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 3d47_1_H DATA FIRST_RESID 1 DATA SEQUENCE MENIMTLPKI KHVRAWFIGG ATAEKGAGGG DYHDQGGNHW IDDHIATPMS DATA SEQUENCE KYRDYEQSRQ SFGINVLGTL IVEVEAENRQ TGFAVSTAGE MGCFIVEKHL DATA SEQUENCE NRFIEGKCVS DIKLIHDQML GATMYYSGSG GLVMNTISCV DLALWDLFGK DATA SEQUENCE VVGLPVYKLL GGAVRDEIQF YATGARPDLA KEMGFIGGKM PTHWGPHDGD DATA SEQUENCE AGIRKDAAMV ADMREKCGPD FWLMLDCWMS QDVNYATKLA HACAPFNLKW DATA SEQUENCE IEECLPPQQY EGYRELKRNA PAGMMVTSGE HHGTLQSFRT LAETGIDIMQ DATA SEQUENCE PDVGWCGGLT TLVEIAALAK SRGQLVVPHG SSVYSHHAVI TFTNTPFSEF DATA SEQUENCE LMTSPDCSTL RPQFDPILLD EPVPVNGRIH KSVLDKPGFG VELNRDCHLK DATA SEQUENCE RPYSH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 E N 1.030 121.234 120.200 0.006 0.000 2.349 2 E HA 0.404 4.754 4.350 -0.001 0.000 0.265 2 E C -0.795 175.810 176.600 0.008 0.000 1.064 2 E CA -0.728 55.675 56.400 0.006 0.000 0.886 2 E CB 0.215 29.919 29.700 0.005 0.000 1.036 2 E HN 0.315 nan 8.360 nan 0.000 0.413 3 N N 1.123 119.828 118.700 0.008 0.000 2.329 3 N HA 0.036 4.776 4.740 -0.001 0.000 0.237 3 N C 0.294 175.810 175.510 0.011 0.000 1.258 3 N CA 0.072 53.128 53.050 0.009 0.000 0.866 3 N CB 0.201 38.693 38.487 0.008 0.000 1.102 3 N HN 0.624 nan 8.380 nan 0.000 0.440 4 I N -1.933 118.646 120.570 0.014 0.000 2.834 4 I HA 0.299 4.469 4.170 -0.001 0.000 0.305 4 I C 0.881 177.009 176.117 0.018 0.000 1.008 4 I CA -0.942 60.369 61.300 0.017 0.000 1.273 4 I CB 0.724 38.738 38.000 0.023 0.000 1.432 4 I HN 0.374 nan 8.210 nan 0.000 0.557 5 M N 4.225 123.837 119.600 0.020 0.000 2.260 5 M HA 0.077 4.556 4.480 -0.001 0.000 0.348 5 M C 0.249 176.565 176.300 0.028 0.000 1.342 5 M CA 0.196 55.507 55.300 0.019 0.000 1.040 5 M CB 0.305 32.915 32.600 0.016 0.000 1.810 5 M HN 0.933 nan 8.290 nan 0.000 0.453 6 T N 4.345 118.913 114.554 0.023 0.000 2.913 6 T HA 0.511 4.860 4.350 -0.001 0.000 0.297 6 T C -0.313 174.409 174.700 0.036 0.000 1.029 6 T CA -0.745 61.370 62.100 0.026 0.000 1.104 6 T CB 0.736 69.615 68.868 0.019 0.000 0.964 6 T HN 0.705 nan 8.240 nan 0.000 0.532 7 L N 3.805 125.052 121.223 0.041 0.000 2.386 7 L HA 0.544 4.884 4.340 -0.001 0.000 0.271 7 L C -1.901 174.993 176.870 0.039 0.000 0.993 7 L CA -2.361 52.513 54.840 0.056 0.000 0.819 7 L CB 2.406 44.515 42.059 0.083 0.000 1.294 7 L HN 0.638 nan 8.230 nan 0.000 0.414 8 P HA 0.327 nan 4.420 nan 0.000 0.276 8 P C -1.206 176.106 177.300 0.020 0.000 1.252 8 P CA -0.659 62.459 63.100 0.029 0.000 0.802 8 P CB 1.375 33.096 31.700 0.036 0.000 1.035 9 K N 0.406 120.809 120.400 0.006 0.000 2.095 9 K HA 0.429 4.749 4.320 -0.001 0.000 0.252 9 K C 0.170 176.765 176.600 -0.008 0.000 0.977 9 K CA -0.826 55.456 56.287 -0.008 0.000 0.900 9 K CB 0.197 32.685 32.500 -0.018 0.000 1.060 9 K HN 0.334 nan 8.250 nan 0.000 0.449 10 I N 2.601 123.163 120.570 -0.014 0.000 2.556 10 I HA 0.027 4.197 4.170 -0.001 0.000 0.284 10 I C 1.298 177.386 176.117 -0.049 0.000 1.114 10 I CA 0.521 61.816 61.300 -0.007 0.000 1.418 10 I CB 0.850 38.851 38.000 0.001 0.000 1.394 10 I HN 0.687 nan 8.210 nan 0.000 0.552 11 K N 4.998 125.352 120.400 -0.078 0.000 2.306 11 K HA 0.135 4.454 4.320 -0.001 0.000 0.200 11 K C 0.022 176.350 176.600 -0.453 0.000 1.083 11 K CA 0.445 56.571 56.287 -0.268 0.000 0.959 11 K CB 0.608 32.945 32.500 -0.271 0.000 0.994 11 K HN 0.591 nan 8.250 nan 0.000 0.492 12 H N -0.875 118.229 119.070 0.057 0.000 2.961 12 H HA 0.347 4.902 4.556 -0.001 0.000 0.371 12 H C -1.651 173.731 175.328 0.090 0.000 1.190 12 H CA -0.774 55.314 56.048 0.067 0.000 1.138 12 H CB 2.020 31.803 29.762 0.036 0.000 1.816 12 H HN -0.092 nan 8.280 nan 0.000 0.551 13 V N 2.756 122.826 119.914 0.260 0.000 2.577 13 V HA 0.533 4.652 4.120 -0.001 0.000 0.303 13 V C -1.051 175.124 176.094 0.135 0.000 1.042 13 V CA -0.492 61.909 62.300 0.168 0.000 0.872 13 V CB 1.739 33.627 31.823 0.108 0.000 0.998 13 V HN 0.703 nan 8.190 nan 0.000 0.423 14 R N 4.567 125.059 120.500 -0.013 0.000 2.744 14 R HA 0.889 5.228 4.340 -0.001 0.000 0.279 14 R C -1.040 174.999 176.300 -0.434 0.000 0.977 14 R CA -0.575 55.339 56.100 -0.310 0.000 0.906 14 R CB 2.355 32.285 30.300 -0.617 0.000 1.197 14 R HN 0.818 nan 8.270 nan 0.000 0.463 15 A N 2.258 124.773 122.820 -0.508 0.000 2.371 15 A HA 0.740 5.059 4.320 -0.001 0.000 0.311 15 A C -1.412 175.966 177.584 -0.344 0.000 1.068 15 A CA -0.621 51.267 52.037 -0.248 0.000 0.744 15 A CB 1.233 20.230 19.000 -0.004 0.000 1.239 15 A HN 0.585 nan 8.150 nan 0.000 0.435 16 W N 0.717 122.120 121.300 0.172 0.000 2.929 16 W HA 0.702 5.362 4.660 -0.001 0.000 0.345 16 W C -1.025 175.639 176.519 0.242 0.000 1.151 16 W CA -0.551 56.881 57.345 0.144 0.000 1.111 16 W CB 2.058 31.540 29.460 0.037 0.000 1.449 16 W HN 0.795 nan 8.180 nan 0.000 0.572 17 F N 0.926 121.063 119.950 0.312 0.000 2.654 17 F HA 0.763 5.290 4.527 -0.001 0.000 0.308 17 F C -1.376 174.512 175.800 0.146 0.000 1.108 17 F CA -1.528 56.586 58.000 0.189 0.000 0.957 17 F CB 0.752 39.839 39.000 0.145 0.000 1.309 17 F HN 0.224 nan 8.300 nan 0.000 0.446 18 I N 0.536 121.256 120.570 0.249 0.000 2.865 18 I HA 0.998 5.167 4.170 -0.001 0.000 0.302 18 I C 0.215 176.489 176.117 0.262 0.000 1.140 18 I CA -0.818 60.555 61.300 0.122 0.000 1.021 18 I CB 1.722 39.756 38.000 0.056 0.000 1.233 18 I HN 1.453 nan 8.210 nan 0.000 0.427 19 G N 2.382 111.309 108.800 0.212 0.000 2.698 19 G HA2 0.370 4.329 3.960 -0.001 0.000 0.233 19 G HA3 0.370 4.329 3.960 -0.001 0.000 0.233 19 G C 0.248 175.292 174.900 0.240 0.000 1.352 19 G CA 0.046 45.261 45.100 0.191 0.000 0.879 19 G HN 2.794 nan 8.290 nan 0.000 0.567 20 G N -2.647 106.241 108.800 0.146 0.000 2.757 20 G HA2 0.395 4.354 3.960 -0.001 0.000 0.638 20 G HA3 0.395 4.354 3.960 -0.001 0.000 0.638 20 G C 1.144 176.092 174.900 0.080 0.000 1.344 20 G CA 1.242 46.399 45.100 0.096 0.000 0.855 20 G HN 2.494 nan 8.290 nan 0.000 0.537 21 A N -1.052 121.789 122.820 0.034 0.000 2.172 21 A HA 0.343 4.662 4.320 -0.001 0.000 0.216 21 A C 2.244 179.858 177.584 0.049 0.000 1.154 21 A CA 2.769 54.824 52.037 0.030 0.000 0.701 21 A CB -0.524 18.477 19.000 0.003 0.000 0.789 21 A HN 2.296 nan 8.150 nan 0.000 0.465 22 T N -4.622 109.979 114.554 0.077 0.000 3.085 22 T HA 0.687 5.037 4.350 -0.001 0.000 0.264 22 T C 0.470 175.314 174.700 0.240 0.000 1.019 22 T CA 0.499 62.675 62.100 0.127 0.000 0.910 22 T CB 0.187 69.108 68.868 0.088 0.000 1.059 22 T HN 0.591 nan 8.240 nan 0.000 0.542 23 A N 0.912 123.878 122.820 0.243 0.000 3.434 23 A HA 0.746 5.065 4.320 -0.001 0.000 0.247 23 A C -1.010 176.649 177.584 0.125 0.000 1.075 23 A CA -0.851 51.311 52.037 0.209 0.000 0.737 23 A CB 0.653 19.829 19.000 0.293 0.000 1.412 23 A HN 0.327 nan 8.150 nan 0.000 0.691 24 E N 1.042 121.304 120.200 0.103 0.000 2.229 24 E HA 0.272 4.622 4.350 -0.001 0.000 0.283 24 E C -0.288 176.361 176.600 0.081 0.000 1.030 24 E CA -0.437 56.011 56.400 0.079 0.000 0.836 24 E CB 0.600 30.343 29.700 0.072 0.000 1.068 24 E HN 0.459 nan 8.360 nan 0.000 0.401 25 K N 2.964 123.402 120.400 0.063 0.000 2.382 25 K HA 0.111 4.430 4.320 -0.001 0.000 0.275 25 K C 0.437 177.070 176.600 0.054 0.000 1.009 25 K CA 0.991 57.311 56.287 0.054 0.000 0.970 25 K CB 0.333 32.856 32.500 0.038 0.000 0.934 25 K HN 0.783 nan 8.250 nan 0.000 0.479 26 G N 2.267 111.099 108.800 0.052 0.000 2.137 26 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.237 26 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.237 26 G C 0.633 175.573 174.900 0.067 0.000 1.002 26 G CA 0.376 45.509 45.100 0.055 0.000 0.702 26 G HN 0.792 nan 8.290 nan 0.000 0.515 27 A N -0.485 122.379 122.820 0.074 0.000 2.121 27 A HA 0.484 4.803 4.320 -0.001 0.000 0.218 27 A C 2.877 180.508 177.584 0.078 0.000 1.154 27 A CA 1.994 54.078 52.037 0.077 0.000 0.679 27 A CB -0.579 18.474 19.000 0.088 0.000 0.795 27 A HN 2.655 nan 8.150 nan 0.000 0.458 28 G N -1.338 107.510 108.800 0.079 0.000 2.583 28 G HA2 0.110 4.069 3.960 -0.001 0.000 0.292 28 G HA3 0.110 4.069 3.960 -0.001 0.000 0.292 28 G C 1.481 176.437 174.900 0.094 0.000 1.203 28 G CA 1.171 46.323 45.100 0.088 0.000 0.987 28 G HN 2.330 nan 8.290 nan 0.000 0.554 29 G N -1.611 107.261 108.800 0.120 0.000 2.536 29 G HA2 0.141 4.101 3.960 -0.001 0.000 0.280 29 G HA3 0.141 4.101 3.960 -0.001 0.000 0.280 29 G C 1.990 176.950 174.900 0.100 0.000 1.152 29 G CA 2.153 47.323 45.100 0.117 0.000 0.970 29 G HN 2.431 nan 8.290 nan 0.000 0.549 30 G N 0.150 108.911 108.800 -0.066 0.000 2.422 30 G HA2 0.160 4.120 3.960 -0.001 0.000 0.218 30 G HA3 0.160 4.120 3.960 -0.001 0.000 0.218 30 G C 0.684 175.503 174.900 -0.135 0.000 1.140 30 G CA 1.527 46.471 45.100 -0.261 0.000 0.775 30 G HN 0.853 nan 8.290 nan 0.000 0.545 31 D N -0.392 120.009 120.400 0.002 0.000 2.441 31 D HA 0.213 4.853 4.640 -0.001 0.000 0.221 31 D C 0.869 177.211 176.300 0.070 0.000 1.156 31 D CA -0.872 53.181 54.000 0.088 0.000 0.896 31 D CB 0.269 41.153 40.800 0.139 0.000 1.028 31 D HN 0.289 nan 8.370 nan 0.000 0.509 32 Y N 1.725 122.122 120.300 0.161 0.000 2.241 32 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 32 Y C 1.669 177.405 175.900 -0.273 0.000 1.166 32 Y CA 1.331 59.383 58.100 -0.080 0.000 1.203 32 Y CB -0.470 37.870 38.460 -0.199 0.000 0.977 32 Y HN 0.621 nan 8.280 nan 0.000 0.529 33 H N -1.878 117.302 119.070 0.183 0.000 2.539 33 H HA 0.065 4.620 4.556 -0.001 0.000 0.269 33 H C 0.198 175.481 175.328 -0.075 0.000 0.980 33 H CA 0.178 56.205 56.048 -0.035 0.000 1.152 33 H CB 0.116 29.855 29.762 -0.038 0.000 1.407 33 H HN 0.057 nan 8.280 nan 0.000 0.564 34 D N 1.678 122.117 120.400 0.064 0.000 2.741 34 D HA 0.036 4.676 4.640 -0.001 0.000 0.233 34 D C -0.206 176.100 176.300 0.011 0.000 1.160 34 D CA -0.186 53.839 54.000 0.042 0.000 1.003 34 D CB -0.058 40.786 40.800 0.073 0.000 1.064 34 D HN 0.201 nan 8.370 nan 0.000 0.503 35 Q N -0.128 119.644 119.800 -0.046 0.000 2.385 35 Q HA 0.635 4.975 4.340 -0.001 0.000 0.262 35 Q C 0.699 176.711 176.000 0.020 0.000 1.050 35 Q CA -1.013 54.773 55.803 -0.029 0.000 0.903 35 Q CB 0.713 29.317 28.738 -0.223 0.000 1.325 35 Q HN 0.305 nan 8.270 nan 0.000 0.485 36 G N -0.976 107.875 108.800 0.085 0.000 2.531 36 G HA2 0.521 4.481 3.960 -0.001 0.000 0.281 36 G HA3 0.521 4.481 3.960 -0.001 0.000 0.281 36 G C 0.002 174.946 174.900 0.072 0.000 1.382 36 G CA -0.110 45.032 45.100 0.071 0.000 1.045 36 G HN 0.478 nan 8.290 nan 0.000 0.533 37 G N -1.593 107.242 108.800 0.059 0.000 2.611 37 G HA2 0.313 4.272 3.960 -0.001 0.000 0.273 37 G HA3 0.313 4.272 3.960 -0.001 0.000 0.273 37 G C 0.299 175.246 174.900 0.078 0.000 1.305 37 G CA -0.015 45.116 45.100 0.053 0.000 1.010 37 G HN 0.743 nan 8.290 nan 0.000 0.509 38 N N -0.070 118.670 118.700 0.067 0.000 2.714 38 N HA -0.173 4.567 4.740 -0.001 0.000 0.252 38 N C -0.426 175.140 175.510 0.094 0.000 1.014 38 N CA 1.069 54.161 53.050 0.070 0.000 0.735 38 N CB -1.020 37.496 38.487 0.049 0.000 0.924 38 N HN 0.669 nan 8.380 nan 0.000 0.540 39 H N 0.164 119.243 119.070 0.015 0.000 2.489 39 H HA 0.100 4.655 4.556 -0.001 0.000 0.343 39 H C 1.339 176.646 175.328 -0.036 0.000 1.086 39 H CA -0.660 55.388 56.048 0.000 0.000 1.198 39 H CB 0.549 30.263 29.762 -0.080 0.000 1.490 39 H HN 0.353 nan 8.280 nan 0.000 0.504 40 W N 5.358 126.785 121.300 0.212 0.000 2.331 40 W HA -0.143 4.517 4.660 -0.001 0.000 0.291 40 W C 0.825 177.483 176.519 0.232 0.000 1.214 40 W CA 0.535 57.996 57.345 0.192 0.000 1.228 40 W CB -0.872 28.664 29.460 0.127 0.000 1.135 40 W HN 0.548 nan 8.180 nan 0.000 0.537 41 I N 1.437 121.308 120.570 -1.165 0.000 3.083 41 I HA -0.202 3.967 4.170 -0.001 0.000 0.273 41 I C 0.984 176.746 176.117 -0.593 0.000 1.297 41 I CA 1.852 62.311 61.300 -1.402 0.000 1.452 41 I CB -0.378 36.783 38.000 -1.398 0.000 1.078 41 I HN -0.123 nan 8.210 nan 0.000 0.484 42 D N -0.442 119.769 120.400 -0.315 0.000 2.513 42 D HA 0.002 4.641 4.640 -0.001 0.000 0.222 42 D C -0.073 176.185 176.300 -0.070 0.000 1.210 42 D CA -0.158 53.721 54.000 -0.203 0.000 0.825 42 D CB 0.160 40.862 40.800 -0.164 0.000 1.037 42 D HN 0.045 nan 8.370 nan 0.000 0.506 43 D N -0.072 120.337 120.400 0.016 0.000 2.483 43 D HA 0.090 4.730 4.640 -0.001 0.000 0.220 43 D C -0.348 176.093 176.300 0.235 0.000 1.173 43 D CA -0.119 53.957 54.000 0.126 0.000 0.964 43 D CB -0.562 40.346 40.800 0.179 0.000 1.046 43 D HN 0.234 nan 8.370 nan 0.000 0.517 44 H N 2.507 121.596 119.070 0.030 0.000 2.626 44 H HA -0.182 4.374 4.556 -0.001 0.000 0.317 44 H C -0.465 174.899 175.328 0.059 0.000 1.140 44 H CA 0.056 56.108 56.048 0.006 0.000 1.134 44 H CB -0.954 28.753 29.762 -0.091 0.000 1.486 44 H HN 0.325 nan 8.280 nan 0.000 0.417 45 I N 1.091 121.649 120.570 -0.021 0.000 2.441 45 I HA 0.266 4.436 4.170 -0.001 0.000 0.287 45 I C 1.356 177.409 176.117 -0.107 0.000 1.049 45 I CA 0.323 61.556 61.300 -0.111 0.000 1.381 45 I CB 0.641 38.529 38.000 -0.187 0.000 1.409 45 I HN 0.509 nan 8.210 nan 0.000 0.523 46 A N 5.879 128.659 122.820 -0.067 0.000 2.488 46 A HA 0.505 4.824 4.320 -0.001 0.000 0.249 46 A C 0.562 178.232 177.584 0.143 0.000 1.083 46 A CA 0.113 52.166 52.037 0.027 0.000 0.768 46 A CB -0.008 19.036 19.000 0.072 0.000 1.017 46 A HN 0.899 nan 8.150 nan 0.000 0.496 47 T N -0.865 113.786 114.554 0.161 0.000 2.762 47 T HA 0.662 5.011 4.350 -0.001 0.000 0.301 47 T C -2.619 172.137 174.700 0.093 0.000 1.299 47 T CA -0.905 61.358 62.100 0.271 0.000 1.005 47 T CB 1.619 70.706 68.868 0.364 0.000 1.377 47 T HN 0.241 nan 8.240 nan 0.000 0.504 48 P HA 0.066 nan 4.420 nan 0.000 0.234 48 P C 1.051 178.254 177.300 -0.162 0.000 1.167 48 P CA 0.656 63.694 63.100 -0.102 0.000 0.763 48 P CB 0.026 31.634 31.700 -0.154 0.000 0.835 49 M N -0.821 118.672 119.600 -0.177 0.000 2.367 49 M HA 0.053 4.533 4.480 -0.001 0.000 0.256 49 M C 1.747 178.058 176.300 0.018 0.000 1.091 49 M CA 0.709 55.934 55.300 -0.124 0.000 1.049 49 M CB -0.799 31.538 32.600 -0.438 0.000 1.406 49 M HN -0.023 nan 8.290 nan 0.000 0.498 50 S N 1.132 116.827 115.700 -0.007 0.000 2.547 50 S HA -0.126 4.343 4.470 -0.001 0.000 0.235 50 S C 1.537 176.024 174.600 -0.189 0.000 0.980 50 S CA 0.713 58.915 58.200 0.003 0.000 0.941 50 S CB -0.701 62.513 63.200 0.024 0.000 0.763 50 S HN 0.641 nan 8.310 nan 0.000 0.532 51 K N -0.451 119.634 120.400 -0.525 0.000 2.432 51 K HA 0.030 4.350 4.320 -0.001 0.000 0.196 51 K C -0.614 175.643 176.600 -0.572 0.000 1.038 51 K CA 0.194 55.859 56.287 -1.036 0.000 0.986 51 K CB -0.270 31.649 32.500 -0.967 0.000 0.782 51 K HN 0.389 nan 8.250 nan 0.000 0.485 52 Y N 1.546 121.780 120.300 -0.110 0.000 2.341 52 Y HA 0.238 4.788 4.550 -0.000 0.000 0.340 52 Y C 1.285 177.188 175.900 0.004 0.000 0.997 52 Y CA -1.495 56.606 58.100 0.003 0.000 1.149 52 Y CB 1.552 40.108 38.460 0.160 0.000 1.171 52 Y HN -0.114 nan 8.280 nan 0.000 0.494 53 R N 1.319 121.902 120.500 0.138 0.000 2.113 53 R HA -0.202 4.138 4.340 -0.001 0.000 0.244 53 R C 0.960 177.249 176.300 -0.019 0.000 1.142 53 R CA 2.294 58.433 56.100 0.065 0.000 0.953 53 R CB -0.265 30.066 30.300 0.052 0.000 0.860 53 R HN 0.721 nan 8.270 nan 0.000 0.438 54 D N -1.407 118.897 120.400 -0.160 0.000 2.350 54 D HA -0.129 4.511 4.640 -0.001 0.000 0.216 54 D C 0.329 176.281 176.300 -0.580 0.000 0.968 54 D CA 1.029 54.763 54.000 -0.442 0.000 0.894 54 D CB 0.085 40.445 40.800 -0.734 0.000 0.909 54 D HN 0.407 nan 8.370 nan 0.000 0.520 55 Y N -0.447 119.921 120.300 0.114 0.000 2.675 55 Y HA 0.207 4.756 4.550 -0.001 0.000 0.248 55 Y C 1.744 177.709 175.900 0.107 0.000 1.161 55 Y CA -0.687 57.501 58.100 0.146 0.000 1.203 55 Y CB 0.164 38.763 38.460 0.231 0.000 1.262 55 Y HN -0.100 nan 8.280 nan 0.000 0.544 56 E N 0.620 120.893 120.200 0.122 0.000 2.112 56 E HA -0.218 4.131 4.350 -0.001 0.000 0.190 56 E C 1.915 178.419 176.600 -0.160 0.000 0.979 56 E CA 1.127 57.519 56.400 -0.012 0.000 0.814 56 E CB 0.338 30.049 29.700 0.020 0.000 0.762 56 E HN 0.336 nan 8.360 nan 0.000 0.460 57 Q N 0.661 120.443 119.800 -0.030 0.000 2.096 57 Q HA 0.056 4.396 4.340 -0.001 0.000 0.197 57 Q C 0.163 176.157 176.000 -0.011 0.000 0.964 57 Q CA 0.830 56.639 55.803 0.010 0.000 0.838 57 Q CB 0.311 29.096 28.738 0.079 0.000 0.906 57 Q HN 0.084 nan 8.270 nan 0.000 0.444 58 S N -0.804 114.892 115.700 -0.006 0.000 2.532 58 S HA 0.443 4.912 4.470 -0.001 0.000 0.299 58 S C 0.100 174.618 174.600 -0.136 0.000 1.105 58 S CA -0.753 57.409 58.200 -0.063 0.000 1.018 58 S CB 0.919 64.090 63.200 -0.049 0.000 1.021 58 S HN 0.366 nan 8.310 nan 0.000 0.483 59 R N 2.443 122.749 120.500 -0.322 0.000 2.119 59 R HA 0.017 4.356 4.340 -0.001 0.000 0.222 59 R C 1.899 177.602 176.300 -0.994 0.000 1.088 59 R CA 0.940 56.565 56.100 -0.791 0.000 0.984 59 R CB -0.117 29.741 30.300 -0.735 0.000 0.884 59 R HN 0.715 nan 8.270 nan 0.000 0.447 60 Q N 0.137 119.636 119.800 -0.501 0.000 2.234 60 Q HA -0.147 4.193 4.340 -0.001 0.000 0.206 60 Q C 2.117 177.957 176.000 -0.266 0.000 0.980 60 Q CA 1.539 57.134 55.803 -0.347 0.000 0.869 60 Q CB -0.086 28.541 28.738 -0.185 0.000 0.912 60 Q HN 0.177 nan 8.270 nan 0.000 0.436 61 S N 0.728 116.319 115.700 -0.183 0.000 2.383 61 S HA -0.165 4.305 4.470 -0.001 0.000 0.229 61 S C 1.380 176.083 174.600 0.172 0.000 1.030 61 S CA 1.365 59.597 58.200 0.053 0.000 1.002 61 S CB -0.172 63.137 63.200 0.182 0.000 0.829 61 S HN 0.553 nan 8.310 nan 0.000 0.467 62 F N -0.145 119.832 119.950 0.045 0.000 2.693 62 F HA 0.616 5.142 4.527 -0.001 0.000 0.303 62 F C 1.116 176.831 175.800 -0.142 0.000 1.097 62 F CA -0.244 57.631 58.000 -0.208 0.000 1.330 62 F CB -0.541 38.209 39.000 -0.416 0.000 1.067 62 F HN 0.202 nan 8.300 nan 0.000 0.565 63 G N 1.699 110.399 108.800 -0.167 0.000 2.164 63 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.212 63 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.212 63 G C 0.684 175.517 174.900 -0.113 0.000 1.031 63 G CA 0.195 45.244 45.100 -0.085 0.000 0.730 63 G HN 0.599 nan 8.290 nan 0.000 0.501 64 I N 0.414 120.754 120.570 -0.383 0.000 3.083 64 I HA -0.044 4.125 4.170 -0.001 0.000 0.273 64 I C 1.639 177.701 176.117 -0.092 0.000 1.297 64 I CA 1.542 62.691 61.300 -0.251 0.000 1.452 64 I CB 0.044 37.695 38.000 -0.582 0.000 1.078 64 I HN 0.408 nan 8.210 nan 0.000 0.484 65 N N -0.118 118.531 118.700 -0.085 0.000 2.200 65 N HA -0.043 4.696 4.740 -0.001 0.000 0.224 65 N C 1.234 176.750 175.510 0.010 0.000 1.179 65 N CA 0.626 53.673 53.050 -0.006 0.000 0.877 65 N CB -0.531 37.942 38.487 -0.023 0.000 1.072 65 N HN 0.263 nan 8.380 nan 0.000 0.519 66 V N -1.526 118.387 119.914 -0.002 0.000 2.626 66 V HA 0.004 4.124 4.120 -0.001 0.000 0.252 66 V C 1.831 177.925 176.094 -0.001 0.000 1.067 66 V CA 0.914 63.214 62.300 -0.000 0.000 1.081 66 V CB -0.706 31.111 31.823 -0.009 0.000 0.686 66 V HN 0.161 nan 8.190 nan 0.000 0.468 67 L N 0.921 122.151 121.223 0.010 0.000 2.068 67 L HA 0.453 4.792 4.340 -0.001 0.000 0.204 67 L C 1.780 178.669 176.870 0.030 0.000 1.076 67 L CA 1.058 55.898 54.840 0.001 0.000 0.753 67 L CB -1.234 40.830 42.059 0.008 0.000 0.910 67 L HN 0.667 nan 8.230 nan 0.000 0.439 68 G N -0.077 108.769 108.800 0.076 0.000 2.642 68 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.231 68 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.231 68 G C -0.240 174.738 174.900 0.130 0.000 1.338 68 G CA -0.310 44.861 45.100 0.119 0.000 0.883 68 G HN 0.118 nan 8.290 nan 0.000 0.570 69 T N 0.827 115.482 114.554 0.168 0.000 2.795 69 T HA 0.540 4.890 4.350 -0.001 0.000 0.282 69 T C -0.008 174.816 174.700 0.206 0.000 0.980 69 T CA 0.020 62.208 62.100 0.146 0.000 1.012 69 T CB 1.531 70.464 68.868 0.109 0.000 0.936 69 T HN 1.102 nan 8.240 nan 0.000 0.457 70 L N 4.547 125.866 121.223 0.160 0.000 2.295 70 L HA 0.728 5.067 4.340 -0.001 0.000 0.285 70 L C -1.430 175.555 176.870 0.191 0.000 1.035 70 L CA -0.463 54.495 54.840 0.197 0.000 0.806 70 L CB 0.579 42.726 42.059 0.147 0.000 1.214 70 L HN 0.485 nan 8.230 nan 0.000 0.426 71 I N 5.699 126.434 120.570 0.275 0.000 2.418 71 I HA 0.479 4.649 4.170 -0.001 0.000 0.287 71 I C -0.725 175.609 176.117 0.361 0.000 1.008 71 I CA -0.366 61.129 61.300 0.326 0.000 1.104 71 I CB 1.991 40.223 38.000 0.387 0.000 1.264 71 I HN 0.272 nan 8.210 nan 0.000 0.438 72 V N 5.654 125.757 119.914 0.314 0.000 2.448 72 V HA 0.490 4.610 4.120 -0.001 0.000 0.295 72 V C -0.269 176.041 176.094 0.359 0.000 1.025 72 V CA -0.644 61.814 62.300 0.263 0.000 0.859 72 V CB 1.799 33.718 31.823 0.161 0.000 0.988 72 V HN 0.746 nan 8.190 nan 0.000 0.431 73 E N 3.799 124.217 120.200 0.364 0.000 2.199 73 E HA 0.644 4.994 4.350 -0.001 0.000 0.265 73 E C -1.741 175.027 176.600 0.279 0.000 0.882 73 E CA -0.500 56.149 56.400 0.415 0.000 0.759 73 E CB 2.209 32.267 29.700 0.597 0.000 1.148 73 E HN 0.465 nan 8.360 nan 0.000 0.412 74 V N 4.125 124.192 119.914 0.255 0.000 2.435 74 V HA 0.340 4.460 4.120 -0.001 0.000 0.290 74 V C -0.227 175.984 176.094 0.195 0.000 1.030 74 V CA -0.626 61.790 62.300 0.194 0.000 0.881 74 V CB 1.535 33.449 31.823 0.152 0.000 0.983 74 V HN 0.712 nan 8.190 nan 0.000 0.445 75 E N 3.063 123.374 120.200 0.185 0.000 2.176 75 E HA 0.697 5.047 4.350 -0.001 0.000 0.267 75 E C -0.297 176.377 176.600 0.123 0.000 0.893 75 E CA -0.553 55.952 56.400 0.174 0.000 0.761 75 E CB 1.877 31.709 29.700 0.220 0.000 1.133 75 E HN 0.852 nan 8.360 nan 0.000 0.409 76 A N 3.558 126.438 122.820 0.100 0.000 2.259 76 A HA 0.162 4.482 4.320 -0.001 0.000 0.278 76 A C 0.905 178.518 177.584 0.049 0.000 1.107 76 A CA -0.303 51.772 52.037 0.063 0.000 0.828 76 A CB 0.411 19.451 19.000 0.066 0.000 1.111 76 A HN 0.814 nan 8.150 nan 0.000 0.498 77 E N 0.667 120.881 120.200 0.023 0.000 2.268 77 E HA -0.142 4.208 4.350 -0.001 0.000 0.195 77 E C 0.583 177.202 176.600 0.032 0.000 0.995 77 E CA 1.106 57.515 56.400 0.014 0.000 0.836 77 E CB -0.145 29.555 29.700 -0.000 0.000 0.763 77 E HN 0.736 nan 8.360 nan 0.000 0.491 78 N N 0.074 118.798 118.700 0.040 0.000 2.295 78 N HA 0.001 4.741 4.740 -0.001 0.000 0.221 78 N C 0.024 175.564 175.510 0.050 0.000 1.129 78 N CA -0.038 53.037 53.050 0.040 0.000 0.836 78 N CB 0.354 38.863 38.487 0.036 0.000 1.040 78 N HN -0.167 nan 8.380 nan 0.000 0.494 79 R N -1.648 118.891 120.500 0.064 0.000 3.884 79 R HA -0.193 4.146 4.340 -0.001 0.000 0.464 79 R C -0.428 175.921 176.300 0.081 0.000 0.963 79 R CA 1.243 57.388 56.100 0.074 0.000 1.408 79 R CB -2.227 28.109 30.300 0.060 0.000 2.054 79 R HN 0.542 nan 8.270 nan 0.000 0.522 80 Q N 0.739 120.586 119.800 0.078 0.000 2.373 80 Q HA 0.374 4.714 4.340 -0.001 0.000 0.255 80 Q C 0.482 176.550 176.000 0.114 0.000 0.980 80 Q CA 0.956 56.811 55.803 0.086 0.000 0.882 80 Q CB 1.216 29.998 28.738 0.074 0.000 1.249 80 Q HN 0.358 nan 8.270 nan 0.000 0.438 81 T N -1.844 112.791 114.554 0.134 0.000 2.901 81 T HA 0.831 5.180 4.350 -0.001 0.000 0.293 81 T C -0.301 174.532 174.700 0.222 0.000 1.084 81 T CA -0.722 61.485 62.100 0.178 0.000 1.008 81 T CB 2.074 71.055 68.868 0.189 0.000 1.170 81 T HN 0.638 nan 8.240 nan 0.000 0.509 82 G N 0.503 109.465 108.800 0.271 0.000 2.659 82 G HA2 0.763 4.723 3.960 -0.001 0.000 0.296 82 G HA3 0.763 4.723 3.960 -0.001 0.000 0.296 82 G C -1.481 173.671 174.900 0.421 0.000 1.369 82 G CA -1.083 44.205 45.100 0.313 0.000 0.937 82 G HN 1.147 nan 8.290 nan 0.000 0.485 83 F N -0.727 119.359 119.950 0.227 0.000 2.745 83 F HA 0.932 5.458 4.527 -0.001 0.000 0.316 83 F C -0.510 175.421 175.800 0.218 0.000 1.155 83 F CA -1.032 57.097 58.000 0.215 0.000 0.937 83 F CB 1.485 40.606 39.000 0.202 0.000 1.361 83 F HN 1.152 nan 8.300 nan 0.000 0.472 84 A N 0.687 123.526 122.820 0.032 0.000 2.601 84 A HA 0.774 5.094 4.320 -0.001 0.000 0.291 84 A C -1.649 175.912 177.584 -0.037 0.000 1.075 84 A CA -0.239 51.651 52.037 -0.244 0.000 0.671 84 A CB 1.245 20.000 19.000 -0.407 0.000 1.277 84 A HN 2.155 nan 8.150 nan 0.000 0.417 85 V N -1.827 117.946 119.914 -0.235 0.000 2.962 85 V HA 1.016 5.135 4.120 -0.001 0.000 0.313 85 V C -0.249 175.665 176.094 -0.301 0.000 1.099 85 V CA 0.124 62.332 62.300 -0.154 0.000 0.971 85 V CB 1.272 33.015 31.823 -0.134 0.000 1.028 85 V HN 1.950 nan 8.190 nan 0.000 0.430 86 S N 1.049 116.672 115.700 -0.129 0.000 2.800 86 S HA 0.660 5.129 4.470 -0.001 0.000 0.293 86 S C -0.740 173.924 174.600 0.105 0.000 1.209 86 S CA -0.059 58.142 58.200 0.001 0.000 0.884 86 S CB 1.903 65.165 63.200 0.104 0.000 1.244 86 S HN 1.096 nan 8.310 nan 0.000 0.540 87 T N 1.823 116.531 114.554 0.257 0.000 2.770 87 T HA 0.743 5.093 4.350 -0.001 0.000 0.297 87 T C 0.411 175.158 174.700 0.079 0.000 0.997 87 T CA 0.300 62.506 62.100 0.177 0.000 0.949 87 T CB 0.903 69.912 68.868 0.235 0.000 0.941 87 T HN 1.005 nan 8.240 nan 0.000 0.457 88 A N 2.396 125.258 122.820 0.070 0.000 2.025 88 A HA 0.616 4.935 4.320 -0.001 0.000 0.162 88 A C 1.257 178.856 177.584 0.024 0.000 1.995 88 A CA 0.632 52.693 52.037 0.039 0.000 1.547 88 A CB -0.675 18.361 19.000 0.061 0.000 1.629 88 A HN 1.496 nan 8.150 nan 0.000 0.309 89 G N 0.458 109.296 108.800 0.062 0.000 2.596 89 G HA2 -0.411 3.549 3.960 -0.001 0.000 0.295 89 G HA3 -0.411 3.549 3.960 -0.001 0.000 0.295 89 G C 0.815 175.637 174.900 -0.131 0.000 1.240 89 G CA 1.296 46.398 45.100 0.004 0.000 0.985 89 G HN 0.888 nan 8.290 nan 0.000 0.555 90 E N -0.273 119.567 120.200 -0.600 0.000 2.085 90 E HA -0.086 4.264 4.350 -0.001 0.000 0.194 90 E C 2.860 179.459 176.600 -0.001 0.000 0.994 90 E CA 1.688 57.763 56.400 -0.542 0.000 0.801 90 E CB -0.186 29.027 29.700 -0.812 0.000 0.743 90 E HN 0.561 nan 8.360 nan 0.000 0.453 91 M N -0.379 119.203 119.600 -0.030 0.000 2.159 91 M HA -0.075 4.405 4.480 -0.001 0.000 0.263 91 M C 2.351 178.730 176.300 0.131 0.000 1.063 91 M CA 1.395 56.725 55.300 0.050 0.000 1.110 91 M CB -0.255 32.323 32.600 -0.036 0.000 1.374 91 M HN 0.241 nan 8.290 nan 0.000 0.411 92 G N -0.333 108.528 108.800 0.102 0.000 2.422 92 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.218 92 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.218 92 G C 1.493 176.494 174.900 0.168 0.000 1.146 92 G CA 0.940 46.116 45.100 0.128 0.000 0.769 92 G HN 0.466 nan 8.290 nan 0.000 0.547 93 C N -0.246 119.189 119.300 0.226 0.000 2.425 93 C HA 0.000 4.460 4.460 -0.001 0.000 0.277 93 C C 2.402 177.532 174.990 0.232 0.000 1.280 93 C CA 0.670 59.859 59.018 0.285 0.000 1.744 93 C CB -1.227 26.772 27.740 0.432 0.000 1.989 93 C HN 0.494 nan 8.230 nan 0.000 0.491 94 F N 1.609 121.551 119.950 -0.012 0.000 2.102 94 F HA -0.131 4.395 4.527 -0.001 0.000 0.298 94 F C 2.141 177.791 175.800 -0.250 0.000 1.105 94 F CA 1.743 59.411 58.000 -0.552 0.000 1.239 94 F CB -0.330 38.374 39.000 -0.494 0.000 0.991 94 F HN 0.139 nan 8.300 nan 0.000 0.474 95 I N -0.501 120.204 120.570 0.224 0.000 2.226 95 I HA -0.303 3.867 4.170 -0.001 0.000 0.245 95 I C 2.189 178.333 176.117 0.044 0.000 1.100 95 I CA 1.214 62.642 61.300 0.214 0.000 1.374 95 I CB -0.593 37.561 38.000 0.256 0.000 1.057 95 I HN 0.044 nan 8.210 nan 0.000 0.413 96 V N 0.385 120.304 119.914 0.009 0.000 2.323 96 V HA -0.189 3.930 4.120 -0.001 0.000 0.244 96 V C 2.392 178.390 176.094 -0.160 0.000 1.041 96 V CA 1.672 63.949 62.300 -0.039 0.000 1.025 96 V CB -0.592 31.235 31.823 0.007 0.000 0.656 96 V HN 0.387 nan 8.190 nan 0.000 0.451 97 E N 0.076 120.163 120.200 -0.187 0.000 2.158 97 E HA -0.097 4.252 4.350 -0.001 0.000 0.191 97 E C 1.721 178.067 176.600 -0.423 0.000 0.982 97 E CA 0.675 56.913 56.400 -0.271 0.000 0.823 97 E CB -0.025 29.654 29.700 -0.034 0.000 0.766 97 E HN 0.446 nan 8.360 nan 0.000 0.468 98 K N -0.750 119.341 120.400 -0.515 0.000 2.358 98 K HA 0.140 4.459 4.320 -0.001 0.000 0.200 98 K C 1.023 177.443 176.600 -0.300 0.000 1.030 98 K CA 0.191 56.142 56.287 -0.559 0.000 1.097 98 K CB 0.900 32.721 32.500 -1.132 0.000 0.862 98 K HN 0.326 nan 8.250 nan 0.000 0.534 99 H N -0.931 117.963 119.070 -0.294 0.000 1.997 99 H HA 0.216 4.772 4.556 -0.001 0.000 0.148 99 H C 1.466 176.725 175.328 -0.115 0.000 1.058 99 H CA -0.080 55.891 56.048 -0.128 0.000 1.092 99 H CB 0.333 30.131 29.762 0.059 0.000 0.873 99 H HN -0.138 nan 8.280 nan 0.000 0.301 100 L N 2.682 123.871 121.223 -0.056 0.000 2.265 100 L HA -0.178 4.162 4.340 -0.001 0.000 0.215 100 L C 2.207 179.026 176.870 -0.085 0.000 1.117 100 L CA 1.193 56.021 54.840 -0.020 0.000 0.782 100 L CB -0.662 41.401 42.059 0.007 0.000 0.914 100 L HN 0.536 nan 8.230 nan 0.000 0.441 101 N N 2.298 120.875 118.700 -0.205 0.000 2.192 101 N HA -0.283 4.456 4.740 -0.001 0.000 0.188 101 N C 1.793 177.161 175.510 -0.237 0.000 1.013 101 N CA 1.847 54.751 53.050 -0.243 0.000 0.863 101 N CB -0.581 37.585 38.487 -0.534 0.000 0.990 101 N HN 0.552 nan 8.380 nan 0.000 0.430 102 R N -0.355 119.909 120.500 -0.393 0.000 2.193 102 R HA -0.038 4.301 4.340 -0.001 0.000 0.229 102 R C 0.932 176.950 176.300 -0.470 0.000 1.110 102 R CA 1.171 56.991 56.100 -0.468 0.000 0.988 102 R CB -0.572 29.360 30.300 -0.612 0.000 0.871 102 R HN 0.197 nan 8.270 nan 0.000 0.458 103 F N 0.368 120.289 119.950 -0.048 0.000 2.714 103 F HA 0.323 4.849 4.527 -0.001 0.000 0.294 103 F C 1.841 177.612 175.800 -0.048 0.000 1.120 103 F CA -0.252 57.719 58.000 -0.048 0.000 1.398 103 F CB 0.040 39.000 39.000 -0.067 0.000 1.120 103 F HN -0.117 nan 8.300 nan 0.000 0.589 104 I N -0.399 120.220 120.570 0.081 0.000 2.385 104 I HA -0.036 4.133 4.170 -0.001 0.000 0.244 104 I C 0.562 176.688 176.117 0.015 0.000 1.089 104 I CA 0.426 61.753 61.300 0.046 0.000 1.410 104 I CB -0.274 37.749 38.000 0.039 0.000 1.117 104 I HN -0.113 nan 8.210 nan 0.000 0.429 105 E N 1.343 121.544 120.200 0.000 0.000 2.366 105 E HA 0.259 4.609 4.350 -0.001 0.000 0.266 105 E C 0.755 177.341 176.600 -0.023 0.000 1.015 105 E CA 0.685 57.080 56.400 -0.009 0.000 0.906 105 E CB 0.588 30.292 29.700 0.007 0.000 0.979 105 E HN 0.499 nan 8.360 nan 0.000 0.443 106 G N 2.928 111.710 108.800 -0.031 0.000 2.259 106 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.217 106 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.217 106 G C 0.265 175.152 174.900 -0.023 0.000 1.001 106 G CA -0.437 44.646 45.100 -0.029 0.000 0.627 106 G HN 0.339 nan 8.290 nan 0.000 0.501 107 K N 0.575 120.963 120.400 -0.020 0.000 2.168 107 K HA 0.474 4.794 4.320 -0.001 0.000 0.258 107 K C 0.862 177.439 176.600 -0.039 0.000 1.010 107 K CA -0.129 56.141 56.287 -0.028 0.000 0.929 107 K CB 1.127 33.610 32.500 -0.029 0.000 0.998 107 K HN 0.428 nan 8.250 nan 0.000 0.479 108 C N 1.346 120.613 119.300 -0.054 0.000 2.656 108 C HA 0.061 4.521 4.460 -0.001 0.000 0.391 108 C C 2.332 177.268 174.990 -0.090 0.000 1.300 108 C CA -0.475 58.508 59.018 -0.058 0.000 2.302 108 C CB -0.213 27.487 27.740 -0.066 0.000 2.655 108 C HN 0.622 nan 8.230 nan 0.000 0.656 109 V N 2.901 122.780 119.914 -0.057 0.000 3.026 109 V HA -0.025 4.095 4.120 -0.001 0.000 0.265 109 V C 1.793 177.706 176.094 -0.301 0.000 1.121 109 V CA 2.181 64.443 62.300 -0.063 0.000 1.142 109 V CB -1.349 30.532 31.823 0.096 0.000 0.730 109 V HN 1.016 nan 8.190 nan 0.000 0.503 110 S N -0.909 114.556 115.700 -0.392 0.000 2.548 110 S HA 0.068 4.538 4.470 -0.001 0.000 0.215 110 S C 0.806 175.072 174.600 -0.557 0.000 0.976 110 S CA 0.197 57.929 58.200 -0.780 0.000 0.908 110 S CB -0.350 62.542 63.200 -0.514 0.000 0.781 110 S HN 0.551 nan 8.310 nan 0.000 0.519 111 D N 1.997 122.190 120.400 -0.345 0.000 2.841 111 D HA 0.288 4.928 4.640 -0.001 0.000 0.244 111 D C 1.131 177.271 176.300 -0.267 0.000 1.228 111 D CA -0.030 53.823 54.000 -0.245 0.000 0.872 111 D CB -0.222 40.494 40.800 -0.140 0.000 1.082 111 D HN 0.466 nan 8.370 nan 0.000 0.457 112 I N 0.155 120.466 120.570 -0.431 0.000 2.142 112 I HA -0.282 3.888 4.170 -0.001 0.000 0.240 112 I C 2.308 178.287 176.117 -0.231 0.000 1.078 112 I CA 1.049 62.079 61.300 -0.451 0.000 1.343 112 I CB -0.066 37.377 38.000 -0.927 0.000 1.046 112 I HN -0.033 nan 8.210 nan 0.000 0.405 113 K N 0.347 120.635 120.400 -0.187 0.000 2.097 113 K HA -0.210 4.110 4.320 -0.001 0.000 0.206 113 K C 2.087 178.693 176.600 0.009 0.000 1.049 113 K CA 1.271 57.540 56.287 -0.030 0.000 0.933 113 K CB -0.300 32.192 32.500 -0.014 0.000 0.717 113 K HN 0.149 nan 8.250 nan 0.000 0.442 114 L N 1.543 122.737 121.223 -0.050 0.000 2.027 114 L HA -0.125 4.215 4.340 -0.001 0.000 0.206 114 L C 1.909 178.753 176.870 -0.043 0.000 1.074 114 L CA 1.559 56.374 54.840 -0.043 0.000 0.745 114 L CB -0.285 41.741 42.059 -0.055 0.000 0.898 114 L HN 0.112 nan 8.230 nan 0.000 0.433 115 I N -0.979 119.567 120.570 -0.040 0.000 2.286 115 I HA -0.317 3.852 4.170 -0.001 0.000 0.248 115 I C 2.506 178.603 176.117 -0.033 0.000 1.115 115 I CA 1.424 62.709 61.300 -0.025 0.000 1.392 115 I CB -0.557 37.437 38.000 -0.010 0.000 1.065 115 I HN 0.447 nan 8.210 nan 0.000 0.418 116 H N 1.018 120.034 119.070 -0.090 0.000 2.290 116 H HA -0.252 4.304 4.556 -0.001 0.000 0.298 116 H C 1.875 177.143 175.328 -0.099 0.000 1.087 116 H CA 2.345 58.353 56.048 -0.066 0.000 1.291 116 H CB -0.217 29.536 29.762 -0.015 0.000 1.369 116 H HN 0.296 nan 8.280 nan 0.000 0.492 117 D N -0.720 119.625 120.400 -0.093 0.000 2.144 117 D HA -0.145 4.495 4.640 -0.001 0.000 0.199 117 D C 2.063 178.207 176.300 -0.260 0.000 0.984 117 D CA 1.260 55.160 54.000 -0.165 0.000 0.834 117 D CB 0.034 40.790 40.800 -0.073 0.000 0.955 117 D HN 0.557 nan 8.370 nan 0.000 0.465 118 Q N -0.733 118.883 119.800 -0.307 0.000 2.123 118 Q HA -0.085 4.255 4.340 -0.001 0.000 0.199 118 Q C 2.304 177.830 176.000 -0.790 0.000 0.966 118 Q CA 0.850 56.322 55.803 -0.551 0.000 0.845 118 Q CB -0.070 28.311 28.738 -0.595 0.000 0.907 118 Q HN 0.449 nan 8.270 nan 0.000 0.439 119 M N 0.300 119.557 119.600 -0.573 0.000 2.117 119 M HA -0.161 4.319 4.480 -0.001 0.000 0.262 119 M C 2.140 178.201 176.300 -0.399 0.000 1.065 119 M CA 1.364 56.383 55.300 -0.468 0.000 1.114 119 M CB -0.269 32.176 32.600 -0.258 0.000 1.361 119 M HN 0.225 nan 8.290 nan 0.000 0.408 120 L N -0.543 120.453 121.223 -0.380 0.000 2.056 120 L HA -0.108 4.232 4.340 -0.001 0.000 0.207 120 L C 2.691 179.418 176.870 -0.238 0.000 1.078 120 L CA 1.344 56.001 54.840 -0.305 0.000 0.749 120 L CB -1.112 40.760 42.059 -0.313 0.000 0.901 120 L HN 0.395 nan 8.230 nan 0.000 0.433 121 G N -0.736 107.920 108.800 -0.240 0.000 2.408 121 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.217 121 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.217 121 G C 1.693 176.535 174.900 -0.097 0.000 1.150 121 G CA 0.677 45.685 45.100 -0.155 0.000 0.776 121 G HN 0.451 nan 8.290 nan 0.000 0.542 122 A N 0.470 123.185 122.820 -0.176 0.000 2.067 122 A HA 0.130 4.449 4.320 -0.001 0.000 0.217 122 A C 2.383 180.079 177.584 0.187 0.000 1.156 122 A CA 2.181 54.252 52.037 0.057 0.000 0.683 122 A CB -0.419 18.582 19.000 0.003 0.000 0.808 122 A HN 0.494 nan 8.150 nan 0.000 0.455 123 T N -4.188 110.283 114.554 -0.137 0.000 3.054 123 T HA 0.203 4.553 4.350 -0.001 0.000 0.255 123 T C 1.538 175.914 174.700 -0.541 0.000 1.035 123 T CA 0.566 62.355 62.100 -0.518 0.000 0.941 123 T CB -0.253 68.205 68.868 -0.684 0.000 1.026 123 T HN 0.281 nan 8.240 nan 0.000 0.533 124 M N 1.601 121.080 119.600 -0.202 0.000 2.144 124 M HA -0.133 4.346 4.480 -0.001 0.000 0.260 124 M C 1.926 178.191 176.300 -0.058 0.000 1.067 124 M CA 1.904 57.134 55.300 -0.116 0.000 1.095 124 M CB -0.320 32.267 32.600 -0.021 0.000 1.365 124 M HN 0.622 nan 8.290 nan 0.000 0.406 125 Y N -0.673 119.616 120.300 -0.017 0.000 2.616 125 Y HA -0.121 4.428 4.550 -0.001 0.000 0.296 125 Y C 1.041 177.030 175.900 0.148 0.000 1.154 125 Y CA 0.815 58.955 58.100 0.067 0.000 1.325 125 Y CB -0.985 37.541 38.460 0.109 0.000 1.007 125 Y HN 0.514 nan 8.280 nan 0.000 0.542 126 Y N -1.865 118.174 120.300 -0.435 0.000 2.729 126 Y HA 0.348 4.898 4.550 -0.001 0.000 0.266 126 Y C 1.595 177.377 175.900 -0.196 0.000 1.064 126 Y CA -0.331 57.576 58.100 -0.322 0.000 1.251 126 Y CB -0.617 37.553 38.460 -0.484 0.000 1.379 126 Y HN 0.059 nan 8.280 nan 0.000 0.569 127 S N 0.270 115.725 115.700 -0.408 0.000 2.461 127 S HA 0.204 4.674 4.470 -0.001 0.000 0.228 127 S C 1.945 176.475 174.600 -0.116 0.000 1.005 127 S CA 0.752 58.781 58.200 -0.286 0.000 0.942 127 S CB -0.861 62.144 63.200 -0.325 0.000 0.776 127 S HN 1.313 nan 8.310 nan 0.000 0.514 128 G N 1.874 110.625 108.800 -0.082 0.000 2.233 128 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.270 128 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.270 128 G C 0.322 175.202 174.900 -0.035 0.000 1.011 128 G CA 0.706 45.781 45.100 -0.043 0.000 0.762 128 G HN 2.043 nan 8.290 nan 0.000 0.511 129 S N -3.191 112.487 115.700 -0.037 0.000 3.477 129 S HA 0.342 4.812 4.470 -0.001 0.000 0.426 129 S C 1.640 176.247 174.600 0.012 0.000 0.874 129 S CA 1.155 59.353 58.200 -0.003 0.000 1.341 129 S CB -1.500 61.711 63.200 0.018 0.000 0.917 129 S HN 3.111 nan 8.310 nan 0.000 0.607 130 G N -0.075 108.734 108.800 0.015 0.000 2.423 130 G HA2 0.601 4.561 3.960 -0.001 0.000 0.684 130 G HA3 0.601 4.561 3.960 -0.001 0.000 0.684 130 G C 0.252 175.145 174.900 -0.010 0.000 1.309 130 G CA 0.684 45.805 45.100 0.035 0.000 0.950 130 G HN 2.743 nan 8.290 nan 0.000 0.587 131 G N -1.165 107.624 108.800 -0.018 0.000 2.632 131 G HA2 0.170 4.129 3.960 -0.001 0.000 0.224 131 G HA3 0.170 4.129 3.960 -0.001 0.000 0.224 131 G C 1.166 176.022 174.900 -0.074 0.000 1.341 131 G CA 0.705 45.756 45.100 -0.081 0.000 0.880 131 G HN 2.385 nan 8.290 nan 0.000 0.566 132 L N 0.235 121.408 121.223 -0.082 0.000 2.011 132 L HA -0.193 4.146 4.340 -0.001 0.000 0.225 132 L C 3.100 179.969 176.870 -0.001 0.000 1.084 132 L CA 3.596 58.407 54.840 -0.048 0.000 0.791 132 L CB -1.054 40.984 42.059 -0.035 0.000 0.898 132 L HN 1.027 nan 8.230 nan 0.000 0.440 133 V N -0.936 118.982 119.914 0.008 0.000 2.407 133 V HA -0.297 3.822 4.120 -0.001 0.000 0.248 133 V C 2.473 178.564 176.094 -0.006 0.000 1.055 133 V CA 2.019 64.327 62.300 0.014 0.000 1.049 133 V CB -0.655 31.144 31.823 -0.041 0.000 0.662 133 V HN 0.602 nan 8.190 nan 0.000 0.455 134 M N 0.751 120.351 119.600 -0.000 0.000 2.254 134 M HA -0.029 4.450 4.480 -0.001 0.000 0.265 134 M C 1.743 178.103 176.300 0.100 0.000 1.066 134 M CA 1.458 56.782 55.300 0.040 0.000 1.123 134 M CB -0.844 31.796 32.600 0.068 0.000 1.388 134 M HN 0.299 nan 8.290 nan 0.000 0.425 135 N N -0.620 118.137 118.700 0.095 0.000 2.120 135 N HA -0.115 4.624 4.740 -0.001 0.000 0.188 135 N C 1.543 177.131 175.510 0.130 0.000 1.024 135 N CA 2.037 55.183 53.050 0.159 0.000 0.852 135 N CB -0.835 37.691 38.487 0.065 0.000 1.003 135 N HN 0.391 nan 8.380 nan 0.000 0.424 136 T N 1.323 115.928 114.554 0.086 0.000 2.708 136 T HA 0.011 4.360 4.350 -0.001 0.000 0.266 136 T C 2.036 176.779 174.700 0.072 0.000 1.037 136 T CA 0.725 62.873 62.100 0.080 0.000 1.146 136 T CB -0.229 68.686 68.868 0.079 0.000 0.865 136 T HN 0.179 nan 8.240 nan 0.000 0.435 137 I N 1.210 121.814 120.570 0.057 0.000 2.226 137 I HA -0.173 3.996 4.170 -0.001 0.000 0.245 137 I C 2.651 178.836 176.117 0.113 0.000 1.100 137 I CA 0.952 62.284 61.300 0.053 0.000 1.374 137 I CB -0.365 37.635 38.000 0.000 0.000 1.057 137 I HN 0.198 nan 8.210 nan 0.000 0.413 138 S N -0.138 115.640 115.700 0.131 0.000 2.368 138 S HA -0.234 4.236 4.470 -0.001 0.000 0.225 138 S C 2.174 176.815 174.600 0.068 0.000 1.030 138 S CA 1.374 59.657 58.200 0.138 0.000 0.999 138 S CB -0.656 62.640 63.200 0.159 0.000 0.844 138 S HN 0.564 nan 8.310 nan 0.000 0.459 139 C N 1.467 120.794 119.300 0.045 0.000 2.432 139 C HA -0.044 4.416 4.460 -0.001 0.000 0.277 139 C C 2.655 177.659 174.990 0.022 0.000 1.249 139 C CA 0.827 59.834 59.018 -0.018 0.000 1.725 139 C CB -1.302 26.450 27.740 0.021 0.000 2.028 139 C HN 0.418 nan 8.230 nan 0.000 0.477 140 V N 0.785 120.740 119.914 0.068 0.000 2.287 140 V HA -0.227 3.893 4.120 -0.001 0.000 0.248 140 V C 2.156 178.314 176.094 0.106 0.000 1.053 140 V CA 2.664 65.015 62.300 0.085 0.000 1.027 140 V CB -0.915 30.954 31.823 0.077 0.000 0.646 140 V HN 0.621 nan 8.190 nan 0.000 0.447 141 D N -0.093 120.391 120.400 0.141 0.000 2.104 141 D HA -0.191 4.448 4.640 -0.001 0.000 0.194 141 D C 2.049 178.527 176.300 0.297 0.000 0.994 141 D CA 1.550 55.667 54.000 0.196 0.000 0.830 141 D CB -0.163 40.784 40.800 0.245 0.000 0.959 141 D HN 0.387 nan 8.370 nan 0.000 0.452 142 L N 0.010 121.364 121.223 0.218 0.000 2.017 142 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 142 L C 2.658 179.726 176.870 0.330 0.000 1.073 142 L CA 1.153 56.145 54.840 0.253 0.000 0.745 142 L CB -0.623 41.278 42.059 -0.264 0.000 0.894 142 L HN 0.106 nan 8.230 nan 0.000 0.432 143 A N 0.122 123.037 122.820 0.158 0.000 1.940 143 A HA -0.175 4.144 4.320 -0.001 0.000 0.219 143 A C 2.255 179.959 177.584 0.200 0.000 1.176 143 A CA 1.495 53.638 52.037 0.177 0.000 0.631 143 A CB -0.684 18.411 19.000 0.159 0.000 0.814 143 A HN 0.369 nan 8.150 nan 0.000 0.446 144 L N -2.907 118.404 121.223 0.147 0.000 2.093 144 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 144 L C 2.564 179.466 176.870 0.053 0.000 1.085 144 L CA 1.190 56.054 54.840 0.040 0.000 0.755 144 L CB -0.456 41.546 42.059 -0.095 0.000 0.904 144 L HN 0.604 nan 8.230 nan 0.000 0.435 145 W N 0.487 121.879 121.300 0.153 0.000 2.388 145 W HA -0.200 4.460 4.660 -0.001 0.000 0.294 145 W C 2.370 178.895 176.519 0.010 0.000 1.212 145 W CA 1.155 58.573 57.345 0.121 0.000 1.271 145 W CB -0.157 29.376 29.460 0.123 0.000 1.126 145 W HN 0.203 nan 8.180 nan 0.000 0.535 146 D N 0.087 120.676 120.400 0.315 0.000 2.097 146 D HA -0.205 4.434 4.640 -0.001 0.000 0.195 146 D C 2.045 178.426 176.300 0.135 0.000 0.989 146 D CA 1.363 55.461 54.000 0.163 0.000 0.827 146 D CB -0.356 40.626 40.800 0.303 0.000 0.966 146 D HN -0.022 nan 8.370 nan 0.000 0.456 147 L N -0.329 121.002 121.223 0.181 0.000 2.046 147 L HA -0.058 4.282 4.340 -0.001 0.000 0.208 147 L C 2.012 178.980 176.870 0.164 0.000 1.077 147 L CA 1.567 56.505 54.840 0.163 0.000 0.747 147 L CB -1.006 41.149 42.059 0.160 0.000 0.896 147 L HN 0.101 nan 8.230 nan 0.000 0.432 148 F N 0.535 120.483 119.950 -0.003 0.000 2.134 148 F HA -0.016 4.511 4.527 -0.001 0.000 0.299 148 F C 2.169 177.967 175.800 -0.004 0.000 1.097 148 F CA 1.429 59.410 58.000 -0.032 0.000 1.264 148 F CB -1.047 37.885 39.000 -0.113 0.000 1.001 148 F HN 0.138 nan 8.300 nan 0.000 0.479 149 G N -0.064 108.682 108.800 -0.090 0.000 2.402 149 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.216 149 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.216 149 G C 1.745 176.544 174.900 -0.168 0.000 1.162 149 G CA 0.567 45.530 45.100 -0.227 0.000 0.777 149 G HN 0.353 nan 8.290 nan 0.000 0.539 150 K N -0.056 120.305 120.400 -0.065 0.000 2.288 150 K HA 0.100 4.419 4.320 -0.001 0.000 0.201 150 K C 2.367 178.952 176.600 -0.025 0.000 1.048 150 K CA 0.379 56.654 56.287 -0.020 0.000 0.956 150 K CB 0.098 32.627 32.500 0.049 0.000 0.746 150 K HN 0.222 nan 8.250 nan 0.000 0.461 151 V N 0.446 120.337 119.914 -0.038 0.000 2.446 151 V HA -0.146 3.973 4.120 -0.001 0.000 0.244 151 V C 2.052 178.095 176.094 -0.085 0.000 1.039 151 V CA 1.167 63.453 62.300 -0.022 0.000 1.045 151 V CB 0.130 31.979 31.823 0.043 0.000 0.681 151 V HN 0.031 nan 8.190 nan 0.000 0.459 152 V N 0.269 120.056 119.914 -0.212 0.000 2.548 152 V HA 0.157 4.277 4.120 -0.001 0.000 0.249 152 V C 1.734 177.734 176.094 -0.157 0.000 1.055 152 V CA 1.580 63.736 62.300 -0.239 0.000 1.065 152 V CB -0.625 30.921 31.823 -0.462 0.000 0.681 152 V HN 0.773 nan 8.190 nan 0.000 0.462 153 G N 0.119 108.832 108.800 -0.144 0.000 2.164 153 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.212 153 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.212 153 G C -0.352 174.484 174.900 -0.107 0.000 1.031 153 G CA 0.135 45.179 45.100 -0.094 0.000 0.730 153 G HN 0.391 nan 8.290 nan 0.000 0.501 154 L N -0.687 120.445 121.223 -0.151 0.000 2.350 154 L HA 0.608 4.948 4.340 -0.001 0.000 0.260 154 L C -2.393 174.375 176.870 -0.169 0.000 1.015 154 L CA -2.694 52.050 54.840 -0.160 0.000 0.821 154 L CB 2.699 44.645 42.059 -0.190 0.000 1.370 154 L HN -0.123 nan 8.230 nan 0.000 0.416 155 P HA 0.115 nan 4.420 nan 0.000 0.278 155 P C 0.735 177.927 177.300 -0.179 0.000 1.238 155 P CA -0.422 62.616 63.100 -0.103 0.000 0.794 155 P CB 1.063 32.778 31.700 0.025 0.000 0.955 156 V N 2.351 122.099 119.914 -0.277 0.000 2.324 156 V HA -0.292 3.827 4.120 -0.001 0.000 0.250 156 V C 2.095 178.165 176.094 -0.040 0.000 1.060 156 V CA 2.300 64.425 62.300 -0.293 0.000 1.042 156 V CB -1.664 29.707 31.823 -0.753 0.000 0.650 156 V HN 0.671 nan 8.190 nan 0.000 0.450 157 Y N 1.081 121.500 120.300 0.199 0.000 2.315 157 Y HA -0.177 4.373 4.550 -0.001 0.000 0.288 157 Y C 2.173 178.065 175.900 -0.015 0.000 1.154 157 Y CA 1.562 59.689 58.100 0.045 0.000 1.229 157 Y CB -0.601 37.842 38.460 -0.029 0.000 0.980 157 Y HN 0.153 nan 8.280 nan 0.000 0.540 158 K N 0.497 120.568 120.400 -0.548 0.000 2.186 158 K HA 0.080 4.399 4.320 -0.001 0.000 0.202 158 K C 1.962 178.456 176.600 -0.176 0.000 1.052 158 K CA 1.001 57.022 56.287 -0.444 0.000 0.965 158 K CB -0.096 32.075 32.500 -0.549 0.000 0.746 158 K HN 0.374 nan 8.250 nan 0.000 0.457 159 L N 0.981 122.124 121.223 -0.134 0.000 2.141 159 L HA -0.123 4.216 4.340 -0.001 0.000 0.209 159 L C 1.990 178.876 176.870 0.026 0.000 1.094 159 L CA 0.903 55.729 54.840 -0.023 0.000 0.763 159 L CB -0.273 41.815 42.059 0.049 0.000 0.908 159 L HN 0.170 nan 8.230 nan 0.000 0.437 160 L N -0.633 120.576 121.223 -0.024 0.000 2.552 160 L HA 0.048 4.387 4.340 -0.001 0.000 0.227 160 L C 1.380 178.270 176.870 0.032 0.000 1.146 160 L CA 0.783 55.617 54.840 -0.010 0.000 0.858 160 L CB -0.298 41.725 42.059 -0.061 0.000 0.969 160 L HN 0.509 nan 8.230 nan 0.000 0.451 161 G N -1.057 107.758 108.800 0.025 0.000 2.198 161 G HA2 0.069 4.029 3.960 -0.001 0.000 0.156 161 G HA3 0.069 4.029 3.960 -0.001 0.000 0.156 161 G C 0.494 175.419 174.900 0.043 0.000 1.012 161 G CA -0.337 44.785 45.100 0.036 0.000 0.692 161 G HN 0.716 nan 8.290 nan 0.000 0.492 162 G N -0.814 108.019 108.800 0.056 0.000 2.746 162 G HA2 0.457 4.417 3.960 -0.001 0.000 0.685 162 G HA3 0.457 4.417 3.960 -0.001 0.000 0.685 162 G C 0.275 175.272 174.900 0.163 0.000 1.350 162 G CA 0.743 45.916 45.100 0.122 0.000 0.837 162 G HN 2.111 nan 8.290 nan 0.000 0.564 163 A N -0.636 122.308 122.820 0.206 0.000 2.388 163 A HA 0.724 5.044 4.320 -0.001 0.000 0.257 163 A C 1.577 179.159 177.584 -0.004 0.000 1.095 163 A CA 0.627 52.677 52.037 0.022 0.000 0.791 163 A CB 1.008 19.936 19.000 -0.121 0.000 1.029 163 A HN 2.344 nan 8.150 nan 0.000 0.489 164 V N -0.330 119.563 119.914 -0.035 0.000 3.483 164 V HA 0.397 4.517 4.120 -0.001 0.000 0.301 164 V C 0.316 176.385 176.094 -0.041 0.000 1.389 164 V CA 0.311 62.600 62.300 -0.018 0.000 1.101 164 V CB -1.553 30.274 31.823 0.006 0.000 0.971 164 V HN 0.948 nan 8.190 nan 0.000 0.434 165 R N -1.785 118.664 120.500 -0.085 0.000 2.643 165 R HA 0.492 4.832 4.340 -0.001 0.000 0.269 165 R C -0.901 175.296 176.300 -0.171 0.000 1.037 165 R CA -0.569 55.470 56.100 -0.102 0.000 0.894 165 R CB 1.104 31.346 30.300 -0.097 0.000 1.238 165 R HN -0.045 nan 8.270 nan 0.000 0.459 166 D N 0.963 121.260 120.400 -0.173 0.000 2.277 166 D HA -0.064 4.576 4.640 -0.001 0.000 0.208 166 D C -0.168 175.852 176.300 -0.466 0.000 0.962 166 D CA 1.366 55.185 54.000 -0.302 0.000 0.865 166 D CB 0.486 41.176 40.800 -0.183 0.000 0.939 166 D HN 0.647 nan 8.370 nan 0.000 0.510 167 E N -0.357 119.678 120.200 -0.275 0.000 2.392 167 E HA 0.479 4.828 4.350 -0.001 0.000 0.279 167 E C -1.050 175.443 176.600 -0.178 0.000 0.964 167 E CA -0.773 55.491 56.400 -0.227 0.000 0.777 167 E CB 1.562 31.205 29.700 -0.095 0.000 1.249 167 E HN -0.169 nan 8.360 nan 0.000 0.449 168 I N 2.238 122.700 120.570 -0.180 0.000 2.331 168 I HA 0.141 4.310 4.170 -0.001 0.000 0.292 168 I C -0.055 175.930 176.117 -0.221 0.000 0.998 168 I CA -0.700 60.439 61.300 -0.269 0.000 1.267 168 I CB 1.427 39.167 38.000 -0.434 0.000 1.386 168 I HN 0.486 nan 8.210 nan 0.000 0.476 169 Q N 5.763 125.444 119.800 -0.198 0.000 2.241 169 Q HA 0.622 4.962 4.340 -0.001 0.000 0.254 169 Q C -1.481 174.457 176.000 -0.103 0.000 0.917 169 Q CA -0.521 55.254 55.803 -0.046 0.000 0.919 169 Q CB 1.696 30.438 28.738 0.006 0.000 1.237 169 Q HN 0.392 nan 8.270 nan 0.000 0.434 170 F N 1.249 121.283 119.950 0.139 0.000 2.556 170 F HA 0.511 5.038 4.527 -0.001 0.000 0.327 170 F C -0.518 175.526 175.800 0.406 0.000 1.059 170 F CA -1.102 57.065 58.000 0.278 0.000 0.953 170 F CB 1.420 40.619 39.000 0.331 0.000 1.227 170 F HN 0.617 nan 8.300 nan 0.000 0.478 171 Y N 0.453 121.053 120.300 0.500 0.000 2.549 171 Y HA 0.906 5.456 4.550 -0.000 0.000 0.339 171 Y C -1.135 174.813 175.900 0.080 0.000 1.053 171 Y CA -2.067 56.163 58.100 0.215 0.000 1.105 171 Y CB 1.003 39.530 38.460 0.111 0.000 1.258 171 Y HN 0.685 nan 8.280 nan 0.000 0.478 172 A N 1.472 124.245 122.820 -0.079 0.000 2.342 172 A HA 0.699 5.019 4.320 -0.001 0.000 0.323 172 A C -0.877 176.657 177.584 -0.083 0.000 1.125 172 A CA -0.829 50.981 52.037 -0.379 0.000 0.785 172 A CB 0.794 19.176 19.000 -1.030 0.000 1.221 172 A HN 0.793 nan 8.150 nan 0.000 0.463 173 T N 1.384 115.871 114.554 -0.111 0.000 2.749 173 T HA 0.712 5.061 4.350 -0.001 0.000 0.287 173 T C 0.344 174.822 174.700 -0.369 0.000 0.970 173 T CA 0.416 62.486 62.100 -0.050 0.000 0.980 173 T CB 1.142 70.073 68.868 0.104 0.000 0.924 173 T HN 1.627 nan 8.240 nan 0.000 0.456 174 G N 0.786 109.216 108.800 -0.616 0.000 2.313 174 G HA2 0.488 4.448 3.960 -0.001 0.000 0.296 174 G HA3 0.488 4.448 3.960 -0.001 0.000 0.296 174 G C 0.103 174.532 174.900 -0.786 0.000 1.356 174 G CA -0.207 44.008 45.100 -1.475 0.000 0.833 174 G HN 0.634 nan 8.290 nan 0.000 0.552 175 A N -0.607 121.786 122.820 -0.713 0.000 2.238 175 A HA 0.382 4.701 4.320 -0.001 0.000 0.208 175 A C 1.041 178.549 177.584 -0.126 0.000 1.177 175 A CA 0.735 52.675 52.037 -0.162 0.000 0.804 175 A CB -0.083 18.968 19.000 0.084 0.000 0.823 175 A HN 0.272 nan 8.150 nan 0.000 0.482 176 R N -0.587 119.792 120.500 -0.202 0.000 2.748 176 R HA 0.245 4.584 4.340 -0.001 0.000 0.283 176 R C -2.582 173.669 176.300 -0.081 0.000 1.507 176 R CA -1.869 54.161 56.100 -0.116 0.000 1.666 176 R CB 0.085 30.317 30.300 -0.112 0.000 1.237 176 R HN 0.141 nan 8.270 nan 0.000 0.633 177 P HA -0.163 nan 4.420 nan 0.000 0.218 177 P C 0.948 178.211 177.300 -0.061 0.000 1.149 177 P CA 1.176 64.339 63.100 0.105 0.000 0.817 177 P CB 0.337 32.169 31.700 0.220 0.000 0.785 178 D N -0.100 120.227 120.400 -0.120 0.000 2.117 178 D HA -0.156 4.483 4.640 -0.001 0.000 0.197 178 D C 1.880 178.070 176.300 -0.184 0.000 0.987 178 D CA 1.217 55.091 54.000 -0.210 0.000 0.829 178 D CB -1.141 39.579 40.800 -0.133 0.000 0.961 178 D HN 0.208 nan 8.370 nan 0.000 0.460 179 L N 0.431 121.593 121.223 -0.102 0.000 2.156 179 L HA -0.005 4.335 4.340 -0.001 0.000 0.208 179 L C 2.861 179.727 176.870 -0.006 0.000 1.095 179 L CA 0.950 55.755 54.840 -0.060 0.000 0.770 179 L CB -0.474 41.560 42.059 -0.041 0.000 0.914 179 L HN 0.061 nan 8.230 nan 0.000 0.439 180 A N -0.152 122.688 122.820 0.034 0.000 1.933 180 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 180 A C 2.410 180.151 177.584 0.261 0.000 1.175 180 A CA 1.425 53.613 52.037 0.252 0.000 0.628 180 A CB -0.360 18.761 19.000 0.201 0.000 0.814 180 A HN 0.146 nan 8.150 nan 0.000 0.444 181 K N 0.779 121.082 120.400 -0.162 0.000 2.032 181 K HA -0.209 4.110 4.320 -0.001 0.000 0.209 181 K C 1.914 178.419 176.600 -0.159 0.000 1.048 181 K CA 2.065 58.083 56.287 -0.449 0.000 0.927 181 K CB -0.382 31.518 32.500 -0.999 0.000 0.712 181 K HN 0.827 nan 8.250 nan 0.000 0.441 182 E N -0.607 119.513 120.200 -0.133 0.000 2.347 182 E HA -0.114 4.236 4.350 -0.001 0.000 0.196 182 E C 1.846 178.409 176.600 -0.061 0.000 1.008 182 E CA 0.636 56.982 56.400 -0.091 0.000 0.852 182 E CB -0.202 29.447 29.700 -0.085 0.000 0.783 182 E HN 0.268 nan 8.360 nan 0.000 0.505 183 M N 0.076 119.666 119.600 -0.016 0.000 2.558 183 M HA 0.130 4.609 4.480 -0.001 0.000 0.255 183 M C 1.163 177.337 176.300 -0.210 0.000 1.113 183 M CA 1.100 56.362 55.300 -0.065 0.000 1.097 183 M CB 0.600 33.235 32.600 0.058 0.000 1.426 183 M HN 0.488 nan 8.290 nan 0.000 0.488 184 G N -0.096 108.620 108.800 -0.139 0.000 2.192 184 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.193 184 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.193 184 G C -0.016 174.777 174.900 -0.178 0.000 0.999 184 G CA -0.721 44.265 45.100 -0.190 0.000 0.659 184 G HN 0.283 nan 8.290 nan 0.000 0.503 185 F N 0.974 120.964 119.950 0.068 0.000 2.490 185 F HA 0.435 4.961 4.527 -0.001 0.000 0.336 185 F C 2.230 178.093 175.800 0.105 0.000 1.178 185 F CA 0.228 58.294 58.000 0.110 0.000 1.301 185 F CB 0.499 39.604 39.000 0.174 0.000 1.175 185 F HN 0.147 nan 8.300 nan 0.000 0.593 186 I N -1.124 119.493 120.570 0.079 0.000 3.419 186 I HA 0.442 4.611 4.170 -0.001 0.000 0.286 186 I C 0.702 176.282 176.117 -0.895 0.000 1.268 186 I CA 0.540 61.603 61.300 -0.395 0.000 1.414 186 I CB -0.437 37.160 38.000 -0.672 0.000 1.074 186 I HN 0.487 nan 8.210 nan 0.000 0.457 187 G N 0.021 108.336 108.800 -0.809 0.000 2.495 187 G HA2 0.548 4.508 3.960 -0.001 0.000 0.294 187 G HA3 0.548 4.508 3.960 -0.001 0.000 0.294 187 G C -1.514 172.986 174.900 -0.665 0.000 1.397 187 G CA -0.228 44.037 45.100 -1.391 0.000 0.790 187 G HN 0.285 nan 8.290 nan 0.000 0.486 188 G N -0.345 108.175 108.800 -0.466 0.000 2.719 188 G HA2 0.576 4.536 3.960 -0.001 0.000 0.298 188 G HA3 0.576 4.536 3.960 -0.001 0.000 0.298 188 G C -1.175 173.671 174.900 -0.090 0.000 1.433 188 G CA -0.578 44.511 45.100 -0.018 0.000 1.034 188 G HN 0.548 nan 8.290 nan 0.000 0.517 189 K N 2.591 122.976 120.400 -0.025 0.000 2.240 189 K HA 0.628 4.947 4.320 -0.001 0.000 0.271 189 K C -0.079 176.522 176.600 0.003 0.000 1.018 189 K CA -0.531 55.719 56.287 -0.062 0.000 0.874 189 K CB 0.897 33.431 32.500 0.056 0.000 1.098 189 K HN 0.455 nan 8.250 nan 0.000 0.458 190 M N 5.696 125.300 119.600 0.007 0.000 2.472 190 M HA 0.439 4.919 4.480 -0.001 0.000 0.331 190 M C -2.231 174.134 176.300 0.109 0.000 1.170 190 M CA -2.175 53.157 55.300 0.053 0.000 1.009 190 M CB 1.915 34.551 32.600 0.060 0.000 1.672 190 M HN 0.460 nan 8.290 nan 0.000 0.453 191 P HA 0.205 nan 4.420 nan 0.000 0.286 191 P C -0.879 176.352 177.300 -0.114 0.000 1.261 191 P CA -0.399 62.749 63.100 0.080 0.000 0.821 191 P CB 0.867 32.642 31.700 0.126 0.000 1.013 192 T N -0.965 113.563 114.554 -0.043 0.000 2.904 192 T HA 0.239 4.589 4.350 -0.001 0.000 0.290 192 T C 0.855 175.400 174.700 -0.259 0.000 1.018 192 T CA -0.261 61.827 62.100 -0.020 0.000 1.075 192 T CB 0.427 69.389 68.868 0.156 0.000 0.986 192 T HN 0.422 nan 8.240 nan 0.000 0.523 193 H N -0.265 118.793 119.070 -0.019 0.000 3.046 193 H HA 0.212 4.768 4.556 -0.001 0.000 0.262 193 H C -0.595 174.348 175.328 -0.640 0.000 1.044 193 H CA -0.255 55.604 56.048 -0.313 0.000 1.209 193 H CB 0.425 29.898 29.762 -0.481 0.000 1.507 193 H HN 0.624 nan 8.280 nan 0.000 0.507 194 W N 0.635 122.113 121.300 0.297 0.000 2.781 194 W HA 0.572 5.232 4.660 0.001 0.000 0.345 194 W C 0.488 177.036 176.519 0.049 0.000 1.085 194 W CA -0.869 56.580 57.345 0.174 0.000 1.198 194 W CB 1.411 30.970 29.460 0.165 0.000 1.423 194 W HN -0.042 nan 8.180 nan 0.000 0.532 195 G N 0.533 109.316 108.800 -0.029 0.000 3.108 195 G HA2 0.492 4.452 3.960 -0.001 0.000 0.268 195 G HA3 0.492 4.452 3.960 -0.001 0.000 0.268 195 G C -2.329 172.058 174.900 -0.855 0.000 1.361 195 G CA -1.473 43.425 45.100 -0.337 0.000 1.047 195 G HN 0.157 nan 8.290 nan 0.000 0.540 196 P HA -0.196 nan 4.420 nan 0.000 0.216 196 P C 1.534 178.692 177.300 -0.237 0.000 1.154 196 P CA 1.795 64.448 63.100 -0.746 0.000 0.865 196 P CB -0.059 31.450 31.700 -0.317 0.000 0.789 197 H N -1.779 117.196 119.070 -0.159 0.000 2.518 197 H HA -0.016 4.539 4.556 -0.001 0.000 0.289 197 H C 0.823 176.165 175.328 0.024 0.000 1.051 197 H CA 1.027 57.045 56.048 -0.050 0.000 1.280 197 H CB -1.075 28.657 29.762 -0.050 0.000 1.380 197 H HN 0.203 nan 8.280 nan 0.000 0.566 198 D N 1.009 121.200 120.400 -0.349 0.000 2.349 198 D HA 0.100 4.740 4.640 -0.001 0.000 0.215 198 D C 1.538 177.845 176.300 0.012 0.000 1.016 198 D CA 0.885 54.809 54.000 -0.126 0.000 0.870 198 D CB 0.330 41.110 40.800 -0.033 0.000 0.917 198 D HN 0.586 nan 8.370 nan 0.000 0.524 199 G N 2.017 110.871 108.800 0.089 0.000 2.574 199 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.282 199 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.282 199 G C 0.659 175.667 174.900 0.180 0.000 1.257 199 G CA 0.395 45.593 45.100 0.164 0.000 0.956 199 G HN 0.152 nan 8.290 nan 0.000 0.560 200 D N 0.594 121.042 120.400 0.079 0.000 2.178 200 D HA 0.007 4.647 4.640 -0.001 0.000 0.201 200 D C 2.758 179.059 176.300 0.001 0.000 0.980 200 D CA 1.765 55.785 54.000 0.033 0.000 0.842 200 D CB -0.482 40.324 40.800 0.010 0.000 0.948 200 D HN 0.708 nan 8.370 nan 0.000 0.472 201 A N 1.233 124.031 122.820 -0.035 0.000 1.902 201 A HA -0.042 4.278 4.320 -0.001 0.000 0.217 201 A C 2.425 179.898 177.584 -0.186 0.000 1.181 201 A CA 1.974 53.935 52.037 -0.127 0.000 0.623 201 A CB -1.038 17.853 19.000 -0.182 0.000 0.818 201 A HN 0.300 nan 8.150 nan 0.000 0.443 202 G N -0.018 108.731 108.800 -0.085 0.000 2.418 202 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.217 202 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.217 202 G C 1.524 176.542 174.900 0.197 0.000 1.158 202 G CA 1.114 46.244 45.100 0.049 0.000 0.771 202 G HN 0.480 nan 8.290 nan 0.000 0.545 203 I N 0.059 120.716 120.570 0.145 0.000 2.202 203 I HA -0.131 4.039 4.170 -0.001 0.000 0.242 203 I C 2.817 178.971 176.117 0.061 0.000 1.091 203 I CA 1.235 62.566 61.300 0.052 0.000 1.368 203 I CB -0.254 37.696 38.000 -0.084 0.000 1.058 203 I HN 0.122 nan 8.210 nan 0.000 0.410 204 R N 1.552 122.065 120.500 0.022 0.000 2.091 204 R HA -0.209 4.130 4.340 -0.001 0.000 0.238 204 R C 2.254 178.570 176.300 0.026 0.000 1.136 204 R CA 1.706 57.817 56.100 0.019 0.000 0.959 204 R CB -0.053 30.236 30.300 -0.018 0.000 0.856 204 R HN 0.274 nan 8.270 nan 0.000 0.437 205 K N -0.090 120.303 120.400 -0.011 0.000 2.025 205 K HA -0.108 4.212 4.320 -0.001 0.000 0.207 205 K C 1.763 178.483 176.600 0.199 0.000 1.049 205 K CA 1.560 57.868 56.287 0.034 0.000 0.933 205 K CB -0.053 32.353 32.500 -0.157 0.000 0.714 205 K HN 0.254 nan 8.250 nan 0.000 0.438 206 D N 0.491 121.071 120.400 0.300 0.000 2.183 206 D HA -0.070 4.569 4.640 -0.001 0.000 0.203 206 D C 1.776 178.180 176.300 0.172 0.000 0.969 206 D CA 0.906 55.090 54.000 0.308 0.000 0.842 206 D CB 0.063 41.076 40.800 0.354 0.000 0.957 206 D HN 0.183 nan 8.370 nan 0.000 0.484 207 A N 1.029 123.933 122.820 0.139 0.000 1.929 207 A HA 0.034 4.353 4.320 -0.001 0.000 0.216 207 A C 2.290 179.877 177.584 0.005 0.000 1.176 207 A CA 1.688 53.799 52.037 0.123 0.000 0.628 207 A CB -0.398 18.708 19.000 0.177 0.000 0.816 207 A HN 0.214 nan 8.150 nan 0.000 0.444 208 A N -0.504 122.323 122.820 0.010 0.000 1.930 208 A HA -0.083 4.236 4.320 -0.001 0.000 0.217 208 A C 2.223 179.750 177.584 -0.095 0.000 1.175 208 A CA 1.687 53.687 52.037 -0.063 0.000 0.627 208 A CB -0.524 18.471 19.000 -0.009 0.000 0.815 208 A HN 0.623 nan 8.150 nan 0.000 0.443 209 M N -0.228 119.369 119.600 -0.006 0.000 2.117 209 M HA -0.124 4.356 4.480 -0.001 0.000 0.262 209 M C 1.826 178.094 176.300 -0.054 0.000 1.065 209 M CA 1.964 57.273 55.300 0.014 0.000 1.114 209 M CB -0.208 32.464 32.600 0.121 0.000 1.361 209 M HN 0.198 nan 8.290 nan 0.000 0.408 210 V N 1.001 120.863 119.914 -0.086 0.000 2.307 210 V HA -0.222 3.898 4.120 -0.001 0.000 0.245 210 V C 2.765 178.653 176.094 -0.344 0.000 1.045 210 V CA 1.859 64.080 62.300 -0.133 0.000 1.024 210 V CB -1.485 30.308 31.823 -0.049 0.000 0.651 210 V HN 0.660 nan 8.190 nan 0.000 0.449 211 A N 0.278 122.654 122.820 -0.740 0.000 1.908 211 A HA -0.346 3.974 4.320 -0.001 0.000 0.218 211 A C 2.034 179.371 177.584 -0.412 0.000 1.181 211 A CA 2.425 53.814 52.037 -1.080 0.000 0.627 211 A CB -0.805 17.426 19.000 -1.281 0.000 0.818 211 A HN 0.640 nan 8.150 nan 0.000 0.445 212 D N -1.112 119.135 120.400 -0.255 0.000 2.104 212 D HA -0.173 4.466 4.640 -0.001 0.000 0.194 212 D C 1.904 178.149 176.300 -0.091 0.000 0.994 212 D CA 1.695 55.618 54.000 -0.128 0.000 0.830 212 D CB -0.139 40.613 40.800 -0.080 0.000 0.959 212 D HN 0.266 nan 8.370 nan 0.000 0.452 213 M N -0.119 119.434 119.600 -0.079 0.000 2.319 213 M HA -0.010 4.470 4.480 -0.001 0.000 0.265 213 M C 2.123 178.419 176.300 -0.007 0.000 1.068 213 M CA 0.737 56.018 55.300 -0.031 0.000 1.118 213 M CB -0.666 31.937 32.600 0.006 0.000 1.395 213 M HN 0.048 nan 8.290 nan 0.000 0.435 214 R N 0.916 121.398 120.500 -0.031 0.000 2.115 214 R HA -0.131 4.209 4.340 -0.001 0.000 0.226 214 R C 1.858 178.173 176.300 0.026 0.000 1.100 214 R CA 1.620 57.739 56.100 0.031 0.000 0.980 214 R CB -0.374 29.957 30.300 0.052 0.000 0.875 214 R HN 0.221 nan 8.270 nan 0.000 0.445 215 E N 0.451 120.642 120.200 -0.015 0.000 2.047 215 E HA -0.099 4.250 4.350 -0.001 0.000 0.191 215 E C 1.477 178.066 176.600 -0.018 0.000 0.987 215 E CA 1.672 58.068 56.400 -0.008 0.000 0.799 215 E CB 0.066 29.752 29.700 -0.024 0.000 0.752 215 E HN 0.370 nan 8.360 nan 0.000 0.449 216 K N -0.782 119.596 120.400 -0.037 0.000 2.057 216 K HA -0.044 4.276 4.320 -0.001 0.000 0.206 216 K C 2.198 178.746 176.600 -0.085 0.000 1.050 216 K CA 1.379 57.631 56.287 -0.058 0.000 0.935 216 K CB -0.121 32.337 32.500 -0.070 0.000 0.715 216 K HN 0.231 nan 8.250 nan 0.000 0.439 217 C N 0.238 119.489 119.300 -0.082 0.000 2.563 217 C HA 0.255 4.715 4.460 -0.001 0.000 0.268 217 C C 1.137 176.107 174.990 -0.034 0.000 1.365 217 C CA 0.056 58.987 59.018 -0.143 0.000 1.754 217 C CB -0.980 26.667 27.740 -0.154 0.000 1.932 217 C HN 0.721 nan 8.230 nan 0.000 0.536 218 G N 1.425 110.240 108.800 0.025 0.000 2.655 218 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.680 218 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.680 218 G C -1.947 173.017 174.900 0.107 0.000 1.302 218 G CA -0.029 45.103 45.100 0.053 0.000 0.872 218 G HN 0.027 nan 8.290 nan 0.000 0.540 219 P HA 0.137 nan 4.420 nan 0.000 0.230 219 P C 0.546 177.931 177.300 0.141 0.000 1.168 219 P CA 1.354 64.522 63.100 0.113 0.000 0.793 219 P CB 0.310 32.060 31.700 0.084 0.000 0.851 220 D N -0.958 119.525 120.400 0.138 0.000 2.346 220 D HA 0.029 4.668 4.640 -0.001 0.000 0.206 220 D C 0.372 176.749 176.300 0.128 0.000 1.001 220 D CA 0.016 54.100 54.000 0.140 0.000 0.871 220 D CB -0.185 40.665 40.800 0.084 0.000 0.943 220 D HN 0.154 nan 8.370 nan 0.000 0.518 221 F N 2.097 122.040 119.950 -0.011 0.000 2.467 221 F HA 0.146 4.672 4.527 -0.001 0.000 0.362 221 F C -0.074 175.764 175.800 0.063 0.000 1.090 221 F CA -1.073 56.881 58.000 -0.077 0.000 1.202 221 F CB 0.465 39.437 39.000 -0.048 0.000 1.113 221 F HN -0.181 nan 8.300 nan 0.000 0.541 222 W N 7.662 128.596 121.300 -0.610 0.000 2.218 222 W HA 0.435 5.094 4.660 -0.001 0.000 0.326 222 W C -0.818 175.369 176.519 -0.554 0.000 1.276 222 W CA -1.091 55.945 57.345 -0.515 0.000 1.210 222 W CB 0.122 29.245 29.460 -0.562 0.000 1.143 222 W HN 0.325 nan 8.180 nan 0.000 0.563 223 L N 4.019 125.166 121.223 -0.127 0.000 2.386 223 L HA 0.521 4.861 4.340 -0.001 0.000 0.271 223 L C -0.414 176.258 176.870 -0.331 0.000 0.993 223 L CA -0.973 53.770 54.840 -0.161 0.000 0.819 223 L CB 1.539 43.589 42.059 -0.014 0.000 1.294 223 L HN 0.225 nan 8.230 nan 0.000 0.414 224 M N 3.608 122.954 119.600 -0.424 0.000 2.631 224 M HA 0.601 5.081 4.480 -0.001 0.000 0.288 224 M C -1.139 174.990 176.300 -0.285 0.000 1.260 224 M CA -0.104 54.827 55.300 -0.615 0.000 0.842 224 M CB 2.493 34.259 32.600 -1.391 0.000 1.743 224 M HN 0.283 nan 8.290 nan 0.000 0.461 225 L N 0.802 121.925 121.223 -0.167 0.000 2.362 225 L HA 0.540 4.880 4.340 -0.001 0.000 0.275 225 L C -1.060 175.899 176.870 0.148 0.000 0.998 225 L CA -0.662 54.194 54.840 0.026 0.000 0.820 225 L CB 1.823 43.928 42.059 0.076 0.000 1.270 225 L HN 0.623 nan 8.230 nan 0.000 0.415 226 D N 1.747 122.268 120.400 0.201 0.000 2.193 226 D HA 0.246 4.886 4.640 -0.001 0.000 0.244 226 D C -0.214 176.260 176.300 0.291 0.000 1.064 226 D CA -0.398 53.786 54.000 0.307 0.000 0.845 226 D CB 2.058 43.073 40.800 0.358 0.000 1.148 226 D HN 0.592 nan 8.370 nan 0.000 0.464 227 C N 2.988 122.484 119.300 0.327 0.000 3.243 227 C HA 0.144 4.603 4.460 -0.001 0.000 0.286 227 C C 0.508 175.718 174.990 0.366 0.000 1.373 227 C CA -0.967 58.232 59.018 0.302 0.000 1.749 227 C CB -1.997 25.902 27.740 0.265 0.000 2.313 227 C HN 0.881 nan 8.230 nan 0.000 0.644 228 W N 2.445 123.864 121.300 0.199 0.000 7.770 228 W HA -0.307 4.352 4.660 -0.001 0.000 0.420 228 W C 0.918 177.515 176.519 0.129 0.000 1.677 228 W CA 1.054 58.517 57.345 0.197 0.000 1.245 228 W CB -1.349 28.216 29.460 0.174 0.000 2.908 228 W HN 0.621 nan 8.180 nan 0.000 1.678 229 M N -0.609 119.023 119.600 0.054 0.000 2.811 229 M HA -0.382 4.098 4.480 -0.001 0.000 0.183 229 M C 1.460 177.758 176.300 -0.003 0.000 0.618 229 M CA 1.518 56.784 55.300 -0.057 0.000 0.633 229 M CB -2.261 30.153 32.600 -0.311 0.000 2.305 229 M HN 0.405 nan 8.290 nan 0.000 0.472 230 S N -1.701 114.061 115.700 0.102 0.000 2.593 230 S HA 0.149 4.619 4.470 -0.001 0.000 0.217 230 S C 0.632 175.255 174.600 0.037 0.000 0.966 230 S CA 0.098 58.350 58.200 0.087 0.000 0.914 230 S CB 0.331 63.623 63.200 0.154 0.000 0.776 230 S HN 0.726 nan 8.310 nan 0.000 0.523 231 Q N 0.822 120.651 119.800 0.048 0.000 2.990 231 Q HA 0.599 4.939 4.340 -0.001 0.000 0.255 231 Q C -1.502 174.505 176.000 0.012 0.000 1.040 231 Q CA -1.116 54.716 55.803 0.049 0.000 0.897 231 Q CB 0.586 29.452 28.738 0.215 0.000 1.429 231 Q HN 0.451 nan 8.270 nan 0.000 0.497 232 D N -1.686 118.748 120.400 0.057 0.000 2.531 232 D HA 0.226 4.866 4.640 -0.001 0.000 0.244 232 D C 0.473 176.800 176.300 0.044 0.000 1.090 232 D CA -0.847 53.162 54.000 0.016 0.000 0.989 232 D CB 0.736 41.547 40.800 0.017 0.000 1.433 232 D HN 0.203 nan 8.370 nan 0.000 0.492 233 V N 0.583 120.497 119.914 0.000 0.000 2.282 233 V HA -0.280 3.840 4.120 -0.001 0.000 0.249 233 V C 2.255 178.379 176.094 0.051 0.000 1.057 233 V CA 2.529 64.834 62.300 0.008 0.000 1.032 233 V CB -1.173 30.644 31.823 -0.010 0.000 0.645 233 V HN 0.743 nan 8.190 nan 0.000 0.447 234 N N -0.567 118.171 118.700 0.064 0.000 2.058 234 N HA -0.245 4.494 4.740 -0.001 0.000 0.191 234 N C 1.863 177.431 175.510 0.097 0.000 1.037 234 N CA 1.946 55.037 53.050 0.069 0.000 0.848 234 N CB -0.422 38.106 38.487 0.068 0.000 1.021 234 N HN 0.537 nan 8.380 nan 0.000 0.422 235 Y N 0.591 120.909 120.300 0.029 0.000 2.145 235 Y HA -0.089 4.461 4.550 -0.001 0.000 0.286 235 Y C 2.293 178.232 175.900 0.065 0.000 1.145 235 Y CA 1.898 60.027 58.100 0.047 0.000 1.148 235 Y CB -0.727 37.764 38.460 0.050 0.000 0.981 235 Y HN 0.209 nan 8.280 nan 0.000 0.507 236 A N -1.097 121.824 122.820 0.168 0.000 1.933 236 A HA -0.185 4.135 4.320 -0.001 0.000 0.218 236 A C 2.222 179.838 177.584 0.053 0.000 1.175 236 A CA 2.214 54.317 52.037 0.108 0.000 0.628 236 A CB -1.252 17.816 19.000 0.113 0.000 0.814 236 A HN 0.497 nan 8.150 nan 0.000 0.444 237 T N -0.153 114.438 114.554 0.062 0.000 2.777 237 T HA -0.108 4.242 4.350 -0.001 0.000 0.266 237 T C 1.939 176.712 174.700 0.123 0.000 1.040 237 T CA 1.710 63.878 62.100 0.113 0.000 1.141 237 T CB -0.152 68.768 68.868 0.087 0.000 0.868 237 T HN 0.550 nan 8.240 nan 0.000 0.444 238 K N 0.418 120.811 120.400 -0.011 0.000 2.057 238 K HA 0.024 4.344 4.320 -0.001 0.000 0.206 238 K C 2.178 178.740 176.600 -0.064 0.000 1.050 238 K CA 0.790 57.043 56.287 -0.057 0.000 0.935 238 K CB -0.331 32.084 32.500 -0.142 0.000 0.715 238 K HN 0.112 nan 8.250 nan 0.000 0.439 239 L N 1.217 122.337 121.223 -0.170 0.000 2.017 239 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 239 L C 2.195 179.070 176.870 0.008 0.000 1.073 239 L CA 1.822 56.594 54.840 -0.113 0.000 0.745 239 L CB -0.726 41.248 42.059 -0.143 0.000 0.894 239 L HN 0.131 nan 8.230 nan 0.000 0.432 240 A N -1.492 121.345 122.820 0.028 0.000 1.908 240 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 240 A C 2.259 179.813 177.584 -0.049 0.000 1.181 240 A CA 1.855 53.895 52.037 0.006 0.000 0.627 240 A CB -1.004 17.993 19.000 -0.005 0.000 0.818 240 A HN 0.688 nan 8.150 nan 0.000 0.445 241 H N -0.937 118.124 119.070 -0.014 0.000 2.428 241 H HA 0.047 4.603 4.556 0.001 0.000 0.296 241 H C 2.433 177.742 175.328 -0.032 0.000 1.062 241 H CA 1.176 57.209 56.048 -0.025 0.000 1.350 241 H CB -0.075 29.669 29.762 -0.030 0.000 1.403 241 H HN 0.553 nan 8.280 nan 0.000 0.533 242 A N 0.041 122.914 122.820 0.088 0.000 2.066 242 A HA -0.087 4.232 4.320 -0.001 0.000 0.218 242 A C 2.374 180.017 177.584 0.097 0.000 1.157 242 A CA 0.883 52.961 52.037 0.069 0.000 0.670 242 A CB -0.489 18.551 19.000 0.067 0.000 0.804 242 A HN 0.427 nan 8.150 nan 0.000 0.453 243 C N -1.402 117.956 119.300 0.097 0.000 2.799 243 C HA 0.433 4.893 4.460 -0.001 0.000 0.267 243 C C 2.933 177.953 174.990 0.049 0.000 1.257 243 C CA -0.177 58.953 59.018 0.187 0.000 1.702 243 C CB -0.911 26.927 27.740 0.163 0.000 1.934 243 C HN 0.708 nan 8.230 nan 0.000 0.594 244 A N 2.420 125.196 122.820 -0.073 0.000 1.908 244 A HA -0.104 4.216 4.320 -0.001 0.000 0.218 244 A C 0.072 177.538 177.584 -0.197 0.000 1.181 244 A CA 1.715 53.678 52.037 -0.123 0.000 0.627 244 A CB -1.696 17.217 19.000 -0.145 0.000 0.818 244 A HN 0.439 nan 8.150 nan 0.000 0.445 245 P HA -0.104 nan 4.420 nan 0.000 0.221 245 P C 0.299 177.272 177.300 -0.546 0.000 1.145 245 P CA 0.844 63.620 63.100 -0.540 0.000 0.795 245 P CB -0.113 31.100 31.700 -0.812 0.000 0.775 246 F N -2.244 117.707 119.950 0.002 0.000 2.641 246 F HA 0.282 4.809 4.527 -0.001 0.000 0.302 246 F C 0.700 176.500 175.800 -0.001 0.000 1.098 246 F CA -0.771 57.233 58.000 0.007 0.000 1.318 246 F CB -1.440 37.568 39.000 0.012 0.000 1.035 246 F HN -0.155 nan 8.300 nan 0.000 0.551 247 N N 1.460 120.198 118.700 0.062 0.000 2.714 247 N HA -0.249 4.491 4.740 -0.001 0.000 0.253 247 N C -0.453 175.068 175.510 0.019 0.000 1.024 247 N CA 0.018 53.083 53.050 0.026 0.000 0.726 247 N CB -1.204 37.303 38.487 0.034 0.000 0.908 247 N HN 0.284 nan 8.380 nan 0.000 0.542 248 L N 0.728 121.966 121.223 0.024 0.000 2.513 248 L HA 0.119 4.459 4.340 -0.001 0.000 0.272 248 L C 1.635 178.455 176.870 -0.084 0.000 1.187 248 L CA 0.709 55.535 54.840 -0.024 0.000 0.895 248 L CB 0.454 42.517 42.059 0.007 0.000 1.147 248 L HN 0.336 nan 8.230 nan 0.000 0.483 249 K N 4.219 124.507 120.400 -0.186 0.000 2.025 249 K HA -0.056 4.263 4.320 -0.001 0.000 0.207 249 K C -0.515 176.091 176.600 0.010 0.000 1.049 249 K CA 1.652 57.816 56.287 -0.205 0.000 0.933 249 K CB 0.117 32.348 32.500 -0.448 0.000 0.714 249 K HN 0.773 nan 8.250 nan 0.000 0.438 250 W N -0.991 120.240 121.300 -0.114 0.000 3.146 250 W HA 0.457 5.116 4.660 -0.001 0.000 0.319 250 W C -1.976 174.540 176.519 -0.004 0.000 1.258 250 W CA -1.254 56.056 57.345 -0.059 0.000 1.189 250 W CB 0.371 29.794 29.460 -0.062 0.000 1.412 250 W HN -0.204 nan 8.180 nan 0.000 0.567 251 I N 2.764 123.584 120.570 0.416 0.000 2.382 251 I HA 0.342 4.511 4.170 -0.001 0.000 0.286 251 I C -0.544 175.842 176.117 0.449 0.000 1.002 251 I CA -0.691 60.806 61.300 0.329 0.000 1.135 251 I CB 1.309 39.429 38.000 0.200 0.000 1.288 251 I HN 0.693 nan 8.210 nan 0.000 0.448 252 E N 6.720 127.219 120.200 0.498 0.000 2.204 252 E HA 0.158 4.508 4.350 -0.001 0.000 0.276 252 E C -0.098 176.721 176.600 0.365 0.000 0.974 252 E CA -0.465 56.201 56.400 0.444 0.000 0.815 252 E CB 1.077 31.124 29.700 0.578 0.000 1.119 252 E HN 0.651 nan 8.360 nan 0.000 0.393 253 E N 2.831 123.239 120.200 0.346 0.000 2.149 253 E HA -0.302 4.048 4.350 -0.001 0.000 0.191 253 E C -0.040 176.747 176.600 0.311 0.000 1.384 253 E CA 0.215 56.833 56.400 0.363 0.000 0.698 253 E CB -1.247 28.627 29.700 0.290 0.000 1.086 253 E HN 0.684 nan 8.360 nan 0.000 0.338 254 C N 0.544 120.018 119.300 0.290 0.000 2.432 254 C HA 0.040 4.500 4.460 -0.001 0.000 0.282 254 C C 1.143 176.148 174.990 0.024 0.000 1.388 254 C CA 0.250 59.360 59.018 0.152 0.000 1.777 254 C CB -0.689 27.117 27.740 0.110 0.000 1.882 254 C HN 0.367 nan 8.230 nan 0.000 0.520 255 L N -0.713 120.468 121.223 -0.070 0.000 2.333 255 L HA 0.463 4.802 4.340 -0.001 0.000 0.263 255 L C -2.620 174.229 176.870 -0.034 0.000 1.014 255 L CA -2.153 52.576 54.840 -0.185 0.000 0.820 255 L CB 0.765 42.481 42.059 -0.571 0.000 1.352 255 L HN -0.369 nan 8.230 nan 0.000 0.421 256 P HA 0.010 nan 4.420 nan 0.000 0.268 256 P C -1.919 175.324 177.300 -0.095 0.000 1.208 256 P CA -0.798 62.212 63.100 -0.150 0.000 0.777 256 P CB 0.125 31.718 31.700 -0.178 0.000 0.875 257 P HA -0.215 nan 4.420 nan 0.000 0.216 257 P C 0.898 177.941 177.300 -0.428 0.000 1.150 257 P CA 1.812 64.666 63.100 -0.409 0.000 0.837 257 P CB 0.042 31.274 31.700 -0.779 0.000 0.786 258 Q N -0.000 119.581 119.800 -0.365 0.000 2.291 258 Q HA -0.081 4.258 4.340 -0.001 0.000 0.205 258 Q C 1.388 177.139 176.000 -0.415 0.000 0.970 258 Q CA 0.923 56.493 55.803 -0.388 0.000 0.876 258 Q CB -0.926 27.702 28.738 -0.184 0.000 0.935 258 Q HN 0.503 nan 8.270 nan 0.000 0.455 259 Q N 0.249 119.898 119.800 -0.251 0.000 3.223 259 Q HA 0.004 4.344 4.340 -0.001 0.000 0.299 259 Q C -0.101 175.917 176.000 0.029 0.000 1.385 259 Q CA -0.200 55.532 55.803 -0.117 0.000 0.942 259 Q CB -0.106 28.552 28.738 -0.133 0.000 1.748 259 Q HN 0.421 nan 8.270 nan 0.000 0.523 260 Y N 0.410 120.821 120.300 0.185 0.000 2.181 260 Y HA -0.244 4.305 4.550 -0.001 0.000 0.288 260 Y C 1.805 177.791 175.900 0.142 0.000 1.146 260 Y CA 1.251 59.461 58.100 0.184 0.000 1.164 260 Y CB 0.045 38.551 38.460 0.078 0.000 0.982 260 Y HN 0.374 nan 8.280 nan 0.000 0.515 261 E N -0.410 119.929 120.200 0.231 0.000 2.110 261 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 261 E C 2.546 179.200 176.600 0.089 0.000 0.988 261 E CA 1.246 57.726 56.400 0.133 0.000 0.804 261 E CB -0.771 28.982 29.700 0.088 0.000 0.745 261 E HN 0.487 nan 8.360 nan 0.000 0.458 262 G N -0.440 108.384 108.800 0.040 0.000 2.402 262 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.216 262 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.216 262 G C 1.211 176.080 174.900 -0.052 0.000 1.162 262 G CA 0.610 45.681 45.100 -0.049 0.000 0.777 262 G HN 0.259 nan 8.290 nan 0.000 0.539 263 Y N 0.335 120.663 120.300 0.047 0.000 2.224 263 Y HA -0.075 4.475 4.550 -0.000 0.000 0.289 263 Y C 2.978 178.909 175.900 0.052 0.000 1.146 263 Y CA 1.561 59.693 58.100 0.053 0.000 1.182 263 Y CB -0.043 38.453 38.460 0.061 0.000 0.983 263 Y HN 0.105 nan 8.280 nan 0.000 0.524 264 R N 0.801 121.425 120.500 0.207 0.000 2.081 264 R HA -0.224 4.116 4.340 -0.001 0.000 0.235 264 R C 2.184 178.538 176.300 0.090 0.000 1.131 264 R CA 1.956 58.133 56.100 0.128 0.000 0.960 264 R CB -0.277 30.084 30.300 0.101 0.000 0.856 264 R HN 0.449 nan 8.270 nan 0.000 0.436 265 E N 0.113 120.357 120.200 0.072 0.000 2.072 265 E HA -0.193 4.156 4.350 -0.001 0.000 0.190 265 E C 1.984 178.616 176.600 0.053 0.000 0.982 265 E CA 0.927 57.357 56.400 0.050 0.000 0.803 265 E CB -0.058 29.660 29.700 0.031 0.000 0.755 265 E HN 0.305 nan 8.360 nan 0.000 0.453 266 L N 1.643 122.897 121.223 0.053 0.000 2.017 266 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 266 L C 2.304 179.227 176.870 0.088 0.000 1.073 266 L CA 2.008 56.884 54.840 0.060 0.000 0.745 266 L CB -0.579 41.501 42.059 0.035 0.000 0.894 266 L HN -0.001 nan 8.230 nan 0.000 0.432 267 K N 0.063 120.527 120.400 0.107 0.000 2.103 267 K HA -0.164 4.156 4.320 -0.001 0.000 0.207 267 K C 2.169 178.809 176.600 0.067 0.000 1.048 267 K CA 1.669 58.011 56.287 0.092 0.000 0.930 267 K CB -0.246 32.310 32.500 0.093 0.000 0.716 267 K HN 0.358 nan 8.250 nan 0.000 0.444 268 R N -0.156 120.382 120.500 0.064 0.000 2.148 268 R HA 0.038 4.377 4.340 -0.001 0.000 0.223 268 R C 1.266 177.604 176.300 0.063 0.000 1.088 268 R CA 1.204 57.336 56.100 0.053 0.000 0.985 268 R CB -0.186 30.141 30.300 0.046 0.000 0.880 268 R HN 0.228 nan 8.270 nan 0.000 0.451 269 N N 0.409 119.156 118.700 0.078 0.000 2.422 269 N HA 0.066 4.805 4.740 -0.001 0.000 0.181 269 N C -0.046 175.565 175.510 0.168 0.000 1.080 269 N CA 0.258 53.378 53.050 0.116 0.000 0.893 269 N CB 0.271 38.820 38.487 0.104 0.000 0.973 269 N HN 0.128 nan 8.380 nan 0.000 0.456 270 A N 1.747 124.619 122.820 0.085 0.000 2.483 270 A HA 0.302 4.622 4.320 -0.001 0.000 0.238 270 A C -2.053 175.482 177.584 -0.082 0.000 1.070 270 A CA -0.689 51.349 52.037 0.003 0.000 0.770 270 A CB -0.364 18.644 19.000 0.013 0.000 1.008 270 A HN 0.014 nan 8.150 nan 0.000 0.497 271 P HA 0.278 nan 4.420 nan 0.000 0.268 271 P C -0.128 177.105 177.300 -0.112 0.000 1.205 271 P CA 0.337 63.257 63.100 -0.299 0.000 0.771 271 P CB 0.556 32.005 31.700 -0.419 0.000 0.858 272 A N 2.999 125.784 122.820 -0.058 0.000 2.567 272 A HA 0.364 4.684 4.320 -0.001 0.000 0.240 272 A C 1.648 179.209 177.584 -0.038 0.000 1.053 272 A CA 0.928 52.947 52.037 -0.030 0.000 0.755 272 A CB -1.434 17.557 19.000 -0.015 0.000 0.978 272 A HN 0.891 nan 8.150 nan 0.000 0.507 273 G N 1.308 110.091 108.800 -0.028 0.000 2.253 273 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.251 273 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.251 273 G C 0.457 175.338 174.900 -0.031 0.000 0.998 273 G CA 0.581 45.663 45.100 -0.029 0.000 0.621 273 G HN 1.168 nan 8.290 nan 0.000 0.524 274 M N 1.977 121.557 119.600 -0.034 0.000 2.185 274 M HA 0.660 5.139 4.480 -0.001 0.000 0.357 274 M C 0.660 176.973 176.300 0.022 0.000 1.260 274 M CA -0.159 55.131 55.300 -0.016 0.000 1.124 274 M CB 0.368 32.944 32.600 -0.041 0.000 1.600 274 M HN 0.254 nan 8.290 nan 0.000 0.467 275 M N 4.084 123.728 119.600 0.072 0.000 2.314 275 M HA 0.440 4.920 4.480 -0.001 0.000 0.342 275 M C -0.961 175.421 176.300 0.136 0.000 1.171 275 M CA -0.846 54.506 55.300 0.087 0.000 1.098 275 M CB 1.584 34.233 32.600 0.082 0.000 1.559 275 M HN 0.390 nan 8.290 nan 0.000 0.459 276 V N 1.432 121.395 119.914 0.083 0.000 2.495 276 V HA 0.615 4.735 4.120 -0.001 0.000 0.298 276 V C 0.100 176.212 176.094 0.031 0.000 1.031 276 V CA -0.522 61.848 62.300 0.118 0.000 0.871 276 V CB 1.741 33.649 31.823 0.142 0.000 0.988 276 V HN 1.025 nan 8.190 nan 0.000 0.432 277 T N 1.091 115.665 114.554 0.033 0.000 2.887 277 T HA 0.896 5.246 4.350 -0.001 0.000 0.292 277 T C -0.506 174.184 174.700 -0.017 0.000 1.087 277 T CA -0.556 61.482 62.100 -0.103 0.000 1.009 277 T CB 2.209 70.854 68.868 -0.373 0.000 1.203 277 T HN 0.859 nan 8.240 nan 0.000 0.518 278 S N -1.795 113.853 115.700 -0.086 0.000 2.660 278 S HA 0.637 5.106 4.470 -0.001 0.000 0.264 278 S C 0.383 174.987 174.600 0.008 0.000 1.131 278 S CA 0.489 58.659 58.200 -0.050 0.000 0.846 278 S CB 0.697 63.669 63.200 -0.380 0.000 1.151 278 S HN 2.465 nan 8.310 nan 0.000 0.486 279 G N 1.241 110.136 108.800 0.158 0.000 2.336 279 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.194 279 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.194 279 G C 0.677 175.815 174.900 0.397 0.000 0.999 279 G CA 1.037 46.327 45.100 0.316 0.000 0.669 279 G HN 1.034 nan 8.290 nan 0.000 0.482 280 E N -0.026 120.310 120.200 0.227 0.000 2.265 280 E HA -0.142 4.208 4.350 -0.001 0.000 0.196 280 E C 1.467 178.097 176.600 0.050 0.000 0.996 280 E CA 1.226 57.677 56.400 0.086 0.000 0.832 280 E CB -0.316 29.315 29.700 -0.116 0.000 0.756 280 E HN 0.575 nan 8.360 nan 0.000 0.491 281 H N -0.351 118.824 119.070 0.175 0.000 2.586 281 H HA 0.199 4.754 4.556 -0.001 0.000 0.273 281 H C 0.138 175.403 175.328 -0.105 0.000 0.997 281 H CA -0.022 56.032 56.048 0.009 0.000 1.177 281 H CB 0.230 29.868 29.762 -0.208 0.000 1.471 281 H HN 0.223 nan 8.280 nan 0.000 0.538 282 H N 0.065 119.179 119.070 0.073 0.000 2.505 282 H HA 0.440 4.996 4.556 -0.001 0.000 0.355 282 H C 0.586 175.971 175.328 0.095 0.000 1.179 282 H CA 0.147 56.117 56.048 -0.131 0.000 1.343 282 H CB 1.865 31.212 29.762 -0.692 0.000 1.501 282 H HN 0.307 nan 8.280 nan 0.000 0.569 283 G N -0.279 108.634 108.800 0.187 0.000 2.660 283 G HA2 0.468 4.428 3.960 -0.001 0.000 0.294 283 G HA3 0.468 4.428 3.960 -0.001 0.000 0.294 283 G C -0.829 174.234 174.900 0.272 0.000 1.369 283 G CA -0.263 45.029 45.100 0.320 0.000 0.912 283 G HN 0.920 nan 8.290 nan 0.000 0.479 284 T N -1.768 112.965 114.554 0.299 0.000 0.541 284 T HA -0.194 4.155 4.350 -0.001 0.000 0.774 284 T C 0.724 175.612 174.700 0.314 0.000 0.992 284 T CA 0.450 62.682 62.100 0.219 0.000 4.077 284 T CB -0.847 68.088 68.868 0.112 0.000 2.303 284 T HN 1.801 nan 8.240 nan 0.000 0.398 285 L N 2.023 123.381 121.223 0.224 0.000 2.079 285 L HA 0.012 4.352 4.340 -0.001 0.000 0.210 285 L C 2.712 179.686 176.870 0.172 0.000 1.081 285 L CA 2.287 57.249 54.840 0.205 0.000 0.752 285 L CB -0.902 41.221 42.059 0.106 0.000 0.896 285 L HN 0.860 nan 8.230 nan 0.000 0.433 286 Q N -0.997 118.864 119.800 0.101 0.000 2.119 286 Q HA -0.111 4.229 4.340 -0.001 0.000 0.201 286 Q C 2.369 178.366 176.000 -0.004 0.000 0.972 286 Q CA 1.747 57.571 55.803 0.035 0.000 0.847 286 Q CB -0.428 28.316 28.738 0.010 0.000 0.903 286 Q HN 0.475 nan 8.270 nan 0.000 0.433 287 S N -0.182 115.532 115.700 0.022 0.000 2.382 287 S HA -0.071 4.398 4.470 -0.001 0.000 0.228 287 S C 1.364 175.832 174.600 -0.220 0.000 1.027 287 S CA 0.877 59.038 58.200 -0.065 0.000 0.991 287 S CB -0.255 62.950 63.200 0.008 0.000 0.823 287 S HN 0.317 nan 8.310 nan 0.000 0.469 288 F N 1.731 121.661 119.950 -0.033 0.000 2.325 288 F HA 0.064 4.590 4.527 -0.001 0.000 0.299 288 F C 2.518 178.242 175.800 -0.126 0.000 1.090 288 F CA 0.550 58.494 58.000 -0.093 0.000 1.392 288 F CB -0.191 38.774 39.000 -0.058 0.000 1.053 288 F HN 0.049 nan 8.300 nan 0.000 0.521 289 R N 0.597 121.110 120.500 0.022 0.000 2.073 289 R HA -0.123 4.217 4.340 -0.001 0.000 0.234 289 R C 1.844 178.063 176.300 -0.134 0.000 1.134 289 R CA 2.188 58.262 56.100 -0.043 0.000 0.952 289 R CB -1.054 29.220 30.300 -0.043 0.000 0.850 289 R HN 0.172 nan 8.270 nan 0.000 0.433 290 T N 2.301 116.705 114.554 -0.250 0.000 2.746 290 T HA -0.150 4.200 4.350 -0.001 0.000 0.267 290 T C 1.812 176.268 174.700 -0.407 0.000 1.039 290 T CA 1.274 63.113 62.100 -0.435 0.000 1.142 290 T CB -0.302 68.070 68.868 -0.828 0.000 0.866 290 T HN 0.148 nan 8.240 nan 0.000 0.444 291 L N 1.534 122.545 121.223 -0.354 0.000 2.017 291 L HA 0.047 4.387 4.340 -0.001 0.000 0.208 291 L C 2.659 179.446 176.870 -0.139 0.000 1.073 291 L CA 1.940 56.654 54.840 -0.209 0.000 0.745 291 L CB -1.074 40.730 42.059 -0.425 0.000 0.894 291 L HN 0.235 nan 8.230 nan 0.000 0.432 292 A N -0.907 121.851 122.820 -0.103 0.000 1.940 292 A HA -0.241 4.078 4.320 -0.001 0.000 0.219 292 A C 2.094 179.641 177.584 -0.061 0.000 1.176 292 A CA 1.882 53.880 52.037 -0.064 0.000 0.631 292 A CB -0.690 18.286 19.000 -0.040 0.000 0.814 292 A HN 0.641 nan 8.150 nan 0.000 0.446 293 E N -0.396 119.759 120.200 -0.075 0.000 2.516 293 E HA -0.078 4.272 4.350 -0.001 0.000 0.199 293 E C 1.716 178.299 176.600 -0.029 0.000 1.069 293 E CA 0.961 57.327 56.400 -0.056 0.000 0.876 293 E CB -0.247 29.409 29.700 -0.072 0.000 0.843 293 E HN 0.882 nan 8.360 nan 0.000 0.530 294 T N -3.287 111.258 114.554 -0.014 0.000 3.055 294 T HA 0.110 4.460 4.350 -0.001 0.000 0.265 294 T C 1.644 176.366 174.700 0.037 0.000 1.111 294 T CA 0.590 62.716 62.100 0.044 0.000 1.118 294 T CB 0.340 69.274 68.868 0.110 0.000 0.909 294 T HN 0.246 nan 8.240 nan 0.000 0.501 295 G N 2.088 110.891 108.800 0.005 0.000 2.175 295 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.244 295 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.244 295 G C 0.188 175.088 174.900 0.000 0.000 0.982 295 G CA -0.113 44.989 45.100 0.003 0.000 0.641 295 G HN 1.085 nan 8.290 nan 0.000 0.527 296 I N -1.825 118.741 120.570 -0.006 0.000 3.045 296 I HA 0.259 4.429 4.170 -0.001 0.000 0.288 296 I C 1.125 177.213 176.117 -0.048 0.000 1.238 296 I CA 0.334 61.624 61.300 -0.018 0.000 1.396 296 I CB 0.402 38.362 38.000 -0.066 0.000 1.355 296 I HN -0.013 nan 8.210 nan 0.000 0.601 297 D N 3.928 124.294 120.400 -0.057 0.000 2.162 297 D HA 0.151 4.791 4.640 -0.001 0.000 0.203 297 D C 0.472 176.696 176.300 -0.126 0.000 0.967 297 D CA 1.603 55.556 54.000 -0.079 0.000 0.840 297 D CB 0.358 41.117 40.800 -0.068 0.000 0.972 297 D HN 0.466 nan 8.370 nan 0.000 0.482 298 I N 0.853 121.317 120.570 -0.176 0.000 2.569 298 I HA 0.209 4.379 4.170 -0.001 0.000 0.290 298 I C -0.482 175.530 176.117 -0.175 0.000 1.088 298 I CA -0.501 60.670 61.300 -0.215 0.000 1.047 298 I CB 2.518 40.302 38.000 -0.359 0.000 1.237 298 I HN -0.309 nan 8.210 nan 0.000 0.421 299 M N 5.349 124.882 119.600 -0.112 0.000 2.264 299 M HA 0.383 4.863 4.480 -0.001 0.000 0.352 299 M C -0.593 175.702 176.300 -0.007 0.000 1.173 299 M CA -0.317 54.976 55.300 -0.013 0.000 1.075 299 M CB 1.315 33.961 32.600 0.077 0.000 1.621 299 M HN 0.503 nan 8.290 nan 0.000 0.457 300 Q N 3.398 123.248 119.800 0.084 0.000 2.773 300 Q HA 0.307 4.646 4.340 -0.001 0.000 0.373 300 Q C -2.426 173.677 176.000 0.172 0.000 0.940 300 Q CA -1.733 54.128 55.803 0.097 0.000 1.015 300 Q CB 0.554 29.359 28.738 0.111 0.000 1.349 300 Q HN 0.356 nan 8.270 nan 0.000 0.413 301 P HA -0.069 nan 4.420 nan 0.000 0.271 301 P C -0.622 176.728 177.300 0.083 0.000 1.218 301 P CA 0.075 63.260 63.100 0.142 0.000 0.780 301 P CB 1.188 32.763 31.700 -0.209 0.000 0.901 302 D N 1.987 122.428 120.400 0.068 0.000 2.249 302 D HA 0.064 4.704 4.640 -0.001 0.000 0.246 302 D C 1.346 177.629 176.300 -0.028 0.000 1.114 302 D CA -0.526 53.408 54.000 -0.110 0.000 0.854 302 D CB 1.561 41.957 40.800 -0.674 0.000 1.132 302 D HN -0.030 nan 8.370 nan 0.000 0.461 303 V N 4.064 123.971 119.914 -0.012 0.000 2.380 303 V HA -0.180 3.940 4.120 -0.001 0.000 0.251 303 V C 2.208 178.318 176.094 0.025 0.000 1.063 303 V CA 2.180 64.494 62.300 0.022 0.000 1.055 303 V CB -0.430 31.415 31.823 0.037 0.000 0.657 303 V HN 0.772 nan 8.190 nan 0.000 0.455 304 G N -2.650 106.139 108.800 -0.020 0.000 3.088 304 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.212 304 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.212 304 G C 0.847 175.965 174.900 0.364 0.000 1.173 304 G CA -0.036 45.096 45.100 0.053 0.000 0.779 304 G HN 0.549 nan 8.290 nan 0.000 0.540 305 W N -0.961 120.407 121.300 0.113 0.000 3.097 305 W HA 0.181 4.840 4.660 -0.001 0.000 0.245 305 W C 2.254 178.854 176.519 0.134 0.000 1.120 305 W CA -0.441 56.973 57.345 0.115 0.000 1.468 305 W CB -1.123 28.404 29.460 0.111 0.000 0.851 305 W HN 0.246 nan 8.180 nan 0.000 0.692 306 C N -0.150 119.371 119.300 0.368 0.000 2.481 306 C HA 0.566 5.026 4.460 -0.001 0.000 0.275 306 C C 1.880 177.031 174.990 0.269 0.000 1.419 306 C CA 1.097 60.319 59.018 0.340 0.000 1.773 306 C CB -0.781 27.100 27.740 0.235 0.000 1.862 306 C HN 0.505 nan 8.230 nan 0.000 0.530 307 G N -1.063 107.878 108.800 0.235 0.000 2.559 307 G HA2 0.464 4.424 3.960 -0.001 0.000 0.202 307 G HA3 0.464 4.424 3.960 -0.001 0.000 0.202 307 G C 0.653 175.722 174.900 0.281 0.000 0.992 307 G CA 0.415 45.672 45.100 0.261 0.000 0.764 307 G HN 2.207 nan 8.290 nan 0.000 0.525 308 G N -1.021 107.884 108.800 0.174 0.000 2.549 308 G HA2 0.190 4.150 3.960 -0.001 0.000 0.404 308 G HA3 0.190 4.150 3.960 -0.001 0.000 0.404 308 G C 0.577 175.523 174.900 0.076 0.000 1.292 308 G CA 0.033 45.208 45.100 0.125 0.000 0.935 308 G HN 1.454 nan 8.290 nan 0.000 0.512 309 L N 0.108 121.382 121.223 0.084 0.000 2.046 309 L HA 0.101 4.440 4.340 -0.001 0.000 0.208 309 L C 2.984 179.841 176.870 -0.022 0.000 1.077 309 L CA 3.542 58.378 54.840 -0.007 0.000 0.747 309 L CB -1.020 40.926 42.059 -0.189 0.000 0.896 309 L HN 0.843 nan 8.230 nan 0.000 0.432 310 T N -0.908 113.675 114.554 0.049 0.000 2.665 310 T HA -0.193 4.157 4.350 -0.001 0.000 0.268 310 T C 1.697 176.360 174.700 -0.062 0.000 1.035 310 T CA 2.122 64.215 62.100 -0.012 0.000 1.151 310 T CB -0.525 68.138 68.868 -0.342 0.000 0.862 310 T HN 0.467 nan 8.240 nan 0.000 0.438 311 T N 2.103 116.624 114.554 -0.056 0.000 2.857 311 T HA 0.040 4.389 4.350 -0.001 0.000 0.266 311 T C 1.896 176.576 174.700 -0.033 0.000 1.048 311 T CA 0.625 62.747 62.100 0.037 0.000 1.139 311 T CB -0.415 68.539 68.868 0.142 0.000 0.874 311 T HN 0.140 nan 8.240 nan 0.000 0.455 312 L N 1.722 122.932 121.223 -0.023 0.000 2.042 312 L HA -0.060 4.279 4.340 -0.001 0.000 0.210 312 L C 2.361 179.214 176.870 -0.029 0.000 1.076 312 L CA 1.587 56.407 54.840 -0.033 0.000 0.749 312 L CB -0.826 41.274 42.059 0.068 0.000 0.893 312 L HN 0.072 nan 8.230 nan 0.000 0.432 313 V N -0.055 119.886 119.914 0.045 0.000 2.392 313 V HA -0.287 3.832 4.120 -0.001 0.000 0.249 313 V C 2.507 178.513 176.094 -0.145 0.000 1.059 313 V CA 2.087 64.393 62.300 0.010 0.000 1.051 313 V CB -0.763 31.104 31.823 0.074 0.000 0.658 313 V HN 0.543 nan 8.190 nan 0.000 0.455 314 E N -0.042 120.102 120.200 -0.093 0.000 2.072 314 E HA -0.148 4.201 4.350 -0.001 0.000 0.191 314 E C 2.192 178.701 176.600 -0.152 0.000 0.985 314 E CA 1.339 57.684 56.400 -0.091 0.000 0.801 314 E CB -0.187 29.496 29.700 -0.028 0.000 0.750 314 E HN 0.554 nan 8.360 nan 0.000 0.452 315 I N 1.376 121.822 120.570 -0.207 0.000 2.286 315 I HA -0.251 3.919 4.170 -0.001 0.000 0.248 315 I C 2.576 178.509 176.117 -0.306 0.000 1.115 315 I CA 0.857 61.991 61.300 -0.276 0.000 1.392 315 I CB -0.307 37.400 38.000 -0.488 0.000 1.065 315 I HN 0.070 nan 8.210 nan 0.000 0.418 316 A N 0.823 123.385 122.820 -0.430 0.000 1.908 316 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 316 A C 2.540 179.867 177.584 -0.429 0.000 1.181 316 A CA 1.964 53.628 52.037 -0.622 0.000 0.627 316 A CB -0.803 17.325 19.000 -1.455 0.000 0.818 316 A HN 0.437 nan 8.150 nan 0.000 0.445 317 A N -0.614 122.008 122.820 -0.329 0.000 1.930 317 A HA 0.034 4.354 4.320 -0.001 0.000 0.217 317 A C 2.111 179.605 177.584 -0.151 0.000 1.175 317 A CA 1.635 53.548 52.037 -0.206 0.000 0.627 317 A CB -0.576 18.337 19.000 -0.144 0.000 0.815 317 A HN 0.707 nan 8.150 nan 0.000 0.443 318 L N -0.016 121.123 121.223 -0.141 0.000 1.994 318 L HA -0.085 4.255 4.340 -0.001 0.000 0.208 318 L C 2.637 179.447 176.870 -0.101 0.000 1.071 318 L CA 2.408 57.190 54.840 -0.097 0.000 0.745 318 L CB -0.985 41.030 42.059 -0.073 0.000 0.892 318 L HN 0.328 nan 8.230 nan 0.000 0.431 319 A N -0.527 122.213 122.820 -0.132 0.000 1.877 319 A HA -0.281 4.039 4.320 -0.001 0.000 0.216 319 A C 2.478 179.993 177.584 -0.115 0.000 1.186 319 A CA 2.074 54.038 52.037 -0.122 0.000 0.620 319 A CB -0.735 18.174 19.000 -0.152 0.000 0.822 319 A HN 0.530 nan 8.150 nan 0.000 0.443 320 K N 0.346 120.663 120.400 -0.139 0.000 2.063 320 K HA -0.182 4.137 4.320 -0.001 0.000 0.208 320 K C 2.242 178.794 176.600 -0.081 0.000 1.048 320 K CA 1.880 58.100 56.287 -0.113 0.000 0.928 320 K CB -0.218 32.204 32.500 -0.131 0.000 0.713 320 K HN 0.630 nan 8.250 nan 0.000 0.442 321 S N 0.172 115.825 115.700 -0.078 0.000 2.419 321 S HA -0.114 4.356 4.470 -0.001 0.000 0.233 321 S C 1.697 176.267 174.600 -0.049 0.000 1.016 321 S CA 0.779 58.945 58.200 -0.057 0.000 0.974 321 S CB -0.184 62.984 63.200 -0.053 0.000 0.786 321 S HN 0.356 nan 8.310 nan 0.000 0.492 322 R N 0.337 120.804 120.500 -0.055 0.000 2.312 322 R HA 0.316 4.656 4.340 -0.001 0.000 0.205 322 R C 1.565 177.838 176.300 -0.045 0.000 0.904 322 R CA 0.422 56.494 56.100 -0.047 0.000 1.052 322 R CB 0.043 30.314 30.300 -0.049 0.000 1.014 322 R HN 0.565 nan 8.270 nan 0.000 0.503 323 G N 1.136 109.905 108.800 -0.051 0.000 2.157 323 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.248 323 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.248 323 G C 0.021 174.889 174.900 -0.054 0.000 0.979 323 G CA -0.032 45.041 45.100 -0.046 0.000 0.650 323 G HN 0.330 nan 8.290 nan 0.000 0.529 324 Q N -0.695 119.065 119.800 -0.067 0.000 2.318 324 Q HA 0.752 5.091 4.340 -0.001 0.000 0.222 324 Q C 0.500 176.440 176.000 -0.100 0.000 1.003 324 Q CA -0.348 55.407 55.803 -0.079 0.000 0.936 324 Q CB 1.072 29.762 28.738 -0.080 0.000 1.204 324 Q HN 0.404 nan 8.270 nan 0.000 0.524 325 L N 0.321 121.472 121.223 -0.119 0.000 2.330 325 L HA 0.597 4.937 4.340 -0.001 0.000 0.271 325 L C -0.859 175.906 176.870 -0.176 0.000 1.013 325 L CA -1.094 53.655 54.840 -0.152 0.000 0.816 325 L CB 1.785 43.741 42.059 -0.172 0.000 1.287 325 L HN 0.288 nan 8.230 nan 0.000 0.435 326 V N 2.592 122.397 119.914 -0.182 0.000 2.409 326 V HA 0.397 4.517 4.120 -0.001 0.000 0.291 326 V C -0.342 175.658 176.094 -0.156 0.000 1.020 326 V CA -0.553 61.650 62.300 -0.161 0.000 0.848 326 V CB 1.974 33.697 31.823 -0.168 0.000 0.990 326 V HN 0.432 nan 8.190 nan 0.000 0.430 327 V N 7.061 126.883 119.914 -0.154 0.000 2.380 327 V HA 0.319 4.439 4.120 -0.001 0.000 0.272 327 V C -2.386 173.709 176.094 0.000 0.000 1.011 327 V CA -1.762 60.462 62.300 -0.128 0.000 0.826 327 V CB 1.452 33.155 31.823 -0.200 0.000 1.040 327 V HN 0.703 nan 8.190 nan 0.000 0.441 328 P HA -0.053 nan 4.420 nan 0.000 0.269 328 P C -0.325 177.028 177.300 0.088 0.000 1.205 328 P CA 0.273 63.406 63.100 0.055 0.000 0.780 328 P CB 0.297 32.024 31.700 0.044 0.000 0.858 329 H N 1.965 121.017 119.070 -0.031 0.000 2.604 329 H HA 0.267 4.823 4.556 -0.001 0.000 0.306 329 H C 1.318 176.535 175.328 -0.185 0.000 1.075 329 H CA 0.621 56.618 56.048 -0.085 0.000 1.357 329 H CB 0.020 29.701 29.762 -0.135 0.000 1.426 329 H HN 0.694 nan 8.280 nan 0.000 0.470 330 G N 4.077 112.547 108.800 -0.550 0.000 2.698 330 G HA2 -0.444 3.516 3.960 -0.001 0.000 0.337 330 G HA3 -0.444 3.516 3.960 -0.001 0.000 0.337 330 G C 0.793 175.601 174.900 -0.153 0.000 1.286 330 G CA 1.947 46.779 45.100 -0.447 0.000 1.000 330 G HN 1.195 nan 8.290 nan 0.000 0.547 331 S N -1.835 113.869 115.700 0.006 0.000 2.691 331 S HA -0.252 4.218 4.470 -0.001 0.000 0.262 331 S C 1.750 176.343 174.600 -0.012 0.000 1.284 331 S CA 2.027 60.328 58.200 0.169 0.000 1.372 331 S CB -1.749 61.516 63.200 0.109 0.000 1.693 331 S HN 2.693 nan 8.310 nan 0.000 0.647 332 S N -0.341 115.135 115.700 -0.374 0.000 3.927 332 S HA -0.378 4.091 4.470 -0.001 0.000 0.618 332 S C 1.521 175.564 174.600 -0.929 0.000 2.201 332 S CA 3.535 61.399 58.200 -0.559 0.000 4.160 332 S CB -1.340 61.622 63.200 -0.396 0.000 0.266 332 S HN 1.803 nan 8.310 nan 0.000 0.760 333 V N 0.070 119.632 119.914 -0.587 0.000 2.392 333 V HA -0.096 4.023 4.120 -0.001 0.000 0.249 333 V C 2.002 177.965 176.094 -0.218 0.000 1.059 333 V CA 2.686 64.810 62.300 -0.293 0.000 1.051 333 V CB -1.683 30.071 31.823 -0.115 0.000 0.658 333 V HN 0.755 nan 8.190 nan 0.000 0.455 334 Y N 1.250 121.383 120.300 -0.279 0.000 2.403 334 Y HA -0.049 4.501 4.550 -0.001 0.000 0.291 334 Y C 3.054 178.868 175.900 -0.142 0.000 1.143 334 Y CA 1.342 59.127 58.100 -0.524 0.000 1.257 334 Y CB -0.919 37.225 38.460 -0.526 0.000 0.984 334 Y HN 0.420 nan 8.280 nan 0.000 0.550 335 S N -1.505 114.175 115.700 -0.033 0.000 2.460 335 S HA -0.070 4.399 4.470 -0.001 0.000 0.226 335 S C 1.651 176.270 174.600 0.030 0.000 1.057 335 S CA 0.433 58.626 58.200 -0.013 0.000 0.948 335 S CB -0.401 62.778 63.200 -0.035 0.000 0.822 335 S HN 0.593 nan 8.310 nan 0.000 0.512 336 H N 0.149 119.253 119.070 0.058 0.000 2.319 336 H HA -0.098 4.458 4.556 -0.001 0.000 0.297 336 H C 2.031 177.287 175.328 -0.120 0.000 1.097 336 H CA 1.907 57.942 56.048 -0.021 0.000 1.285 336 H CB -0.262 29.512 29.762 0.020 0.000 1.368 336 H HN 0.480 nan 8.280 nan 0.000 0.495 337 H N -0.283 118.878 119.070 0.151 0.000 2.457 337 H HA -0.006 4.550 4.556 -0.001 0.000 0.294 337 H C 2.205 177.492 175.328 -0.067 0.000 1.064 337 H CA 0.885 57.002 56.048 0.115 0.000 1.330 337 H CB 0.194 30.110 29.762 0.257 0.000 1.395 337 H HN 0.465 nan 8.280 nan 0.000 0.541 338 A N 0.720 123.484 122.820 -0.094 0.000 1.862 338 A HA -0.046 4.274 4.320 -0.001 0.000 0.211 338 A C 2.627 179.551 177.584 -1.101 0.000 1.220 338 A CA 1.097 52.823 52.037 -0.518 0.000 0.616 338 A CB -0.846 17.928 19.000 -0.377 0.000 0.878 338 A HN 0.244 nan 8.150 nan 0.000 0.453 339 V N -1.329 118.143 119.914 -0.737 0.000 2.594 339 V HA -0.152 3.967 4.120 -0.001 0.000 0.253 339 V C 2.105 177.963 176.094 -0.393 0.000 1.069 339 V CA 1.913 63.859 62.300 -0.590 0.000 1.082 339 V CB -0.848 30.849 31.823 -0.210 0.000 0.680 339 V HN 0.467 nan 8.190 nan 0.000 0.469 340 I N 1.928 122.292 120.570 -0.342 0.000 3.083 340 I HA -0.134 4.036 4.170 -0.001 0.000 0.273 340 I C 2.156 178.140 176.117 -0.222 0.000 1.297 340 I CA 1.642 62.769 61.300 -0.287 0.000 1.452 340 I CB -0.016 37.753 38.000 -0.385 0.000 1.078 340 I HN 0.672 nan 8.210 nan 0.000 0.484 341 T N -2.797 111.601 114.554 -0.259 0.000 3.023 341 T HA 0.162 4.512 4.350 -0.001 0.000 0.253 341 T C 0.326 175.081 174.700 0.091 0.000 1.038 341 T CA -0.330 61.715 62.100 -0.093 0.000 0.962 341 T CB -0.196 68.633 68.868 -0.066 0.000 1.018 341 T HN -0.061 nan 8.240 nan 0.000 0.521 342 F N 3.719 123.635 119.950 -0.057 0.000 2.411 342 F HA 0.402 4.928 4.527 -0.001 0.000 0.355 342 F C 1.980 177.738 175.800 -0.070 0.000 1.117 342 F CA -1.650 56.310 58.000 -0.066 0.000 1.139 342 F CB 1.087 40.036 39.000 -0.086 0.000 1.120 342 F HN 0.166 nan 8.300 nan 0.000 0.493 343 T N -1.610 113.021 114.554 0.130 0.000 2.833 343 T HA -0.191 4.159 4.350 -0.001 0.000 0.269 343 T C 1.020 175.732 174.700 0.019 0.000 1.054 343 T CA 1.227 63.355 62.100 0.048 0.000 1.135 343 T CB -0.317 68.564 68.868 0.022 0.000 0.869 343 T HN 0.509 nan 8.240 nan 0.000 0.466 344 N N 0.978 119.678 118.700 0.001 0.000 2.378 344 N HA 0.075 4.815 4.740 -0.001 0.000 0.243 344 N C -0.663 174.802 175.510 -0.075 0.000 1.137 344 N CA -0.287 52.732 53.050 -0.051 0.000 0.862 344 N CB 0.100 38.529 38.487 -0.096 0.000 1.116 344 N HN 0.256 nan 8.380 nan 0.000 0.499 345 T N 1.934 116.465 114.554 -0.038 0.000 3.418 345 T HA 0.245 4.594 4.350 -0.001 0.000 0.315 345 T C -1.996 172.616 174.700 -0.147 0.000 1.447 345 T CA -0.834 61.195 62.100 -0.119 0.000 1.641 345 T CB 1.901 70.786 68.868 0.030 0.000 0.904 345 T HN 0.097 nan 8.240 nan 0.000 0.640 346 P HA 0.037 nan 4.420 nan 0.000 0.230 346 P C -0.024 177.366 177.300 0.149 0.000 1.158 346 P CA 0.603 63.715 63.100 0.020 0.000 0.769 346 P CB -0.144 31.646 31.700 0.151 0.000 0.807 347 F N -3.366 116.630 119.950 0.076 0.000 2.693 347 F HA 0.702 5.229 4.527 -0.001 0.000 0.309 347 F C -0.897 174.919 175.800 0.028 0.000 1.129 347 F CA -1.300 56.737 58.000 0.062 0.000 0.948 347 F CB 0.503 39.678 39.000 0.290 0.000 1.315 347 F HN -0.438 nan 8.300 nan 0.000 0.447 348 S N -0.265 115.464 115.700 0.049 0.000 2.671 348 S HA 0.511 4.981 4.470 -0.001 0.000 0.299 348 S C -1.476 173.156 174.600 0.053 0.000 1.116 348 S CA -0.948 57.218 58.200 -0.057 0.000 0.912 348 S CB 2.139 65.107 63.200 -0.386 0.000 1.130 348 S HN 0.833 nan 8.310 nan 0.000 0.501 349 E N 0.342 120.545 120.200 0.006 0.000 2.204 349 E HA 0.483 4.833 4.350 -0.001 0.000 0.276 349 E C -1.794 174.859 176.600 0.089 0.000 0.974 349 E CA -0.497 55.686 56.400 -0.362 0.000 0.815 349 E CB 0.840 30.325 29.700 -0.359 0.000 1.119 349 E HN 0.458 nan 8.360 nan 0.000 0.393 350 F N 5.644 125.471 119.950 -0.206 0.000 2.496 350 F HA 0.325 4.852 4.527 -0.001 0.000 0.341 350 F C -1.645 174.000 175.800 -0.258 0.000 1.134 350 F CA -1.081 56.819 58.000 -0.168 0.000 0.968 350 F CB 1.075 39.969 39.000 -0.177 0.000 1.205 350 F HN 0.396 nan 8.300 nan 0.000 0.436 351 L N 7.504 128.267 121.223 -0.768 0.000 2.268 351 L HA 0.394 4.733 4.340 -0.001 0.000 0.289 351 L C -0.340 176.206 176.870 -0.540 0.000 1.064 351 L CA -0.381 54.153 54.840 -0.510 0.000 0.824 351 L CB 0.477 42.245 42.059 -0.485 0.000 1.202 351 L HN 0.528 nan 8.230 nan 0.000 0.433 352 M N 4.467 123.916 119.600 -0.253 0.000 2.501 352 M HA -0.018 4.461 4.480 -0.001 0.000 0.363 352 M C 1.179 177.652 176.300 0.288 0.000 1.708 352 M CA 0.593 55.876 55.300 -0.028 0.000 1.078 352 M CB -0.106 32.437 32.600 -0.094 0.000 2.107 352 M HN 0.771 nan 8.290 nan 0.000 0.466 353 T N -1.305 113.352 114.554 0.171 0.000 3.086 353 T HA 0.057 4.406 4.350 -0.001 0.000 0.250 353 T C 0.899 175.821 174.700 0.369 0.000 1.074 353 T CA -0.199 62.084 62.100 0.304 0.000 0.988 353 T CB 0.122 69.087 68.868 0.162 0.000 0.988 353 T HN 0.574 nan 8.240 nan 0.000 0.530 354 S N 2.553 118.406 115.700 0.254 0.000 2.510 354 S HA 0.239 4.708 4.470 -0.001 0.000 0.279 354 S C -1.515 173.086 174.600 0.001 0.000 1.284 354 S CA -1.350 56.926 58.200 0.127 0.000 1.059 354 S CB 0.982 64.243 63.200 0.103 0.000 0.901 354 S HN 0.000 nan 8.310 nan 0.000 0.491 355 P HA -0.141 nan 4.420 nan 0.000 0.217 355 P C 0.258 177.490 177.300 -0.112 0.000 1.151 355 P CA 1.445 64.232 63.100 -0.521 0.000 0.849 355 P CB 0.014 31.572 31.700 -0.236 0.000 0.787 356 D N -3.552 116.838 120.400 -0.016 0.000 2.571 356 D HA 0.063 4.702 4.640 -0.001 0.000 0.239 356 D C -0.311 175.967 176.300 -0.037 0.000 1.267 356 D CA -0.769 53.242 54.000 0.018 0.000 0.823 356 D CB -1.402 39.404 40.800 0.010 0.000 1.056 356 D HN 0.033 nan 8.370 nan 0.000 0.494 357 C N 0.976 120.236 119.300 -0.067 0.000 4.165 357 C HA -0.151 4.309 4.460 -0.001 0.000 0.299 357 C C 1.884 176.843 174.990 -0.051 0.000 1.445 357 C CA 0.989 59.933 59.018 -0.124 0.000 2.029 357 C CB -3.263 24.285 27.740 -0.319 0.000 1.288 357 C HN 0.640 nan 8.230 nan 0.000 0.752 358 S N -1.670 114.024 115.700 -0.010 0.000 2.505 358 S HA 0.270 4.739 4.470 -0.001 0.000 0.216 358 S C 0.467 175.081 174.600 0.024 0.000 1.018 358 S CA 0.758 58.959 58.200 0.001 0.000 0.911 358 S CB 0.369 63.568 63.200 -0.003 0.000 0.818 358 S HN 1.052 nan 8.310 nan 0.000 0.497 359 T N -0.604 113.977 114.554 0.046 0.000 2.916 359 T HA 0.665 5.015 4.350 -0.001 0.000 0.292 359 T C -0.329 174.436 174.700 0.110 0.000 1.064 359 T CA -0.981 61.155 62.100 0.060 0.000 1.011 359 T CB 1.197 70.096 68.868 0.051 0.000 1.152 359 T HN 0.126 nan 8.240 nan 0.000 0.510 360 L N 1.414 122.690 121.223 0.090 0.000 2.796 360 L HA 0.350 4.689 4.340 -0.001 0.000 0.235 360 L C 1.237 178.214 176.870 0.178 0.000 1.344 360 L CA -0.618 54.292 54.840 0.117 0.000 1.245 360 L CB -0.393 41.642 42.059 -0.039 0.000 1.556 360 L HN 0.564 nan 8.230 nan 0.000 0.423 361 R N 1.927 122.553 120.500 0.210 0.000 2.522 361 R HA 0.150 4.489 4.340 -0.001 0.000 0.284 361 R C -2.178 174.270 176.300 0.248 0.000 1.032 361 R CA -1.326 54.884 56.100 0.183 0.000 1.049 361 R CB 0.543 30.938 30.300 0.159 0.000 0.956 361 R HN 0.026 nan 8.270 nan 0.000 0.422 362 P HA -0.109 nan 4.420 nan 0.000 0.266 362 P C -0.223 177.142 177.300 0.108 0.000 1.186 362 P CA 0.170 63.383 63.100 0.187 0.000 0.767 362 P CB 0.607 32.394 31.700 0.144 0.000 0.820 363 Q N 2.078 121.881 119.800 0.005 0.000 2.135 363 Q HA -0.131 4.208 4.340 -0.001 0.000 0.204 363 Q C 0.489 176.342 176.000 -0.244 0.000 0.981 363 Q CA 2.025 57.654 55.803 -0.290 0.000 0.856 363 Q CB -0.338 28.099 28.738 -0.503 0.000 0.902 363 Q HN 0.427 nan 8.270 nan 0.000 0.425 364 F N 0.245 120.226 119.950 0.051 0.000 2.791 364 F HA 0.268 4.795 4.527 -0.001 0.000 0.308 364 F C -0.364 175.465 175.800 0.050 0.000 1.138 364 F CA -1.393 56.622 58.000 0.025 0.000 1.294 364 F CB -0.165 38.852 39.000 0.027 0.000 0.975 364 F HN -0.034 nan 8.300 nan 0.000 0.512 365 D N 2.795 123.319 120.400 0.208 0.000 2.525 365 D HA 0.000 4.640 4.640 -0.001 0.000 0.235 365 D C -1.774 174.608 176.300 0.137 0.000 1.137 365 D CA -0.832 53.261 54.000 0.155 0.000 0.868 365 D CB 1.082 41.960 40.800 0.130 0.000 1.180 365 D HN 0.052 nan 8.370 nan 0.000 0.465 366 P HA 0.125 nan 4.420 nan 0.000 0.290 366 P C 1.054 178.396 177.300 0.071 0.000 1.447 366 P CA -0.261 62.888 63.100 0.081 0.000 1.127 366 P CB 0.216 31.945 31.700 0.047 0.000 1.555 367 I N -0.054 120.571 120.570 0.091 0.000 2.454 367 I HA -0.087 4.082 4.170 -0.001 0.000 0.254 367 I C 0.354 176.539 176.117 0.113 0.000 1.156 367 I CA 1.127 62.470 61.300 0.072 0.000 1.433 367 I CB -0.265 37.781 38.000 0.076 0.000 1.082 367 I HN -0.144 nan 8.210 nan 0.000 0.432 368 L N 0.961 122.286 121.223 0.170 0.000 2.282 368 L HA 0.358 4.698 4.340 -0.001 0.000 0.288 368 L C -0.515 176.443 176.870 0.148 0.000 1.033 368 L CA -0.121 54.846 54.840 0.211 0.000 0.807 368 L CB 1.177 43.385 42.059 0.249 0.000 1.209 368 L HN -0.075 nan 8.230 nan 0.000 0.423 369 L N 3.818 125.122 121.223 0.135 0.000 2.292 369 L HA 0.313 4.652 4.340 -0.001 0.000 0.284 369 L C 0.369 177.305 176.870 0.111 0.000 1.065 369 L CA -0.363 54.532 54.840 0.091 0.000 0.806 369 L CB 0.654 42.745 42.059 0.052 0.000 1.175 369 L HN 0.652 nan 8.230 nan 0.000 0.431 370 D N 1.640 122.093 120.400 0.088 0.000 2.907 370 D HA -0.208 4.432 4.640 -0.001 0.000 0.226 370 D C 0.349 176.711 176.300 0.104 0.000 1.141 370 D CA 0.793 54.846 54.000 0.087 0.000 0.779 370 D CB -0.429 40.424 40.800 0.088 0.000 1.095 370 D HN 0.667 nan 8.370 nan 0.000 0.430 371 E N 0.948 121.215 120.200 0.112 0.000 2.217 371 E HA 0.222 4.572 4.350 -0.001 0.000 0.279 371 E C -1.880 174.782 176.600 0.103 0.000 1.068 371 E CA -1.305 55.169 56.400 0.122 0.000 0.882 371 E CB 0.720 30.505 29.700 0.141 0.000 1.039 371 E HN 0.188 nan 8.360 nan 0.000 0.418 372 P HA 0.042 nan 4.420 nan 0.000 0.274 372 P C -0.729 176.597 177.300 0.043 0.000 1.237 372 P CA -0.296 62.841 63.100 0.061 0.000 0.793 372 P CB 1.043 32.779 31.700 0.062 0.000 0.977 373 V N -2.648 117.233 119.914 -0.054 0.000 3.078 373 V HA 0.616 4.735 4.120 -0.001 0.000 0.311 373 V C -2.750 173.140 176.094 -0.340 0.000 1.138 373 V CA -2.849 59.349 62.300 -0.170 0.000 1.007 373 V CB 1.485 33.231 31.823 -0.128 0.000 1.045 373 V HN 0.412 nan 8.190 nan 0.000 0.432 374 P HA 0.192 nan 4.420 nan 0.000 0.266 374 P C -0.653 176.387 177.300 -0.434 0.000 1.195 374 P CA 0.180 62.924 63.100 -0.593 0.000 0.768 374 P CB 1.198 32.375 31.700 -0.873 0.000 0.838 375 V N 4.145 123.872 119.914 -0.311 0.000 2.334 375 V HA 0.190 4.310 4.120 -0.001 0.000 0.281 375 V C 0.827 176.767 176.094 -0.257 0.000 1.016 375 V CA -0.271 61.882 62.300 -0.245 0.000 0.832 375 V CB 0.167 31.894 31.823 -0.159 0.000 0.999 375 V HN 0.805 nan 8.190 nan 0.000 0.439 376 N N 4.299 122.819 118.700 -0.299 0.000 2.754 376 N HA -0.183 4.557 4.740 -0.001 0.000 0.248 376 N C 0.967 176.250 175.510 -0.378 0.000 1.093 376 N CA 1.635 54.514 53.050 -0.285 0.000 0.699 376 N CB -1.029 37.351 38.487 -0.179 0.000 1.016 376 N HN 1.599 nan 8.380 nan 0.000 0.552 377 G N -1.010 107.391 108.800 -0.665 0.000 2.168 377 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.257 377 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.257 377 G C 0.081 174.833 174.900 -0.247 0.000 0.997 377 G CA 0.874 45.475 45.100 -0.831 0.000 0.708 377 G HN 0.748 nan 8.290 nan 0.000 0.520 378 R N -1.246 119.148 120.500 -0.177 0.000 2.740 378 R HA 0.722 5.061 4.340 -0.001 0.000 0.273 378 R C -0.704 175.593 176.300 -0.005 0.000 0.998 378 R CA -0.947 55.170 56.100 0.029 0.000 0.900 378 R CB 1.726 32.015 30.300 -0.018 0.000 1.223 378 R HN 0.142 nan 8.270 nan 0.000 0.466 379 I N 1.961 122.589 120.570 0.097 0.000 2.410 379 I HA 0.232 4.402 4.170 -0.001 0.000 0.286 379 I C -0.201 175.896 176.117 -0.034 0.000 1.009 379 I CA -0.700 60.596 61.300 -0.007 0.000 1.111 379 I CB 1.426 39.388 38.000 -0.063 0.000 1.262 379 I HN 0.483 nan 8.210 nan 0.000 0.443 380 H N 6.913 125.920 119.070 -0.105 0.000 2.629 380 H HA 0.102 4.657 4.556 -0.001 0.000 0.357 380 H C 0.797 176.036 175.328 -0.149 0.000 1.121 380 H CA 0.230 56.212 56.048 -0.111 0.000 1.406 380 H CB 1.615 31.328 29.762 -0.082 0.000 1.456 380 H HN 0.677 nan 8.280 nan 0.000 0.579 381 K N 1.420 121.498 120.400 -0.536 0.000 2.211 381 K HA -0.153 4.167 4.320 -0.001 0.000 0.204 381 K C 1.705 178.238 176.600 -0.111 0.000 1.047 381 K CA 1.674 57.696 56.287 -0.441 0.000 0.935 381 K CB -0.071 32.100 32.500 -0.548 0.000 0.728 381 K HN 0.459 nan 8.250 nan 0.000 0.452 382 S N 1.033 116.844 115.700 0.186 0.000 2.419 382 S HA -0.090 4.380 4.470 -0.001 0.000 0.233 382 S C 2.020 176.697 174.600 0.128 0.000 1.016 382 S CA 1.056 59.384 58.200 0.213 0.000 0.974 382 S CB -0.605 62.745 63.200 0.250 0.000 0.786 382 S HN 0.171 nan 8.310 nan 0.000 0.492 383 V N 1.757 121.726 119.914 0.092 0.000 2.626 383 V HA 0.011 4.131 4.120 -0.001 0.000 0.252 383 V C 2.079 178.215 176.094 0.070 0.000 1.067 383 V CA 1.308 63.641 62.300 0.055 0.000 1.081 383 V CB -0.828 31.005 31.823 0.017 0.000 0.686 383 V HN 0.532 nan 8.190 nan 0.000 0.468 384 L N -0.803 120.445 121.223 0.041 0.000 2.592 384 L HA 0.165 4.505 4.340 -0.001 0.000 0.227 384 L C 0.458 177.516 176.870 0.314 0.000 1.127 384 L CA 0.123 55.023 54.840 0.099 0.000 0.884 384 L CB -0.226 41.676 42.059 -0.262 0.000 1.065 384 L HN 0.219 nan 8.230 nan 0.000 0.457 385 D N 2.802 123.353 120.400 0.253 0.000 2.745 385 D HA 0.134 4.773 4.640 -0.001 0.000 0.229 385 D C 0.117 176.506 176.300 0.148 0.000 1.088 385 D CA 0.622 54.756 54.000 0.222 0.000 1.054 385 D CB 0.094 40.994 40.800 0.166 0.000 1.132 385 D HN 0.308 nan 8.370 nan 0.000 0.464 386 K N 0.515 121.018 120.400 0.171 0.000 2.508 386 K HA 0.417 4.736 4.320 -0.001 0.000 0.260 386 K C -2.790 173.859 176.600 0.081 0.000 0.949 386 K CA -2.047 54.310 56.287 0.116 0.000 0.834 386 K CB 2.365 34.945 32.500 0.134 0.000 1.365 386 K HN -0.184 nan 8.250 nan 0.000 0.437 387 P HA -0.093 nan 4.420 nan 0.000 0.265 387 P C 0.575 177.842 177.300 -0.056 0.000 1.187 387 P CA 1.071 64.159 63.100 -0.020 0.000 0.766 387 P CB 0.465 32.165 31.700 0.000 0.000 0.820 388 G N 2.281 110.988 108.800 -0.155 0.000 2.622 388 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.307 388 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.307 388 G C 0.462 175.040 174.900 -0.537 0.000 1.226 388 G CA 0.257 45.181 45.100 -0.294 0.000 0.997 388 G HN 0.437 nan 8.290 nan 0.000 0.551 389 F N 3.051 122.868 119.950 -0.222 0.000 2.732 389 F HA 0.422 4.949 4.527 -0.001 0.000 0.303 389 F C 2.217 177.951 175.800 -0.110 0.000 1.110 389 F CA 1.151 58.917 58.000 -0.391 0.000 1.355 389 F CB 0.284 39.161 39.000 -0.206 0.000 1.081 389 F HN 1.515 nan 8.300 nan 0.000 0.565 390 G N 0.740 109.606 108.800 0.111 0.000 2.155 390 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.257 390 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.257 390 G C 0.141 175.151 174.900 0.183 0.000 0.983 390 G CA 0.390 45.597 45.100 0.178 0.000 0.676 390 G HN 0.537 nan 8.290 nan 0.000 0.528 391 V N -4.456 115.580 119.914 0.202 0.000 3.155 391 V HA 0.979 5.099 4.120 -0.001 0.000 0.313 391 V C -0.259 176.078 176.094 0.405 0.000 1.162 391 V CA -1.301 61.151 62.300 0.252 0.000 1.048 391 V CB 2.085 34.050 31.823 0.237 0.000 1.092 391 V HN 0.246 nan 8.190 nan 0.000 0.447 392 E N 0.330 120.759 120.200 0.382 0.000 2.336 392 E HA 0.566 4.915 4.350 -0.001 0.000 0.267 392 E C -1.677 174.960 176.600 0.063 0.000 0.906 392 E CA -1.051 55.520 56.400 0.286 0.000 0.781 392 E CB 2.639 32.401 29.700 0.104 0.000 1.261 392 E HN 0.726 nan 8.360 nan 0.000 0.436 393 L N 2.564 123.449 121.223 -0.563 0.000 2.319 393 L HA 0.218 4.558 4.340 -0.001 0.000 0.280 393 L C -0.308 176.372 176.870 -0.317 0.000 1.099 393 L CA -0.174 54.245 54.840 -0.702 0.000 0.828 393 L CB 0.334 41.705 42.059 -1.146 0.000 1.150 393 L HN 0.369 nan 8.230 nan 0.000 0.442 394 N N 4.017 122.605 118.700 -0.187 0.000 2.508 394 N HA 0.116 4.856 4.740 -0.001 0.000 0.253 394 N C 0.593 175.981 175.510 -0.203 0.000 1.145 394 N CA 0.232 53.197 53.050 -0.143 0.000 0.973 394 N CB 0.203 38.646 38.487 -0.073 0.000 1.305 394 N HN 0.620 nan 8.380 nan 0.000 0.506 395 R N 1.383 121.743 120.500 -0.232 0.000 2.339 395 R HA -0.007 4.333 4.340 -0.001 0.000 0.199 395 R C 0.204 176.364 176.300 -0.232 0.000 1.018 395 R CA 0.377 56.315 56.100 -0.270 0.000 1.036 395 R CB 0.299 30.436 30.300 -0.272 0.000 0.899 395 R HN 0.468 nan 8.270 nan 0.000 0.473 396 D N 0.217 120.497 120.400 -0.200 0.000 2.269 396 D HA -0.052 4.588 4.640 -0.001 0.000 0.208 396 D C 0.362 176.450 176.300 -0.354 0.000 0.963 396 D CA 0.523 54.394 54.000 -0.215 0.000 0.864 396 D CB 0.006 40.715 40.800 -0.151 0.000 0.936 396 D HN 0.151 nan 8.370 nan 0.000 0.505 397 C N 1.093 120.210 119.300 -0.305 0.000 2.656 397 C HA 0.079 4.539 4.460 -0.001 0.000 0.391 397 C C 0.925 175.674 174.990 -0.401 0.000 1.300 397 C CA -0.635 58.179 59.018 -0.341 0.000 2.302 397 C CB 0.000 27.634 27.740 -0.178 0.000 2.655 397 C HN 0.356 nan 8.230 nan 0.000 0.656 398 H N 2.195 121.209 119.070 -0.093 0.000 2.855 398 H HA 0.217 4.772 4.556 -0.001 0.000 0.238 398 H C -0.207 175.027 175.328 -0.157 0.000 1.847 398 H CA -0.269 55.711 56.048 -0.113 0.000 1.368 398 H CB -0.413 29.299 29.762 -0.084 0.000 1.758 398 H HN 0.363 nan 8.280 nan 0.000 0.546 399 L N 1.994 123.137 121.223 -0.133 0.000 2.490 399 L HA -0.005 4.335 4.340 -0.001 0.000 0.274 399 L C 0.844 177.644 176.870 -0.118 0.000 1.201 399 L CA 0.831 55.567 54.840 -0.173 0.000 0.869 399 L CB 0.274 42.114 42.059 -0.364 0.000 1.123 399 L HN 0.203 nan 8.230 nan 0.000 0.484 400 K N 3.004 123.275 120.400 -0.215 0.000 2.244 400 K HA 0.514 4.834 4.320 -0.001 0.000 0.260 400 K C -0.437 176.191 176.600 0.047 0.000 0.951 400 K CA -1.008 55.137 56.287 -0.236 0.000 0.826 400 K CB 1.898 33.964 32.500 -0.724 0.000 1.108 400 K HN 0.210 nan 8.250 nan 0.000 0.433 401 R N 3.996 124.591 120.500 0.158 0.000 2.471 401 R HA 0.172 4.512 4.340 -0.001 0.000 0.292 401 R C -1.661 174.638 176.300 -0.000 0.000 1.192 401 R CA -1.598 54.545 56.100 0.072 0.000 1.257 401 R CB 0.347 30.694 30.300 0.077 0.000 1.130 401 R HN 0.410 nan 8.270 nan 0.000 0.558 402 P HA -0.062 nan 4.420 nan 0.000 0.222 402 P C -0.733 176.216 177.300 -0.585 0.000 1.153 402 P CA 0.999 63.928 63.100 -0.286 0.000 0.798 402 P CB 0.307 31.814 31.700 -0.321 0.000 0.796 403 Y N -0.405 119.931 120.300 0.060 0.000 2.576 403 Y HA 0.499 5.048 4.550 -0.001 0.000 0.346 403 Y C 0.623 176.514 175.900 -0.015 0.000 1.018 403 Y CA -0.823 57.288 58.100 0.018 0.000 1.050 403 Y CB 1.942 40.398 38.460 -0.005 0.000 1.280 403 Y HN -0.134 nan 8.280 nan 0.000 0.474 404 S N 0.705 116.511 115.700 0.176 0.000 2.607 404 S HA 0.789 5.259 4.470 -0.001 0.000 0.273 404 S C -1.526 173.156 174.600 0.136 0.000 1.148 404 S CA -0.793 57.458 58.200 0.086 0.000 0.833 404 S CB 2.653 65.847 63.200 -0.009 0.000 1.130 404 S HN 0.936 nan 8.310 nan 0.000 0.470 405 H N 0.000 119.055 119.070 -0.026 0.000 2.539 405 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 405 H CA 0.000 56.030 56.048 -0.030 0.000 1.023 405 H CB 0.000 29.729 29.762 -0.055 0.000 1.292 405 H HN 0.000 nan 8.280 nan 0.000 0.496