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 3d46_1_B 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 E N 1.988 122.191 120.200 0.005 0.000 2.404 2 E HA 0.215 4.564 4.350 -0.002 0.000 0.261 2 E C -0.598 176.006 176.600 0.007 0.000 1.074 2 E CA -0.022 56.381 56.400 0.005 0.000 0.917 2 E CB 0.439 30.142 29.700 0.004 0.000 0.965 2 E HN 0.438 nan 8.360 nan 0.000 0.433 3 N N 1.771 120.475 118.700 0.007 0.000 2.492 3 N HA 0.070 4.809 4.740 -0.002 0.000 0.260 3 N C 0.519 176.035 175.510 0.010 0.000 1.215 3 N CA -0.048 53.007 53.050 0.008 0.000 0.923 3 N CB 0.515 39.006 38.487 0.007 0.000 1.092 3 N HN 0.402 nan 8.380 nan 0.000 0.448 4 I N -1.352 119.225 120.570 0.013 0.000 2.938 4 I HA 0.122 4.291 4.170 -0.002 0.000 0.285 4 I C 1.013 177.140 176.117 0.016 0.000 1.182 4 I CA -0.632 60.677 61.300 0.016 0.000 1.388 4 I CB 0.489 38.503 38.000 0.023 0.000 1.390 4 I HN 0.394 nan 8.210 nan 0.000 0.600 5 M N 4.566 124.177 119.600 0.017 0.000 2.251 5 M HA 0.090 4.570 4.480 -0.002 0.000 0.343 5 M C 0.210 176.525 176.300 0.025 0.000 1.245 5 M CA 0.148 55.458 55.300 0.016 0.000 1.061 5 M CB 0.409 33.015 32.600 0.010 0.000 1.723 5 M HN 0.919 nan 8.290 nan 0.000 0.449 6 T N 4.431 118.998 114.554 0.022 0.000 2.869 6 T HA 0.539 4.888 4.350 -0.002 0.000 0.295 6 T C -0.348 174.373 174.700 0.035 0.000 0.987 6 T CA -0.825 61.290 62.100 0.025 0.000 1.109 6 T CB 0.663 69.542 68.868 0.018 0.000 0.932 6 T HN 0.683 nan 8.240 nan 0.000 0.518 7 L N 4.444 125.693 121.223 0.042 0.000 2.346 7 L HA 0.560 4.899 4.340 -0.002 0.000 0.276 7 L C -1.808 175.086 176.870 0.039 0.000 1.006 7 L CA -2.322 52.553 54.840 0.058 0.000 0.817 7 L CB 2.162 44.275 42.059 0.090 0.000 1.272 7 L HN 0.615 nan 8.230 nan 0.000 0.421 8 P HA 0.307 nan 4.420 nan 0.000 0.278 8 P C -1.193 176.116 177.300 0.015 0.000 1.258 8 P CA -0.676 62.438 63.100 0.024 0.000 0.811 8 P CB 1.278 32.996 31.700 0.029 0.000 1.063 9 K N 0.717 121.117 120.400 -0.001 0.000 2.090 9 K HA 0.449 4.768 4.320 -0.002 0.000 0.249 9 K C 0.394 176.985 176.600 -0.015 0.000 0.995 9 K CA -0.908 55.371 56.287 -0.013 0.000 0.914 9 K CB 0.677 33.165 32.500 -0.021 0.000 1.057 9 K HN 0.462 nan 8.250 nan 0.000 0.462 10 I N 2.056 122.614 120.570 -0.019 0.000 2.416 10 I HA 0.029 4.198 4.170 -0.002 0.000 0.288 10 I C 1.659 177.743 176.117 -0.055 0.000 1.051 10 I CA 0.179 61.471 61.300 -0.014 0.000 1.375 10 I CB 0.886 38.887 38.000 0.002 0.000 1.407 10 I HN 0.568 nan 8.210 nan 0.000 0.516 11 K N 5.104 125.443 120.400 -0.102 0.000 2.172 11 K HA 0.139 4.458 4.320 -0.002 0.000 0.203 11 K C 0.202 176.564 176.600 -0.396 0.000 1.040 11 K CA 0.591 56.697 56.287 -0.301 0.000 0.974 11 K CB 0.456 32.704 32.500 -0.420 0.000 0.857 11 K HN 0.562 nan 8.250 nan 0.000 0.464 12 H N -0.962 118.143 119.070 0.059 0.000 2.928 12 H HA 0.371 4.925 4.556 -0.002 0.000 0.371 12 H C -1.534 173.851 175.328 0.096 0.000 1.186 12 H CA -0.836 55.255 56.048 0.072 0.000 1.134 12 H CB 1.895 31.681 29.762 0.040 0.000 1.824 12 H HN -0.067 nan 8.280 nan 0.000 0.554 13 V N 2.634 122.708 119.914 0.268 0.000 2.638 13 V HA 0.537 4.656 4.120 -0.002 0.000 0.306 13 V C -1.122 175.061 176.094 0.149 0.000 1.052 13 V CA -0.588 61.820 62.300 0.179 0.000 0.885 13 V CB 1.628 33.521 31.823 0.116 0.000 0.999 13 V HN 0.609 nan 8.190 nan 0.000 0.424 14 R N 4.257 124.776 120.500 0.030 0.000 2.744 14 R HA 0.887 5.226 4.340 -0.002 0.000 0.279 14 R C -0.851 175.249 176.300 -0.333 0.000 0.977 14 R CA -0.443 55.503 56.100 -0.256 0.000 0.906 14 R CB 2.057 32.026 30.300 -0.551 0.000 1.197 14 R HN 0.889 nan 8.270 nan 0.000 0.463 15 A N 2.126 124.665 122.820 -0.468 0.000 2.393 15 A HA 0.817 5.136 4.320 -0.002 0.000 0.306 15 A C -1.361 176.053 177.584 -0.284 0.000 1.050 15 A CA -0.680 51.242 52.037 -0.191 0.000 0.724 15 A CB 1.528 20.535 19.000 0.012 0.000 1.248 15 A HN 0.553 nan 8.150 nan 0.000 0.424 16 W N 0.810 122.199 121.300 0.148 0.000 3.017 16 W HA 0.696 5.356 4.660 -0.001 0.000 0.341 16 W C -0.960 175.679 176.519 0.201 0.000 1.180 16 W CA -0.506 56.906 57.345 0.112 0.000 1.097 16 W CB 2.046 31.511 29.460 0.008 0.000 1.468 16 W HN 0.802 nan 8.180 nan 0.000 0.584 17 F N 0.781 120.897 119.950 0.276 0.000 2.645 17 F HA 0.806 5.332 4.527 -0.002 0.000 0.310 17 F C -1.218 174.634 175.800 0.088 0.000 1.102 17 F CA -1.544 56.547 58.000 0.151 0.000 0.952 17 F CB 0.971 40.035 39.000 0.108 0.000 1.326 17 F HN 0.234 nan 8.300 nan 0.000 0.456 18 I N -0.114 120.582 120.570 0.210 0.000 2.994 18 I HA 0.978 5.147 4.170 -0.002 0.000 0.306 18 I C 0.156 176.410 176.117 0.228 0.000 1.195 18 I CA -0.818 60.520 61.300 0.063 0.000 1.001 18 I CB 1.768 39.779 38.000 0.018 0.000 1.244 18 I HN 1.457 nan 8.210 nan 0.000 0.437 19 G N 2.114 111.011 108.800 0.163 0.000 2.697 19 G HA2 0.365 4.324 3.960 -0.002 0.000 0.240 19 G HA3 0.365 4.324 3.960 -0.002 0.000 0.240 19 G C 0.306 175.326 174.900 0.200 0.000 1.346 19 G CA 0.074 45.265 45.100 0.152 0.000 0.887 19 G HN 2.872 nan 8.290 nan 0.000 0.569 20 G N -2.704 106.162 108.800 0.110 0.000 2.795 20 G HA2 0.388 4.347 3.960 -0.002 0.000 0.664 20 G HA3 0.388 4.347 3.960 -0.002 0.000 0.664 20 G C 1.207 176.133 174.900 0.044 0.000 1.381 20 G CA 1.230 46.364 45.100 0.057 0.000 0.853 20 G HN 2.488 nan 8.290 nan 0.000 0.545 21 A N -0.990 121.829 122.820 -0.001 0.000 2.070 21 A HA 0.259 4.578 4.320 -0.002 0.000 0.220 21 A C 2.323 179.917 177.584 0.017 0.000 1.159 21 A CA 2.974 55.010 52.037 -0.001 0.000 0.656 21 A CB -0.570 18.416 19.000 -0.023 0.000 0.800 21 A HN 2.360 nan 8.150 nan 0.000 0.453 22 T N -4.448 110.122 114.554 0.028 0.000 3.134 22 T HA 0.697 5.046 4.350 -0.002 0.000 0.260 22 T C 0.399 175.222 174.700 0.205 0.000 1.027 22 T CA 0.492 62.641 62.100 0.081 0.000 0.913 22 T CB 0.132 69.017 68.868 0.029 0.000 1.046 22 T HN 0.655 nan 8.240 nan 0.000 0.553 23 A N 0.937 123.877 122.820 0.200 0.000 3.502 23 A HA 0.735 5.054 4.320 -0.002 0.000 0.264 23 A C -1.094 176.542 177.584 0.088 0.000 1.099 23 A CA -0.847 51.286 52.037 0.161 0.000 0.690 23 A CB 0.546 19.692 19.000 0.245 0.000 1.449 23 A HN 0.327 nan 8.150 nan 0.000 0.700 24 E N 1.422 121.660 120.200 0.064 0.000 2.105 24 E HA 0.237 4.586 4.350 -0.002 0.000 0.285 24 E C -0.642 175.992 176.600 0.055 0.000 1.055 24 E CA -0.548 55.884 56.400 0.055 0.000 0.843 24 E CB 0.398 30.129 29.700 0.051 0.000 1.067 24 E HN 0.289 nan 8.360 nan 0.000 0.398 25 K N 2.489 122.915 120.400 0.044 0.000 2.448 25 K HA 0.081 4.400 4.320 -0.002 0.000 0.278 25 K C 0.754 177.374 176.600 0.033 0.000 1.009 25 K CA 0.907 57.214 56.287 0.034 0.000 0.995 25 K CB 0.897 33.409 32.500 0.020 0.000 0.917 25 K HN 0.906 nan 8.250 nan 0.000 0.481 26 G N 1.282 110.099 108.800 0.028 0.000 2.132 26 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.234 26 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.234 26 G C 0.863 175.789 174.900 0.044 0.000 0.989 26 G CA 0.394 45.511 45.100 0.029 0.000 0.676 26 G HN 0.659 nan 8.290 nan 0.000 0.522 27 A N -0.412 122.438 122.820 0.051 0.000 2.121 27 A HA 0.480 4.799 4.320 -0.002 0.000 0.218 27 A C 2.902 180.524 177.584 0.063 0.000 1.154 27 A CA 2.042 54.114 52.037 0.058 0.000 0.679 27 A CB -0.587 18.451 19.000 0.064 0.000 0.795 27 A HN 2.651 nan 8.150 nan 0.000 0.458 28 G N -1.339 107.496 108.800 0.059 0.000 2.561 28 G HA2 0.104 4.063 3.960 -0.002 0.000 0.289 28 G HA3 0.104 4.063 3.960 -0.002 0.000 0.289 28 G C 1.519 176.468 174.900 0.081 0.000 1.169 28 G CA 1.152 46.293 45.100 0.067 0.000 0.980 28 G HN 2.327 nan 8.290 nan 0.000 0.550 29 G N -1.368 107.499 108.800 0.112 0.000 2.556 29 G HA2 0.134 4.093 3.960 -0.002 0.000 0.283 29 G HA3 0.134 4.093 3.960 -0.002 0.000 0.283 29 G C 1.992 176.962 174.900 0.117 0.000 1.177 29 G CA 2.219 47.390 45.100 0.118 0.000 0.978 29 G HN 2.433 nan 8.290 nan 0.000 0.554 30 G N 0.029 108.795 108.800 -0.057 0.000 2.422 30 G HA2 0.114 4.073 3.960 -0.002 0.000 0.218 30 G HA3 0.114 4.073 3.960 -0.002 0.000 0.218 30 G C 0.725 175.552 174.900 -0.122 0.000 1.140 30 G CA 1.482 46.436 45.100 -0.243 0.000 0.775 30 G HN 0.855 nan 8.290 nan 0.000 0.545 31 D N -0.282 120.116 120.400 -0.003 0.000 2.422 31 D HA 0.183 4.822 4.640 -0.002 0.000 0.227 31 D C 0.894 177.219 176.300 0.042 0.000 1.190 31 D CA -0.794 53.248 54.000 0.071 0.000 0.905 31 D CB 0.177 41.044 40.800 0.112 0.000 1.034 31 D HN 0.297 nan 8.370 nan 0.000 0.507 32 Y N 1.738 122.114 120.300 0.127 0.000 2.228 32 Y HA -0.219 4.330 4.550 -0.002 0.000 0.285 32 Y C 1.738 177.454 175.900 -0.306 0.000 1.178 32 Y CA 1.436 59.467 58.100 -0.116 0.000 1.202 32 Y CB -0.483 37.840 38.460 -0.229 0.000 0.974 32 Y HN 0.630 nan 8.280 nan 0.000 0.527 33 H N -2.006 117.165 119.070 0.168 0.000 2.539 33 H HA 0.062 4.617 4.556 -0.002 0.000 0.269 33 H C 0.231 175.500 175.328 -0.098 0.000 0.980 33 H CA 0.210 56.228 56.048 -0.050 0.000 1.152 33 H CB 0.123 29.853 29.762 -0.054 0.000 1.407 33 H HN 0.053 nan 8.280 nan 0.000 0.564 34 D N 1.806 122.228 120.400 0.038 0.000 2.619 34 D HA 0.027 4.666 4.640 -0.002 0.000 0.224 34 D C -0.234 176.052 176.300 -0.024 0.000 1.133 34 D CA -0.158 53.850 54.000 0.013 0.000 1.017 34 D CB -0.059 40.769 40.800 0.046 0.000 1.077 34 D HN 0.210 nan 8.370 nan 0.000 0.503 35 Q N 0.051 119.799 119.800 -0.085 0.000 2.385 35 Q HA 0.614 4.953 4.340 -0.002 0.000 0.262 35 Q C 0.719 176.703 176.000 -0.027 0.000 1.050 35 Q CA -1.017 54.730 55.803 -0.094 0.000 0.903 35 Q CB 0.948 29.483 28.738 -0.338 0.000 1.325 35 Q HN 0.321 nan 8.270 nan 0.000 0.485 36 G N -0.807 108.016 108.800 0.039 0.000 2.531 36 G HA2 0.510 4.469 3.960 -0.002 0.000 0.253 36 G HA3 0.510 4.469 3.960 -0.002 0.000 0.253 36 G C -0.076 174.857 174.900 0.055 0.000 1.439 36 G CA -0.062 45.067 45.100 0.049 0.000 1.056 36 G HN 0.486 nan 8.290 nan 0.000 0.555 37 G N -1.920 106.914 108.800 0.056 0.000 2.547 37 G HA2 0.366 4.325 3.960 -0.002 0.000 0.291 37 G HA3 0.366 4.325 3.960 -0.002 0.000 0.291 37 G C 0.263 175.209 174.900 0.077 0.000 1.211 37 G CA -0.012 45.120 45.100 0.053 0.000 0.950 37 G HN 0.697 nan 8.290 nan 0.000 0.504 38 N N -0.523 118.218 118.700 0.067 0.000 2.725 38 N HA -0.172 4.567 4.740 -0.002 0.000 0.249 38 N C -0.255 175.308 175.510 0.089 0.000 1.103 38 N CA 0.983 54.075 53.050 0.069 0.000 0.707 38 N CB -1.240 37.277 38.487 0.050 0.000 1.043 38 N HN 0.686 nan 8.380 nan 0.000 0.553 39 H N 0.501 119.577 119.070 0.010 0.000 2.467 39 H HA 0.081 4.636 4.556 -0.001 0.000 0.326 39 H C 1.485 176.791 175.328 -0.037 0.000 1.094 39 H CA -0.446 55.596 56.048 -0.011 0.000 1.253 39 H CB 0.424 30.127 29.762 -0.098 0.000 1.439 39 H HN 0.349 nan 8.280 nan 0.000 0.479 40 W N 5.460 126.833 121.300 0.121 0.000 2.350 40 W HA -0.147 4.512 4.660 -0.002 0.000 0.289 40 W C 0.969 177.627 176.519 0.232 0.000 1.215 40 W CA 0.457 57.894 57.345 0.154 0.000 1.236 40 W CB -0.857 28.653 29.460 0.085 0.000 1.130 40 W HN 0.548 nan 8.180 nan 0.000 0.541 41 I N 1.563 121.490 120.570 -1.072 0.000 3.083 41 I HA -0.201 3.968 4.170 -0.002 0.000 0.273 41 I C 0.901 176.704 176.117 -0.524 0.000 1.297 41 I CA 1.822 62.342 61.300 -1.300 0.000 1.452 41 I CB -0.405 36.803 38.000 -1.321 0.000 1.078 41 I HN -0.120 nan 8.210 nan 0.000 0.484 42 D N -0.473 119.770 120.400 -0.262 0.000 2.540 42 D HA 0.013 4.652 4.640 -0.002 0.000 0.229 42 D C -0.109 176.165 176.300 -0.044 0.000 1.250 42 D CA -0.173 53.724 54.000 -0.172 0.000 0.817 42 D CB 0.154 40.863 40.800 -0.152 0.000 1.060 42 D HN 0.044 nan 8.370 nan 0.000 0.508 43 D N 0.026 120.456 120.400 0.050 0.000 2.483 43 D HA 0.086 4.725 4.640 -0.002 0.000 0.220 43 D C -0.341 176.108 176.300 0.248 0.000 1.173 43 D CA -0.080 54.007 54.000 0.144 0.000 0.964 43 D CB -0.677 40.237 40.800 0.190 0.000 1.046 43 D HN 0.268 nan 8.370 nan 0.000 0.517 44 H N 2.469 121.560 119.070 0.036 0.000 2.604 44 H HA -0.180 4.375 4.556 -0.002 0.000 0.321 44 H C -0.433 174.932 175.328 0.063 0.000 1.132 44 H CA -0.038 56.012 56.048 0.005 0.000 1.129 44 H CB -0.853 28.848 29.762 -0.102 0.000 1.526 44 H HN 0.315 nan 8.280 nan 0.000 0.415 45 I N 1.217 121.816 120.570 0.049 0.000 2.441 45 I HA 0.260 4.429 4.170 -0.002 0.000 0.287 45 I C 1.346 177.442 176.117 -0.035 0.000 1.049 45 I CA 0.298 61.570 61.300 -0.047 0.000 1.381 45 I CB 0.654 38.573 38.000 -0.135 0.000 1.409 45 I HN 0.497 nan 8.210 nan 0.000 0.523 46 A N 5.865 128.685 122.820 0.001 0.000 2.477 46 A HA 0.503 4.822 4.320 -0.002 0.000 0.246 46 A C 0.578 178.268 177.584 0.177 0.000 1.078 46 A CA 0.136 52.224 52.037 0.085 0.000 0.770 46 A CB -0.009 19.062 19.000 0.118 0.000 1.011 46 A HN 0.904 nan 8.150 nan 0.000 0.494 47 T N -0.702 113.965 114.554 0.187 0.000 2.731 47 T HA 0.611 4.960 4.350 -0.002 0.000 0.300 47 T C -2.700 172.065 174.700 0.110 0.000 1.283 47 T CA -1.135 61.134 62.100 0.282 0.000 1.005 47 T CB 1.255 70.326 68.868 0.338 0.000 1.420 47 T HN 0.121 nan 8.240 nan 0.000 0.503 48 P HA 0.107 nan 4.420 nan 0.000 0.225 48 P C 1.169 178.390 177.300 -0.133 0.000 1.148 48 P CA 0.762 63.811 63.100 -0.085 0.000 0.779 48 P CB 0.040 31.649 31.700 -0.151 0.000 0.780 49 M N -1.837 117.666 119.600 -0.161 0.000 2.414 49 M HA 0.087 4.566 4.480 -0.002 0.000 0.251 49 M C 1.613 177.936 176.300 0.039 0.000 1.116 49 M CA 0.784 56.032 55.300 -0.086 0.000 1.056 49 M CB -0.989 31.378 32.600 -0.388 0.000 1.388 49 M HN -0.036 nan 8.290 nan 0.000 0.487 50 S N 1.196 116.897 115.700 0.002 0.000 2.547 50 S HA -0.133 4.336 4.470 -0.002 0.000 0.235 50 S C 1.571 176.033 174.600 -0.228 0.000 0.980 50 S CA 0.756 58.955 58.200 -0.001 0.000 0.941 50 S CB -0.681 62.549 63.200 0.051 0.000 0.763 50 S HN 0.645 nan 8.310 nan 0.000 0.532 51 K N -0.428 119.641 120.400 -0.553 0.000 2.432 51 K HA 0.012 4.331 4.320 -0.002 0.000 0.196 51 K C -0.545 175.688 176.600 -0.612 0.000 1.038 51 K CA 0.245 55.879 56.287 -1.088 0.000 0.986 51 K CB -0.319 31.622 32.500 -0.932 0.000 0.782 51 K HN 0.400 nan 8.250 nan 0.000 0.485 52 Y N 1.991 122.204 120.300 -0.145 0.000 2.327 52 Y HA 0.240 4.789 4.550 -0.002 0.000 0.336 52 Y C 1.500 177.374 175.900 -0.043 0.000 1.035 52 Y CA -1.356 56.726 58.100 -0.030 0.000 1.165 52 Y CB 1.402 39.945 38.460 0.139 0.000 1.181 52 Y HN -0.074 nan 8.280 nan 0.000 0.494 53 R N 1.194 121.750 120.500 0.093 0.000 2.113 53 R HA -0.215 4.124 4.340 -0.002 0.000 0.244 53 R C 0.649 176.912 176.300 -0.062 0.000 1.142 53 R CA 2.308 58.422 56.100 0.024 0.000 0.953 53 R CB 0.047 30.360 30.300 0.023 0.000 0.860 53 R HN 0.758 nan 8.270 nan 0.000 0.438 54 D N -0.986 119.292 120.400 -0.203 0.000 2.348 54 D HA -0.125 4.514 4.640 -0.002 0.000 0.216 54 D C 0.273 176.190 176.300 -0.640 0.000 0.970 54 D CA 1.046 54.757 54.000 -0.482 0.000 0.889 54 D CB 0.137 40.483 40.800 -0.757 0.000 0.912 54 D HN 0.411 nan 8.370 nan 0.000 0.524 55 Y N -0.271 120.081 120.300 0.088 0.000 2.682 55 Y HA 0.220 4.769 4.550 -0.001 0.000 0.251 55 Y C 1.746 177.690 175.900 0.074 0.000 1.172 55 Y CA -0.713 57.458 58.100 0.120 0.000 1.186 55 Y CB 0.181 38.758 38.460 0.195 0.000 1.216 55 Y HN -0.101 nan 8.280 nan 0.000 0.540 56 E N 0.563 120.800 120.200 0.062 0.000 2.076 56 E HA -0.209 4.140 4.350 -0.002 0.000 0.190 56 E C 1.929 178.367 176.600 -0.270 0.000 0.979 56 E CA 1.022 57.368 56.400 -0.090 0.000 0.807 56 E CB 0.330 29.980 29.700 -0.083 0.000 0.761 56 E HN 0.316 nan 8.360 nan 0.000 0.454 57 Q N 0.761 120.476 119.800 -0.140 0.000 2.123 57 Q HA 0.024 4.363 4.340 -0.002 0.000 0.199 57 Q C 0.125 176.094 176.000 -0.051 0.000 0.966 57 Q CA 0.871 56.620 55.803 -0.091 0.000 0.845 57 Q CB 0.267 29.018 28.738 0.021 0.000 0.907 57 Q HN 0.083 nan 8.270 nan 0.000 0.439 58 S N -0.793 114.891 115.700 -0.026 0.000 2.594 58 S HA 0.432 4.901 4.470 -0.002 0.000 0.296 58 S C 0.086 174.625 174.600 -0.101 0.000 1.124 58 S CA -0.778 57.388 58.200 -0.057 0.000 1.011 58 S CB 0.905 64.075 63.200 -0.049 0.000 1.016 58 S HN 0.364 nan 8.310 nan 0.000 0.485 59 R N 2.560 122.901 120.500 -0.264 0.000 2.148 59 R HA -0.021 4.318 4.340 -0.002 0.000 0.223 59 R C 1.914 177.645 176.300 -0.949 0.000 1.088 59 R CA 1.113 56.811 56.100 -0.671 0.000 0.985 59 R CB -0.112 29.787 30.300 -0.667 0.000 0.880 59 R HN 0.721 nan 8.270 nan 0.000 0.451 60 Q N 0.316 119.826 119.800 -0.484 0.000 2.124 60 Q HA -0.143 4.196 4.340 -0.002 0.000 0.202 60 Q C 2.223 178.064 176.000 -0.265 0.000 0.977 60 Q CA 1.936 57.525 55.803 -0.356 0.000 0.850 60 Q CB -0.048 28.574 28.738 -0.193 0.000 0.901 60 Q HN 0.355 nan 8.270 nan 0.000 0.429 61 S N 0.790 116.404 115.700 -0.144 0.000 2.400 61 S HA -0.170 4.299 4.470 -0.002 0.000 0.232 61 S C 1.613 176.321 174.600 0.180 0.000 1.025 61 S CA 1.226 59.465 58.200 0.066 0.000 0.993 61 S CB -0.548 62.752 63.200 0.166 0.000 0.808 61 S HN 0.563 nan 8.310 nan 0.000 0.478 62 F N 0.749 120.729 119.950 0.049 0.000 2.765 62 F HA 0.623 5.149 4.527 -0.002 0.000 0.302 62 F C 1.282 176.986 175.800 -0.160 0.000 1.111 62 F CA -0.615 57.250 58.000 -0.226 0.000 1.359 62 F CB -0.619 38.143 39.000 -0.396 0.000 1.097 62 F HN 0.326 nan 8.300 nan 0.000 0.577 63 G N 1.655 110.310 108.800 -0.242 0.000 2.173 63 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.174 63 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.174 63 G C 0.661 175.453 174.900 -0.180 0.000 1.025 63 G CA 0.137 45.154 45.100 -0.139 0.000 0.706 63 G HN 0.574 nan 8.290 nan 0.000 0.499 64 I N 0.498 120.769 120.570 -0.499 0.000 3.176 64 I HA -0.045 4.124 4.170 -0.002 0.000 0.275 64 I C 1.680 177.726 176.117 -0.119 0.000 1.298 64 I CA 1.552 62.662 61.300 -0.317 0.000 1.445 64 I CB 0.062 37.675 38.000 -0.645 0.000 1.075 64 I HN 0.396 nan 8.210 nan 0.000 0.482 65 N N -0.021 118.608 118.700 -0.119 0.000 2.204 65 N HA -0.042 4.697 4.740 -0.002 0.000 0.219 65 N C 1.226 176.727 175.510 -0.015 0.000 1.151 65 N CA 0.643 53.674 53.050 -0.033 0.000 0.867 65 N CB -0.506 37.949 38.487 -0.052 0.000 1.043 65 N HN 0.278 nan 8.380 nan 0.000 0.516 66 V N -1.715 118.184 119.914 -0.025 0.000 2.667 66 V HA 0.017 4.136 4.120 -0.002 0.000 0.252 66 V C 1.880 177.960 176.094 -0.024 0.000 1.065 66 V CA 0.864 63.150 62.300 -0.023 0.000 1.083 66 V CB -0.724 31.082 31.823 -0.029 0.000 0.692 66 V HN 0.154 nan 8.190 nan 0.000 0.468 67 L N 0.975 122.191 121.223 -0.010 0.000 2.068 67 L HA 0.437 4.776 4.340 -0.002 0.000 0.204 67 L C 1.761 178.634 176.870 0.005 0.000 1.076 67 L CA 1.038 55.866 54.840 -0.020 0.000 0.753 67 L CB -1.244 40.809 42.059 -0.009 0.000 0.910 67 L HN 0.661 nan 8.230 nan 0.000 0.439 68 G N -0.013 108.818 108.800 0.051 0.000 2.645 68 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.239 68 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.239 68 G C -0.220 174.744 174.900 0.108 0.000 1.331 68 G CA -0.308 44.847 45.100 0.093 0.000 0.890 68 G HN 0.126 nan 8.290 nan 0.000 0.572 69 T N 0.772 115.412 114.554 0.144 0.000 2.799 69 T HA 0.522 4.871 4.350 -0.002 0.000 0.286 69 T C 0.126 174.938 174.700 0.187 0.000 0.973 69 T CA 0.043 62.220 62.100 0.128 0.000 1.035 69 T CB 1.534 70.458 68.868 0.093 0.000 0.932 69 T HN 1.061 nan 8.240 nan 0.000 0.469 70 L N 4.487 125.797 121.223 0.146 0.000 2.309 70 L HA 0.719 5.058 4.340 -0.002 0.000 0.282 70 L C -1.306 175.671 176.870 0.178 0.000 1.036 70 L CA -0.421 54.531 54.840 0.186 0.000 0.806 70 L CB 0.601 42.743 42.059 0.139 0.000 1.220 70 L HN 0.541 nan 8.230 nan 0.000 0.429 71 I N 5.429 126.158 120.570 0.265 0.000 2.436 71 I HA 0.493 4.662 4.170 -0.002 0.000 0.289 71 I C -0.841 175.501 176.117 0.376 0.000 1.010 71 I CA -0.395 61.092 61.300 0.312 0.000 1.098 71 I CB 2.056 40.258 38.000 0.338 0.000 1.266 71 I HN 0.276 nan 8.210 nan 0.000 0.434 72 V N 5.606 125.718 119.914 0.330 0.000 2.448 72 V HA 0.487 4.606 4.120 -0.002 0.000 0.295 72 V C -0.344 175.984 176.094 0.389 0.000 1.025 72 V CA -0.626 61.852 62.300 0.296 0.000 0.859 72 V CB 1.839 33.770 31.823 0.180 0.000 0.988 72 V HN 0.733 nan 8.190 nan 0.000 0.431 73 E N 3.460 123.907 120.200 0.412 0.000 2.210 73 E HA 0.673 5.022 4.350 -0.002 0.000 0.266 73 E C -1.830 174.952 176.600 0.302 0.000 0.883 73 E CA -0.501 56.160 56.400 0.435 0.000 0.761 73 E CB 2.316 32.361 29.700 0.575 0.000 1.156 73 E HN 0.460 nan 8.360 nan 0.000 0.412 74 V N 3.984 124.058 119.914 0.267 0.000 2.459 74 V HA 0.336 4.455 4.120 -0.002 0.000 0.295 74 V C -0.312 175.901 176.094 0.199 0.000 1.029 74 V CA -0.661 61.761 62.300 0.203 0.000 0.874 74 V CB 1.591 33.509 31.823 0.159 0.000 0.985 74 V HN 0.708 nan 8.190 nan 0.000 0.438 75 E N 3.037 123.350 120.200 0.187 0.000 2.158 75 E HA 0.713 5.062 4.350 -0.002 0.000 0.271 75 E C -0.344 176.316 176.600 0.101 0.000 0.911 75 E CA -0.557 55.944 56.400 0.168 0.000 0.767 75 E CB 1.858 31.693 29.700 0.225 0.000 1.120 75 E HN 0.854 nan 8.360 nan 0.000 0.405 76 A N 3.565 126.434 122.820 0.083 0.000 2.272 76 A HA 0.178 4.497 4.320 -0.002 0.000 0.275 76 A C 0.886 178.482 177.584 0.019 0.000 1.096 76 A CA -0.377 51.686 52.037 0.043 0.000 0.822 76 A CB 0.519 19.553 19.000 0.056 0.000 1.088 76 A HN 0.825 nan 8.150 nan 0.000 0.495 77 E N 0.868 121.065 120.200 -0.005 0.000 2.265 77 E HA -0.166 4.183 4.350 -0.002 0.000 0.196 77 E C 0.730 177.337 176.600 0.011 0.000 0.996 77 E CA 1.302 57.693 56.400 -0.015 0.000 0.832 77 E CB -0.131 29.557 29.700 -0.021 0.000 0.756 77 E HN 0.753 nan 8.360 nan 0.000 0.491 78 N N 0.011 118.726 118.700 0.025 0.000 2.314 78 N HA -0.021 4.718 4.740 -0.002 0.000 0.200 78 N C 0.056 175.591 175.510 0.043 0.000 1.135 78 N CA 0.024 53.093 53.050 0.031 0.000 0.835 78 N CB 0.353 38.858 38.487 0.031 0.000 0.989 78 N HN -0.168 nan 8.380 nan 0.000 0.478 79 R N -1.567 118.965 120.500 0.053 0.000 3.922 79 R HA -0.182 4.157 4.340 -0.002 0.000 0.447 79 R C -0.436 175.911 176.300 0.079 0.000 1.035 79 R CA 1.121 57.263 56.100 0.070 0.000 1.289 79 R CB -2.388 27.949 30.300 0.061 0.000 1.906 79 R HN 0.543 nan 8.270 nan 0.000 0.540 80 Q N 0.573 120.418 119.800 0.075 0.000 2.394 80 Q HA 0.393 4.732 4.340 -0.002 0.000 0.248 80 Q C 0.469 176.536 176.000 0.113 0.000 0.992 80 Q CA 0.907 56.761 55.803 0.085 0.000 0.888 80 Q CB 1.119 29.902 28.738 0.075 0.000 1.257 80 Q HN 0.357 nan 8.270 nan 0.000 0.462 81 T N -2.057 112.578 114.554 0.135 0.000 2.901 81 T HA 0.829 5.178 4.350 -0.002 0.000 0.293 81 T C -0.285 174.549 174.700 0.223 0.000 1.084 81 T CA -0.769 61.438 62.100 0.179 0.000 1.008 81 T CB 2.013 70.994 68.868 0.187 0.000 1.170 81 T HN 0.641 nan 8.240 nan 0.000 0.509 82 G N 0.498 109.461 108.800 0.272 0.000 2.659 82 G HA2 0.766 4.725 3.960 -0.002 0.000 0.296 82 G HA3 0.766 4.725 3.960 -0.002 0.000 0.296 82 G C -1.487 173.666 174.900 0.422 0.000 1.369 82 G CA -1.098 44.191 45.100 0.315 0.000 0.937 82 G HN 1.140 nan 8.290 nan 0.000 0.485 83 F N -0.619 119.466 119.950 0.225 0.000 2.779 83 F HA 0.922 5.448 4.527 -0.002 0.000 0.316 83 F C -0.571 175.354 175.800 0.207 0.000 1.164 83 F CA -0.983 57.141 58.000 0.206 0.000 0.924 83 F CB 1.409 40.520 39.000 0.184 0.000 1.348 83 F HN 1.145 nan 8.300 nan 0.000 0.467 84 A N 0.736 123.546 122.820 -0.016 0.000 2.601 84 A HA 0.804 5.123 4.320 -0.002 0.000 0.291 84 A C -1.610 175.933 177.584 -0.069 0.000 1.075 84 A CA -0.237 51.618 52.037 -0.302 0.000 0.671 84 A CB 1.259 19.980 19.000 -0.466 0.000 1.277 84 A HN 2.187 nan 8.150 nan 0.000 0.417 85 V N -1.985 117.762 119.914 -0.277 0.000 3.040 85 V HA 1.019 5.138 4.120 -0.002 0.000 0.312 85 V C -0.262 175.638 176.094 -0.323 0.000 1.115 85 V CA 0.170 62.361 62.300 -0.182 0.000 0.998 85 V CB 1.303 33.023 31.823 -0.170 0.000 1.042 85 V HN 1.964 nan 8.190 nan 0.000 0.433 86 S N 0.802 116.416 115.700 -0.143 0.000 2.755 86 S HA 0.656 5.125 4.470 -0.002 0.000 0.286 86 S C -0.779 173.878 174.600 0.094 0.000 1.207 86 S CA -0.021 58.173 58.200 -0.011 0.000 0.892 86 S CB 1.820 65.071 63.200 0.085 0.000 1.240 86 S HN 1.119 nan 8.310 nan 0.000 0.525 87 T N 1.764 116.461 114.554 0.238 0.000 2.770 87 T HA 0.752 5.101 4.350 -0.002 0.000 0.297 87 T C 0.389 175.126 174.700 0.061 0.000 0.997 87 T CA 0.308 62.501 62.100 0.155 0.000 0.949 87 T CB 0.948 69.934 68.868 0.198 0.000 0.941 87 T HN 1.036 nan 8.240 nan 0.000 0.457 88 A N 2.404 125.256 122.820 0.054 0.000 2.031 88 A HA 0.598 4.917 4.320 -0.002 0.000 0.159 88 A C 1.252 178.844 177.584 0.012 0.000 2.021 88 A CA 0.635 52.688 52.037 0.026 0.000 1.557 88 A CB -0.749 18.280 19.000 0.048 0.000 1.617 88 A HN 1.537 nan 8.150 nan 0.000 0.297 89 G N 0.465 109.296 108.800 0.052 0.000 2.596 89 G HA2 -0.417 3.542 3.960 -0.002 0.000 0.295 89 G HA3 -0.417 3.542 3.960 -0.002 0.000 0.295 89 G C 0.836 175.666 174.900 -0.116 0.000 1.240 89 G CA 1.463 46.564 45.100 0.001 0.000 0.985 89 G HN 0.991 nan 8.290 nan 0.000 0.555 90 E N -0.340 119.512 120.200 -0.581 0.000 2.070 90 E HA -0.148 4.201 4.350 -0.002 0.000 0.197 90 E C 2.837 179.448 176.600 0.018 0.000 1.004 90 E CA 1.934 58.046 56.400 -0.479 0.000 0.805 90 E CB -0.195 29.060 29.700 -0.742 0.000 0.744 90 E HN 0.559 nan 8.360 nan 0.000 0.451 91 M N -0.379 119.204 119.600 -0.027 0.000 2.159 91 M HA -0.084 4.395 4.480 -0.002 0.000 0.263 91 M C 2.327 178.693 176.300 0.109 0.000 1.063 91 M CA 1.425 56.748 55.300 0.039 0.000 1.110 91 M CB -0.225 32.349 32.600 -0.043 0.000 1.374 91 M HN 0.270 nan 8.290 nan 0.000 0.411 92 G N -0.460 108.393 108.800 0.088 0.000 2.422 92 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.218 92 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.218 92 G C 1.471 176.462 174.900 0.151 0.000 1.146 92 G CA 0.966 46.135 45.100 0.114 0.000 0.769 92 G HN 0.473 nan 8.290 nan 0.000 0.547 93 C N -0.277 119.146 119.300 0.205 0.000 2.425 93 C HA 0.032 4.491 4.460 -0.002 0.000 0.277 93 C C 2.392 177.482 174.990 0.166 0.000 1.280 93 C CA 0.600 59.768 59.018 0.250 0.000 1.744 93 C CB -1.232 26.752 27.740 0.406 0.000 1.989 93 C HN 0.489 nan 8.230 nan 0.000 0.491 94 F N 1.780 121.670 119.950 -0.100 0.000 2.069 94 F HA -0.138 4.388 4.527 -0.002 0.000 0.298 94 F C 2.204 177.850 175.800 -0.257 0.000 1.113 94 F CA 1.726 59.373 58.000 -0.589 0.000 1.214 94 F CB -0.276 38.391 39.000 -0.555 0.000 0.978 94 F HN 0.040 nan 8.300 nan 0.000 0.474 95 I N 0.126 120.836 120.570 0.233 0.000 2.163 95 I HA -0.262 3.907 4.170 -0.002 0.000 0.243 95 I C 2.467 178.620 176.117 0.060 0.000 1.085 95 I CA 1.255 62.690 61.300 0.225 0.000 1.347 95 I CB -1.629 36.516 38.000 0.242 0.000 1.044 95 I HN 0.092 nan 8.210 nan 0.000 0.408 96 V N 0.855 120.779 119.914 0.017 0.000 2.270 96 V HA -0.197 3.922 4.120 -0.002 0.000 0.245 96 V C 2.468 178.470 176.094 -0.153 0.000 1.043 96 V CA 1.617 63.897 62.300 -0.032 0.000 1.014 96 V CB -0.595 31.234 31.823 0.010 0.000 0.645 96 V HN 0.397 nan 8.190 nan 0.000 0.447 97 E N -0.057 120.031 120.200 -0.187 0.000 2.208 97 E HA -0.107 4.242 4.350 -0.002 0.000 0.193 97 E C 1.784 178.135 176.600 -0.414 0.000 0.988 97 E CA 0.650 56.878 56.400 -0.287 0.000 0.828 97 E CB -0.031 29.633 29.700 -0.060 0.000 0.763 97 E HN 0.456 nan 8.360 nan 0.000 0.478 98 K N -0.751 119.361 120.400 -0.480 0.000 2.358 98 K HA 0.128 4.447 4.320 -0.002 0.000 0.200 98 K C 1.114 177.550 176.600 -0.272 0.000 1.030 98 K CA 0.252 56.222 56.287 -0.529 0.000 1.097 98 K CB 0.826 32.660 32.500 -1.109 0.000 0.862 98 K HN 0.326 nan 8.250 nan 0.000 0.534 99 H N -0.849 118.061 119.070 -0.266 0.000 1.985 99 H HA 0.223 4.778 4.556 -0.002 0.000 0.159 99 H C 1.570 176.838 175.328 -0.100 0.000 1.010 99 H CA -0.056 55.928 56.048 -0.106 0.000 1.075 99 H CB 0.390 30.202 29.762 0.083 0.000 0.963 99 H HN -0.148 nan 8.280 nan 0.000 0.330 100 L N 2.557 123.759 121.223 -0.035 0.000 2.191 100 L HA -0.183 4.156 4.340 -0.002 0.000 0.212 100 L C 2.241 179.064 176.870 -0.079 0.000 1.103 100 L CA 1.201 56.034 54.840 -0.011 0.000 0.769 100 L CB -0.647 41.420 42.059 0.014 0.000 0.908 100 L HN 0.537 nan 8.230 nan 0.000 0.438 101 N N 2.251 120.834 118.700 -0.195 0.000 2.192 101 N HA -0.284 4.455 4.740 -0.002 0.000 0.188 101 N C 1.792 177.165 175.510 -0.228 0.000 1.013 101 N CA 1.846 54.756 53.050 -0.234 0.000 0.863 101 N CB -0.567 37.606 38.487 -0.524 0.000 0.990 101 N HN 0.554 nan 8.380 nan 0.000 0.430 102 R N -0.407 119.863 120.500 -0.383 0.000 2.193 102 R HA -0.033 4.306 4.340 -0.002 0.000 0.229 102 R C 0.954 176.977 176.300 -0.462 0.000 1.110 102 R CA 1.124 56.948 56.100 -0.460 0.000 0.988 102 R CB -0.562 29.371 30.300 -0.611 0.000 0.871 102 R HN 0.179 nan 8.270 nan 0.000 0.458 103 F N 0.497 120.422 119.950 -0.041 0.000 2.698 103 F HA 0.310 4.836 4.527 -0.001 0.000 0.295 103 F C 1.866 177.642 175.800 -0.040 0.000 1.124 103 F CA -0.207 57.768 58.000 -0.042 0.000 1.426 103 F CB 0.016 38.979 39.000 -0.062 0.000 1.120 103 F HN -0.114 nan 8.300 nan 0.000 0.583 104 I N -0.399 120.223 120.570 0.087 0.000 2.364 104 I HA -0.044 4.125 4.170 -0.002 0.000 0.241 104 I C 0.597 176.729 176.117 0.024 0.000 1.082 104 I CA 0.413 61.745 61.300 0.053 0.000 1.401 104 I CB -0.334 37.694 38.000 0.047 0.000 1.126 104 I HN -0.117 nan 8.210 nan 0.000 0.429 105 E N 1.276 121.484 120.200 0.013 0.000 2.376 105 E HA 0.228 4.577 4.350 -0.002 0.000 0.266 105 E C 0.817 177.412 176.600 -0.008 0.000 1.009 105 E CA 0.717 57.123 56.400 0.009 0.000 0.902 105 E CB 0.475 30.197 29.700 0.036 0.000 0.972 105 E HN 0.505 nan 8.360 nan 0.000 0.439 106 G N 2.613 111.402 108.800 -0.019 0.000 2.234 106 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.235 106 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.235 106 G C 0.291 175.181 174.900 -0.018 0.000 0.997 106 G CA -0.271 44.817 45.100 -0.021 0.000 0.623 106 G HN 0.343 nan 8.290 nan 0.000 0.514 107 K N 0.280 120.671 120.400 -0.015 0.000 2.120 107 K HA 0.502 4.821 4.320 -0.002 0.000 0.245 107 K C 0.771 177.348 176.600 -0.039 0.000 1.024 107 K CA -0.175 56.097 56.287 -0.025 0.000 0.906 107 K CB 1.079 33.563 32.500 -0.026 0.000 1.051 107 K HN 0.386 nan 8.250 nan 0.000 0.491 108 C N 1.170 120.436 119.300 -0.057 0.000 2.604 108 C HA 0.094 4.553 4.460 -0.002 0.000 0.396 108 C C 2.316 177.245 174.990 -0.101 0.000 1.282 108 C CA -0.541 58.439 59.018 -0.063 0.000 2.292 108 C CB -0.243 27.454 27.740 -0.072 0.000 2.633 108 C HN 0.611 nan 8.230 nan 0.000 0.620 109 V N 3.147 123.019 119.914 -0.070 0.000 2.867 109 V HA -0.043 4.076 4.120 -0.002 0.000 0.260 109 V C 1.835 177.717 176.094 -0.353 0.000 1.099 109 V CA 2.266 64.513 62.300 -0.088 0.000 1.122 109 V CB -1.353 30.515 31.823 0.075 0.000 0.708 109 V HN 1.019 nan 8.190 nan 0.000 0.490 110 S N -0.837 114.593 115.700 -0.450 0.000 2.548 110 S HA 0.042 4.511 4.470 -0.002 0.000 0.215 110 S C 0.881 175.125 174.600 -0.594 0.000 0.976 110 S CA 0.304 57.975 58.200 -0.882 0.000 0.908 110 S CB -0.404 62.444 63.200 -0.588 0.000 0.781 110 S HN 0.555 nan 8.310 nan 0.000 0.519 111 D N 1.969 122.152 120.400 -0.361 0.000 2.841 111 D HA 0.272 4.912 4.640 -0.002 0.000 0.244 111 D C 1.147 177.291 176.300 -0.261 0.000 1.228 111 D CA -0.017 53.835 54.000 -0.247 0.000 0.872 111 D CB -0.266 40.450 40.800 -0.141 0.000 1.082 111 D HN 0.484 nan 8.370 nan 0.000 0.457 112 I N 0.111 120.431 120.570 -0.417 0.000 2.142 112 I HA -0.285 3.884 4.170 -0.002 0.000 0.240 112 I C 2.262 178.263 176.117 -0.193 0.000 1.078 112 I CA 1.075 62.128 61.300 -0.412 0.000 1.343 112 I CB -0.081 37.403 38.000 -0.859 0.000 1.046 112 I HN -0.039 nan 8.210 nan 0.000 0.405 113 K N 0.366 120.675 120.400 -0.152 0.000 2.097 113 K HA -0.193 4.126 4.320 -0.002 0.000 0.206 113 K C 2.079 178.691 176.600 0.019 0.000 1.049 113 K CA 1.182 57.463 56.287 -0.010 0.000 0.933 113 K CB -0.267 32.234 32.500 0.001 0.000 0.717 113 K HN 0.147 nan 8.250 nan 0.000 0.442 114 L N 1.543 122.743 121.223 -0.038 0.000 2.017 114 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 114 L C 1.892 178.743 176.870 -0.031 0.000 1.073 114 L CA 1.561 56.381 54.840 -0.033 0.000 0.745 114 L CB -0.285 41.746 42.059 -0.046 0.000 0.894 114 L HN 0.112 nan 8.230 nan 0.000 0.432 115 I N -0.949 119.605 120.570 -0.027 0.000 2.226 115 I HA -0.337 3.832 4.170 -0.002 0.000 0.245 115 I C 2.522 178.623 176.117 -0.026 0.000 1.100 115 I CA 1.541 62.833 61.300 -0.013 0.000 1.374 115 I CB -0.519 37.483 38.000 0.003 0.000 1.057 115 I HN 0.450 nan 8.210 nan 0.000 0.413 116 H N 0.862 119.889 119.070 -0.072 0.000 2.319 116 H HA -0.255 4.300 4.556 -0.001 0.000 0.299 116 H C 1.881 177.156 175.328 -0.088 0.000 1.092 116 H CA 2.361 58.377 56.048 -0.052 0.000 1.302 116 H CB -0.174 29.589 29.762 0.002 0.000 1.373 116 H HN 0.297 nan 8.280 nan 0.000 0.497 117 D N -0.683 119.683 120.400 -0.057 0.000 2.144 117 D HA -0.140 4.499 4.640 -0.002 0.000 0.199 117 D C 2.052 178.209 176.300 -0.239 0.000 0.984 117 D CA 1.227 55.150 54.000 -0.129 0.000 0.834 117 D CB 0.019 40.789 40.800 -0.050 0.000 0.955 117 D HN 0.550 nan 8.370 nan 0.000 0.465 118 Q N -0.741 118.885 119.800 -0.291 0.000 2.119 118 Q HA -0.084 4.255 4.340 -0.002 0.000 0.201 118 Q C 2.303 177.833 176.000 -0.782 0.000 0.972 118 Q CA 0.858 56.337 55.803 -0.539 0.000 0.847 118 Q CB -0.063 28.331 28.738 -0.573 0.000 0.903 118 Q HN 0.444 nan 8.270 nan 0.000 0.433 119 M N 0.267 119.530 119.600 -0.563 0.000 2.117 119 M HA -0.162 4.317 4.480 -0.002 0.000 0.262 119 M C 2.139 178.200 176.300 -0.399 0.000 1.065 119 M CA 1.377 56.396 55.300 -0.467 0.000 1.114 119 M CB -0.270 32.168 32.600 -0.271 0.000 1.361 119 M HN 0.225 nan 8.290 nan 0.000 0.408 120 L N -0.555 120.440 121.223 -0.380 0.000 2.027 120 L HA -0.110 4.229 4.340 -0.002 0.000 0.206 120 L C 2.720 179.455 176.870 -0.225 0.000 1.074 120 L CA 1.399 56.061 54.840 -0.296 0.000 0.745 120 L CB -1.235 40.652 42.059 -0.286 0.000 0.898 120 L HN 0.393 nan 8.230 nan 0.000 0.433 121 G N -0.581 108.084 108.800 -0.225 0.000 2.408 121 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.217 121 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.217 121 G C 1.697 176.545 174.900 -0.087 0.000 1.150 121 G CA 0.734 45.748 45.100 -0.143 0.000 0.776 121 G HN 0.462 nan 8.290 nan 0.000 0.542 122 A N 0.384 123.102 122.820 -0.170 0.000 2.066 122 A HA 0.134 4.453 4.320 -0.002 0.000 0.218 122 A C 2.392 180.118 177.584 0.237 0.000 1.157 122 A CA 2.193 54.266 52.037 0.059 0.000 0.670 122 A CB -0.416 18.563 19.000 -0.035 0.000 0.804 122 A HN 0.509 nan 8.150 nan 0.000 0.453 123 T N -4.212 110.297 114.554 -0.075 0.000 3.054 123 T HA 0.198 4.547 4.350 -0.002 0.000 0.255 123 T C 1.549 175.972 174.700 -0.461 0.000 1.035 123 T CA 0.570 62.430 62.100 -0.399 0.000 0.941 123 T CB -0.257 68.229 68.868 -0.637 0.000 1.026 123 T HN 0.279 nan 8.240 nan 0.000 0.533 124 M N 1.592 121.100 119.600 -0.152 0.000 2.195 124 M HA -0.137 4.342 4.480 -0.002 0.000 0.260 124 M C 1.938 178.222 176.300 -0.027 0.000 1.066 124 M CA 1.898 57.145 55.300 -0.089 0.000 1.089 124 M CB -0.322 32.274 32.600 -0.005 0.000 1.377 124 M HN 0.628 nan 8.290 nan 0.000 0.411 125 Y N -0.671 119.639 120.300 0.016 0.000 2.571 125 Y HA -0.140 4.410 4.550 -0.001 0.000 0.294 125 Y C 1.122 177.122 175.900 0.167 0.000 1.141 125 Y CA 0.912 59.066 58.100 0.091 0.000 1.308 125 Y CB -0.984 37.554 38.460 0.129 0.000 1.002 125 Y HN 0.509 nan 8.280 nan 0.000 0.551 126 Y N -1.673 118.353 120.300 -0.457 0.000 2.729 126 Y HA 0.369 4.918 4.550 -0.002 0.000 0.266 126 Y C 1.589 177.365 175.900 -0.207 0.000 1.064 126 Y CA -0.253 57.641 58.100 -0.344 0.000 1.251 126 Y CB -0.564 37.582 38.460 -0.523 0.000 1.379 126 Y HN 0.065 nan 8.280 nan 0.000 0.569 127 S N 0.118 115.552 115.700 -0.444 0.000 2.461 127 S HA 0.221 4.690 4.470 -0.002 0.000 0.228 127 S C 1.931 176.450 174.600 -0.136 0.000 1.005 127 S CA 0.711 58.715 58.200 -0.326 0.000 0.942 127 S CB -0.759 62.232 63.200 -0.347 0.000 0.776 127 S HN 1.283 nan 8.310 nan 0.000 0.514 128 G N 1.753 110.498 108.800 -0.091 0.000 2.187 128 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.261 128 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.261 128 G C 0.601 175.479 174.900 -0.037 0.000 1.000 128 G CA 0.971 46.043 45.100 -0.048 0.000 0.718 128 G HN 1.958 nan 8.290 nan 0.000 0.519 129 S N -4.271 111.403 115.700 -0.043 0.000 3.358 129 S HA 0.198 4.667 4.470 -0.002 0.000 0.309 129 S C 1.706 176.318 174.600 0.019 0.000 1.247 129 S CA 1.797 59.993 58.200 -0.006 0.000 0.961 129 S CB -1.570 61.642 63.200 0.021 0.000 1.074 129 S HN 2.880 nan 8.310 nan 0.000 0.625 130 G N -1.446 107.351 108.800 -0.005 0.000 2.349 130 G HA2 0.716 4.675 3.960 -0.002 0.000 0.294 130 G HA3 0.716 4.675 3.960 -0.002 0.000 0.294 130 G C 0.323 175.211 174.900 -0.020 0.000 1.380 130 G CA 0.857 45.968 45.100 0.018 0.000 0.811 130 G HN 2.278 nan 8.290 nan 0.000 0.519 131 G N -1.014 107.772 108.800 -0.022 0.000 2.598 131 G HA2 0.110 4.069 3.960 -0.002 0.000 0.244 131 G HA3 0.110 4.069 3.960 -0.002 0.000 0.244 131 G C 1.198 176.051 174.900 -0.079 0.000 1.302 131 G CA 0.546 45.596 45.100 -0.084 0.000 0.903 131 G HN 2.172 nan 8.290 nan 0.000 0.575 132 L N 0.223 121.393 121.223 -0.088 0.000 2.040 132 L HA -0.217 4.122 4.340 -0.002 0.000 0.228 132 L C 3.135 179.996 176.870 -0.015 0.000 1.092 132 L CA 3.608 58.414 54.840 -0.056 0.000 0.805 132 L CB -1.045 40.988 42.059 -0.042 0.000 0.905 132 L HN 0.990 nan 8.230 nan 0.000 0.443 133 V N -1.049 118.856 119.914 -0.015 0.000 2.343 133 V HA -0.315 3.804 4.120 -0.002 0.000 0.247 133 V C 2.470 178.546 176.094 -0.030 0.000 1.051 133 V CA 2.073 64.359 62.300 -0.022 0.000 1.036 133 V CB -0.669 31.087 31.823 -0.112 0.000 0.654 133 V HN 0.595 nan 8.190 nan 0.000 0.451 134 M N 0.900 120.489 119.600 -0.018 0.000 2.229 134 M HA -0.064 4.415 4.480 -0.002 0.000 0.264 134 M C 1.785 178.139 176.300 0.090 0.000 1.063 134 M CA 1.507 56.825 55.300 0.029 0.000 1.114 134 M CB -0.911 31.728 32.600 0.065 0.000 1.387 134 M HN 0.322 nan 8.290 nan 0.000 0.420 135 N N -0.707 118.045 118.700 0.087 0.000 2.166 135 N HA -0.114 4.625 4.740 -0.002 0.000 0.186 135 N C 1.559 177.140 175.510 0.118 0.000 1.019 135 N CA 1.998 55.139 53.050 0.151 0.000 0.856 135 N CB -0.851 37.673 38.487 0.063 0.000 0.993 135 N HN 0.406 nan 8.380 nan 0.000 0.426 136 T N 1.403 116.001 114.554 0.074 0.000 2.737 136 T HA 0.059 4.408 4.350 -0.002 0.000 0.265 136 T C 2.082 176.819 174.700 0.062 0.000 1.038 136 T CA 0.594 62.736 62.100 0.070 0.000 1.144 136 T CB -0.184 68.725 68.868 0.067 0.000 0.866 136 T HN 0.161 nan 8.240 nan 0.000 0.434 137 I N 1.270 121.866 120.570 0.043 0.000 2.208 137 I HA -0.189 3.980 4.170 -0.002 0.000 0.245 137 I C 2.678 178.856 176.117 0.102 0.000 1.097 137 I CA 0.982 62.303 61.300 0.036 0.000 1.363 137 I CB -0.378 37.606 38.000 -0.026 0.000 1.051 137 I HN 0.191 nan 8.210 nan 0.000 0.413 138 S N -0.175 115.598 115.700 0.122 0.000 2.370 138 S HA -0.249 4.220 4.470 -0.002 0.000 0.226 138 S C 2.170 176.808 174.600 0.063 0.000 1.033 138 S CA 1.490 59.770 58.200 0.133 0.000 1.011 138 S CB -0.671 62.618 63.200 0.149 0.000 0.852 138 S HN 0.581 nan 8.310 nan 0.000 0.457 139 C N 1.399 120.722 119.300 0.039 0.000 2.425 139 C HA -0.024 4.435 4.460 -0.002 0.000 0.277 139 C C 2.626 177.629 174.990 0.022 0.000 1.280 139 C CA 0.725 59.729 59.018 -0.023 0.000 1.744 139 C CB -1.306 26.443 27.740 0.014 0.000 1.989 139 C HN 0.410 nan 8.230 nan 0.000 0.491 140 V N 0.643 120.599 119.914 0.070 0.000 2.307 140 V HA -0.192 3.927 4.120 -0.002 0.000 0.245 140 V C 2.171 178.336 176.094 0.118 0.000 1.045 140 V CA 2.595 64.950 62.300 0.092 0.000 1.024 140 V CB -0.857 31.015 31.823 0.082 0.000 0.651 140 V HN 0.592 nan 8.190 nan 0.000 0.449 141 D N -0.009 120.485 120.400 0.156 0.000 2.104 141 D HA -0.193 4.447 4.640 -0.002 0.000 0.194 141 D C 2.038 178.526 176.300 0.312 0.000 0.994 141 D CA 1.538 55.674 54.000 0.227 0.000 0.830 141 D CB -0.154 40.817 40.800 0.285 0.000 0.959 141 D HN 0.382 nan 8.370 nan 0.000 0.452 142 L N -0.088 121.258 121.223 0.206 0.000 2.093 142 L HA -0.082 4.257 4.340 -0.002 0.000 0.208 142 L C 2.607 179.654 176.870 0.296 0.000 1.085 142 L CA 1.028 55.993 54.840 0.209 0.000 0.755 142 L CB -0.525 41.345 42.059 -0.314 0.000 0.904 142 L HN 0.099 nan 8.230 nan 0.000 0.435 143 A N 0.119 123.031 122.820 0.153 0.000 1.933 143 A HA -0.151 4.168 4.320 -0.002 0.000 0.218 143 A C 2.254 179.969 177.584 0.218 0.000 1.175 143 A CA 1.342 53.489 52.037 0.184 0.000 0.628 143 A CB -0.601 18.501 19.000 0.170 0.000 0.814 143 A HN 0.352 nan 8.150 nan 0.000 0.444 144 L N -2.800 118.525 121.223 0.170 0.000 2.056 144 L HA -0.194 4.145 4.340 -0.002 0.000 0.207 144 L C 2.584 179.503 176.870 0.081 0.000 1.078 144 L CA 1.272 56.151 54.840 0.065 0.000 0.749 144 L CB -0.498 41.522 42.059 -0.065 0.000 0.901 144 L HN 0.599 nan 8.230 nan 0.000 0.433 145 W N 0.569 121.984 121.300 0.192 0.000 2.363 145 W HA -0.216 4.443 4.660 -0.001 0.000 0.296 145 W C 2.373 178.941 176.519 0.081 0.000 1.212 145 W CA 1.290 58.741 57.345 0.177 0.000 1.260 145 W CB -0.207 29.379 29.460 0.210 0.000 1.131 145 W HN 0.222 nan 8.180 nan 0.000 0.530 146 D N 0.040 120.683 120.400 0.405 0.000 2.097 146 D HA -0.205 4.434 4.640 -0.002 0.000 0.195 146 D C 2.042 178.444 176.300 0.171 0.000 0.989 146 D CA 1.381 55.526 54.000 0.241 0.000 0.827 146 D CB -0.353 40.667 40.800 0.365 0.000 0.966 146 D HN -0.013 nan 8.370 nan 0.000 0.456 147 L N -0.329 121.016 121.223 0.204 0.000 2.017 147 L HA -0.059 4.280 4.340 -0.002 0.000 0.208 147 L C 2.034 179.010 176.870 0.178 0.000 1.073 147 L CA 1.598 56.543 54.840 0.175 0.000 0.745 147 L CB -1.086 41.072 42.059 0.165 0.000 0.894 147 L HN 0.093 nan 8.230 nan 0.000 0.432 148 F N 0.713 120.661 119.950 -0.002 0.000 2.095 148 F HA -0.065 4.462 4.527 -0.001 0.000 0.298 148 F C 2.233 178.029 175.800 -0.007 0.000 1.104 148 F CA 1.580 59.558 58.000 -0.036 0.000 1.232 148 F CB -1.152 37.773 39.000 -0.125 0.000 0.987 148 F HN 0.153 nan 8.300 nan 0.000 0.475 149 G N -0.071 108.697 108.800 -0.053 0.000 2.422 149 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.218 149 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.218 149 G C 1.790 176.605 174.900 -0.143 0.000 1.146 149 G CA 0.765 45.749 45.100 -0.193 0.000 0.769 149 G HN 0.368 nan 8.290 nan 0.000 0.547 150 K N -0.127 120.246 120.400 -0.045 0.000 2.155 150 K HA 0.075 4.394 4.320 -0.002 0.000 0.203 150 K C 2.513 179.104 176.600 -0.016 0.000 1.052 150 K CA 0.608 56.890 56.287 -0.008 0.000 0.948 150 K CB -0.078 32.457 32.500 0.058 0.000 0.728 150 K HN 0.210 nan 8.250 nan 0.000 0.448 151 V N 0.854 120.758 119.914 -0.015 0.000 2.323 151 V HA -0.184 3.935 4.120 -0.002 0.000 0.244 151 V C 2.153 178.204 176.094 -0.072 0.000 1.041 151 V CA 1.380 63.675 62.300 -0.008 0.000 1.025 151 V CB -0.099 31.757 31.823 0.054 0.000 0.656 151 V HN 0.057 nan 8.190 nan 0.000 0.451 152 V N 0.137 119.938 119.914 -0.188 0.000 2.548 152 V HA 0.128 4.247 4.120 -0.002 0.000 0.249 152 V C 1.762 177.765 176.094 -0.151 0.000 1.055 152 V CA 1.580 63.743 62.300 -0.228 0.000 1.065 152 V CB -0.685 30.865 31.823 -0.455 0.000 0.681 152 V HN 0.797 nan 8.190 nan 0.000 0.462 153 G N 0.047 108.768 108.800 -0.132 0.000 2.140 153 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.211 153 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.211 153 G C -0.313 174.526 174.900 -0.102 0.000 1.013 153 G CA 0.107 45.154 45.100 -0.088 0.000 0.705 153 G HN 0.397 nan 8.290 nan 0.000 0.508 154 L N -0.572 120.564 121.223 -0.145 0.000 2.371 154 L HA 0.563 4.902 4.340 -0.002 0.000 0.262 154 L C -2.382 174.390 176.870 -0.163 0.000 1.006 154 L CA -2.633 52.114 54.840 -0.156 0.000 0.818 154 L CB 2.683 44.629 42.059 -0.189 0.000 1.354 154 L HN -0.139 nan 8.230 nan 0.000 0.415 155 P HA 0.078 nan 4.420 nan 0.000 0.275 155 P C 0.766 177.968 177.300 -0.163 0.000 1.228 155 P CA -0.368 62.682 63.100 -0.084 0.000 0.786 155 P CB 0.972 32.694 31.700 0.037 0.000 0.927 156 V N 2.291 122.059 119.914 -0.244 0.000 2.392 156 V HA -0.278 3.841 4.120 -0.002 0.000 0.249 156 V C 2.062 178.136 176.094 -0.033 0.000 1.059 156 V CA 2.161 64.303 62.300 -0.263 0.000 1.051 156 V CB -1.647 29.745 31.823 -0.718 0.000 0.658 156 V HN 0.660 nan 8.190 nan 0.000 0.455 157 Y N 1.048 121.446 120.300 0.164 0.000 2.333 157 Y HA -0.157 4.392 4.550 -0.002 0.000 0.290 157 Y C 2.173 178.058 175.900 -0.025 0.000 1.144 157 Y CA 1.483 59.593 58.100 0.018 0.000 1.228 157 Y CB -0.581 37.844 38.460 -0.057 0.000 0.985 157 Y HN 0.140 nan 8.280 nan 0.000 0.542 158 K N 0.564 120.621 120.400 -0.572 0.000 2.186 158 K HA 0.062 4.381 4.320 -0.002 0.000 0.202 158 K C 1.987 178.478 176.600 -0.181 0.000 1.052 158 K CA 1.090 57.105 56.287 -0.452 0.000 0.965 158 K CB -0.136 32.039 32.500 -0.541 0.000 0.746 158 K HN 0.368 nan 8.250 nan 0.000 0.457 159 L N 1.029 122.170 121.223 -0.137 0.000 2.131 159 L HA -0.151 4.188 4.340 -0.002 0.000 0.210 159 L C 2.042 178.930 176.870 0.031 0.000 1.092 159 L CA 0.992 55.818 54.840 -0.023 0.000 0.759 159 L CB -0.321 41.769 42.059 0.052 0.000 0.903 159 L HN 0.174 nan 8.230 nan 0.000 0.435 160 L N -0.663 120.550 121.223 -0.017 0.000 2.552 160 L HA 0.048 4.387 4.340 -0.002 0.000 0.227 160 L C 1.344 178.233 176.870 0.031 0.000 1.146 160 L CA 0.763 55.599 54.840 -0.006 0.000 0.858 160 L CB -0.287 41.734 42.059 -0.063 0.000 0.969 160 L HN 0.515 nan 8.230 nan 0.000 0.451 161 G N -1.001 107.811 108.800 0.021 0.000 2.173 161 G HA2 0.071 4.030 3.960 -0.002 0.000 0.142 161 G HA3 0.071 4.030 3.960 -0.002 0.000 0.142 161 G C 0.496 175.420 174.900 0.039 0.000 1.019 161 G CA -0.332 44.788 45.100 0.032 0.000 0.699 161 G HN 0.694 nan 8.290 nan 0.000 0.495 162 G N -0.757 108.071 108.800 0.047 0.000 2.758 162 G HA2 0.434 4.393 3.960 -0.002 0.000 0.686 162 G HA3 0.434 4.393 3.960 -0.002 0.000 0.686 162 G C 0.379 175.384 174.900 0.176 0.000 1.389 162 G CA 0.743 45.915 45.100 0.121 0.000 0.845 162 G HN 2.117 nan 8.290 nan 0.000 0.572 163 A N -0.630 122.329 122.820 0.232 0.000 2.407 163 A HA 0.709 5.028 4.320 -0.002 0.000 0.248 163 A C 1.607 179.189 177.584 -0.002 0.000 1.082 163 A CA 0.678 52.729 52.037 0.025 0.000 0.785 163 A CB 0.951 19.868 19.000 -0.138 0.000 1.020 163 A HN 2.347 nan 8.150 nan 0.000 0.489 164 V N -0.635 119.257 119.914 -0.037 0.000 3.427 164 V HA 0.396 4.515 4.120 -0.002 0.000 0.305 164 V C 0.306 176.374 176.094 -0.043 0.000 1.412 164 V CA 0.290 62.579 62.300 -0.019 0.000 1.086 164 V CB -1.563 30.264 31.823 0.007 0.000 0.964 164 V HN 0.950 nan 8.190 nan 0.000 0.439 165 R N -1.794 118.654 120.500 -0.088 0.000 2.643 165 R HA 0.515 4.854 4.340 -0.002 0.000 0.269 165 R C -0.903 175.291 176.300 -0.176 0.000 1.037 165 R CA -0.602 55.435 56.100 -0.106 0.000 0.894 165 R CB 1.125 31.364 30.300 -0.101 0.000 1.238 165 R HN -0.061 nan 8.270 nan 0.000 0.459 166 D N 0.864 121.158 120.400 -0.176 0.000 2.317 166 D HA -0.055 4.584 4.640 -0.002 0.000 0.211 166 D C -0.182 175.835 176.300 -0.472 0.000 0.966 166 D CA 1.317 55.135 54.000 -0.303 0.000 0.876 166 D CB 0.443 41.134 40.800 -0.182 0.000 0.927 166 D HN 0.640 nan 8.370 nan 0.000 0.519 167 E N -0.541 119.487 120.200 -0.288 0.000 2.412 167 E HA 0.456 4.805 4.350 -0.002 0.000 0.279 167 E C -1.076 175.403 176.600 -0.201 0.000 0.984 167 E CA -0.774 55.477 56.400 -0.247 0.000 0.788 167 E CB 1.425 31.055 29.700 -0.116 0.000 1.277 167 E HN -0.173 nan 8.360 nan 0.000 0.455 168 I N 2.187 122.629 120.570 -0.213 0.000 2.331 168 I HA 0.148 4.317 4.170 -0.002 0.000 0.292 168 I C -0.039 175.905 176.117 -0.289 0.000 0.998 168 I CA -0.665 60.447 61.300 -0.313 0.000 1.267 168 I CB 1.462 39.179 38.000 -0.472 0.000 1.386 168 I HN 0.503 nan 8.210 nan 0.000 0.476 169 Q N 5.959 125.605 119.800 -0.256 0.000 2.256 169 Q HA 0.593 4.932 4.340 -0.002 0.000 0.257 169 Q C -1.635 174.268 176.000 -0.162 0.000 0.936 169 Q CA -0.538 55.201 55.803 -0.106 0.000 0.903 169 Q CB 1.824 30.543 28.738 -0.032 0.000 1.263 169 Q HN 0.400 nan 8.270 nan 0.000 0.440 170 F N 1.642 121.665 119.950 0.121 0.000 2.538 170 F HA 0.481 5.007 4.527 -0.002 0.000 0.325 170 F C -0.532 175.504 175.800 0.394 0.000 1.066 170 F CA -1.060 57.106 58.000 0.276 0.000 0.946 170 F CB 1.422 40.630 39.000 0.348 0.000 1.199 170 F HN 0.617 nan 8.300 nan 0.000 0.473 171 Y N 0.563 121.152 120.300 0.482 0.000 2.487 171 Y HA 0.894 5.443 4.550 -0.002 0.000 0.337 171 Y C -0.999 174.953 175.900 0.086 0.000 1.076 171 Y CA -1.926 56.293 58.100 0.197 0.000 1.115 171 Y CB 0.969 39.488 38.460 0.098 0.000 1.235 171 Y HN 0.684 nan 8.280 nan 0.000 0.468 172 A N 1.886 124.627 122.820 -0.131 0.000 2.330 172 A HA 0.691 5.010 4.320 -0.002 0.000 0.327 172 A C -0.741 176.764 177.584 -0.132 0.000 1.155 172 A CA -0.780 50.985 52.037 -0.453 0.000 0.803 172 A CB 0.673 19.052 19.000 -1.035 0.000 1.208 172 A HN 0.806 nan 8.150 nan 0.000 0.477 173 T N 1.383 115.842 114.554 -0.158 0.000 2.767 173 T HA 0.725 5.074 4.350 -0.002 0.000 0.284 173 T C 0.358 174.824 174.700 -0.390 0.000 0.973 173 T CA 0.440 62.492 62.100 -0.081 0.000 0.996 173 T CB 1.220 70.136 68.868 0.080 0.000 0.927 173 T HN 1.631 nan 8.240 nan 0.000 0.456 174 G N 0.843 109.253 108.800 -0.650 0.000 2.315 174 G HA2 0.482 4.441 3.960 -0.002 0.000 0.294 174 G HA3 0.482 4.441 3.960 -0.002 0.000 0.294 174 G C 0.161 174.559 174.900 -0.838 0.000 1.300 174 G CA -0.165 44.015 45.100 -1.532 0.000 0.843 174 G HN 0.640 nan 8.290 nan 0.000 0.527 175 A N -0.743 121.621 122.820 -0.760 0.000 2.238 175 A HA 0.371 4.690 4.320 -0.002 0.000 0.208 175 A C 1.083 178.580 177.584 -0.144 0.000 1.177 175 A CA 0.805 52.720 52.037 -0.202 0.000 0.804 175 A CB -0.069 18.950 19.000 0.032 0.000 0.823 175 A HN 0.275 nan 8.150 nan 0.000 0.482 176 R N -0.501 119.872 120.500 -0.211 0.000 2.724 176 R HA 0.250 4.589 4.340 -0.002 0.000 0.284 176 R C -2.553 173.698 176.300 -0.082 0.000 1.481 176 R CA -1.932 54.097 56.100 -0.119 0.000 1.652 176 R CB 0.081 30.315 30.300 -0.110 0.000 1.175 176 R HN 0.142 nan 8.270 nan 0.000 0.613 177 P HA -0.179 nan 4.420 nan 0.000 0.218 177 P C 0.912 178.179 177.300 -0.056 0.000 1.148 177 P CA 1.261 64.422 63.100 0.102 0.000 0.822 177 P CB 0.340 32.162 31.700 0.203 0.000 0.784 178 D N -0.212 120.118 120.400 -0.116 0.000 2.117 178 D HA -0.155 4.484 4.640 -0.002 0.000 0.197 178 D C 1.887 178.083 176.300 -0.174 0.000 0.987 178 D CA 1.243 55.123 54.000 -0.201 0.000 0.829 178 D CB -1.230 39.492 40.800 -0.130 0.000 0.961 178 D HN 0.207 nan 8.370 nan 0.000 0.460 179 L N 0.307 121.471 121.223 -0.097 0.000 2.156 179 L HA 0.023 4.362 4.340 -0.002 0.000 0.208 179 L C 2.801 179.669 176.870 -0.004 0.000 1.095 179 L CA 0.917 55.723 54.840 -0.057 0.000 0.770 179 L CB -0.476 41.559 42.059 -0.040 0.000 0.914 179 L HN 0.064 nan 8.230 nan 0.000 0.439 180 A N 0.352 123.189 122.820 0.029 0.000 1.933 180 A HA -0.246 4.073 4.320 -0.002 0.000 0.218 180 A C 2.407 180.152 177.584 0.269 0.000 1.175 180 A CA 1.845 54.018 52.037 0.227 0.000 0.628 180 A CB -0.395 18.710 19.000 0.176 0.000 0.814 180 A HN 0.320 nan 8.150 nan 0.000 0.444 181 K N -0.078 120.247 120.400 -0.124 0.000 2.057 181 K HA -0.198 4.121 4.320 -0.002 0.000 0.207 181 K C 1.853 178.376 176.600 -0.129 0.000 1.049 181 K CA 1.728 57.802 56.287 -0.354 0.000 0.931 181 K CB -0.202 31.708 32.500 -0.984 0.000 0.714 181 K HN 0.620 nan 8.250 nan 0.000 0.440 182 E N 0.124 120.254 120.200 -0.116 0.000 2.110 182 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 182 E C 1.896 178.466 176.600 -0.049 0.000 0.988 182 E CA 1.431 57.784 56.400 -0.078 0.000 0.804 182 E CB -0.048 29.611 29.700 -0.069 0.000 0.745 182 E HN 0.393 nan 8.360 nan 0.000 0.458 183 M N -1.001 118.601 119.600 0.002 0.000 2.630 183 M HA 0.028 4.507 4.480 -0.002 0.000 0.254 183 M C 1.215 177.397 176.300 -0.196 0.000 1.092 183 M CA 0.954 56.225 55.300 -0.048 0.000 1.087 183 M CB 0.581 33.228 32.600 0.080 0.000 1.453 183 M HN 0.345 nan 8.290 nan 0.000 0.509 184 G N -0.115 108.614 108.800 -0.118 0.000 2.179 184 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.220 184 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.220 184 G C -0.016 174.788 174.900 -0.161 0.000 0.990 184 G CA -0.707 44.292 45.100 -0.169 0.000 0.646 184 G HN 0.307 nan 8.290 nan 0.000 0.517 185 F N 0.778 120.770 119.950 0.070 0.000 2.490 185 F HA 0.441 4.967 4.527 -0.002 0.000 0.336 185 F C 2.185 178.049 175.800 0.106 0.000 1.178 185 F CA 0.171 58.235 58.000 0.106 0.000 1.301 185 F CB 0.521 39.617 39.000 0.161 0.000 1.175 185 F HN 0.145 nan 8.300 nan 0.000 0.593 186 I N -0.948 119.658 120.570 0.061 0.000 3.578 186 I HA 0.462 4.631 4.170 -0.002 0.000 0.295 186 I C 0.659 176.217 176.117 -0.933 0.000 1.280 186 I CA 0.417 61.474 61.300 -0.405 0.000 1.347 186 I CB -0.515 37.069 38.000 -0.692 0.000 1.051 186 I HN 0.481 nan 8.210 nan 0.000 0.460 187 G N -0.016 108.270 108.800 -0.856 0.000 2.506 187 G HA2 0.540 4.499 3.960 -0.002 0.000 0.292 187 G HA3 0.540 4.499 3.960 -0.002 0.000 0.292 187 G C -1.494 173.008 174.900 -0.664 0.000 1.425 187 G CA -0.246 44.011 45.100 -1.405 0.000 0.788 187 G HN 0.256 nan 8.290 nan 0.000 0.490 188 G N -0.250 108.276 108.800 -0.455 0.000 2.707 188 G HA2 0.576 4.535 3.960 -0.002 0.000 0.299 188 G HA3 0.576 4.535 3.960 -0.002 0.000 0.299 188 G C -1.063 173.791 174.900 -0.077 0.000 1.442 188 G CA -0.563 44.531 45.100 -0.009 0.000 1.009 188 G HN 0.549 nan 8.290 nan 0.000 0.515 189 K N 2.714 123.107 120.400 -0.012 0.000 2.213 189 K HA 0.637 4.956 4.320 -0.002 0.000 0.270 189 K C -0.081 176.515 176.600 -0.006 0.000 1.002 189 K CA -0.538 55.714 56.287 -0.058 0.000 0.868 189 K CB 0.937 33.481 32.500 0.075 0.000 1.093 189 K HN 0.449 nan 8.250 nan 0.000 0.454 190 M N 5.605 125.203 119.600 -0.003 0.000 2.472 190 M HA 0.436 4.915 4.480 -0.002 0.000 0.331 190 M C -2.237 174.119 176.300 0.092 0.000 1.170 190 M CA -2.194 53.126 55.300 0.033 0.000 1.009 190 M CB 1.987 34.614 32.600 0.045 0.000 1.672 190 M HN 0.470 nan 8.290 nan 0.000 0.453 191 P HA 0.195 nan 4.420 nan 0.000 0.286 191 P C -0.891 176.341 177.300 -0.113 0.000 1.261 191 P CA -0.385 62.759 63.100 0.073 0.000 0.821 191 P CB 0.794 32.570 31.700 0.127 0.000 1.013 192 T N -0.871 113.666 114.554 -0.028 0.000 2.904 192 T HA 0.227 4.576 4.350 -0.002 0.000 0.290 192 T C 0.891 175.458 174.700 -0.221 0.000 1.018 192 T CA -0.275 61.826 62.100 0.002 0.000 1.075 192 T CB 0.424 69.395 68.868 0.173 0.000 0.986 192 T HN 0.415 nan 8.240 nan 0.000 0.523 193 H N -0.047 119.036 119.070 0.022 0.000 2.874 193 H HA 0.213 4.768 4.556 -0.002 0.000 0.264 193 H C -0.512 174.484 175.328 -0.553 0.000 1.007 193 H CA -0.200 55.683 56.048 -0.275 0.000 1.207 193 H CB 0.410 29.871 29.762 -0.501 0.000 1.487 193 H HN 0.628 nan 8.280 nan 0.000 0.505 194 W N 0.360 121.834 121.300 0.291 0.000 2.799 194 W HA 0.574 5.233 4.660 -0.001 0.000 0.349 194 W C 0.466 177.013 176.519 0.047 0.000 1.100 194 W CA -0.833 56.618 57.345 0.177 0.000 1.174 194 W CB 1.273 30.826 29.460 0.154 0.000 1.427 194 W HN -0.039 nan 8.180 nan 0.000 0.547 195 G N -0.040 108.721 108.800 -0.064 0.000 3.105 195 G HA2 0.496 4.455 3.960 -0.002 0.000 0.277 195 G HA3 0.496 4.455 3.960 -0.002 0.000 0.277 195 G C -2.425 171.862 174.900 -1.023 0.000 1.375 195 G CA -1.381 43.446 45.100 -0.456 0.000 0.962 195 G HN 0.141 nan 8.290 nan 0.000 0.541 196 P HA -0.198 nan 4.420 nan 0.000 0.216 196 P C 1.526 178.650 177.300 -0.293 0.000 1.154 196 P CA 1.859 64.507 63.100 -0.754 0.000 0.865 196 P CB -0.084 31.427 31.700 -0.314 0.000 0.789 197 H N -1.815 117.158 119.070 -0.162 0.000 2.518 197 H HA -0.010 4.545 4.556 -0.002 0.000 0.289 197 H C 0.782 176.121 175.328 0.018 0.000 1.051 197 H CA 1.024 57.040 56.048 -0.054 0.000 1.280 197 H CB -0.966 28.764 29.762 -0.053 0.000 1.380 197 H HN 0.210 nan 8.280 nan 0.000 0.566 198 D N 0.923 121.124 120.400 -0.332 0.000 2.354 198 D HA 0.103 4.742 4.640 -0.002 0.000 0.209 198 D C 1.565 177.871 176.300 0.011 0.000 1.015 198 D CA 0.854 54.794 54.000 -0.099 0.000 0.867 198 D CB 0.435 41.225 40.800 -0.017 0.000 0.933 198 D HN 0.568 nan 8.370 nan 0.000 0.520 199 G N 2.155 111.001 108.800 0.077 0.000 2.594 199 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.297 199 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.297 199 G C 0.694 175.703 174.900 0.181 0.000 1.273 199 G CA 0.458 45.659 45.100 0.168 0.000 0.974 199 G HN 0.146 nan 8.290 nan 0.000 0.552 200 D N 0.570 121.018 120.400 0.080 0.000 2.182 200 D HA -0.035 4.604 4.640 -0.002 0.000 0.201 200 D C 2.761 179.058 176.300 -0.006 0.000 0.986 200 D CA 1.936 55.954 54.000 0.030 0.000 0.847 200 D CB -0.529 40.276 40.800 0.009 0.000 0.942 200 D HN 0.720 nan 8.370 nan 0.000 0.467 201 A N 1.120 123.915 122.820 -0.041 0.000 1.898 201 A HA -0.019 4.300 4.320 -0.002 0.000 0.216 201 A C 2.420 179.884 177.584 -0.201 0.000 1.181 201 A CA 1.943 53.900 52.037 -0.134 0.000 0.620 201 A CB -0.985 17.905 19.000 -0.184 0.000 0.819 201 A HN 0.301 nan 8.150 nan 0.000 0.442 202 G N 0.048 108.787 108.800 -0.102 0.000 2.418 202 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.217 202 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.217 202 G C 1.526 176.520 174.900 0.157 0.000 1.158 202 G CA 1.106 46.214 45.100 0.014 0.000 0.771 202 G HN 0.469 nan 8.290 nan 0.000 0.545 203 I N 0.058 120.701 120.570 0.121 0.000 2.226 203 I HA -0.143 4.026 4.170 -0.002 0.000 0.245 203 I C 2.831 178.968 176.117 0.033 0.000 1.100 203 I CA 1.217 62.525 61.300 0.013 0.000 1.374 203 I CB -0.218 37.712 38.000 -0.117 0.000 1.057 203 I HN 0.115 nan 8.210 nan 0.000 0.413 204 R N 1.383 121.884 120.500 0.001 0.000 2.081 204 R HA -0.191 4.148 4.340 -0.002 0.000 0.235 204 R C 2.272 178.575 176.300 0.005 0.000 1.131 204 R CA 1.589 57.689 56.100 0.001 0.000 0.960 204 R CB -0.015 30.266 30.300 -0.032 0.000 0.856 204 R HN 0.266 nan 8.270 nan 0.000 0.436 205 K N -0.076 120.301 120.400 -0.039 0.000 2.025 205 K HA -0.112 4.207 4.320 -0.002 0.000 0.207 205 K C 1.718 178.419 176.600 0.168 0.000 1.049 205 K CA 1.553 57.842 56.287 0.002 0.000 0.933 205 K CB -0.053 32.321 32.500 -0.209 0.000 0.714 205 K HN 0.233 nan 8.250 nan 0.000 0.438 206 D N 0.511 121.070 120.400 0.265 0.000 2.183 206 D HA -0.075 4.564 4.640 -0.002 0.000 0.203 206 D C 1.776 178.168 176.300 0.153 0.000 0.969 206 D CA 0.916 55.085 54.000 0.282 0.000 0.842 206 D CB 0.034 41.033 40.800 0.332 0.000 0.957 206 D HN 0.184 nan 8.370 nan 0.000 0.484 207 A N 1.048 123.939 122.820 0.118 0.000 1.930 207 A HA 0.013 4.332 4.320 -0.002 0.000 0.217 207 A C 2.300 179.874 177.584 -0.018 0.000 1.175 207 A CA 1.766 53.865 52.037 0.103 0.000 0.627 207 A CB -0.449 18.648 19.000 0.162 0.000 0.815 207 A HN 0.217 nan 8.150 nan 0.000 0.443 208 A N -0.512 122.303 122.820 -0.008 0.000 1.930 208 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 208 A C 2.233 179.758 177.584 -0.098 0.000 1.175 208 A CA 1.739 53.731 52.037 -0.076 0.000 0.627 208 A CB -0.532 18.455 19.000 -0.022 0.000 0.815 208 A HN 0.629 nan 8.150 nan 0.000 0.443 209 M N -0.267 119.326 119.600 -0.011 0.000 2.117 209 M HA -0.130 4.349 4.480 -0.002 0.000 0.262 209 M C 1.845 178.113 176.300 -0.054 0.000 1.065 209 M CA 2.003 57.310 55.300 0.011 0.000 1.114 209 M CB -0.208 32.462 32.600 0.117 0.000 1.361 209 M HN 0.197 nan 8.290 nan 0.000 0.408 210 V N 0.928 120.792 119.914 -0.084 0.000 2.307 210 V HA -0.220 3.899 4.120 -0.002 0.000 0.245 210 V C 2.745 178.639 176.094 -0.333 0.000 1.045 210 V CA 1.862 64.085 62.300 -0.129 0.000 1.024 210 V CB -1.447 30.346 31.823 -0.050 0.000 0.651 210 V HN 0.662 nan 8.190 nan 0.000 0.449 211 A N 0.236 122.639 122.820 -0.696 0.000 1.908 211 A HA -0.332 3.987 4.320 -0.002 0.000 0.218 211 A C 2.033 179.373 177.584 -0.407 0.000 1.181 211 A CA 2.366 53.782 52.037 -1.036 0.000 0.627 211 A CB -0.756 17.510 19.000 -1.222 0.000 0.818 211 A HN 0.639 nan 8.150 nan 0.000 0.445 212 D N -1.180 119.069 120.400 -0.252 0.000 2.097 212 D HA -0.164 4.475 4.640 -0.002 0.000 0.195 212 D C 1.909 178.154 176.300 -0.092 0.000 0.989 212 D CA 1.582 55.504 54.000 -0.130 0.000 0.827 212 D CB -0.139 40.610 40.800 -0.085 0.000 0.966 212 D HN 0.245 nan 8.370 nan 0.000 0.456 213 M N -0.030 119.521 119.600 -0.081 0.000 2.229 213 M HA -0.019 4.460 4.480 -0.002 0.000 0.264 213 M C 2.171 178.465 176.300 -0.011 0.000 1.063 213 M CA 0.819 56.098 55.300 -0.034 0.000 1.114 213 M CB -0.771 31.830 32.600 0.002 0.000 1.387 213 M HN 0.051 nan 8.290 nan 0.000 0.420 214 R N 0.920 121.403 120.500 -0.029 0.000 2.092 214 R HA -0.096 4.243 4.340 -0.002 0.000 0.231 214 R C 1.981 178.294 176.300 0.023 0.000 1.119 214 R CA 1.479 57.599 56.100 0.032 0.000 0.970 214 R CB -0.560 29.771 30.300 0.052 0.000 0.864 214 R HN 0.247 nan 8.270 nan 0.000 0.440 215 E N 0.835 121.024 120.200 -0.017 0.000 2.051 215 E HA -0.172 4.177 4.350 -0.002 0.000 0.192 215 E C 1.545 178.133 176.600 -0.020 0.000 0.991 215 E CA 1.459 57.853 56.400 -0.010 0.000 0.799 215 E CB 0.061 29.744 29.700 -0.029 0.000 0.748 215 E HN 0.398 nan 8.360 nan 0.000 0.449 216 K N -0.694 119.684 120.400 -0.038 0.000 2.155 216 K HA -0.025 4.294 4.320 -0.002 0.000 0.203 216 K C 2.171 178.718 176.600 -0.087 0.000 1.052 216 K CA 1.149 57.400 56.287 -0.059 0.000 0.948 216 K CB 0.094 32.552 32.500 -0.070 0.000 0.728 216 K HN 0.164 nan 8.250 nan 0.000 0.448 217 C N 0.205 119.460 119.300 -0.076 0.000 2.780 217 C HA 0.302 4.761 4.460 -0.002 0.000 0.267 217 C C 1.034 176.009 174.990 -0.025 0.000 1.266 217 C CA -0.071 58.867 59.018 -0.134 0.000 1.709 217 C CB -0.742 26.910 27.740 -0.146 0.000 1.975 217 C HN 0.701 nan 8.230 nan 0.000 0.582 218 G N 1.892 110.708 108.800 0.026 0.000 2.756 218 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.678 218 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.678 218 G C -1.681 173.284 174.900 0.108 0.000 1.349 218 G CA -0.057 45.076 45.100 0.055 0.000 0.847 218 G HN 0.047 nan 8.290 nan 0.000 0.548 219 P HA 0.065 nan 4.420 nan 0.000 0.222 219 P C 0.711 178.099 177.300 0.146 0.000 1.153 219 P CA 1.591 64.760 63.100 0.115 0.000 0.798 219 P CB 0.199 31.950 31.700 0.086 0.000 0.796 220 D N -0.918 119.569 120.400 0.145 0.000 2.305 220 D HA -0.002 4.637 4.640 -0.002 0.000 0.206 220 D C 0.457 176.857 176.300 0.168 0.000 0.974 220 D CA 0.143 54.237 54.000 0.157 0.000 0.871 220 D CB -0.357 40.503 40.800 0.101 0.000 0.947 220 D HN 0.170 nan 8.370 nan 0.000 0.516 221 F N 2.305 122.263 119.950 0.012 0.000 2.472 221 F HA 0.123 4.649 4.527 -0.002 0.000 0.364 221 F C 0.002 175.849 175.800 0.079 0.000 1.090 221 F CA -1.168 56.800 58.000 -0.052 0.000 1.188 221 F CB 0.380 39.356 39.000 -0.039 0.000 1.105 221 F HN -0.178 nan 8.300 nan 0.000 0.536 222 W N 7.537 128.503 121.300 -0.557 0.000 2.158 222 W HA 0.381 5.040 4.660 -0.002 0.000 0.339 222 W C -0.762 175.437 176.519 -0.533 0.000 1.294 222 W CA -1.034 56.015 57.345 -0.493 0.000 1.231 222 W CB -0.108 29.017 29.460 -0.558 0.000 1.143 222 W HN 0.336 nan 8.180 nan 0.000 0.571 223 L N 3.769 124.919 121.223 -0.123 0.000 2.410 223 L HA 0.502 4.841 4.340 -0.002 0.000 0.270 223 L C -0.441 176.236 176.870 -0.323 0.000 0.983 223 L CA -0.977 53.770 54.840 -0.156 0.000 0.822 223 L CB 1.531 43.584 42.059 -0.011 0.000 1.285 223 L HN 0.220 nan 8.230 nan 0.000 0.409 224 M N 3.611 122.959 119.600 -0.421 0.000 2.631 224 M HA 0.607 5.086 4.480 -0.002 0.000 0.288 224 M C -1.130 174.997 176.300 -0.288 0.000 1.260 224 M CA -0.140 54.792 55.300 -0.614 0.000 0.842 224 M CB 2.404 34.146 32.600 -1.430 0.000 1.743 224 M HN 0.280 nan 8.290 nan 0.000 0.461 225 L N 0.832 121.954 121.223 -0.168 0.000 2.362 225 L HA 0.536 4.875 4.340 -0.002 0.000 0.275 225 L C -1.038 175.924 176.870 0.153 0.000 0.998 225 L CA -0.625 54.231 54.840 0.027 0.000 0.820 225 L CB 1.764 43.870 42.059 0.078 0.000 1.270 225 L HN 0.639 nan 8.230 nan 0.000 0.415 226 D N 1.983 122.508 120.400 0.207 0.000 2.256 226 D HA 0.224 4.863 4.640 -0.002 0.000 0.240 226 D C -0.138 176.344 176.300 0.305 0.000 1.062 226 D CA -0.420 53.772 54.000 0.319 0.000 0.832 226 D CB 1.964 42.986 40.800 0.370 0.000 1.135 226 D HN 0.588 nan 8.370 nan 0.000 0.484 227 C N 3.236 122.738 119.300 0.336 0.000 2.974 227 C HA 0.136 4.595 4.460 -0.002 0.000 0.282 227 C C 0.568 175.787 174.990 0.382 0.000 1.292 227 C CA -0.933 58.273 59.018 0.315 0.000 1.710 227 C CB -2.090 25.816 27.740 0.276 0.000 2.036 227 C HN 0.875 nan 8.230 nan 0.000 0.629 228 W N 2.305 123.733 121.300 0.213 0.000 7.736 228 W HA -0.308 4.351 4.660 -0.002 0.000 0.423 228 W C 0.943 177.543 176.519 0.134 0.000 1.715 228 W CA 0.995 58.465 57.345 0.208 0.000 1.239 228 W CB -1.333 28.241 29.460 0.189 0.000 2.950 228 W HN 0.620 nan 8.180 nan 0.000 1.655 229 M N -0.412 119.220 119.600 0.054 0.000 2.763 229 M HA -0.398 4.081 4.480 -0.002 0.000 0.178 229 M C 1.509 177.806 176.300 -0.005 0.000 0.620 229 M CA 1.593 56.856 55.300 -0.061 0.000 0.594 229 M CB -2.235 30.169 32.600 -0.327 0.000 2.167 229 M HN 0.427 nan 8.290 nan 0.000 0.512 230 S N -1.608 114.157 115.700 0.108 0.000 2.593 230 S HA 0.137 4.606 4.470 -0.002 0.000 0.217 230 S C 0.634 175.262 174.600 0.045 0.000 0.966 230 S CA 0.137 58.394 58.200 0.095 0.000 0.914 230 S CB 0.285 63.585 63.200 0.167 0.000 0.776 230 S HN 0.726 nan 8.310 nan 0.000 0.523 231 Q N 0.832 120.666 119.800 0.056 0.000 2.990 231 Q HA 0.595 4.934 4.340 -0.002 0.000 0.255 231 Q C -1.430 174.581 176.000 0.017 0.000 1.040 231 Q CA -1.103 54.734 55.803 0.057 0.000 0.897 231 Q CB 0.610 29.484 28.738 0.227 0.000 1.429 231 Q HN 0.460 nan 8.270 nan 0.000 0.497 232 D N -1.739 118.695 120.400 0.058 0.000 2.566 232 D HA 0.236 4.875 4.640 -0.002 0.000 0.254 232 D C 0.489 176.815 176.300 0.044 0.000 1.090 232 D CA -0.830 53.178 54.000 0.014 0.000 1.034 232 D CB 0.591 41.399 40.800 0.013 0.000 1.434 232 D HN 0.196 nan 8.370 nan 0.000 0.509 233 V N 0.413 120.328 119.914 0.002 0.000 2.282 233 V HA -0.279 3.840 4.120 -0.002 0.000 0.249 233 V C 2.248 178.375 176.094 0.056 0.000 1.057 233 V CA 2.534 64.842 62.300 0.013 0.000 1.032 233 V CB -1.173 30.647 31.823 -0.005 0.000 0.645 233 V HN 0.734 nan 8.190 nan 0.000 0.447 234 N N -0.628 118.112 118.700 0.066 0.000 2.084 234 N HA -0.244 4.495 4.740 -0.002 0.000 0.190 234 N C 1.857 177.431 175.510 0.107 0.000 1.030 234 N CA 1.905 55.000 53.050 0.074 0.000 0.849 234 N CB -0.402 38.126 38.487 0.069 0.000 1.012 234 N HN 0.549 nan 8.380 nan 0.000 0.423 235 Y N 0.575 120.893 120.300 0.030 0.000 2.145 235 Y HA -0.061 4.488 4.550 -0.002 0.000 0.286 235 Y C 2.274 178.213 175.900 0.064 0.000 1.145 235 Y CA 1.796 59.923 58.100 0.045 0.000 1.148 235 Y CB -0.712 37.775 38.460 0.045 0.000 0.981 235 Y HN 0.200 nan 8.280 nan 0.000 0.507 236 A N -0.939 121.981 122.820 0.168 0.000 1.902 236 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 236 A C 2.229 179.846 177.584 0.054 0.000 1.181 236 A CA 2.276 54.377 52.037 0.107 0.000 0.623 236 A CB -1.303 17.768 19.000 0.118 0.000 0.818 236 A HN 0.498 nan 8.150 nan 0.000 0.443 237 T N -0.003 114.593 114.554 0.070 0.000 2.708 237 T HA -0.133 4.216 4.350 -0.002 0.000 0.266 237 T C 1.940 176.722 174.700 0.137 0.000 1.037 237 T CA 1.767 63.941 62.100 0.124 0.000 1.146 237 T CB -0.201 68.728 68.868 0.101 0.000 0.865 237 T HN 0.559 nan 8.240 nan 0.000 0.435 238 K N 0.470 120.874 120.400 0.008 0.000 2.057 238 K HA -0.025 4.294 4.320 -0.002 0.000 0.207 238 K C 2.195 178.760 176.600 -0.060 0.000 1.049 238 K CA 0.915 57.177 56.287 -0.041 0.000 0.931 238 K CB -0.365 32.061 32.500 -0.123 0.000 0.714 238 K HN 0.121 nan 8.250 nan 0.000 0.440 239 L N 1.126 122.249 121.223 -0.167 0.000 2.046 239 L HA -0.107 4.232 4.340 -0.002 0.000 0.208 239 L C 2.196 179.063 176.870 -0.004 0.000 1.077 239 L CA 1.779 56.544 54.840 -0.124 0.000 0.747 239 L CB -0.726 41.232 42.059 -0.167 0.000 0.896 239 L HN 0.129 nan 8.230 nan 0.000 0.432 240 A N -1.373 121.454 122.820 0.013 0.000 1.883 240 A HA -0.256 4.063 4.320 -0.002 0.000 0.217 240 A C 2.261 179.798 177.584 -0.079 0.000 1.186 240 A CA 1.841 53.867 52.037 -0.018 0.000 0.624 240 A CB -1.020 17.959 19.000 -0.035 0.000 0.822 240 A HN 0.682 nan 8.150 nan 0.000 0.444 241 H N -0.805 118.255 119.070 -0.016 0.000 2.423 241 H HA 0.017 4.572 4.556 -0.002 0.000 0.297 241 H C 2.466 177.773 175.328 -0.035 0.000 1.075 241 H CA 1.242 57.273 56.048 -0.028 0.000 1.342 241 H CB -0.161 29.583 29.762 -0.031 0.000 1.395 241 H HN 0.549 nan 8.280 nan 0.000 0.530 242 A N 0.154 123.023 122.820 0.082 0.000 2.015 242 A HA -0.106 4.213 4.320 -0.002 0.000 0.219 242 A C 2.417 180.058 177.584 0.095 0.000 1.163 242 A CA 1.072 53.149 52.037 0.066 0.000 0.646 242 A CB -0.552 18.484 19.000 0.060 0.000 0.806 242 A HN 0.444 nan 8.150 nan 0.000 0.448 243 C N -1.378 117.976 119.300 0.090 0.000 2.799 243 C HA 0.438 4.897 4.460 -0.002 0.000 0.267 243 C C 2.934 177.938 174.990 0.022 0.000 1.257 243 C CA -0.242 58.886 59.018 0.182 0.000 1.702 243 C CB -0.977 26.860 27.740 0.161 0.000 1.934 243 C HN 0.710 nan 8.230 nan 0.000 0.594 244 A N 2.455 125.220 122.820 -0.091 0.000 1.940 244 A HA -0.125 4.194 4.320 -0.002 0.000 0.219 244 A C 0.064 177.512 177.584 -0.227 0.000 1.176 244 A CA 1.789 53.742 52.037 -0.140 0.000 0.631 244 A CB -1.692 17.221 19.000 -0.144 0.000 0.814 244 A HN 0.444 nan 8.150 nan 0.000 0.446 245 P HA -0.092 nan 4.420 nan 0.000 0.223 245 P C 0.281 177.201 177.300 -0.633 0.000 1.144 245 P CA 0.821 63.553 63.100 -0.613 0.000 0.783 245 P CB -0.103 31.063 31.700 -0.890 0.000 0.771 246 F N -2.327 117.623 119.950 -0.001 0.000 2.641 246 F HA 0.293 4.819 4.527 -0.002 0.000 0.302 246 F C 0.705 176.502 175.800 -0.005 0.000 1.098 246 F CA -0.805 57.197 58.000 0.003 0.000 1.318 246 F CB -1.371 37.633 39.000 0.008 0.000 1.035 246 F HN -0.163 nan 8.300 nan 0.000 0.551 247 N N 1.504 120.231 118.700 0.045 0.000 2.714 247 N HA -0.249 4.490 4.740 -0.002 0.000 0.253 247 N C -0.452 175.065 175.510 0.013 0.000 1.024 247 N CA 0.026 53.085 53.050 0.015 0.000 0.726 247 N CB -1.242 37.259 38.487 0.024 0.000 0.908 247 N HN 0.296 nan 8.380 nan 0.000 0.542 248 L N 0.757 121.992 121.223 0.020 0.000 2.513 248 L HA 0.099 4.438 4.340 -0.002 0.000 0.272 248 L C 1.660 178.480 176.870 -0.084 0.000 1.187 248 L CA 0.736 55.562 54.840 -0.024 0.000 0.895 248 L CB 0.423 42.485 42.059 0.006 0.000 1.147 248 L HN 0.336 nan 8.230 nan 0.000 0.483 249 K N 4.319 124.610 120.400 -0.182 0.000 2.057 249 K HA -0.059 4.260 4.320 -0.002 0.000 0.206 249 K C -0.519 176.088 176.600 0.012 0.000 1.050 249 K CA 1.587 57.753 56.287 -0.201 0.000 0.935 249 K CB 0.134 32.370 32.500 -0.439 0.000 0.715 249 K HN 0.769 nan 8.250 nan 0.000 0.439 250 W N -0.965 120.266 121.300 -0.116 0.000 3.146 250 W HA 0.439 5.098 4.660 -0.002 0.000 0.319 250 W C -2.035 174.480 176.519 -0.007 0.000 1.258 250 W CA -1.282 56.025 57.345 -0.063 0.000 1.189 250 W CB 0.356 29.775 29.460 -0.069 0.000 1.412 250 W HN -0.202 nan 8.180 nan 0.000 0.567 251 I N 2.800 123.618 120.570 0.413 0.000 2.382 251 I HA 0.365 4.534 4.170 -0.002 0.000 0.286 251 I C -0.597 175.786 176.117 0.442 0.000 1.002 251 I CA -0.669 60.827 61.300 0.327 0.000 1.135 251 I CB 1.330 39.447 38.000 0.195 0.000 1.288 251 I HN 0.690 nan 8.210 nan 0.000 0.448 252 E N 6.692 127.186 120.200 0.490 0.000 2.204 252 E HA 0.166 4.515 4.350 -0.002 0.000 0.276 252 E C -0.119 176.699 176.600 0.363 0.000 0.974 252 E CA -0.469 56.192 56.400 0.436 0.000 0.815 252 E CB 1.096 31.140 29.700 0.573 0.000 1.119 252 E HN 0.665 nan 8.360 nan 0.000 0.393 253 E N 2.892 123.296 120.200 0.340 0.000 2.149 253 E HA -0.303 4.046 4.350 -0.002 0.000 0.191 253 E C -0.054 176.739 176.600 0.322 0.000 1.384 253 E CA 0.246 56.864 56.400 0.364 0.000 0.698 253 E CB -1.312 28.566 29.700 0.297 0.000 1.086 253 E HN 0.702 nan 8.360 nan 0.000 0.338 254 C N 0.422 119.909 119.300 0.312 0.000 2.432 254 C HA 0.017 4.476 4.460 -0.002 0.000 0.280 254 C C 1.191 176.201 174.990 0.034 0.000 1.353 254 C CA 0.363 59.483 59.018 0.170 0.000 1.766 254 C CB -0.676 27.142 27.740 0.131 0.000 1.924 254 C HN 0.380 nan 8.230 nan 0.000 0.509 255 L N -0.703 120.471 121.223 -0.082 0.000 2.323 255 L HA 0.461 4.800 4.340 -0.002 0.000 0.265 255 L C -2.601 174.220 176.870 -0.082 0.000 1.012 255 L CA -2.159 52.548 54.840 -0.222 0.000 0.820 255 L CB 0.633 42.316 42.059 -0.627 0.000 1.334 255 L HN -0.356 nan 8.230 nan 0.000 0.427 256 P HA 0.019 nan 4.420 nan 0.000 0.268 256 P C -1.924 175.304 177.300 -0.120 0.000 1.208 256 P CA -0.829 62.169 63.100 -0.170 0.000 0.777 256 P CB 0.119 31.705 31.700 -0.190 0.000 0.875 257 P HA -0.215 nan 4.420 nan 0.000 0.216 257 P C 0.858 177.912 177.300 -0.411 0.000 1.150 257 P CA 1.799 64.669 63.100 -0.383 0.000 0.843 257 P CB 0.031 31.279 31.700 -0.753 0.000 0.787 258 Q N -0.162 119.427 119.800 -0.353 0.000 2.364 258 Q HA -0.058 4.281 4.340 -0.002 0.000 0.207 258 Q C 1.369 177.136 176.000 -0.390 0.000 0.970 258 Q CA 0.842 56.423 55.803 -0.369 0.000 0.888 258 Q CB -0.861 27.776 28.738 -0.168 0.000 0.951 258 Q HN 0.501 nan 8.270 nan 0.000 0.469 259 Q N 0.162 119.803 119.800 -0.265 0.000 3.179 259 Q HA 0.020 4.359 4.340 -0.002 0.000 0.328 259 Q C -0.080 175.910 176.000 -0.017 0.000 1.336 259 Q CA -0.210 55.505 55.803 -0.146 0.000 0.939 259 Q CB -0.098 28.534 28.738 -0.177 0.000 1.658 259 Q HN 0.424 nan 8.270 nan 0.000 0.486 260 Y N 0.389 120.792 120.300 0.173 0.000 2.165 260 Y HA -0.260 4.289 4.550 -0.002 0.000 0.286 260 Y C 1.818 177.798 175.900 0.132 0.000 1.155 260 Y CA 1.304 59.514 58.100 0.184 0.000 1.164 260 Y CB 0.028 38.538 38.460 0.083 0.000 0.978 260 Y HN 0.365 nan 8.280 nan 0.000 0.513 261 E N -0.429 119.905 120.200 0.223 0.000 2.118 261 E HA -0.139 4.210 4.350 -0.002 0.000 0.195 261 E C 2.546 179.194 176.600 0.080 0.000 0.992 261 E CA 1.265 57.741 56.400 0.127 0.000 0.804 261 E CB -0.754 28.996 29.700 0.083 0.000 0.741 261 E HN 0.493 nan 8.360 nan 0.000 0.458 262 G N -0.525 108.290 108.800 0.025 0.000 2.408 262 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.217 262 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.217 262 G C 1.226 176.093 174.900 -0.055 0.000 1.150 262 G CA 0.535 45.600 45.100 -0.058 0.000 0.776 262 G HN 0.260 nan 8.290 nan 0.000 0.542 263 Y N 0.326 120.652 120.300 0.043 0.000 2.224 263 Y HA -0.085 4.464 4.550 -0.002 0.000 0.289 263 Y C 3.005 178.935 175.900 0.049 0.000 1.146 263 Y CA 1.535 59.665 58.100 0.049 0.000 1.182 263 Y CB -0.019 38.474 38.460 0.054 0.000 0.983 263 Y HN 0.100 nan 8.280 nan 0.000 0.524 264 R N 0.803 121.427 120.500 0.207 0.000 2.081 264 R HA -0.231 4.108 4.340 -0.002 0.000 0.235 264 R C 2.200 178.555 176.300 0.092 0.000 1.131 264 R CA 2.000 58.177 56.100 0.128 0.000 0.960 264 R CB -0.301 30.059 30.300 0.101 0.000 0.856 264 R HN 0.440 nan 8.270 nan 0.000 0.436 265 E N 0.134 120.377 120.200 0.073 0.000 2.072 265 E HA -0.205 4.144 4.350 -0.002 0.000 0.191 265 E C 1.997 178.632 176.600 0.058 0.000 0.985 265 E CA 1.047 57.478 56.400 0.052 0.000 0.801 265 E CB -0.088 29.631 29.700 0.033 0.000 0.750 265 E HN 0.302 nan 8.360 nan 0.000 0.452 266 L N 1.650 122.910 121.223 0.061 0.000 2.017 266 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 266 L C 2.293 179.220 176.870 0.094 0.000 1.073 266 L CA 2.064 56.948 54.840 0.073 0.000 0.745 266 L CB -0.629 41.467 42.059 0.062 0.000 0.894 266 L HN 0.009 nan 8.230 nan 0.000 0.432 267 K N -0.010 120.456 120.400 0.109 0.000 2.063 267 K HA -0.162 4.157 4.320 -0.002 0.000 0.208 267 K C 2.200 178.839 176.600 0.066 0.000 1.048 267 K CA 1.658 57.998 56.287 0.089 0.000 0.928 267 K CB -0.262 32.290 32.500 0.086 0.000 0.713 267 K HN 0.344 nan 8.250 nan 0.000 0.442 268 R N -0.014 120.524 120.500 0.064 0.000 2.115 268 R HA -0.000 4.339 4.340 -0.002 0.000 0.230 268 R C 1.392 177.731 176.300 0.065 0.000 1.111 268 R CA 1.370 57.502 56.100 0.053 0.000 0.976 268 R CB -0.281 30.046 30.300 0.046 0.000 0.870 268 R HN 0.266 nan 8.270 nan 0.000 0.445 269 N N 0.447 119.196 118.700 0.081 0.000 2.467 269 N HA 0.041 4.780 4.740 -0.002 0.000 0.184 269 N C 0.020 175.637 175.510 0.179 0.000 1.106 269 N CA 0.316 53.439 53.050 0.122 0.000 0.892 269 N CB 0.189 38.744 38.487 0.113 0.000 0.969 269 N HN 0.130 nan 8.380 nan 0.000 0.454 270 A N 1.980 124.853 122.820 0.088 0.000 2.498 270 A HA 0.302 4.621 4.320 -0.002 0.000 0.239 270 A C -2.021 175.515 177.584 -0.081 0.000 1.068 270 A CA -0.746 51.290 52.037 -0.002 0.000 0.766 270 A CB -0.332 18.673 19.000 0.008 0.000 1.003 270 A HN 0.005 nan 8.150 nan 0.000 0.497 271 P HA 0.233 nan 4.420 nan 0.000 0.267 271 P C -0.103 177.135 177.300 -0.104 0.000 1.200 271 P CA 0.415 63.342 63.100 -0.288 0.000 0.772 271 P CB 0.487 31.939 31.700 -0.413 0.000 0.855 272 A N 2.901 125.692 122.820 -0.048 0.000 2.566 272 A HA 0.381 4.700 4.320 -0.002 0.000 0.245 272 A C 1.624 179.186 177.584 -0.037 0.000 1.056 272 A CA 0.870 52.891 52.037 -0.026 0.000 0.757 272 A CB -1.433 17.561 19.000 -0.011 0.000 0.979 272 A HN 0.887 nan 8.150 nan 0.000 0.508 273 G N 1.364 110.147 108.800 -0.028 0.000 2.253 273 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.251 273 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.251 273 G C 0.422 175.301 174.900 -0.035 0.000 0.998 273 G CA 0.540 45.621 45.100 -0.032 0.000 0.621 273 G HN 1.137 nan 8.290 nan 0.000 0.524 274 M N 1.923 121.500 119.600 -0.037 0.000 2.180 274 M HA 0.679 5.158 4.480 -0.002 0.000 0.358 274 M C 0.692 177.001 176.300 0.016 0.000 1.233 274 M CA -0.275 55.013 55.300 -0.020 0.000 1.114 274 M CB 0.411 32.983 32.600 -0.047 0.000 1.594 274 M HN 0.255 nan 8.290 nan 0.000 0.467 275 M N 3.881 123.519 119.600 0.063 0.000 2.288 275 M HA 0.438 4.917 4.480 -0.002 0.000 0.334 275 M C -0.919 175.454 176.300 0.120 0.000 1.150 275 M CA -0.801 54.543 55.300 0.074 0.000 1.118 275 M CB 1.514 34.152 32.600 0.063 0.000 1.501 275 M HN 0.392 nan 8.290 nan 0.000 0.462 276 V N 1.207 121.162 119.914 0.068 0.000 2.448 276 V HA 0.598 4.717 4.120 -0.002 0.000 0.295 276 V C 0.041 176.140 176.094 0.008 0.000 1.025 276 V CA -0.544 61.817 62.300 0.101 0.000 0.859 276 V CB 1.730 33.629 31.823 0.127 0.000 0.988 276 V HN 1.025 nan 8.190 nan 0.000 0.431 277 T N 1.164 115.719 114.554 0.001 0.000 2.887 277 T HA 0.904 5.253 4.350 -0.002 0.000 0.292 277 T C -0.474 174.192 174.700 -0.057 0.000 1.087 277 T CA -0.527 61.491 62.100 -0.136 0.000 1.009 277 T CB 2.223 70.849 68.868 -0.403 0.000 1.203 277 T HN 0.877 nan 8.240 nan 0.000 0.518 278 S N -1.798 113.832 115.700 -0.117 0.000 2.660 278 S HA 0.632 5.101 4.470 -0.002 0.000 0.264 278 S C 0.391 174.986 174.600 -0.007 0.000 1.131 278 S CA 0.492 58.649 58.200 -0.072 0.000 0.846 278 S CB 0.688 63.642 63.200 -0.410 0.000 1.151 278 S HN 2.469 nan 8.310 nan 0.000 0.486 279 G N 1.252 110.138 108.800 0.143 0.000 2.380 279 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.197 279 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.197 279 G C 0.717 175.840 174.900 0.373 0.000 1.001 279 G CA 1.086 46.359 45.100 0.288 0.000 0.668 279 G HN 1.061 nan 8.290 nan 0.000 0.483 280 E N 0.033 120.364 120.200 0.218 0.000 2.209 280 E HA -0.169 4.180 4.350 -0.002 0.000 0.196 280 E C 1.505 178.145 176.600 0.067 0.000 0.993 280 E CA 1.288 57.738 56.400 0.083 0.000 0.819 280 E CB -0.363 29.268 29.700 -0.115 0.000 0.745 280 E HN 0.592 nan 8.360 nan 0.000 0.477 281 H N -0.331 118.848 119.070 0.181 0.000 2.551 281 H HA 0.183 4.738 4.556 -0.002 0.000 0.271 281 H C 0.208 175.484 175.328 -0.087 0.000 0.984 281 H CA 0.042 56.105 56.048 0.025 0.000 1.164 281 H CB 0.187 29.832 29.762 -0.195 0.000 1.437 281 H HN 0.230 nan 8.280 nan 0.000 0.550 282 H N 0.140 119.260 119.070 0.084 0.000 2.547 282 H HA 0.413 4.968 4.556 -0.002 0.000 0.362 282 H C 0.593 175.999 175.328 0.130 0.000 1.181 282 H CA 0.197 56.183 56.048 -0.104 0.000 1.376 282 H CB 1.766 31.129 29.762 -0.665 0.000 1.488 282 H HN 0.300 nan 8.280 nan 0.000 0.583 283 G N -0.164 108.770 108.800 0.222 0.000 2.659 283 G HA2 0.468 4.427 3.960 -0.002 0.000 0.296 283 G HA3 0.468 4.427 3.960 -0.002 0.000 0.296 283 G C -0.825 174.252 174.900 0.296 0.000 1.369 283 G CA -0.245 45.057 45.100 0.337 0.000 0.937 283 G HN 0.922 nan 8.290 nan 0.000 0.485 284 T N -1.455 113.293 114.554 0.324 0.000 0.541 284 T HA -0.189 4.160 4.350 -0.002 0.000 0.774 284 T C 0.733 175.631 174.700 0.331 0.000 0.992 284 T CA 0.435 62.680 62.100 0.242 0.000 4.077 284 T CB -0.881 68.066 68.868 0.131 0.000 2.303 284 T HN 1.812 nan 8.240 nan 0.000 0.398 285 L N 2.058 123.418 121.223 0.228 0.000 2.079 285 L HA -0.011 4.328 4.340 -0.002 0.000 0.210 285 L C 2.724 179.698 176.870 0.174 0.000 1.081 285 L CA 2.384 57.343 54.840 0.199 0.000 0.752 285 L CB -0.902 41.217 42.059 0.101 0.000 0.896 285 L HN 0.865 nan 8.230 nan 0.000 0.433 286 Q N -0.823 119.042 119.800 0.108 0.000 2.124 286 Q HA -0.129 4.210 4.340 -0.002 0.000 0.202 286 Q C 2.375 178.380 176.000 0.008 0.000 0.977 286 Q CA 1.881 57.709 55.803 0.043 0.000 0.850 286 Q CB -0.508 28.242 28.738 0.020 0.000 0.901 286 Q HN 0.503 nan 8.270 nan 0.000 0.429 287 S N -0.208 115.517 115.700 0.042 0.000 2.383 287 S HA -0.065 4.404 4.470 -0.002 0.000 0.227 287 S C 1.416 175.906 174.600 -0.182 0.000 1.026 287 S CA 0.859 59.038 58.200 -0.034 0.000 0.981 287 S CB -0.274 62.957 63.200 0.051 0.000 0.818 287 S HN 0.312 nan 8.310 nan 0.000 0.472 288 F N 1.803 121.740 119.950 -0.021 0.000 2.293 288 F HA 0.051 4.577 4.527 -0.002 0.000 0.300 288 F C 2.438 178.169 175.800 -0.115 0.000 1.086 288 F CA 0.681 58.632 58.000 -0.081 0.000 1.375 288 F CB -0.224 38.746 39.000 -0.050 0.000 1.045 288 F HN 0.086 nan 8.300 nan 0.000 0.516 289 R N 0.201 120.720 120.500 0.032 0.000 2.073 289 R HA -0.142 4.197 4.340 -0.002 0.000 0.234 289 R C 1.863 178.087 176.300 -0.126 0.000 1.134 289 R CA 2.111 58.190 56.100 -0.035 0.000 0.952 289 R CB -0.775 29.503 30.300 -0.036 0.000 0.850 289 R HN 0.162 nan 8.270 nan 0.000 0.433 290 T N 2.103 116.514 114.554 -0.238 0.000 2.746 290 T HA -0.139 4.210 4.350 -0.002 0.000 0.267 290 T C 1.741 176.202 174.700 -0.397 0.000 1.039 290 T CA 1.218 63.063 62.100 -0.425 0.000 1.142 290 T CB -0.248 68.138 68.868 -0.803 0.000 0.866 290 T HN 0.162 nan 8.240 nan 0.000 0.444 291 L N 1.575 122.602 121.223 -0.327 0.000 2.017 291 L HA 0.082 4.421 4.340 -0.002 0.000 0.208 291 L C 2.633 179.426 176.870 -0.129 0.000 1.073 291 L CA 1.878 56.610 54.840 -0.180 0.000 0.745 291 L CB -1.089 40.718 42.059 -0.419 0.000 0.894 291 L HN 0.226 nan 8.230 nan 0.000 0.432 292 A N -0.898 121.862 122.820 -0.100 0.000 1.940 292 A HA -0.238 4.081 4.320 -0.002 0.000 0.219 292 A C 2.135 179.684 177.584 -0.059 0.000 1.176 292 A CA 1.854 53.854 52.037 -0.063 0.000 0.631 292 A CB -0.679 18.298 19.000 -0.037 0.000 0.814 292 A HN 0.627 nan 8.150 nan 0.000 0.446 293 E N -0.470 119.687 120.200 -0.071 0.000 2.478 293 E HA -0.091 4.258 4.350 -0.002 0.000 0.198 293 E C 1.815 178.399 176.600 -0.027 0.000 1.046 293 E CA 1.038 57.406 56.400 -0.054 0.000 0.870 293 E CB -0.231 29.427 29.700 -0.071 0.000 0.818 293 E HN 0.884 nan 8.360 nan 0.000 0.527 294 T N -3.269 111.279 114.554 -0.011 0.000 3.055 294 T HA 0.077 4.426 4.350 -0.002 0.000 0.265 294 T C 1.633 176.354 174.700 0.035 0.000 1.111 294 T CA 0.645 62.772 62.100 0.045 0.000 1.118 294 T CB 0.289 69.226 68.868 0.114 0.000 0.909 294 T HN 0.249 nan 8.240 nan 0.000 0.501 295 G N 1.990 110.792 108.800 0.003 0.000 2.176 295 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.232 295 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.232 295 G C 0.149 175.046 174.900 -0.005 0.000 0.986 295 G CA -0.139 44.962 45.100 0.000 0.000 0.643 295 G HN 1.078 nan 8.290 nan 0.000 0.522 296 I N -1.756 118.804 120.570 -0.017 0.000 2.892 296 I HA 0.312 4.481 4.170 -0.002 0.000 0.287 296 I C 1.147 177.227 176.117 -0.061 0.000 1.205 296 I CA 0.104 61.383 61.300 -0.035 0.000 1.409 296 I CB 0.442 38.386 38.000 -0.093 0.000 1.367 296 I HN -0.028 nan 8.210 nan 0.000 0.597 297 D N 4.498 124.857 120.400 -0.067 0.000 2.123 297 D HA 0.099 4.738 4.640 -0.002 0.000 0.200 297 D C 0.517 176.739 176.300 -0.130 0.000 0.976 297 D CA 1.703 55.651 54.000 -0.086 0.000 0.831 297 D CB 0.279 41.033 40.800 -0.075 0.000 0.974 297 D HN 0.477 nan 8.370 nan 0.000 0.469 298 I N 0.733 121.194 120.570 -0.182 0.000 2.569 298 I HA 0.218 4.387 4.170 -0.002 0.000 0.290 298 I C -0.474 175.536 176.117 -0.179 0.000 1.088 298 I CA -0.503 60.666 61.300 -0.217 0.000 1.047 298 I CB 2.483 40.267 38.000 -0.359 0.000 1.237 298 I HN -0.304 nan 8.210 nan 0.000 0.421 299 M N 5.336 124.869 119.600 -0.111 0.000 2.264 299 M HA 0.378 4.857 4.480 -0.002 0.000 0.352 299 M C -0.561 175.741 176.300 0.004 0.000 1.173 299 M CA -0.318 54.977 55.300 -0.009 0.000 1.075 299 M CB 1.391 34.048 32.600 0.096 0.000 1.621 299 M HN 0.500 nan 8.290 nan 0.000 0.457 300 Q N 3.382 123.236 119.800 0.090 0.000 2.773 300 Q HA 0.296 4.635 4.340 -0.002 0.000 0.373 300 Q C -2.395 173.713 176.000 0.179 0.000 0.940 300 Q CA -1.734 54.131 55.803 0.103 0.000 1.015 300 Q CB 0.443 29.247 28.738 0.109 0.000 1.349 300 Q HN 0.359 nan 8.270 nan 0.000 0.413 301 P HA -0.091 nan 4.420 nan 0.000 0.269 301 P C -0.600 176.749 177.300 0.080 0.000 1.209 301 P CA 0.145 63.343 63.100 0.163 0.000 0.776 301 P CB 1.117 32.704 31.700 -0.189 0.000 0.876 302 D N 1.858 122.287 120.400 0.048 0.000 2.249 302 D HA 0.068 4.707 4.640 -0.002 0.000 0.246 302 D C 1.305 177.575 176.300 -0.050 0.000 1.114 302 D CA -0.535 53.384 54.000 -0.136 0.000 0.854 302 D CB 1.553 41.908 40.800 -0.741 0.000 1.132 302 D HN -0.027 nan 8.370 nan 0.000 0.461 303 V N 3.954 123.853 119.914 -0.025 0.000 2.469 303 V HA -0.143 3.976 4.120 -0.002 0.000 0.251 303 V C 2.251 178.347 176.094 0.003 0.000 1.064 303 V CA 2.058 64.362 62.300 0.008 0.000 1.066 303 V CB -0.504 31.336 31.823 0.029 0.000 0.667 303 V HN 0.757 nan 8.190 nan 0.000 0.461 304 G N -2.288 106.483 108.800 -0.047 0.000 2.985 304 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.209 304 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.209 304 G C 0.917 176.021 174.900 0.340 0.000 1.165 304 G CA 0.049 45.164 45.100 0.025 0.000 0.776 304 G HN 0.569 nan 8.290 nan 0.000 0.541 305 W N -0.893 120.469 121.300 0.103 0.000 2.942 305 W HA 0.187 4.846 4.660 -0.002 0.000 0.260 305 W C 2.223 178.817 176.519 0.126 0.000 1.101 305 W CA -0.476 56.932 57.345 0.104 0.000 1.436 305 W CB -1.217 28.302 29.460 0.098 0.000 0.883 305 W HN 0.247 nan 8.180 nan 0.000 0.646 306 C N -0.115 119.395 119.300 0.349 0.000 2.481 306 C HA 0.561 5.020 4.460 -0.002 0.000 0.275 306 C C 1.931 177.077 174.990 0.260 0.000 1.419 306 C CA 1.136 60.350 59.018 0.326 0.000 1.773 306 C CB -0.794 27.069 27.740 0.205 0.000 1.862 306 C HN 0.498 nan 8.230 nan 0.000 0.530 307 G N -1.045 107.891 108.800 0.226 0.000 2.672 307 G HA2 0.461 4.420 3.960 -0.002 0.000 0.197 307 G HA3 0.461 4.420 3.960 -0.002 0.000 0.197 307 G C 0.640 175.713 174.900 0.289 0.000 0.995 307 G CA 0.459 45.713 45.100 0.257 0.000 0.754 307 G HN 2.193 nan 8.290 nan 0.000 0.505 308 G N -1.035 107.865 108.800 0.168 0.000 2.422 308 G HA2 0.243 4.202 3.960 -0.002 0.000 0.607 308 G HA3 0.243 4.202 3.960 -0.002 0.000 0.607 308 G C 0.509 175.444 174.900 0.058 0.000 1.270 308 G CA 0.012 45.182 45.100 0.117 0.000 0.992 308 G HN 1.427 nan 8.290 nan 0.000 0.499 309 L N 0.182 121.441 121.223 0.060 0.000 2.046 309 L HA 0.103 4.442 4.340 -0.002 0.000 0.208 309 L C 2.962 179.800 176.870 -0.054 0.000 1.077 309 L CA 3.553 58.374 54.840 -0.031 0.000 0.747 309 L CB -1.024 40.918 42.059 -0.194 0.000 0.896 309 L HN 0.829 nan 8.230 nan 0.000 0.432 310 T N -0.912 113.650 114.554 0.013 0.000 2.699 310 T HA -0.193 4.156 4.350 -0.002 0.000 0.268 310 T C 1.695 176.338 174.700 -0.095 0.000 1.036 310 T CA 2.105 64.183 62.100 -0.036 0.000 1.147 310 T CB -0.515 68.167 68.868 -0.309 0.000 0.862 310 T HN 0.471 nan 8.240 nan 0.000 0.446 311 T N 2.028 116.525 114.554 -0.096 0.000 2.812 311 T HA 0.052 4.402 4.350 -0.002 0.000 0.264 311 T C 1.897 176.559 174.700 -0.063 0.000 1.042 311 T CA 0.596 62.692 62.100 -0.006 0.000 1.140 311 T CB -0.420 68.509 68.868 0.100 0.000 0.870 311 T HN 0.136 nan 8.240 nan 0.000 0.445 312 L N 1.719 122.912 121.223 -0.050 0.000 2.012 312 L HA -0.076 4.264 4.340 -0.002 0.000 0.210 312 L C 2.367 179.210 176.870 -0.044 0.000 1.073 312 L CA 1.610 56.417 54.840 -0.055 0.000 0.748 312 L CB -0.795 41.291 42.059 0.046 0.000 0.891 312 L HN 0.073 nan 8.230 nan 0.000 0.431 313 V N -0.164 119.768 119.914 0.030 0.000 2.407 313 V HA -0.281 3.838 4.120 -0.002 0.000 0.248 313 V C 2.484 178.492 176.094 -0.144 0.000 1.055 313 V CA 2.069 64.375 62.300 0.010 0.000 1.049 313 V CB -0.745 31.121 31.823 0.071 0.000 0.662 313 V HN 0.541 nan 8.190 nan 0.000 0.455 314 E N -0.034 120.106 120.200 -0.100 0.000 2.072 314 E HA -0.134 4.215 4.350 -0.002 0.000 0.190 314 E C 2.191 178.696 176.600 -0.158 0.000 0.982 314 E CA 1.264 57.605 56.400 -0.099 0.000 0.803 314 E CB -0.178 29.497 29.700 -0.041 0.000 0.755 314 E HN 0.548 nan 8.360 nan 0.000 0.453 315 I N 1.379 121.822 120.570 -0.213 0.000 2.286 315 I HA -0.260 3.909 4.170 -0.002 0.000 0.248 315 I C 2.555 178.490 176.117 -0.302 0.000 1.115 315 I CA 0.868 62.000 61.300 -0.280 0.000 1.392 315 I CB -0.303 37.397 38.000 -0.499 0.000 1.065 315 I HN 0.079 nan 8.210 nan 0.000 0.418 316 A N 0.782 123.350 122.820 -0.420 0.000 1.902 316 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 316 A C 2.545 179.875 177.584 -0.424 0.000 1.181 316 A CA 1.852 53.528 52.037 -0.602 0.000 0.623 316 A CB -0.748 17.408 19.000 -1.406 0.000 0.818 316 A HN 0.430 nan 8.150 nan 0.000 0.443 317 A N -0.489 122.134 122.820 -0.327 0.000 1.930 317 A HA 0.030 4.349 4.320 -0.002 0.000 0.217 317 A C 2.113 179.606 177.584 -0.150 0.000 1.175 317 A CA 1.633 53.546 52.037 -0.206 0.000 0.627 317 A CB -0.600 18.314 19.000 -0.144 0.000 0.815 317 A HN 0.732 nan 8.150 nan 0.000 0.443 318 L N 0.023 121.162 121.223 -0.140 0.000 1.989 318 L HA -0.101 4.238 4.340 -0.002 0.000 0.211 318 L C 2.614 179.424 176.870 -0.100 0.000 1.071 318 L CA 2.480 57.262 54.840 -0.096 0.000 0.749 318 L CB -0.966 41.050 42.059 -0.072 0.000 0.890 318 L HN 0.323 nan 8.230 nan 0.000 0.431 319 A N -0.580 122.162 122.820 -0.130 0.000 1.902 319 A HA -0.269 4.051 4.320 -0.002 0.000 0.217 319 A C 2.479 179.993 177.584 -0.116 0.000 1.181 319 A CA 2.015 53.980 52.037 -0.121 0.000 0.623 319 A CB -0.700 18.210 19.000 -0.149 0.000 0.818 319 A HN 0.547 nan 8.150 nan 0.000 0.443 320 K N 0.392 120.708 120.400 -0.141 0.000 2.097 320 K HA -0.166 4.153 4.320 -0.002 0.000 0.206 320 K C 2.257 178.807 176.600 -0.083 0.000 1.049 320 K CA 1.795 58.013 56.287 -0.116 0.000 0.933 320 K CB -0.218 32.200 32.500 -0.136 0.000 0.717 320 K HN 0.609 nan 8.250 nan 0.000 0.442 321 S N 0.352 116.005 115.700 -0.080 0.000 2.419 321 S HA -0.129 4.340 4.470 -0.002 0.000 0.233 321 S C 1.624 176.194 174.600 -0.050 0.000 1.016 321 S CA 0.826 58.991 58.200 -0.058 0.000 0.974 321 S CB -0.232 62.935 63.200 -0.054 0.000 0.786 321 S HN 0.358 nan 8.310 nan 0.000 0.492 322 R N 0.608 121.075 120.500 -0.055 0.000 2.359 322 R HA 0.318 4.657 4.340 -0.002 0.000 0.231 322 R C 1.326 177.598 176.300 -0.046 0.000 0.913 322 R CA 0.342 56.414 56.100 -0.047 0.000 1.075 322 R CB -0.080 30.191 30.300 -0.049 0.000 1.087 322 R HN 0.548 nan 8.270 nan 0.000 0.515 323 G N 1.555 110.325 108.800 -0.050 0.000 2.176 323 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.252 323 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.252 323 G C -0.133 174.736 174.900 -0.051 0.000 1.024 323 G CA 0.221 45.294 45.100 -0.045 0.000 0.755 323 G HN 0.365 nan 8.290 nan 0.000 0.507 324 Q N -1.281 118.479 119.800 -0.067 0.000 2.333 324 Q HA 0.808 5.147 4.340 -0.002 0.000 0.266 324 Q C 0.391 176.331 176.000 -0.101 0.000 1.053 324 Q CA -1.028 54.728 55.803 -0.078 0.000 0.890 324 Q CB 1.552 30.243 28.738 -0.079 0.000 1.337 324 Q HN 0.312 nan 8.270 nan 0.000 0.474 325 L N 0.301 121.453 121.223 -0.119 0.000 2.352 325 L HA 0.656 4.996 4.340 -0.002 0.000 0.269 325 L C -0.675 176.090 176.870 -0.176 0.000 1.034 325 L CA -1.077 53.670 54.840 -0.156 0.000 0.806 325 L CB 1.427 43.374 42.059 -0.186 0.000 1.244 325 L HN 0.248 nan 8.230 nan 0.000 0.447 326 V N 2.237 122.040 119.914 -0.185 0.000 2.483 326 V HA 0.396 4.515 4.120 -0.002 0.000 0.297 326 V C -0.468 175.535 176.094 -0.153 0.000 1.027 326 V CA -0.508 61.695 62.300 -0.162 0.000 0.855 326 V CB 2.193 33.912 31.823 -0.173 0.000 0.995 326 V HN 0.437 nan 8.190 nan 0.000 0.424 327 V N 7.042 126.870 119.914 -0.143 0.000 2.385 327 V HA 0.337 4.457 4.120 -0.002 0.000 0.277 327 V C -2.456 173.650 176.094 0.020 0.000 1.012 327 V CA -1.811 60.426 62.300 -0.104 0.000 0.832 327 V CB 1.602 33.322 31.823 -0.171 0.000 1.028 327 V HN 0.693 nan 8.190 nan 0.000 0.436 328 P HA -0.017 nan 4.420 nan 0.000 0.267 328 P C -0.325 177.039 177.300 0.107 0.000 1.201 328 P CA 0.178 63.322 63.100 0.073 0.000 0.775 328 P CB 0.291 32.029 31.700 0.063 0.000 0.854 329 H N 2.400 121.459 119.070 -0.020 0.000 2.668 329 H HA 0.244 4.799 4.556 -0.002 0.000 0.303 329 H C 1.308 176.529 175.328 -0.179 0.000 1.074 329 H CA 0.739 56.742 56.048 -0.075 0.000 1.406 329 H CB -0.108 29.572 29.762 -0.138 0.000 1.442 329 H HN 0.704 nan 8.280 nan 0.000 0.482 330 G N 4.156 112.614 108.800 -0.570 0.000 2.698 330 G HA2 -0.438 3.521 3.960 -0.002 0.000 0.337 330 G HA3 -0.438 3.521 3.960 -0.002 0.000 0.337 330 G C 0.785 175.602 174.900 -0.139 0.000 1.286 330 G CA 1.950 46.772 45.100 -0.463 0.000 1.000 330 G HN 1.234 nan 8.290 nan 0.000 0.547 331 S N -1.840 113.865 115.700 0.009 0.000 2.691 331 S HA -0.245 4.224 4.470 -0.002 0.000 0.262 331 S C 1.717 176.342 174.600 0.040 0.000 1.284 331 S CA 2.025 60.334 58.200 0.182 0.000 1.372 331 S CB -1.743 61.533 63.200 0.127 0.000 1.693 331 S HN 2.706 nan 8.310 nan 0.000 0.647 332 S N -0.344 115.181 115.700 -0.292 0.000 3.927 332 S HA -0.373 4.096 4.470 -0.002 0.000 0.618 332 S C 1.494 175.515 174.600 -0.965 0.000 2.201 332 S CA 3.453 61.352 58.200 -0.502 0.000 4.160 332 S CB -1.315 61.729 63.200 -0.259 0.000 0.266 332 S HN 1.808 nan 8.310 nan 0.000 0.760 333 V N 0.038 119.594 119.914 -0.597 0.000 2.568 333 V HA -0.109 4.010 4.120 -0.002 0.000 0.253 333 V C 1.961 177.917 176.094 -0.231 0.000 1.072 333 V CA 2.682 64.802 62.300 -0.300 0.000 1.084 333 V CB -1.633 30.115 31.823 -0.124 0.000 0.676 333 V HN 0.740 nan 8.190 nan 0.000 0.469 334 Y N 1.219 121.382 120.300 -0.229 0.000 2.352 334 Y HA -0.035 4.515 4.550 -0.001 0.000 0.292 334 Y C 3.076 178.910 175.900 -0.110 0.000 1.136 334 Y CA 1.361 59.200 58.100 -0.435 0.000 1.227 334 Y CB -0.865 37.313 38.460 -0.470 0.000 0.991 334 Y HN 0.406 nan 8.280 nan 0.000 0.545 335 S N -1.322 114.370 115.700 -0.012 0.000 2.412 335 S HA -0.093 4.376 4.470 -0.002 0.000 0.223 335 S C 1.675 176.312 174.600 0.062 0.000 1.048 335 S CA 0.634 58.845 58.200 0.018 0.000 0.954 335 S CB -0.470 62.740 63.200 0.017 0.000 0.840 335 S HN 0.592 nan 8.310 nan 0.000 0.503 336 H N 0.286 119.399 119.070 0.071 0.000 2.289 336 H HA -0.131 4.424 4.556 -0.001 0.000 0.294 336 H C 2.093 177.355 175.328 -0.110 0.000 1.095 336 H CA 2.002 58.042 56.048 -0.013 0.000 1.256 336 H CB -0.378 29.400 29.762 0.026 0.000 1.359 336 H HN 0.491 nan 8.280 nan 0.000 0.487 337 H N -0.185 118.977 119.070 0.154 0.000 2.489 337 H HA -0.027 4.528 4.556 -0.001 0.000 0.293 337 H C 2.231 177.518 175.328 -0.069 0.000 1.066 337 H CA 0.845 56.955 56.048 0.104 0.000 1.305 337 H CB 0.144 30.030 29.762 0.208 0.000 1.386 337 H HN 0.472 nan 8.280 nan 0.000 0.551 338 A N 0.729 123.501 122.820 -0.081 0.000 1.862 338 A HA -0.052 4.267 4.320 -0.002 0.000 0.211 338 A C 2.629 179.557 177.584 -1.094 0.000 1.220 338 A CA 1.147 52.886 52.037 -0.498 0.000 0.616 338 A CB -0.872 17.921 19.000 -0.345 0.000 0.878 338 A HN 0.251 nan 8.150 nan 0.000 0.453 339 V N -1.358 118.113 119.914 -0.738 0.000 2.720 339 V HA -0.138 3.981 4.120 -0.002 0.000 0.256 339 V C 2.092 177.953 176.094 -0.388 0.000 1.082 339 V CA 1.902 63.844 62.300 -0.597 0.000 1.101 339 V CB -0.824 30.893 31.823 -0.177 0.000 0.693 339 V HN 0.467 nan 8.190 nan 0.000 0.479 340 I N 1.957 122.322 120.570 -0.341 0.000 2.916 340 I HA -0.134 4.035 4.170 -0.002 0.000 0.267 340 I C 2.176 178.161 176.117 -0.220 0.000 1.263 340 I CA 1.665 62.792 61.300 -0.287 0.000 1.471 340 I CB -0.003 37.763 38.000 -0.389 0.000 1.089 340 I HN 0.659 nan 8.210 nan 0.000 0.468 341 T N -2.632 111.766 114.554 -0.261 0.000 3.054 341 T HA 0.162 4.511 4.350 -0.002 0.000 0.255 341 T C 0.268 175.022 174.700 0.089 0.000 1.035 341 T CA -0.336 61.708 62.100 -0.095 0.000 0.941 341 T CB -0.229 68.597 68.868 -0.069 0.000 1.026 341 T HN -0.053 nan 8.240 nan 0.000 0.533 342 F N 3.531 123.448 119.950 -0.054 0.000 2.405 342 F HA 0.405 4.931 4.527 -0.002 0.000 0.355 342 F C 1.938 177.697 175.800 -0.068 0.000 1.121 342 F CA -1.733 56.229 58.000 -0.064 0.000 1.112 342 F CB 1.174 40.125 39.000 -0.082 0.000 1.126 342 F HN 0.166 nan 8.300 nan 0.000 0.481 343 T N -1.700 112.931 114.554 0.129 0.000 2.915 343 T HA -0.182 4.167 4.350 -0.002 0.000 0.269 343 T C 1.012 175.723 174.700 0.019 0.000 1.071 343 T CA 1.207 63.336 62.100 0.048 0.000 1.132 343 T CB -0.315 68.566 68.868 0.022 0.000 0.878 343 T HN 0.494 nan 8.240 nan 0.000 0.479 344 N N 0.831 119.532 118.700 0.001 0.000 2.327 344 N HA 0.073 4.812 4.740 -0.002 0.000 0.231 344 N C -0.628 174.835 175.510 -0.078 0.000 1.130 344 N CA -0.306 52.711 53.050 -0.054 0.000 0.845 344 N CB 0.081 38.507 38.487 -0.101 0.000 1.073 344 N HN 0.251 nan 8.380 nan 0.000 0.496 345 T N 2.086 116.619 114.554 -0.034 0.000 3.410 345 T HA 0.252 4.601 4.350 -0.002 0.000 0.328 345 T C -1.971 172.642 174.700 -0.144 0.000 1.567 345 T CA -0.899 61.133 62.100 -0.113 0.000 1.626 345 T CB 1.903 70.795 68.868 0.039 0.000 0.939 345 T HN 0.092 nan 8.240 nan 0.000 0.656 346 P HA 0.026 nan 4.420 nan 0.000 0.230 346 P C -0.014 177.377 177.300 0.151 0.000 1.158 346 P CA 0.643 63.754 63.100 0.018 0.000 0.769 346 P CB -0.135 31.656 31.700 0.152 0.000 0.807 347 F N -3.513 116.490 119.950 0.088 0.000 2.713 347 F HA 0.717 5.243 4.527 -0.001 0.000 0.311 347 F C -0.832 175.000 175.800 0.055 0.000 1.141 347 F CA -1.298 56.747 58.000 0.075 0.000 0.939 347 F CB 0.502 39.681 39.000 0.297 0.000 1.325 347 F HN -0.448 nan 8.300 nan 0.000 0.453 348 S N -0.449 115.326 115.700 0.126 0.000 2.704 348 S HA 0.506 4.975 4.470 -0.002 0.000 0.296 348 S C -1.570 173.137 174.600 0.179 0.000 1.138 348 S CA -0.923 57.300 58.200 0.037 0.000 0.875 348 S CB 2.160 65.168 63.200 -0.320 0.000 1.151 348 S HN 0.820 nan 8.310 nan 0.000 0.500 349 E N 0.402 120.663 120.200 0.102 0.000 2.204 349 E HA 0.482 4.831 4.350 -0.002 0.000 0.276 349 E C -1.806 174.853 176.600 0.099 0.000 0.974 349 E CA -0.494 55.714 56.400 -0.320 0.000 0.815 349 E CB 0.858 30.349 29.700 -0.347 0.000 1.119 349 E HN 0.454 nan 8.360 nan 0.000 0.393 350 F N 5.954 125.777 119.950 -0.212 0.000 2.434 350 F HA 0.315 4.841 4.527 -0.002 0.000 0.355 350 F C -1.578 174.056 175.800 -0.277 0.000 1.115 350 F CA -1.084 56.796 58.000 -0.199 0.000 1.010 350 F CB 0.991 39.858 39.000 -0.223 0.000 1.234 350 F HN 0.404 nan 8.300 nan 0.000 0.439 351 L N 7.384 128.185 121.223 -0.703 0.000 2.283 351 L HA 0.373 4.712 4.340 -0.002 0.000 0.287 351 L C -0.305 176.284 176.870 -0.468 0.000 1.073 351 L CA -0.320 54.246 54.840 -0.457 0.000 0.822 351 L CB 0.403 42.195 42.059 -0.446 0.000 1.186 351 L HN 0.513 nan 8.230 nan 0.000 0.436 352 M N 4.521 124.016 119.600 -0.175 0.000 2.408 352 M HA -0.006 4.473 4.480 -0.002 0.000 0.363 352 M C 1.244 177.762 176.300 0.365 0.000 1.636 352 M CA 0.602 55.926 55.300 0.040 0.000 1.029 352 M CB 0.048 32.628 32.600 -0.033 0.000 2.068 352 M HN 0.794 nan 8.290 nan 0.000 0.466 353 T N -1.299 113.384 114.554 0.215 0.000 3.060 353 T HA 0.054 4.403 4.350 -0.002 0.000 0.249 353 T C 0.930 175.878 174.700 0.413 0.000 1.079 353 T CA -0.128 62.170 62.100 0.330 0.000 1.013 353 T CB 0.135 69.100 68.868 0.161 0.000 0.975 353 T HN 0.585 nan 8.240 nan 0.000 0.518 354 S N 2.830 118.693 115.700 0.272 0.000 2.516 354 S HA 0.200 4.669 4.470 -0.002 0.000 0.282 354 S C -1.477 173.121 174.600 -0.003 0.000 1.286 354 S CA -1.237 57.050 58.200 0.144 0.000 1.066 354 S CB 0.894 64.166 63.200 0.119 0.000 0.884 354 S HN 0.031 nan 8.310 nan 0.000 0.491 355 P HA -0.142 nan 4.420 nan 0.000 0.216 355 P C 0.498 177.717 177.300 -0.135 0.000 1.154 355 P CA 1.404 64.170 63.100 -0.556 0.000 0.865 355 P CB 0.021 31.595 31.700 -0.210 0.000 0.789 356 D N -3.062 117.325 120.400 -0.022 0.000 2.462 356 D HA 0.045 4.684 4.640 -0.002 0.000 0.221 356 D C -0.130 176.156 176.300 -0.025 0.000 1.173 356 D CA -0.597 53.413 54.000 0.017 0.000 0.831 356 D CB -1.276 39.529 40.800 0.008 0.000 1.001 356 D HN 0.067 nan 8.370 nan 0.000 0.499 357 C N 0.916 120.192 119.300 -0.040 0.000 4.356 357 C HA -0.158 4.301 4.460 -0.002 0.000 0.296 357 C C 1.881 176.845 174.990 -0.043 0.000 1.424 357 C CA 0.958 59.911 59.018 -0.108 0.000 2.000 357 C CB -3.300 24.255 27.740 -0.309 0.000 1.262 357 C HN 0.624 nan 8.230 nan 0.000 0.789 358 S N -1.466 114.233 115.700 -0.002 0.000 2.512 358 S HA 0.300 4.769 4.470 -0.002 0.000 0.216 358 S C 0.448 175.067 174.600 0.032 0.000 1.006 358 S CA 0.796 59.001 58.200 0.008 0.000 0.915 358 S CB 0.378 63.579 63.200 0.003 0.000 0.824 358 S HN 1.097 nan 8.310 nan 0.000 0.497 359 T N -0.901 113.688 114.554 0.057 0.000 2.887 359 T HA 0.645 4.994 4.350 -0.002 0.000 0.292 359 T C -0.321 174.452 174.700 0.122 0.000 1.087 359 T CA -0.991 61.151 62.100 0.070 0.000 1.009 359 T CB 1.085 69.989 68.868 0.060 0.000 1.203 359 T HN 0.112 nan 8.240 nan 0.000 0.518 360 L N 1.259 122.542 121.223 0.100 0.000 2.934 360 L HA 0.356 4.695 4.340 -0.002 0.000 0.233 360 L C 1.259 178.246 176.870 0.195 0.000 1.358 360 L CA -0.633 54.285 54.840 0.129 0.000 1.233 360 L CB -0.421 41.620 42.059 -0.031 0.000 1.594 360 L HN 0.575 nan 8.230 nan 0.000 0.439 361 R N 2.912 123.544 120.500 0.220 0.000 2.538 361 R HA 0.101 4.440 4.340 -0.002 0.000 0.282 361 R C -2.056 174.402 176.300 0.263 0.000 1.009 361 R CA -1.184 55.032 56.100 0.194 0.000 1.063 361 R CB 0.519 30.921 30.300 0.170 0.000 0.945 361 R HN 0.033 nan 8.270 nan 0.000 0.414 362 P HA -0.091 nan 4.420 nan 0.000 0.267 362 P C -0.280 177.086 177.300 0.109 0.000 1.200 362 P CA 0.088 63.315 63.100 0.212 0.000 0.772 362 P CB 0.755 32.552 31.700 0.162 0.000 0.855 363 Q N 1.973 121.772 119.800 -0.002 0.000 2.133 363 Q HA -0.173 4.166 4.340 -0.002 0.000 0.208 363 Q C 0.564 176.386 176.000 -0.296 0.000 0.991 363 Q CA 2.175 57.782 55.803 -0.326 0.000 0.867 363 Q CB -0.534 27.894 28.738 -0.518 0.000 0.911 363 Q HN 0.463 nan 8.270 nan 0.000 0.417 364 F N 0.132 120.111 119.950 0.049 0.000 2.772 364 F HA 0.269 4.795 4.527 -0.001 0.000 0.302 364 F C -0.344 175.487 175.800 0.051 0.000 1.136 364 F CA -1.279 56.735 58.000 0.023 0.000 1.322 364 F CB -0.212 38.809 39.000 0.035 0.000 0.967 364 F HN -0.033 nan 8.300 nan 0.000 0.513 365 D N 2.805 123.328 120.400 0.204 0.000 2.533 365 D HA -0.015 4.624 4.640 -0.002 0.000 0.236 365 D C -1.802 174.583 176.300 0.142 0.000 1.137 365 D CA -0.628 53.468 54.000 0.160 0.000 0.867 365 D CB 1.012 41.892 40.800 0.134 0.000 1.170 365 D HN 0.049 nan 8.370 nan 0.000 0.474 366 P HA 0.140 nan 4.420 nan 0.000 0.290 366 P C 0.833 178.191 177.300 0.097 0.000 1.519 366 P CA -0.266 62.896 63.100 0.104 0.000 1.189 366 P CB 0.213 31.959 31.700 0.076 0.000 1.569 367 I N -0.130 120.508 120.570 0.114 0.000 2.614 367 I HA -0.031 4.138 4.170 -0.002 0.000 0.258 367 I C 0.233 176.430 176.117 0.133 0.000 1.189 367 I CA 0.951 62.307 61.300 0.093 0.000 1.462 367 I CB -0.195 37.856 38.000 0.085 0.000 1.092 367 I HN -0.141 nan 8.210 nan 0.000 0.442 368 L N 1.165 122.501 121.223 0.189 0.000 2.287 368 L HA 0.365 4.704 4.340 -0.002 0.000 0.287 368 L C -0.468 176.506 176.870 0.173 0.000 1.022 368 L CA -0.272 54.711 54.840 0.237 0.000 0.814 368 L CB 1.135 43.359 42.059 0.275 0.000 1.217 368 L HN -0.075 nan 8.230 nan 0.000 0.420 369 L N 4.149 125.465 121.223 0.155 0.000 2.349 369 L HA 0.241 4.580 4.340 -0.002 0.000 0.275 369 L C 0.298 177.244 176.870 0.125 0.000 1.115 369 L CA -0.410 54.496 54.840 0.110 0.000 0.820 369 L CB 0.335 42.439 42.059 0.074 0.000 1.135 369 L HN 0.660 nan 8.230 nan 0.000 0.445 370 D N 1.230 121.690 120.400 0.100 0.000 2.772 370 D HA -0.196 4.443 4.640 -0.002 0.000 0.233 370 D C 0.311 176.680 176.300 0.114 0.000 1.143 370 D CA 0.876 54.934 54.000 0.096 0.000 0.700 370 D CB -0.558 40.298 40.800 0.094 0.000 1.076 370 D HN 0.676 nan 8.370 nan 0.000 0.430 371 E N 1.372 121.646 120.200 0.124 0.000 2.299 371 E HA 0.170 4.519 4.350 -0.002 0.000 0.272 371 E C -1.925 174.746 176.600 0.120 0.000 1.043 371 E CA -1.280 55.203 56.400 0.137 0.000 0.895 371 E CB 0.824 30.620 29.700 0.159 0.000 1.011 371 E HN 0.031 nan 8.360 nan 0.000 0.432 372 P HA 0.033 nan 4.420 nan 0.000 0.272 372 P C -0.754 176.587 177.300 0.069 0.000 1.223 372 P CA -0.273 62.878 63.100 0.085 0.000 0.784 372 P CB 1.030 32.784 31.700 0.090 0.000 0.923 373 V N -1.764 118.133 119.914 -0.028 0.000 2.962 373 V HA 0.611 4.730 4.120 -0.002 0.000 0.313 373 V C -2.887 173.022 176.094 -0.308 0.000 1.099 373 V CA -3.059 59.156 62.300 -0.142 0.000 0.971 373 V CB 1.148 32.910 31.823 -0.101 0.000 1.028 373 V HN 0.278 nan 8.190 nan 0.000 0.430 374 P HA 0.304 nan 4.420 nan 0.000 0.266 374 P C -0.836 176.216 177.300 -0.414 0.000 1.195 374 P CA 0.074 62.836 63.100 -0.564 0.000 0.768 374 P CB 0.771 31.948 31.700 -0.871 0.000 0.838 375 V N 3.929 123.664 119.914 -0.298 0.000 2.378 375 V HA 0.262 4.381 4.120 -0.002 0.000 0.288 375 V C 0.599 176.544 176.094 -0.248 0.000 1.016 375 V CA -0.356 61.805 62.300 -0.233 0.000 0.840 375 V CB 0.656 32.391 31.823 -0.147 0.000 0.994 375 V HN 0.764 nan 8.190 nan 0.000 0.431 376 N N 4.301 122.832 118.700 -0.281 0.000 2.735 376 N HA -0.196 4.543 4.740 -0.002 0.000 0.248 376 N C 0.964 176.258 175.510 -0.359 0.000 1.083 376 N CA 1.740 54.630 53.050 -0.267 0.000 0.703 376 N CB -1.035 37.352 38.487 -0.167 0.000 1.005 376 N HN 1.684 nan 8.380 nan 0.000 0.550 377 G N -1.277 107.141 108.800 -0.635 0.000 2.153 377 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.252 377 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.252 377 G C 0.110 174.869 174.900 -0.234 0.000 0.994 377 G CA 0.839 45.454 45.100 -0.809 0.000 0.698 377 G HN 0.782 nan 8.290 nan 0.000 0.521 378 R N -1.292 119.115 120.500 -0.156 0.000 2.774 378 R HA 0.774 5.113 4.340 -0.002 0.000 0.272 378 R C -0.677 175.634 176.300 0.018 0.000 1.000 378 R CA -0.955 55.172 56.100 0.046 0.000 0.906 378 R CB 1.680 31.968 30.300 -0.019 0.000 1.227 378 R HN 0.135 nan 8.270 nan 0.000 0.468 379 I N 1.630 122.258 120.570 0.096 0.000 2.439 379 I HA 0.224 4.393 4.170 -0.002 0.000 0.283 379 I C -0.293 175.800 176.117 -0.041 0.000 1.023 379 I CA -0.692 60.609 61.300 0.001 0.000 1.100 379 I CB 1.438 39.411 38.000 -0.045 0.000 1.238 379 I HN 0.498 nan 8.210 nan 0.000 0.445 380 H N 6.854 125.863 119.070 -0.102 0.000 2.707 380 H HA 0.086 4.641 4.556 -0.002 0.000 0.359 380 H C 0.817 176.055 175.328 -0.150 0.000 1.113 380 H CA 0.386 56.367 56.048 -0.111 0.000 1.422 380 H CB 1.562 31.275 29.762 -0.082 0.000 1.443 380 H HN 0.682 nan 8.280 nan 0.000 0.591 381 K N 1.348 121.402 120.400 -0.576 0.000 2.211 381 K HA -0.157 4.162 4.320 -0.002 0.000 0.204 381 K C 1.773 178.290 176.600 -0.138 0.000 1.047 381 K CA 1.681 57.693 56.287 -0.460 0.000 0.935 381 K CB -0.093 32.074 32.500 -0.554 0.000 0.728 381 K HN 0.464 nan 8.250 nan 0.000 0.452 382 S N 1.010 116.815 115.700 0.174 0.000 2.419 382 S HA -0.091 4.378 4.470 -0.002 0.000 0.233 382 S C 2.029 176.704 174.600 0.124 0.000 1.016 382 S CA 1.035 59.361 58.200 0.208 0.000 0.974 382 S CB -0.603 62.747 63.200 0.250 0.000 0.786 382 S HN 0.166 nan 8.310 nan 0.000 0.492 383 V N 1.809 121.777 119.914 0.090 0.000 2.626 383 V HA -0.003 4.116 4.120 -0.002 0.000 0.252 383 V C 2.055 178.190 176.094 0.069 0.000 1.067 383 V CA 1.366 63.700 62.300 0.057 0.000 1.081 383 V CB -0.783 31.054 31.823 0.024 0.000 0.686 383 V HN 0.548 nan 8.190 nan 0.000 0.468 384 L N -0.716 120.524 121.223 0.029 0.000 2.592 384 L HA 0.166 4.505 4.340 -0.002 0.000 0.227 384 L C 0.378 177.423 176.870 0.291 0.000 1.127 384 L CA 0.095 54.980 54.840 0.075 0.000 0.884 384 L CB -0.252 41.625 42.059 -0.303 0.000 1.065 384 L HN 0.207 nan 8.230 nan 0.000 0.457 385 D N 2.581 123.124 120.400 0.238 0.000 2.767 385 D HA 0.163 4.802 4.640 -0.002 0.000 0.231 385 D C 0.132 176.521 176.300 0.149 0.000 1.105 385 D CA 0.570 54.702 54.000 0.220 0.000 1.024 385 D CB 0.146 41.044 40.800 0.164 0.000 1.123 385 D HN 0.282 nan 8.370 nan 0.000 0.470 386 K N 0.505 121.009 120.400 0.173 0.000 2.512 386 K HA 0.433 4.752 4.320 -0.002 0.000 0.263 386 K C -2.774 173.874 176.600 0.080 0.000 0.966 386 K CA -2.045 54.312 56.287 0.116 0.000 0.851 386 K CB 2.445 35.024 32.500 0.132 0.000 1.395 386 K HN -0.167 nan 8.250 nan 0.000 0.440 387 P HA -0.034 nan 4.420 nan 0.000 0.266 387 P C 0.480 177.743 177.300 -0.062 0.000 1.195 387 P CA 0.848 63.934 63.100 -0.023 0.000 0.768 387 P CB 0.564 32.261 31.700 -0.005 0.000 0.838 388 G N 2.249 110.952 108.800 -0.163 0.000 2.583 388 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.292 388 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.292 388 G C 0.349 174.895 174.900 -0.591 0.000 1.203 388 G CA 0.134 45.051 45.100 -0.305 0.000 0.987 388 G HN 0.427 nan 8.290 nan 0.000 0.554 389 F N 3.092 122.891 119.950 -0.252 0.000 2.692 389 F HA 0.429 4.955 4.527 -0.002 0.000 0.303 389 F C 2.180 177.890 175.800 -0.150 0.000 1.114 389 F CA 1.094 58.829 58.000 -0.441 0.000 1.361 389 F CB 0.265 39.098 39.000 -0.279 0.000 1.063 389 F HN 1.510 nan 8.300 nan 0.000 0.550 390 G N 0.856 109.698 108.800 0.070 0.000 2.166 390 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.260 390 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.260 390 G C 0.167 175.168 174.900 0.169 0.000 0.986 390 G CA 0.494 45.686 45.100 0.153 0.000 0.683 390 G HN 0.518 nan 8.290 nan 0.000 0.527 391 V N -4.533 115.492 119.914 0.185 0.000 3.155 391 V HA 0.966 5.085 4.120 -0.002 0.000 0.313 391 V C -0.226 176.099 176.094 0.385 0.000 1.162 391 V CA -1.398 61.043 62.300 0.236 0.000 1.048 391 V CB 2.097 34.052 31.823 0.219 0.000 1.092 391 V HN 0.241 nan 8.190 nan 0.000 0.447 392 E N 0.523 120.942 120.200 0.366 0.000 2.312 392 E HA 0.550 4.899 4.350 -0.002 0.000 0.267 392 E C -1.590 175.071 176.600 0.101 0.000 0.894 392 E CA -1.069 55.511 56.400 0.300 0.000 0.773 392 E CB 2.639 32.410 29.700 0.119 0.000 1.241 392 E HN 0.711 nan 8.360 nan 0.000 0.432 393 L N 2.735 123.663 121.223 -0.491 0.000 2.360 393 L HA 0.164 4.503 4.340 -0.002 0.000 0.276 393 L C -0.213 176.478 176.870 -0.298 0.000 1.121 393 L CA -0.103 54.321 54.840 -0.693 0.000 0.845 393 L CB 0.237 41.591 42.059 -1.174 0.000 1.143 393 L HN 0.371 nan 8.230 nan 0.000 0.452 394 N N 4.391 122.993 118.700 -0.165 0.000 2.508 394 N HA 0.095 4.834 4.740 -0.002 0.000 0.253 394 N C 0.494 175.911 175.510 -0.156 0.000 1.145 394 N CA 0.248 53.235 53.050 -0.105 0.000 0.973 394 N CB 0.149 38.618 38.487 -0.030 0.000 1.305 394 N HN 0.617 nan 8.380 nan 0.000 0.506 395 R N 1.389 121.777 120.500 -0.187 0.000 2.328 395 R HA 0.034 4.373 4.340 -0.002 0.000 0.200 395 R C -0.004 176.210 176.300 -0.144 0.000 0.983 395 R CA 0.192 56.162 56.100 -0.216 0.000 1.062 395 R CB 0.389 30.540 30.300 -0.248 0.000 0.956 395 R HN 0.450 nan 8.270 nan 0.000 0.479 396 D N -0.062 120.280 120.400 -0.098 0.000 2.347 396 D HA -0.018 4.621 4.640 -0.002 0.000 0.213 396 D C 0.263 176.533 176.300 -0.051 0.000 0.985 396 D CA 0.403 54.363 54.000 -0.068 0.000 0.879 396 D CB 0.108 40.881 40.800 -0.045 0.000 0.919 396 D HN 0.141 nan 8.370 nan 0.000 0.526 397 C N 0.389 119.657 119.300 -0.053 0.000 2.604 397 C HA 0.091 4.550 4.460 -0.002 0.000 0.396 397 C C 1.284 176.276 174.990 0.004 0.000 1.282 397 C CA -0.681 58.325 59.018 -0.019 0.000 2.292 397 C CB -0.157 27.566 27.740 -0.028 0.000 2.633 397 C HN 0.369 nan 8.230 nan 0.000 0.620 398 H N 2.164 121.180 119.070 -0.089 0.000 3.195 398 H HA 0.253 4.808 4.556 -0.002 0.000 0.241 398 H C -0.430 174.809 175.328 -0.150 0.000 1.823 398 H CA -0.828 55.156 56.048 -0.106 0.000 1.466 398 H CB -0.292 29.423 29.762 -0.078 0.000 1.819 398 H HN 0.422 nan 8.280 nan 0.000 0.575 399 L N 4.104 125.296 121.223 -0.051 0.000 2.453 399 L HA 0.024 4.363 4.340 -0.002 0.000 0.272 399 L C 0.216 176.999 176.870 -0.146 0.000 1.182 399 L CA 0.702 55.440 54.840 -0.170 0.000 0.858 399 L CB 0.486 42.340 42.059 -0.342 0.000 1.120 399 L HN 0.442 nan 8.230 nan 0.000 0.474 400 K N 3.639 123.844 120.400 -0.326 0.000 2.207 400 K HA 0.432 4.751 4.320 -0.002 0.000 0.255 400 K C -0.409 176.168 176.600 -0.039 0.000 0.941 400 K CA -0.612 55.452 56.287 -0.371 0.000 0.825 400 K CB 1.938 33.839 32.500 -0.998 0.000 1.119 400 K HN 0.400 nan 8.250 nan 0.000 0.430 401 R N 4.228 124.762 120.500 0.058 0.000 2.396 401 R HA 0.186 4.526 4.340 -0.002 0.000 0.292 401 R C -1.530 174.748 176.300 -0.037 0.000 1.240 401 R CA -1.362 54.728 56.100 -0.016 0.000 1.270 401 R CB 0.587 30.844 30.300 -0.072 0.000 1.108 401 R HN 0.342 nan 8.270 nan 0.000 0.573 402 P HA -0.099 nan 4.420 nan 0.000 0.221 402 P C -0.655 176.304 177.300 -0.568 0.000 1.150 402 P CA 1.110 64.050 63.100 -0.265 0.000 0.800 402 P CB 0.301 31.847 31.700 -0.256 0.000 0.787 403 Y N -1.460 118.861 120.300 0.035 0.000 2.576 403 Y HA 0.552 5.101 4.550 -0.002 0.000 0.346 403 Y C 0.530 176.406 175.900 -0.039 0.000 1.018 403 Y CA -0.770 57.329 58.100 -0.003 0.000 1.050 403 Y CB 1.907 40.355 38.460 -0.021 0.000 1.280 403 Y HN -0.294 nan 8.280 nan 0.000 0.474 404 S N 0.529 116.318 115.700 0.148 0.000 2.651 404 S HA 0.644 5.113 4.470 -0.002 0.000 0.279 404 S C -1.533 173.137 174.600 0.116 0.000 1.148 404 S CA -0.888 57.346 58.200 0.057 0.000 0.837 404 S CB 2.193 65.378 63.200 -0.026 0.000 1.138 404 S HN 0.843 nan 8.310 nan 0.000 0.478 405 H N 0.000 119.039 119.070 -0.051 0.000 2.539 405 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 405 H CA 0.000 56.017 56.048 -0.051 0.000 1.023 405 H CB 0.000 29.720 29.762 -0.071 0.000 1.292 405 H HN 0.000 nan 8.280 nan 0.000 0.496