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 2pwf_1_D DATA FIRST_RESID 2 DATA SEQUENCE PGAPWWKSAV FYQVYPRSFK DTNGDGIGDF KGLTEKLDYL KGLGIDAIWI DATA SEQUENCE NPHYASPNTD NGYDISDYRE VMKEYGTMED FDRLMAELKK RGMRLMVDVV DATA SEQUENCE INHSSDQHEW FKSSRASKDN PYRDYYFWRD GKDGHEPNNY PSFFGGSAWE DATA SEQUENCE KDPVTGQYYL HYFGRQQPDL NWDTPKLREE LYAMLRFWLD KGVSGMRFAT DATA SEQUENCE VATYSKTPGF PDLTPEQMKN FAEAYTQGPN LHRYLQEMHE KVFDHYDAVT DATA SEQUENCE AGEIFGAPLN QVPLFIDSRR KELDMAFTFD LIRYDRALDR WHTIPRTLAD DATA SEQUENCE FRQTIDKVDA IAGEYGWNTF FLGNHDNPRA VSHFGDDRPQ WREASAKALA DATA SEQUENCE TVTLTQRGTP FIFQGDELGM TNYPFKTLQD FDDIEVKGFF QDYVETGKAT DATA SEQUENCE AEELLTNVAL TSRDNARTPF QWDDSANAGF TTGKPWLKVN PNYTEINAAR DATA SEQUENCE EIGDPKSVYS FYRNLISIRH ETPALSTGSY RDIDPSNADV YAYTRSQDGE DATA SEQUENCE TYLVVVNFKA EPRSFTLPDG MHIAETLIES SSPAAPAAGA ASLELQPWQS DATA SEQUENCE GIYKVK 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.273 177.300 -0.045 0.000 1.155 2 P CA 0.000 63.088 63.100 -0.021 0.000 0.800 2 P CB 0.000 31.693 31.700 -0.011 0.000 0.726 3 G N 1.679 110.452 108.800 -0.046 0.000 2.752 3 G HA2 0.315 3.994 3.960 -0.469 0.000 0.226 3 G HA3 0.315 3.994 3.960 -0.469 0.000 0.226 3 G C 0.254 175.077 174.900 -0.127 0.000 1.185 3 G CA 0.212 45.269 45.100 -0.072 0.000 0.854 3 G HN 0.754 nan 8.290 nan 0.000 0.540 4 A N 3.098 125.808 122.820 -0.185 0.000 2.293 4 A HA 0.762 4.801 4.320 -0.469 0.000 0.302 4 A C -1.609 175.741 177.584 -0.390 0.000 1.119 4 A CA -1.253 50.587 52.037 -0.328 0.000 0.823 4 A CB 0.458 19.209 19.000 -0.415 0.000 1.097 4 A HN 0.646 nan 8.150 nan 0.000 0.491 5 P HA -0.048 nan 4.420 nan 0.000 0.266 5 P C 1.011 177.886 177.300 -0.708 0.000 1.193 5 P CA -0.250 62.388 63.100 -0.769 0.000 0.770 5 P CB 0.276 31.030 31.700 -1.577 0.000 0.836 6 W N 3.766 124.873 121.300 -0.323 0.000 2.331 6 W HA -0.152 4.225 4.660 -0.472 0.000 0.291 6 W C 1.234 177.733 176.519 -0.033 0.000 1.214 6 W CA 0.982 58.251 57.345 -0.127 0.000 1.228 6 W CB -1.407 28.061 29.460 0.013 0.000 1.135 6 W HN 0.527 nan 8.180 nan 0.000 0.537 7 W N 1.590 122.271 121.300 -1.032 0.000 2.595 7 W HA 0.081 4.463 4.660 -0.463 0.000 0.257 7 W C 1.489 177.848 176.519 -0.267 0.000 1.267 7 W CA 0.622 57.425 57.345 -0.904 0.000 1.300 7 W CB -1.238 27.537 29.460 -1.142 0.000 1.120 7 W HN -0.037 nan 8.180 nan 0.000 0.618 8 K N 1.265 121.328 120.400 -0.563 0.000 2.288 8 K HA -0.066 3.973 4.320 -0.469 0.000 0.201 8 K C 1.905 178.464 176.600 -0.068 0.000 1.048 8 K CA 1.625 57.591 56.287 -0.535 0.000 0.956 8 K CB -0.080 31.693 32.500 -1.212 0.000 0.746 8 K HN 0.106 nan 8.250 nan 0.000 0.461 9 S N -0.616 115.076 115.700 -0.014 0.000 2.578 9 S HA 0.315 4.504 4.470 -0.469 0.000 0.231 9 S C 0.451 175.202 174.600 0.253 0.000 0.994 9 S CA -0.714 57.558 58.200 0.121 0.000 0.956 9 S CB 0.545 63.781 63.200 0.060 0.000 0.870 9 S HN 0.153 nan 8.310 nan 0.000 0.494 10 A N 1.217 124.228 122.820 0.318 0.000 2.304 10 A HA 0.705 4.744 4.320 -0.469 0.000 0.271 10 A C -0.232 177.573 177.584 0.368 0.000 1.091 10 A CA -0.488 51.783 52.037 0.389 0.000 0.812 10 A CB 0.704 19.998 19.000 0.490 0.000 1.056 10 A HN 0.407 nan 8.150 nan 0.000 0.489 11 V N 2.076 122.165 119.914 0.291 0.000 2.409 11 V HA 0.414 4.252 4.120 -0.469 0.000 0.291 11 V C -0.872 175.324 176.094 0.171 0.000 1.020 11 V CA -0.144 62.292 62.300 0.226 0.000 0.848 11 V CB 0.693 32.578 31.823 0.103 0.000 0.990 11 V HN 0.714 nan 8.190 nan 0.000 0.430 12 F N 3.798 123.698 119.950 -0.082 0.000 2.403 12 F HA 0.604 4.860 4.527 -0.451 0.000 0.326 12 F C -0.341 175.491 175.800 0.053 0.000 1.081 12 F CA -0.588 57.301 58.000 -0.184 0.000 1.041 12 F CB 1.434 39.813 39.000 -1.035 0.000 1.234 12 F HN 0.448 nan 8.300 nan 0.000 0.503 13 Y N 1.853 122.281 120.300 0.213 0.000 2.406 13 Y HA 0.309 4.591 4.550 -0.447 0.000 0.340 13 Y C -0.754 175.299 175.900 0.256 0.000 0.975 13 Y CA -0.854 57.370 58.100 0.207 0.000 1.056 13 Y CB 1.385 39.899 38.460 0.091 0.000 1.210 13 Y HN 0.546 nan 8.280 nan 0.000 0.448 14 Q N 5.336 125.231 119.800 0.158 0.000 2.303 14 Q HA 0.589 4.648 4.340 -0.469 0.000 0.257 14 Q C -1.748 174.140 176.000 -0.187 0.000 0.941 14 Q CA -0.670 55.183 55.803 0.082 0.000 0.931 14 Q CB 1.192 30.010 28.738 0.134 0.000 1.215 14 Q HN 0.623 nan 8.270 nan 0.000 0.437 15 V N 5.120 124.920 119.914 -0.189 0.000 2.398 15 V HA 0.165 4.003 4.120 -0.469 0.000 0.286 15 V C -0.958 174.993 176.094 -0.238 0.000 1.026 15 V CA -0.688 61.427 62.300 -0.309 0.000 0.868 15 V CB 1.069 32.612 31.823 -0.466 0.000 0.982 15 V HN 0.700 nan 8.190 nan 0.000 0.443 16 Y N 8.378 128.543 120.300 -0.224 0.000 2.700 16 Y HA 0.385 4.650 4.550 -0.475 0.000 0.333 16 Y C -1.808 174.054 175.900 -0.063 0.000 1.036 16 Y CA -2.595 55.446 58.100 -0.099 0.000 1.287 16 Y CB 1.428 39.972 38.460 0.141 0.000 1.132 16 Y HN 0.527 nan 8.280 nan 0.000 0.510 17 P HA -0.294 nan 4.420 nan 0.000 0.218 17 P C 1.489 178.597 177.300 -0.321 0.000 1.154 17 P CA 1.960 64.761 63.100 -0.498 0.000 0.872 17 P CB 0.169 31.169 31.700 -1.168 0.000 0.790 18 R N -0.528 119.751 120.500 -0.369 0.000 2.170 18 R HA -0.079 3.980 4.340 -0.469 0.000 0.242 18 R C 0.769 177.264 176.300 0.325 0.000 1.145 18 R CA 1.672 57.710 56.100 -0.103 0.000 0.984 18 R CB -0.235 29.805 30.300 -0.434 0.000 0.869 18 R HN 0.155 nan 8.270 nan 0.000 0.455 19 S N -0.979 114.987 115.700 0.443 0.000 2.819 19 S HA 0.115 4.304 4.470 -0.469 0.000 0.249 19 S C 0.090 174.957 174.600 0.444 0.000 1.030 19 S CA -0.681 57.798 58.200 0.464 0.000 1.052 19 S CB 0.296 63.820 63.200 0.540 0.000 1.017 19 S HN 0.215 nan 8.310 nan 0.000 0.576 20 F N 2.686 122.868 119.950 0.388 0.000 2.202 20 F HA 0.518 4.769 4.527 -0.460 0.000 0.279 20 F C 0.421 176.622 175.800 0.668 0.000 1.077 20 F CA 0.810 59.028 58.000 0.363 0.000 1.193 20 F CB 0.293 39.386 39.000 0.154 0.000 1.090 20 F HN -0.068 nan 8.300 nan 0.000 0.516 21 K N 0.650 121.330 120.400 0.468 0.000 2.565 21 K HA 0.234 4.273 4.320 -0.469 0.000 0.251 21 K C -2.172 174.362 176.600 -0.109 0.000 0.956 21 K CA -0.551 55.800 56.287 0.107 0.000 0.809 21 K CB 1.167 33.518 32.500 -0.248 0.000 1.267 21 K HN 0.098 nan 8.250 nan 0.000 0.438 22 D N 1.650 121.764 120.400 -0.476 0.000 2.233 22 D HA 0.272 4.630 4.640 -0.469 0.000 0.240 22 D C 0.198 176.311 176.300 -0.311 0.000 1.074 22 D CA -0.365 53.379 54.000 -0.425 0.000 0.838 22 D CB 1.499 41.884 40.800 -0.691 0.000 1.124 22 D HN 0.572 nan 8.370 nan 0.000 0.475 23 T N 0.084 114.524 114.554 -0.190 0.000 3.044 23 T HA 0.090 4.159 4.350 -0.469 0.000 0.260 23 T C 0.663 175.295 174.700 -0.114 0.000 1.019 23 T CA -0.354 61.654 62.100 -0.153 0.000 0.921 23 T CB -0.226 68.574 68.868 -0.113 0.000 1.053 23 T HN 0.406 nan 8.240 nan 0.000 0.533 24 N N 0.547 119.183 118.700 -0.107 0.000 2.240 24 N HA 0.240 4.698 4.740 -0.469 0.000 0.240 24 N C 1.319 176.787 175.510 -0.071 0.000 1.277 24 N CA 0.149 53.155 53.050 -0.074 0.000 0.873 24 N CB 0.077 38.536 38.487 -0.047 0.000 1.222 24 N HN 0.434 nan 8.380 nan 0.000 0.507 25 G N 1.904 110.644 108.800 -0.099 0.000 2.175 25 G HA2 -0.368 3.311 3.960 -0.469 0.000 0.265 25 G HA3 -0.368 3.311 3.960 -0.469 0.000 0.265 25 G C 0.429 175.303 174.900 -0.043 0.000 0.979 25 G CA 0.782 45.835 45.100 -0.079 0.000 0.663 25 G HN 0.637 nan 8.290 nan 0.000 0.533 26 D N -0.325 120.055 120.400 -0.033 0.000 2.349 26 D HA 0.337 4.696 4.640 -0.469 0.000 0.224 26 D C 1.841 178.176 176.300 0.058 0.000 1.029 26 D CA 0.758 54.763 54.000 0.008 0.000 0.879 26 D CB -0.667 40.136 40.800 0.004 0.000 0.906 26 D HN 1.585 nan 8.370 nan 0.000 0.528 27 G N 0.071 108.899 108.800 0.046 0.000 2.157 27 G HA2 -0.244 3.435 3.960 -0.469 0.000 0.248 27 G HA3 -0.244 3.435 3.960 -0.469 0.000 0.248 27 G C 0.035 175.181 174.900 0.410 0.000 0.979 27 G CA 0.220 45.434 45.100 0.190 0.000 0.650 27 G HN 0.439 nan 8.290 nan 0.000 0.529 28 I N 1.030 121.735 120.570 0.225 0.000 2.498 28 I HA 0.556 4.445 4.170 -0.469 0.000 0.290 28 I C 1.111 177.336 176.117 0.180 0.000 1.032 28 I CA -0.677 60.791 61.300 0.280 0.000 1.073 28 I CB 1.897 39.948 38.000 0.085 0.000 1.251 28 I HN 0.141 nan 8.210 nan 0.000 0.426 29 G N 3.623 112.629 108.800 0.344 0.000 2.614 29 G HA2 0.384 4.062 3.960 -0.469 0.000 0.239 29 G HA3 0.384 4.062 3.960 -0.469 0.000 0.239 29 G C -0.914 173.982 174.900 -0.006 0.000 1.240 29 G CA 0.024 45.234 45.100 0.183 0.000 0.842 29 G HN 0.773 nan 8.290 nan 0.000 0.584 30 D N -1.462 118.893 120.400 -0.076 0.000 2.664 30 D HA 0.397 4.756 4.640 -0.469 0.000 0.292 30 D C 0.345 176.574 176.300 -0.119 0.000 1.214 30 D CA -0.845 53.067 54.000 -0.148 0.000 0.932 30 D CB 0.392 41.183 40.800 -0.016 0.000 1.420 30 D HN 0.141 nan 8.370 nan 0.000 0.471 31 F N 0.217 120.157 119.950 -0.017 0.000 2.134 31 F HA 0.027 4.270 4.527 -0.473 0.000 0.299 31 F C 2.140 177.925 175.800 -0.026 0.000 1.097 31 F CA 1.054 59.041 58.000 -0.023 0.000 1.264 31 F CB -0.586 38.443 39.000 0.049 0.000 1.001 31 F HN 0.303 nan 8.300 nan 0.000 0.479 32 K N -0.274 120.232 120.400 0.176 0.000 2.147 32 K HA -0.096 3.942 4.320 -0.469 0.000 0.205 32 K C 2.438 179.044 176.600 0.010 0.000 1.049 32 K CA 1.078 57.404 56.287 0.065 0.000 0.936 32 K CB -0.812 31.705 32.500 0.028 0.000 0.722 32 K HN 0.360 nan 8.250 nan 0.000 0.446 33 G N 1.705 110.506 108.800 0.001 0.000 2.421 33 G HA2 -0.249 3.429 3.960 -0.469 0.000 0.216 33 G HA3 -0.249 3.429 3.960 -0.469 0.000 0.216 33 G C 1.422 176.334 174.900 0.021 0.000 1.171 33 G CA 0.563 45.630 45.100 -0.055 0.000 0.775 33 G HN 0.185 nan 8.290 nan 0.000 0.543 34 L N 0.989 122.310 121.223 0.163 0.000 2.046 34 L HA 0.006 4.064 4.340 -0.469 0.000 0.208 34 L C 2.771 179.714 176.870 0.123 0.000 1.077 34 L CA 2.706 57.706 54.840 0.268 0.000 0.747 34 L CB -1.124 41.034 42.059 0.165 0.000 0.896 34 L HN 0.173 nan 8.230 nan 0.000 0.432 35 T N -0.646 113.940 114.554 0.052 0.000 2.788 35 T HA -0.216 3.853 4.350 -0.469 0.000 0.268 35 T C 1.752 176.437 174.700 -0.026 0.000 1.044 35 T CA 1.546 63.642 62.100 -0.007 0.000 1.139 35 T CB -0.208 68.645 68.868 -0.026 0.000 0.867 35 T HN 0.495 nan 8.240 nan 0.000 0.454 36 E N 0.510 120.679 120.200 -0.052 0.000 2.160 36 E HA -0.150 3.918 4.350 -0.469 0.000 0.195 36 E C 1.410 177.934 176.600 -0.127 0.000 0.991 36 E CA 0.845 57.178 56.400 -0.111 0.000 0.810 36 E CB 0.174 29.767 29.700 -0.178 0.000 0.742 36 E HN 0.139 nan 8.360 nan 0.000 0.466 37 K N 0.181 120.526 120.400 -0.093 0.000 2.387 37 K HA 0.101 4.140 4.320 -0.469 0.000 0.198 37 K C 1.679 178.362 176.600 0.137 0.000 1.022 37 K CA -0.020 56.250 56.287 -0.029 0.000 1.128 37 K CB 0.289 32.761 32.500 -0.046 0.000 0.853 37 K HN 0.264 nan 8.250 nan 0.000 0.523 38 L N 0.709 121.969 121.223 0.061 0.000 2.131 38 L HA -0.192 3.867 4.340 -0.469 0.000 0.210 38 L C 1.464 178.355 176.870 0.035 0.000 1.092 38 L CA 1.157 56.018 54.840 0.034 0.000 0.759 38 L CB -0.295 41.753 42.059 -0.018 0.000 0.903 38 L HN 0.120 nan 8.230 nan 0.000 0.435 39 D N -0.835 119.590 120.400 0.042 0.000 2.219 39 D HA -0.215 4.144 4.640 -0.469 0.000 0.205 39 D C 1.854 178.209 176.300 0.093 0.000 0.970 39 D CA 1.078 55.104 54.000 0.043 0.000 0.851 39 D CB -0.032 40.787 40.800 0.032 0.000 0.943 39 D HN 0.348 nan 8.370 nan 0.000 0.488 40 Y N 1.710 122.032 120.300 0.038 0.000 2.114 40 Y HA -0.156 4.110 4.550 -0.473 0.000 0.284 40 Y C 2.183 178.146 175.900 0.104 0.000 1.143 40 Y CA 1.358 59.522 58.100 0.107 0.000 1.135 40 Y CB -0.544 38.027 38.460 0.186 0.000 0.980 40 Y HN -0.129 nan 8.280 nan 0.000 0.499 41 L N 0.169 121.349 121.223 -0.072 0.000 2.083 41 L HA -0.184 3.875 4.340 -0.469 0.000 0.209 41 L C 2.475 179.237 176.870 -0.180 0.000 1.083 41 L CA 1.728 56.407 54.840 -0.270 0.000 0.752 41 L CB -0.608 41.306 42.059 -0.241 0.000 0.899 41 L HN 0.133 nan 8.230 nan 0.000 0.433 42 K N 0.868 121.214 120.400 -0.090 0.000 2.057 42 K HA -0.104 3.935 4.320 -0.469 0.000 0.207 42 K C 1.977 178.550 176.600 -0.046 0.000 1.049 42 K CA 1.543 57.794 56.287 -0.059 0.000 0.931 42 K CB -0.740 31.736 32.500 -0.039 0.000 0.714 42 K HN 0.196 nan 8.250 nan 0.000 0.440 43 G N 0.673 109.450 108.800 -0.039 0.000 2.432 43 G HA2 -0.218 3.460 3.960 -0.469 0.000 0.219 43 G HA3 -0.218 3.460 3.960 -0.469 0.000 0.219 43 G C 1.368 176.264 174.900 -0.006 0.000 1.135 43 G CA 0.940 46.043 45.100 0.005 0.000 0.767 43 G HN 0.352 nan 8.290 nan 0.000 0.550 44 L N 0.544 121.706 121.223 -0.102 0.000 2.217 44 L HA 0.299 4.358 4.340 -0.469 0.000 0.211 44 L C 1.903 178.731 176.870 -0.070 0.000 1.107 44 L CA 1.960 56.713 54.840 -0.146 0.000 0.783 44 L CB -0.103 41.813 42.059 -0.237 0.000 0.919 44 L HN 0.466 nan 8.230 nan 0.000 0.442 45 G N -1.084 107.704 108.800 -0.021 0.000 2.148 45 G HA2 -0.150 3.529 3.960 -0.469 0.000 0.157 45 G HA3 -0.150 3.529 3.960 -0.469 0.000 0.157 45 G C 0.039 175.023 174.900 0.139 0.000 1.012 45 G CA -0.068 45.079 45.100 0.078 0.000 0.677 45 G HN 0.142 nan 8.290 nan 0.000 0.506 46 I N 1.825 122.420 120.570 0.042 0.000 2.556 46 I HA 0.221 4.110 4.170 -0.469 0.000 0.284 46 I C 0.797 176.921 176.117 0.012 0.000 1.114 46 I CA -0.202 61.124 61.300 0.045 0.000 1.418 46 I CB 0.917 38.903 38.000 -0.023 0.000 1.394 46 I HN 0.067 nan 8.210 nan 0.000 0.552 47 D N 4.577 124.985 120.400 0.015 0.000 2.277 47 D HA 0.218 4.577 4.640 -0.469 0.000 0.209 47 D C 0.522 176.709 176.300 -0.188 0.000 0.970 47 D CA 0.691 54.658 54.000 -0.055 0.000 0.874 47 D CB 0.947 41.771 40.800 0.041 0.000 0.982 47 D HN 0.614 nan 8.370 nan 0.000 0.504 48 A N 0.311 122.951 122.820 -0.301 0.000 2.574 48 A HA 0.625 4.664 4.320 -0.469 0.000 0.297 48 A C -1.329 176.134 177.584 -0.201 0.000 1.062 48 A CA -0.574 51.219 52.037 -0.407 0.000 0.686 48 A CB 1.361 19.828 19.000 -0.888 0.000 1.285 48 A HN -0.005 nan 8.150 nan 0.000 0.403 49 I N 1.194 121.787 120.570 0.038 0.000 2.441 49 I HA 0.417 4.305 4.170 -0.469 0.000 0.295 49 I C -0.915 175.488 176.117 0.477 0.000 0.994 49 I CA -0.367 61.075 61.300 0.237 0.000 1.144 49 I CB 1.779 39.833 38.000 0.091 0.000 1.314 49 I HN 0.798 nan 8.210 nan 0.000 0.445 50 W N 9.141 130.700 121.300 0.432 0.000 2.376 50 W HA 0.654 4.768 4.660 -0.910 0.000 0.312 50 W C -1.051 175.609 176.519 0.236 0.000 1.060 50 W CA -1.581 56.016 57.345 0.420 0.000 1.221 50 W CB 0.631 30.455 29.460 0.605 0.000 1.281 50 W HN 0.303 nan 8.180 nan 0.000 0.456 51 I N 3.420 124.060 120.570 0.117 0.000 2.437 51 I HA 0.511 4.400 4.170 -0.469 0.000 0.298 51 I C 0.097 176.091 176.117 -0.205 0.000 0.984 51 I CA -0.974 60.232 61.300 -0.157 0.000 1.214 51 I CB 1.311 39.293 38.000 -0.030 0.000 1.365 51 I HN 0.391 nan 8.210 nan 0.000 0.469 52 N N 4.812 123.299 118.700 -0.355 0.000 2.354 52 N HA 0.253 4.712 4.740 -0.469 0.000 0.246 52 N C -2.543 172.908 175.510 -0.098 0.000 1.285 52 N CA -0.684 52.228 53.050 -0.230 0.000 0.925 52 N CB -0.052 38.256 38.487 -0.299 0.000 1.174 52 N HN 0.496 nan 8.380 nan 0.000 0.478 53 P HA -0.126 nan 4.420 nan 0.000 0.261 53 P C -0.506 176.727 177.300 -0.111 0.000 1.158 53 P CA 0.933 63.951 63.100 -0.137 0.000 0.758 53 P CB 0.101 31.567 31.700 -0.390 0.000 0.763 54 H N 1.685 120.470 119.070 -0.475 0.000 2.767 54 H HA 0.206 4.478 4.556 -0.474 0.000 0.260 54 H C -0.552 174.492 175.328 -0.473 0.000 1.172 54 H CA -0.367 55.515 56.048 -0.276 0.000 1.048 54 H CB -0.493 29.283 29.762 0.024 0.000 1.697 54 H HN 0.306 nan 8.280 nan 0.000 0.606 55 Y N 1.331 121.353 120.300 -0.464 0.000 2.432 55 Y HA 0.555 4.819 4.550 -0.477 0.000 0.322 55 Y C 0.897 176.616 175.900 -0.302 0.000 1.246 55 Y CA -0.869 57.001 58.100 -0.383 0.000 1.268 55 Y CB 0.672 38.892 38.460 -0.399 0.000 1.276 55 Y HN 0.205 nan 8.280 nan 0.000 0.499 56 A N 1.570 124.346 122.820 -0.073 0.000 2.584 56 A HA 0.356 4.395 4.320 -0.469 0.000 0.239 56 A C 0.325 177.800 177.584 -0.180 0.000 1.043 56 A CA 0.852 52.801 52.037 -0.146 0.000 0.756 56 A CB -0.512 18.404 19.000 -0.141 0.000 0.963 56 A HN 0.648 nan 8.150 nan 0.000 0.511 57 S N 2.720 118.304 115.700 -0.193 0.000 2.548 57 S HA 0.593 4.782 4.470 -0.469 0.000 0.278 57 S C -2.676 171.831 174.600 -0.155 0.000 1.150 57 S CA -0.762 57.334 58.200 -0.173 0.000 0.907 57 S CB 1.548 64.639 63.200 -0.181 0.000 1.108 57 S HN 0.313 nan 8.310 nan 0.000 0.459 58 P HA 0.190 nan 4.420 nan 0.000 0.237 58 P C -0.157 177.090 177.300 -0.088 0.000 1.178 58 P CA 0.376 63.421 63.100 -0.092 0.000 0.766 58 P CB -0.160 31.503 31.700 -0.063 0.000 0.876 59 N N -1.639 117.002 118.700 -0.098 0.000 2.735 59 N HA -0.139 4.320 4.740 -0.469 0.000 0.248 59 N C 0.869 176.358 175.510 -0.035 0.000 1.083 59 N CA 1.445 54.441 53.050 -0.090 0.000 0.703 59 N CB -1.847 36.548 38.487 -0.154 0.000 1.005 59 N HN 0.328 nan 8.380 nan 0.000 0.550 60 T N -4.207 110.346 114.554 -0.002 0.000 2.951 60 T HA -0.073 3.996 4.350 -0.469 0.000 0.268 60 T C 0.848 175.573 174.700 0.042 0.000 1.073 60 T CA 1.387 63.498 62.100 0.018 0.000 1.134 60 T CB 0.258 69.145 68.868 0.033 0.000 0.884 60 T HN 0.123 nan 8.240 nan 0.000 0.479 61 D N 1.237 121.694 120.400 0.094 0.000 2.891 61 D HA 0.201 4.560 4.640 -0.469 0.000 0.332 61 D C -0.660 175.773 176.300 0.222 0.000 1.369 61 D CA -0.695 53.406 54.000 0.168 0.000 0.827 61 D CB -1.403 39.584 40.800 0.312 0.000 1.141 61 D HN 0.406 nan 8.370 nan 0.000 0.464 62 N N 0.569 119.322 118.700 0.088 0.000 2.678 62 N HA -0.255 4.204 4.740 -0.469 0.000 0.268 62 N C 0.948 176.451 175.510 -0.012 0.000 1.010 62 N CA 0.483 53.540 53.050 0.011 0.000 0.784 62 N CB -0.567 37.976 38.487 0.093 0.000 0.905 62 N HN 0.539 nan 8.380 nan 0.000 0.552 63 G N -0.963 107.783 108.800 -0.091 0.000 2.284 63 G HA2 -0.380 3.298 3.960 -0.469 0.000 0.230 63 G HA3 -0.380 3.298 3.960 -0.469 0.000 0.230 63 G C 0.379 175.161 174.900 -0.196 0.000 1.021 63 G CA 0.250 45.229 45.100 -0.201 0.000 0.619 63 G HN 0.489 nan 8.290 nan 0.000 0.510 64 Y N 2.765 123.128 120.300 0.105 0.000 2.578 64 Y HA 0.256 4.520 4.550 -0.476 0.000 0.297 64 Y C 0.856 176.864 175.900 0.180 0.000 1.176 64 Y CA 0.777 58.973 58.100 0.160 0.000 1.315 64 Y CB 0.405 38.993 38.460 0.214 0.000 1.031 64 Y HN 0.417 nan 8.280 nan 0.000 0.524 65 D N 0.107 120.610 120.400 0.172 0.000 2.438 65 D HA 0.229 4.588 4.640 -0.469 0.000 0.257 65 D C -0.496 175.787 176.300 -0.029 0.000 1.148 65 D CA -0.170 53.906 54.000 0.127 0.000 0.902 65 D CB 0.416 41.282 40.800 0.109 0.000 1.062 65 D HN 0.127 nan 8.370 nan 0.000 0.518 66 I N 1.528 122.025 120.570 -0.121 0.000 2.342 66 I HA 0.042 3.931 4.170 -0.469 0.000 0.291 66 I C 1.501 177.428 176.117 -0.317 0.000 1.010 66 I CA -0.286 60.820 61.300 -0.323 0.000 1.308 66 I CB 1.525 39.114 38.000 -0.684 0.000 1.400 66 I HN 0.344 nan 8.210 nan 0.000 0.488 67 S N 2.392 117.928 115.700 -0.272 0.000 2.517 67 S HA 0.132 4.320 4.470 -0.469 0.000 0.214 67 S C 0.245 174.554 174.600 -0.484 0.000 0.991 67 S CA -0.159 57.886 58.200 -0.258 0.000 0.906 67 S CB 0.190 63.267 63.200 -0.206 0.000 0.789 67 S HN 0.709 nan 8.310 nan 0.000 0.513 68 D N -0.348 119.783 120.400 -0.447 0.000 2.419 68 D HA 0.222 4.581 4.640 -0.469 0.000 0.219 68 D C -0.815 175.324 176.300 -0.269 0.000 1.349 68 D CA -0.492 53.239 54.000 -0.449 0.000 0.964 68 D CB 0.476 41.074 40.800 -0.336 0.000 1.463 68 D HN 0.001 nan 8.370 nan 0.000 0.573 69 Y N 1.810 122.024 120.300 -0.142 0.000 2.616 69 Y HA 0.093 4.358 4.550 -0.474 0.000 0.296 69 Y C 1.934 177.923 175.900 0.149 0.000 1.154 69 Y CA 0.728 58.767 58.100 -0.102 0.000 1.325 69 Y CB 0.318 38.692 38.460 -0.144 0.000 1.007 69 Y HN 0.180 nan 8.280 nan 0.000 0.542 70 R N 0.166 120.683 120.500 0.028 0.000 2.546 70 R HA 0.155 4.214 4.340 -0.469 0.000 0.320 70 R C -0.429 175.838 176.300 -0.055 0.000 1.021 70 R CA 0.129 56.040 56.100 -0.315 0.000 1.088 70 R CB 0.461 30.203 30.300 -0.930 0.000 1.278 70 R HN 0.133 nan 8.270 nan 0.000 0.557 71 E N 0.925 121.209 120.200 0.140 0.000 2.317 71 E HA 0.272 4.340 4.350 -0.469 0.000 0.270 71 E C -0.501 176.209 176.600 0.183 0.000 0.885 71 E CA -0.892 55.583 56.400 0.126 0.000 0.760 71 E CB 2.927 32.629 29.700 0.003 0.000 1.227 71 E HN -0.209 nan 8.360 nan 0.000 0.434 72 V N 2.175 122.200 119.914 0.186 0.000 2.881 72 V HA 0.151 3.990 4.120 -0.469 0.000 0.303 72 V C 0.946 177.060 176.094 0.032 0.000 1.070 72 V CA -0.283 62.128 62.300 0.184 0.000 1.074 72 V CB 0.971 33.021 31.823 0.379 0.000 1.012 72 V HN 0.678 nan 8.190 nan 0.000 0.482 73 M N 3.991 123.535 119.600 -0.093 0.000 2.246 73 M HA 0.151 4.350 4.480 -0.469 0.000 0.350 73 M C 1.481 177.637 176.300 -0.239 0.000 1.406 73 M CA 0.222 55.343 55.300 -0.299 0.000 1.089 73 M CB 0.656 32.824 32.600 -0.720 0.000 1.782 73 M HN 0.920 nan 8.290 nan 0.000 0.457 74 K N 3.978 124.266 120.400 -0.187 0.000 2.089 74 K HA -0.224 3.814 4.320 -0.469 0.000 0.210 74 K C 1.332 177.849 176.600 -0.139 0.000 1.048 74 K CA 2.573 58.788 56.287 -0.119 0.000 0.926 74 K CB -1.102 31.334 32.500 -0.107 0.000 0.714 74 K HN 0.878 nan 8.250 nan 0.000 0.448 75 E N -0.753 119.296 120.200 -0.251 0.000 2.160 75 E HA -0.096 3.972 4.350 -0.469 0.000 0.195 75 E C 1.797 178.349 176.600 -0.080 0.000 0.991 75 E CA 1.285 57.563 56.400 -0.203 0.000 0.810 75 E CB -0.220 29.298 29.700 -0.303 0.000 0.742 75 E HN 0.777 nan 8.360 nan 0.000 0.466 76 Y N -0.919 119.220 120.300 -0.268 0.000 2.523 76 Y HA 0.345 4.612 4.550 -0.473 0.000 0.279 76 Y C 1.392 177.177 175.900 -0.192 0.000 1.139 76 Y CA 0.552 58.374 58.100 -0.463 0.000 1.296 76 Y CB 0.064 37.861 38.460 -1.105 0.000 1.045 76 Y HN 0.045 nan 8.280 nan 0.000 0.538 77 G N -0.468 108.414 108.800 0.136 0.000 2.250 77 G HA2 0.124 3.802 3.960 -0.469 0.000 0.252 77 G HA3 0.124 3.802 3.960 -0.469 0.000 0.252 77 G C -0.420 174.630 174.900 0.250 0.000 1.325 77 G CA -0.437 44.803 45.100 0.233 0.000 1.091 77 G HN 0.280 nan 8.290 nan 0.000 0.476 78 T N -2.880 111.836 114.554 0.270 0.000 2.905 78 T HA 0.564 4.633 4.350 -0.469 0.000 0.283 78 T C 1.418 176.275 174.700 0.261 0.000 1.031 78 T CA 0.503 62.730 62.100 0.212 0.000 1.002 78 T CB 1.646 70.595 68.868 0.135 0.000 1.200 78 T HN 1.027 nan 8.240 nan 0.000 0.560 79 M N 0.343 120.067 119.600 0.207 0.000 2.213 79 M HA 0.067 4.266 4.480 -0.469 0.000 0.263 79 M C 2.132 178.550 176.300 0.197 0.000 1.062 79 M CA 1.663 57.099 55.300 0.227 0.000 1.105 79 M CB -1.056 31.645 32.600 0.169 0.000 1.385 79 M HN 0.877 nan 8.290 nan 0.000 0.417 80 E N -0.298 119.983 120.200 0.135 0.000 2.077 80 E HA -0.236 3.833 4.350 -0.469 0.000 0.193 80 E C 1.345 177.988 176.600 0.073 0.000 0.989 80 E CA 1.629 58.083 56.400 0.089 0.000 0.800 80 E CB -0.082 29.657 29.700 0.065 0.000 0.746 80 E HN 0.543 nan 8.360 nan 0.000 0.452 81 D N -0.061 120.405 120.400 0.109 0.000 2.117 81 D HA -0.167 4.191 4.640 -0.469 0.000 0.197 81 D C 1.713 177.953 176.300 -0.101 0.000 0.987 81 D CA 0.748 54.793 54.000 0.075 0.000 0.829 81 D CB -0.393 40.546 40.800 0.232 0.000 0.961 81 D HN 0.217 nan 8.370 nan 0.000 0.460 82 F N 2.163 121.930 119.950 -0.305 0.000 2.134 82 F HA -0.182 4.060 4.527 -0.474 0.000 0.299 82 F C 1.725 177.359 175.800 -0.277 0.000 1.097 82 F CA 1.369 59.022 58.000 -0.579 0.000 1.264 82 F CB -0.007 38.794 39.000 -0.332 0.000 1.001 82 F HN -0.229 nan 8.300 nan 0.000 0.479 83 D N -0.013 120.377 120.400 -0.017 0.000 2.144 83 D HA -0.190 4.169 4.640 -0.469 0.000 0.199 83 D C 2.328 178.527 176.300 -0.169 0.000 0.984 83 D CA 1.188 55.146 54.000 -0.069 0.000 0.834 83 D CB -0.456 40.367 40.800 0.038 0.000 0.955 83 D HN 0.316 nan 8.370 nan 0.000 0.465 84 R N 0.154 120.569 120.500 -0.141 0.000 2.092 84 R HA -0.091 3.968 4.340 -0.469 0.000 0.231 84 R C 2.213 178.395 176.300 -0.198 0.000 1.119 84 R CA 0.556 56.579 56.100 -0.129 0.000 0.970 84 R CB -0.261 29.994 30.300 -0.075 0.000 0.864 84 R HN 0.134 nan 8.270 nan 0.000 0.440 85 L N 0.620 121.656 121.223 -0.312 0.000 2.017 85 L HA -0.174 3.884 4.340 -0.469 0.000 0.208 85 L C 2.046 178.697 176.870 -0.365 0.000 1.073 85 L CA 1.824 56.451 54.840 -0.355 0.000 0.745 85 L CB -0.433 41.295 42.059 -0.551 0.000 0.894 85 L HN 0.200 nan 8.230 nan 0.000 0.432 86 M N -0.197 119.105 119.600 -0.496 0.000 2.080 86 M HA -0.203 3.996 4.480 -0.469 0.000 0.260 86 M C 2.445 178.614 176.300 -0.219 0.000 1.068 86 M CA 2.057 57.128 55.300 -0.383 0.000 1.109 86 M CB -1.682 30.686 32.600 -0.386 0.000 1.342 86 M HN 0.510 nan 8.290 nan 0.000 0.405 87 A N -0.181 122.531 122.820 -0.180 0.000 1.933 87 A HA -0.143 3.896 4.320 -0.469 0.000 0.218 87 A C 2.053 179.571 177.584 -0.110 0.000 1.175 87 A CA 1.398 53.363 52.037 -0.120 0.000 0.628 87 A CB -0.484 18.461 19.000 -0.093 0.000 0.814 87 A HN 0.460 nan 8.150 nan 0.000 0.444 88 E N -0.064 120.065 120.200 -0.119 0.000 2.152 88 E HA -0.082 3.987 4.350 -0.469 0.000 0.192 88 E C 2.021 178.560 176.600 -0.101 0.000 0.983 88 E CA 0.622 56.963 56.400 -0.098 0.000 0.818 88 E CB -0.355 29.290 29.700 -0.091 0.000 0.758 88 E HN 0.671 nan 8.360 nan 0.000 0.467 89 L N 0.743 121.890 121.223 -0.126 0.000 2.046 89 L HA -0.173 3.885 4.340 -0.469 0.000 0.208 89 L C 2.660 179.461 176.870 -0.114 0.000 1.077 89 L CA 1.250 56.017 54.840 -0.122 0.000 0.747 89 L CB -0.272 41.700 42.059 -0.145 0.000 0.896 89 L HN 0.050 nan 8.230 nan 0.000 0.432 90 K N 0.291 120.623 120.400 -0.113 0.000 2.097 90 K HA -0.193 3.845 4.320 -0.469 0.000 0.206 90 K C 2.108 178.656 176.600 -0.087 0.000 1.049 90 K CA 1.279 57.505 56.287 -0.101 0.000 0.933 90 K CB 0.097 32.543 32.500 -0.090 0.000 0.717 90 K HN 0.158 nan 8.250 nan 0.000 0.442 91 K N 0.047 120.400 120.400 -0.079 0.000 2.152 91 K HA -0.145 3.893 4.320 -0.469 0.000 0.206 91 K C 1.794 178.354 176.600 -0.067 0.000 1.048 91 K CA 1.375 57.623 56.287 -0.066 0.000 0.933 91 K CB -0.008 32.456 32.500 -0.060 0.000 0.721 91 K HN 0.130 nan 8.250 nan 0.000 0.447 92 R N -0.444 120.012 120.500 -0.075 0.000 2.334 92 R HA 0.062 4.121 4.340 -0.469 0.000 0.220 92 R C 0.713 176.960 176.300 -0.088 0.000 0.917 92 R CA 0.410 56.466 56.100 -0.073 0.000 1.073 92 R CB 0.546 30.805 30.300 -0.069 0.000 1.056 92 R HN 0.300 nan 8.270 nan 0.000 0.506 93 G N 1.547 110.287 108.800 -0.101 0.000 2.198 93 G HA2 -0.313 3.366 3.960 -0.469 0.000 0.260 93 G HA3 -0.313 3.366 3.960 -0.469 0.000 0.260 93 G C 0.049 174.857 174.900 -0.155 0.000 1.025 93 G CA 0.348 45.374 45.100 -0.124 0.000 0.769 93 G HN 0.199 nan 8.290 nan 0.000 0.507 94 M N -1.020 118.491 119.600 -0.148 0.000 2.528 94 M HA 0.661 4.860 4.480 -0.469 0.000 0.318 94 M C 0.805 176.991 176.300 -0.191 0.000 1.195 94 M CA -0.567 54.633 55.300 -0.166 0.000 1.000 94 M CB 1.539 34.063 32.600 -0.128 0.000 1.615 94 M HN 0.167 nan 8.290 nan 0.000 0.469 95 R N 0.706 121.075 120.500 -0.218 0.000 2.832 95 R HA 0.755 4.813 4.340 -0.469 0.000 0.271 95 R C -1.615 174.656 176.300 -0.049 0.000 0.996 95 R CA -1.013 54.978 56.100 -0.180 0.000 0.977 95 R CB 1.930 32.027 30.300 -0.338 0.000 1.168 95 R HN 0.446 nan 8.270 nan 0.000 0.482 96 L N 2.161 123.406 121.223 0.038 0.000 2.329 96 L HA 0.535 4.594 4.340 -0.469 0.000 0.279 96 L C -0.919 176.119 176.870 0.281 0.000 1.014 96 L CA -0.356 54.555 54.840 0.119 0.000 0.814 96 L CB 1.758 43.827 42.059 0.017 0.000 1.257 96 L HN 0.661 nan 8.230 nan 0.000 0.424 97 M N 6.574 126.422 119.600 0.412 0.000 2.243 97 M HA 0.654 4.852 4.480 -0.469 0.000 0.324 97 M C -1.298 175.285 176.300 0.472 0.000 1.031 97 M CA -0.783 54.815 55.300 0.497 0.000 0.949 97 M CB 1.475 34.502 32.600 0.712 0.000 1.615 97 M HN 0.519 nan 8.290 nan 0.000 0.430 98 V N 1.075 121.206 119.914 0.362 0.000 2.850 98 V HA 0.599 4.437 4.120 -0.469 0.000 0.315 98 V C -0.476 175.813 176.094 0.326 0.000 1.064 98 V CA -0.776 61.734 62.300 0.351 0.000 0.979 98 V CB 1.719 33.708 31.823 0.276 0.000 1.039 98 V HN 0.824 nan 8.190 nan 0.000 0.452 99 D N 1.155 121.795 120.400 0.401 0.000 2.264 99 D HA 0.465 4.824 4.640 -0.469 0.000 0.250 99 D C -0.964 175.437 176.300 0.168 0.000 1.113 99 D CA 0.079 54.279 54.000 0.332 0.000 0.871 99 D CB 1.858 42.924 40.800 0.443 0.000 1.167 99 D HN 0.506 nan 8.370 nan 0.000 0.447 100 V N 4.150 124.031 119.914 -0.054 0.000 2.378 100 V HA 0.234 4.073 4.120 -0.469 0.000 0.288 100 V C 0.067 176.163 176.094 0.004 0.000 1.016 100 V CA -0.772 61.427 62.300 -0.168 0.000 0.840 100 V CB 1.827 33.304 31.823 -0.577 0.000 0.994 100 V HN 0.329 nan 8.190 nan 0.000 0.431 101 V N 7.065 127.012 119.914 0.055 0.000 2.250 101 V HA 0.377 4.216 4.120 -0.469 0.000 0.268 101 V C 0.536 176.687 176.094 0.095 0.000 1.043 101 V CA -0.089 62.279 62.300 0.113 0.000 0.814 101 V CB 0.774 32.667 31.823 0.116 0.000 1.072 101 V HN 0.863 nan 8.190 nan 0.000 0.451 102 I N -0.272 120.376 120.570 0.129 0.000 3.947 102 I HA 0.358 4.246 4.170 -0.469 0.000 0.327 102 I C 1.270 177.453 176.117 0.110 0.000 1.519 102 I CA 0.101 61.440 61.300 0.065 0.000 1.122 102 I CB 0.179 38.197 38.000 0.030 0.000 1.146 102 I HN 0.481 nan 8.210 nan 0.000 0.442 103 N N 2.107 120.913 118.700 0.176 0.000 2.376 103 N HA -0.062 4.396 4.740 -0.469 0.000 0.177 103 N C 0.054 175.774 175.510 0.350 0.000 1.024 103 N CA 0.782 54.065 53.050 0.388 0.000 0.893 103 N CB 0.354 39.203 38.487 0.605 0.000 0.980 103 N HN 0.676 nan 8.380 nan 0.000 0.439 104 H N -2.175 117.085 119.070 0.315 0.000 3.014 104 H HA 0.364 4.635 4.556 -0.475 0.000 0.337 104 H C -1.138 174.356 175.328 0.276 0.000 1.320 104 H CA -0.768 55.454 56.048 0.290 0.000 1.128 104 H CB 1.104 31.041 29.762 0.292 0.000 1.862 104 H HN 0.055 nan 8.280 nan 0.000 0.536 105 S N 0.281 116.206 115.700 0.375 0.000 2.841 105 S HA 0.490 4.679 4.470 -0.469 0.000 0.318 105 S C -0.094 174.601 174.600 0.158 0.000 1.127 105 S CA -0.557 57.775 58.200 0.220 0.000 0.883 105 S CB 1.819 65.135 63.200 0.193 0.000 1.271 105 S HN 0.767 nan 8.310 nan 0.000 0.567 106 S N 0.027 115.753 115.700 0.043 0.000 2.603 106 S HA 0.205 4.393 4.470 -0.469 0.000 0.268 106 S C 0.652 175.184 174.600 -0.113 0.000 1.317 106 S CA 0.011 58.202 58.200 -0.016 0.000 1.012 106 S CB 0.169 63.343 63.200 -0.042 0.000 0.926 106 S HN 0.779 nan 8.310 nan 0.000 0.539 107 D N 1.911 122.166 120.400 -0.242 0.000 2.363 107 D HA -0.035 4.324 4.640 -0.469 0.000 0.226 107 D C 0.912 177.216 176.300 0.006 0.000 1.020 107 D CA 0.537 54.281 54.000 -0.426 0.000 0.892 107 D CB -0.015 40.506 40.800 -0.464 0.000 0.900 107 D HN 0.443 nan 8.370 nan 0.000 0.531 108 Q N -0.296 119.500 119.800 -0.006 0.000 2.356 108 Q HA 0.009 4.067 4.340 -0.469 0.000 0.205 108 Q C 0.455 176.449 176.000 -0.010 0.000 0.901 108 Q CA -0.076 55.728 55.803 0.002 0.000 0.938 108 Q CB -0.137 28.573 28.738 -0.047 0.000 1.081 108 Q HN 0.551 nan 8.270 nan 0.000 0.517 109 H N 1.970 120.999 119.070 -0.068 0.000 2.897 109 H HA -0.014 4.260 4.556 -0.470 0.000 0.347 109 H C 0.879 176.161 175.328 -0.076 0.000 1.068 109 H CA 0.582 56.547 56.048 -0.139 0.000 1.426 109 H CB 1.048 30.724 29.762 -0.144 0.000 1.410 109 H HN 0.009 nan 8.280 nan 0.000 0.597 110 E N 3.645 123.689 120.200 -0.260 0.000 2.209 110 E HA -0.189 3.879 4.350 -0.469 0.000 0.196 110 E C 1.958 178.602 176.600 0.072 0.000 0.993 110 E CA 0.719 57.047 56.400 -0.120 0.000 0.819 110 E CB -0.055 29.497 29.700 -0.247 0.000 0.745 110 E HN 0.689 nan 8.360 nan 0.000 0.477 111 W N -0.083 121.408 121.300 0.318 0.000 2.363 111 W HA -0.109 4.268 4.660 -0.471 0.000 0.296 111 W C 2.173 178.807 176.519 0.192 0.000 1.212 111 W CA 0.202 57.600 57.345 0.088 0.000 1.260 111 W CB -1.357 28.333 29.460 0.382 0.000 1.131 111 W HN 0.068 nan 8.180 nan 0.000 0.530 112 F N 1.392 121.536 119.950 0.324 0.000 2.234 112 F HA -0.078 4.170 4.527 -0.465 0.000 0.296 112 F C 2.180 177.947 175.800 -0.055 0.000 1.089 112 F CA 1.576 59.532 58.000 -0.074 0.000 1.343 112 F CB -0.294 38.504 39.000 -0.336 0.000 1.040 112 F HN -0.258 nan 8.300 nan 0.000 0.498 113 K N -0.399 120.000 120.400 -0.001 0.000 2.097 113 K HA -0.133 3.905 4.320 -0.469 0.000 0.206 113 K C 2.236 178.732 176.600 -0.175 0.000 1.049 113 K CA 1.624 57.853 56.287 -0.096 0.000 0.933 113 K CB -0.376 32.094 32.500 -0.050 0.000 0.717 113 K HN 0.167 nan 8.250 nan 0.000 0.442 114 S N 0.634 116.234 115.700 -0.167 0.000 2.345 114 S HA -0.148 4.041 4.470 -0.469 0.000 0.220 114 S C 2.095 176.606 174.600 -0.148 0.000 1.031 114 S CA 1.369 59.459 58.200 -0.183 0.000 0.996 114 S CB -0.287 62.692 63.200 -0.368 0.000 0.882 114 S HN 0.330 nan 8.310 nan 0.000 0.445 115 S N 2.074 117.712 115.700 -0.104 0.000 2.374 115 S HA -0.217 3.972 4.470 -0.469 0.000 0.227 115 S C 2.014 176.393 174.600 -0.369 0.000 1.037 115 S CA 1.698 59.859 58.200 -0.066 0.000 1.024 115 S CB -0.339 63.002 63.200 0.235 0.000 0.861 115 S HN 0.642 nan 8.310 nan 0.000 0.456 116 R N 0.534 120.703 120.500 -0.553 0.000 2.236 116 R HA 0.269 4.328 4.340 -0.469 0.000 0.208 116 R C 2.172 178.180 176.300 -0.487 0.000 1.036 116 R CA 1.002 56.685 56.100 -0.695 0.000 1.001 116 R CB -0.594 29.346 30.300 -0.599 0.000 0.896 116 R HN 0.362 nan 8.270 nan 0.000 0.464 117 A N 1.258 123.880 122.820 -0.330 0.000 2.019 117 A HA -0.055 3.983 4.320 -0.469 0.000 0.219 117 A C 1.041 178.496 177.584 -0.215 0.000 1.164 117 A CA 1.211 53.114 52.037 -0.223 0.000 0.644 117 A CB -0.127 18.779 19.000 -0.157 0.000 0.805 117 A HN 0.650 nan 8.150 nan 0.000 0.449 118 S N -3.260 112.285 115.700 -0.259 0.000 2.636 118 S HA 0.458 4.646 4.470 -0.469 0.000 0.268 118 S C -0.186 174.257 174.600 -0.262 0.000 1.159 118 S CA -0.441 57.629 58.200 -0.216 0.000 0.815 118 S CB 0.871 63.990 63.200 -0.136 0.000 1.130 118 S HN 0.160 nan 8.310 nan 0.000 0.471 119 K N -0.173 120.110 120.400 -0.195 0.000 2.426 119 K HA 0.188 4.226 4.320 -0.469 0.000 0.193 119 K C 1.119 177.657 176.600 -0.102 0.000 1.028 119 K CA 0.984 57.169 56.287 -0.170 0.000 1.047 119 K CB -0.299 32.137 32.500 -0.107 0.000 0.821 119 K HN 0.816 nan 8.250 nan 0.000 0.513 120 D N 1.881 122.228 120.400 -0.089 0.000 2.440 120 D HA -0.011 4.348 4.640 -0.469 0.000 0.216 120 D C 0.130 176.398 176.300 -0.053 0.000 1.150 120 D CA -0.496 53.470 54.000 -0.057 0.000 0.832 120 D CB -0.171 40.602 40.800 -0.045 0.000 0.992 120 D HN 0.210 nan 8.370 nan 0.000 0.502 121 N N 0.198 118.862 118.700 -0.061 0.000 2.445 121 N HA 0.190 4.649 4.740 -0.469 0.000 0.264 121 N C -2.246 173.235 175.510 -0.049 0.000 1.227 121 N CA -1.105 51.924 53.050 -0.035 0.000 0.963 121 N CB 1.700 40.184 38.487 -0.006 0.000 1.188 121 N HN -0.212 nan 8.380 nan 0.000 0.491 122 P HA -0.027 nan 4.420 nan 0.000 0.231 122 P C -0.078 176.933 177.300 -0.481 0.000 1.158 122 P CA 1.072 64.016 63.100 -0.259 0.000 0.763 122 P CB -0.135 31.367 31.700 -0.330 0.000 0.805 123 Y N -2.237 117.918 120.300 -0.243 0.000 2.531 123 Y HA 0.257 4.525 4.550 -0.470 0.000 0.249 123 Y C 2.209 178.069 175.900 -0.066 0.000 1.168 123 Y CA -0.417 57.434 58.100 -0.415 0.000 1.226 123 Y CB -0.016 38.166 38.460 -0.464 0.000 1.177 123 Y HN -0.259 nan 8.280 nan 0.000 0.527 124 R N 1.170 121.723 120.500 0.088 0.000 2.083 124 R HA -0.129 3.930 4.340 -0.469 0.000 0.237 124 R C 0.600 177.096 176.300 0.325 0.000 1.137 124 R CA 1.985 58.168 56.100 0.138 0.000 0.951 124 R CB -0.389 29.927 30.300 0.027 0.000 0.851 124 R HN 0.103 nan 8.270 nan 0.000 0.434 125 D N -0.667 119.865 120.400 0.220 0.000 2.352 125 D HA -0.027 4.332 4.640 -0.469 0.000 0.236 125 D C 0.239 176.609 176.300 0.117 0.000 1.148 125 D CA 0.232 54.337 54.000 0.176 0.000 0.844 125 D CB -0.014 40.835 40.800 0.082 0.000 0.933 125 D HN 0.259 nan 8.370 nan 0.000 0.507 126 Y N -0.590 119.683 120.300 -0.045 0.000 2.546 126 Y HA 0.056 4.324 4.550 -0.469 0.000 0.287 126 Y C 0.046 175.560 175.900 -0.643 0.000 1.158 126 Y CA 0.261 58.159 58.100 -0.337 0.000 1.307 126 Y CB -0.033 38.299 38.460 -0.213 0.000 1.036 126 Y HN -0.064 nan 8.280 nan 0.000 0.532 127 Y N -2.851 117.513 120.300 0.106 0.000 2.818 127 Y HA 0.450 4.718 4.550 -0.471 0.000 0.322 127 Y C -1.219 174.534 175.900 -0.245 0.000 1.323 127 Y CA -2.161 55.915 58.100 -0.039 0.000 1.090 127 Y CB 0.628 39.209 38.460 0.202 0.000 1.328 127 Y HN -0.397 nan 8.280 nan 0.000 0.482 128 F N 0.677 120.790 119.950 0.271 0.000 2.361 128 F HA 0.360 4.605 4.527 -0.471 0.000 0.364 128 F C -1.149 174.755 175.800 0.173 0.000 1.120 128 F CA -0.827 57.352 58.000 0.297 0.000 1.102 128 F CB 0.484 39.670 39.000 0.310 0.000 1.183 128 F HN 0.206 nan 8.300 nan 0.000 0.476 129 W N 4.600 126.248 121.300 0.580 0.000 2.532 129 W HA 0.717 5.098 4.660 -0.466 0.000 0.321 129 W C -0.224 176.530 176.519 0.390 0.000 1.037 129 W CA -0.704 56.930 57.345 0.482 0.000 1.220 129 W CB 1.409 31.061 29.460 0.320 0.000 1.361 129 W HN 0.183 nan 8.180 nan 0.000 0.468 130 R N 1.565 122.363 120.500 0.497 0.000 2.774 130 R HA 0.286 4.344 4.340 -0.469 0.000 0.272 130 R C -1.018 175.362 176.300 0.134 0.000 1.000 130 R CA -1.049 55.176 56.100 0.209 0.000 0.906 130 R CB 1.652 31.898 30.300 -0.090 0.000 1.227 130 R HN 0.408 nan 8.270 nan 0.000 0.468 131 D N 0.435 120.875 120.400 0.066 0.000 2.341 131 D HA 0.232 4.590 4.640 -0.469 0.000 0.245 131 D C 0.702 176.941 176.300 -0.103 0.000 1.106 131 D CA 0.335 54.371 54.000 0.060 0.000 0.905 131 D CB 1.052 41.875 40.800 0.038 0.000 1.202 131 D HN 0.568 nan 8.370 nan 0.000 0.426 132 G N -0.178 108.593 108.800 -0.050 0.000 2.653 132 G HA2 0.507 4.185 3.960 -0.469 0.000 0.265 132 G HA3 0.507 4.185 3.960 -0.469 0.000 0.265 132 G C -0.439 174.334 174.900 -0.212 0.000 1.237 132 G CA -0.270 44.636 45.100 -0.323 0.000 0.946 132 G HN 0.597 nan 8.290 nan 0.000 0.522 133 K N -1.650 118.606 120.400 -0.240 0.000 2.535 133 K HA 0.696 4.735 4.320 -0.469 0.000 0.250 133 K C 0.048 176.576 176.600 -0.121 0.000 0.948 133 K CA 0.764 56.958 56.287 -0.155 0.000 0.796 133 K CB 0.443 32.837 32.500 -0.176 0.000 1.216 133 K HN 2.303 nan 8.250 nan 0.000 0.432 134 D N 0.279 120.636 120.400 -0.071 0.000 2.775 134 D HA 0.253 4.611 4.640 -0.469 0.000 0.235 134 D C 1.886 178.163 176.300 -0.038 0.000 1.120 134 D CA 2.033 56.003 54.000 -0.050 0.000 0.708 134 D CB -1.986 38.779 40.800 -0.058 0.000 1.084 134 D HN 2.509 nan 8.370 nan 0.000 0.434 135 G N -3.639 105.148 108.800 -0.021 0.000 2.196 135 G HA2 0.297 3.975 3.960 -0.469 0.000 0.268 135 G HA3 0.297 3.975 3.960 -0.469 0.000 0.268 135 G C 0.659 175.568 174.900 0.016 0.000 0.975 135 G CA 2.276 47.381 45.100 0.009 0.000 0.648 135 G HN 2.603 nan 8.290 nan 0.000 0.538 136 H N -0.890 118.152 119.070 -0.047 0.000 3.160 136 H HA 0.880 5.154 4.556 -0.469 0.000 0.297 136 H C 0.465 175.611 175.328 -0.304 0.000 1.605 136 H CA 0.259 56.259 56.048 -0.081 0.000 1.418 136 H CB 0.177 29.891 29.762 -0.080 0.000 1.846 136 H HN 0.425 nan 8.280 nan 0.000 0.754 137 E N 0.656 120.605 120.200 -0.418 0.000 2.447 137 E HA 0.104 4.172 4.350 -0.469 0.000 0.259 137 E C -1.559 174.541 176.600 -0.834 0.000 1.196 137 E CA -0.733 55.151 56.400 -0.860 0.000 0.995 137 E CB 0.317 29.741 29.700 -0.460 0.000 0.974 137 E HN 0.544 nan 8.360 nan 0.000 0.465 138 P HA -0.117 nan 4.420 nan 0.000 0.218 138 P C -0.556 176.313 177.300 -0.719 0.000 1.148 138 P CA 1.601 64.067 63.100 -1.056 0.000 0.822 138 P CB 0.182 30.807 31.700 -1.793 0.000 0.784 139 N N -3.276 115.031 118.700 -0.655 0.000 3.378 139 N HA 0.018 4.476 4.740 -0.469 0.000 0.294 139 N C -0.594 174.831 175.510 -0.143 0.000 1.544 139 N CA -0.745 52.106 53.050 -0.332 0.000 0.872 139 N CB -0.749 37.525 38.487 -0.355 0.000 1.670 139 N HN -0.294 nan 8.380 nan 0.000 0.551 140 N N -1.279 117.396 118.700 -0.041 0.000 2.362 140 N HA 0.043 4.502 4.740 -0.469 0.000 0.204 140 N C -0.788 174.815 175.510 0.155 0.000 1.166 140 N CA -0.158 52.915 53.050 0.039 0.000 0.831 140 N CB -0.545 37.952 38.487 0.018 0.000 1.008 140 N HN 0.402 nan 8.380 nan 0.000 0.472 141 Y N 2.211 122.555 120.300 0.073 0.000 2.650 141 Y HA 0.189 4.460 4.550 -0.465 0.000 0.331 141 Y C -1.829 173.954 175.900 -0.195 0.000 1.165 141 Y CA -2.504 55.600 58.100 0.006 0.000 1.473 141 Y CB -0.079 38.419 38.460 0.063 0.000 1.224 141 Y HN 0.194 nan 8.280 nan 0.000 0.533 142 P HA 0.203 nan 4.420 nan 0.000 0.283 142 P C -0.620 176.262 177.300 -0.696 0.000 1.271 142 P CA -0.619 62.133 63.100 -0.581 0.000 0.841 142 P CB 2.029 33.170 31.700 -0.933 0.000 1.122 143 S N 0.155 115.560 115.700 -0.492 0.000 2.608 143 S HA 0.381 4.570 4.470 -0.469 0.000 0.291 143 S C 0.772 175.200 174.600 -0.287 0.000 1.146 143 S CA -0.547 57.420 58.200 -0.388 0.000 1.043 143 S CB -0.013 63.106 63.200 -0.136 0.000 1.037 143 S HN 0.199 nan 8.310 nan 0.000 0.520 144 F N 1.918 121.763 119.950 -0.175 0.000 2.293 144 F HA 0.178 4.438 4.527 -0.444 0.000 0.300 144 F C 0.900 176.810 175.800 0.183 0.000 1.086 144 F CA 0.661 58.646 58.000 -0.025 0.000 1.375 144 F CB -0.090 38.626 39.000 -0.472 0.000 1.045 144 F HN 0.518 nan 8.300 nan 0.000 0.516 145 F N 0.388 120.469 119.950 0.219 0.000 2.750 145 F HA 0.552 4.790 4.527 -0.482 0.000 0.297 145 F C 0.862 176.707 175.800 0.076 0.000 1.138 145 F CA -0.901 57.175 58.000 0.126 0.000 1.346 145 F CB -0.292 38.803 39.000 0.159 0.000 0.965 145 F HN -0.085 nan 8.300 nan 0.000 0.514 146 G N -0.526 108.418 108.800 0.239 0.000 3.226 146 G HA2 0.466 4.145 3.960 -0.469 0.000 0.685 146 G HA3 0.466 4.145 3.960 -0.469 0.000 0.685 146 G C 0.134 175.094 174.900 0.100 0.000 1.207 146 G CA -0.388 44.802 45.100 0.150 0.000 0.877 146 G HN 1.014 nan 8.290 nan 0.000 0.585 147 G N 0.472 109.294 108.800 0.037 0.000 2.569 147 G HA2 0.193 3.872 3.960 -0.469 0.000 0.259 147 G HA3 0.193 3.872 3.960 -0.469 0.000 0.259 147 G C 0.834 175.714 174.900 -0.032 0.000 1.263 147 G CA 0.856 45.965 45.100 0.015 0.000 0.928 147 G HN 2.362 nan 8.290 nan 0.000 0.572 148 S N -0.116 115.590 115.700 0.010 0.000 2.592 148 S HA 0.566 4.754 4.470 -0.469 0.000 0.271 148 S C 1.407 175.920 174.600 -0.144 0.000 1.326 148 S CA 0.777 58.967 58.200 -0.017 0.000 1.024 148 S CB 1.103 64.355 63.200 0.087 0.000 0.921 148 S HN 2.063 nan 8.310 nan 0.000 0.527 149 A N 3.629 126.257 122.820 -0.320 0.000 2.278 149 A HA 0.283 4.322 4.320 -0.469 0.000 0.212 149 A C -0.409 176.553 177.584 -1.038 0.000 1.213 149 A CA -0.397 51.137 52.037 -0.838 0.000 0.840 149 A CB -0.216 18.427 19.000 -0.595 0.000 0.866 149 A HN 0.760 nan 8.150 nan 0.000 0.489 150 W N -0.811 120.323 121.300 -0.277 0.000 2.656 150 W HA 0.591 4.972 4.660 -0.464 0.000 0.327 150 W C -0.214 176.358 176.519 0.087 0.000 1.041 150 W CA -0.540 56.738 57.345 -0.113 0.000 1.229 150 W CB 1.227 30.599 29.460 -0.146 0.000 1.397 150 W HN 0.144 nan 8.180 nan 0.000 0.479 151 E N 3.224 123.499 120.200 0.125 0.000 2.191 151 E HA 0.279 4.348 4.350 -0.469 0.000 0.263 151 E C -0.909 175.589 176.600 -0.170 0.000 0.881 151 E CA -0.851 55.484 56.400 -0.108 0.000 0.757 151 E CB 1.132 30.491 29.700 -0.569 0.000 1.147 151 E HN 0.297 nan 8.360 nan 0.000 0.414 152 K N 3.165 123.371 120.400 -0.323 0.000 2.350 152 K HA 0.112 4.150 4.320 -0.469 0.000 0.279 152 K C -0.854 175.691 176.600 -0.091 0.000 1.027 152 K CA -0.277 55.611 56.287 -0.665 0.000 0.969 152 K CB 0.620 32.502 32.500 -1.030 0.000 0.954 152 K HN 0.481 nan 8.250 nan 0.000 0.474 153 D N 5.571 126.037 120.400 0.110 0.000 2.425 153 D HA 0.186 4.545 4.640 -0.469 0.000 0.240 153 D C -1.738 174.605 176.300 0.072 0.000 1.080 153 D CA -2.377 51.761 54.000 0.230 0.000 0.836 153 D CB 1.724 42.815 40.800 0.486 0.000 1.125 153 D HN 0.320 nan 8.370 nan 0.000 0.525 154 P HA -0.119 nan 4.420 nan 0.000 0.225 154 P C 1.491 178.782 177.300 -0.015 0.000 1.148 154 P CA 0.364 63.463 63.100 -0.002 0.000 0.779 154 P CB 0.599 32.301 31.700 0.004 0.000 0.780 155 V N 0.879 120.780 119.914 -0.023 0.000 2.343 155 V HA -0.166 3.673 4.120 -0.469 0.000 0.247 155 V C 2.547 178.588 176.094 -0.087 0.000 1.051 155 V CA 2.723 64.985 62.300 -0.063 0.000 1.036 155 V CB -1.799 29.965 31.823 -0.098 0.000 0.654 155 V HN 0.356 nan 8.190 nan 0.000 0.451 156 T N -4.355 110.137 114.554 -0.102 0.000 2.975 156 T HA 0.414 4.483 4.350 -0.469 0.000 0.257 156 T C 1.535 176.217 174.700 -0.031 0.000 1.003 156 T CA 0.889 62.926 62.100 -0.104 0.000 0.932 156 T CB 1.010 69.752 68.868 -0.211 0.000 1.087 156 T HN 0.903 nan 8.240 nan 0.000 0.512 157 G N 1.213 110.010 108.800 -0.005 0.000 2.179 157 G HA2 -0.250 3.429 3.960 -0.469 0.000 0.260 157 G HA3 -0.250 3.429 3.960 -0.469 0.000 0.260 157 G C -0.074 174.868 174.900 0.071 0.000 0.977 157 G CA 0.307 45.416 45.100 0.015 0.000 0.641 157 G HN 0.677 nan 8.290 nan 0.000 0.533 158 Q N -1.137 118.754 119.800 0.153 0.000 2.195 158 Q HA 0.684 4.743 4.340 -0.469 0.000 0.250 158 Q C -0.781 175.491 176.000 0.454 0.000 0.988 158 Q CA -0.837 55.174 55.803 0.346 0.000 0.911 158 Q CB 1.030 30.022 28.738 0.423 0.000 1.258 158 Q HN 0.295 nan 8.270 nan 0.000 0.475 159 Y N 0.136 120.676 120.300 0.399 0.000 2.420 159 Y HA 0.310 4.578 4.550 -0.470 0.000 0.334 159 Y C -0.595 175.567 175.900 0.437 0.000 1.094 159 Y CA -0.962 57.355 58.100 0.362 0.000 1.126 159 Y CB 0.921 39.506 38.460 0.208 0.000 1.217 159 Y HN 0.445 nan 8.280 nan 0.000 0.462 160 Y N 0.815 121.273 120.300 0.262 0.000 2.446 160 Y HA 0.712 4.979 4.550 -0.471 0.000 0.338 160 Y C -1.161 174.733 175.900 -0.009 0.000 1.055 160 Y CA -1.891 56.092 58.100 -0.196 0.000 1.101 160 Y CB 0.758 38.672 38.460 -0.910 0.000 1.221 160 Y HN 0.507 nan 8.280 nan 0.000 0.460 161 L N 4.504 125.627 121.223 -0.167 0.000 2.349 161 L HA 0.406 4.465 4.340 -0.469 0.000 0.275 161 L C -0.874 175.856 176.870 -0.233 0.000 1.115 161 L CA -0.178 54.200 54.840 -0.770 0.000 0.820 161 L CB 0.032 41.454 42.059 -1.062 0.000 1.135 161 L HN 0.952 nan 8.230 nan 0.000 0.445 162 H N 2.527 121.361 119.070 -0.394 0.000 3.275 162 H HA 0.303 4.577 4.556 -0.471 0.000 0.326 162 H C -0.603 174.637 175.328 -0.145 0.000 1.096 162 H CA -0.670 55.292 56.048 -0.143 0.000 1.579 162 H CB -0.222 29.545 29.762 0.008 0.000 1.834 162 H HN 0.469 nan 8.280 nan 0.000 0.510 163 Y N 1.982 122.127 120.300 -0.259 0.000 2.274 163 Y HA -0.059 4.208 4.550 -0.472 0.000 0.290 163 Y C 0.453 176.073 175.900 -0.466 0.000 1.145 163 Y CA 0.716 58.568 58.100 -0.413 0.000 1.203 163 Y CB -0.361 37.965 38.460 -0.224 0.000 0.984 163 Y HN 0.518 nan 8.280 nan 0.000 0.533 164 F N -1.294 118.707 119.950 0.085 0.000 2.773 164 F HA 0.529 4.777 4.527 -0.466 0.000 0.189 164 F C 1.645 177.541 175.800 0.160 0.000 1.212 164 F CA -0.667 57.227 58.000 -0.176 0.000 0.950 164 F CB -0.933 37.783 39.000 -0.472 0.000 2.157 164 F HN -0.244 nan 8.300 nan 0.000 0.590 165 G N -0.084 109.020 108.800 0.506 0.000 2.554 165 G HA2 0.135 3.813 3.960 -0.469 0.000 0.238 165 G HA3 0.135 3.813 3.960 -0.469 0.000 0.238 165 G C 0.609 175.566 174.900 0.096 0.000 1.259 165 G CA -0.406 44.964 45.100 0.450 0.000 0.843 165 G HN 0.453 nan 8.290 nan 0.000 0.582 166 R N 0.051 120.426 120.500 -0.207 0.000 2.152 166 R HA -0.093 3.966 4.340 -0.469 0.000 0.232 166 R C 1.944 178.138 176.300 -0.176 0.000 1.117 166 R CA 1.246 56.969 56.100 -0.628 0.000 0.981 166 R CB 0.036 30.142 30.300 -0.323 0.000 0.870 166 R HN 0.594 nan 8.270 nan 0.000 0.451 167 Q N 0.038 119.811 119.800 -0.045 0.000 2.228 167 Q HA 0.056 4.115 4.340 -0.469 0.000 0.211 167 Q C -0.338 175.645 176.000 -0.027 0.000 0.890 167 Q CA 0.217 55.997 55.803 -0.039 0.000 0.953 167 Q CB 0.885 29.619 28.738 -0.007 0.000 1.053 167 Q HN 0.209 nan 8.270 nan 0.000 0.471 168 Q N 1.364 121.179 119.800 0.025 0.000 3.075 168 Q HA 0.223 4.282 4.340 -0.469 0.000 0.318 168 Q C -2.495 173.592 176.000 0.145 0.000 0.907 168 Q CA -1.869 53.995 55.803 0.102 0.000 0.882 168 Q CB 1.261 30.055 28.738 0.094 0.000 1.386 168 Q HN 0.103 nan 8.270 nan 0.000 0.408 169 P HA -0.046 nan 4.420 nan 0.000 0.265 169 P C -0.597 176.926 177.300 0.371 0.000 1.193 169 P CA 0.077 63.216 63.100 0.065 0.000 0.765 169 P CB 0.821 32.103 31.700 -0.697 0.000 0.823 170 D N 2.081 122.701 120.400 0.367 0.000 2.390 170 D HA 0.169 4.527 4.640 -0.469 0.000 0.249 170 D C 0.384 176.917 176.300 0.388 0.000 1.144 170 D CA 0.169 54.401 54.000 0.386 0.000 0.880 170 D CB 0.142 41.051 40.800 0.181 0.000 1.182 170 D HN 0.240 nan 8.370 nan 0.000 0.451 171 L N 2.650 124.015 121.223 0.237 0.000 2.397 171 L HA 0.153 4.212 4.340 -0.469 0.000 0.271 171 L C 0.764 177.596 176.870 -0.064 0.000 1.148 171 L CA -0.349 54.413 54.840 -0.131 0.000 0.825 171 L CB 0.440 42.410 42.059 -0.148 0.000 1.117 171 L HN 0.339 nan 8.230 nan 0.000 0.456 172 N N 1.857 120.278 118.700 -0.465 0.000 2.521 172 N HA 0.043 4.502 4.740 -0.469 0.000 0.236 172 N C 0.191 175.503 175.510 -0.330 0.000 1.067 172 N CA -0.190 52.532 53.050 -0.547 0.000 0.939 172 N CB 0.435 38.398 38.487 -0.874 0.000 1.201 172 N HN 0.449 nan 8.380 nan 0.000 0.511 173 W N 1.286 122.444 121.300 -0.236 0.000 2.699 173 W HA 0.049 4.428 4.660 -0.470 0.000 0.249 173 W C 1.091 177.293 176.519 -0.529 0.000 1.280 173 W CA 0.003 57.064 57.345 -0.472 0.000 1.345 173 W CB 0.371 29.512 29.460 -0.532 0.000 1.128 173 W HN 0.471 nan 8.180 nan 0.000 0.642 174 D N -1.163 119.265 120.400 0.046 0.000 2.363 174 D HA -0.026 4.333 4.640 -0.469 0.000 0.220 174 D C 0.291 176.581 176.300 -0.017 0.000 0.994 174 D CA 0.877 54.961 54.000 0.140 0.000 0.890 174 D CB -0.144 40.816 40.800 0.266 0.000 0.906 174 D HN -0.074 nan 8.370 nan 0.000 0.530 175 T N 2.080 116.526 114.554 -0.181 0.000 2.762 175 T HA 0.181 4.249 4.350 -0.469 0.000 0.303 175 T C -1.694 172.805 174.700 -0.335 0.000 0.977 175 T CA -1.529 60.433 62.100 -0.231 0.000 0.961 175 T CB 2.205 70.897 68.868 -0.294 0.000 0.944 175 T HN -0.143 nan 8.240 nan 0.000 0.481 176 P HA -0.141 nan 4.420 nan 0.000 0.216 176 P C 1.406 178.497 177.300 -0.349 0.000 1.157 176 P CA 1.193 64.155 63.100 -0.231 0.000 0.880 176 P CB 0.230 31.864 31.700 -0.110 0.000 0.791 177 K N -0.873 119.323 120.400 -0.340 0.000 2.147 177 K HA -0.093 3.946 4.320 -0.469 0.000 0.205 177 K C 1.978 178.159 176.600 -0.699 0.000 1.049 177 K CA 0.764 56.816 56.287 -0.392 0.000 0.936 177 K CB -0.705 31.643 32.500 -0.253 0.000 0.722 177 K HN 0.137 nan 8.250 nan 0.000 0.446 178 L N 1.516 122.143 121.223 -0.993 0.000 2.044 178 L HA -0.148 3.911 4.340 -0.469 0.000 0.205 178 L C 2.008 178.167 176.870 -1.185 0.000 1.075 178 L CA 1.606 55.577 54.840 -1.448 0.000 0.747 178 L CB -0.467 40.731 42.059 -1.435 0.000 0.903 178 L HN 0.167 nan 8.230 nan 0.000 0.435 179 R N -0.147 119.704 120.500 -1.083 0.000 2.091 179 R HA -0.172 3.887 4.340 -0.469 0.000 0.238 179 R C 1.993 177.460 176.300 -1.389 0.000 1.136 179 R CA 1.377 56.677 56.100 -1.334 0.000 0.959 179 R CB -0.273 29.442 30.300 -0.974 0.000 0.856 179 R HN 0.452 nan 8.270 nan 0.000 0.437 180 E N 0.803 120.501 120.200 -0.837 0.000 2.110 180 E HA -0.166 3.903 4.350 -0.469 0.000 0.193 180 E C 1.911 178.265 176.600 -0.410 0.000 0.988 180 E CA 0.961 57.059 56.400 -0.504 0.000 0.804 180 E CB -0.030 29.523 29.700 -0.244 0.000 0.745 180 E HN 0.391 nan 8.360 nan 0.000 0.458 181 E N 0.542 120.440 120.200 -0.503 0.000 2.077 181 E HA -0.117 3.952 4.350 -0.469 0.000 0.193 181 E C 2.388 178.832 176.600 -0.259 0.000 0.989 181 E CA 0.549 56.753 56.400 -0.328 0.000 0.800 181 E CB -0.140 29.228 29.700 -0.553 0.000 0.746 181 E HN 0.289 nan 8.360 nan 0.000 0.452 182 L N 0.159 121.072 121.223 -0.517 0.000 2.093 182 L HA -0.192 3.867 4.340 -0.469 0.000 0.208 182 L C 2.531 179.349 176.870 -0.087 0.000 1.085 182 L CA 1.003 55.614 54.840 -0.381 0.000 0.755 182 L CB -0.598 41.066 42.059 -0.659 0.000 0.904 182 L HN 0.124 nan 8.230 nan 0.000 0.435 183 Y N 0.171 120.393 120.300 -0.131 0.000 2.200 183 Y HA -0.133 4.134 4.550 -0.471 0.000 0.290 183 Y C 2.693 178.597 175.900 0.006 0.000 1.137 183 Y CA 0.473 58.551 58.100 -0.036 0.000 1.163 183 Y CB -1.285 37.159 38.460 -0.027 0.000 0.988 183 Y HN 0.103 nan 8.280 nan 0.000 0.518 184 A N -0.082 122.826 122.820 0.145 0.000 1.930 184 A HA -0.170 3.869 4.320 -0.469 0.000 0.217 184 A C 2.400 180.079 177.584 0.158 0.000 1.175 184 A CA 1.572 53.691 52.037 0.136 0.000 0.627 184 A CB -0.680 18.379 19.000 0.098 0.000 0.815 184 A HN 0.373 nan 8.150 nan 0.000 0.443 185 M N -0.001 119.678 119.600 0.132 0.000 2.086 185 M HA -0.095 4.103 4.480 -0.469 0.000 0.261 185 M C 1.939 178.416 176.300 0.295 0.000 1.067 185 M CA 1.768 57.163 55.300 0.158 0.000 1.116 185 M CB -0.811 31.812 32.600 0.038 0.000 1.348 185 M HN 0.434 nan 8.290 nan 0.000 0.407 186 L N -0.540 120.826 121.223 0.238 0.000 2.083 186 L HA -0.203 3.856 4.340 -0.469 0.000 0.209 186 L C 2.568 179.539 176.870 0.168 0.000 1.083 186 L CA 1.097 56.096 54.840 0.266 0.000 0.752 186 L CB -0.684 41.497 42.059 0.203 0.000 0.899 186 L HN 0.312 nan 8.230 nan 0.000 0.433 187 R N -0.617 119.948 120.500 0.109 0.000 2.120 187 R HA -0.180 3.879 4.340 -0.469 0.000 0.234 187 R C 2.270 178.629 176.300 0.098 0.000 1.123 187 R CA 1.458 57.587 56.100 0.048 0.000 0.975 187 R CB -0.440 29.959 30.300 0.166 0.000 0.866 187 R HN 0.231 nan 8.270 nan 0.000 0.446 188 F N -0.136 119.810 119.950 -0.006 0.000 2.126 188 F HA -0.230 4.014 4.527 -0.472 0.000 0.299 188 F C 1.362 177.034 175.800 -0.213 0.000 1.096 188 F CA 1.451 59.364 58.000 -0.144 0.000 1.255 188 F CB -0.147 38.702 39.000 -0.251 0.000 0.997 188 F HN -0.011 nan 8.300 nan 0.000 0.479 189 W N 0.159 121.594 121.300 0.225 0.000 2.494 189 W HA 0.065 4.452 4.660 -0.455 0.000 0.286 189 W C 2.158 178.707 176.519 0.050 0.000 1.218 189 W CA 0.571 58.009 57.345 0.155 0.000 1.313 189 W CB -0.481 29.173 29.460 0.323 0.000 1.105 189 W HN -0.069 nan 8.180 nan 0.000 0.561 190 L N 0.090 121.390 121.223 0.129 0.000 2.201 190 L HA -0.182 3.876 4.340 -0.469 0.000 0.212 190 L C 1.621 178.495 176.870 0.007 0.000 1.105 190 L CA 1.022 55.806 54.840 -0.094 0.000 0.775 190 L CB -0.576 41.012 42.059 -0.785 0.000 0.913 190 L HN -0.106 nan 8.230 nan 0.000 0.440 191 D N 0.176 120.589 120.400 0.021 0.000 2.310 191 D HA -0.117 4.241 4.640 -0.469 0.000 0.212 191 D C 1.808 178.119 176.300 0.019 0.000 0.965 191 D CA 0.943 55.000 54.000 0.094 0.000 0.879 191 D CB 0.052 40.868 40.800 0.028 0.000 0.921 191 D HN 0.282 nan 8.370 nan 0.000 0.510 192 K N -0.592 119.800 120.400 -0.013 0.000 2.487 192 K HA 0.192 4.231 4.320 -0.469 0.000 0.192 192 K C 1.086 177.750 176.600 0.107 0.000 1.027 192 K CA 0.446 56.745 56.287 0.020 0.000 1.054 192 K CB 0.694 33.224 32.500 0.050 0.000 0.824 192 K HN 0.106 nan 8.250 nan 0.000 0.510 193 G N 0.925 109.806 108.800 0.136 0.000 2.159 193 G HA2 -0.218 3.460 3.960 -0.469 0.000 0.227 193 G HA3 -0.218 3.460 3.960 -0.469 0.000 0.227 193 G C 0.164 175.163 174.900 0.165 0.000 0.986 193 G CA -0.277 44.905 45.100 0.136 0.000 0.651 193 G HN 0.093 nan 8.290 nan 0.000 0.523 194 V N 1.256 121.310 119.914 0.234 0.000 2.720 194 V HA 0.219 4.058 4.120 -0.469 0.000 0.307 194 V C 1.668 177.918 176.094 0.260 0.000 1.071 194 V CA 1.515 63.977 62.300 0.269 0.000 1.199 194 V CB 1.475 33.520 31.823 0.369 0.000 0.900 194 V HN 0.369 nan 8.190 nan 0.000 0.494 195 S N 2.506 118.361 115.700 0.258 0.000 2.503 195 S HA 0.314 4.503 4.470 -0.469 0.000 0.217 195 S C 0.572 175.444 174.600 0.454 0.000 0.999 195 S CA 0.594 58.989 58.200 0.324 0.000 0.914 195 S CB 0.498 63.833 63.200 0.226 0.000 0.782 195 S HN 1.069 nan 8.310 nan 0.000 0.520 196 G N 0.547 109.590 108.800 0.406 0.000 2.677 196 G HA2 0.668 4.347 3.960 -0.469 0.000 0.291 196 G HA3 0.668 4.347 3.960 -0.469 0.000 0.291 196 G C -1.627 173.441 174.900 0.280 0.000 1.435 196 G CA -0.718 44.605 45.100 0.371 0.000 0.826 196 G HN 0.126 nan 8.290 nan 0.000 0.491 197 M N 1.261 120.960 119.600 0.164 0.000 2.271 197 M HA 0.443 4.642 4.480 -0.469 0.000 0.285 197 M C -0.567 175.679 176.300 -0.091 0.000 1.059 197 M CA -0.861 54.454 55.300 0.026 0.000 0.940 197 M CB 2.905 35.505 32.600 0.001 0.000 1.636 197 M HN 0.436 nan 8.290 nan 0.000 0.460 198 R N 2.974 123.342 120.500 -0.220 0.000 2.255 198 R HA 0.470 4.529 4.340 -0.469 0.000 0.326 198 R C -1.969 174.169 176.300 -0.271 0.000 0.986 198 R CA -0.195 55.744 56.100 -0.268 0.000 0.847 198 R CB 0.630 30.462 30.300 -0.780 0.000 1.111 198 R HN 0.557 nan 8.270 nan 0.000 0.452 199 F N 2.928 122.874 119.950 -0.007 0.000 2.371 199 F HA 0.370 4.612 4.527 -0.475 0.000 0.363 199 F C 0.954 176.810 175.800 0.092 0.000 1.122 199 F CA -0.411 57.653 58.000 0.108 0.000 1.129 199 F CB 1.406 40.490 39.000 0.140 0.000 1.173 199 F HN 0.565 nan 8.300 nan 0.000 0.489 200 A N 2.492 125.456 122.820 0.241 0.000 2.520 200 A HA 0.270 4.308 4.320 -0.469 0.000 0.245 200 A C 1.082 178.807 177.584 0.236 0.000 1.072 200 A CA 0.241 52.406 52.037 0.213 0.000 0.761 200 A CB -0.273 18.894 19.000 0.278 0.000 1.004 200 A HN 0.938 nan 8.150 nan 0.000 0.499 201 T N 1.927 116.586 114.554 0.174 0.000 3.290 201 T HA -0.161 3.908 4.350 -0.469 0.000 0.422 201 T C 0.872 175.647 174.700 0.125 0.000 0.771 201 T CA 0.938 63.178 62.100 0.234 0.000 2.100 201 T CB -1.441 67.652 68.868 0.375 0.000 1.676 201 T HN 1.449 nan 8.240 nan 0.000 0.613 202 V N 2.182 122.076 119.914 -0.035 0.000 2.759 202 V HA 0.118 3.956 4.120 -0.469 0.000 0.256 202 V C 2.415 178.203 176.094 -0.510 0.000 1.080 202 V CA 2.410 64.438 62.300 -0.453 0.000 1.101 202 V CB -0.655 31.057 31.823 -0.184 0.000 0.698 202 V HN 0.948 nan 8.190 nan 0.000 0.477 203 A N -0.420 122.311 122.820 -0.148 0.000 2.238 203 A HA 0.006 4.045 4.320 -0.469 0.000 0.208 203 A C 1.966 179.569 177.584 0.032 0.000 1.177 203 A CA 1.225 53.273 52.037 0.017 0.000 0.804 203 A CB -0.534 18.483 19.000 0.029 0.000 0.823 203 A HN 0.675 nan 8.150 nan 0.000 0.482 204 T N -4.693 109.915 114.554 0.089 0.000 3.105 204 T HA 0.139 4.207 4.350 -0.469 0.000 0.253 204 T C 1.222 176.141 174.700 0.364 0.000 1.047 204 T CA -0.137 62.141 62.100 0.298 0.000 0.944 204 T CB -0.509 68.683 68.868 0.539 0.000 1.016 204 T HN 0.284 nan 8.240 nan 0.000 0.544 205 Y N 2.450 122.774 120.300 0.040 0.000 2.207 205 Y HA 0.180 4.448 4.550 -0.469 0.000 0.287 205 Y C 1.777 177.669 175.900 -0.013 0.000 1.156 205 Y CA -0.370 57.611 58.100 -0.198 0.000 1.182 205 Y CB -0.914 37.019 38.460 -0.878 0.000 0.979 205 Y HN 0.330 nan 8.280 nan 0.000 0.521 206 S N 0.794 116.631 115.700 0.229 0.000 2.475 206 S HA 0.410 4.599 4.470 -0.469 0.000 0.281 206 S C -0.299 174.429 174.600 0.214 0.000 1.198 206 S CA -0.701 57.671 58.200 0.286 0.000 1.063 206 S CB 0.385 63.655 63.200 0.117 0.000 0.972 206 S HN -0.020 nan 8.310 nan 0.000 0.486 207 K N 2.430 122.943 120.400 0.189 0.000 2.095 207 K HA 0.458 4.497 4.320 -0.469 0.000 0.252 207 K C -0.139 176.439 176.600 -0.038 0.000 0.977 207 K CA -0.409 55.904 56.287 0.044 0.000 0.900 207 K CB 0.967 33.315 32.500 -0.253 0.000 1.060 207 K HN 0.530 nan 8.250 nan 0.000 0.449 208 T N 4.150 118.685 114.554 -0.032 0.000 2.814 208 T HA 0.223 4.291 4.350 -0.469 0.000 0.297 208 T C -2.328 172.207 174.700 -0.275 0.000 0.956 208 T CA -1.147 60.918 62.100 -0.059 0.000 1.123 208 T CB 0.522 69.444 68.868 0.090 0.000 0.902 208 T HN 0.246 nan 8.240 nan 0.000 0.528 209 P HA 0.179 nan 4.420 nan 0.000 0.262 209 P C 1.093 178.294 177.300 -0.164 0.000 1.182 209 P CA 0.888 63.884 63.100 -0.173 0.000 0.761 209 P CB 0.305 31.972 31.700 -0.056 0.000 0.795 210 G N 3.004 111.701 108.800 -0.172 0.000 2.253 210 G HA2 -0.337 3.342 3.960 -0.469 0.000 0.251 210 G HA3 -0.337 3.342 3.960 -0.469 0.000 0.251 210 G C 0.435 175.369 174.900 0.056 0.000 0.998 210 G CA -0.159 44.918 45.100 -0.037 0.000 0.621 210 G HN 0.435 nan 8.290 nan 0.000 0.524 211 F N 0.479 120.454 119.950 0.042 0.000 2.907 211 F HA -0.132 4.112 4.527 -0.471 0.000 0.244 211 F C -0.735 174.994 175.800 -0.117 0.000 1.007 211 F CA 0.538 58.523 58.000 -0.025 0.000 0.872 211 F CB -1.851 37.133 39.000 -0.027 0.000 0.767 211 F HN 0.385 nan 8.300 nan 0.000 0.837 212 P HA 0.101 nan 4.420 nan 0.000 0.274 212 P C 0.260 177.587 177.300 0.045 0.000 1.246 212 P CA -0.249 62.880 63.100 0.047 0.000 0.795 212 P CB 0.844 32.579 31.700 0.057 0.000 1.006 213 D N 0.409 120.818 120.400 0.014 0.000 2.423 213 D HA 0.106 4.464 4.640 -0.469 0.000 0.238 213 D C 0.491 176.865 176.300 0.124 0.000 1.142 213 D CA 0.264 54.288 54.000 0.040 0.000 0.884 213 D CB 0.263 41.069 40.800 0.010 0.000 1.199 213 D HN 0.219 nan 8.370 nan 0.000 0.438 214 L N 1.359 122.695 121.223 0.188 0.000 2.417 214 L HA 0.160 4.219 4.340 -0.469 0.000 0.268 214 L C 1.361 178.277 176.870 0.077 0.000 1.158 214 L CA -0.458 54.481 54.840 0.165 0.000 0.819 214 L CB 0.619 42.777 42.059 0.165 0.000 1.112 214 L HN 0.459 nan 8.230 nan 0.000 0.458 215 T N -0.882 113.703 114.554 0.051 0.000 2.828 215 T HA 0.173 4.242 4.350 -0.469 0.000 0.290 215 T C -1.871 172.838 174.700 0.014 0.000 1.019 215 T CA -1.533 60.582 62.100 0.025 0.000 1.031 215 T CB 0.990 69.868 68.868 0.016 0.000 1.001 215 T HN 0.356 nan 8.240 nan 0.000 0.531 216 P HA -0.029 nan 4.420 nan 0.000 0.216 216 P C 1.897 179.193 177.300 -0.007 0.000 1.150 216 P CA 1.986 65.085 63.100 -0.002 0.000 0.843 216 P CB -0.287 31.410 31.700 -0.005 0.000 0.787 217 E N 0.265 120.459 120.200 -0.010 0.000 2.051 217 E HA -0.271 3.798 4.350 -0.469 0.000 0.192 217 E C 2.002 178.586 176.600 -0.028 0.000 0.991 217 E CA 1.529 57.917 56.400 -0.020 0.000 0.799 217 E CB -1.713 27.975 29.700 -0.021 0.000 0.748 217 E HN 0.417 nan 8.360 nan 0.000 0.449 218 Q N -1.411 118.375 119.800 -0.022 0.000 2.181 218 Q HA -0.111 3.947 4.340 -0.469 0.000 0.205 218 Q C 2.316 178.292 176.000 -0.040 0.000 0.980 218 Q CA 1.665 57.444 55.803 -0.039 0.000 0.862 218 Q CB -0.168 28.562 28.738 -0.014 0.000 0.905 218 Q HN 0.495 nan 8.270 nan 0.000 0.429 219 M N 0.859 120.454 119.600 -0.009 0.000 2.213 219 M HA -0.162 4.037 4.480 -0.469 0.000 0.263 219 M C 1.457 177.783 176.300 0.045 0.000 1.062 219 M CA 1.659 56.968 55.300 0.014 0.000 1.105 219 M CB 0.103 32.707 32.600 0.006 0.000 1.385 219 M HN -0.052 nan 8.290 nan 0.000 0.417 220 K N -0.760 119.642 120.400 0.002 0.000 2.147 220 K HA -0.092 3.946 4.320 -0.469 0.000 0.205 220 K C 0.624 177.192 176.600 -0.052 0.000 1.049 220 K CA 1.191 57.473 56.287 -0.008 0.000 0.936 220 K CB -0.286 32.196 32.500 -0.030 0.000 0.722 220 K HN 0.461 nan 8.250 nan 0.000 0.446 221 N N 0.191 118.822 118.700 -0.115 0.000 2.752 221 N HA 0.063 4.521 4.740 -0.469 0.000 0.260 221 N C 0.372 175.661 175.510 -0.368 0.000 1.562 221 N CA -0.240 52.657 53.050 -0.255 0.000 0.788 221 N CB 0.329 38.688 38.487 -0.215 0.000 1.192 221 N HN -0.009 nan 8.380 nan 0.000 0.503 222 F N 0.753 120.463 119.950 -0.400 0.000 2.333 222 F HA 0.163 4.411 4.527 -0.466 0.000 0.300 222 F C 1.972 177.183 175.800 -0.981 0.000 1.083 222 F CA 0.773 58.356 58.000 -0.695 0.000 1.395 222 F CB -0.417 38.107 39.000 -0.793 0.000 1.056 222 F HN 0.200 nan 8.300 nan 0.000 0.529 223 A N 0.586 122.666 122.820 -1.234 0.000 1.933 223 A HA -0.214 3.825 4.320 -0.469 0.000 0.218 223 A C 2.324 179.542 177.584 -0.610 0.000 1.175 223 A CA 1.731 53.240 52.037 -0.880 0.000 0.628 223 A CB -0.990 17.519 19.000 -0.818 0.000 0.814 223 A HN 0.593 nan 8.150 nan 0.000 0.444 224 E N -0.212 119.689 120.200 -0.498 0.000 2.077 224 E HA -0.101 3.968 4.350 -0.469 0.000 0.193 224 E C 2.126 178.590 176.600 -0.226 0.000 0.989 224 E CA 0.994 57.206 56.400 -0.315 0.000 0.800 224 E CB -0.255 29.301 29.700 -0.241 0.000 0.746 224 E HN 0.551 nan 8.360 nan 0.000 0.452 225 A N 0.202 122.866 122.820 -0.261 0.000 1.972 225 A HA -0.170 3.869 4.320 -0.469 0.000 0.219 225 A C 1.618 179.186 177.584 -0.026 0.000 1.169 225 A CA 1.151 53.105 52.037 -0.138 0.000 0.635 225 A CB -0.702 18.211 19.000 -0.144 0.000 0.810 225 A HN 0.393 nan 8.150 nan 0.000 0.446 226 Y N 0.940 121.079 120.300 -0.269 0.000 2.616 226 Y HA -0.021 4.245 4.550 -0.473 0.000 0.296 226 Y C 2.443 178.289 175.900 -0.089 0.000 1.154 226 Y CA 0.926 58.858 58.100 -0.281 0.000 1.325 226 Y CB -1.216 36.848 38.460 -0.659 0.000 1.007 226 Y HN 0.495 nan 8.280 nan 0.000 0.542 227 T N -3.981 110.598 114.554 0.041 0.000 3.105 227 T HA 0.071 4.140 4.350 -0.469 0.000 0.253 227 T C 0.930 175.660 174.700 0.050 0.000 1.047 227 T CA -0.017 62.109 62.100 0.045 0.000 0.944 227 T CB 0.095 68.955 68.868 -0.013 0.000 1.016 227 T HN -0.042 nan 8.240 nan 0.000 0.544 228 Q N 1.646 121.474 119.800 0.048 0.000 2.211 228 Q HA 0.360 4.419 4.340 -0.469 0.000 0.231 228 Q C 0.870 176.892 176.000 0.035 0.000 0.865 228 Q CA -0.329 55.495 55.803 0.036 0.000 0.997 228 Q CB 0.330 29.084 28.738 0.027 0.000 1.101 228 Q HN 0.653 nan 8.270 nan 0.000 0.468 229 G N 2.725 111.551 108.800 0.042 0.000 2.340 229 G HA2 0.129 3.808 3.960 -0.469 0.000 0.245 229 G HA3 0.129 3.808 3.960 -0.469 0.000 0.245 229 G C -1.301 173.578 174.900 -0.036 0.000 1.294 229 G CA -0.674 44.444 45.100 0.030 0.000 0.896 229 G HN 0.072 nan 8.290 nan 0.000 0.522 230 P HA -0.086 nan 4.420 nan 0.000 0.222 230 P C 0.684 177.896 177.300 -0.147 0.000 1.147 230 P CA 0.803 63.861 63.100 -0.069 0.000 0.790 230 P CB 0.442 32.118 31.700 -0.042 0.000 0.780 231 N N -0.657 117.897 118.700 -0.242 0.000 2.235 231 N HA 0.043 4.502 4.740 -0.469 0.000 0.209 231 N C 1.487 176.581 175.510 -0.693 0.000 1.122 231 N CA -0.210 52.515 53.050 -0.542 0.000 0.845 231 N CB -0.070 37.896 38.487 -0.868 0.000 1.004 231 N HN 0.077 nan 8.380 nan 0.000 0.499 232 L N 1.539 122.517 121.223 -0.407 0.000 1.970 232 L HA -0.173 3.885 4.340 -0.469 0.000 0.212 232 L C 2.028 178.607 176.870 -0.485 0.000 1.071 232 L CA 2.035 56.624 54.840 -0.417 0.000 0.751 232 L CB -0.686 41.068 42.059 -0.507 0.000 0.889 232 L HN 0.243 nan 8.230 nan 0.000 0.432 233 H N -0.594 118.318 119.070 -0.263 0.000 2.457 233 H HA -0.094 4.179 4.556 -0.471 0.000 0.294 233 H C 2.346 177.591 175.328 -0.138 0.000 1.064 233 H CA 1.422 57.324 56.048 -0.243 0.000 1.330 233 H CB -0.156 29.435 29.762 -0.285 0.000 1.395 233 H HN 0.417 nan 8.280 nan 0.000 0.541 234 R N 0.400 120.841 120.500 -0.098 0.000 2.081 234 R HA -0.162 3.896 4.340 -0.469 0.000 0.235 234 R C 1.672 178.047 176.300 0.124 0.000 1.131 234 R CA 1.286 57.361 56.100 -0.041 0.000 0.960 234 R CB -0.138 30.068 30.300 -0.156 0.000 0.856 234 R HN 0.165 nan 8.270 nan 0.000 0.436 235 Y N 1.037 121.391 120.300 0.091 0.000 2.163 235 Y HA -0.132 4.136 4.550 -0.471 0.000 0.288 235 Y C 2.218 178.239 175.900 0.201 0.000 1.136 235 Y CA 0.859 59.082 58.100 0.205 0.000 1.147 235 Y CB -0.710 37.829 38.460 0.131 0.000 0.987 235 Y HN 0.037 nan 8.280 nan 0.000 0.509 236 L N -0.506 120.837 121.223 0.200 0.000 2.083 236 L HA -0.241 3.818 4.340 -0.469 0.000 0.209 236 L C 2.302 179.277 176.870 0.175 0.000 1.083 236 L CA 1.399 56.326 54.840 0.146 0.000 0.752 236 L CB -0.726 41.339 42.059 0.009 0.000 0.899 236 L HN 0.227 nan 8.230 nan 0.000 0.433 237 Q N -0.221 119.662 119.800 0.138 0.000 2.167 237 Q HA -0.234 3.825 4.340 -0.469 0.000 0.202 237 Q C 2.135 178.228 176.000 0.154 0.000 0.970 237 Q CA 1.414 57.285 55.803 0.113 0.000 0.855 237 Q CB -0.037 28.731 28.738 0.050 0.000 0.911 237 Q HN 0.495 nan 8.270 nan 0.000 0.438 238 E N 0.787 121.106 120.200 0.199 0.000 2.072 238 E HA -0.199 3.869 4.350 -0.469 0.000 0.191 238 E C 2.012 178.621 176.600 0.015 0.000 0.985 238 E CA 0.765 57.270 56.400 0.177 0.000 0.801 238 E CB -0.016 29.872 29.700 0.313 0.000 0.750 238 E HN 0.316 nan 8.360 nan 0.000 0.452 239 M N -0.272 119.377 119.600 0.082 0.000 2.117 239 M HA -0.214 3.984 4.480 -0.469 0.000 0.262 239 M C 2.131 178.440 176.300 0.015 0.000 1.065 239 M CA 2.051 57.264 55.300 -0.145 0.000 1.114 239 M CB -0.245 32.559 32.600 0.340 0.000 1.361 239 M HN 0.234 nan 8.290 nan 0.000 0.408 240 H N -0.127 119.015 119.070 0.120 0.000 2.321 240 H HA -0.176 4.098 4.556 -0.470 0.000 0.300 240 H C 2.142 177.490 175.328 0.033 0.000 1.087 240 H CA 2.220 58.376 56.048 0.181 0.000 1.319 240 H CB 0.033 29.869 29.762 0.123 0.000 1.379 240 H HN 0.488 nan 8.280 nan 0.000 0.501 241 E N 0.853 121.166 120.200 0.189 0.000 2.072 241 E HA -0.177 3.891 4.350 -0.469 0.000 0.191 241 E C 1.683 178.269 176.600 -0.023 0.000 0.985 241 E CA 1.188 57.636 56.400 0.080 0.000 0.801 241 E CB 0.070 29.813 29.700 0.072 0.000 0.750 241 E HN 0.519 nan 8.360 nan 0.000 0.452 242 K N -0.248 120.102 120.400 -0.084 0.000 2.305 242 K HA 0.016 4.055 4.320 -0.469 0.000 0.199 242 K C 1.899 178.493 176.600 -0.011 0.000 1.047 242 K CA 0.588 56.841 56.287 -0.057 0.000 0.976 242 K CB 0.720 33.079 32.500 -0.236 0.000 0.765 242 K HN 0.039 nan 8.250 nan 0.000 0.474 243 V N -0.666 119.137 119.914 -0.186 0.000 3.001 243 V HA -0.013 3.826 4.120 -0.469 0.000 0.228 243 V C 1.343 177.288 176.094 -0.248 0.000 1.204 243 V CA 0.464 62.630 62.300 -0.223 0.000 1.247 243 V CB -0.259 31.196 31.823 -0.613 0.000 1.093 243 V HN 0.009 nan 8.190 nan 0.000 0.504 244 F N 1.116 121.041 119.950 -0.042 0.000 2.407 244 F HA -0.053 4.197 4.527 -0.463 0.000 0.299 244 F C 1.988 177.691 175.800 -0.163 0.000 1.097 244 F CA 1.294 59.227 58.000 -0.112 0.000 1.422 244 F CB -0.514 38.259 39.000 -0.378 0.000 1.067 244 F HN 0.218 nan 8.300 nan 0.000 0.539 245 D N -1.105 119.194 120.400 -0.167 0.000 2.263 245 D HA -0.141 4.218 4.640 -0.469 0.000 0.208 245 D C 1.787 177.938 176.300 -0.249 0.000 0.971 245 D CA 1.110 55.013 54.000 -0.161 0.000 0.867 245 D CB -0.129 40.496 40.800 -0.290 0.000 0.929 245 D HN 0.265 nan 8.370 nan 0.000 0.492 246 H N -1.854 117.242 119.070 0.043 0.000 2.551 246 H HA 0.169 4.444 4.556 -0.469 0.000 0.271 246 H C -0.138 174.964 175.328 -0.376 0.000 0.984 246 H CA 0.251 56.203 56.048 -0.160 0.000 1.164 246 H CB 0.163 29.766 29.762 -0.265 0.000 1.437 246 H HN 0.206 nan 8.280 nan 0.000 0.550 247 Y N 0.219 120.608 120.300 0.149 0.000 2.790 247 Y HA 0.216 4.487 4.550 -0.466 0.000 0.323 247 Y C 0.265 176.292 175.900 0.212 0.000 1.230 247 Y CA -1.203 57.006 58.100 0.181 0.000 1.121 247 Y CB 1.171 39.748 38.460 0.195 0.000 1.328 247 Y HN -0.048 nan 8.280 nan 0.000 0.514 248 D N -0.173 120.487 120.400 0.434 0.000 2.945 248 D HA 0.401 4.760 4.640 -0.469 0.000 0.366 248 D C -0.985 175.580 176.300 0.441 0.000 1.352 248 D CA -0.220 54.009 54.000 0.382 0.000 0.810 248 D CB -0.098 40.889 40.800 0.312 0.000 1.170 248 D HN 0.572 nan 8.370 nan 0.000 0.461 249 A N 0.090 123.183 122.820 0.454 0.000 2.310 249 A HA 0.567 4.606 4.320 -0.469 0.000 0.299 249 A C -0.097 177.654 177.584 0.277 0.000 1.147 249 A CA -0.757 51.535 52.037 0.425 0.000 0.818 249 A CB 1.699 20.970 19.000 0.451 0.000 1.096 249 A HN 0.282 nan 8.150 nan 0.000 0.495 250 V N 2.450 122.480 119.914 0.192 0.000 2.607 250 V HA 0.616 4.455 4.120 -0.469 0.000 0.289 250 V C 0.429 176.386 176.094 -0.228 0.000 1.053 250 V CA 0.511 62.668 62.300 -0.238 0.000 0.996 250 V CB 1.450 32.904 31.823 -0.615 0.000 0.995 250 V HN 1.171 nan 8.190 nan 0.000 0.476 251 T N 4.227 118.552 114.554 -0.381 0.000 2.829 251 T HA 0.848 4.917 4.350 -0.469 0.000 0.280 251 T C -0.479 174.075 174.700 -0.244 0.000 0.999 251 T CA -0.244 61.701 62.100 -0.258 0.000 0.983 251 T CB 1.644 70.248 68.868 -0.441 0.000 0.968 251 T HN 1.349 nan 8.240 nan 0.000 0.446 252 A N 1.871 124.648 122.820 -0.072 0.000 2.343 252 A HA 0.853 4.891 4.320 -0.469 0.000 0.308 252 A C 0.177 177.820 177.584 0.098 0.000 1.092 252 A CA -0.796 51.163 52.037 -0.130 0.000 0.751 252 A CB 1.193 20.044 19.000 -0.250 0.000 1.203 252 A HN 1.313 nan 8.150 nan 0.000 0.452 253 G N 1.000 109.826 108.800 0.044 0.000 2.368 253 G HA2 0.499 4.178 3.960 -0.469 0.000 0.320 253 G HA3 0.499 4.178 3.960 -0.469 0.000 0.320 253 G C -0.364 174.629 174.900 0.155 0.000 1.158 253 G CA -0.336 44.833 45.100 0.116 0.000 0.912 253 G HN 0.751 nan 8.290 nan 0.000 0.456 254 E N 3.283 123.565 120.200 0.138 0.000 1.932 254 E HA 0.094 4.162 4.350 -0.469 0.000 0.275 254 E C 0.043 176.728 176.600 0.142 0.000 1.159 254 E CA -0.323 56.151 56.400 0.123 0.000 0.905 254 E CB 0.248 29.943 29.700 -0.007 0.000 1.059 254 E HN 0.395 nan 8.360 nan 0.000 0.400 255 I N 6.484 127.118 120.570 0.107 0.000 2.204 255 I HA 0.075 3.964 4.170 -0.469 0.000 0.291 255 I C 0.023 176.170 176.117 0.050 0.000 1.153 255 I CA -0.447 60.787 61.300 -0.110 0.000 1.546 255 I CB -0.552 37.195 38.000 -0.422 0.000 1.490 255 I HN 0.399 nan 8.210 nan 0.000 0.697 256 F N 3.966 123.824 119.950 -0.153 0.000 2.438 256 F HA 0.564 4.829 4.527 -0.438 0.000 0.356 256 F C 1.191 176.744 175.800 -0.412 0.000 1.099 256 F CA 0.012 57.665 58.000 -0.579 0.000 1.185 256 F CB 0.791 39.464 39.000 -0.545 0.000 1.115 256 F HN 0.555 nan 8.300 nan 0.000 0.526 257 G N 3.617 111.854 108.800 -0.938 0.000 2.284 257 G HA2 -0.141 3.537 3.960 -0.469 0.000 0.230 257 G HA3 -0.141 3.537 3.960 -0.469 0.000 0.230 257 G C 0.270 174.935 174.900 -0.391 0.000 1.021 257 G CA -0.068 44.551 45.100 -0.800 0.000 0.619 257 G HN 1.324 nan 8.290 nan 0.000 0.510 258 A N 2.315 124.982 122.820 -0.256 0.000 2.425 258 A HA 0.661 4.700 4.320 -0.469 0.000 0.249 258 A C -1.084 176.448 177.584 -0.086 0.000 1.084 258 A CA -0.343 51.623 52.037 -0.118 0.000 0.781 258 A CB 0.232 19.198 19.000 -0.057 0.000 1.019 258 A HN 0.354 nan 8.150 nan 0.000 0.490 259 P HA 0.057 nan 4.420 nan 0.000 0.272 259 P C 0.793 178.091 177.300 -0.003 0.000 1.223 259 P CA -0.445 62.636 63.100 -0.033 0.000 0.784 259 P CB 0.729 32.415 31.700 -0.024 0.000 0.923 260 L N 2.742 123.962 121.223 -0.006 0.000 2.127 260 L HA -0.203 3.855 4.340 -0.469 0.000 0.211 260 L C 2.145 179.029 176.870 0.022 0.000 1.089 260 L CA 1.934 56.776 54.840 0.004 0.000 0.757 260 L CB -1.242 40.813 42.059 -0.007 0.000 0.899 260 L HN 0.477 nan 8.230 nan 0.000 0.434 261 N N -0.801 117.911 118.700 0.020 0.000 2.443 261 N HA -0.259 4.200 4.740 -0.469 0.000 0.184 261 N C 1.466 177.006 175.510 0.050 0.000 1.037 261 N CA 1.441 54.507 53.050 0.026 0.000 0.896 261 N CB -0.376 38.119 38.487 0.013 0.000 0.959 261 N HN 0.612 nan 8.380 nan 0.000 0.442 262 Q N -0.002 119.851 119.800 0.088 0.000 2.392 262 Q HA 0.171 4.230 4.340 -0.469 0.000 0.203 262 Q C 1.938 178.115 176.000 0.295 0.000 0.917 262 Q CA -0.054 55.847 55.803 0.164 0.000 0.939 262 Q CB 0.484 29.359 28.738 0.228 0.000 1.063 262 Q HN 0.163 nan 8.270 nan 0.000 0.516 263 V N 1.534 121.572 119.914 0.206 0.000 2.392 263 V HA -0.195 3.644 4.120 -0.469 0.000 0.249 263 V C -0.892 175.357 176.094 0.260 0.000 1.059 263 V CA 1.809 64.243 62.300 0.222 0.000 1.051 263 V CB -1.347 30.503 31.823 0.045 0.000 0.658 263 V HN 0.254 nan 8.190 nan 0.000 0.455 264 P HA -0.137 nan 4.420 nan 0.000 0.219 264 P C 1.802 179.131 177.300 0.049 0.000 1.146 264 P CA 1.287 64.442 63.100 0.091 0.000 0.808 264 P CB -0.085 31.646 31.700 0.052 0.000 0.779 265 L N -3.102 118.114 121.223 -0.011 0.000 2.201 265 L HA -0.126 3.933 4.340 -0.469 0.000 0.212 265 L C 1.932 178.625 176.870 -0.295 0.000 1.105 265 L CA 1.292 55.932 54.840 -0.332 0.000 0.775 265 L CB -0.680 40.924 42.059 -0.757 0.000 0.913 265 L HN -0.020 nan 8.230 nan 0.000 0.440 266 F N -0.202 119.729 119.950 -0.033 0.000 2.317 266 F HA 0.006 4.262 4.527 -0.452 0.000 0.293 266 F C 2.084 177.884 175.800 0.000 0.000 1.085 266 F CA 0.755 58.778 58.000 0.038 0.000 1.390 266 F CB -0.090 38.941 39.000 0.051 0.000 1.077 266 F HN -0.019 nan 8.300 nan 0.000 0.517 267 I N -3.697 116.997 120.570 0.207 0.000 4.057 267 I HA 0.200 4.088 4.170 -0.469 0.000 0.334 267 I C 0.218 176.418 176.117 0.137 0.000 1.308 267 I CA -0.195 61.190 61.300 0.142 0.000 1.125 267 I CB -0.154 37.920 38.000 0.125 0.000 1.034 267 I HN -0.198 nan 8.210 nan 0.000 0.401 268 D N 2.943 123.404 120.400 0.102 0.000 2.412 268 D HA -0.043 4.316 4.640 -0.469 0.000 0.257 268 D C 1.567 177.913 176.300 0.076 0.000 1.217 268 D CA 0.803 54.867 54.000 0.107 0.000 0.897 268 D CB 1.425 42.249 40.800 0.040 0.000 1.132 268 D HN 0.419 nan 8.370 nan 0.000 0.493 269 S N 4.613 120.398 115.700 0.142 0.000 2.402 269 S HA -0.260 3.928 4.470 -0.469 0.000 0.233 269 S C 1.626 176.221 174.600 -0.008 0.000 1.030 269 S CA 0.899 59.166 58.200 0.112 0.000 1.003 269 S CB -0.145 63.173 63.200 0.197 0.000 0.813 269 S HN 0.610 nan 8.310 nan 0.000 0.477 270 R N 0.938 121.378 120.500 -0.100 0.000 2.237 270 R HA 0.165 4.224 4.340 -0.469 0.000 0.219 270 R C 2.434 178.647 176.300 -0.145 0.000 1.080 270 R CA 0.990 56.986 56.100 -0.174 0.000 0.995 270 R CB -0.247 29.858 30.300 -0.324 0.000 0.875 270 R HN 0.468 nan 8.270 nan 0.000 0.462 271 R N 0.997 121.422 120.500 -0.125 0.000 2.275 271 R HA 0.063 4.122 4.340 -0.469 0.000 0.199 271 R C 0.050 176.250 176.300 -0.166 0.000 0.989 271 R CA 0.124 56.145 56.100 -0.132 0.000 1.016 271 R CB 0.069 30.293 30.300 -0.125 0.000 0.918 271 R HN 0.059 nan 8.270 nan 0.000 0.473 272 K N 0.875 121.146 120.400 -0.216 0.000 3.419 272 K HA -0.259 3.780 4.320 -0.469 0.000 0.272 272 K C -0.291 176.068 176.600 -0.401 0.000 0.973 272 K CA 0.784 56.773 56.287 -0.497 0.000 0.749 272 K CB -0.925 31.217 32.500 -0.595 0.000 1.403 272 K HN 0.463 nan 8.250 nan 0.000 0.456 273 E N -0.209 119.942 120.200 -0.083 0.000 2.831 273 E HA 0.305 4.373 4.350 -0.469 0.000 0.254 273 E C 0.405 177.097 176.600 0.154 0.000 1.015 273 E CA -0.391 56.054 56.400 0.076 0.000 1.016 273 E CB 0.352 30.074 29.700 0.038 0.000 2.665 273 E HN 0.143 nan 8.360 nan 0.000 0.583 274 L N 1.432 122.691 121.223 0.061 0.000 2.322 274 L HA 0.288 4.347 4.340 -0.469 0.000 0.269 274 L C 0.465 177.317 176.870 -0.030 0.000 1.012 274 L CA -0.686 54.134 54.840 -0.033 0.000 0.815 274 L CB 1.234 43.263 42.059 -0.050 0.000 1.295 274 L HN 0.189 nan 8.230 nan 0.000 0.438 275 D N 0.949 121.245 120.400 -0.174 0.000 2.162 275 D HA 0.058 4.416 4.640 -0.469 0.000 0.205 275 D C 0.321 176.507 176.300 -0.190 0.000 0.964 275 D CA 1.326 55.164 54.000 -0.270 0.000 0.847 275 D CB 0.442 40.731 40.800 -0.851 0.000 0.988 275 D HN 0.479 nan 8.370 nan 0.000 0.480 276 M N -1.248 118.203 119.600 -0.248 0.000 2.618 276 M HA 0.706 4.904 4.480 -0.469 0.000 0.281 276 M C -1.800 174.360 176.300 -0.234 0.000 1.267 276 M CA -1.118 54.094 55.300 -0.146 0.000 0.845 276 M CB 2.980 35.520 32.600 -0.099 0.000 1.732 276 M HN -0.228 nan 8.290 nan 0.000 0.461 277 A N 1.251 123.924 122.820 -0.246 0.000 2.374 277 A HA 0.880 4.919 4.320 -0.469 0.000 0.317 277 A C -1.857 175.516 177.584 -0.351 0.000 1.094 277 A CA -0.526 51.364 52.037 -0.245 0.000 0.765 277 A CB 1.046 19.969 19.000 -0.129 0.000 1.268 277 A HN 0.709 nan 8.150 nan 0.000 0.438 278 F N 1.606 121.450 119.950 -0.177 0.000 2.388 278 F HA 0.501 4.917 4.527 -0.185 0.000 0.358 278 F C 1.113 176.915 175.800 0.003 0.000 1.122 278 F CA 0.088 58.002 58.000 -0.143 0.000 1.056 278 F CB 2.170 40.934 39.000 -0.394 0.000 1.155 278 F HN 0.666 nan 8.300 nan 0.000 0.461 279 T N -1.308 113.395 114.554 0.248 0.000 2.938 279 T HA 0.507 4.575 4.350 -0.469 0.000 0.285 279 T C -0.009 174.867 174.700 0.293 0.000 1.028 279 T CA -0.435 61.825 62.100 0.267 0.000 1.005 279 T CB 1.367 70.293 68.868 0.098 0.000 1.157 279 T HN 0.270 nan 8.240 nan 0.000 0.550 280 F N -0.472 119.536 119.950 0.097 0.000 2.706 280 F HA 0.296 4.628 4.527 -0.326 0.000 0.313 280 F C 1.423 177.248 175.800 0.042 0.000 1.096 280 F CA -0.827 57.241 58.000 0.114 0.000 1.219 280 F CB -0.289 38.814 39.000 0.173 0.000 1.051 280 F HN 0.512 nan 8.300 nan 0.000 0.568 281 D N 0.593 121.095 120.400 0.172 0.000 2.133 281 D HA -0.216 4.142 4.640 -0.469 0.000 0.195 281 D C 2.190 178.524 176.300 0.057 0.000 0.997 281 D CA 1.371 55.424 54.000 0.088 0.000 0.840 281 D CB -0.102 40.707 40.800 0.015 0.000 0.947 281 D HN 0.164 nan 8.370 nan 0.000 0.452 282 L N -0.065 121.104 121.223 -0.091 0.000 2.068 282 L HA 0.120 4.179 4.340 -0.469 0.000 0.204 282 L C 1.900 178.778 176.870 0.012 0.000 1.076 282 L CA 1.087 55.802 54.840 -0.209 0.000 0.753 282 L CB -0.325 41.421 42.059 -0.522 0.000 0.910 282 L HN 0.036 nan 8.230 nan 0.000 0.439 283 I N -0.737 119.832 120.570 -0.002 0.000 2.614 283 I HA -0.159 3.730 4.170 -0.469 0.000 0.258 283 I C 1.339 177.695 176.117 0.398 0.000 1.189 283 I CA 0.925 62.377 61.300 0.252 0.000 1.462 283 I CB -0.113 37.934 38.000 0.079 0.000 1.092 283 I HN 0.203 nan 8.210 nan 0.000 0.442 284 R N -0.370 120.333 120.500 0.338 0.000 2.552 284 R HA 0.049 4.108 4.340 -0.469 0.000 0.314 284 R C 1.222 177.707 176.300 0.308 0.000 1.041 284 R CA -0.081 56.202 56.100 0.306 0.000 1.076 284 R CB -0.399 30.073 30.300 0.287 0.000 1.290 284 R HN 0.514 nan 8.270 nan 0.000 0.563 285 Y N 1.392 121.784 120.300 0.153 0.000 2.403 285 Y HA -0.104 4.163 4.550 -0.471 0.000 0.291 285 Y C 0.599 176.559 175.900 0.101 0.000 1.143 285 Y CA 0.837 59.001 58.100 0.107 0.000 1.257 285 Y CB -0.216 38.309 38.460 0.108 0.000 0.984 285 Y HN -0.050 nan 8.280 nan 0.000 0.550 286 D N -0.455 119.825 120.400 -0.200 0.000 2.593 286 D HA 0.188 4.547 4.640 -0.469 0.000 0.241 286 D C -0.267 175.970 176.300 -0.106 0.000 1.257 286 D CA -0.307 53.491 54.000 -0.338 0.000 0.828 286 D CB -0.225 40.280 40.800 -0.491 0.000 1.049 286 D HN 0.179 nan 8.370 nan 0.000 0.490 287 R N 0.711 121.192 120.500 -0.031 0.000 2.514 287 R HA 0.717 4.776 4.340 -0.469 0.000 0.301 287 R C -0.409 175.858 176.300 -0.056 0.000 0.962 287 R CA -0.529 55.552 56.100 -0.032 0.000 0.882 287 R CB 1.340 31.655 30.300 0.025 0.000 1.143 287 R HN 0.056 nan 8.270 nan 0.000 0.452 288 A N 3.919 126.681 122.820 -0.096 0.000 2.346 288 A HA 0.183 4.222 4.320 -0.469 0.000 0.252 288 A C 1.068 178.591 177.584 -0.103 0.000 1.089 288 A CA -0.296 51.663 52.037 -0.130 0.000 0.797 288 A CB 0.106 18.983 19.000 -0.206 0.000 1.047 288 A HN 0.915 nan 8.150 nan 0.000 0.494 289 L N -0.107 121.053 121.223 -0.105 0.000 2.127 289 L HA -0.193 3.865 4.340 -0.469 0.000 0.211 289 L C 1.861 178.713 176.870 -0.028 0.000 1.089 289 L CA 1.940 56.736 54.840 -0.072 0.000 0.757 289 L CB -0.630 41.383 42.059 -0.077 0.000 0.899 289 L HN 0.971 nan 8.230 nan 0.000 0.434 290 D N -0.495 119.862 120.400 -0.072 0.000 2.378 290 D HA -0.173 4.186 4.640 -0.469 0.000 0.227 290 D C 0.946 177.280 176.300 0.056 0.000 1.012 290 D CA 0.148 54.154 54.000 0.010 0.000 0.905 290 D CB -0.139 40.531 40.800 -0.215 0.000 0.895 290 D HN 0.242 nan 8.370 nan 0.000 0.532 291 R N -1.822 118.677 120.500 -0.002 0.000 3.994 291 R HA -0.150 3.908 4.340 -0.469 0.000 0.403 291 R C 0.167 176.459 176.300 -0.012 0.000 1.126 291 R CA 1.387 57.541 56.100 0.089 0.000 1.143 291 R CB -2.408 28.096 30.300 0.340 0.000 1.695 291 R HN 0.667 nan 8.270 nan 0.000 0.555 292 W N -1.178 119.848 121.300 -0.457 0.000 2.534 292 W HA 0.382 4.757 4.660 -0.475 0.000 0.339 292 W C -0.326 175.862 176.519 -0.551 0.000 0.961 292 W CA -0.298 56.653 57.345 -0.657 0.000 1.545 292 W CB -0.025 28.641 29.460 -1.324 0.000 1.104 292 W HN -0.046 nan 8.180 nan 0.000 0.538 293 H N 1.420 120.173 119.070 -0.528 0.000 2.670 293 H HA 0.491 4.765 4.556 -0.469 0.000 0.361 293 H C 0.325 175.493 175.328 -0.266 0.000 1.169 293 H CA 0.103 55.885 56.048 -0.444 0.000 1.198 293 H CB 2.140 31.547 29.762 -0.592 0.000 1.700 293 H HN -0.175 nan 8.280 nan 0.000 0.542 294 T N -0.186 114.331 114.554 -0.062 0.000 2.945 294 T HA 0.668 4.737 4.350 -0.469 0.000 0.286 294 T C -0.127 174.524 174.700 -0.082 0.000 1.025 294 T CA -0.892 61.164 62.100 -0.073 0.000 1.039 294 T CB 0.963 69.798 68.868 -0.056 0.000 1.068 294 T HN 0.370 nan 8.240 nan 0.000 0.497 295 I N 2.189 122.695 120.570 -0.106 0.000 2.447 295 I HA 0.347 4.235 4.170 -0.469 0.000 0.287 295 I C -2.548 173.492 176.117 -0.128 0.000 1.023 295 I CA -2.805 58.424 61.300 -0.118 0.000 1.083 295 I CB 2.373 40.294 38.000 -0.133 0.000 1.245 295 I HN 0.412 nan 8.210 nan 0.000 0.434 296 P HA 0.131 nan 4.420 nan 0.000 0.264 296 P C -0.843 176.389 177.300 -0.113 0.000 1.193 296 P CA -0.003 63.049 63.100 -0.080 0.000 0.763 296 P CB 0.483 32.155 31.700 -0.046 0.000 0.810 297 R N 1.039 121.464 120.500 -0.126 0.000 2.867 297 R HA 0.673 4.731 4.340 -0.469 0.000 0.268 297 R C 0.116 176.431 176.300 0.025 0.000 1.014 297 R CA -0.576 55.449 56.100 -0.124 0.000 0.946 297 R CB 1.491 31.521 30.300 -0.449 0.000 1.208 297 R HN 0.453 nan 8.270 nan 0.000 0.477 298 T N -2.471 112.128 114.554 0.075 0.000 2.927 298 T HA 0.256 4.325 4.350 -0.469 0.000 0.286 298 T C 1.039 175.790 174.700 0.085 0.000 1.040 298 T CA -0.804 61.334 62.100 0.064 0.000 1.010 298 T CB 0.929 69.802 68.868 0.008 0.000 1.177 298 T HN 0.335 nan 8.240 nan 0.000 0.546 299 L N 1.317 122.493 121.223 -0.078 0.000 2.127 299 L HA 0.145 4.204 4.340 -0.469 0.000 0.211 299 L C 2.677 179.454 176.870 -0.154 0.000 1.089 299 L CA 2.427 57.093 54.840 -0.289 0.000 0.757 299 L CB -1.587 40.169 42.059 -0.506 0.000 0.899 299 L HN 0.907 nan 8.230 nan 0.000 0.434 300 A N -0.418 122.357 122.820 -0.075 0.000 1.873 300 A HA -0.264 3.775 4.320 -0.469 0.000 0.218 300 A C 2.042 179.625 177.584 -0.001 0.000 1.193 300 A CA 2.088 54.100 52.037 -0.043 0.000 0.629 300 A CB -0.989 18.000 19.000 -0.019 0.000 0.826 300 A HN 0.584 nan 8.150 nan 0.000 0.447 301 D N -1.228 119.216 120.400 0.075 0.000 2.104 301 D HA -0.166 4.193 4.640 -0.469 0.000 0.194 301 D C 1.705 178.104 176.300 0.165 0.000 0.994 301 D CA 1.591 55.683 54.000 0.154 0.000 0.830 301 D CB -0.446 40.501 40.800 0.245 0.000 0.959 301 D HN 0.498 nan 8.370 nan 0.000 0.452 302 F N 2.640 122.565 119.950 -0.041 0.000 2.075 302 F HA -0.205 4.040 4.527 -0.470 0.000 0.297 302 F C 2.566 178.112 175.800 -0.424 0.000 1.113 302 F CA 1.850 59.617 58.000 -0.388 0.000 1.218 302 F CB -0.113 38.592 39.000 -0.493 0.000 0.984 302 F HN -0.147 nan 8.300 nan 0.000 0.472 303 R N 0.295 120.659 120.500 -0.227 0.000 2.115 303 R HA -0.158 3.900 4.340 -0.469 0.000 0.230 303 R C 1.941 178.125 176.300 -0.193 0.000 1.111 303 R CA 1.743 57.615 56.100 -0.380 0.000 0.976 303 R CB -1.122 28.915 30.300 -0.438 0.000 0.870 303 R HN 0.422 nan 8.270 nan 0.000 0.445 304 Q N 0.599 120.329 119.800 -0.116 0.000 2.119 304 Q HA -0.069 3.990 4.340 -0.469 0.000 0.201 304 Q C 1.884 177.833 176.000 -0.084 0.000 0.972 304 Q CA 2.165 57.931 55.803 -0.061 0.000 0.847 304 Q CB 0.019 28.742 28.738 -0.024 0.000 0.903 304 Q HN 0.418 nan 8.270 nan 0.000 0.433 305 T N 1.113 115.590 114.554 -0.129 0.000 2.737 305 T HA -0.091 3.978 4.350 -0.469 0.000 0.265 305 T C 1.838 176.411 174.700 -0.211 0.000 1.038 305 T CA 0.854 62.866 62.100 -0.146 0.000 1.144 305 T CB -0.154 68.614 68.868 -0.166 0.000 0.866 305 T HN 0.200 nan 8.240 nan 0.000 0.434 306 I N 1.447 121.823 120.570 -0.323 0.000 2.208 306 I HA -0.215 3.674 4.170 -0.469 0.000 0.245 306 I C 2.246 178.228 176.117 -0.226 0.000 1.097 306 I CA 1.265 62.370 61.300 -0.326 0.000 1.363 306 I CB -0.375 37.373 38.000 -0.420 0.000 1.051 306 I HN 0.192 nan 8.210 nan 0.000 0.413 307 D N 1.000 121.338 120.400 -0.103 0.000 2.097 307 D HA -0.174 4.185 4.640 -0.469 0.000 0.195 307 D C 2.153 178.440 176.300 -0.023 0.000 0.989 307 D CA 1.302 55.317 54.000 0.025 0.000 0.827 307 D CB -0.234 40.615 40.800 0.083 0.000 0.966 307 D HN 0.319 nan 8.370 nan 0.000 0.456 308 K N 0.390 120.761 120.400 -0.048 0.000 2.057 308 K HA -0.065 3.974 4.320 -0.469 0.000 0.207 308 K C 2.221 178.785 176.600 -0.060 0.000 1.049 308 K CA 0.598 56.860 56.287 -0.041 0.000 0.931 308 K CB -0.081 32.396 32.500 -0.039 0.000 0.714 308 K HN -0.020 nan 8.250 nan 0.000 0.440 309 V N 1.563 121.418 119.914 -0.098 0.000 2.358 309 V HA -0.252 3.587 4.120 -0.469 0.000 0.246 309 V C 1.968 177.984 176.094 -0.130 0.000 1.047 309 V CA 2.169 64.402 62.300 -0.111 0.000 1.035 309 V CB -0.481 31.257 31.823 -0.142 0.000 0.658 309 V HN 0.378 nan 8.190 nan 0.000 0.452 310 D N 0.399 120.697 120.400 -0.171 0.000 2.144 310 D HA -0.142 4.217 4.640 -0.469 0.000 0.199 310 D C 2.074 178.323 176.300 -0.085 0.000 0.984 310 D CA 1.411 55.297 54.000 -0.189 0.000 0.834 310 D CB -0.138 40.496 40.800 -0.278 0.000 0.955 310 D HN 0.369 nan 8.370 nan 0.000 0.465 311 A N 0.202 122.999 122.820 -0.038 0.000 1.972 311 A HA -0.092 3.947 4.320 -0.469 0.000 0.219 311 A C 2.161 179.741 177.584 -0.006 0.000 1.169 311 A CA 0.690 52.724 52.037 -0.004 0.000 0.635 311 A CB -0.569 18.436 19.000 0.009 0.000 0.810 311 A HN 0.335 nan 8.150 nan 0.000 0.446 312 I N -0.031 120.526 120.570 -0.020 0.000 2.361 312 I HA -0.190 3.698 4.170 -0.469 0.000 0.251 312 I C 2.702 178.824 176.117 0.008 0.000 1.133 312 I CA 1.217 62.514 61.300 -0.005 0.000 1.413 312 I CB -1.238 36.754 38.000 -0.014 0.000 1.073 312 I HN 0.365 nan 8.210 nan 0.000 0.424 313 A N 0.123 122.933 122.820 -0.016 0.000 2.121 313 A HA 0.200 4.239 4.320 -0.469 0.000 0.218 313 A C 1.822 179.441 177.584 0.060 0.000 1.154 313 A CA 1.015 53.059 52.037 0.012 0.000 0.679 313 A CB -0.905 18.060 19.000 -0.059 0.000 0.795 313 A HN 0.485 nan 8.150 nan 0.000 0.458 314 G N -0.318 108.504 108.800 0.038 0.000 2.602 314 G HA2 -0.395 3.283 3.960 -0.469 0.000 0.317 314 G HA3 -0.395 3.283 3.960 -0.469 0.000 0.317 314 G C 0.800 175.719 174.900 0.032 0.000 1.327 314 G CA 0.666 45.792 45.100 0.043 0.000 0.971 314 G HN 0.524 nan 8.290 nan 0.000 0.540 315 E N -1.318 118.868 120.200 -0.025 0.000 2.340 315 E HA 0.118 4.187 4.350 -0.469 0.000 0.194 315 E C 1.698 178.138 176.600 -0.266 0.000 0.996 315 E CA 0.561 56.844 56.400 -0.195 0.000 0.869 315 E CB 0.225 29.678 29.700 -0.411 0.000 0.835 315 E HN 0.591 nan 8.360 nan 0.000 0.493 316 Y N -0.848 119.512 120.300 0.101 0.000 2.481 316 Y HA 0.340 4.608 4.550 -0.471 0.000 0.247 316 Y C 0.953 176.948 175.900 0.158 0.000 1.151 316 Y CA 0.093 58.257 58.100 0.108 0.000 1.238 316 Y CB 1.210 39.711 38.460 0.069 0.000 1.179 316 Y HN -0.043 nan 8.280 nan 0.000 0.524 317 G N -0.989 107.988 108.800 0.294 0.000 2.521 317 G HA2 0.387 4.065 3.960 -0.469 0.000 0.323 317 G HA3 0.387 4.065 3.960 -0.469 0.000 0.323 317 G C -1.614 173.535 174.900 0.416 0.000 1.211 317 G CA -0.486 44.786 45.100 0.286 0.000 0.979 317 G HN 0.189 nan 8.290 nan 0.000 0.490 318 W N 0.409 121.776 121.300 0.111 0.000 3.256 318 W HA 0.386 4.765 4.660 -0.469 0.000 0.324 318 W C -1.483 175.063 176.519 0.044 0.000 1.196 318 W CA -0.689 56.729 57.345 0.121 0.000 1.206 318 W CB 2.218 31.854 29.460 0.293 0.000 1.385 318 W HN 0.389 nan 8.180 nan 0.000 0.522 319 N N 1.889 120.178 118.700 -0.684 0.000 2.384 319 N HA 0.369 4.828 4.740 -0.469 0.000 0.301 319 N C -0.054 175.188 175.510 -0.447 0.000 1.133 319 N CA -0.050 52.726 53.050 -0.457 0.000 0.853 319 N CB 2.238 40.483 38.487 -0.402 0.000 1.241 319 N HN 0.296 nan 8.380 nan 0.000 0.502 320 T N -1.915 112.459 114.554 -0.299 0.000 2.881 320 T HA 0.622 4.690 4.350 -0.469 0.000 0.278 320 T C -0.486 174.257 174.700 0.072 0.000 0.982 320 T CA -0.463 61.550 62.100 -0.145 0.000 0.989 320 T CB 0.862 69.324 68.868 -0.676 0.000 1.058 320 T HN 0.316 nan 8.240 nan 0.000 0.529 321 F N 2.237 122.277 119.950 0.150 0.000 2.561 321 F HA 0.667 4.935 4.527 -0.431 0.000 0.313 321 F C -1.811 174.204 175.800 0.359 0.000 1.126 321 F CA -1.724 56.339 58.000 0.105 0.000 0.918 321 F CB 1.644 40.635 39.000 -0.016 0.000 1.199 321 F HN 0.792 nan 8.300 nan 0.000 0.444 322 F N 4.518 124.050 119.950 -0.696 0.000 2.654 322 F HA 0.577 5.117 4.527 0.022 0.000 0.308 322 F C -1.451 174.084 175.800 -0.443 0.000 1.108 322 F CA -1.172 56.676 58.000 -0.253 0.000 0.957 322 F CB 1.185 40.223 39.000 0.064 0.000 1.309 322 F HN 0.333 nan 8.300 nan 0.000 0.446 323 L N 1.546 122.763 121.223 -0.010 0.000 2.766 323 L HA 0.586 4.644 4.340 -0.469 0.000 0.242 323 L C 0.524 177.632 176.870 0.396 0.000 1.136 323 L CA 0.243 55.133 54.840 0.083 0.000 0.933 323 L CB 0.781 42.962 42.059 0.202 0.000 1.241 323 L HN 0.972 nan 8.230 nan 0.000 0.522 324 G N 0.166 109.235 108.800 0.449 0.000 2.718 324 G HA2 0.519 4.198 3.960 -0.469 0.000 0.295 324 G HA3 0.519 4.198 3.960 -0.469 0.000 0.295 324 G C -1.741 173.281 174.900 0.203 0.000 1.421 324 G CA -0.318 44.986 45.100 0.340 0.000 0.902 324 G HN 0.112 nan 8.290 nan 0.000 0.501 325 N N -1.812 116.709 118.700 -0.298 0.000 3.308 325 N HA 0.219 4.678 4.740 -0.469 0.000 0.276 325 N C 0.585 175.400 175.510 -1.158 0.000 1.533 325 N CA -0.573 52.080 53.050 -0.662 0.000 0.878 325 N CB 0.373 38.694 38.487 -0.276 0.000 1.566 325 N HN 0.543 nan 8.380 nan 0.000 0.546 326 H N -1.968 116.535 119.070 -0.944 0.000 2.563 326 H HA 0.221 4.404 4.556 -0.621 0.000 0.272 326 H C -0.771 174.314 175.328 -0.405 0.000 1.005 326 H CA 0.572 56.197 56.048 -0.705 0.000 1.171 326 H CB -0.299 29.194 29.762 -0.448 0.000 1.351 326 H HN 0.521 nan 8.280 nan 0.000 0.602 327 D N 0.193 120.151 120.400 -0.737 0.000 2.440 327 D HA 0.172 4.530 4.640 -0.469 0.000 0.216 327 D C -0.181 175.966 176.300 -0.256 0.000 1.150 327 D CA -0.042 53.661 54.000 -0.494 0.000 0.832 327 D CB 0.539 41.020 40.800 -0.530 0.000 0.992 327 D HN 0.305 nan 8.370 nan 0.000 0.502 328 N N 0.514 119.070 118.700 -0.240 0.000 2.610 328 N HA 0.263 4.722 4.740 -0.469 0.000 0.264 328 N C -2.755 172.691 175.510 -0.108 0.000 1.348 328 N CA -1.093 51.876 53.050 -0.135 0.000 0.819 328 N CB 3.012 41.454 38.487 -0.075 0.000 1.521 328 N HN -0.198 nan 8.380 nan 0.000 0.497 329 P HA 0.060 nan 4.420 nan 0.000 0.271 329 P C -0.374 176.948 177.300 0.037 0.000 1.233 329 P CA -0.182 62.895 63.100 -0.038 0.000 0.789 329 P CB 0.826 32.447 31.700 -0.132 0.000 0.951 330 R N 0.715 121.275 120.500 0.101 0.000 2.537 330 R HA 0.138 4.197 4.340 -0.469 0.000 0.280 330 R C 1.679 178.111 176.300 0.220 0.000 1.058 330 R CA 0.239 56.437 56.100 0.162 0.000 1.057 330 R CB -0.103 30.286 30.300 0.149 0.000 0.973 330 R HN 0.564 nan 8.270 nan 0.000 0.438 331 A N 3.732 126.729 122.820 0.294 0.000 1.903 331 A HA -0.190 3.849 4.320 -0.469 0.000 0.219 331 A C 2.093 179.872 177.584 0.326 0.000 1.191 331 A CA 2.057 54.337 52.037 0.405 0.000 0.638 331 A CB -0.555 18.709 19.000 0.439 0.000 0.823 331 A HN 0.541 nan 8.150 nan 0.000 0.451 332 V N -0.275 119.768 119.914 0.215 0.000 2.343 332 V HA -0.193 3.646 4.120 -0.469 0.000 0.247 332 V C 2.630 178.785 176.094 0.102 0.000 1.051 332 V CA 2.780 65.149 62.300 0.114 0.000 1.036 332 V CB -0.437 31.417 31.823 0.050 0.000 0.654 332 V HN 0.584 nan 8.190 nan 0.000 0.451 333 S N -1.486 114.287 115.700 0.121 0.000 2.383 333 S HA -0.210 3.979 4.470 -0.469 0.000 0.227 333 S C 1.799 176.491 174.600 0.153 0.000 1.026 333 S CA 1.659 59.927 58.200 0.112 0.000 0.981 333 S CB -0.472 62.789 63.200 0.101 0.000 0.818 333 S HN 0.875 nan 8.310 nan 0.000 0.472 334 H N -0.988 118.090 119.070 0.012 0.000 2.343 334 H HA 0.044 4.313 4.556 -0.479 0.000 0.303 334 H C 1.096 176.357 175.328 -0.113 0.000 1.068 334 H CA 1.268 57.234 56.048 -0.137 0.000 1.359 334 H CB 0.079 29.634 29.762 -0.345 0.000 1.402 334 H HN 0.404 nan 8.280 nan 0.000 0.515 335 F N -0.248 119.773 119.950 0.118 0.000 2.717 335 F HA 0.276 4.510 4.527 -0.489 0.000 0.297 335 F C 1.532 177.430 175.800 0.163 0.000 1.113 335 F CA 0.388 58.438 58.000 0.084 0.000 1.319 335 F CB 0.619 39.662 39.000 0.071 0.000 1.097 335 F HN 0.126 nan 8.300 nan 0.000 0.595 336 G N -1.244 107.694 108.800 0.230 0.000 3.099 336 G HA2 0.294 3.972 3.960 -0.469 0.000 0.151 336 G HA3 0.294 3.972 3.960 -0.469 0.000 0.151 336 G C -1.431 173.460 174.900 -0.016 0.000 1.265 336 G CA -0.118 44.947 45.100 -0.058 0.000 0.981 336 G HN -0.053 nan 8.290 nan 0.000 0.601 337 D N -0.057 120.200 120.400 -0.238 0.000 2.473 337 D HA 0.209 4.568 4.640 -0.469 0.000 0.253 337 D C -0.412 175.875 176.300 -0.022 0.000 1.233 337 D CA -0.494 53.491 54.000 -0.026 0.000 0.908 337 D CB 1.527 42.354 40.800 0.045 0.000 1.170 337 D HN 0.280 nan 8.370 nan 0.000 0.558 338 D N 2.506 122.925 120.400 0.031 0.000 2.328 338 D HA -0.003 4.355 4.640 -0.469 0.000 0.226 338 D C 0.317 176.638 176.300 0.034 0.000 1.066 338 D CA -0.191 53.821 54.000 0.019 0.000 0.861 338 D CB -0.027 40.787 40.800 0.022 0.000 0.912 338 D HN 0.171 nan 8.370 nan 0.000 0.521 339 R N 0.851 121.405 120.500 0.090 0.000 2.679 339 R HA 0.110 4.168 4.340 -0.469 0.000 0.268 339 R C -1.447 174.859 176.300 0.012 0.000 1.044 339 R CA -1.046 55.101 56.100 0.078 0.000 1.105 339 R CB 0.174 30.579 30.300 0.175 0.000 0.989 339 R HN -0.017 nan 8.270 nan 0.000 0.447 340 P HA -0.290 nan 4.420 nan 0.000 0.218 340 P C 0.990 178.191 177.300 -0.164 0.000 1.154 340 P CA 1.452 64.496 63.100 -0.092 0.000 0.872 340 P CB 0.109 31.754 31.700 -0.091 0.000 0.790 341 Q N -2.088 117.547 119.800 -0.275 0.000 2.435 341 Q HA -0.106 3.952 4.340 -0.469 0.000 0.207 341 Q C 1.192 176.755 176.000 -0.728 0.000 0.956 341 Q CA 1.212 56.698 55.803 -0.529 0.000 0.917 341 Q CB -0.853 27.467 28.738 -0.696 0.000 0.997 341 Q HN 0.435 nan 8.270 nan 0.000 0.497 342 W N 0.468 121.728 121.300 -0.067 0.000 2.871 342 W HA 0.384 4.761 4.660 -0.471 0.000 0.340 342 W C 2.231 178.599 176.519 -0.253 0.000 1.058 342 W CA -0.726 56.537 57.345 -0.137 0.000 1.633 342 W CB 0.610 30.002 29.460 -0.113 0.000 1.067 342 W HN 0.025 nan 8.180 nan 0.000 0.554 343 R N 1.664 122.155 120.500 -0.014 0.000 2.094 343 R HA -0.205 3.854 4.340 -0.469 0.000 0.239 343 R C 1.535 177.775 176.300 -0.100 0.000 1.137 343 R CA 2.365 58.423 56.100 -0.070 0.000 0.943 343 R CB -0.201 30.069 30.300 -0.050 0.000 0.850 343 R HN 0.208 nan 8.270 nan 0.000 0.433 344 E N -0.374 119.780 120.200 -0.077 0.000 2.072 344 E HA -0.164 3.905 4.350 -0.469 0.000 0.191 344 E C 1.958 178.494 176.600 -0.107 0.000 0.985 344 E CA 1.124 57.483 56.400 -0.068 0.000 0.801 344 E CB -0.105 29.564 29.700 -0.051 0.000 0.750 344 E HN 0.495 nan 8.360 nan 0.000 0.452 345 A N 1.283 124.047 122.820 -0.093 0.000 1.902 345 A HA -0.202 3.836 4.320 -0.469 0.000 0.217 345 A C 2.337 179.780 177.584 -0.236 0.000 1.181 345 A CA 1.977 53.965 52.037 -0.082 0.000 0.623 345 A CB -0.590 18.482 19.000 0.120 0.000 0.818 345 A HN 0.335 nan 8.150 nan 0.000 0.443 346 S N -0.028 115.353 115.700 -0.533 0.000 2.387 346 S HA 0.152 4.341 4.470 -0.469 0.000 0.226 346 S C 2.104 176.428 174.600 -0.459 0.000 1.026 346 S CA 1.097 58.701 58.200 -0.994 0.000 0.972 346 S CB -0.608 61.472 63.200 -1.867 0.000 0.814 346 S HN 0.841 nan 8.310 nan 0.000 0.477 347 A N 2.611 125.286 122.820 -0.242 0.000 1.902 347 A HA -0.082 3.956 4.320 -0.469 0.000 0.217 347 A C 2.248 179.836 177.584 0.007 0.000 1.181 347 A CA 1.634 53.651 52.037 -0.034 0.000 0.623 347 A CB -0.610 18.423 19.000 0.055 0.000 0.818 347 A HN 0.595 nan 8.150 nan 0.000 0.443 348 K N -0.301 120.039 120.400 -0.101 0.000 2.057 348 K HA -0.029 4.009 4.320 -0.469 0.000 0.207 348 K C 2.308 178.835 176.600 -0.122 0.000 1.049 348 K CA 1.056 57.220 56.287 -0.205 0.000 0.931 348 K CB -0.335 31.742 32.500 -0.704 0.000 0.714 348 K HN 0.437 nan 8.250 nan 0.000 0.440 349 A N 1.577 124.323 122.820 -0.123 0.000 1.902 349 A HA -0.136 3.903 4.320 -0.469 0.000 0.217 349 A C 2.117 179.709 177.584 0.013 0.000 1.181 349 A CA 1.295 53.318 52.037 -0.023 0.000 0.623 349 A CB -0.657 18.385 19.000 0.071 0.000 0.818 349 A HN 0.162 nan 8.150 nan 0.000 0.443 350 L N -0.937 120.281 121.223 -0.009 0.000 2.141 350 L HA -0.146 3.913 4.340 -0.469 0.000 0.209 350 L C 3.038 179.977 176.870 0.115 0.000 1.094 350 L CA 0.799 55.697 54.840 0.096 0.000 0.763 350 L CB -0.579 41.559 42.059 0.132 0.000 0.908 350 L HN 0.444 nan 8.230 nan 0.000 0.437 351 A N -0.016 122.788 122.820 -0.026 0.000 1.877 351 A HA -0.195 3.844 4.320 -0.469 0.000 0.216 351 A C 2.385 179.900 177.584 -0.115 0.000 1.186 351 A CA 2.309 54.135 52.037 -0.351 0.000 0.620 351 A CB -0.934 17.501 19.000 -0.941 0.000 0.822 351 A HN 0.349 nan 8.150 nan 0.000 0.443 352 T N -0.163 114.421 114.554 0.050 0.000 2.665 352 T HA -0.159 3.910 4.350 -0.469 0.000 0.268 352 T C 1.880 176.620 174.700 0.068 0.000 1.035 352 T CA 1.728 63.863 62.100 0.059 0.000 1.151 352 T CB -0.520 68.425 68.868 0.129 0.000 0.862 352 T HN 0.160 nan 8.240 nan 0.000 0.438 353 V N 1.493 121.501 119.914 0.158 0.000 2.261 353 V HA -0.206 3.632 4.120 -0.469 0.000 0.246 353 V C 2.803 178.966 176.094 0.116 0.000 1.047 353 V CA 2.199 64.644 62.300 0.241 0.000 1.015 353 V CB -1.266 30.819 31.823 0.437 0.000 0.642 353 V HN 0.537 nan 8.190 nan 0.000 0.446 354 T N 0.599 115.278 114.554 0.209 0.000 2.665 354 T HA -0.185 3.883 4.350 -0.469 0.000 0.268 354 T C 1.656 176.437 174.700 0.135 0.000 1.035 354 T CA 1.638 63.919 62.100 0.302 0.000 1.151 354 T CB -0.344 68.759 68.868 0.392 0.000 0.862 354 T HN 0.313 nan 8.240 nan 0.000 0.438 355 L N 1.451 122.709 121.223 0.059 0.000 2.599 355 L HA 0.111 4.170 4.340 -0.469 0.000 0.230 355 L C 1.870 178.726 176.870 -0.024 0.000 1.141 355 L CA 0.704 55.551 54.840 0.013 0.000 0.877 355 L CB -0.373 41.654 42.059 -0.055 0.000 1.009 355 L HN 0.407 nan 8.230 nan 0.000 0.447 356 T N -5.425 109.118 114.554 -0.018 0.000 3.145 356 T HA 0.203 4.271 4.350 -0.469 0.000 0.281 356 T C 0.658 175.377 174.700 0.031 0.000 1.003 356 T CA -0.493 61.619 62.100 0.019 0.000 0.901 356 T CB 0.324 69.218 68.868 0.043 0.000 1.112 356 T HN -0.059 nan 8.240 nan 0.000 0.535 357 Q N 1.905 121.595 119.800 -0.183 0.000 2.260 357 Q HA 0.354 4.412 4.340 -0.469 0.000 0.242 357 Q C -0.137 175.710 176.000 -0.255 0.000 0.932 357 Q CA -0.419 55.118 55.803 -0.444 0.000 0.891 357 Q CB 1.702 29.768 28.738 -1.121 0.000 1.222 357 Q HN 0.428 nan 8.270 nan 0.000 0.453 358 R N 0.180 120.484 120.500 -0.327 0.000 2.248 358 R HA 0.448 4.506 4.340 -0.469 0.000 0.328 358 R C -0.102 175.948 176.300 -0.416 0.000 1.067 358 R CA 0.656 56.624 56.100 -0.220 0.000 0.924 358 R CB -0.149 30.030 30.300 -0.202 0.000 1.013 358 R HN 0.810 nan 8.270 nan 0.000 0.454 359 G N 1.549 110.153 108.800 -0.327 0.000 2.346 359 G HA2 -0.090 3.589 3.960 -0.469 0.000 0.294 359 G HA3 -0.090 3.589 3.960 -0.469 0.000 0.294 359 G C -1.312 173.720 174.900 0.221 0.000 1.294 359 G CA -0.918 43.830 45.100 -0.588 0.000 0.962 359 G HN 0.425 nan 8.290 nan 0.000 0.508 360 T N 3.621 118.393 114.554 0.364 0.000 2.733 360 T HA 0.635 4.704 4.350 -0.469 0.000 0.294 360 T C -2.367 172.618 174.700 0.476 0.000 0.956 360 T CA -0.701 61.710 62.100 0.519 0.000 0.987 360 T CB 1.796 71.029 68.868 0.608 0.000 0.920 360 T HN 0.502 nan 8.240 nan 0.000 0.470 361 P HA 0.398 nan 4.420 nan 0.000 0.279 361 P C -1.124 176.469 177.300 0.489 0.000 1.239 361 P CA -0.562 62.839 63.100 0.501 0.000 0.789 361 P CB 0.522 32.450 31.700 0.380 0.000 0.933 362 F N 2.476 122.693 119.950 0.445 0.000 2.449 362 F HA 0.443 4.737 4.527 -0.389 0.000 0.342 362 F C 0.562 176.622 175.800 0.433 0.000 1.127 362 F CA -0.696 57.592 58.000 0.480 0.000 0.975 362 F CB 1.199 40.501 39.000 0.503 0.000 1.146 362 F HN 0.105 nan 8.300 nan 0.000 0.444 363 I N 4.516 125.352 120.570 0.443 0.000 2.331 363 I HA 0.191 4.080 4.170 -0.469 0.000 0.292 363 I C -0.516 175.639 176.117 0.063 0.000 0.998 363 I CA -0.731 60.749 61.300 0.300 0.000 1.267 363 I CB 0.953 39.101 38.000 0.246 0.000 1.386 363 I HN 0.391 nan 8.210 nan 0.000 0.476 364 F N 6.702 126.659 119.950 0.012 0.000 2.427 364 F HA 0.226 4.500 4.527 -0.422 0.000 0.352 364 F C 0.668 176.325 175.800 -0.239 0.000 1.100 364 F CA -0.747 57.195 58.000 -0.097 0.000 1.191 364 F CB 0.734 39.772 39.000 0.063 0.000 1.128 364 F HN 0.512 nan 8.300 nan 0.000 0.533 365 Q N 4.514 123.567 119.800 -1.244 0.000 2.398 365 Q HA 0.267 4.326 4.340 -0.469 0.000 0.329 365 Q C 0.825 176.695 176.000 -0.217 0.000 1.079 365 Q CA 0.649 56.093 55.803 -0.600 0.000 1.041 365 Q CB -0.030 28.590 28.738 -0.197 0.000 1.084 365 Q HN 1.200 nan 8.270 nan 0.000 0.386 366 G N 2.957 111.858 108.800 0.169 0.000 2.234 366 G HA2 -0.261 3.418 3.960 -0.469 0.000 0.235 366 G HA3 -0.261 3.418 3.960 -0.469 0.000 0.235 366 G C 0.383 175.247 174.900 -0.060 0.000 0.997 366 G CA 0.203 45.240 45.100 -0.104 0.000 0.623 366 G HN 0.698 nan 8.290 nan 0.000 0.514 367 D N 1.161 121.559 120.400 -0.003 0.000 2.224 367 D HA -0.007 4.351 4.640 -0.469 0.000 0.205 367 D C 2.419 178.618 176.300 -0.169 0.000 0.965 367 D CA 1.210 55.231 54.000 0.035 0.000 0.852 367 D CB -0.163 40.746 40.800 0.182 0.000 0.947 367 D HN 0.720 nan 8.370 nan 0.000 0.494 368 E N 0.958 120.925 120.200 -0.389 0.000 2.472 368 E HA -0.137 3.932 4.350 -0.469 0.000 0.200 368 E C 1.683 178.225 176.600 -0.098 0.000 1.046 368 E CA 0.453 56.416 56.400 -0.728 0.000 0.871 368 E CB -0.318 29.156 29.700 -0.377 0.000 0.806 368 E HN 0.349 nan 8.360 nan 0.000 0.533 369 L N -0.450 120.757 121.223 -0.026 0.000 2.590 369 L HA 0.274 4.333 4.340 -0.469 0.000 0.227 369 L C 1.225 178.103 176.870 0.014 0.000 1.099 369 L CA 0.334 55.178 54.840 0.007 0.000 0.872 369 L CB 0.130 42.090 42.059 -0.164 0.000 1.088 369 L HN 0.318 nan 8.230 nan 0.000 0.479 370 G N 1.094 109.914 108.800 0.033 0.000 2.171 370 G HA2 -0.268 3.411 3.960 -0.469 0.000 0.238 370 G HA3 -0.268 3.411 3.960 -0.469 0.000 0.238 370 G C 0.187 175.089 174.900 0.003 0.000 1.039 370 G CA -0.188 44.942 45.100 0.049 0.000 0.759 370 G HN 0.169 nan 8.290 nan 0.000 0.501 371 M N 1.009 120.595 119.600 -0.023 0.000 2.248 371 M HA 0.402 4.601 4.480 -0.469 0.000 0.337 371 M C 1.322 177.635 176.300 0.022 0.000 1.121 371 M CA 1.201 56.479 55.300 -0.037 0.000 1.155 371 M CB 0.559 33.111 32.600 -0.080 0.000 1.514 371 M HN 0.565 nan 8.290 nan 0.000 0.452 372 T N -0.913 113.647 114.554 0.010 0.000 2.905 372 T HA 0.456 4.524 4.350 -0.469 0.000 0.283 372 T C 0.083 174.809 174.700 0.044 0.000 1.031 372 T CA -1.195 60.923 62.100 0.030 0.000 1.002 372 T CB 0.887 69.755 68.868 -0.001 0.000 1.200 372 T HN 0.534 nan 8.240 nan 0.000 0.560 373 N N 0.154 118.889 118.700 0.057 0.000 2.307 373 N HA 0.168 4.627 4.740 -0.469 0.000 0.230 373 N C -1.083 174.431 175.510 0.006 0.000 1.297 373 N CA -0.100 53.001 53.050 0.085 0.000 0.884 373 N CB -0.163 38.389 38.487 0.108 0.000 1.115 373 N HN 0.712 nan 8.380 nan 0.000 0.436 374 Y N 1.701 121.891 120.300 -0.183 0.000 2.342 374 Y HA 0.357 4.625 4.550 -0.470 0.000 0.334 374 Y C -1.949 173.617 175.900 -0.558 0.000 1.067 374 Y CA -2.171 55.646 58.100 -0.472 0.000 1.128 374 Y CB 1.395 39.354 38.460 -0.835 0.000 1.200 374 Y HN 0.434 nan 8.280 nan 0.000 0.464 375 P HA 0.071 nan 4.420 nan 0.000 0.237 375 P C -1.053 175.896 177.300 -0.585 0.000 1.788 375 P CA 0.163 62.844 63.100 -0.700 0.000 1.061 375 P CB -0.905 30.464 31.700 -0.552 0.000 1.967 376 F N 2.272 122.173 119.950 -0.081 0.000 2.608 376 F HA 0.032 4.274 4.527 -0.474 0.000 0.380 376 F C 1.823 177.610 175.800 -0.022 0.000 1.083 376 F CA 0.594 58.568 58.000 -0.042 0.000 1.266 376 F CB 0.436 39.277 39.000 -0.265 0.000 1.076 376 F HN 0.069 nan 8.300 nan 0.000 0.574 377 K N 0.461 120.954 120.400 0.154 0.000 2.391 377 K HA 0.145 4.184 4.320 -0.469 0.000 0.197 377 K C 0.448 177.131 176.600 0.139 0.000 1.087 377 K CA 0.528 56.882 56.287 0.112 0.000 1.012 377 K CB 0.463 32.993 32.500 0.050 0.000 0.925 377 K HN 0.761 nan 8.250 nan 0.000 0.547 378 T N -3.337 111.316 114.554 0.165 0.000 2.816 378 T HA 0.419 4.488 4.350 -0.469 0.000 0.299 378 T C 0.949 175.803 174.700 0.256 0.000 1.230 378 T CA -0.788 61.416 62.100 0.173 0.000 1.007 378 T CB 1.032 69.968 68.868 0.112 0.000 1.289 378 T HN -0.129 nan 8.240 nan 0.000 0.508 379 L N 0.283 121.662 121.223 0.260 0.000 2.275 379 L HA -0.059 3.999 4.340 -0.469 0.000 0.215 379 L C 2.430 179.474 176.870 0.289 0.000 1.119 379 L CA 1.047 56.094 54.840 0.345 0.000 0.790 379 L CB -0.441 41.719 42.059 0.168 0.000 0.919 379 L HN 0.671 nan 8.230 nan 0.000 0.443 380 Q N -0.494 119.395 119.800 0.148 0.000 2.436 380 Q HA -0.128 3.931 4.340 -0.469 0.000 0.209 380 Q C 1.340 177.384 176.000 0.073 0.000 0.965 380 Q CA 0.785 56.638 55.803 0.084 0.000 0.910 380 Q CB -0.170 28.594 28.738 0.042 0.000 0.980 380 Q HN 0.320 nan 8.270 nan 0.000 0.491 381 D N -0.866 119.572 120.400 0.063 0.000 2.363 381 D HA -0.025 4.333 4.640 -0.469 0.000 0.220 381 D C -0.571 175.644 176.300 -0.141 0.000 0.994 381 D CA 0.382 54.364 54.000 -0.030 0.000 0.890 381 D CB 0.093 40.916 40.800 0.039 0.000 0.906 381 D HN 0.156 nan 8.370 nan 0.000 0.530 382 F N -0.035 119.931 119.950 0.027 0.000 2.421 382 F HA 0.182 4.425 4.527 -0.474 0.000 0.337 382 F C 1.494 177.273 175.800 -0.036 0.000 1.105 382 F CA -0.893 57.062 58.000 -0.075 0.000 1.049 382 F CB 1.665 40.535 39.000 -0.216 0.000 1.139 382 F HN -0.289 nan 8.300 nan 0.000 0.479 383 D N 0.261 120.763 120.400 0.169 0.000 2.324 383 D HA -0.092 4.267 4.640 -0.469 0.000 0.212 383 D C 0.237 176.623 176.300 0.144 0.000 0.984 383 D CA 0.135 54.241 54.000 0.176 0.000 0.885 383 D CB 0.084 41.081 40.800 0.328 0.000 0.996 383 D HN 0.410 nan 8.370 nan 0.000 0.505 384 D N 0.758 121.234 120.400 0.127 0.000 2.531 384 D HA -0.114 4.245 4.640 -0.469 0.000 0.239 384 D C 1.420 177.637 176.300 -0.138 0.000 1.144 384 D CA 0.109 54.112 54.000 0.005 0.000 0.869 384 D CB 0.461 41.248 40.800 -0.022 0.000 1.160 384 D HN 0.317 nan 8.370 nan 0.000 0.484 385 I N 3.164 123.598 120.570 -0.227 0.000 2.335 385 I HA -0.231 3.658 4.170 -0.469 0.000 0.251 385 I C 1.889 177.707 176.117 -0.499 0.000 1.129 385 I CA 1.260 62.359 61.300 -0.334 0.000 1.402 385 I CB 0.061 37.817 38.000 -0.406 0.000 1.069 385 I HN 0.577 nan 8.210 nan 0.000 0.424 386 E N 0.124 119.928 120.200 -0.660 0.000 2.110 386 E HA -0.191 3.878 4.350 -0.469 0.000 0.193 386 E C 2.155 178.287 176.600 -0.778 0.000 0.988 386 E CA 1.540 57.533 56.400 -0.678 0.000 0.804 386 E CB 0.121 29.521 29.700 -0.498 0.000 0.745 386 E HN 0.447 nan 8.360 nan 0.000 0.458 387 V N 1.294 120.894 119.914 -0.525 0.000 2.427 387 V HA -0.217 3.621 4.120 -0.469 0.000 0.248 387 V C 2.157 178.111 176.094 -0.234 0.000 1.051 387 V CA 1.773 63.828 62.300 -0.409 0.000 1.048 387 V CB -0.355 31.216 31.823 -0.420 0.000 0.666 387 V HN 0.209 nan 8.190 nan 0.000 0.456 388 K N 0.392 120.676 120.400 -0.194 0.000 2.148 388 K HA -0.073 3.965 4.320 -0.469 0.000 0.204 388 K C 2.238 178.839 176.600 0.002 0.000 1.050 388 K CA 1.306 57.546 56.287 -0.079 0.000 0.942 388 K CB -0.515 31.929 32.500 -0.092 0.000 0.724 388 K HN 0.555 nan 8.250 nan 0.000 0.446 389 G N 0.854 109.595 108.800 -0.098 0.000 2.402 389 G HA2 -0.203 3.475 3.960 -0.469 0.000 0.216 389 G HA3 -0.203 3.475 3.960 -0.469 0.000 0.216 389 G C 1.163 176.132 174.900 0.114 0.000 1.162 389 G CA 0.413 45.515 45.100 0.004 0.000 0.777 389 G HN 0.101 nan 8.290 nan 0.000 0.539 390 F N 0.099 120.086 119.950 0.062 0.000 2.171 390 F HA 0.110 4.352 4.527 -0.475 0.000 0.300 390 F C 2.186 177.973 175.800 -0.022 0.000 1.090 390 F CA -0.146 57.844 58.000 -0.016 0.000 1.293 390 F CB -1.063 37.656 39.000 -0.469 0.000 1.013 390 F HN 0.168 nan 8.300 nan 0.000 0.486 391 F N 1.095 121.061 119.950 0.026 0.000 2.113 391 F HA -0.222 4.022 4.527 -0.471 0.000 0.297 391 F C 2.694 178.508 175.800 0.024 0.000 1.103 391 F CA 2.026 60.014 58.000 -0.019 0.000 1.248 391 F CB -0.726 38.242 39.000 -0.053 0.000 0.999 391 F HN 0.053 nan 8.300 nan 0.000 0.475 392 Q N -0.154 119.805 119.800 0.265 0.000 2.124 392 Q HA -0.219 3.839 4.340 -0.469 0.000 0.202 392 Q C 1.387 177.404 176.000 0.028 0.000 0.977 392 Q CA 2.103 57.999 55.803 0.156 0.000 0.850 392 Q CB -0.233 28.589 28.738 0.139 0.000 0.901 392 Q HN 0.365 nan 8.270 nan 0.000 0.429 393 D N -1.222 119.197 120.400 0.031 0.000 2.271 393 D HA -0.040 4.319 4.640 -0.469 0.000 0.206 393 D C 0.739 176.791 176.300 -0.414 0.000 0.967 393 D CA 0.877 54.772 54.000 -0.175 0.000 0.867 393 D CB 0.205 40.883 40.800 -0.204 0.000 0.960 393 D HN 0.405 nan 8.370 nan 0.000 0.509 394 Y N -0.899 119.383 120.300 -0.030 0.000 2.512 394 Y HA 0.140 4.408 4.550 -0.469 0.000 0.268 394 Y C 2.065 177.869 175.900 -0.159 0.000 1.102 394 Y CA -0.016 58.064 58.100 -0.034 0.000 1.261 394 Y CB 0.467 38.950 38.460 0.038 0.000 1.250 394 Y HN -0.222 nan 8.280 nan 0.000 0.506 395 V N -0.282 119.492 119.914 -0.234 0.000 2.492 395 V HA -0.094 3.744 4.120 -0.469 0.000 0.241 395 V C 1.719 177.589 176.094 -0.372 0.000 1.041 395 V CA 1.416 63.451 62.300 -0.443 0.000 1.057 395 V CB -0.144 31.055 31.823 -1.040 0.000 0.711 395 V HN 0.241 nan 8.190 nan 0.000 0.468 396 E N 0.748 120.728 120.200 -0.366 0.000 2.204 396 E HA -0.177 3.891 4.350 -0.469 0.000 0.195 396 E C 2.054 178.606 176.600 -0.080 0.000 0.990 396 E CA 1.737 58.050 56.400 -0.145 0.000 0.821 396 E CB -0.099 29.587 29.700 -0.023 0.000 0.750 396 E HN 0.779 nan 8.360 nan 0.000 0.477 397 T N -3.422 111.078 114.554 -0.090 0.000 3.129 397 T HA 0.214 4.283 4.350 -0.469 0.000 0.251 397 T C 1.491 176.169 174.700 -0.037 0.000 1.117 397 T CA 0.351 62.415 62.100 -0.060 0.000 1.034 397 T CB 0.542 69.359 68.868 -0.085 0.000 0.968 397 T HN 0.240 nan 8.240 nan 0.000 0.526 398 G N 1.819 110.594 108.800 -0.041 0.000 2.162 398 G HA2 -0.318 3.360 3.960 -0.469 0.000 0.260 398 G HA3 -0.318 3.360 3.960 -0.469 0.000 0.260 398 G C 0.831 175.746 174.900 0.025 0.000 0.976 398 G CA 0.511 45.603 45.100 -0.013 0.000 0.655 398 G HN 0.562 nan 8.290 nan 0.000 0.533 399 K N -0.067 120.368 120.400 0.058 0.000 2.217 399 K HA 0.431 4.469 4.320 -0.469 0.000 0.202 399 K C 1.164 177.876 176.600 0.185 0.000 1.051 399 K CA 1.216 57.588 56.287 0.142 0.000 0.952 399 K CB 0.148 32.795 32.500 0.247 0.000 0.736 399 K HN 0.905 nan 8.250 nan 0.000 0.453 400 A N 0.702 123.615 122.820 0.155 0.000 2.594 400 A HA 0.380 4.419 4.320 -0.469 0.000 0.295 400 A C -0.450 177.158 177.584 0.039 0.000 1.071 400 A CA -0.864 51.267 52.037 0.157 0.000 0.685 400 A CB 1.146 20.331 19.000 0.307 0.000 1.285 400 A HN 0.118 nan 8.150 nan 0.000 0.405 401 T N -0.990 113.589 114.554 0.042 0.000 2.874 401 T HA 0.569 4.638 4.350 -0.469 0.000 0.281 401 T C 1.358 176.045 174.700 -0.021 0.000 0.994 401 T CA 0.227 62.329 62.100 0.004 0.000 1.015 401 T CB 1.328 70.216 68.868 0.034 0.000 1.028 401 T HN 1.749 nan 8.240 nan 0.000 0.523 402 A N 0.691 123.505 122.820 -0.009 0.000 1.933 402 A HA 0.096 4.135 4.320 -0.469 0.000 0.218 402 A C 2.592 180.208 177.584 0.053 0.000 1.175 402 A CA 2.024 54.085 52.037 0.040 0.000 0.628 402 A CB -1.781 17.321 19.000 0.170 0.000 0.814 402 A HN 1.167 nan 8.150 nan 0.000 0.444 403 E N 0.218 120.455 120.200 0.062 0.000 2.110 403 E HA -0.229 3.840 4.350 -0.469 0.000 0.193 403 E C 1.749 178.390 176.600 0.069 0.000 0.988 403 E CA 1.525 57.967 56.400 0.071 0.000 0.804 403 E CB -0.740 29.000 29.700 0.067 0.000 0.745 403 E HN 0.854 nan 8.360 nan 0.000 0.458 404 E N -0.663 119.579 120.200 0.071 0.000 2.106 404 E HA -0.066 4.003 4.350 -0.469 0.000 0.192 404 E C 2.201 178.868 176.600 0.112 0.000 0.984 404 E CA 1.056 57.526 56.400 0.117 0.000 0.806 404 E CB -0.100 29.701 29.700 0.169 0.000 0.750 404 E HN 0.447 nan 8.360 nan 0.000 0.458 405 L N 0.967 122.164 121.223 -0.043 0.000 2.056 405 L HA -0.125 3.934 4.340 -0.469 0.000 0.207 405 L C 2.144 178.923 176.870 -0.151 0.000 1.078 405 L CA 1.259 55.919 54.840 -0.300 0.000 0.749 405 L CB -0.442 41.330 42.059 -0.478 0.000 0.901 405 L HN 0.127 nan 8.230 nan 0.000 0.433 406 L N -0.672 120.533 121.223 -0.030 0.000 1.970 406 L HA -0.200 3.859 4.340 -0.469 0.000 0.212 406 L C 2.347 179.280 176.870 0.104 0.000 1.071 406 L CA 2.652 57.532 54.840 0.067 0.000 0.751 406 L CB -1.304 40.846 42.059 0.152 0.000 0.889 406 L HN 0.357 nan 8.230 nan 0.000 0.432 407 T N 0.557 115.170 114.554 0.099 0.000 2.620 407 T HA -0.235 3.834 4.350 -0.469 0.000 0.267 407 T C 1.745 176.494 174.700 0.081 0.000 1.044 407 T CA 2.113 64.272 62.100 0.098 0.000 1.161 407 T CB -0.457 68.462 68.868 0.085 0.000 0.862 407 T HN 0.492 nan 8.240 nan 0.000 0.438 408 N N 0.204 118.938 118.700 0.057 0.000 2.207 408 N HA -0.004 4.455 4.740 -0.469 0.000 0.182 408 N C 1.946 177.457 175.510 0.001 0.000 1.020 408 N CA 0.660 53.712 53.050 0.004 0.000 0.858 408 N CB -0.357 38.059 38.487 -0.117 0.000 0.991 408 N HN 0.157 nan 8.380 nan 0.000 0.427 409 V N 1.885 121.783 119.914 -0.026 0.000 2.970 409 V HA -0.037 3.801 4.120 -0.469 0.000 0.260 409 V C 2.215 178.295 176.094 -0.023 0.000 1.100 409 V CA 1.190 63.427 62.300 -0.104 0.000 1.122 409 V CB -0.584 31.042 31.823 -0.327 0.000 0.721 409 V HN 0.226 nan 8.190 nan 0.000 0.483 410 A N -0.212 122.691 122.820 0.138 0.000 2.019 410 A HA -0.110 3.929 4.320 -0.469 0.000 0.219 410 A C 1.985 179.744 177.584 0.292 0.000 1.164 410 A CA 1.872 54.130 52.037 0.368 0.000 0.644 410 A CB -0.369 18.877 19.000 0.410 0.000 0.805 410 A HN 0.598 nan 8.150 nan 0.000 0.449 411 L N -0.881 120.431 121.223 0.149 0.000 2.375 411 L HA 0.015 4.074 4.340 -0.469 0.000 0.215 411 L C 2.346 179.233 176.870 0.028 0.000 1.108 411 L CA 1.368 56.262 54.840 0.091 0.000 0.830 411 L CB -0.173 41.912 42.059 0.043 0.000 0.959 411 L HN 0.544 nan 8.230 nan 0.000 0.457 412 T N -5.672 108.895 114.554 0.020 0.000 2.985 412 T HA 0.096 4.165 4.350 -0.469 0.000 0.254 412 T C 0.965 175.681 174.700 0.027 0.000 1.021 412 T CA -0.132 61.955 62.100 -0.021 0.000 0.957 412 T CB 0.129 68.983 68.868 -0.023 0.000 1.047 412 T HN 0.038 nan 8.240 nan 0.000 0.511 413 S N 1.228 116.967 115.700 0.064 0.000 2.558 413 S HA 0.093 4.281 4.470 -0.469 0.000 0.291 413 S C 1.557 176.201 174.600 0.074 0.000 1.306 413 S CA -0.466 57.773 58.200 0.065 0.000 1.056 413 S CB 0.407 63.641 63.200 0.058 0.000 0.836 413 S HN 0.472 nan 8.310 nan 0.000 0.504 414 R N 2.540 123.059 120.500 0.032 0.000 2.152 414 R HA -0.087 3.971 4.340 -0.469 0.000 0.232 414 R C 1.008 177.333 176.300 0.041 0.000 1.117 414 R CA 1.425 57.512 56.100 -0.021 0.000 0.981 414 R CB -0.299 29.967 30.300 -0.057 0.000 0.870 414 R HN 0.630 nan 8.270 nan 0.000 0.451 415 D N 0.448 120.930 120.400 0.136 0.000 2.310 415 D HA -0.090 4.269 4.640 -0.469 0.000 0.212 415 D C 1.327 177.807 176.300 0.299 0.000 0.965 415 D CA 0.661 54.792 54.000 0.217 0.000 0.879 415 D CB -0.241 40.719 40.800 0.266 0.000 0.921 415 D HN 0.182 nan 8.370 nan 0.000 0.510 416 N N 0.463 119.368 118.700 0.342 0.000 2.289 416 N HA -0.101 4.358 4.740 -0.469 0.000 0.184 416 N C 1.486 177.093 175.510 0.162 0.000 1.016 416 N CA 0.807 54.043 53.050 0.311 0.000 0.872 416 N CB 0.154 38.805 38.487 0.273 0.000 0.973 416 N HN 0.131 nan 8.380 nan 0.000 0.433 417 A N 0.459 123.340 122.820 0.101 0.000 2.195 417 A HA 0.110 4.149 4.320 -0.469 0.000 0.210 417 A C 1.805 179.508 177.584 0.199 0.000 1.165 417 A CA 0.168 52.271 52.037 0.111 0.000 0.806 417 A CB 0.158 19.048 19.000 -0.184 0.000 0.847 417 A HN 0.155 nan 8.150 nan 0.000 0.482 418 R N 0.523 121.081 120.500 0.096 0.000 2.362 418 R HA 0.077 4.136 4.340 -0.469 0.000 0.227 418 R C 0.240 176.581 176.300 0.068 0.000 0.905 418 R CA 0.558 56.744 56.100 0.144 0.000 1.067 418 R CB -0.030 30.408 30.300 0.231 0.000 1.078 418 R HN 0.518 nan 8.270 nan 0.000 0.516 419 T N 0.057 114.565 114.554 -0.077 0.000 2.919 419 T HA 0.203 4.272 4.350 -0.469 0.000 0.302 419 T C -2.386 172.182 174.700 -0.220 0.000 1.031 419 T CA -1.829 60.109 62.100 -0.270 0.000 1.127 419 T CB 1.050 69.758 68.868 -0.266 0.000 0.952 419 T HN -0.183 nan 8.240 nan 0.000 0.540 420 P HA 0.028 nan 4.420 nan 0.000 0.263 420 P C -0.284 176.839 177.300 -0.295 0.000 1.168 420 P CA -0.191 62.526 63.100 -0.639 0.000 0.759 420 P CB 0.060 31.058 31.700 -1.169 0.000 0.782 421 F N 3.402 123.159 119.950 -0.321 0.000 2.607 421 F HA -0.031 4.209 4.527 -0.477 0.000 0.374 421 F C 0.777 176.330 175.800 -0.413 0.000 1.104 421 F CA 0.395 58.186 58.000 -0.348 0.000 1.296 421 F CB 0.328 39.061 39.000 -0.445 0.000 1.085 421 F HN 0.302 nan 8.300 nan 0.000 0.584 422 Q N 6.232 125.553 119.800 -0.798 0.000 2.490 422 Q HA 0.049 4.108 4.340 -0.469 0.000 0.226 422 Q C -0.135 175.598 176.000 -0.444 0.000 1.132 422 Q CA -0.153 55.384 55.803 -0.443 0.000 0.928 422 Q CB 0.419 28.969 28.738 -0.313 0.000 1.299 422 Q HN 0.899 nan 8.270 nan 0.000 0.528 423 W N 1.836 123.177 121.300 0.068 0.000 2.441 423 W HA -0.108 4.271 4.660 -0.467 0.000 0.302 423 W C 0.622 177.146 176.519 0.008 0.000 1.191 423 W CA 0.815 58.205 57.345 0.076 0.000 1.327 423 W CB 0.461 29.942 29.460 0.035 0.000 1.128 423 W HN 0.621 nan 8.180 nan 0.000 0.522 424 D N -2.745 117.799 120.400 0.240 0.000 3.057 424 D HA 0.028 4.387 4.640 -0.469 0.000 0.328 424 D C -0.247 176.175 176.300 0.203 0.000 1.317 424 D CA -0.280 53.820 54.000 0.167 0.000 0.973 424 D CB -0.116 40.767 40.800 0.139 0.000 1.424 424 D HN -0.124 nan 8.370 nan 0.000 0.569 425 D N -0.857 119.650 120.400 0.179 0.000 2.388 425 D HA 0.136 4.494 4.640 -0.469 0.000 0.221 425 D C 0.110 176.575 176.300 0.275 0.000 1.133 425 D CA -0.245 53.912 54.000 0.262 0.000 0.831 425 D CB -0.455 40.406 40.800 0.102 0.000 0.962 425 D HN 0.377 nan 8.370 nan 0.000 0.502 426 S N -0.222 115.586 115.700 0.180 0.000 2.640 426 S HA 0.540 4.729 4.470 -0.469 0.000 0.262 426 S C 0.816 175.482 174.600 0.111 0.000 1.232 426 S CA -0.493 57.780 58.200 0.121 0.000 0.988 426 S CB 0.503 63.739 63.200 0.060 0.000 1.034 426 S HN 0.364 nan 8.310 nan 0.000 0.569 427 A N 0.481 123.332 122.820 0.052 0.000 2.565 427 A HA 0.230 4.268 4.320 -0.469 0.000 0.237 427 A C 0.699 178.216 177.584 -0.111 0.000 1.053 427 A CA 0.345 52.382 52.037 0.000 0.000 0.755 427 A CB -1.577 17.426 19.000 0.005 0.000 0.980 427 A HN 1.019 nan 8.150 nan 0.000 0.506 428 N N 0.386 118.926 118.700 -0.268 0.000 2.716 428 N HA -0.177 4.282 4.740 -0.469 0.000 0.250 428 N C 0.594 175.909 175.510 -0.326 0.000 1.033 428 N CA 1.063 53.919 53.050 -0.323 0.000 0.727 428 N CB -1.183 37.271 38.487 -0.056 0.000 0.950 428 N HN 2.013 nan 8.380 nan 0.000 0.541 429 A N -1.725 120.715 122.820 -0.634 0.000 2.799 429 A HA -0.128 3.910 4.320 -0.469 0.000 0.274 429 A C 1.802 179.444 177.584 0.096 0.000 1.393 429 A CA 1.963 53.859 52.037 -0.234 0.000 0.909 429 A CB -1.988 16.880 19.000 -0.220 0.000 1.012 429 A HN 1.939 nan 8.150 nan 0.000 0.653 430 G N -3.355 105.496 108.800 0.084 0.000 2.159 430 G HA2 -0.292 3.387 3.960 -0.469 0.000 0.256 430 G HA3 -0.292 3.387 3.960 -0.469 0.000 0.256 430 G C 0.643 175.669 174.900 0.210 0.000 0.977 430 G CA 1.152 46.332 45.100 0.133 0.000 0.652 430 G HN 1.946 nan 8.290 nan 0.000 0.531 431 F N 1.185 121.217 119.950 0.135 0.000 2.234 431 F HA 0.432 4.679 4.527 -0.466 0.000 0.296 431 F C 1.114 176.949 175.800 0.059 0.000 1.089 431 F CA 2.088 60.200 58.000 0.187 0.000 1.343 431 F CB 0.368 39.467 39.000 0.165 0.000 1.040 431 F HN 0.335 nan 8.300 nan 0.000 0.498 432 T N -1.599 112.816 114.554 -0.231 0.000 2.821 432 T HA 0.326 4.395 4.350 -0.469 0.000 0.306 432 T C 0.513 175.134 174.700 -0.131 0.000 1.313 432 T CA 0.051 61.950 62.100 -0.335 0.000 1.012 432 T CB 1.342 70.002 68.868 -0.347 0.000 1.298 432 T HN 0.104 nan 8.240 nan 0.000 0.502 433 T N -0.703 113.778 114.554 -0.121 0.000 3.040 433 T HA 0.425 4.494 4.350 -0.469 0.000 0.250 433 T C 1.105 175.779 174.700 -0.044 0.000 1.058 433 T CA 0.498 62.556 62.100 -0.070 0.000 0.988 433 T CB 0.166 68.991 68.868 -0.071 0.000 0.993 433 T HN 0.692 nan 8.240 nan 0.000 0.519 434 G N 0.841 109.615 108.800 -0.043 0.000 2.945 434 G HA2 0.512 4.191 3.960 -0.469 0.000 0.156 434 G HA3 0.512 4.191 3.960 -0.469 0.000 0.156 434 G C -1.024 173.886 174.900 0.017 0.000 1.375 434 G CA -0.963 44.131 45.100 -0.011 0.000 1.039 434 G HN 0.405 nan 8.290 nan 0.000 0.586 435 K N 1.784 122.208 120.400 0.040 0.000 2.293 435 K HA 0.376 4.415 4.320 -0.469 0.000 0.267 435 K C -2.345 174.324 176.600 0.115 0.000 1.010 435 K CA -1.861 54.460 56.287 0.058 0.000 0.875 435 K CB 1.661 34.187 32.500 0.044 0.000 1.106 435 K HN 0.149 nan 8.250 nan 0.000 0.450 436 P HA -0.103 nan 4.420 nan 0.000 0.267 436 P C 0.791 178.190 177.300 0.165 0.000 1.200 436 P CA -0.195 63.068 63.100 0.273 0.000 0.772 436 P CB 0.290 32.117 31.700 0.212 0.000 0.855 437 W N 3.901 125.304 121.300 0.172 0.000 2.421 437 W HA 0.019 4.391 4.660 -0.479 0.000 0.270 437 W C -0.865 175.679 176.519 0.042 0.000 1.233 437 W CA 0.312 57.716 57.345 0.098 0.000 1.226 437 W CB -0.778 28.756 29.460 0.122 0.000 1.121 437 W HN 0.139 nan 8.180 nan 0.000 0.579 438 L N 1.728 122.363 121.223 -0.979 0.000 2.431 438 L HA 0.432 4.490 4.340 -0.469 0.000 0.266 438 L C -0.088 176.382 176.870 -0.668 0.000 0.978 438 L CA -1.323 52.908 54.840 -1.016 0.000 0.822 438 L CB 1.832 42.868 42.059 -1.705 0.000 1.310 438 L HN -0.247 nan 8.230 nan 0.000 0.409 439 K N 2.619 122.705 120.400 -0.524 0.000 2.436 439 K HA 0.262 4.301 4.320 -0.469 0.000 0.275 439 K C -0.640 175.732 176.600 -0.380 0.000 0.999 439 K CA -0.343 55.720 56.287 -0.372 0.000 0.980 439 K CB 0.708 33.055 32.500 -0.254 0.000 0.919 439 K HN 0.427 nan 8.250 nan 0.000 0.484 440 V N 3.299 123.096 119.914 -0.195 0.000 2.715 440 V HA -0.052 3.787 4.120 -0.469 0.000 0.299 440 V C 0.769 176.915 176.094 0.086 0.000 1.054 440 V CA -0.556 61.662 62.300 -0.136 0.000 1.077 440 V CB 0.872 32.570 31.823 -0.208 0.000 0.972 440 V HN 0.743 nan 8.190 nan 0.000 0.484 441 N N 5.469 124.249 118.700 0.133 0.000 2.483 441 N HA 0.080 4.538 4.740 -0.469 0.000 0.264 441 N C -1.745 173.873 175.510 0.180 0.000 1.197 441 N CA -1.320 51.839 53.050 0.182 0.000 0.927 441 N CB 1.676 40.211 38.487 0.080 0.000 1.065 441 N HN 0.307 nan 8.380 nan 0.000 0.461 442 P HA -0.094 nan 4.420 nan 0.000 0.223 442 P C 0.344 177.598 177.300 -0.076 0.000 1.144 442 P CA 0.970 64.107 63.100 0.062 0.000 0.783 442 P CB 0.050 31.715 31.700 -0.057 0.000 0.771 443 N N -0.564 118.094 118.700 -0.070 0.000 2.501 443 N HA -0.166 4.292 4.740 -0.469 0.000 0.195 443 N C 1.231 176.672 175.510 -0.115 0.000 1.213 443 N CA 0.127 53.104 53.050 -0.122 0.000 0.864 443 N CB -1.662 36.765 38.487 -0.099 0.000 0.999 443 N HN 0.333 nan 8.380 nan 0.000 0.454 444 Y N -0.336 119.916 120.300 -0.079 0.000 2.421 444 Y HA -0.027 4.241 4.550 -0.470 0.000 0.292 444 Y C 2.019 177.883 175.900 -0.061 0.000 1.136 444 Y CA 1.032 59.083 58.100 -0.082 0.000 1.255 444 Y CB -1.207 37.214 38.460 -0.066 0.000 0.991 444 Y HN 0.136 nan 8.280 nan 0.000 0.552 445 T N -2.574 111.531 114.554 -0.749 0.000 2.962 445 T HA -0.085 3.984 4.350 -0.469 0.000 0.270 445 T C 1.152 175.715 174.700 -0.229 0.000 1.088 445 T CA 1.588 63.371 62.100 -0.529 0.000 1.127 445 T CB -0.188 68.367 68.868 -0.522 0.000 0.883 445 T HN 0.561 nan 8.240 nan 0.000 0.493 446 E N 0.100 120.193 120.200 -0.179 0.000 2.364 446 E HA 0.393 4.462 4.350 -0.469 0.000 0.203 446 E C 0.223 176.777 176.600 -0.076 0.000 0.888 446 E CA -0.012 56.322 56.400 -0.109 0.000 0.989 446 E CB 0.623 30.260 29.700 -0.104 0.000 0.985 446 E HN 0.487 nan 8.360 nan 0.000 0.499 447 I N 3.039 123.563 120.570 -0.077 0.000 2.347 447 I HA 0.273 4.162 4.170 -0.469 0.000 0.283 447 I C -0.913 175.155 176.117 -0.082 0.000 1.058 447 I CA -0.606 60.651 61.300 -0.071 0.000 1.202 447 I CB 0.062 38.014 38.000 -0.079 0.000 1.386 447 I HN 0.108 nan 8.210 nan 0.000 0.475 448 N N 3.735 122.389 118.700 -0.076 0.000 2.598 448 N HA 0.469 4.928 4.740 -0.469 0.000 0.263 448 N C 0.124 175.590 175.510 -0.074 0.000 1.254 448 N CA -0.659 52.335 53.050 -0.093 0.000 0.863 448 N CB 1.422 39.918 38.487 0.014 0.000 1.586 448 N HN 0.242 nan 8.380 nan 0.000 0.491 449 A N 1.199 123.959 122.820 -0.101 0.000 1.908 449 A HA -0.022 4.016 4.320 -0.469 0.000 0.218 449 A C 2.163 179.745 177.584 -0.003 0.000 1.181 449 A CA 2.336 54.354 52.037 -0.032 0.000 0.627 449 A CB -1.507 17.491 19.000 -0.005 0.000 0.818 449 A HN 0.963 nan 8.150 nan 0.000 0.445 450 A N -0.539 122.306 122.820 0.041 0.000 1.933 450 A HA -0.186 3.853 4.320 -0.469 0.000 0.218 450 A C 2.264 179.856 177.584 0.013 0.000 1.175 450 A CA 1.795 53.852 52.037 0.033 0.000 0.628 450 A CB -0.490 18.544 19.000 0.055 0.000 0.814 450 A HN 0.573 nan 8.150 nan 0.000 0.444 451 R N -0.220 120.288 120.500 0.012 0.000 2.092 451 R HA -0.114 3.945 4.340 -0.469 0.000 0.231 451 R C 1.794 178.104 176.300 0.018 0.000 1.119 451 R CA 1.663 57.769 56.100 0.011 0.000 0.970 451 R CB -0.165 30.136 30.300 0.002 0.000 0.864 451 R HN 0.689 nan 8.270 nan 0.000 0.440 452 E N -0.089 120.120 120.200 0.015 0.000 2.190 452 E HA -0.058 4.011 4.350 -0.469 0.000 0.191 452 E C 1.985 178.596 176.600 0.018 0.000 0.978 452 E CA 0.634 57.066 56.400 0.054 0.000 0.839 452 E CB 0.085 29.852 29.700 0.111 0.000 0.787 452 E HN 0.354 nan 8.360 nan 0.000 0.473 453 I N 1.167 121.651 120.570 -0.143 0.000 2.226 453 I HA -0.172 3.717 4.170 -0.469 0.000 0.245 453 I C 2.380 178.497 176.117 -0.000 0.000 1.100 453 I CA 1.351 62.494 61.300 -0.261 0.000 1.374 453 I CB -0.259 37.576 38.000 -0.276 0.000 1.057 453 I HN 0.121 nan 8.210 nan 0.000 0.413 454 G N -0.639 108.174 108.800 0.023 0.000 2.813 454 G HA2 -0.133 3.546 3.960 -0.469 0.000 0.209 454 G HA3 -0.133 3.546 3.960 -0.469 0.000 0.209 454 G C 0.267 175.213 174.900 0.077 0.000 1.150 454 G CA 0.018 45.151 45.100 0.054 0.000 0.785 454 G HN 0.246 nan 8.290 nan 0.000 0.535 455 D N -0.005 120.452 120.400 0.095 0.000 2.373 455 D HA 0.328 4.687 4.640 -0.469 0.000 0.227 455 D C -1.538 174.846 176.300 0.140 0.000 1.091 455 D CA -2.532 51.529 54.000 0.101 0.000 0.840 455 D CB 1.955 42.806 40.800 0.085 0.000 1.060 455 D HN -0.090 nan 8.370 nan 0.000 0.502 456 P HA -0.117 nan 4.420 nan 0.000 0.218 456 P C 0.414 177.799 177.300 0.142 0.000 1.146 456 P CA 1.257 64.434 63.100 0.129 0.000 0.813 456 P CB 0.255 32.013 31.700 0.096 0.000 0.778 457 K N -0.667 119.805 120.400 0.120 0.000 2.404 457 K HA 0.117 4.156 4.320 -0.469 0.000 0.194 457 K C 0.904 177.575 176.600 0.119 0.000 1.023 457 K CA -0.011 56.341 56.287 0.108 0.000 1.094 457 K CB 0.045 32.584 32.500 0.066 0.000 0.841 457 K HN 0.221 nan 8.250 nan 0.000 0.523 458 S N -0.455 115.341 115.700 0.161 0.000 2.608 458 S HA 0.063 4.252 4.470 -0.469 0.000 0.261 458 S C 1.543 176.285 174.600 0.236 0.000 1.314 458 S CA -0.856 57.452 58.200 0.179 0.000 0.992 458 S CB 1.287 64.615 63.200 0.213 0.000 0.935 458 S HN -0.122 nan 8.310 nan 0.000 0.564 459 V N 1.135 121.185 119.914 0.226 0.000 2.343 459 V HA -0.147 3.691 4.120 -0.469 0.000 0.247 459 V C 2.060 178.410 176.094 0.426 0.000 1.051 459 V CA 2.221 64.703 62.300 0.302 0.000 1.036 459 V CB -1.518 30.453 31.823 0.247 0.000 0.654 459 V HN 0.938 nan 8.190 nan 0.000 0.451 460 Y N 1.690 122.137 120.300 0.245 0.000 2.128 460 Y HA -0.275 3.993 4.550 -0.471 0.000 0.284 460 Y C 2.653 178.705 175.900 0.254 0.000 1.154 460 Y CA 2.032 60.274 58.100 0.236 0.000 1.149 460 Y CB -0.452 38.125 38.460 0.194 0.000 0.976 460 Y HN 0.222 nan 8.280 nan 0.000 0.505 461 S N 0.093 115.974 115.700 0.301 0.000 2.423 461 S HA -0.153 4.036 4.470 -0.469 0.000 0.231 461 S C 1.679 176.337 174.600 0.097 0.000 1.014 461 S CA 1.175 59.467 58.200 0.153 0.000 0.965 461 S CB -0.718 62.642 63.200 0.266 0.000 0.785 461 S HN 0.570 nan 8.310 nan 0.000 0.495 462 F N 0.994 120.979 119.950 0.058 0.000 2.163 462 F HA 0.019 4.263 4.527 -0.472 0.000 0.297 462 F C 1.894 177.691 175.800 -0.004 0.000 1.094 462 F CA 0.850 58.864 58.000 0.022 0.000 1.290 462 F CB -0.433 38.586 39.000 0.032 0.000 1.017 462 F HN 0.120 nan 8.300 nan 0.000 0.483 463 Y N 0.254 120.542 120.300 -0.020 0.000 2.181 463 Y HA -0.225 4.040 4.550 -0.474 0.000 0.288 463 Y C 2.806 178.567 175.900 -0.231 0.000 1.146 463 Y CA 2.113 60.152 58.100 -0.102 0.000 1.164 463 Y CB -0.549 37.899 38.460 -0.019 0.000 0.982 463 Y HN -0.040 nan 8.280 nan 0.000 0.515 464 R N 0.324 120.725 120.500 -0.165 0.000 2.081 464 R HA -0.182 3.876 4.340 -0.469 0.000 0.235 464 R C 1.821 178.019 176.300 -0.169 0.000 1.131 464 R CA 1.802 57.765 56.100 -0.228 0.000 0.960 464 R CB -0.168 29.918 30.300 -0.358 0.000 0.856 464 R HN 0.309 nan 8.270 nan 0.000 0.436 465 N N 0.527 119.106 118.700 -0.202 0.000 2.188 465 N HA -0.125 4.333 4.740 -0.469 0.000 0.184 465 N C 1.827 177.168 175.510 -0.282 0.000 1.018 465 N CA 1.036 53.958 53.050 -0.214 0.000 0.858 465 N CB -0.145 38.207 38.487 -0.225 0.000 0.989 465 N HN 0.257 nan 8.380 nan 0.000 0.426 466 L N 0.707 121.689 121.223 -0.401 0.000 2.056 466 L HA -0.054 4.005 4.340 -0.469 0.000 0.207 466 L C 2.152 178.873 176.870 -0.248 0.000 1.078 466 L CA 0.807 55.417 54.840 -0.382 0.000 0.749 466 L CB -0.329 41.457 42.059 -0.455 0.000 0.901 466 L HN 0.085 nan 8.230 nan 0.000 0.433 467 I N -0.831 119.619 120.570 -0.201 0.000 2.226 467 I HA -0.287 3.601 4.170 -0.469 0.000 0.245 467 I C 2.587 178.561 176.117 -0.238 0.000 1.100 467 I CA 1.163 62.323 61.300 -0.233 0.000 1.374 467 I CB -0.259 37.652 38.000 -0.149 0.000 1.057 467 I HN 0.184 nan 8.210 nan 0.000 0.413 468 S N 0.822 116.459 115.700 -0.106 0.000 2.368 468 S HA -0.125 4.063 4.470 -0.469 0.000 0.225 468 S C 2.016 176.596 174.600 -0.033 0.000 1.030 468 S CA 1.256 59.453 58.200 -0.005 0.000 0.999 468 S CB -0.297 62.890 63.200 -0.020 0.000 0.844 468 S HN 0.333 nan 8.310 nan 0.000 0.459 469 I N 1.066 121.570 120.570 -0.110 0.000 2.226 469 I HA -0.181 3.707 4.170 -0.469 0.000 0.245 469 I C 2.748 178.784 176.117 -0.133 0.000 1.100 469 I CA 1.123 62.347 61.300 -0.128 0.000 1.374 469 I CB -0.226 37.666 38.000 -0.180 0.000 1.057 469 I HN 0.206 nan 8.210 nan 0.000 0.413 470 R N 0.216 120.623 120.500 -0.155 0.000 2.081 470 R HA -0.193 3.865 4.340 -0.469 0.000 0.235 470 R C 2.261 178.536 176.300 -0.041 0.000 1.131 470 R CA 1.719 57.738 56.100 -0.136 0.000 0.960 470 R CB -0.348 29.856 30.300 -0.160 0.000 0.856 470 R HN 0.467 nan 8.270 nan 0.000 0.436 471 H N -0.707 118.340 119.070 -0.039 0.000 2.421 471 H HA -0.061 4.214 4.556 -0.469 0.000 0.298 471 H C 1.222 176.531 175.328 -0.032 0.000 1.087 471 H CA 1.342 57.378 56.048 -0.020 0.000 1.330 471 H CB 0.299 30.053 29.762 -0.014 0.000 1.388 471 H HN 0.392 nan 8.280 nan 0.000 0.526 472 E N -0.074 120.170 120.200 0.073 0.000 2.479 472 E HA 0.042 4.110 4.350 -0.469 0.000 0.193 472 E C -0.239 176.347 176.600 -0.024 0.000 1.049 472 E CA 0.204 56.615 56.400 0.018 0.000 0.870 472 E CB 0.864 30.566 29.700 0.003 0.000 0.944 472 E HN 0.123 nan 8.360 nan 0.000 0.492 473 T N 1.674 116.188 114.554 -0.067 0.000 3.064 473 T HA 0.156 4.224 4.350 -0.469 0.000 0.367 473 T C -2.233 172.405 174.700 -0.103 0.000 1.202 473 T CA -1.501 60.508 62.100 -0.151 0.000 1.133 473 T CB 1.447 70.086 68.868 -0.383 0.000 1.074 473 T HN -0.142 nan 8.240 nan 0.000 0.519 474 P HA -0.214 nan 4.420 nan 0.000 0.218 474 P C 1.649 178.961 177.300 0.019 0.000 1.154 474 P CA 1.100 64.205 63.100 0.007 0.000 0.872 474 P CB 0.164 31.879 31.700 0.024 0.000 0.790 475 A N -0.926 121.912 122.820 0.029 0.000 2.024 475 A HA -0.172 3.867 4.320 -0.469 0.000 0.220 475 A C 2.103 179.712 177.584 0.043 0.000 1.164 475 A CA 1.377 53.464 52.037 0.083 0.000 0.643 475 A CB -1.608 17.528 19.000 0.228 0.000 0.806 475 A HN 0.168 nan 8.150 nan 0.000 0.451 476 L N 0.114 121.296 121.223 -0.068 0.000 2.376 476 L HA -0.112 3.946 4.340 -0.469 0.000 0.219 476 L C 2.661 179.553 176.870 0.036 0.000 1.133 476 L CA 1.192 56.002 54.840 -0.052 0.000 0.816 476 L CB -0.265 41.699 42.059 -0.159 0.000 0.933 476 L HN 0.656 nan 8.230 nan 0.000 0.449 477 S N -1.907 113.836 115.700 0.072 0.000 2.694 477 S HA -0.056 4.132 4.470 -0.469 0.000 0.225 477 S C 1.704 176.456 174.600 0.254 0.000 1.012 477 S CA 0.563 58.856 58.200 0.156 0.000 0.896 477 S CB -0.400 62.883 63.200 0.139 0.000 0.838 477 S HN 0.334 nan 8.310 nan 0.000 0.604 478 T N -0.033 114.625 114.554 0.174 0.000 3.122 478 T HA 0.449 4.518 4.350 -0.469 0.000 0.250 478 T C 0.896 175.706 174.700 0.183 0.000 1.067 478 T CA 0.074 62.295 62.100 0.202 0.000 0.966 478 T CB -0.239 68.631 68.868 0.003 0.000 1.002 478 T HN 0.515 nan 8.240 nan 0.000 0.542 479 G N 1.904 110.799 108.800 0.160 0.000 2.606 479 G HA2 0.433 4.112 3.960 -0.469 0.000 0.252 479 G HA3 0.433 4.112 3.960 -0.469 0.000 0.252 479 G C 0.243 175.242 174.900 0.165 0.000 1.206 479 G CA -0.295 44.892 45.100 0.145 0.000 0.861 479 G HN 0.560 nan 8.290 nan 0.000 0.561 480 S N -0.728 115.055 115.700 0.139 0.000 2.606 480 S HA 0.354 4.542 4.470 -0.469 0.000 0.257 480 S C -0.561 174.153 174.600 0.189 0.000 1.327 480 S CA -0.230 58.054 58.200 0.141 0.000 0.984 480 S CB 0.836 64.091 63.200 0.093 0.000 0.941 480 S HN 0.829 nan 8.310 nan 0.000 0.576 481 Y N 0.267 120.584 120.300 0.029 0.000 2.442 481 Y HA 0.650 4.923 4.550 -0.462 0.000 0.344 481 Y C -0.464 175.450 175.900 0.023 0.000 0.976 481 Y CA -1.054 57.058 58.100 0.020 0.000 1.040 481 Y CB 1.593 40.019 38.460 -0.057 0.000 1.228 481 Y HN 0.934 nan 8.280 nan 0.000 0.451 482 R N 4.780 124.865 120.500 -0.693 0.000 2.515 482 R HA 0.226 4.284 4.340 -0.469 0.000 0.291 482 R C -1.950 173.960 176.300 -0.650 0.000 1.046 482 R CA -0.661 55.110 56.100 -0.549 0.000 0.914 482 R CB 1.098 31.279 30.300 -0.198 0.000 1.191 482 R HN 0.811 nan 8.270 nan 0.000 0.435 483 D N 4.932 125.018 120.400 -0.523 0.000 2.343 483 D HA 0.085 4.444 4.640 -0.469 0.000 0.255 483 D C 1.240 177.521 176.300 -0.031 0.000 1.187 483 D CA -0.128 53.767 54.000 -0.175 0.000 0.875 483 D CB 0.981 41.798 40.800 0.029 0.000 1.136 483 D HN 0.623 nan 8.370 nan 0.000 0.469 484 I N 1.940 122.539 120.570 0.049 0.000 2.315 484 I HA -0.152 3.737 4.170 -0.469 0.000 0.248 484 I C 0.596 176.768 176.117 0.091 0.000 1.117 484 I CA 0.985 62.333 61.300 0.079 0.000 1.404 484 I CB 0.129 38.224 38.000 0.159 0.000 1.071 484 I HN 0.345 nan 8.210 nan 0.000 0.419 485 D N -0.886 119.587 120.400 0.120 0.000 2.445 485 D HA 0.159 4.518 4.640 -0.469 0.000 0.236 485 D C -2.105 174.247 176.300 0.086 0.000 1.315 485 D CA -1.535 52.521 54.000 0.094 0.000 0.924 485 D CB 1.091 41.954 40.800 0.106 0.000 1.447 485 D HN -0.193 nan 8.370 nan 0.000 0.532 486 P HA -0.112 nan 4.420 nan 0.000 0.221 486 P C 1.152 178.461 177.300 0.015 0.000 1.145 486 P CA 0.975 64.097 63.100 0.037 0.000 0.795 486 P CB 0.276 31.992 31.700 0.026 0.000 0.775 487 S N -3.012 112.700 115.700 0.019 0.000 2.524 487 S HA 0.023 4.212 4.470 -0.469 0.000 0.216 487 S C 1.035 175.637 174.600 0.005 0.000 0.987 487 S CA -0.307 57.897 58.200 0.007 0.000 0.909 487 S CB -0.902 62.302 63.200 0.006 0.000 0.781 487 S HN -0.001 nan 8.310 nan 0.000 0.521 488 N N 2.074 120.786 118.700 0.020 0.000 2.475 488 N HA 0.310 4.768 4.740 -0.469 0.000 0.267 488 N C 0.217 175.715 175.510 -0.019 0.000 1.169 488 N CA 0.516 53.578 53.050 0.021 0.000 0.947 488 N CB 1.255 39.784 38.487 0.069 0.000 1.061 488 N HN 0.351 nan 8.380 nan 0.000 0.466 489 A N 3.061 125.860 122.820 -0.034 0.000 2.465 489 A HA 0.192 4.231 4.320 -0.469 0.000 0.255 489 A C 0.503 178.036 177.584 -0.085 0.000 1.274 489 A CA -0.181 51.812 52.037 -0.073 0.000 0.920 489 A CB 0.307 19.277 19.000 -0.050 0.000 1.033 489 A HN 0.622 nan 8.150 nan 0.000 0.516 490 D N -1.215 119.154 120.400 -0.053 0.000 2.716 490 D HA 0.216 4.575 4.640 -0.469 0.000 0.273 490 D C -0.011 176.280 176.300 -0.015 0.000 1.024 490 D CA 0.824 54.793 54.000 -0.052 0.000 0.944 490 D CB 0.566 41.346 40.800 -0.032 0.000 1.186 490 D HN 0.067 nan 8.370 nan 0.000 0.485 491 V N 1.625 121.562 119.914 0.039 0.000 2.483 491 V HA 0.215 4.053 4.120 -0.469 0.000 0.297 491 V C -1.218 174.968 176.094 0.153 0.000 1.027 491 V CA -1.005 61.351 62.300 0.094 0.000 0.855 491 V CB 2.038 33.914 31.823 0.089 0.000 0.995 491 V HN 0.072 nan 8.190 nan 0.000 0.424 492 Y N 4.591 124.918 120.300 0.045 0.000 2.383 492 Y HA 0.740 5.007 4.550 -0.472 0.000 0.344 492 Y C 0.108 176.037 175.900 0.049 0.000 0.986 492 Y CA -1.449 56.700 58.100 0.082 0.000 1.175 492 Y CB 1.010 39.575 38.460 0.175 0.000 1.152 492 Y HN 0.736 nan 8.280 nan 0.000 0.511 493 A N 7.613 130.510 122.820 0.129 0.000 2.422 493 A HA 0.780 4.819 4.320 -0.469 0.000 0.302 493 A C -2.061 175.521 177.584 -0.003 0.000 1.041 493 A CA -0.551 51.350 52.037 -0.225 0.000 0.708 493 A CB 1.009 19.693 19.000 -0.528 0.000 1.257 493 A HN 0.843 nan 8.150 nan 0.000 0.414 494 Y N -1.059 119.091 120.300 -0.251 0.000 2.689 494 Y HA 0.823 5.092 4.550 -0.467 0.000 0.333 494 Y C -0.221 175.585 175.900 -0.157 0.000 1.208 494 Y CA -0.585 57.373 58.100 -0.237 0.000 1.055 494 Y CB 0.858 39.124 38.460 -0.324 0.000 1.304 494 Y HN 0.819 nan 8.280 nan 0.000 0.455 495 T N -0.094 114.468 114.554 0.013 0.000 2.924 495 T HA 0.833 4.902 4.350 -0.469 0.000 0.291 495 T C -0.967 173.805 174.700 0.120 0.000 1.045 495 T CA -1.114 61.004 62.100 0.028 0.000 1.015 495 T CB 2.039 70.909 68.868 0.003 0.000 1.103 495 T HN 0.714 nan 8.240 nan 0.000 0.496 496 R N 1.166 121.763 120.500 0.162 0.000 2.575 496 R HA 0.736 4.795 4.340 -0.469 0.000 0.293 496 R C -1.150 175.264 176.300 0.191 0.000 0.983 496 R CA -0.734 55.486 56.100 0.200 0.000 0.887 496 R CB 2.060 32.490 30.300 0.218 0.000 1.184 496 R HN 0.841 nan 8.270 nan 0.000 0.445 497 S N 1.627 117.416 115.700 0.149 0.000 2.541 497 S HA 0.569 4.758 4.470 -0.469 0.000 0.280 497 S C -1.049 173.620 174.600 0.116 0.000 1.112 497 S CA -0.815 57.460 58.200 0.125 0.000 0.925 497 S CB 2.878 66.119 63.200 0.068 0.000 1.067 497 S HN 0.519 nan 8.310 nan 0.000 0.479 498 Q N 0.938 120.806 119.800 0.114 0.000 2.352 498 Q HA 0.270 4.329 4.340 -0.469 0.000 0.270 498 Q C -1.696 174.347 176.000 0.072 0.000 1.006 498 Q CA -0.454 55.402 55.803 0.088 0.000 0.880 498 Q CB 1.141 29.936 28.738 0.095 0.000 1.392 498 Q HN 0.648 nan 8.270 nan 0.000 0.401 499 D N 2.861 123.290 120.400 0.048 0.000 2.692 499 D HA -0.233 4.126 4.640 -0.469 0.000 0.233 499 D C 0.693 177.012 176.300 0.033 0.000 1.172 499 D CA 2.036 56.058 54.000 0.036 0.000 0.636 499 D CB -1.091 39.730 40.800 0.036 0.000 1.028 499 D HN 1.083 nan 8.370 nan 0.000 0.419 500 G N -0.620 108.195 108.800 0.026 0.000 2.184 500 G HA2 -0.329 3.350 3.960 -0.469 0.000 0.264 500 G HA3 -0.329 3.350 3.960 -0.469 0.000 0.264 500 G C 0.050 174.951 174.900 0.002 0.000 0.975 500 G CA 0.498 45.605 45.100 0.013 0.000 0.642 500 G HN 0.439 nan 8.290 nan 0.000 0.536 501 E N 0.801 121.013 120.200 0.021 0.000 2.175 501 E HA 0.581 4.649 4.350 -0.469 0.000 0.278 501 E C -0.470 176.112 176.600 -0.030 0.000 0.969 501 E CA -0.087 56.304 56.400 -0.016 0.000 0.796 501 E CB 1.671 31.430 29.700 0.098 0.000 1.104 501 E HN 0.150 nan 8.360 nan 0.000 0.395 502 T N 2.576 117.016 114.554 -0.191 0.000 2.861 502 T HA 0.490 4.559 4.350 -0.469 0.000 0.287 502 T C -1.007 173.470 174.700 -0.372 0.000 1.003 502 T CA -0.533 61.490 62.100 -0.128 0.000 0.977 502 T CB 0.517 69.341 68.868 -0.073 0.000 0.996 502 T HN 0.217 nan 8.240 nan 0.000 0.448 503 Y N 1.501 121.811 120.300 0.017 0.000 2.468 503 Y HA 0.728 4.998 4.550 -0.467 0.000 0.342 503 Y C -0.379 175.513 175.900 -0.012 0.000 1.021 503 Y CA -1.281 56.825 58.100 0.010 0.000 1.079 503 Y CB 1.601 40.058 38.460 -0.006 0.000 1.226 503 Y HN 0.453 nan 8.280 nan 0.000 0.460 504 L N 2.891 124.189 121.223 0.125 0.000 2.346 504 L HA 0.831 4.889 4.340 -0.469 0.000 0.276 504 L C -1.516 175.339 176.870 -0.026 0.000 1.006 504 L CA -0.702 54.155 54.840 0.029 0.000 0.817 504 L CB 1.565 43.668 42.059 0.073 0.000 1.272 504 L HN 0.413 nan 8.230 nan 0.000 0.421 505 V N 5.409 125.110 119.914 -0.356 0.000 2.495 505 V HA 0.662 4.501 4.120 -0.469 0.000 0.298 505 V C -0.677 175.112 176.094 -0.509 0.000 1.031 505 V CA -0.633 61.365 62.300 -0.504 0.000 0.871 505 V CB 1.842 33.044 31.823 -1.035 0.000 0.988 505 V HN 0.552 nan 8.190 nan 0.000 0.432 506 V N 5.186 124.952 119.914 -0.246 0.000 2.525 506 V HA 0.562 4.400 4.120 -0.469 0.000 0.299 506 V C -0.646 175.386 176.094 -0.103 0.000 1.034 506 V CA -0.539 61.588 62.300 -0.288 0.000 0.863 506 V CB 2.088 33.695 31.823 -0.360 0.000 0.999 506 V HN 0.605 nan 8.190 nan 0.000 0.423 507 V N 3.680 123.573 119.914 -0.036 0.000 2.482 507 V HA 0.445 4.284 4.120 -0.469 0.000 0.295 507 V C -0.201 175.975 176.094 0.136 0.000 1.026 507 V CA -0.785 61.572 62.300 0.095 0.000 0.856 507 V CB 1.943 33.913 31.823 0.245 0.000 1.001 507 V HN 0.842 nan 8.190 nan 0.000 0.424 508 N N 2.985 121.688 118.700 0.005 0.000 2.430 508 N HA 0.296 4.755 4.740 -0.469 0.000 0.265 508 N C -0.037 175.241 175.510 -0.388 0.000 1.100 508 N CA -0.203 52.788 53.050 -0.099 0.000 0.961 508 N CB 0.715 39.121 38.487 -0.135 0.000 1.075 508 N HN 0.507 nan 8.380 nan 0.000 0.478 509 F N 1.821 121.408 119.950 -0.606 0.000 2.693 509 F HA 0.267 4.510 4.527 -0.474 0.000 0.303 509 F C 0.543 175.536 175.800 -1.346 0.000 1.097 509 F CA 0.054 57.389 58.000 -1.109 0.000 1.330 509 F CB 0.308 38.975 39.000 -0.555 0.000 1.067 509 F HN 0.156 nan 8.300 nan 0.000 0.565 510 K N -0.027 119.849 120.400 -0.874 0.000 2.156 510 K HA 0.603 4.641 4.320 -0.469 0.000 0.250 510 K C 0.184 176.259 176.600 -0.875 0.000 0.955 510 K CA -0.528 55.343 56.287 -0.693 0.000 0.855 510 K CB 1.376 33.666 32.500 -0.349 0.000 1.101 510 K HN -0.143 nan 8.250 nan 0.000 0.434 511 A N 1.953 124.362 122.820 -0.684 0.000 2.929 511 A HA 0.180 4.219 4.320 -0.469 0.000 0.279 511 A C -0.374 176.959 177.584 -0.419 0.000 1.418 511 A CA 0.013 51.564 52.037 -0.810 0.000 1.035 511 A CB -0.387 17.907 19.000 -1.177 0.000 1.047 511 A HN 0.666 nan 8.150 nan 0.000 0.609 512 E N 0.022 120.057 120.200 -0.274 0.000 2.366 512 E HA 0.359 4.428 4.350 -0.469 0.000 0.278 512 E C -3.018 173.532 176.600 -0.083 0.000 0.923 512 E CA -2.268 54.066 56.400 -0.110 0.000 0.761 512 E CB 2.300 31.945 29.700 -0.092 0.000 1.231 512 E HN 0.069 nan 8.360 nan 0.000 0.443 513 P HA 0.105 nan 4.420 nan 0.000 0.269 513 P C -0.851 176.438 177.300 -0.017 0.000 1.209 513 P CA -0.095 63.003 63.100 -0.003 0.000 0.776 513 P CB 0.611 32.324 31.700 0.022 0.000 0.876 514 R N 0.761 121.257 120.500 -0.006 0.000 2.781 514 R HA 0.640 4.698 4.340 -0.469 0.000 0.269 514 R C -0.666 175.655 176.300 0.035 0.000 1.025 514 R CA -0.748 55.354 56.100 0.003 0.000 0.914 514 R CB 1.665 31.958 30.300 -0.011 0.000 1.236 514 R HN 0.336 nan 8.270 nan 0.000 0.465 515 S N 0.374 116.102 115.700 0.047 0.000 2.607 515 S HA 0.727 4.915 4.470 -0.469 0.000 0.303 515 S C -1.453 173.226 174.600 0.133 0.000 1.086 515 S CA -0.495 57.743 58.200 0.064 0.000 0.995 515 S CB 1.399 64.609 63.200 0.017 0.000 1.084 515 S HN 0.402 nan 8.310 nan 0.000 0.507 516 F N 1.502 121.431 119.950 -0.034 0.000 2.573 516 F HA 0.472 4.719 4.527 -0.467 0.000 0.316 516 F C -0.765 175.000 175.800 -0.057 0.000 1.148 516 F CA -0.245 57.731 58.000 -0.040 0.000 0.940 516 F CB 1.424 40.399 39.000 -0.041 0.000 1.214 516 F HN 0.424 nan 8.300 nan 0.000 0.448 517 T N 7.176 121.158 114.554 -0.953 0.000 2.758 517 T HA 0.498 4.567 4.350 -0.469 0.000 0.285 517 T C 0.060 174.123 174.700 -1.060 0.000 0.981 517 T CA -0.555 61.107 62.100 -0.731 0.000 0.965 517 T CB 0.682 69.309 68.868 -0.402 0.000 0.927 517 T HN 0.442 nan 8.240 nan 0.000 0.448 518 L N 4.164 124.976 121.223 -0.685 0.000 2.467 518 L HA 0.284 4.343 4.340 -0.469 0.000 0.270 518 L C -1.954 174.725 176.870 -0.319 0.000 1.205 518 L CA -1.974 52.605 54.840 -0.436 0.000 0.828 518 L CB -0.538 41.402 42.059 -0.199 0.000 1.101 518 L HN 0.298 nan 8.230 nan 0.000 0.479 519 P HA -0.026 nan 4.420 nan 0.000 0.267 519 P C -0.841 176.356 177.300 -0.171 0.000 1.200 519 P CA -0.099 62.914 63.100 -0.144 0.000 0.772 519 P CB 0.307 31.962 31.700 -0.075 0.000 0.855 520 D N 1.549 121.867 120.400 -0.137 0.000 2.525 520 D HA 0.160 4.519 4.640 -0.469 0.000 0.235 520 D C 1.621 177.841 176.300 -0.133 0.000 1.137 520 D CA 1.784 55.706 54.000 -0.129 0.000 0.868 520 D CB 0.129 40.881 40.800 -0.081 0.000 1.180 520 D HN 0.691 nan 8.370 nan 0.000 0.465 521 G N 1.765 110.470 108.800 -0.159 0.000 2.199 521 G HA2 -0.296 3.383 3.960 -0.469 0.000 0.254 521 G HA3 -0.296 3.383 3.960 -0.469 0.000 0.254 521 G C 0.342 175.124 174.900 -0.196 0.000 0.982 521 G CA 0.390 45.424 45.100 -0.109 0.000 0.632 521 G HN 0.535 nan 8.290 nan 0.000 0.529 522 M N 1.389 120.775 119.600 -0.357 0.000 2.336 522 M HA 0.687 4.885 4.480 -0.469 0.000 0.342 522 M C -0.629 175.297 176.300 -0.623 0.000 1.128 522 M CA -0.697 54.410 55.300 -0.321 0.000 1.016 522 M CB 1.000 33.496 32.600 -0.175 0.000 1.665 522 M HN 0.220 nan 8.290 nan 0.000 0.445 523 H N 4.229 123.274 119.070 -0.043 0.000 2.961 523 H HA 0.413 4.687 4.556 -0.469 0.000 0.371 523 H C -0.846 174.456 175.328 -0.044 0.000 1.190 523 H CA -0.771 55.249 56.048 -0.047 0.000 1.138 523 H CB 1.805 31.543 29.762 -0.040 0.000 1.816 523 H HN 0.603 nan 8.280 nan 0.000 0.551 524 I N 1.527 122.139 120.570 0.071 0.000 2.618 524 I HA -0.014 3.875 4.170 -0.469 0.000 0.284 524 I C 1.248 177.399 176.117 0.057 0.000 1.146 524 I CA 0.463 61.782 61.300 0.031 0.000 1.425 524 I CB 0.839 38.828 38.000 -0.018 0.000 1.383 524 I HN 0.747 nan 8.210 nan 0.000 0.562 525 A N 5.248 128.099 122.820 0.052 0.000 1.938 525 A HA 0.446 4.485 4.320 -0.469 0.000 0.207 525 A C 0.894 178.512 177.584 0.057 0.000 1.292 525 A CA 0.941 52.999 52.037 0.036 0.000 0.700 525 A CB 0.025 19.025 19.000 0.000 0.000 0.947 525 A HN 0.756 nan 8.150 nan 0.000 0.476 526 E N -1.401 118.851 120.200 0.088 0.000 2.390 526 E HA 0.588 4.657 4.350 -0.469 0.000 0.277 526 E C -1.090 175.617 176.600 0.178 0.000 0.939 526 E CA -0.313 56.152 56.400 0.108 0.000 0.769 526 E CB 0.996 30.743 29.700 0.079 0.000 1.251 526 E HN 0.151 nan 8.360 nan 0.000 0.450 527 T N 2.204 116.853 114.554 0.158 0.000 2.758 527 T HA 0.407 4.476 4.350 -0.469 0.000 0.285 527 T C 0.653 175.355 174.700 0.002 0.000 0.981 527 T CA -0.277 61.891 62.100 0.114 0.000 0.965 527 T CB 0.771 69.731 68.868 0.155 0.000 0.927 527 T HN 0.413 nan 8.240 nan 0.000 0.448 528 L N 3.574 124.747 121.223 -0.083 0.000 2.202 528 L HA 0.534 4.592 4.340 -0.469 0.000 0.205 528 L C 0.588 177.397 176.870 -0.102 0.000 1.083 528 L CA 0.948 55.749 54.840 -0.065 0.000 0.790 528 L CB 0.062 42.084 42.059 -0.062 0.000 0.942 528 L HN 0.605 nan 8.230 nan 0.000 0.452 529 I N -1.688 118.783 120.570 -0.167 0.000 2.763 529 I HA 0.207 4.096 4.170 -0.469 0.000 0.292 529 I C -1.674 174.397 176.117 -0.077 0.000 1.610 529 I CA -0.425 60.819 61.300 -0.094 0.000 1.002 529 I CB 1.867 39.782 38.000 -0.143 0.000 1.416 529 I HN -0.019 nan 8.210 nan 0.000 0.479 530 E N 3.207 123.455 120.200 0.080 0.000 2.429 530 E HA 0.609 4.678 4.350 -0.469 0.000 0.276 530 E C -1.577 175.140 176.600 0.195 0.000 0.953 530 E CA -0.894 55.571 56.400 0.108 0.000 0.787 530 E CB 2.400 32.145 29.700 0.074 0.000 1.307 530 E HN 0.554 nan 8.360 nan 0.000 0.458 531 S N -0.512 115.204 115.700 0.027 0.000 2.521 531 S HA 0.469 4.658 4.470 -0.469 0.000 0.295 531 S C -0.110 174.433 174.600 -0.095 0.000 1.098 531 S CA -0.586 57.473 58.200 -0.235 0.000 0.999 531 S CB 1.596 64.315 63.200 -0.801 0.000 1.034 531 S HN 0.554 nan 8.310 nan 0.000 0.483 532 S N -0.014 115.645 115.700 -0.068 0.000 3.561 532 S HA -0.150 4.039 4.470 -0.469 0.000 0.318 532 S C 0.075 174.705 174.600 0.050 0.000 1.181 532 S CA 1.048 59.255 58.200 0.012 0.000 0.916 532 S CB -1.988 61.244 63.200 0.052 0.000 0.966 532 S HN 1.373 nan 8.310 nan 0.000 0.550 533 S N 1.212 116.942 115.700 0.050 0.000 2.473 533 S HA 0.629 4.818 4.470 -0.469 0.000 0.307 533 S C -0.946 173.692 174.600 0.064 0.000 1.094 533 S CA -1.213 57.029 58.200 0.070 0.000 1.070 533 S CB 1.439 64.693 63.200 0.090 0.000 1.019 533 S HN 0.131 nan 8.310 nan 0.000 0.480 534 P HA 0.339 nan 4.420 nan 0.000 0.240 534 P C -0.162 177.172 177.300 0.056 0.000 1.190 534 P CA 0.139 63.271 63.100 0.053 0.000 0.781 534 P CB 0.195 31.924 31.700 0.049 0.000 0.931 535 A N -0.688 122.172 122.820 0.066 0.000 2.565 535 A HA 0.616 4.654 4.320 -0.469 0.000 0.298 535 A C -0.818 176.819 177.584 0.089 0.000 1.062 535 A CA -0.396 51.682 52.037 0.068 0.000 0.723 535 A CB 0.839 19.873 19.000 0.056 0.000 1.282 535 A HN 0.174 nan 8.150 nan 0.000 0.400 536 A N 2.783 125.661 122.820 0.098 0.000 2.313 536 A HA 0.824 4.863 4.320 -0.469 0.000 0.261 536 A C -1.828 175.824 177.584 0.114 0.000 1.090 536 A CA -1.112 51.007 52.037 0.138 0.000 0.807 536 A CB -0.443 18.639 19.000 0.136 0.000 1.055 536 A HN 0.721 nan 8.150 nan 0.000 0.492 537 P HA 0.407 nan 4.420 nan 0.000 0.274 537 P C -0.401 176.937 177.300 0.063 0.000 1.246 537 P CA -0.060 63.079 63.100 0.065 0.000 0.795 537 P CB 0.803 32.509 31.700 0.010 0.000 1.006 538 A N 1.076 123.919 122.820 0.038 0.000 2.340 538 A HA 0.541 4.580 4.320 -0.469 0.000 0.268 538 A C 0.490 178.093 177.584 0.031 0.000 1.100 538 A CA -0.352 51.705 52.037 0.033 0.000 0.803 538 A CB -0.242 18.770 19.000 0.020 0.000 1.043 538 A HN 0.665 nan 8.150 nan 0.000 0.488 539 A N 0.550 123.388 122.820 0.030 0.000 2.546 539 A HA 0.467 4.506 4.320 -0.469 0.000 0.243 539 A C 1.538 179.127 177.584 0.008 0.000 1.063 539 A CA 0.845 52.897 52.037 0.026 0.000 0.757 539 A CB -0.792 18.219 19.000 0.019 0.000 0.991 539 A HN 2.747 nan 8.150 nan 0.000 0.503 540 G N 0.663 109.473 108.800 0.016 0.000 2.176 540 G HA2 0.161 3.840 3.960 -0.469 0.000 0.253 540 G HA3 0.161 3.840 3.960 -0.469 0.000 0.253 540 G C 0.632 175.565 174.900 0.055 0.000 0.979 540 G CA 0.422 45.519 45.100 -0.005 0.000 0.641 540 G HN 2.267 nan 8.290 nan 0.000 0.530 541 A N -0.027 122.823 122.820 0.051 0.000 2.555 541 A HA 0.663 4.702 4.320 -0.469 0.000 0.233 541 A C 1.513 179.153 177.584 0.092 0.000 1.060 541 A CA 1.289 53.353 52.037 0.045 0.000 0.759 541 A CB 0.510 19.506 19.000 -0.006 0.000 0.995 541 A HN 1.855 nan 8.150 nan 0.000 0.506 542 A N 1.322 124.182 122.820 0.067 0.000 2.343 542 A HA 0.522 4.561 4.320 -0.469 0.000 0.223 542 A C 0.876 178.398 177.584 -0.104 0.000 1.214 542 A CA 0.942 52.980 52.037 0.002 0.000 0.900 542 A CB -0.282 18.744 19.000 0.044 0.000 0.942 542 A HN 1.944 nan 8.150 nan 0.000 0.507 543 S N -1.469 114.184 115.700 -0.077 0.000 2.643 543 S HA 0.779 4.968 4.470 -0.469 0.000 0.270 543 S C -1.338 173.240 174.600 -0.037 0.000 1.166 543 S CA -0.743 57.398 58.200 -0.099 0.000 0.815 543 S CB 0.878 64.017 63.200 -0.101 0.000 1.139 543 S HN 0.264 nan 8.310 nan 0.000 0.472 544 L N 0.438 121.672 121.223 0.018 0.000 2.422 544 L HA 0.840 4.899 4.340 -0.469 0.000 0.264 544 L C -0.066 176.840 176.870 0.059 0.000 0.984 544 L CA -0.763 54.100 54.840 0.039 0.000 0.819 544 L CB 1.979 44.072 42.059 0.058 0.000 1.330 544 L HN 1.022 nan 8.230 nan 0.000 0.410 545 E N 3.854 124.083 120.200 0.047 0.000 2.156 545 E HA 0.700 4.768 4.350 -0.469 0.000 0.279 545 E C -1.095 175.541 176.600 0.060 0.000 0.965 545 E CA -0.478 55.950 56.400 0.048 0.000 0.789 545 E CB 1.556 31.278 29.700 0.037 0.000 1.098 545 E HN 0.547 nan 8.360 nan 0.000 0.397 546 L N 2.631 123.889 121.223 0.059 0.000 2.322 546 L HA 0.411 4.470 4.340 -0.469 0.000 0.281 546 L C 0.399 177.296 176.870 0.046 0.000 1.014 546 L CA -1.273 53.602 54.840 0.057 0.000 0.815 546 L CB 1.875 43.963 42.059 0.049 0.000 1.247 546 L HN 0.548 nan 8.230 nan 0.000 0.421 547 Q N 2.397 122.234 119.800 0.062 0.000 2.396 547 Q HA 0.295 4.354 4.340 -0.469 0.000 0.221 547 Q C -2.249 173.790 176.000 0.065 0.000 1.025 547 Q CA -1.824 54.026 55.803 0.077 0.000 0.946 547 Q CB 0.386 29.186 28.738 0.103 0.000 1.224 547 Q HN 0.274 nan 8.270 nan 0.000 0.539 548 P HA -0.102 nan 4.420 nan 0.000 0.264 548 P C -0.678 176.708 177.300 0.145 0.000 1.193 548 P CA 0.466 63.573 63.100 0.012 0.000 0.763 548 P CB 0.076 31.826 31.700 0.083 0.000 0.810 549 W N -0.083 121.148 121.300 -0.115 0.000 4.233 549 W HA -0.235 4.143 4.660 -0.470 0.000 0.328 549 W C 0.610 177.076 176.519 -0.089 0.000 1.212 549 W CA 0.395 57.664 57.345 -0.127 0.000 0.752 549 W CB -1.849 27.545 29.460 -0.110 0.000 2.277 549 W HN 0.431 nan 8.180 nan 0.000 1.465 550 Q N 1.547 121.415 119.800 0.113 0.000 2.352 550 Q HA 0.348 4.406 4.340 -0.469 0.000 0.260 550 Q C 0.643 176.679 176.000 0.061 0.000 0.976 550 Q CA 0.745 56.596 55.803 0.080 0.000 0.881 550 Q CB 0.968 29.753 28.738 0.078 0.000 1.235 550 Q HN 0.154 nan 8.270 nan 0.000 0.419 551 S N 1.957 117.684 115.700 0.045 0.000 2.599 551 S HA 0.968 5.157 4.470 -0.469 0.000 0.294 551 S C -0.489 174.146 174.600 0.058 0.000 1.094 551 S CA -0.220 58.012 58.200 0.053 0.000 0.931 551 S CB 2.075 65.313 63.200 0.062 0.000 1.093 551 S HN 0.860 nan 8.310 nan 0.000 0.488 552 G N 0.366 109.168 108.800 0.002 0.000 2.673 552 G HA2 0.608 4.287 3.960 -0.469 0.000 0.292 552 G HA3 0.608 4.287 3.960 -0.469 0.000 0.292 552 G C -1.814 172.826 174.900 -0.434 0.000 1.450 552 G CA -0.836 44.134 45.100 -0.216 0.000 0.837 552 G HN 0.832 nan 8.290 nan 0.000 0.505 553 I N 0.593 120.751 120.570 -0.686 0.000 2.466 553 I HA 0.478 4.367 4.170 -0.469 0.000 0.289 553 I C -1.276 174.450 176.117 -0.651 0.000 1.026 553 I CA -0.817 60.203 61.300 -0.468 0.000 1.078 553 I CB 2.098 39.948 38.000 -0.251 0.000 1.249 553 I HN 0.430 nan 8.210 nan 0.000 0.429 554 Y N 3.805 124.137 120.300 0.054 0.000 2.512 554 Y HA 0.468 4.736 4.550 -0.469 0.000 0.348 554 Y C -0.158 175.785 175.900 0.071 0.000 0.990 554 Y CA -1.033 57.106 58.100 0.065 0.000 1.033 554 Y CB 1.763 40.233 38.460 0.017 0.000 1.259 554 Y HN 0.379 nan 8.280 nan 0.000 0.461 555 K N 2.469 122.955 120.400 0.143 0.000 2.172 555 K HA 0.661 4.700 4.320 -0.469 0.000 0.276 555 K C -0.741 175.805 176.600 -0.090 0.000 1.013 555 K CA -0.575 55.594 56.287 -0.197 0.000 0.913 555 K CB 0.891 33.276 32.500 -0.192 0.000 1.055 555 K HN 0.629 nan 8.250 nan 0.000 0.461 556 V N 0.465 120.283 119.914 -0.159 0.000 3.166 556 V HA 0.686 4.525 4.120 -0.469 0.000 0.317 556 V C -0.902 175.148 176.094 -0.073 0.000 1.136 556 V CA -0.764 61.496 62.300 -0.066 0.000 1.035 556 V CB 1.613 33.409 31.823 -0.045 0.000 1.110 556 V HN 0.966 nan 8.190 nan 0.000 0.450 557 K N 0.000 120.391 120.400 -0.015 0.000 2.780 557 K HA 0.000 4.039 4.320 -0.469 0.000 0.191 557 K CA 0.000 56.288 56.287 0.002 0.000 0.838 557 K CB 0.000 32.508 32.500 0.013 0.000 1.064 557 K HN 0.000 nan 8.250 nan 0.000 0.543