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 2cxr_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 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.633 32.600 0.056 0.000 1.302 2 A N 0.300 123.167 122.820 0.079 0.000 2.437 2 A HA 0.950 5.240 4.320 -0.051 0.000 0.292 2 A C 0.603 178.230 177.584 0.072 0.000 1.173 2 A CA 0.194 52.283 52.037 0.087 0.000 0.785 2 A CB 1.033 20.124 19.000 0.152 0.000 1.351 2 A HN 1.066 nan 8.150 nan 0.000 0.431 3 A N -0.475 122.381 122.820 0.061 0.000 1.883 3 A HA -0.068 4.221 4.320 -0.051 0.000 0.217 3 A C 1.957 179.528 177.584 -0.022 0.000 1.186 3 A CA 2.196 54.247 52.037 0.023 0.000 0.624 3 A CB -0.819 18.194 19.000 0.021 0.000 0.822 3 A HN 1.403 nan 8.150 nan 0.000 0.444 4 L N 0.433 121.601 121.223 -0.091 0.000 2.017 4 L HA -0.134 4.176 4.340 -0.051 0.000 0.208 4 L C 2.696 179.362 176.870 -0.341 0.000 1.073 4 L CA 3.045 57.691 54.840 -0.323 0.000 0.745 4 L CB -1.022 40.622 42.059 -0.691 0.000 0.894 4 L HN 0.558 nan 8.230 nan 0.000 0.432 5 T N -3.519 110.904 114.554 -0.219 0.000 2.995 5 T HA -0.108 4.211 4.350 -0.051 0.000 0.269 5 T C 1.916 176.700 174.700 0.141 0.000 1.091 5 T CA 0.867 62.978 62.100 0.019 0.000 1.128 5 T CB -0.440 68.496 68.868 0.113 0.000 0.891 5 T HN 0.347 nan 8.240 nan 0.000 0.492 6 R N 1.267 121.814 120.500 0.078 0.000 2.299 6 R HA 0.193 4.503 4.340 -0.051 0.000 0.197 6 R C 0.804 177.154 176.300 0.084 0.000 0.971 6 R CA -0.126 56.022 56.100 0.080 0.000 1.030 6 R CB -0.046 30.285 30.300 0.052 0.000 0.932 6 R HN 0.351 nan 8.270 nan 0.000 0.477 7 N N 1.858 120.616 118.700 0.096 0.000 2.470 7 N HA 0.018 4.727 4.740 -0.051 0.000 0.268 7 N C -1.800 173.796 175.510 0.144 0.000 1.136 7 N CA -1.526 51.584 53.050 0.101 0.000 0.961 7 N CB 1.482 40.018 38.487 0.082 0.000 1.067 7 N HN -0.107 nan 8.380 nan 0.000 0.468 8 P HA -0.105 nan 4.420 nan 0.000 0.218 8 P C 0.684 178.033 177.300 0.082 0.000 1.149 8 P CA 1.232 64.381 63.100 0.082 0.000 0.817 8 P CB 0.546 32.278 31.700 0.052 0.000 0.785 9 Q N -1.180 118.670 119.800 0.083 0.000 2.119 9 Q HA -0.092 4.218 4.340 -0.051 0.000 0.201 9 Q C 1.961 178.025 176.000 0.107 0.000 0.972 9 Q CA 1.170 57.015 55.803 0.070 0.000 0.847 9 Q CB -1.199 27.569 28.738 0.050 0.000 0.903 9 Q HN 0.230 nan 8.270 nan 0.000 0.433 10 F N 0.901 120.864 119.950 0.022 0.000 2.146 10 F HA -0.166 4.331 4.527 -0.051 0.000 0.298 10 F C 1.899 177.736 175.800 0.062 0.000 1.096 10 F CA 1.404 59.426 58.000 0.037 0.000 1.275 10 F CB -0.019 38.991 39.000 0.016 0.000 1.008 10 F HN 0.052 nan 8.300 nan 0.000 0.480 11 Q N 0.211 120.042 119.800 0.052 0.000 2.084 11 Q HA -0.249 4.061 4.340 -0.051 0.000 0.202 11 Q C 2.296 178.267 176.000 -0.049 0.000 0.978 11 Q CA 1.926 57.718 55.803 -0.018 0.000 0.844 11 Q CB -0.295 28.489 28.738 0.077 0.000 0.898 11 Q HN 0.413 nan 8.270 nan 0.000 0.426 12 K N 0.614 121.014 120.400 0.001 0.000 2.026 12 K HA -0.199 4.090 4.320 -0.051 0.000 0.208 12 K C 2.059 178.698 176.600 0.065 0.000 1.048 12 K CA 1.019 57.331 56.287 0.041 0.000 0.929 12 K CB -0.143 32.383 32.500 0.044 0.000 0.713 12 K HN 0.105 nan 8.250 nan 0.000 0.439 13 L N 1.230 122.449 121.223 -0.007 0.000 2.012 13 L HA -0.174 4.135 4.340 -0.051 0.000 0.210 13 L C 2.203 179.136 176.870 0.106 0.000 1.073 13 L CA 1.385 56.254 54.840 0.049 0.000 0.748 13 L CB -0.568 41.485 42.059 -0.010 0.000 0.891 13 L HN 0.260 nan 8.230 nan 0.000 0.431 14 L N -0.383 120.719 121.223 -0.202 0.000 2.046 14 L HA -0.200 4.109 4.340 -0.051 0.000 0.208 14 L C 2.493 179.375 176.870 0.019 0.000 1.077 14 L CA 2.028 56.750 54.840 -0.198 0.000 0.747 14 L CB -0.762 41.031 42.059 -0.443 0.000 0.896 14 L HN 0.444 nan 8.230 nan 0.000 0.432 15 E N -1.201 119.018 120.200 0.032 0.000 2.077 15 E HA -0.307 4.012 4.350 -0.051 0.000 0.193 15 E C 2.012 178.689 176.600 0.129 0.000 0.989 15 E CA 1.695 58.135 56.400 0.066 0.000 0.800 15 E CB -0.703 29.027 29.700 0.051 0.000 0.746 15 E HN 0.563 nan 8.360 nan 0.000 0.452 16 W N 0.707 122.032 121.300 0.041 0.000 2.355 16 W HA -0.221 4.408 4.660 -0.052 0.000 0.309 16 W C 2.526 179.116 176.519 0.119 0.000 1.206 16 W CA 2.249 59.640 57.345 0.077 0.000 1.284 16 W CB -0.511 29.003 29.460 0.091 0.000 1.145 16 W HN 0.288 nan 8.180 nan 0.000 0.502 17 H N 0.560 119.912 119.070 0.470 0.000 2.319 17 H HA -0.162 4.363 4.556 -0.051 0.000 0.299 17 H C 2.301 177.594 175.328 -0.058 0.000 1.092 17 H CA 2.288 58.477 56.048 0.235 0.000 1.302 17 H CB -0.206 29.519 29.762 -0.062 0.000 1.373 17 H HN 0.147 nan 8.280 nan 0.000 0.497 18 R N -0.109 120.423 120.500 0.054 0.000 2.083 18 R HA -0.118 4.191 4.340 -0.051 0.000 0.237 18 R C 2.522 178.736 176.300 -0.142 0.000 1.137 18 R CA 1.320 57.397 56.100 -0.037 0.000 0.951 18 R CB -0.273 30.027 30.300 -0.000 0.000 0.851 18 R HN 0.349 nan 8.270 nan 0.000 0.434 19 A N 0.494 123.202 122.820 -0.186 0.000 1.970 19 A HA -0.048 4.241 4.320 -0.051 0.000 0.216 19 A C 1.435 178.798 177.584 -0.368 0.000 1.170 19 A CA 1.081 52.968 52.037 -0.249 0.000 0.645 19 A CB 0.066 18.916 19.000 -0.251 0.000 0.816 19 A HN 0.285 nan 8.150 nan 0.000 0.447 20 N N -1.173 117.191 118.700 -0.559 0.000 2.211 20 N HA -0.036 4.673 4.740 -0.051 0.000 0.216 20 N C 1.638 176.879 175.510 -0.447 0.000 1.240 20 N CA 1.032 53.652 53.050 -0.717 0.000 0.895 20 N CB 0.147 37.657 38.487 -1.627 0.000 1.102 20 N HN 0.512 nan 8.380 nan 0.000 0.498 21 S N 1.150 116.638 115.700 -0.353 0.000 2.399 21 S HA -0.047 4.392 4.470 -0.051 0.000 0.231 21 S C 2.078 176.656 174.600 -0.037 0.000 1.022 21 S CA 0.997 59.103 58.200 -0.158 0.000 0.983 21 S CB -0.260 62.469 63.200 -0.786 0.000 0.803 21 S HN 0.254 nan 8.310 nan 0.000 0.480 22 A N 2.397 125.154 122.820 -0.105 0.000 2.125 22 A HA -0.040 4.250 4.320 -0.051 0.000 0.219 22 A C 1.863 179.451 177.584 0.006 0.000 1.156 22 A CA 1.367 53.388 52.037 -0.027 0.000 0.671 22 A CB -0.911 18.057 19.000 -0.053 0.000 0.794 22 A HN 0.797 nan 8.150 nan 0.000 0.459 23 N N -0.781 117.911 118.700 -0.014 0.000 2.412 23 N HA 0.183 4.893 4.740 -0.051 0.000 0.184 23 N C -0.368 175.195 175.510 0.087 0.000 1.101 23 N CA -0.152 52.908 53.050 0.016 0.000 0.881 23 N CB 0.073 38.543 38.487 -0.029 0.000 0.969 23 N HN 0.370 nan 8.380 nan 0.000 0.459 24 L N 1.573 122.886 121.223 0.150 0.000 2.283 24 L HA 0.277 4.587 4.340 -0.051 0.000 0.287 24 L C -0.319 176.658 176.870 0.178 0.000 1.073 24 L CA -0.013 54.955 54.840 0.215 0.000 0.822 24 L CB 0.652 42.927 42.059 0.360 0.000 1.186 24 L HN -0.071 nan 8.230 nan 0.000 0.436 25 K N 3.332 123.816 120.400 0.140 0.000 2.507 25 K HA 0.347 4.636 4.320 -0.051 0.000 0.252 25 K C 0.546 177.223 176.600 0.128 0.000 0.943 25 K CA -0.583 55.777 56.287 0.122 0.000 0.808 25 K CB 2.315 34.871 32.500 0.093 0.000 1.142 25 K HN 0.424 nan 8.250 nan 0.000 0.426 26 L N 1.677 122.986 121.223 0.144 0.000 2.012 26 L HA -0.214 4.096 4.340 -0.051 0.000 0.210 26 L C 2.496 179.514 176.870 0.247 0.000 1.073 26 L CA 1.544 56.504 54.840 0.200 0.000 0.748 26 L CB -0.314 41.853 42.059 0.180 0.000 0.891 26 L HN 0.662 nan 8.230 nan 0.000 0.431 27 R N 0.460 121.047 120.500 0.145 0.000 2.096 27 R HA -0.216 4.094 4.340 -0.051 0.000 0.240 27 R C 2.142 178.525 176.300 0.139 0.000 1.139 27 R CA 2.019 58.189 56.100 0.116 0.000 0.952 27 R CB -0.126 30.211 30.300 0.062 0.000 0.854 27 R HN 0.470 nan 8.270 nan 0.000 0.436 28 E N 0.220 120.486 120.200 0.110 0.000 2.107 28 E HA -0.158 4.162 4.350 -0.051 0.000 0.191 28 E C 2.160 178.805 176.600 0.075 0.000 0.982 28 E CA 1.012 57.462 56.400 0.084 0.000 0.809 28 E CB -0.064 29.676 29.700 0.067 0.000 0.756 28 E HN 0.357 nan 8.360 nan 0.000 0.459 29 L N -0.034 121.230 121.223 0.068 0.000 2.042 29 L HA -0.182 4.127 4.340 -0.051 0.000 0.210 29 L C 2.233 179.032 176.870 -0.118 0.000 1.076 29 L CA 1.188 55.999 54.840 -0.049 0.000 0.749 29 L CB -0.312 41.670 42.059 -0.127 0.000 0.893 29 L HN 0.098 nan 8.230 nan 0.000 0.432 30 F N -0.306 119.622 119.950 -0.037 0.000 2.206 30 F HA -0.133 4.366 4.527 -0.046 0.000 0.298 30 F C 2.683 178.478 175.800 -0.008 0.000 1.090 30 F CA 0.934 58.918 58.000 -0.027 0.000 1.323 30 F CB -0.160 38.824 39.000 -0.027 0.000 1.028 30 F HN -0.006 nan 8.300 nan 0.000 0.492 31 E N 0.138 120.442 120.200 0.173 0.000 2.110 31 E HA -0.162 4.158 4.350 -0.051 0.000 0.193 31 E C 2.298 178.935 176.600 0.063 0.000 0.988 31 E CA 1.134 57.595 56.400 0.101 0.000 0.804 31 E CB -0.446 29.301 29.700 0.077 0.000 0.745 31 E HN 0.335 nan 8.360 nan 0.000 0.458 32 A N 0.546 123.392 122.820 0.043 0.000 2.119 32 A HA -0.068 4.221 4.320 -0.051 0.000 0.216 32 A C 0.469 178.063 177.584 0.015 0.000 1.152 32 A CA 0.699 52.751 52.037 0.025 0.000 0.708 32 A CB 0.237 19.247 19.000 0.017 0.000 0.805 32 A HN 0.048 nan 8.150 nan 0.000 0.460 33 D N -1.657 118.746 120.400 0.005 0.000 2.323 33 D HA 0.254 4.864 4.640 -0.051 0.000 0.242 33 D C -2.241 174.071 176.300 0.019 0.000 1.347 33 D CA -1.411 52.588 54.000 -0.001 0.000 0.988 33 D CB 1.429 42.206 40.800 -0.038 0.000 1.314 33 D HN -0.055 nan 8.370 nan 0.000 0.564 34 P HA -0.048 nan 4.420 nan 0.000 0.226 34 P C 0.552 177.909 177.300 0.095 0.000 1.153 34 P CA 0.574 63.721 63.100 0.079 0.000 0.777 34 P CB 0.549 32.287 31.700 0.064 0.000 0.794 35 E N -0.343 119.901 120.200 0.073 0.000 2.476 35 E HA 0.005 4.325 4.350 -0.051 0.000 0.191 35 E C 1.906 178.565 176.600 0.098 0.000 1.064 35 E CA -0.082 56.370 56.400 0.087 0.000 0.866 35 E CB -0.249 29.486 29.700 0.058 0.000 0.952 35 E HN 0.306 nan 8.360 nan 0.000 0.492 36 R N 0.180 120.711 120.500 0.052 0.000 2.080 36 R HA -0.186 4.123 4.340 -0.051 0.000 0.236 36 R C 2.134 178.482 176.300 0.081 0.000 1.137 36 R CA 1.493 57.564 56.100 -0.048 0.000 0.943 36 R CB -0.437 29.537 30.300 -0.542 0.000 0.846 36 R HN 0.167 nan 8.270 nan 0.000 0.431 37 F N 1.991 121.964 119.950 0.039 0.000 2.091 37 F HA -0.272 4.226 4.527 -0.050 0.000 0.299 37 F C 1.801 177.632 175.800 0.052 0.000 1.103 37 F CA 1.958 60.012 58.000 0.089 0.000 1.228 37 F CB -0.482 38.601 39.000 0.137 0.000 0.984 37 F HN 0.120 nan 8.300 nan 0.000 0.477 38 N N 0.888 119.588 118.700 -0.000 0.000 2.104 38 N HA -0.196 4.514 4.740 -0.051 0.000 0.190 38 N C 1.305 176.705 175.510 -0.183 0.000 1.024 38 N CA 1.580 54.554 53.050 -0.126 0.000 0.853 38 N CB -0.685 37.830 38.487 0.045 0.000 1.008 38 N HN 0.423 nan 8.380 nan 0.000 0.424 39 N N -0.394 118.248 118.700 -0.096 0.000 2.424 39 N HA 0.011 4.720 4.740 -0.051 0.000 0.178 39 N C -0.127 175.101 175.510 -0.470 0.000 1.060 39 N CA 0.358 53.283 53.050 -0.209 0.000 0.901 39 N CB 0.073 38.474 38.487 -0.143 0.000 0.979 39 N HN 0.192 nan 8.380 nan 0.000 0.451 40 F N 0.414 120.099 119.950 -0.442 0.000 2.879 40 F HA 0.312 4.810 4.527 -0.049 0.000 0.354 40 F C 0.276 175.292 175.800 -1.306 0.000 1.291 40 F CA -0.682 56.794 58.000 -0.873 0.000 1.238 40 F CB 0.236 38.838 39.000 -0.663 0.000 1.005 40 F HN -0.209 nan 8.300 nan 0.000 0.508 41 S N -0.142 115.156 115.700 -0.670 0.000 2.570 41 S HA 0.841 5.281 4.470 -0.051 0.000 0.270 41 S C -1.373 173.161 174.600 -0.111 0.000 1.149 41 S CA -0.822 57.131 58.200 -0.412 0.000 0.837 41 S CB 2.001 64.790 63.200 -0.685 0.000 1.124 41 S HN 0.110 nan 8.310 nan 0.000 0.465 42 L N 2.329 123.590 121.223 0.065 0.000 2.372 42 L HA 0.537 4.846 4.340 -0.051 0.000 0.274 42 L C -0.661 176.272 176.870 0.105 0.000 0.988 42 L CA -0.720 54.183 54.840 0.105 0.000 0.833 42 L CB 1.830 43.999 42.059 0.183 0.000 1.236 42 L HN 0.743 nan 8.230 nan 0.000 0.410 43 N N 5.012 123.771 118.700 0.098 0.000 2.558 43 N HA 0.335 5.045 4.740 -0.051 0.000 0.233 43 N C -1.003 174.594 175.510 0.145 0.000 1.038 43 N CA -0.289 52.853 53.050 0.154 0.000 0.934 43 N CB 0.613 39.209 38.487 0.181 0.000 1.175 43 N HN 0.527 nan 8.380 nan 0.000 0.512 44 L N 2.453 123.739 121.223 0.106 0.000 2.281 44 L HA 0.274 4.584 4.340 -0.051 0.000 0.285 44 L C 0.610 177.367 176.870 -0.189 0.000 1.074 44 L CA -0.643 54.225 54.840 0.047 0.000 0.817 44 L CB 0.471 42.559 42.059 0.049 0.000 1.168 44 L HN 0.378 nan 8.230 nan 0.000 0.434 45 N N 1.600 120.153 118.700 -0.245 0.000 2.439 45 N HA 0.100 4.809 4.740 -0.051 0.000 0.249 45 N C 0.806 176.107 175.510 -0.349 0.000 1.003 45 N CA -0.331 52.359 53.050 -0.599 0.000 0.942 45 N CB 1.310 39.492 38.487 -0.509 0.000 1.115 45 N HN 0.642 nan 8.380 nan 0.000 0.505 46 T N 0.120 114.298 114.554 -0.627 0.000 3.129 46 T HA 0.071 4.390 4.350 -0.051 0.000 0.251 46 T C 0.845 175.298 174.700 -0.411 0.000 1.117 46 T CA 0.214 61.762 62.100 -0.919 0.000 1.034 46 T CB -0.458 67.794 68.868 -1.027 0.000 0.968 46 T HN 0.753 nan 8.240 nan 0.000 0.526 47 N N 0.587 119.085 118.700 -0.337 0.000 2.936 47 N HA -0.219 4.490 4.740 -0.051 0.000 0.236 47 N C -0.685 174.372 175.510 -0.755 0.000 0.930 47 N CA 1.191 53.997 53.050 -0.407 0.000 0.966 47 N CB -0.847 37.449 38.487 -0.318 0.000 1.090 47 N HN 0.661 nan 8.380 nan 0.000 0.592 48 H N -0.737 118.064 119.070 -0.447 0.000 2.767 48 H HA 0.411 4.937 4.556 -0.051 0.000 0.235 48 H C 0.829 175.984 175.328 -0.288 0.000 1.256 48 H CA 0.686 56.419 56.048 -0.524 0.000 0.957 48 H CB 0.676 29.692 29.762 -1.242 0.000 2.117 48 H HN 0.496 nan 8.280 nan 0.000 0.602 49 G N 0.548 109.297 108.800 -0.084 0.000 2.484 49 G HA2 -0.109 3.820 3.960 -0.051 0.000 0.685 49 G HA3 -0.109 3.820 3.960 -0.051 0.000 0.685 49 G C -1.322 173.601 174.900 0.038 0.000 1.294 49 G CA -1.025 44.110 45.100 0.059 0.000 0.879 49 G HN 0.393 nan 8.290 nan 0.000 0.646 50 H N -0.612 118.455 119.070 -0.006 0.000 2.479 50 H HA 0.616 5.142 4.556 -0.051 0.000 0.335 50 H C -0.093 175.273 175.328 0.063 0.000 1.142 50 H CA -0.345 55.703 56.048 0.000 0.000 1.234 50 H CB 1.920 31.698 29.762 0.027 0.000 1.503 50 H HN 0.375 nan 8.280 nan 0.000 0.510 51 I N 3.807 124.456 120.570 0.131 0.000 2.411 51 I HA 0.045 4.185 4.170 -0.051 0.000 0.284 51 I C -0.746 175.484 176.117 0.189 0.000 1.012 51 I CA -0.679 60.732 61.300 0.184 0.000 1.119 51 I CB 1.637 39.695 38.000 0.096 0.000 1.261 51 I HN 0.143 nan 8.210 nan 0.000 0.448 52 L N 8.763 130.124 121.223 0.230 0.000 2.260 52 L HA 0.441 4.751 4.340 -0.051 0.000 0.289 52 L C -0.533 176.482 176.870 0.241 0.000 1.057 52 L CA -0.114 54.859 54.840 0.221 0.000 0.811 52 L CB 1.247 43.446 42.059 0.233 0.000 1.184 52 L HN 0.326 nan 8.230 nan 0.000 0.429 53 V N 4.949 124.996 119.914 0.221 0.000 2.277 53 V HA 0.271 4.360 4.120 -0.051 0.000 0.269 53 V C -0.404 175.862 176.094 0.286 0.000 1.036 53 V CA -0.582 61.873 62.300 0.259 0.000 0.821 53 V CB 0.832 32.791 31.823 0.226 0.000 1.052 53 V HN 0.714 nan 8.190 nan 0.000 0.462 54 D N 4.250 124.822 120.400 0.286 0.000 2.428 54 D HA 0.198 4.808 4.640 -0.051 0.000 0.221 54 D C 0.258 176.724 176.300 0.277 0.000 1.123 54 D CA -0.501 53.639 54.000 0.232 0.000 0.869 54 D CB 0.823 41.828 40.800 0.342 0.000 1.032 54 D HN 0.639 nan 8.370 nan 0.000 0.506 55 Y N 1.454 121.871 120.300 0.195 0.000 2.658 55 Y HA 0.232 4.752 4.550 -0.051 0.000 0.276 55 Y C 1.541 177.582 175.900 0.234 0.000 1.167 55 Y CA -0.247 57.982 58.100 0.215 0.000 1.230 55 Y CB -0.336 38.241 38.460 0.195 0.000 1.144 55 Y HN 0.207 nan 8.280 nan 0.000 0.529 56 S N 0.303 116.031 115.700 0.047 0.000 2.428 56 S HA -0.063 4.377 4.470 -0.051 0.000 0.230 56 S C 1.106 175.824 174.600 0.197 0.000 1.014 56 S CA 0.323 58.535 58.200 0.021 0.000 0.957 56 S CB -0.301 62.975 63.200 0.128 0.000 0.784 56 S HN 0.495 nan 8.310 nan 0.000 0.499 57 K N 1.906 122.494 120.400 0.314 0.000 2.968 57 K HA 0.251 4.540 4.320 -0.051 0.000 0.249 57 K C -0.720 176.018 176.600 0.231 0.000 1.062 57 K CA -0.068 56.396 56.287 0.296 0.000 1.215 57 K CB -0.479 32.084 32.500 0.105 0.000 1.097 57 K HN 0.458 nan 8.250 nan 0.000 0.462 58 N N 0.231 119.075 118.700 0.240 0.000 2.384 58 N HA 0.270 4.980 4.740 -0.051 0.000 0.301 58 N C -0.587 175.088 175.510 0.276 0.000 1.133 58 N CA -0.643 52.604 53.050 0.329 0.000 0.853 58 N CB 1.477 40.216 38.487 0.419 0.000 1.241 58 N HN -0.013 nan 8.380 nan 0.000 0.502 59 L N 2.196 123.678 121.223 0.431 0.000 2.437 59 L HA 0.220 4.529 4.340 -0.051 0.000 0.243 59 L C -0.674 176.459 176.870 0.439 0.000 1.346 59 L CA -0.348 54.753 54.840 0.436 0.000 1.233 59 L CB -1.012 41.365 42.059 0.530 0.000 1.436 59 L HN 0.289 nan 8.230 nan 0.000 0.416 60 V N -2.091 117.907 119.914 0.139 0.000 2.925 60 V HA 0.800 4.890 4.120 -0.051 0.000 0.311 60 V C -0.043 175.995 176.094 -0.093 0.000 1.104 60 V CA -0.636 61.627 62.300 -0.063 0.000 0.954 60 V CB 1.832 33.577 31.823 -0.131 0.000 1.022 60 V HN 0.297 nan 8.190 nan 0.000 0.427 61 S N 2.077 117.725 115.700 -0.086 0.000 2.747 61 S HA 0.502 4.942 4.470 -0.051 0.000 0.300 61 S C 0.897 175.578 174.600 0.135 0.000 1.121 61 S CA -0.075 58.129 58.200 0.007 0.000 0.995 61 S CB 1.769 64.982 63.200 0.022 0.000 1.113 61 S HN 1.075 nan 8.310 nan 0.000 0.547 62 K N 0.924 121.467 120.400 0.239 0.000 2.044 62 K HA -0.246 4.044 4.320 -0.051 0.000 0.210 62 K C 1.787 178.332 176.600 -0.092 0.000 1.049 62 K CA 2.256 58.588 56.287 0.075 0.000 0.927 62 K CB -0.511 32.014 32.500 0.042 0.000 0.713 62 K HN 0.801 nan 8.250 nan 0.000 0.443 63 E N 0.095 120.216 120.200 -0.133 0.000 2.085 63 E HA -0.179 4.141 4.350 -0.051 0.000 0.194 63 E C 2.026 178.351 176.600 -0.458 0.000 0.994 63 E CA 1.556 57.805 56.400 -0.252 0.000 0.801 63 E CB -0.241 29.328 29.700 -0.218 0.000 0.743 63 E HN 0.087 nan 8.360 nan 0.000 0.453 64 V N 1.227 120.774 119.914 -0.613 0.000 2.343 64 V HA -0.258 3.831 4.120 -0.051 0.000 0.247 64 V C 2.291 178.056 176.094 -0.548 0.000 1.051 64 V CA 1.572 63.381 62.300 -0.818 0.000 1.036 64 V CB -0.413 30.776 31.823 -1.057 0.000 0.654 64 V HN 0.317 nan 8.190 nan 0.000 0.451 65 M N -0.550 118.844 119.600 -0.343 0.000 2.117 65 M HA -0.187 4.263 4.480 -0.051 0.000 0.262 65 M C 2.236 178.404 176.300 -0.221 0.000 1.065 65 M CA 1.625 56.781 55.300 -0.239 0.000 1.114 65 M CB -1.272 31.249 32.600 -0.132 0.000 1.361 65 M HN 0.419 nan 8.290 nan 0.000 0.408 66 Q N -0.416 119.255 119.800 -0.214 0.000 2.061 66 Q HA -0.131 4.178 4.340 -0.051 0.000 0.204 66 Q C 2.152 178.048 176.000 -0.172 0.000 0.984 66 Q CA 1.527 57.225 55.803 -0.174 0.000 0.846 66 Q CB -0.177 28.470 28.738 -0.153 0.000 0.902 66 Q HN 0.499 nan 8.270 nan 0.000 0.421 67 M N 0.023 119.487 119.600 -0.226 0.000 2.159 67 M HA -0.181 4.268 4.480 -0.051 0.000 0.263 67 M C 2.098 178.312 176.300 -0.144 0.000 1.063 67 M CA 1.288 56.475 55.300 -0.188 0.000 1.110 67 M CB -0.222 32.225 32.600 -0.255 0.000 1.374 67 M HN 0.239 nan 8.290 nan 0.000 0.411 68 L N -0.725 120.387 121.223 -0.186 0.000 2.027 68 L HA -0.180 4.129 4.340 -0.051 0.000 0.206 68 L C 2.429 179.240 176.870 -0.098 0.000 1.074 68 L CA 0.878 55.641 54.840 -0.128 0.000 0.745 68 L CB -0.608 41.345 42.059 -0.177 0.000 0.898 68 L HN 0.101 nan 8.230 nan 0.000 0.433 69 V N -0.192 119.652 119.914 -0.117 0.000 2.343 69 V HA -0.285 3.805 4.120 -0.051 0.000 0.247 69 V C 2.361 178.410 176.094 -0.075 0.000 1.051 69 V CA 1.806 64.048 62.300 -0.097 0.000 1.036 69 V CB -0.496 31.262 31.823 -0.108 0.000 0.654 69 V HN 0.464 nan 8.190 nan 0.000 0.451 70 E N -0.326 119.830 120.200 -0.074 0.000 2.110 70 E HA -0.246 4.073 4.350 -0.051 0.000 0.193 70 E C 2.117 178.698 176.600 -0.033 0.000 0.988 70 E CA 1.328 57.696 56.400 -0.054 0.000 0.804 70 E CB -0.193 29.475 29.700 -0.052 0.000 0.745 70 E HN 0.441 nan 8.360 nan 0.000 0.458 71 L N 0.897 122.106 121.223 -0.024 0.000 2.056 71 L HA -0.073 4.237 4.340 -0.051 0.000 0.207 71 L C 2.211 179.070 176.870 -0.018 0.000 1.078 71 L CA 1.873 56.716 54.840 0.006 0.000 0.749 71 L CB -0.604 41.485 42.059 0.051 0.000 0.901 71 L HN 0.010 nan 8.230 nan 0.000 0.433 72 A N -0.349 122.448 122.820 -0.038 0.000 1.883 72 A HA -0.267 4.023 4.320 -0.051 0.000 0.217 72 A C 2.339 179.899 177.584 -0.041 0.000 1.186 72 A CA 2.183 54.191 52.037 -0.048 0.000 0.624 72 A CB -0.572 18.399 19.000 -0.048 0.000 0.822 72 A HN 0.521 nan 8.150 nan 0.000 0.444 73 K N 0.087 120.462 120.400 -0.042 0.000 2.026 73 K HA -0.130 4.160 4.320 -0.051 0.000 0.208 73 K C 2.255 178.836 176.600 -0.032 0.000 1.048 73 K CA 1.741 58.003 56.287 -0.042 0.000 0.929 73 K CB -0.284 32.188 32.500 -0.047 0.000 0.713 73 K HN 0.656 nan 8.250 nan 0.000 0.439 74 S N 0.455 116.141 115.700 -0.024 0.000 2.607 74 S HA 0.048 4.488 4.470 -0.051 0.000 0.224 74 S C 1.497 176.089 174.600 -0.014 0.000 0.969 74 S CA 0.275 58.466 58.200 -0.014 0.000 0.927 74 S CB 0.113 63.312 63.200 -0.002 0.000 0.772 74 S HN 0.123 nan 8.310 nan 0.000 0.533 75 R N 0.633 121.118 120.500 -0.024 0.000 2.334 75 R HA 0.279 4.588 4.340 -0.051 0.000 0.216 75 R C 1.412 177.693 176.300 -0.031 0.000 0.905 75 R CA 0.554 56.634 56.100 -0.033 0.000 1.064 75 R CB -0.361 29.905 30.300 -0.057 0.000 1.046 75 R HN 0.624 nan 8.270 nan 0.000 0.508 76 G N 0.632 109.416 108.800 -0.025 0.000 2.137 76 G HA2 -0.257 3.673 3.960 -0.051 0.000 0.237 76 G HA3 -0.257 3.673 3.960 -0.051 0.000 0.237 76 G C 0.879 175.775 174.900 -0.006 0.000 1.002 76 G CA 0.335 45.425 45.100 -0.017 0.000 0.702 76 G HN 0.163 nan 8.290 nan 0.000 0.515 77 V N 0.143 120.050 119.914 -0.012 0.000 2.287 77 V HA -0.215 3.875 4.120 -0.051 0.000 0.248 77 V C 2.662 178.783 176.094 0.046 0.000 1.053 77 V CA 2.902 65.218 62.300 0.027 0.000 1.027 77 V CB -0.422 31.418 31.823 0.028 0.000 0.646 77 V HN 0.665 nan 8.190 nan 0.000 0.447 78 E N 0.188 120.370 120.200 -0.029 0.000 2.051 78 E HA -0.209 4.111 4.350 -0.051 0.000 0.192 78 E C 2.332 178.883 176.600 -0.082 0.000 0.991 78 E CA 1.377 57.718 56.400 -0.098 0.000 0.799 78 E CB -0.338 29.289 29.700 -0.121 0.000 0.748 78 E HN 0.610 nan 8.360 nan 0.000 0.449 79 A N 1.536 124.334 122.820 -0.038 0.000 1.898 79 A HA -0.059 4.231 4.320 -0.051 0.000 0.216 79 A C 2.404 180.011 177.584 0.038 0.000 1.181 79 A CA 1.572 53.597 52.037 -0.021 0.000 0.620 79 A CB -0.572 18.419 19.000 -0.014 0.000 0.819 79 A HN 0.282 nan 8.150 nan 0.000 0.442 80 A N -0.141 122.740 122.820 0.103 0.000 1.902 80 A HA -0.182 4.107 4.320 -0.051 0.000 0.217 80 A C 2.271 180.102 177.584 0.412 0.000 1.181 80 A CA 1.751 53.931 52.037 0.238 0.000 0.623 80 A CB -0.546 18.576 19.000 0.204 0.000 0.818 80 A HN 0.564 nan 8.150 nan 0.000 0.443 81 R N -0.217 120.489 120.500 0.344 0.000 2.080 81 R HA -0.199 4.110 4.340 -0.051 0.000 0.236 81 R C 1.439 177.726 176.300 -0.021 0.000 1.137 81 R CA 2.112 58.274 56.100 0.104 0.000 0.943 81 R CB -0.537 29.587 30.300 -0.294 0.000 0.846 81 R HN 0.423 nan 8.270 nan 0.000 0.431 82 D N 0.186 120.519 120.400 -0.112 0.000 2.149 82 D HA -0.143 4.466 4.640 -0.051 0.000 0.198 82 D C 1.562 177.852 176.300 -0.016 0.000 0.990 82 D CA 1.455 55.380 54.000 -0.126 0.000 0.839 82 D CB -0.498 40.212 40.800 -0.149 0.000 0.948 82 D HN 0.476 nan 8.370 nan 0.000 0.460 83 N N -0.130 118.586 118.700 0.027 0.000 2.166 83 N HA -0.116 4.594 4.740 -0.051 0.000 0.186 83 N C 1.873 177.392 175.510 0.015 0.000 1.019 83 N CA 0.607 53.677 53.050 0.034 0.000 0.856 83 N CB -0.088 38.443 38.487 0.074 0.000 0.993 83 N HN 0.128 nan 8.380 nan 0.000 0.426 84 M N 0.274 119.894 119.600 0.034 0.000 2.065 84 M HA -0.158 4.291 4.480 -0.051 0.000 0.259 84 M C 1.237 177.414 176.300 -0.206 0.000 1.069 84 M CA 1.730 56.955 55.300 -0.125 0.000 1.110 84 M CB -0.092 32.341 32.600 -0.278 0.000 1.328 84 M HN 0.035 nan 8.290 nan 0.000 0.405 85 F N 0.349 120.132 119.950 -0.279 0.000 2.293 85 F HA -0.130 4.367 4.527 -0.051 0.000 0.300 85 F C 2.721 178.379 175.800 -0.237 0.000 1.086 85 F CA 1.588 59.423 58.000 -0.274 0.000 1.375 85 F CB -0.477 38.360 39.000 -0.272 0.000 1.045 85 F HN 0.391 nan 8.300 nan 0.000 0.516 86 S N -1.221 114.459 115.700 -0.033 0.000 2.575 86 S HA 0.359 4.799 4.470 -0.051 0.000 0.215 86 S C 1.658 176.174 174.600 -0.139 0.000 0.966 86 S CA 0.377 58.529 58.200 -0.081 0.000 0.911 86 S CB 0.103 63.267 63.200 -0.060 0.000 0.780 86 S HN 0.519 nan 8.310 nan 0.000 0.514 87 G N 0.775 109.464 108.800 -0.186 0.000 2.141 87 G HA2 -0.224 3.705 3.960 -0.051 0.000 0.231 87 G HA3 -0.224 3.705 3.960 -0.051 0.000 0.231 87 G C 0.058 174.872 174.900 -0.143 0.000 0.984 87 G CA -0.013 44.947 45.100 -0.234 0.000 0.660 87 G HN 0.614 nan 8.290 nan 0.000 0.525 88 S N 0.200 115.849 115.700 -0.085 0.000 2.568 88 S HA 0.280 4.720 4.470 -0.051 0.000 0.282 88 S C 0.884 175.480 174.600 -0.006 0.000 1.338 88 S CA 0.075 58.259 58.200 -0.027 0.000 1.045 88 S CB 0.825 64.029 63.200 0.007 0.000 0.873 88 S HN 0.398 nan 8.310 nan 0.000 0.516 89 K N 2.500 122.922 120.400 0.037 0.000 2.480 89 K HA 0.110 4.400 4.320 -0.051 0.000 0.241 89 K C 1.089 177.767 176.600 0.131 0.000 1.261 89 K CA -0.019 56.312 56.287 0.073 0.000 1.193 89 K CB -0.679 31.875 32.500 0.090 0.000 1.598 89 K HN 0.619 nan 8.250 nan 0.000 0.278 90 I N -2.363 118.279 120.570 0.121 0.000 2.830 90 I HA -0.086 4.054 4.170 -0.051 0.000 0.263 90 I C 0.769 177.040 176.117 0.257 0.000 1.230 90 I CA 0.400 61.836 61.300 0.226 0.000 1.480 90 I CB -0.132 38.007 38.000 0.232 0.000 1.095 90 I HN 0.103 nan 8.210 nan 0.000 0.455 91 N N 1.806 120.595 118.700 0.149 0.000 2.819 91 N HA -0.051 4.659 4.740 -0.051 0.000 0.284 91 N C 0.692 176.253 175.510 0.085 0.000 1.196 91 N CA -0.251 52.857 53.050 0.097 0.000 1.114 91 N CB -0.191 38.371 38.487 0.126 0.000 1.437 91 N HN 0.553 nan 8.380 nan 0.000 0.518 92 Y N 0.299 120.718 120.300 0.199 0.000 2.373 92 Y HA -0.016 4.504 4.550 -0.051 0.000 0.293 92 Y C 2.176 178.185 175.900 0.181 0.000 1.129 92 Y CA 1.106 59.303 58.100 0.162 0.000 1.226 92 Y CB -1.129 37.410 38.460 0.131 0.000 1.000 92 Y HN 0.307 nan 8.280 nan 0.000 0.549 93 T N -2.020 112.632 114.554 0.164 0.000 2.951 93 T HA -0.065 4.254 4.350 -0.051 0.000 0.268 93 T C 1.269 176.191 174.700 0.371 0.000 1.073 93 T CA 1.393 63.685 62.100 0.319 0.000 1.134 93 T CB -0.271 68.870 68.868 0.456 0.000 0.884 93 T HN 0.576 nan 8.240 nan 0.000 0.479 94 E N 0.522 120.895 120.200 0.289 0.000 2.489 94 E HA 0.124 4.444 4.350 -0.051 0.000 0.204 94 E C -0.107 176.609 176.600 0.192 0.000 1.006 94 E CA 0.023 56.579 56.400 0.260 0.000 0.936 94 E CB 0.216 30.012 29.700 0.160 0.000 1.002 94 E HN 0.414 nan 8.360 nan 0.000 0.488 95 D N 1.534 122.046 120.400 0.186 0.000 2.737 95 D HA -0.186 4.423 4.640 -0.051 0.000 0.238 95 D C -0.924 175.463 176.300 0.145 0.000 1.157 95 D CA 0.796 54.893 54.000 0.162 0.000 0.694 95 D CB -0.692 40.195 40.800 0.144 0.000 1.021 95 D HN 0.108 nan 8.370 nan 0.000 0.420 96 R N -0.177 120.410 120.500 0.146 0.000 2.807 96 R HA 0.846 5.155 4.340 -0.051 0.000 0.276 96 R C 0.212 176.588 176.300 0.128 0.000 0.979 96 R CA -0.467 55.726 56.100 0.156 0.000 0.928 96 R CB 1.577 31.978 30.300 0.168 0.000 1.191 96 R HN 0.158 nan 8.270 nan 0.000 0.471 97 A N 1.227 124.128 122.820 0.135 0.000 2.366 97 A HA 0.383 4.673 4.320 -0.051 0.000 0.250 97 A C -0.347 177.256 177.584 0.033 0.000 1.099 97 A CA -0.208 51.844 52.037 0.024 0.000 0.794 97 A CB 0.565 19.497 19.000 -0.112 0.000 1.056 97 A HN 0.379 nan 8.150 nan 0.000 0.499 98 V N 1.374 121.192 119.914 -0.159 0.000 2.385 98 V HA 0.314 4.404 4.120 -0.051 0.000 0.277 98 V C -0.292 175.557 176.094 -0.409 0.000 1.012 98 V CA 0.123 62.239 62.300 -0.307 0.000 0.832 98 V CB 0.585 31.948 31.823 -0.766 0.000 1.028 98 V HN 0.705 nan 8.190 nan 0.000 0.436 99 L N 4.823 125.944 121.223 -0.170 0.000 3.193 99 L HA 0.295 4.605 4.340 -0.051 0.000 0.305 99 L C 1.807 178.639 176.870 -0.063 0.000 1.299 99 L CA -0.256 54.383 54.840 -0.334 0.000 0.904 99 L CB 0.207 41.839 42.059 -0.712 0.000 1.331 99 L HN 0.805 nan 8.230 nan 0.000 0.588 100 H N -0.615 118.479 119.070 0.040 0.000 2.456 100 H HA -0.109 4.417 4.556 -0.050 0.000 0.296 100 H C 1.960 177.219 175.328 -0.115 0.000 1.079 100 H CA 1.660 57.768 56.048 0.099 0.000 1.322 100 H CB -0.647 29.211 29.762 0.160 0.000 1.388 100 H HN 0.432 nan 8.280 nan 0.000 0.538 101 V N -0.327 119.292 119.914 -0.493 0.000 2.594 101 V HA -0.042 4.047 4.120 -0.051 0.000 0.253 101 V C 2.798 178.733 176.094 -0.265 0.000 1.069 101 V CA 1.356 63.388 62.300 -0.447 0.000 1.082 101 V CB -1.177 30.142 31.823 -0.841 0.000 0.680 101 V HN 0.483 nan 8.190 nan 0.000 0.469 102 A N 0.880 123.549 122.820 -0.253 0.000 1.969 102 A HA 0.031 4.320 4.320 -0.051 0.000 0.218 102 A C 2.195 179.781 177.584 0.004 0.000 1.169 102 A CA 1.865 53.798 52.037 -0.173 0.000 0.635 102 A CB -0.648 18.139 19.000 -0.354 0.000 0.810 102 A HN 0.594 nan 8.150 nan 0.000 0.445 103 L N -0.267 121.045 121.223 0.148 0.000 2.127 103 L HA -0.169 4.141 4.340 -0.051 0.000 0.211 103 L C 2.314 179.274 176.870 0.150 0.000 1.089 103 L CA 1.625 56.628 54.840 0.272 0.000 0.757 103 L CB -0.394 41.920 42.059 0.425 0.000 0.899 103 L HN 0.553 nan 8.230 nan 0.000 0.434 104 R N -0.611 119.900 120.500 0.018 0.000 2.613 104 R HA 0.104 4.414 4.340 -0.051 0.000 0.361 104 R C 0.123 176.361 176.300 -0.104 0.000 1.072 104 R CA -0.211 55.858 56.100 -0.052 0.000 1.089 104 R CB -0.705 29.500 30.300 -0.159 0.000 1.343 104 R HN 0.039 nan 8.270 nan 0.000 0.571 105 N N 2.264 120.899 118.700 -0.108 0.000 2.671 105 N HA 0.012 4.722 4.740 -0.051 0.000 0.274 105 N C 0.568 175.847 175.510 -0.384 0.000 1.188 105 N CA -0.182 52.742 53.050 -0.210 0.000 1.065 105 N CB 0.505 38.940 38.487 -0.086 0.000 1.415 105 N HN 0.066 nan 8.380 nan 0.000 0.511 106 R N 0.516 120.553 120.500 -0.771 0.000 2.152 106 R HA -0.084 4.226 4.340 -0.051 0.000 0.232 106 R C 1.821 177.955 176.300 -0.277 0.000 1.117 106 R CA 1.031 56.869 56.100 -0.437 0.000 0.981 106 R CB -1.078 29.017 30.300 -0.341 0.000 0.870 106 R HN 0.650 nan 8.270 nan 0.000 0.451 107 S N 0.897 116.407 115.700 -0.316 0.000 2.447 107 S HA -0.110 4.329 4.470 -0.051 0.000 0.233 107 S C 0.704 175.280 174.600 -0.040 0.000 1.006 107 S CA 0.612 58.781 58.200 -0.053 0.000 0.957 107 S CB -0.168 63.082 63.200 0.083 0.000 0.773 107 S HN 0.288 nan 8.310 nan 0.000 0.507 108 N N 0.737 119.395 118.700 -0.070 0.000 2.753 108 N HA -0.143 4.567 4.740 -0.051 0.000 0.251 108 N C -0.060 175.432 175.510 -0.030 0.000 1.097 108 N CA 1.375 54.400 53.050 -0.041 0.000 0.786 108 N CB -2.403 36.072 38.487 -0.020 0.000 1.137 108 N HN 0.665 nan 8.380 nan 0.000 0.566 109 T N 1.802 116.343 114.554 -0.021 0.000 2.908 109 T HA 0.184 4.503 4.350 -0.051 0.000 0.301 109 T C -2.338 172.337 174.700 -0.043 0.000 1.019 109 T CA -0.696 61.391 62.100 -0.021 0.000 1.152 109 T CB 0.580 69.444 68.868 -0.006 0.000 0.966 109 T HN -0.040 nan 8.240 nan 0.000 0.540 110 P HA 0.189 nan 4.420 nan 0.000 0.262 110 P C -0.746 176.498 177.300 -0.093 0.000 1.182 110 P CA 0.339 63.398 63.100 -0.069 0.000 0.761 110 P CB 0.179 31.844 31.700 -0.058 0.000 0.795 111 I N 3.552 124.041 120.570 -0.136 0.000 2.439 111 I HA 0.270 4.409 4.170 -0.051 0.000 0.283 111 I C 0.292 176.277 176.117 -0.220 0.000 1.023 111 I CA -0.688 60.500 61.300 -0.186 0.000 1.100 111 I CB 1.553 39.403 38.000 -0.250 0.000 1.238 111 I HN 0.084 nan 8.210 nan 0.000 0.445 112 K N 5.225 125.515 120.400 -0.183 0.000 2.156 112 K HA 0.672 4.962 4.320 -0.051 0.000 0.271 112 K C -0.982 175.503 176.600 -0.192 0.000 0.995 112 K CA -0.645 55.545 56.287 -0.162 0.000 0.890 112 K CB 2.467 34.904 32.500 -0.104 0.000 1.073 112 K HN 0.257 nan 8.250 nan 0.000 0.454 113 V N 3.498 123.304 119.914 -0.180 0.000 2.444 113 V HA 0.091 4.181 4.120 -0.051 0.000 0.294 113 V C -0.479 175.585 176.094 -0.050 0.000 1.022 113 V CA -0.699 61.518 62.300 -0.138 0.000 0.850 113 V CB 1.482 33.197 31.823 -0.181 0.000 0.992 113 V HN 0.888 nan 8.190 nan 0.000 0.426 114 D N 4.259 124.644 120.400 -0.026 0.000 2.708 114 D HA -0.199 4.410 4.640 -0.051 0.000 0.236 114 D C 1.324 177.617 176.300 -0.012 0.000 1.146 114 D CA 1.604 55.603 54.000 -0.002 0.000 0.662 114 D CB -1.036 39.779 40.800 0.025 0.000 1.059 114 D HN 1.435 nan 8.370 nan 0.000 0.428 115 G N -0.556 108.226 108.800 -0.030 0.000 2.184 115 G HA2 -0.375 3.555 3.960 -0.051 0.000 0.264 115 G HA3 -0.375 3.555 3.960 -0.051 0.000 0.264 115 G C 0.336 175.215 174.900 -0.035 0.000 0.975 115 G CA 0.815 45.897 45.100 -0.030 0.000 0.642 115 G HN 0.480 nan 8.290 nan 0.000 0.536 116 K N 0.748 121.124 120.400 -0.040 0.000 2.274 116 K HA 0.343 4.633 4.320 -0.051 0.000 0.262 116 K C -0.858 175.697 176.600 -0.075 0.000 0.961 116 K CA -0.840 55.422 56.287 -0.041 0.000 0.833 116 K CB 1.133 33.622 32.500 -0.018 0.000 1.102 116 K HN 0.123 nan 8.250 nan 0.000 0.436 117 D N 2.559 122.915 120.400 -0.074 0.000 2.450 117 D HA -0.054 4.556 4.640 -0.051 0.000 0.247 117 D C 1.052 177.280 176.300 -0.119 0.000 1.162 117 D CA -0.023 53.917 54.000 -0.100 0.000 0.879 117 D CB 1.167 41.924 40.800 -0.072 0.000 1.163 117 D HN 0.297 nan 8.370 nan 0.000 0.472 118 V N 2.228 122.029 119.914 -0.189 0.000 3.306 118 V HA -0.077 4.012 4.120 -0.051 0.000 0.264 118 V C 1.937 177.918 176.094 -0.189 0.000 1.149 118 V CA 0.287 62.450 62.300 -0.228 0.000 1.143 118 V CB -0.371 31.209 31.823 -0.404 0.000 0.767 118 V HN 0.428 nan 8.190 nan 0.000 0.476 119 M N 0.760 120.280 119.600 -0.133 0.000 2.117 119 M HA 0.057 4.507 4.480 -0.051 0.000 0.262 119 M C 0.201 176.489 176.300 -0.021 0.000 1.065 119 M CA 1.372 56.627 55.300 -0.074 0.000 1.114 119 M CB -2.564 29.999 32.600 -0.061 0.000 1.361 119 M HN 0.329 nan 8.290 nan 0.000 0.408 120 P HA -0.163 nan 4.420 nan 0.000 0.215 120 P C 1.498 178.834 177.300 0.061 0.000 1.157 120 P CA 1.266 64.381 63.100 0.025 0.000 0.874 120 P CB -0.087 31.622 31.700 0.016 0.000 0.790 121 E N -0.684 119.537 120.200 0.035 0.000 2.107 121 E HA -0.080 4.240 4.350 -0.051 0.000 0.191 121 E C 2.148 178.891 176.600 0.238 0.000 0.982 121 E CA 0.727 57.207 56.400 0.133 0.000 0.809 121 E CB -0.975 28.774 29.700 0.081 0.000 0.756 121 E HN 0.052 nan 8.360 nan 0.000 0.459 122 V N 2.566 122.505 119.914 0.041 0.000 2.287 122 V HA -0.277 3.813 4.120 -0.051 0.000 0.248 122 V C 1.965 178.249 176.094 0.317 0.000 1.053 122 V CA 1.852 64.295 62.300 0.239 0.000 1.027 122 V CB -0.478 31.422 31.823 0.128 0.000 0.646 122 V HN 0.231 nan 8.190 nan 0.000 0.447 123 N N -0.353 118.468 118.700 0.202 0.000 2.270 123 N HA -0.126 4.584 4.740 -0.051 0.000 0.181 123 N C 1.954 177.587 175.510 0.204 0.000 1.016 123 N CA 1.085 54.252 53.050 0.196 0.000 0.870 123 N CB -0.412 38.151 38.487 0.127 0.000 0.979 123 N HN 0.452 nan 8.380 nan 0.000 0.431 124 R N 0.937 121.556 120.500 0.198 0.000 2.073 124 R HA -0.046 4.264 4.340 -0.051 0.000 0.234 124 R C 1.792 178.218 176.300 0.210 0.000 1.134 124 R CA 1.090 57.297 56.100 0.178 0.000 0.952 124 R CB -0.127 30.273 30.300 0.165 0.000 0.850 124 R HN -0.038 nan 8.270 nan 0.000 0.433 125 V N 1.382 121.477 119.914 0.303 0.000 2.427 125 V HA -0.222 3.867 4.120 -0.051 0.000 0.248 125 V C 2.373 178.664 176.094 0.328 0.000 1.051 125 V CA 1.485 63.972 62.300 0.312 0.000 1.048 125 V CB -0.363 31.685 31.823 0.375 0.000 0.666 125 V HN 0.333 nan 8.190 nan 0.000 0.456 126 L N -0.233 121.209 121.223 0.365 0.000 2.046 126 L HA -0.203 4.106 4.340 -0.051 0.000 0.208 126 L C 2.399 179.400 176.870 0.218 0.000 1.077 126 L CA 1.611 56.711 54.840 0.434 0.000 0.747 126 L CB -0.714 41.654 42.059 0.514 0.000 0.896 126 L HN 0.333 nan 8.230 nan 0.000 0.432 127 D N -0.044 120.443 120.400 0.145 0.000 2.117 127 D HA -0.214 4.396 4.640 -0.051 0.000 0.197 127 D C 2.096 178.398 176.300 0.003 0.000 0.987 127 D CA 1.180 55.191 54.000 0.019 0.000 0.829 127 D CB -0.040 40.797 40.800 0.062 0.000 0.961 127 D HN 0.221 nan 8.370 nan 0.000 0.460 128 K N 0.111 120.573 120.400 0.104 0.000 2.026 128 K HA -0.118 4.171 4.320 -0.051 0.000 0.208 128 K C 2.219 179.002 176.600 0.305 0.000 1.048 128 K CA 1.025 57.407 56.287 0.158 0.000 0.929 128 K CB -0.066 32.499 32.500 0.108 0.000 0.713 128 K HN 0.046 nan 8.250 nan 0.000 0.439 129 M N 0.720 120.499 119.600 0.298 0.000 2.080 129 M HA -0.222 4.227 4.480 -0.051 0.000 0.260 129 M C 2.368 178.639 176.300 -0.049 0.000 1.068 129 M CA 1.821 57.229 55.300 0.180 0.000 1.109 129 M CB -0.297 32.420 32.600 0.194 0.000 1.342 129 M HN 0.116 nan 8.290 nan 0.000 0.405 130 K N -0.179 119.895 120.400 -0.542 0.000 2.032 130 K HA -0.196 4.093 4.320 -0.051 0.000 0.209 130 K C 2.240 178.695 176.600 -0.242 0.000 1.048 130 K CA 1.911 57.686 56.287 -0.853 0.000 0.927 130 K CB -0.214 31.552 32.500 -1.224 0.000 0.712 130 K HN 0.202 nan 8.250 nan 0.000 0.441 131 S N -0.128 115.522 115.700 -0.082 0.000 2.356 131 S HA -0.191 4.249 4.470 -0.051 0.000 0.223 131 S C 1.799 176.480 174.600 0.134 0.000 1.032 131 S CA 1.299 59.524 58.200 0.043 0.000 1.005 131 S CB -0.517 62.736 63.200 0.088 0.000 0.867 131 S HN 0.450 nan 8.310 nan 0.000 0.449 132 F N 1.739 121.731 119.950 0.071 0.000 2.126 132 F HA -0.112 4.385 4.527 -0.051 0.000 0.299 132 F C 2.509 178.290 175.800 -0.032 0.000 1.096 132 F CA 1.360 59.408 58.000 0.079 0.000 1.255 132 F CB -0.900 38.201 39.000 0.169 0.000 0.997 132 F HN 0.327 nan 8.300 nan 0.000 0.479 133 C N 0.191 119.474 119.300 -0.028 0.000 2.429 133 C HA -0.185 4.245 4.460 -0.051 0.000 0.277 133 C C 2.814 177.734 174.990 -0.115 0.000 1.262 133 C CA 1.245 60.199 59.018 -0.107 0.000 1.733 133 C CB -1.126 26.631 27.740 0.029 0.000 2.010 133 C HN 0.559 nan 8.230 nan 0.000 0.483 134 Q N 1.137 120.901 119.800 -0.059 0.000 2.061 134 Q HA -0.181 4.129 4.340 -0.051 0.000 0.204 134 Q C 2.479 178.452 176.000 -0.045 0.000 0.984 134 Q CA 1.660 57.442 55.803 -0.035 0.000 0.846 134 Q CB -0.403 28.330 28.738 -0.008 0.000 0.902 134 Q HN 0.587 nan 8.270 nan 0.000 0.421 135 R N -0.357 120.117 120.500 -0.043 0.000 2.083 135 R HA -0.108 4.201 4.340 -0.051 0.000 0.237 135 R C 2.412 178.684 176.300 -0.046 0.000 1.137 135 R CA 1.521 57.631 56.100 0.017 0.000 0.951 135 R CB -0.669 29.731 30.300 0.167 0.000 0.851 135 R HN 0.211 nan 8.270 nan 0.000 0.434 136 V N 0.655 120.391 119.914 -0.297 0.000 2.323 136 V HA -0.169 3.920 4.120 -0.051 0.000 0.244 136 V C 2.406 178.396 176.094 -0.174 0.000 1.041 136 V CA 1.536 63.624 62.300 -0.353 0.000 1.025 136 V CB -0.436 30.942 31.823 -0.741 0.000 0.656 136 V HN 0.282 nan 8.190 nan 0.000 0.451 137 R N 0.908 121.319 120.500 -0.149 0.000 2.115 137 R HA -0.115 4.195 4.340 -0.051 0.000 0.230 137 R C 2.499 178.777 176.300 -0.038 0.000 1.111 137 R CA 1.571 57.625 56.100 -0.076 0.000 0.976 137 R CB -0.437 29.830 30.300 -0.054 0.000 0.870 137 R HN 0.682 nan 8.270 nan 0.000 0.445 138 S N -1.010 114.673 115.700 -0.029 0.000 2.481 138 S HA 0.033 4.473 4.470 -0.051 0.000 0.231 138 S C 1.570 176.172 174.600 0.004 0.000 0.996 138 S CA 0.736 58.932 58.200 -0.006 0.000 0.942 138 S CB 0.356 63.556 63.200 0.002 0.000 0.768 138 S HN 0.518 nan 8.310 nan 0.000 0.520 139 G N 1.024 109.828 108.800 0.007 0.000 2.175 139 G HA2 -0.252 3.678 3.960 -0.051 0.000 0.244 139 G HA3 -0.252 3.678 3.960 -0.051 0.000 0.244 139 G C 0.460 175.389 174.900 0.047 0.000 0.982 139 G CA 0.379 45.495 45.100 0.026 0.000 0.641 139 G HN 0.490 nan 8.290 nan 0.000 0.527 140 D N -0.829 119.601 120.400 0.050 0.000 2.144 140 D HA -0.027 4.582 4.640 -0.051 0.000 0.200 140 D C 1.161 177.509 176.300 0.080 0.000 0.978 140 D CA 0.549 54.579 54.000 0.051 0.000 0.833 140 D CB -0.080 40.746 40.800 0.043 0.000 0.961 140 D HN 0.517 nan 8.370 nan 0.000 0.470 141 W N 2.942 124.195 121.300 -0.077 0.000 2.446 141 W HA 0.105 4.735 4.660 -0.050 0.000 0.316 141 W C -0.220 176.258 176.519 -0.069 0.000 1.376 141 W CA -0.093 57.204 57.345 -0.080 0.000 1.300 141 W CB 0.249 29.619 29.460 -0.151 0.000 1.351 141 W HN -0.262 nan 8.180 nan 0.000 0.530 142 K N 4.599 124.962 120.400 -0.062 0.000 2.123 142 K HA 0.487 4.777 4.320 -0.051 0.000 0.259 142 K C 0.555 177.169 176.600 0.023 0.000 0.960 142 K CA -0.578 55.717 56.287 0.014 0.000 0.872 142 K CB 1.447 33.927 32.500 -0.034 0.000 1.079 142 K HN 0.590 nan 8.250 nan 0.000 0.440 143 G N 0.474 109.341 108.800 0.111 0.000 2.588 143 G HA2 0.041 3.971 3.960 -0.051 0.000 0.278 143 G HA3 0.041 3.971 3.960 -0.051 0.000 0.278 143 G C 0.717 175.815 174.900 0.330 0.000 1.307 143 G CA -0.209 45.017 45.100 0.209 0.000 1.016 143 G HN 0.740 nan 8.290 nan 0.000 0.503 144 Y N -1.980 118.684 120.300 0.607 0.000 2.403 144 Y HA -0.025 4.495 4.550 -0.051 0.000 0.291 144 Y C 2.242 178.247 175.900 0.175 0.000 1.143 144 Y CA 1.457 59.770 58.100 0.356 0.000 1.257 144 Y CB -0.405 38.291 38.460 0.393 0.000 0.984 144 Y HN 0.344 nan 8.280 nan 0.000 0.550 145 T N -3.595 110.729 114.554 -0.382 0.000 3.105 145 T HA 0.481 4.801 4.350 -0.051 0.000 0.253 145 T C 1.424 176.053 174.700 -0.119 0.000 1.047 145 T CA 0.135 62.044 62.100 -0.318 0.000 0.944 145 T CB -0.080 68.507 68.868 -0.468 0.000 1.016 145 T HN 0.867 nan 8.240 nan 0.000 0.544 146 G N 1.324 110.098 108.800 -0.045 0.000 2.132 146 G HA2 -0.211 3.718 3.960 -0.051 0.000 0.234 146 G HA3 -0.211 3.718 3.960 -0.051 0.000 0.234 146 G C -0.163 174.733 174.900 -0.005 0.000 0.989 146 G CA -0.105 44.985 45.100 -0.018 0.000 0.676 146 G HN 0.655 nan 8.290 nan 0.000 0.522 147 K N 0.654 121.058 120.400 0.007 0.000 2.098 147 K HA 0.612 4.901 4.320 -0.051 0.000 0.258 147 K C 0.510 177.145 176.600 0.060 0.000 0.973 147 K CA -0.486 55.816 56.287 0.025 0.000 0.898 147 K CB 1.261 33.773 32.500 0.019 0.000 1.057 147 K HN 0.124 nan 8.250 nan 0.000 0.447 148 S N 1.680 117.412 115.700 0.052 0.000 2.579 148 S HA 0.126 4.566 4.470 -0.051 0.000 0.275 148 S C 0.437 175.079 174.600 0.070 0.000 1.345 148 S CA -0.556 57.682 58.200 0.063 0.000 1.031 148 S CB 0.271 63.495 63.200 0.040 0.000 0.892 148 S HN 0.301 nan 8.310 nan 0.000 0.529 149 I N 3.141 123.749 120.570 0.063 0.000 2.496 149 I HA 0.086 4.226 4.170 -0.051 0.000 0.285 149 I C 1.681 177.807 176.117 0.015 0.000 1.080 149 I CA 0.318 61.638 61.300 0.033 0.000 1.404 149 I CB 0.427 38.399 38.000 -0.047 0.000 1.403 149 I HN 0.872 nan 8.210 nan 0.000 0.539 150 T N 0.677 115.251 114.554 0.034 0.000 2.969 150 T HA 0.246 4.566 4.350 -0.051 0.000 0.250 150 T C 0.205 174.942 174.700 0.061 0.000 1.021 150 T CA -0.157 61.971 62.100 0.047 0.000 1.003 150 T CB 0.165 69.074 68.868 0.069 0.000 1.040 150 T HN 0.477 nan 8.240 nan 0.000 0.492 151 D N 0.222 120.641 120.400 0.032 0.000 2.896 151 D HA 0.625 5.235 4.640 -0.051 0.000 0.241 151 D C -1.407 174.840 176.300 -0.089 0.000 1.188 151 D CA -0.418 53.612 54.000 0.051 0.000 0.879 151 D CB 2.278 43.099 40.800 0.035 0.000 1.553 151 D HN 0.204 nan 8.370 nan 0.000 0.515 152 I N 2.418 122.945 120.570 -0.072 0.000 2.433 152 I HA 0.433 4.573 4.170 -0.051 0.000 0.292 152 I C -0.927 175.033 176.117 -0.262 0.000 1.001 152 I CA -0.767 60.404 61.300 -0.215 0.000 1.119 152 I CB 1.466 39.350 38.000 -0.193 0.000 1.289 152 I HN 0.231 nan 8.210 nan 0.000 0.438 153 I N 5.661 125.974 120.570 -0.428 0.000 2.411 153 I HA 0.259 4.398 4.170 -0.051 0.000 0.284 153 I C -0.169 175.772 176.117 -0.292 0.000 1.012 153 I CA -0.334 60.725 61.300 -0.401 0.000 1.119 153 I CB 1.209 38.861 38.000 -0.580 0.000 1.261 153 I HN 0.417 nan 8.210 nan 0.000 0.448 154 N N 6.488 124.959 118.700 -0.381 0.000 2.458 154 N HA 0.471 5.181 4.740 -0.051 0.000 0.270 154 N C -0.999 174.458 175.510 -0.088 0.000 1.102 154 N CA -0.004 52.906 53.050 -0.234 0.000 0.967 154 N CB 0.690 39.004 38.487 -0.288 0.000 1.078 154 N HN 0.474 nan 8.380 nan 0.000 0.471 155 I N 2.786 123.343 120.570 -0.021 0.000 2.382 155 I HA 0.612 4.752 4.170 -0.051 0.000 0.286 155 I C 0.592 176.692 176.117 -0.029 0.000 1.002 155 I CA -0.538 60.753 61.300 -0.015 0.000 1.135 155 I CB 1.420 39.420 38.000 0.001 0.000 1.288 155 I HN 0.625 nan 8.210 nan 0.000 0.448 156 G N 6.068 114.860 108.800 -0.013 0.000 2.368 156 G HA2 0.565 4.495 3.960 -0.051 0.000 0.293 156 G HA3 0.565 4.495 3.960 -0.051 0.000 0.293 156 G C -2.144 172.758 174.900 0.003 0.000 1.467 156 G CA -0.476 44.613 45.100 -0.018 0.000 0.804 156 G HN 0.496 nan 8.290 nan 0.000 0.535 157 I N -0.214 120.349 120.570 -0.011 0.000 2.865 157 I HA 0.637 4.776 4.170 -0.051 0.000 0.302 157 I C 1.098 177.198 176.117 -0.027 0.000 1.140 157 I CA 0.775 62.070 61.300 -0.009 0.000 1.021 157 I CB 2.003 39.996 38.000 -0.011 0.000 1.233 157 I HN 1.925 nan 8.210 nan 0.000 0.427 158 G N 3.893 112.668 108.800 -0.042 0.000 2.634 158 G HA2 -0.365 3.565 3.960 -0.051 0.000 0.318 158 G HA3 -0.365 3.565 3.960 -0.051 0.000 0.318 158 G C 0.957 175.801 174.900 -0.093 0.000 1.207 158 G CA 0.584 45.639 45.100 -0.076 0.000 0.987 158 G HN 1.320 nan 8.290 nan 0.000 0.547 159 G N -0.627 108.120 108.800 -0.089 0.000 2.479 159 G HA2 0.098 4.028 3.960 -0.051 0.000 0.220 159 G HA3 0.098 4.028 3.960 -0.051 0.000 0.220 159 G C 1.732 176.596 174.900 -0.060 0.000 1.115 159 G CA 1.950 46.998 45.100 -0.087 0.000 0.757 159 G HN 1.194 nan 8.290 nan 0.000 0.560 160 S N -0.652 115.028 115.700 -0.033 0.000 2.597 160 S HA 0.189 4.629 4.470 -0.051 0.000 0.224 160 S C 1.064 175.658 174.600 -0.009 0.000 0.955 160 S CA 0.575 58.762 58.200 -0.022 0.000 0.933 160 S CB 0.297 63.505 63.200 0.012 0.000 0.788 160 S HN 0.643 nan 8.310 nan 0.000 0.488 161 D N 0.044 120.428 120.400 -0.027 0.000 2.954 161 D HA 0.113 4.723 4.640 -0.051 0.000 0.266 161 D C 1.536 177.760 176.300 -0.127 0.000 1.277 161 D CA -0.152 53.840 54.000 -0.012 0.000 1.130 161 D CB -0.518 40.288 40.800 0.010 0.000 1.440 161 D HN 0.067 nan 8.370 nan 0.000 0.427 162 L N 1.077 122.229 121.223 -0.118 0.000 2.083 162 L HA 0.258 4.568 4.340 -0.051 0.000 0.209 162 L C 2.122 178.919 176.870 -0.121 0.000 1.083 162 L CA 2.336 57.099 54.840 -0.128 0.000 0.752 162 L CB -1.102 40.902 42.059 -0.092 0.000 0.899 162 L HN 0.309 nan 8.230 nan 0.000 0.433 163 G N -0.254 108.509 108.800 -0.061 0.000 2.484 163 G HA2 -0.205 3.724 3.960 -0.051 0.000 0.215 163 G HA3 -0.205 3.724 3.960 -0.051 0.000 0.215 163 G C -0.604 174.065 174.900 -0.386 0.000 1.219 163 G CA 0.858 45.796 45.100 -0.270 0.000 0.791 163 G HN 0.337 nan 8.290 nan 0.000 0.550 164 P HA -0.090 nan 4.420 nan 0.000 0.216 164 P C 2.037 179.028 177.300 -0.515 0.000 1.153 164 P CA 0.677 63.652 63.100 -0.208 0.000 0.858 164 P CB -0.103 31.637 31.700 0.068 0.000 0.789 165 L N -1.264 119.363 121.223 -0.993 0.000 1.994 165 L HA -0.125 4.184 4.340 -0.051 0.000 0.208 165 L C 2.275 178.775 176.870 -0.616 0.000 1.071 165 L CA 2.039 56.079 54.840 -1.334 0.000 0.745 165 L CB -1.400 40.004 42.059 -1.091 0.000 0.892 165 L HN -0.091 nan 8.230 nan 0.000 0.431 166 M N -1.100 118.223 119.600 -0.462 0.000 2.108 166 M HA -0.167 4.282 4.480 -0.051 0.000 0.261 166 M C 2.134 178.271 176.300 -0.271 0.000 1.066 166 M CA 2.142 57.233 55.300 -0.348 0.000 1.107 166 M CB -0.449 31.924 32.600 -0.377 0.000 1.356 166 M HN 0.224 nan 8.290 nan 0.000 0.406 167 V N 0.627 120.356 119.914 -0.308 0.000 2.379 167 V HA -0.225 3.865 4.120 -0.051 0.000 0.245 167 V C 2.585 178.625 176.094 -0.090 0.000 1.044 167 V CA 2.163 64.338 62.300 -0.208 0.000 1.036 167 V CB -1.388 30.280 31.823 -0.257 0.000 0.664 167 V HN 0.671 nan 8.190 nan 0.000 0.453 168 T N -2.237 112.274 114.554 -0.071 0.000 2.788 168 T HA -0.185 4.134 4.350 -0.051 0.000 0.268 168 T C 1.724 176.464 174.700 0.066 0.000 1.044 168 T CA 1.266 63.405 62.100 0.065 0.000 1.139 168 T CB -0.277 68.643 68.868 0.086 0.000 0.867 168 T HN 0.388 nan 8.240 nan 0.000 0.454 169 E N 1.890 122.087 120.200 -0.004 0.000 2.051 169 E HA 0.013 4.333 4.350 -0.051 0.000 0.192 169 E C 2.637 179.319 176.600 0.137 0.000 0.991 169 E CA 1.425 57.882 56.400 0.095 0.000 0.799 169 E CB -0.753 28.970 29.700 0.038 0.000 0.748 169 E HN 0.686 nan 8.360 nan 0.000 0.449 170 A N 0.614 123.469 122.820 0.058 0.000 2.015 170 A HA -0.053 4.236 4.320 -0.051 0.000 0.219 170 A C 1.983 179.531 177.584 -0.060 0.000 1.163 170 A CA 0.784 52.864 52.037 0.072 0.000 0.646 170 A CB -0.230 18.799 19.000 0.049 0.000 0.806 170 A HN 0.170 nan 8.150 nan 0.000 0.448 171 L N -1.161 120.031 121.223 -0.050 0.000 2.872 171 L HA 0.152 4.462 4.340 -0.051 0.000 0.245 171 L C 1.670 178.508 176.870 -0.053 0.000 1.211 171 L CA -0.200 54.643 54.840 0.004 0.000 1.013 171 L CB 0.164 42.235 42.059 0.021 0.000 1.326 171 L HN 0.156 nan 8.230 nan 0.000 0.525 172 K N 1.996 122.266 120.400 -0.217 0.000 2.089 172 K HA -0.149 4.141 4.320 -0.051 0.000 0.210 172 K C -0.754 175.696 176.600 -0.250 0.000 1.048 172 K CA 1.864 58.063 56.287 -0.146 0.000 0.926 172 K CB -0.961 31.523 32.500 -0.027 0.000 0.714 172 K HN 0.134 nan 8.250 nan 0.000 0.448 173 P HA -0.103 nan 4.420 nan 0.000 0.228 173 P C 0.060 177.006 177.300 -0.590 0.000 1.151 173 P CA 1.094 63.889 63.100 -0.509 0.000 0.770 173 P CB -0.019 31.237 31.700 -0.739 0.000 0.786 174 Y N -1.028 119.111 120.300 -0.268 0.000 2.493 174 Y HA 0.114 4.634 4.550 -0.051 0.000 0.275 174 Y C 1.767 177.562 175.900 -0.176 0.000 1.183 174 Y CA 0.142 58.069 58.100 -0.288 0.000 1.258 174 Y CB -0.346 37.764 38.460 -0.583 0.000 1.108 174 Y HN 0.033 nan 8.280 nan 0.000 0.521 175 S N -1.191 114.414 115.700 -0.157 0.000 2.557 175 S HA 0.116 4.555 4.470 -0.051 0.000 0.223 175 S C 0.406 174.885 174.600 -0.202 0.000 0.969 175 S CA -0.675 57.331 58.200 -0.323 0.000 0.927 175 S CB -0.130 62.578 63.200 -0.820 0.000 0.806 175 S HN 0.144 nan 8.310 nan 0.000 0.489 176 K N 1.898 122.241 120.400 -0.095 0.000 2.484 176 K HA 0.408 4.698 4.320 -0.051 0.000 0.280 176 K C 1.326 177.908 176.600 -0.030 0.000 1.013 176 K CA 1.327 57.583 56.287 -0.052 0.000 1.029 176 K CB -0.408 32.074 32.500 -0.030 0.000 0.902 176 K HN 0.468 nan 8.250 nan 0.000 0.481 177 G N 2.120 110.904 108.800 -0.027 0.000 2.176 177 G HA2 -0.209 3.721 3.960 -0.051 0.000 0.253 177 G HA3 -0.209 3.721 3.960 -0.051 0.000 0.253 177 G C 0.348 175.234 174.900 -0.022 0.000 0.979 177 G CA -0.058 45.034 45.100 -0.015 0.000 0.641 177 G HN 0.989 nan 8.290 nan 0.000 0.530 178 G N 0.319 109.091 108.800 -0.047 0.000 2.434 178 G HA2 0.757 4.687 3.960 -0.051 0.000 0.330 178 G HA3 0.757 4.687 3.960 -0.051 0.000 0.330 178 G C -1.809 173.098 174.900 0.011 0.000 1.155 178 G CA -0.741 44.335 45.100 -0.040 0.000 0.917 178 G HN 0.243 nan 8.290 nan 0.000 0.493 179 P HA 0.197 nan 4.420 nan 0.000 0.272 179 P C -0.116 177.273 177.300 0.149 0.000 1.223 179 P CA -0.402 62.735 63.100 0.062 0.000 0.784 179 P CB 1.133 32.837 31.700 0.007 0.000 0.923 180 R N 0.197 120.765 120.500 0.113 0.000 2.623 180 R HA 0.293 4.603 4.340 -0.051 0.000 0.271 180 R C -0.036 176.235 176.300 -0.048 0.000 1.043 180 R CA -0.178 55.954 56.100 0.054 0.000 1.083 180 R CB 0.223 30.564 30.300 0.069 0.000 0.974 180 R HN 0.291 nan 8.270 nan 0.000 0.436 181 V N 4.039 123.755 119.914 -0.331 0.000 2.555 181 V HA 0.491 4.581 4.120 -0.051 0.000 0.302 181 V C -1.521 174.253 176.094 -0.533 0.000 1.038 181 V CA -0.633 61.412 62.300 -0.425 0.000 0.887 181 V CB 1.182 32.642 31.823 -0.605 0.000 0.991 181 V HN 0.661 nan 8.190 nan 0.000 0.434 182 W N 5.030 126.006 121.300 -0.539 0.000 2.844 182 W HA 0.721 5.351 4.660 -0.050 0.000 0.340 182 W C -1.116 174.999 176.519 -0.674 0.000 1.093 182 W CA -0.753 56.355 57.345 -0.395 0.000 1.212 182 W CB 1.704 30.992 29.460 -0.286 0.000 1.422 182 W HN 0.384 nan 8.180 nan 0.000 0.515 183 F N 2.083 122.073 119.950 0.067 0.000 2.460 183 F HA 0.569 5.066 4.527 -0.050 0.000 0.341 183 F C -0.254 175.446 175.800 -0.166 0.000 1.130 183 F CA -1.167 56.813 58.000 -0.032 0.000 0.962 183 F CB 1.207 40.189 39.000 -0.030 0.000 1.171 183 F HN -0.174 nan 8.300 nan 0.000 0.436 184 V N 2.905 122.745 119.914 -0.124 0.000 2.417 184 V HA 0.482 4.571 4.120 -0.051 0.000 0.291 184 V C 0.114 176.114 176.094 -0.156 0.000 1.024 184 V CA 0.016 62.063 62.300 -0.422 0.000 0.861 184 V CB 1.496 33.161 31.823 -0.263 0.000 0.985 184 V HN 0.947 nan 8.190 nan 0.000 0.436 185 S N 2.743 118.413 115.700 -0.049 0.000 3.330 185 S HA 0.144 4.584 4.470 -0.051 0.000 0.259 185 S C 0.615 175.315 174.600 0.167 0.000 1.095 185 S CA -0.212 58.059 58.200 0.119 0.000 0.841 185 S CB -0.145 63.153 63.200 0.163 0.000 0.890 185 S HN 0.539 nan 8.310 nan 0.000 0.446 186 N N 1.651 120.562 118.700 0.351 0.000 2.454 186 N HA 0.179 4.888 4.740 -0.051 0.000 0.254 186 N C 0.742 176.324 175.510 0.121 0.000 1.228 186 N CA -0.048 53.106 53.050 0.174 0.000 0.900 186 N CB 0.920 39.465 38.487 0.098 0.000 1.089 186 N HN 0.338 nan 8.380 nan 0.000 0.449 187 I N 1.845 122.449 120.570 0.056 0.000 2.493 187 I HA -0.108 4.032 4.170 -0.051 0.000 0.254 187 I C 0.313 176.454 176.117 0.040 0.000 1.160 187 I CA 0.597 61.918 61.300 0.035 0.000 1.445 187 I CB -0.593 37.415 38.000 0.013 0.000 1.086 187 I HN 0.566 nan 8.210 nan 0.000 0.433 188 D N 0.683 121.107 120.400 0.040 0.000 2.662 188 D HA -0.070 4.540 4.640 -0.051 0.000 0.237 188 D C 1.568 177.902 176.300 0.056 0.000 1.154 188 D CA 0.925 54.946 54.000 0.034 0.000 0.861 188 D CB 0.718 41.527 40.800 0.015 0.000 1.146 188 D HN 0.363 nan 8.370 nan 0.000 0.518 189 G N 3.225 112.049 108.800 0.039 0.000 2.479 189 G HA2 -0.270 3.660 3.960 -0.051 0.000 0.220 189 G HA3 -0.270 3.660 3.960 -0.051 0.000 0.220 189 G C 1.509 176.437 174.900 0.047 0.000 1.115 189 G CA 1.033 46.155 45.100 0.038 0.000 0.757 189 G HN 0.586 nan 8.290 nan 0.000 0.560 190 T N -0.420 114.164 114.554 0.051 0.000 2.685 190 T HA -0.203 4.116 4.350 -0.051 0.000 0.268 190 T C 1.876 176.645 174.700 0.115 0.000 1.034 190 T CA 1.593 63.728 62.100 0.058 0.000 1.149 190 T CB -0.372 68.517 68.868 0.035 0.000 0.860 190 T HN 0.611 nan 8.240 nan 0.000 0.449 191 H N -0.394 118.682 119.070 0.011 0.000 2.270 191 H HA 0.026 4.552 4.556 -0.050 0.000 0.299 191 H C 2.452 177.781 175.328 0.002 0.000 1.077 191 H CA 1.348 57.409 56.048 0.021 0.000 1.294 191 H CB -0.121 29.657 29.762 0.028 0.000 1.371 191 H HN 0.260 nan 8.280 nan 0.000 0.491 192 I N 0.344 120.945 120.570 0.051 0.000 2.315 192 I HA -0.203 3.937 4.170 -0.051 0.000 0.248 192 I C 2.523 178.576 176.117 -0.106 0.000 1.117 192 I CA 1.063 62.319 61.300 -0.075 0.000 1.404 192 I CB -0.203 37.749 38.000 -0.080 0.000 1.071 192 I HN 0.345 nan 8.210 nan 0.000 0.419 193 A N 1.739 124.532 122.820 -0.046 0.000 1.865 193 A HA -0.284 4.006 4.320 -0.051 0.000 0.217 193 A C 2.339 179.890 177.584 -0.056 0.000 1.191 193 A CA 2.247 54.251 52.037 -0.054 0.000 0.623 193 A CB -0.749 18.248 19.000 -0.004 0.000 0.826 193 A HN 0.601 nan 8.150 nan 0.000 0.444 194 K N -1.198 119.202 120.400 0.000 0.000 2.217 194 K HA -0.068 4.221 4.320 -0.051 0.000 0.202 194 K C 1.661 178.251 176.600 -0.017 0.000 1.051 194 K CA 1.739 58.041 56.287 0.024 0.000 0.952 194 K CB -0.628 31.922 32.500 0.084 0.000 0.736 194 K HN 0.309 nan 8.250 nan 0.000 0.453 195 T N 2.348 116.858 114.554 -0.073 0.000 2.701 195 T HA -0.002 4.317 4.350 -0.051 0.000 0.263 195 T C 1.881 176.285 174.700 -0.493 0.000 1.040 195 T CA 1.218 63.169 62.100 -0.248 0.000 1.147 195 T CB -0.176 68.567 68.868 -0.210 0.000 0.865 195 T HN 0.131 nan 8.240 nan 0.000 0.426 196 L N 0.952 121.897 121.223 -0.465 0.000 2.191 196 L HA -0.034 4.275 4.340 -0.051 0.000 0.212 196 L C 2.981 179.658 176.870 -0.322 0.000 1.103 196 L CA 0.862 55.296 54.840 -0.677 0.000 0.769 196 L CB -0.675 40.758 42.059 -1.043 0.000 0.908 196 L HN 0.242 nan 8.230 nan 0.000 0.438 197 A N -0.091 122.626 122.820 -0.171 0.000 2.019 197 A HA -0.152 4.137 4.320 -0.051 0.000 0.219 197 A C 2.148 179.727 177.584 -0.008 0.000 1.164 197 A CA 1.874 53.898 52.037 -0.021 0.000 0.644 197 A CB -0.383 18.618 19.000 0.002 0.000 0.805 197 A HN 0.485 nan 8.150 nan 0.000 0.449 198 S N -1.165 114.470 115.700 -0.109 0.000 2.582 198 S HA 0.593 5.033 4.470 -0.051 0.000 0.234 198 S C 0.015 174.540 174.600 -0.124 0.000 0.961 198 S CA -0.416 57.743 58.200 -0.067 0.000 0.953 198 S CB -0.259 62.950 63.200 0.013 0.000 0.800 198 S HN 0.323 nan 8.310 nan 0.000 0.471 199 L N 0.735 121.897 121.223 -0.102 0.000 2.354 199 L HA 0.628 4.938 4.340 -0.051 0.000 0.264 199 L C -0.174 176.853 176.870 0.261 0.000 1.008 199 L CA -0.664 54.156 54.840 -0.033 0.000 0.819 199 L CB 2.140 44.048 42.059 -0.251 0.000 1.339 199 L HN 0.096 nan 8.230 nan 0.000 0.420 200 S N 0.956 116.797 115.700 0.235 0.000 2.462 200 S HA 0.439 4.879 4.470 -0.051 0.000 0.294 200 S C -1.956 172.842 174.600 0.331 0.000 1.144 200 S CA -1.528 56.819 58.200 0.245 0.000 1.088 200 S CB 1.490 64.775 63.200 0.141 0.000 1.009 200 S HN 0.342 nan 8.310 nan 0.000 0.484 201 P HA -0.044 nan 4.420 nan 0.000 0.222 201 P C 0.676 178.213 177.300 0.394 0.000 1.147 201 P CA 0.966 64.178 63.100 0.187 0.000 0.790 201 P CB 0.126 31.642 31.700 -0.307 0.000 0.780 202 E N -1.058 119.325 120.200 0.305 0.000 2.208 202 E HA -0.069 4.251 4.350 -0.051 0.000 0.193 202 E C 0.897 177.714 176.600 0.362 0.000 0.988 202 E CA 1.583 58.129 56.400 0.244 0.000 0.828 202 E CB -0.300 29.397 29.700 -0.005 0.000 0.763 202 E HN 0.380 nan 8.360 nan 0.000 0.478 203 T N -2.817 111.921 114.554 0.307 0.000 3.209 203 T HA 0.238 4.557 4.350 -0.051 0.000 0.295 203 T C 0.236 175.042 174.700 0.176 0.000 0.977 203 T CA -0.514 61.720 62.100 0.223 0.000 0.922 203 T CB 0.722 69.668 68.868 0.129 0.000 1.152 203 T HN -0.208 nan 8.240 nan 0.000 0.527 204 S N 1.645 117.488 115.700 0.238 0.000 2.451 204 S HA 0.715 5.155 4.470 -0.051 0.000 0.301 204 S C -0.875 173.720 174.600 -0.009 0.000 1.116 204 S CA -0.732 57.469 58.200 0.001 0.000 1.093 204 S CB 1.643 64.786 63.200 -0.095 0.000 1.017 204 S HN 0.512 nan 8.310 nan 0.000 0.482 205 L N 3.883 124.951 121.223 -0.258 0.000 2.333 205 L HA 0.645 4.955 4.340 -0.051 0.000 0.280 205 L C -1.655 174.920 176.870 -0.492 0.000 1.004 205 L CA -0.606 54.075 54.840 -0.265 0.000 0.820 205 L CB 0.592 42.520 42.059 -0.220 0.000 1.247 205 L HN 0.520 nan 8.230 nan 0.000 0.416 206 F N 5.400 125.103 119.950 -0.412 0.000 2.404 206 F HA 0.483 4.979 4.527 -0.051 0.000 0.339 206 F C 0.151 175.813 175.800 -0.230 0.000 1.105 206 F CA -0.371 57.383 58.000 -0.411 0.000 1.087 206 F CB 1.265 39.830 39.000 -0.726 0.000 1.143 206 F HN 0.208 nan 8.300 nan 0.000 0.491 207 I N 5.192 125.760 120.570 -0.003 0.000 2.354 207 I HA 0.254 4.394 4.170 -0.051 0.000 0.286 207 I C -0.778 175.370 176.117 0.052 0.000 1.007 207 I CA -0.582 60.716 61.300 -0.004 0.000 1.167 207 I CB 0.957 38.892 38.000 -0.108 0.000 1.320 207 I HN 0.310 nan 8.210 nan 0.000 0.458 208 I N 6.012 126.659 120.570 0.129 0.000 2.281 208 I HA 0.300 4.439 4.170 -0.051 0.000 0.293 208 I C 0.715 176.902 176.117 0.116 0.000 1.085 208 I CA -0.227 61.121 61.300 0.080 0.000 1.257 208 I CB 0.646 38.681 38.000 0.058 0.000 1.430 208 I HN 0.512 nan 8.210 nan 0.000 0.489 209 A N 4.980 127.820 122.820 0.033 0.000 2.280 209 A HA 0.604 4.894 4.320 -0.051 0.000 0.320 209 A C 0.201 177.823 177.584 0.063 0.000 1.366 209 A CA -0.309 51.769 52.037 0.068 0.000 0.938 209 A CB 0.569 19.579 19.000 0.017 0.000 1.157 209 A HN 0.629 nan 8.150 nan 0.000 0.536 210 S N 2.112 117.923 115.700 0.186 0.000 2.599 210 S HA 0.251 4.690 4.470 -0.051 0.000 0.269 210 S C 0.627 175.379 174.600 0.253 0.000 1.135 210 S CA -0.536 57.750 58.200 0.143 0.000 1.027 210 S CB 0.941 64.081 63.200 -0.100 0.000 1.129 210 S HN 0.792 nan 8.310 nan 0.000 0.458 211 K N 2.145 122.689 120.400 0.240 0.000 2.001 211 K HA -0.144 4.146 4.320 -0.051 0.000 0.214 211 K C 1.894 178.442 176.600 -0.087 0.000 1.050 211 K CA 2.657 58.938 56.287 -0.010 0.000 0.934 211 K CB -0.453 32.082 32.500 0.059 0.000 0.718 211 K HN 0.783 nan 8.250 nan 0.000 0.443 212 T N -2.494 112.060 114.554 0.001 0.000 2.985 212 T HA -0.077 4.243 4.350 -0.051 0.000 0.266 212 T C 0.981 175.751 174.700 0.116 0.000 1.076 212 T CA 0.687 62.794 62.100 0.012 0.000 1.135 212 T CB -0.393 68.477 68.868 0.004 0.000 0.890 212 T HN 0.381 nan 8.240 nan 0.000 0.480 213 F N 2.224 122.130 119.950 -0.073 0.000 3.093 213 F HA -0.293 4.203 4.527 -0.050 0.000 0.287 213 F C 1.107 176.870 175.800 -0.062 0.000 0.882 213 F CA 1.018 58.971 58.000 -0.078 0.000 1.063 213 F CB -1.571 37.380 39.000 -0.082 0.000 1.097 213 F HN 0.542 nan 8.300 nan 0.000 0.604 214 T N -5.462 109.078 114.554 -0.024 0.000 3.009 214 T HA 0.153 4.473 4.350 -0.051 0.000 0.267 214 T C 0.584 175.246 174.700 -0.062 0.000 0.942 214 T CA 0.540 62.623 62.100 -0.028 0.000 0.883 214 T CB 0.120 68.998 68.868 0.017 0.000 1.192 214 T HN 0.087 nan 8.240 nan 0.000 0.524 215 T N 3.297 117.800 114.554 -0.086 0.000 2.866 215 T HA 0.035 4.355 4.350 -0.051 0.000 0.293 215 T C 1.237 175.884 174.700 -0.088 0.000 1.005 215 T CA 0.221 62.276 62.100 -0.075 0.000 1.162 215 T CB 1.245 70.067 68.868 -0.077 0.000 0.968 215 T HN 0.448 nan 8.240 nan 0.000 0.530 216 Q N 2.655 122.423 119.800 -0.053 0.000 2.061 216 Q HA -0.204 4.106 4.340 -0.051 0.000 0.204 216 Q C 1.793 177.760 176.000 -0.053 0.000 0.984 216 Q CA 1.869 57.645 55.803 -0.045 0.000 0.846 216 Q CB 0.049 28.775 28.738 -0.020 0.000 0.902 216 Q HN 0.750 nan 8.270 nan 0.000 0.421 217 E N -0.379 119.793 120.200 -0.047 0.000 2.058 217 E HA -0.166 4.153 4.350 -0.051 0.000 0.194 217 E C 2.033 178.593 176.600 -0.067 0.000 0.997 217 E CA 2.039 58.416 56.400 -0.039 0.000 0.801 217 E CB -0.228 29.459 29.700 -0.022 0.000 0.746 217 E HN 0.341 nan 8.360 nan 0.000 0.450 218 T N 0.972 115.463 114.554 -0.106 0.000 2.737 218 T HA -0.088 4.231 4.350 -0.051 0.000 0.265 218 T C 1.744 176.299 174.700 -0.241 0.000 1.038 218 T CA 0.868 62.868 62.100 -0.166 0.000 1.144 218 T CB -0.094 68.651 68.868 -0.204 0.000 0.866 218 T HN 0.033 nan 8.240 nan 0.000 0.434 219 I N 1.750 122.163 120.570 -0.262 0.000 2.252 219 I HA -0.108 4.031 4.170 -0.051 0.000 0.245 219 I C 2.616 178.657 176.117 -0.126 0.000 1.102 219 I CA 1.411 62.541 61.300 -0.283 0.000 1.385 219 I CB -1.841 36.023 38.000 -0.226 0.000 1.064 219 I HN 0.262 nan 8.210 nan 0.000 0.414 220 T N 1.436 115.946 114.554 -0.075 0.000 2.708 220 T HA -0.147 4.173 4.350 -0.051 0.000 0.266 220 T C 1.799 176.486 174.700 -0.022 0.000 1.037 220 T CA 1.419 63.503 62.100 -0.026 0.000 1.146 220 T CB -0.263 68.595 68.868 -0.018 0.000 0.865 220 T HN 0.258 nan 8.240 nan 0.000 0.435 221 N N 1.327 120.000 118.700 -0.045 0.000 2.104 221 N HA -0.057 4.652 4.740 -0.051 0.000 0.190 221 N C 2.139 177.628 175.510 -0.036 0.000 1.024 221 N CA 1.438 54.463 53.050 -0.041 0.000 0.853 221 N CB -0.575 37.882 38.487 -0.050 0.000 1.008 221 N HN 0.433 nan 8.380 nan 0.000 0.424 222 A N 1.311 124.091 122.820 -0.066 0.000 1.877 222 A HA -0.156 4.134 4.320 -0.051 0.000 0.216 222 A C 2.099 179.782 177.584 0.165 0.000 1.186 222 A CA 1.481 53.509 52.037 -0.015 0.000 0.620 222 A CB -0.537 18.259 19.000 -0.340 0.000 0.822 222 A HN 0.368 nan 8.150 nan 0.000 0.443 223 E N -0.998 119.302 120.200 0.168 0.000 2.106 223 E HA -0.118 4.201 4.350 -0.051 0.000 0.192 223 E C 2.051 178.696 176.600 0.075 0.000 0.984 223 E CA 1.470 57.975 56.400 0.174 0.000 0.806 223 E CB -0.275 29.508 29.700 0.140 0.000 0.750 223 E HN 0.597 nan 8.360 nan 0.000 0.458 224 T N 0.869 115.453 114.554 0.050 0.000 2.746 224 T HA -0.157 4.163 4.350 -0.051 0.000 0.267 224 T C 1.999 176.736 174.700 0.061 0.000 1.039 224 T CA 1.211 63.336 62.100 0.043 0.000 1.142 224 T CB -0.216 68.660 68.868 0.013 0.000 0.866 224 T HN 0.250 nan 8.240 nan 0.000 0.444 225 A N 1.533 124.351 122.820 -0.003 0.000 1.883 225 A HA -0.153 4.137 4.320 -0.051 0.000 0.217 225 A C 2.219 179.914 177.584 0.184 0.000 1.186 225 A CA 2.074 54.047 52.037 -0.107 0.000 0.624 225 A CB -0.554 18.135 19.000 -0.519 0.000 0.822 225 A HN 0.478 nan 8.150 nan 0.000 0.444 226 K N -0.386 120.086 120.400 0.120 0.000 2.057 226 K HA -0.194 4.095 4.320 -0.051 0.000 0.207 226 K C 2.116 178.775 176.600 0.100 0.000 1.049 226 K CA 1.617 57.883 56.287 -0.034 0.000 0.931 226 K CB -0.164 32.097 32.500 -0.399 0.000 0.714 226 K HN 0.647 nan 8.250 nan 0.000 0.440 227 E N -0.444 119.806 120.200 0.083 0.000 2.051 227 E HA -0.239 4.081 4.350 -0.051 0.000 0.192 227 E C 1.787 178.464 176.600 0.129 0.000 0.991 227 E CA 1.458 57.901 56.400 0.070 0.000 0.799 227 E CB -0.268 29.468 29.700 0.060 0.000 0.748 227 E HN 0.509 nan 8.360 nan 0.000 0.449 228 W N 0.461 121.771 121.300 0.016 0.000 2.338 228 W HA -0.254 4.376 4.660 -0.050 0.000 0.304 228 W C 1.943 178.495 176.519 0.056 0.000 1.212 228 W CA 1.910 59.274 57.345 0.032 0.000 1.264 228 W CB -0.610 28.881 29.460 0.050 0.000 1.142 228 W HN 0.190 nan 8.180 nan 0.000 0.512 229 F N 0.811 120.835 119.950 0.124 0.000 2.102 229 F HA -0.173 4.324 4.527 -0.051 0.000 0.298 229 F C 2.025 177.668 175.800 -0.261 0.000 1.105 229 F CA 2.178 60.114 58.000 -0.106 0.000 1.239 229 F CB -0.792 38.360 39.000 0.253 0.000 0.991 229 F HN -0.163 nan 8.300 nan 0.000 0.474 230 L N -0.065 121.003 121.223 -0.258 0.000 2.291 230 L HA -0.143 4.167 4.340 -0.051 0.000 0.214 230 L C 2.276 178.922 176.870 -0.373 0.000 1.120 230 L CA 1.073 55.687 54.840 -0.376 0.000 0.799 230 L CB -0.672 41.299 42.059 -0.147 0.000 0.925 230 L HN 0.194 nan 8.230 nan 0.000 0.446 231 E N 0.132 120.148 120.200 -0.307 0.000 2.118 231 E HA -0.239 4.080 4.350 -0.051 0.000 0.195 231 E C 2.207 178.606 176.600 -0.335 0.000 0.992 231 E CA 1.412 57.652 56.400 -0.267 0.000 0.804 231 E CB -0.020 29.551 29.700 -0.214 0.000 0.741 231 E HN 0.527 nan 8.360 nan 0.000 0.458 232 A N 0.378 122.899 122.820 -0.498 0.000 1.911 232 A HA 0.195 4.484 4.320 -0.051 0.000 0.212 232 A C 2.196 179.472 177.584 -0.514 0.000 1.189 232 A CA 1.023 52.788 52.037 -0.453 0.000 0.639 232 A CB -0.229 18.474 19.000 -0.495 0.000 0.839 232 A HN 0.277 nan 8.150 nan 0.000 0.449 233 A N -0.613 121.628 122.820 -0.965 0.000 1.970 233 A HA 0.123 4.413 4.320 -0.051 0.000 0.216 233 A C 1.175 178.435 177.584 -0.539 0.000 1.170 233 A CA 1.095 52.431 52.037 -1.169 0.000 0.645 233 A CB -0.362 17.479 19.000 -1.933 0.000 0.816 233 A HN 0.447 nan 8.150 nan 0.000 0.447 234 K N -0.295 119.851 120.400 -0.424 0.000 3.012 234 K HA -0.218 4.072 4.320 -0.051 0.000 0.259 234 K C -0.817 175.681 176.600 -0.169 0.000 0.989 234 K CA 1.087 57.233 56.287 -0.235 0.000 0.728 234 K CB -1.544 30.857 32.500 -0.165 0.000 1.260 234 K HN 0.620 nan 8.250 nan 0.000 0.480 235 D N -1.221 119.067 120.400 -0.186 0.000 2.354 235 D HA 0.223 4.833 4.640 -0.051 0.000 0.230 235 D C -2.206 174.067 176.300 -0.045 0.000 1.361 235 D CA -1.849 52.096 54.000 -0.091 0.000 0.992 235 D CB 1.597 42.364 40.800 -0.055 0.000 1.409 235 D HN -0.274 nan 8.370 nan 0.000 0.573 236 P HA -0.116 nan 4.420 nan 0.000 0.219 236 P C 1.297 178.617 177.300 0.034 0.000 1.146 236 P CA 1.010 64.103 63.100 -0.013 0.000 0.808 236 P CB 0.245 31.920 31.700 -0.042 0.000 0.779 237 S N -0.816 114.911 115.700 0.044 0.000 2.481 237 S HA -0.006 4.434 4.470 -0.051 0.000 0.231 237 S C 1.944 176.627 174.600 0.139 0.000 0.996 237 S CA 0.800 59.041 58.200 0.069 0.000 0.942 237 S CB -1.057 62.173 63.200 0.049 0.000 0.768 237 S HN 0.108 nan 8.310 nan 0.000 0.520 238 A N 1.177 124.117 122.820 0.200 0.000 2.119 238 A HA 0.237 4.526 4.320 -0.051 0.000 0.217 238 A C 2.186 180.065 177.584 0.492 0.000 1.153 238 A CA 0.919 53.176 52.037 0.367 0.000 0.692 238 A CB -0.791 18.418 19.000 0.348 0.000 0.799 238 A HN 0.439 nan 8.150 nan 0.000 0.458 239 V N 0.001 120.138 119.914 0.372 0.000 2.392 239 V HA -0.311 3.778 4.120 -0.051 0.000 0.249 239 V C 2.981 179.264 176.094 0.315 0.000 1.059 239 V CA 1.900 64.354 62.300 0.257 0.000 1.051 239 V CB -1.102 30.740 31.823 0.031 0.000 0.658 239 V HN 0.607 nan 8.190 nan 0.000 0.455 240 A N -0.551 122.421 122.820 0.254 0.000 2.125 240 A HA -0.209 4.081 4.320 -0.051 0.000 0.219 240 A C 2.193 179.988 177.584 0.352 0.000 1.156 240 A CA 1.639 53.833 52.037 0.262 0.000 0.671 240 A CB -0.364 18.732 19.000 0.160 0.000 0.794 240 A HN 0.604 nan 8.150 nan 0.000 0.459 241 K N -1.598 119.010 120.400 0.347 0.000 2.400 241 K HA 0.079 4.369 4.320 -0.051 0.000 0.194 241 K C 0.652 177.425 176.600 0.288 0.000 1.033 241 K CA 0.669 57.145 56.287 0.316 0.000 1.021 241 K CB 0.104 32.715 32.500 0.186 0.000 0.808 241 K HN 0.618 nan 8.250 nan 0.000 0.505 242 H N -1.634 117.632 119.070 0.326 0.000 3.398 242 H HA 0.195 4.720 4.556 -0.051 0.000 0.260 242 H C -0.744 174.519 175.328 -0.108 0.000 1.189 242 H CA -0.035 56.052 56.048 0.065 0.000 1.145 242 H CB 0.734 30.290 29.762 -0.344 0.000 1.599 242 H HN -0.052 nan 8.280 nan 0.000 0.615 243 F N 1.812 121.911 119.950 0.248 0.000 2.539 243 F HA 0.360 4.857 4.527 -0.050 0.000 0.318 243 F C 0.094 176.034 175.800 0.232 0.000 1.135 243 F CA -1.141 57.011 58.000 0.253 0.000 0.915 243 F CB 2.061 41.211 39.000 0.250 0.000 1.176 243 F HN -0.222 nan 8.300 nan 0.000 0.440 244 V N 0.286 120.380 119.914 0.300 0.000 3.074 244 V HA 1.029 5.119 4.120 -0.051 0.000 0.314 244 V C -1.004 175.223 176.094 0.223 0.000 1.117 244 V CA -1.082 61.342 62.300 0.207 0.000 1.014 244 V CB 1.626 33.465 31.823 0.027 0.000 1.057 244 V HN 0.932 nan 8.190 nan 0.000 0.438 245 A N 2.657 125.595 122.820 0.197 0.000 2.371 245 A HA 0.895 5.184 4.320 -0.051 0.000 0.311 245 A C -0.956 176.747 177.584 0.199 0.000 1.068 245 A CA -0.772 51.389 52.037 0.206 0.000 0.744 245 A CB 1.451 20.467 19.000 0.027 0.000 1.239 245 A HN 1.109 nan 8.150 nan 0.000 0.435 246 L N 1.838 123.194 121.223 0.221 0.000 2.316 246 L HA 0.752 5.062 4.340 -0.051 0.000 0.280 246 L C 0.121 177.209 176.870 0.363 0.000 1.006 246 L CA -0.267 54.717 54.840 0.239 0.000 0.836 246 L CB 1.184 43.311 42.059 0.114 0.000 1.221 246 L HN 0.636 nan 8.230 nan 0.000 0.418 247 S N 0.025 115.858 115.700 0.222 0.000 2.615 247 S HA 0.465 4.905 4.470 -0.051 0.000 0.269 247 S C 0.435 174.747 174.600 -0.480 0.000 1.161 247 S CA 0.188 58.362 58.200 -0.044 0.000 0.817 247 S CB 1.923 65.080 63.200 -0.071 0.000 1.131 247 S HN 0.722 nan 8.310 nan 0.000 0.467 248 T N -0.618 113.562 114.554 -0.623 0.000 3.023 248 T HA 0.293 4.613 4.350 -0.051 0.000 0.253 248 T C 0.247 174.751 174.700 -0.326 0.000 1.038 248 T CA 0.039 61.787 62.100 -0.586 0.000 0.962 248 T CB -0.237 68.234 68.868 -0.661 0.000 1.018 248 T HN 0.310 nan 8.240 nan 0.000 0.521 249 N N 1.889 120.438 118.700 -0.251 0.000 2.955 249 N HA 0.257 4.967 4.740 -0.051 0.000 0.242 249 N C 0.851 176.236 175.510 -0.207 0.000 1.123 249 N CA -0.055 52.893 53.050 -0.169 0.000 0.949 249 N CB 0.769 39.211 38.487 -0.074 0.000 1.214 249 N HN 0.190 nan 8.380 nan 0.000 0.504 250 T N 0.473 114.918 114.554 -0.183 0.000 2.699 250 T HA -0.196 4.124 4.350 -0.051 0.000 0.268 250 T C 1.792 176.405 174.700 -0.144 0.000 1.036 250 T CA 1.860 63.857 62.100 -0.172 0.000 1.147 250 T CB -0.015 68.781 68.868 -0.121 0.000 0.862 250 T HN 0.555 nan 8.240 nan 0.000 0.446 251 A N 1.707 124.470 122.820 -0.096 0.000 1.877 251 A HA -0.099 4.191 4.320 -0.051 0.000 0.216 251 A C 2.333 179.892 177.584 -0.042 0.000 1.186 251 A CA 1.215 53.218 52.037 -0.055 0.000 0.620 251 A CB -0.299 18.684 19.000 -0.028 0.000 0.822 251 A HN 0.235 nan 8.150 nan 0.000 0.443 252 K N -0.227 120.151 120.400 -0.038 0.000 2.217 252 K HA 0.007 4.297 4.320 -0.051 0.000 0.202 252 K C 1.945 178.538 176.600 -0.010 0.000 1.051 252 K CA 1.014 57.332 56.287 0.052 0.000 0.952 252 K CB -0.509 32.083 32.500 0.155 0.000 0.736 252 K HN 0.352 nan 8.250 nan 0.000 0.453 253 V N 1.442 121.127 119.914 -0.382 0.000 2.343 253 V HA -0.224 3.866 4.120 -0.051 0.000 0.247 253 V C 2.436 178.445 176.094 -0.141 0.000 1.051 253 V CA 1.630 63.550 62.300 -0.634 0.000 1.036 253 V CB -0.308 31.082 31.823 -0.720 0.000 0.654 253 V HN 0.305 nan 8.190 nan 0.000 0.451 254 K N -0.263 120.081 120.400 -0.092 0.000 2.057 254 K HA -0.209 4.081 4.320 -0.051 0.000 0.206 254 K C 2.264 178.877 176.600 0.022 0.000 1.050 254 K CA 1.627 57.898 56.287 -0.027 0.000 0.935 254 K CB -0.111 32.365 32.500 -0.039 0.000 0.715 254 K HN 0.518 nan 8.250 nan 0.000 0.439 255 E N -0.177 120.051 120.200 0.048 0.000 2.118 255 E HA -0.230 4.089 4.350 -0.051 0.000 0.195 255 E C 1.719 178.389 176.600 0.117 0.000 0.992 255 E CA 1.182 57.626 56.400 0.072 0.000 0.804 255 E CB -0.140 29.612 29.700 0.087 0.000 0.741 255 E HN 0.329 nan 8.360 nan 0.000 0.458 256 F N -0.139 119.848 119.950 0.063 0.000 2.269 256 F HA -0.011 4.486 4.527 -0.050 0.000 0.301 256 F C 1.224 177.033 175.800 0.015 0.000 1.082 256 F CA 1.519 59.572 58.000 0.089 0.000 1.360 256 F CB 0.323 39.495 39.000 0.287 0.000 1.041 256 F HN 0.161 nan 8.300 nan 0.000 0.512 257 G N 1.421 110.197 108.800 -0.038 0.000 2.173 257 G HA2 -0.205 3.725 3.960 -0.051 0.000 0.174 257 G HA3 -0.205 3.725 3.960 -0.051 0.000 0.174 257 G C -0.141 174.729 174.900 -0.049 0.000 1.025 257 G CA -0.075 44.944 45.100 -0.135 0.000 0.706 257 G HN 0.337 nan 8.290 nan 0.000 0.499 258 I N 1.016 121.642 120.570 0.093 0.000 2.392 258 I HA 0.239 4.379 4.170 -0.051 0.000 0.295 258 I C 0.506 176.659 176.117 0.061 0.000 0.985 258 I CA -0.741 60.640 61.300 0.135 0.000 1.221 258 I CB 1.168 39.316 38.000 0.247 0.000 1.366 258 I HN 0.101 nan 8.210 nan 0.000 0.467 259 D N 8.546 128.991 120.400 0.075 0.000 2.583 259 D HA -0.036 4.574 4.640 -0.051 0.000 0.232 259 D C -1.446 174.852 176.300 -0.003 0.000 1.128 259 D CA -0.800 53.225 54.000 0.042 0.000 0.859 259 D CB 1.412 42.258 40.800 0.077 0.000 1.169 259 D HN 0.290 nan 8.370 nan 0.000 0.481 260 P HA -0.165 nan 4.420 nan 0.000 0.218 260 P C 0.981 178.223 177.300 -0.097 0.000 1.148 260 P CA 1.147 64.207 63.100 -0.067 0.000 0.822 260 P CB 0.354 32.022 31.700 -0.053 0.000 0.784 261 Q N -0.765 118.993 119.800 -0.071 0.000 2.436 261 Q HA -0.013 4.297 4.340 -0.051 0.000 0.209 261 Q C 1.169 177.068 176.000 -0.169 0.000 0.965 261 Q CA 0.756 56.498 55.803 -0.100 0.000 0.910 261 Q CB -0.645 28.073 28.738 -0.033 0.000 0.980 261 Q HN 0.188 nan 8.270 nan 0.000 0.491 262 N N -0.707 117.927 118.700 -0.110 0.000 2.268 262 N HA 0.101 4.811 4.740 -0.051 0.000 0.204 262 N C -0.648 174.735 175.510 -0.211 0.000 1.124 262 N CA 0.160 53.149 53.050 -0.102 0.000 0.838 262 N CB 0.344 38.901 38.487 0.116 0.000 0.994 262 N HN 0.254 nan 8.380 nan 0.000 0.489 263 M N 0.710 120.116 119.600 -0.325 0.000 2.149 263 M HA 0.340 4.790 4.480 -0.051 0.000 0.342 263 M C -1.379 174.676 176.300 -0.408 0.000 1.068 263 M CA -0.607 54.543 55.300 -0.250 0.000 0.991 263 M CB 0.532 33.013 32.600 -0.199 0.000 1.596 263 M HN -0.174 nan 8.290 nan 0.000 0.439 264 F N 3.501 123.372 119.950 -0.133 0.000 2.361 264 F HA 0.374 4.871 4.527 -0.050 0.000 0.364 264 F C 0.171 175.912 175.800 -0.098 0.000 1.120 264 F CA -0.570 57.363 58.000 -0.112 0.000 1.102 264 F CB 0.823 39.744 39.000 -0.131 0.000 1.183 264 F HN 0.529 nan 8.300 nan 0.000 0.476 265 E N 3.919 124.083 120.200 -0.060 0.000 2.313 265 E HA 0.493 4.813 4.350 -0.051 0.000 0.272 265 E C -0.596 175.670 176.600 -0.556 0.000 1.038 265 E CA -0.432 55.789 56.400 -0.297 0.000 0.863 265 E CB 1.267 30.749 29.700 -0.363 0.000 1.060 265 E HN 0.546 nan 8.360 nan 0.000 0.402 266 F N -0.782 118.580 119.950 -0.980 0.000 2.876 266 F HA 0.729 5.225 4.527 -0.050 0.000 0.358 266 F C -0.883 174.063 175.800 -1.424 0.000 1.209 266 F CA -1.119 56.001 58.000 -1.468 0.000 1.051 266 F CB 1.282 39.931 39.000 -0.586 0.000 1.474 266 F HN 0.294 nan 8.300 nan 0.000 0.521 267 W N 0.794 121.819 121.300 -0.458 0.000 2.975 267 W HA 0.193 4.823 4.660 -0.051 0.000 0.342 267 W C -0.054 176.046 176.519 -0.699 0.000 1.168 267 W CA -0.372 56.504 57.345 -0.781 0.000 1.141 267 W CB 1.305 29.945 29.460 -1.367 0.000 1.445 267 W HN 0.703 nan 8.180 nan 0.000 0.560 268 D N -0.699 119.510 120.400 -0.318 0.000 2.263 268 D HA -0.203 4.407 4.640 -0.051 0.000 0.208 268 D C 1.499 177.817 176.300 0.030 0.000 0.971 268 D CA 1.225 55.153 54.000 -0.120 0.000 0.867 268 D CB -0.587 40.202 40.800 -0.019 0.000 0.929 268 D HN 0.533 nan 8.370 nan 0.000 0.492 269 W N 0.645 122.061 121.300 0.194 0.000 3.292 269 W HA 0.340 4.969 4.660 -0.051 0.000 0.263 269 W C -0.598 176.043 176.519 0.203 0.000 1.318 269 W CA -0.628 56.800 57.345 0.139 0.000 1.663 269 W CB -0.411 29.087 29.460 0.063 0.000 1.114 269 W HN -0.257 nan 8.180 nan 0.000 0.706 270 V N 2.740 122.852 119.914 0.330 0.000 2.320 270 V HA 0.421 4.511 4.120 -0.051 0.000 0.265 270 V C 1.046 177.380 176.094 0.401 0.000 1.048 270 V CA -0.608 61.961 62.300 0.448 0.000 0.865 270 V CB 0.175 32.288 31.823 0.484 0.000 1.043 270 V HN 0.136 nan 8.190 nan 0.000 0.474 271 G N 3.270 112.330 108.800 0.433 0.000 2.491 271 G HA2 0.381 4.310 3.960 -0.051 0.000 0.242 271 G HA3 0.381 4.310 3.960 -0.051 0.000 0.242 271 G C 1.113 176.219 174.900 0.343 0.000 1.266 271 G CA 0.190 45.537 45.100 0.411 0.000 0.844 271 G HN 0.850 nan 8.290 nan 0.000 0.571 272 G N 1.587 110.518 108.800 0.217 0.000 2.446 272 G HA2 -0.255 3.675 3.960 -0.051 0.000 0.217 272 G HA3 -0.255 3.675 3.960 -0.051 0.000 0.217 272 G C 1.663 176.568 174.900 0.010 0.000 1.168 272 G CA 0.882 46.052 45.100 0.117 0.000 0.771 272 G HN 0.784 nan 8.290 nan 0.000 0.551 273 R N -0.811 119.641 120.500 -0.080 0.000 2.323 273 R HA 0.136 4.446 4.340 -0.051 0.000 0.198 273 R C 0.322 176.313 176.300 -0.514 0.000 0.988 273 R CA 0.511 56.395 56.100 -0.360 0.000 1.041 273 R CB -0.317 29.683 30.300 -0.501 0.000 0.926 273 R HN 0.465 nan 8.270 nan 0.000 0.476 274 Y N 0.438 120.767 120.300 0.049 0.000 2.715 274 Y HA 0.202 4.722 4.550 -0.050 0.000 0.255 274 Y C 1.215 177.271 175.900 0.260 0.000 1.139 274 Y CA -0.386 57.781 58.100 0.112 0.000 1.151 274 Y CB 1.236 39.624 38.460 -0.120 0.000 1.201 274 Y HN 0.201 nan 8.280 nan 0.000 0.556 275 S N -0.763 115.047 115.700 0.184 0.000 2.524 275 S HA -0.015 4.425 4.470 -0.051 0.000 0.215 275 S C 1.584 176.131 174.600 -0.089 0.000 0.986 275 S CA 0.012 58.253 58.200 0.069 0.000 0.911 275 S CB -0.509 62.632 63.200 -0.098 0.000 0.805 275 S HN 0.448 nan 8.310 nan 0.000 0.501 276 L N -1.491 119.579 121.223 -0.256 0.000 2.265 276 L HA 0.315 4.625 4.340 -0.051 0.000 0.215 276 L C 1.779 178.492 176.870 -0.261 0.000 1.117 276 L CA 0.878 55.487 54.840 -0.386 0.000 0.782 276 L CB -1.481 40.213 42.059 -0.608 0.000 0.914 276 L HN 0.355 nan 8.230 nan 0.000 0.441 277 W N 0.812 122.184 121.300 0.119 0.000 2.800 277 W HA 0.202 4.831 4.660 -0.051 0.000 0.249 277 W C 1.841 178.516 176.519 0.260 0.000 1.294 277 W CA 0.365 57.796 57.345 0.143 0.000 1.402 277 W CB -0.690 28.837 29.460 0.111 0.000 1.126 277 W HN 0.353 nan 8.180 nan 0.000 0.652 278 S N 0.339 116.239 115.700 0.334 0.000 2.590 278 S HA 0.639 5.078 4.470 -0.051 0.000 0.282 278 S C 1.690 176.355 174.600 0.108 0.000 1.136 278 S CA -0.112 58.232 58.200 0.240 0.000 1.030 278 S CB 0.487 63.702 63.200 0.024 0.000 1.195 278 S HN 0.045 nan 8.310 nan 0.000 0.506 279 A N 0.394 123.213 122.820 -0.003 0.000 2.009 279 A HA -0.100 4.190 4.320 -0.051 0.000 0.222 279 A C 2.086 179.533 177.584 -0.229 0.000 1.175 279 A CA 1.680 53.673 52.037 -0.074 0.000 0.651 279 A CB -1.246 17.773 19.000 0.032 0.000 0.815 279 A HN 0.730 nan 8.150 nan 0.000 0.459 280 I N -0.152 120.189 120.570 -0.382 0.000 2.423 280 I HA -0.207 3.932 4.170 -0.051 0.000 0.254 280 I C 2.307 178.293 176.117 -0.218 0.000 1.151 280 I CA 1.510 62.606 61.300 -0.339 0.000 1.421 280 I CB -1.674 36.054 38.000 -0.455 0.000 1.079 280 I HN 0.386 nan 8.210 nan 0.000 0.431 281 G N 0.234 108.926 108.800 -0.181 0.000 3.124 281 G HA2 -0.022 3.907 3.960 -0.051 0.000 0.212 281 G HA3 -0.022 3.907 3.960 -0.051 0.000 0.212 281 G C 1.542 176.178 174.900 -0.440 0.000 1.181 281 G CA -0.176 44.806 45.100 -0.197 0.000 0.803 281 G HN 0.263 nan 8.290 nan 0.000 0.529 282 L N 1.908 122.898 121.223 -0.388 0.000 2.042 282 L HA -0.134 4.176 4.340 -0.051 0.000 0.210 282 L C 3.039 179.733 176.870 -0.294 0.000 1.076 282 L CA 2.604 57.189 54.840 -0.425 0.000 0.749 282 L CB -0.594 41.151 42.059 -0.522 0.000 0.893 282 L HN 0.307 nan 8.230 nan 0.000 0.432 283 S N -0.967 114.610 115.700 -0.205 0.000 2.399 283 S HA -0.192 4.248 4.470 -0.051 0.000 0.231 283 S C 2.032 176.602 174.600 -0.050 0.000 1.022 283 S CA 1.497 59.619 58.200 -0.130 0.000 0.983 283 S CB -1.025 62.099 63.200 -0.126 0.000 0.803 283 S HN 0.531 nan 8.310 nan 0.000 0.480 284 I N 2.423 122.953 120.570 -0.067 0.000 2.142 284 I HA -0.136 4.004 4.170 -0.051 0.000 0.240 284 I C 3.127 179.239 176.117 -0.008 0.000 1.078 284 I CA 1.233 62.539 61.300 0.009 0.000 1.343 284 I CB -0.780 37.246 38.000 0.043 0.000 1.046 284 I HN 0.412 nan 8.210 nan 0.000 0.405 285 A N 0.892 123.567 122.820 -0.241 0.000 1.940 285 A HA -0.162 4.128 4.320 -0.051 0.000 0.219 285 A C 2.315 179.897 177.584 -0.003 0.000 1.176 285 A CA 1.486 53.430 52.037 -0.156 0.000 0.631 285 A CB -0.894 17.895 19.000 -0.353 0.000 0.814 285 A HN 0.385 nan 8.150 nan 0.000 0.446 286 L N -1.834 119.365 121.223 -0.040 0.000 2.046 286 L HA -0.195 4.114 4.340 -0.051 0.000 0.208 286 L C 2.665 179.564 176.870 0.048 0.000 1.077 286 L CA 1.761 56.588 54.840 -0.021 0.000 0.747 286 L CB -0.525 41.492 42.059 -0.070 0.000 0.896 286 L HN 0.586 nan 8.230 nan 0.000 0.432 287 H N -0.354 118.697 119.070 -0.032 0.000 2.333 287 H HA -0.083 4.443 4.556 -0.051 0.000 0.302 287 H C 1.788 177.142 175.328 0.044 0.000 1.075 287 H CA 1.855 57.900 56.048 -0.005 0.000 1.348 287 H CB 0.198 29.961 29.762 0.003 0.000 1.393 287 H HN 0.168 nan 8.280 nan 0.000 0.509 288 V N -2.888 117.069 119.914 0.073 0.000 3.621 288 V HA 0.490 4.580 4.120 -0.051 0.000 0.285 288 V C 0.855 177.083 176.094 0.223 0.000 1.346 288 V CA 0.395 62.760 62.300 0.108 0.000 1.104 288 V CB -0.314 31.590 31.823 0.135 0.000 0.913 288 V HN 0.678 nan 8.190 nan 0.000 0.432 289 G N -0.063 108.819 108.800 0.136 0.000 2.719 289 G HA2 -0.221 3.709 3.960 -0.051 0.000 0.686 289 G HA3 -0.221 3.709 3.960 -0.051 0.000 0.686 289 G C -0.408 174.596 174.900 0.172 0.000 1.201 289 G CA -0.033 45.141 45.100 0.123 0.000 0.768 289 G HN 0.374 nan 8.290 nan 0.000 0.629 290 F N 0.896 120.879 119.950 0.055 0.000 2.234 290 F HA 0.009 4.506 4.527 -0.050 0.000 0.299 290 F C 2.279 178.162 175.800 0.140 0.000 1.087 290 F CA 2.286 60.361 58.000 0.124 0.000 1.340 290 F CB 0.100 39.158 39.000 0.097 0.000 1.031 290 F HN 0.534 nan 8.300 nan 0.000 0.500 291 D N -0.667 119.794 120.400 0.102 0.000 2.104 291 D HA -0.211 4.398 4.640 -0.051 0.000 0.194 291 D C 2.067 178.316 176.300 -0.085 0.000 0.994 291 D CA 1.879 55.860 54.000 -0.031 0.000 0.830 291 D CB -0.593 40.135 40.800 -0.120 0.000 0.959 291 D HN 0.467 nan 8.370 nan 0.000 0.452 292 H N -1.410 117.656 119.070 -0.007 0.000 2.389 292 H HA -0.060 4.466 4.556 -0.050 0.000 0.299 292 H C 1.778 177.065 175.328 -0.068 0.000 1.081 292 H CA 0.650 56.659 56.048 -0.065 0.000 1.345 292 H CB -0.039 29.685 29.762 -0.064 0.000 1.393 292 H HN 0.064 nan 8.280 nan 0.000 0.520 293 F N 1.961 121.848 119.950 -0.104 0.000 2.134 293 F HA -0.178 4.319 4.527 -0.051 0.000 0.299 293 F C 2.075 177.723 175.800 -0.253 0.000 1.097 293 F CA 1.481 59.352 58.000 -0.214 0.000 1.264 293 F CB -0.093 38.707 39.000 -0.332 0.000 1.001 293 F HN 0.113 nan 8.300 nan 0.000 0.479 294 E N -0.444 119.535 120.200 -0.368 0.000 2.110 294 E HA -0.257 4.063 4.350 -0.051 0.000 0.193 294 E C 2.151 178.648 176.600 -0.172 0.000 0.988 294 E CA 1.361 57.571 56.400 -0.316 0.000 0.804 294 E CB -0.210 29.376 29.700 -0.190 0.000 0.745 294 E HN 0.609 nan 8.360 nan 0.000 0.458 295 Q N 0.368 120.110 119.800 -0.096 0.000 2.079 295 Q HA -0.161 4.148 4.340 -0.051 0.000 0.200 295 Q C 2.325 178.298 176.000 -0.044 0.000 0.974 295 Q CA 0.879 56.680 55.803 -0.003 0.000 0.840 295 Q CB -0.123 28.632 28.738 0.028 0.000 0.898 295 Q HN 0.185 nan 8.270 nan 0.000 0.430 296 L N 0.673 121.821 121.223 -0.125 0.000 2.012 296 L HA -0.211 4.098 4.340 -0.051 0.000 0.210 296 L C 1.931 178.760 176.870 -0.068 0.000 1.073 296 L CA 1.666 56.432 54.840 -0.122 0.000 0.748 296 L CB -0.340 41.618 42.059 -0.169 0.000 0.891 296 L HN 0.203 nan 8.230 nan 0.000 0.431 297 L N -1.239 119.870 121.223 -0.191 0.000 2.046 297 L HA -0.200 4.110 4.340 -0.051 0.000 0.208 297 L C 2.480 179.287 176.870 -0.104 0.000 1.077 297 L CA 1.405 56.172 54.840 -0.123 0.000 0.747 297 L CB -0.731 41.193 42.059 -0.225 0.000 0.896 297 L HN 0.238 nan 8.230 nan 0.000 0.432 298 S N 0.031 115.681 115.700 -0.083 0.000 2.382 298 S HA -0.109 4.331 4.470 -0.051 0.000 0.228 298 S C 2.035 176.505 174.600 -0.217 0.000 1.027 298 S CA 1.134 59.347 58.200 0.023 0.000 0.991 298 S CB -0.529 62.781 63.200 0.183 0.000 0.823 298 S HN 0.614 nan 8.310 nan 0.000 0.469 299 G N 1.453 109.804 108.800 -0.749 0.000 2.402 299 G HA2 -0.040 3.890 3.960 -0.051 0.000 0.216 299 G HA3 -0.040 3.890 3.960 -0.051 0.000 0.216 299 G C 1.577 176.203 174.900 -0.455 0.000 1.162 299 G CA 0.824 45.104 45.100 -1.367 0.000 0.777 299 G HN 0.566 nan 8.290 nan 0.000 0.539 300 A N 0.432 123.092 122.820 -0.267 0.000 1.908 300 A HA -0.136 4.154 4.320 -0.051 0.000 0.218 300 A C 2.122 179.645 177.584 -0.102 0.000 1.181 300 A CA 2.169 54.051 52.037 -0.259 0.000 0.627 300 A CB -0.821 17.737 19.000 -0.737 0.000 0.818 300 A HN 0.517 nan 8.150 nan 0.000 0.445 301 H N -2.280 116.709 119.070 -0.135 0.000 2.353 301 H HA -0.203 4.323 4.556 -0.051 0.000 0.300 301 H C 1.745 177.123 175.328 0.083 0.000 1.090 301 H CA 2.103 58.138 56.048 -0.022 0.000 1.327 301 H CB -0.448 29.314 29.762 -0.001 0.000 1.383 301 H HN 0.688 nan 8.280 nan 0.000 0.508 302 W N 0.178 121.431 121.300 -0.078 0.000 2.335 302 W HA -0.284 4.346 4.660 -0.050 0.000 0.311 302 W C 2.388 178.903 176.519 -0.007 0.000 1.213 302 W CA 2.019 59.349 57.345 -0.024 0.000 1.274 302 W CB -0.325 29.204 29.460 0.115 0.000 1.148 302 W HN 0.295 nan 8.180 nan 0.000 0.498 303 M N 0.961 120.779 119.600 0.363 0.000 2.229 303 M HA -0.174 4.276 4.480 -0.051 0.000 0.264 303 M C 1.381 177.820 176.300 0.230 0.000 1.063 303 M CA 2.042 57.536 55.300 0.324 0.000 1.114 303 M CB -0.813 31.964 32.600 0.295 0.000 1.387 303 M HN -0.118 nan 8.290 nan 0.000 0.420 304 D N -0.331 120.178 120.400 0.182 0.000 2.104 304 D HA -0.183 4.427 4.640 -0.051 0.000 0.194 304 D C 2.015 178.351 176.300 0.059 0.000 0.994 304 D CA 1.186 55.365 54.000 0.299 0.000 0.830 304 D CB -0.332 40.613 40.800 0.242 0.000 0.959 304 D HN 0.423 nan 8.370 nan 0.000 0.452 305 Q N -0.181 119.484 119.800 -0.224 0.000 2.079 305 Q HA -0.153 4.156 4.340 -0.051 0.000 0.200 305 Q C 2.111 177.870 176.000 -0.402 0.000 0.974 305 Q CA 1.057 56.629 55.803 -0.384 0.000 0.840 305 Q CB -0.640 27.794 28.738 -0.506 0.000 0.898 305 Q HN 0.559 nan 8.270 nan 0.000 0.430 306 H N 0.089 118.832 119.070 -0.546 0.000 2.319 306 H HA -0.170 4.356 4.556 -0.050 0.000 0.299 306 H C 1.722 176.941 175.328 -0.181 0.000 1.092 306 H CA 1.845 57.618 56.048 -0.458 0.000 1.302 306 H CB -0.320 29.139 29.762 -0.505 0.000 1.373 306 H HN 0.181 nan 8.280 nan 0.000 0.497 307 F N 0.196 119.995 119.950 -0.252 0.000 2.134 307 F HA -0.107 4.390 4.527 -0.050 0.000 0.299 307 F C 2.125 177.655 175.800 -0.450 0.000 1.097 307 F CA 1.160 58.985 58.000 -0.291 0.000 1.264 307 F CB -0.813 38.046 39.000 -0.236 0.000 1.001 307 F HN 0.320 nan 8.300 nan 0.000 0.479 308 L N 0.543 121.358 121.223 -0.680 0.000 2.093 308 L HA -0.117 4.193 4.340 -0.051 0.000 0.208 308 L C 2.079 178.569 176.870 -0.633 0.000 1.085 308 L CA 1.876 56.157 54.840 -0.932 0.000 0.755 308 L CB -0.640 40.789 42.059 -1.050 0.000 0.904 308 L HN 0.048 nan 8.230 nan 0.000 0.435 309 K N -1.878 118.224 120.400 -0.496 0.000 2.352 309 K HA 0.167 4.456 4.320 -0.051 0.000 0.194 309 K C 0.204 176.599 176.600 -0.343 0.000 1.038 309 K CA 0.176 56.233 56.287 -0.383 0.000 1.023 309 K CB 0.260 32.564 32.500 -0.326 0.000 0.840 309 K HN 0.211 nan 8.250 nan 0.000 0.519 310 T N 3.870 118.180 114.554 -0.407 0.000 2.817 310 T HA 0.212 4.531 4.350 -0.051 0.000 0.293 310 T C -2.575 171.964 174.700 -0.269 0.000 0.964 310 T CA -1.546 60.340 62.100 -0.358 0.000 1.085 310 T CB 1.327 69.853 68.868 -0.570 0.000 0.921 310 T HN -0.114 nan 8.240 nan 0.000 0.502 311 P HA 0.071 nan 4.420 nan 0.000 0.264 311 P C 1.069 178.289 177.300 -0.134 0.000 1.183 311 P CA -0.036 62.973 63.100 -0.152 0.000 0.763 311 P CB 0.442 32.071 31.700 -0.118 0.000 0.807 312 L N 2.559 123.711 121.223 -0.118 0.000 2.081 312 L HA -0.218 4.092 4.340 -0.051 0.000 0.212 312 L C 2.258 179.078 176.870 -0.084 0.000 1.080 312 L CA 1.669 56.455 54.840 -0.090 0.000 0.754 312 L CB -0.797 41.215 42.059 -0.078 0.000 0.893 312 L HN 0.557 nan 8.230 nan 0.000 0.433 313 E N 2.069 122.214 120.200 -0.091 0.000 2.338 313 E HA -0.224 4.096 4.350 -0.051 0.000 0.197 313 E C 0.941 177.496 176.600 -0.075 0.000 1.007 313 E CA 1.138 57.481 56.400 -0.095 0.000 0.849 313 E CB -0.107 29.533 29.700 -0.099 0.000 0.774 313 E HN 0.664 nan 8.360 nan 0.000 0.506 314 K N 0.303 120.672 120.400 -0.053 0.000 2.706 314 K HA 0.250 4.540 4.320 -0.051 0.000 0.203 314 K C 0.108 176.737 176.600 0.048 0.000 1.102 314 K CA -0.554 55.735 56.287 0.004 0.000 1.058 314 K CB 0.107 32.613 32.500 0.009 0.000 0.779 314 K HN -0.185 nan 8.250 nan 0.000 0.483 315 N N 1.646 120.351 118.700 0.007 0.000 2.457 315 N HA 0.216 4.926 4.740 -0.051 0.000 0.250 315 N C 0.654 176.268 175.510 0.174 0.000 0.982 315 N CA 0.096 53.167 53.050 0.036 0.000 0.941 315 N CB 1.692 40.153 38.487 -0.043 0.000 1.120 315 N HN 0.277 nan 8.380 nan 0.000 0.505 316 A N 6.895 129.971 122.820 0.426 0.000 1.859 316 A HA -0.075 4.214 4.320 -0.051 0.000 0.217 316 A C -0.568 177.047 177.584 0.052 0.000 1.198 316 A CA 1.396 53.546 52.037 0.188 0.000 0.629 316 A CB -1.323 17.758 19.000 0.134 0.000 0.830 316 A HN 0.650 nan 8.150 nan 0.000 0.446 317 P HA -0.090 nan 4.420 nan 0.000 0.218 317 P C 1.621 178.888 177.300 -0.055 0.000 1.149 317 P CA 1.485 64.541 63.100 -0.073 0.000 0.817 317 P CB -0.275 31.318 31.700 -0.178 0.000 0.785 318 V N 0.475 120.406 119.914 0.028 0.000 2.295 318 V HA -0.215 3.875 4.120 -0.051 0.000 0.246 318 V C 2.817 178.874 176.094 -0.062 0.000 1.049 318 V CA 1.585 63.903 62.300 0.029 0.000 1.024 318 V CB -1.243 30.628 31.823 0.081 0.000 0.648 318 V HN 0.014 nan 8.190 nan 0.000 0.447 319 L N -0.784 120.372 121.223 -0.112 0.000 2.046 319 L HA -0.172 4.138 4.340 -0.051 0.000 0.208 319 L C 2.423 179.176 176.870 -0.195 0.000 1.077 319 L CA 1.431 56.128 54.840 -0.238 0.000 0.747 319 L CB -0.560 41.230 42.059 -0.449 0.000 0.896 319 L HN 0.308 nan 8.230 nan 0.000 0.432 320 L N -0.312 120.832 121.223 -0.131 0.000 2.046 320 L HA -0.192 4.117 4.340 -0.051 0.000 0.208 320 L C 2.920 179.769 176.870 -0.035 0.000 1.077 320 L CA 1.139 55.941 54.840 -0.062 0.000 0.747 320 L CB -0.750 41.244 42.059 -0.107 0.000 0.896 320 L HN 0.238 nan 8.230 nan 0.000 0.432 321 A N 0.176 122.954 122.820 -0.070 0.000 1.908 321 A HA -0.180 4.110 4.320 -0.051 0.000 0.218 321 A C 2.258 179.799 177.584 -0.071 0.000 1.181 321 A CA 1.526 53.514 52.037 -0.083 0.000 0.627 321 A CB -0.699 18.242 19.000 -0.099 0.000 0.818 321 A HN 0.361 nan 8.150 nan 0.000 0.445 322 L N -0.815 120.367 121.223 -0.069 0.000 2.093 322 L HA -0.138 4.171 4.340 -0.051 0.000 0.208 322 L C 2.540 179.415 176.870 0.008 0.000 1.085 322 L CA 0.835 55.643 54.840 -0.054 0.000 0.755 322 L CB -0.484 41.516 42.059 -0.097 0.000 0.904 322 L HN 0.374 nan 8.230 nan 0.000 0.435 323 L N -0.514 120.717 121.223 0.013 0.000 2.046 323 L HA -0.150 4.160 4.340 -0.051 0.000 0.208 323 L C 2.669 179.655 176.870 0.194 0.000 1.077 323 L CA 1.439 56.328 54.840 0.081 0.000 0.747 323 L CB -1.126 41.040 42.059 0.178 0.000 0.896 323 L HN 0.305 nan 8.230 nan 0.000 0.432 324 G N 0.241 109.179 108.800 0.231 0.000 2.418 324 G HA2 -0.218 3.711 3.960 -0.051 0.000 0.217 324 G HA3 -0.218 3.711 3.960 -0.051 0.000 0.217 324 G C 1.525 176.609 174.900 0.307 0.000 1.158 324 G CA 0.479 45.763 45.100 0.306 0.000 0.771 324 G HN 0.150 nan 8.290 nan 0.000 0.545 325 I N -0.028 120.658 120.570 0.195 0.000 2.163 325 I HA -0.158 3.982 4.170 -0.051 0.000 0.243 325 I C 2.423 178.742 176.117 0.337 0.000 1.085 325 I CA 0.855 62.300 61.300 0.240 0.000 1.347 325 I CB -1.165 36.889 38.000 0.091 0.000 1.044 325 I HN 0.481 nan 8.210 nan 0.000 0.408 326 W N 1.312 122.637 121.300 0.042 0.000 2.335 326 W HA -0.315 4.314 4.660 -0.052 0.000 0.311 326 W C 2.530 179.120 176.519 0.118 0.000 1.213 326 W CA 1.509 58.847 57.345 -0.011 0.000 1.274 326 W CB -0.461 28.880 29.460 -0.198 0.000 1.148 326 W HN 0.100 nan 8.180 nan 0.000 0.498 327 Y N 0.317 120.807 120.300 0.317 0.000 2.314 327 Y HA -0.118 4.404 4.550 -0.048 0.000 0.293 327 Y C 2.441 178.459 175.900 0.197 0.000 1.129 327 Y CA 1.378 59.599 58.100 0.203 0.000 1.201 327 Y CB -1.070 37.511 38.460 0.202 0.000 0.999 327 Y HN -0.091 nan 8.280 nan 0.000 0.541 328 I N -0.219 120.581 120.570 0.384 0.000 2.206 328 I HA -0.243 3.897 4.170 -0.051 0.000 0.239 328 I C 1.379 177.646 176.117 0.251 0.000 1.078 328 I CA 1.535 63.030 61.300 0.326 0.000 1.367 328 I CB -0.283 37.973 38.000 0.426 0.000 1.078 328 I HN 0.119 nan 8.210 nan 0.000 0.413 329 N N -0.954 117.922 118.700 0.293 0.000 2.424 329 N HA -0.009 4.701 4.740 -0.051 0.000 0.178 329 N C 1.422 177.006 175.510 0.123 0.000 1.060 329 N CA 0.493 53.722 53.050 0.299 0.000 0.901 329 N CB 0.228 39.017 38.487 0.504 0.000 0.979 329 N HN 0.319 nan 8.380 nan 0.000 0.451 330 C N -1.303 117.924 119.300 -0.121 0.000 2.393 330 C HA 0.199 4.629 4.460 -0.051 0.000 0.332 330 C C 1.843 176.298 174.990 -0.891 0.000 1.423 330 C CA -0.187 58.425 59.018 -0.675 0.000 2.097 330 C CB -0.847 26.252 27.740 -1.069 0.000 2.274 330 C HN 0.412 nan 8.230 nan 0.000 0.570 331 Y N 1.284 121.290 120.300 -0.491 0.000 2.475 331 Y HA 0.237 4.758 4.550 -0.048 0.000 0.289 331 Y C 2.131 178.020 175.900 -0.020 0.000 1.121 331 Y CA 1.254 59.261 58.100 -0.155 0.000 1.257 331 Y CB -0.295 38.185 38.460 0.033 0.000 1.026 331 Y HN 0.460 nan 8.280 nan 0.000 0.555 332 G N -0.323 108.557 108.800 0.133 0.000 2.147 332 G HA2 -0.298 3.632 3.960 -0.051 0.000 0.244 332 G HA3 -0.298 3.632 3.960 -0.051 0.000 0.244 332 G C -0.177 174.808 174.900 0.140 0.000 1.005 332 G CA -0.074 45.097 45.100 0.119 0.000 0.713 332 G HN 0.291 nan 8.290 nan 0.000 0.515 333 C N 0.692 120.104 119.300 0.188 0.000 2.627 333 C HA 0.302 4.731 4.460 -0.051 0.000 0.404 333 C C 1.863 176.946 174.990 0.156 0.000 1.340 333 C CA -0.019 59.097 59.018 0.162 0.000 1.758 333 C CB 0.277 28.120 27.740 0.171 0.000 2.501 333 C HN 0.628 nan 8.230 nan 0.000 0.588 334 E N 0.678 120.947 120.200 0.116 0.000 2.208 334 E HA -0.078 4.241 4.350 -0.051 0.000 0.193 334 E C 1.158 177.843 176.600 0.142 0.000 0.988 334 E CA 0.976 57.435 56.400 0.098 0.000 0.828 334 E CB 0.280 30.010 29.700 0.049 0.000 0.763 334 E HN 0.895 nan 8.360 nan 0.000 0.478 335 T N -2.260 112.407 114.554 0.189 0.000 2.930 335 T HA 0.432 4.752 4.350 -0.051 0.000 0.290 335 T C -1.038 173.862 174.700 0.334 0.000 1.052 335 T CA -0.894 61.381 62.100 0.292 0.000 1.017 335 T CB 2.140 71.233 68.868 0.375 0.000 1.137 335 T HN 0.048 nan 8.240 nan 0.000 0.511 336 H N 0.050 119.259 119.070 0.232 0.000 2.840 336 H HA 0.658 5.185 4.556 -0.048 0.000 0.340 336 H C -0.833 174.421 175.328 -0.123 0.000 1.004 336 H CA -0.266 55.840 56.048 0.096 0.000 1.288 336 H CB 1.292 31.134 29.762 0.133 0.000 1.607 336 H HN 1.072 nan 8.280 nan 0.000 0.522 337 A N 5.744 128.165 122.820 -0.664 0.000 2.292 337 A HA 0.546 4.835 4.320 -0.051 0.000 0.319 337 A C -1.001 176.233 177.584 -0.583 0.000 1.206 337 A CA -0.728 50.742 52.037 -0.945 0.000 0.835 337 A CB 0.476 18.753 19.000 -1.204 0.000 1.164 337 A HN 0.704 nan 8.150 nan 0.000 0.505 338 L N 3.345 124.337 121.223 -0.385 0.000 2.294 338 L HA 0.418 4.728 4.340 -0.051 0.000 0.283 338 L C -0.955 175.857 176.870 -0.097 0.000 1.015 338 L CA -0.132 54.645 54.840 -0.105 0.000 0.831 338 L CB 1.092 43.187 42.059 0.059 0.000 1.217 338 L HN 0.613 nan 8.230 nan 0.000 0.420 339 L N 5.757 126.924 121.223 -0.093 0.000 2.457 339 L HA 0.383 4.693 4.340 -0.051 0.000 0.252 339 L C -2.376 174.585 176.870 0.151 0.000 1.132 339 L CA -1.653 53.142 54.840 -0.076 0.000 0.938 339 L CB 1.107 42.925 42.059 -0.402 0.000 1.246 339 L HN 0.324 nan 8.230 nan 0.000 0.476 340 P HA 0.077 nan 4.420 nan 0.000 0.282 340 P C -0.816 176.666 177.300 0.303 0.000 1.262 340 P CA -0.167 63.095 63.100 0.271 0.000 0.773 340 P CB 0.473 32.263 31.700 0.151 0.000 0.879 341 Y N 2.571 122.992 120.300 0.202 0.000 2.830 341 Y HA 0.251 4.766 4.550 -0.058 0.000 0.371 341 Y C 0.603 176.580 175.900 0.128 0.000 1.246 341 Y CA 0.327 58.537 58.100 0.183 0.000 1.890 341 Y CB -0.287 38.340 38.460 0.277 0.000 1.995 341 Y HN 0.334 nan 8.280 nan 0.000 0.430 342 D N 0.633 121.138 120.400 0.174 0.000 2.614 342 D HA 0.005 4.615 4.640 -0.051 0.000 0.203 342 D C 0.341 176.712 176.300 0.119 0.000 1.312 342 D CA -0.135 53.962 54.000 0.163 0.000 0.889 342 D CB 1.423 42.355 40.800 0.220 0.000 1.615 342 D HN 0.171 nan 8.370 nan 0.000 0.567 343 Q N 2.402 122.219 119.800 0.028 0.000 2.084 343 Q HA -0.117 4.192 4.340 -0.051 0.000 0.202 343 Q C 1.296 177.356 176.000 0.100 0.000 0.978 343 Q CA 1.753 57.539 55.803 -0.028 0.000 0.844 343 Q CB -0.219 28.398 28.738 -0.202 0.000 0.898 343 Q HN 0.686 nan 8.270 nan 0.000 0.426 344 Y N -1.008 119.387 120.300 0.158 0.000 2.256 344 Y HA -0.154 4.367 4.550 -0.048 0.000 0.288 344 Y C 1.595 177.610 175.900 0.191 0.000 1.155 344 Y CA 0.615 58.827 58.100 0.187 0.000 1.203 344 Y CB -0.007 38.537 38.460 0.140 0.000 0.980 344 Y HN 0.120 nan 8.280 nan 0.000 0.530 345 M N 0.327 120.109 119.600 0.304 0.000 2.654 345 M HA -0.024 4.425 4.480 -0.051 0.000 0.217 345 M C 1.263 177.683 176.300 0.199 0.000 1.183 345 M CA 0.348 55.770 55.300 0.204 0.000 0.991 345 M CB -0.435 32.234 32.600 0.116 0.000 1.749 345 M HN 0.468 nan 8.290 nan 0.000 0.475 346 H N -1.327 117.821 119.070 0.130 0.000 2.518 346 H HA 0.023 4.549 4.556 -0.051 0.000 0.289 346 H C 1.502 176.892 175.328 0.103 0.000 1.051 346 H CA 0.904 57.011 56.048 0.098 0.000 1.280 346 H CB 0.078 29.872 29.762 0.053 0.000 1.380 346 H HN 0.094 nan 8.280 nan 0.000 0.566 347 R N -0.499 119.803 120.500 -0.330 0.000 2.432 347 R HA 0.111 4.420 4.340 -0.051 0.000 0.260 347 R C 0.856 177.140 176.300 -0.027 0.000 0.935 347 R CA -0.215 55.750 56.100 -0.225 0.000 1.080 347 R CB -0.846 29.222 30.300 -0.387 0.000 1.155 347 R HN 0.364 nan 8.270 nan 0.000 0.531 348 F N 1.736 121.648 119.950 -0.064 0.000 2.102 348 F HA -0.174 4.323 4.527 -0.051 0.000 0.298 348 F C 2.111 177.969 175.800 0.097 0.000 1.105 348 F CA 1.761 59.777 58.000 0.026 0.000 1.239 348 F CB -0.046 38.999 39.000 0.075 0.000 0.991 348 F HN 0.096 nan 8.300 nan 0.000 0.474 349 A N 0.250 123.196 122.820 0.209 0.000 1.902 349 A HA -0.109 4.181 4.320 -0.051 0.000 0.217 349 A C 2.379 179.969 177.584 0.011 0.000 1.181 349 A CA 1.873 53.969 52.037 0.097 0.000 0.623 349 A CB -1.579 17.480 19.000 0.098 0.000 0.818 349 A HN 0.490 nan 8.150 nan 0.000 0.443 350 A N -1.684 121.136 122.820 -0.001 0.000 1.933 350 A HA -0.100 4.190 4.320 -0.051 0.000 0.218 350 A C 2.122 179.631 177.584 -0.126 0.000 1.175 350 A CA 1.634 53.644 52.037 -0.045 0.000 0.628 350 A CB -0.776 18.199 19.000 -0.042 0.000 0.814 350 A HN 0.740 nan 8.150 nan 0.000 0.444 351 Y N -0.864 119.249 120.300 -0.312 0.000 2.145 351 Y HA -0.189 4.330 4.550 -0.051 0.000 0.286 351 Y C 1.805 177.337 175.900 -0.614 0.000 1.145 351 Y CA 1.999 59.794 58.100 -0.508 0.000 1.148 351 Y CB -0.356 37.699 38.460 -0.675 0.000 0.981 351 Y HN 0.283 nan 8.280 nan 0.000 0.507 352 F N 0.028 119.759 119.950 -0.366 0.000 2.615 352 F HA -0.057 4.440 4.527 -0.051 0.000 0.297 352 F C 2.532 178.168 175.800 -0.274 0.000 1.124 352 F CA 0.901 58.660 58.000 -0.402 0.000 1.451 352 F CB -0.251 38.471 39.000 -0.462 0.000 1.103 352 F HN 0.128 nan 8.300 nan 0.000 0.569 353 Q N 0.692 120.447 119.800 -0.074 0.000 2.061 353 Q HA -0.305 4.005 4.340 -0.051 0.000 0.204 353 Q C 2.277 178.205 176.000 -0.120 0.000 0.984 353 Q CA 2.059 57.834 55.803 -0.047 0.000 0.846 353 Q CB -0.150 28.573 28.738 -0.026 0.000 0.902 353 Q HN 0.528 nan 8.270 nan 0.000 0.421 354 Q N -0.890 118.760 119.800 -0.251 0.000 2.016 354 Q HA -0.119 4.190 4.340 -0.051 0.000 0.200 354 Q C 2.000 177.794 176.000 -0.344 0.000 0.978 354 Q CA 1.591 57.212 55.803 -0.304 0.000 0.833 354 Q CB -0.454 28.048 28.738 -0.393 0.000 0.895 354 Q HN 0.488 nan 8.270 nan 0.000 0.427 355 G N 0.798 109.281 108.800 -0.529 0.000 2.440 355 G HA2 -0.311 3.619 3.960 -0.051 0.000 0.218 355 G HA3 -0.311 3.619 3.960 -0.051 0.000 0.218 355 G C 1.237 176.066 174.900 -0.119 0.000 1.154 355 G CA 1.115 45.936 45.100 -0.466 0.000 0.767 355 G HN 0.434 nan 8.290 nan 0.000 0.552 356 D N 0.146 120.550 120.400 0.008 0.000 2.106 356 D HA 0.019 4.629 4.640 -0.051 0.000 0.203 356 D C 2.752 179.076 176.300 0.041 0.000 0.977 356 D CA 0.668 54.712 54.000 0.074 0.000 0.844 356 D CB -0.142 40.717 40.800 0.099 0.000 1.002 356 D HN 0.279 nan 8.370 nan 0.000 0.461 357 M N 0.338 119.943 119.600 0.008 0.000 2.175 357 M HA -0.077 4.372 4.480 -0.051 0.000 0.264 357 M C 2.189 178.482 176.300 -0.012 0.000 1.063 357 M CA 1.075 56.380 55.300 0.009 0.000 1.119 357 M CB -0.139 32.462 32.600 0.001 0.000 1.377 357 M HN 0.006 nan 8.290 nan 0.000 0.415 358 E N -0.138 120.032 120.200 -0.050 0.000 2.208 358 E HA -0.111 4.208 4.350 -0.051 0.000 0.193 358 E C 1.823 178.407 176.600 -0.026 0.000 0.988 358 E CA 1.036 57.405 56.400 -0.051 0.000 0.828 358 E CB 0.268 29.912 29.700 -0.093 0.000 0.763 358 E HN 0.378 nan 8.360 nan 0.000 0.478 359 S N 0.802 116.489 115.700 -0.020 0.000 2.345 359 S HA -0.033 4.407 4.470 -0.051 0.000 0.219 359 S C 1.323 175.934 174.600 0.017 0.000 1.031 359 S CA 0.967 59.162 58.200 -0.008 0.000 0.984 359 S CB -0.013 63.199 63.200 0.019 0.000 0.874 359 S HN 0.269 nan 8.310 nan 0.000 0.451 360 N N 0.584 119.328 118.700 0.073 0.000 2.187 360 N HA 0.181 4.891 4.740 -0.051 0.000 0.212 360 N C 0.434 175.981 175.510 0.061 0.000 1.152 360 N CA 0.033 53.169 53.050 0.143 0.000 0.872 360 N CB 0.479 39.173 38.487 0.346 0.000 1.025 360 N HN 0.305 nan 8.380 nan 0.000 0.514 361 G N 1.112 109.931 108.800 0.032 0.000 3.101 361 G HA2 0.125 4.054 3.960 -0.051 0.000 0.272 361 G HA3 0.125 4.054 3.960 -0.051 0.000 0.272 361 G C 0.203 175.124 174.900 0.036 0.000 0.801 361 G CA 0.005 45.107 45.100 0.004 0.000 1.978 361 G HN -0.125 nan 8.290 nan 0.000 0.591 362 K N 0.347 120.772 120.400 0.041 0.000 2.444 362 K HA 0.344 4.634 4.320 -0.051 0.000 0.252 362 K C -0.488 176.199 176.600 0.145 0.000 0.993 362 K CA -0.991 55.368 56.287 0.121 0.000 0.847 362 K CB 1.999 34.561 32.500 0.104 0.000 1.340 362 K HN 0.433 nan 8.250 nan 0.000 0.446 363 Y N -1.338 118.940 120.300 -0.037 0.000 2.666 363 Y HA 0.420 4.940 4.550 -0.050 0.000 0.260 363 Y C -0.298 175.572 175.900 -0.049 0.000 1.089 363 Y CA -0.567 57.484 58.100 -0.082 0.000 1.246 363 Y CB 0.848 39.256 38.460 -0.086 0.000 1.353 363 Y HN 0.152 nan 8.280 nan 0.000 0.558 364 I N 3.217 123.582 120.570 -0.342 0.000 2.406 364 I HA 0.288 4.428 4.170 -0.051 0.000 0.290 364 I C 0.489 176.577 176.117 -0.048 0.000 0.999 364 I CA -0.671 60.447 61.300 -0.304 0.000 1.124 364 I CB 1.603 39.384 38.000 -0.365 0.000 1.289 364 I HN 0.318 nan 8.210 nan 0.000 0.441 365 T N 1.852 116.395 114.554 -0.018 0.000 2.824 365 T HA 0.264 4.584 4.350 -0.051 0.000 0.277 365 T C 1.160 175.908 174.700 0.081 0.000 0.975 365 T CA -0.547 61.595 62.100 0.070 0.000 0.966 365 T CB 1.565 70.463 68.868 0.051 0.000 1.054 365 T HN 0.643 nan 8.240 nan 0.000 0.533 366 K N 0.236 120.662 120.400 0.044 0.000 2.113 366 K HA -0.159 4.131 4.320 -0.051 0.000 0.208 366 K C 2.332 178.817 176.600 -0.192 0.000 1.047 366 K CA 1.803 57.940 56.287 -0.249 0.000 0.928 366 K CB -0.507 31.749 32.500 -0.407 0.000 0.716 366 K HN 0.733 nan 8.250 nan 0.000 0.446 367 S N -1.544 114.100 115.700 -0.094 0.000 2.522 367 S HA 0.076 4.516 4.470 -0.051 0.000 0.227 367 S C 1.404 175.975 174.600 -0.048 0.000 0.986 367 S CA 0.684 58.842 58.200 -0.070 0.000 0.929 367 S CB 0.226 63.399 63.200 -0.044 0.000 0.769 367 S HN 0.557 nan 8.310 nan 0.000 0.529 368 G N 0.581 109.359 108.800 -0.037 0.000 2.194 368 G HA2 -0.083 3.847 3.960 -0.051 0.000 0.236 368 G HA3 -0.083 3.847 3.960 -0.051 0.000 0.236 368 G C 0.249 175.110 174.900 -0.065 0.000 0.987 368 G CA -0.082 44.992 45.100 -0.044 0.000 0.635 368 G HN 1.275 nan 8.290 nan 0.000 0.520 369 A N 0.440 123.230 122.820 -0.051 0.000 2.407 369 A HA 0.674 4.964 4.320 -0.051 0.000 0.248 369 A C 0.840 178.373 177.584 -0.086 0.000 1.082 369 A CA 0.198 52.203 52.037 -0.052 0.000 0.785 369 A CB 0.338 19.323 19.000 -0.024 0.000 1.020 369 A HN 0.583 nan 8.150 nan 0.000 0.489 370 R N 1.280 121.727 120.500 -0.088 0.000 2.491 370 R HA 0.300 4.610 4.340 -0.051 0.000 0.283 370 R C 0.160 176.406 176.300 -0.090 0.000 1.072 370 R CA -0.064 55.972 56.100 -0.107 0.000 1.048 370 R CB 0.335 30.620 30.300 -0.024 0.000 0.983 370 R HN 0.748 nan 8.270 nan 0.000 0.450 371 V N 1.516 121.341 119.914 -0.149 0.000 2.872 371 V HA 0.040 4.129 4.120 -0.051 0.000 0.307 371 V C 0.308 176.256 176.094 -0.244 0.000 1.072 371 V CA -0.172 61.933 62.300 -0.325 0.000 1.148 371 V CB 1.076 32.513 31.823 -0.644 0.000 0.954 371 V HN 0.914 nan 8.190 nan 0.000 0.490 372 D N 1.742 122.018 120.400 -0.208 0.000 2.772 372 D HA 0.259 4.868 4.640 -0.051 0.000 0.272 372 D C -0.063 176.243 176.300 0.010 0.000 1.314 372 D CA -0.026 53.940 54.000 -0.056 0.000 0.835 372 D CB -0.529 40.292 40.800 0.036 0.000 1.080 372 D HN 1.060 nan 8.370 nan 0.000 0.482 373 H N -3.734 115.315 119.070 -0.035 0.000 2.981 373 H HA 0.481 5.006 4.556 -0.051 0.000 0.327 373 H C -0.712 174.538 175.328 -0.130 0.000 1.342 373 H CA -1.039 54.978 56.048 -0.051 0.000 1.123 373 H CB 0.413 30.132 29.762 -0.072 0.000 1.851 373 H HN -0.290 nan 8.280 nan 0.000 0.531 374 Q N 0.833 120.646 119.800 0.021 0.000 2.373 374 Q HA 0.285 4.595 4.340 -0.051 0.000 0.255 374 Q C 0.298 176.018 176.000 -0.467 0.000 0.980 374 Q CA 0.696 56.410 55.803 -0.149 0.000 0.882 374 Q CB 1.564 30.273 28.738 -0.047 0.000 1.249 374 Q HN 0.977 nan 8.270 nan 0.000 0.438 375 T N -2.330 111.802 114.554 -0.703 0.000 2.747 375 T HA 0.538 4.857 4.350 -0.051 0.000 0.236 375 T C 0.603 174.629 174.700 -1.124 0.000 1.046 375 T CA -0.242 60.969 62.100 -1.482 0.000 1.054 375 T CB -0.415 67.951 68.868 -0.836 0.000 2.287 375 T HN 0.579 nan 8.240 nan 0.000 0.523 376 G N 3.077 111.484 108.800 -0.655 0.000 2.391 376 G HA2 0.461 4.390 3.960 -0.051 0.000 0.234 376 G HA3 0.461 4.390 3.960 -0.051 0.000 0.234 376 G C -2.271 172.626 174.900 -0.005 0.000 1.284 376 G CA -0.691 44.356 45.100 -0.088 0.000 0.873 376 G HN 0.674 nan 8.290 nan 0.000 0.549 377 P HA 0.340 nan 4.420 nan 0.000 0.278 377 P C -0.196 177.185 177.300 0.135 0.000 1.258 377 P CA -0.713 62.476 63.100 0.148 0.000 0.811 377 P CB 1.368 33.214 31.700 0.242 0.000 1.063 378 I N 0.721 121.374 120.570 0.139 0.000 2.452 378 I HA 0.091 4.231 4.170 -0.051 0.000 0.287 378 I C 0.317 176.598 176.117 0.273 0.000 1.079 378 I CA -0.288 61.098 61.300 0.144 0.000 1.387 378 I CB 0.605 38.652 38.000 0.078 0.000 1.404 378 I HN -0.025 nan 8.210 nan 0.000 0.522 379 V N 7.605 127.661 119.914 0.235 0.000 2.472 379 V HA 0.497 4.587 4.120 -0.051 0.000 0.290 379 V C -0.366 175.906 176.094 0.297 0.000 1.037 379 V CA -0.292 62.160 62.300 0.253 0.000 0.908 379 V CB 1.229 33.147 31.823 0.158 0.000 0.985 379 V HN 0.820 nan 8.190 nan 0.000 0.454 380 W N 2.885 124.183 121.300 -0.004 0.000 3.005 380 W HA 0.833 5.459 4.660 -0.057 0.000 0.343 380 W C -0.344 176.126 176.519 -0.081 0.000 1.243 380 W CA -0.616 56.690 57.345 -0.066 0.000 1.186 380 W CB 1.268 30.653 29.460 -0.126 0.000 1.453 380 W HN 1.030 nan 8.180 nan 0.000 0.575 381 G N 0.814 109.584 108.800 -0.050 0.000 2.339 381 G HA2 0.375 4.305 3.960 -0.051 0.000 0.302 381 G HA3 0.375 4.305 3.960 -0.051 0.000 0.302 381 G C -2.014 172.929 174.900 0.072 0.000 1.425 381 G CA -0.866 44.091 45.100 -0.239 0.000 0.899 381 G HN 0.522 nan 8.290 nan 0.000 0.619 382 E N -0.374 119.964 120.200 0.230 0.000 2.408 382 E HA 0.549 4.868 4.350 -0.051 0.000 0.275 382 E C -2.678 174.032 176.600 0.185 0.000 0.935 382 E CA -1.499 55.061 56.400 0.268 0.000 0.775 382 E CB 2.479 32.418 29.700 0.400 0.000 1.277 382 E HN 0.271 nan 8.360 nan 0.000 0.455 383 P HA 0.098 nan 4.420 nan 0.000 0.267 383 P C -0.028 177.143 177.300 -0.215 0.000 1.200 383 P CA 0.020 63.111 63.100 -0.013 0.000 0.772 383 P CB 0.433 32.142 31.700 0.014 0.000 0.855 384 G N 0.609 109.063 108.800 -0.577 0.000 2.503 384 G HA2 0.318 4.248 3.960 -0.051 0.000 0.257 384 G HA3 0.318 4.248 3.960 -0.051 0.000 0.257 384 G C 0.941 175.397 174.900 -0.740 0.000 1.214 384 G CA -0.284 44.078 45.100 -1.230 0.000 0.839 384 G HN 0.522 nan 8.290 nan 0.000 0.559 385 T N -0.845 113.450 114.554 -0.432 0.000 3.129 385 T HA -0.041 4.279 4.350 -0.051 0.000 0.251 385 T C 1.723 176.254 174.700 -0.281 0.000 1.117 385 T CA 0.446 62.330 62.100 -0.359 0.000 1.034 385 T CB -0.143 68.696 68.868 -0.049 0.000 0.968 385 T HN 0.398 nan 8.240 nan 0.000 0.526 386 N N 2.368 120.923 118.700 -0.243 0.000 2.091 386 N HA -0.036 4.673 4.740 -0.051 0.000 0.193 386 N C 2.155 177.489 175.510 -0.293 0.000 1.021 386 N CA 1.631 54.577 53.050 -0.173 0.000 0.862 386 N CB -0.949 37.460 38.487 -0.130 0.000 1.018 386 N HN 0.568 nan 8.380 nan 0.000 0.429 387 G N 0.612 109.097 108.800 -0.524 0.000 2.475 387 G HA2 -0.314 3.616 3.960 -0.051 0.000 0.220 387 G HA3 -0.314 3.616 3.960 -0.051 0.000 0.220 387 G C 1.299 175.424 174.900 -1.293 0.000 1.125 387 G CA 0.708 45.170 45.100 -1.063 0.000 0.755 387 G HN 0.396 nan 8.290 nan 0.000 0.565 388 Q N -0.546 118.435 119.800 -1.365 0.000 2.297 388 Q HA -0.093 4.217 4.340 -0.051 0.000 0.208 388 Q C 1.773 177.399 176.000 -0.624 0.000 0.981 388 Q CA 1.076 56.214 55.803 -1.108 0.000 0.876 388 Q CB -0.106 28.186 28.738 -0.742 0.000 0.921 388 Q HN 0.663 nan 8.270 nan 0.000 0.446 389 H N -2.202 116.646 119.070 -0.370 0.000 2.586 389 H HA 0.347 4.885 4.556 -0.030 0.000 0.273 389 H C 0.953 176.197 175.328 -0.140 0.000 0.997 389 H CA 0.651 56.583 56.048 -0.192 0.000 1.177 389 H CB 0.880 30.546 29.762 -0.159 0.000 1.471 389 H HN 0.269 nan 8.280 nan 0.000 0.538 390 A N 0.413 123.159 122.820 -0.123 0.000 1.921 390 A HA 0.125 4.415 4.320 -0.051 0.000 0.202 390 A C 1.058 178.708 177.584 0.110 0.000 1.721 390 A CA 0.026 52.043 52.037 -0.034 0.000 1.025 390 A CB -0.081 18.884 19.000 -0.060 0.000 1.060 390 A HN 0.222 nan 8.150 nan 0.000 0.535 391 F N -4.045 116.055 119.950 0.250 0.000 2.871 391 F HA 0.461 4.968 4.527 -0.035 0.000 0.344 391 F C 1.175 177.214 175.800 0.400 0.000 1.078 391 F CA -0.665 57.516 58.000 0.303 0.000 1.149 391 F CB -0.085 39.129 39.000 0.357 0.000 1.087 391 F HN 0.031 nan 8.300 nan 0.000 0.557 392 Y N 1.925 122.236 120.300 0.020 0.000 2.403 392 Y HA -0.139 4.380 4.550 -0.052 0.000 0.291 392 Y C 2.682 178.741 175.900 0.265 0.000 1.143 392 Y CA 1.298 59.498 58.100 0.167 0.000 1.257 392 Y CB -0.904 37.615 38.460 0.098 0.000 0.984 392 Y HN 0.314 nan 8.280 nan 0.000 0.550 393 Q N 0.703 120.717 119.800 0.356 0.000 2.077 393 Q HA -0.222 4.088 4.340 -0.051 0.000 0.206 393 Q C 2.216 178.398 176.000 0.304 0.000 0.989 393 Q CA 2.013 57.997 55.803 0.301 0.000 0.853 393 Q CB -0.818 28.046 28.738 0.209 0.000 0.907 393 Q HN 0.606 nan 8.270 nan 0.000 0.418 394 L N -0.614 120.778 121.223 0.281 0.000 2.093 394 L HA -0.057 4.253 4.340 -0.051 0.000 0.208 394 L C 2.178 179.173 176.870 0.208 0.000 1.085 394 L CA 1.060 56.034 54.840 0.224 0.000 0.755 394 L CB -0.176 42.000 42.059 0.195 0.000 0.904 394 L HN 0.357 nan 8.230 nan 0.000 0.435 395 I N -1.051 119.652 120.570 0.222 0.000 2.226 395 I HA -0.320 3.820 4.170 -0.051 0.000 0.245 395 I C 2.375 178.503 176.117 0.019 0.000 1.100 395 I CA 1.102 62.449 61.300 0.079 0.000 1.374 395 I CB -0.730 37.238 38.000 -0.053 0.000 1.057 395 I HN 0.366 nan 8.210 nan 0.000 0.413 396 H N -0.024 119.140 119.070 0.157 0.000 2.403 396 H HA -0.009 4.536 4.556 -0.019 0.000 0.298 396 H C 1.474 176.980 175.328 0.297 0.000 1.059 396 H CA 1.221 57.384 56.048 0.192 0.000 1.363 396 H CB 0.333 30.185 29.762 0.150 0.000 1.410 396 H HN 0.416 nan 8.280 nan 0.000 0.528 397 Q N -0.069 119.958 119.800 0.377 0.000 2.057 397 Q HA 0.229 4.538 4.340 -0.051 0.000 0.216 397 Q C 0.482 176.569 176.000 0.144 0.000 0.788 397 Q CA -0.324 55.633 55.803 0.257 0.000 1.053 397 Q CB 1.317 30.214 28.738 0.265 0.000 1.210 397 Q HN 0.281 nan 8.270 nan 0.000 0.455 398 G N -0.651 108.233 108.800 0.139 0.000 2.543 398 G HA2 0.214 4.143 3.960 -0.051 0.000 0.267 398 G HA3 0.214 4.143 3.960 -0.051 0.000 0.267 398 G C 0.529 175.470 174.900 0.068 0.000 1.406 398 G CA 0.265 45.421 45.100 0.094 0.000 1.048 398 G HN 0.217 nan 8.290 nan 0.000 0.548 399 T N -2.621 111.964 114.554 0.052 0.000 3.129 399 T HA 0.395 4.714 4.350 -0.051 0.000 0.267 399 T C 0.298 175.022 174.700 0.041 0.000 1.018 399 T CA -0.229 61.896 62.100 0.041 0.000 0.903 399 T CB 0.155 69.040 68.868 0.030 0.000 1.067 399 T HN 0.174 nan 8.240 nan 0.000 0.549 400 K N 1.448 121.875 120.400 0.045 0.000 2.164 400 K HA 0.592 4.882 4.320 -0.051 0.000 0.258 400 K C -0.696 175.928 176.600 0.039 0.000 0.951 400 K CA -0.654 55.659 56.287 0.043 0.000 0.844 400 K CB 1.906 34.431 32.500 0.040 0.000 1.099 400 K HN 0.218 nan 8.250 nan 0.000 0.435 401 M N 4.494 124.112 119.600 0.031 0.000 2.108 401 M HA 0.398 4.848 4.480 -0.051 0.000 0.354 401 M C -1.252 175.036 176.300 -0.021 0.000 1.229 401 M CA -0.237 55.054 55.300 -0.016 0.000 1.081 401 M CB 0.305 32.886 32.600 -0.032 0.000 1.606 401 M HN 0.548 nan 8.290 nan 0.000 0.467 402 I N 7.824 128.362 120.570 -0.053 0.000 2.521 402 I HA 0.350 4.490 4.170 -0.051 0.000 0.277 402 I C -2.265 173.764 176.117 -0.147 0.000 1.054 402 I CA -1.924 59.365 61.300 -0.019 0.000 1.117 402 I CB 1.417 39.480 38.000 0.106 0.000 1.217 402 I HN 0.471 nan 8.210 nan 0.000 0.469 403 P HA 0.058 nan 4.420 nan 0.000 0.264 403 P C -0.866 176.251 177.300 -0.306 0.000 1.193 403 P CA -0.035 62.890 63.100 -0.292 0.000 0.763 403 P CB 0.387 31.979 31.700 -0.180 0.000 0.810 404 C N 3.093 122.266 119.300 -0.211 0.000 2.455 404 C HA 0.382 4.812 4.460 -0.051 0.000 0.320 404 C C -0.333 174.655 174.990 -0.003 0.000 1.226 404 C CA -0.427 58.464 59.018 -0.212 0.000 1.569 404 C CB 1.351 29.060 27.740 -0.051 0.000 2.200 404 C HN 0.496 nan 8.230 nan 0.000 0.491 405 D N 1.902 122.283 120.400 -0.031 0.000 2.329 405 D HA 0.448 5.058 4.640 -0.051 0.000 0.232 405 D C -0.699 175.738 176.300 0.228 0.000 1.088 405 D CA 0.009 54.152 54.000 0.237 0.000 0.835 405 D CB 0.655 41.690 40.800 0.392 0.000 1.078 405 D HN 0.255 nan 8.370 nan 0.000 0.495 406 F N 2.059 122.081 119.950 0.120 0.000 2.410 406 F HA 0.407 4.899 4.527 -0.059 0.000 0.349 406 F C 0.067 176.147 175.800 0.467 0.000 1.117 406 F CA -0.646 57.453 58.000 0.165 0.000 1.104 406 F CB 0.776 39.572 39.000 -0.341 0.000 1.122 406 F HN 0.054 nan 8.300 nan 0.000 0.483 407 L N 5.237 126.872 121.223 0.686 0.000 2.362 407 L HA 0.708 5.018 4.340 -0.051 0.000 0.271 407 L C -0.810 176.237 176.870 0.294 0.000 1.002 407 L CA -0.426 54.744 54.840 0.550 0.000 0.818 407 L CB 2.329 44.660 42.059 0.454 0.000 1.298 407 L HN 0.563 nan 8.230 nan 0.000 0.420 408 I N 2.990 123.368 120.570 -0.320 0.000 2.787 408 I HA 0.451 4.591 4.170 -0.051 0.000 0.294 408 I C -2.747 172.604 176.117 -1.277 0.000 1.365 408 I CA -1.633 59.277 61.300 -0.650 0.000 1.029 408 I CB 3.474 40.885 38.000 -0.982 0.000 1.313 408 I HN 0.387 nan 8.210 nan 0.000 0.431 409 P HA 0.159 nan 4.420 nan 0.000 0.285 409 P C 0.530 177.724 177.300 -0.176 0.000 1.259 409 P CA -0.161 62.643 63.100 -0.493 0.000 0.794 409 P CB 1.936 33.652 31.700 0.026 0.000 0.940 410 V N 2.711 122.533 119.914 -0.153 0.000 2.295 410 V HA -0.193 3.897 4.120 -0.051 0.000 0.246 410 V C 1.297 177.466 176.094 0.125 0.000 1.049 410 V CA 1.839 64.124 62.300 -0.025 0.000 1.024 410 V CB -0.895 30.899 31.823 -0.049 0.000 0.648 410 V HN 0.599 nan 8.190 nan 0.000 0.447 411 Q N -0.144 119.674 119.800 0.030 0.000 2.271 411 Q HA 0.383 4.693 4.340 -0.051 0.000 0.258 411 Q C -0.060 175.812 176.000 -0.213 0.000 0.936 411 Q CA -0.108 55.660 55.803 -0.058 0.000 0.909 411 Q CB 1.785 30.509 28.738 -0.023 0.000 1.253 411 Q HN 0.363 nan 8.270 nan 0.000 0.440 412 T N 0.906 115.163 114.554 -0.494 0.000 2.913 412 T HA 0.061 4.380 4.350 -0.051 0.000 0.287 412 T C 0.966 175.532 174.700 -0.223 0.000 1.008 412 T CA -0.431 61.377 62.100 -0.487 0.000 1.067 412 T CB 0.889 69.301 68.868 -0.759 0.000 0.996 412 T HN 0.510 nan 8.240 nan 0.000 0.513 413 Q N 1.493 121.205 119.800 -0.146 0.000 2.435 413 Q HA 0.005 4.315 4.340 -0.051 0.000 0.207 413 Q C -0.028 175.635 176.000 -0.562 0.000 0.956 413 Q CA 1.037 56.665 55.803 -0.291 0.000 0.917 413 Q CB 0.099 28.714 28.738 -0.205 0.000 0.997 413 Q HN 0.647 nan 8.270 nan 0.000 0.497 414 H N 0.344 119.376 119.070 -0.063 0.000 2.488 414 H HA 0.193 4.718 4.556 -0.051 0.000 0.237 414 H C -2.116 173.157 175.328 -0.091 0.000 1.395 414 H CA -1.675 54.329 56.048 -0.073 0.000 1.491 414 H CB 1.069 30.785 29.762 -0.078 0.000 1.567 414 H HN 0.025 nan 8.280 nan 0.000 0.508 415 P HA 0.051 nan 4.420 nan 0.000 0.228 415 P C 0.826 178.134 177.300 0.013 0.000 1.748 415 P CA -0.152 62.943 63.100 -0.009 0.000 0.909 415 P CB -0.869 30.815 31.700 -0.027 0.000 1.882 416 I N -3.035 117.536 120.570 0.000 0.000 2.993 416 I HA 0.159 4.299 4.170 -0.051 0.000 0.286 416 I C 0.719 176.856 176.117 0.035 0.000 1.215 416 I CA -0.601 60.685 61.300 -0.023 0.000 1.393 416 I CB -0.019 37.902 38.000 -0.133 0.000 1.371 416 I HN 0.004 nan 8.210 nan 0.000 0.602 417 R N 2.578 123.102 120.500 0.040 0.000 3.322 417 R HA -0.207 4.102 4.340 -0.051 0.000 0.253 417 R C -0.086 176.255 176.300 0.068 0.000 0.987 417 R CA 0.966 57.110 56.100 0.073 0.000 0.666 417 R CB -1.945 28.439 30.300 0.139 0.000 1.072 417 R HN 0.901 nan 8.270 nan 0.000 0.447 418 K N -1.686 118.741 120.400 0.045 0.000 3.035 418 K HA -0.278 4.012 4.320 -0.051 0.000 0.262 418 K C 0.835 177.466 176.600 0.051 0.000 1.024 418 K CA 1.020 57.329 56.287 0.037 0.000 0.748 418 K CB -1.705 30.812 32.500 0.028 0.000 1.247 418 K HN 0.936 nan 8.250 nan 0.000 0.482 419 G N -0.105 108.738 108.800 0.071 0.000 2.157 419 G HA2 -0.344 3.585 3.960 -0.051 0.000 0.248 419 G HA3 -0.344 3.585 3.960 -0.051 0.000 0.248 419 G C 0.616 175.592 174.900 0.128 0.000 0.979 419 G CA 0.360 45.520 45.100 0.100 0.000 0.650 419 G HN 0.279 nan 8.290 nan 0.000 0.529 420 L N 0.444 121.744 121.223 0.128 0.000 2.012 420 L HA 0.016 4.326 4.340 -0.051 0.000 0.210 420 L C 2.504 179.439 176.870 0.108 0.000 1.073 420 L CA 2.992 57.891 54.840 0.098 0.000 0.748 420 L CB -0.644 41.463 42.059 0.080 0.000 0.891 420 L HN 0.493 nan 8.230 nan 0.000 0.431 421 H N -2.095 117.007 119.070 0.054 0.000 2.353 421 H HA -0.197 4.331 4.556 -0.047 0.000 0.300 421 H C 2.095 177.484 175.328 0.101 0.000 1.090 421 H CA 1.844 57.929 56.048 0.061 0.000 1.327 421 H CB 0.002 29.797 29.762 0.054 0.000 1.383 421 H HN 0.512 nan 8.280 nan 0.000 0.508 422 H N 1.082 120.235 119.070 0.139 0.000 2.428 422 H HA -0.032 4.495 4.556 -0.048 0.000 0.296 422 H C 2.391 177.745 175.328 0.042 0.000 1.062 422 H CA 1.255 57.349 56.048 0.076 0.000 1.350 422 H CB 0.168 29.959 29.762 0.049 0.000 1.403 422 H HN 0.142 nan 8.280 nan 0.000 0.533 423 K N 0.286 120.715 120.400 0.048 0.000 2.032 423 K HA -0.143 4.147 4.320 -0.051 0.000 0.209 423 K C 2.002 178.575 176.600 -0.045 0.000 1.048 423 K CA 1.946 58.220 56.287 -0.022 0.000 0.927 423 K CB -0.210 32.295 32.500 0.008 0.000 0.712 423 K HN 0.321 nan 8.250 nan 0.000 0.441 424 I N 1.012 121.571 120.570 -0.020 0.000 2.252 424 I HA -0.272 3.867 4.170 -0.051 0.000 0.245 424 I C 2.386 178.508 176.117 0.009 0.000 1.102 424 I CA 0.509 61.798 61.300 -0.018 0.000 1.385 424 I CB -0.218 37.758 38.000 -0.041 0.000 1.064 424 I HN 0.207 nan 8.210 nan 0.000 0.414 425 L N 0.742 121.970 121.223 0.009 0.000 2.012 425 L HA -0.204 4.106 4.340 -0.051 0.000 0.210 425 L C 2.337 179.225 176.870 0.029 0.000 1.073 425 L CA 1.890 56.770 54.840 0.066 0.000 0.748 425 L CB -0.486 41.608 42.059 0.059 0.000 0.891 425 L HN 0.117 nan 8.230 nan 0.000 0.431 426 L N -0.733 120.383 121.223 -0.179 0.000 2.042 426 L HA -0.222 4.088 4.340 -0.051 0.000 0.210 426 L C 2.672 179.530 176.870 -0.020 0.000 1.076 426 L CA 1.339 56.075 54.840 -0.173 0.000 0.749 426 L CB -0.913 40.983 42.059 -0.271 0.000 0.893 426 L HN 0.393 nan 8.230 nan 0.000 0.432 427 A N -0.088 122.718 122.820 -0.024 0.000 1.908 427 A HA -0.227 4.063 4.320 -0.051 0.000 0.218 427 A C 2.120 179.713 177.584 0.015 0.000 1.181 427 A CA 1.940 53.970 52.037 -0.011 0.000 0.627 427 A CB -0.633 18.354 19.000 -0.022 0.000 0.818 427 A HN 0.479 nan 8.150 nan 0.000 0.445 428 N N -1.188 117.554 118.700 0.070 0.000 2.084 428 N HA -0.154 4.556 4.740 -0.051 0.000 0.190 428 N C 1.629 177.190 175.510 0.084 0.000 1.030 428 N CA 1.631 54.756 53.050 0.126 0.000 0.849 428 N CB -0.443 38.194 38.487 0.250 0.000 1.012 428 N HN 0.551 nan 8.380 nan 0.000 0.423 429 F N 2.198 122.033 119.950 -0.191 0.000 2.091 429 F HA -0.192 4.305 4.527 -0.050 0.000 0.299 429 F C 2.168 177.756 175.800 -0.353 0.000 1.103 429 F CA 1.377 59.044 58.000 -0.556 0.000 1.228 429 F CB -0.330 38.350 39.000 -0.533 0.000 0.984 429 F HN -0.065 nan 8.300 nan 0.000 0.477 430 L N -0.180 121.010 121.223 -0.054 0.000 2.044 430 L HA -0.118 4.192 4.340 -0.051 0.000 0.205 430 L C 2.820 179.548 176.870 -0.236 0.000 1.075 430 L CA 1.110 55.860 54.840 -0.150 0.000 0.747 430 L CB -1.196 40.842 42.059 -0.034 0.000 0.903 430 L HN 0.226 nan 8.230 nan 0.000 0.435 431 A N -0.893 121.836 122.820 -0.153 0.000 1.969 431 A HA -0.190 4.100 4.320 -0.051 0.000 0.218 431 A C 2.288 179.778 177.584 -0.157 0.000 1.169 431 A CA 1.188 53.143 52.037 -0.136 0.000 0.635 431 A CB -0.319 18.633 19.000 -0.080 0.000 0.810 431 A HN 0.379 nan 8.150 nan 0.000 0.445 432 Q N -0.361 119.340 119.800 -0.164 0.000 2.046 432 Q HA -0.137 4.172 4.340 -0.051 0.000 0.200 432 Q C 2.453 178.250 176.000 -0.338 0.000 0.975 432 Q CA 2.249 57.996 55.803 -0.093 0.000 0.836 432 Q CB -0.896 27.963 28.738 0.202 0.000 0.896 432 Q HN 0.875 nan 8.270 nan 0.000 0.428 433 T N -1.613 112.525 114.554 -0.692 0.000 2.867 433 T HA -0.128 4.192 4.350 -0.051 0.000 0.268 433 T C 1.708 176.172 174.700 -0.394 0.000 1.057 433 T CA 1.321 62.999 62.100 -0.703 0.000 1.136 433 T CB -0.097 68.252 68.868 -0.866 0.000 0.874 433 T HN 0.337 nan 8.240 nan 0.000 0.466 434 E N 1.559 121.561 120.200 -0.330 0.000 2.051 434 E HA -0.115 4.205 4.350 -0.051 0.000 0.192 434 E C 2.437 178.929 176.600 -0.180 0.000 0.991 434 E CA 1.126 57.374 56.400 -0.253 0.000 0.799 434 E CB -0.463 29.104 29.700 -0.223 0.000 0.748 434 E HN 0.650 nan 8.360 nan 0.000 0.449 435 A N 0.950 123.689 122.820 -0.135 0.000 1.930 435 A HA -0.107 4.183 4.320 -0.051 0.000 0.217 435 A C 2.209 179.800 177.584 0.011 0.000 1.175 435 A CA 0.909 52.908 52.037 -0.062 0.000 0.627 435 A CB -0.593 18.373 19.000 -0.056 0.000 0.815 435 A HN 0.309 nan 8.150 nan 0.000 0.443 436 L N -1.181 120.027 121.223 -0.024 0.000 2.083 436 L HA -0.216 4.094 4.340 -0.051 0.000 0.209 436 L C 2.805 179.634 176.870 -0.069 0.000 1.083 436 L CA 1.889 56.675 54.840 -0.091 0.000 0.752 436 L CB -0.370 41.542 42.059 -0.245 0.000 0.899 436 L HN 0.653 nan 8.230 nan 0.000 0.433 437 M N -0.325 119.212 119.600 -0.104 0.000 2.098 437 M HA -0.197 4.252 4.480 -0.051 0.000 0.262 437 M C 2.209 178.486 176.300 -0.038 0.000 1.072 437 M CA 1.839 57.092 55.300 -0.077 0.000 1.133 437 M CB 0.001 32.513 32.600 -0.148 0.000 1.344 437 M HN -0.046 nan 8.290 nan 0.000 0.414 438 K N 0.387 120.753 120.400 -0.058 0.000 2.116 438 K HA 0.162 4.451 4.320 -0.051 0.000 0.203 438 K C 1.186 177.798 176.600 0.020 0.000 1.052 438 K CA 0.595 56.863 56.287 -0.032 0.000 0.952 438 K CB -0.294 32.169 32.500 -0.062 0.000 0.729 438 K HN 0.670 nan 8.250 nan 0.000 0.446 439 G N 2.046 110.871 108.800 0.041 0.000 2.601 439 G HA2 -0.332 3.598 3.960 -0.051 0.000 0.261 439 G HA3 -0.332 3.598 3.960 -0.051 0.000 0.261 439 G C -0.609 174.348 174.900 0.094 0.000 1.289 439 G CA 0.038 45.207 45.100 0.115 0.000 0.920 439 G HN 0.277 nan 8.290 nan 0.000 0.571 440 K N -0.532 119.978 120.400 0.183 0.000 2.535 440 K HA 0.590 4.880 4.320 -0.051 0.000 0.250 440 K C -0.050 176.620 176.600 0.117 0.000 0.948 440 K CA -0.844 55.530 56.287 0.145 0.000 0.796 440 K CB 0.981 33.611 32.500 0.215 0.000 1.216 440 K HN 0.547 nan 8.250 nan 0.000 0.432 441 L N 5.484 126.747 121.223 0.067 0.000 2.418 441 L HA 0.269 4.579 4.340 -0.051 0.000 0.265 441 L C -1.570 175.321 176.870 0.035 0.000 1.143 441 L CA -2.027 52.840 54.840 0.044 0.000 0.809 441 L CB 0.674 42.751 42.059 0.030 0.000 1.124 441 L HN 0.557 nan 8.230 nan 0.000 0.456 442 P HA -0.231 nan 4.420 nan 0.000 0.216 442 P C 1.185 178.493 177.300 0.013 0.000 1.154 442 P CA 1.285 64.391 63.100 0.010 0.000 0.865 442 P CB 0.025 31.726 31.700 0.001 0.000 0.789 443 E N 0.488 120.696 120.200 0.013 0.000 2.153 443 E HA -0.218 4.101 4.350 -0.051 0.000 0.194 443 E C 1.641 178.249 176.600 0.014 0.000 0.988 443 E CA 1.368 57.775 56.400 0.011 0.000 0.811 443 E CB -0.949 28.756 29.700 0.009 0.000 0.746 443 E HN 0.389 nan 8.360 nan 0.000 0.466 444 E N 1.271 121.482 120.200 0.019 0.000 2.046 444 E HA -0.046 4.273 4.350 -0.051 0.000 0.190 444 E C 2.213 178.828 176.600 0.026 0.000 0.982 444 E CA 1.111 57.524 56.400 0.021 0.000 0.800 444 E CB -0.167 29.547 29.700 0.024 0.000 0.756 444 E HN 0.385 nan 8.360 nan 0.000 0.449 445 A N 1.677 124.518 122.820 0.036 0.000 1.933 445 A HA -0.202 4.088 4.320 -0.051 0.000 0.218 445 A C 2.112 179.711 177.584 0.026 0.000 1.175 445 A CA 1.511 53.572 52.037 0.040 0.000 0.628 445 A CB -0.477 18.551 19.000 0.047 0.000 0.814 445 A HN 0.095 nan 8.150 nan 0.000 0.444 446 R N 0.086 120.597 120.500 0.018 0.000 2.083 446 R HA -0.169 4.141 4.340 -0.051 0.000 0.237 446 R C 2.041 178.348 176.300 0.012 0.000 1.137 446 R CA 1.983 58.091 56.100 0.013 0.000 0.951 446 R CB -0.291 30.015 30.300 0.009 0.000 0.851 446 R HN 0.489 nan 8.270 nan 0.000 0.434 447 K N 0.204 120.611 120.400 0.011 0.000 2.097 447 K HA -0.163 4.127 4.320 -0.051 0.000 0.206 447 K C 2.061 178.666 176.600 0.008 0.000 1.049 447 K CA 1.892 58.183 56.287 0.008 0.000 0.933 447 K CB -0.052 32.451 32.500 0.006 0.000 0.717 447 K HN 0.413 nan 8.250 nan 0.000 0.442 448 E N 0.540 120.747 120.200 0.012 0.000 2.077 448 E HA -0.172 4.147 4.350 -0.051 0.000 0.193 448 E C 1.900 178.507 176.600 0.012 0.000 0.989 448 E CA 0.744 57.152 56.400 0.012 0.000 0.800 448 E CB 0.016 29.727 29.700 0.018 0.000 0.746 448 E HN 0.057 nan 8.360 nan 0.000 0.452 449 L N 1.212 122.444 121.223 0.015 0.000 2.083 449 L HA -0.185 4.125 4.340 -0.051 0.000 0.209 449 L C 2.326 179.201 176.870 0.008 0.000 1.083 449 L CA 1.611 56.458 54.840 0.013 0.000 0.752 449 L CB -0.878 41.191 42.059 0.015 0.000 0.899 449 L HN 0.129 nan 8.230 nan 0.000 0.433 450 Q N -0.833 118.972 119.800 0.007 0.000 2.084 450 Q HA -0.083 4.227 4.340 -0.051 0.000 0.202 450 Q C 2.264 178.266 176.000 0.003 0.000 0.978 450 Q CA 1.712 57.517 55.803 0.005 0.000 0.844 450 Q CB -0.263 28.478 28.738 0.004 0.000 0.898 450 Q HN 0.516 nan 8.270 nan 0.000 0.426 451 A N 0.358 123.180 122.820 0.003 0.000 2.067 451 A HA 0.028 4.317 4.320 -0.051 0.000 0.219 451 A C 2.026 179.610 177.584 0.001 0.000 1.158 451 A CA 1.397 53.435 52.037 0.001 0.000 0.661 451 A CB -0.302 18.698 19.000 0.001 0.000 0.801 451 A HN 0.311 nan 8.150 nan 0.000 0.452 452 A N -1.529 121.293 122.820 0.002 0.000 2.238 452 A HA 0.414 4.703 4.320 -0.051 0.000 0.208 452 A C 1.680 179.264 177.584 0.001 0.000 1.177 452 A CA 1.077 53.115 52.037 0.001 0.000 0.804 452 A CB -0.950 18.052 19.000 0.003 0.000 0.823 452 A HN 1.827 nan 8.150 nan 0.000 0.482 453 G N -0.273 108.527 108.800 0.001 0.000 2.160 453 G HA2 -0.226 3.704 3.960 -0.051 0.000 0.244 453 G HA3 -0.226 3.704 3.960 -0.051 0.000 0.244 453 G C -0.018 174.882 174.900 0.000 0.000 1.022 453 G CA 0.206 45.306 45.100 0.000 0.000 0.741 453 G HN 0.381 nan 8.290 nan 0.000 0.508 454 K N 1.257 121.658 120.400 0.002 0.000 2.350 454 K HA 0.384 4.673 4.320 -0.051 0.000 0.279 454 K C 1.278 177.880 176.600 0.002 0.000 1.027 454 K CA 0.437 56.725 56.287 0.002 0.000 0.969 454 K CB 1.183 33.685 32.500 0.004 0.000 0.954 454 K HN 0.720 nan 8.250 nan 0.000 0.474 455 S N 2.461 118.162 115.700 0.001 0.000 2.573 455 S HA 0.075 4.515 4.470 -0.051 0.000 0.277 455 S C -1.657 172.945 174.600 0.003 0.000 1.346 455 S CA -0.920 57.281 58.200 0.001 0.000 1.034 455 S CB 0.638 63.838 63.200 0.001 0.000 0.879 455 S HN 0.290 nan 8.310 nan 0.000 0.528 456 P HA -0.164 nan 4.420 nan 0.000 0.217 456 P C 1.446 178.748 177.300 0.005 0.000 1.151 456 P CA 1.688 64.791 63.100 0.004 0.000 0.849 456 P CB 0.036 31.738 31.700 0.003 0.000 0.787 457 E N -0.488 119.714 120.200 0.004 0.000 2.047 457 E HA -0.199 4.121 4.350 -0.051 0.000 0.191 457 E C 1.499 178.103 176.600 0.007 0.000 0.987 457 E CA 1.386 57.789 56.400 0.005 0.000 0.799 457 E CB -0.467 29.235 29.700 0.004 0.000 0.752 457 E HN 0.079 nan 8.360 nan 0.000 0.449 458 D N 0.647 121.050 120.400 0.005 0.000 2.117 458 D HA -0.163 4.446 4.640 -0.051 0.000 0.197 458 D C 2.065 178.372 176.300 0.011 0.000 0.987 458 D CA 0.751 54.754 54.000 0.005 0.000 0.829 458 D CB -0.296 40.505 40.800 0.000 0.000 0.961 458 D HN 0.239 nan 8.370 nan 0.000 0.460 459 L N 0.844 122.073 121.223 0.010 0.000 2.012 459 L HA -0.182 4.127 4.340 -0.051 0.000 0.210 459 L C 2.221 179.102 176.870 0.019 0.000 1.073 459 L CA 1.631 56.480 54.840 0.014 0.000 0.748 459 L CB -0.098 41.967 42.059 0.010 0.000 0.891 459 L HN -0.034 nan 8.230 nan 0.000 0.431 460 E N -0.299 119.910 120.200 0.016 0.000 2.085 460 E HA -0.277 4.043 4.350 -0.051 0.000 0.194 460 E C 2.184 178.800 176.600 0.028 0.000 0.994 460 E CA 1.545 57.955 56.400 0.016 0.000 0.801 460 E CB 0.059 29.765 29.700 0.011 0.000 0.743 460 E HN 0.504 nan 8.360 nan 0.000 0.453 461 K N -0.061 120.360 120.400 0.036 0.000 2.062 461 K HA -0.112 4.178 4.320 -0.051 0.000 0.205 461 K C 2.014 178.688 176.600 0.123 0.000 1.051 461 K CA 0.547 56.872 56.287 0.063 0.000 0.941 461 K CB 0.037 32.562 32.500 0.042 0.000 0.719 461 K HN 0.060 nan 8.250 nan 0.000 0.440 462 L N 0.888 122.163 121.223 0.087 0.000 2.179 462 L HA -0.060 4.250 4.340 -0.051 0.000 0.208 462 L C 2.047 178.993 176.870 0.126 0.000 1.096 462 L CA 0.982 55.889 54.840 0.112 0.000 0.779 462 L CB -0.808 41.274 42.059 0.038 0.000 0.922 462 L HN 0.114 nan 8.230 nan 0.000 0.443 463 L N 1.449 122.709 121.223 0.062 0.000 1.978 463 L HA -0.178 4.131 4.340 -0.051 0.000 0.218 463 L C -0.470 176.390 176.870 -0.018 0.000 1.075 463 L CA 2.443 57.296 54.840 0.021 0.000 0.767 463 L CB -1.819 40.244 42.059 0.006 0.000 0.890 463 L HN 0.198 nan 8.230 nan 0.000 0.434 464 P HA -0.180 nan 4.420 nan 0.000 0.218 464 P C 1.073 178.223 177.300 -0.250 0.000 1.148 464 P CA 1.804 64.804 63.100 -0.167 0.000 0.822 464 P CB -0.345 31.224 31.700 -0.218 0.000 0.784 465 H N -0.326 118.675 119.070 -0.115 0.000 2.491 465 H HA 0.027 4.550 4.556 -0.054 0.000 0.290 465 H C 1.697 176.888 175.328 -0.227 0.000 1.050 465 H CA 1.044 57.004 56.048 -0.146 0.000 1.309 465 H CB -0.010 29.706 29.762 -0.077 0.000 1.392 465 H HN 0.029 nan 8.280 nan 0.000 0.554 466 K N 0.387 120.747 120.400 -0.068 0.000 2.367 466 K HA 0.163 4.453 4.320 -0.051 0.000 0.194 466 K C -0.011 176.506 176.600 -0.138 0.000 1.027 466 K CA 0.093 56.350 56.287 -0.050 0.000 1.075 466 K CB 0.795 33.324 32.500 0.048 0.000 0.845 466 K HN 0.046 nan 8.250 nan 0.000 0.529 467 V N 2.110 121.866 119.914 -0.263 0.000 2.607 467 V HA 0.263 4.352 4.120 -0.051 0.000 0.289 467 V C -0.330 175.483 176.094 -0.468 0.000 1.053 467 V CA -0.385 61.801 62.300 -0.189 0.000 0.996 467 V CB 0.509 32.265 31.823 -0.112 0.000 0.995 467 V HN -0.044 nan 8.190 nan 0.000 0.476 468 F N 2.497 122.455 119.950 0.014 0.000 2.493 468 F HA 0.340 4.832 4.527 -0.058 0.000 0.329 468 F C 1.280 177.100 175.800 0.033 0.000 1.126 468 F CA -0.713 57.307 58.000 0.033 0.000 0.937 468 F CB 1.730 40.754 39.000 0.041 0.000 1.146 468 F HN 0.696 nan 8.300 nan 0.000 0.442 469 E N 2.055 122.354 120.200 0.165 0.000 2.204 469 E HA 0.205 4.525 4.350 -0.051 0.000 0.194 469 E C 1.367 178.037 176.600 0.118 0.000 0.989 469 E CA 0.669 57.133 56.400 0.106 0.000 0.824 469 E CB 0.012 29.753 29.700 0.068 0.000 0.756 469 E HN 0.817 nan 8.360 nan 0.000 0.477 470 G N 2.250 111.145 108.800 0.158 0.000 2.564 470 G HA2 -0.469 3.460 3.960 -0.051 0.000 0.273 470 G HA3 -0.469 3.460 3.960 -0.051 0.000 0.273 470 G C 0.310 175.250 174.900 0.067 0.000 1.242 470 G CA 0.238 45.402 45.100 0.107 0.000 0.951 470 G HN 0.445 nan 8.290 nan 0.000 0.564 471 N N -1.382 117.347 118.700 0.048 0.000 2.714 471 N HA -0.182 4.528 4.740 -0.051 0.000 0.250 471 N C 0.275 175.795 175.510 0.017 0.000 1.117 471 N CA 1.868 54.947 53.050 0.049 0.000 0.719 471 N CB -0.558 37.969 38.487 0.068 0.000 1.081 471 N HN 0.828 nan 8.380 nan 0.000 0.557 472 R N 0.754 121.245 120.500 -0.016 0.000 2.198 472 R HA 0.360 4.669 4.340 -0.051 0.000 0.339 472 R C -2.142 174.108 176.300 -0.082 0.000 1.020 472 R CA -1.448 54.611 56.100 -0.068 0.000 0.864 472 R CB 0.969 31.211 30.300 -0.097 0.000 1.105 472 R HN 0.168 nan 8.270 nan 0.000 0.463 473 P HA 0.132 nan 4.420 nan 0.000 0.279 473 P C -0.870 176.397 177.300 -0.054 0.000 1.239 473 P CA -0.339 62.740 63.100 -0.034 0.000 0.789 473 P CB 1.643 33.339 31.700 -0.006 0.000 0.933 474 T N -0.875 113.689 114.554 0.016 0.000 2.883 474 T HA 0.475 4.795 4.350 -0.051 0.000 0.301 474 T C -0.556 174.230 174.700 0.143 0.000 1.158 474 T CA -0.977 61.148 62.100 0.043 0.000 1.007 474 T CB 0.981 69.786 68.868 -0.105 0.000 1.186 474 T HN 0.282 nan 8.240 nan 0.000 0.499 475 N N 0.190 119.017 118.700 0.212 0.000 2.443 475 N HA 0.599 5.309 4.740 -0.051 0.000 0.295 475 N C -1.010 174.648 175.510 0.246 0.000 1.076 475 N CA -0.819 52.391 53.050 0.267 0.000 0.919 475 N CB 1.573 40.256 38.487 0.328 0.000 1.176 475 N HN 0.518 nan 8.380 nan 0.000 0.487 476 S N 1.646 117.490 115.700 0.241 0.000 2.530 476 S HA 0.461 4.900 4.470 -0.051 0.000 0.322 476 S C -0.499 174.337 174.600 0.392 0.000 1.085 476 S CA -0.536 57.842 58.200 0.297 0.000 1.096 476 S CB 0.304 63.615 63.200 0.185 0.000 0.988 476 S HN 0.355 nan 8.310 nan 0.000 0.466 477 I N 3.837 124.690 120.570 0.472 0.000 2.354 477 I HA 0.424 4.564 4.170 -0.051 0.000 0.286 477 I C -0.830 175.506 176.117 0.365 0.000 1.007 477 I CA -0.636 60.922 61.300 0.430 0.000 1.167 477 I CB 1.368 39.641 38.000 0.455 0.000 1.320 477 I HN 0.233 nan 8.210 nan 0.000 0.458 478 V N 7.109 127.162 119.914 0.231 0.000 2.604 478 V HA 0.579 4.668 4.120 -0.051 0.000 0.305 478 V C -0.555 175.556 176.094 0.028 0.000 1.043 478 V CA -0.693 61.538 62.300 -0.116 0.000 0.888 478 V CB 1.556 33.323 31.823 -0.093 0.000 0.995 478 V HN 0.532 nan 8.190 nan 0.000 0.429 479 F N -0.047 119.924 119.950 0.036 0.000 2.599 479 F HA 0.599 5.097 4.527 -0.049 0.000 0.311 479 F C 1.159 176.986 175.800 0.046 0.000 1.076 479 F CA -0.862 57.172 58.000 0.055 0.000 0.937 479 F CB 1.127 40.161 39.000 0.057 0.000 1.282 479 F HN 0.299 nan 8.300 nan 0.000 0.460 480 T N -0.522 114.166 114.554 0.224 0.000 2.665 480 T HA -0.162 4.157 4.350 -0.051 0.000 0.268 480 T C 0.292 175.067 174.700 0.124 0.000 1.035 480 T CA 1.885 64.060 62.100 0.126 0.000 1.151 480 T CB -0.203 68.741 68.868 0.127 0.000 0.862 480 T HN 0.621 nan 8.240 nan 0.000 0.438 481 K N -0.493 120.042 120.400 0.225 0.000 2.578 481 K HA 0.391 4.681 4.320 -0.051 0.000 0.269 481 K C -2.135 174.652 176.600 0.312 0.000 0.941 481 K CA -0.757 55.657 56.287 0.211 0.000 0.847 481 K CB 1.369 33.948 32.500 0.132 0.000 1.397 481 K HN -0.072 nan 8.250 nan 0.000 0.422 482 L N 3.962 125.367 121.223 0.304 0.000 2.387 482 L HA 0.245 4.554 4.340 -0.051 0.000 0.267 482 L C -0.275 176.694 176.870 0.165 0.000 1.197 482 L CA 0.304 55.289 54.840 0.241 0.000 1.070 482 L CB -0.130 42.096 42.059 0.278 0.000 1.349 482 L HN 0.677 nan 8.230 nan 0.000 0.422 483 T N 0.739 115.350 114.554 0.095 0.000 2.881 483 T HA 0.442 4.762 4.350 -0.051 0.000 0.278 483 T C -1.718 172.871 174.700 -0.186 0.000 0.982 483 T CA -1.741 60.320 62.100 -0.065 0.000 0.989 483 T CB 0.996 69.857 68.868 -0.012 0.000 1.058 483 T HN 0.186 nan 8.240 nan 0.000 0.529 484 P HA -0.086 nan 4.420 nan 0.000 0.215 484 P C 1.223 178.469 177.300 -0.089 0.000 1.157 484 P CA 0.934 63.874 63.100 -0.267 0.000 0.874 484 P CB -0.138 31.366 31.700 -0.327 0.000 0.790 485 F N -0.096 119.748 119.950 -0.177 0.000 2.075 485 F HA -0.196 4.301 4.527 -0.051 0.000 0.297 485 F C 2.021 177.771 175.800 -0.084 0.000 1.113 485 F CA 1.463 59.388 58.000 -0.124 0.000 1.218 485 F CB -0.502 38.397 39.000 -0.170 0.000 0.984 485 F HN -0.247 nan 8.300 nan 0.000 0.472 486 I N 0.129 120.804 120.570 0.175 0.000 2.252 486 I HA -0.235 3.905 4.170 -0.051 0.000 0.245 486 I C 2.429 178.475 176.117 -0.118 0.000 1.102 486 I CA 1.062 62.386 61.300 0.040 0.000 1.385 486 I CB -1.429 36.612 38.000 0.068 0.000 1.064 486 I HN 0.291 nan 8.210 nan 0.000 0.414 487 L N 1.598 122.761 121.223 -0.100 0.000 2.042 487 L HA -0.117 4.192 4.340 -0.051 0.000 0.210 487 L C 2.421 179.302 176.870 0.020 0.000 1.076 487 L CA 2.326 57.119 54.840 -0.078 0.000 0.749 487 L CB -1.244 40.778 42.059 -0.062 0.000 0.893 487 L HN 0.212 nan 8.230 nan 0.000 0.432 488 G N -1.207 107.596 108.800 0.006 0.000 2.440 488 G HA2 -0.267 3.662 3.960 -0.051 0.000 0.218 488 G HA3 -0.267 3.662 3.960 -0.051 0.000 0.218 488 G C 1.606 176.562 174.900 0.094 0.000 1.154 488 G CA 0.889 46.084 45.100 0.158 0.000 0.767 488 G HN 0.665 nan 8.290 nan 0.000 0.552 489 A N 0.528 123.289 122.820 -0.098 0.000 1.902 489 A HA 0.083 4.373 4.320 -0.051 0.000 0.217 489 A C 2.456 180.082 177.584 0.071 0.000 1.181 489 A CA 1.339 53.350 52.037 -0.043 0.000 0.623 489 A CB -0.408 18.522 19.000 -0.116 0.000 0.818 489 A HN 0.360 nan 8.150 nan 0.000 0.443 490 L N -0.626 120.634 121.223 0.062 0.000 2.046 490 L HA -0.176 4.134 4.340 -0.051 0.000 0.208 490 L C 2.496 179.621 176.870 0.426 0.000 1.077 490 L CA 1.292 56.230 54.840 0.164 0.000 0.747 490 L CB -0.545 41.526 42.059 0.020 0.000 0.896 490 L HN 0.381 nan 8.230 nan 0.000 0.432 491 I N -0.035 120.831 120.570 0.494 0.000 2.179 491 I HA -0.293 3.846 4.170 -0.051 0.000 0.242 491 I C 2.825 179.290 176.117 0.581 0.000 1.088 491 I CA 1.273 62.996 61.300 0.705 0.000 1.357 491 I CB -0.558 37.786 38.000 0.574 0.000 1.051 491 I HN 0.194 nan 8.210 nan 0.000 0.409 492 A N 0.468 123.487 122.820 0.333 0.000 1.933 492 A HA -0.267 4.023 4.320 -0.051 0.000 0.218 492 A C 2.421 179.982 177.584 -0.038 0.000 1.175 492 A CA 1.877 53.934 52.037 0.033 0.000 0.628 492 A CB -0.683 18.254 19.000 -0.104 0.000 0.814 492 A HN 0.471 nan 8.150 nan 0.000 0.444 493 M N -1.852 117.793 119.600 0.076 0.000 2.080 493 M HA -0.209 4.241 4.480 -0.051 0.000 0.260 493 M C 2.006 178.234 176.300 -0.119 0.000 1.068 493 M CA 1.982 57.276 55.300 -0.010 0.000 1.109 493 M CB -0.270 32.304 32.600 -0.043 0.000 1.342 493 M HN 0.520 nan 8.290 nan 0.000 0.405 494 Y N 0.506 120.758 120.300 -0.079 0.000 2.314 494 Y HA -0.173 4.347 4.550 -0.051 0.000 0.293 494 Y C 2.263 178.117 175.900 -0.077 0.000 1.129 494 Y CA 1.601 59.532 58.100 -0.282 0.000 1.201 494 Y CB -0.221 37.608 38.460 -1.052 0.000 0.999 494 Y HN 0.354 nan 8.280 nan 0.000 0.541 495 E N -0.712 119.641 120.200 0.256 0.000 2.058 495 E HA -0.244 4.076 4.350 -0.051 0.000 0.194 495 E C 1.786 178.495 176.600 0.181 0.000 0.997 495 E CA 1.491 58.080 56.400 0.315 0.000 0.801 495 E CB -0.181 29.662 29.700 0.238 0.000 0.746 495 E HN 0.582 nan 8.360 nan 0.000 0.450 496 H N 0.307 119.405 119.070 0.047 0.000 2.470 496 H HA -0.001 4.525 4.556 -0.050 0.000 0.289 496 H C 1.969 177.187 175.328 -0.184 0.000 1.033 496 H CA 0.879 56.773 56.048 -0.257 0.000 1.331 496 H CB -0.063 29.125 29.762 -0.957 0.000 1.414 496 H HN 0.108 nan 8.280 nan 0.000 0.545 497 K N 1.184 121.566 120.400 -0.030 0.000 2.009 497 K HA -0.134 4.156 4.320 -0.051 0.000 0.210 497 K C 2.087 178.709 176.600 0.037 0.000 1.049 497 K CA 1.406 57.670 56.287 -0.038 0.000 0.929 497 K CB -0.197 32.245 32.500 -0.096 0.000 0.714 497 K HN 0.128 nan 8.250 nan 0.000 0.440 498 I N 0.637 121.279 120.570 0.120 0.000 2.208 498 I HA -0.265 3.874 4.170 -0.051 0.000 0.245 498 I C 2.300 178.510 176.117 0.155 0.000 1.097 498 I CA 1.177 62.566 61.300 0.148 0.000 1.363 498 I CB -0.284 37.855 38.000 0.231 0.000 1.051 498 I HN 0.214 nan 8.210 nan 0.000 0.413 499 F N 1.041 121.071 119.950 0.132 0.000 2.102 499 F HA -0.203 4.294 4.527 -0.051 0.000 0.298 499 F C 2.325 178.203 175.800 0.130 0.000 1.105 499 F CA 1.651 59.772 58.000 0.201 0.000 1.239 499 F CB -0.413 38.828 39.000 0.403 0.000 0.991 499 F HN -0.226 nan 8.300 nan 0.000 0.474 500 V N 0.752 120.732 119.914 0.110 0.000 2.295 500 V HA -0.336 3.754 4.120 -0.051 0.000 0.246 500 V C 2.357 178.290 176.094 -0.269 0.000 1.049 500 V CA 2.342 64.611 62.300 -0.052 0.000 1.024 500 V CB -0.945 30.925 31.823 0.079 0.000 0.648 500 V HN 0.425 nan 8.190 nan 0.000 0.447 501 Q N 0.021 119.630 119.800 -0.320 0.000 2.084 501 Q HA -0.148 4.162 4.340 -0.051 0.000 0.202 501 Q C 2.420 178.016 176.000 -0.673 0.000 0.978 501 Q CA 1.709 57.089 55.803 -0.705 0.000 0.844 501 Q CB -0.598 27.682 28.738 -0.763 0.000 0.898 501 Q HN 0.728 nan 8.270 nan 0.000 0.426 502 G N 1.316 109.962 108.800 -0.256 0.000 2.446 502 G HA2 -0.237 3.693 3.960 -0.051 0.000 0.217 502 G HA3 -0.237 3.693 3.960 -0.051 0.000 0.217 502 G C 1.385 176.232 174.900 -0.088 0.000 1.168 502 G CA 0.646 45.726 45.100 -0.033 0.000 0.771 502 G HN 0.163 nan 8.290 nan 0.000 0.551 503 I N 0.963 121.364 120.570 -0.281 0.000 2.226 503 I HA -0.131 4.009 4.170 -0.051 0.000 0.245 503 I C 2.897 178.927 176.117 -0.145 0.000 1.100 503 I CA 1.149 62.312 61.300 -0.228 0.000 1.374 503 I CB -1.014 36.763 38.000 -0.372 0.000 1.057 503 I HN 0.249 nan 8.210 nan 0.000 0.413 504 M N -1.332 118.119 119.600 -0.247 0.000 2.213 504 M HA -0.213 4.237 4.480 -0.051 0.000 0.263 504 M C 1.899 178.104 176.300 -0.158 0.000 1.062 504 M CA 1.554 56.701 55.300 -0.254 0.000 1.105 504 M CB -0.365 32.005 32.600 -0.383 0.000 1.385 504 M HN 0.269 nan 8.290 nan 0.000 0.417 505 W N 0.219 121.487 121.300 -0.053 0.000 3.047 505 W HA 0.027 4.655 4.660 -0.052 0.000 0.250 505 W C 0.412 176.972 176.519 0.070 0.000 1.314 505 W CA 0.407 57.762 57.345 0.017 0.000 1.540 505 W CB -0.850 28.676 29.460 0.109 0.000 1.127 505 W HN 0.352 nan 8.180 nan 0.000 0.679 506 D N -0.008 120.516 120.400 0.207 0.000 2.870 506 D HA -0.205 4.405 4.640 -0.051 0.000 0.228 506 D C -0.061 176.374 176.300 0.225 0.000 1.147 506 D CA 0.931 55.029 54.000 0.162 0.000 0.757 506 D CB -1.372 39.498 40.800 0.117 0.000 1.091 506 D HN 0.245 nan 8.370 nan 0.000 0.429 507 I N -3.952 116.774 120.570 0.260 0.000 3.076 507 I HA 0.537 4.677 4.170 -0.051 0.000 0.313 507 I C 0.480 176.739 176.117 0.236 0.000 1.053 507 I CA -1.066 60.386 61.300 0.254 0.000 1.048 507 I CB 1.183 39.315 38.000 0.221 0.000 1.264 507 I HN -0.155 nan 8.210 nan 0.000 0.498 508 N N 1.593 120.379 118.700 0.142 0.000 2.462 508 N HA 0.237 4.947 4.740 -0.051 0.000 0.242 508 N C 0.127 175.600 175.510 -0.063 0.000 1.010 508 N CA -0.058 52.968 53.050 -0.040 0.000 0.939 508 N CB 1.005 39.292 38.487 -0.334 0.000 1.127 508 N HN 0.657 nan 8.380 nan 0.000 0.509 509 S N 2.469 118.036 115.700 -0.221 0.000 2.555 509 S HA 0.063 4.503 4.470 -0.051 0.000 0.230 509 S C 0.567 174.796 174.600 -0.618 0.000 0.978 509 S CA 0.550 58.438 58.200 -0.521 0.000 0.934 509 S CB -0.189 62.475 63.200 -0.893 0.000 0.766 509 S HN 0.622 nan 8.310 nan 0.000 0.533 510 F N 0.856 120.871 119.950 0.109 0.000 2.706 510 F HA 0.257 4.754 4.527 -0.050 0.000 0.313 510 F C 0.594 176.411 175.800 0.029 0.000 1.096 510 F CA -0.870 57.200 58.000 0.117 0.000 1.219 510 F CB 0.363 39.427 39.000 0.107 0.000 1.051 510 F HN 0.084 nan 8.300 nan 0.000 0.568 511 D N -0.116 120.317 120.400 0.055 0.000 2.487 511 D HA 0.316 4.926 4.640 -0.051 0.000 0.262 511 D C -0.121 176.079 176.300 -0.167 0.000 1.130 511 D CA -0.554 53.366 54.000 -0.134 0.000 1.038 511 D CB 0.559 41.243 40.800 -0.193 0.000 1.142 511 D HN 0.048 nan 8.370 nan 0.000 0.575 512 Q N -0.716 118.865 119.800 -0.366 0.000 3.576 512 Q HA 0.114 4.423 4.340 -0.051 0.000 0.249 512 Q C -0.796 175.086 176.000 -0.197 0.000 0.771 512 Q CA -0.533 55.153 55.803 -0.194 0.000 0.897 512 Q CB -1.272 27.393 28.738 -0.122 0.000 1.551 512 Q HN 0.749 nan 8.270 nan 0.000 0.388 513 W N 0.926 122.255 121.300 0.049 0.000 2.525 513 W HA 0.109 4.739 4.660 -0.051 0.000 0.259 513 W C 1.928 178.476 176.519 0.049 0.000 1.253 513 W CA 0.987 58.362 57.345 0.049 0.000 1.262 513 W CB 0.277 29.770 29.460 0.054 0.000 1.122 513 W HN 0.625 nan 8.180 nan 0.000 0.607 514 G N 0.342 109.274 108.800 0.220 0.000 2.679 514 G HA2 -0.142 3.787 3.960 -0.051 0.000 0.212 514 G HA3 -0.142 3.787 3.960 -0.051 0.000 0.212 514 G C 1.325 176.279 174.900 0.090 0.000 1.137 514 G CA 1.115 46.303 45.100 0.147 0.000 0.787 514 G HN 0.293 nan 8.290 nan 0.000 0.534 515 V N -2.527 117.430 119.914 0.072 0.000 3.406 515 V HA 0.233 4.323 4.120 -0.051 0.000 0.263 515 V C 1.973 178.104 176.094 0.062 0.000 1.172 515 V CA 1.449 63.774 62.300 0.041 0.000 1.140 515 V CB 0.103 31.930 31.823 0.005 0.000 0.784 515 V HN 0.322 nan 8.190 nan 0.000 0.467 516 E N 0.361 120.628 120.200 0.111 0.000 2.047 516 E HA -0.174 4.146 4.350 -0.051 0.000 0.191 516 E C 2.004 178.659 176.600 0.091 0.000 0.987 516 E CA 1.615 58.090 56.400 0.124 0.000 0.799 516 E CB -0.182 29.644 29.700 0.211 0.000 0.752 516 E HN 0.552 nan 8.360 nan 0.000 0.449 517 L N 0.285 121.558 121.223 0.084 0.000 2.012 517 L HA -0.084 4.226 4.340 -0.051 0.000 0.210 517 L C 2.149 179.046 176.870 0.046 0.000 1.073 517 L CA 2.408 57.284 54.840 0.061 0.000 0.748 517 L CB -1.019 41.072 42.059 0.053 0.000 0.891 517 L HN 0.202 nan 8.230 nan 0.000 0.431 518 G N -0.914 107.908 108.800 0.037 0.000 2.440 518 G HA2 -0.272 3.658 3.960 -0.051 0.000 0.218 518 G HA3 -0.272 3.658 3.960 -0.051 0.000 0.218 518 G C 1.683 176.597 174.900 0.024 0.000 1.154 518 G CA 0.890 46.003 45.100 0.023 0.000 0.767 518 G HN 0.430 nan 8.290 nan 0.000 0.552 519 K N 0.034 120.452 120.400 0.031 0.000 2.057 519 K HA -0.086 4.204 4.320 -0.051 0.000 0.207 519 K C 2.750 179.372 176.600 0.035 0.000 1.049 519 K CA 1.322 57.627 56.287 0.030 0.000 0.931 519 K CB -0.191 32.329 32.500 0.033 0.000 0.714 519 K HN 0.382 nan 8.250 nan 0.000 0.440 520 Q N 0.673 120.499 119.800 0.045 0.000 2.050 520 Q HA -0.094 4.216 4.340 -0.051 0.000 0.202 520 Q C 2.205 178.233 176.000 0.048 0.000 0.980 520 Q CA 1.185 57.017 55.803 0.047 0.000 0.840 520 Q CB -0.101 28.668 28.738 0.052 0.000 0.898 520 Q HN 0.293 nan 8.270 nan 0.000 0.424 521 L N 0.026 121.277 121.223 0.047 0.000 2.141 521 L HA -0.112 4.198 4.340 -0.051 0.000 0.209 521 L C 2.449 179.346 176.870 0.046 0.000 1.094 521 L CA 0.760 55.634 54.840 0.057 0.000 0.763 521 L CB -0.631 41.457 42.059 0.048 0.000 0.908 521 L HN 0.221 nan 8.230 nan 0.000 0.437 522 A N -0.156 122.680 122.820 0.028 0.000 1.898 522 A HA -0.153 4.136 4.320 -0.051 0.000 0.216 522 A C 2.270 179.870 177.584 0.027 0.000 1.181 522 A CA 1.188 53.236 52.037 0.017 0.000 0.620 522 A CB -0.226 18.780 19.000 0.010 0.000 0.819 522 A HN 0.128 nan 8.150 nan 0.000 0.442 523 K N 0.492 120.911 120.400 0.032 0.000 2.152 523 K HA -0.095 4.195 4.320 -0.051 0.000 0.206 523 K C 1.799 178.426 176.600 0.044 0.000 1.048 523 K CA 1.511 57.819 56.287 0.034 0.000 0.933 523 K CB -0.326 32.194 32.500 0.033 0.000 0.721 523 K HN 0.575 nan 8.250 nan 0.000 0.447 524 K N 0.047 120.483 120.400 0.060 0.000 2.103 524 K HA 0.030 4.320 4.320 -0.051 0.000 0.204 524 K C 2.231 178.895 176.600 0.107 0.000 1.052 524 K CA 0.912 57.248 56.287 0.083 0.000 0.945 524 K CB -0.059 32.507 32.500 0.110 0.000 0.722 524 K HN 0.066 nan 8.250 nan 0.000 0.443 525 I N 0.938 121.564 120.570 0.094 0.000 2.500 525 I HA -0.184 3.956 4.170 -0.051 0.000 0.252 525 I C 2.454 178.599 176.117 0.046 0.000 1.142 525 I CA 0.749 62.092 61.300 0.071 0.000 1.451 525 I CB -0.094 37.892 38.000 -0.024 0.000 1.093 525 I HN 0.227 nan 8.210 nan 0.000 0.430 526 E N 1.642 121.862 120.200 0.034 0.000 2.048 526 E HA -0.252 4.068 4.350 -0.051 0.000 0.202 526 E C -0.613 176.003 176.600 0.028 0.000 1.021 526 E CA 2.079 58.494 56.400 0.025 0.000 0.825 526 E CB -0.775 28.937 29.700 0.021 0.000 0.756 526 E HN 0.320 nan 8.360 nan 0.000 0.454 527 P HA -0.115 nan 4.420 nan 0.000 0.223 527 P C 0.467 177.787 177.300 0.034 0.000 1.151 527 P CA 1.222 64.340 63.100 0.029 0.000 0.787 527 P CB -0.056 31.661 31.700 0.028 0.000 0.788 528 E N -0.142 120.087 120.200 0.048 0.000 2.274 528 E HA -0.029 4.291 4.350 -0.051 0.000 0.194 528 E C 2.039 178.665 176.600 0.043 0.000 0.996 528 E CA 0.480 56.914 56.400 0.057 0.000 0.840 528 E CB -0.405 29.356 29.700 0.102 0.000 0.772 528 E HN 0.305 nan 8.360 nan 0.000 0.491 529 L N 1.076 122.318 121.223 0.032 0.000 2.217 529 L HA -0.049 4.260 4.340 -0.051 0.000 0.211 529 L C 0.926 177.806 176.870 0.017 0.000 1.107 529 L CA 0.553 55.406 54.840 0.022 0.000 0.783 529 L CB -0.227 41.841 42.059 0.016 0.000 0.919 529 L HN 0.046 nan 8.230 nan 0.000 0.442 530 E N 0.495 120.705 120.200 0.017 0.000 2.384 530 E HA 0.328 4.647 4.350 -0.051 0.000 0.266 530 E C 0.562 177.169 176.600 0.011 0.000 1.012 530 E CA 0.453 56.860 56.400 0.012 0.000 0.901 530 E CB 0.560 30.267 29.700 0.012 0.000 0.967 530 E HN 0.255 nan 8.360 nan 0.000 0.435 531 G N 1.725 110.529 108.800 0.007 0.000 2.796 531 G HA2 -0.269 3.661 3.960 -0.051 0.000 0.571 531 G HA3 -0.269 3.661 3.960 -0.051 0.000 0.571 531 G C 0.511 175.414 174.900 0.004 0.000 1.370 531 G CA -0.143 44.960 45.100 0.005 0.000 0.856 531 G HN 0.607 nan 8.290 nan 0.000 0.538 532 S N -1.224 114.478 115.700 0.003 0.000 2.524 532 S HA 0.394 4.834 4.470 -0.051 0.000 0.216 532 S C 1.439 176.042 174.600 0.006 0.000 0.987 532 S CA 1.083 59.284 58.200 0.001 0.000 0.909 532 S CB -0.062 63.137 63.200 -0.001 0.000 0.781 532 S HN 2.273 nan 8.310 nan 0.000 0.521 533 S N 1.940 117.646 115.700 0.009 0.000 2.562 533 S HA 0.622 5.062 4.470 -0.051 0.000 0.281 533 S C 0.320 174.931 174.600 0.019 0.000 1.333 533 S CA -0.440 57.767 58.200 0.012 0.000 1.052 533 S CB 0.584 63.792 63.200 0.012 0.000 0.884 533 S HN 0.650 nan 8.310 nan 0.000 0.506 534 A N 3.151 125.983 122.820 0.019 0.000 2.511 534 A HA 0.477 4.766 4.320 -0.051 0.000 0.242 534 A C 0.057 177.662 177.584 0.035 0.000 1.069 534 A CA -0.581 51.472 52.037 0.027 0.000 0.763 534 A CB -0.145 18.869 19.000 0.024 0.000 1.001 534 A HN 0.972 nan 8.150 nan 0.000 0.498 535 V N 2.961 122.906 119.914 0.051 0.000 2.370 535 V HA 0.443 4.532 4.120 -0.051 0.000 0.279 535 V C 1.074 177.216 176.094 0.080 0.000 1.029 535 V CA 0.537 62.882 62.300 0.075 0.000 0.870 535 V CB 1.178 33.069 31.823 0.114 0.000 0.984 535 V HN 1.127 nan 8.190 nan 0.000 0.451 536 T N -1.606 112.980 114.554 0.054 0.000 3.111 536 T HA 0.010 4.330 4.350 -0.051 0.000 0.284 536 T C 1.357 176.058 174.700 0.001 0.000 0.983 536 T CA 0.423 62.546 62.100 0.038 0.000 0.900 536 T CB 0.203 69.081 68.868 0.017 0.000 1.132 536 T HN 0.628 nan 8.240 nan 0.000 0.531 537 S N 0.594 116.260 115.700 -0.056 0.000 2.561 537 S HA 0.096 4.536 4.470 -0.051 0.000 0.225 537 S C 0.689 175.067 174.600 -0.371 0.000 0.977 537 S CA -0.230 57.828 58.200 -0.237 0.000 0.926 537 S CB -0.539 62.453 63.200 -0.347 0.000 0.769 537 S HN 0.690 nan 8.310 nan 0.000 0.533 538 H N 1.628 120.703 119.070 0.008 0.000 2.915 538 H HA 0.340 4.866 4.556 -0.050 0.000 0.298 538 H C -0.294 175.037 175.328 0.005 0.000 1.516 538 H CA -0.537 55.515 56.048 0.007 0.000 1.480 538 H CB 0.167 29.933 29.762 0.008 0.000 1.847 538 H HN 0.387 nan 8.280 nan 0.000 0.806 539 D N -0.264 120.227 120.400 0.152 0.000 2.362 539 D HA -0.080 4.530 4.640 -0.051 0.000 0.238 539 D C 1.024 177.366 176.300 0.069 0.000 1.212 539 D CA 0.280 54.327 54.000 0.077 0.000 0.902 539 D CB 0.931 41.763 40.800 0.054 0.000 1.180 539 D HN 0.544 nan 8.370 nan 0.000 0.445 540 S N 0.193 115.917 115.700 0.040 0.000 2.419 540 S HA -0.218 4.221 4.470 -0.051 0.000 0.233 540 S C 2.014 176.628 174.600 0.023 0.000 1.016 540 S CA 1.216 59.436 58.200 0.032 0.000 0.974 540 S CB -0.321 62.891 63.200 0.020 0.000 0.786 540 S HN 0.568 nan 8.310 nan 0.000 0.492 541 S N 1.635 117.342 115.700 0.012 0.000 2.338 541 S HA -0.127 4.313 4.470 -0.051 0.000 0.218 541 S C 2.011 176.605 174.600 -0.010 0.000 1.032 541 S CA 1.976 60.172 58.200 -0.006 0.000 0.999 541 S CB -1.352 61.839 63.200 -0.016 0.000 0.905 541 S HN 0.700 nan 8.310 nan 0.000 0.439 542 T N 3.026 117.573 114.554 -0.012 0.000 2.665 542 T HA -0.108 4.211 4.350 -0.051 0.000 0.268 542 T C 1.748 176.433 174.700 -0.026 0.000 1.035 542 T CA 1.675 63.740 62.100 -0.058 0.000 1.151 542 T CB -0.720 68.073 68.868 -0.125 0.000 0.862 542 T HN 0.426 nan 8.240 nan 0.000 0.438 543 N N 1.068 119.795 118.700 0.045 0.000 2.104 543 N HA -0.054 4.656 4.740 -0.051 0.000 0.190 543 N C 2.195 177.737 175.510 0.052 0.000 1.024 543 N CA 1.411 54.504 53.050 0.072 0.000 0.853 543 N CB -0.972 37.566 38.487 0.086 0.000 1.008 543 N HN 0.516 nan 8.380 nan 0.000 0.424 544 G N 1.144 109.967 108.800 0.039 0.000 2.418 544 G HA2 -0.144 3.786 3.960 -0.051 0.000 0.217 544 G HA3 -0.144 3.786 3.960 -0.051 0.000 0.217 544 G C 1.695 176.633 174.900 0.063 0.000 1.158 544 G CA 0.378 45.505 45.100 0.044 0.000 0.771 544 G HN 0.229 nan 8.290 nan 0.000 0.545 545 L N 0.029 121.272 121.223 0.033 0.000 2.056 545 L HA 0.035 4.344 4.340 -0.051 0.000 0.207 545 L C 2.816 179.749 176.870 0.105 0.000 1.078 545 L CA 0.593 55.463 54.840 0.050 0.000 0.749 545 L CB -0.318 41.738 42.059 -0.005 0.000 0.901 545 L HN 0.175 nan 8.230 nan 0.000 0.433 546 I N -0.975 119.629 120.570 0.056 0.000 2.226 546 I HA -0.313 3.827 4.170 -0.051 0.000 0.245 546 I C 2.852 179.013 176.117 0.074 0.000 1.100 546 I CA 1.366 62.698 61.300 0.053 0.000 1.374 546 I CB -0.304 37.714 38.000 0.029 0.000 1.057 546 I HN 0.229 nan 8.210 nan 0.000 0.413 547 S N 0.724 116.474 115.700 0.085 0.000 2.359 547 S HA -0.260 4.180 4.470 -0.051 0.000 0.224 547 S C 2.095 176.755 174.600 0.101 0.000 1.035 547 S CA 1.517 59.765 58.200 0.080 0.000 1.018 547 S CB -0.487 62.760 63.200 0.079 0.000 0.876 547 S HN 0.434 nan 8.310 nan 0.000 0.448 548 F N 1.690 121.639 119.950 -0.002 0.000 2.126 548 F HA -0.039 4.458 4.527 -0.050 0.000 0.299 548 F C 1.854 177.652 175.800 -0.004 0.000 1.096 548 F CA 1.599 59.597 58.000 -0.003 0.000 1.255 548 F CB -0.385 38.611 39.000 -0.006 0.000 0.997 548 F HN 0.237 nan 8.300 nan 0.000 0.479 549 I N 0.362 120.991 120.570 0.099 0.000 2.163 549 I HA -0.345 3.794 4.170 -0.051 0.000 0.243 549 I C 2.357 178.432 176.117 -0.070 0.000 1.085 549 I CA 1.634 62.936 61.300 0.003 0.000 1.347 549 I CB -0.490 37.545 38.000 0.058 0.000 1.044 549 I HN 0.070 nan 8.210 nan 0.000 0.408 550 K N 0.044 120.421 120.400 -0.037 0.000 2.097 550 K HA -0.227 4.063 4.320 -0.051 0.000 0.205 550 K C 2.154 178.707 176.600 -0.078 0.000 1.050 550 K CA 1.155 57.417 56.287 -0.041 0.000 0.938 550 K CB -0.223 32.270 32.500 -0.012 0.000 0.718 550 K HN 0.406 nan 8.250 nan 0.000 0.442 551 Q N 0.470 120.200 119.800 -0.115 0.000 2.123 551 Q HA -0.129 4.181 4.340 -0.051 0.000 0.199 551 Q C 1.732 177.606 176.000 -0.209 0.000 0.966 551 Q CA 1.115 56.831 55.803 -0.144 0.000 0.845 551 Q CB 0.379 29.033 28.738 -0.139 0.000 0.907 551 Q HN 0.257 nan 8.270 nan 0.000 0.439 552 Q N -0.131 119.472 119.800 -0.328 0.000 2.408 552 Q HA -0.025 4.284 4.340 -0.051 0.000 0.205 552 Q C 1.711 177.595 176.000 -0.192 0.000 0.919 552 Q CA 0.473 56.066 55.803 -0.349 0.000 0.932 552 Q CB 0.233 28.573 28.738 -0.663 0.000 1.058 552 Q HN 0.477 nan 8.270 nan 0.000 0.517 553 R N -0.033 120.384 120.500 -0.138 0.000 2.280 553 R HA -0.007 4.303 4.340 -0.051 0.000 0.207 553 R C 0.339 176.604 176.300 -0.058 0.000 1.043 553 R CA 1.130 57.182 56.100 -0.079 0.000 1.006 553 R CB 0.173 30.441 30.300 -0.054 0.000 0.885 553 R HN -0.043 nan 8.270 nan 0.000 0.467 554 D N 0.634 120.996 120.400 -0.063 0.000 2.407 554 D HA 0.038 4.647 4.640 -0.051 0.000 0.208 554 D C -0.175 176.099 176.300 -0.044 0.000 1.083 554 D CA 0.276 54.249 54.000 -0.045 0.000 0.844 554 D CB 0.583 41.360 40.800 -0.039 0.000 0.967 554 D HN 0.088 nan 8.370 nan 0.000 0.506 555 T N 1.708 116.227 114.554 -0.058 0.000 2.908 555 T HA 0.025 4.345 4.350 -0.051 0.000 0.301 555 T C 0.529 175.208 174.700 -0.034 0.000 1.019 555 T CA 0.389 62.459 62.100 -0.050 0.000 1.152 555 T CB 1.198 70.026 68.868 -0.067 0.000 0.966 555 T HN -0.143 nan 8.240 nan 0.000 0.540 556 K N 3.489 123.875 120.400 -0.024 0.000 2.253 556 K HA 0.457 4.747 4.320 -0.051 0.000 0.277 556 K C -0.227 176.366 176.600 -0.012 0.000 1.053 556 K CA -0.406 55.872 56.287 -0.015 0.000 0.892 556 K CB 0.682 33.175 32.500 -0.012 0.000 1.102 556 K HN 0.475 nan 8.250 nan 0.000 0.469 557 L N 0.000 121.218 121.223 -0.008 0.000 2.949 557 L HA 0.000 4.310 4.340 -0.051 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 -0.001 0.000 0.961 557 L HN 0.000 nan 8.230 nan 0.000 0.502