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 2cxp_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 0.000 176.332 176.300 0.053 0.000 1.140 1 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1 M CB 0.000 32.643 32.600 0.072 0.000 1.302 2 A N -0.282 122.587 122.820 0.082 0.000 2.435 2 A HA 0.917 5.234 4.320 -0.005 0.000 0.296 2 A C 0.571 178.197 177.584 0.070 0.000 1.147 2 A CA 0.024 52.116 52.037 0.092 0.000 0.775 2 A CB 1.150 20.253 19.000 0.172 0.000 1.340 2 A HN 1.000 nan 8.150 nan 0.000 0.427 3 A N -0.361 122.494 122.820 0.059 0.000 1.908 3 A HA -0.073 4.244 4.320 -0.005 0.000 0.218 3 A C 1.943 179.509 177.584 -0.030 0.000 1.181 3 A CA 2.181 54.230 52.037 0.020 0.000 0.627 3 A CB -0.780 18.232 19.000 0.020 0.000 0.818 3 A HN 1.396 nan 8.150 nan 0.000 0.445 4 L N 0.366 121.525 121.223 -0.106 0.000 2.027 4 L HA -0.116 4.221 4.340 -0.005 0.000 0.206 4 L C 2.672 179.321 176.870 -0.368 0.000 1.074 4 L CA 2.992 57.627 54.840 -0.342 0.000 0.745 4 L CB -0.979 40.662 42.059 -0.697 0.000 0.898 4 L HN 0.539 nan 8.230 nan 0.000 0.433 5 T N -3.511 110.892 114.554 -0.252 0.000 2.995 5 T HA -0.105 4.242 4.350 -0.005 0.000 0.269 5 T C 1.923 176.700 174.700 0.129 0.000 1.091 5 T CA 0.855 62.952 62.100 -0.006 0.000 1.128 5 T CB -0.439 68.485 68.868 0.094 0.000 0.891 5 T HN 0.339 nan 8.240 nan 0.000 0.492 6 R N 1.236 121.777 120.500 0.068 0.000 2.297 6 R HA 0.195 4.532 4.340 -0.005 0.000 0.197 6 R C 0.784 177.131 176.300 0.079 0.000 0.943 6 R CA -0.152 55.993 56.100 0.075 0.000 1.038 6 R CB -0.020 30.309 30.300 0.049 0.000 0.957 6 R HN 0.357 nan 8.270 nan 0.000 0.484 7 N N 1.727 120.481 118.700 0.091 0.000 2.470 7 N HA 0.019 4.756 4.740 -0.005 0.000 0.268 7 N C -1.836 173.758 175.510 0.139 0.000 1.136 7 N CA -1.520 51.588 53.050 0.096 0.000 0.961 7 N CB 1.525 40.058 38.487 0.077 0.000 1.067 7 N HN -0.116 nan 8.380 nan 0.000 0.468 8 P HA -0.083 nan 4.420 nan 0.000 0.219 8 P C 0.672 178.020 177.300 0.080 0.000 1.150 8 P CA 1.198 64.346 63.100 0.080 0.000 0.814 8 P CB 0.542 32.273 31.700 0.051 0.000 0.787 9 Q N -1.178 118.671 119.800 0.081 0.000 2.119 9 Q HA -0.087 4.251 4.340 -0.005 0.000 0.201 9 Q C 1.953 178.016 176.000 0.105 0.000 0.972 9 Q CA 1.167 57.011 55.803 0.068 0.000 0.847 9 Q CB -1.205 27.561 28.738 0.047 0.000 0.903 9 Q HN 0.228 nan 8.270 nan 0.000 0.433 10 F N 0.935 120.896 119.950 0.019 0.000 2.146 10 F HA -0.170 4.354 4.527 -0.005 0.000 0.298 10 F C 1.924 177.760 175.800 0.059 0.000 1.096 10 F CA 1.423 59.443 58.000 0.034 0.000 1.275 10 F CB -0.031 38.976 39.000 0.012 0.000 1.008 10 F HN 0.049 nan 8.300 nan 0.000 0.480 11 Q N 0.237 120.075 119.800 0.064 0.000 2.084 11 Q HA -0.260 4.077 4.340 -0.005 0.000 0.202 11 Q C 2.299 178.272 176.000 -0.045 0.000 0.978 11 Q CA 1.995 57.792 55.803 -0.009 0.000 0.844 11 Q CB -0.318 28.469 28.738 0.081 0.000 0.898 11 Q HN 0.420 nan 8.270 nan 0.000 0.426 12 K N 0.602 121.003 120.400 0.002 0.000 2.057 12 K HA -0.204 4.113 4.320 -0.005 0.000 0.207 12 K C 2.049 178.685 176.600 0.060 0.000 1.049 12 K CA 1.021 57.331 56.287 0.039 0.000 0.931 12 K CB -0.133 32.392 32.500 0.042 0.000 0.714 12 K HN 0.105 nan 8.250 nan 0.000 0.440 13 L N 1.250 122.465 121.223 -0.014 0.000 1.994 13 L HA -0.161 4.176 4.340 -0.005 0.000 0.208 13 L C 2.216 179.144 176.870 0.097 0.000 1.071 13 L CA 1.381 56.244 54.840 0.037 0.000 0.745 13 L CB -0.593 41.451 42.059 -0.027 0.000 0.892 13 L HN 0.263 nan 8.230 nan 0.000 0.431 14 L N -0.392 120.703 121.223 -0.213 0.000 2.042 14 L HA -0.212 4.125 4.340 -0.005 0.000 0.210 14 L C 2.494 179.376 176.870 0.020 0.000 1.076 14 L CA 2.014 56.733 54.840 -0.203 0.000 0.749 14 L CB -0.668 41.123 42.059 -0.447 0.000 0.893 14 L HN 0.446 nan 8.230 nan 0.000 0.432 15 E N -1.275 118.946 120.200 0.035 0.000 2.077 15 E HA -0.303 4.044 4.350 -0.005 0.000 0.193 15 E C 1.998 178.678 176.600 0.133 0.000 0.989 15 E CA 1.662 58.104 56.400 0.069 0.000 0.800 15 E CB -0.660 29.072 29.700 0.054 0.000 0.746 15 E HN 0.564 nan 8.360 nan 0.000 0.452 16 W N 0.647 121.972 121.300 0.041 0.000 2.358 16 W HA -0.206 4.451 4.660 -0.006 0.000 0.303 16 W C 2.493 179.084 176.519 0.120 0.000 1.208 16 W CA 2.146 59.537 57.345 0.076 0.000 1.274 16 W CB -0.433 29.080 29.460 0.087 0.000 1.138 16 W HN 0.285 nan 8.180 nan 0.000 0.515 17 H N 0.441 119.792 119.070 0.467 0.000 2.319 17 H HA -0.180 4.373 4.556 -0.005 0.000 0.299 17 H C 2.278 177.570 175.328 -0.060 0.000 1.092 17 H CA 2.278 58.469 56.048 0.239 0.000 1.302 17 H CB -0.251 29.479 29.762 -0.052 0.000 1.373 17 H HN 0.125 nan 8.280 nan 0.000 0.497 18 R N 0.029 120.554 120.500 0.042 0.000 2.091 18 R HA -0.111 4.226 4.340 -0.005 0.000 0.238 18 R C 2.540 178.750 176.300 -0.150 0.000 1.136 18 R CA 1.625 57.697 56.100 -0.047 0.000 0.959 18 R CB -0.243 30.056 30.300 -0.001 0.000 0.856 18 R HN 0.372 nan 8.270 nan 0.000 0.437 19 A N -0.222 122.482 122.820 -0.192 0.000 1.975 19 A HA -0.010 4.307 4.320 -0.005 0.000 0.215 19 A C 1.411 178.773 177.584 -0.370 0.000 1.170 19 A CA 1.148 53.033 52.037 -0.253 0.000 0.656 19 A CB 0.043 18.892 19.000 -0.251 0.000 0.821 19 A HN 0.349 nan 8.150 nan 0.000 0.449 20 N N -0.991 117.369 118.700 -0.567 0.000 2.297 20 N HA -0.040 4.697 4.740 -0.005 0.000 0.208 20 N C 1.685 176.931 175.510 -0.440 0.000 1.176 20 N CA 1.057 53.678 53.050 -0.715 0.000 0.882 20 N CB 0.133 37.649 38.487 -1.619 0.000 1.134 20 N HN 0.512 nan 8.380 nan 0.000 0.489 21 S N 1.242 116.730 115.700 -0.353 0.000 2.400 21 S HA -0.058 4.409 4.470 -0.005 0.000 0.232 21 S C 2.087 176.670 174.600 -0.028 0.000 1.025 21 S CA 1.016 59.135 58.200 -0.136 0.000 0.993 21 S CB -0.288 62.496 63.200 -0.694 0.000 0.808 21 S HN 0.266 nan 8.310 nan 0.000 0.478 22 A N 2.415 125.172 122.820 -0.105 0.000 2.125 22 A HA -0.044 4.273 4.320 -0.005 0.000 0.219 22 A C 1.884 179.470 177.584 0.004 0.000 1.156 22 A CA 1.368 53.387 52.037 -0.029 0.000 0.671 22 A CB -0.899 18.067 19.000 -0.056 0.000 0.794 22 A HN 0.790 nan 8.150 nan 0.000 0.459 23 N N -0.730 117.960 118.700 -0.016 0.000 2.422 23 N HA 0.169 4.906 4.740 -0.005 0.000 0.181 23 N C -0.312 175.247 175.510 0.081 0.000 1.080 23 N CA -0.161 52.897 53.050 0.013 0.000 0.893 23 N CB 0.026 38.495 38.487 -0.030 0.000 0.973 23 N HN 0.372 nan 8.380 nan 0.000 0.456 24 L N 1.672 122.981 121.223 0.143 0.000 2.325 24 L HA 0.228 4.566 4.340 -0.005 0.000 0.284 24 L C -0.296 176.678 176.870 0.173 0.000 1.089 24 L CA 0.144 55.110 54.840 0.209 0.000 0.836 24 L CB 0.494 42.766 42.059 0.354 0.000 1.184 24 L HN -0.054 nan 8.230 nan 0.000 0.444 25 K N 3.348 123.830 120.400 0.136 0.000 2.507 25 K HA 0.339 4.656 4.320 -0.005 0.000 0.252 25 K C 0.558 177.234 176.600 0.126 0.000 0.943 25 K CA -0.576 55.783 56.287 0.120 0.000 0.808 25 K CB 2.239 34.794 32.500 0.091 0.000 1.142 25 K HN 0.414 nan 8.250 nan 0.000 0.426 26 L N 1.694 123.004 121.223 0.144 0.000 2.012 26 L HA -0.223 4.114 4.340 -0.005 0.000 0.210 26 L C 2.294 179.313 176.870 0.247 0.000 1.073 26 L CA 1.535 56.496 54.840 0.202 0.000 0.748 26 L CB -0.317 41.854 42.059 0.186 0.000 0.891 26 L HN 0.621 nan 8.230 nan 0.000 0.431 27 R N 0.149 120.736 120.500 0.144 0.000 2.112 27 R HA -0.222 4.115 4.340 -0.005 0.000 0.242 27 R C 2.247 178.629 176.300 0.136 0.000 1.137 27 R CA 2.121 58.289 56.100 0.114 0.000 0.944 27 R CB -0.319 30.018 30.300 0.063 0.000 0.857 27 R HN 0.510 nan 8.270 nan 0.000 0.435 28 E N 0.292 120.556 120.200 0.106 0.000 2.106 28 E HA -0.158 4.189 4.350 -0.005 0.000 0.192 28 E C 2.153 178.796 176.600 0.071 0.000 0.984 28 E CA 0.871 57.320 56.400 0.081 0.000 0.806 28 E CB -0.094 29.645 29.700 0.065 0.000 0.750 28 E HN 0.301 nan 8.360 nan 0.000 0.458 29 L N -0.029 121.231 121.223 0.062 0.000 2.042 29 L HA -0.189 4.149 4.340 -0.005 0.000 0.210 29 L C 2.283 179.083 176.870 -0.115 0.000 1.076 29 L CA 1.234 56.042 54.840 -0.053 0.000 0.749 29 L CB -0.355 41.623 42.059 -0.136 0.000 0.893 29 L HN 0.092 nan 8.230 nan 0.000 0.432 30 F N -0.323 119.607 119.950 -0.033 0.000 2.206 30 F HA -0.138 4.388 4.527 -0.000 0.000 0.298 30 F C 2.702 178.498 175.800 -0.005 0.000 1.090 30 F CA 0.991 58.977 58.000 -0.023 0.000 1.323 30 F CB -0.149 38.836 39.000 -0.025 0.000 1.028 30 F HN 0.005 nan 8.300 nan 0.000 0.492 31 E N 0.071 120.374 120.200 0.171 0.000 2.150 31 E HA -0.124 4.223 4.350 -0.005 0.000 0.193 31 E C 2.289 178.927 176.600 0.063 0.000 0.985 31 E CA 1.026 57.486 56.400 0.100 0.000 0.814 31 E CB -0.365 29.380 29.700 0.076 0.000 0.752 31 E HN 0.325 nan 8.360 nan 0.000 0.466 32 A N 0.627 123.474 122.820 0.044 0.000 2.119 32 A HA -0.072 4.245 4.320 -0.005 0.000 0.216 32 A C 0.456 178.051 177.584 0.019 0.000 1.152 32 A CA 0.754 52.807 52.037 0.027 0.000 0.708 32 A CB 0.213 19.225 19.000 0.019 0.000 0.805 32 A HN 0.061 nan 8.150 nan 0.000 0.460 33 D N -1.747 118.659 120.400 0.011 0.000 2.319 33 D HA 0.248 4.885 4.640 -0.005 0.000 0.237 33 D C -2.284 174.032 176.300 0.026 0.000 1.353 33 D CA -1.326 52.678 54.000 0.007 0.000 0.992 33 D CB 1.432 42.218 40.800 -0.023 0.000 1.368 33 D HN -0.056 nan 8.370 nan 0.000 0.564 34 P HA -0.027 nan 4.420 nan 0.000 0.230 34 P C 0.514 177.874 177.300 0.099 0.000 1.158 34 P CA 0.508 63.657 63.100 0.083 0.000 0.769 34 P CB 0.548 32.288 31.700 0.066 0.000 0.807 35 E N -0.287 119.959 120.200 0.077 0.000 2.476 35 E HA 0.015 4.362 4.350 -0.005 0.000 0.191 35 E C 1.888 178.549 176.600 0.102 0.000 1.064 35 E CA -0.100 56.353 56.400 0.089 0.000 0.866 35 E CB -0.235 29.500 29.700 0.058 0.000 0.952 35 E HN 0.306 nan 8.360 nan 0.000 0.492 36 R N 0.099 120.637 120.500 0.064 0.000 2.080 36 R HA -0.179 4.158 4.340 -0.005 0.000 0.236 36 R C 2.122 178.482 176.300 0.100 0.000 1.137 36 R CA 1.423 57.510 56.100 -0.023 0.000 0.943 36 R CB -0.377 29.614 30.300 -0.514 0.000 0.846 36 R HN 0.165 nan 8.270 nan 0.000 0.431 37 F N 1.960 121.943 119.950 0.055 0.000 2.095 37 F HA -0.240 4.284 4.527 -0.004 0.000 0.298 37 F C 1.784 177.618 175.800 0.057 0.000 1.104 37 F CA 1.825 59.885 58.000 0.099 0.000 1.232 37 F CB -0.424 38.662 39.000 0.144 0.000 0.987 37 F HN 0.103 nan 8.300 nan 0.000 0.475 38 N N 0.878 119.567 118.700 -0.017 0.000 2.149 38 N HA -0.187 4.550 4.740 -0.005 0.000 0.188 38 N C 1.294 176.688 175.510 -0.193 0.000 1.019 38 N CA 1.506 54.470 53.050 -0.143 0.000 0.857 38 N CB -0.662 37.843 38.487 0.030 0.000 0.997 38 N HN 0.415 nan 8.380 nan 0.000 0.426 39 N N -0.377 118.256 118.700 -0.111 0.000 2.424 39 N HA 0.012 4.749 4.740 -0.005 0.000 0.178 39 N C -0.114 175.088 175.510 -0.514 0.000 1.060 39 N CA 0.371 53.277 53.050 -0.241 0.000 0.901 39 N CB 0.083 38.456 38.487 -0.190 0.000 0.979 39 N HN 0.198 nan 8.380 nan 0.000 0.451 40 F N 0.332 120.020 119.950 -0.436 0.000 2.841 40 F HA 0.302 4.827 4.527 -0.004 0.000 0.358 40 F C 0.305 175.327 175.800 -1.296 0.000 1.261 40 F CA -0.672 56.808 58.000 -0.867 0.000 1.233 40 F CB 0.260 38.863 39.000 -0.661 0.000 1.008 40 F HN -0.209 nan 8.300 nan 0.000 0.507 41 S N -0.123 115.190 115.700 -0.645 0.000 2.570 41 S HA 0.845 5.313 4.470 -0.005 0.000 0.270 41 S C -1.341 173.201 174.600 -0.096 0.000 1.149 41 S CA -0.802 57.161 58.200 -0.395 0.000 0.837 41 S CB 2.068 64.875 63.200 -0.656 0.000 1.124 41 S HN 0.111 nan 8.310 nan 0.000 0.465 42 L N 2.350 123.621 121.223 0.080 0.000 2.372 42 L HA 0.529 4.866 4.340 -0.005 0.000 0.274 42 L C -0.656 176.283 176.870 0.115 0.000 0.988 42 L CA -0.707 54.202 54.840 0.116 0.000 0.833 42 L CB 1.814 43.988 42.059 0.193 0.000 1.236 42 L HN 0.740 nan 8.230 nan 0.000 0.410 43 N N 5.045 123.809 118.700 0.106 0.000 2.558 43 N HA 0.327 5.064 4.740 -0.005 0.000 0.233 43 N C -0.966 174.638 175.510 0.155 0.000 1.038 43 N CA -0.285 52.861 53.050 0.160 0.000 0.934 43 N CB 0.588 39.185 38.487 0.182 0.000 1.175 43 N HN 0.522 nan 8.380 nan 0.000 0.512 44 L N 2.427 123.720 121.223 0.117 0.000 2.281 44 L HA 0.265 4.603 4.340 -0.005 0.000 0.285 44 L C 0.644 177.414 176.870 -0.166 0.000 1.074 44 L CA -0.606 54.273 54.840 0.066 0.000 0.817 44 L CB 0.444 42.546 42.059 0.071 0.000 1.168 44 L HN 0.376 nan 8.230 nan 0.000 0.434 45 N N 1.636 120.208 118.700 -0.213 0.000 2.462 45 N HA 0.096 4.833 4.740 -0.005 0.000 0.242 45 N C 0.808 176.120 175.510 -0.330 0.000 1.010 45 N CA -0.317 52.391 53.050 -0.570 0.000 0.939 45 N CB 1.332 39.541 38.487 -0.463 0.000 1.127 45 N HN 0.650 nan 8.380 nan 0.000 0.509 46 T N 0.538 114.720 114.554 -0.620 0.000 3.129 46 T HA 0.051 4.398 4.350 -0.005 0.000 0.251 46 T C 0.855 175.304 174.700 -0.419 0.000 1.117 46 T CA 0.154 61.705 62.100 -0.915 0.000 1.034 46 T CB -0.212 68.023 68.868 -1.054 0.000 0.968 46 T HN 0.571 nan 8.240 nan 0.000 0.526 47 N N 1.066 119.554 118.700 -0.354 0.000 2.900 47 N HA -0.203 4.535 4.740 -0.005 0.000 0.240 47 N C -0.329 174.712 175.510 -0.782 0.000 0.953 47 N CA 1.497 54.291 53.050 -0.426 0.000 0.950 47 N CB -1.679 36.607 38.487 -0.335 0.000 1.102 47 N HN 0.749 nan 8.380 nan 0.000 0.593 48 H N -1.250 117.549 119.070 -0.451 0.000 2.750 48 H HA 0.560 5.113 4.556 -0.005 0.000 0.239 48 H C 0.950 176.095 175.328 -0.305 0.000 1.210 48 H CA 0.451 56.176 56.048 -0.537 0.000 0.936 48 H CB 0.289 29.289 29.762 -1.270 0.000 2.074 48 H HN 0.472 nan 8.280 nan 0.000 0.622 49 G N 0.571 109.311 108.800 -0.101 0.000 2.428 49 G HA2 -0.111 3.846 3.960 -0.005 0.000 0.681 49 G HA3 -0.111 3.846 3.960 -0.005 0.000 0.681 49 G C -1.699 173.214 174.900 0.023 0.000 1.340 49 G CA -1.108 44.022 45.100 0.050 0.000 0.915 49 G HN 0.303 nan 8.290 nan 0.000 0.645 50 H N -0.842 118.226 119.070 -0.004 0.000 2.479 50 H HA 0.737 5.290 4.556 -0.005 0.000 0.335 50 H C 0.418 175.786 175.328 0.067 0.000 1.142 50 H CA -0.339 55.712 56.048 0.005 0.000 1.234 50 H CB 1.435 31.216 29.762 0.033 0.000 1.503 50 H HN 0.533 nan 8.280 nan 0.000 0.510 51 I N 3.408 124.056 120.570 0.129 0.000 2.411 51 I HA 0.113 4.280 4.170 -0.005 0.000 0.284 51 I C -0.960 175.272 176.117 0.192 0.000 1.012 51 I CA -0.787 60.623 61.300 0.183 0.000 1.119 51 I CB 1.302 39.357 38.000 0.091 0.000 1.261 51 I HN 0.197 nan 8.210 nan 0.000 0.448 52 L N 8.779 130.145 121.223 0.238 0.000 2.257 52 L HA 0.454 4.791 4.340 -0.005 0.000 0.290 52 L C -0.567 176.454 176.870 0.251 0.000 1.044 52 L CA -0.114 54.864 54.840 0.231 0.000 0.810 52 L CB 1.257 43.464 42.059 0.246 0.000 1.193 52 L HN 0.323 nan 8.230 nan 0.000 0.425 53 V N 4.971 125.023 119.914 0.230 0.000 2.277 53 V HA 0.273 4.390 4.120 -0.005 0.000 0.269 53 V C -0.406 175.869 176.094 0.302 0.000 1.036 53 V CA -0.586 61.874 62.300 0.268 0.000 0.821 53 V CB 0.842 32.803 31.823 0.230 0.000 1.052 53 V HN 0.709 nan 8.190 nan 0.000 0.462 54 D N 4.235 124.818 120.400 0.304 0.000 2.396 54 D HA 0.195 4.832 4.640 -0.005 0.000 0.225 54 D C 0.254 176.731 176.300 0.295 0.000 1.121 54 D CA -0.454 53.700 54.000 0.257 0.000 0.853 54 D CB 0.853 41.871 40.800 0.363 0.000 1.043 54 D HN 0.644 nan 8.370 nan 0.000 0.500 55 Y N 1.396 121.820 120.300 0.207 0.000 2.658 55 Y HA 0.229 4.776 4.550 -0.005 0.000 0.276 55 Y C 1.556 177.598 175.900 0.237 0.000 1.167 55 Y CA -0.243 57.991 58.100 0.223 0.000 1.230 55 Y CB -0.332 38.249 38.460 0.202 0.000 1.144 55 Y HN 0.207 nan 8.280 nan 0.000 0.529 56 S N 0.394 116.125 115.700 0.051 0.000 2.428 56 S HA -0.070 4.397 4.470 -0.005 0.000 0.230 56 S C 1.093 175.817 174.600 0.207 0.000 1.014 56 S CA 0.368 58.584 58.200 0.027 0.000 0.957 56 S CB -0.320 62.969 63.200 0.148 0.000 0.784 56 S HN 0.500 nan 8.310 nan 0.000 0.499 57 K N 1.905 122.499 120.400 0.324 0.000 2.968 57 K HA 0.252 4.569 4.320 -0.005 0.000 0.249 57 K C -0.717 176.025 176.600 0.236 0.000 1.062 57 K CA -0.076 56.396 56.287 0.308 0.000 1.215 57 K CB -0.480 32.086 32.500 0.110 0.000 1.097 57 K HN 0.453 nan 8.250 nan 0.000 0.462 58 N N 0.310 119.154 118.700 0.241 0.000 2.384 58 N HA 0.265 5.002 4.740 -0.005 0.000 0.301 58 N C -0.561 175.115 175.510 0.277 0.000 1.133 58 N CA -0.639 52.608 53.050 0.328 0.000 0.853 58 N CB 1.429 40.166 38.487 0.416 0.000 1.241 58 N HN -0.005 nan 8.380 nan 0.000 0.502 59 L N 2.205 123.690 121.223 0.436 0.000 2.416 59 L HA 0.212 4.549 4.340 -0.005 0.000 0.243 59 L C -0.672 176.470 176.870 0.453 0.000 1.373 59 L CA -0.350 54.756 54.840 0.443 0.000 1.227 59 L CB -1.043 41.338 42.059 0.536 0.000 1.428 59 L HN 0.288 nan 8.230 nan 0.000 0.425 60 V N -2.030 117.972 119.914 0.147 0.000 2.925 60 V HA 0.798 4.915 4.120 -0.005 0.000 0.311 60 V C -0.046 175.989 176.094 -0.098 0.000 1.104 60 V CA -0.647 61.620 62.300 -0.056 0.000 0.954 60 V CB 1.821 33.571 31.823 -0.122 0.000 1.022 60 V HN 0.301 nan 8.190 nan 0.000 0.427 61 S N 2.036 117.685 115.700 -0.084 0.000 2.747 61 S HA 0.497 4.964 4.470 -0.005 0.000 0.300 61 S C 0.861 175.539 174.600 0.130 0.000 1.121 61 S CA -0.140 58.064 58.200 0.007 0.000 0.995 61 S CB 1.805 65.025 63.200 0.033 0.000 1.113 61 S HN 1.045 nan 8.310 nan 0.000 0.547 62 K N 0.449 120.998 120.400 0.249 0.000 2.089 62 K HA -0.224 4.093 4.320 -0.005 0.000 0.210 62 K C 1.567 178.119 176.600 -0.080 0.000 1.048 62 K CA 2.128 58.470 56.287 0.092 0.000 0.926 62 K CB -0.369 32.160 32.500 0.048 0.000 0.714 62 K HN 0.680 nan 8.250 nan 0.000 0.448 63 E N 0.084 120.209 120.200 -0.125 0.000 2.077 63 E HA -0.137 4.210 4.350 -0.005 0.000 0.193 63 E C 1.924 178.252 176.600 -0.453 0.000 0.989 63 E CA 1.206 57.459 56.400 -0.244 0.000 0.800 63 E CB -0.094 29.487 29.700 -0.198 0.000 0.746 63 E HN 0.100 nan 8.360 nan 0.000 0.452 64 V N 0.628 120.176 119.914 -0.609 0.000 2.343 64 V HA -0.273 3.844 4.120 -0.005 0.000 0.247 64 V C 2.123 177.891 176.094 -0.543 0.000 1.051 64 V CA 1.492 63.303 62.300 -0.815 0.000 1.036 64 V CB -0.413 30.788 31.823 -1.038 0.000 0.654 64 V HN 0.318 nan 8.190 nan 0.000 0.451 65 M N -0.565 118.835 119.600 -0.333 0.000 2.159 65 M HA -0.182 4.295 4.480 -0.005 0.000 0.263 65 M C 2.230 178.402 176.300 -0.214 0.000 1.063 65 M CA 1.597 56.761 55.300 -0.226 0.000 1.110 65 M CB -1.274 31.262 32.600 -0.105 0.000 1.374 65 M HN 0.422 nan 8.290 nan 0.000 0.411 66 Q N -0.529 119.146 119.800 -0.208 0.000 2.084 66 Q HA -0.121 4.216 4.340 -0.005 0.000 0.202 66 Q C 2.149 178.046 176.000 -0.171 0.000 0.978 66 Q CA 1.450 57.151 55.803 -0.170 0.000 0.844 66 Q CB -0.160 28.487 28.738 -0.151 0.000 0.898 66 Q HN 0.498 nan 8.270 nan 0.000 0.426 67 M N 0.010 119.474 119.600 -0.227 0.000 2.159 67 M HA -0.172 4.305 4.480 -0.005 0.000 0.263 67 M C 2.075 178.287 176.300 -0.148 0.000 1.063 67 M CA 1.260 56.444 55.300 -0.192 0.000 1.110 67 M CB -0.180 32.261 32.600 -0.265 0.000 1.374 67 M HN 0.238 nan 8.290 nan 0.000 0.411 68 L N -0.756 120.353 121.223 -0.189 0.000 2.056 68 L HA -0.172 4.165 4.340 -0.005 0.000 0.207 68 L C 2.406 179.217 176.870 -0.098 0.000 1.078 68 L CA 0.826 55.587 54.840 -0.132 0.000 0.749 68 L CB -0.560 41.391 42.059 -0.180 0.000 0.901 68 L HN 0.093 nan 8.230 nan 0.000 0.433 69 V N -0.157 119.688 119.914 -0.115 0.000 2.343 69 V HA -0.283 3.834 4.120 -0.005 0.000 0.247 69 V C 2.322 178.371 176.094 -0.074 0.000 1.051 69 V CA 1.831 64.075 62.300 -0.094 0.000 1.036 69 V CB -0.496 31.264 31.823 -0.104 0.000 0.654 69 V HN 0.461 nan 8.190 nan 0.000 0.451 70 E N -0.195 119.960 120.200 -0.074 0.000 2.110 70 E HA -0.245 4.102 4.350 -0.005 0.000 0.193 70 E C 2.088 178.668 176.600 -0.033 0.000 0.988 70 E CA 1.312 57.680 56.400 -0.054 0.000 0.804 70 E CB -0.222 29.446 29.700 -0.053 0.000 0.745 70 E HN 0.443 nan 8.360 nan 0.000 0.458 71 L N 0.828 122.037 121.223 -0.024 0.000 2.056 71 L HA -0.070 4.267 4.340 -0.005 0.000 0.207 71 L C 2.178 179.037 176.870 -0.018 0.000 1.078 71 L CA 1.887 56.730 54.840 0.005 0.000 0.749 71 L CB -0.627 41.462 42.059 0.050 0.000 0.901 71 L HN 0.039 nan 8.230 nan 0.000 0.433 72 A N -0.362 122.435 122.820 -0.037 0.000 1.883 72 A HA -0.254 4.063 4.320 -0.005 0.000 0.217 72 A C 2.332 179.893 177.584 -0.039 0.000 1.186 72 A CA 2.127 54.137 52.037 -0.046 0.000 0.624 72 A CB -0.551 18.423 19.000 -0.044 0.000 0.822 72 A HN 0.524 nan 8.150 nan 0.000 0.444 73 K N 0.098 120.474 120.400 -0.040 0.000 2.026 73 K HA -0.120 4.197 4.320 -0.005 0.000 0.208 73 K C 2.237 178.818 176.600 -0.031 0.000 1.048 73 K CA 1.690 57.953 56.287 -0.040 0.000 0.929 73 K CB -0.282 32.190 32.500 -0.046 0.000 0.713 73 K HN 0.645 nan 8.250 nan 0.000 0.439 74 S N 0.492 116.178 115.700 -0.023 0.000 2.607 74 S HA 0.050 4.517 4.470 -0.005 0.000 0.224 74 S C 1.488 176.080 174.600 -0.014 0.000 0.969 74 S CA 0.240 58.431 58.200 -0.014 0.000 0.927 74 S CB 0.119 63.317 63.200 -0.003 0.000 0.772 74 S HN 0.121 nan 8.310 nan 0.000 0.533 75 R N 0.530 121.016 120.500 -0.024 0.000 2.362 75 R HA 0.284 4.621 4.340 -0.005 0.000 0.227 75 R C 1.417 177.698 176.300 -0.031 0.000 0.905 75 R CA 0.562 56.643 56.100 -0.033 0.000 1.067 75 R CB -0.283 29.983 30.300 -0.057 0.000 1.078 75 R HN 0.618 nan 8.270 nan 0.000 0.516 76 G N 0.655 109.441 108.800 -0.024 0.000 2.137 76 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.237 76 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.237 76 G C 0.891 175.790 174.900 -0.002 0.000 1.002 76 G CA 0.343 45.434 45.100 -0.014 0.000 0.702 76 G HN 0.158 nan 8.290 nan 0.000 0.515 77 V N 0.185 120.094 119.914 -0.008 0.000 2.287 77 V HA -0.225 3.892 4.120 -0.005 0.000 0.248 77 V C 2.666 178.792 176.094 0.053 0.000 1.053 77 V CA 2.931 65.251 62.300 0.032 0.000 1.027 77 V CB -0.434 31.407 31.823 0.031 0.000 0.646 77 V HN 0.667 nan 8.190 nan 0.000 0.447 78 E N 0.144 120.330 120.200 -0.022 0.000 2.051 78 E HA -0.211 4.136 4.350 -0.005 0.000 0.192 78 E C 2.329 178.884 176.600 -0.074 0.000 0.991 78 E CA 1.372 57.718 56.400 -0.090 0.000 0.799 78 E CB -0.342 29.289 29.700 -0.115 0.000 0.748 78 E HN 0.612 nan 8.360 nan 0.000 0.449 79 A N 1.516 124.317 122.820 -0.032 0.000 1.898 79 A HA -0.063 4.254 4.320 -0.005 0.000 0.216 79 A C 2.397 180.008 177.584 0.044 0.000 1.181 79 A CA 1.583 53.611 52.037 -0.015 0.000 0.620 79 A CB -0.559 18.435 19.000 -0.010 0.000 0.819 79 A HN 0.284 nan 8.150 nan 0.000 0.442 80 A N -0.154 122.732 122.820 0.111 0.000 1.902 80 A HA -0.169 4.148 4.320 -0.005 0.000 0.217 80 A C 2.265 180.104 177.584 0.426 0.000 1.181 80 A CA 1.708 53.896 52.037 0.251 0.000 0.623 80 A CB -0.536 18.597 19.000 0.221 0.000 0.818 80 A HN 0.566 nan 8.150 nan 0.000 0.443 81 R N -0.174 120.541 120.500 0.358 0.000 2.080 81 R HA -0.201 4.136 4.340 -0.005 0.000 0.236 81 R C 1.437 177.731 176.300 -0.011 0.000 1.137 81 R CA 2.121 58.287 56.100 0.111 0.000 0.943 81 R CB -0.539 29.601 30.300 -0.267 0.000 0.846 81 R HN 0.419 nan 8.270 nan 0.000 0.431 82 D N 0.489 120.828 120.400 -0.101 0.000 2.123 82 D HA -0.151 4.486 4.640 -0.005 0.000 0.196 82 D C 1.613 177.907 176.300 -0.011 0.000 0.992 82 D CA 1.148 55.078 54.000 -0.116 0.000 0.833 82 D CB -0.486 40.229 40.800 -0.141 0.000 0.954 82 D HN 0.303 nan 8.370 nan 0.000 0.455 83 N N 0.194 118.911 118.700 0.029 0.000 2.166 83 N HA -0.128 4.609 4.740 -0.005 0.000 0.186 83 N C 1.787 177.305 175.510 0.012 0.000 1.019 83 N CA 0.501 53.571 53.050 0.034 0.000 0.856 83 N CB -0.367 38.164 38.487 0.074 0.000 0.993 83 N HN 0.306 nan 8.380 nan 0.000 0.426 84 M N -0.500 119.117 119.600 0.028 0.000 2.067 84 M HA -0.125 4.353 4.480 -0.005 0.000 0.260 84 M C 1.357 177.526 176.300 -0.219 0.000 1.069 84 M CA 1.609 56.828 55.300 -0.136 0.000 1.117 84 M CB -0.158 32.264 32.600 -0.297 0.000 1.334 84 M HN -0.065 nan 8.290 nan 0.000 0.407 85 F N 0.473 120.254 119.950 -0.281 0.000 2.293 85 F HA -0.115 4.409 4.527 -0.005 0.000 0.300 85 F C 2.729 178.385 175.800 -0.240 0.000 1.086 85 F CA 1.578 59.412 58.000 -0.278 0.000 1.375 85 F CB -0.443 38.392 39.000 -0.276 0.000 1.045 85 F HN 0.399 nan 8.300 nan 0.000 0.516 86 S N -1.104 114.574 115.700 -0.035 0.000 2.575 86 S HA 0.342 4.809 4.470 -0.005 0.000 0.215 86 S C 1.660 176.176 174.600 -0.141 0.000 0.966 86 S CA 0.378 58.529 58.200 -0.082 0.000 0.911 86 S CB 0.012 63.175 63.200 -0.060 0.000 0.780 86 S HN 0.523 nan 8.310 nan 0.000 0.514 87 G N 0.834 109.520 108.800 -0.191 0.000 2.132 87 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.234 87 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.234 87 G C 0.054 174.868 174.900 -0.144 0.000 0.989 87 G CA 0.022 44.981 45.100 -0.236 0.000 0.676 87 G HN 0.636 nan 8.290 nan 0.000 0.522 88 S N 0.159 115.807 115.700 -0.086 0.000 2.568 88 S HA 0.272 4.739 4.470 -0.005 0.000 0.282 88 S C 0.901 175.496 174.600 -0.007 0.000 1.338 88 S CA 0.040 58.223 58.200 -0.028 0.000 1.045 88 S CB 0.860 64.065 63.200 0.008 0.000 0.873 88 S HN 0.398 nan 8.310 nan 0.000 0.516 89 K N 2.481 122.902 120.400 0.035 0.000 2.480 89 K HA 0.094 4.411 4.320 -0.005 0.000 0.241 89 K C 1.072 177.751 176.600 0.131 0.000 1.261 89 K CA -0.012 56.319 56.287 0.072 0.000 1.193 89 K CB -0.728 31.825 32.500 0.088 0.000 1.598 89 K HN 0.622 nan 8.250 nan 0.000 0.278 90 I N -2.342 118.300 120.570 0.121 0.000 3.001 90 I HA -0.085 4.082 4.170 -0.005 0.000 0.268 90 I C 0.741 177.009 176.117 0.251 0.000 1.267 90 I CA 0.393 61.830 61.300 0.227 0.000 1.472 90 I CB -0.148 37.990 38.000 0.231 0.000 1.089 90 I HN 0.091 nan 8.210 nan 0.000 0.468 91 N N 1.714 120.500 118.700 0.144 0.000 2.739 91 N HA -0.028 4.709 4.740 -0.005 0.000 0.266 91 N C 0.642 176.198 175.510 0.076 0.000 1.168 91 N CA -0.332 52.769 53.050 0.084 0.000 1.055 91 N CB -0.119 38.442 38.487 0.122 0.000 1.393 91 N HN 0.535 nan 8.380 nan 0.000 0.514 92 Y N 0.375 120.793 120.300 0.197 0.000 2.373 92 Y HA 0.002 4.549 4.550 -0.005 0.000 0.293 92 Y C 2.192 178.200 175.900 0.180 0.000 1.129 92 Y CA 1.060 59.256 58.100 0.161 0.000 1.226 92 Y CB -1.134 37.404 38.460 0.131 0.000 1.000 92 Y HN 0.313 nan 8.280 nan 0.000 0.549 93 T N -1.992 112.676 114.554 0.191 0.000 2.951 93 T HA -0.074 4.273 4.350 -0.005 0.000 0.268 93 T C 1.249 176.172 174.700 0.371 0.000 1.073 93 T CA 1.445 63.745 62.100 0.333 0.000 1.134 93 T CB -0.264 68.886 68.868 0.469 0.000 0.884 93 T HN 0.583 nan 8.240 nan 0.000 0.479 94 E N 0.417 120.784 120.200 0.278 0.000 2.489 94 E HA 0.128 4.475 4.350 -0.005 0.000 0.204 94 E C -0.150 176.562 176.600 0.186 0.000 1.006 94 E CA 0.005 56.552 56.400 0.245 0.000 0.936 94 E CB 0.265 30.052 29.700 0.146 0.000 1.002 94 E HN 0.401 nan 8.360 nan 0.000 0.488 95 D N 1.564 122.074 120.400 0.182 0.000 2.737 95 D HA -0.183 4.454 4.640 -0.005 0.000 0.238 95 D C -0.943 175.442 176.300 0.141 0.000 1.157 95 D CA 0.797 54.892 54.000 0.159 0.000 0.694 95 D CB -0.671 40.214 40.800 0.142 0.000 1.021 95 D HN 0.109 nan 8.370 nan 0.000 0.420 96 R N -0.192 120.393 120.500 0.141 0.000 2.750 96 R HA 0.834 5.171 4.340 -0.005 0.000 0.281 96 R C 0.168 176.541 176.300 0.122 0.000 0.972 96 R CA -0.489 55.701 56.100 0.150 0.000 0.912 96 R CB 1.617 32.014 30.300 0.161 0.000 1.187 96 R HN 0.152 nan 8.270 nan 0.000 0.464 97 A N 1.324 124.220 122.820 0.126 0.000 2.366 97 A HA 0.391 4.708 4.320 -0.005 0.000 0.250 97 A C -0.302 177.298 177.584 0.025 0.000 1.099 97 A CA -0.200 51.847 52.037 0.018 0.000 0.794 97 A CB 0.556 19.487 19.000 -0.116 0.000 1.056 97 A HN 0.377 nan 8.150 nan 0.000 0.499 98 V N 1.256 121.074 119.914 -0.159 0.000 2.385 98 V HA 0.314 4.431 4.120 -0.005 0.000 0.277 98 V C -0.328 175.527 176.094 -0.397 0.000 1.012 98 V CA 0.129 62.252 62.300 -0.294 0.000 0.832 98 V CB 0.581 31.947 31.823 -0.761 0.000 1.028 98 V HN 0.697 nan 8.190 nan 0.000 0.436 99 L N 4.825 125.954 121.223 -0.156 0.000 3.193 99 L HA 0.305 4.642 4.340 -0.005 0.000 0.305 99 L C 1.782 178.621 176.870 -0.052 0.000 1.299 99 L CA -0.279 54.365 54.840 -0.327 0.000 0.904 99 L CB 0.201 41.838 42.059 -0.703 0.000 1.331 99 L HN 0.806 nan 8.230 nan 0.000 0.588 100 H N -0.594 118.494 119.070 0.030 0.000 2.456 100 H HA -0.101 4.452 4.556 -0.005 0.000 0.296 100 H C 1.944 177.203 175.328 -0.115 0.000 1.079 100 H CA 1.644 57.747 56.048 0.091 0.000 1.322 100 H CB -0.615 29.237 29.762 0.151 0.000 1.388 100 H HN 0.437 nan 8.280 nan 0.000 0.538 101 V N -0.454 119.160 119.914 -0.500 0.000 2.594 101 V HA -0.013 4.104 4.120 -0.005 0.000 0.253 101 V C 2.774 178.714 176.094 -0.258 0.000 1.069 101 V CA 1.266 63.301 62.300 -0.442 0.000 1.082 101 V CB -1.131 30.204 31.823 -0.813 0.000 0.680 101 V HN 0.480 nan 8.190 nan 0.000 0.469 102 A N 0.910 123.583 122.820 -0.246 0.000 1.930 102 A HA 0.042 4.359 4.320 -0.005 0.000 0.217 102 A C 2.188 179.775 177.584 0.004 0.000 1.175 102 A CA 1.831 53.766 52.037 -0.171 0.000 0.627 102 A CB -0.626 18.161 19.000 -0.356 0.000 0.815 102 A HN 0.587 nan 8.150 nan 0.000 0.443 103 L N -0.240 121.070 121.223 0.145 0.000 2.127 103 L HA -0.167 4.170 4.340 -0.005 0.000 0.211 103 L C 2.359 179.313 176.870 0.140 0.000 1.089 103 L CA 1.619 56.617 54.840 0.263 0.000 0.757 103 L CB -0.401 41.904 42.059 0.409 0.000 0.899 103 L HN 0.549 nan 8.230 nan 0.000 0.434 104 R N -0.571 119.935 120.500 0.010 0.000 2.546 104 R HA 0.092 4.429 4.340 -0.005 0.000 0.320 104 R C 0.174 176.406 176.300 -0.113 0.000 1.021 104 R CA -0.203 55.861 56.100 -0.060 0.000 1.088 104 R CB -0.732 29.467 30.300 -0.167 0.000 1.278 104 R HN 0.048 nan 8.270 nan 0.000 0.557 105 N N 2.345 120.979 118.700 -0.109 0.000 2.605 105 N HA -0.003 4.734 4.740 -0.005 0.000 0.282 105 N C 0.542 175.814 175.510 -0.396 0.000 1.206 105 N CA -0.133 52.789 53.050 -0.213 0.000 1.074 105 N CB 0.486 38.925 38.487 -0.079 0.000 1.434 105 N HN 0.059 nan 8.380 nan 0.000 0.506 106 R N 0.546 120.567 120.500 -0.798 0.000 2.148 106 R HA -0.079 4.258 4.340 -0.005 0.000 0.227 106 R C 1.824 177.960 176.300 -0.274 0.000 1.103 106 R CA 1.027 56.863 56.100 -0.439 0.000 0.983 106 R CB -1.051 29.043 30.300 -0.343 0.000 0.874 106 R HN 0.655 nan 8.270 nan 0.000 0.451 107 S N 0.812 116.324 115.700 -0.313 0.000 2.453 107 S HA -0.098 4.369 4.470 -0.005 0.000 0.231 107 S C 0.706 175.285 174.600 -0.035 0.000 1.005 107 S CA 0.562 58.733 58.200 -0.047 0.000 0.949 107 S CB -0.142 63.117 63.200 0.098 0.000 0.774 107 S HN 0.288 nan 8.310 nan 0.000 0.510 108 N N 0.672 119.332 118.700 -0.066 0.000 2.828 108 N HA -0.123 4.614 4.740 -0.005 0.000 0.248 108 N C -0.788 174.705 175.510 -0.028 0.000 1.044 108 N CA 1.375 54.402 53.050 -0.039 0.000 0.851 108 N CB -2.434 36.041 38.487 -0.019 0.000 1.136 108 N HN 0.587 nan 8.380 nan 0.000 0.572 109 T N 2.394 116.937 114.554 -0.019 0.000 2.871 109 T HA 0.153 4.500 4.350 -0.005 0.000 0.296 109 T C -2.149 172.525 174.700 -0.042 0.000 0.998 109 T CA -0.362 61.726 62.100 -0.020 0.000 1.162 109 T CB 0.715 69.580 68.868 -0.005 0.000 0.947 109 T HN 0.031 nan 8.240 nan 0.000 0.536 110 P HA 0.161 nan 4.420 nan 0.000 0.262 110 P C -0.550 176.693 177.300 -0.095 0.000 1.182 110 P CA 0.223 63.281 63.100 -0.070 0.000 0.761 110 P CB 0.234 31.898 31.700 -0.059 0.000 0.795 111 I N 3.540 124.027 120.570 -0.138 0.000 2.439 111 I HA 0.257 4.424 4.170 -0.005 0.000 0.283 111 I C 0.319 176.301 176.117 -0.225 0.000 1.023 111 I CA -0.656 60.530 61.300 -0.189 0.000 1.100 111 I CB 1.500 39.348 38.000 -0.253 0.000 1.238 111 I HN 0.071 nan 8.210 nan 0.000 0.445 112 K N 5.312 125.601 120.400 -0.185 0.000 2.156 112 K HA 0.671 4.988 4.320 -0.005 0.000 0.271 112 K C -0.968 175.513 176.600 -0.198 0.000 0.995 112 K CA -0.687 55.501 56.287 -0.166 0.000 0.890 112 K CB 2.503 34.939 32.500 -0.107 0.000 1.073 112 K HN 0.250 nan 8.250 nan 0.000 0.454 113 V N 3.440 123.242 119.914 -0.188 0.000 2.444 113 V HA 0.080 4.197 4.120 -0.005 0.000 0.294 113 V C -0.488 175.572 176.094 -0.057 0.000 1.022 113 V CA -0.707 61.505 62.300 -0.146 0.000 0.850 113 V CB 1.436 33.141 31.823 -0.196 0.000 0.992 113 V HN 0.884 nan 8.190 nan 0.000 0.426 114 D N 4.360 124.742 120.400 -0.031 0.000 2.689 114 D HA -0.199 4.438 4.640 -0.005 0.000 0.237 114 D C 1.326 177.617 176.300 -0.015 0.000 1.148 114 D CA 1.526 55.522 54.000 -0.007 0.000 0.656 114 D CB -0.989 39.823 40.800 0.021 0.000 1.050 114 D HN 1.418 nan 8.370 nan 0.000 0.426 115 G N -0.275 108.506 108.800 -0.032 0.000 2.212 115 G HA2 -0.385 3.572 3.960 -0.005 0.000 0.266 115 G HA3 -0.385 3.572 3.960 -0.005 0.000 0.266 115 G C 0.374 175.251 174.900 -0.037 0.000 0.978 115 G CA 0.901 45.982 45.100 -0.032 0.000 0.632 115 G HN 0.554 nan 8.290 nan 0.000 0.537 116 K N 0.831 121.205 120.400 -0.043 0.000 2.274 116 K HA 0.402 4.719 4.320 -0.005 0.000 0.262 116 K C -0.844 175.709 176.600 -0.078 0.000 0.961 116 K CA -0.806 55.455 56.287 -0.044 0.000 0.833 116 K CB 0.847 33.335 32.500 -0.020 0.000 1.102 116 K HN 0.073 nan 8.250 nan 0.000 0.436 117 D N 3.266 123.620 120.400 -0.076 0.000 2.434 117 D HA -0.053 4.584 4.640 -0.005 0.000 0.252 117 D C 1.069 177.297 176.300 -0.120 0.000 1.185 117 D CA -0.089 53.850 54.000 -0.102 0.000 0.886 117 D CB 1.226 41.983 40.800 -0.073 0.000 1.148 117 D HN 0.311 nan 8.370 nan 0.000 0.483 118 V N 2.310 122.109 119.914 -0.191 0.000 3.129 118 V HA -0.089 4.028 4.120 -0.005 0.000 0.259 118 V C 1.955 177.935 176.094 -0.189 0.000 1.116 118 V CA 0.321 62.483 62.300 -0.231 0.000 1.127 118 V CB -0.428 31.145 31.823 -0.417 0.000 0.742 118 V HN 0.428 nan 8.190 nan 0.000 0.474 119 M N 0.779 120.297 119.600 -0.135 0.000 2.117 119 M HA 0.031 4.509 4.480 -0.005 0.000 0.262 119 M C 0.266 176.554 176.300 -0.020 0.000 1.065 119 M CA 1.522 56.778 55.300 -0.074 0.000 1.114 119 M CB -2.652 29.911 32.600 -0.061 0.000 1.361 119 M HN 0.320 nan 8.290 nan 0.000 0.408 120 P HA -0.174 nan 4.420 nan 0.000 0.216 120 P C 1.499 178.839 177.300 0.067 0.000 1.157 120 P CA 1.310 64.426 63.100 0.028 0.000 0.880 120 P CB -0.104 31.607 31.700 0.018 0.000 0.791 121 E N -0.748 119.478 120.200 0.043 0.000 2.107 121 E HA -0.078 4.269 4.350 -0.005 0.000 0.191 121 E C 2.131 178.890 176.600 0.266 0.000 0.982 121 E CA 0.699 57.190 56.400 0.151 0.000 0.809 121 E CB -0.900 28.867 29.700 0.111 0.000 0.756 121 E HN 0.059 nan 8.360 nan 0.000 0.459 122 V N 2.499 122.447 119.914 0.056 0.000 2.255 122 V HA -0.276 3.841 4.120 -0.005 0.000 0.247 122 V C 1.966 178.255 176.094 0.324 0.000 1.051 122 V CA 1.849 64.302 62.300 0.254 0.000 1.018 122 V CB -0.481 31.421 31.823 0.131 0.000 0.641 122 V HN 0.227 nan 8.190 nan 0.000 0.445 123 N N -0.317 118.507 118.700 0.206 0.000 2.244 123 N HA -0.135 4.602 4.740 -0.005 0.000 0.183 123 N C 1.941 177.575 175.510 0.207 0.000 1.016 123 N CA 1.141 54.309 53.050 0.197 0.000 0.866 123 N CB -0.439 38.125 38.487 0.128 0.000 0.980 123 N HN 0.460 nan 8.380 nan 0.000 0.430 124 R N 0.944 121.566 120.500 0.203 0.000 2.073 124 R HA -0.053 4.284 4.340 -0.005 0.000 0.234 124 R C 1.761 178.190 176.300 0.214 0.000 1.134 124 R CA 1.164 57.374 56.100 0.183 0.000 0.952 124 R CB -0.167 30.235 30.300 0.170 0.000 0.850 124 R HN -0.038 nan 8.270 nan 0.000 0.433 125 V N 1.466 121.563 119.914 0.305 0.000 2.427 125 V HA -0.226 3.891 4.120 -0.005 0.000 0.248 125 V C 2.400 178.693 176.094 0.331 0.000 1.051 125 V CA 1.527 64.014 62.300 0.312 0.000 1.048 125 V CB -0.390 31.650 31.823 0.362 0.000 0.666 125 V HN 0.334 nan 8.190 nan 0.000 0.456 126 L N -0.236 121.208 121.223 0.369 0.000 2.046 126 L HA -0.199 4.138 4.340 -0.005 0.000 0.208 126 L C 2.414 179.428 176.870 0.240 0.000 1.077 126 L CA 1.602 56.711 54.840 0.449 0.000 0.747 126 L CB -0.728 41.644 42.059 0.521 0.000 0.896 126 L HN 0.332 nan 8.230 nan 0.000 0.432 127 D N -0.004 120.488 120.400 0.154 0.000 2.123 127 D HA -0.217 4.420 4.640 -0.005 0.000 0.196 127 D C 2.100 178.405 176.300 0.008 0.000 0.992 127 D CA 1.178 55.193 54.000 0.024 0.000 0.833 127 D CB -0.066 40.773 40.800 0.065 0.000 0.954 127 D HN 0.223 nan 8.370 nan 0.000 0.455 128 K N 0.137 120.604 120.400 0.111 0.000 2.032 128 K HA -0.123 4.194 4.320 -0.005 0.000 0.209 128 K C 2.216 178.999 176.600 0.304 0.000 1.048 128 K CA 0.977 57.367 56.287 0.171 0.000 0.927 128 K CB -0.070 32.512 32.500 0.138 0.000 0.712 128 K HN 0.071 nan 8.250 nan 0.000 0.441 129 M N 0.718 120.488 119.600 0.283 0.000 2.080 129 M HA -0.208 4.269 4.480 -0.005 0.000 0.260 129 M C 2.368 178.641 176.300 -0.046 0.000 1.068 129 M CA 1.770 57.172 55.300 0.170 0.000 1.109 129 M CB -0.299 32.427 32.600 0.210 0.000 1.342 129 M HN 0.098 nan 8.290 nan 0.000 0.405 130 K N -0.183 119.880 120.400 -0.562 0.000 2.032 130 K HA -0.201 4.116 4.320 -0.005 0.000 0.209 130 K C 2.245 178.689 176.600 -0.261 0.000 1.048 130 K CA 1.923 57.667 56.287 -0.905 0.000 0.927 130 K CB -0.211 31.522 32.500 -1.278 0.000 0.712 130 K HN 0.198 nan 8.250 nan 0.000 0.441 131 S N -0.141 115.502 115.700 -0.095 0.000 2.356 131 S HA -0.183 4.284 4.470 -0.005 0.000 0.223 131 S C 1.775 176.454 174.600 0.131 0.000 1.032 131 S CA 1.271 59.492 58.200 0.036 0.000 1.005 131 S CB -0.499 62.751 63.200 0.084 0.000 0.867 131 S HN 0.449 nan 8.310 nan 0.000 0.449 132 F N 1.756 121.748 119.950 0.072 0.000 2.126 132 F HA -0.124 4.400 4.527 -0.005 0.000 0.299 132 F C 2.509 178.293 175.800 -0.026 0.000 1.096 132 F CA 1.390 59.442 58.000 0.086 0.000 1.255 132 F CB -0.912 38.189 39.000 0.168 0.000 0.997 132 F HN 0.319 nan 8.300 nan 0.000 0.479 133 C N 0.273 119.556 119.300 -0.028 0.000 2.429 133 C HA -0.194 4.263 4.460 -0.005 0.000 0.277 133 C C 2.822 177.742 174.990 -0.116 0.000 1.262 133 C CA 1.304 60.258 59.018 -0.108 0.000 1.733 133 C CB -1.145 26.613 27.740 0.030 0.000 2.010 133 C HN 0.568 nan 8.230 nan 0.000 0.483 134 Q N 1.119 120.882 119.800 -0.062 0.000 2.061 134 Q HA -0.180 4.157 4.340 -0.005 0.000 0.204 134 Q C 2.469 178.441 176.000 -0.047 0.000 0.984 134 Q CA 1.661 57.442 55.803 -0.037 0.000 0.846 134 Q CB -0.411 28.321 28.738 -0.011 0.000 0.902 134 Q HN 0.588 nan 8.270 nan 0.000 0.421 135 R N -0.348 120.125 120.500 -0.045 0.000 2.083 135 R HA -0.103 4.234 4.340 -0.005 0.000 0.237 135 R C 2.415 178.688 176.300 -0.046 0.000 1.137 135 R CA 1.498 57.608 56.100 0.017 0.000 0.951 135 R CB -0.637 29.767 30.300 0.173 0.000 0.851 135 R HN 0.210 nan 8.270 nan 0.000 0.434 136 V N 0.674 120.409 119.914 -0.298 0.000 2.302 136 V HA -0.170 3.947 4.120 -0.005 0.000 0.243 136 V C 2.405 178.396 176.094 -0.171 0.000 1.036 136 V CA 1.530 63.620 62.300 -0.349 0.000 1.020 136 V CB -0.447 30.947 31.823 -0.715 0.000 0.657 136 V HN 0.281 nan 8.190 nan 0.000 0.453 137 R N 0.978 121.389 120.500 -0.149 0.000 2.120 137 R HA -0.126 4.211 4.340 -0.005 0.000 0.234 137 R C 2.491 178.768 176.300 -0.039 0.000 1.123 137 R CA 1.625 57.679 56.100 -0.077 0.000 0.975 137 R CB -0.462 29.805 30.300 -0.055 0.000 0.866 137 R HN 0.688 nan 8.270 nan 0.000 0.446 138 S N -1.016 114.666 115.700 -0.030 0.000 2.481 138 S HA 0.038 4.505 4.470 -0.005 0.000 0.231 138 S C 1.569 176.171 174.600 0.003 0.000 0.996 138 S CA 0.695 58.890 58.200 -0.007 0.000 0.942 138 S CB 0.366 63.566 63.200 0.000 0.000 0.768 138 S HN 0.517 nan 8.310 nan 0.000 0.520 139 G N 1.054 109.858 108.800 0.006 0.000 2.176 139 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.253 139 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.253 139 G C 0.428 175.356 174.900 0.048 0.000 0.979 139 G CA 0.382 45.498 45.100 0.026 0.000 0.641 139 G HN 0.491 nan 8.290 nan 0.000 0.530 140 D N -0.890 119.540 120.400 0.050 0.000 2.144 140 D HA -0.027 4.610 4.640 -0.005 0.000 0.200 140 D C 1.172 177.520 176.300 0.079 0.000 0.978 140 D CA 0.529 54.559 54.000 0.050 0.000 0.833 140 D CB -0.070 40.755 40.800 0.042 0.000 0.961 140 D HN 0.522 nan 8.370 nan 0.000 0.470 141 W N 3.012 124.265 121.300 -0.078 0.000 2.446 141 W HA 0.102 4.759 4.660 -0.004 0.000 0.316 141 W C -0.211 176.268 176.519 -0.067 0.000 1.376 141 W CA -0.111 57.186 57.345 -0.080 0.000 1.300 141 W CB 0.234 29.604 29.460 -0.151 0.000 1.351 141 W HN -0.258 nan 8.180 nan 0.000 0.530 142 K N 4.613 124.985 120.400 -0.046 0.000 2.123 142 K HA 0.496 4.813 4.320 -0.005 0.000 0.259 142 K C 0.552 177.177 176.600 0.041 0.000 0.960 142 K CA -0.574 55.729 56.287 0.027 0.000 0.872 142 K CB 1.402 33.887 32.500 -0.025 0.000 1.079 142 K HN 0.582 nan 8.250 nan 0.000 0.440 143 G N 0.433 109.305 108.800 0.121 0.000 2.588 143 G HA2 0.063 4.020 3.960 -0.005 0.000 0.278 143 G HA3 0.063 4.020 3.960 -0.005 0.000 0.278 143 G C 0.721 175.819 174.900 0.330 0.000 1.307 143 G CA -0.247 44.977 45.100 0.206 0.000 1.016 143 G HN 0.739 nan 8.290 nan 0.000 0.503 144 Y N -1.917 118.738 120.300 0.592 0.000 2.403 144 Y HA -0.042 4.505 4.550 -0.005 0.000 0.291 144 Y C 2.275 178.281 175.900 0.176 0.000 1.143 144 Y CA 1.511 59.822 58.100 0.352 0.000 1.257 144 Y CB -0.439 38.257 38.460 0.394 0.000 0.984 144 Y HN 0.346 nan 8.280 nan 0.000 0.550 145 T N -3.437 110.878 114.554 -0.398 0.000 3.122 145 T HA 0.474 4.821 4.350 -0.005 0.000 0.250 145 T C 1.419 176.049 174.700 -0.116 0.000 1.067 145 T CA 0.147 62.058 62.100 -0.316 0.000 0.966 145 T CB -0.144 68.450 68.868 -0.458 0.000 1.002 145 T HN 0.893 nan 8.240 nan 0.000 0.542 146 G N 1.187 109.962 108.800 -0.042 0.000 2.132 146 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.234 146 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.234 146 G C -0.167 174.732 174.900 -0.003 0.000 0.989 146 G CA -0.109 44.982 45.100 -0.015 0.000 0.676 146 G HN 0.653 nan 8.290 nan 0.000 0.522 147 K N 0.642 121.048 120.400 0.011 0.000 2.118 147 K HA 0.610 4.927 4.320 -0.005 0.000 0.254 147 K C 0.515 177.153 176.600 0.063 0.000 0.961 147 K CA -0.484 55.820 56.287 0.028 0.000 0.876 147 K CB 1.233 33.746 32.500 0.022 0.000 1.077 147 K HN 0.125 nan 8.250 nan 0.000 0.440 148 S N 1.837 117.570 115.700 0.054 0.000 2.572 148 S HA 0.120 4.587 4.470 -0.005 0.000 0.279 148 S C 0.428 175.070 174.600 0.070 0.000 1.341 148 S CA -0.536 57.703 58.200 0.063 0.000 1.043 148 S CB 0.257 63.481 63.200 0.040 0.000 0.887 148 S HN 0.301 nan 8.310 nan 0.000 0.516 149 I N 3.170 123.776 120.570 0.061 0.000 2.496 149 I HA 0.088 4.255 4.170 -0.005 0.000 0.285 149 I C 1.675 177.799 176.117 0.013 0.000 1.080 149 I CA 0.331 61.649 61.300 0.029 0.000 1.404 149 I CB 0.494 38.461 38.000 -0.054 0.000 1.403 149 I HN 0.871 nan 8.210 nan 0.000 0.539 150 T N 0.285 114.858 114.554 0.032 0.000 2.971 150 T HA 0.247 4.594 4.350 -0.005 0.000 0.252 150 T C 0.356 175.093 174.700 0.062 0.000 1.022 150 T CA -0.123 62.004 62.100 0.046 0.000 0.980 150 T CB 0.582 69.490 68.868 0.068 0.000 1.044 150 T HN 0.503 nan 8.240 nan 0.000 0.501 151 D N 1.236 121.655 120.400 0.033 0.000 2.896 151 D HA 0.427 5.064 4.640 -0.005 0.000 0.241 151 D C -1.116 175.133 176.300 -0.086 0.000 1.188 151 D CA -0.489 53.544 54.000 0.056 0.000 0.879 151 D CB 2.458 43.276 40.800 0.030 0.000 1.553 151 D HN 0.097 nan 8.370 nan 0.000 0.515 152 I N 2.587 123.119 120.570 -0.063 0.000 2.404 152 I HA 0.401 4.568 4.170 -0.005 0.000 0.293 152 I C -0.116 175.852 176.117 -0.248 0.000 0.992 152 I CA -0.700 60.478 61.300 -0.204 0.000 1.149 152 I CB 1.496 39.385 38.000 -0.185 0.000 1.315 152 I HN 0.268 nan 8.210 nan 0.000 0.446 153 I N 5.383 125.708 120.570 -0.409 0.000 2.420 153 I HA 0.257 4.424 4.170 -0.005 0.000 0.282 153 I C 0.130 176.090 176.117 -0.262 0.000 1.019 153 I CA -0.360 60.716 61.300 -0.373 0.000 1.130 153 I CB 1.023 38.699 38.000 -0.541 0.000 1.262 153 I HN 0.424 nan 8.210 nan 0.000 0.454 154 N N 6.440 124.929 118.700 -0.350 0.000 2.458 154 N HA 0.485 5.223 4.740 -0.005 0.000 0.270 154 N C -1.007 174.471 175.510 -0.053 0.000 1.102 154 N CA -0.002 52.928 53.050 -0.200 0.000 0.967 154 N CB 0.714 39.059 38.487 -0.236 0.000 1.078 154 N HN 0.464 nan 8.380 nan 0.000 0.471 155 I N 2.648 123.223 120.570 0.009 0.000 2.389 155 I HA 0.617 4.785 4.170 -0.005 0.000 0.288 155 I C 0.555 176.678 176.117 0.011 0.000 0.999 155 I CA -0.586 60.726 61.300 0.020 0.000 1.129 155 I CB 1.519 39.539 38.000 0.035 0.000 1.288 155 I HN 0.618 nan 8.210 nan 0.000 0.444 156 G N 5.955 114.769 108.800 0.022 0.000 2.466 156 G HA2 0.576 4.533 3.960 -0.005 0.000 0.291 156 G HA3 0.576 4.533 3.960 -0.005 0.000 0.291 156 G C -2.157 172.759 174.900 0.026 0.000 1.460 156 G CA -0.466 44.644 45.100 0.016 0.000 0.791 156 G HN 0.495 nan 8.290 nan 0.000 0.505 157 I N -0.195 120.380 120.570 0.008 0.000 2.934 157 I HA 0.664 4.831 4.170 -0.005 0.000 0.306 157 I C 1.124 177.231 176.117 -0.017 0.000 1.110 157 I CA 0.797 62.100 61.300 0.005 0.000 1.019 157 I CB 2.031 40.032 38.000 0.002 0.000 1.227 157 I HN 1.867 nan 8.210 nan 0.000 0.434 158 G N 3.710 112.489 108.800 -0.035 0.000 2.629 158 G HA2 -0.357 3.600 3.960 -0.005 0.000 0.313 158 G HA3 -0.357 3.600 3.960 -0.005 0.000 0.313 158 G C 0.945 175.791 174.900 -0.091 0.000 1.217 158 G CA 0.535 45.593 45.100 -0.071 0.000 0.994 158 G HN 1.306 nan 8.290 nan 0.000 0.549 159 G N -0.592 108.152 108.800 -0.093 0.000 2.470 159 G HA2 0.129 4.086 3.960 -0.005 0.000 0.220 159 G HA3 0.129 4.086 3.960 -0.005 0.000 0.220 159 G C 1.751 176.610 174.900 -0.069 0.000 1.121 159 G CA 1.895 46.935 45.100 -0.101 0.000 0.766 159 G HN 1.160 nan 8.290 nan 0.000 0.553 160 S N -0.598 115.081 115.700 -0.035 0.000 2.605 160 S HA 0.157 4.624 4.470 -0.005 0.000 0.217 160 S C 1.158 175.756 174.600 -0.003 0.000 0.958 160 S CA 0.727 58.915 58.200 -0.020 0.000 0.919 160 S CB 0.261 63.472 63.200 0.019 0.000 0.780 160 S HN 0.653 nan 8.310 nan 0.000 0.507 161 D N 0.396 120.782 120.400 -0.024 0.000 2.954 161 D HA 0.182 4.819 4.640 -0.005 0.000 0.266 161 D C 1.576 177.796 176.300 -0.132 0.000 1.277 161 D CA -0.119 53.873 54.000 -0.013 0.000 1.130 161 D CB -0.373 40.437 40.800 0.017 0.000 1.440 161 D HN 0.132 nan 8.370 nan 0.000 0.427 162 L N 0.718 121.871 121.223 -0.118 0.000 2.042 162 L HA 0.073 4.410 4.340 -0.005 0.000 0.210 162 L C 2.503 179.312 176.870 -0.101 0.000 1.076 162 L CA 1.644 56.413 54.840 -0.118 0.000 0.749 162 L CB -0.739 41.262 42.059 -0.097 0.000 0.893 162 L HN 0.269 nan 8.230 nan 0.000 0.432 163 G N 0.422 109.197 108.800 -0.042 0.000 2.453 163 G HA2 -0.182 3.775 3.960 -0.005 0.000 0.215 163 G HA3 -0.182 3.775 3.960 -0.005 0.000 0.215 163 G C -0.706 173.977 174.900 -0.363 0.000 1.201 163 G CA 0.691 45.646 45.100 -0.242 0.000 0.784 163 G HN 0.298 nan 8.290 nan 0.000 0.545 164 P HA -0.103 nan 4.420 nan 0.000 0.215 164 P C 2.052 179.014 177.300 -0.563 0.000 1.157 164 P CA 0.704 63.675 63.100 -0.216 0.000 0.874 164 P CB -0.115 31.625 31.700 0.067 0.000 0.790 165 L N -1.210 119.380 121.223 -1.056 0.000 1.994 165 L HA -0.134 4.203 4.340 -0.005 0.000 0.208 165 L C 2.262 178.768 176.870 -0.607 0.000 1.071 165 L CA 2.045 56.083 54.840 -1.336 0.000 0.745 165 L CB -1.423 40.000 42.059 -1.061 0.000 0.892 165 L HN -0.071 nan 8.230 nan 0.000 0.431 166 M N -1.276 118.054 119.600 -0.450 0.000 2.117 166 M HA -0.149 4.328 4.480 -0.005 0.000 0.262 166 M C 2.121 178.267 176.300 -0.256 0.000 1.065 166 M CA 2.054 57.154 55.300 -0.333 0.000 1.114 166 M CB -0.445 31.942 32.600 -0.354 0.000 1.361 166 M HN 0.203 nan 8.290 nan 0.000 0.408 167 V N 0.738 120.474 119.914 -0.296 0.000 2.379 167 V HA -0.224 3.893 4.120 -0.005 0.000 0.245 167 V C 2.615 178.656 176.094 -0.087 0.000 1.044 167 V CA 2.184 64.364 62.300 -0.201 0.000 1.036 167 V CB -1.394 30.279 31.823 -0.250 0.000 0.664 167 V HN 0.675 nan 8.190 nan 0.000 0.453 168 T N -2.224 112.288 114.554 -0.070 0.000 2.788 168 T HA -0.195 4.152 4.350 -0.005 0.000 0.268 168 T C 1.725 176.461 174.700 0.059 0.000 1.044 168 T CA 1.317 63.451 62.100 0.057 0.000 1.139 168 T CB -0.285 68.618 68.868 0.058 0.000 0.867 168 T HN 0.388 nan 8.240 nan 0.000 0.454 169 E N 1.836 122.034 120.200 -0.004 0.000 2.051 169 E HA 0.026 4.373 4.350 -0.005 0.000 0.192 169 E C 2.644 179.328 176.600 0.140 0.000 0.991 169 E CA 1.397 57.858 56.400 0.101 0.000 0.799 169 E CB -0.759 28.973 29.700 0.054 0.000 0.748 169 E HN 0.690 nan 8.360 nan 0.000 0.449 170 A N 0.603 123.460 122.820 0.062 0.000 2.015 170 A HA -0.061 4.256 4.320 -0.005 0.000 0.219 170 A C 1.984 179.532 177.584 -0.059 0.000 1.163 170 A CA 0.834 52.915 52.037 0.074 0.000 0.646 170 A CB -0.226 18.803 19.000 0.048 0.000 0.806 170 A HN 0.176 nan 8.150 nan 0.000 0.448 171 L N -1.208 119.984 121.223 -0.050 0.000 2.965 171 L HA 0.150 4.487 4.340 -0.005 0.000 0.254 171 L C 1.651 178.494 176.870 -0.044 0.000 1.220 171 L CA -0.226 54.618 54.840 0.006 0.000 1.023 171 L CB 0.210 42.281 42.059 0.020 0.000 1.355 171 L HN 0.151 nan 8.230 nan 0.000 0.545 172 K N 2.022 122.295 120.400 -0.211 0.000 2.089 172 K HA -0.159 4.158 4.320 -0.005 0.000 0.210 172 K C -0.771 175.688 176.600 -0.235 0.000 1.048 172 K CA 1.943 58.148 56.287 -0.138 0.000 0.926 172 K CB -1.000 31.474 32.500 -0.042 0.000 0.714 172 K HN 0.135 nan 8.250 nan 0.000 0.448 173 P HA -0.096 nan 4.420 nan 0.000 0.228 173 P C 0.058 177.010 177.300 -0.580 0.000 1.151 173 P CA 1.075 63.881 63.100 -0.491 0.000 0.770 173 P CB -0.020 31.255 31.700 -0.708 0.000 0.786 174 Y N -1.088 119.055 120.300 -0.261 0.000 2.493 174 Y HA 0.119 4.666 4.550 -0.005 0.000 0.275 174 Y C 1.744 177.538 175.900 -0.176 0.000 1.183 174 Y CA 0.120 58.046 58.100 -0.290 0.000 1.258 174 Y CB -0.321 37.787 38.460 -0.587 0.000 1.108 174 Y HN 0.023 nan 8.280 nan 0.000 0.521 175 S N -0.935 114.673 115.700 -0.153 0.000 2.572 175 S HA 0.103 4.570 4.470 -0.005 0.000 0.228 175 S C 0.360 174.840 174.600 -0.200 0.000 0.963 175 S CA -0.708 57.301 58.200 -0.317 0.000 0.939 175 S CB -0.196 62.516 63.200 -0.814 0.000 0.804 175 S HN 0.228 nan 8.310 nan 0.000 0.480 176 K N 1.399 121.742 120.400 -0.094 0.000 2.447 176 K HA 0.364 4.681 4.320 -0.005 0.000 0.281 176 K C 1.275 177.856 176.600 -0.031 0.000 1.031 176 K CA 1.176 57.432 56.287 -0.052 0.000 1.019 176 K CB -0.378 32.104 32.500 -0.029 0.000 0.918 176 K HN 0.449 nan 8.250 nan 0.000 0.476 177 G N 2.334 111.116 108.800 -0.030 0.000 2.176 177 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.253 177 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.253 177 G C 0.285 175.169 174.900 -0.026 0.000 0.979 177 G CA -0.100 44.990 45.100 -0.018 0.000 0.641 177 G HN 0.945 nan 8.290 nan 0.000 0.530 178 G N 0.267 109.034 108.800 -0.055 0.000 2.437 178 G HA2 0.753 4.710 3.960 -0.005 0.000 0.319 178 G HA3 0.753 4.710 3.960 -0.005 0.000 0.319 178 G C -1.763 173.134 174.900 -0.005 0.000 1.158 178 G CA -0.718 44.351 45.100 -0.053 0.000 0.899 178 G HN 0.246 nan 8.290 nan 0.000 0.502 179 P HA 0.213 nan 4.420 nan 0.000 0.274 179 P C -0.146 177.241 177.300 0.145 0.000 1.237 179 P CA -0.422 62.712 63.100 0.056 0.000 0.793 179 P CB 1.142 32.845 31.700 0.005 0.000 0.977 180 R N 0.176 120.746 120.500 0.116 0.000 2.679 180 R HA 0.327 4.665 4.340 -0.005 0.000 0.268 180 R C -0.060 176.222 176.300 -0.029 0.000 1.044 180 R CA -0.272 55.867 56.100 0.066 0.000 1.105 180 R CB 0.282 30.622 30.300 0.067 0.000 0.989 180 R HN 0.284 nan 8.270 nan 0.000 0.447 181 V N 3.827 123.558 119.914 -0.305 0.000 2.555 181 V HA 0.495 4.612 4.120 -0.005 0.000 0.302 181 V C -1.530 174.232 176.094 -0.553 0.000 1.038 181 V CA -0.638 61.413 62.300 -0.416 0.000 0.887 181 V CB 1.212 32.684 31.823 -0.585 0.000 0.991 181 V HN 0.662 nan 8.190 nan 0.000 0.434 182 W N 5.001 125.976 121.300 -0.542 0.000 2.844 182 W HA 0.714 5.372 4.660 -0.004 0.000 0.340 182 W C -1.118 174.998 176.519 -0.671 0.000 1.093 182 W CA -0.718 56.388 57.345 -0.397 0.000 1.212 182 W CB 1.711 31.001 29.460 -0.284 0.000 1.422 182 W HN 0.379 nan 8.180 nan 0.000 0.515 183 F N 2.150 122.143 119.950 0.072 0.000 2.460 183 F HA 0.574 5.099 4.527 -0.004 0.000 0.341 183 F C -0.232 175.480 175.800 -0.146 0.000 1.130 183 F CA -1.168 56.820 58.000 -0.020 0.000 0.962 183 F CB 1.230 40.218 39.000 -0.020 0.000 1.171 183 F HN -0.172 nan 8.300 nan 0.000 0.436 184 V N 2.927 122.787 119.914 -0.089 0.000 2.435 184 V HA 0.465 4.582 4.120 -0.005 0.000 0.290 184 V C 0.114 176.147 176.094 -0.102 0.000 1.030 184 V CA 0.022 62.099 62.300 -0.372 0.000 0.881 184 V CB 1.521 33.203 31.823 -0.236 0.000 0.983 184 V HN 0.952 nan 8.190 nan 0.000 0.445 185 S N 2.770 118.487 115.700 0.029 0.000 3.330 185 S HA 0.149 4.616 4.470 -0.005 0.000 0.259 185 S C 0.624 175.342 174.600 0.197 0.000 1.095 185 S CA -0.221 58.078 58.200 0.166 0.000 0.841 185 S CB -0.135 63.181 63.200 0.193 0.000 0.890 185 S HN 0.538 nan 8.310 nan 0.000 0.446 186 N N 1.632 120.554 118.700 0.371 0.000 2.454 186 N HA 0.188 4.925 4.740 -0.005 0.000 0.254 186 N C 0.719 176.306 175.510 0.129 0.000 1.228 186 N CA -0.057 53.098 53.050 0.175 0.000 0.900 186 N CB 0.915 39.448 38.487 0.077 0.000 1.089 186 N HN 0.327 nan 8.380 nan 0.000 0.449 187 I N 1.777 122.385 120.570 0.064 0.000 2.493 187 I HA -0.107 4.060 4.170 -0.005 0.000 0.254 187 I C 0.322 176.467 176.117 0.046 0.000 1.160 187 I CA 0.578 61.904 61.300 0.043 0.000 1.445 187 I CB -0.555 37.458 38.000 0.022 0.000 1.086 187 I HN 0.559 nan 8.210 nan 0.000 0.433 188 D N 0.623 121.050 120.400 0.045 0.000 2.662 188 D HA -0.064 4.573 4.640 -0.005 0.000 0.237 188 D C 1.539 177.875 176.300 0.060 0.000 1.154 188 D CA 0.914 54.937 54.000 0.038 0.000 0.861 188 D CB 0.782 41.592 40.800 0.018 0.000 1.146 188 D HN 0.353 nan 8.370 nan 0.000 0.518 189 G N 3.135 111.960 108.800 0.043 0.000 2.498 189 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.219 189 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.219 189 G C 1.492 176.422 174.900 0.050 0.000 1.119 189 G CA 0.909 46.033 45.100 0.040 0.000 0.766 189 G HN 0.578 nan 8.290 nan 0.000 0.552 190 T N -0.444 114.143 114.554 0.055 0.000 2.699 190 T HA -0.173 4.174 4.350 -0.005 0.000 0.268 190 T C 1.877 176.649 174.700 0.121 0.000 1.036 190 T CA 1.479 63.617 62.100 0.063 0.000 1.147 190 T CB -0.348 68.545 68.868 0.042 0.000 0.862 190 T HN 0.596 nan 8.240 nan 0.000 0.446 191 H N -0.594 118.485 119.070 0.014 0.000 2.270 191 H HA -0.041 4.512 4.556 -0.005 0.000 0.299 191 H C 2.398 177.730 175.328 0.008 0.000 1.077 191 H CA 1.274 57.337 56.048 0.026 0.000 1.294 191 H CB -0.069 29.713 29.762 0.034 0.000 1.371 191 H HN 0.204 nan 8.280 nan 0.000 0.491 192 I N 0.859 121.457 120.570 0.046 0.000 2.315 192 I HA -0.158 4.009 4.170 -0.005 0.000 0.248 192 I C 2.448 178.501 176.117 -0.108 0.000 1.117 192 I CA 1.358 62.613 61.300 -0.075 0.000 1.404 192 I CB -0.495 37.461 38.000 -0.074 0.000 1.071 192 I HN 0.320 nan 8.210 nan 0.000 0.419 193 A N 1.329 124.120 122.820 -0.047 0.000 1.877 193 A HA -0.270 4.047 4.320 -0.005 0.000 0.216 193 A C 2.370 179.919 177.584 -0.059 0.000 1.186 193 A CA 2.199 54.201 52.037 -0.058 0.000 0.620 193 A CB -0.837 18.159 19.000 -0.007 0.000 0.822 193 A HN 0.609 nan 8.150 nan 0.000 0.443 194 K N -1.162 119.238 120.400 -0.001 0.000 2.148 194 K HA -0.084 4.233 4.320 -0.005 0.000 0.204 194 K C 1.718 178.306 176.600 -0.020 0.000 1.050 194 K CA 1.790 58.091 56.287 0.024 0.000 0.942 194 K CB -0.733 31.821 32.500 0.089 0.000 0.724 194 K HN 0.292 nan 8.250 nan 0.000 0.446 195 T N 2.447 116.958 114.554 -0.072 0.000 2.701 195 T HA -0.025 4.322 4.350 -0.005 0.000 0.263 195 T C 1.906 176.317 174.700 -0.482 0.000 1.040 195 T CA 1.404 63.364 62.100 -0.233 0.000 1.147 195 T CB -0.205 68.543 68.868 -0.200 0.000 0.865 195 T HN 0.144 nan 8.240 nan 0.000 0.426 196 L N 0.954 121.896 121.223 -0.468 0.000 2.191 196 L HA -0.032 4.305 4.340 -0.005 0.000 0.212 196 L C 3.021 179.688 176.870 -0.339 0.000 1.103 196 L CA 0.847 55.274 54.840 -0.688 0.000 0.769 196 L CB -0.745 40.651 42.059 -1.104 0.000 0.908 196 L HN 0.237 nan 8.230 nan 0.000 0.438 197 A N 0.200 122.911 122.820 -0.182 0.000 1.986 197 A HA -0.185 4.132 4.320 -0.005 0.000 0.220 197 A C 2.161 179.738 177.584 -0.012 0.000 1.171 197 A CA 2.054 54.073 52.037 -0.031 0.000 0.640 197 A CB -0.469 18.528 19.000 -0.005 0.000 0.811 197 A HN 0.506 nan 8.150 nan 0.000 0.451 198 S N -1.304 114.330 115.700 -0.110 0.000 2.583 198 S HA 0.621 5.088 4.470 -0.005 0.000 0.239 198 S C -0.020 174.498 174.600 -0.136 0.000 0.966 198 S CA -0.474 57.685 58.200 -0.069 0.000 0.973 198 S CB -0.311 62.899 63.200 0.016 0.000 0.794 198 S HN 0.313 nan 8.310 nan 0.000 0.463 199 L N 0.741 121.900 121.223 -0.107 0.000 2.354 199 L HA 0.638 4.976 4.340 -0.005 0.000 0.264 199 L C -0.165 176.858 176.870 0.254 0.000 1.008 199 L CA -0.691 54.123 54.840 -0.042 0.000 0.819 199 L CB 2.148 44.057 42.059 -0.251 0.000 1.339 199 L HN 0.127 nan 8.230 nan 0.000 0.420 200 S N 0.982 116.818 115.700 0.225 0.000 2.437 200 S HA 0.426 4.894 4.470 -0.005 0.000 0.305 200 S C -1.948 172.834 174.600 0.303 0.000 1.109 200 S CA -1.537 56.801 58.200 0.231 0.000 1.099 200 S CB 1.474 64.754 63.200 0.133 0.000 1.004 200 S HN 0.334 nan 8.310 nan 0.000 0.475 201 P HA -0.081 nan 4.420 nan 0.000 0.221 201 P C 0.704 178.217 177.300 0.355 0.000 1.145 201 P CA 1.082 64.262 63.100 0.132 0.000 0.795 201 P CB 0.135 31.640 31.700 -0.325 0.000 0.775 202 E N -1.219 119.155 120.200 0.291 0.000 2.208 202 E HA -0.068 4.280 4.350 -0.005 0.000 0.193 202 E C 0.935 177.753 176.600 0.363 0.000 0.988 202 E CA 1.574 58.121 56.400 0.245 0.000 0.828 202 E CB -0.297 29.400 29.700 -0.004 0.000 0.763 202 E HN 0.380 nan 8.360 nan 0.000 0.478 203 T N -2.708 112.025 114.554 0.298 0.000 3.170 203 T HA 0.250 4.597 4.350 -0.005 0.000 0.288 203 T C 0.214 175.015 174.700 0.170 0.000 0.992 203 T CA -0.519 61.712 62.100 0.219 0.000 0.909 203 T CB 0.723 69.666 68.868 0.126 0.000 1.133 203 T HN -0.210 nan 8.240 nan 0.000 0.530 204 S N 1.615 117.453 115.700 0.230 0.000 2.454 204 S HA 0.715 5.182 4.470 -0.005 0.000 0.306 204 S C -0.905 173.678 174.600 -0.029 0.000 1.100 204 S CA -0.738 57.456 58.200 -0.010 0.000 1.087 204 S CB 1.661 64.799 63.200 -0.103 0.000 1.019 204 S HN 0.519 nan 8.310 nan 0.000 0.480 205 L N 3.865 124.922 121.223 -0.277 0.000 2.333 205 L HA 0.653 4.990 4.340 -0.005 0.000 0.280 205 L C -1.671 174.891 176.870 -0.513 0.000 1.004 205 L CA -0.638 54.031 54.840 -0.286 0.000 0.820 205 L CB 0.641 42.560 42.059 -0.232 0.000 1.247 205 L HN 0.527 nan 8.230 nan 0.000 0.416 206 F N 5.324 125.020 119.950 -0.424 0.000 2.404 206 F HA 0.482 5.006 4.527 -0.005 0.000 0.339 206 F C 0.137 175.795 175.800 -0.238 0.000 1.105 206 F CA -0.385 57.363 58.000 -0.420 0.000 1.087 206 F CB 1.309 39.861 39.000 -0.746 0.000 1.143 206 F HN 0.207 nan 8.300 nan 0.000 0.491 207 I N 5.186 125.755 120.570 -0.003 0.000 2.354 207 I HA 0.255 4.422 4.170 -0.005 0.000 0.286 207 I C -0.763 175.385 176.117 0.051 0.000 1.007 207 I CA -0.571 60.725 61.300 -0.007 0.000 1.167 207 I CB 0.907 38.846 38.000 -0.101 0.000 1.320 207 I HN 0.305 nan 8.210 nan 0.000 0.458 208 I N 6.024 126.658 120.570 0.108 0.000 2.291 208 I HA 0.333 4.500 4.170 -0.005 0.000 0.292 208 I C 0.642 176.841 176.117 0.136 0.000 1.064 208 I CA -0.267 61.084 61.300 0.085 0.000 1.269 208 I CB 0.729 38.750 38.000 0.035 0.000 1.418 208 I HN 0.520 nan 8.210 nan 0.000 0.485 209 A N 4.939 127.800 122.820 0.068 0.000 2.256 209 A HA 0.643 4.960 4.320 -0.005 0.000 0.317 209 A C 0.092 177.739 177.584 0.105 0.000 1.318 209 A CA -0.370 51.726 52.037 0.099 0.000 0.894 209 A CB 0.748 19.770 19.000 0.037 0.000 1.165 209 A HN 0.615 nan 8.150 nan 0.000 0.525 210 S N 1.987 117.826 115.700 0.232 0.000 2.652 210 S HA 0.259 4.726 4.470 -0.005 0.000 0.273 210 S C 0.654 175.429 174.600 0.291 0.000 1.172 210 S CA -0.496 57.822 58.200 0.196 0.000 1.009 210 S CB 1.012 64.221 63.200 0.015 0.000 1.094 210 S HN 0.824 nan 8.310 nan 0.000 0.471 211 K N 2.305 122.874 120.400 0.281 0.000 2.020 211 K HA -0.144 4.173 4.320 -0.005 0.000 0.212 211 K C 1.835 178.403 176.600 -0.054 0.000 1.050 211 K CA 2.743 59.091 56.287 0.101 0.000 0.929 211 K CB -0.435 32.162 32.500 0.162 0.000 0.714 211 K HN 0.748 nan 8.250 nan 0.000 0.443 212 T N -2.786 111.784 114.554 0.028 0.000 3.014 212 T HA -0.039 4.308 4.350 -0.005 0.000 0.263 212 T C 0.985 175.761 174.700 0.126 0.000 1.078 212 T CA 0.641 62.756 62.100 0.025 0.000 1.135 212 T CB -0.362 68.516 68.868 0.016 0.000 0.895 212 T HN 0.388 nan 8.240 nan 0.000 0.480 213 F N 2.094 122.007 119.950 -0.062 0.000 3.057 213 F HA -0.300 4.224 4.527 -0.005 0.000 0.287 213 F C 1.068 176.840 175.800 -0.046 0.000 0.834 213 F CA 1.005 58.966 58.000 -0.064 0.000 1.147 213 F CB -1.597 37.352 39.000 -0.084 0.000 1.245 213 F HN 0.523 nan 8.300 nan 0.000 0.509 214 T N -5.460 109.087 114.554 -0.013 0.000 2.986 214 T HA 0.149 4.496 4.350 -0.005 0.000 0.264 214 T C 0.600 175.268 174.700 -0.053 0.000 0.964 214 T CA 0.556 62.642 62.100 -0.024 0.000 0.895 214 T CB 0.124 69.003 68.868 0.019 0.000 1.163 214 T HN 0.105 nan 8.240 nan 0.000 0.517 215 T N 3.505 118.019 114.554 -0.067 0.000 2.778 215 T HA 0.017 4.364 4.350 -0.005 0.000 0.282 215 T C 1.265 175.923 174.700 -0.070 0.000 0.983 215 T CA 0.203 62.269 62.100 -0.056 0.000 1.193 215 T CB 1.121 69.957 68.868 -0.053 0.000 0.938 215 T HN 0.440 nan 8.240 nan 0.000 0.523 216 Q N 3.070 122.847 119.800 -0.040 0.000 2.061 216 Q HA -0.211 4.126 4.340 -0.005 0.000 0.204 216 Q C 1.996 177.974 176.000 -0.037 0.000 0.984 216 Q CA 1.722 57.506 55.803 -0.033 0.000 0.846 216 Q CB 0.078 28.808 28.738 -0.012 0.000 0.902 216 Q HN 0.777 nan 8.270 nan 0.000 0.421 217 E N -0.253 119.928 120.200 -0.030 0.000 2.033 217 E HA -0.201 4.146 4.350 -0.005 0.000 0.199 217 E C 2.084 178.660 176.600 -0.040 0.000 1.011 217 E CA 1.934 58.321 56.400 -0.021 0.000 0.815 217 E CB -0.580 29.114 29.700 -0.010 0.000 0.755 217 E HN 0.395 nan 8.360 nan 0.000 0.451 218 T N 1.990 116.500 114.554 -0.072 0.000 2.737 218 T HA -0.081 4.266 4.350 -0.005 0.000 0.265 218 T C 2.023 176.624 174.700 -0.165 0.000 1.038 218 T CA 0.831 62.864 62.100 -0.113 0.000 1.144 218 T CB -0.069 68.710 68.868 -0.148 0.000 0.866 218 T HN 0.041 nan 8.240 nan 0.000 0.434 219 I N 1.737 122.188 120.570 -0.197 0.000 2.252 219 I HA -0.105 4.062 4.170 -0.005 0.000 0.245 219 I C 2.616 178.703 176.117 -0.051 0.000 1.102 219 I CA 1.409 62.591 61.300 -0.197 0.000 1.385 219 I CB -1.824 36.062 38.000 -0.190 0.000 1.064 219 I HN 0.256 nan 8.210 nan 0.000 0.414 220 T N 1.380 115.914 114.554 -0.033 0.000 2.708 220 T HA -0.144 4.203 4.350 -0.005 0.000 0.266 220 T C 1.805 176.509 174.700 0.008 0.000 1.037 220 T CA 1.385 63.485 62.100 -0.001 0.000 1.146 220 T CB -0.241 68.626 68.868 -0.003 0.000 0.865 220 T HN 0.252 nan 8.240 nan 0.000 0.435 221 N N 1.295 119.990 118.700 -0.008 0.000 2.104 221 N HA -0.045 4.692 4.740 -0.005 0.000 0.190 221 N C 2.134 177.650 175.510 0.010 0.000 1.024 221 N CA 1.428 54.474 53.050 -0.006 0.000 0.853 221 N CB -0.564 37.914 38.487 -0.015 0.000 1.008 221 N HN 0.427 nan 8.380 nan 0.000 0.424 222 A N 1.196 124.028 122.820 0.021 0.000 1.902 222 A HA -0.149 4.168 4.320 -0.005 0.000 0.217 222 A C 2.089 179.852 177.584 0.299 0.000 1.181 222 A CA 1.466 53.579 52.037 0.126 0.000 0.623 222 A CB -0.496 18.460 19.000 -0.074 0.000 0.818 222 A HN 0.372 nan 8.150 nan 0.000 0.443 223 E N -1.061 119.273 120.200 0.224 0.000 2.150 223 E HA -0.099 4.248 4.350 -0.005 0.000 0.193 223 E C 2.011 178.625 176.600 0.024 0.000 0.985 223 E CA 1.361 57.825 56.400 0.105 0.000 0.814 223 E CB -0.221 29.523 29.700 0.073 0.000 0.752 223 E HN 0.586 nan 8.360 nan 0.000 0.466 224 T N 0.825 115.399 114.554 0.035 0.000 2.746 224 T HA -0.149 4.198 4.350 -0.005 0.000 0.267 224 T C 1.990 176.718 174.700 0.047 0.000 1.039 224 T CA 1.186 63.303 62.100 0.028 0.000 1.142 224 T CB -0.186 68.688 68.868 0.009 0.000 0.866 224 T HN 0.240 nan 8.240 nan 0.000 0.444 225 A N 1.469 124.284 122.820 -0.008 0.000 1.902 225 A HA -0.124 4.194 4.320 -0.005 0.000 0.217 225 A C 2.217 179.908 177.584 0.179 0.000 1.181 225 A CA 1.952 53.922 52.037 -0.112 0.000 0.623 225 A CB -0.511 18.148 19.000 -0.568 0.000 0.818 225 A HN 0.467 nan 8.150 nan 0.000 0.443 226 K N -0.402 120.054 120.400 0.093 0.000 2.097 226 K HA -0.174 4.143 4.320 -0.005 0.000 0.205 226 K C 2.094 178.726 176.600 0.053 0.000 1.050 226 K CA 1.519 57.758 56.287 -0.081 0.000 0.938 226 K CB -0.145 32.009 32.500 -0.577 0.000 0.718 226 K HN 0.639 nan 8.250 nan 0.000 0.442 227 E N -0.434 119.788 120.200 0.037 0.000 2.077 227 E HA -0.231 4.116 4.350 -0.005 0.000 0.193 227 E C 1.759 178.426 176.600 0.111 0.000 0.989 227 E CA 1.397 57.819 56.400 0.037 0.000 0.800 227 E CB -0.233 29.484 29.700 0.028 0.000 0.746 227 E HN 0.499 nan 8.360 nan 0.000 0.452 228 W N 0.469 121.771 121.300 0.004 0.000 2.355 228 W HA -0.249 4.409 4.660 -0.004 0.000 0.309 228 W C 1.939 178.491 176.519 0.055 0.000 1.206 228 W CA 1.816 59.177 57.345 0.027 0.000 1.284 228 W CB -0.616 28.873 29.460 0.048 0.000 1.145 228 W HN 0.170 nan 8.180 nan 0.000 0.502 229 F N 0.895 120.905 119.950 0.098 0.000 2.102 229 F HA -0.179 4.345 4.527 -0.005 0.000 0.298 229 F C 2.003 177.633 175.800 -0.283 0.000 1.105 229 F CA 2.182 60.095 58.000 -0.144 0.000 1.239 229 F CB -0.780 38.366 39.000 0.244 0.000 0.991 229 F HN -0.146 nan 8.300 nan 0.000 0.474 230 L N -0.078 120.971 121.223 -0.289 0.000 2.291 230 L HA -0.132 4.205 4.340 -0.005 0.000 0.214 230 L C 2.277 178.915 176.870 -0.387 0.000 1.120 230 L CA 1.031 55.625 54.840 -0.410 0.000 0.799 230 L CB -0.637 41.318 42.059 -0.174 0.000 0.925 230 L HN 0.190 nan 8.230 nan 0.000 0.446 231 E N 0.129 120.140 120.200 -0.315 0.000 2.085 231 E HA -0.241 4.106 4.350 -0.005 0.000 0.194 231 E C 2.223 178.623 176.600 -0.332 0.000 0.994 231 E CA 1.438 57.677 56.400 -0.268 0.000 0.801 231 E CB -0.039 29.535 29.700 -0.211 0.000 0.743 231 E HN 0.524 nan 8.360 nan 0.000 0.453 232 A N 0.511 123.039 122.820 -0.487 0.000 1.878 232 A HA 0.153 4.470 4.320 -0.005 0.000 0.213 232 A C 2.225 179.516 177.584 -0.488 0.000 1.192 232 A CA 1.134 52.908 52.037 -0.438 0.000 0.619 232 A CB -0.313 18.402 19.000 -0.475 0.000 0.837 232 A HN 0.280 nan 8.150 nan 0.000 0.446 233 A N -1.057 121.201 122.820 -0.936 0.000 1.970 233 A HA 0.119 4.436 4.320 -0.005 0.000 0.216 233 A C 1.217 178.481 177.584 -0.534 0.000 1.170 233 A CA 1.200 52.552 52.037 -1.142 0.000 0.645 233 A CB -0.254 17.555 19.000 -1.984 0.000 0.816 233 A HN 0.398 nan 8.150 nan 0.000 0.447 234 K N -0.563 119.582 120.400 -0.425 0.000 3.130 234 K HA -0.219 4.098 4.320 -0.005 0.000 0.282 234 K C -0.748 175.748 176.600 -0.173 0.000 1.145 234 K CA 1.281 57.426 56.287 -0.237 0.000 0.831 234 K CB -1.654 30.749 32.500 -0.162 0.000 1.226 234 K HN 0.667 nan 8.250 nan 0.000 0.478 235 D N -0.950 119.331 120.400 -0.197 0.000 2.478 235 D HA 0.268 4.905 4.640 -0.005 0.000 0.240 235 D C -2.106 174.166 176.300 -0.047 0.000 1.364 235 D CA -1.947 51.996 54.000 -0.094 0.000 0.987 235 D CB 1.677 42.446 40.800 -0.051 0.000 1.328 235 D HN -0.283 nan 8.370 nan 0.000 0.584 236 P HA -0.124 nan 4.420 nan 0.000 0.219 236 P C 1.281 178.610 177.300 0.049 0.000 1.146 236 P CA 0.996 64.092 63.100 -0.005 0.000 0.808 236 P CB 0.230 31.910 31.700 -0.034 0.000 0.779 237 S N -0.812 114.921 115.700 0.056 0.000 2.481 237 S HA -0.008 4.459 4.470 -0.005 0.000 0.231 237 S C 1.922 176.615 174.600 0.156 0.000 0.996 237 S CA 0.811 59.061 58.200 0.084 0.000 0.942 237 S CB -1.036 62.200 63.200 0.060 0.000 0.768 237 S HN 0.107 nan 8.310 nan 0.000 0.520 238 A N 1.087 124.035 122.820 0.213 0.000 2.119 238 A HA 0.256 4.573 4.320 -0.005 0.000 0.216 238 A C 2.171 180.071 177.584 0.527 0.000 1.152 238 A CA 0.872 53.139 52.037 0.384 0.000 0.708 238 A CB -0.745 18.460 19.000 0.343 0.000 0.805 238 A HN 0.442 nan 8.150 nan 0.000 0.460 239 V N -0.018 120.140 119.914 0.407 0.000 2.392 239 V HA -0.300 3.817 4.120 -0.005 0.000 0.249 239 V C 2.968 179.270 176.094 0.348 0.000 1.059 239 V CA 1.888 64.360 62.300 0.287 0.000 1.051 239 V CB -1.063 30.801 31.823 0.069 0.000 0.658 239 V HN 0.602 nan 8.190 nan 0.000 0.455 240 A N -0.555 122.438 122.820 0.290 0.000 2.125 240 A HA -0.189 4.128 4.320 -0.005 0.000 0.219 240 A C 2.184 179.993 177.584 0.375 0.000 1.156 240 A CA 1.506 53.719 52.037 0.293 0.000 0.671 240 A CB -0.348 18.764 19.000 0.187 0.000 0.794 240 A HN 0.601 nan 8.150 nan 0.000 0.459 241 K N -1.558 119.063 120.400 0.368 0.000 2.400 241 K HA 0.075 4.392 4.320 -0.005 0.000 0.194 241 K C 0.648 177.427 176.600 0.299 0.000 1.033 241 K CA 0.661 57.150 56.287 0.338 0.000 1.021 241 K CB 0.098 32.720 32.500 0.203 0.000 0.808 241 K HN 0.609 nan 8.250 nan 0.000 0.505 242 H N -1.590 117.687 119.070 0.345 0.000 3.233 242 H HA 0.201 4.754 4.556 -0.005 0.000 0.263 242 H C -0.691 174.591 175.328 -0.078 0.000 1.168 242 H CA -0.026 56.071 56.048 0.082 0.000 1.159 242 H CB 0.728 30.300 29.762 -0.316 0.000 1.593 242 H HN -0.052 nan 8.280 nan 0.000 0.580 243 F N 1.728 121.831 119.950 0.255 0.000 2.539 243 F HA 0.372 4.897 4.527 -0.005 0.000 0.318 243 F C 0.080 176.009 175.800 0.214 0.000 1.135 243 F CA -1.174 56.977 58.000 0.252 0.000 0.915 243 F CB 2.127 41.292 39.000 0.276 0.000 1.176 243 F HN -0.234 nan 8.300 nan 0.000 0.440 244 V N 0.221 120.296 119.914 0.269 0.000 3.074 244 V HA 1.021 5.138 4.120 -0.005 0.000 0.314 244 V C -0.980 175.213 176.094 0.165 0.000 1.117 244 V CA -1.080 61.324 62.300 0.173 0.000 1.014 244 V CB 1.576 33.407 31.823 0.013 0.000 1.057 244 V HN 0.933 nan 8.190 nan 0.000 0.438 245 A N 2.842 125.747 122.820 0.141 0.000 2.365 245 A HA 0.884 5.201 4.320 -0.005 0.000 0.318 245 A C -0.793 176.880 177.584 0.150 0.000 1.091 245 A CA -0.787 51.326 52.037 0.127 0.000 0.763 245 A CB 1.433 20.395 19.000 -0.063 0.000 1.248 245 A HN 1.089 nan 8.150 nan 0.000 0.442 246 L N 2.215 123.542 121.223 0.174 0.000 2.335 246 L HA 0.653 4.990 4.340 -0.005 0.000 0.268 246 L C 0.192 177.233 176.870 0.285 0.000 1.037 246 L CA -0.075 54.889 54.840 0.207 0.000 0.895 246 L CB 0.320 42.450 42.059 0.119 0.000 1.266 246 L HN 0.697 nan 8.230 nan 0.000 0.439 247 S N -0.031 115.709 115.700 0.066 0.000 2.671 247 S HA 0.405 4.872 4.470 -0.005 0.000 0.270 247 S C 0.349 174.744 174.600 -0.342 0.000 1.166 247 S CA 0.281 58.380 58.200 -0.169 0.000 0.868 247 S CB 1.430 64.495 63.200 -0.225 0.000 1.190 247 S HN 0.606 nan 8.310 nan 0.000 0.494 248 T N -0.906 113.416 114.554 -0.388 0.000 3.004 248 T HA 0.311 4.658 4.350 -0.005 0.000 0.266 248 T C 0.243 174.777 174.700 -0.276 0.000 0.986 248 T CA -0.133 61.765 62.100 -0.337 0.000 0.902 248 T CB -0.281 68.378 68.868 -0.349 0.000 1.118 248 T HN 0.332 nan 8.240 nan 0.000 0.522 249 N N 2.915 121.421 118.700 -0.323 0.000 2.971 249 N HA 0.101 4.838 4.740 -0.005 0.000 0.294 249 N C 0.924 176.275 175.510 -0.264 0.000 1.210 249 N CA 0.167 53.064 53.050 -0.255 0.000 1.157 249 N CB 0.242 38.603 38.487 -0.209 0.000 1.450 249 N HN 0.340 nan 8.380 nan 0.000 0.527 250 T N 0.231 114.671 114.554 -0.191 0.000 2.699 250 T HA -0.208 4.139 4.350 -0.005 0.000 0.268 250 T C 1.833 176.470 174.700 -0.105 0.000 1.036 250 T CA 1.715 63.724 62.100 -0.152 0.000 1.147 250 T CB -0.056 68.747 68.868 -0.109 0.000 0.862 250 T HN 0.531 nan 8.240 nan 0.000 0.446 251 A N 2.049 124.825 122.820 -0.073 0.000 1.845 251 A HA -0.115 4.202 4.320 -0.005 0.000 0.215 251 A C 2.354 179.934 177.584 -0.007 0.000 1.195 251 A CA 1.258 53.276 52.037 -0.031 0.000 0.616 251 A CB -0.360 18.631 19.000 -0.015 0.000 0.832 251 A HN 0.262 nan 8.150 nan 0.000 0.443 252 K N -0.206 120.191 120.400 -0.004 0.000 2.147 252 K HA -0.053 4.264 4.320 -0.005 0.000 0.205 252 K C 2.013 178.675 176.600 0.102 0.000 1.049 252 K CA 1.238 57.575 56.287 0.083 0.000 0.936 252 K CB -0.691 31.904 32.500 0.159 0.000 0.722 252 K HN 0.354 nan 8.250 nan 0.000 0.446 253 V N 1.669 121.522 119.914 -0.102 0.000 2.295 253 V HA -0.234 3.883 4.120 -0.005 0.000 0.246 253 V C 2.539 178.666 176.094 0.055 0.000 1.049 253 V CA 1.701 63.929 62.300 -0.120 0.000 1.024 253 V CB -0.370 31.255 31.823 -0.330 0.000 0.648 253 V HN 0.339 nan 8.190 nan 0.000 0.447 254 K N -0.312 120.097 120.400 0.015 0.000 2.057 254 K HA -0.217 4.100 4.320 -0.005 0.000 0.207 254 K C 2.245 178.886 176.600 0.068 0.000 1.049 254 K CA 1.661 57.971 56.287 0.038 0.000 0.931 254 K CB -0.121 32.383 32.500 0.006 0.000 0.714 254 K HN 0.490 nan 8.250 nan 0.000 0.440 255 E N -0.507 119.741 120.200 0.080 0.000 2.150 255 E HA -0.183 4.164 4.350 -0.005 0.000 0.193 255 E C 1.703 178.363 176.600 0.099 0.000 0.985 255 E CA 0.769 57.215 56.400 0.077 0.000 0.814 255 E CB -0.052 29.696 29.700 0.080 0.000 0.752 255 E HN 0.296 nan 8.360 nan 0.000 0.466 256 F N -0.267 119.694 119.950 0.019 0.000 2.234 256 F HA -0.071 4.453 4.527 -0.005 0.000 0.299 256 F C 1.498 177.266 175.800 -0.053 0.000 1.087 256 F CA 1.641 59.641 58.000 -0.001 0.000 1.340 256 F CB 0.410 39.456 39.000 0.076 0.000 1.031 256 F HN 0.174 nan 8.300 nan 0.000 0.500 257 G N 0.244 109.108 108.800 0.107 0.000 2.183 257 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.168 257 G HA3 -0.186 3.771 3.960 -0.005 0.000 0.168 257 G C 0.071 175.053 174.900 0.137 0.000 1.008 257 G CA -0.096 45.031 45.100 0.044 0.000 0.677 257 G HN 0.236 nan 8.290 nan 0.000 0.498 258 I N 1.973 122.668 120.570 0.209 0.000 2.371 258 I HA 0.230 4.397 4.170 -0.005 0.000 0.290 258 I C 0.347 176.536 176.117 0.120 0.000 1.028 258 I CA -0.739 60.688 61.300 0.210 0.000 1.345 258 I CB 0.989 39.127 38.000 0.229 0.000 1.407 258 I HN 0.009 nan 8.210 nan 0.000 0.501 259 D N 9.763 130.238 120.400 0.125 0.000 2.581 259 D HA -0.040 4.597 4.640 -0.005 0.000 0.238 259 D C -1.268 175.042 176.300 0.016 0.000 1.145 259 D CA -1.121 52.923 54.000 0.073 0.000 0.866 259 D CB 1.233 42.092 40.800 0.099 0.000 1.151 259 D HN 0.309 nan 8.370 nan 0.000 0.500 260 P HA -0.179 nan 4.420 nan 0.000 0.221 260 P C 1.099 178.333 177.300 -0.109 0.000 1.145 260 P CA 1.047 64.106 63.100 -0.069 0.000 0.795 260 P CB 0.333 32.000 31.700 -0.055 0.000 0.775 261 Q N -0.608 119.145 119.800 -0.078 0.000 2.364 261 Q HA -0.048 4.289 4.340 -0.005 0.000 0.207 261 Q C 0.724 176.594 176.000 -0.218 0.000 0.970 261 Q CA 0.812 56.550 55.803 -0.108 0.000 0.888 261 Q CB -0.254 28.466 28.738 -0.030 0.000 0.951 261 Q HN 0.289 nan 8.270 nan 0.000 0.469 262 N N -0.211 118.380 118.700 -0.181 0.000 2.453 262 N HA 0.126 4.863 4.740 -0.005 0.000 0.270 262 N C -0.877 174.428 175.510 -0.343 0.000 1.195 262 N CA 0.087 52.958 53.050 -0.298 0.000 0.902 262 N CB 0.544 39.063 38.487 0.054 0.000 1.186 262 N HN 0.238 nan 8.380 nan 0.000 0.510 263 M N 0.797 120.149 119.600 -0.414 0.000 2.129 263 M HA 0.379 4.856 4.480 -0.005 0.000 0.348 263 M C -1.407 174.621 176.300 -0.454 0.000 1.116 263 M CA -0.575 54.539 55.300 -0.310 0.000 1.022 263 M CB 0.550 33.003 32.600 -0.245 0.000 1.599 263 M HN -0.146 nan 8.290 nan 0.000 0.449 264 F N 3.558 123.416 119.950 -0.153 0.000 2.361 264 F HA 0.377 4.901 4.527 -0.004 0.000 0.364 264 F C 0.164 175.897 175.800 -0.113 0.000 1.120 264 F CA -0.576 57.349 58.000 -0.125 0.000 1.102 264 F CB 0.829 39.746 39.000 -0.139 0.000 1.183 264 F HN 0.536 nan 8.300 nan 0.000 0.476 265 E N 3.835 123.990 120.200 -0.074 0.000 2.313 265 E HA 0.516 4.864 4.350 -0.005 0.000 0.272 265 E C -0.647 175.625 176.600 -0.547 0.000 1.038 265 E CA -0.424 55.789 56.400 -0.313 0.000 0.863 265 E CB 1.271 30.735 29.700 -0.392 0.000 1.060 265 E HN 0.537 nan 8.360 nan 0.000 0.402 266 F N -1.026 118.339 119.950 -0.976 0.000 2.849 266 F HA 0.715 5.239 4.527 -0.004 0.000 0.341 266 F C -1.021 173.986 175.800 -1.321 0.000 1.185 266 F CA -1.144 55.996 58.000 -1.433 0.000 1.007 266 F CB 1.278 39.933 39.000 -0.575 0.000 1.454 266 F HN 0.297 nan 8.300 nan 0.000 0.518 267 W N 0.896 121.920 121.300 -0.459 0.000 2.902 267 W HA 0.199 4.856 4.660 -0.005 0.000 0.346 267 W C 0.017 176.131 176.519 -0.674 0.000 1.139 267 W CA -0.353 56.531 57.345 -0.767 0.000 1.139 267 W CB 1.368 30.024 29.460 -1.341 0.000 1.439 267 W HN 0.724 nan 8.180 nan 0.000 0.558 268 D N -0.681 119.545 120.400 -0.290 0.000 2.265 268 D HA -0.218 4.419 4.640 -0.005 0.000 0.208 268 D C 1.464 177.787 176.300 0.039 0.000 0.977 268 D CA 1.312 55.249 54.000 -0.104 0.000 0.871 268 D CB -0.573 40.222 40.800 -0.008 0.000 0.925 268 D HN 0.528 nan 8.370 nan 0.000 0.485 269 W N 0.506 121.922 121.300 0.193 0.000 3.345 269 W HA 0.362 5.018 4.660 -0.005 0.000 0.282 269 W C -0.609 176.029 176.519 0.198 0.000 1.302 269 W CA -0.641 56.786 57.345 0.135 0.000 1.724 269 W CB -0.377 29.117 29.460 0.057 0.000 1.104 269 W HN -0.252 nan 8.180 nan 0.000 0.694 270 V N 2.730 122.834 119.914 0.317 0.000 2.320 270 V HA 0.422 4.539 4.120 -0.005 0.000 0.265 270 V C 1.032 177.356 176.094 0.383 0.000 1.048 270 V CA -0.611 61.944 62.300 0.426 0.000 0.865 270 V CB 0.179 32.273 31.823 0.450 0.000 1.043 270 V HN 0.137 nan 8.190 nan 0.000 0.474 271 G N 3.262 112.313 108.800 0.418 0.000 2.441 271 G HA2 0.378 4.335 3.960 -0.005 0.000 0.243 271 G HA3 0.378 4.335 3.960 -0.005 0.000 0.243 271 G C 1.123 176.217 174.900 0.323 0.000 1.281 271 G CA 0.194 45.533 45.100 0.398 0.000 0.854 271 G HN 0.852 nan 8.290 nan 0.000 0.560 272 G N 1.753 110.674 108.800 0.201 0.000 2.476 272 G HA2 -0.271 3.687 3.960 -0.005 0.000 0.218 272 G HA3 -0.271 3.687 3.960 -0.005 0.000 0.218 272 G C 1.671 176.565 174.900 -0.011 0.000 1.164 272 G CA 0.908 46.068 45.100 0.100 0.000 0.768 272 G HN 0.790 nan 8.290 nan 0.000 0.560 273 R N -0.797 119.641 120.500 -0.104 0.000 2.339 273 R HA 0.121 4.458 4.340 -0.005 0.000 0.199 273 R C 0.340 176.309 176.300 -0.552 0.000 1.018 273 R CA 0.565 56.430 56.100 -0.392 0.000 1.036 273 R CB -0.323 29.664 30.300 -0.522 0.000 0.899 273 R HN 0.473 nan 8.270 nan 0.000 0.473 274 Y N 0.404 120.722 120.300 0.030 0.000 2.715 274 Y HA 0.195 4.742 4.550 -0.005 0.000 0.255 274 Y C 1.281 177.331 175.900 0.249 0.000 1.139 274 Y CA -0.344 57.815 58.100 0.097 0.000 1.151 274 Y CB 1.239 39.607 38.460 -0.153 0.000 1.201 274 Y HN 0.199 nan 8.280 nan 0.000 0.556 275 S N -0.691 115.114 115.700 0.175 0.000 2.524 275 S HA -0.027 4.440 4.470 -0.005 0.000 0.215 275 S C 1.634 176.184 174.600 -0.082 0.000 0.986 275 S CA 0.080 58.319 58.200 0.064 0.000 0.911 275 S CB -0.504 62.632 63.200 -0.106 0.000 0.805 275 S HN 0.443 nan 8.310 nan 0.000 0.501 276 L N -1.341 119.734 121.223 -0.248 0.000 2.265 276 L HA 0.273 4.610 4.340 -0.005 0.000 0.215 276 L C 1.777 178.490 176.870 -0.261 0.000 1.117 276 L CA 0.934 55.546 54.840 -0.379 0.000 0.782 276 L CB -1.553 40.149 42.059 -0.595 0.000 0.914 276 L HN 0.372 nan 8.230 nan 0.000 0.441 277 W N 0.747 122.111 121.300 0.108 0.000 2.800 277 W HA 0.235 4.891 4.660 -0.005 0.000 0.249 277 W C 1.793 178.453 176.519 0.235 0.000 1.294 277 W CA 0.335 57.752 57.345 0.119 0.000 1.402 277 W CB -0.732 28.783 29.460 0.090 0.000 1.126 277 W HN 0.357 nan 8.180 nan 0.000 0.652 278 S N 0.305 116.201 115.700 0.328 0.000 2.590 278 S HA 0.658 5.125 4.470 -0.005 0.000 0.282 278 S C 1.677 176.345 174.600 0.114 0.000 1.136 278 S CA -0.105 58.239 58.200 0.241 0.000 1.030 278 S CB 0.521 63.748 63.200 0.046 0.000 1.195 278 S HN 0.030 nan 8.310 nan 0.000 0.506 279 A N 0.383 123.202 122.820 -0.000 0.000 1.997 279 A HA -0.076 4.241 4.320 -0.005 0.000 0.221 279 A C 2.087 179.537 177.584 -0.223 0.000 1.172 279 A CA 1.587 53.582 52.037 -0.070 0.000 0.645 279 A CB -1.232 17.788 19.000 0.033 0.000 0.813 279 A HN 0.730 nan 8.150 nan 0.000 0.454 280 I N -0.136 120.205 120.570 -0.381 0.000 2.423 280 I HA -0.212 3.955 4.170 -0.005 0.000 0.254 280 I C 2.301 178.294 176.117 -0.206 0.000 1.151 280 I CA 1.548 62.647 61.300 -0.335 0.000 1.421 280 I CB -1.628 36.104 38.000 -0.446 0.000 1.079 280 I HN 0.391 nan 8.210 nan 0.000 0.431 281 G N 0.213 108.917 108.800 -0.159 0.000 3.124 281 G HA2 -0.014 3.943 3.960 -0.005 0.000 0.212 281 G HA3 -0.014 3.943 3.960 -0.005 0.000 0.212 281 G C 1.542 176.195 174.900 -0.411 0.000 1.181 281 G CA -0.188 44.814 45.100 -0.163 0.000 0.803 281 G HN 0.253 nan 8.290 nan 0.000 0.529 282 L N 1.926 122.926 121.223 -0.372 0.000 2.042 282 L HA -0.153 4.184 4.340 -0.005 0.000 0.210 282 L C 3.072 179.769 176.870 -0.288 0.000 1.076 282 L CA 2.608 57.199 54.840 -0.415 0.000 0.749 282 L CB -0.563 41.188 42.059 -0.512 0.000 0.893 282 L HN 0.319 nan 8.230 nan 0.000 0.432 283 S N -0.981 114.603 115.700 -0.194 0.000 2.399 283 S HA -0.199 4.268 4.470 -0.005 0.000 0.231 283 S C 2.030 176.603 174.600 -0.045 0.000 1.022 283 S CA 1.522 59.650 58.200 -0.120 0.000 0.983 283 S CB -1.032 62.104 63.200 -0.107 0.000 0.803 283 S HN 0.528 nan 8.310 nan 0.000 0.480 284 I N 2.450 122.983 120.570 -0.062 0.000 2.142 284 I HA -0.141 4.026 4.170 -0.005 0.000 0.240 284 I C 3.133 179.238 176.117 -0.019 0.000 1.078 284 I CA 1.247 62.552 61.300 0.009 0.000 1.343 284 I CB -0.792 37.235 38.000 0.045 0.000 1.046 284 I HN 0.415 nan 8.210 nan 0.000 0.405 285 A N 0.888 123.544 122.820 -0.274 0.000 1.940 285 A HA -0.163 4.154 4.320 -0.005 0.000 0.219 285 A C 2.319 179.892 177.584 -0.019 0.000 1.176 285 A CA 1.486 53.402 52.037 -0.203 0.000 0.631 285 A CB -0.895 17.837 19.000 -0.446 0.000 0.814 285 A HN 0.386 nan 8.150 nan 0.000 0.446 286 L N -1.838 119.356 121.223 -0.049 0.000 2.046 286 L HA -0.199 4.138 4.340 -0.005 0.000 0.208 286 L C 2.669 179.564 176.870 0.042 0.000 1.077 286 L CA 1.797 56.622 54.840 -0.025 0.000 0.747 286 L CB -0.530 41.488 42.059 -0.068 0.000 0.896 286 L HN 0.600 nan 8.230 nan 0.000 0.432 287 H N -0.367 118.682 119.070 -0.035 0.000 2.333 287 H HA -0.087 4.465 4.556 -0.005 0.000 0.302 287 H C 1.799 177.152 175.328 0.041 0.000 1.075 287 H CA 1.870 57.914 56.048 -0.007 0.000 1.348 287 H CB 0.200 29.963 29.762 0.002 0.000 1.393 287 H HN 0.167 nan 8.280 nan 0.000 0.509 288 V N -2.836 117.118 119.914 0.067 0.000 3.621 288 V HA 0.489 4.606 4.120 -0.005 0.000 0.285 288 V C 0.851 177.076 176.094 0.220 0.000 1.346 288 V CA 0.431 62.791 62.300 0.100 0.000 1.104 288 V CB -0.311 31.591 31.823 0.132 0.000 0.913 288 V HN 0.688 nan 8.190 nan 0.000 0.432 289 G N -0.183 108.698 108.800 0.136 0.000 2.719 289 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.686 289 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.686 289 G C -0.415 174.591 174.900 0.176 0.000 1.201 289 G CA -0.042 45.134 45.100 0.127 0.000 0.768 289 G HN 0.329 nan 8.290 nan 0.000 0.629 290 F N 0.904 120.888 119.950 0.056 0.000 2.171 290 F HA -0.006 4.518 4.527 -0.004 0.000 0.300 290 F C 2.340 178.225 175.800 0.142 0.000 1.090 290 F CA 2.363 60.437 58.000 0.125 0.000 1.293 290 F CB 0.073 39.130 39.000 0.095 0.000 1.013 290 F HN 0.550 nan 8.300 nan 0.000 0.486 291 D N -0.772 119.702 120.400 0.124 0.000 2.104 291 D HA -0.217 4.420 4.640 -0.005 0.000 0.194 291 D C 2.076 178.340 176.300 -0.061 0.000 0.994 291 D CA 1.917 55.910 54.000 -0.011 0.000 0.830 291 D CB -0.607 40.122 40.800 -0.118 0.000 0.959 291 D HN 0.461 nan 8.370 nan 0.000 0.452 292 H N -1.465 117.611 119.070 0.010 0.000 2.389 292 H HA -0.064 4.489 4.556 -0.004 0.000 0.299 292 H C 1.781 177.079 175.328 -0.050 0.000 1.081 292 H CA 0.675 56.695 56.048 -0.047 0.000 1.345 292 H CB -0.046 29.690 29.762 -0.045 0.000 1.393 292 H HN 0.067 nan 8.280 nan 0.000 0.520 293 F N 1.957 121.849 119.950 -0.097 0.000 2.134 293 F HA -0.176 4.348 4.527 -0.005 0.000 0.299 293 F C 2.060 177.713 175.800 -0.246 0.000 1.097 293 F CA 1.482 59.352 58.000 -0.217 0.000 1.264 293 F CB -0.099 38.681 39.000 -0.367 0.000 1.001 293 F HN 0.119 nan 8.300 nan 0.000 0.479 294 E N -0.433 119.571 120.200 -0.327 0.000 2.110 294 E HA -0.265 4.083 4.350 -0.005 0.000 0.193 294 E C 2.148 178.657 176.600 -0.151 0.000 0.988 294 E CA 1.422 57.656 56.400 -0.276 0.000 0.804 294 E CB -0.245 29.372 29.700 -0.138 0.000 0.745 294 E HN 0.602 nan 8.360 nan 0.000 0.458 295 Q N 0.394 120.149 119.800 -0.076 0.000 2.084 295 Q HA -0.167 4.170 4.340 -0.005 0.000 0.202 295 Q C 2.322 178.303 176.000 -0.033 0.000 0.978 295 Q CA 0.915 56.725 55.803 0.011 0.000 0.844 295 Q CB -0.133 28.630 28.738 0.043 0.000 0.898 295 Q HN 0.187 nan 8.270 nan 0.000 0.426 296 L N 0.656 121.811 121.223 -0.113 0.000 2.012 296 L HA -0.211 4.126 4.340 -0.005 0.000 0.210 296 L C 1.941 178.774 176.870 -0.062 0.000 1.073 296 L CA 1.683 56.455 54.840 -0.113 0.000 0.748 296 L CB -0.376 41.583 42.059 -0.167 0.000 0.891 296 L HN 0.204 nan 8.230 nan 0.000 0.431 297 L N -1.150 119.965 121.223 -0.181 0.000 2.046 297 L HA -0.211 4.126 4.340 -0.005 0.000 0.208 297 L C 2.473 179.282 176.870 -0.103 0.000 1.077 297 L CA 1.459 56.228 54.840 -0.117 0.000 0.747 297 L CB -0.731 41.196 42.059 -0.219 0.000 0.896 297 L HN 0.250 nan 8.230 nan 0.000 0.432 298 S N -0.021 115.631 115.700 -0.080 0.000 2.402 298 S HA -0.104 4.363 4.470 -0.005 0.000 0.229 298 S C 2.032 176.501 174.600 -0.218 0.000 1.021 298 S CA 1.100 59.312 58.200 0.020 0.000 0.974 298 S CB -0.515 62.791 63.200 0.177 0.000 0.800 298 S HN 0.614 nan 8.310 nan 0.000 0.484 299 G N 1.446 109.804 108.800 -0.736 0.000 2.402 299 G HA2 -0.030 3.927 3.960 -0.005 0.000 0.216 299 G HA3 -0.030 3.927 3.960 -0.005 0.000 0.216 299 G C 1.564 176.197 174.900 -0.445 0.000 1.162 299 G CA 0.804 45.100 45.100 -1.341 0.000 0.777 299 G HN 0.566 nan 8.290 nan 0.000 0.539 300 A N 0.401 123.063 122.820 -0.263 0.000 1.902 300 A HA -0.113 4.204 4.320 -0.005 0.000 0.217 300 A C 2.116 179.635 177.584 -0.108 0.000 1.181 300 A CA 2.127 54.004 52.037 -0.266 0.000 0.623 300 A CB -0.787 17.760 19.000 -0.756 0.000 0.818 300 A HN 0.510 nan 8.150 nan 0.000 0.443 301 H N -2.265 116.721 119.070 -0.141 0.000 2.353 301 H HA -0.199 4.354 4.556 -0.005 0.000 0.300 301 H C 1.750 177.124 175.328 0.077 0.000 1.090 301 H CA 2.098 58.130 56.048 -0.028 0.000 1.327 301 H CB -0.455 29.303 29.762 -0.007 0.000 1.383 301 H HN 0.682 nan 8.280 nan 0.000 0.508 302 W N 0.188 121.441 121.300 -0.078 0.000 2.335 302 W HA -0.288 4.369 4.660 -0.005 0.000 0.311 302 W C 2.368 178.880 176.519 -0.011 0.000 1.213 302 W CA 2.042 59.371 57.345 -0.026 0.000 1.274 302 W CB -0.308 29.217 29.460 0.108 0.000 1.148 302 W HN 0.301 nan 8.180 nan 0.000 0.498 303 M N 0.929 120.737 119.600 0.347 0.000 2.175 303 M HA -0.166 4.311 4.480 -0.005 0.000 0.264 303 M C 1.401 177.837 176.300 0.227 0.000 1.063 303 M CA 2.033 57.522 55.300 0.315 0.000 1.119 303 M CB -0.821 31.951 32.600 0.286 0.000 1.377 303 M HN -0.123 nan 8.290 nan 0.000 0.415 304 D N -0.274 120.235 120.400 0.182 0.000 2.104 304 D HA -0.187 4.450 4.640 -0.005 0.000 0.194 304 D C 2.006 178.334 176.300 0.047 0.000 0.994 304 D CA 1.212 55.391 54.000 0.299 0.000 0.830 304 D CB -0.330 40.616 40.800 0.243 0.000 0.959 304 D HN 0.434 nan 8.370 nan 0.000 0.452 305 Q N -0.175 119.487 119.800 -0.231 0.000 2.119 305 Q HA -0.142 4.195 4.340 -0.005 0.000 0.201 305 Q C 2.146 177.901 176.000 -0.408 0.000 0.972 305 Q CA 0.806 56.375 55.803 -0.390 0.000 0.847 305 Q CB -0.600 27.837 28.738 -0.502 0.000 0.903 305 Q HN 0.611 nan 8.270 nan 0.000 0.433 306 H N -0.150 118.597 119.070 -0.539 0.000 2.319 306 H HA -0.163 4.390 4.556 -0.005 0.000 0.299 306 H C 1.866 177.083 175.328 -0.185 0.000 1.092 306 H CA 1.501 57.274 56.048 -0.458 0.000 1.302 306 H CB -0.174 29.287 29.762 -0.502 0.000 1.373 306 H HN 0.179 nan 8.280 nan 0.000 0.497 307 F N 1.153 120.958 119.950 -0.242 0.000 2.146 307 F HA -0.136 4.388 4.527 -0.004 0.000 0.298 307 F C 2.385 177.919 175.800 -0.445 0.000 1.096 307 F CA 1.001 58.836 58.000 -0.275 0.000 1.275 307 F CB -0.818 38.051 39.000 -0.217 0.000 1.008 307 F HN 0.201 nan 8.300 nan 0.000 0.480 308 L N 0.504 121.307 121.223 -0.699 0.000 2.093 308 L HA -0.103 4.234 4.340 -0.005 0.000 0.208 308 L C 2.038 178.517 176.870 -0.650 0.000 1.085 308 L CA 1.911 56.177 54.840 -0.956 0.000 0.755 308 L CB -0.649 40.755 42.059 -1.091 0.000 0.904 308 L HN 0.040 nan 8.230 nan 0.000 0.435 309 K N -1.803 118.291 120.400 -0.510 0.000 2.352 309 K HA 0.161 4.478 4.320 -0.005 0.000 0.194 309 K C 0.166 176.555 176.600 -0.351 0.000 1.038 309 K CA 0.149 56.201 56.287 -0.393 0.000 1.023 309 K CB 0.333 32.631 32.500 -0.337 0.000 0.840 309 K HN 0.203 nan 8.250 nan 0.000 0.519 310 T N 3.533 117.837 114.554 -0.417 0.000 2.817 310 T HA 0.218 4.565 4.350 -0.005 0.000 0.293 310 T C -2.579 171.957 174.700 -0.273 0.000 0.964 310 T CA -1.588 60.292 62.100 -0.366 0.000 1.085 310 T CB 1.299 69.819 68.868 -0.580 0.000 0.921 310 T HN -0.131 nan 8.240 nan 0.000 0.502 311 P HA 0.086 nan 4.420 nan 0.000 0.264 311 P C 1.039 178.259 177.300 -0.133 0.000 1.183 311 P CA -0.037 62.972 63.100 -0.152 0.000 0.763 311 P CB 0.426 32.055 31.700 -0.118 0.000 0.807 312 L N 2.562 123.715 121.223 -0.117 0.000 2.081 312 L HA -0.223 4.114 4.340 -0.005 0.000 0.212 312 L C 2.271 179.093 176.870 -0.079 0.000 1.080 312 L CA 1.653 56.441 54.840 -0.087 0.000 0.754 312 L CB -0.803 41.211 42.059 -0.075 0.000 0.893 312 L HN 0.547 nan 8.230 nan 0.000 0.433 313 E N 1.006 121.154 120.200 -0.087 0.000 2.338 313 E HA -0.221 4.126 4.350 -0.005 0.000 0.197 313 E C 0.998 177.557 176.600 -0.068 0.000 1.007 313 E CA 1.172 57.518 56.400 -0.090 0.000 0.849 313 E CB -0.062 29.581 29.700 -0.095 0.000 0.774 313 E HN 0.467 nan 8.360 nan 0.000 0.506 314 K N 0.559 120.930 120.400 -0.048 0.000 2.592 314 K HA 0.168 4.485 4.320 -0.005 0.000 0.203 314 K C -0.101 176.531 176.600 0.053 0.000 1.070 314 K CA -0.285 56.007 56.287 0.008 0.000 1.062 314 K CB 0.507 33.011 32.500 0.006 0.000 0.814 314 K HN -0.086 nan 8.250 nan 0.000 0.502 315 N N 1.162 119.871 118.700 0.014 0.000 2.457 315 N HA 0.181 4.918 4.740 -0.005 0.000 0.250 315 N C 0.575 176.200 175.510 0.191 0.000 0.982 315 N CA 0.022 53.104 53.050 0.053 0.000 0.941 315 N CB 1.512 39.984 38.487 -0.024 0.000 1.120 315 N HN 0.144 nan 8.380 nan 0.000 0.505 316 A N 6.889 129.977 122.820 0.446 0.000 1.859 316 A HA -0.084 4.234 4.320 -0.005 0.000 0.217 316 A C -0.573 177.051 177.584 0.066 0.000 1.198 316 A CA 1.423 53.576 52.037 0.194 0.000 0.629 316 A CB -1.323 17.747 19.000 0.117 0.000 0.830 316 A HN 0.632 nan 8.150 nan 0.000 0.446 317 P HA -0.087 nan 4.420 nan 0.000 0.217 317 P C 1.632 178.913 177.300 -0.031 0.000 1.150 317 P CA 1.501 64.571 63.100 -0.050 0.000 0.832 317 P CB -0.294 31.314 31.700 -0.153 0.000 0.787 318 V N 0.487 120.432 119.914 0.053 0.000 2.295 318 V HA -0.218 3.899 4.120 -0.005 0.000 0.246 318 V C 2.809 178.874 176.094 -0.048 0.000 1.049 318 V CA 1.590 63.918 62.300 0.046 0.000 1.024 318 V CB -1.278 30.602 31.823 0.094 0.000 0.648 318 V HN 0.015 nan 8.190 nan 0.000 0.447 319 L N -0.754 120.410 121.223 -0.098 0.000 2.046 319 L HA -0.175 4.162 4.340 -0.005 0.000 0.208 319 L C 2.435 179.197 176.870 -0.180 0.000 1.077 319 L CA 1.457 56.161 54.840 -0.226 0.000 0.747 319 L CB -0.575 41.219 42.059 -0.441 0.000 0.896 319 L HN 0.311 nan 8.230 nan 0.000 0.432 320 L N -0.303 120.851 121.223 -0.114 0.000 2.046 320 L HA -0.197 4.140 4.340 -0.005 0.000 0.208 320 L C 2.929 179.788 176.870 -0.019 0.000 1.077 320 L CA 1.148 55.963 54.840 -0.042 0.000 0.747 320 L CB -0.775 41.239 42.059 -0.076 0.000 0.896 320 L HN 0.240 nan 8.230 nan 0.000 0.432 321 A N 0.272 123.060 122.820 -0.053 0.000 1.883 321 A HA -0.186 4.131 4.320 -0.005 0.000 0.217 321 A C 2.257 179.804 177.584 -0.061 0.000 1.186 321 A CA 1.570 53.565 52.037 -0.069 0.000 0.624 321 A CB -0.738 18.212 19.000 -0.084 0.000 0.822 321 A HN 0.363 nan 8.150 nan 0.000 0.444 322 L N -0.836 120.351 121.223 -0.060 0.000 2.093 322 L HA -0.146 4.191 4.340 -0.005 0.000 0.208 322 L C 2.528 179.405 176.870 0.012 0.000 1.085 322 L CA 0.862 55.673 54.840 -0.047 0.000 0.755 322 L CB -0.491 41.514 42.059 -0.090 0.000 0.904 322 L HN 0.369 nan 8.230 nan 0.000 0.435 323 L N -0.554 120.681 121.223 0.019 0.000 2.083 323 L HA -0.126 4.211 4.340 -0.005 0.000 0.209 323 L C 2.663 179.645 176.870 0.187 0.000 1.083 323 L CA 1.351 56.240 54.840 0.082 0.000 0.752 323 L CB -1.064 41.102 42.059 0.177 0.000 0.899 323 L HN 0.291 nan 8.230 nan 0.000 0.433 324 G N 0.243 109.176 108.800 0.223 0.000 2.418 324 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.217 324 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.217 324 G C 1.532 176.613 174.900 0.301 0.000 1.158 324 G CA 0.427 45.705 45.100 0.296 0.000 0.771 324 G HN 0.145 nan 8.290 nan 0.000 0.545 325 I N -0.002 120.684 120.570 0.193 0.000 2.163 325 I HA -0.169 3.998 4.170 -0.005 0.000 0.243 325 I C 2.429 178.748 176.117 0.338 0.000 1.085 325 I CA 0.934 62.378 61.300 0.240 0.000 1.347 325 I CB -1.131 36.923 38.000 0.091 0.000 1.044 325 I HN 0.479 nan 8.210 nan 0.000 0.408 326 W N 1.340 122.666 121.300 0.043 0.000 2.335 326 W HA -0.313 4.344 4.660 -0.006 0.000 0.311 326 W C 2.518 179.110 176.519 0.121 0.000 1.213 326 W CA 1.492 58.830 57.345 -0.011 0.000 1.274 326 W CB -0.441 28.898 29.460 -0.201 0.000 1.148 326 W HN 0.099 nan 8.180 nan 0.000 0.498 327 Y N 0.270 120.760 120.300 0.317 0.000 2.337 327 Y HA -0.101 4.448 4.550 -0.002 0.000 0.293 327 Y C 2.420 178.440 175.900 0.200 0.000 1.123 327 Y CA 1.279 59.500 58.100 0.202 0.000 1.201 327 Y CB -1.058 37.518 38.460 0.194 0.000 1.011 327 Y HN -0.093 nan 8.280 nan 0.000 0.545 328 I N -0.165 120.636 120.570 0.385 0.000 2.206 328 I HA -0.246 3.921 4.170 -0.005 0.000 0.239 328 I C 1.394 177.665 176.117 0.257 0.000 1.078 328 I CA 1.544 63.042 61.300 0.329 0.000 1.367 328 I CB -0.283 37.976 38.000 0.432 0.000 1.078 328 I HN 0.120 nan 8.210 nan 0.000 0.413 329 N N -0.898 117.984 118.700 0.304 0.000 2.424 329 N HA -0.019 4.718 4.740 -0.005 0.000 0.178 329 N C 1.453 177.041 175.510 0.131 0.000 1.060 329 N CA 0.546 53.782 53.050 0.310 0.000 0.901 329 N CB 0.194 38.989 38.487 0.513 0.000 0.979 329 N HN 0.323 nan 8.380 nan 0.000 0.451 330 C N -1.285 117.948 119.300 -0.112 0.000 2.406 330 C HA 0.198 4.655 4.460 -0.005 0.000 0.343 330 C C 1.833 176.295 174.990 -0.879 0.000 1.397 330 C CA -0.164 58.451 59.018 -0.672 0.000 2.069 330 C CB -0.836 26.250 27.740 -1.090 0.000 2.374 330 C HN 0.419 nan 8.230 nan 0.000 0.545 331 Y N 1.162 121.185 120.300 -0.462 0.000 2.517 331 Y HA 0.257 4.805 4.550 -0.003 0.000 0.281 331 Y C 2.107 177.999 175.900 -0.014 0.000 1.125 331 Y CA 1.176 59.190 58.100 -0.143 0.000 1.283 331 Y CB -0.243 38.237 38.460 0.033 0.000 1.042 331 Y HN 0.436 nan 8.280 nan 0.000 0.547 332 G N -0.143 108.740 108.800 0.139 0.000 2.160 332 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.244 332 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.244 332 G C -0.207 174.776 174.900 0.139 0.000 1.022 332 G CA -0.065 45.108 45.100 0.121 0.000 0.741 332 G HN 0.291 nan 8.290 nan 0.000 0.508 333 C N 0.650 120.061 119.300 0.185 0.000 2.627 333 C HA 0.312 4.769 4.460 -0.005 0.000 0.404 333 C C 1.853 176.934 174.990 0.151 0.000 1.340 333 C CA -0.095 59.017 59.018 0.158 0.000 1.758 333 C CB 0.311 28.150 27.740 0.165 0.000 2.501 333 C HN 0.631 nan 8.230 nan 0.000 0.588 334 E N 0.736 121.002 120.200 0.110 0.000 2.208 334 E HA -0.081 4.266 4.350 -0.005 0.000 0.193 334 E C 1.171 177.852 176.600 0.136 0.000 0.988 334 E CA 1.015 57.470 56.400 0.091 0.000 0.828 334 E CB 0.253 29.977 29.700 0.040 0.000 0.763 334 E HN 0.894 nan 8.360 nan 0.000 0.478 335 T N -2.183 112.481 114.554 0.184 0.000 2.930 335 T HA 0.431 4.778 4.350 -0.005 0.000 0.290 335 T C -1.014 173.890 174.700 0.340 0.000 1.052 335 T CA -0.891 61.383 62.100 0.289 0.000 1.017 335 T CB 2.130 71.221 68.868 0.371 0.000 1.137 335 T HN 0.043 nan 8.240 nan 0.000 0.511 336 H N -0.025 119.191 119.070 0.242 0.000 2.840 336 H HA 0.653 5.207 4.556 -0.002 0.000 0.340 336 H C -0.838 174.429 175.328 -0.103 0.000 1.004 336 H CA -0.241 55.871 56.048 0.106 0.000 1.288 336 H CB 1.243 31.084 29.762 0.132 0.000 1.607 336 H HN 1.067 nan 8.280 nan 0.000 0.522 337 A N 5.775 128.199 122.820 -0.660 0.000 2.290 337 A HA 0.548 4.865 4.320 -0.005 0.000 0.310 337 A C -0.990 176.229 177.584 -0.608 0.000 1.202 337 A CA -0.714 50.752 52.037 -0.952 0.000 0.837 337 A CB 0.420 18.720 19.000 -1.167 0.000 1.139 337 A HN 0.701 nan 8.150 nan 0.000 0.509 338 L N 3.368 124.350 121.223 -0.402 0.000 2.298 338 L HA 0.422 4.759 4.340 -0.005 0.000 0.284 338 L C -0.898 175.913 176.870 -0.098 0.000 1.013 338 L CA -0.114 54.654 54.840 -0.119 0.000 0.824 338 L CB 1.125 43.215 42.059 0.052 0.000 1.221 338 L HN 0.614 nan 8.230 nan 0.000 0.418 339 L N 5.828 126.995 121.223 -0.094 0.000 2.495 339 L HA 0.375 4.712 4.340 -0.005 0.000 0.248 339 L C -2.341 174.606 176.870 0.128 0.000 1.229 339 L CA -1.612 53.175 54.840 -0.088 0.000 0.942 339 L CB 1.097 42.906 42.059 -0.417 0.000 1.242 339 L HN 0.328 nan 8.230 nan 0.000 0.484 340 P HA 0.051 nan 4.420 nan 0.000 0.282 340 P C -0.832 176.631 177.300 0.272 0.000 1.262 340 P CA -0.145 63.104 63.100 0.249 0.000 0.773 340 P CB 0.551 32.328 31.700 0.129 0.000 0.879 341 Y N 2.194 122.601 120.300 0.178 0.000 2.735 341 Y HA 0.294 4.836 4.550 -0.013 0.000 0.354 341 Y C 0.301 176.265 175.900 0.107 0.000 1.288 341 Y CA 0.263 58.459 58.100 0.159 0.000 1.836 341 Y CB -0.398 38.206 38.460 0.241 0.000 1.920 341 Y HN 0.387 nan 8.280 nan 0.000 0.438 342 D N -0.525 119.967 120.400 0.154 0.000 2.484 342 D HA 0.080 4.717 4.640 -0.005 0.000 0.206 342 D C 0.563 176.929 176.300 0.111 0.000 1.322 342 D CA -0.231 53.861 54.000 0.152 0.000 0.913 342 D CB 0.986 41.911 40.800 0.208 0.000 1.559 342 D HN 0.009 nan 8.370 nan 0.000 0.565 343 Q N 2.024 121.838 119.800 0.023 0.000 2.124 343 Q HA -0.124 4.213 4.340 -0.005 0.000 0.202 343 Q C 0.956 177.008 176.000 0.088 0.000 0.977 343 Q CA 1.752 57.536 55.803 -0.032 0.000 0.850 343 Q CB -0.179 28.440 28.738 -0.198 0.000 0.901 343 Q HN 0.773 nan 8.270 nan 0.000 0.429 344 Y N -1.045 119.347 120.300 0.154 0.000 2.274 344 Y HA -0.148 4.401 4.550 -0.003 0.000 0.290 344 Y C 1.579 177.600 175.900 0.201 0.000 1.145 344 Y CA 0.624 58.837 58.100 0.188 0.000 1.203 344 Y CB 0.002 38.549 38.460 0.144 0.000 0.984 344 Y HN 0.117 nan 8.280 nan 0.000 0.533 345 M N 0.336 120.120 119.600 0.306 0.000 2.654 345 M HA -0.028 4.449 4.480 -0.005 0.000 0.217 345 M C 1.268 177.692 176.300 0.207 0.000 1.183 345 M CA 0.359 55.782 55.300 0.205 0.000 0.991 345 M CB -0.445 32.217 32.600 0.103 0.000 1.749 345 M HN 0.467 nan 8.290 nan 0.000 0.475 346 H N -1.299 117.849 119.070 0.130 0.000 2.518 346 H HA 0.014 4.567 4.556 -0.005 0.000 0.289 346 H C 1.463 176.856 175.328 0.108 0.000 1.051 346 H CA 0.887 56.995 56.048 0.100 0.000 1.280 346 H CB 0.076 29.872 29.762 0.057 0.000 1.380 346 H HN 0.109 nan 8.280 nan 0.000 0.566 347 R N -0.498 119.817 120.500 -0.309 0.000 2.472 347 R HA 0.103 4.440 4.340 -0.005 0.000 0.279 347 R C 0.814 177.108 176.300 -0.010 0.000 0.953 347 R CA -0.233 55.737 56.100 -0.216 0.000 1.088 347 R CB -0.812 29.257 30.300 -0.386 0.000 1.197 347 R HN 0.349 nan 8.270 nan 0.000 0.536 348 F N 1.865 121.785 119.950 -0.051 0.000 2.102 348 F HA -0.193 4.331 4.527 -0.005 0.000 0.298 348 F C 2.138 178.012 175.800 0.123 0.000 1.105 348 F CA 1.780 59.806 58.000 0.043 0.000 1.239 348 F CB -0.056 39.000 39.000 0.093 0.000 0.991 348 F HN 0.105 nan 8.300 nan 0.000 0.474 349 A N 0.156 123.102 122.820 0.211 0.000 1.877 349 A HA -0.090 4.227 4.320 -0.005 0.000 0.216 349 A C 2.391 179.993 177.584 0.031 0.000 1.186 349 A CA 1.845 53.946 52.037 0.107 0.000 0.620 349 A CB -1.577 17.486 19.000 0.104 0.000 0.822 349 A HN 0.473 nan 8.150 nan 0.000 0.443 350 A N -1.583 121.245 122.820 0.013 0.000 1.933 350 A HA -0.125 4.192 4.320 -0.005 0.000 0.218 350 A C 2.128 179.647 177.584 -0.109 0.000 1.175 350 A CA 1.705 53.722 52.037 -0.034 0.000 0.628 350 A CB -0.806 18.172 19.000 -0.037 0.000 0.814 350 A HN 0.755 nan 8.150 nan 0.000 0.444 351 Y N -0.792 119.335 120.300 -0.289 0.000 2.145 351 Y HA -0.192 4.354 4.550 -0.006 0.000 0.286 351 Y C 1.794 177.348 175.900 -0.576 0.000 1.145 351 Y CA 1.963 59.774 58.100 -0.482 0.000 1.148 351 Y CB -0.412 37.653 38.460 -0.659 0.000 0.981 351 Y HN 0.278 nan 8.280 nan 0.000 0.507 352 F N 0.264 120.018 119.950 -0.326 0.000 2.661 352 F HA -0.088 4.436 4.527 -0.006 0.000 0.298 352 F C 2.307 177.949 175.800 -0.263 0.000 1.137 352 F CA 0.651 58.427 58.000 -0.374 0.000 1.454 352 F CB -0.191 38.566 39.000 -0.405 0.000 1.103 352 F HN 0.129 nan 8.300 nan 0.000 0.577 353 Q N 0.058 119.810 119.800 -0.079 0.000 2.061 353 Q HA -0.298 4.039 4.340 -0.005 0.000 0.204 353 Q C 2.228 178.150 176.000 -0.131 0.000 0.984 353 Q CA 1.918 57.685 55.803 -0.060 0.000 0.846 353 Q CB -0.232 28.480 28.738 -0.042 0.000 0.902 353 Q HN 0.524 nan 8.270 nan 0.000 0.421 354 Q N -0.444 119.198 119.800 -0.264 0.000 2.020 354 Q HA -0.120 4.217 4.340 -0.005 0.000 0.198 354 Q C 2.075 177.868 176.000 -0.345 0.000 0.974 354 Q CA 1.388 57.008 55.803 -0.305 0.000 0.829 354 Q CB -0.284 28.222 28.738 -0.386 0.000 0.894 354 Q HN 0.412 nan 8.270 nan 0.000 0.433 355 G N 0.888 109.369 108.800 -0.532 0.000 2.476 355 G HA2 -0.321 3.636 3.960 -0.005 0.000 0.218 355 G HA3 -0.321 3.636 3.960 -0.005 0.000 0.218 355 G C 1.230 176.062 174.900 -0.113 0.000 1.164 355 G CA 1.212 46.034 45.100 -0.464 0.000 0.768 355 G HN 0.421 nan 8.290 nan 0.000 0.560 356 D N 0.056 120.467 120.400 0.018 0.000 2.146 356 D HA 0.037 4.674 4.640 -0.005 0.000 0.209 356 D C 2.775 179.101 176.300 0.044 0.000 0.973 356 D CA 0.626 54.674 54.000 0.080 0.000 0.860 356 D CB -0.130 40.730 40.800 0.101 0.000 1.015 356 D HN 0.292 nan 8.370 nan 0.000 0.465 357 M N 0.317 119.923 119.600 0.010 0.000 2.254 357 M HA -0.042 4.435 4.480 -0.005 0.000 0.265 357 M C 2.137 178.429 176.300 -0.013 0.000 1.066 357 M CA 0.956 56.261 55.300 0.008 0.000 1.123 357 M CB -0.077 32.523 32.600 0.001 0.000 1.388 357 M HN -0.001 nan 8.290 nan 0.000 0.425 358 E N -0.061 120.109 120.200 -0.050 0.000 2.208 358 E HA -0.098 4.249 4.350 -0.005 0.000 0.193 358 E C 1.779 178.364 176.600 -0.026 0.000 0.988 358 E CA 0.906 57.276 56.400 -0.050 0.000 0.828 358 E CB 0.286 29.932 29.700 -0.089 0.000 0.763 358 E HN 0.381 nan 8.360 nan 0.000 0.478 359 S N 0.869 116.558 115.700 -0.019 0.000 2.345 359 S HA -0.029 4.438 4.470 -0.005 0.000 0.219 359 S C 1.308 175.915 174.600 0.012 0.000 1.031 359 S CA 0.950 59.145 58.200 -0.009 0.000 0.984 359 S CB 0.002 63.216 63.200 0.024 0.000 0.874 359 S HN 0.264 nan 8.310 nan 0.000 0.451 360 N N 0.510 119.250 118.700 0.068 0.000 2.187 360 N HA 0.186 4.923 4.740 -0.005 0.000 0.212 360 N C 0.377 175.917 175.510 0.051 0.000 1.152 360 N CA 0.026 53.156 53.050 0.133 0.000 0.872 360 N CB 0.557 39.241 38.487 0.329 0.000 1.025 360 N HN 0.297 nan 8.380 nan 0.000 0.514 361 G N 1.114 109.929 108.800 0.026 0.000 3.101 361 G HA2 0.143 4.100 3.960 -0.005 0.000 0.272 361 G HA3 0.143 4.100 3.960 -0.005 0.000 0.272 361 G C 0.197 175.116 174.900 0.031 0.000 0.801 361 G CA 0.028 45.127 45.100 -0.002 0.000 1.978 361 G HN -0.132 nan 8.290 nan 0.000 0.591 362 K N 0.374 120.795 120.400 0.034 0.000 2.480 362 K HA 0.343 4.660 4.320 -0.005 0.000 0.258 362 K C -0.493 176.191 176.600 0.140 0.000 0.990 362 K CA -0.977 55.380 56.287 0.116 0.000 0.857 362 K CB 1.982 34.541 32.500 0.098 0.000 1.384 362 K HN 0.439 nan 8.250 nan 0.000 0.446 363 Y N -1.414 118.860 120.300 -0.044 0.000 2.729 363 Y HA 0.417 4.964 4.550 -0.005 0.000 0.266 363 Y C -0.269 175.599 175.900 -0.053 0.000 1.064 363 Y CA -0.570 57.477 58.100 -0.088 0.000 1.251 363 Y CB 0.844 39.250 38.460 -0.090 0.000 1.379 363 Y HN 0.152 nan 8.280 nan 0.000 0.569 364 I N 3.299 123.679 120.570 -0.316 0.000 2.378 364 I HA 0.291 4.458 4.170 -0.005 0.000 0.291 364 I C 0.490 176.581 176.117 -0.044 0.000 0.992 364 I CA -0.715 60.413 61.300 -0.286 0.000 1.154 364 I CB 1.543 39.331 38.000 -0.353 0.000 1.315 364 I HN 0.308 nan 8.210 nan 0.000 0.448 365 T N 1.821 116.366 114.554 -0.015 0.000 2.824 365 T HA 0.256 4.603 4.350 -0.005 0.000 0.277 365 T C 1.164 175.915 174.700 0.085 0.000 0.975 365 T CA -0.576 61.566 62.100 0.070 0.000 0.966 365 T CB 1.549 70.448 68.868 0.053 0.000 1.054 365 T HN 0.645 nan 8.240 nan 0.000 0.533 366 K N 0.281 120.717 120.400 0.060 0.000 2.113 366 K HA -0.172 4.145 4.320 -0.005 0.000 0.208 366 K C 2.383 178.882 176.600 -0.169 0.000 1.047 366 K CA 1.832 57.994 56.287 -0.209 0.000 0.928 366 K CB -0.523 31.734 32.500 -0.405 0.000 0.716 366 K HN 0.734 nan 8.250 nan 0.000 0.446 367 S N -1.558 114.091 115.700 -0.084 0.000 2.481 367 S HA 0.047 4.514 4.470 -0.005 0.000 0.231 367 S C 1.476 176.050 174.600 -0.044 0.000 0.996 367 S CA 0.852 59.014 58.200 -0.064 0.000 0.942 367 S CB 0.138 63.314 63.200 -0.040 0.000 0.768 367 S HN 0.571 nan 8.310 nan 0.000 0.520 368 G N 0.602 109.381 108.800 -0.034 0.000 2.195 368 G HA2 -0.052 3.905 3.960 -0.005 0.000 0.224 368 G HA3 -0.052 3.905 3.960 -0.005 0.000 0.224 368 G C 0.247 175.109 174.900 -0.064 0.000 0.990 368 G CA -0.082 44.992 45.100 -0.044 0.000 0.639 368 G HN 1.277 nan 8.290 nan 0.000 0.514 369 A N 0.577 123.368 122.820 -0.048 0.000 2.425 369 A HA 0.654 4.971 4.320 -0.005 0.000 0.249 369 A C 0.860 178.397 177.584 -0.080 0.000 1.084 369 A CA 0.349 52.358 52.037 -0.048 0.000 0.781 369 A CB 0.275 19.262 19.000 -0.021 0.000 1.019 369 A HN 0.618 nan 8.150 nan 0.000 0.490 370 R N 1.009 121.459 120.500 -0.084 0.000 2.643 370 R HA 0.279 4.616 4.340 -0.005 0.000 0.270 370 R C 0.248 176.499 176.300 -0.082 0.000 1.061 370 R CA 0.058 56.097 56.100 -0.101 0.000 1.107 370 R CB 0.298 30.584 30.300 -0.023 0.000 0.999 370 R HN 0.742 nan 8.270 nan 0.000 0.460 371 V N 1.108 120.940 119.914 -0.137 0.000 2.963 371 V HA 0.083 4.200 4.120 -0.005 0.000 0.306 371 V C 0.258 176.220 176.094 -0.221 0.000 1.077 371 V CA -0.213 61.908 62.300 -0.299 0.000 1.124 371 V CB 1.247 32.690 31.823 -0.632 0.000 0.987 371 V HN 0.944 nan 8.190 nan 0.000 0.487 372 D N 1.154 121.445 120.400 -0.182 0.000 2.788 372 D HA 0.257 4.894 4.640 -0.005 0.000 0.289 372 D C -0.095 176.223 176.300 0.030 0.000 1.340 372 D CA -0.015 53.963 54.000 -0.038 0.000 0.831 372 D CB -0.524 40.304 40.800 0.046 0.000 1.103 372 D HN 1.062 nan 8.370 nan 0.000 0.476 373 H N -3.649 115.402 119.070 -0.032 0.000 2.981 373 H HA 0.492 5.045 4.556 -0.005 0.000 0.327 373 H C -0.744 174.508 175.328 -0.127 0.000 1.342 373 H CA -1.022 54.999 56.048 -0.046 0.000 1.123 373 H CB 0.447 30.172 29.762 -0.061 0.000 1.851 373 H HN -0.288 nan 8.280 nan 0.000 0.531 374 Q N 0.857 120.664 119.800 0.011 0.000 2.373 374 Q HA 0.286 4.623 4.340 -0.005 0.000 0.255 374 Q C 0.293 175.992 176.000 -0.503 0.000 0.980 374 Q CA 0.656 56.361 55.803 -0.164 0.000 0.882 374 Q CB 1.611 30.317 28.738 -0.053 0.000 1.249 374 Q HN 0.973 nan 8.270 nan 0.000 0.438 375 T N -2.377 111.737 114.554 -0.733 0.000 2.747 375 T HA 0.538 4.885 4.350 -0.005 0.000 0.236 375 T C 0.605 174.611 174.700 -1.157 0.000 1.046 375 T CA -0.252 60.936 62.100 -1.520 0.000 1.054 375 T CB -0.388 67.963 68.868 -0.861 0.000 2.287 375 T HN 0.585 nan 8.240 nan 0.000 0.523 376 G N 3.061 111.453 108.800 -0.681 0.000 2.391 376 G HA2 0.452 4.409 3.960 -0.005 0.000 0.234 376 G HA3 0.452 4.409 3.960 -0.005 0.000 0.234 376 G C -2.231 172.663 174.900 -0.011 0.000 1.284 376 G CA -0.665 44.379 45.100 -0.092 0.000 0.873 376 G HN 0.687 nan 8.290 nan 0.000 0.549 377 P HA 0.360 nan 4.420 nan 0.000 0.280 377 P C -0.230 177.148 177.300 0.131 0.000 1.272 377 P CA -0.741 62.445 63.100 0.143 0.000 0.819 377 P CB 1.409 33.251 31.700 0.237 0.000 1.122 378 I N 0.651 121.303 120.570 0.138 0.000 2.379 378 I HA 0.112 4.279 4.170 -0.005 0.000 0.290 378 I C 0.315 176.592 176.117 0.268 0.000 1.063 378 I CA -0.492 60.892 61.300 0.139 0.000 1.351 378 I CB 0.765 38.807 38.000 0.070 0.000 1.410 378 I HN -0.026 nan 8.210 nan 0.000 0.505 379 V N 7.559 127.612 119.914 0.231 0.000 2.509 379 V HA 0.465 4.582 4.120 -0.005 0.000 0.284 379 V C -0.311 175.970 176.094 0.312 0.000 1.047 379 V CA -0.233 62.220 62.300 0.254 0.000 0.952 379 V CB 1.153 33.070 31.823 0.157 0.000 0.988 379 V HN 0.826 nan 8.190 nan 0.000 0.469 380 W N 2.635 123.931 121.300 -0.006 0.000 2.937 380 W HA 0.802 5.456 4.660 -0.011 0.000 0.360 380 W C -0.343 176.133 176.519 -0.071 0.000 1.215 380 W CA -0.599 56.709 57.345 -0.062 0.000 1.183 380 W CB 1.205 30.590 29.460 -0.124 0.000 1.458 380 W HN 1.066 nan 8.180 nan 0.000 0.574 381 G N 0.866 109.631 108.800 -0.058 0.000 2.350 381 G HA2 0.350 4.307 3.960 -0.005 0.000 0.305 381 G HA3 0.350 4.307 3.960 -0.005 0.000 0.305 381 G C -1.977 172.974 174.900 0.084 0.000 1.479 381 G CA -0.903 44.056 45.100 -0.235 0.000 0.949 381 G HN 0.537 nan 8.290 nan 0.000 0.651 382 E N -0.232 120.122 120.200 0.256 0.000 2.369 382 E HA 0.571 4.918 4.350 -0.005 0.000 0.270 382 E C -2.621 174.083 176.600 0.174 0.000 0.909 382 E CA -1.549 55.013 56.400 0.271 0.000 0.775 382 E CB 2.476 32.414 29.700 0.396 0.000 1.270 382 E HN 0.265 nan 8.360 nan 0.000 0.445 383 P HA 0.097 nan 4.420 nan 0.000 0.268 383 P C -0.051 177.114 177.300 -0.225 0.000 1.205 383 P CA 0.004 63.089 63.100 -0.025 0.000 0.771 383 P CB 0.438 32.144 31.700 0.011 0.000 0.858 384 G N 0.633 109.079 108.800 -0.590 0.000 2.503 384 G HA2 0.325 4.282 3.960 -0.005 0.000 0.257 384 G HA3 0.325 4.282 3.960 -0.005 0.000 0.257 384 G C 0.917 175.386 174.900 -0.720 0.000 1.214 384 G CA -0.295 44.099 45.100 -1.177 0.000 0.839 384 G HN 0.520 nan 8.290 nan 0.000 0.559 385 T N -0.945 113.366 114.554 -0.405 0.000 3.129 385 T HA -0.027 4.320 4.350 -0.005 0.000 0.251 385 T C 1.692 176.234 174.700 -0.263 0.000 1.117 385 T CA 0.382 62.285 62.100 -0.328 0.000 1.034 385 T CB -0.150 68.705 68.868 -0.021 0.000 0.968 385 T HN 0.394 nan 8.240 nan 0.000 0.526 386 N N 2.378 120.939 118.700 -0.231 0.000 2.060 386 N HA -0.038 4.699 4.740 -0.005 0.000 0.195 386 N C 2.173 177.508 175.510 -0.292 0.000 1.028 386 N CA 1.689 54.642 53.050 -0.162 0.000 0.861 386 N CB -0.954 37.462 38.487 -0.117 0.000 1.029 386 N HN 0.564 nan 8.380 nan 0.000 0.428 387 G N 0.566 109.054 108.800 -0.521 0.000 2.475 387 G HA2 -0.319 3.638 3.960 -0.005 0.000 0.220 387 G HA3 -0.319 3.638 3.960 -0.005 0.000 0.220 387 G C 1.308 175.425 174.900 -1.304 0.000 1.125 387 G CA 0.762 45.223 45.100 -1.066 0.000 0.755 387 G HN 0.400 nan 8.290 nan 0.000 0.565 388 Q N -0.637 118.346 119.800 -1.361 0.000 2.234 388 Q HA -0.093 4.244 4.340 -0.005 0.000 0.206 388 Q C 2.028 177.646 176.000 -0.637 0.000 0.980 388 Q CA 1.144 56.285 55.803 -1.104 0.000 0.869 388 Q CB -0.110 28.183 28.738 -0.743 0.000 0.912 388 Q HN 0.660 nan 8.270 nan 0.000 0.436 389 H N -1.730 117.129 119.070 -0.351 0.000 2.595 389 H HA 0.262 4.821 4.556 0.006 0.000 0.265 389 H C 1.399 176.647 175.328 -0.133 0.000 0.953 389 H CA 0.726 56.667 56.048 -0.178 0.000 1.197 389 H CB 0.595 30.270 29.762 -0.145 0.000 1.438 389 H HN 0.265 nan 8.280 nan 0.000 0.531 390 A N 1.037 123.780 122.820 -0.130 0.000 1.997 390 A HA 0.077 4.394 4.320 -0.005 0.000 0.214 390 A C 1.454 179.093 177.584 0.091 0.000 1.458 390 A CA 0.555 52.573 52.037 -0.031 0.000 0.692 390 A CB -0.433 18.555 19.000 -0.019 0.000 1.145 390 A HN 0.273 nan 8.150 nan 0.000 0.515 391 F N -4.273 115.821 119.950 0.240 0.000 2.746 391 F HA 0.446 4.979 4.527 0.010 0.000 0.320 391 F C 1.211 177.250 175.800 0.399 0.000 1.097 391 F CA -0.776 57.402 58.000 0.296 0.000 1.195 391 F CB -0.115 39.097 39.000 0.353 0.000 1.056 391 F HN 0.083 nan 8.300 nan 0.000 0.562 392 Y N 1.768 122.083 120.300 0.026 0.000 2.497 392 Y HA -0.126 4.420 4.550 -0.007 0.000 0.292 392 Y C 2.629 178.700 175.900 0.285 0.000 1.137 392 Y CA 1.080 59.291 58.100 0.185 0.000 1.285 392 Y CB -0.919 37.627 38.460 0.143 0.000 0.991 392 Y HN 0.293 nan 8.280 nan 0.000 0.556 393 Q N 0.754 120.770 119.800 0.359 0.000 2.077 393 Q HA -0.226 4.111 4.340 -0.005 0.000 0.206 393 Q C 2.227 178.365 176.000 0.230 0.000 0.989 393 Q CA 2.037 57.996 55.803 0.259 0.000 0.853 393 Q CB -0.821 28.015 28.738 0.164 0.000 0.907 393 Q HN 0.606 nan 8.270 nan 0.000 0.418 394 L N -0.670 120.693 121.223 0.234 0.000 2.093 394 L HA -0.049 4.288 4.340 -0.005 0.000 0.208 394 L C 2.177 179.142 176.870 0.158 0.000 1.085 394 L CA 1.005 55.948 54.840 0.172 0.000 0.755 394 L CB -0.171 41.984 42.059 0.161 0.000 0.904 394 L HN 0.352 nan 8.230 nan 0.000 0.435 395 I N -0.945 119.741 120.570 0.192 0.000 2.208 395 I HA -0.326 3.841 4.170 -0.005 0.000 0.245 395 I C 2.383 178.496 176.117 -0.007 0.000 1.097 395 I CA 1.133 62.467 61.300 0.058 0.000 1.363 395 I CB -0.706 37.256 38.000 -0.063 0.000 1.051 395 I HN 0.368 nan 8.210 nan 0.000 0.413 396 H N 0.516 119.666 119.070 0.133 0.000 2.403 396 H HA 0.035 4.608 4.556 0.027 0.000 0.298 396 H C 1.215 176.554 175.328 0.018 0.000 1.059 396 H CA 1.141 57.277 56.048 0.146 0.000 1.363 396 H CB 0.296 30.235 29.762 0.295 0.000 1.410 396 H HN 0.489 nan 8.280 nan 0.000 0.528 397 Q N -0.214 119.640 119.800 0.090 0.000 2.057 397 Q HA 0.223 4.560 4.340 -0.005 0.000 0.216 397 Q C 0.694 176.687 176.000 -0.012 0.000 0.788 397 Q CA -0.260 55.514 55.803 -0.049 0.000 1.053 397 Q CB 1.998 30.621 28.738 -0.192 0.000 1.210 397 Q HN 0.198 nan 8.270 nan 0.000 0.455 398 G N 0.486 109.303 108.800 0.029 0.000 2.543 398 G HA2 0.219 4.176 3.960 -0.005 0.000 0.267 398 G HA3 0.219 4.176 3.960 -0.005 0.000 0.267 398 G C 0.633 175.541 174.900 0.015 0.000 1.406 398 G CA 0.122 45.237 45.100 0.025 0.000 1.048 398 G HN 0.149 nan 8.290 nan 0.000 0.548 399 T N -2.638 111.924 114.554 0.014 0.000 3.182 399 T HA 0.407 4.754 4.350 -0.005 0.000 0.277 399 T C 0.237 174.948 174.700 0.018 0.000 1.013 399 T CA -0.268 61.839 62.100 0.012 0.000 0.900 399 T CB 0.180 69.052 68.868 0.007 0.000 1.098 399 T HN 0.167 nan 8.240 nan 0.000 0.543 400 K N 1.523 121.936 120.400 0.021 0.000 2.221 400 K HA 0.585 4.902 4.320 -0.005 0.000 0.258 400 K C -0.692 175.921 176.600 0.022 0.000 0.944 400 K CA -0.639 55.662 56.287 0.025 0.000 0.823 400 K CB 1.896 34.410 32.500 0.023 0.000 1.113 400 K HN 0.238 nan 8.250 nan 0.000 0.431 401 M N 4.728 124.339 119.600 0.018 0.000 2.120 401 M HA 0.389 4.866 4.480 -0.005 0.000 0.354 401 M C -1.211 175.074 176.300 -0.025 0.000 1.287 401 M CA -0.174 55.111 55.300 -0.025 0.000 1.103 401 M CB 0.273 32.849 32.600 -0.039 0.000 1.623 401 M HN 0.545 nan 8.290 nan 0.000 0.471 402 I N 7.847 128.384 120.570 -0.055 0.000 2.521 402 I HA 0.349 4.516 4.170 -0.005 0.000 0.277 402 I C -2.277 173.762 176.117 -0.130 0.000 1.054 402 I CA -1.933 59.359 61.300 -0.013 0.000 1.117 402 I CB 1.406 39.468 38.000 0.105 0.000 1.217 402 I HN 0.471 nan 8.210 nan 0.000 0.469 403 P HA 0.072 nan 4.420 nan 0.000 0.264 403 P C -0.870 176.275 177.300 -0.258 0.000 1.193 403 P CA -0.044 62.908 63.100 -0.246 0.000 0.763 403 P CB 0.397 32.030 31.700 -0.112 0.000 0.810 404 C N 3.126 122.320 119.300 -0.176 0.000 2.498 404 C HA 0.372 4.829 4.460 -0.005 0.000 0.316 404 C C -0.358 174.646 174.990 0.023 0.000 1.209 404 C CA -0.441 58.467 59.018 -0.184 0.000 1.518 404 C CB 1.335 29.067 27.740 -0.014 0.000 2.147 404 C HN 0.497 nan 8.230 nan 0.000 0.483 405 D N 2.036 122.422 120.400 -0.022 0.000 2.329 405 D HA 0.429 5.066 4.640 -0.005 0.000 0.232 405 D C -0.653 175.793 176.300 0.243 0.000 1.088 405 D CA -0.001 54.147 54.000 0.248 0.000 0.835 405 D CB 0.635 41.670 40.800 0.391 0.000 1.078 405 D HN 0.254 nan 8.370 nan 0.000 0.495 406 F N 2.078 122.115 119.950 0.145 0.000 2.411 406 F HA 0.391 4.910 4.527 -0.013 0.000 0.350 406 F C 0.106 176.213 175.800 0.511 0.000 1.114 406 F CA -0.616 57.515 58.000 0.217 0.000 1.135 406 F CB 0.718 39.564 39.000 -0.256 0.000 1.120 406 F HN 0.057 nan 8.300 nan 0.000 0.495 407 L N 5.302 126.947 121.223 0.703 0.000 2.386 407 L HA 0.702 5.039 4.340 -0.005 0.000 0.271 407 L C -0.807 176.213 176.870 0.249 0.000 0.993 407 L CA -0.394 54.769 54.840 0.539 0.000 0.819 407 L CB 2.318 44.649 42.059 0.454 0.000 1.294 407 L HN 0.563 nan 8.230 nan 0.000 0.414 408 I N 3.110 123.473 120.570 -0.345 0.000 2.787 408 I HA 0.475 4.642 4.170 -0.005 0.000 0.294 408 I C -2.747 172.602 176.117 -1.281 0.000 1.365 408 I CA -1.650 59.244 61.300 -0.677 0.000 1.029 408 I CB 3.500 40.880 38.000 -1.032 0.000 1.313 408 I HN 0.390 nan 8.210 nan 0.000 0.431 409 P HA 0.164 nan 4.420 nan 0.000 0.285 409 P C 0.520 177.704 177.300 -0.193 0.000 1.259 409 P CA -0.175 62.592 63.100 -0.556 0.000 0.794 409 P CB 1.958 33.648 31.700 -0.016 0.000 0.940 410 V N 2.683 122.502 119.914 -0.159 0.000 2.295 410 V HA -0.193 3.924 4.120 -0.005 0.000 0.246 410 V C 1.287 177.451 176.094 0.116 0.000 1.049 410 V CA 1.834 64.121 62.300 -0.022 0.000 1.024 410 V CB -0.909 30.889 31.823 -0.041 0.000 0.648 410 V HN 0.597 nan 8.190 nan 0.000 0.447 411 Q N -0.104 119.705 119.800 0.016 0.000 2.257 411 Q HA 0.384 4.721 4.340 -0.005 0.000 0.255 411 Q C -0.060 175.800 176.000 -0.233 0.000 0.920 411 Q CA -0.103 55.653 55.803 -0.079 0.000 0.927 411 Q CB 1.769 30.488 28.738 -0.031 0.000 1.229 411 Q HN 0.360 nan 8.270 nan 0.000 0.433 412 T N 0.922 115.163 114.554 -0.521 0.000 2.922 412 T HA 0.058 4.405 4.350 -0.005 0.000 0.285 412 T C 0.989 175.556 174.700 -0.222 0.000 1.005 412 T CA -0.442 61.365 62.100 -0.489 0.000 1.061 412 T CB 0.887 69.299 68.868 -0.760 0.000 1.007 412 T HN 0.512 nan 8.240 nan 0.000 0.502 413 Q N 1.511 121.229 119.800 -0.136 0.000 2.436 413 Q HA -0.003 4.334 4.340 -0.005 0.000 0.209 413 Q C -0.004 175.661 176.000 -0.557 0.000 0.965 413 Q CA 1.064 56.698 55.803 -0.282 0.000 0.910 413 Q CB 0.087 28.710 28.738 -0.191 0.000 0.980 413 Q HN 0.647 nan 8.270 nan 0.000 0.491 414 H N 0.339 119.373 119.070 -0.060 0.000 2.429 414 H HA 0.193 4.746 4.556 -0.005 0.000 0.231 414 H C -2.092 173.183 175.328 -0.089 0.000 1.416 414 H CA -1.680 54.326 56.048 -0.071 0.000 1.443 414 H CB 1.045 30.763 29.762 -0.074 0.000 1.591 414 H HN 0.031 nan 8.280 nan 0.000 0.507 415 P HA 0.048 nan 4.420 nan 0.000 0.228 415 P C 0.826 178.133 177.300 0.011 0.000 1.748 415 P CA -0.181 62.912 63.100 -0.012 0.000 0.909 415 P CB -0.942 30.738 31.700 -0.033 0.000 1.882 416 I N -3.160 117.410 120.570 -0.000 0.000 2.993 416 I HA 0.106 4.273 4.170 -0.005 0.000 0.286 416 I C 0.726 176.859 176.117 0.027 0.000 1.215 416 I CA -0.543 60.742 61.300 -0.025 0.000 1.393 416 I CB -0.169 37.751 38.000 -0.133 0.000 1.371 416 I HN 0.022 nan 8.210 nan 0.000 0.602 417 R N 2.652 123.172 120.500 0.032 0.000 3.322 417 R HA -0.195 4.142 4.340 -0.005 0.000 0.253 417 R C -0.089 176.250 176.300 0.065 0.000 0.987 417 R CA 0.940 57.080 56.100 0.065 0.000 0.666 417 R CB -1.674 28.701 30.300 0.125 0.000 1.072 417 R HN 0.833 nan 8.270 nan 0.000 0.447 418 K N -1.801 118.624 120.400 0.042 0.000 3.016 418 K HA -0.278 4.039 4.320 -0.005 0.000 0.262 418 K C 0.798 177.428 176.600 0.049 0.000 1.043 418 K CA 0.974 57.283 56.287 0.036 0.000 0.761 418 K CB -1.609 30.908 32.500 0.028 0.000 1.230 418 K HN 0.941 nan 8.250 nan 0.000 0.485 419 G N -0.138 108.703 108.800 0.069 0.000 2.141 419 G HA2 -0.336 3.621 3.960 -0.005 0.000 0.242 419 G HA3 -0.336 3.621 3.960 -0.005 0.000 0.242 419 G C 0.593 175.569 174.900 0.127 0.000 0.982 419 G CA 0.331 45.489 45.100 0.097 0.000 0.662 419 G HN 0.265 nan 8.290 nan 0.000 0.527 420 L N 0.408 121.709 121.223 0.129 0.000 2.017 420 L HA 0.034 4.371 4.340 -0.005 0.000 0.208 420 L C 2.494 179.434 176.870 0.116 0.000 1.073 420 L CA 2.968 57.871 54.840 0.105 0.000 0.745 420 L CB -0.629 41.484 42.059 0.091 0.000 0.894 420 L HN 0.494 nan 8.230 nan 0.000 0.432 421 H N -2.099 117.004 119.070 0.055 0.000 2.353 421 H HA -0.194 4.361 4.556 -0.001 0.000 0.300 421 H C 2.087 177.474 175.328 0.099 0.000 1.090 421 H CA 1.827 57.912 56.048 0.062 0.000 1.327 421 H CB 0.004 29.799 29.762 0.055 0.000 1.383 421 H HN 0.506 nan 8.280 nan 0.000 0.508 422 H N 1.077 120.231 119.070 0.141 0.000 2.428 422 H HA -0.031 4.523 4.556 -0.003 0.000 0.296 422 H C 2.384 177.739 175.328 0.045 0.000 1.062 422 H CA 1.091 57.186 56.048 0.078 0.000 1.350 422 H CB 0.189 29.982 29.762 0.050 0.000 1.403 422 H HN 0.080 nan 8.280 nan 0.000 0.533 423 K N 0.398 120.834 120.400 0.060 0.000 2.032 423 K HA -0.138 4.179 4.320 -0.005 0.000 0.209 423 K C 2.052 178.631 176.600 -0.036 0.000 1.048 423 K CA 1.831 58.112 56.287 -0.009 0.000 0.927 423 K CB -0.250 32.259 32.500 0.015 0.000 0.712 423 K HN 0.336 nan 8.250 nan 0.000 0.441 424 I N 1.114 121.675 120.570 -0.015 0.000 2.226 424 I HA -0.296 3.871 4.170 -0.005 0.000 0.245 424 I C 2.436 178.559 176.117 0.010 0.000 1.100 424 I CA 0.558 61.848 61.300 -0.015 0.000 1.374 424 I CB -0.241 37.734 38.000 -0.041 0.000 1.057 424 I HN 0.160 nan 8.210 nan 0.000 0.413 425 L N 0.672 121.900 121.223 0.008 0.000 2.012 425 L HA -0.215 4.122 4.340 -0.005 0.000 0.210 425 L C 2.348 179.231 176.870 0.021 0.000 1.073 425 L CA 1.909 56.784 54.840 0.058 0.000 0.748 425 L CB -0.486 41.593 42.059 0.033 0.000 0.891 425 L HN 0.125 nan 8.230 nan 0.000 0.431 426 L N -0.872 120.247 121.223 -0.174 0.000 2.046 426 L HA -0.217 4.120 4.340 -0.005 0.000 0.208 426 L C 2.654 179.516 176.870 -0.012 0.000 1.077 426 L CA 1.311 56.054 54.840 -0.161 0.000 0.747 426 L CB -0.873 41.040 42.059 -0.244 0.000 0.896 426 L HN 0.390 nan 8.230 nan 0.000 0.432 427 A N -0.122 122.687 122.820 -0.019 0.000 1.902 427 A HA -0.220 4.097 4.320 -0.005 0.000 0.217 427 A C 2.110 179.703 177.584 0.015 0.000 1.181 427 A CA 1.873 53.905 52.037 -0.009 0.000 0.623 427 A CB -0.618 18.371 19.000 -0.019 0.000 0.818 427 A HN 0.471 nan 8.150 nan 0.000 0.443 428 N N -1.169 117.572 118.700 0.069 0.000 2.120 428 N HA -0.153 4.584 4.740 -0.005 0.000 0.188 428 N C 1.616 177.169 175.510 0.072 0.000 1.024 428 N CA 1.637 54.762 53.050 0.126 0.000 0.852 428 N CB -0.422 38.217 38.487 0.254 0.000 1.003 428 N HN 0.560 nan 8.380 nan 0.000 0.424 429 F N 2.153 121.971 119.950 -0.220 0.000 2.091 429 F HA -0.161 4.364 4.527 -0.005 0.000 0.299 429 F C 2.135 177.727 175.800 -0.347 0.000 1.103 429 F CA 1.295 58.944 58.000 -0.586 0.000 1.228 429 F CB -0.314 38.356 39.000 -0.550 0.000 0.984 429 F HN -0.073 nan 8.300 nan 0.000 0.477 430 L N -0.135 121.030 121.223 -0.098 0.000 2.044 430 L HA -0.097 4.240 4.340 -0.005 0.000 0.205 430 L C 2.827 179.544 176.870 -0.254 0.000 1.075 430 L CA 1.091 55.819 54.840 -0.186 0.000 0.747 430 L CB -1.207 40.824 42.059 -0.047 0.000 0.903 430 L HN 0.215 nan 8.230 nan 0.000 0.435 431 A N -0.883 121.840 122.820 -0.161 0.000 1.969 431 A HA -0.186 4.131 4.320 -0.005 0.000 0.218 431 A C 2.282 179.776 177.584 -0.149 0.000 1.169 431 A CA 1.162 53.115 52.037 -0.139 0.000 0.635 431 A CB -0.306 18.644 19.000 -0.082 0.000 0.810 431 A HN 0.377 nan 8.150 nan 0.000 0.445 432 Q N -0.334 119.377 119.800 -0.148 0.000 2.046 432 Q HA -0.139 4.198 4.340 -0.005 0.000 0.200 432 Q C 2.462 178.272 176.000 -0.316 0.000 0.975 432 Q CA 2.271 58.036 55.803 -0.063 0.000 0.836 432 Q CB -0.960 27.926 28.738 0.248 0.000 0.896 432 Q HN 0.871 nan 8.270 nan 0.000 0.428 433 T N -1.602 112.539 114.554 -0.687 0.000 2.821 433 T HA -0.127 4.220 4.350 -0.005 0.000 0.267 433 T C 1.715 176.184 174.700 -0.385 0.000 1.046 433 T CA 1.329 63.014 62.100 -0.693 0.000 1.139 433 T CB -0.096 68.258 68.868 -0.857 0.000 0.871 433 T HN 0.321 nan 8.240 nan 0.000 0.454 434 E N 1.478 121.480 120.200 -0.330 0.000 2.051 434 E HA -0.118 4.229 4.350 -0.005 0.000 0.192 434 E C 2.454 178.944 176.600 -0.182 0.000 0.991 434 E CA 1.145 57.391 56.400 -0.256 0.000 0.799 434 E CB -0.447 29.115 29.700 -0.231 0.000 0.748 434 E HN 0.658 nan 8.360 nan 0.000 0.449 435 A N 0.908 123.649 122.820 -0.132 0.000 1.898 435 A HA -0.112 4.205 4.320 -0.005 0.000 0.216 435 A C 2.205 179.817 177.584 0.048 0.000 1.181 435 A CA 0.900 52.901 52.037 -0.060 0.000 0.620 435 A CB -0.594 18.376 19.000 -0.049 0.000 0.819 435 A HN 0.296 nan 8.150 nan 0.000 0.442 436 L N -1.178 120.063 121.223 0.029 0.000 2.079 436 L HA -0.219 4.118 4.340 -0.005 0.000 0.210 436 L C 2.815 179.668 176.870 -0.028 0.000 1.081 436 L CA 1.924 56.752 54.840 -0.020 0.000 0.752 436 L CB -0.375 41.575 42.059 -0.183 0.000 0.896 436 L HN 0.652 nan 8.230 nan 0.000 0.433 437 M N -0.502 119.049 119.600 -0.081 0.000 2.098 437 M HA -0.176 4.301 4.480 -0.005 0.000 0.262 437 M C 2.223 178.503 176.300 -0.033 0.000 1.072 437 M CA 1.776 57.037 55.300 -0.065 0.000 1.133 437 M CB 0.008 32.525 32.600 -0.139 0.000 1.344 437 M HN -0.035 nan 8.290 nan 0.000 0.414 438 K N 0.471 120.835 120.400 -0.060 0.000 2.116 438 K HA 0.158 4.475 4.320 -0.005 0.000 0.203 438 K C 1.212 177.812 176.600 0.001 0.000 1.052 438 K CA 0.728 56.987 56.287 -0.046 0.000 0.952 438 K CB -0.328 32.120 32.500 -0.088 0.000 0.729 438 K HN 0.658 nan 8.250 nan 0.000 0.446 439 G N 2.136 110.950 108.800 0.024 0.000 2.601 439 G HA2 -0.323 3.634 3.960 -0.005 0.000 0.252 439 G HA3 -0.323 3.634 3.960 -0.005 0.000 0.252 439 G C -0.614 174.284 174.900 -0.004 0.000 1.294 439 G CA 0.064 45.219 45.100 0.091 0.000 0.912 439 G HN 0.285 nan 8.290 nan 0.000 0.574 440 K N -0.517 119.931 120.400 0.079 0.000 2.565 440 K HA 0.589 4.906 4.320 -0.005 0.000 0.249 440 K C -0.037 176.613 176.600 0.084 0.000 0.958 440 K CA -0.855 55.449 56.287 0.027 0.000 0.806 440 K CB 0.944 33.428 32.500 -0.028 0.000 1.194 440 K HN 0.556 nan 8.250 nan 0.000 0.434 441 L N 5.533 126.782 121.223 0.042 0.000 2.436 441 L HA 0.262 4.599 4.340 -0.005 0.000 0.265 441 L C -1.540 175.356 176.870 0.044 0.000 1.168 441 L CA -2.018 52.848 54.840 0.043 0.000 0.815 441 L CB 0.660 42.733 42.059 0.024 0.000 1.109 441 L HN 0.565 nan 8.230 nan 0.000 0.462 442 P HA -0.233 nan 4.420 nan 0.000 0.216 442 P C 1.177 178.492 177.300 0.026 0.000 1.154 442 P CA 1.300 64.421 63.100 0.034 0.000 0.865 442 P CB 0.009 31.724 31.700 0.025 0.000 0.789 443 E N 0.474 120.686 120.200 0.019 0.000 2.153 443 E HA -0.224 4.123 4.350 -0.005 0.000 0.194 443 E C 1.663 178.269 176.600 0.010 0.000 0.988 443 E CA 1.396 57.803 56.400 0.013 0.000 0.811 443 E CB -0.961 28.744 29.700 0.009 0.000 0.746 443 E HN 0.392 nan 8.360 nan 0.000 0.466 444 E N 1.217 121.423 120.200 0.010 0.000 2.028 444 E HA -0.030 4.317 4.350 -0.005 0.000 0.190 444 E C 2.203 178.809 176.600 0.009 0.000 0.984 444 E CA 1.070 57.471 56.400 0.002 0.000 0.800 444 E CB -0.159 29.536 29.700 -0.008 0.000 0.758 444 E HN 0.380 nan 8.360 nan 0.000 0.448 445 A N 1.657 124.493 122.820 0.027 0.000 1.933 445 A HA -0.207 4.110 4.320 -0.005 0.000 0.218 445 A C 2.099 179.702 177.584 0.032 0.000 1.175 445 A CA 1.568 53.629 52.037 0.040 0.000 0.628 445 A CB -0.481 18.563 19.000 0.073 0.000 0.814 445 A HN 0.111 nan 8.150 nan 0.000 0.444 446 R N 0.087 120.602 120.500 0.026 0.000 2.073 446 R HA -0.153 4.184 4.340 -0.005 0.000 0.234 446 R C 2.008 178.317 176.300 0.014 0.000 1.134 446 R CA 1.946 58.058 56.100 0.021 0.000 0.952 446 R CB -0.301 30.010 30.300 0.017 0.000 0.850 446 R HN 0.465 nan 8.270 nan 0.000 0.433 447 K N 0.248 120.653 120.400 0.009 0.000 2.097 447 K HA -0.154 4.163 4.320 -0.005 0.000 0.206 447 K C 2.064 178.666 176.600 0.003 0.000 1.049 447 K CA 1.880 58.170 56.287 0.004 0.000 0.933 447 K CB -0.045 32.455 32.500 -0.000 0.000 0.717 447 K HN 0.419 nan 8.250 nan 0.000 0.442 448 E N 0.851 121.054 120.200 0.004 0.000 2.072 448 E HA -0.144 4.203 4.350 -0.005 0.000 0.191 448 E C 2.059 178.664 176.600 0.008 0.000 0.985 448 E CA 0.836 57.238 56.400 0.003 0.000 0.801 448 E CB -0.054 29.647 29.700 0.002 0.000 0.750 448 E HN 0.212 nan 8.360 nan 0.000 0.452 449 L N 0.632 121.864 121.223 0.015 0.000 2.093 449 L HA -0.211 4.126 4.340 -0.005 0.000 0.208 449 L C 2.672 179.548 176.870 0.010 0.000 1.085 449 L CA 0.934 55.783 54.840 0.016 0.000 0.755 449 L CB -0.189 41.884 42.059 0.023 0.000 0.904 449 L HN 0.117 nan 8.230 nan 0.000 0.435 450 Q N 0.267 120.073 119.800 0.009 0.000 2.079 450 Q HA -0.150 4.187 4.340 -0.005 0.000 0.200 450 Q C 2.207 178.209 176.000 0.003 0.000 0.974 450 Q CA 1.992 57.799 55.803 0.006 0.000 0.840 450 Q CB -0.238 28.503 28.738 0.005 0.000 0.898 450 Q HN 0.422 nan 8.270 nan 0.000 0.430 451 A N 0.031 122.852 122.820 0.001 0.000 1.972 451 A HA 0.018 4.335 4.320 -0.005 0.000 0.219 451 A C 2.125 179.708 177.584 -0.001 0.000 1.169 451 A CA 1.537 53.573 52.037 -0.001 0.000 0.635 451 A CB -0.875 18.122 19.000 -0.004 0.000 0.810 451 A HN 0.475 nan 8.150 nan 0.000 0.446 452 A N -1.634 121.186 122.820 0.001 0.000 2.235 452 A HA 0.390 4.707 4.320 -0.005 0.000 0.208 452 A C 1.756 179.340 177.584 0.001 0.000 1.172 452 A CA 1.210 53.247 52.037 0.001 0.000 0.786 452 A CB -0.987 18.014 19.000 0.003 0.000 0.804 452 A HN 1.893 nan 8.150 nan 0.000 0.479 453 G N -0.554 108.247 108.800 0.001 0.000 2.137 453 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.237 453 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.237 453 G C -0.002 174.899 174.900 0.002 0.000 1.002 453 G CA 0.194 45.295 45.100 0.001 0.000 0.702 453 G HN 0.390 nan 8.290 nan 0.000 0.515 454 K N 1.359 121.761 120.400 0.004 0.000 2.350 454 K HA 0.379 4.696 4.320 -0.005 0.000 0.279 454 K C 1.278 177.881 176.600 0.006 0.000 1.027 454 K CA 0.460 56.751 56.287 0.005 0.000 0.969 454 K CB 1.156 33.662 32.500 0.009 0.000 0.954 454 K HN 0.720 nan 8.250 nan 0.000 0.474 455 S N 2.459 118.162 115.700 0.005 0.000 2.573 455 S HA 0.077 4.544 4.470 -0.005 0.000 0.277 455 S C -1.676 172.928 174.600 0.008 0.000 1.346 455 S CA -0.955 57.248 58.200 0.005 0.000 1.034 455 S CB 0.655 63.858 63.200 0.004 0.000 0.879 455 S HN 0.290 nan 8.310 nan 0.000 0.528 456 P HA -0.134 nan 4.420 nan 0.000 0.217 456 P C 1.061 178.367 177.300 0.011 0.000 1.151 456 P CA 1.464 64.569 63.100 0.009 0.000 0.849 456 P CB 0.005 31.709 31.700 0.007 0.000 0.787 457 E N -0.795 119.411 120.200 0.010 0.000 2.047 457 E HA -0.148 4.199 4.350 -0.005 0.000 0.191 457 E C 1.777 178.386 176.600 0.014 0.000 0.987 457 E CA 1.193 57.600 56.400 0.011 0.000 0.799 457 E CB -0.903 28.802 29.700 0.008 0.000 0.752 457 E HN 0.268 nan 8.360 nan 0.000 0.449 458 D N 0.165 120.572 120.400 0.012 0.000 2.144 458 D HA -0.110 4.527 4.640 -0.005 0.000 0.200 458 D C 2.017 178.330 176.300 0.021 0.000 0.978 458 D CA 0.468 54.476 54.000 0.013 0.000 0.833 458 D CB -0.220 40.584 40.800 0.007 0.000 0.961 458 D HN 0.112 nan 8.370 nan 0.000 0.470 459 L N 0.981 122.215 121.223 0.020 0.000 2.017 459 L HA -0.193 4.144 4.340 -0.005 0.000 0.208 459 L C 2.316 179.205 176.870 0.032 0.000 1.073 459 L CA 1.689 56.544 54.840 0.025 0.000 0.745 459 L CB -0.141 41.930 42.059 0.019 0.000 0.894 459 L HN -0.045 nan 8.230 nan 0.000 0.432 460 E N -0.295 119.921 120.200 0.027 0.000 2.085 460 E HA -0.279 4.069 4.350 -0.005 0.000 0.194 460 E C 2.151 178.776 176.600 0.042 0.000 0.994 460 E CA 1.464 57.881 56.400 0.029 0.000 0.801 460 E CB 0.029 29.742 29.700 0.021 0.000 0.743 460 E HN 0.449 nan 8.360 nan 0.000 0.453 461 K N -0.117 120.312 120.400 0.049 0.000 2.057 461 K HA -0.128 4.189 4.320 -0.005 0.000 0.206 461 K C 2.137 178.819 176.600 0.137 0.000 1.050 461 K CA 0.691 57.023 56.287 0.075 0.000 0.935 461 K CB -0.101 32.429 32.500 0.051 0.000 0.715 461 K HN 0.166 nan 8.250 nan 0.000 0.439 462 L N 1.155 122.440 121.223 0.103 0.000 2.240 462 L HA -0.079 4.258 4.340 -0.005 0.000 0.211 462 L C 2.103 179.067 176.870 0.157 0.000 1.106 462 L CA 0.943 55.861 54.840 0.131 0.000 0.793 462 L CB -0.707 41.386 42.059 0.057 0.000 0.927 462 L HN 0.083 nan 8.230 nan 0.000 0.446 463 L N 1.300 122.580 121.223 0.095 0.000 1.978 463 L HA -0.179 4.158 4.340 -0.005 0.000 0.218 463 L C -0.497 176.403 176.870 0.050 0.000 1.075 463 L CA 2.425 57.305 54.840 0.066 0.000 0.767 463 L CB -1.829 40.255 42.059 0.041 0.000 0.890 463 L HN 0.208 nan 8.230 nan 0.000 0.434 464 P HA -0.198 nan 4.420 nan 0.000 0.219 464 P C 1.219 178.442 177.300 -0.130 0.000 1.146 464 P CA 1.712 64.760 63.100 -0.086 0.000 0.808 464 P CB -0.490 31.112 31.700 -0.164 0.000 0.779 465 H N -0.078 118.980 119.070 -0.020 0.000 2.495 465 H HA 0.055 4.606 4.556 -0.009 0.000 0.287 465 H C 1.490 176.787 175.328 -0.051 0.000 1.033 465 H CA 0.921 56.943 56.048 -0.043 0.000 1.307 465 H CB 0.175 29.921 29.762 -0.025 0.000 1.401 465 H HN 0.172 nan 8.280 nan 0.000 0.555 466 K N 0.869 121.339 120.400 0.116 0.000 2.367 466 K HA 0.157 4.474 4.320 -0.005 0.000 0.194 466 K C 0.440 177.176 176.600 0.227 0.000 1.027 466 K CA 0.003 56.385 56.287 0.158 0.000 1.075 466 K CB 0.863 33.449 32.500 0.143 0.000 0.845 466 K HN -0.028 nan 8.250 nan 0.000 0.529 467 V N 2.291 122.273 119.914 0.113 0.000 2.546 467 V HA 0.215 4.332 4.120 -0.005 0.000 0.284 467 V C -0.292 175.874 176.094 0.120 0.000 1.050 467 V CA -0.387 62.009 62.300 0.160 0.000 0.981 467 V CB 0.460 32.322 31.823 0.065 0.000 0.990 467 V HN -0.054 nan 8.190 nan 0.000 0.474 468 F N 2.320 122.277 119.950 0.012 0.000 2.449 468 F HA 0.423 4.922 4.527 -0.047 0.000 0.342 468 F C 1.169 176.987 175.800 0.030 0.000 1.127 468 F CA -0.851 57.167 58.000 0.030 0.000 0.975 468 F CB 1.613 40.630 39.000 0.029 0.000 1.146 468 F HN 0.535 nan 8.300 nan 0.000 0.444 469 E N 2.052 122.341 120.200 0.149 0.000 2.204 469 E HA 0.101 4.448 4.350 -0.005 0.000 0.194 469 E C 1.591 178.260 176.600 0.114 0.000 0.989 469 E CA 0.925 57.385 56.400 0.101 0.000 0.824 469 E CB -0.032 29.702 29.700 0.057 0.000 0.756 469 E HN 0.947 nan 8.360 nan 0.000 0.477 470 G N 1.102 109.995 108.800 0.156 0.000 2.552 470 G HA2 -0.453 3.504 3.960 -0.005 0.000 0.265 470 G HA3 -0.453 3.504 3.960 -0.005 0.000 0.265 470 G C 0.176 175.119 174.900 0.072 0.000 1.234 470 G CA 0.028 45.199 45.100 0.118 0.000 0.944 470 G HN 0.359 nan 8.290 nan 0.000 0.568 471 N N -1.303 117.429 118.700 0.053 0.000 2.714 471 N HA -0.181 4.556 4.740 -0.005 0.000 0.250 471 N C 0.235 175.758 175.510 0.021 0.000 1.117 471 N CA 1.861 54.942 53.050 0.051 0.000 0.719 471 N CB -0.568 37.959 38.487 0.067 0.000 1.081 471 N HN 0.832 nan 8.380 nan 0.000 0.557 472 R N 0.710 121.207 120.500 -0.005 0.000 2.198 472 R HA 0.380 4.717 4.340 -0.005 0.000 0.339 472 R C -2.160 174.098 176.300 -0.070 0.000 1.020 472 R CA -1.451 54.615 56.100 -0.056 0.000 0.864 472 R CB 1.055 31.311 30.300 -0.073 0.000 1.105 472 R HN 0.162 nan 8.270 nan 0.000 0.463 473 P HA 0.145 nan 4.420 nan 0.000 0.284 473 P C -0.885 176.389 177.300 -0.043 0.000 1.253 473 P CA -0.367 62.716 63.100 -0.027 0.000 0.800 473 P CB 1.691 33.396 31.700 0.008 0.000 0.961 474 T N -0.834 113.735 114.554 0.025 0.000 2.883 474 T HA 0.481 4.828 4.350 -0.005 0.000 0.301 474 T C -0.530 174.262 174.700 0.154 0.000 1.158 474 T CA -0.966 61.165 62.100 0.052 0.000 1.007 474 T CB 0.994 69.797 68.868 -0.107 0.000 1.186 474 T HN 0.280 nan 8.240 nan 0.000 0.499 475 N N 0.146 118.982 118.700 0.227 0.000 2.443 475 N HA 0.607 5.344 4.740 -0.005 0.000 0.295 475 N C -1.011 174.655 175.510 0.260 0.000 1.076 475 N CA -0.820 52.399 53.050 0.281 0.000 0.919 475 N CB 1.569 40.263 38.487 0.344 0.000 1.176 475 N HN 0.521 nan 8.380 nan 0.000 0.487 476 S N 1.551 117.405 115.700 0.256 0.000 2.498 476 S HA 0.467 4.934 4.470 -0.005 0.000 0.317 476 S C -0.553 174.292 174.600 0.408 0.000 1.090 476 S CA -0.533 57.855 58.200 0.313 0.000 1.089 476 S CB 0.333 63.644 63.200 0.185 0.000 0.997 476 S HN 0.350 nan 8.310 nan 0.000 0.470 477 I N 3.811 124.673 120.570 0.487 0.000 2.354 477 I HA 0.433 4.600 4.170 -0.005 0.000 0.286 477 I C -0.834 175.512 176.117 0.382 0.000 1.007 477 I CA -0.626 60.937 61.300 0.440 0.000 1.167 477 I CB 1.375 39.648 38.000 0.455 0.000 1.320 477 I HN 0.234 nan 8.210 nan 0.000 0.458 478 V N 7.119 127.188 119.914 0.259 0.000 2.604 478 V HA 0.586 4.703 4.120 -0.005 0.000 0.305 478 V C -0.563 175.575 176.094 0.073 0.000 1.043 478 V CA -0.702 61.557 62.300 -0.068 0.000 0.888 478 V CB 1.580 33.371 31.823 -0.053 0.000 0.995 478 V HN 0.541 nan 8.190 nan 0.000 0.429 479 F N -0.098 119.877 119.950 0.042 0.000 2.613 479 F HA 0.604 5.128 4.527 -0.004 0.000 0.310 479 F C 1.125 176.956 175.800 0.050 0.000 1.085 479 F CA -0.851 57.185 58.000 0.060 0.000 0.945 479 F CB 1.133 40.168 39.000 0.060 0.000 1.298 479 F HN 0.298 nan 8.300 nan 0.000 0.455 480 T N -0.554 114.140 114.554 0.233 0.000 2.635 480 T HA -0.154 4.193 4.350 -0.005 0.000 0.267 480 T C 0.284 175.060 174.700 0.127 0.000 1.040 480 T CA 1.855 64.034 62.100 0.132 0.000 1.156 480 T CB -0.197 68.751 68.868 0.134 0.000 0.863 480 T HN 0.617 nan 8.240 nan 0.000 0.430 481 K N -0.414 120.123 120.400 0.229 0.000 2.578 481 K HA 0.401 4.718 4.320 -0.005 0.000 0.269 481 K C -2.105 174.690 176.600 0.326 0.000 0.941 481 K CA -0.767 55.649 56.287 0.214 0.000 0.847 481 K CB 1.433 34.015 32.500 0.137 0.000 1.397 481 K HN -0.076 nan 8.250 nan 0.000 0.422 482 L N 4.054 125.470 121.223 0.322 0.000 2.387 482 L HA 0.235 4.572 4.340 -0.005 0.000 0.267 482 L C -0.272 176.702 176.870 0.173 0.000 1.197 482 L CA 0.348 55.345 54.840 0.262 0.000 1.070 482 L CB -0.182 42.059 42.059 0.304 0.000 1.349 482 L HN 0.687 nan 8.230 nan 0.000 0.422 483 T N 0.778 115.388 114.554 0.093 0.000 2.881 483 T HA 0.457 4.804 4.350 -0.005 0.000 0.278 483 T C -1.744 172.833 174.700 -0.204 0.000 0.982 483 T CA -1.754 60.295 62.100 -0.085 0.000 0.989 483 T CB 1.014 69.869 68.868 -0.022 0.000 1.058 483 T HN 0.185 nan 8.240 nan 0.000 0.529 484 P HA -0.062 nan 4.420 nan 0.000 0.216 484 P C 1.232 178.481 177.300 -0.085 0.000 1.153 484 P CA 0.863 63.803 63.100 -0.267 0.000 0.858 484 P CB -0.132 31.377 31.700 -0.319 0.000 0.789 485 F N -0.042 119.804 119.950 -0.173 0.000 2.075 485 F HA -0.199 4.325 4.527 -0.005 0.000 0.297 485 F C 2.011 177.761 175.800 -0.083 0.000 1.113 485 F CA 1.469 59.398 58.000 -0.118 0.000 1.218 485 F CB -0.527 38.376 39.000 -0.160 0.000 0.984 485 F HN -0.250 nan 8.300 nan 0.000 0.472 486 I N 0.208 120.890 120.570 0.186 0.000 2.226 486 I HA -0.237 3.930 4.170 -0.005 0.000 0.245 486 I C 2.423 178.468 176.117 -0.120 0.000 1.100 486 I CA 1.108 62.435 61.300 0.045 0.000 1.374 486 I CB -1.433 36.609 38.000 0.070 0.000 1.057 486 I HN 0.301 nan 8.210 nan 0.000 0.413 487 L N 1.516 122.679 121.223 -0.100 0.000 2.042 487 L HA -0.091 4.247 4.340 -0.005 0.000 0.210 487 L C 2.418 179.300 176.870 0.020 0.000 1.076 487 L CA 2.266 57.059 54.840 -0.078 0.000 0.749 487 L CB -1.245 40.777 42.059 -0.061 0.000 0.893 487 L HN 0.206 nan 8.230 nan 0.000 0.432 488 G N -1.030 107.775 108.800 0.007 0.000 2.446 488 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.217 488 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.217 488 G C 1.607 176.563 174.900 0.093 0.000 1.168 488 G CA 0.938 46.132 45.100 0.157 0.000 0.771 488 G HN 0.662 nan 8.290 nan 0.000 0.551 489 A N 0.468 123.228 122.820 -0.099 0.000 1.902 489 A HA 0.095 4.412 4.320 -0.005 0.000 0.217 489 A C 2.461 180.081 177.584 0.060 0.000 1.181 489 A CA 1.351 53.358 52.037 -0.049 0.000 0.623 489 A CB -0.392 18.535 19.000 -0.123 0.000 0.818 489 A HN 0.363 nan 8.150 nan 0.000 0.443 490 L N -0.678 120.575 121.223 0.050 0.000 2.056 490 L HA -0.160 4.177 4.340 -0.005 0.000 0.207 490 L C 2.469 179.586 176.870 0.411 0.000 1.078 490 L CA 1.209 56.138 54.840 0.148 0.000 0.749 490 L CB -0.531 41.538 42.059 0.017 0.000 0.901 490 L HN 0.368 nan 8.230 nan 0.000 0.433 491 I N 0.003 120.861 120.570 0.481 0.000 2.179 491 I HA -0.285 3.882 4.170 -0.005 0.000 0.242 491 I C 2.819 179.279 176.117 0.571 0.000 1.088 491 I CA 1.247 62.954 61.300 0.679 0.000 1.357 491 I CB -0.533 37.789 38.000 0.537 0.000 1.051 491 I HN 0.188 nan 8.210 nan 0.000 0.409 492 A N 0.439 123.456 122.820 0.329 0.000 1.933 492 A HA -0.266 4.051 4.320 -0.005 0.000 0.218 492 A C 2.418 179.973 177.584 -0.048 0.000 1.175 492 A CA 1.870 53.926 52.037 0.032 0.000 0.628 492 A CB -0.677 18.261 19.000 -0.103 0.000 0.814 492 A HN 0.470 nan 8.150 nan 0.000 0.444 493 M N -1.834 117.802 119.600 0.061 0.000 2.080 493 M HA -0.202 4.275 4.480 -0.005 0.000 0.260 493 M C 2.007 178.233 176.300 -0.123 0.000 1.068 493 M CA 1.954 57.237 55.300 -0.029 0.000 1.109 493 M CB -0.267 32.287 32.600 -0.076 0.000 1.342 493 M HN 0.527 nan 8.290 nan 0.000 0.405 494 Y N 0.538 120.817 120.300 -0.034 0.000 2.242 494 Y HA -0.180 4.366 4.550 -0.005 0.000 0.291 494 Y C 2.267 178.151 175.900 -0.027 0.000 1.137 494 Y CA 1.582 59.553 58.100 -0.214 0.000 1.181 494 Y CB -0.234 37.688 38.460 -0.896 0.000 0.989 494 Y HN 0.350 nan 8.280 nan 0.000 0.527 495 E N -0.631 119.742 120.200 0.289 0.000 2.070 495 E HA -0.253 4.094 4.350 -0.005 0.000 0.197 495 E C 1.800 178.512 176.600 0.187 0.000 1.004 495 E CA 1.562 58.154 56.400 0.321 0.000 0.805 495 E CB -0.216 29.629 29.700 0.241 0.000 0.744 495 E HN 0.587 nan 8.360 nan 0.000 0.451 496 H N 0.343 119.441 119.070 0.047 0.000 2.462 496 H HA -0.004 4.549 4.556 -0.005 0.000 0.292 496 H C 1.979 177.199 175.328 -0.181 0.000 1.049 496 H CA 0.915 56.801 56.048 -0.270 0.000 1.334 496 H CB -0.097 29.070 29.762 -0.990 0.000 1.404 496 H HN 0.114 nan 8.280 nan 0.000 0.544 497 K N 1.153 121.544 120.400 -0.015 0.000 2.032 497 K HA -0.135 4.182 4.320 -0.005 0.000 0.209 497 K C 2.084 178.717 176.600 0.055 0.000 1.048 497 K CA 1.411 57.690 56.287 -0.013 0.000 0.927 497 K CB -0.188 32.279 32.500 -0.054 0.000 0.712 497 K HN 0.141 nan 8.250 nan 0.000 0.441 498 I N 0.590 121.243 120.570 0.139 0.000 2.226 498 I HA -0.259 3.909 4.170 -0.005 0.000 0.245 498 I C 2.301 178.519 176.117 0.167 0.000 1.100 498 I CA 1.129 62.526 61.300 0.161 0.000 1.374 498 I CB -0.295 37.851 38.000 0.243 0.000 1.057 498 I HN 0.204 nan 8.210 nan 0.000 0.413 499 F N 1.177 121.215 119.950 0.147 0.000 2.102 499 F HA -0.222 4.302 4.527 -0.005 0.000 0.298 499 F C 2.341 178.221 175.800 0.134 0.000 1.105 499 F CA 1.740 59.868 58.000 0.213 0.000 1.239 499 F CB -0.461 38.783 39.000 0.407 0.000 0.991 499 F HN -0.226 nan 8.300 nan 0.000 0.474 500 V N 0.806 120.785 119.914 0.109 0.000 2.287 500 V HA -0.346 3.771 4.120 -0.005 0.000 0.248 500 V C 2.378 178.312 176.094 -0.266 0.000 1.053 500 V CA 2.372 64.641 62.300 -0.052 0.000 1.027 500 V CB -0.967 30.907 31.823 0.085 0.000 0.646 500 V HN 0.436 nan 8.190 nan 0.000 0.447 501 Q N 0.011 119.624 119.800 -0.312 0.000 2.096 501 Q HA -0.167 4.171 4.340 -0.005 0.000 0.204 501 Q C 2.416 178.013 176.000 -0.672 0.000 0.982 501 Q CA 1.771 57.158 55.803 -0.693 0.000 0.850 501 Q CB -0.623 27.671 28.738 -0.741 0.000 0.901 501 Q HN 0.730 nan 8.270 nan 0.000 0.422 502 G N 1.265 109.911 108.800 -0.256 0.000 2.440 502 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.218 502 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.218 502 G C 1.381 176.228 174.900 -0.087 0.000 1.154 502 G CA 0.649 45.730 45.100 -0.032 0.000 0.767 502 G HN 0.162 nan 8.290 nan 0.000 0.552 503 I N 0.944 121.347 120.570 -0.279 0.000 2.226 503 I HA -0.119 4.048 4.170 -0.005 0.000 0.245 503 I C 2.885 178.917 176.117 -0.142 0.000 1.100 503 I CA 1.081 62.246 61.300 -0.224 0.000 1.374 503 I CB -1.028 36.749 38.000 -0.371 0.000 1.057 503 I HN 0.243 nan 8.210 nan 0.000 0.413 504 M N -1.341 118.114 119.600 -0.243 0.000 2.213 504 M HA -0.215 4.263 4.480 -0.005 0.000 0.263 504 M C 1.936 178.142 176.300 -0.157 0.000 1.062 504 M CA 1.561 56.711 55.300 -0.251 0.000 1.105 504 M CB -0.360 32.011 32.600 -0.382 0.000 1.385 504 M HN 0.271 nan 8.290 nan 0.000 0.417 505 W N 0.209 121.483 121.300 -0.043 0.000 2.905 505 W HA 0.012 4.668 4.660 -0.006 0.000 0.251 505 W C 0.425 176.990 176.519 0.076 0.000 1.305 505 W CA 0.494 57.860 57.345 0.034 0.000 1.465 505 W CB -0.845 28.689 29.460 0.124 0.000 1.122 505 W HN 0.357 nan 8.180 nan 0.000 0.659 506 D N -0.115 120.410 120.400 0.210 0.000 2.907 506 D HA -0.201 4.436 4.640 -0.005 0.000 0.226 506 D C -0.017 176.419 176.300 0.226 0.000 1.141 506 D CA 0.920 55.019 54.000 0.166 0.000 0.779 506 D CB -1.366 39.507 40.800 0.121 0.000 1.095 506 D HN 0.246 nan 8.370 nan 0.000 0.430 507 I N -4.064 116.661 120.570 0.258 0.000 3.076 507 I HA 0.538 4.705 4.170 -0.005 0.000 0.313 507 I C 0.466 176.717 176.117 0.224 0.000 1.053 507 I CA -1.060 60.388 61.300 0.246 0.000 1.048 507 I CB 1.223 39.350 38.000 0.211 0.000 1.264 507 I HN -0.160 nan 8.210 nan 0.000 0.498 508 N N 1.652 120.428 118.700 0.127 0.000 2.462 508 N HA 0.230 4.967 4.740 -0.005 0.000 0.242 508 N C 0.132 175.591 175.510 -0.086 0.000 1.010 508 N CA -0.049 52.965 53.050 -0.061 0.000 0.939 508 N CB 0.979 39.283 38.487 -0.306 0.000 1.127 508 N HN 0.649 nan 8.380 nan 0.000 0.509 509 S N 2.458 118.003 115.700 -0.259 0.000 2.555 509 S HA 0.065 4.533 4.470 -0.005 0.000 0.230 509 S C 0.554 174.760 174.600 -0.657 0.000 0.978 509 S CA 0.533 58.394 58.200 -0.566 0.000 0.934 509 S CB -0.187 62.445 63.200 -0.947 0.000 0.766 509 S HN 0.619 nan 8.310 nan 0.000 0.533 510 F N 0.828 120.839 119.950 0.101 0.000 2.746 510 F HA 0.261 4.785 4.527 -0.005 0.000 0.320 510 F C 0.555 176.370 175.800 0.025 0.000 1.097 510 F CA -0.881 57.185 58.000 0.110 0.000 1.195 510 F CB 0.380 39.441 39.000 0.102 0.000 1.056 510 F HN 0.082 nan 8.300 nan 0.000 0.562 511 D N -0.122 120.307 120.400 0.049 0.000 2.487 511 D HA 0.320 4.957 4.640 -0.005 0.000 0.262 511 D C -0.143 176.060 176.300 -0.161 0.000 1.130 511 D CA -0.578 53.342 54.000 -0.132 0.000 1.038 511 D CB 0.615 41.295 40.800 -0.200 0.000 1.142 511 D HN 0.049 nan 8.370 nan 0.000 0.575 512 Q N -0.609 118.981 119.800 -0.350 0.000 3.576 512 Q HA 0.118 4.455 4.340 -0.005 0.000 0.249 512 Q C -0.776 175.112 176.000 -0.187 0.000 0.771 512 Q CA -0.536 55.156 55.803 -0.185 0.000 0.897 512 Q CB -1.240 27.427 28.738 -0.118 0.000 1.551 512 Q HN 0.751 nan 8.270 nan 0.000 0.388 513 W N 0.904 122.234 121.300 0.050 0.000 2.525 513 W HA 0.108 4.765 4.660 -0.005 0.000 0.259 513 W C 1.910 178.459 176.519 0.050 0.000 1.253 513 W CA 0.944 58.319 57.345 0.051 0.000 1.262 513 W CB 0.305 29.798 29.460 0.055 0.000 1.122 513 W HN 0.622 nan 8.180 nan 0.000 0.607 514 G N 0.296 109.229 108.800 0.222 0.000 2.679 514 G HA2 -0.134 3.824 3.960 -0.005 0.000 0.212 514 G HA3 -0.134 3.824 3.960 -0.005 0.000 0.212 514 G C 1.312 176.268 174.900 0.093 0.000 1.137 514 G CA 1.081 46.270 45.100 0.149 0.000 0.787 514 G HN 0.289 nan 8.290 nan 0.000 0.534 515 V N -2.943 117.018 119.914 0.078 0.000 3.406 515 V HA 0.222 4.339 4.120 -0.005 0.000 0.263 515 V C 1.905 178.039 176.094 0.067 0.000 1.172 515 V CA 1.260 63.588 62.300 0.047 0.000 1.140 515 V CB 0.103 31.933 31.823 0.011 0.000 0.784 515 V HN 0.326 nan 8.190 nan 0.000 0.467 516 E N 0.274 120.544 120.200 0.116 0.000 2.047 516 E HA -0.180 4.167 4.350 -0.005 0.000 0.191 516 E C 2.045 178.699 176.600 0.090 0.000 0.987 516 E CA 1.601 58.076 56.400 0.126 0.000 0.799 516 E CB -0.114 29.709 29.700 0.205 0.000 0.752 516 E HN 0.565 nan 8.360 nan 0.000 0.449 517 L N 0.402 121.674 121.223 0.083 0.000 2.017 517 L HA -0.074 4.263 4.340 -0.005 0.000 0.208 517 L C 2.182 179.079 176.870 0.045 0.000 1.073 517 L CA 2.290 57.166 54.840 0.060 0.000 0.745 517 L CB -0.918 41.172 42.059 0.052 0.000 0.894 517 L HN 0.128 nan 8.230 nan 0.000 0.432 518 G N -0.984 107.838 108.800 0.037 0.000 2.422 518 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.218 518 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.218 518 G C 1.701 176.616 174.900 0.025 0.000 1.146 518 G CA 0.851 45.965 45.100 0.023 0.000 0.769 518 G HN 0.409 nan 8.290 nan 0.000 0.547 519 K N -0.072 120.348 120.400 0.033 0.000 2.025 519 K HA -0.061 4.256 4.320 -0.005 0.000 0.207 519 K C 2.743 179.366 176.600 0.037 0.000 1.049 519 K CA 1.219 57.525 56.287 0.032 0.000 0.933 519 K CB -0.189 32.333 32.500 0.037 0.000 0.714 519 K HN 0.339 nan 8.250 nan 0.000 0.438 520 Q N 0.651 120.479 119.800 0.045 0.000 2.061 520 Q HA -0.137 4.200 4.340 -0.005 0.000 0.204 520 Q C 2.157 178.186 176.000 0.048 0.000 0.984 520 Q CA 1.357 57.188 55.803 0.048 0.000 0.846 520 Q CB -0.118 28.651 28.738 0.052 0.000 0.902 520 Q HN 0.305 nan 8.270 nan 0.000 0.421 521 L N -0.229 121.023 121.223 0.048 0.000 2.217 521 L HA -0.092 4.245 4.340 -0.005 0.000 0.211 521 L C 2.403 179.300 176.870 0.045 0.000 1.107 521 L CA 0.618 55.492 54.840 0.057 0.000 0.783 521 L CB -0.533 41.555 42.059 0.048 0.000 0.919 521 L HN 0.209 nan 8.230 nan 0.000 0.442 522 A N -0.171 122.666 122.820 0.028 0.000 1.897 522 A HA -0.141 4.177 4.320 -0.005 0.000 0.215 522 A C 2.261 179.862 177.584 0.027 0.000 1.181 522 A CA 1.142 53.190 52.037 0.018 0.000 0.620 522 A CB -0.200 18.807 19.000 0.011 0.000 0.821 522 A HN 0.111 nan 8.150 nan 0.000 0.443 523 K N 0.521 120.941 120.400 0.033 0.000 2.147 523 K HA -0.070 4.247 4.320 -0.005 0.000 0.205 523 K C 1.799 178.425 176.600 0.044 0.000 1.049 523 K CA 1.345 57.652 56.287 0.034 0.000 0.936 523 K CB -0.298 32.222 32.500 0.033 0.000 0.722 523 K HN 0.533 nan 8.250 nan 0.000 0.446 524 K N 0.115 120.551 120.400 0.061 0.000 2.103 524 K HA 0.038 4.355 4.320 -0.005 0.000 0.204 524 K C 2.208 178.873 176.600 0.108 0.000 1.052 524 K CA 0.861 57.198 56.287 0.084 0.000 0.945 524 K CB -0.041 32.526 32.500 0.111 0.000 0.722 524 K HN 0.095 nan 8.250 nan 0.000 0.443 525 I N 0.823 121.450 120.570 0.094 0.000 2.500 525 I HA -0.182 3.986 4.170 -0.005 0.000 0.252 525 I C 2.425 178.570 176.117 0.046 0.000 1.142 525 I CA 0.740 62.083 61.300 0.070 0.000 1.451 525 I CB -0.119 37.865 38.000 -0.026 0.000 1.093 525 I HN 0.230 nan 8.210 nan 0.000 0.430 526 E N 1.581 121.802 120.200 0.034 0.000 2.048 526 E HA -0.246 4.101 4.350 -0.005 0.000 0.202 526 E C -0.591 176.025 176.600 0.027 0.000 1.021 526 E CA 2.031 58.445 56.400 0.024 0.000 0.825 526 E CB -0.790 28.922 29.700 0.021 0.000 0.756 526 E HN 0.335 nan 8.360 nan 0.000 0.454 527 P HA -0.120 nan 4.420 nan 0.000 0.223 527 P C 0.463 177.783 177.300 0.032 0.000 1.151 527 P CA 1.224 64.341 63.100 0.028 0.000 0.787 527 P CB -0.064 31.652 31.700 0.027 0.000 0.788 528 E N -0.152 120.076 120.200 0.047 0.000 2.274 528 E HA -0.027 4.320 4.350 -0.005 0.000 0.194 528 E C 2.020 178.645 176.600 0.042 0.000 0.996 528 E CA 0.470 56.903 56.400 0.056 0.000 0.840 528 E CB -0.405 29.356 29.700 0.102 0.000 0.772 528 E HN 0.311 nan 8.360 nan 0.000 0.491 529 L N 0.857 122.098 121.223 0.031 0.000 2.217 529 L HA -0.034 4.303 4.340 -0.005 0.000 0.211 529 L C 1.131 178.010 176.870 0.015 0.000 1.107 529 L CA 0.305 55.157 54.840 0.021 0.000 0.783 529 L CB -0.148 41.920 42.059 0.014 0.000 0.919 529 L HN 0.031 nan 8.230 nan 0.000 0.442 530 E N 0.179 120.388 120.200 0.015 0.000 2.414 530 E HA 0.339 4.686 4.350 -0.005 0.000 0.263 530 E C 0.542 177.148 176.600 0.009 0.000 1.000 530 E CA 0.951 57.357 56.400 0.010 0.000 0.914 530 E CB 0.422 30.128 29.700 0.010 0.000 0.948 530 E HN 0.245 nan 8.360 nan 0.000 0.444 531 G N 2.290 111.093 108.800 0.005 0.000 2.828 531 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.463 531 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.463 531 G C 0.473 175.375 174.900 0.003 0.000 1.394 531 G CA -0.082 45.020 45.100 0.003 0.000 0.862 531 G HN 0.861 nan 8.290 nan 0.000 0.540 532 S N -1.336 114.364 115.700 0.002 0.000 2.556 532 S HA 0.436 4.903 4.470 -0.005 0.000 0.216 532 S C 1.327 175.930 174.600 0.005 0.000 0.970 532 S CA 1.021 59.221 58.200 0.000 0.000 0.912 532 S CB -0.033 63.165 63.200 -0.004 0.000 0.790 532 S HN 2.284 nan 8.310 nan 0.000 0.504 533 S N 1.896 117.601 115.700 0.008 0.000 2.549 533 S HA 0.618 5.085 4.470 -0.005 0.000 0.283 533 S C 0.417 175.028 174.600 0.018 0.000 1.320 533 S CA -0.385 57.822 58.200 0.012 0.000 1.058 533 S CB 0.552 63.759 63.200 0.011 0.000 0.882 533 S HN 0.708 nan 8.310 nan 0.000 0.498 534 A N 3.299 126.130 122.820 0.019 0.000 2.531 534 A HA 0.459 4.776 4.320 -0.005 0.000 0.236 534 A C 0.066 177.670 177.584 0.034 0.000 1.062 534 A CA -0.518 51.535 52.037 0.026 0.000 0.760 534 A CB -0.133 18.881 19.000 0.023 0.000 0.995 534 A HN 1.018 nan 8.150 nan 0.000 0.501 535 V N 2.881 122.825 119.914 0.051 0.000 2.370 535 V HA 0.435 4.552 4.120 -0.005 0.000 0.283 535 V C 1.042 177.183 176.094 0.080 0.000 1.023 535 V CA 0.504 62.849 62.300 0.074 0.000 0.857 535 V CB 1.204 33.095 31.823 0.114 0.000 0.985 535 V HN 1.138 nan 8.190 nan 0.000 0.443 536 T N -1.479 113.106 114.554 0.051 0.000 3.111 536 T HA 0.008 4.355 4.350 -0.005 0.000 0.284 536 T C 1.367 176.064 174.700 -0.004 0.000 0.983 536 T CA 0.448 62.568 62.100 0.033 0.000 0.900 536 T CB 0.228 69.105 68.868 0.015 0.000 1.132 536 T HN 0.626 nan 8.240 nan 0.000 0.531 537 S N 0.602 116.264 115.700 -0.064 0.000 2.562 537 S HA 0.118 4.585 4.470 -0.005 0.000 0.221 537 S C 0.624 174.982 174.600 -0.403 0.000 0.975 537 S CA -0.347 57.704 58.200 -0.248 0.000 0.918 537 S CB -0.541 62.448 63.200 -0.351 0.000 0.772 537 S HN 0.690 nan 8.310 nan 0.000 0.531 538 H N 1.379 120.454 119.070 0.008 0.000 2.960 538 H HA 0.383 4.936 4.556 -0.005 0.000 0.302 538 H C -0.618 174.713 175.328 0.005 0.000 1.515 538 H CA -0.554 55.498 56.048 0.006 0.000 1.431 538 H CB 0.163 29.930 29.762 0.007 0.000 1.890 538 H HN 0.387 nan 8.280 nan 0.000 0.762 539 D N -0.671 119.820 120.400 0.152 0.000 2.362 539 D HA -0.063 4.574 4.640 -0.005 0.000 0.238 539 D C 1.228 177.569 176.300 0.070 0.000 1.212 539 D CA 0.234 54.281 54.000 0.077 0.000 0.902 539 D CB 0.684 41.516 40.800 0.053 0.000 1.180 539 D HN 0.462 nan 8.370 nan 0.000 0.445 540 S N 0.172 115.896 115.700 0.040 0.000 2.419 540 S HA -0.247 4.220 4.470 -0.005 0.000 0.233 540 S C 1.927 176.541 174.600 0.023 0.000 1.016 540 S CA 0.940 59.159 58.200 0.032 0.000 0.974 540 S CB -0.641 62.571 63.200 0.020 0.000 0.786 540 S HN 0.517 nan 8.310 nan 0.000 0.492 541 S N 1.623 117.330 115.700 0.012 0.000 2.338 541 S HA -0.119 4.348 4.470 -0.005 0.000 0.218 541 S C 2.006 176.601 174.600 -0.009 0.000 1.032 541 S CA 1.917 60.114 58.200 -0.006 0.000 0.999 541 S CB -1.327 61.863 63.200 -0.016 0.000 0.905 541 S HN 0.690 nan 8.310 nan 0.000 0.439 542 T N 3.006 117.553 114.554 -0.012 0.000 2.665 542 T HA -0.106 4.241 4.350 -0.005 0.000 0.268 542 T C 1.739 176.423 174.700 -0.025 0.000 1.035 542 T CA 1.676 63.742 62.100 -0.057 0.000 1.151 542 T CB -0.699 68.096 68.868 -0.123 0.000 0.862 542 T HN 0.421 nan 8.240 nan 0.000 0.438 543 N N 1.022 119.749 118.700 0.045 0.000 2.120 543 N HA -0.046 4.691 4.740 -0.005 0.000 0.188 543 N C 2.185 177.727 175.510 0.053 0.000 1.024 543 N CA 1.384 54.477 53.050 0.072 0.000 0.852 543 N CB -0.938 37.601 38.487 0.086 0.000 1.003 543 N HN 0.515 nan 8.380 nan 0.000 0.424 544 G N 1.051 109.874 108.800 0.040 0.000 2.408 544 G HA2 -0.127 3.830 3.960 -0.005 0.000 0.217 544 G HA3 -0.127 3.830 3.960 -0.005 0.000 0.217 544 G C 1.691 176.631 174.900 0.066 0.000 1.150 544 G CA 0.323 45.450 45.100 0.045 0.000 0.776 544 G HN 0.220 nan 8.290 nan 0.000 0.542 545 L N 0.002 121.247 121.223 0.037 0.000 2.056 545 L HA 0.030 4.367 4.340 -0.005 0.000 0.207 545 L C 2.819 179.754 176.870 0.108 0.000 1.078 545 L CA 0.618 55.493 54.840 0.058 0.000 0.749 545 L CB -0.355 41.706 42.059 0.002 0.000 0.901 545 L HN 0.161 nan 8.230 nan 0.000 0.433 546 I N -0.672 119.932 120.570 0.057 0.000 2.163 546 I HA -0.309 3.859 4.170 -0.005 0.000 0.243 546 I C 2.651 178.811 176.117 0.072 0.000 1.085 546 I CA 1.239 62.570 61.300 0.052 0.000 1.347 546 I CB -0.252 37.765 38.000 0.029 0.000 1.044 546 I HN 0.182 nan 8.210 nan 0.000 0.408 547 S N 0.579 116.329 115.700 0.084 0.000 2.359 547 S HA -0.233 4.234 4.470 -0.005 0.000 0.224 547 S C 1.890 176.551 174.600 0.102 0.000 1.035 547 S CA 1.582 59.831 58.200 0.081 0.000 1.018 547 S CB -0.527 62.722 63.200 0.081 0.000 0.876 547 S HN 0.410 nan 8.310 nan 0.000 0.448 548 F N 1.987 121.936 119.950 -0.002 0.000 2.095 548 F HA -0.112 4.412 4.527 -0.005 0.000 0.298 548 F C 1.878 177.675 175.800 -0.004 0.000 1.104 548 F CA 1.152 59.150 58.000 -0.004 0.000 1.232 548 F CB -0.398 38.599 39.000 -0.006 0.000 0.987 548 F HN 0.116 nan 8.300 nan 0.000 0.475 549 I N 0.328 120.941 120.570 0.073 0.000 2.163 549 I HA -0.346 3.821 4.170 -0.005 0.000 0.243 549 I C 2.387 178.454 176.117 -0.083 0.000 1.085 549 I CA 1.621 62.910 61.300 -0.018 0.000 1.347 549 I CB -0.494 37.535 38.000 0.048 0.000 1.044 549 I HN 0.074 nan 8.210 nan 0.000 0.408 550 K N 0.053 120.427 120.400 -0.043 0.000 2.097 550 K HA -0.234 4.083 4.320 -0.005 0.000 0.206 550 K C 2.164 178.715 176.600 -0.082 0.000 1.049 550 K CA 1.221 57.481 56.287 -0.045 0.000 0.933 550 K CB -0.234 32.257 32.500 -0.014 0.000 0.717 550 K HN 0.400 nan 8.250 nan 0.000 0.442 551 Q N 0.417 120.147 119.800 -0.117 0.000 2.172 551 Q HA -0.135 4.202 4.340 -0.005 0.000 0.200 551 Q C 1.718 177.592 176.000 -0.211 0.000 0.964 551 Q CA 1.136 56.853 55.803 -0.143 0.000 0.855 551 Q CB 0.372 29.032 28.738 -0.130 0.000 0.918 551 Q HN 0.263 nan 8.270 nan 0.000 0.444 552 Q N -0.245 119.355 119.800 -0.334 0.000 2.384 552 Q HA -0.021 4.316 4.340 -0.005 0.000 0.207 552 Q C 1.708 177.589 176.000 -0.199 0.000 0.904 552 Q CA 0.444 56.034 55.803 -0.354 0.000 0.933 552 Q CB 0.258 28.596 28.738 -0.667 0.000 1.077 552 Q HN 0.473 nan 8.270 nan 0.000 0.522 553 R N 0.080 120.492 120.500 -0.146 0.000 2.280 553 R HA -0.014 4.323 4.340 -0.005 0.000 0.207 553 R C 0.349 176.612 176.300 -0.062 0.000 1.043 553 R CA 1.215 57.264 56.100 -0.086 0.000 1.006 553 R CB 0.133 30.397 30.300 -0.061 0.000 0.885 553 R HN -0.040 nan 8.270 nan 0.000 0.467 554 D N 0.658 121.019 120.400 -0.065 0.000 2.398 554 D HA 0.036 4.673 4.640 -0.005 0.000 0.210 554 D C -0.208 176.065 176.300 -0.045 0.000 1.094 554 D CA 0.258 54.230 54.000 -0.046 0.000 0.839 554 D CB 0.619 41.395 40.800 -0.040 0.000 0.963 554 D HN 0.096 nan 8.370 nan 0.000 0.506 555 T N 1.754 116.273 114.554 -0.059 0.000 2.853 555 T HA 0.102 4.449 4.350 -0.005 0.000 0.298 555 T C 0.476 175.156 174.700 -0.034 0.000 0.978 555 T CA 0.104 62.174 62.100 -0.050 0.000 1.152 555 T CB 0.981 69.808 68.868 -0.068 0.000 0.914 555 T HN -0.146 nan 8.240 nan 0.000 0.539 556 K N 3.462 123.848 120.400 -0.024 0.000 2.248 556 K HA 0.468 4.785 4.320 -0.005 0.000 0.281 556 K C -0.156 176.437 176.600 -0.012 0.000 1.054 556 K CA -0.264 56.014 56.287 -0.016 0.000 0.903 556 K CB 0.679 33.171 32.500 -0.012 0.000 1.077 556 K HN 0.447 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 4.337 4.340 -0.005 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