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_E 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 2.009 122.212 120.200 0.005 0.000 2.404 2 E HA 0.208 4.558 4.350 0.000 0.000 0.261 2 E C -0.583 176.021 176.600 0.007 0.000 1.074 2 E CA 0.004 56.407 56.400 0.005 0.000 0.917 2 E CB 0.433 30.135 29.700 0.004 0.000 0.965 2 E HN 0.437 nan 8.360 nan 0.000 0.433 3 N N 1.745 120.449 118.700 0.007 0.000 2.492 3 N HA 0.072 4.812 4.740 0.000 0.000 0.260 3 N C 0.516 176.032 175.510 0.010 0.000 1.215 3 N CA -0.055 52.999 53.050 0.008 0.000 0.923 3 N CB 0.518 39.009 38.487 0.008 0.000 1.092 3 N HN 0.403 nan 8.380 nan 0.000 0.448 4 I N -1.371 119.207 120.570 0.013 0.000 2.938 4 I HA 0.132 4.302 4.170 0.000 0.000 0.285 4 I C 1.001 177.128 176.117 0.016 0.000 1.182 4 I CA -0.647 60.663 61.300 0.016 0.000 1.388 4 I CB 0.500 38.514 38.000 0.023 0.000 1.390 4 I HN 0.394 nan 8.210 nan 0.000 0.600 5 M N 4.528 124.138 119.600 0.017 0.000 2.251 5 M HA 0.092 4.572 4.480 0.000 0.000 0.343 5 M C 0.207 176.522 176.300 0.025 0.000 1.245 5 M CA 0.152 55.462 55.300 0.016 0.000 1.061 5 M CB 0.418 33.024 32.600 0.010 0.000 1.723 5 M HN 0.919 nan 8.290 nan 0.000 0.449 6 T N 4.429 118.996 114.554 0.022 0.000 2.869 6 T HA 0.544 4.894 4.350 0.000 0.000 0.295 6 T C -0.365 174.356 174.700 0.035 0.000 0.987 6 T CA -0.834 61.281 62.100 0.025 0.000 1.109 6 T CB 0.659 69.537 68.868 0.018 0.000 0.932 6 T HN 0.682 nan 8.240 nan 0.000 0.518 7 L N 4.489 125.737 121.223 0.043 0.000 2.346 7 L HA 0.560 4.900 4.340 0.000 0.000 0.276 7 L C -1.806 175.088 176.870 0.040 0.000 1.006 7 L CA -2.321 52.554 54.840 0.059 0.000 0.817 7 L CB 2.153 44.268 42.059 0.093 0.000 1.272 7 L HN 0.615 nan 8.230 nan 0.000 0.421 8 P HA 0.303 nan 4.420 nan 0.000 0.278 8 P C -1.187 176.123 177.300 0.016 0.000 1.258 8 P CA -0.670 62.445 63.100 0.025 0.000 0.811 8 P CB 1.259 32.976 31.700 0.029 0.000 1.063 9 K N 0.710 121.110 120.400 -0.000 0.000 2.090 9 K HA 0.449 4.769 4.320 0.000 0.000 0.249 9 K C 0.401 176.993 176.600 -0.015 0.000 0.995 9 K CA -0.906 55.373 56.287 -0.013 0.000 0.914 9 K CB 0.671 33.159 32.500 -0.021 0.000 1.057 9 K HN 0.461 nan 8.250 nan 0.000 0.462 10 I N 2.018 122.577 120.570 -0.019 0.000 2.441 10 I HA 0.030 4.200 4.170 0.000 0.000 0.287 10 I C 1.656 177.740 176.117 -0.055 0.000 1.049 10 I CA 0.181 61.473 61.300 -0.014 0.000 1.381 10 I CB 0.906 38.907 38.000 0.001 0.000 1.409 10 I HN 0.572 nan 8.210 nan 0.000 0.523 11 K N 5.019 125.358 120.400 -0.102 0.000 2.172 11 K HA 0.144 4.465 4.320 0.000 0.000 0.203 11 K C 0.201 176.566 176.600 -0.392 0.000 1.040 11 K CA 0.553 56.660 56.287 -0.301 0.000 0.974 11 K CB 0.457 32.704 32.500 -0.421 0.000 0.857 11 K HN 0.560 nan 8.250 nan 0.000 0.464 12 H N -0.927 118.178 119.070 0.059 0.000 2.928 12 H HA 0.379 4.936 4.556 0.001 0.000 0.371 12 H C -1.525 173.860 175.328 0.096 0.000 1.186 12 H CA -0.838 55.252 56.048 0.071 0.000 1.134 12 H CB 1.909 31.695 29.762 0.039 0.000 1.824 12 H HN -0.061 nan 8.280 nan 0.000 0.554 13 V N 2.666 122.741 119.914 0.268 0.000 2.577 13 V HA 0.525 4.645 4.120 0.000 0.000 0.303 13 V C -1.125 175.060 176.094 0.151 0.000 1.042 13 V CA -0.591 61.817 62.300 0.181 0.000 0.872 13 V CB 1.604 33.499 31.823 0.120 0.000 0.998 13 V HN 0.607 nan 8.190 nan 0.000 0.423 14 R N 4.268 124.788 120.500 0.034 0.000 2.750 14 R HA 0.891 5.231 4.340 0.000 0.000 0.281 14 R C -0.813 175.292 176.300 -0.325 0.000 0.972 14 R CA -0.438 55.511 56.100 -0.252 0.000 0.912 14 R CB 2.062 32.032 30.300 -0.550 0.000 1.187 14 R HN 0.887 nan 8.270 nan 0.000 0.464 15 A N 2.086 124.630 122.820 -0.460 0.000 2.393 15 A HA 0.826 5.146 4.320 0.000 0.000 0.306 15 A C -1.371 176.042 177.584 -0.285 0.000 1.050 15 A CA -0.673 51.252 52.037 -0.185 0.000 0.724 15 A CB 1.558 20.568 19.000 0.016 0.000 1.248 15 A HN 0.555 nan 8.150 nan 0.000 0.424 16 W N 0.753 122.142 121.300 0.149 0.000 3.017 16 W HA 0.686 5.346 4.660 0.000 0.000 0.341 16 W C -1.013 175.626 176.519 0.200 0.000 1.180 16 W CA -0.502 56.911 57.345 0.112 0.000 1.097 16 W CB 2.066 31.531 29.460 0.009 0.000 1.468 16 W HN 0.807 nan 8.180 nan 0.000 0.584 17 F N 0.796 120.912 119.950 0.277 0.000 2.645 17 F HA 0.811 5.339 4.527 0.000 0.000 0.310 17 F C -1.199 174.654 175.800 0.089 0.000 1.102 17 F CA -1.536 56.555 58.000 0.152 0.000 0.952 17 F CB 0.987 40.052 39.000 0.109 0.000 1.326 17 F HN 0.232 nan 8.300 nan 0.000 0.456 18 I N -0.151 120.548 120.570 0.214 0.000 2.994 18 I HA 0.981 5.151 4.170 0.000 0.000 0.306 18 I C 0.160 176.417 176.117 0.233 0.000 1.195 18 I CA -0.827 60.513 61.300 0.067 0.000 1.001 18 I CB 1.765 39.776 38.000 0.020 0.000 1.244 18 I HN 1.451 nan 8.210 nan 0.000 0.437 19 G N 2.081 110.981 108.800 0.166 0.000 2.697 19 G HA2 0.364 4.325 3.960 0.000 0.000 0.240 19 G HA3 0.364 4.325 3.960 0.000 0.000 0.240 19 G C 0.305 175.325 174.900 0.200 0.000 1.346 19 G CA 0.075 45.267 45.100 0.153 0.000 0.887 19 G HN 2.867 nan 8.290 nan 0.000 0.569 20 G N -2.687 106.178 108.800 0.108 0.000 2.795 20 G HA2 0.386 4.346 3.960 0.000 0.000 0.664 20 G HA3 0.386 4.346 3.960 0.000 0.000 0.664 20 G C 1.222 176.147 174.900 0.042 0.000 1.381 20 G CA 1.221 46.354 45.100 0.055 0.000 0.853 20 G HN 2.491 nan 8.290 nan 0.000 0.545 21 A N -0.950 121.869 122.820 -0.003 0.000 2.070 21 A HA 0.242 4.562 4.320 0.000 0.000 0.220 21 A C 2.340 179.933 177.584 0.016 0.000 1.159 21 A CA 3.014 55.050 52.037 -0.002 0.000 0.656 21 A CB -0.583 18.403 19.000 -0.025 0.000 0.800 21 A HN 2.372 nan 8.150 nan 0.000 0.453 22 T N -4.500 110.070 114.554 0.026 0.000 3.134 22 T HA 0.696 5.047 4.350 0.000 0.000 0.260 22 T C 0.408 175.230 174.700 0.203 0.000 1.027 22 T CA 0.501 62.650 62.100 0.080 0.000 0.913 22 T CB 0.133 69.019 68.868 0.030 0.000 1.046 22 T HN 0.659 nan 8.240 nan 0.000 0.553 23 A N 0.937 123.878 122.820 0.201 0.000 3.434 23 A HA 0.735 5.055 4.320 0.000 0.000 0.247 23 A C -1.077 176.560 177.584 0.088 0.000 1.075 23 A CA -0.847 51.288 52.037 0.163 0.000 0.737 23 A CB 0.550 19.701 19.000 0.251 0.000 1.412 23 A HN 0.327 nan 8.150 nan 0.000 0.691 24 E N 1.418 121.657 120.200 0.064 0.000 2.105 24 E HA 0.235 4.586 4.350 0.000 0.000 0.285 24 E C -0.641 175.993 176.600 0.055 0.000 1.055 24 E CA -0.547 55.886 56.400 0.055 0.000 0.843 24 E CB 0.396 30.127 29.700 0.051 0.000 1.067 24 E HN 0.289 nan 8.360 nan 0.000 0.398 25 K N 2.475 122.902 120.400 0.044 0.000 2.448 25 K HA 0.080 4.401 4.320 0.000 0.000 0.278 25 K C 0.756 177.376 176.600 0.032 0.000 1.009 25 K CA 0.905 57.212 56.287 0.033 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 1.278 110.095 108.800 0.028 0.000 2.132 26 G HA2 -0.312 3.648 3.960 0.000 0.000 0.234 26 G HA3 -0.312 3.648 3.960 0.000 0.000 0.234 26 G C 0.864 175.790 174.900 0.043 0.000 0.989 26 G CA 0.399 45.516 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 0.050 0.000 2.121 27 A HA 0.480 4.800 4.320 0.000 0.000 0.218 27 A C 2.902 180.524 177.584 0.063 0.000 1.154 27 A CA 2.040 54.111 52.037 0.058 0.000 0.679 27 A CB -0.588 18.450 19.000 0.064 0.000 0.795 27 A HN 2.652 nan 8.150 nan 0.000 0.458 28 G N -1.342 107.493 108.800 0.058 0.000 2.561 28 G HA2 0.106 4.066 3.960 0.000 0.000 0.289 28 G HA3 0.106 4.066 3.960 0.000 0.000 0.289 28 G C 1.515 176.463 174.900 0.080 0.000 1.169 28 G CA 1.149 46.289 45.100 0.067 0.000 0.980 28 G HN 2.332 nan 8.290 nan 0.000 0.550 29 G N -1.392 107.474 108.800 0.111 0.000 2.556 29 G HA2 0.137 4.097 3.960 0.000 0.000 0.283 29 G HA3 0.137 4.097 3.960 0.000 0.000 0.283 29 G C 1.986 176.956 174.900 0.116 0.000 1.177 29 G CA 2.206 47.377 45.100 0.117 0.000 0.978 29 G HN 2.432 nan 8.290 nan 0.000 0.554 30 G N 0.035 108.800 108.800 -0.058 0.000 2.422 30 G HA2 0.118 4.078 3.960 0.000 0.000 0.218 30 G HA3 0.118 4.078 3.960 0.000 0.000 0.218 30 G C 0.728 175.555 174.900 -0.122 0.000 1.140 30 G CA 1.484 46.437 45.100 -0.246 0.000 0.775 30 G HN 0.859 nan 8.290 nan 0.000 0.545 31 D N -0.270 120.128 120.400 -0.003 0.000 2.422 31 D HA 0.180 4.821 4.640 0.000 0.000 0.227 31 D C 0.905 177.231 176.300 0.043 0.000 1.190 31 D CA -0.797 53.246 54.000 0.072 0.000 0.905 31 D CB 0.149 41.015 40.800 0.111 0.000 1.034 31 D HN 0.300 nan 8.370 nan 0.000 0.507 32 Y N 1.725 122.101 120.300 0.127 0.000 2.228 32 Y HA -0.224 4.326 4.550 0.000 0.000 0.285 32 Y C 1.738 177.457 175.900 -0.302 0.000 1.178 32 Y CA 1.457 59.488 58.100 -0.114 0.000 1.202 32 Y CB -0.499 37.824 38.460 -0.229 0.000 0.974 32 Y HN 0.631 nan 8.280 nan 0.000 0.527 33 H N -2.001 117.169 119.070 0.167 0.000 2.539 33 H HA 0.062 4.618 4.556 0.000 0.000 0.269 33 H C 0.231 175.500 175.328 -0.099 0.000 0.980 33 H CA 0.214 56.231 56.048 -0.051 0.000 1.152 33 H CB 0.119 29.848 29.762 -0.056 0.000 1.407 33 H HN 0.055 nan 8.280 nan 0.000 0.564 34 D N 1.805 122.227 120.400 0.037 0.000 2.619 34 D HA 0.027 4.667 4.640 0.000 0.000 0.224 34 D C -0.229 176.056 176.300 -0.025 0.000 1.133 34 D CA -0.158 53.849 54.000 0.013 0.000 1.017 34 D CB -0.059 40.768 40.800 0.045 0.000 1.077 34 D HN 0.213 nan 8.370 nan 0.000 0.503 35 Q N 0.037 119.786 119.800 -0.086 0.000 2.385 35 Q HA 0.613 4.953 4.340 0.000 0.000 0.262 35 Q C 0.725 176.709 176.000 -0.027 0.000 1.050 35 Q CA -1.015 54.731 55.803 -0.094 0.000 0.903 35 Q CB 0.937 29.472 28.738 -0.339 0.000 1.325 35 Q HN 0.320 nan 8.270 nan 0.000 0.485 36 G N -0.802 108.022 108.800 0.038 0.000 2.531 36 G HA2 0.508 4.468 3.960 0.000 0.000 0.253 36 G HA3 0.508 4.468 3.960 0.000 0.000 0.253 36 G C -0.076 174.857 174.900 0.055 0.000 1.439 36 G CA -0.063 45.066 45.100 0.049 0.000 1.056 36 G HN 0.487 nan 8.290 nan 0.000 0.555 37 G N -1.913 106.920 108.800 0.056 0.000 2.547 37 G HA2 0.365 4.326 3.960 0.000 0.000 0.291 37 G HA3 0.365 4.326 3.960 0.000 0.000 0.291 37 G C 0.261 175.207 174.900 0.077 0.000 1.211 37 G CA -0.008 45.124 45.100 0.053 0.000 0.950 37 G HN 0.696 nan 8.290 nan 0.000 0.504 38 N N -0.522 118.219 118.700 0.067 0.000 2.725 38 N HA -0.171 4.569 4.740 0.000 0.000 0.249 38 N C -0.256 175.308 175.510 0.089 0.000 1.103 38 N CA 0.983 54.074 53.050 0.069 0.000 0.707 38 N CB -1.244 37.273 38.487 0.050 0.000 1.043 38 N HN 0.687 nan 8.380 nan 0.000 0.553 39 H N 0.494 119.570 119.070 0.010 0.000 2.467 39 H HA 0.082 4.638 4.556 0.000 0.000 0.326 39 H C 1.481 176.787 175.328 -0.037 0.000 1.094 39 H CA -0.447 55.594 56.048 -0.011 0.000 1.253 39 H CB 0.426 30.129 29.762 -0.099 0.000 1.439 39 H HN 0.350 nan 8.280 nan 0.000 0.479 40 W N 5.457 126.828 121.300 0.119 0.000 2.350 40 W HA -0.145 4.515 4.660 0.000 0.000 0.289 40 W C 0.974 177.633 176.519 0.233 0.000 1.215 40 W CA 0.449 57.886 57.345 0.154 0.000 1.236 40 W CB -0.856 28.655 29.460 0.085 0.000 1.130 40 W HN 0.548 nan 8.180 nan 0.000 0.541 41 I N 1.560 121.480 120.570 -1.083 0.000 3.083 41 I HA -0.201 3.969 4.170 0.000 0.000 0.273 41 I C 0.907 176.708 176.117 -0.526 0.000 1.297 41 I CA 1.818 62.333 61.300 -1.308 0.000 1.452 41 I CB -0.402 36.806 38.000 -1.321 0.000 1.078 41 I HN -0.124 nan 8.210 nan 0.000 0.484 42 D N -0.461 119.780 120.400 -0.264 0.000 2.540 42 D HA 0.013 4.653 4.640 0.000 0.000 0.229 42 D C -0.111 176.162 176.300 -0.044 0.000 1.250 42 D CA -0.169 53.728 54.000 -0.172 0.000 0.817 42 D CB 0.156 40.865 40.800 -0.152 0.000 1.060 42 D HN 0.049 nan 8.370 nan 0.000 0.508 43 D N 0.007 120.436 120.400 0.049 0.000 2.483 43 D HA 0.089 4.729 4.640 0.000 0.000 0.220 43 D C -0.347 176.104 176.300 0.252 0.000 1.173 43 D CA -0.088 53.999 54.000 0.145 0.000 0.964 43 D CB -0.671 40.243 40.800 0.192 0.000 1.046 43 D HN 0.265 nan 8.370 nan 0.000 0.517 44 H N 2.453 121.546 119.070 0.039 0.000 2.604 44 H HA -0.180 4.376 4.556 0.000 0.000 0.321 44 H C -0.426 174.937 175.328 0.058 0.000 1.132 44 H CA -0.043 56.009 56.048 0.007 0.000 1.129 44 H CB -0.855 28.850 29.762 -0.095 0.000 1.526 44 H HN 0.315 nan 8.280 nan 0.000 0.415 45 I N 1.182 121.779 120.570 0.044 0.000 2.441 45 I HA 0.257 4.427 4.170 0.000 0.000 0.287 45 I C 1.346 177.441 176.117 -0.037 0.000 1.049 45 I CA 0.313 61.581 61.300 -0.054 0.000 1.381 45 I CB 0.658 38.574 38.000 -0.140 0.000 1.409 45 I HN 0.494 nan 8.210 nan 0.000 0.523 46 A N 5.856 128.676 122.820 -0.001 0.000 2.488 46 A HA 0.507 4.827 4.320 0.000 0.000 0.249 46 A C 0.573 178.264 177.584 0.179 0.000 1.083 46 A CA 0.118 52.206 52.037 0.084 0.000 0.768 46 A CB -0.016 19.055 19.000 0.117 0.000 1.017 46 A HN 0.903 nan 8.150 nan 0.000 0.496 47 T N -0.652 114.015 114.554 0.188 0.000 2.754 47 T HA 0.614 4.965 4.350 0.000 0.000 0.296 47 T C -2.700 172.065 174.700 0.108 0.000 1.205 47 T CA -1.155 61.114 62.100 0.283 0.000 1.009 47 T CB 1.265 70.339 68.868 0.343 0.000 1.368 47 T HN 0.118 nan 8.240 nan 0.000 0.509 48 P HA 0.115 nan 4.420 nan 0.000 0.228 48 P C 1.145 178.363 177.300 -0.136 0.000 1.151 48 P CA 0.746 63.793 63.100 -0.088 0.000 0.770 48 P CB 0.042 31.649 31.700 -0.155 0.000 0.786 49 M N -1.878 117.623 119.600 -0.165 0.000 2.414 49 M HA 0.091 4.571 4.480 0.000 0.000 0.251 49 M C 1.583 177.905 176.300 0.035 0.000 1.116 49 M CA 0.759 56.004 55.300 -0.092 0.000 1.056 49 M CB -0.922 31.440 32.600 -0.397 0.000 1.388 49 M HN -0.038 nan 8.290 nan 0.000 0.487 50 S N 1.153 116.852 115.700 -0.001 0.000 2.547 50 S HA -0.126 4.344 4.470 0.000 0.000 0.235 50 S C 1.563 176.025 174.600 -0.230 0.000 0.980 50 S CA 0.707 58.906 58.200 -0.002 0.000 0.941 50 S CB -0.672 62.558 63.200 0.050 0.000 0.763 50 S HN 0.642 nan 8.310 nan 0.000 0.532 51 K N -0.415 119.652 120.400 -0.556 0.000 2.432 51 K HA 0.015 4.335 4.320 0.000 0.000 0.196 51 K C -0.560 175.677 176.600 -0.606 0.000 1.038 51 K CA 0.232 55.866 56.287 -1.088 0.000 0.986 51 K CB -0.314 31.625 32.500 -0.935 0.000 0.782 51 K HN 0.400 nan 8.250 nan 0.000 0.485 52 Y N 1.976 122.188 120.300 -0.146 0.000 2.326 52 Y HA 0.243 4.793 4.550 0.000 0.000 0.337 52 Y C 1.496 177.368 175.900 -0.045 0.000 1.023 52 Y CA -1.355 56.726 58.100 -0.032 0.000 1.143 52 Y CB 1.411 39.953 38.460 0.137 0.000 1.183 52 Y HN -0.076 nan 8.280 nan 0.000 0.485 53 R N 1.191 121.746 120.500 0.092 0.000 2.113 53 R HA -0.217 4.124 4.340 0.000 0.000 0.244 53 R C 0.665 176.927 176.300 -0.064 0.000 1.142 53 R CA 2.317 58.431 56.100 0.023 0.000 0.953 53 R CB 0.045 30.358 30.300 0.022 0.000 0.860 53 R HN 0.760 nan 8.270 nan 0.000 0.438 54 D N -0.992 119.284 120.400 -0.207 0.000 2.348 54 D HA -0.127 4.513 4.640 0.000 0.000 0.216 54 D C 0.279 176.194 176.300 -0.642 0.000 0.970 54 D CA 1.060 54.768 54.000 -0.486 0.000 0.889 54 D CB 0.133 40.476 40.800 -0.761 0.000 0.912 54 D HN 0.411 nan 8.370 nan 0.000 0.524 55 Y N -0.274 120.078 120.300 0.086 0.000 2.682 55 Y HA 0.222 4.772 4.550 0.000 0.000 0.251 55 Y C 1.739 177.682 175.900 0.073 0.000 1.172 55 Y CA -0.710 57.461 58.100 0.118 0.000 1.186 55 Y CB 0.176 38.751 38.460 0.192 0.000 1.216 55 Y HN -0.102 nan 8.280 nan 0.000 0.540 56 E N 0.559 120.795 120.200 0.059 0.000 2.086 56 E HA -0.208 4.142 4.350 0.000 0.000 0.190 56 E C 1.934 178.371 176.600 -0.272 0.000 0.975 56 E CA 1.011 57.356 56.400 -0.092 0.000 0.813 56 E CB 0.329 29.977 29.700 -0.086 0.000 0.768 56 E HN 0.316 nan 8.360 nan 0.000 0.457 57 Q N 0.779 120.493 119.800 -0.143 0.000 2.123 57 Q HA 0.019 4.359 4.340 0.000 0.000 0.199 57 Q C 0.145 176.114 176.000 -0.052 0.000 0.966 57 Q CA 0.909 56.656 55.803 -0.093 0.000 0.845 57 Q CB 0.247 28.997 28.738 0.020 0.000 0.907 57 Q HN 0.086 nan 8.270 nan 0.000 0.439 58 S N -0.807 114.878 115.700 -0.026 0.000 2.561 58 S HA 0.432 4.903 4.470 0.000 0.000 0.303 58 S C 0.094 174.636 174.600 -0.097 0.000 1.110 58 S CA -0.780 57.387 58.200 -0.056 0.000 1.034 58 S CB 0.919 64.090 63.200 -0.047 0.000 1.010 58 S HN 0.365 nan 8.310 nan 0.000 0.482 59 R N 2.550 122.894 120.500 -0.259 0.000 2.148 59 R HA -0.021 4.320 4.340 0.000 0.000 0.223 59 R C 1.921 177.657 176.300 -0.940 0.000 1.088 59 R CA 1.125 56.831 56.100 -0.658 0.000 0.985 59 R CB -0.118 29.785 30.300 -0.663 0.000 0.880 59 R HN 0.723 nan 8.270 nan 0.000 0.451 60 Q N 0.314 119.824 119.800 -0.482 0.000 2.170 60 Q HA -0.145 4.196 4.340 0.000 0.000 0.203 60 Q C 2.222 178.064 176.000 -0.263 0.000 0.976 60 Q CA 1.935 57.525 55.803 -0.355 0.000 0.858 60 Q CB -0.054 28.568 28.738 -0.193 0.000 0.907 60 Q HN 0.354 nan 8.270 nan 0.000 0.433 61 S N 0.797 116.412 115.700 -0.141 0.000 2.400 61 S HA -0.170 4.301 4.470 0.000 0.000 0.232 61 S C 1.612 176.321 174.600 0.182 0.000 1.025 61 S CA 1.217 59.457 58.200 0.068 0.000 0.993 61 S CB -0.546 62.754 63.200 0.166 0.000 0.808 61 S HN 0.563 nan 8.310 nan 0.000 0.478 62 F N 0.729 120.707 119.950 0.047 0.000 2.765 62 F HA 0.626 5.153 4.527 0.000 0.000 0.302 62 F C 1.274 176.978 175.800 -0.161 0.000 1.111 62 F CA -0.608 57.255 58.000 -0.229 0.000 1.359 62 F CB -0.613 38.148 39.000 -0.398 0.000 1.097 62 F HN 0.324 nan 8.300 nan 0.000 0.577 63 G N 1.675 110.326 108.800 -0.247 0.000 2.167 63 G HA2 -0.273 3.687 3.960 0.000 0.000 0.194 63 G HA3 -0.273 3.687 3.960 0.000 0.000 0.194 63 G C 0.652 175.437 174.900 -0.192 0.000 1.027 63 G CA 0.139 45.151 45.100 -0.147 0.000 0.717 63 G HN 0.577 nan 8.290 nan 0.000 0.501 64 I N 0.481 120.741 120.570 -0.516 0.000 3.176 64 I HA -0.042 4.128 4.170 0.000 0.000 0.275 64 I C 1.671 177.711 176.117 -0.127 0.000 1.298 64 I CA 1.536 62.636 61.300 -0.333 0.000 1.445 64 I CB 0.060 37.664 38.000 -0.659 0.000 1.075 64 I HN 0.398 nan 8.210 nan 0.000 0.482 65 N N -0.024 118.601 118.700 -0.124 0.000 2.204 65 N HA -0.042 4.698 4.740 0.000 0.000 0.219 65 N C 1.228 176.727 175.510 -0.018 0.000 1.151 65 N CA 0.640 53.668 53.050 -0.037 0.000 0.867 65 N CB -0.505 37.949 38.487 -0.055 0.000 1.043 65 N HN 0.278 nan 8.380 nan 0.000 0.516 66 V N -1.660 118.237 119.914 -0.028 0.000 2.667 66 V HA 0.008 4.128 4.120 0.000 0.000 0.252 66 V C 1.909 177.987 176.094 -0.027 0.000 1.065 66 V CA 0.869 63.154 62.300 -0.026 0.000 1.083 66 V CB -0.732 31.073 31.823 -0.032 0.000 0.692 66 V HN 0.151 nan 8.190 nan 0.000 0.468 67 L N 0.992 122.207 121.223 -0.013 0.000 2.068 67 L HA 0.430 4.770 4.340 0.000 0.000 0.204 67 L C 1.760 178.631 176.870 0.002 0.000 1.076 67 L CA 1.074 55.901 54.840 -0.022 0.000 0.753 67 L CB -1.265 40.787 42.059 -0.011 0.000 0.910 67 L HN 0.667 nan 8.230 nan 0.000 0.439 68 G N -0.070 108.759 108.800 0.048 0.000 2.642 68 G HA2 -0.242 3.718 3.960 0.000 0.000 0.231 68 G HA3 -0.242 3.718 3.960 0.000 0.000 0.231 68 G C -0.232 174.732 174.900 0.106 0.000 1.338 68 G CA -0.319 44.836 45.100 0.091 0.000 0.883 68 G HN 0.123 nan 8.290 nan 0.000 0.570 69 T N 0.770 115.410 114.554 0.143 0.000 2.799 69 T HA 0.526 4.877 4.350 0.000 0.000 0.286 69 T C 0.107 174.919 174.700 0.187 0.000 0.973 69 T CA 0.031 62.207 62.100 0.127 0.000 1.035 69 T CB 1.538 70.462 68.868 0.093 0.000 0.932 69 T HN 1.065 nan 8.240 nan 0.000 0.469 70 L N 4.476 125.787 121.223 0.146 0.000 2.309 70 L HA 0.721 5.062 4.340 0.000 0.000 0.282 70 L C -1.311 175.667 176.870 0.179 0.000 1.036 70 L CA -0.417 54.535 54.840 0.186 0.000 0.806 70 L CB 0.602 42.745 42.059 0.139 0.000 1.220 70 L HN 0.543 nan 8.230 nan 0.000 0.429 71 I N 5.421 126.151 120.570 0.266 0.000 2.436 71 I HA 0.492 4.663 4.170 0.000 0.000 0.289 71 I C -0.849 175.496 176.117 0.380 0.000 1.010 71 I CA -0.392 61.096 61.300 0.313 0.000 1.098 71 I CB 2.059 40.261 38.000 0.337 0.000 1.266 71 I HN 0.277 nan 8.210 nan 0.000 0.434 72 V N 5.607 125.721 119.914 0.334 0.000 2.448 72 V HA 0.489 4.609 4.120 0.000 0.000 0.295 72 V C -0.351 175.978 176.094 0.392 0.000 1.025 72 V CA -0.626 61.854 62.300 0.300 0.000 0.859 72 V CB 1.847 33.780 31.823 0.183 0.000 0.988 72 V HN 0.733 nan 8.190 nan 0.000 0.431 73 E N 3.488 123.938 120.200 0.417 0.000 2.234 73 E HA 0.660 5.010 4.350 0.000 0.000 0.266 73 E C -1.821 174.962 176.600 0.306 0.000 0.877 73 E CA -0.493 56.169 56.400 0.438 0.000 0.758 73 E CB 2.300 32.344 29.700 0.574 0.000 1.170 73 E HN 0.462 nan 8.360 nan 0.000 0.415 74 V N 4.017 124.092 119.914 0.268 0.000 2.459 74 V HA 0.339 4.459 4.120 0.000 0.000 0.295 74 V C -0.270 175.944 176.094 0.199 0.000 1.029 74 V CA -0.643 61.779 62.300 0.204 0.000 0.874 74 V CB 1.579 33.498 31.823 0.160 0.000 0.985 74 V HN 0.706 nan 8.190 nan 0.000 0.438 75 E N 3.007 123.319 120.200 0.187 0.000 2.176 75 E HA 0.710 5.060 4.350 0.000 0.000 0.267 75 E C -0.365 176.295 176.600 0.100 0.000 0.893 75 E CA -0.567 55.933 56.400 0.168 0.000 0.761 75 E CB 1.863 31.698 29.700 0.226 0.000 1.133 75 E HN 0.853 nan 8.360 nan 0.000 0.409 76 A N 3.559 126.429 122.820 0.083 0.000 2.272 76 A HA 0.179 4.499 4.320 0.000 0.000 0.275 76 A C 0.899 178.494 177.584 0.019 0.000 1.096 76 A CA -0.375 51.688 52.037 0.043 0.000 0.822 76 A CB 0.523 19.557 19.000 0.056 0.000 1.088 76 A HN 0.827 nan 8.150 nan 0.000 0.495 77 E N 0.903 121.099 120.200 -0.006 0.000 2.267 77 E HA -0.171 4.180 4.350 0.000 0.000 0.197 77 E C 0.747 177.354 176.600 0.011 0.000 0.998 77 E CA 1.348 57.739 56.400 -0.015 0.000 0.830 77 E CB -0.138 29.549 29.700 -0.020 0.000 0.751 77 E HN 0.757 nan 8.360 nan 0.000 0.491 78 N N 0.033 118.748 118.700 0.025 0.000 2.313 78 N HA -0.023 4.717 4.740 0.000 0.000 0.207 78 N C 0.058 175.594 175.510 0.042 0.000 1.141 78 N CA 0.037 53.105 53.050 0.031 0.000 0.830 78 N CB 0.343 38.848 38.487 0.031 0.000 1.008 78 N HN -0.162 nan 8.380 nan 0.000 0.481 79 R N -1.586 118.946 120.500 0.053 0.000 3.922 79 R HA -0.185 4.155 4.340 0.000 0.000 0.447 79 R C -0.422 175.926 176.300 0.079 0.000 1.035 79 R CA 1.156 57.298 56.100 0.070 0.000 1.289 79 R CB -2.348 27.988 30.300 0.060 0.000 1.906 79 R HN 0.543 nan 8.270 nan 0.000 0.540 80 Q N 0.608 120.453 119.800 0.074 0.000 2.373 80 Q HA 0.383 4.723 4.340 0.000 0.000 0.255 80 Q C 0.463 176.531 176.000 0.112 0.000 0.980 80 Q CA 0.937 56.791 55.803 0.085 0.000 0.882 80 Q CB 1.098 29.881 28.738 0.074 0.000 1.249 80 Q HN 0.362 nan 8.270 nan 0.000 0.438 81 T N -2.030 112.605 114.554 0.135 0.000 2.916 81 T HA 0.833 5.183 4.350 0.000 0.000 0.292 81 T C -0.273 174.560 174.700 0.222 0.000 1.064 81 T CA -0.765 61.442 62.100 0.178 0.000 1.011 81 T CB 2.022 71.002 68.868 0.187 0.000 1.152 81 T HN 0.642 nan 8.240 nan 0.000 0.510 82 G N 0.444 109.407 108.800 0.271 0.000 2.659 82 G HA2 0.764 4.724 3.960 0.000 0.000 0.296 82 G HA3 0.764 4.724 3.960 0.000 0.000 0.296 82 G C -1.504 173.649 174.900 0.421 0.000 1.369 82 G CA -1.094 44.194 45.100 0.314 0.000 0.937 82 G HN 1.147 nan 8.290 nan 0.000 0.485 83 F N -0.654 119.430 119.950 0.225 0.000 2.779 83 F HA 0.921 5.449 4.527 0.000 0.000 0.316 83 F C -0.575 175.350 175.800 0.208 0.000 1.164 83 F CA -0.975 57.148 58.000 0.205 0.000 0.924 83 F CB 1.397 40.507 39.000 0.182 0.000 1.348 83 F HN 1.147 nan 8.300 nan 0.000 0.467 84 A N 0.756 123.566 122.820 -0.017 0.000 2.599 84 A HA 0.816 5.137 4.320 0.000 0.000 0.290 84 A C -1.597 175.947 177.584 -0.066 0.000 1.101 84 A CA -0.242 51.615 52.037 -0.300 0.000 0.674 84 A CB 1.285 20.007 19.000 -0.465 0.000 1.277 84 A HN 2.182 nan 8.150 nan 0.000 0.419 85 V N -2.031 117.719 119.914 -0.273 0.000 3.040 85 V HA 1.017 5.137 4.120 0.000 0.000 0.312 85 V C -0.267 175.635 176.094 -0.321 0.000 1.115 85 V CA 0.160 62.352 62.300 -0.179 0.000 0.998 85 V CB 1.296 33.018 31.823 -0.168 0.000 1.042 85 V HN 1.940 nan 8.190 nan 0.000 0.433 86 S N 0.779 116.394 115.700 -0.142 0.000 2.755 86 S HA 0.657 5.127 4.470 0.000 0.000 0.286 86 S C -0.778 173.879 174.600 0.095 0.000 1.207 86 S CA -0.024 58.169 58.200 -0.010 0.000 0.892 86 S CB 1.829 65.080 63.200 0.086 0.000 1.240 86 S HN 1.118 nan 8.310 nan 0.000 0.525 87 T N 1.772 116.469 114.554 0.238 0.000 2.770 87 T HA 0.750 5.101 4.350 0.000 0.000 0.297 87 T C 0.392 175.127 174.700 0.059 0.000 0.997 87 T CA 0.308 62.500 62.100 0.153 0.000 0.949 87 T CB 0.951 69.934 68.868 0.191 0.000 0.941 87 T HN 1.028 nan 8.240 nan 0.000 0.457 88 A N 2.400 125.252 122.820 0.053 0.000 2.031 88 A HA 0.599 4.919 4.320 0.000 0.000 0.159 88 A C 1.259 178.849 177.584 0.011 0.000 2.021 88 A CA 0.638 52.690 52.037 0.025 0.000 1.557 88 A CB -0.744 18.284 19.000 0.048 0.000 1.617 88 A HN 1.530 nan 8.150 nan 0.000 0.297 89 G N 0.474 109.304 108.800 0.050 0.000 2.596 89 G HA2 -0.420 3.540 3.960 0.000 0.000 0.295 89 G HA3 -0.420 3.540 3.960 0.000 0.000 0.295 89 G C 0.842 175.671 174.900 -0.118 0.000 1.240 89 G CA 1.467 46.566 45.100 -0.002 0.000 0.985 89 G HN 0.989 nan 8.290 nan 0.000 0.555 90 E N -0.323 119.531 120.200 -0.577 0.000 2.070 90 E HA -0.134 4.216 4.350 0.000 0.000 0.197 90 E C 2.840 179.452 176.600 0.020 0.000 1.004 90 E CA 1.892 58.011 56.400 -0.469 0.000 0.805 90 E CB -0.193 29.072 29.700 -0.726 0.000 0.744 90 E HN 0.560 nan 8.360 nan 0.000 0.451 91 M N -0.374 119.210 119.600 -0.027 0.000 2.159 91 M HA -0.081 4.399 4.480 0.000 0.000 0.263 91 M C 2.330 178.695 176.300 0.108 0.000 1.063 91 M CA 1.422 56.745 55.300 0.038 0.000 1.110 91 M CB -0.228 32.346 32.600 -0.043 0.000 1.374 91 M HN 0.270 nan 8.290 nan 0.000 0.411 92 G N -0.467 108.386 108.800 0.087 0.000 2.422 92 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 92 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 92 G C 1.472 176.463 174.900 0.151 0.000 1.146 92 G CA 0.964 46.133 45.100 0.114 0.000 0.769 92 G HN 0.470 nan 8.290 nan 0.000 0.547 93 C N -0.299 119.124 119.300 0.205 0.000 2.425 93 C HA 0.038 4.498 4.460 0.000 0.000 0.277 93 C C 2.392 177.479 174.990 0.161 0.000 1.280 93 C CA 0.596 59.764 59.018 0.249 0.000 1.744 93 C CB -1.222 26.764 27.740 0.409 0.000 1.989 93 C HN 0.491 nan 8.230 nan 0.000 0.491 94 F N 1.773 121.660 119.950 -0.106 0.000 2.069 94 F HA -0.142 4.386 4.527 0.000 0.000 0.298 94 F C 2.199 177.843 175.800 -0.260 0.000 1.113 94 F CA 1.733 59.376 58.000 -0.595 0.000 1.214 94 F CB -0.274 38.388 39.000 -0.563 0.000 0.978 94 F HN 0.042 nan 8.300 nan 0.000 0.474 95 I N 0.112 120.821 120.570 0.232 0.000 2.163 95 I HA -0.261 3.910 4.170 0.000 0.000 0.243 95 I C 2.464 178.617 176.117 0.060 0.000 1.085 95 I CA 1.251 62.687 61.300 0.225 0.000 1.347 95 I CB -1.621 36.524 38.000 0.241 0.000 1.044 95 I HN 0.092 nan 8.210 nan 0.000 0.408 96 V N 0.827 120.751 119.914 0.017 0.000 2.270 96 V HA -0.193 3.928 4.120 0.000 0.000 0.245 96 V C 2.464 178.467 176.094 -0.152 0.000 1.043 96 V CA 1.595 63.876 62.300 -0.031 0.000 1.014 96 V CB -0.583 31.247 31.823 0.011 0.000 0.645 96 V HN 0.395 nan 8.190 nan 0.000 0.447 97 E N -0.064 120.025 120.200 -0.185 0.000 2.216 97 E HA -0.101 4.250 4.350 0.000 0.000 0.192 97 E C 1.788 178.141 176.600 -0.412 0.000 0.988 97 E CA 0.643 56.876 56.400 -0.279 0.000 0.834 97 E CB -0.020 29.648 29.700 -0.054 0.000 0.772 97 E HN 0.458 nan 8.360 nan 0.000 0.479 98 K N -0.779 119.334 120.400 -0.479 0.000 2.355 98 K HA 0.128 4.448 4.320 0.000 0.000 0.198 98 K C 1.139 177.577 176.600 -0.270 0.000 1.039 98 K CA 0.250 56.221 56.287 -0.527 0.000 1.075 98 K CB 0.846 32.684 32.500 -1.104 0.000 0.870 98 K HN 0.320 nan 8.250 nan 0.000 0.540 99 H N -0.787 118.125 119.070 -0.264 0.000 1.985 99 H HA 0.227 4.783 4.556 0.000 0.000 0.159 99 H C 1.580 176.852 175.328 -0.095 0.000 1.010 99 H CA -0.051 55.936 56.048 -0.102 0.000 1.075 99 H CB 0.416 30.231 29.762 0.088 0.000 0.963 99 H HN -0.150 nan 8.280 nan 0.000 0.330 100 L N 2.553 123.754 121.223 -0.036 0.000 2.191 100 L HA -0.179 4.162 4.340 0.000 0.000 0.212 100 L C 2.227 179.051 176.870 -0.075 0.000 1.103 100 L CA 1.155 55.989 54.840 -0.011 0.000 0.769 100 L CB -0.628 41.439 42.059 0.013 0.000 0.908 100 L HN 0.534 nan 8.230 nan 0.000 0.438 101 N N 2.243 120.827 118.700 -0.194 0.000 2.192 101 N HA -0.282 4.458 4.740 0.000 0.000 0.188 101 N C 1.793 177.166 175.510 -0.228 0.000 1.013 101 N CA 1.810 54.721 53.050 -0.232 0.000 0.863 101 N CB -0.554 37.621 38.487 -0.521 0.000 0.990 101 N HN 0.553 nan 8.380 nan 0.000 0.430 102 R N -0.406 119.864 120.500 -0.384 0.000 2.193 102 R HA -0.030 4.310 4.340 0.000 0.000 0.229 102 R C 0.942 176.961 176.300 -0.469 0.000 1.110 102 R CA 1.109 56.931 56.100 -0.463 0.000 0.988 102 R CB -0.561 29.371 30.300 -0.613 0.000 0.871 102 R HN 0.177 nan 8.270 nan 0.000 0.458 103 F N 0.482 120.407 119.950 -0.041 0.000 2.714 103 F HA 0.312 4.839 4.527 0.000 0.000 0.294 103 F C 1.853 177.629 175.800 -0.040 0.000 1.120 103 F CA -0.212 57.763 58.000 -0.041 0.000 1.398 103 F CB 0.022 38.985 39.000 -0.061 0.000 1.120 103 F HN -0.114 nan 8.300 nan 0.000 0.589 104 I N -0.400 120.223 120.570 0.088 0.000 2.364 104 I HA -0.043 4.127 4.170 0.000 0.000 0.241 104 I C 0.604 176.736 176.117 0.025 0.000 1.082 104 I CA 0.415 61.747 61.300 0.054 0.000 1.401 104 I CB -0.327 37.702 38.000 0.048 0.000 1.126 104 I HN -0.118 nan 8.210 nan 0.000 0.429 105 E N 1.254 121.462 120.200 0.013 0.000 2.376 105 E HA 0.229 4.580 4.350 0.000 0.000 0.266 105 E C 0.819 177.414 176.600 -0.008 0.000 1.009 105 E CA 0.718 57.124 56.400 0.009 0.000 0.902 105 E CB 0.480 30.201 29.700 0.035 0.000 0.972 105 E HN 0.503 nan 8.360 nan 0.000 0.439 106 G N 2.604 111.392 108.800 -0.020 0.000 2.234 106 G HA2 -0.223 3.738 3.960 0.000 0.000 0.235 106 G HA3 -0.223 3.738 3.960 0.000 0.000 0.235 106 G C 0.292 175.182 174.900 -0.017 0.000 0.997 106 G CA -0.263 44.825 45.100 -0.021 0.000 0.623 106 G HN 0.344 nan 8.290 nan 0.000 0.514 107 K N 0.289 120.680 120.400 -0.015 0.000 2.120 107 K HA 0.500 4.821 4.320 0.000 0.000 0.245 107 K C 0.783 177.360 176.600 -0.038 0.000 1.024 107 K CA -0.166 56.106 56.287 -0.025 0.000 0.906 107 K CB 1.055 33.539 32.500 -0.025 0.000 1.051 107 K HN 0.389 nan 8.250 nan 0.000 0.491 108 C N 1.122 120.389 119.300 -0.056 0.000 2.604 108 C HA 0.098 4.558 4.460 0.000 0.000 0.396 108 C C 2.314 177.244 174.990 -0.099 0.000 1.282 108 C CA -0.539 58.442 59.018 -0.062 0.000 2.292 108 C CB -0.221 27.477 27.740 -0.070 0.000 2.633 108 C HN 0.609 nan 8.230 nan 0.000 0.620 109 V N 3.077 122.950 119.914 -0.068 0.000 2.867 109 V HA -0.038 4.082 4.120 0.000 0.000 0.260 109 V C 1.838 177.723 176.094 -0.349 0.000 1.099 109 V CA 2.247 64.496 62.300 -0.085 0.000 1.122 109 V CB -1.342 30.529 31.823 0.079 0.000 0.708 109 V HN 1.017 nan 8.190 nan 0.000 0.490 110 S N -0.821 114.613 115.700 -0.445 0.000 2.548 110 S HA 0.041 4.511 4.470 0.000 0.000 0.215 110 S C 0.872 175.117 174.600 -0.591 0.000 0.976 110 S CA 0.304 57.979 58.200 -0.875 0.000 0.908 110 S CB -0.412 62.441 63.200 -0.578 0.000 0.781 110 S HN 0.555 nan 8.310 nan 0.000 0.519 111 D N 1.944 122.128 120.400 -0.360 0.000 2.841 111 D HA 0.278 4.918 4.640 0.000 0.000 0.244 111 D C 1.134 177.278 176.300 -0.261 0.000 1.228 111 D CA -0.021 53.831 54.000 -0.247 0.000 0.872 111 D CB -0.256 40.460 40.800 -0.140 0.000 1.082 111 D HN 0.482 nan 8.370 nan 0.000 0.457 112 I N 0.101 120.420 120.570 -0.418 0.000 2.142 112 I HA -0.280 3.890 4.170 0.000 0.000 0.240 112 I C 2.261 178.261 176.117 -0.195 0.000 1.078 112 I CA 1.062 62.114 61.300 -0.413 0.000 1.343 112 I CB -0.069 37.415 38.000 -0.860 0.000 1.046 112 I HN -0.042 nan 8.210 nan 0.000 0.405 113 K N 0.361 120.668 120.400 -0.156 0.000 2.147 113 K HA -0.192 4.129 4.320 0.000 0.000 0.205 113 K C 2.077 178.687 176.600 0.017 0.000 1.049 113 K CA 1.179 57.458 56.287 -0.013 0.000 0.936 113 K CB -0.260 32.239 32.500 -0.002 0.000 0.722 113 K HN 0.147 nan 8.250 nan 0.000 0.446 114 L N 1.537 122.737 121.223 -0.039 0.000 2.005 114 L HA -0.123 4.218 4.340 0.000 0.000 0.207 114 L C 1.896 178.746 176.870 -0.032 0.000 1.072 114 L CA 1.554 56.374 54.840 -0.033 0.000 0.744 114 L CB -0.295 41.737 42.059 -0.046 0.000 0.895 114 L HN 0.109 nan 8.230 nan 0.000 0.433 115 I N -0.910 119.643 120.570 -0.028 0.000 2.208 115 I HA -0.344 3.826 4.170 0.000 0.000 0.245 115 I C 2.529 178.630 176.117 -0.027 0.000 1.097 115 I CA 1.571 62.863 61.300 -0.013 0.000 1.363 115 I CB -0.522 37.479 38.000 0.002 0.000 1.051 115 I HN 0.454 nan 8.210 nan 0.000 0.413 116 H N 0.857 119.882 119.070 -0.074 0.000 2.319 116 H HA -0.257 4.299 4.556 0.000 0.000 0.299 116 H C 1.885 177.160 175.328 -0.089 0.000 1.092 116 H CA 2.379 58.395 56.048 -0.054 0.000 1.302 116 H CB -0.191 29.571 29.762 -0.001 0.000 1.373 116 H HN 0.301 nan 8.280 nan 0.000 0.497 117 D N -0.667 119.698 120.400 -0.059 0.000 2.144 117 D HA -0.145 4.496 4.640 0.000 0.000 0.199 117 D C 2.067 178.223 176.300 -0.241 0.000 0.984 117 D CA 1.275 55.196 54.000 -0.131 0.000 0.834 117 D CB 0.007 40.776 40.800 -0.052 0.000 0.955 117 D HN 0.551 nan 8.370 nan 0.000 0.465 118 Q N -0.746 118.879 119.800 -0.291 0.000 2.119 118 Q HA -0.092 4.248 4.340 0.000 0.000 0.201 118 Q C 2.313 177.844 176.000 -0.781 0.000 0.972 118 Q CA 0.875 56.356 55.803 -0.537 0.000 0.847 118 Q CB -0.071 28.327 28.738 -0.567 0.000 0.903 118 Q HN 0.448 nan 8.270 nan 0.000 0.433 119 M N 0.254 119.516 119.600 -0.563 0.000 2.117 119 M HA -0.162 4.318 4.480 0.000 0.000 0.262 119 M C 2.140 178.200 176.300 -0.400 0.000 1.065 119 M CA 1.371 56.390 55.300 -0.468 0.000 1.114 119 M CB -0.268 32.169 32.600 -0.273 0.000 1.361 119 M HN 0.226 nan 8.290 nan 0.000 0.408 120 L N -0.562 120.432 121.223 -0.381 0.000 2.027 120 L HA -0.111 4.230 4.340 0.000 0.000 0.206 120 L C 2.718 179.453 176.870 -0.225 0.000 1.074 120 L CA 1.405 56.067 54.840 -0.297 0.000 0.745 120 L CB -1.234 40.653 42.059 -0.287 0.000 0.898 120 L HN 0.392 nan 8.230 nan 0.000 0.433 121 G N -0.594 108.070 108.800 -0.225 0.000 2.408 121 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 121 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 121 G C 1.694 176.542 174.900 -0.087 0.000 1.150 121 G CA 0.732 45.746 45.100 -0.142 0.000 0.776 121 G HN 0.462 nan 8.290 nan 0.000 0.542 122 A N 0.382 123.100 122.820 -0.170 0.000 2.066 122 A HA 0.137 4.457 4.320 0.000 0.000 0.218 122 A C 2.385 180.114 177.584 0.241 0.000 1.157 122 A CA 2.184 54.258 52.037 0.060 0.000 0.670 122 A CB -0.406 18.570 19.000 -0.040 0.000 0.804 122 A HN 0.507 nan 8.150 nan 0.000 0.453 123 T N -4.226 110.283 114.554 -0.075 0.000 3.054 123 T HA 0.202 4.552 4.350 0.000 0.000 0.255 123 T C 1.542 175.961 174.700 -0.468 0.000 1.035 123 T CA 0.563 62.417 62.100 -0.409 0.000 0.941 123 T CB -0.253 68.230 68.868 -0.641 0.000 1.026 123 T HN 0.278 nan 8.240 nan 0.000 0.533 124 M N 1.585 121.092 119.600 -0.154 0.000 2.195 124 M HA -0.134 4.347 4.480 0.000 0.000 0.260 124 M C 1.948 178.230 176.300 -0.029 0.000 1.066 124 M CA 1.900 57.145 55.300 -0.090 0.000 1.089 124 M CB -0.320 32.277 32.600 -0.006 0.000 1.377 124 M HN 0.624 nan 8.290 nan 0.000 0.411 125 Y N -0.662 119.646 120.300 0.013 0.000 2.571 125 Y HA -0.141 4.409 4.550 0.000 0.000 0.294 125 Y C 1.142 177.140 175.900 0.164 0.000 1.141 125 Y CA 0.918 59.071 58.100 0.088 0.000 1.308 125 Y CB -0.992 37.544 38.460 0.128 0.000 1.002 125 Y HN 0.508 nan 8.280 nan 0.000 0.551 126 Y N -1.591 118.428 120.300 -0.468 0.000 2.729 126 Y HA 0.380 4.930 4.550 0.000 0.000 0.266 126 Y C 1.585 177.360 175.900 -0.208 0.000 1.064 126 Y CA -0.256 57.635 58.100 -0.349 0.000 1.251 126 Y CB -0.550 37.595 38.460 -0.525 0.000 1.379 126 Y HN 0.069 nan 8.280 nan 0.000 0.569 127 S N 0.049 115.486 115.700 -0.438 0.000 2.470 127 S HA 0.225 4.696 4.470 0.000 0.000 0.225 127 S C 1.919 176.439 174.600 -0.134 0.000 1.006 127 S CA 0.666 58.673 58.200 -0.322 0.000 0.934 127 S CB -0.738 62.255 63.200 -0.345 0.000 0.778 127 S HN 1.254 nan 8.310 nan 0.000 0.517 128 G N 1.812 110.558 108.800 -0.091 0.000 2.187 128 G HA2 -0.333 3.627 3.960 0.000 0.000 0.261 128 G HA3 -0.333 3.627 3.960 0.000 0.000 0.261 128 G C 0.593 175.472 174.900 -0.036 0.000 1.000 128 G CA 0.948 46.020 45.100 -0.047 0.000 0.718 128 G HN 1.951 nan 8.290 nan 0.000 0.519 129 S N -4.298 111.377 115.700 -0.042 0.000 3.358 129 S HA 0.196 4.666 4.470 0.000 0.000 0.309 129 S C 1.711 176.323 174.600 0.021 0.000 1.247 129 S CA 1.795 59.992 58.200 -0.005 0.000 0.961 129 S CB -1.568 61.645 63.200 0.023 0.000 1.074 129 S HN 2.880 nan 8.310 nan 0.000 0.625 130 G N -1.452 107.347 108.800 -0.003 0.000 2.349 130 G HA2 0.713 4.673 3.960 0.000 0.000 0.294 130 G HA3 0.713 4.673 3.960 0.000 0.000 0.294 130 G C 0.325 175.214 174.900 -0.017 0.000 1.380 130 G CA 0.853 45.966 45.100 0.021 0.000 0.811 130 G HN 2.277 nan 8.290 nan 0.000 0.519 131 G N -1.021 107.768 108.800 -0.019 0.000 2.598 131 G HA2 0.106 4.067 3.960 0.000 0.000 0.244 131 G HA3 0.106 4.067 3.960 0.000 0.000 0.244 131 G C 1.205 176.060 174.900 -0.076 0.000 1.302 131 G CA 0.561 45.612 45.100 -0.081 0.000 0.903 131 G HN 2.170 nan 8.290 nan 0.000 0.575 132 L N 0.216 121.387 121.223 -0.087 0.000 2.040 132 L HA -0.213 4.128 4.340 0.000 0.000 0.228 132 L C 3.128 179.990 176.870 -0.014 0.000 1.092 132 L CA 3.593 58.400 54.840 -0.055 0.000 0.805 132 L CB -1.024 41.010 42.059 -0.042 0.000 0.905 132 L HN 0.974 nan 8.230 nan 0.000 0.443 133 V N -1.044 118.862 119.914 -0.013 0.000 2.343 133 V HA -0.311 3.809 4.120 0.000 0.000 0.247 133 V C 2.468 178.545 176.094 -0.028 0.000 1.051 133 V CA 2.051 64.339 62.300 -0.020 0.000 1.036 133 V CB -0.661 31.097 31.823 -0.108 0.000 0.654 133 V HN 0.593 nan 8.190 nan 0.000 0.451 134 M N 0.894 120.484 119.600 -0.016 0.000 2.229 134 M HA -0.061 4.419 4.480 0.000 0.000 0.264 134 M C 1.770 178.125 176.300 0.092 0.000 1.063 134 M CA 1.497 56.816 55.300 0.031 0.000 1.114 134 M CB -0.894 31.746 32.600 0.067 0.000 1.387 134 M HN 0.320 nan 8.290 nan 0.000 0.420 135 N N -0.729 118.025 118.700 0.090 0.000 2.166 135 N HA -0.107 4.634 4.740 0.000 0.000 0.186 135 N C 1.553 177.135 175.510 0.120 0.000 1.019 135 N CA 1.979 55.121 53.050 0.154 0.000 0.856 135 N CB -0.837 37.690 38.487 0.066 0.000 0.993 135 N HN 0.402 nan 8.380 nan 0.000 0.426 136 T N 1.442 116.041 114.554 0.075 0.000 2.737 136 T HA 0.054 4.404 4.350 0.000 0.000 0.265 136 T C 2.082 176.820 174.700 0.063 0.000 1.038 136 T CA 0.609 62.752 62.100 0.070 0.000 1.144 136 T CB -0.187 68.722 68.868 0.068 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 0.044 0.000 2.226 137 I HA -0.190 3.981 4.170 0.000 0.000 0.245 137 I C 2.683 178.861 176.117 0.102 0.000 1.100 137 I CA 0.991 62.313 61.300 0.037 0.000 1.374 137 I CB -0.386 37.599 38.000 -0.025 0.000 1.057 137 I HN 0.191 nan 8.210 nan 0.000 0.413 138 S N -0.162 115.611 115.700 0.123 0.000 2.370 138 S HA -0.250 4.220 4.470 0.000 0.000 0.226 138 S C 2.172 176.810 174.600 0.063 0.000 1.033 138 S CA 1.493 59.773 58.200 0.133 0.000 1.011 138 S CB -0.679 62.611 63.200 0.150 0.000 0.852 138 S HN 0.581 nan 8.310 nan 0.000 0.457 139 C N 1.411 120.734 119.300 0.039 0.000 2.429 139 C HA -0.028 4.432 4.460 0.000 0.000 0.277 139 C C 2.627 177.631 174.990 0.022 0.000 1.262 139 C CA 0.744 59.748 59.018 -0.023 0.000 1.733 139 C CB -1.308 26.441 27.740 0.016 0.000 2.010 139 C HN 0.412 nan 8.230 nan 0.000 0.483 140 V N 0.654 120.610 119.914 0.070 0.000 2.307 140 V HA -0.194 3.926 4.120 0.000 0.000 0.245 140 V C 2.171 178.335 176.094 0.117 0.000 1.045 140 V CA 2.601 64.956 62.300 0.091 0.000 1.024 140 V CB -0.866 31.007 31.823 0.082 0.000 0.651 140 V HN 0.597 nan 8.190 nan 0.000 0.449 141 D N -0.028 120.465 120.400 0.154 0.000 2.123 141 D HA -0.191 4.450 4.640 0.000 0.000 0.196 141 D C 2.034 178.518 176.300 0.308 0.000 0.992 141 D CA 1.516 55.651 54.000 0.223 0.000 0.833 141 D CB -0.148 40.821 40.800 0.281 0.000 0.954 141 D HN 0.386 nan 8.370 nan 0.000 0.455 142 L N -0.090 121.255 121.223 0.203 0.000 2.093 142 L HA -0.070 4.270 4.340 0.000 0.000 0.208 142 L C 2.611 179.658 176.870 0.296 0.000 1.085 142 L CA 1.014 55.980 54.840 0.211 0.000 0.755 142 L CB -0.524 41.347 42.059 -0.313 0.000 0.904 142 L HN 0.096 nan 8.230 nan 0.000 0.435 143 A N 0.131 123.042 122.820 0.152 0.000 1.933 143 A HA -0.151 4.169 4.320 0.000 0.000 0.218 143 A C 2.255 179.969 177.584 0.216 0.000 1.175 143 A CA 1.348 53.494 52.037 0.183 0.000 0.628 143 A CB -0.605 18.497 19.000 0.170 0.000 0.814 143 A HN 0.353 nan 8.150 nan 0.000 0.444 144 L N -2.805 118.519 121.223 0.168 0.000 2.056 144 L HA -0.194 4.147 4.340 0.000 0.000 0.207 144 L C 2.583 179.500 176.870 0.078 0.000 1.078 144 L CA 1.269 56.147 54.840 0.063 0.000 0.749 144 L CB -0.495 41.523 42.059 -0.068 0.000 0.901 144 L HN 0.600 nan 8.230 nan 0.000 0.433 145 W N 0.557 121.970 121.300 0.188 0.000 2.388 145 W HA -0.214 4.446 4.660 0.000 0.000 0.294 145 W C 2.373 178.938 176.519 0.076 0.000 1.212 145 W CA 1.271 58.719 57.345 0.172 0.000 1.271 145 W CB -0.205 29.377 29.460 0.203 0.000 1.126 145 W HN 0.220 nan 8.180 nan 0.000 0.535 146 D N 0.043 120.683 120.400 0.400 0.000 2.097 146 D HA -0.203 4.437 4.640 0.000 0.000 0.195 146 D C 2.041 178.443 176.300 0.170 0.000 0.989 146 D CA 1.364 55.506 54.000 0.238 0.000 0.827 146 D CB -0.347 40.670 40.800 0.362 0.000 0.966 146 D HN -0.014 nan 8.370 nan 0.000 0.456 147 L N -0.333 121.012 121.223 0.204 0.000 2.017 147 L HA -0.058 4.283 4.340 0.000 0.000 0.208 147 L C 2.032 179.010 176.870 0.179 0.000 1.073 147 L CA 1.596 56.541 54.840 0.176 0.000 0.745 147 L CB -1.086 41.072 42.059 0.165 0.000 0.894 147 L HN 0.091 nan 8.230 nan 0.000 0.432 148 F N 0.688 120.638 119.950 -0.001 0.000 2.095 148 F HA -0.061 4.466 4.527 0.000 0.000 0.298 148 F C 2.226 178.023 175.800 -0.005 0.000 1.104 148 F CA 1.567 59.547 58.000 -0.034 0.000 1.232 148 F CB -1.138 37.790 39.000 -0.121 0.000 0.987 148 F HN 0.153 nan 8.300 nan 0.000 0.475 149 G N -0.082 108.690 108.800 -0.046 0.000 2.422 149 G HA2 -0.251 3.710 3.960 0.000 0.000 0.218 149 G HA3 -0.251 3.710 3.960 0.000 0.000 0.218 149 G C 1.788 176.604 174.900 -0.140 0.000 1.146 149 G CA 0.736 45.723 45.100 -0.189 0.000 0.769 149 G HN 0.363 nan 8.290 nan 0.000 0.547 150 K N -0.107 120.267 120.400 -0.043 0.000 2.155 150 K HA 0.068 4.388 4.320 0.000 0.000 0.203 150 K C 2.508 179.098 176.600 -0.016 0.000 1.052 150 K CA 0.626 56.909 56.287 -0.007 0.000 0.948 150 K CB -0.081 32.454 32.500 0.059 0.000 0.728 150 K HN 0.211 nan 8.250 nan 0.000 0.448 151 V N 0.829 120.733 119.914 -0.016 0.000 2.379 151 V HA -0.182 3.938 4.120 0.000 0.000 0.245 151 V C 2.149 178.199 176.094 -0.074 0.000 1.044 151 V CA 1.370 63.664 62.300 -0.010 0.000 1.036 151 V CB -0.094 31.761 31.823 0.052 0.000 0.664 151 V HN 0.057 nan 8.190 nan 0.000 0.453 152 V N 0.158 119.958 119.914 -0.191 0.000 2.548 152 V HA 0.127 4.247 4.120 0.000 0.000 0.249 152 V C 1.769 177.773 176.094 -0.152 0.000 1.055 152 V CA 1.581 63.743 62.300 -0.230 0.000 1.065 152 V CB -0.690 30.859 31.823 -0.457 0.000 0.681 152 V HN 0.796 nan 8.190 nan 0.000 0.462 153 G N 0.034 108.755 108.800 -0.132 0.000 2.140 153 G HA2 -0.192 3.768 3.960 0.000 0.000 0.211 153 G HA3 -0.192 3.768 3.960 0.000 0.000 0.211 153 G C -0.305 174.535 174.900 -0.101 0.000 1.013 153 G CA 0.116 45.163 45.100 -0.087 0.000 0.705 153 G HN 0.400 nan 8.290 nan 0.000 0.508 154 L N -0.556 120.581 121.223 -0.144 0.000 2.371 154 L HA 0.568 4.908 4.340 0.000 0.000 0.262 154 L C -2.377 174.396 176.870 -0.161 0.000 1.006 154 L CA -2.648 52.099 54.840 -0.155 0.000 0.818 154 L CB 2.660 44.606 42.059 -0.187 0.000 1.354 154 L HN -0.142 nan 8.230 nan 0.000 0.415 155 P HA 0.076 nan 4.420 nan 0.000 0.271 155 P C 0.766 177.971 177.300 -0.159 0.000 1.218 155 P CA -0.363 62.688 63.100 -0.082 0.000 0.780 155 P CB 0.968 32.686 31.700 0.030 0.000 0.901 156 V N 2.365 122.138 119.914 -0.236 0.000 2.392 156 V HA -0.280 3.841 4.120 0.000 0.000 0.249 156 V C 2.061 178.137 176.094 -0.030 0.000 1.059 156 V CA 2.170 64.317 62.300 -0.256 0.000 1.051 156 V CB -1.649 29.752 31.823 -0.705 0.000 0.658 156 V HN 0.661 nan 8.190 nan 0.000 0.455 157 Y N 1.054 121.455 120.300 0.168 0.000 2.333 157 Y HA -0.160 4.391 4.550 0.000 0.000 0.290 157 Y C 2.171 178.056 175.900 -0.025 0.000 1.144 157 Y CA 1.485 59.596 58.100 0.017 0.000 1.228 157 Y CB -0.582 37.840 38.460 -0.062 0.000 0.985 157 Y HN 0.143 nan 8.280 nan 0.000 0.542 158 K N 0.562 120.617 120.400 -0.574 0.000 2.137 158 K HA 0.062 4.382 4.320 0.000 0.000 0.202 158 K C 1.994 178.486 176.600 -0.181 0.000 1.052 158 K CA 1.091 57.107 56.287 -0.452 0.000 0.961 158 K CB -0.138 32.039 32.500 -0.539 0.000 0.741 158 K HN 0.367 nan 8.250 nan 0.000 0.452 159 L N 1.047 122.188 121.223 -0.136 0.000 2.131 159 L HA -0.154 4.186 4.340 0.000 0.000 0.210 159 L C 2.056 178.945 176.870 0.031 0.000 1.092 159 L CA 1.011 55.838 54.840 -0.022 0.000 0.759 159 L CB -0.340 41.752 42.059 0.054 0.000 0.903 159 L HN 0.174 nan 8.230 nan 0.000 0.435 160 L N -0.622 120.591 121.223 -0.017 0.000 2.552 160 L HA 0.037 4.377 4.340 0.000 0.000 0.227 160 L C 1.347 178.236 176.870 0.032 0.000 1.146 160 L CA 0.768 55.605 54.840 -0.005 0.000 0.858 160 L CB -0.323 41.700 42.059 -0.061 0.000 0.969 160 L HN 0.523 nan 8.230 nan 0.000 0.451 161 G N -1.003 107.810 108.800 0.022 0.000 2.164 161 G HA2 0.069 4.029 3.960 0.000 0.000 0.154 161 G HA3 0.069 4.029 3.960 0.000 0.000 0.154 161 G C 0.496 175.420 174.900 0.040 0.000 1.014 161 G CA -0.327 44.792 45.100 0.033 0.000 0.683 161 G HN 0.702 nan 8.290 nan 0.000 0.500 162 G N -0.768 108.061 108.800 0.048 0.000 2.758 162 G HA2 0.435 4.395 3.960 0.000 0.000 0.686 162 G HA3 0.435 4.395 3.960 0.000 0.000 0.686 162 G C 0.381 175.386 174.900 0.175 0.000 1.389 162 G CA 0.745 45.918 45.100 0.122 0.000 0.845 162 G HN 2.121 nan 8.290 nan 0.000 0.572 163 A N -0.624 122.334 122.820 0.231 0.000 2.407 163 A HA 0.708 5.028 4.320 0.000 0.000 0.248 163 A C 1.606 179.188 177.584 -0.003 0.000 1.082 163 A CA 0.680 52.731 52.037 0.023 0.000 0.785 163 A CB 0.947 19.863 19.000 -0.140 0.000 1.020 163 A HN 2.350 nan 8.150 nan 0.000 0.489 164 V N -0.641 119.251 119.914 -0.037 0.000 3.427 164 V HA 0.403 4.523 4.120 0.000 0.000 0.305 164 V C 0.293 176.361 176.094 -0.043 0.000 1.412 164 V CA 0.278 62.567 62.300 -0.019 0.000 1.086 164 V CB -1.579 30.248 31.823 0.007 0.000 0.964 164 V HN 0.954 nan 8.190 nan 0.000 0.439 165 R N -1.833 118.614 120.500 -0.088 0.000 2.643 165 R HA 0.510 4.850 4.340 0.000 0.000 0.269 165 R C -0.916 175.278 176.300 -0.176 0.000 1.037 165 R CA -0.597 55.439 56.100 -0.106 0.000 0.894 165 R CB 1.086 31.325 30.300 -0.101 0.000 1.238 165 R HN -0.059 nan 8.270 nan 0.000 0.459 166 D N 0.847 121.141 120.400 -0.176 0.000 2.317 166 D HA -0.052 4.588 4.640 0.000 0.000 0.211 166 D C -0.184 175.834 176.300 -0.470 0.000 0.966 166 D CA 1.317 55.136 54.000 -0.302 0.000 0.876 166 D CB 0.447 41.141 40.800 -0.177 0.000 0.927 166 D HN 0.636 nan 8.370 nan 0.000 0.519 167 E N -0.531 119.497 120.200 -0.287 0.000 2.412 167 E HA 0.457 4.807 4.350 0.000 0.000 0.279 167 E C -1.074 175.405 176.600 -0.202 0.000 0.984 167 E CA -0.775 55.477 56.400 -0.247 0.000 0.788 167 E CB 1.431 31.063 29.700 -0.114 0.000 1.277 167 E HN -0.173 nan 8.360 nan 0.000 0.455 168 I N 2.184 122.625 120.570 -0.216 0.000 2.331 168 I HA 0.147 4.318 4.170 0.000 0.000 0.292 168 I C -0.043 175.898 176.117 -0.295 0.000 0.998 168 I CA -0.661 60.449 61.300 -0.316 0.000 1.267 168 I CB 1.454 39.167 38.000 -0.477 0.000 1.386 168 I HN 0.502 nan 8.210 nan 0.000 0.476 169 Q N 5.965 125.609 119.800 -0.260 0.000 2.256 169 Q HA 0.591 4.931 4.340 0.000 0.000 0.257 169 Q C -1.627 174.272 176.000 -0.168 0.000 0.936 169 Q CA -0.541 55.196 55.803 -0.111 0.000 0.903 169 Q CB 1.806 30.523 28.738 -0.035 0.000 1.263 169 Q HN 0.399 nan 8.270 nan 0.000 0.440 170 F N 1.674 121.696 119.950 0.120 0.000 2.507 170 F HA 0.479 5.007 4.527 0.001 0.000 0.327 170 F C -0.514 175.523 175.800 0.395 0.000 1.068 170 F CA -1.054 57.112 58.000 0.276 0.000 0.965 170 F CB 1.394 40.603 39.000 0.349 0.000 1.192 170 F HN 0.615 nan 8.300 nan 0.000 0.476 171 Y N 0.556 121.147 120.300 0.485 0.000 2.487 171 Y HA 0.892 5.442 4.550 0.000 0.000 0.337 171 Y C -0.992 174.962 175.900 0.090 0.000 1.076 171 Y CA -1.934 56.287 58.100 0.202 0.000 1.115 171 Y CB 0.958 39.479 38.460 0.101 0.000 1.235 171 Y HN 0.684 nan 8.280 nan 0.000 0.468 172 A N 1.924 124.669 122.820 -0.125 0.000 2.330 172 A HA 0.689 5.010 4.320 0.000 0.000 0.327 172 A C -0.724 176.783 177.584 -0.128 0.000 1.155 172 A CA -0.775 50.992 52.037 -0.450 0.000 0.803 172 A CB 0.655 19.033 19.000 -1.036 0.000 1.208 172 A HN 0.807 nan 8.150 nan 0.000 0.477 173 T N 1.380 115.840 114.554 -0.156 0.000 2.767 173 T HA 0.725 5.075 4.350 0.000 0.000 0.284 173 T C 0.358 174.824 174.700 -0.390 0.000 0.973 173 T CA 0.449 62.502 62.100 -0.079 0.000 0.996 173 T CB 1.224 70.141 68.868 0.083 0.000 0.927 173 T HN 1.637 nan 8.240 nan 0.000 0.456 174 G N 0.833 109.244 108.800 -0.649 0.000 2.315 174 G HA2 0.479 4.439 3.960 0.000 0.000 0.294 174 G HA3 0.479 4.439 3.960 0.000 0.000 0.294 174 G C 0.175 174.576 174.900 -0.833 0.000 1.300 174 G CA -0.167 44.016 45.100 -1.528 0.000 0.843 174 G HN 0.642 nan 8.290 nan 0.000 0.527 175 A N -0.740 121.626 122.820 -0.756 0.000 2.238 175 A HA 0.366 4.686 4.320 0.000 0.000 0.208 175 A C 1.093 178.592 177.584 -0.142 0.000 1.177 175 A CA 0.825 52.743 52.037 -0.198 0.000 0.804 175 A CB -0.074 18.947 19.000 0.036 0.000 0.823 175 A HN 0.280 nan 8.150 nan 0.000 0.482 176 R N -0.524 119.850 120.500 -0.209 0.000 2.651 176 R HA 0.249 4.589 4.340 0.000 0.000 0.282 176 R C -2.552 173.699 176.300 -0.082 0.000 1.565 176 R CA -1.928 54.101 56.100 -0.118 0.000 1.661 176 R CB 0.080 30.314 30.300 -0.109 0.000 1.189 176 R HN 0.143 nan 8.270 nan 0.000 0.621 177 P HA -0.181 nan 4.420 nan 0.000 0.218 177 P C 0.919 178.185 177.300 -0.056 0.000 1.148 177 P CA 1.266 64.428 63.100 0.104 0.000 0.822 177 P CB 0.339 32.163 31.700 0.206 0.000 0.784 178 D N -0.202 120.129 120.400 -0.116 0.000 2.117 178 D HA -0.155 4.485 4.640 0.000 0.000 0.197 178 D C 1.889 178.084 176.300 -0.175 0.000 0.987 178 D CA 1.242 55.121 54.000 -0.201 0.000 0.829 178 D CB -1.223 39.499 40.800 -0.130 0.000 0.961 178 D HN 0.207 nan 8.370 nan 0.000 0.460 179 L N 0.322 121.486 121.223 -0.099 0.000 2.156 179 L HA 0.019 4.359 4.340 0.000 0.000 0.208 179 L C 2.809 179.674 176.870 -0.007 0.000 1.095 179 L CA 0.925 55.730 54.840 -0.058 0.000 0.770 179 L CB -0.477 41.557 42.059 -0.041 0.000 0.914 179 L HN 0.064 nan 8.230 nan 0.000 0.439 180 A N 0.351 123.186 122.820 0.025 0.000 1.933 180 A HA -0.245 4.075 4.320 0.000 0.000 0.218 180 A C 2.407 180.146 177.584 0.258 0.000 1.175 180 A CA 1.839 54.008 52.037 0.221 0.000 0.628 180 A CB -0.395 18.709 19.000 0.173 0.000 0.814 180 A HN 0.320 nan 8.150 nan 0.000 0.444 181 K N -0.071 120.246 120.400 -0.138 0.000 2.057 181 K HA -0.200 4.120 4.320 0.000 0.000 0.207 181 K C 1.852 178.372 176.600 -0.134 0.000 1.049 181 K CA 1.735 57.801 56.287 -0.368 0.000 0.931 181 K CB -0.202 31.704 32.500 -0.990 0.000 0.714 181 K HN 0.620 nan 8.250 nan 0.000 0.440 182 E N 0.123 120.251 120.200 -0.119 0.000 2.110 182 E HA -0.179 4.171 4.350 0.000 0.000 0.193 182 E C 1.903 178.472 176.600 -0.050 0.000 0.988 182 E CA 1.441 57.793 56.400 -0.080 0.000 0.804 182 E CB -0.050 29.608 29.700 -0.070 0.000 0.745 182 E HN 0.394 nan 8.360 nan 0.000 0.458 183 M N -1.011 118.590 119.600 0.001 0.000 2.557 183 M HA 0.024 4.505 4.480 0.000 0.000 0.259 183 M C 1.226 177.410 176.300 -0.194 0.000 1.086 183 M CA 0.972 56.244 55.300 -0.047 0.000 1.096 183 M CB 0.569 33.219 32.600 0.084 0.000 1.424 183 M HN 0.346 nan 8.290 nan 0.000 0.488 184 G N -0.130 108.599 108.800 -0.118 0.000 2.179 184 G HA2 -0.210 3.750 3.960 0.000 0.000 0.220 184 G HA3 -0.210 3.750 3.960 0.000 0.000 0.220 184 G C -0.017 174.785 174.900 -0.162 0.000 0.990 184 G CA -0.709 44.289 45.100 -0.170 0.000 0.646 184 G HN 0.305 nan 8.290 nan 0.000 0.517 185 F N 0.791 120.782 119.950 0.069 0.000 2.490 185 F HA 0.442 4.969 4.527 0.000 0.000 0.336 185 F C 2.187 178.053 175.800 0.109 0.000 1.178 185 F CA 0.168 58.232 58.000 0.107 0.000 1.301 185 F CB 0.524 39.622 39.000 0.162 0.000 1.175 185 F HN 0.145 nan 8.300 nan 0.000 0.593 186 I N -0.941 119.666 120.570 0.063 0.000 3.578 186 I HA 0.459 4.629 4.170 0.000 0.000 0.295 186 I C 0.660 176.219 176.117 -0.929 0.000 1.280 186 I CA 0.425 61.483 61.300 -0.403 0.000 1.347 186 I CB -0.513 37.069 38.000 -0.697 0.000 1.051 186 I HN 0.482 nan 8.210 nan 0.000 0.460 187 G N -0.015 108.273 108.800 -0.854 0.000 2.506 187 G HA2 0.540 4.500 3.960 0.000 0.000 0.292 187 G HA3 0.540 4.500 3.960 0.000 0.000 0.292 187 G C -1.494 173.012 174.900 -0.657 0.000 1.425 187 G CA -0.244 44.011 45.100 -1.408 0.000 0.788 187 G HN 0.257 nan 8.290 nan 0.000 0.490 188 G N -0.258 108.271 108.800 -0.453 0.000 2.707 188 G HA2 0.577 4.537 3.960 0.000 0.000 0.299 188 G HA3 0.577 4.537 3.960 0.000 0.000 0.299 188 G C -1.063 173.793 174.900 -0.074 0.000 1.442 188 G CA -0.564 44.532 45.100 -0.005 0.000 1.009 188 G HN 0.551 nan 8.290 nan 0.000 0.515 189 K N 2.692 123.087 120.400 -0.007 0.000 2.213 189 K HA 0.640 4.960 4.320 0.000 0.000 0.270 189 K C -0.096 176.504 176.600 -0.001 0.000 1.002 189 K CA -0.542 55.713 56.287 -0.053 0.000 0.868 189 K CB 0.946 33.495 32.500 0.081 0.000 1.093 189 K HN 0.449 nan 8.250 nan 0.000 0.454 190 M N 5.595 125.196 119.600 0.002 0.000 2.508 190 M HA 0.436 4.916 4.480 0.000 0.000 0.327 190 M C -2.239 174.120 176.300 0.099 0.000 1.160 190 M CA -2.204 53.119 55.300 0.039 0.000 0.980 190 M CB 1.997 34.627 32.600 0.050 0.000 1.693 190 M HN 0.470 nan 8.290 nan 0.000 0.452 191 P HA 0.189 nan 4.420 nan 0.000 0.282 191 P C -0.871 176.367 177.300 -0.102 0.000 1.249 191 P CA -0.372 62.776 63.100 0.080 0.000 0.806 191 P CB 0.765 32.542 31.700 0.129 0.000 0.984 192 T N -0.894 113.647 114.554 -0.022 0.000 2.904 192 T HA 0.225 4.575 4.350 0.000 0.000 0.290 192 T C 0.896 175.464 174.700 -0.220 0.000 1.018 192 T CA -0.280 61.824 62.100 0.007 0.000 1.075 192 T CB 0.425 69.398 68.868 0.175 0.000 0.986 192 T HN 0.414 nan 8.240 nan 0.000 0.523 193 H N -0.034 119.051 119.070 0.026 0.000 2.874 193 H HA 0.212 4.768 4.556 0.000 0.000 0.264 193 H C -0.521 174.479 175.328 -0.547 0.000 1.007 193 H CA -0.193 55.692 56.048 -0.271 0.000 1.207 193 H CB 0.412 29.875 29.762 -0.498 0.000 1.487 193 H HN 0.628 nan 8.280 nan 0.000 0.505 194 W N 0.353 121.827 121.300 0.289 0.000 2.799 194 W HA 0.573 5.233 4.660 0.000 0.000 0.349 194 W C 0.455 177.003 176.519 0.048 0.000 1.100 194 W CA -0.836 56.615 57.345 0.177 0.000 1.174 194 W CB 1.285 30.838 29.460 0.154 0.000 1.427 194 W HN -0.041 nan 8.180 nan 0.000 0.547 195 G N 0.008 108.769 108.800 -0.065 0.000 3.105 195 G HA2 0.498 4.459 3.960 0.000 0.000 0.277 195 G HA3 0.498 4.459 3.960 0.000 0.000 0.277 195 G C -2.414 171.871 174.900 -1.025 0.000 1.375 195 G CA -1.399 43.425 45.100 -0.460 0.000 0.962 195 G HN 0.142 nan 8.290 nan 0.000 0.541 196 P HA -0.204 nan 4.420 nan 0.000 0.216 196 P C 1.537 178.663 177.300 -0.290 0.000 1.154 196 P CA 1.883 64.533 63.100 -0.751 0.000 0.865 196 P CB -0.089 31.423 31.700 -0.312 0.000 0.789 197 H N -1.774 117.200 119.070 -0.161 0.000 2.518 197 H HA -0.018 4.539 4.556 0.000 0.000 0.289 197 H C 0.788 176.128 175.328 0.020 0.000 1.051 197 H CA 1.051 57.067 56.048 -0.053 0.000 1.280 197 H CB -0.987 28.744 29.762 -0.052 0.000 1.380 197 H HN 0.211 nan 8.280 nan 0.000 0.566 198 D N 0.927 121.131 120.400 -0.327 0.000 2.354 198 D HA 0.102 4.743 4.640 0.000 0.000 0.209 198 D C 1.572 177.880 176.300 0.014 0.000 1.015 198 D CA 0.854 54.797 54.000 -0.094 0.000 0.867 198 D CB 0.415 41.208 40.800 -0.012 0.000 0.933 198 D HN 0.569 nan 8.370 nan 0.000 0.520 199 G N 2.156 111.004 108.800 0.080 0.000 2.594 199 G HA2 -0.364 3.596 3.960 0.000 0.000 0.297 199 G HA3 -0.364 3.596 3.960 0.000 0.000 0.297 199 G C 0.703 175.712 174.900 0.182 0.000 1.273 199 G CA 0.467 45.669 45.100 0.170 0.000 0.974 199 G HN 0.147 nan 8.290 nan 0.000 0.552 200 D N 0.572 121.020 120.400 0.080 0.000 2.182 200 D HA -0.039 4.602 4.640 0.000 0.000 0.201 200 D C 2.773 179.069 176.300 -0.006 0.000 0.986 200 D CA 1.959 55.977 54.000 0.029 0.000 0.847 200 D CB -0.540 40.265 40.800 0.008 0.000 0.942 200 D HN 0.721 nan 8.370 nan 0.000 0.467 201 A N 1.129 123.924 122.820 -0.041 0.000 1.898 201 A HA -0.027 4.293 4.320 0.000 0.000 0.216 201 A C 2.422 179.888 177.584 -0.198 0.000 1.181 201 A CA 1.966 53.923 52.037 -0.134 0.000 0.620 201 A CB -0.997 17.892 19.000 -0.184 0.000 0.819 201 A HN 0.303 nan 8.150 nan 0.000 0.442 202 G N 0.003 108.746 108.800 -0.095 0.000 2.418 202 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 202 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 202 G C 1.523 176.520 174.900 0.162 0.000 1.158 202 G CA 1.104 46.220 45.100 0.026 0.000 0.771 202 G HN 0.473 nan 8.290 nan 0.000 0.545 203 I N -0.013 120.627 120.570 0.117 0.000 2.226 203 I HA -0.124 4.047 4.170 0.000 0.000 0.245 203 I C 2.827 178.962 176.117 0.031 0.000 1.100 203 I CA 1.139 62.444 61.300 0.009 0.000 1.374 203 I CB -0.208 37.719 38.000 -0.120 0.000 1.057 203 I HN 0.109 nan 8.210 nan 0.000 0.413 204 R N 1.361 121.861 120.500 -0.000 0.000 2.081 204 R HA -0.188 4.153 4.340 0.000 0.000 0.235 204 R C 2.266 178.568 176.300 0.004 0.000 1.131 204 R CA 1.569 57.669 56.100 0.000 0.000 0.960 204 R CB -0.005 30.276 30.300 -0.032 0.000 0.856 204 R HN 0.262 nan 8.270 nan 0.000 0.436 205 K N -0.090 120.286 120.400 -0.039 0.000 2.025 205 K HA -0.109 4.211 4.320 0.000 0.000 0.207 205 K C 1.704 178.403 176.600 0.165 0.000 1.049 205 K CA 1.541 57.828 56.287 -0.000 0.000 0.933 205 K CB -0.044 32.326 32.500 -0.217 0.000 0.714 205 K HN 0.228 nan 8.250 nan 0.000 0.438 206 D N 0.517 121.075 120.400 0.263 0.000 2.183 206 D HA -0.075 4.565 4.640 0.000 0.000 0.203 206 D C 1.779 178.170 176.300 0.152 0.000 0.969 206 D CA 0.916 55.084 54.000 0.280 0.000 0.842 206 D CB 0.032 41.030 40.800 0.330 0.000 0.957 206 D HN 0.182 nan 8.370 nan 0.000 0.484 207 A N 1.076 123.966 122.820 0.118 0.000 1.930 207 A HA 0.006 4.326 4.320 0.000 0.000 0.217 207 A C 2.305 179.880 177.584 -0.015 0.000 1.175 207 A CA 1.787 53.887 52.037 0.105 0.000 0.627 207 A CB -0.465 18.633 19.000 0.162 0.000 0.815 207 A HN 0.217 nan 8.150 nan 0.000 0.443 208 A N -0.502 122.313 122.820 -0.008 0.000 1.930 208 A HA -0.110 4.210 4.320 0.000 0.000 0.217 208 A C 2.236 179.761 177.584 -0.100 0.000 1.175 208 A CA 1.763 53.755 52.037 -0.076 0.000 0.627 208 A CB -0.536 18.450 19.000 -0.023 0.000 0.815 208 A HN 0.633 nan 8.150 nan 0.000 0.443 209 M N -0.269 119.324 119.600 -0.012 0.000 2.117 209 M HA -0.131 4.349 4.480 0.000 0.000 0.262 209 M C 1.852 178.120 176.300 -0.054 0.000 1.065 209 M CA 2.018 57.324 55.300 0.010 0.000 1.114 209 M CB -0.213 32.456 32.600 0.115 0.000 1.361 209 M HN 0.198 nan 8.290 nan 0.000 0.408 210 V N 0.934 120.798 119.914 -0.083 0.000 2.307 210 V HA -0.223 3.897 4.120 0.000 0.000 0.245 210 V C 2.746 178.641 176.094 -0.333 0.000 1.045 210 V CA 1.869 64.093 62.300 -0.128 0.000 1.024 210 V CB -1.458 30.336 31.823 -0.048 0.000 0.651 210 V HN 0.663 nan 8.190 nan 0.000 0.449 211 A N 0.238 122.638 122.820 -0.699 0.000 1.908 211 A HA -0.334 3.986 4.320 0.000 0.000 0.218 211 A C 2.033 179.371 177.584 -0.410 0.000 1.181 211 A CA 2.377 53.788 52.037 -1.044 0.000 0.627 211 A CB -0.765 17.492 19.000 -1.239 0.000 0.818 211 A HN 0.639 nan 8.150 nan 0.000 0.445 212 D N -1.163 119.085 120.400 -0.253 0.000 2.097 212 D HA -0.167 4.473 4.640 0.000 0.000 0.195 212 D C 1.915 178.160 176.300 -0.093 0.000 0.989 212 D CA 1.613 55.534 54.000 -0.131 0.000 0.827 212 D CB -0.141 40.608 40.800 -0.085 0.000 0.966 212 D HN 0.248 nan 8.370 nan 0.000 0.456 213 M N -0.036 119.516 119.600 -0.080 0.000 2.229 213 M HA -0.025 4.455 4.480 0.000 0.000 0.264 213 M C 2.181 178.475 176.300 -0.010 0.000 1.063 213 M CA 0.827 56.107 55.300 -0.033 0.000 1.114 213 M CB -0.779 31.823 32.600 0.003 0.000 1.387 213 M HN 0.052 nan 8.290 nan 0.000 0.420 214 R N 0.935 121.418 120.500 -0.028 0.000 2.075 214 R HA -0.099 4.241 4.340 0.000 0.000 0.232 214 R C 1.986 178.300 176.300 0.024 0.000 1.126 214 R CA 1.499 57.618 56.100 0.033 0.000 0.963 214 R CB -0.579 29.753 30.300 0.053 0.000 0.858 214 R HN 0.251 nan 8.270 nan 0.000 0.435 215 E N 0.841 121.031 120.200 -0.016 0.000 2.051 215 E HA -0.177 4.174 4.350 0.000 0.000 0.192 215 E C 1.568 178.157 176.600 -0.019 0.000 0.991 215 E CA 1.495 57.889 56.400 -0.010 0.000 0.799 215 E CB 0.050 29.733 29.700 -0.028 0.000 0.748 215 E HN 0.399 nan 8.360 nan 0.000 0.449 216 K N -0.690 119.688 120.400 -0.037 0.000 2.155 216 K HA -0.028 4.292 4.320 0.000 0.000 0.203 216 K C 2.170 178.719 176.600 -0.086 0.000 1.052 216 K CA 1.153 57.405 56.287 -0.058 0.000 0.948 216 K CB 0.091 32.550 32.500 -0.069 0.000 0.728 216 K HN 0.169 nan 8.250 nan 0.000 0.448 217 C N 0.193 119.449 119.300 -0.073 0.000 2.780 217 C HA 0.303 4.763 4.460 0.000 0.000 0.267 217 C C 1.033 176.011 174.990 -0.020 0.000 1.266 217 C CA -0.084 58.856 59.018 -0.128 0.000 1.709 217 C CB -0.734 26.926 27.740 -0.133 0.000 1.975 217 C HN 0.699 nan 8.230 nan 0.000 0.582 218 G N 1.912 110.729 108.800 0.028 0.000 2.756 218 G HA2 -0.121 3.839 3.960 0.000 0.000 0.678 218 G HA3 -0.121 3.839 3.960 0.000 0.000 0.678 218 G C -1.690 173.275 174.900 0.109 0.000 1.349 218 G CA -0.057 45.077 45.100 0.056 0.000 0.847 218 G HN 0.047 nan 8.290 nan 0.000 0.548 219 P HA 0.067 nan 4.420 nan 0.000 0.222 219 P C 0.708 178.095 177.300 0.145 0.000 1.153 219 P CA 1.582 64.751 63.100 0.115 0.000 0.798 219 P CB 0.203 31.955 31.700 0.085 0.000 0.796 220 D N -0.889 119.598 120.400 0.144 0.000 2.305 220 D HA -0.004 4.636 4.640 0.000 0.000 0.206 220 D C 0.466 176.868 176.300 0.169 0.000 0.974 220 D CA 0.147 54.241 54.000 0.157 0.000 0.871 220 D CB -0.371 40.490 40.800 0.101 0.000 0.947 220 D HN 0.168 nan 8.370 nan 0.000 0.516 221 F N 2.358 122.315 119.950 0.013 0.000 2.472 221 F HA 0.119 4.646 4.527 0.001 0.000 0.364 221 F C 0.015 175.862 175.800 0.079 0.000 1.090 221 F CA -1.176 56.793 58.000 -0.052 0.000 1.188 221 F CB 0.365 39.342 39.000 -0.039 0.000 1.105 221 F HN -0.177 nan 8.300 nan 0.000 0.536 222 W N 7.503 128.467 121.300 -0.560 0.000 2.158 222 W HA 0.374 5.035 4.660 0.000 0.000 0.339 222 W C -0.747 175.449 176.519 -0.538 0.000 1.294 222 W CA -1.027 56.020 57.345 -0.497 0.000 1.231 222 W CB -0.128 28.995 29.460 -0.561 0.000 1.143 222 W HN 0.336 nan 8.180 nan 0.000 0.571 223 L N 3.689 124.835 121.223 -0.128 0.000 2.410 223 L HA 0.495 4.836 4.340 0.000 0.000 0.270 223 L C -0.450 176.225 176.870 -0.324 0.000 0.983 223 L CA -0.975 53.770 54.840 -0.159 0.000 0.822 223 L CB 1.540 43.591 42.059 -0.013 0.000 1.285 223 L HN 0.222 nan 8.230 nan 0.000 0.409 224 M N 3.625 122.975 119.600 -0.418 0.000 2.631 224 M HA 0.609 5.089 4.480 0.000 0.000 0.288 224 M C -1.135 174.995 176.300 -0.282 0.000 1.260 224 M CA -0.140 54.794 55.300 -0.610 0.000 0.842 224 M CB 2.408 34.157 32.600 -1.419 0.000 1.743 224 M HN 0.278 nan 8.290 nan 0.000 0.461 225 L N 0.829 121.954 121.223 -0.163 0.000 2.362 225 L HA 0.535 4.876 4.340 0.000 0.000 0.275 225 L C -1.055 175.910 176.870 0.158 0.000 0.998 225 L CA -0.627 54.233 54.840 0.032 0.000 0.820 225 L CB 1.777 43.885 42.059 0.082 0.000 1.270 225 L HN 0.637 nan 8.230 nan 0.000 0.415 226 D N 1.996 122.524 120.400 0.212 0.000 2.256 226 D HA 0.224 4.864 4.640 0.000 0.000 0.240 226 D C -0.112 176.373 176.300 0.308 0.000 1.062 226 D CA -0.420 53.773 54.000 0.323 0.000 0.832 226 D CB 1.946 42.970 40.800 0.374 0.000 1.135 226 D HN 0.588 nan 8.370 nan 0.000 0.484 227 C N 3.238 122.740 119.300 0.337 0.000 2.974 227 C HA 0.135 4.595 4.460 0.000 0.000 0.282 227 C C 0.599 175.817 174.990 0.381 0.000 1.292 227 C CA -0.939 58.268 59.018 0.315 0.000 1.710 227 C CB -2.102 25.804 27.740 0.276 0.000 2.036 227 C HN 0.875 nan 8.230 nan 0.000 0.629 228 W N 2.296 123.724 121.300 0.213 0.000 7.736 228 W HA -0.309 4.352 4.660 0.000 0.000 0.423 228 W C 0.937 177.536 176.519 0.134 0.000 1.715 228 W CA 0.987 58.457 57.345 0.208 0.000 1.239 228 W CB -1.338 28.235 29.460 0.188 0.000 2.950 228 W HN 0.620 nan 8.180 nan 0.000 1.655 229 M N -0.410 119.219 119.600 0.049 0.000 2.811 229 M HA -0.397 4.083 4.480 0.000 0.000 0.183 229 M C 1.508 177.803 176.300 -0.009 0.000 0.618 229 M CA 1.591 56.851 55.300 -0.066 0.000 0.633 229 M CB -2.239 30.162 32.600 -0.333 0.000 2.305 229 M HN 0.428 nan 8.290 nan 0.000 0.472 230 S N -1.620 114.142 115.700 0.104 0.000 2.593 230 S HA 0.136 4.606 4.470 0.000 0.000 0.217 230 S C 0.641 175.266 174.600 0.042 0.000 0.966 230 S CA 0.131 58.386 58.200 0.091 0.000 0.914 230 S CB 0.293 63.592 63.200 0.164 0.000 0.776 230 S HN 0.726 nan 8.310 nan 0.000 0.523 231 Q N 0.844 120.676 119.800 0.054 0.000 2.990 231 Q HA 0.597 4.937 4.340 0.000 0.000 0.255 231 Q C -1.426 174.583 176.000 0.016 0.000 1.040 231 Q CA -1.099 54.737 55.803 0.055 0.000 0.897 231 Q CB 0.593 29.467 28.738 0.227 0.000 1.429 231 Q HN 0.462 nan 8.270 nan 0.000 0.497 232 D N -1.757 118.677 120.400 0.057 0.000 2.566 232 D HA 0.230 4.871 4.640 0.000 0.000 0.254 232 D C 0.483 176.809 176.300 0.043 0.000 1.090 232 D CA -0.832 53.176 54.000 0.014 0.000 1.034 232 D CB 0.597 41.404 40.800 0.012 0.000 1.434 232 D HN 0.195 nan 8.370 nan 0.000 0.509 233 V N 0.425 120.340 119.914 0.002 0.000 2.282 233 V HA -0.282 3.839 4.120 0.000 0.000 0.249 233 V C 2.242 178.369 176.094 0.056 0.000 1.057 233 V CA 2.544 64.852 62.300 0.012 0.000 1.032 233 V CB -1.165 30.654 31.823 -0.005 0.000 0.645 233 V HN 0.735 nan 8.190 nan 0.000 0.447 234 N N -0.640 118.100 118.700 0.067 0.000 2.084 234 N HA -0.240 4.500 4.740 0.000 0.000 0.190 234 N C 1.858 177.432 175.510 0.107 0.000 1.030 234 N CA 1.871 54.966 53.050 0.074 0.000 0.849 234 N CB -0.401 38.127 38.487 0.069 0.000 1.012 234 N HN 0.546 nan 8.380 nan 0.000 0.423 235 Y N 0.584 120.902 120.300 0.030 0.000 2.145 235 Y HA -0.062 4.488 4.550 0.000 0.000 0.286 235 Y C 2.272 178.210 175.900 0.064 0.000 1.145 235 Y CA 1.800 59.927 58.100 0.045 0.000 1.148 235 Y CB -0.704 37.782 38.460 0.045 0.000 0.981 235 Y HN 0.200 nan 8.280 nan 0.000 0.507 236 A N -0.954 121.968 122.820 0.169 0.000 1.902 236 A HA -0.190 4.130 4.320 0.000 0.000 0.217 236 A C 2.230 179.847 177.584 0.056 0.000 1.181 236 A CA 2.262 54.364 52.037 0.108 0.000 0.623 236 A CB -1.300 17.772 19.000 0.119 0.000 0.818 236 A HN 0.495 nan 8.150 nan 0.000 0.443 237 T N 0.012 114.609 114.554 0.071 0.000 2.708 237 T HA -0.134 4.216 4.350 0.000 0.000 0.266 237 T C 1.938 176.721 174.700 0.138 0.000 1.037 237 T CA 1.769 63.944 62.100 0.125 0.000 1.146 237 T CB -0.202 68.727 68.868 0.102 0.000 0.865 237 T HN 0.558 nan 8.240 nan 0.000 0.435 238 K N 0.467 120.872 120.400 0.009 0.000 2.057 238 K HA -0.029 4.292 4.320 0.000 0.000 0.207 238 K C 2.197 178.762 176.600 -0.058 0.000 1.049 238 K CA 0.926 57.189 56.287 -0.040 0.000 0.931 238 K CB -0.370 32.057 32.500 -0.123 0.000 0.714 238 K HN 0.122 nan 8.250 nan 0.000 0.440 239 L N 1.133 122.257 121.223 -0.164 0.000 2.046 239 L HA -0.112 4.228 4.340 0.000 0.000 0.208 239 L C 2.202 179.070 176.870 -0.004 0.000 1.077 239 L CA 1.785 56.552 54.840 -0.121 0.000 0.747 239 L CB -0.727 41.234 42.059 -0.163 0.000 0.896 239 L HN 0.132 nan 8.230 nan 0.000 0.432 240 A N -1.357 121.471 122.820 0.013 0.000 1.883 240 A HA -0.260 4.060 4.320 0.000 0.000 0.217 240 A C 2.264 179.800 177.584 -0.080 0.000 1.186 240 A CA 1.866 53.892 52.037 -0.019 0.000 0.624 240 A CB -1.032 17.945 19.000 -0.037 0.000 0.822 240 A HN 0.682 nan 8.150 nan 0.000 0.444 241 H N -0.812 118.249 119.070 -0.016 0.000 2.423 241 H HA 0.014 4.570 4.556 0.000 0.000 0.297 241 H C 2.461 177.768 175.328 -0.035 0.000 1.075 241 H CA 1.254 57.286 56.048 -0.028 0.000 1.342 241 H CB -0.163 29.580 29.762 -0.031 0.000 1.395 241 H HN 0.549 nan 8.280 nan 0.000 0.530 242 A N 0.132 123.001 122.820 0.082 0.000 2.067 242 A HA -0.102 4.218 4.320 0.000 0.000 0.219 242 A C 2.406 180.046 177.584 0.094 0.000 1.158 242 A CA 1.039 53.115 52.037 0.066 0.000 0.661 242 A CB -0.532 18.504 19.000 0.060 0.000 0.801 242 A HN 0.442 nan 8.150 nan 0.000 0.452 243 C N -1.374 117.980 119.300 0.088 0.000 2.799 243 C HA 0.442 4.902 4.460 0.000 0.000 0.267 243 C C 2.922 177.924 174.990 0.021 0.000 1.257 243 C CA -0.241 58.885 59.018 0.180 0.000 1.702 243 C CB -0.969 26.868 27.740 0.161 0.000 1.934 243 C HN 0.710 nan 8.230 nan 0.000 0.594 244 A N 2.458 125.222 122.820 -0.093 0.000 1.908 244 A HA -0.120 4.201 4.320 0.000 0.000 0.218 244 A C 0.061 177.509 177.584 -0.228 0.000 1.181 244 A CA 1.771 53.723 52.037 -0.141 0.000 0.627 244 A CB -1.686 17.227 19.000 -0.145 0.000 0.818 244 A HN 0.444 nan 8.150 nan 0.000 0.445 245 P HA -0.090 nan 4.420 nan 0.000 0.225 245 P C 0.273 177.194 177.300 -0.632 0.000 1.148 245 P CA 0.818 63.552 63.100 -0.610 0.000 0.779 245 P CB -0.102 31.068 31.700 -0.884 0.000 0.780 246 F N -2.325 117.624 119.950 -0.002 0.000 2.641 246 F HA 0.294 4.821 4.527 0.000 0.000 0.302 246 F C 0.709 176.506 175.800 -0.005 0.000 1.098 246 F CA -0.799 57.203 58.000 0.003 0.000 1.318 246 F CB -1.359 37.646 39.000 0.008 0.000 1.035 246 F HN -0.164 nan 8.300 nan 0.000 0.551 247 N N 1.491 120.217 118.700 0.043 0.000 2.714 247 N HA -0.249 4.492 4.740 0.000 0.000 0.253 247 N C -0.436 175.080 175.510 0.011 0.000 1.024 247 N CA 0.027 53.085 53.050 0.014 0.000 0.726 247 N CB -1.252 37.248 38.487 0.022 0.000 0.908 247 N HN 0.298 nan 8.380 nan 0.000 0.542 248 L N 0.728 121.962 121.223 0.019 0.000 2.513 248 L HA 0.093 4.433 4.340 0.000 0.000 0.272 248 L C 1.660 178.479 176.870 -0.085 0.000 1.187 248 L CA 0.756 55.581 54.840 -0.025 0.000 0.895 248 L CB 0.422 42.484 42.059 0.006 0.000 1.147 248 L HN 0.335 nan 8.230 nan 0.000 0.483 249 K N 4.290 124.580 120.400 -0.184 0.000 2.057 249 K HA -0.055 4.265 4.320 0.000 0.000 0.206 249 K C -0.527 176.078 176.600 0.009 0.000 1.050 249 K CA 1.584 57.748 56.287 -0.204 0.000 0.935 249 K CB 0.132 32.367 32.500 -0.443 0.000 0.715 249 K HN 0.770 nan 8.250 nan 0.000 0.439 250 W N -0.941 120.290 121.300 -0.114 0.000 3.146 250 W HA 0.441 5.101 4.660 0.001 0.000 0.319 250 W C -2.026 174.489 176.519 -0.006 0.000 1.258 250 W CA -1.288 56.020 57.345 -0.062 0.000 1.189 250 W CB 0.349 29.769 29.460 -0.067 0.000 1.412 250 W HN -0.200 nan 8.180 nan 0.000 0.567 251 I N 2.768 123.586 120.570 0.413 0.000 2.389 251 I HA 0.375 4.545 4.170 0.000 0.000 0.288 251 I C -0.615 175.767 176.117 0.442 0.000 0.999 251 I CA -0.677 60.820 61.300 0.327 0.000 1.129 251 I CB 1.364 39.481 38.000 0.196 0.000 1.288 251 I HN 0.691 nan 8.210 nan 0.000 0.444 252 E N 6.696 127.188 120.200 0.486 0.000 2.204 252 E HA 0.172 4.523 4.350 0.000 0.000 0.276 252 E C -0.154 176.663 176.600 0.362 0.000 0.974 252 E CA -0.480 56.179 56.400 0.433 0.000 0.815 252 E CB 1.125 31.167 29.700 0.569 0.000 1.119 252 E HN 0.668 nan 8.360 nan 0.000 0.393 253 E N 2.883 123.286 120.200 0.338 0.000 2.183 253 E HA -0.300 4.050 4.350 0.000 0.000 0.196 253 E C -0.048 176.745 176.600 0.322 0.000 1.364 253 E CA 0.247 56.864 56.400 0.362 0.000 0.700 253 E CB -1.314 28.564 29.700 0.295 0.000 1.106 253 E HN 0.701 nan 8.360 nan 0.000 0.347 254 C N 0.417 119.905 119.300 0.314 0.000 2.432 254 C HA 0.019 4.479 4.460 0.000 0.000 0.280 254 C C 1.187 176.197 174.990 0.034 0.000 1.353 254 C CA 0.355 59.476 59.018 0.170 0.000 1.766 254 C CB -0.677 27.142 27.740 0.132 0.000 1.924 254 C HN 0.376 nan 8.230 nan 0.000 0.509 255 L N -0.726 120.449 121.223 -0.080 0.000 2.323 255 L HA 0.459 4.800 4.340 0.000 0.000 0.265 255 L C -2.602 174.217 176.870 -0.084 0.000 1.012 255 L CA -2.154 52.552 54.840 -0.223 0.000 0.820 255 L CB 0.705 42.383 42.059 -0.635 0.000 1.334 255 L HN -0.357 nan 8.230 nan 0.000 0.427 256 P HA 0.017 nan 4.420 nan 0.000 0.268 256 P C -1.928 175.299 177.300 -0.122 0.000 1.208 256 P CA -0.816 62.181 63.100 -0.172 0.000 0.777 256 P CB 0.117 31.702 31.700 -0.191 0.000 0.875 257 P HA -0.211 nan 4.420 nan 0.000 0.218 257 P C 0.860 177.910 177.300 -0.416 0.000 1.148 257 P CA 1.786 64.652 63.100 -0.389 0.000 0.822 257 P CB 0.034 31.281 31.700 -0.755 0.000 0.784 258 Q N -0.142 119.445 119.800 -0.355 0.000 2.369 258 Q HA -0.057 4.283 4.340 0.000 0.000 0.206 258 Q C 1.377 177.142 176.000 -0.390 0.000 0.963 258 Q CA 0.841 56.423 55.803 -0.369 0.000 0.894 258 Q CB -0.867 27.771 28.738 -0.168 0.000 0.965 258 Q HN 0.498 nan 8.270 nan 0.000 0.475 259 Q N 0.181 119.821 119.800 -0.267 0.000 3.141 259 Q HA 0.014 4.354 4.340 0.000 0.000 0.304 259 Q C -0.079 175.909 176.000 -0.020 0.000 1.305 259 Q CA -0.201 55.513 55.803 -0.148 0.000 0.929 259 Q CB -0.114 28.516 28.738 -0.179 0.000 1.701 259 Q HN 0.430 nan 8.270 nan 0.000 0.483 260 Y N 0.359 120.761 120.300 0.171 0.000 2.181 260 Y HA -0.258 4.293 4.550 0.001 0.000 0.288 260 Y C 1.819 177.798 175.900 0.132 0.000 1.146 260 Y CA 1.286 59.496 58.100 0.183 0.000 1.164 260 Y CB 0.029 38.539 38.460 0.084 0.000 0.982 260 Y HN 0.362 nan 8.280 nan 0.000 0.515 261 E N -0.405 119.929 120.200 0.223 0.000 2.110 261 E HA -0.139 4.212 4.350 0.000 0.000 0.193 261 E C 2.543 179.192 176.600 0.080 0.000 0.988 261 E CA 1.263 57.739 56.400 0.127 0.000 0.804 261 E CB -0.746 29.004 29.700 0.083 0.000 0.745 261 E HN 0.494 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 -0.259 3.701 3.960 0.000 0.000 0.217 262 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 262 G C 1.222 176.088 174.900 -0.056 0.000 1.150 262 G CA 0.529 45.594 45.100 -0.058 0.000 0.776 262 G HN 0.259 nan 8.290 nan 0.000 0.542 263 Y N 0.329 120.655 120.300 0.043 0.000 2.224 263 Y HA -0.086 4.464 4.550 0.000 0.000 0.289 263 Y C 3.004 178.934 175.900 0.049 0.000 1.146 263 Y CA 1.537 59.666 58.100 0.049 0.000 1.182 263 Y CB -0.027 38.465 38.460 0.054 0.000 0.983 263 Y HN 0.098 nan 8.280 nan 0.000 0.524 264 R N 0.812 121.436 120.500 0.207 0.000 2.073 264 R HA -0.236 4.105 4.340 0.000 0.000 0.234 264 R C 2.202 178.557 176.300 0.092 0.000 1.134 264 R CA 2.026 58.203 56.100 0.129 0.000 0.952 264 R CB -0.308 30.053 30.300 0.101 0.000 0.850 264 R HN 0.443 nan 8.270 nan 0.000 0.433 265 E N 0.113 120.357 120.200 0.073 0.000 2.072 265 E HA -0.204 4.147 4.350 0.000 0.000 0.191 265 E C 1.996 178.631 176.600 0.059 0.000 0.985 265 E CA 1.035 57.467 56.400 0.052 0.000 0.801 265 E CB -0.084 29.636 29.700 0.033 0.000 0.750 265 E HN 0.305 nan 8.360 nan 0.000 0.452 266 L N 1.625 122.886 121.223 0.062 0.000 2.046 266 L HA -0.159 4.181 4.340 0.000 0.000 0.208 266 L C 2.286 179.212 176.870 0.095 0.000 1.077 266 L CA 2.037 56.922 54.840 0.074 0.000 0.747 266 L CB -0.615 41.483 42.059 0.064 0.000 0.896 266 L HN 0.006 nan 8.230 nan 0.000 0.432 267 K N 0.005 120.471 120.400 0.110 0.000 2.057 267 K HA -0.160 4.161 4.320 0.000 0.000 0.207 267 K C 2.201 178.840 176.600 0.066 0.000 1.049 267 K CA 1.652 57.992 56.287 0.089 0.000 0.931 267 K CB -0.263 32.289 32.500 0.087 0.000 0.714 267 K HN 0.340 nan 8.250 nan 0.000 0.440 268 R N -0.005 120.534 120.500 0.064 0.000 2.120 268 R HA -0.002 4.338 4.340 0.000 0.000 0.234 268 R C 1.388 177.727 176.300 0.065 0.000 1.123 268 R CA 1.373 57.506 56.100 0.054 0.000 0.975 268 R CB -0.282 30.046 30.300 0.046 0.000 0.866 268 R HN 0.266 nan 8.270 nan 0.000 0.446 269 N N 0.429 119.177 118.700 0.081 0.000 2.412 269 N HA 0.041 4.782 4.740 0.000 0.000 0.184 269 N C 0.016 175.633 175.510 0.179 0.000 1.101 269 N CA 0.318 53.441 53.050 0.122 0.000 0.881 269 N CB 0.191 38.746 38.487 0.113 0.000 0.969 269 N HN 0.130 nan 8.380 nan 0.000 0.459 270 A N 1.971 124.844 122.820 0.088 0.000 2.498 270 A HA 0.304 4.624 4.320 0.000 0.000 0.239 270 A C -2.018 175.518 177.584 -0.080 0.000 1.068 270 A CA -0.752 51.285 52.037 -0.001 0.000 0.766 270 A CB -0.334 18.671 19.000 0.009 0.000 1.003 270 A HN 0.005 nan 8.150 nan 0.000 0.497 271 P HA 0.226 nan 4.420 nan 0.000 0.267 271 P C -0.104 177.134 177.300 -0.103 0.000 1.200 271 P CA 0.432 63.360 63.100 -0.287 0.000 0.772 271 P CB 0.475 31.931 31.700 -0.408 0.000 0.855 272 A N 2.894 125.685 122.820 -0.048 0.000 2.548 272 A HA 0.384 4.704 4.320 0.000 0.000 0.247 272 A C 1.619 179.181 177.584 -0.037 0.000 1.067 272 A CA 0.859 52.881 52.037 -0.026 0.000 0.757 272 A CB -1.433 17.560 19.000 -0.011 0.000 0.996 272 A HN 0.886 nan 8.150 nan 0.000 0.504 273 G N 1.377 110.160 108.800 -0.028 0.000 2.253 273 G HA2 -0.277 3.683 3.960 0.000 0.000 0.251 273 G HA3 -0.277 3.683 3.960 0.000 0.000 0.251 273 G C 0.415 175.294 174.900 -0.034 0.000 0.998 273 G CA 0.537 45.618 45.100 -0.031 0.000 0.621 273 G HN 1.136 nan 8.290 nan 0.000 0.524 274 M N 1.894 121.472 119.600 -0.037 0.000 2.180 274 M HA 0.684 5.164 4.480 0.000 0.000 0.358 274 M C 0.694 177.003 176.300 0.016 0.000 1.233 274 M CA -0.283 55.005 55.300 -0.020 0.000 1.114 274 M CB 0.419 32.991 32.600 -0.047 0.000 1.594 274 M HN 0.252 nan 8.290 nan 0.000 0.467 275 M N 3.819 123.458 119.600 0.064 0.000 2.288 275 M HA 0.446 4.926 4.480 0.000 0.000 0.334 275 M C -0.924 175.448 176.300 0.121 0.000 1.150 275 M CA -0.809 54.535 55.300 0.075 0.000 1.118 275 M CB 1.552 34.191 32.600 0.065 0.000 1.501 275 M HN 0.395 nan 8.290 nan 0.000 0.462 276 V N 1.125 121.080 119.914 0.069 0.000 2.487 276 V HA 0.604 4.724 4.120 0.000 0.000 0.298 276 V C 0.023 176.121 176.094 0.007 0.000 1.028 276 V CA -0.542 61.818 62.300 0.101 0.000 0.860 276 V CB 1.764 33.663 31.823 0.127 0.000 0.991 276 V HN 1.024 nan 8.190 nan 0.000 0.427 277 T N 1.136 115.690 114.554 0.000 0.000 2.887 277 T HA 0.904 5.254 4.350 0.000 0.000 0.292 277 T C -0.486 174.178 174.700 -0.060 0.000 1.087 277 T CA -0.525 61.493 62.100 -0.137 0.000 1.009 277 T CB 2.214 70.840 68.868 -0.403 0.000 1.203 277 T HN 0.886 nan 8.240 nan 0.000 0.518 278 S N -1.753 113.875 115.700 -0.120 0.000 2.660 278 S HA 0.636 5.106 4.470 0.000 0.000 0.264 278 S C 0.391 174.984 174.600 -0.011 0.000 1.131 278 S CA 0.492 58.646 58.200 -0.076 0.000 0.846 278 S CB 0.696 63.645 63.200 -0.418 0.000 1.151 278 S HN 2.470 nan 8.310 nan 0.000 0.486 279 G N 1.266 110.150 108.800 0.140 0.000 2.380 279 G HA2 -0.185 3.775 3.960 0.000 0.000 0.197 279 G HA3 -0.185 3.775 3.960 0.000 0.000 0.197 279 G C 0.723 175.844 174.900 0.368 0.000 1.001 279 G CA 1.082 46.351 45.100 0.280 0.000 0.668 279 G HN 1.063 nan 8.290 nan 0.000 0.483 280 E N 0.041 120.371 120.200 0.216 0.000 2.209 280 E HA -0.172 4.178 4.350 0.000 0.000 0.196 280 E C 1.510 178.151 176.600 0.069 0.000 0.993 280 E CA 1.297 57.746 56.400 0.083 0.000 0.819 280 E CB -0.364 29.264 29.700 -0.119 0.000 0.745 280 E HN 0.590 nan 8.360 nan 0.000 0.477 281 H N -0.331 118.849 119.070 0.183 0.000 2.551 281 H HA 0.182 4.739 4.556 0.000 0.000 0.271 281 H C 0.216 175.495 175.328 -0.082 0.000 0.984 281 H CA 0.049 56.115 56.048 0.029 0.000 1.164 281 H CB 0.184 29.831 29.762 -0.191 0.000 1.437 281 H HN 0.231 nan 8.280 nan 0.000 0.550 282 H N 0.133 119.253 119.070 0.083 0.000 2.547 282 H HA 0.413 4.969 4.556 0.000 0.000 0.362 282 H C 0.594 176.001 175.328 0.131 0.000 1.181 282 H CA 0.209 56.193 56.048 -0.106 0.000 1.376 282 H CB 1.751 31.110 29.762 -0.671 0.000 1.488 282 H HN 0.300 nan 8.280 nan 0.000 0.583 283 G N -0.150 108.786 108.800 0.228 0.000 2.659 283 G HA2 0.468 4.428 3.960 0.000 0.000 0.296 283 G HA3 0.468 4.428 3.960 0.000 0.000 0.296 283 G C -0.824 174.257 174.900 0.302 0.000 1.369 283 G CA -0.240 45.066 45.100 0.343 0.000 0.937 283 G HN 0.924 nan 8.290 nan 0.000 0.485 284 T N -1.453 113.298 114.554 0.327 0.000 0.541 284 T HA -0.190 4.160 4.350 0.000 0.000 0.774 284 T C 0.728 175.629 174.700 0.334 0.000 0.992 284 T CA 0.437 62.683 62.100 0.244 0.000 4.077 284 T CB -0.872 68.076 68.868 0.133 0.000 2.303 284 T HN 1.812 nan 8.240 nan 0.000 0.398 285 L N 2.014 123.373 121.223 0.228 0.000 2.079 285 L HA -0.001 4.339 4.340 0.000 0.000 0.210 285 L C 2.724 179.699 176.870 0.175 0.000 1.081 285 L CA 2.353 57.311 54.840 0.198 0.000 0.752 285 L CB -0.903 41.215 42.059 0.100 0.000 0.896 285 L HN 0.862 nan 8.230 nan 0.000 0.433 286 Q N -0.818 119.047 119.800 0.109 0.000 2.124 286 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 286 Q C 2.374 178.381 176.000 0.011 0.000 0.977 286 Q CA 1.866 57.696 55.803 0.044 0.000 0.850 286 Q CB -0.503 28.247 28.738 0.021 0.000 0.901 286 Q HN 0.501 nan 8.270 nan 0.000 0.429 287 S N -0.220 115.508 115.700 0.046 0.000 2.383 287 S HA -0.063 4.408 4.470 0.000 0.000 0.227 287 S C 1.408 175.903 174.600 -0.176 0.000 1.026 287 S CA 0.847 59.029 58.200 -0.030 0.000 0.981 287 S CB -0.268 62.965 63.200 0.054 0.000 0.818 287 S HN 0.312 nan 8.310 nan 0.000 0.472 288 F N 1.793 121.730 119.950 -0.022 0.000 2.325 288 F HA 0.058 4.585 4.527 0.000 0.000 0.299 288 F C 2.439 178.171 175.800 -0.115 0.000 1.090 288 F CA 0.669 58.620 58.000 -0.081 0.000 1.392 288 F CB -0.216 38.754 39.000 -0.050 0.000 1.053 288 F HN 0.085 nan 8.300 nan 0.000 0.521 289 R N 0.189 120.711 120.500 0.036 0.000 2.073 289 R HA -0.140 4.200 4.340 0.000 0.000 0.234 289 R C 1.849 178.074 176.300 -0.124 0.000 1.134 289 R CA 2.099 58.179 56.100 -0.033 0.000 0.952 289 R CB -0.762 29.517 30.300 -0.035 0.000 0.850 289 R HN 0.163 nan 8.270 nan 0.000 0.433 290 T N 2.090 116.502 114.554 -0.236 0.000 2.777 290 T HA -0.136 4.214 4.350 0.000 0.000 0.266 290 T C 1.741 176.206 174.700 -0.392 0.000 1.040 290 T CA 1.204 63.050 62.100 -0.423 0.000 1.141 290 T CB -0.250 68.137 68.868 -0.802 0.000 0.868 290 T HN 0.161 nan 8.240 nan 0.000 0.444 291 L N 1.573 122.602 121.223 -0.324 0.000 2.046 291 L HA 0.078 4.419 4.340 0.000 0.000 0.208 291 L C 2.621 179.414 176.870 -0.128 0.000 1.077 291 L CA 1.859 56.592 54.840 -0.177 0.000 0.747 291 L CB -1.070 40.737 42.059 -0.420 0.000 0.896 291 L HN 0.227 nan 8.230 nan 0.000 0.432 292 A N -0.930 121.831 122.820 -0.099 0.000 1.940 292 A HA -0.229 4.091 4.320 0.000 0.000 0.219 292 A C 2.134 179.683 177.584 -0.058 0.000 1.176 292 A CA 1.803 53.803 52.037 -0.062 0.000 0.631 292 A CB -0.657 18.321 19.000 -0.036 0.000 0.814 292 A HN 0.622 nan 8.150 nan 0.000 0.446 293 E N -0.444 119.714 120.200 -0.070 0.000 2.478 293 E HA -0.089 4.261 4.350 0.000 0.000 0.198 293 E C 1.796 178.380 176.600 -0.026 0.000 1.046 293 E CA 1.035 57.403 56.400 -0.053 0.000 0.870 293 E CB -0.223 29.435 29.700 -0.070 0.000 0.818 293 E HN 0.878 nan 8.360 nan 0.000 0.527 294 T N -3.269 111.279 114.554 -0.010 0.000 3.055 294 T HA 0.083 4.433 4.350 0.000 0.000 0.265 294 T C 1.628 176.350 174.700 0.036 0.000 1.111 294 T CA 0.625 62.752 62.100 0.046 0.000 1.118 294 T CB 0.297 69.234 68.868 0.115 0.000 0.909 294 T HN 0.247 nan 8.240 nan 0.000 0.501 295 G N 2.012 110.814 108.800 0.003 0.000 2.175 295 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 295 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 295 G C 0.154 175.051 174.900 -0.005 0.000 0.982 295 G CA -0.128 44.973 45.100 0.000 0.000 0.641 295 G HN 1.079 nan 8.290 nan 0.000 0.527 296 I N -1.779 118.780 120.570 -0.017 0.000 2.892 296 I HA 0.303 4.473 4.170 0.000 0.000 0.287 296 I C 1.149 177.229 176.117 -0.060 0.000 1.205 296 I CA 0.132 61.411 61.300 -0.035 0.000 1.409 296 I CB 0.436 38.379 38.000 -0.094 0.000 1.367 296 I HN -0.028 nan 8.210 nan 0.000 0.597 297 D N 4.462 124.822 120.400 -0.066 0.000 2.123 297 D HA 0.104 4.744 4.640 0.000 0.000 0.200 297 D C 0.515 176.738 176.300 -0.128 0.000 0.976 297 D CA 1.694 55.644 54.000 -0.085 0.000 0.831 297 D CB 0.283 41.038 40.800 -0.074 0.000 0.974 297 D HN 0.477 nan 8.370 nan 0.000 0.469 298 I N 0.726 121.187 120.570 -0.180 0.000 2.569 298 I HA 0.218 4.389 4.170 0.000 0.000 0.290 298 I C -0.478 175.531 176.117 -0.179 0.000 1.088 298 I CA -0.503 60.667 61.300 -0.216 0.000 1.047 298 I CB 2.489 40.275 38.000 -0.357 0.000 1.237 298 I HN -0.306 nan 8.210 nan 0.000 0.421 299 M N 5.305 124.839 119.600 -0.110 0.000 2.264 299 M HA 0.381 4.861 4.480 0.000 0.000 0.352 299 M C -0.555 175.749 176.300 0.006 0.000 1.173 299 M CA -0.327 54.969 55.300 -0.007 0.000 1.075 299 M CB 1.422 34.082 32.600 0.100 0.000 1.621 299 M HN 0.502 nan 8.290 nan 0.000 0.457 300 Q N 3.290 123.146 119.800 0.093 0.000 2.773 300 Q HA 0.293 4.633 4.340 0.000 0.000 0.373 300 Q C -2.386 173.723 176.000 0.182 0.000 0.940 300 Q CA -1.733 54.133 55.803 0.106 0.000 1.015 300 Q CB 0.412 29.216 28.738 0.110 0.000 1.349 300 Q HN 0.360 nan 8.270 nan 0.000 0.413 301 P HA -0.101 nan 4.420 nan 0.000 0.269 301 P C -0.592 176.759 177.300 0.085 0.000 1.209 301 P CA 0.180 63.383 63.100 0.171 0.000 0.776 301 P CB 1.094 32.689 31.700 -0.176 0.000 0.876 302 D N 1.822 122.253 120.400 0.051 0.000 2.232 302 D HA 0.070 4.710 4.640 0.000 0.000 0.242 302 D C 1.307 177.576 176.300 -0.051 0.000 1.093 302 D CA -0.543 53.375 54.000 -0.136 0.000 0.845 302 D CB 1.551 41.904 40.800 -0.744 0.000 1.124 302 D HN -0.027 nan 8.370 nan 0.000 0.467 303 V N 3.964 123.864 119.914 -0.024 0.000 2.469 303 V HA -0.148 3.972 4.120 0.000 0.000 0.251 303 V C 2.255 178.351 176.094 0.003 0.000 1.064 303 V CA 2.072 64.377 62.300 0.009 0.000 1.066 303 V CB -0.515 31.326 31.823 0.031 0.000 0.667 303 V HN 0.758 nan 8.190 nan 0.000 0.461 304 G N -2.279 106.492 108.800 -0.048 0.000 2.985 304 G HA2 -0.069 3.892 3.960 0.000 0.000 0.209 304 G HA3 -0.069 3.892 3.960 0.000 0.000 0.209 304 G C 0.916 176.019 174.900 0.339 0.000 1.165 304 G CA 0.054 45.169 45.100 0.025 0.000 0.776 304 G HN 0.572 nan 8.290 nan 0.000 0.541 305 W N -0.890 120.474 121.300 0.106 0.000 2.942 305 W HA 0.187 4.847 4.660 0.000 0.000 0.260 305 W C 2.212 178.809 176.519 0.129 0.000 1.101 305 W CA -0.472 56.937 57.345 0.107 0.000 1.436 305 W CB -1.227 28.294 29.460 0.103 0.000 0.883 305 W HN 0.249 nan 8.180 nan 0.000 0.646 306 C N -0.151 119.358 119.300 0.349 0.000 2.481 306 C HA 0.565 5.025 4.460 0.000 0.000 0.275 306 C C 1.938 177.084 174.990 0.261 0.000 1.419 306 C CA 1.143 60.357 59.018 0.327 0.000 1.773 306 C CB -0.777 27.086 27.740 0.206 0.000 1.862 306 C HN 0.493 nan 8.230 nan 0.000 0.530 307 G N -1.041 107.895 108.800 0.227 0.000 2.935 307 G HA2 0.462 4.422 3.960 0.000 0.000 0.213 307 G HA3 0.462 4.422 3.960 0.000 0.000 0.213 307 G C 0.631 175.705 174.900 0.290 0.000 0.984 307 G CA 0.465 45.720 45.100 0.258 0.000 0.790 307 G HN 2.180 nan 8.290 nan 0.000 0.538 308 G N -1.023 107.878 108.800 0.168 0.000 2.434 308 G HA2 0.246 4.206 3.960 0.000 0.000 0.671 308 G HA3 0.246 4.206 3.960 0.000 0.000 0.671 308 G C 0.511 175.446 174.900 0.059 0.000 1.280 308 G CA 0.009 45.179 45.100 0.117 0.000 0.975 308 G HN 1.422 nan 8.290 nan 0.000 0.510 309 L N 0.182 121.443 121.223 0.063 0.000 2.046 309 L HA 0.099 4.439 4.340 0.000 0.000 0.208 309 L C 2.958 179.799 176.870 -0.048 0.000 1.077 309 L CA 3.559 58.383 54.840 -0.026 0.000 0.747 309 L CB -1.010 40.937 42.059 -0.187 0.000 0.896 309 L HN 0.828 nan 8.230 nan 0.000 0.432 310 T N -0.929 113.637 114.554 0.020 0.000 2.699 310 T HA -0.193 4.157 4.350 0.000 0.000 0.268 310 T C 1.698 176.343 174.700 -0.093 0.000 1.036 310 T CA 2.103 64.183 62.100 -0.032 0.000 1.147 310 T CB -0.511 68.170 68.868 -0.312 0.000 0.862 310 T HN 0.471 nan 8.240 nan 0.000 0.446 311 T N 2.044 116.541 114.554 -0.095 0.000 2.812 311 T HA 0.049 4.399 4.350 0.000 0.000 0.264 311 T C 1.898 176.559 174.700 -0.064 0.000 1.042 311 T CA 0.610 62.706 62.100 -0.006 0.000 1.140 311 T CB -0.427 68.502 68.868 0.101 0.000 0.870 311 T HN 0.136 nan 8.240 nan 0.000 0.445 312 L N 1.710 122.903 121.223 -0.051 0.000 2.043 312 L HA -0.078 4.263 4.340 0.000 0.000 0.212 312 L C 2.360 179.202 176.870 -0.047 0.000 1.075 312 L CA 1.607 56.414 54.840 -0.056 0.000 0.752 312 L CB -0.786 41.301 42.059 0.047 0.000 0.891 312 L HN 0.075 nan 8.230 nan 0.000 0.432 313 V N -0.188 119.742 119.914 0.026 0.000 2.407 313 V HA -0.275 3.845 4.120 0.000 0.000 0.248 313 V C 2.478 178.482 176.094 -0.150 0.000 1.055 313 V CA 2.049 64.349 62.300 -0.001 0.000 1.049 313 V CB -0.735 31.129 31.823 0.067 0.000 0.662 313 V HN 0.540 nan 8.190 nan 0.000 0.455 314 E N -0.019 120.118 120.200 -0.103 0.000 2.072 314 E HA -0.132 4.218 4.350 0.000 0.000 0.190 314 E C 2.193 178.696 176.600 -0.161 0.000 0.982 314 E CA 1.256 57.595 56.400 -0.102 0.000 0.803 314 E CB -0.175 29.499 29.700 -0.043 0.000 0.755 314 E HN 0.547 nan 8.360 nan 0.000 0.453 315 I N 1.404 121.844 120.570 -0.216 0.000 2.286 315 I HA -0.263 3.907 4.170 0.000 0.000 0.248 315 I C 2.566 178.502 176.117 -0.303 0.000 1.115 315 I CA 0.890 62.019 61.300 -0.284 0.000 1.392 315 I CB -0.316 37.383 38.000 -0.503 0.000 1.065 315 I HN 0.078 nan 8.210 nan 0.000 0.418 316 A N 0.791 123.359 122.820 -0.421 0.000 1.902 316 A HA -0.167 4.154 4.320 0.000 0.000 0.217 316 A C 2.545 179.874 177.584 -0.424 0.000 1.181 316 A CA 1.891 53.569 52.037 -0.600 0.000 0.623 316 A CB -0.763 17.395 19.000 -1.404 0.000 0.818 316 A HN 0.434 nan 8.150 nan 0.000 0.443 317 A N -0.493 122.129 122.820 -0.329 0.000 1.898 317 A HA 0.029 4.350 4.320 0.000 0.000 0.216 317 A C 2.116 179.609 177.584 -0.151 0.000 1.181 317 A CA 1.639 53.551 52.037 -0.208 0.000 0.620 317 A CB -0.610 18.302 19.000 -0.147 0.000 0.819 317 A HN 0.738 nan 8.150 nan 0.000 0.442 318 L N 0.036 121.175 121.223 -0.140 0.000 1.989 318 L HA -0.108 4.232 4.340 0.000 0.000 0.211 318 L C 2.617 179.428 176.870 -0.099 0.000 1.071 318 L CA 2.505 57.287 54.840 -0.096 0.000 0.749 318 L CB -0.969 41.047 42.059 -0.072 0.000 0.890 318 L HN 0.325 nan 8.230 nan 0.000 0.431 319 A N -0.606 122.137 122.820 -0.128 0.000 1.902 319 A HA -0.268 4.052 4.320 0.000 0.000 0.217 319 A C 2.478 179.993 177.584 -0.115 0.000 1.181 319 A CA 2.012 53.977 52.037 -0.119 0.000 0.623 319 A CB -0.698 18.214 19.000 -0.146 0.000 0.818 319 A HN 0.550 nan 8.150 nan 0.000 0.443 320 K N 0.397 120.713 120.400 -0.140 0.000 2.097 320 K HA -0.164 4.157 4.320 0.000 0.000 0.206 320 K C 2.254 178.805 176.600 -0.082 0.000 1.049 320 K CA 1.781 57.999 56.287 -0.115 0.000 0.933 320 K CB -0.216 32.202 32.500 -0.136 0.000 0.717 320 K HN 0.608 nan 8.250 nan 0.000 0.442 321 S N 0.349 116.002 115.700 -0.079 0.000 2.419 321 S HA -0.128 4.342 4.470 0.000 0.000 0.233 321 S C 1.626 176.197 174.600 -0.049 0.000 1.016 321 S CA 0.820 58.985 58.200 -0.058 0.000 0.974 321 S CB -0.227 62.941 63.200 -0.054 0.000 0.786 321 S HN 0.358 nan 8.310 nan 0.000 0.492 322 R N 0.586 121.053 120.500 -0.055 0.000 2.359 322 R HA 0.319 4.659 4.340 0.000 0.000 0.231 322 R C 1.328 177.601 176.300 -0.045 0.000 0.913 322 R CA 0.345 56.417 56.100 -0.047 0.000 1.075 322 R CB -0.062 30.209 30.300 -0.048 0.000 1.087 322 R HN 0.548 nan 8.270 nan 0.000 0.515 323 G N 1.536 110.306 108.800 -0.049 0.000 2.176 323 G HA2 -0.309 3.651 3.960 0.000 0.000 0.252 323 G HA3 -0.309 3.651 3.960 0.000 0.000 0.252 323 G C -0.129 174.741 174.900 -0.050 0.000 1.024 323 G CA 0.209 45.283 45.100 -0.044 0.000 0.755 323 G HN 0.364 nan 8.290 nan 0.000 0.507 324 Q N -1.267 118.493 119.800 -0.066 0.000 2.333 324 Q HA 0.808 5.149 4.340 0.000 0.000 0.266 324 Q C 0.392 176.333 176.000 -0.100 0.000 1.053 324 Q CA -1.023 54.734 55.803 -0.076 0.000 0.890 324 Q CB 1.541 30.233 28.738 -0.078 0.000 1.337 324 Q HN 0.313 nan 8.270 nan 0.000 0.474 325 L N 0.315 121.468 121.223 -0.117 0.000 2.352 325 L HA 0.653 4.993 4.340 0.000 0.000 0.269 325 L C -0.681 176.085 176.870 -0.173 0.000 1.034 325 L CA -1.074 53.674 54.840 -0.153 0.000 0.806 325 L CB 1.436 43.385 42.059 -0.184 0.000 1.244 325 L HN 0.249 nan 8.230 nan 0.000 0.447 326 V N 2.294 122.099 119.914 -0.182 0.000 2.483 326 V HA 0.396 4.516 4.120 0.000 0.000 0.297 326 V C -0.464 175.541 176.094 -0.148 0.000 1.027 326 V CA -0.507 61.699 62.300 -0.157 0.000 0.855 326 V CB 2.191 33.913 31.823 -0.167 0.000 0.995 326 V HN 0.438 nan 8.190 nan 0.000 0.424 327 V N 7.063 126.893 119.914 -0.140 0.000 2.385 327 V HA 0.338 4.459 4.120 0.000 0.000 0.277 327 V C -2.461 173.645 176.094 0.020 0.000 1.012 327 V CA -1.815 60.423 62.300 -0.103 0.000 0.832 327 V CB 1.613 33.334 31.823 -0.171 0.000 1.028 327 V HN 0.692 nan 8.190 nan 0.000 0.436 328 P HA -0.013 nan 4.420 nan 0.000 0.267 328 P C -0.326 177.036 177.300 0.103 0.000 1.201 328 P CA 0.170 63.313 63.100 0.071 0.000 0.775 328 P CB 0.291 32.028 31.700 0.062 0.000 0.854 329 H N 2.459 121.517 119.070 -0.021 0.000 2.668 329 H HA 0.242 4.799 4.556 0.000 0.000 0.303 329 H C 1.307 176.525 175.328 -0.182 0.000 1.074 329 H CA 0.756 56.758 56.048 -0.077 0.000 1.406 329 H CB -0.129 29.550 29.762 -0.139 0.000 1.442 329 H HN 0.706 nan 8.280 nan 0.000 0.482 330 G N 4.178 112.626 108.800 -0.587 0.000 2.698 330 G HA2 -0.438 3.522 3.960 0.000 0.000 0.337 330 G HA3 -0.438 3.522 3.960 0.000 0.000 0.337 330 G C 0.789 175.601 174.900 -0.147 0.000 1.286 330 G CA 1.948 46.763 45.100 -0.474 0.000 1.000 330 G HN 1.234 nan 8.290 nan 0.000 0.547 331 S N -1.840 113.862 115.700 0.004 0.000 2.691 331 S HA -0.246 4.225 4.470 0.000 0.000 0.262 331 S C 1.732 176.352 174.600 0.034 0.000 1.284 331 S CA 2.032 60.338 58.200 0.176 0.000 1.372 331 S CB -1.743 61.531 63.200 0.123 0.000 1.693 331 S HN 2.711 nan 8.310 nan 0.000 0.647 332 S N -0.345 115.176 115.700 -0.298 0.000 3.927 332 S HA -0.373 4.097 4.470 0.000 0.000 0.618 332 S C 1.486 175.508 174.600 -0.962 0.000 2.201 332 S CA 3.455 61.351 58.200 -0.506 0.000 4.160 332 S CB -1.319 61.721 63.200 -0.268 0.000 0.266 332 S HN 1.810 nan 8.310 nan 0.000 0.760 333 V N 0.035 119.590 119.914 -0.598 0.000 2.568 333 V HA -0.102 4.018 4.120 0.000 0.000 0.253 333 V C 1.957 177.910 176.094 -0.235 0.000 1.072 333 V CA 2.665 64.783 62.300 -0.304 0.000 1.084 333 V CB -1.617 30.131 31.823 -0.126 0.000 0.676 333 V HN 0.737 nan 8.190 nan 0.000 0.469 334 Y N 1.226 121.389 120.300 -0.228 0.000 2.352 334 Y HA -0.033 4.518 4.550 0.000 0.000 0.292 334 Y C 3.081 178.916 175.900 -0.108 0.000 1.136 334 Y CA 1.364 59.208 58.100 -0.427 0.000 1.227 334 Y CB -0.860 37.322 38.460 -0.463 0.000 0.991 334 Y HN 0.404 nan 8.280 nan 0.000 0.545 335 S N -1.309 114.383 115.700 -0.013 0.000 2.412 335 S HA -0.096 4.374 4.470 0.000 0.000 0.223 335 S C 1.676 176.311 174.600 0.059 0.000 1.048 335 S CA 0.654 58.864 58.200 0.016 0.000 0.954 335 S CB -0.470 62.739 63.200 0.015 0.000 0.840 335 S HN 0.592 nan 8.310 nan 0.000 0.503 336 H N 0.278 119.389 119.070 0.069 0.000 2.289 336 H HA -0.130 4.426 4.556 0.000 0.000 0.294 336 H C 2.099 177.360 175.328 -0.111 0.000 1.095 336 H CA 2.002 58.041 56.048 -0.014 0.000 1.256 336 H CB -0.379 29.398 29.762 0.026 0.000 1.359 336 H HN 0.492 nan 8.280 nan 0.000 0.487 337 H N -0.187 118.975 119.070 0.153 0.000 2.489 337 H HA -0.030 4.526 4.556 0.000 0.000 0.293 337 H C 2.231 177.517 175.328 -0.070 0.000 1.066 337 H CA 0.843 56.953 56.048 0.104 0.000 1.305 337 H CB 0.142 30.029 29.762 0.208 0.000 1.386 337 H HN 0.471 nan 8.280 nan 0.000 0.551 338 A N 0.728 123.498 122.820 -0.083 0.000 1.862 338 A HA -0.053 4.268 4.320 0.000 0.000 0.211 338 A C 2.628 179.547 177.584 -1.108 0.000 1.220 338 A CA 1.145 52.881 52.037 -0.502 0.000 0.616 338 A CB -0.868 17.922 19.000 -0.349 0.000 0.878 338 A HN 0.252 nan 8.150 nan 0.000 0.453 339 V N -1.372 118.091 119.914 -0.752 0.000 2.720 339 V HA -0.134 3.987 4.120 0.000 0.000 0.256 339 V C 2.087 177.943 176.094 -0.397 0.000 1.082 339 V CA 1.895 63.827 62.300 -0.612 0.000 1.101 339 V CB -0.819 30.892 31.823 -0.187 0.000 0.693 339 V HN 0.466 nan 8.190 nan 0.000 0.479 340 I N 1.955 122.317 120.570 -0.347 0.000 2.916 340 I HA -0.133 4.037 4.170 0.000 0.000 0.267 340 I C 2.176 178.159 176.117 -0.222 0.000 1.263 340 I CA 1.661 62.787 61.300 -0.290 0.000 1.471 340 I CB 0.001 37.766 38.000 -0.392 0.000 1.089 340 I HN 0.658 nan 8.210 nan 0.000 0.468 341 T N -2.635 111.761 114.554 -0.262 0.000 3.054 341 T HA 0.164 4.514 4.350 0.000 0.000 0.255 341 T C 0.269 175.024 174.700 0.092 0.000 1.035 341 T CA -0.336 61.709 62.100 -0.093 0.000 0.941 341 T CB -0.225 68.604 68.868 -0.066 0.000 1.026 341 T HN -0.053 nan 8.240 nan 0.000 0.533 342 F N 3.512 123.430 119.950 -0.054 0.000 2.405 342 F HA 0.408 4.936 4.527 0.000 0.000 0.355 342 F C 1.933 177.692 175.800 -0.068 0.000 1.121 342 F CA -1.735 56.227 58.000 -0.064 0.000 1.112 342 F CB 1.183 40.134 39.000 -0.082 0.000 1.126 342 F HN 0.162 nan 8.300 nan 0.000 0.481 343 T N -1.747 112.885 114.554 0.130 0.000 2.915 343 T HA -0.178 4.172 4.350 0.000 0.000 0.269 343 T C 1.002 175.713 174.700 0.020 0.000 1.071 343 T CA 1.177 63.306 62.100 0.049 0.000 1.132 343 T CB -0.317 68.564 68.868 0.023 0.000 0.878 343 T HN 0.496 nan 8.240 nan 0.000 0.479 344 N N 0.839 119.541 118.700 0.003 0.000 2.327 344 N HA 0.073 4.813 4.740 0.000 0.000 0.231 344 N C -0.633 174.833 175.510 -0.075 0.000 1.130 344 N CA -0.310 52.709 53.050 -0.051 0.000 0.845 344 N CB 0.085 38.513 38.487 -0.098 0.000 1.073 344 N HN 0.248 nan 8.380 nan 0.000 0.496 345 T N 2.076 116.612 114.554 -0.031 0.000 3.410 345 T HA 0.252 4.602 4.350 0.000 0.000 0.328 345 T C -1.970 172.644 174.700 -0.143 0.000 1.567 345 T CA -0.897 61.137 62.100 -0.111 0.000 1.626 345 T CB 1.904 70.795 68.868 0.040 0.000 0.939 345 T HN 0.091 nan 8.240 nan 0.000 0.656 346 P HA 0.025 nan 4.420 nan 0.000 0.230 346 P C -0.013 177.379 177.300 0.154 0.000 1.158 346 P CA 0.647 63.759 63.100 0.020 0.000 0.769 346 P CB -0.135 31.658 31.700 0.155 0.000 0.807 347 F N -3.531 116.472 119.950 0.088 0.000 2.713 347 F HA 0.716 5.243 4.527 0.001 0.000 0.311 347 F C -0.819 175.014 175.800 0.055 0.000 1.141 347 F CA -1.294 56.750 58.000 0.074 0.000 0.939 347 F CB 0.497 39.674 39.000 0.295 0.000 1.325 347 F HN -0.448 nan 8.300 nan 0.000 0.453 348 S N -0.464 115.313 115.700 0.128 0.000 2.709 348 S HA 0.509 4.979 4.470 0.000 0.000 0.302 348 S C -1.560 173.149 174.600 0.182 0.000 1.127 348 S CA -0.921 57.303 58.200 0.040 0.000 0.905 348 S CB 2.154 65.164 63.200 -0.316 0.000 1.151 348 S HN 0.819 nan 8.310 nan 0.000 0.510 349 E N 0.371 120.632 120.200 0.102 0.000 2.204 349 E HA 0.486 4.836 4.350 0.000 0.000 0.276 349 E C -1.808 174.852 176.600 0.099 0.000 0.974 349 E CA -0.498 55.708 56.400 -0.323 0.000 0.815 349 E CB 0.866 30.359 29.700 -0.344 0.000 1.119 349 E HN 0.453 nan 8.360 nan 0.000 0.393 350 F N 5.940 125.760 119.950 -0.215 0.000 2.500 350 F HA 0.314 4.842 4.527 0.000 0.000 0.349 350 F C -1.594 174.041 175.800 -0.276 0.000 1.127 350 F CA -1.081 56.799 58.000 -0.200 0.000 0.998 350 F CB 0.992 39.859 39.000 -0.223 0.000 1.237 350 F HN 0.405 nan 8.300 nan 0.000 0.439 351 L N 7.373 128.175 121.223 -0.702 0.000 2.283 351 L HA 0.371 4.711 4.340 0.000 0.000 0.287 351 L C -0.293 176.298 176.870 -0.464 0.000 1.073 351 L CA -0.305 54.262 54.840 -0.455 0.000 0.822 351 L CB 0.396 42.191 42.059 -0.440 0.000 1.186 351 L HN 0.513 nan 8.230 nan 0.000 0.436 352 M N 4.532 124.029 119.600 -0.173 0.000 2.408 352 M HA -0.008 4.473 4.480 0.000 0.000 0.363 352 M C 1.242 177.761 176.300 0.365 0.000 1.636 352 M CA 0.597 55.923 55.300 0.043 0.000 1.029 352 M CB 0.044 32.627 32.600 -0.029 0.000 2.068 352 M HN 0.793 nan 8.290 nan 0.000 0.466 353 T N -1.306 113.378 114.554 0.215 0.000 3.060 353 T HA 0.052 4.402 4.350 0.000 0.000 0.249 353 T C 0.929 175.877 174.700 0.414 0.000 1.079 353 T CA -0.132 62.166 62.100 0.331 0.000 1.013 353 T CB 0.134 69.099 68.868 0.162 0.000 0.975 353 T HN 0.586 nan 8.240 nan 0.000 0.518 354 S N 2.823 118.687 115.700 0.273 0.000 2.516 354 S HA 0.202 4.672 4.470 0.000 0.000 0.282 354 S C -1.472 173.127 174.600 -0.001 0.000 1.286 354 S CA -1.244 57.043 58.200 0.145 0.000 1.066 354 S CB 0.892 64.164 63.200 0.119 0.000 0.884 354 S HN 0.031 nan 8.310 nan 0.000 0.491 355 P HA -0.145 nan 4.420 nan 0.000 0.216 355 P C 0.499 177.718 177.300 -0.135 0.000 1.154 355 P CA 1.418 64.187 63.100 -0.553 0.000 0.865 355 P CB 0.020 31.596 31.700 -0.206 0.000 0.789 356 D N -3.057 117.330 120.400 -0.022 0.000 2.462 356 D HA 0.045 4.685 4.640 0.000 0.000 0.221 356 D C -0.135 176.151 176.300 -0.024 0.000 1.173 356 D CA -0.600 53.410 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 0.069 nan 8.370 nan 0.000 0.499 357 C N 0.914 120.190 119.300 -0.040 0.000 4.356 357 C HA -0.159 4.302 4.460 0.000 0.000 0.296 357 C C 1.893 176.856 174.990 -0.044 0.000 1.424 357 C CA 0.958 59.911 59.018 -0.108 0.000 2.000 357 C CB -3.306 24.248 27.740 -0.309 0.000 1.262 357 C HN 0.624 nan 8.230 nan 0.000 0.789 358 S N -1.452 114.247 115.700 -0.002 0.000 2.512 358 S HA 0.294 4.765 4.470 0.000 0.000 0.216 358 S C 0.457 175.076 174.600 0.032 0.000 1.006 358 S CA 0.803 59.008 58.200 0.008 0.000 0.915 358 S CB 0.370 63.572 63.200 0.002 0.000 0.824 358 S HN 1.095 nan 8.310 nan 0.000 0.497 359 T N -0.897 113.691 114.554 0.056 0.000 2.887 359 T HA 0.646 4.997 4.350 0.000 0.000 0.292 359 T C -0.305 174.467 174.700 0.120 0.000 1.087 359 T CA -0.990 61.151 62.100 0.069 0.000 1.009 359 T CB 1.089 69.992 68.868 0.060 0.000 1.203 359 T HN 0.113 nan 8.240 nan 0.000 0.518 360 L N 1.243 122.525 121.223 0.099 0.000 2.934 360 L HA 0.355 4.695 4.340 0.000 0.000 0.233 360 L C 1.265 178.252 176.870 0.195 0.000 1.358 360 L CA -0.629 54.287 54.840 0.127 0.000 1.233 360 L CB -0.422 41.618 42.059 -0.032 0.000 1.594 360 L HN 0.577 nan 8.230 nan 0.000 0.439 361 R N 2.907 123.538 120.500 0.219 0.000 2.538 361 R HA 0.095 4.436 4.340 0.000 0.000 0.282 361 R C -2.051 174.407 176.300 0.262 0.000 1.009 361 R CA -1.179 55.036 56.100 0.193 0.000 1.063 361 R CB 0.510 30.912 30.300 0.170 0.000 0.945 361 R HN 0.032 nan 8.270 nan 0.000 0.414 362 P HA -0.093 nan 4.420 nan 0.000 0.266 362 P C -0.275 177.089 177.300 0.107 0.000 1.193 362 P CA 0.091 63.317 63.100 0.210 0.000 0.770 362 P CB 0.744 32.541 31.700 0.160 0.000 0.836 363 Q N 1.946 121.743 119.800 -0.005 0.000 2.133 363 Q HA -0.173 4.168 4.340 0.000 0.000 0.208 363 Q C 0.588 176.409 176.000 -0.297 0.000 0.991 363 Q CA 2.176 57.782 55.803 -0.328 0.000 0.867 363 Q CB -0.537 27.888 28.738 -0.522 0.000 0.911 363 Q HN 0.461 nan 8.270 nan 0.000 0.417 364 F N 0.158 120.135 119.950 0.046 0.000 2.772 364 F HA 0.268 4.795 4.527 0.000 0.000 0.302 364 F C -0.332 175.498 175.800 0.049 0.000 1.136 364 F CA -1.268 56.744 58.000 0.021 0.000 1.322 364 F CB -0.226 38.793 39.000 0.032 0.000 0.967 364 F HN -0.030 nan 8.300 nan 0.000 0.513 365 D N 2.806 123.328 120.400 0.203 0.000 2.533 365 D HA -0.021 4.619 4.640 0.000 0.000 0.236 365 D C -1.802 174.583 176.300 0.142 0.000 1.137 365 D CA -0.594 53.501 54.000 0.158 0.000 0.867 365 D CB 1.001 41.881 40.800 0.133 0.000 1.170 365 D HN 0.050 nan 8.370 nan 0.000 0.474 366 P HA 0.140 nan 4.420 nan 0.000 0.290 366 P C 0.839 178.197 177.300 0.096 0.000 1.519 366 P CA -0.269 62.893 63.100 0.103 0.000 1.189 366 P CB 0.217 31.962 31.700 0.075 0.000 1.569 367 I N -0.123 120.515 120.570 0.113 0.000 2.614 367 I HA -0.033 4.137 4.170 0.000 0.000 0.258 367 I C 0.240 176.436 176.117 0.132 0.000 1.189 367 I CA 0.954 62.310 61.300 0.093 0.000 1.462 367 I CB -0.200 37.851 38.000 0.085 0.000 1.092 367 I HN -0.141 nan 8.210 nan 0.000 0.442 368 L N 1.172 122.509 121.223 0.189 0.000 2.287 368 L HA 0.363 4.703 4.340 0.000 0.000 0.287 368 L C -0.462 176.512 176.870 0.172 0.000 1.022 368 L CA -0.265 54.716 54.840 0.236 0.000 0.814 368 L CB 1.119 43.343 42.059 0.275 0.000 1.217 368 L HN -0.074 nan 8.230 nan 0.000 0.420 369 L N 4.147 125.462 121.223 0.154 0.000 2.349 369 L HA 0.244 4.584 4.340 0.000 0.000 0.275 369 L C 0.300 177.244 176.870 0.125 0.000 1.115 369 L CA -0.415 54.490 54.840 0.109 0.000 0.820 369 L CB 0.343 42.446 42.059 0.073 0.000 1.135 369 L HN 0.660 nan 8.230 nan 0.000 0.445 370 D N 1.211 121.672 120.400 0.100 0.000 2.772 370 D HA -0.197 4.444 4.640 0.000 0.000 0.233 370 D C 0.314 176.682 176.300 0.114 0.000 1.143 370 D CA 0.876 54.934 54.000 0.096 0.000 0.700 370 D CB -0.561 40.295 40.800 0.093 0.000 1.076 370 D HN 0.677 nan 8.370 nan 0.000 0.430 371 E N 1.375 121.650 120.200 0.124 0.000 2.299 371 E HA 0.169 4.519 4.350 0.000 0.000 0.272 371 E C -1.934 174.738 176.600 0.119 0.000 1.043 371 E CA -1.274 55.209 56.400 0.137 0.000 0.895 371 E CB 0.820 30.615 29.700 0.158 0.000 1.011 371 E HN 0.031 nan 8.360 nan 0.000 0.432 372 P HA 0.035 nan 4.420 nan 0.000 0.274 372 P C -0.751 176.591 177.300 0.070 0.000 1.231 372 P CA -0.278 62.873 63.100 0.086 0.000 0.790 372 P CB 1.045 32.800 31.700 0.091 0.000 0.951 373 V N -1.603 118.296 119.914 -0.026 0.000 3.040 373 V HA 0.615 4.735 4.120 0.000 0.000 0.312 373 V C -2.880 173.032 176.094 -0.305 0.000 1.115 373 V CA -3.070 59.147 62.300 -0.139 0.000 0.998 373 V CB 1.152 32.916 31.823 -0.099 0.000 1.042 373 V HN 0.278 nan 8.190 nan 0.000 0.433 374 P HA 0.304 nan 4.420 nan 0.000 0.266 374 P C -0.836 176.216 177.300 -0.412 0.000 1.195 374 P CA 0.074 62.838 63.100 -0.560 0.000 0.768 374 P CB 0.772 31.953 31.700 -0.865 0.000 0.838 375 V N 3.917 123.654 119.914 -0.296 0.000 2.378 375 V HA 0.261 4.382 4.120 0.000 0.000 0.288 375 V C 0.603 176.549 176.094 -0.248 0.000 1.016 375 V CA -0.362 61.799 62.300 -0.232 0.000 0.840 375 V CB 0.671 32.406 31.823 -0.146 0.000 0.994 375 V HN 0.762 nan 8.190 nan 0.000 0.431 376 N N 4.294 122.826 118.700 -0.279 0.000 2.735 376 N HA -0.198 4.542 4.740 0.000 0.000 0.248 376 N C 0.969 176.263 175.510 -0.359 0.000 1.083 376 N CA 1.746 54.636 53.050 -0.267 0.000 0.703 376 N CB -1.032 37.355 38.487 -0.166 0.000 1.005 376 N HN 1.686 nan 8.380 nan 0.000 0.550 377 G N -1.289 107.130 108.800 -0.635 0.000 2.153 377 G HA2 -0.343 3.617 3.960 0.000 0.000 0.252 377 G HA3 -0.343 3.617 3.960 0.000 0.000 0.252 377 G C 0.111 174.869 174.900 -0.238 0.000 0.994 377 G CA 0.841 45.452 45.100 -0.815 0.000 0.698 377 G HN 0.782 nan 8.290 nan 0.000 0.521 378 R N -1.291 119.116 120.500 -0.156 0.000 2.774 378 R HA 0.775 5.116 4.340 0.000 0.000 0.272 378 R C -0.666 175.647 176.300 0.021 0.000 1.000 378 R CA -0.956 55.171 56.100 0.045 0.000 0.906 378 R CB 1.686 31.974 30.300 -0.020 0.000 1.227 378 R HN 0.135 nan 8.270 nan 0.000 0.468 379 I N 1.637 122.266 120.570 0.099 0.000 2.439 379 I HA 0.221 4.392 4.170 0.000 0.000 0.283 379 I C -0.285 175.806 176.117 -0.042 0.000 1.023 379 I CA -0.683 60.618 61.300 0.002 0.000 1.100 379 I CB 1.415 39.389 38.000 -0.044 0.000 1.238 379 I HN 0.498 nan 8.210 nan 0.000 0.445 380 H N 6.860 125.869 119.070 -0.102 0.000 2.707 380 H HA 0.080 4.636 4.556 0.000 0.000 0.359 380 H C 0.828 176.066 175.328 -0.151 0.000 1.113 380 H CA 0.407 56.388 56.048 -0.112 0.000 1.422 380 H CB 1.539 31.252 29.762 -0.082 0.000 1.443 380 H HN 0.681 nan 8.280 nan 0.000 0.591 381 K N 1.379 121.427 120.400 -0.587 0.000 2.211 381 K HA -0.158 4.162 4.320 0.000 0.000 0.204 381 K C 1.765 178.276 176.600 -0.148 0.000 1.047 381 K CA 1.686 57.690 56.287 -0.470 0.000 0.935 381 K CB -0.084 32.078 32.500 -0.562 0.000 0.728 381 K HN 0.463 nan 8.250 nan 0.000 0.452 382 S N 0.979 116.778 115.700 0.166 0.000 2.419 382 S HA -0.087 4.383 4.470 0.000 0.000 0.233 382 S C 2.025 176.699 174.600 0.125 0.000 1.016 382 S CA 1.008 59.333 58.200 0.208 0.000 0.974 382 S CB -0.578 62.776 63.200 0.256 0.000 0.786 382 S HN 0.165 nan 8.310 nan 0.000 0.492 383 V N 1.822 121.790 119.914 0.090 0.000 2.626 383 V HA -0.001 4.119 4.120 0.000 0.000 0.252 383 V C 2.051 178.186 176.094 0.069 0.000 1.067 383 V CA 1.357 63.692 62.300 0.057 0.000 1.081 383 V CB -0.786 31.051 31.823 0.024 0.000 0.686 383 V HN 0.548 nan 8.190 nan 0.000 0.468 384 L N -0.702 120.539 121.223 0.030 0.000 2.611 384 L HA 0.165 4.505 4.340 0.000 0.000 0.229 384 L C 0.377 177.423 176.870 0.293 0.000 1.137 384 L CA 0.096 54.982 54.840 0.077 0.000 0.901 384 L CB -0.257 41.620 42.059 -0.303 0.000 1.098 384 L HN 0.208 nan 8.230 nan 0.000 0.456 385 D N 2.560 123.104 120.400 0.239 0.000 2.767 385 D HA 0.163 4.803 4.640 0.000 0.000 0.231 385 D C 0.134 176.523 176.300 0.149 0.000 1.105 385 D CA 0.567 54.699 54.000 0.220 0.000 1.024 385 D CB 0.146 41.045 40.800 0.164 0.000 1.123 385 D HN 0.281 nan 8.370 nan 0.000 0.470 386 K N 0.495 121.000 120.400 0.174 0.000 2.512 386 K HA 0.433 4.753 4.320 0.000 0.000 0.263 386 K C -2.773 173.875 176.600 0.081 0.000 0.966 386 K CA -2.051 54.306 56.287 0.117 0.000 0.851 386 K CB 2.445 35.025 32.500 0.133 0.000 1.395 386 K HN -0.168 nan 8.250 nan 0.000 0.440 387 P HA -0.036 nan 4.420 nan 0.000 0.266 387 P C 0.478 177.742 177.300 -0.061 0.000 1.195 387 P CA 0.859 63.945 63.100 -0.022 0.000 0.768 387 P CB 0.564 32.262 31.700 -0.004 0.000 0.838 388 G N 2.322 111.025 108.800 -0.161 0.000 2.583 388 G HA2 -0.339 3.622 3.960 0.000 0.000 0.292 388 G HA3 -0.339 3.622 3.960 0.000 0.000 0.292 388 G C 0.354 174.902 174.900 -0.586 0.000 1.203 388 G CA 0.129 45.048 45.100 -0.302 0.000 0.987 388 G HN 0.425 nan 8.290 nan 0.000 0.554 389 F N 3.093 122.891 119.950 -0.254 0.000 2.692 389 F HA 0.427 4.954 4.527 0.000 0.000 0.303 389 F C 2.188 177.893 175.800 -0.158 0.000 1.114 389 F CA 1.112 58.843 58.000 -0.448 0.000 1.361 389 F CB 0.261 39.092 39.000 -0.281 0.000 1.063 389 F HN 1.516 nan 8.300 nan 0.000 0.550 390 G N 0.817 109.657 108.800 0.068 0.000 2.166 390 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 390 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 390 G C 0.174 175.175 174.900 0.169 0.000 0.986 390 G CA 0.484 45.676 45.100 0.153 0.000 0.683 390 G HN 0.519 nan 8.290 nan 0.000 0.527 391 V N -4.477 115.548 119.914 0.185 0.000 3.155 391 V HA 0.965 5.085 4.120 0.000 0.000 0.313 391 V C -0.226 176.101 176.094 0.389 0.000 1.162 391 V CA -1.392 61.050 62.300 0.237 0.000 1.048 391 V CB 2.092 34.047 31.823 0.220 0.000 1.092 391 V HN 0.241 nan 8.190 nan 0.000 0.447 392 E N 0.538 120.957 120.200 0.365 0.000 2.277 392 E HA 0.547 4.897 4.350 0.000 0.000 0.266 392 E C -1.583 175.072 176.600 0.091 0.000 0.901 392 E CA -1.069 55.508 56.400 0.295 0.000 0.782 392 E CB 2.636 32.406 29.700 0.117 0.000 1.228 392 E HN 0.710 nan 8.360 nan 0.000 0.424 393 L N 2.772 123.690 121.223 -0.509 0.000 2.360 393 L HA 0.159 4.499 4.340 0.000 0.000 0.276 393 L C -0.206 176.481 176.870 -0.305 0.000 1.121 393 L CA -0.104 54.312 54.840 -0.708 0.000 0.845 393 L CB 0.220 41.567 42.059 -1.186 0.000 1.143 393 L HN 0.371 nan 8.230 nan 0.000 0.452 394 N N 4.417 123.016 118.700 -0.167 0.000 2.508 394 N HA 0.091 4.831 4.740 0.000 0.000 0.253 394 N C 0.502 175.918 175.510 -0.157 0.000 1.145 394 N CA 0.264 53.250 53.050 -0.107 0.000 0.973 394 N CB 0.156 38.624 38.487 -0.031 0.000 1.305 394 N HN 0.619 nan 8.380 nan 0.000 0.506 395 R N 1.423 121.811 120.500 -0.188 0.000 2.328 395 R HA 0.036 4.376 4.340 0.000 0.000 0.200 395 R C -0.001 176.213 176.300 -0.144 0.000 0.983 395 R CA 0.184 56.154 56.100 -0.217 0.000 1.062 395 R CB 0.394 30.545 30.300 -0.247 0.000 0.956 395 R HN 0.453 nan 8.270 nan 0.000 0.479 396 D N -0.047 120.294 120.400 -0.098 0.000 2.347 396 D HA -0.019 4.621 4.640 0.000 0.000 0.213 396 D C 0.272 176.542 176.300 -0.050 0.000 0.985 396 D CA 0.409 54.368 54.000 -0.068 0.000 0.879 396 D CB 0.104 40.877 40.800 -0.045 0.000 0.919 396 D HN 0.140 nan 8.370 nan 0.000 0.526 397 C N 0.379 119.647 119.300 -0.053 0.000 2.604 397 C HA 0.091 4.551 4.460 0.000 0.000 0.396 397 C C 1.281 176.274 174.990 0.005 0.000 1.282 397 C CA -0.680 58.327 59.018 -0.018 0.000 2.292 397 C CB -0.151 27.572 27.740 -0.028 0.000 2.633 397 C HN 0.369 nan 8.230 nan 0.000 0.620 398 H N 2.158 121.175 119.070 -0.089 0.000 3.195 398 H HA 0.258 4.814 4.556 0.000 0.000 0.241 398 H C -0.427 174.812 175.328 -0.149 0.000 1.823 398 H CA -0.831 55.154 56.048 -0.105 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 4.069 125.263 121.223 -0.048 0.000 2.490 399 L HA 0.025 4.366 4.340 0.000 0.000 0.274 399 L C 0.216 176.998 176.870 -0.146 0.000 1.201 399 L CA 0.707 55.446 54.840 -0.168 0.000 0.869 399 L CB 0.484 42.342 42.059 -0.336 0.000 1.123 399 L HN 0.445 nan 8.230 nan 0.000 0.484 400 K N 3.581 123.785 120.400 -0.325 0.000 2.207 400 K HA 0.436 4.756 4.320 0.000 0.000 0.255 400 K C -0.441 176.134 176.600 -0.043 0.000 0.941 400 K CA -0.621 55.442 56.287 -0.372 0.000 0.825 400 K CB 1.967 33.867 32.500 -1.000 0.000 1.119 400 K HN 0.401 nan 8.250 nan 0.000 0.430 401 R N 4.216 124.748 120.500 0.054 0.000 2.396 401 R HA 0.190 4.531 4.340 0.000 0.000 0.292 401 R C -1.536 174.741 176.300 -0.038 0.000 1.240 401 R CA -1.364 54.725 56.100 -0.019 0.000 1.270 401 R CB 0.604 30.857 30.300 -0.077 0.000 1.108 401 R HN 0.340 nan 8.270 nan 0.000 0.573 402 P HA -0.094 nan 4.420 nan 0.000 0.221 402 P C -0.658 176.300 177.300 -0.570 0.000 1.150 402 P CA 1.097 64.039 63.100 -0.263 0.000 0.800 402 P CB 0.307 31.859 31.700 -0.246 0.000 0.787 403 Y N -1.440 118.881 120.300 0.035 0.000 2.576 403 Y HA 0.550 5.100 4.550 0.000 0.000 0.346 403 Y C 0.518 176.394 175.900 -0.041 0.000 1.018 403 Y CA -0.768 57.330 58.100 -0.004 0.000 1.050 403 Y CB 1.925 40.372 38.460 -0.022 0.000 1.280 403 Y HN -0.293 nan 8.280 nan 0.000 0.474 404 S N 0.616 116.403 115.700 0.145 0.000 2.651 404 S HA 0.645 5.115 4.470 0.000 0.000 0.279 404 S C -1.518 173.149 174.600 0.113 0.000 1.148 404 S CA -0.888 57.344 58.200 0.053 0.000 0.837 404 S CB 2.178 65.361 63.200 -0.030 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 -0.052 0.000 2.539 405 H HA 0.000 4.556 4.556 0.000 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