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_A 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 0.006 0.000 1.302 2 E N 2.032 122.235 120.200 0.005 0.000 2.404 2 E HA 0.205 4.558 4.350 0.006 0.000 0.261 2 E C -0.585 176.018 176.600 0.006 0.000 1.074 2 E CA 0.005 56.408 56.400 0.005 0.000 0.917 2 E CB 0.431 30.133 29.700 0.004 0.000 0.965 2 E HN 0.437 nan 8.360 nan 0.000 0.433 3 N N 1.802 120.506 118.700 0.006 0.000 2.492 3 N HA 0.068 4.811 4.740 0.006 0.000 0.260 3 N C 0.518 176.034 175.510 0.009 0.000 1.215 3 N CA -0.046 53.009 53.050 0.008 0.000 0.923 3 N CB 0.510 39.002 38.487 0.007 0.000 1.092 3 N HN 0.402 nan 8.380 nan 0.000 0.448 4 I N -1.352 119.226 120.570 0.012 0.000 2.938 4 I HA 0.125 4.298 4.170 0.006 0.000 0.285 4 I C 1.015 177.142 176.117 0.016 0.000 1.182 4 I CA -0.638 60.671 61.300 0.016 0.000 1.388 4 I CB 0.491 38.505 38.000 0.022 0.000 1.390 4 I HN 0.395 nan 8.210 nan 0.000 0.600 5 M N 4.576 124.186 119.600 0.017 0.000 2.251 5 M HA 0.084 4.568 4.480 0.006 0.000 0.343 5 M C 0.222 176.537 176.300 0.025 0.000 1.245 5 M CA 0.179 55.488 55.300 0.015 0.000 1.061 5 M CB 0.397 33.003 32.600 0.009 0.000 1.723 5 M HN 0.922 nan 8.290 nan 0.000 0.449 6 T N 4.423 118.990 114.554 0.021 0.000 2.869 6 T HA 0.543 4.897 4.350 0.006 0.000 0.295 6 T C -0.357 174.363 174.700 0.035 0.000 0.987 6 T CA -0.834 61.281 62.100 0.025 0.000 1.109 6 T CB 0.674 69.553 68.868 0.018 0.000 0.932 6 T HN 0.682 nan 8.240 nan 0.000 0.518 7 L N 4.419 125.667 121.223 0.042 0.000 2.346 7 L HA 0.559 4.903 4.340 0.006 0.000 0.276 7 L C -1.812 175.082 176.870 0.039 0.000 1.006 7 L CA -2.321 52.554 54.840 0.058 0.000 0.817 7 L CB 2.163 44.277 42.059 0.092 0.000 1.272 7 L HN 0.616 nan 8.230 nan 0.000 0.421 8 P HA 0.306 nan 4.420 nan 0.000 0.278 8 P C -1.189 176.121 177.300 0.016 0.000 1.258 8 P CA -0.673 62.442 63.100 0.025 0.000 0.811 8 P CB 1.262 32.980 31.700 0.029 0.000 1.063 9 K N 0.705 121.105 120.400 0.000 0.000 2.090 9 K HA 0.450 4.774 4.320 0.006 0.000 0.249 9 K C 0.393 176.985 176.600 -0.014 0.000 0.995 9 K CA -0.909 55.371 56.287 -0.012 0.000 0.914 9 K CB 0.681 33.169 32.500 -0.020 0.000 1.057 9 K HN 0.461 nan 8.250 nan 0.000 0.462 10 I N 2.047 122.606 120.570 -0.018 0.000 2.416 10 I HA 0.029 4.203 4.170 0.006 0.000 0.288 10 I C 1.660 177.744 176.117 -0.055 0.000 1.051 10 I CA 0.178 61.470 61.300 -0.013 0.000 1.375 10 I CB 0.904 38.906 38.000 0.002 0.000 1.407 10 I HN 0.570 nan 8.210 nan 0.000 0.516 11 K N 5.081 125.420 120.400 -0.103 0.000 2.172 11 K HA 0.138 4.461 4.320 0.006 0.000 0.203 11 K C 0.205 176.568 176.600 -0.396 0.000 1.040 11 K CA 0.589 56.695 56.287 -0.302 0.000 0.974 11 K CB 0.450 32.697 32.500 -0.422 0.000 0.857 11 K HN 0.561 nan 8.250 nan 0.000 0.464 12 H N -0.974 118.131 119.070 0.059 0.000 2.928 12 H HA 0.377 4.937 4.556 0.006 0.000 0.371 12 H C -1.528 173.858 175.328 0.097 0.000 1.186 12 H CA -0.841 55.250 56.048 0.072 0.000 1.134 12 H CB 1.893 31.680 29.762 0.041 0.000 1.824 12 H HN -0.064 nan 8.280 nan 0.000 0.554 13 V N 2.613 122.688 119.914 0.269 0.000 2.577 13 V HA 0.528 4.651 4.120 0.006 0.000 0.303 13 V C -1.127 175.058 176.094 0.151 0.000 1.042 13 V CA -0.590 61.819 62.300 0.181 0.000 0.872 13 V CB 1.614 33.507 31.823 0.118 0.000 0.998 13 V HN 0.607 nan 8.190 nan 0.000 0.423 14 R N 4.260 124.781 120.500 0.035 0.000 2.750 14 R HA 0.889 5.233 4.340 0.006 0.000 0.281 14 R C -0.825 175.281 176.300 -0.323 0.000 0.972 14 R CA -0.441 55.510 56.100 -0.250 0.000 0.912 14 R CB 2.063 32.036 30.300 -0.544 0.000 1.187 14 R HN 0.887 nan 8.270 nan 0.000 0.464 15 A N 2.110 124.654 122.820 -0.459 0.000 2.393 15 A HA 0.822 5.145 4.320 0.006 0.000 0.306 15 A C -1.357 176.055 177.584 -0.285 0.000 1.050 15 A CA -0.677 51.249 52.037 -0.185 0.000 0.724 15 A CB 1.542 20.551 19.000 0.015 0.000 1.248 15 A HN 0.556 nan 8.150 nan 0.000 0.424 16 W N 0.753 122.141 121.300 0.147 0.000 3.017 16 W HA 0.694 5.358 4.660 0.006 0.000 0.341 16 W C -0.987 175.650 176.519 0.197 0.000 1.180 16 W CA -0.496 56.914 57.345 0.108 0.000 1.097 16 W CB 2.050 31.512 29.460 0.004 0.000 1.468 16 W HN 0.807 nan 8.180 nan 0.000 0.584 17 F N 0.774 120.890 119.950 0.277 0.000 2.645 17 F HA 0.802 5.332 4.527 0.005 0.000 0.310 17 F C -1.239 174.613 175.800 0.087 0.000 1.102 17 F CA -1.544 56.546 58.000 0.151 0.000 0.952 17 F CB 0.938 40.003 39.000 0.108 0.000 1.326 17 F HN 0.233 nan 8.300 nan 0.000 0.456 18 I N -0.071 120.622 120.570 0.204 0.000 2.994 18 I HA 0.982 5.155 4.170 0.006 0.000 0.306 18 I C 0.169 176.424 176.117 0.231 0.000 1.195 18 I CA -0.816 60.521 61.300 0.062 0.000 1.001 18 I CB 1.766 39.776 38.000 0.016 0.000 1.244 18 I HN 1.461 nan 8.210 nan 0.000 0.437 19 G N 2.136 111.035 108.800 0.166 0.000 2.697 19 G HA2 0.364 4.327 3.960 0.006 0.000 0.240 19 G HA3 0.364 4.327 3.960 0.006 0.000 0.240 19 G C 0.303 175.324 174.900 0.201 0.000 1.346 19 G CA 0.075 45.267 45.100 0.154 0.000 0.887 19 G HN 2.864 nan 8.290 nan 0.000 0.569 20 G N -2.707 106.159 108.800 0.109 0.000 2.795 20 G HA2 0.388 4.352 3.960 0.006 0.000 0.664 20 G HA3 0.388 4.352 3.960 0.006 0.000 0.664 20 G C 1.212 176.137 174.900 0.042 0.000 1.381 20 G CA 1.224 46.357 45.100 0.055 0.000 0.853 20 G HN 2.488 nan 8.290 nan 0.000 0.545 21 A N -0.972 121.846 122.820 -0.004 0.000 2.070 21 A HA 0.248 4.572 4.320 0.006 0.000 0.220 21 A C 2.342 179.935 177.584 0.015 0.000 1.159 21 A CA 3.006 55.041 52.037 -0.003 0.000 0.656 21 A CB -0.580 18.405 19.000 -0.025 0.000 0.800 21 A HN 2.371 nan 8.150 nan 0.000 0.453 22 T N -4.461 110.107 114.554 0.023 0.000 3.134 22 T HA 0.695 5.048 4.350 0.006 0.000 0.260 22 T C 0.413 175.233 174.700 0.201 0.000 1.027 22 T CA 0.505 62.651 62.100 0.077 0.000 0.913 22 T CB 0.125 69.007 68.868 0.024 0.000 1.046 22 T HN 0.654 nan 8.240 nan 0.000 0.553 23 A N 0.930 123.870 122.820 0.200 0.000 3.434 23 A HA 0.734 5.058 4.320 0.006 0.000 0.247 23 A C -1.071 176.567 177.584 0.090 0.000 1.075 23 A CA -0.849 51.287 52.037 0.166 0.000 0.737 23 A CB 0.548 19.701 19.000 0.255 0.000 1.412 23 A HN 0.329 nan 8.150 nan 0.000 0.691 24 E N 1.407 121.647 120.200 0.067 0.000 2.105 24 E HA 0.236 4.590 4.350 0.006 0.000 0.285 24 E C -0.643 175.991 176.600 0.056 0.000 1.055 24 E CA -0.546 55.888 56.400 0.056 0.000 0.843 24 E CB 0.400 30.132 29.700 0.053 0.000 1.067 24 E HN 0.287 nan 8.360 nan 0.000 0.398 25 K N 2.481 122.908 120.400 0.045 0.000 2.448 25 K HA 0.086 4.409 4.320 0.006 0.000 0.278 25 K C 0.752 177.371 176.600 0.033 0.000 1.009 25 K CA 0.893 57.201 56.287 0.034 0.000 0.995 25 K CB 0.914 33.426 32.500 0.020 0.000 0.917 25 K HN 0.905 nan 8.250 nan 0.000 0.481 26 G N 1.294 110.111 108.800 0.029 0.000 2.132 26 G HA2 -0.312 3.651 3.960 0.006 0.000 0.234 26 G HA3 -0.312 3.651 3.960 0.006 0.000 0.234 26 G C 0.869 175.795 174.900 0.044 0.000 0.989 26 G CA 0.399 45.517 45.100 0.030 0.000 0.676 26 G HN 0.658 nan 8.290 nan 0.000 0.522 27 A N -0.404 122.447 122.820 0.051 0.000 2.121 27 A HA 0.478 4.802 4.320 0.006 0.000 0.218 27 A C 2.905 180.527 177.584 0.063 0.000 1.154 27 A CA 2.050 54.122 52.037 0.058 0.000 0.679 27 A CB -0.590 18.448 19.000 0.064 0.000 0.795 27 A HN 2.654 nan 8.150 nan 0.000 0.458 28 G N -1.368 107.468 108.800 0.059 0.000 2.561 28 G HA2 0.110 4.073 3.960 0.006 0.000 0.289 28 G HA3 0.110 4.073 3.960 0.006 0.000 0.289 28 G C 1.507 176.456 174.900 0.081 0.000 1.169 28 G CA 1.140 46.281 45.100 0.068 0.000 0.980 28 G HN 2.336 nan 8.290 nan 0.000 0.550 29 G N -1.412 107.456 108.800 0.113 0.000 2.556 29 G HA2 0.140 4.103 3.960 0.006 0.000 0.283 29 G HA3 0.140 4.103 3.960 0.006 0.000 0.283 29 G C 1.984 176.954 174.900 0.118 0.000 1.177 29 G CA 2.197 47.368 45.100 0.119 0.000 0.978 29 G HN 2.432 nan 8.290 nan 0.000 0.554 30 G N 0.039 108.804 108.800 -0.059 0.000 2.422 30 G HA2 0.118 4.081 3.960 0.006 0.000 0.218 30 G HA3 0.118 4.081 3.960 0.006 0.000 0.218 30 G C 0.726 175.551 174.900 -0.125 0.000 1.140 30 G CA 1.483 46.434 45.100 -0.249 0.000 0.775 30 G HN 0.858 nan 8.290 nan 0.000 0.545 31 D N -0.266 120.132 120.400 -0.004 0.000 2.402 31 D HA 0.179 4.822 4.640 0.006 0.000 0.235 31 D C 0.894 177.220 176.300 0.044 0.000 1.226 31 D CA -0.782 53.261 54.000 0.072 0.000 0.918 31 D CB 0.160 41.026 40.800 0.111 0.000 1.043 31 D HN 0.299 nan 8.370 nan 0.000 0.506 32 Y N 1.717 122.093 120.300 0.128 0.000 2.228 32 Y HA -0.217 4.336 4.550 0.005 0.000 0.285 32 Y C 1.732 177.452 175.900 -0.300 0.000 1.178 32 Y CA 1.427 59.460 58.100 -0.112 0.000 1.202 32 Y CB -0.477 37.847 38.460 -0.227 0.000 0.974 32 Y HN 0.630 nan 8.280 nan 0.000 0.527 33 H N -2.003 117.168 119.070 0.168 0.000 2.539 33 H HA 0.063 4.622 4.556 0.005 0.000 0.269 33 H C 0.224 175.493 175.328 -0.098 0.000 0.980 33 H CA 0.197 56.215 56.048 -0.050 0.000 1.152 33 H CB 0.125 29.854 29.762 -0.056 0.000 1.407 33 H HN 0.052 nan 8.280 nan 0.000 0.564 34 D N 1.798 122.221 120.400 0.039 0.000 2.619 34 D HA 0.027 4.671 4.640 0.006 0.000 0.224 34 D C -0.224 176.062 176.300 -0.023 0.000 1.133 34 D CA -0.163 53.846 54.000 0.014 0.000 1.017 34 D CB -0.056 40.772 40.800 0.046 0.000 1.077 34 D HN 0.212 nan 8.370 nan 0.000 0.503 35 Q N 0.024 119.773 119.800 -0.085 0.000 2.385 35 Q HA 0.614 4.958 4.340 0.006 0.000 0.262 35 Q C 0.727 176.712 176.000 -0.026 0.000 1.050 35 Q CA -1.013 54.734 55.803 -0.093 0.000 0.903 35 Q CB 0.909 29.446 28.738 -0.335 0.000 1.325 35 Q HN 0.319 nan 8.270 nan 0.000 0.485 36 G N -0.817 108.006 108.800 0.039 0.000 2.531 36 G HA2 0.512 4.476 3.960 0.006 0.000 0.253 36 G HA3 0.512 4.476 3.960 0.006 0.000 0.253 36 G C -0.089 174.844 174.900 0.054 0.000 1.439 36 G CA -0.067 45.062 45.100 0.049 0.000 1.056 36 G HN 0.487 nan 8.290 nan 0.000 0.555 37 G N -1.917 106.916 108.800 0.056 0.000 2.547 37 G HA2 0.368 4.331 3.960 0.006 0.000 0.291 37 G HA3 0.368 4.331 3.960 0.006 0.000 0.291 37 G C 0.257 175.203 174.900 0.077 0.000 1.211 37 G CA -0.013 45.119 45.100 0.052 0.000 0.950 37 G HN 0.694 nan 8.290 nan 0.000 0.504 38 N N -0.534 118.206 118.700 0.067 0.000 2.725 38 N HA -0.171 4.572 4.740 0.006 0.000 0.249 38 N C -0.256 175.307 175.510 0.089 0.000 1.103 38 N CA 0.980 54.071 53.050 0.068 0.000 0.707 38 N CB -1.246 37.270 38.487 0.050 0.000 1.043 38 N HN 0.686 nan 8.380 nan 0.000 0.553 39 H N 0.513 119.588 119.070 0.009 0.000 2.467 39 H HA 0.081 4.640 4.556 0.006 0.000 0.326 39 H C 1.486 176.789 175.328 -0.041 0.000 1.094 39 H CA -0.441 55.599 56.048 -0.013 0.000 1.253 39 H CB 0.420 30.122 29.762 -0.100 0.000 1.439 39 H HN 0.349 nan 8.280 nan 0.000 0.479 40 W N 5.464 126.838 121.300 0.124 0.000 2.350 40 W HA -0.147 4.516 4.660 0.004 0.000 0.289 40 W C 0.972 177.630 176.519 0.233 0.000 1.215 40 W CA 0.455 57.893 57.345 0.155 0.000 1.236 40 W CB -0.860 28.651 29.460 0.085 0.000 1.130 40 W HN 0.548 nan 8.180 nan 0.000 0.541 41 I N 1.571 121.488 120.570 -1.088 0.000 3.241 41 I HA -0.200 3.974 4.170 0.006 0.000 0.280 41 I C 0.888 176.689 176.117 -0.527 0.000 1.320 41 I CA 1.814 62.331 61.300 -1.305 0.000 1.413 41 I CB -0.409 36.801 38.000 -1.317 0.000 1.060 41 I HN -0.119 nan 8.210 nan 0.000 0.500 42 D N -0.479 119.763 120.400 -0.264 0.000 2.540 42 D HA 0.014 4.658 4.640 0.006 0.000 0.229 42 D C -0.117 176.156 176.300 -0.044 0.000 1.250 42 D CA -0.174 53.722 54.000 -0.172 0.000 0.817 42 D CB 0.159 40.867 40.800 -0.152 0.000 1.060 42 D HN 0.046 nan 8.370 nan 0.000 0.508 43 D N 0.025 120.454 120.400 0.048 0.000 2.483 43 D HA 0.088 4.732 4.640 0.006 0.000 0.220 43 D C -0.354 176.093 176.300 0.245 0.000 1.173 43 D CA -0.085 53.999 54.000 0.141 0.000 0.964 43 D CB -0.673 40.239 40.800 0.186 0.000 1.046 43 D HN 0.266 nan 8.370 nan 0.000 0.517 44 H N 2.477 121.568 119.070 0.035 0.000 2.604 44 H HA -0.180 4.379 4.556 0.005 0.000 0.321 44 H C -0.446 174.923 175.328 0.068 0.000 1.132 44 H CA -0.038 56.013 56.048 0.004 0.000 1.129 44 H CB -0.850 28.848 29.762 -0.106 0.000 1.526 44 H HN 0.313 nan 8.280 nan 0.000 0.415 45 I N 1.222 121.824 120.570 0.055 0.000 2.395 45 I HA 0.267 4.440 4.170 0.006 0.000 0.289 45 I C 1.338 177.438 176.117 -0.028 0.000 1.023 45 I CA 0.274 61.551 61.300 -0.038 0.000 1.350 45 I CB 0.681 38.603 38.000 -0.130 0.000 1.409 45 I HN 0.500 nan 8.210 nan 0.000 0.507 46 A N 5.842 128.667 122.820 0.007 0.000 2.488 46 A HA 0.504 4.827 4.320 0.006 0.000 0.249 46 A C 0.575 178.267 177.584 0.181 0.000 1.083 46 A CA 0.136 52.226 52.037 0.088 0.000 0.768 46 A CB -0.023 19.050 19.000 0.120 0.000 1.017 46 A HN 0.904 nan 8.150 nan 0.000 0.496 47 T N -0.677 113.991 114.554 0.190 0.000 2.731 47 T HA 0.612 4.966 4.350 0.006 0.000 0.300 47 T C -2.703 172.063 174.700 0.109 0.000 1.283 47 T CA -1.146 61.125 62.100 0.284 0.000 1.005 47 T CB 1.264 70.339 68.868 0.345 0.000 1.420 47 T HN 0.119 nan 8.240 nan 0.000 0.503 48 P HA 0.110 nan 4.420 nan 0.000 0.228 48 P C 1.145 178.364 177.300 -0.135 0.000 1.151 48 P CA 0.757 63.804 63.100 -0.087 0.000 0.770 48 P CB 0.040 31.648 31.700 -0.153 0.000 0.786 49 M N -1.882 117.620 119.600 -0.163 0.000 2.414 49 M HA 0.091 4.575 4.480 0.006 0.000 0.251 49 M C 1.583 177.905 176.300 0.038 0.000 1.116 49 M CA 0.759 56.005 55.300 -0.090 0.000 1.056 49 M CB -0.924 31.434 32.600 -0.403 0.000 1.388 49 M HN -0.037 nan 8.290 nan 0.000 0.487 50 S N 1.133 116.833 115.700 0.000 0.000 2.547 50 S HA -0.125 4.348 4.470 0.006 0.000 0.235 50 S C 1.569 176.032 174.600 -0.228 0.000 0.980 50 S CA 0.696 58.897 58.200 0.000 0.000 0.941 50 S CB -0.665 62.566 63.200 0.052 0.000 0.763 50 S HN 0.640 nan 8.310 nan 0.000 0.532 51 K N -0.394 119.673 120.400 -0.556 0.000 2.365 51 K HA 0.008 4.332 4.320 0.006 0.000 0.199 51 K C -0.545 175.691 176.600 -0.608 0.000 1.045 51 K CA 0.257 55.890 56.287 -1.090 0.000 0.962 51 K CB -0.326 31.614 32.500 -0.933 0.000 0.759 51 K HN 0.400 nan 8.250 nan 0.000 0.469 52 Y N 1.980 122.193 120.300 -0.145 0.000 2.327 52 Y HA 0.238 4.792 4.550 0.005 0.000 0.336 52 Y C 1.507 177.381 175.900 -0.043 0.000 1.035 52 Y CA -1.341 56.740 58.100 -0.031 0.000 1.165 52 Y CB 1.402 39.944 38.460 0.137 0.000 1.181 52 Y HN -0.076 nan 8.280 nan 0.000 0.494 53 R N 1.184 121.741 120.500 0.094 0.000 2.113 53 R HA -0.214 4.129 4.340 0.006 0.000 0.244 53 R C 0.661 176.924 176.300 -0.062 0.000 1.142 53 R CA 2.306 58.420 56.100 0.024 0.000 0.953 53 R CB 0.044 30.358 30.300 0.023 0.000 0.860 53 R HN 0.760 nan 8.270 nan 0.000 0.438 54 D N -0.983 119.294 120.400 -0.205 0.000 2.348 54 D HA -0.126 4.518 4.640 0.006 0.000 0.216 54 D C 0.274 176.192 176.300 -0.638 0.000 0.970 54 D CA 1.055 54.765 54.000 -0.484 0.000 0.889 54 D CB 0.135 40.479 40.800 -0.760 0.000 0.912 54 D HN 0.410 nan 8.370 nan 0.000 0.524 55 Y N -0.271 120.081 120.300 0.087 0.000 2.682 55 Y HA 0.222 4.776 4.550 0.006 0.000 0.251 55 Y C 1.738 177.683 175.900 0.075 0.000 1.172 55 Y CA -0.710 57.462 58.100 0.120 0.000 1.186 55 Y CB 0.176 38.752 38.460 0.193 0.000 1.216 55 Y HN -0.101 nan 8.280 nan 0.000 0.540 56 E N 0.554 120.791 120.200 0.062 0.000 2.086 56 E HA -0.206 4.147 4.350 0.006 0.000 0.190 56 E C 1.927 178.365 176.600 -0.270 0.000 0.975 56 E CA 0.999 57.345 56.400 -0.090 0.000 0.813 56 E CB 0.335 29.985 29.700 -0.083 0.000 0.768 56 E HN 0.318 nan 8.360 nan 0.000 0.457 57 Q N 0.759 120.475 119.800 -0.140 0.000 2.123 57 Q HA 0.026 4.369 4.340 0.006 0.000 0.199 57 Q C 0.126 176.096 176.000 -0.050 0.000 0.966 57 Q CA 0.863 56.612 55.803 -0.090 0.000 0.845 57 Q CB 0.274 29.025 28.738 0.021 0.000 0.907 57 Q HN 0.083 nan 8.270 nan 0.000 0.439 58 S N -0.787 114.899 115.700 -0.024 0.000 2.594 58 S HA 0.433 4.906 4.470 0.006 0.000 0.296 58 S C 0.090 174.633 174.600 -0.095 0.000 1.124 58 S CA -0.778 57.389 58.200 -0.054 0.000 1.011 58 S CB 0.912 64.084 63.200 -0.047 0.000 1.016 58 S HN 0.364 nan 8.310 nan 0.000 0.485 59 R N 2.554 122.899 120.500 -0.258 0.000 2.115 59 R HA -0.024 4.320 4.340 0.006 0.000 0.226 59 R C 1.925 177.660 176.300 -0.941 0.000 1.100 59 R CA 1.144 56.847 56.100 -0.662 0.000 0.980 59 R CB -0.120 29.780 30.300 -0.666 0.000 0.875 59 R HN 0.723 nan 8.270 nan 0.000 0.445 60 Q N 0.314 119.825 119.800 -0.482 0.000 2.124 60 Q HA -0.146 4.198 4.340 0.006 0.000 0.202 60 Q C 2.222 178.066 176.000 -0.261 0.000 0.977 60 Q CA 1.942 57.533 55.803 -0.354 0.000 0.850 60 Q CB -0.058 28.564 28.738 -0.193 0.000 0.901 60 Q HN 0.356 nan 8.270 nan 0.000 0.429 61 S N 0.802 116.419 115.700 -0.139 0.000 2.400 61 S HA -0.170 4.303 4.470 0.006 0.000 0.232 61 S C 1.609 176.320 174.600 0.184 0.000 1.025 61 S CA 1.227 59.469 58.200 0.070 0.000 0.993 61 S CB -0.550 62.751 63.200 0.168 0.000 0.808 61 S HN 0.564 nan 8.310 nan 0.000 0.478 62 F N 0.735 120.714 119.950 0.049 0.000 2.765 62 F HA 0.626 5.157 4.527 0.007 0.000 0.302 62 F C 1.273 176.976 175.800 -0.162 0.000 1.111 62 F CA -0.619 57.244 58.000 -0.229 0.000 1.359 62 F CB -0.610 38.149 39.000 -0.401 0.000 1.097 62 F HN 0.324 nan 8.300 nan 0.000 0.577 63 G N 1.670 110.326 108.800 -0.239 0.000 2.167 63 G HA2 -0.273 3.691 3.960 0.006 0.000 0.194 63 G HA3 -0.273 3.691 3.960 0.006 0.000 0.194 63 G C 0.648 175.436 174.900 -0.187 0.000 1.027 63 G CA 0.138 45.154 45.100 -0.141 0.000 0.717 63 G HN 0.576 nan 8.290 nan 0.000 0.501 64 I N 0.481 120.746 120.570 -0.508 0.000 3.176 64 I HA -0.035 4.139 4.170 0.006 0.000 0.275 64 I C 1.651 177.693 176.117 -0.126 0.000 1.298 64 I CA 1.513 62.616 61.300 -0.329 0.000 1.445 64 I CB 0.061 37.666 38.000 -0.658 0.000 1.075 64 I HN 0.394 nan 8.210 nan 0.000 0.482 65 N N -0.025 118.602 118.700 -0.123 0.000 2.200 65 N HA -0.040 4.703 4.740 0.006 0.000 0.224 65 N C 1.206 176.706 175.510 -0.017 0.000 1.179 65 N CA 0.625 53.653 53.050 -0.035 0.000 0.877 65 N CB -0.495 37.960 38.487 -0.054 0.000 1.072 65 N HN 0.273 nan 8.380 nan 0.000 0.519 66 V N -1.762 118.135 119.914 -0.027 0.000 2.667 66 V HA 0.027 4.150 4.120 0.006 0.000 0.252 66 V C 1.870 177.948 176.094 -0.026 0.000 1.065 66 V CA 0.844 63.129 62.300 -0.025 0.000 1.083 66 V CB -0.713 31.091 31.823 -0.031 0.000 0.692 66 V HN 0.152 nan 8.190 nan 0.000 0.468 67 L N 0.967 122.183 121.223 -0.012 0.000 2.068 67 L HA 0.444 4.787 4.340 0.006 0.000 0.204 67 L C 1.763 178.635 176.870 0.003 0.000 1.076 67 L CA 1.048 55.875 54.840 -0.021 0.000 0.753 67 L CB -1.232 40.821 42.059 -0.011 0.000 0.910 67 L HN 0.659 nan 8.230 nan 0.000 0.439 68 G N -0.018 108.811 108.800 0.050 0.000 2.642 68 G HA2 -0.245 3.719 3.960 0.006 0.000 0.231 68 G HA3 -0.245 3.719 3.960 0.006 0.000 0.231 68 G C -0.223 174.741 174.900 0.107 0.000 1.338 68 G CA -0.308 44.847 45.100 0.092 0.000 0.883 68 G HN 0.126 nan 8.290 nan 0.000 0.570 69 T N 0.785 115.425 114.554 0.144 0.000 2.799 69 T HA 0.525 4.878 4.350 0.006 0.000 0.286 69 T C 0.112 174.924 174.700 0.187 0.000 0.973 69 T CA 0.036 62.212 62.100 0.127 0.000 1.035 69 T CB 1.535 70.459 68.868 0.092 0.000 0.932 69 T HN 1.059 nan 8.240 nan 0.000 0.469 70 L N 4.495 125.806 121.223 0.145 0.000 2.309 70 L HA 0.721 5.065 4.340 0.006 0.000 0.282 70 L C -1.308 175.669 176.870 0.178 0.000 1.036 70 L CA -0.414 54.538 54.840 0.185 0.000 0.806 70 L CB 0.601 42.744 42.059 0.139 0.000 1.220 70 L HN 0.543 nan 8.230 nan 0.000 0.429 71 I N 5.427 126.155 120.570 0.264 0.000 2.418 71 I HA 0.488 4.661 4.170 0.006 0.000 0.287 71 I C -0.855 175.489 176.117 0.377 0.000 1.008 71 I CA -0.392 61.095 61.300 0.311 0.000 1.104 71 I CB 2.055 40.256 38.000 0.335 0.000 1.264 71 I HN 0.274 nan 8.210 nan 0.000 0.438 72 V N 5.612 125.725 119.914 0.331 0.000 2.448 72 V HA 0.484 4.607 4.120 0.006 0.000 0.295 72 V C -0.339 175.989 176.094 0.390 0.000 1.025 72 V CA -0.625 61.855 62.300 0.299 0.000 0.859 72 V CB 1.833 33.765 31.823 0.182 0.000 0.988 72 V HN 0.731 nan 8.190 nan 0.000 0.431 73 E N 3.505 123.955 120.200 0.417 0.000 2.210 73 E HA 0.662 5.015 4.350 0.006 0.000 0.266 73 E C -1.806 174.977 176.600 0.306 0.000 0.883 73 E CA -0.498 56.165 56.400 0.437 0.000 0.761 73 E CB 2.288 32.332 29.700 0.573 0.000 1.156 73 E HN 0.463 nan 8.360 nan 0.000 0.412 74 V N 4.038 124.113 119.914 0.268 0.000 2.459 74 V HA 0.333 4.457 4.120 0.006 0.000 0.295 74 V C -0.274 175.940 176.094 0.200 0.000 1.029 74 V CA -0.649 61.773 62.300 0.204 0.000 0.874 74 V CB 1.573 33.492 31.823 0.160 0.000 0.985 74 V HN 0.707 nan 8.190 nan 0.000 0.438 75 E N 3.044 123.356 120.200 0.188 0.000 2.158 75 E HA 0.709 5.063 4.350 0.006 0.000 0.271 75 E C -0.337 176.323 176.600 0.100 0.000 0.911 75 E CA -0.560 55.941 56.400 0.168 0.000 0.767 75 E CB 1.849 31.684 29.700 0.225 0.000 1.120 75 E HN 0.853 nan 8.360 nan 0.000 0.405 76 A N 3.571 126.441 122.820 0.082 0.000 2.272 76 A HA 0.175 4.499 4.320 0.006 0.000 0.275 76 A C 0.894 178.489 177.584 0.019 0.000 1.096 76 A CA -0.372 51.691 52.037 0.043 0.000 0.822 76 A CB 0.514 19.547 19.000 0.056 0.000 1.088 76 A HN 0.825 nan 8.150 nan 0.000 0.495 77 E N 0.871 121.067 120.200 -0.006 0.000 2.265 77 E HA -0.167 4.187 4.350 0.006 0.000 0.196 77 E C 0.761 177.367 176.600 0.011 0.000 0.996 77 E CA 1.318 57.708 56.400 -0.016 0.000 0.832 77 E CB -0.138 29.549 29.700 -0.021 0.000 0.756 77 E HN 0.756 nan 8.360 nan 0.000 0.491 78 N N 0.054 118.769 118.700 0.025 0.000 2.314 78 N HA -0.027 4.717 4.740 0.006 0.000 0.200 78 N C 0.055 175.591 175.510 0.042 0.000 1.135 78 N CA 0.043 53.111 53.050 0.031 0.000 0.835 78 N CB 0.336 38.841 38.487 0.030 0.000 0.989 78 N HN -0.164 nan 8.380 nan 0.000 0.478 79 R N -1.598 118.934 120.500 0.053 0.000 3.922 79 R HA -0.181 4.162 4.340 0.006 0.000 0.447 79 R C -0.441 175.906 176.300 0.078 0.000 1.035 79 R CA 1.112 57.254 56.100 0.070 0.000 1.289 79 R CB -2.387 27.949 30.300 0.060 0.000 1.906 79 R HN 0.542 nan 8.270 nan 0.000 0.540 80 Q N 0.589 120.434 119.800 0.074 0.000 2.373 80 Q HA 0.390 4.734 4.340 0.006 0.000 0.255 80 Q C 0.464 176.532 176.000 0.112 0.000 0.980 80 Q CA 0.915 56.769 55.803 0.085 0.000 0.882 80 Q CB 1.118 29.900 28.738 0.074 0.000 1.249 80 Q HN 0.357 nan 8.270 nan 0.000 0.438 81 T N -2.030 112.605 114.554 0.134 0.000 2.916 81 T HA 0.831 5.185 4.350 0.006 0.000 0.292 81 T C -0.275 174.558 174.700 0.222 0.000 1.064 81 T CA -0.771 61.436 62.100 0.178 0.000 1.011 81 T CB 2.015 70.995 68.868 0.187 0.000 1.152 81 T HN 0.640 nan 8.240 nan 0.000 0.510 82 G N 0.464 109.426 108.800 0.271 0.000 2.659 82 G HA2 0.767 4.731 3.960 0.006 0.000 0.296 82 G HA3 0.767 4.731 3.960 0.006 0.000 0.296 82 G C -1.497 173.656 174.900 0.421 0.000 1.369 82 G CA -1.099 44.189 45.100 0.313 0.000 0.937 82 G HN 1.145 nan 8.290 nan 0.000 0.485 83 F N -0.662 119.423 119.950 0.225 0.000 2.779 83 F HA 0.920 5.450 4.527 0.006 0.000 0.316 83 F C -0.588 175.337 175.800 0.207 0.000 1.164 83 F CA -0.981 57.142 58.000 0.205 0.000 0.924 83 F CB 1.400 40.509 39.000 0.182 0.000 1.348 83 F HN 1.151 nan 8.300 nan 0.000 0.467 84 A N 0.771 123.586 122.820 -0.009 0.000 2.601 84 A HA 0.806 5.130 4.320 0.006 0.000 0.291 84 A C -1.607 175.939 177.584 -0.064 0.000 1.075 84 A CA -0.241 51.619 52.037 -0.295 0.000 0.671 84 A CB 1.269 19.993 19.000 -0.460 0.000 1.277 84 A HN 2.187 nan 8.150 nan 0.000 0.417 85 V N -1.957 117.795 119.914 -0.270 0.000 3.040 85 V HA 1.018 5.142 4.120 0.006 0.000 0.312 85 V C -0.254 175.646 176.094 -0.323 0.000 1.115 85 V CA 0.165 62.357 62.300 -0.180 0.000 0.998 85 V CB 1.308 33.029 31.823 -0.169 0.000 1.042 85 V HN 1.947 nan 8.190 nan 0.000 0.433 86 S N 0.808 116.421 115.700 -0.144 0.000 2.755 86 S HA 0.656 5.129 4.470 0.006 0.000 0.286 86 S C -0.774 173.881 174.600 0.092 0.000 1.207 86 S CA -0.024 58.168 58.200 -0.013 0.000 0.892 86 S CB 1.815 65.066 63.200 0.084 0.000 1.240 86 S HN 1.117 nan 8.310 nan 0.000 0.525 87 T N 1.757 116.451 114.554 0.234 0.000 2.770 87 T HA 0.753 5.107 4.350 0.006 0.000 0.297 87 T C 0.388 175.123 174.700 0.057 0.000 0.997 87 T CA 0.307 62.497 62.100 0.150 0.000 0.949 87 T CB 0.958 69.938 68.868 0.188 0.000 0.941 87 T HN 1.037 nan 8.240 nan 0.000 0.457 88 A N 2.404 125.255 122.820 0.052 0.000 2.031 88 A HA 0.597 4.921 4.320 0.006 0.000 0.159 88 A C 1.245 178.837 177.584 0.012 0.000 2.021 88 A CA 0.637 52.689 52.037 0.025 0.000 1.557 88 A CB -0.750 18.278 19.000 0.047 0.000 1.617 88 A HN 1.555 nan 8.150 nan 0.000 0.297 89 G N 0.455 109.287 108.800 0.052 0.000 2.596 89 G HA2 -0.413 3.551 3.960 0.006 0.000 0.295 89 G HA3 -0.413 3.551 3.960 0.006 0.000 0.295 89 G C 0.829 175.662 174.900 -0.113 0.000 1.240 89 G CA 1.458 46.559 45.100 0.001 0.000 0.985 89 G HN 1.004 nan 8.290 nan 0.000 0.555 90 E N -0.334 119.522 120.200 -0.574 0.000 2.070 90 E HA -0.147 4.206 4.350 0.006 0.000 0.197 90 E C 2.834 179.447 176.600 0.023 0.000 1.004 90 E CA 1.936 58.055 56.400 -0.467 0.000 0.805 90 E CB -0.195 29.065 29.700 -0.733 0.000 0.744 90 E HN 0.560 nan 8.360 nan 0.000 0.451 91 M N -0.372 119.213 119.600 -0.025 0.000 2.159 91 M HA -0.082 4.402 4.480 0.006 0.000 0.263 91 M C 2.328 178.692 176.300 0.108 0.000 1.063 91 M CA 1.421 56.744 55.300 0.038 0.000 1.110 91 M CB -0.220 32.354 32.600 -0.044 0.000 1.374 91 M HN 0.270 nan 8.290 nan 0.000 0.411 92 G N -0.473 108.380 108.800 0.088 0.000 2.422 92 G HA2 -0.201 3.763 3.960 0.006 0.000 0.218 92 G HA3 -0.201 3.763 3.960 0.006 0.000 0.218 92 G C 1.470 176.461 174.900 0.150 0.000 1.146 92 G CA 0.952 46.120 45.100 0.113 0.000 0.769 92 G HN 0.471 nan 8.290 nan 0.000 0.547 93 C N -0.291 119.132 119.300 0.205 0.000 2.425 93 C HA 0.038 4.502 4.460 0.006 0.000 0.277 93 C C 2.391 177.480 174.990 0.165 0.000 1.280 93 C CA 0.590 59.758 59.018 0.250 0.000 1.744 93 C CB -1.226 26.757 27.740 0.406 0.000 1.989 93 C HN 0.490 nan 8.230 nan 0.000 0.491 94 F N 1.778 121.666 119.950 -0.103 0.000 2.069 94 F HA -0.142 4.389 4.527 0.006 0.000 0.298 94 F C 2.202 177.846 175.800 -0.260 0.000 1.113 94 F CA 1.729 59.373 58.000 -0.594 0.000 1.214 94 F CB -0.270 38.389 39.000 -0.568 0.000 0.978 94 F HN 0.042 nan 8.300 nan 0.000 0.474 95 I N 0.100 120.810 120.570 0.233 0.000 2.163 95 I HA -0.261 3.913 4.170 0.006 0.000 0.243 95 I C 2.465 178.619 176.117 0.060 0.000 1.085 95 I CA 1.248 62.683 61.300 0.225 0.000 1.347 95 I CB -1.621 36.523 38.000 0.239 0.000 1.044 95 I HN 0.091 nan 8.210 nan 0.000 0.408 96 V N 0.847 120.772 119.914 0.017 0.000 2.270 96 V HA -0.195 3.928 4.120 0.006 0.000 0.245 96 V C 2.470 178.472 176.094 -0.153 0.000 1.043 96 V CA 1.607 63.888 62.300 -0.032 0.000 1.014 96 V CB -0.587 31.242 31.823 0.010 0.000 0.645 96 V HN 0.396 nan 8.190 nan 0.000 0.447 97 E N -0.053 120.035 120.200 -0.187 0.000 2.208 97 E HA -0.105 4.249 4.350 0.006 0.000 0.193 97 E C 1.781 178.133 176.600 -0.413 0.000 0.988 97 E CA 0.652 56.881 56.400 -0.285 0.000 0.828 97 E CB -0.030 29.636 29.700 -0.058 0.000 0.763 97 E HN 0.457 nan 8.360 nan 0.000 0.478 98 K N -0.752 119.362 120.400 -0.477 0.000 2.358 98 K HA 0.129 4.452 4.320 0.006 0.000 0.200 98 K C 1.112 177.550 176.600 -0.270 0.000 1.030 98 K CA 0.245 56.217 56.287 -0.525 0.000 1.097 98 K CB 0.840 32.678 32.500 -1.102 0.000 0.862 98 K HN 0.324 nan 8.250 nan 0.000 0.534 99 H N -0.833 118.078 119.070 -0.264 0.000 1.985 99 H HA 0.224 4.784 4.556 0.006 0.000 0.159 99 H C 1.569 176.836 175.328 -0.102 0.000 1.010 99 H CA -0.059 55.926 56.048 -0.104 0.000 1.075 99 H CB 0.396 30.210 29.762 0.087 0.000 0.963 99 H HN -0.148 nan 8.280 nan 0.000 0.330 100 L N 2.556 123.756 121.223 -0.038 0.000 2.191 100 L HA -0.181 4.162 4.340 0.006 0.000 0.212 100 L C 2.226 179.048 176.870 -0.081 0.000 1.103 100 L CA 1.188 56.020 54.840 -0.014 0.000 0.769 100 L CB -0.638 41.428 42.059 0.012 0.000 0.908 100 L HN 0.536 nan 8.230 nan 0.000 0.438 101 N N 2.233 120.816 118.700 -0.196 0.000 2.192 101 N HA -0.282 4.461 4.740 0.006 0.000 0.188 101 N C 1.791 177.164 175.510 -0.228 0.000 1.013 101 N CA 1.815 54.726 53.050 -0.232 0.000 0.863 101 N CB -0.558 37.619 38.487 -0.516 0.000 0.990 101 N HN 0.554 nan 8.380 nan 0.000 0.430 102 R N -0.396 119.872 120.500 -0.386 0.000 2.193 102 R HA -0.029 4.315 4.340 0.006 0.000 0.229 102 R C 0.940 176.963 176.300 -0.463 0.000 1.110 102 R CA 1.101 56.923 56.100 -0.463 0.000 0.988 102 R CB -0.556 29.375 30.300 -0.614 0.000 0.871 102 R HN 0.176 nan 8.270 nan 0.000 0.458 103 F N 0.488 120.414 119.950 -0.040 0.000 2.698 103 F HA 0.312 4.842 4.527 0.006 0.000 0.295 103 F C 1.854 177.631 175.800 -0.039 0.000 1.124 103 F CA -0.216 57.760 58.000 -0.040 0.000 1.426 103 F CB 0.018 38.982 39.000 -0.060 0.000 1.120 103 F HN -0.113 nan 8.300 nan 0.000 0.583 104 I N -0.405 120.217 120.570 0.087 0.000 2.364 104 I HA -0.041 4.132 4.170 0.006 0.000 0.241 104 I C 0.603 176.735 176.117 0.025 0.000 1.082 104 I CA 0.401 61.734 61.300 0.054 0.000 1.401 104 I CB -0.329 37.700 38.000 0.047 0.000 1.126 104 I HN -0.119 nan 8.210 nan 0.000 0.429 105 E N 1.274 121.483 120.200 0.014 0.000 2.376 105 E HA 0.225 4.579 4.350 0.006 0.000 0.266 105 E C 0.820 177.416 176.600 -0.007 0.000 1.009 105 E CA 0.724 57.130 56.400 0.010 0.000 0.902 105 E CB 0.471 30.193 29.700 0.037 0.000 0.972 105 E HN 0.506 nan 8.360 nan 0.000 0.439 106 G N 2.631 111.420 108.800 -0.018 0.000 2.234 106 G HA2 -0.223 3.741 3.960 0.006 0.000 0.235 106 G HA3 -0.223 3.741 3.960 0.006 0.000 0.235 106 G C 0.295 175.185 174.900 -0.017 0.000 0.997 106 G CA -0.266 44.822 45.100 -0.020 0.000 0.623 106 G HN 0.345 nan 8.290 nan 0.000 0.514 107 K N 0.296 120.687 120.400 -0.014 0.000 2.120 107 K HA 0.497 4.821 4.320 0.006 0.000 0.245 107 K C 0.778 177.356 176.600 -0.037 0.000 1.024 107 K CA -0.155 56.118 56.287 -0.024 0.000 0.906 107 K CB 1.069 33.554 32.500 -0.024 0.000 1.051 107 K HN 0.391 nan 8.250 nan 0.000 0.491 108 C N 1.149 120.416 119.300 -0.054 0.000 2.604 108 C HA 0.097 4.560 4.460 0.006 0.000 0.396 108 C C 2.315 177.247 174.990 -0.097 0.000 1.282 108 C CA -0.542 58.440 59.018 -0.060 0.000 2.292 108 C CB -0.231 27.468 27.740 -0.068 0.000 2.633 108 C HN 0.611 nan 8.230 nan 0.000 0.620 109 V N 3.110 122.985 119.914 -0.065 0.000 2.867 109 V HA -0.041 4.083 4.120 0.006 0.000 0.260 109 V C 1.835 177.725 176.094 -0.341 0.000 1.099 109 V CA 2.260 64.512 62.300 -0.080 0.000 1.122 109 V CB -1.350 30.522 31.823 0.082 0.000 0.708 109 V HN 1.018 nan 8.190 nan 0.000 0.490 110 S N -0.852 114.586 115.700 -0.437 0.000 2.548 110 S HA 0.044 4.517 4.470 0.006 0.000 0.215 110 S C 0.878 175.125 174.600 -0.589 0.000 0.976 110 S CA 0.300 57.979 58.200 -0.868 0.000 0.908 110 S CB -0.402 62.457 63.200 -0.569 0.000 0.781 110 S HN 0.554 nan 8.310 nan 0.000 0.519 111 D N 1.948 122.133 120.400 -0.359 0.000 2.841 111 D HA 0.277 4.921 4.640 0.006 0.000 0.244 111 D C 1.146 177.290 176.300 -0.260 0.000 1.228 111 D CA -0.021 53.831 54.000 -0.246 0.000 0.872 111 D CB -0.258 40.458 40.800 -0.140 0.000 1.082 111 D HN 0.482 nan 8.370 nan 0.000 0.457 112 I N 0.126 120.445 120.570 -0.418 0.000 2.142 112 I HA -0.285 3.889 4.170 0.006 0.000 0.240 112 I C 2.267 178.266 176.117 -0.197 0.000 1.078 112 I CA 1.073 62.125 61.300 -0.414 0.000 1.343 112 I CB -0.082 37.399 38.000 -0.865 0.000 1.046 112 I HN -0.041 nan 8.210 nan 0.000 0.405 113 K N 0.363 120.669 120.400 -0.157 0.000 2.097 113 K HA -0.198 4.126 4.320 0.006 0.000 0.206 113 K C 2.079 178.689 176.600 0.017 0.000 1.049 113 K CA 1.206 57.484 56.287 -0.014 0.000 0.933 113 K CB -0.275 32.223 32.500 -0.003 0.000 0.717 113 K HN 0.150 nan 8.250 nan 0.000 0.442 114 L N 1.529 122.728 121.223 -0.040 0.000 2.027 114 L HA -0.123 4.220 4.340 0.006 0.000 0.206 114 L C 1.893 178.744 176.870 -0.032 0.000 1.074 114 L CA 1.553 56.373 54.840 -0.033 0.000 0.745 114 L CB -0.288 41.744 42.059 -0.046 0.000 0.898 114 L HN 0.112 nan 8.230 nan 0.000 0.433 115 I N -0.941 119.613 120.570 -0.027 0.000 2.208 115 I HA -0.339 3.835 4.170 0.006 0.000 0.245 115 I C 2.523 178.626 176.117 -0.024 0.000 1.097 115 I CA 1.543 62.836 61.300 -0.012 0.000 1.363 115 I CB -0.514 37.487 38.000 0.003 0.000 1.051 115 I HN 0.450 nan 8.210 nan 0.000 0.413 116 H N 0.861 119.887 119.070 -0.073 0.000 2.319 116 H HA -0.257 4.302 4.556 0.006 0.000 0.299 116 H C 1.882 177.158 175.328 -0.087 0.000 1.092 116 H CA 2.375 58.392 56.048 -0.052 0.000 1.302 116 H CB -0.182 29.580 29.762 0.000 0.000 1.373 116 H HN 0.300 nan 8.280 nan 0.000 0.497 117 D N -0.684 119.682 120.400 -0.057 0.000 2.144 117 D HA -0.141 4.503 4.640 0.006 0.000 0.199 117 D C 2.060 178.217 176.300 -0.239 0.000 0.984 117 D CA 1.233 55.155 54.000 -0.129 0.000 0.834 117 D CB 0.014 40.783 40.800 -0.050 0.000 0.955 117 D HN 0.548 nan 8.370 nan 0.000 0.465 118 Q N -0.733 118.893 119.800 -0.289 0.000 2.119 118 Q HA -0.092 4.251 4.340 0.006 0.000 0.201 118 Q C 2.305 177.840 176.000 -0.775 0.000 0.972 118 Q CA 0.874 56.356 55.803 -0.536 0.000 0.847 118 Q CB -0.068 28.329 28.738 -0.568 0.000 0.903 118 Q HN 0.447 nan 8.270 nan 0.000 0.433 119 M N 0.260 119.528 119.600 -0.554 0.000 2.132 119 M HA -0.162 4.322 4.480 0.006 0.000 0.263 119 M C 2.147 178.210 176.300 -0.396 0.000 1.065 119 M CA 1.376 56.401 55.300 -0.460 0.000 1.122 119 M CB -0.274 32.166 32.600 -0.266 0.000 1.365 119 M HN 0.223 nan 8.290 nan 0.000 0.411 120 L N -0.537 120.459 121.223 -0.378 0.000 2.017 120 L HA -0.116 4.228 4.340 0.006 0.000 0.208 120 L C 2.716 179.451 176.870 -0.224 0.000 1.073 120 L CA 1.413 56.075 54.840 -0.295 0.000 0.745 120 L CB -1.238 40.650 42.059 -0.286 0.000 0.894 120 L HN 0.396 nan 8.230 nan 0.000 0.432 121 G N -0.615 108.050 108.800 -0.224 0.000 2.408 121 G HA2 -0.201 3.763 3.960 0.006 0.000 0.217 121 G HA3 -0.201 3.763 3.960 0.006 0.000 0.217 121 G C 1.698 176.546 174.900 -0.087 0.000 1.150 121 G CA 0.727 45.741 45.100 -0.143 0.000 0.776 121 G HN 0.462 nan 8.290 nan 0.000 0.542 122 A N 0.396 123.114 122.820 -0.170 0.000 2.066 122 A HA 0.133 4.456 4.320 0.006 0.000 0.218 122 A C 2.394 180.123 177.584 0.242 0.000 1.157 122 A CA 2.192 54.265 52.037 0.060 0.000 0.670 122 A CB -0.414 18.561 19.000 -0.042 0.000 0.804 122 A HN 0.506 nan 8.150 nan 0.000 0.453 123 T N -4.217 110.293 114.554 -0.074 0.000 3.054 123 T HA 0.198 4.551 4.350 0.006 0.000 0.255 123 T C 1.553 175.976 174.700 -0.461 0.000 1.035 123 T CA 0.573 62.430 62.100 -0.405 0.000 0.941 123 T CB -0.257 68.227 68.868 -0.639 0.000 1.026 123 T HN 0.277 nan 8.240 nan 0.000 0.533 124 M N 1.596 121.105 119.600 -0.152 0.000 2.195 124 M HA -0.137 4.347 4.480 0.006 0.000 0.260 124 M C 1.931 178.216 176.300 -0.024 0.000 1.066 124 M CA 1.897 57.145 55.300 -0.087 0.000 1.089 124 M CB -0.322 32.276 32.600 -0.005 0.000 1.377 124 M HN 0.629 nan 8.290 nan 0.000 0.411 125 Y N -0.709 119.601 120.300 0.016 0.000 2.571 125 Y HA -0.134 4.419 4.550 0.006 0.000 0.294 125 Y C 1.117 177.118 175.900 0.168 0.000 1.141 125 Y CA 0.887 59.041 58.100 0.091 0.000 1.308 125 Y CB -0.974 37.563 38.460 0.129 0.000 1.002 125 Y HN 0.508 nan 8.280 nan 0.000 0.551 126 Y N -1.711 118.317 120.300 -0.452 0.000 2.729 126 Y HA 0.364 4.918 4.550 0.006 0.000 0.266 126 Y C 1.595 177.372 175.900 -0.206 0.000 1.064 126 Y CA -0.247 57.647 58.100 -0.343 0.000 1.251 126 Y CB -0.566 37.578 38.460 -0.527 0.000 1.379 126 Y HN 0.063 nan 8.280 nan 0.000 0.569 127 S N 0.140 115.577 115.700 -0.438 0.000 2.461 127 S HA 0.220 4.694 4.470 0.006 0.000 0.228 127 S C 1.933 176.453 174.600 -0.133 0.000 1.005 127 S CA 0.718 58.725 58.200 -0.321 0.000 0.942 127 S CB -0.766 62.228 63.200 -0.344 0.000 0.776 127 S HN 1.288 nan 8.310 nan 0.000 0.514 128 G N 1.741 110.487 108.800 -0.089 0.000 2.187 128 G HA2 -0.333 3.631 3.960 0.006 0.000 0.261 128 G HA3 -0.333 3.631 3.960 0.006 0.000 0.261 128 G C 0.603 175.481 174.900 -0.036 0.000 1.000 128 G CA 0.969 46.041 45.100 -0.046 0.000 0.718 128 G HN 1.956 nan 8.290 nan 0.000 0.519 129 S N -4.266 111.410 115.700 -0.041 0.000 3.358 129 S HA 0.195 4.669 4.470 0.006 0.000 0.309 129 S C 1.709 176.322 174.600 0.021 0.000 1.247 129 S CA 1.807 60.004 58.200 -0.005 0.000 0.961 129 S CB -1.570 61.643 63.200 0.022 0.000 1.074 129 S HN 2.875 nan 8.310 nan 0.000 0.625 130 G N -1.435 107.364 108.800 -0.002 0.000 2.349 130 G HA2 0.717 4.680 3.960 0.006 0.000 0.294 130 G HA3 0.717 4.680 3.960 0.006 0.000 0.294 130 G C 0.330 175.220 174.900 -0.017 0.000 1.380 130 G CA 0.850 45.962 45.100 0.020 0.000 0.811 130 G HN 2.271 nan 8.290 nan 0.000 0.519 131 G N -1.016 107.772 108.800 -0.019 0.000 2.598 131 G HA2 0.107 4.071 3.960 0.006 0.000 0.244 131 G HA3 0.107 4.071 3.960 0.006 0.000 0.244 131 G C 1.201 176.055 174.900 -0.077 0.000 1.302 131 G CA 0.549 45.600 45.100 -0.082 0.000 0.903 131 G HN 2.169 nan 8.290 nan 0.000 0.575 132 L N 0.205 121.375 121.223 -0.088 0.000 2.026 132 L HA -0.219 4.124 4.340 0.006 0.000 0.231 132 L C 3.134 179.995 176.870 -0.015 0.000 1.095 132 L CA 3.610 58.416 54.840 -0.056 0.000 0.810 132 L CB -1.047 40.986 42.059 -0.043 0.000 0.909 132 L HN 0.988 nan 8.230 nan 0.000 0.444 133 V N -1.052 118.853 119.914 -0.014 0.000 2.343 133 V HA -0.316 3.808 4.120 0.006 0.000 0.247 133 V C 2.470 178.547 176.094 -0.030 0.000 1.051 133 V CA 2.074 64.361 62.300 -0.022 0.000 1.036 133 V CB -0.667 31.091 31.823 -0.109 0.000 0.654 133 V HN 0.596 nan 8.190 nan 0.000 0.451 134 M N 0.900 120.490 119.600 -0.017 0.000 2.229 134 M HA -0.069 4.415 4.480 0.006 0.000 0.264 134 M C 1.785 178.139 176.300 0.091 0.000 1.063 134 M CA 1.511 56.829 55.300 0.030 0.000 1.114 134 M CB -0.914 31.726 32.600 0.066 0.000 1.387 134 M HN 0.324 nan 8.290 nan 0.000 0.420 135 N N -0.702 118.050 118.700 0.088 0.000 2.166 135 N HA -0.115 4.629 4.740 0.006 0.000 0.186 135 N C 1.564 177.145 175.510 0.119 0.000 1.019 135 N CA 2.011 55.152 53.050 0.150 0.000 0.856 135 N CB -0.865 37.658 38.487 0.060 0.000 0.993 135 N HN 0.405 nan 8.380 nan 0.000 0.426 136 T N 1.451 116.050 114.554 0.074 0.000 2.737 136 T HA 0.050 4.404 4.350 0.006 0.000 0.265 136 T C 2.084 176.821 174.700 0.062 0.000 1.038 136 T CA 0.621 62.763 62.100 0.069 0.000 1.144 136 T CB -0.196 68.712 68.868 0.067 0.000 0.866 136 T HN 0.164 nan 8.240 nan 0.000 0.434 137 I N 1.287 121.883 120.570 0.043 0.000 2.208 137 I HA -0.189 3.984 4.170 0.006 0.000 0.245 137 I C 2.678 178.856 176.117 0.102 0.000 1.097 137 I CA 0.991 62.313 61.300 0.036 0.000 1.363 137 I CB -0.390 37.596 38.000 -0.025 0.000 1.051 137 I HN 0.192 nan 8.210 nan 0.000 0.413 138 S N -0.166 115.608 115.700 0.122 0.000 2.370 138 S HA -0.248 4.226 4.470 0.006 0.000 0.226 138 S C 2.170 176.808 174.600 0.064 0.000 1.033 138 S CA 1.479 59.760 58.200 0.134 0.000 1.011 138 S CB -0.681 62.610 63.200 0.150 0.000 0.852 138 S HN 0.580 nan 8.310 nan 0.000 0.457 139 C N 1.408 120.732 119.300 0.040 0.000 2.429 139 C HA -0.024 4.440 4.460 0.006 0.000 0.277 139 C C 2.630 177.633 174.990 0.023 0.000 1.262 139 C CA 0.721 59.726 59.018 -0.022 0.000 1.733 139 C CB -1.306 26.443 27.740 0.015 0.000 2.010 139 C HN 0.412 nan 8.230 nan 0.000 0.483 140 V N 0.659 120.616 119.914 0.071 0.000 2.307 140 V HA -0.195 3.929 4.120 0.006 0.000 0.245 140 V C 2.172 178.337 176.094 0.118 0.000 1.045 140 V CA 2.604 64.959 62.300 0.092 0.000 1.024 140 V CB -0.861 31.012 31.823 0.083 0.000 0.651 140 V HN 0.595 nan 8.190 nan 0.000 0.449 141 D N -0.030 120.463 120.400 0.156 0.000 2.123 141 D HA -0.190 4.454 4.640 0.006 0.000 0.196 141 D C 2.036 178.523 176.300 0.311 0.000 0.992 141 D CA 1.517 55.653 54.000 0.225 0.000 0.833 141 D CB -0.151 40.819 40.800 0.284 0.000 0.954 141 D HN 0.384 nan 8.370 nan 0.000 0.455 142 L N -0.087 121.259 121.223 0.206 0.000 2.093 142 L HA -0.075 4.268 4.340 0.006 0.000 0.208 142 L C 2.608 179.657 176.870 0.298 0.000 1.085 142 L CA 1.017 55.984 54.840 0.212 0.000 0.755 142 L CB -0.525 41.348 42.059 -0.311 0.000 0.904 142 L HN 0.097 nan 8.230 nan 0.000 0.435 143 A N 0.133 123.045 122.820 0.154 0.000 1.933 143 A HA -0.152 4.172 4.320 0.006 0.000 0.218 143 A C 2.254 179.970 177.584 0.219 0.000 1.175 143 A CA 1.349 53.497 52.037 0.185 0.000 0.628 143 A CB -0.603 18.500 19.000 0.171 0.000 0.814 143 A HN 0.353 nan 8.150 nan 0.000 0.444 144 L N -2.804 118.521 121.223 0.170 0.000 2.056 144 L HA -0.193 4.150 4.340 0.006 0.000 0.207 144 L C 2.585 179.504 176.870 0.081 0.000 1.078 144 L CA 1.270 56.149 54.840 0.065 0.000 0.749 144 L CB -0.501 41.519 42.059 -0.066 0.000 0.901 144 L HN 0.600 nan 8.230 nan 0.000 0.433 145 W N 0.573 121.987 121.300 0.190 0.000 2.363 145 W HA -0.217 4.447 4.660 0.006 0.000 0.296 145 W C 2.372 178.940 176.519 0.081 0.000 1.212 145 W CA 1.280 58.730 57.345 0.175 0.000 1.260 145 W CB -0.205 29.380 29.460 0.207 0.000 1.131 145 W HN 0.222 nan 8.180 nan 0.000 0.530 146 D N 0.029 120.672 120.400 0.404 0.000 2.097 146 D HA -0.203 4.441 4.640 0.006 0.000 0.195 146 D C 2.042 178.444 176.300 0.171 0.000 0.989 146 D CA 1.361 55.506 54.000 0.241 0.000 0.827 146 D CB -0.350 40.668 40.800 0.364 0.000 0.966 146 D HN -0.016 nan 8.370 nan 0.000 0.456 147 L N -0.324 121.022 121.223 0.205 0.000 2.017 147 L HA -0.060 4.283 4.340 0.006 0.000 0.208 147 L C 2.035 179.012 176.870 0.177 0.000 1.073 147 L CA 1.600 56.546 54.840 0.176 0.000 0.745 147 L CB -1.090 41.068 42.059 0.165 0.000 0.894 147 L HN 0.094 nan 8.230 nan 0.000 0.432 148 F N 0.694 120.644 119.950 0.000 0.000 2.095 148 F HA -0.067 4.464 4.527 0.006 0.000 0.298 148 F C 2.234 178.032 175.800 -0.005 0.000 1.104 148 F CA 1.587 59.567 58.000 -0.034 0.000 1.232 148 F CB -1.150 37.778 39.000 -0.120 0.000 0.987 148 F HN 0.153 nan 8.300 nan 0.000 0.475 149 G N -0.060 108.711 108.800 -0.049 0.000 2.422 149 G HA2 -0.257 3.706 3.960 0.006 0.000 0.218 149 G HA3 -0.257 3.706 3.960 0.006 0.000 0.218 149 G C 1.790 176.605 174.900 -0.142 0.000 1.146 149 G CA 0.780 45.767 45.100 -0.189 0.000 0.769 149 G HN 0.368 nan 8.290 nan 0.000 0.547 150 K N -0.117 120.256 120.400 -0.045 0.000 2.155 150 K HA 0.070 4.394 4.320 0.006 0.000 0.203 150 K C 2.520 179.109 176.600 -0.018 0.000 1.052 150 K CA 0.636 56.917 56.287 -0.009 0.000 0.948 150 K CB -0.095 32.439 32.500 0.057 0.000 0.728 150 K HN 0.211 nan 8.250 nan 0.000 0.448 151 V N 0.886 120.789 119.914 -0.018 0.000 2.307 151 V HA -0.187 3.937 4.120 0.006 0.000 0.245 151 V C 2.159 178.208 176.094 -0.075 0.000 1.045 151 V CA 1.399 63.692 62.300 -0.011 0.000 1.024 151 V CB -0.118 31.734 31.823 0.050 0.000 0.651 151 V HN 0.060 nan 8.190 nan 0.000 0.449 152 V N 0.125 119.923 119.914 -0.193 0.000 2.548 152 V HA 0.134 4.257 4.120 0.006 0.000 0.249 152 V C 1.762 177.764 176.094 -0.153 0.000 1.055 152 V CA 1.559 63.720 62.300 -0.231 0.000 1.065 152 V CB -0.686 30.862 31.823 -0.457 0.000 0.681 152 V HN 0.798 nan 8.190 nan 0.000 0.462 153 G N 0.074 108.794 108.800 -0.133 0.000 2.140 153 G HA2 -0.192 3.771 3.960 0.006 0.000 0.211 153 G HA3 -0.192 3.771 3.960 0.006 0.000 0.211 153 G C -0.311 174.527 174.900 -0.103 0.000 1.013 153 G CA 0.113 45.160 45.100 -0.088 0.000 0.705 153 G HN 0.399 nan 8.290 nan 0.000 0.508 154 L N -0.563 120.573 121.223 -0.145 0.000 2.371 154 L HA 0.562 4.906 4.340 0.006 0.000 0.262 154 L C -2.381 174.392 176.870 -0.163 0.000 1.006 154 L CA -2.637 52.109 54.840 -0.156 0.000 0.818 154 L CB 2.679 44.625 42.059 -0.188 0.000 1.354 154 L HN -0.141 nan 8.230 nan 0.000 0.415 155 P HA 0.074 nan 4.420 nan 0.000 0.271 155 P C 0.779 177.980 177.300 -0.165 0.000 1.218 155 P CA -0.361 62.688 63.100 -0.086 0.000 0.780 155 P CB 0.960 32.681 31.700 0.034 0.000 0.901 156 V N 2.356 122.117 119.914 -0.255 0.000 2.392 156 V HA -0.280 3.844 4.120 0.006 0.000 0.249 156 V C 2.053 178.126 176.094 -0.035 0.000 1.059 156 V CA 2.170 64.308 62.300 -0.269 0.000 1.051 156 V CB -1.648 29.738 31.823 -0.729 0.000 0.658 156 V HN 0.661 nan 8.190 nan 0.000 0.455 157 Y N 1.021 121.420 120.300 0.164 0.000 2.333 157 Y HA -0.149 4.405 4.550 0.006 0.000 0.290 157 Y C 2.177 178.062 175.900 -0.025 0.000 1.144 157 Y CA 1.460 59.572 58.100 0.019 0.000 1.228 157 Y CB -0.576 37.852 38.460 -0.053 0.000 0.985 157 Y HN 0.137 nan 8.280 nan 0.000 0.542 158 K N 0.580 120.636 120.400 -0.573 0.000 2.137 158 K HA 0.057 4.381 4.320 0.006 0.000 0.202 158 K C 1.991 178.482 176.600 -0.182 0.000 1.052 158 K CA 1.107 57.122 56.287 -0.454 0.000 0.961 158 K CB -0.141 32.032 32.500 -0.544 0.000 0.741 158 K HN 0.369 nan 8.250 nan 0.000 0.452 159 L N 1.036 122.178 121.223 -0.136 0.000 2.131 159 L HA -0.152 4.191 4.340 0.006 0.000 0.210 159 L C 2.056 178.944 176.870 0.031 0.000 1.092 159 L CA 1.000 55.827 54.840 -0.022 0.000 0.759 159 L CB -0.334 41.758 42.059 0.055 0.000 0.903 159 L HN 0.172 nan 8.230 nan 0.000 0.435 160 L N -0.640 120.572 121.223 -0.018 0.000 2.552 160 L HA 0.041 4.384 4.340 0.006 0.000 0.227 160 L C 1.351 178.240 176.870 0.031 0.000 1.146 160 L CA 0.769 55.605 54.840 -0.006 0.000 0.858 160 L CB -0.309 41.713 42.059 -0.063 0.000 0.969 160 L HN 0.520 nan 8.230 nan 0.000 0.451 161 G N -1.017 107.795 108.800 0.021 0.000 2.173 161 G HA2 0.070 4.033 3.960 0.006 0.000 0.142 161 G HA3 0.070 4.033 3.960 0.006 0.000 0.142 161 G C 0.497 175.420 174.900 0.039 0.000 1.019 161 G CA -0.332 44.787 45.100 0.032 0.000 0.699 161 G HN 0.699 nan 8.290 nan 0.000 0.495 162 G N -0.754 108.075 108.800 0.048 0.000 2.758 162 G HA2 0.435 4.398 3.960 0.006 0.000 0.686 162 G HA3 0.435 4.398 3.960 0.006 0.000 0.686 162 G C 0.377 175.382 174.900 0.175 0.000 1.389 162 G CA 0.744 45.918 45.100 0.122 0.000 0.845 162 G HN 2.119 nan 8.290 nan 0.000 0.572 163 A N -0.596 122.363 122.820 0.232 0.000 2.407 163 A HA 0.703 5.026 4.320 0.006 0.000 0.248 163 A C 1.612 179.194 177.584 -0.003 0.000 1.082 163 A CA 0.683 52.734 52.037 0.023 0.000 0.785 163 A CB 0.934 19.849 19.000 -0.141 0.000 1.020 163 A HN 2.350 nan 8.150 nan 0.000 0.489 164 V N -0.571 119.320 119.914 -0.038 0.000 3.427 164 V HA 0.397 4.521 4.120 0.006 0.000 0.305 164 V C 0.308 176.376 176.094 -0.043 0.000 1.412 164 V CA 0.287 62.576 62.300 -0.019 0.000 1.086 164 V CB -1.571 30.256 31.823 0.006 0.000 0.964 164 V HN 0.950 nan 8.190 nan 0.000 0.439 165 R N -1.818 118.629 120.500 -0.088 0.000 2.643 165 R HA 0.515 4.859 4.340 0.006 0.000 0.269 165 R C -0.899 175.296 176.300 -0.175 0.000 1.037 165 R CA -0.601 55.436 56.100 -0.106 0.000 0.894 165 R CB 1.111 31.350 30.300 -0.101 0.000 1.238 165 R HN -0.060 nan 8.270 nan 0.000 0.459 166 D N 0.835 121.130 120.400 -0.175 0.000 2.317 166 D HA -0.054 4.590 4.640 0.006 0.000 0.211 166 D C -0.181 175.837 176.300 -0.471 0.000 0.966 166 D CA 1.314 55.134 54.000 -0.300 0.000 0.876 166 D CB 0.442 41.136 40.800 -0.176 0.000 0.927 166 D HN 0.637 nan 8.370 nan 0.000 0.519 167 E N -0.558 119.469 120.200 -0.288 0.000 2.412 167 E HA 0.455 4.808 4.350 0.006 0.000 0.279 167 E C -1.075 175.403 176.600 -0.202 0.000 0.984 167 E CA -0.776 55.475 56.400 -0.249 0.000 0.788 167 E CB 1.412 31.042 29.700 -0.117 0.000 1.277 167 E HN -0.173 nan 8.360 nan 0.000 0.455 168 I N 2.168 122.609 120.570 -0.214 0.000 2.331 168 I HA 0.150 4.323 4.170 0.006 0.000 0.292 168 I C -0.051 175.893 176.117 -0.289 0.000 0.998 168 I CA -0.667 60.445 61.300 -0.313 0.000 1.267 168 I CB 1.464 39.181 38.000 -0.471 0.000 1.386 168 I HN 0.502 nan 8.210 nan 0.000 0.476 169 Q N 5.986 125.632 119.800 -0.257 0.000 2.256 169 Q HA 0.594 4.937 4.340 0.006 0.000 0.257 169 Q C -1.640 174.263 176.000 -0.162 0.000 0.936 169 Q CA -0.541 55.197 55.803 -0.107 0.000 0.903 169 Q CB 1.834 30.552 28.738 -0.033 0.000 1.263 169 Q HN 0.401 nan 8.270 nan 0.000 0.440 170 F N 1.654 121.676 119.950 0.120 0.000 2.538 170 F HA 0.481 5.012 4.527 0.007 0.000 0.325 170 F C -0.533 175.503 175.800 0.395 0.000 1.066 170 F CA -1.067 57.099 58.000 0.276 0.000 0.946 170 F CB 1.419 40.629 39.000 0.349 0.000 1.199 170 F HN 0.616 nan 8.300 nan 0.000 0.473 171 Y N 0.576 121.166 120.300 0.483 0.000 2.487 171 Y HA 0.893 5.446 4.550 0.006 0.000 0.337 171 Y C -0.994 174.957 175.900 0.085 0.000 1.076 171 Y CA -1.919 56.300 58.100 0.198 0.000 1.115 171 Y CB 0.961 39.480 38.460 0.099 0.000 1.235 171 Y HN 0.686 nan 8.280 nan 0.000 0.468 172 A N 1.925 124.661 122.820 -0.142 0.000 2.330 172 A HA 0.695 5.019 4.320 0.006 0.000 0.327 172 A C -0.732 176.771 177.584 -0.136 0.000 1.155 172 A CA -0.781 50.980 52.037 -0.460 0.000 0.803 172 A CB 0.672 19.046 19.000 -1.042 0.000 1.208 172 A HN 0.807 nan 8.150 nan 0.000 0.477 173 T N 1.360 115.817 114.554 -0.162 0.000 2.749 173 T HA 0.724 5.078 4.350 0.006 0.000 0.287 173 T C 0.347 174.810 174.700 -0.396 0.000 0.970 173 T CA 0.428 62.477 62.100 -0.084 0.000 0.980 173 T CB 1.218 70.132 68.868 0.077 0.000 0.924 173 T HN 1.625 nan 8.240 nan 0.000 0.456 174 G N 0.844 109.252 108.800 -0.653 0.000 2.315 174 G HA2 0.484 4.447 3.960 0.006 0.000 0.294 174 G HA3 0.484 4.447 3.960 0.006 0.000 0.294 174 G C 0.158 174.558 174.900 -0.833 0.000 1.300 174 G CA -0.167 44.017 45.100 -1.527 0.000 0.843 174 G HN 0.638 nan 8.290 nan 0.000 0.527 175 A N -0.736 121.632 122.820 -0.753 0.000 2.238 175 A HA 0.373 4.696 4.320 0.006 0.000 0.208 175 A C 1.076 178.576 177.584 -0.140 0.000 1.177 175 A CA 0.806 52.724 52.037 -0.197 0.000 0.804 175 A CB -0.072 18.951 19.000 0.038 0.000 0.823 175 A HN 0.274 nan 8.150 nan 0.000 0.482 176 R N -0.535 119.840 120.500 -0.208 0.000 2.651 176 R HA 0.249 4.592 4.340 0.006 0.000 0.282 176 R C -2.562 173.689 176.300 -0.082 0.000 1.565 176 R CA -1.926 54.104 56.100 -0.117 0.000 1.661 176 R CB 0.086 30.320 30.300 -0.109 0.000 1.189 176 R HN 0.140 nan 8.270 nan 0.000 0.621 177 P HA -0.178 nan 4.420 nan 0.000 0.218 177 P C 0.914 178.181 177.300 -0.056 0.000 1.148 177 P CA 1.256 64.417 63.100 0.102 0.000 0.822 177 P CB 0.342 32.164 31.700 0.205 0.000 0.784 178 D N -0.214 120.117 120.400 -0.115 0.000 2.117 178 D HA -0.153 4.490 4.640 0.006 0.000 0.197 178 D C 1.885 178.081 176.300 -0.173 0.000 0.987 178 D CA 1.231 55.112 54.000 -0.199 0.000 0.829 178 D CB -1.220 39.503 40.800 -0.129 0.000 0.961 178 D HN 0.207 nan 8.370 nan 0.000 0.460 179 L N 0.314 121.479 121.223 -0.097 0.000 2.156 179 L HA 0.025 4.369 4.340 0.006 0.000 0.208 179 L C 2.802 179.669 176.870 -0.006 0.000 1.095 179 L CA 0.916 55.721 54.840 -0.057 0.000 0.770 179 L CB -0.472 41.562 42.059 -0.040 0.000 0.914 179 L HN 0.063 nan 8.230 nan 0.000 0.439 180 A N 0.342 123.179 122.820 0.027 0.000 1.933 180 A HA -0.244 4.079 4.320 0.006 0.000 0.218 180 A C 2.407 180.147 177.584 0.261 0.000 1.175 180 A CA 1.827 53.998 52.037 0.223 0.000 0.628 180 A CB -0.391 18.712 19.000 0.172 0.000 0.814 180 A HN 0.319 nan 8.150 nan 0.000 0.444 181 K N -0.074 120.246 120.400 -0.134 0.000 2.057 181 K HA -0.197 4.127 4.320 0.006 0.000 0.207 181 K C 1.848 178.369 176.600 -0.132 0.000 1.049 181 K CA 1.719 57.788 56.287 -0.364 0.000 0.931 181 K CB -0.198 31.712 32.500 -0.983 0.000 0.714 181 K HN 0.620 nan 8.250 nan 0.000 0.440 182 E N 0.127 120.257 120.200 -0.117 0.000 2.110 182 E HA -0.176 4.178 4.350 0.006 0.000 0.193 182 E C 1.896 178.466 176.600 -0.050 0.000 0.988 182 E CA 1.418 57.770 56.400 -0.079 0.000 0.804 182 E CB -0.047 29.612 29.700 -0.069 0.000 0.745 182 E HN 0.390 nan 8.360 nan 0.000 0.458 183 M N -0.986 118.615 119.600 0.001 0.000 2.630 183 M HA 0.024 4.508 4.480 0.006 0.000 0.254 183 M C 1.219 177.402 176.300 -0.195 0.000 1.092 183 M CA 0.967 56.238 55.300 -0.049 0.000 1.087 183 M CB 0.561 33.210 32.600 0.082 0.000 1.453 183 M HN 0.347 nan 8.290 nan 0.000 0.509 184 G N -0.118 108.611 108.800 -0.118 0.000 2.179 184 G HA2 -0.212 3.752 3.960 0.006 0.000 0.220 184 G HA3 -0.212 3.752 3.960 0.006 0.000 0.220 184 G C -0.014 174.791 174.900 -0.159 0.000 0.990 184 G CA -0.704 44.296 45.100 -0.168 0.000 0.646 184 G HN 0.308 nan 8.290 nan 0.000 0.517 185 F N 0.790 120.781 119.950 0.069 0.000 2.490 185 F HA 0.436 4.966 4.527 0.006 0.000 0.336 185 F C 2.194 178.058 175.800 0.107 0.000 1.178 185 F CA 0.179 58.243 58.000 0.106 0.000 1.301 185 F CB 0.517 39.613 39.000 0.161 0.000 1.175 185 F HN 0.147 nan 8.300 nan 0.000 0.593 186 I N -0.926 119.680 120.570 0.060 0.000 3.578 186 I HA 0.455 4.629 4.170 0.006 0.000 0.295 186 I C 0.667 176.224 176.117 -0.933 0.000 1.280 186 I CA 0.434 61.492 61.300 -0.404 0.000 1.347 186 I CB -0.537 37.046 38.000 -0.696 0.000 1.051 186 I HN 0.484 nan 8.210 nan 0.000 0.460 187 G N -0.023 108.259 108.800 -0.864 0.000 2.451 187 G HA2 0.539 4.502 3.960 0.006 0.000 0.292 187 G HA3 0.539 4.502 3.960 0.006 0.000 0.292 187 G C -1.495 173.004 174.900 -0.668 0.000 1.427 187 G CA -0.241 43.998 45.100 -1.436 0.000 0.792 187 G HN 0.263 nan 8.290 nan 0.000 0.498 188 G N -0.282 108.246 108.800 -0.453 0.000 2.707 188 G HA2 0.579 4.542 3.960 0.006 0.000 0.299 188 G HA3 0.579 4.542 3.960 0.006 0.000 0.299 188 G C -1.088 173.766 174.900 -0.076 0.000 1.442 188 G CA -0.566 44.529 45.100 -0.009 0.000 1.009 188 G HN 0.551 nan 8.290 nan 0.000 0.515 189 K N 2.661 123.055 120.400 -0.010 0.000 2.213 189 K HA 0.640 4.964 4.320 0.006 0.000 0.270 189 K C -0.095 176.502 176.600 -0.005 0.000 1.002 189 K CA -0.544 55.710 56.287 -0.056 0.000 0.868 189 K CB 0.944 33.490 32.500 0.077 0.000 1.093 189 K HN 0.450 nan 8.250 nan 0.000 0.454 190 M N 5.596 125.194 119.600 -0.002 0.000 2.508 190 M HA 0.437 4.921 4.480 0.006 0.000 0.327 190 M C -2.236 174.119 176.300 0.091 0.000 1.160 190 M CA -2.201 53.119 55.300 0.033 0.000 0.980 190 M CB 1.979 34.606 32.600 0.045 0.000 1.693 190 M HN 0.470 nan 8.290 nan 0.000 0.452 191 P HA 0.192 nan 4.420 nan 0.000 0.281 191 P C -0.877 176.353 177.300 -0.117 0.000 1.249 191 P CA -0.381 62.762 63.100 0.071 0.000 0.810 191 P CB 0.769 32.543 31.700 0.124 0.000 1.008 192 T N -0.922 113.613 114.554 -0.032 0.000 2.904 192 T HA 0.227 4.581 4.350 0.006 0.000 0.290 192 T C 0.888 175.453 174.700 -0.224 0.000 1.018 192 T CA -0.273 61.826 62.100 -0.002 0.000 1.075 192 T CB 0.427 69.397 68.868 0.170 0.000 0.986 192 T HN 0.413 nan 8.240 nan 0.000 0.523 193 H N -0.037 119.046 119.070 0.022 0.000 2.874 193 H HA 0.214 4.774 4.556 0.007 0.000 0.264 193 H C -0.512 174.485 175.328 -0.551 0.000 1.007 193 H CA -0.196 55.688 56.048 -0.273 0.000 1.207 193 H CB 0.410 29.872 29.762 -0.499 0.000 1.487 193 H HN 0.629 nan 8.280 nan 0.000 0.505 194 W N 0.367 121.841 121.300 0.291 0.000 2.799 194 W HA 0.574 5.237 4.660 0.005 0.000 0.349 194 W C 0.469 177.017 176.519 0.048 0.000 1.100 194 W CA -0.833 56.618 57.345 0.177 0.000 1.174 194 W CB 1.283 30.835 29.460 0.153 0.000 1.427 194 W HN -0.038 nan 8.180 nan 0.000 0.547 195 G N -0.010 108.753 108.800 -0.061 0.000 3.105 195 G HA2 0.496 4.459 3.960 0.006 0.000 0.277 195 G HA3 0.496 4.459 3.960 0.006 0.000 0.277 195 G C -2.420 171.868 174.900 -1.020 0.000 1.375 195 G CA -1.383 43.444 45.100 -0.454 0.000 0.962 195 G HN 0.141 nan 8.290 nan 0.000 0.541 196 P HA -0.199 nan 4.420 nan 0.000 0.216 196 P C 1.532 178.658 177.300 -0.290 0.000 1.154 196 P CA 1.862 64.511 63.100 -0.752 0.000 0.865 196 P CB -0.086 31.425 31.700 -0.314 0.000 0.789 197 H N -1.789 117.184 119.070 -0.161 0.000 2.518 197 H HA -0.014 4.545 4.556 0.006 0.000 0.289 197 H C 0.774 176.113 175.328 0.019 0.000 1.051 197 H CA 1.036 57.051 56.048 -0.054 0.000 1.280 197 H CB -0.973 28.758 29.762 -0.053 0.000 1.380 197 H HN 0.212 nan 8.280 nan 0.000 0.566 198 D N 0.926 121.129 120.400 -0.328 0.000 2.354 198 D HA 0.102 4.746 4.640 0.006 0.000 0.209 198 D C 1.569 177.876 176.300 0.012 0.000 1.015 198 D CA 0.842 54.784 54.000 -0.096 0.000 0.867 198 D CB 0.429 41.220 40.800 -0.015 0.000 0.933 198 D HN 0.566 nan 8.370 nan 0.000 0.520 199 G N 2.184 111.030 108.800 0.078 0.000 2.594 199 G HA2 -0.365 3.598 3.960 0.006 0.000 0.297 199 G HA3 -0.365 3.598 3.960 0.006 0.000 0.297 199 G C 0.705 175.714 174.900 0.181 0.000 1.273 199 G CA 0.478 45.680 45.100 0.170 0.000 0.974 199 G HN 0.147 nan 8.290 nan 0.000 0.552 200 D N 0.569 121.017 120.400 0.080 0.000 2.182 200 D HA -0.037 4.606 4.640 0.006 0.000 0.201 200 D C 2.766 179.062 176.300 -0.006 0.000 0.986 200 D CA 1.945 55.963 54.000 0.030 0.000 0.847 200 D CB -0.538 40.267 40.800 0.009 0.000 0.942 200 D HN 0.717 nan 8.370 nan 0.000 0.467 201 A N 1.117 123.912 122.820 -0.042 0.000 1.898 201 A HA -0.021 4.302 4.320 0.006 0.000 0.216 201 A C 2.422 179.885 177.584 -0.200 0.000 1.181 201 A CA 1.952 53.908 52.037 -0.135 0.000 0.620 201 A CB -0.990 17.898 19.000 -0.185 0.000 0.819 201 A HN 0.302 nan 8.150 nan 0.000 0.442 202 G N 0.027 108.767 108.800 -0.101 0.000 2.418 202 G HA2 -0.174 3.789 3.960 0.006 0.000 0.217 202 G HA3 -0.174 3.789 3.960 0.006 0.000 0.217 202 G C 1.526 176.520 174.900 0.157 0.000 1.158 202 G CA 1.106 46.215 45.100 0.015 0.000 0.771 202 G HN 0.470 nan 8.290 nan 0.000 0.545 203 I N 0.038 120.679 120.570 0.119 0.000 2.226 203 I HA -0.137 4.037 4.170 0.006 0.000 0.245 203 I C 2.830 178.967 176.117 0.033 0.000 1.100 203 I CA 1.196 62.504 61.300 0.013 0.000 1.374 203 I CB -0.216 37.715 38.000 -0.116 0.000 1.057 203 I HN 0.114 nan 8.210 nan 0.000 0.413 204 R N 1.381 121.882 120.500 0.001 0.000 2.081 204 R HA -0.194 4.150 4.340 0.006 0.000 0.235 204 R C 2.266 178.569 176.300 0.005 0.000 1.131 204 R CA 1.600 57.700 56.100 0.000 0.000 0.960 204 R CB -0.016 30.265 30.300 -0.031 0.000 0.856 204 R HN 0.267 nan 8.270 nan 0.000 0.436 205 K N -0.087 120.290 120.400 -0.038 0.000 2.025 205 K HA -0.109 4.214 4.320 0.006 0.000 0.207 205 K C 1.717 178.419 176.600 0.169 0.000 1.049 205 K CA 1.547 57.836 56.287 0.004 0.000 0.933 205 K CB -0.049 32.327 32.500 -0.206 0.000 0.714 205 K HN 0.232 nan 8.250 nan 0.000 0.438 206 D N 0.517 121.077 120.400 0.266 0.000 2.183 206 D HA -0.076 4.568 4.640 0.006 0.000 0.203 206 D C 1.771 178.163 176.300 0.152 0.000 0.969 206 D CA 0.914 55.082 54.000 0.280 0.000 0.842 206 D CB 0.035 41.033 40.800 0.330 0.000 0.957 206 D HN 0.185 nan 8.370 nan 0.000 0.484 207 A N 1.043 123.934 122.820 0.117 0.000 1.930 207 A HA 0.018 4.342 4.320 0.006 0.000 0.217 207 A C 2.300 179.873 177.584 -0.019 0.000 1.175 207 A CA 1.749 53.847 52.037 0.102 0.000 0.627 207 A CB -0.446 18.650 19.000 0.160 0.000 0.815 207 A HN 0.216 nan 8.150 nan 0.000 0.443 208 A N -0.498 122.316 122.820 -0.009 0.000 1.930 208 A HA -0.103 4.220 4.320 0.006 0.000 0.217 208 A C 2.234 179.759 177.584 -0.098 0.000 1.175 208 A CA 1.746 53.737 52.037 -0.076 0.000 0.627 208 A CB -0.533 18.453 19.000 -0.023 0.000 0.815 208 A HN 0.628 nan 8.150 nan 0.000 0.443 209 M N -0.267 119.326 119.600 -0.010 0.000 2.117 209 M HA -0.130 4.354 4.480 0.006 0.000 0.262 209 M C 1.846 178.115 176.300 -0.053 0.000 1.065 209 M CA 2.000 57.308 55.300 0.012 0.000 1.114 209 M CB -0.208 32.462 32.600 0.117 0.000 1.361 209 M HN 0.198 nan 8.290 nan 0.000 0.408 210 V N 0.922 120.787 119.914 -0.083 0.000 2.307 210 V HA -0.221 3.903 4.120 0.006 0.000 0.245 210 V C 2.743 178.641 176.094 -0.327 0.000 1.045 210 V CA 1.862 64.086 62.300 -0.126 0.000 1.024 210 V CB -1.446 30.349 31.823 -0.047 0.000 0.651 210 V HN 0.661 nan 8.190 nan 0.000 0.449 211 A N 0.243 122.650 122.820 -0.689 0.000 1.908 211 A HA -0.331 3.992 4.320 0.006 0.000 0.218 211 A C 2.034 179.375 177.584 -0.405 0.000 1.181 211 A CA 2.363 53.783 52.037 -1.029 0.000 0.627 211 A CB -0.757 17.505 19.000 -1.230 0.000 0.818 211 A HN 0.639 nan 8.150 nan 0.000 0.445 212 D N -1.176 119.073 120.400 -0.251 0.000 2.097 212 D HA -0.165 4.479 4.640 0.006 0.000 0.195 212 D C 1.910 178.156 176.300 -0.091 0.000 0.989 212 D CA 1.589 55.512 54.000 -0.129 0.000 0.827 212 D CB -0.140 40.609 40.800 -0.084 0.000 0.966 212 D HN 0.245 nan 8.370 nan 0.000 0.456 213 M N -0.029 119.524 119.600 -0.079 0.000 2.229 213 M HA -0.022 4.461 4.480 0.006 0.000 0.264 213 M C 2.180 178.475 176.300 -0.009 0.000 1.063 213 M CA 0.831 56.111 55.300 -0.033 0.000 1.114 213 M CB -0.778 31.824 32.600 0.003 0.000 1.387 213 M HN 0.053 nan 8.290 nan 0.000 0.420 214 R N 0.912 121.396 120.500 -0.026 0.000 2.092 214 R HA -0.096 4.247 4.340 0.006 0.000 0.231 214 R C 1.982 178.297 176.300 0.025 0.000 1.119 214 R CA 1.480 57.601 56.100 0.034 0.000 0.970 214 R CB -0.556 29.778 30.300 0.057 0.000 0.864 214 R HN 0.248 nan 8.270 nan 0.000 0.440 215 E N 0.836 121.027 120.200 -0.016 0.000 2.051 215 E HA -0.171 4.182 4.350 0.006 0.000 0.192 215 E C 1.544 178.133 176.600 -0.019 0.000 0.991 215 E CA 1.460 57.855 56.400 -0.009 0.000 0.799 215 E CB 0.060 29.744 29.700 -0.028 0.000 0.748 215 E HN 0.399 nan 8.360 nan 0.000 0.449 216 K N -0.695 119.683 120.400 -0.037 0.000 2.155 216 K HA -0.025 4.298 4.320 0.006 0.000 0.203 216 K C 2.164 178.712 176.600 -0.086 0.000 1.052 216 K CA 1.138 57.391 56.287 -0.058 0.000 0.948 216 K CB 0.098 32.557 32.500 -0.068 0.000 0.728 216 K HN 0.165 nan 8.250 nan 0.000 0.448 217 C N 0.186 119.442 119.300 -0.075 0.000 2.780 217 C HA 0.304 4.767 4.460 0.006 0.000 0.267 217 C C 1.034 176.010 174.990 -0.023 0.000 1.266 217 C CA -0.073 58.866 59.018 -0.131 0.000 1.709 217 C CB -0.722 26.935 27.740 -0.138 0.000 1.975 217 C HN 0.701 nan 8.230 nan 0.000 0.582 218 G N 1.902 110.718 108.800 0.027 0.000 2.756 218 G HA2 -0.122 3.842 3.960 0.006 0.000 0.678 218 G HA3 -0.122 3.842 3.960 0.006 0.000 0.678 218 G C -1.699 173.266 174.900 0.109 0.000 1.349 218 G CA -0.053 45.080 45.100 0.055 0.000 0.847 218 G HN 0.046 nan 8.290 nan 0.000 0.548 219 P HA 0.070 nan 4.420 nan 0.000 0.222 219 P C 0.706 178.094 177.300 0.146 0.000 1.153 219 P CA 1.579 64.749 63.100 0.115 0.000 0.798 219 P CB 0.203 31.955 31.700 0.086 0.000 0.796 220 D N -0.903 119.583 120.400 0.145 0.000 2.305 220 D HA -0.002 4.641 4.640 0.006 0.000 0.206 220 D C 0.461 176.863 176.300 0.170 0.000 0.974 220 D CA 0.142 54.237 54.000 0.157 0.000 0.871 220 D CB -0.359 40.502 40.800 0.102 0.000 0.947 220 D HN 0.169 nan 8.370 nan 0.000 0.516 221 F N 2.304 122.262 119.950 0.013 0.000 2.472 221 F HA 0.124 4.654 4.527 0.006 0.000 0.364 221 F C 0.004 175.852 175.800 0.080 0.000 1.090 221 F CA -1.163 56.806 58.000 -0.052 0.000 1.188 221 F CB 0.384 39.361 39.000 -0.039 0.000 1.105 221 F HN -0.178 nan 8.300 nan 0.000 0.536 222 W N 7.523 128.488 121.300 -0.558 0.000 2.158 222 W HA 0.391 5.054 4.660 0.006 0.000 0.339 222 W C -0.772 175.427 176.519 -0.534 0.000 1.294 222 W CA -1.045 56.004 57.345 -0.493 0.000 1.231 222 W CB -0.101 29.025 29.460 -0.557 0.000 1.143 222 W HN 0.335 nan 8.180 nan 0.000 0.571 223 L N 3.707 124.856 121.223 -0.124 0.000 2.410 223 L HA 0.502 4.846 4.340 0.006 0.000 0.270 223 L C -0.443 176.233 176.870 -0.323 0.000 0.983 223 L CA -0.974 53.772 54.840 -0.157 0.000 0.822 223 L CB 1.537 43.589 42.059 -0.012 0.000 1.285 223 L HN 0.219 nan 8.230 nan 0.000 0.409 224 M N 3.592 122.940 119.600 -0.420 0.000 2.631 224 M HA 0.611 5.094 4.480 0.006 0.000 0.288 224 M C -1.133 174.994 176.300 -0.287 0.000 1.260 224 M CA -0.141 54.791 55.300 -0.614 0.000 0.842 224 M CB 2.403 34.144 32.600 -1.431 0.000 1.743 224 M HN 0.280 nan 8.290 nan 0.000 0.461 225 L N 0.812 121.934 121.223 -0.168 0.000 2.362 225 L HA 0.540 4.883 4.340 0.006 0.000 0.275 225 L C -1.061 175.902 176.870 0.154 0.000 0.998 225 L CA -0.629 54.227 54.840 0.028 0.000 0.820 225 L CB 1.788 43.894 42.059 0.078 0.000 1.270 225 L HN 0.636 nan 8.230 nan 0.000 0.415 226 D N 1.953 122.478 120.400 0.208 0.000 2.256 226 D HA 0.229 4.872 4.640 0.006 0.000 0.240 226 D C -0.128 176.355 176.300 0.305 0.000 1.062 226 D CA -0.421 53.771 54.000 0.320 0.000 0.832 226 D CB 1.970 42.992 40.800 0.371 0.000 1.135 226 D HN 0.588 nan 8.370 nan 0.000 0.484 227 C N 3.190 122.691 119.300 0.336 0.000 3.038 227 C HA 0.138 4.602 4.460 0.006 0.000 0.279 227 C C 0.574 175.793 174.990 0.382 0.000 1.276 227 C CA -0.934 58.272 59.018 0.314 0.000 1.697 227 C CB -2.082 25.823 27.740 0.275 0.000 2.032 227 C HN 0.875 nan 8.230 nan 0.000 0.636 228 W N 2.322 123.750 121.300 0.213 0.000 7.736 228 W HA -0.308 4.357 4.660 0.008 0.000 0.423 228 W C 0.937 177.538 176.519 0.136 0.000 1.715 228 W CA 0.981 58.451 57.345 0.209 0.000 1.239 228 W CB -1.342 28.232 29.460 0.190 0.000 2.950 228 W HN 0.620 nan 8.180 nan 0.000 1.655 229 M N -0.363 119.267 119.600 0.050 0.000 2.763 229 M HA -0.397 4.086 4.480 0.006 0.000 0.178 229 M C 1.505 177.801 176.300 -0.006 0.000 0.620 229 M CA 1.595 56.857 55.300 -0.063 0.000 0.594 229 M CB -2.243 30.161 32.600 -0.327 0.000 2.167 229 M HN 0.432 nan 8.290 nan 0.000 0.512 230 S N -1.637 114.127 115.700 0.106 0.000 2.593 230 S HA 0.141 4.615 4.470 0.006 0.000 0.217 230 S C 0.632 175.260 174.600 0.046 0.000 0.966 230 S CA 0.112 58.369 58.200 0.094 0.000 0.914 230 S CB 0.300 63.600 63.200 0.168 0.000 0.776 230 S HN 0.726 nan 8.310 nan 0.000 0.523 231 Q N 0.824 120.658 119.800 0.056 0.000 2.990 231 Q HA 0.596 4.939 4.340 0.006 0.000 0.255 231 Q C -1.450 174.561 176.000 0.017 0.000 1.040 231 Q CA -1.105 54.732 55.803 0.058 0.000 0.897 231 Q CB 0.611 29.485 28.738 0.227 0.000 1.429 231 Q HN 0.461 nan 8.270 nan 0.000 0.497 232 D N -1.740 118.694 120.400 0.058 0.000 2.566 232 D HA 0.233 4.877 4.640 0.006 0.000 0.254 232 D C 0.490 176.816 176.300 0.043 0.000 1.090 232 D CA -0.833 53.176 54.000 0.014 0.000 1.034 232 D CB 0.619 41.426 40.800 0.013 0.000 1.434 232 D HN 0.197 nan 8.370 nan 0.000 0.509 233 V N 0.453 120.368 119.914 0.001 0.000 2.282 233 V HA -0.286 3.838 4.120 0.006 0.000 0.249 233 V C 2.248 178.376 176.094 0.056 0.000 1.057 233 V CA 2.548 64.856 62.300 0.012 0.000 1.032 233 V CB -1.173 30.646 31.823 -0.006 0.000 0.645 233 V HN 0.737 nan 8.190 nan 0.000 0.447 234 N N -0.611 118.129 118.700 0.066 0.000 2.084 234 N HA -0.245 4.498 4.740 0.006 0.000 0.190 234 N C 1.860 177.434 175.510 0.107 0.000 1.030 234 N CA 1.933 55.028 53.050 0.074 0.000 0.849 234 N CB -0.413 38.116 38.487 0.070 0.000 1.012 234 N HN 0.547 nan 8.380 nan 0.000 0.423 235 Y N 0.581 120.899 120.300 0.030 0.000 2.181 235 Y HA -0.075 4.479 4.550 0.006 0.000 0.288 235 Y C 2.272 178.211 175.900 0.064 0.000 1.146 235 Y CA 1.818 59.945 58.100 0.045 0.000 1.164 235 Y CB -0.711 37.776 38.460 0.045 0.000 0.982 235 Y HN 0.204 nan 8.280 nan 0.000 0.515 236 A N -0.952 121.968 122.820 0.167 0.000 1.902 236 A HA -0.191 4.132 4.320 0.006 0.000 0.217 236 A C 2.231 179.847 177.584 0.053 0.000 1.181 236 A CA 2.265 54.365 52.037 0.106 0.000 0.623 236 A CB -1.301 17.769 19.000 0.117 0.000 0.818 236 A HN 0.496 nan 8.150 nan 0.000 0.443 237 T N 0.017 114.613 114.554 0.069 0.000 2.708 237 T HA -0.136 4.218 4.350 0.006 0.000 0.266 237 T C 1.939 176.721 174.700 0.136 0.000 1.037 237 T CA 1.777 63.951 62.100 0.123 0.000 1.146 237 T CB -0.203 68.726 68.868 0.102 0.000 0.865 237 T HN 0.559 nan 8.240 nan 0.000 0.435 238 K N 0.458 120.863 120.400 0.008 0.000 2.057 238 K HA -0.025 4.299 4.320 0.006 0.000 0.207 238 K C 2.196 178.761 176.600 -0.059 0.000 1.049 238 K CA 0.910 57.173 56.287 -0.040 0.000 0.931 238 K CB -0.363 32.064 32.500 -0.122 0.000 0.714 238 K HN 0.122 nan 8.250 nan 0.000 0.440 239 L N 1.139 122.262 121.223 -0.166 0.000 2.046 239 L HA -0.110 4.234 4.340 0.006 0.000 0.208 239 L C 2.204 179.071 176.870 -0.004 0.000 1.077 239 L CA 1.795 56.561 54.840 -0.123 0.000 0.747 239 L CB -0.743 41.217 42.059 -0.166 0.000 0.896 239 L HN 0.131 nan 8.230 nan 0.000 0.432 240 A N -1.331 121.495 122.820 0.011 0.000 1.883 240 A HA -0.264 4.059 4.320 0.006 0.000 0.217 240 A C 2.267 179.802 177.584 -0.080 0.000 1.186 240 A CA 1.890 53.915 52.037 -0.020 0.000 0.624 240 A CB -1.043 17.933 19.000 -0.040 0.000 0.822 240 A HN 0.687 nan 8.150 nan 0.000 0.444 241 H N -0.830 118.230 119.070 -0.016 0.000 2.423 241 H HA 0.018 4.578 4.556 0.006 0.000 0.297 241 H C 2.463 177.771 175.328 -0.035 0.000 1.075 241 H CA 1.246 57.278 56.048 -0.028 0.000 1.342 241 H CB -0.168 29.575 29.762 -0.031 0.000 1.395 241 H HN 0.550 nan 8.280 nan 0.000 0.530 242 A N 0.128 122.998 122.820 0.083 0.000 2.015 242 A HA -0.103 4.220 4.320 0.006 0.000 0.219 242 A C 2.411 180.053 177.584 0.096 0.000 1.163 242 A CA 1.048 53.125 52.037 0.067 0.000 0.646 242 A CB -0.541 18.496 19.000 0.061 0.000 0.806 242 A HN 0.442 nan 8.150 nan 0.000 0.448 243 C N -1.390 117.964 119.300 0.090 0.000 2.799 243 C HA 0.440 4.904 4.460 0.006 0.000 0.267 243 C C 2.930 177.933 174.990 0.022 0.000 1.257 243 C CA -0.238 58.888 59.018 0.181 0.000 1.702 243 C CB -0.967 26.869 27.740 0.160 0.000 1.934 243 C HN 0.711 nan 8.230 nan 0.000 0.594 244 A N 2.463 125.228 122.820 -0.091 0.000 1.908 244 A HA -0.123 4.201 4.320 0.006 0.000 0.218 244 A C 0.066 177.514 177.584 -0.227 0.000 1.181 244 A CA 1.785 53.738 52.037 -0.140 0.000 0.627 244 A CB -1.702 17.213 19.000 -0.142 0.000 0.818 244 A HN 0.443 nan 8.150 nan 0.000 0.445 245 P HA -0.096 nan 4.420 nan 0.000 0.221 245 P C 0.283 177.203 177.300 -0.634 0.000 1.145 245 P CA 0.832 63.564 63.100 -0.614 0.000 0.795 245 P CB -0.106 31.059 31.700 -0.892 0.000 0.775 246 F N -2.345 117.605 119.950 -0.001 0.000 2.641 246 F HA 0.293 4.824 4.527 0.007 0.000 0.302 246 F C 0.715 176.512 175.800 -0.005 0.000 1.098 246 F CA -0.802 57.200 58.000 0.003 0.000 1.318 246 F CB -1.367 37.638 39.000 0.008 0.000 1.035 246 F HN -0.162 nan 8.300 nan 0.000 0.551 247 N N 1.491 120.216 118.700 0.042 0.000 2.714 247 N HA -0.249 4.495 4.740 0.006 0.000 0.253 247 N C -0.443 175.074 175.510 0.011 0.000 1.024 247 N CA 0.028 53.087 53.050 0.014 0.000 0.726 247 N CB -1.254 37.247 38.487 0.022 0.000 0.908 247 N HN 0.297 nan 8.380 nan 0.000 0.542 248 L N 0.743 121.978 121.223 0.019 0.000 2.513 248 L HA 0.094 4.438 4.340 0.006 0.000 0.272 248 L C 1.663 178.482 176.870 -0.085 0.000 1.187 248 L CA 0.746 55.571 54.840 -0.025 0.000 0.895 248 L CB 0.417 42.478 42.059 0.005 0.000 1.147 248 L HN 0.333 nan 8.230 nan 0.000 0.483 249 K N 4.306 124.597 120.400 -0.182 0.000 2.057 249 K HA -0.059 4.264 4.320 0.006 0.000 0.206 249 K C -0.507 176.100 176.600 0.012 0.000 1.050 249 K CA 1.602 57.769 56.287 -0.201 0.000 0.935 249 K CB 0.131 32.368 32.500 -0.438 0.000 0.715 249 K HN 0.770 nan 8.250 nan 0.000 0.439 250 W N -0.961 120.270 121.300 -0.115 0.000 3.146 250 W HA 0.447 5.110 4.660 0.006 0.000 0.319 250 W C -2.013 174.502 176.519 -0.007 0.000 1.258 250 W CA -1.284 56.023 57.345 -0.063 0.000 1.189 250 W CB 0.362 29.782 29.460 -0.068 0.000 1.412 250 W HN -0.200 nan 8.180 nan 0.000 0.567 251 I N 2.738 123.557 120.570 0.414 0.000 2.418 251 I HA 0.372 4.546 4.170 0.006 0.000 0.287 251 I C -0.624 175.758 176.117 0.442 0.000 1.008 251 I CA -0.676 60.820 61.300 0.326 0.000 1.104 251 I CB 1.361 39.478 38.000 0.195 0.000 1.264 251 I HN 0.690 nan 8.210 nan 0.000 0.438 252 E N 6.701 127.194 120.200 0.487 0.000 2.204 252 E HA 0.174 4.527 4.350 0.006 0.000 0.276 252 E C -0.151 176.667 176.600 0.362 0.000 0.974 252 E CA -0.483 56.177 56.400 0.433 0.000 0.815 252 E CB 1.133 31.175 29.700 0.569 0.000 1.119 252 E HN 0.667 nan 8.360 nan 0.000 0.393 253 E N 2.886 123.289 120.200 0.339 0.000 2.149 253 E HA -0.301 4.053 4.350 0.006 0.000 0.191 253 E C -0.063 176.731 176.600 0.323 0.000 1.384 253 E CA 0.250 56.868 56.400 0.363 0.000 0.698 253 E CB -1.310 28.567 29.700 0.295 0.000 1.086 253 E HN 0.701 nan 8.360 nan 0.000 0.338 254 C N 0.487 119.975 119.300 0.314 0.000 2.432 254 C HA 0.021 4.484 4.460 0.006 0.000 0.280 254 C C 1.184 176.195 174.990 0.034 0.000 1.353 254 C CA 0.360 59.480 59.018 0.170 0.000 1.766 254 C CB -0.681 27.137 27.740 0.131 0.000 1.924 254 C HN 0.380 nan 8.230 nan 0.000 0.509 255 L N -0.759 120.416 121.223 -0.079 0.000 2.323 255 L HA 0.461 4.805 4.340 0.006 0.000 0.265 255 L C -2.604 174.218 176.870 -0.080 0.000 1.012 255 L CA -2.158 52.550 54.840 -0.220 0.000 0.820 255 L CB 0.670 42.356 42.059 -0.622 0.000 1.334 255 L HN -0.359 nan 8.230 nan 0.000 0.427 256 P HA 0.018 nan 4.420 nan 0.000 0.268 256 P C -1.928 175.300 177.300 -0.120 0.000 1.208 256 P CA -0.817 62.182 63.100 -0.169 0.000 0.777 256 P CB 0.120 31.707 31.700 -0.188 0.000 0.875 257 P HA -0.210 nan 4.420 nan 0.000 0.218 257 P C 0.849 177.903 177.300 -0.410 0.000 1.148 257 P CA 1.785 64.653 63.100 -0.387 0.000 0.822 257 P CB 0.035 31.285 31.700 -0.750 0.000 0.784 258 Q N -0.159 119.432 119.800 -0.348 0.000 2.369 258 Q HA -0.053 4.290 4.340 0.006 0.000 0.206 258 Q C 1.378 177.151 176.000 -0.378 0.000 0.963 258 Q CA 0.830 56.416 55.803 -0.361 0.000 0.894 258 Q CB -0.855 27.785 28.738 -0.162 0.000 0.965 258 Q HN 0.497 nan 8.270 nan 0.000 0.475 259 Q N 0.162 119.806 119.800 -0.259 0.000 3.179 259 Q HA 0.016 4.359 4.340 0.006 0.000 0.328 259 Q C -0.073 175.917 176.000 -0.017 0.000 1.336 259 Q CA -0.204 55.514 55.803 -0.143 0.000 0.939 259 Q CB -0.115 28.518 28.738 -0.175 0.000 1.658 259 Q HN 0.427 nan 8.270 nan 0.000 0.486 260 Y N 0.378 120.780 120.300 0.171 0.000 2.165 260 Y HA -0.263 4.290 4.550 0.006 0.000 0.286 260 Y C 1.818 177.797 175.900 0.131 0.000 1.155 260 Y CA 1.315 59.524 58.100 0.182 0.000 1.164 260 Y CB 0.028 38.538 38.460 0.083 0.000 0.978 260 Y HN 0.361 nan 8.280 nan 0.000 0.513 261 E N -0.449 119.884 120.200 0.222 0.000 2.110 261 E HA -0.134 4.220 4.350 0.006 0.000 0.193 261 E C 2.549 179.196 176.600 0.080 0.000 0.988 261 E CA 1.250 57.726 56.400 0.126 0.000 0.804 261 E CB -0.746 29.004 29.700 0.083 0.000 0.745 261 E HN 0.491 nan 8.360 nan 0.000 0.458 262 G N -0.513 108.301 108.800 0.024 0.000 2.408 262 G HA2 -0.261 3.703 3.960 0.006 0.000 0.217 262 G HA3 -0.261 3.703 3.960 0.006 0.000 0.217 262 G C 1.222 176.088 174.900 -0.056 0.000 1.150 262 G CA 0.535 45.600 45.100 -0.058 0.000 0.776 262 G HN 0.259 nan 8.290 nan 0.000 0.542 263 Y N 0.326 120.652 120.300 0.043 0.000 2.224 263 Y HA -0.085 4.468 4.550 0.006 0.000 0.289 263 Y C 3.003 178.932 175.900 0.049 0.000 1.146 263 Y CA 1.539 59.667 58.100 0.048 0.000 1.182 263 Y CB -0.020 38.472 38.460 0.053 0.000 0.983 263 Y HN 0.101 nan 8.280 nan 0.000 0.524 264 R N 0.799 121.422 120.500 0.205 0.000 2.081 264 R HA -0.230 4.113 4.340 0.006 0.000 0.235 264 R C 2.196 178.551 176.300 0.091 0.000 1.131 264 R CA 1.999 58.175 56.100 0.128 0.000 0.960 264 R CB -0.297 30.063 30.300 0.101 0.000 0.856 264 R HN 0.440 nan 8.270 nan 0.000 0.436 265 E N 0.132 120.376 120.200 0.072 0.000 2.072 265 E HA -0.203 4.151 4.350 0.006 0.000 0.191 265 E C 2.000 178.635 176.600 0.058 0.000 0.985 265 E CA 1.031 57.462 56.400 0.051 0.000 0.801 265 E CB -0.087 29.633 29.700 0.032 0.000 0.750 265 E HN 0.302 nan 8.360 nan 0.000 0.452 266 L N 1.657 122.916 121.223 0.060 0.000 2.046 266 L HA -0.167 4.177 4.340 0.006 0.000 0.208 266 L C 2.291 179.217 176.870 0.093 0.000 1.077 266 L CA 2.062 56.945 54.840 0.071 0.000 0.747 266 L CB -0.615 41.480 42.059 0.060 0.000 0.896 266 L HN 0.008 nan 8.230 nan 0.000 0.432 267 K N -0.019 120.446 120.400 0.109 0.000 2.097 267 K HA -0.160 4.163 4.320 0.006 0.000 0.206 267 K C 2.198 178.837 176.600 0.065 0.000 1.049 267 K CA 1.644 57.984 56.287 0.089 0.000 0.933 267 K CB -0.256 32.296 32.500 0.086 0.000 0.717 267 K HN 0.346 nan 8.250 nan 0.000 0.442 268 R N -0.022 120.516 120.500 0.063 0.000 2.115 268 R HA 0.004 4.348 4.340 0.006 0.000 0.230 268 R C 1.384 177.722 176.300 0.064 0.000 1.111 268 R CA 1.363 57.494 56.100 0.053 0.000 0.976 268 R CB -0.274 30.054 30.300 0.046 0.000 0.870 268 R HN 0.264 nan 8.270 nan 0.000 0.445 269 N N 0.451 119.200 118.700 0.080 0.000 2.467 269 N HA 0.040 4.784 4.740 0.006 0.000 0.184 269 N C 0.022 175.637 175.510 0.177 0.000 1.106 269 N CA 0.319 53.443 53.050 0.122 0.000 0.892 269 N CB 0.184 38.739 38.487 0.113 0.000 0.969 269 N HN 0.130 nan 8.380 nan 0.000 0.454 270 A N 1.953 124.824 122.820 0.085 0.000 2.483 270 A HA 0.305 4.629 4.320 0.006 0.000 0.238 270 A C -2.022 175.512 177.584 -0.083 0.000 1.070 270 A CA -0.752 51.282 52.037 -0.005 0.000 0.770 270 A CB -0.331 18.672 19.000 0.006 0.000 1.008 270 A HN 0.004 nan 8.150 nan 0.000 0.497 271 P HA 0.232 nan 4.420 nan 0.000 0.267 271 P C -0.109 177.129 177.300 -0.103 0.000 1.200 271 P CA 0.422 63.350 63.100 -0.286 0.000 0.772 271 P CB 0.487 31.941 31.700 -0.409 0.000 0.855 272 A N 2.905 125.697 122.820 -0.047 0.000 2.566 272 A HA 0.383 4.707 4.320 0.006 0.000 0.245 272 A C 1.624 179.186 177.584 -0.037 0.000 1.056 272 A CA 0.860 52.882 52.037 -0.026 0.000 0.757 272 A CB -1.424 17.570 19.000 -0.010 0.000 0.979 272 A HN 0.886 nan 8.150 nan 0.000 0.508 273 G N 1.352 110.135 108.800 -0.028 0.000 2.253 273 G HA2 -0.280 3.684 3.960 0.006 0.000 0.251 273 G HA3 -0.280 3.684 3.960 0.006 0.000 0.251 273 G C 0.420 175.299 174.900 -0.035 0.000 0.998 273 G CA 0.554 45.635 45.100 -0.032 0.000 0.621 273 G HN 1.150 nan 8.290 nan 0.000 0.524 274 M N 1.894 121.471 119.600 -0.038 0.000 2.180 274 M HA 0.685 5.169 4.480 0.006 0.000 0.358 274 M C 0.689 176.999 176.300 0.015 0.000 1.233 274 M CA -0.299 54.988 55.300 -0.021 0.000 1.114 274 M CB 0.423 32.995 32.600 -0.047 0.000 1.594 274 M HN 0.254 nan 8.290 nan 0.000 0.467 275 M N 3.825 123.462 119.600 0.063 0.000 2.288 275 M HA 0.449 4.933 4.480 0.006 0.000 0.334 275 M C -0.917 175.455 176.300 0.120 0.000 1.150 275 M CA -0.815 54.529 55.300 0.074 0.000 1.118 275 M CB 1.545 34.182 32.600 0.062 0.000 1.501 275 M HN 0.396 nan 8.290 nan 0.000 0.462 276 V N 1.094 121.049 119.914 0.068 0.000 2.487 276 V HA 0.605 4.728 4.120 0.006 0.000 0.298 276 V C 0.022 176.121 176.094 0.007 0.000 1.028 276 V CA -0.544 61.817 62.300 0.101 0.000 0.860 276 V CB 1.759 33.657 31.823 0.126 0.000 0.991 276 V HN 1.026 nan 8.190 nan 0.000 0.427 277 T N 1.130 115.684 114.554 0.000 0.000 2.887 277 T HA 0.905 5.259 4.350 0.006 0.000 0.292 277 T C -0.477 174.187 174.700 -0.060 0.000 1.087 277 T CA -0.525 61.493 62.100 -0.136 0.000 1.009 277 T CB 2.218 70.844 68.868 -0.402 0.000 1.203 277 T HN 0.887 nan 8.240 nan 0.000 0.518 278 S N -1.823 113.806 115.700 -0.120 0.000 2.660 278 S HA 0.632 5.105 4.470 0.006 0.000 0.264 278 S C 0.388 174.982 174.600 -0.009 0.000 1.131 278 S CA 0.493 58.647 58.200 -0.077 0.000 0.846 278 S CB 0.688 63.633 63.200 -0.424 0.000 1.151 278 S HN 2.469 nan 8.310 nan 0.000 0.486 279 G N 1.264 110.150 108.800 0.142 0.000 2.380 279 G HA2 -0.186 3.778 3.960 0.006 0.000 0.197 279 G HA3 -0.186 3.778 3.960 0.006 0.000 0.197 279 G C 0.728 175.849 174.900 0.368 0.000 1.001 279 G CA 1.096 46.368 45.100 0.287 0.000 0.668 279 G HN 1.065 nan 8.290 nan 0.000 0.483 280 E N 0.052 120.379 120.200 0.212 0.000 2.209 280 E HA -0.173 4.180 4.350 0.006 0.000 0.196 280 E C 1.513 178.147 176.600 0.057 0.000 0.993 280 E CA 1.302 57.748 56.400 0.076 0.000 0.819 280 E CB -0.368 29.260 29.700 -0.120 0.000 0.745 280 E HN 0.591 nan 8.360 nan 0.000 0.477 281 H N -0.325 118.852 119.070 0.178 0.000 2.551 281 H HA 0.183 4.742 4.556 0.006 0.000 0.271 281 H C 0.211 175.488 175.328 -0.085 0.000 0.984 281 H CA 0.055 56.117 56.048 0.025 0.000 1.164 281 H CB 0.175 29.819 29.762 -0.195 0.000 1.437 281 H HN 0.231 nan 8.280 nan 0.000 0.550 282 H N 0.134 119.253 119.070 0.081 0.000 2.547 282 H HA 0.416 4.976 4.556 0.006 0.000 0.362 282 H C 0.597 176.003 175.328 0.129 0.000 1.181 282 H CA 0.196 56.180 56.048 -0.107 0.000 1.376 282 H CB 1.765 31.125 29.762 -0.671 0.000 1.488 282 H HN 0.301 nan 8.280 nan 0.000 0.583 283 G N -0.168 108.767 108.800 0.226 0.000 2.659 283 G HA2 0.467 4.431 3.960 0.006 0.000 0.296 283 G HA3 0.467 4.431 3.960 0.006 0.000 0.296 283 G C -0.825 174.255 174.900 0.298 0.000 1.369 283 G CA -0.246 45.058 45.100 0.341 0.000 0.937 283 G HN 0.923 nan 8.290 nan 0.000 0.485 284 T N -1.458 113.290 114.554 0.324 0.000 0.541 284 T HA -0.190 4.163 4.350 0.006 0.000 0.774 284 T C 0.738 175.637 174.700 0.332 0.000 0.992 284 T CA 0.436 62.681 62.100 0.242 0.000 4.077 284 T CB -0.877 68.070 68.868 0.132 0.000 2.303 284 T HN 1.806 nan 8.240 nan 0.000 0.398 285 L N 2.077 123.437 121.223 0.229 0.000 2.079 285 L HA -0.014 4.329 4.340 0.006 0.000 0.210 285 L C 2.732 179.707 176.870 0.175 0.000 1.081 285 L CA 2.401 57.360 54.840 0.199 0.000 0.752 285 L CB -0.909 41.211 42.059 0.101 0.000 0.896 285 L HN 0.868 nan 8.230 nan 0.000 0.433 286 Q N -0.843 119.022 119.800 0.108 0.000 2.124 286 Q HA -0.130 4.214 4.340 0.006 0.000 0.202 286 Q C 2.375 178.380 176.000 0.009 0.000 0.977 286 Q CA 1.872 57.701 55.803 0.043 0.000 0.850 286 Q CB -0.508 28.242 28.738 0.020 0.000 0.901 286 Q HN 0.502 nan 8.270 nan 0.000 0.429 287 S N -0.221 115.505 115.700 0.043 0.000 2.383 287 S HA -0.063 4.411 4.470 0.006 0.000 0.227 287 S C 1.412 175.902 174.600 -0.182 0.000 1.026 287 S CA 0.851 59.031 58.200 -0.034 0.000 0.981 287 S CB -0.271 62.959 63.200 0.049 0.000 0.818 287 S HN 0.313 nan 8.310 nan 0.000 0.472 288 F N 1.812 121.749 119.950 -0.023 0.000 2.293 288 F HA 0.052 4.583 4.527 0.006 0.000 0.300 288 F C 2.437 178.168 175.800 -0.114 0.000 1.086 288 F CA 0.676 58.627 58.000 -0.082 0.000 1.375 288 F CB -0.222 38.748 39.000 -0.050 0.000 1.045 288 F HN 0.087 nan 8.300 nan 0.000 0.516 289 R N 0.193 120.714 120.500 0.035 0.000 2.073 289 R HA -0.140 4.204 4.340 0.006 0.000 0.234 289 R C 1.861 178.086 176.300 -0.124 0.000 1.134 289 R CA 2.102 58.182 56.100 -0.033 0.000 0.952 289 R CB -0.773 29.506 30.300 -0.035 0.000 0.850 289 R HN 0.162 nan 8.270 nan 0.000 0.433 290 T N 2.125 116.538 114.554 -0.235 0.000 2.746 290 T HA -0.140 4.213 4.350 0.006 0.000 0.267 290 T C 1.748 176.217 174.700 -0.386 0.000 1.039 290 T CA 1.231 63.078 62.100 -0.420 0.000 1.142 290 T CB -0.259 68.128 68.868 -0.801 0.000 0.866 290 T HN 0.162 nan 8.240 nan 0.000 0.444 291 L N 1.562 122.595 121.223 -0.317 0.000 2.046 291 L HA 0.065 4.409 4.340 0.006 0.000 0.208 291 L C 2.626 179.421 176.870 -0.125 0.000 1.077 291 L CA 1.881 56.618 54.840 -0.172 0.000 0.747 291 L CB -1.071 40.736 42.059 -0.419 0.000 0.896 291 L HN 0.229 nan 8.230 nan 0.000 0.432 292 A N -0.924 121.838 122.820 -0.097 0.000 1.940 292 A HA -0.232 4.092 4.320 0.006 0.000 0.219 292 A C 2.133 179.683 177.584 -0.057 0.000 1.176 292 A CA 1.821 53.821 52.037 -0.061 0.000 0.631 292 A CB -0.663 18.315 19.000 -0.036 0.000 0.814 292 A HN 0.624 nan 8.150 nan 0.000 0.446 293 E N -0.449 119.710 120.200 -0.069 0.000 2.478 293 E HA -0.091 4.263 4.350 0.006 0.000 0.198 293 E C 1.817 178.402 176.600 -0.025 0.000 1.046 293 E CA 1.038 57.407 56.400 -0.052 0.000 0.870 293 E CB -0.230 29.429 29.700 -0.069 0.000 0.818 293 E HN 0.881 nan 8.360 nan 0.000 0.527 294 T N -3.239 111.310 114.554 -0.009 0.000 3.055 294 T HA 0.076 4.429 4.350 0.006 0.000 0.265 294 T C 1.633 176.355 174.700 0.037 0.000 1.111 294 T CA 0.652 62.781 62.100 0.047 0.000 1.118 294 T CB 0.285 69.223 68.868 0.117 0.000 0.909 294 T HN 0.249 nan 8.240 nan 0.000 0.501 295 G N 1.981 110.783 108.800 0.004 0.000 2.176 295 G HA2 -0.214 3.749 3.960 0.006 0.000 0.232 295 G HA3 -0.214 3.749 3.960 0.006 0.000 0.232 295 G C 0.146 175.044 174.900 -0.004 0.000 0.986 295 G CA -0.145 44.956 45.100 0.001 0.000 0.643 295 G HN 1.079 nan 8.290 nan 0.000 0.522 296 I N -1.744 118.817 120.570 -0.016 0.000 2.892 296 I HA 0.311 4.484 4.170 0.006 0.000 0.287 296 I C 1.154 177.235 176.117 -0.060 0.000 1.205 296 I CA 0.104 61.383 61.300 -0.034 0.000 1.409 296 I CB 0.442 38.387 38.000 -0.092 0.000 1.367 296 I HN -0.027 nan 8.210 nan 0.000 0.597 297 D N 4.534 124.894 120.400 -0.066 0.000 2.123 297 D HA 0.092 4.736 4.640 0.006 0.000 0.200 297 D C 0.519 176.742 176.300 -0.129 0.000 0.976 297 D CA 1.716 55.664 54.000 -0.085 0.000 0.831 297 D CB 0.265 41.020 40.800 -0.074 0.000 0.974 297 D HN 0.478 nan 8.370 nan 0.000 0.469 298 I N 0.740 121.201 120.570 -0.181 0.000 2.569 298 I HA 0.216 4.390 4.170 0.006 0.000 0.290 298 I C -0.458 175.552 176.117 -0.179 0.000 1.088 298 I CA -0.504 60.666 61.300 -0.217 0.000 1.047 298 I CB 2.467 40.252 38.000 -0.358 0.000 1.237 298 I HN -0.303 nan 8.210 nan 0.000 0.421 299 M N 5.347 124.880 119.600 -0.110 0.000 2.264 299 M HA 0.376 4.859 4.480 0.006 0.000 0.352 299 M C -0.533 175.769 176.300 0.004 0.000 1.173 299 M CA -0.303 54.992 55.300 -0.008 0.000 1.075 299 M CB 1.359 34.019 32.600 0.099 0.000 1.621 299 M HN 0.502 nan 8.290 nan 0.000 0.457 300 Q N 3.311 123.166 119.800 0.092 0.000 2.773 300 Q HA 0.293 4.637 4.340 0.006 0.000 0.373 300 Q C -2.389 173.719 176.000 0.179 0.000 0.940 300 Q CA -1.729 54.136 55.803 0.103 0.000 1.015 300 Q CB 0.426 29.228 28.738 0.108 0.000 1.349 300 Q HN 0.363 nan 8.270 nan 0.000 0.413 301 P HA -0.099 nan 4.420 nan 0.000 0.269 301 P C -0.596 176.753 177.300 0.081 0.000 1.209 301 P CA 0.174 63.373 63.100 0.165 0.000 0.776 301 P CB 1.107 32.697 31.700 -0.184 0.000 0.876 302 D N 1.835 122.264 120.400 0.049 0.000 2.232 302 D HA 0.070 4.713 4.640 0.006 0.000 0.242 302 D C 1.308 177.578 176.300 -0.050 0.000 1.093 302 D CA -0.542 53.376 54.000 -0.137 0.000 0.845 302 D CB 1.559 41.910 40.800 -0.748 0.000 1.124 302 D HN -0.027 nan 8.370 nan 0.000 0.467 303 V N 3.966 123.866 119.914 -0.024 0.000 2.469 303 V HA -0.146 3.977 4.120 0.006 0.000 0.251 303 V C 2.256 178.353 176.094 0.005 0.000 1.064 303 V CA 2.072 64.378 62.300 0.010 0.000 1.066 303 V CB -0.506 31.336 31.823 0.032 0.000 0.667 303 V HN 0.759 nan 8.190 nan 0.000 0.461 304 G N -2.276 106.497 108.800 -0.046 0.000 2.985 304 G HA2 -0.070 3.893 3.960 0.006 0.000 0.209 304 G HA3 -0.070 3.893 3.960 0.006 0.000 0.209 304 G C 0.923 176.029 174.900 0.344 0.000 1.165 304 G CA 0.057 45.174 45.100 0.028 0.000 0.776 304 G HN 0.570 nan 8.290 nan 0.000 0.541 305 W N -0.871 120.492 121.300 0.105 0.000 2.942 305 W HA 0.185 4.848 4.660 0.005 0.000 0.260 305 W C 2.233 178.829 176.519 0.128 0.000 1.101 305 W CA -0.465 56.943 57.345 0.106 0.000 1.436 305 W CB -1.236 28.285 29.460 0.102 0.000 0.883 305 W HN 0.247 nan 8.180 nan 0.000 0.646 306 C N -0.081 119.429 119.300 0.351 0.000 2.456 306 C HA 0.556 5.019 4.460 0.006 0.000 0.279 306 C C 1.935 177.082 174.990 0.261 0.000 1.427 306 C CA 1.133 60.348 59.018 0.328 0.000 1.778 306 C CB -0.817 27.047 27.740 0.206 0.000 1.842 306 C HN 0.503 nan 8.230 nan 0.000 0.531 307 G N -1.052 107.885 108.800 0.228 0.000 2.613 307 G HA2 0.461 4.424 3.960 0.006 0.000 0.199 307 G HA3 0.461 4.424 3.960 0.006 0.000 0.199 307 G C 0.640 175.715 174.900 0.291 0.000 0.991 307 G CA 0.452 45.706 45.100 0.257 0.000 0.756 307 G HN 2.200 nan 8.290 nan 0.000 0.515 308 G N -1.040 107.862 108.800 0.170 0.000 2.434 308 G HA2 0.241 4.204 3.960 0.006 0.000 0.671 308 G HA3 0.241 4.204 3.960 0.006 0.000 0.671 308 G C 0.514 175.451 174.900 0.061 0.000 1.280 308 G CA 0.015 45.187 45.100 0.120 0.000 0.975 308 G HN 1.430 nan 8.290 nan 0.000 0.510 309 L N 0.175 121.438 121.223 0.065 0.000 2.046 309 L HA 0.099 4.443 4.340 0.006 0.000 0.208 309 L C 2.964 179.805 176.870 -0.048 0.000 1.077 309 L CA 3.557 58.382 54.840 -0.025 0.000 0.747 309 L CB -1.016 40.931 42.059 -0.187 0.000 0.896 309 L HN 0.831 nan 8.230 nan 0.000 0.432 310 T N -0.930 113.636 114.554 0.020 0.000 2.699 310 T HA -0.192 4.161 4.350 0.006 0.000 0.268 310 T C 1.696 176.340 174.700 -0.093 0.000 1.036 310 T CA 2.095 64.176 62.100 -0.032 0.000 1.147 310 T CB -0.508 68.174 68.868 -0.311 0.000 0.862 310 T HN 0.472 nan 8.240 nan 0.000 0.446 311 T N 2.016 116.515 114.554 -0.093 0.000 2.812 311 T HA 0.055 4.408 4.350 0.006 0.000 0.264 311 T C 1.896 176.558 174.700 -0.064 0.000 1.042 311 T CA 0.590 62.687 62.100 -0.004 0.000 1.140 311 T CB -0.417 68.514 68.868 0.105 0.000 0.870 311 T HN 0.136 nan 8.240 nan 0.000 0.445 312 L N 1.723 122.915 121.223 -0.051 0.000 2.012 312 L HA -0.077 4.267 4.340 0.006 0.000 0.210 312 L C 2.370 179.208 176.870 -0.053 0.000 1.073 312 L CA 1.616 56.420 54.840 -0.059 0.000 0.748 312 L CB -0.804 41.282 42.059 0.046 0.000 0.891 312 L HN 0.073 nan 8.230 nan 0.000 0.431 313 V N -0.146 119.782 119.914 0.023 0.000 2.407 313 V HA -0.285 3.839 4.120 0.006 0.000 0.248 313 V C 2.487 178.491 176.094 -0.150 0.000 1.055 313 V CA 2.083 64.382 62.300 -0.001 0.000 1.049 313 V CB -0.749 31.114 31.823 0.066 0.000 0.662 313 V HN 0.543 nan 8.190 nan 0.000 0.455 314 E N -0.041 120.097 120.200 -0.103 0.000 2.072 314 E HA -0.135 4.219 4.350 0.006 0.000 0.190 314 E C 2.192 178.696 176.600 -0.160 0.000 0.982 314 E CA 1.270 57.609 56.400 -0.101 0.000 0.803 314 E CB -0.180 29.495 29.700 -0.042 0.000 0.755 314 E HN 0.549 nan 8.360 nan 0.000 0.453 315 I N 1.401 121.841 120.570 -0.216 0.000 2.286 315 I HA -0.264 3.910 4.170 0.006 0.000 0.248 315 I C 2.567 178.502 176.117 -0.304 0.000 1.115 315 I CA 0.887 62.017 61.300 -0.284 0.000 1.392 315 I CB -0.319 37.378 38.000 -0.505 0.000 1.065 315 I HN 0.079 nan 8.210 nan 0.000 0.418 316 A N 0.797 123.363 122.820 -0.424 0.000 1.902 316 A HA -0.168 4.155 4.320 0.006 0.000 0.217 316 A C 2.546 179.877 177.584 -0.421 0.000 1.181 316 A CA 1.897 53.573 52.037 -0.601 0.000 0.623 316 A CB -0.764 17.395 19.000 -1.401 0.000 0.818 316 A HN 0.435 nan 8.150 nan 0.000 0.443 317 A N -0.492 122.132 122.820 -0.326 0.000 1.898 317 A HA 0.028 4.352 4.320 0.006 0.000 0.216 317 A C 2.116 179.610 177.584 -0.150 0.000 1.181 317 A CA 1.642 53.556 52.037 -0.205 0.000 0.620 317 A CB -0.614 18.299 19.000 -0.144 0.000 0.819 317 A HN 0.739 nan 8.150 nan 0.000 0.442 318 L N 0.047 121.187 121.223 -0.139 0.000 1.989 318 L HA -0.114 4.230 4.340 0.006 0.000 0.211 318 L C 2.620 179.431 176.870 -0.099 0.000 1.071 318 L CA 2.516 57.298 54.840 -0.095 0.000 0.749 318 L CB -0.983 41.033 42.059 -0.071 0.000 0.890 318 L HN 0.328 nan 8.230 nan 0.000 0.431 319 A N -0.599 122.144 122.820 -0.128 0.000 1.902 319 A HA -0.272 4.052 4.320 0.006 0.000 0.217 319 A C 2.480 179.995 177.584 -0.115 0.000 1.181 319 A CA 2.029 53.994 52.037 -0.119 0.000 0.623 319 A CB -0.709 18.203 19.000 -0.147 0.000 0.818 319 A HN 0.551 nan 8.150 nan 0.000 0.443 320 K N 0.393 120.709 120.400 -0.139 0.000 2.097 320 K HA -0.167 4.157 4.320 0.006 0.000 0.206 320 K C 2.253 178.804 176.600 -0.082 0.000 1.049 320 K CA 1.798 58.016 56.287 -0.114 0.000 0.933 320 K CB -0.217 32.203 32.500 -0.134 0.000 0.717 320 K HN 0.612 nan 8.250 nan 0.000 0.442 321 S N 0.340 115.993 115.700 -0.079 0.000 2.419 321 S HA -0.127 4.346 4.470 0.006 0.000 0.233 321 S C 1.626 176.197 174.600 -0.049 0.000 1.016 321 S CA 0.816 58.982 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 0.608 121.075 120.500 -0.055 0.000 2.359 322 R HA 0.318 4.662 4.340 0.006 0.000 0.231 322 R C 1.329 177.602 176.300 -0.045 0.000 0.913 322 R CA 0.344 56.416 56.100 -0.046 0.000 1.075 322 R CB -0.074 30.197 30.300 -0.048 0.000 1.087 322 R HN 0.549 nan 8.270 nan 0.000 0.515 323 G N 1.533 110.304 108.800 -0.049 0.000 2.176 323 G HA2 -0.310 3.654 3.960 0.006 0.000 0.252 323 G HA3 -0.310 3.654 3.960 0.006 0.000 0.252 323 G C -0.126 174.743 174.900 -0.051 0.000 1.024 323 G CA 0.215 45.288 45.100 -0.044 0.000 0.755 323 G HN 0.364 nan 8.290 nan 0.000 0.507 324 Q N -1.262 118.498 119.800 -0.066 0.000 2.333 324 Q HA 0.807 5.150 4.340 0.006 0.000 0.266 324 Q C 0.402 176.342 176.000 -0.100 0.000 1.053 324 Q CA -1.021 54.736 55.803 -0.077 0.000 0.890 324 Q CB 1.540 30.231 28.738 -0.078 0.000 1.337 324 Q HN 0.313 nan 8.270 nan 0.000 0.474 325 L N 0.311 121.464 121.223 -0.118 0.000 2.352 325 L HA 0.650 4.993 4.340 0.006 0.000 0.269 325 L C -0.673 176.092 176.870 -0.175 0.000 1.034 325 L CA -1.072 53.675 54.840 -0.155 0.000 0.806 325 L CB 1.421 43.369 42.059 -0.185 0.000 1.244 325 L HN 0.249 nan 8.230 nan 0.000 0.447 326 V N 2.281 122.084 119.914 -0.185 0.000 2.483 326 V HA 0.390 4.514 4.120 0.006 0.000 0.297 326 V C -0.457 175.545 176.094 -0.153 0.000 1.027 326 V CA -0.507 61.696 62.300 -0.162 0.000 0.855 326 V CB 2.182 33.901 31.823 -0.174 0.000 0.995 326 V HN 0.436 nan 8.190 nan 0.000 0.424 327 V N 7.085 126.912 119.914 -0.144 0.000 2.385 327 V HA 0.338 4.462 4.120 0.006 0.000 0.277 327 V C -2.453 173.652 176.094 0.018 0.000 1.012 327 V CA -1.832 60.404 62.300 -0.106 0.000 0.832 327 V CB 1.590 33.309 31.823 -0.173 0.000 1.028 327 V HN 0.692 nan 8.190 nan 0.000 0.436 328 P HA -0.018 nan 4.420 nan 0.000 0.267 328 P C -0.315 177.048 177.300 0.105 0.000 1.201 328 P CA 0.179 63.322 63.100 0.071 0.000 0.775 328 P CB 0.288 32.026 31.700 0.063 0.000 0.854 329 H N 2.472 121.530 119.070 -0.020 0.000 2.668 329 H HA 0.241 4.801 4.556 0.006 0.000 0.303 329 H C 1.308 176.529 175.328 -0.178 0.000 1.074 329 H CA 0.763 56.765 56.048 -0.076 0.000 1.406 329 H CB -0.130 29.548 29.762 -0.140 0.000 1.442 329 H HN 0.706 nan 8.280 nan 0.000 0.482 330 G N 4.175 112.632 108.800 -0.573 0.000 2.698 330 G HA2 -0.437 3.526 3.960 0.006 0.000 0.337 330 G HA3 -0.437 3.526 3.960 0.006 0.000 0.337 330 G C 0.790 175.607 174.900 -0.139 0.000 1.286 330 G CA 1.933 46.755 45.100 -0.464 0.000 1.000 330 G HN 1.228 nan 8.290 nan 0.000 0.547 331 S N -1.859 113.848 115.700 0.011 0.000 2.691 331 S HA -0.245 4.229 4.470 0.006 0.000 0.262 331 S C 1.734 176.357 174.600 0.039 0.000 1.284 331 S CA 2.036 60.345 58.200 0.183 0.000 1.372 331 S CB -1.738 61.538 63.200 0.127 0.000 1.693 331 S HN 2.716 nan 8.310 nan 0.000 0.647 332 S N -0.364 115.160 115.700 -0.293 0.000 3.927 332 S HA -0.373 4.101 4.470 0.006 0.000 0.618 332 S C 1.483 175.498 174.600 -0.975 0.000 2.201 332 S CA 3.437 61.334 58.200 -0.506 0.000 4.160 332 S CB -1.326 61.715 63.200 -0.266 0.000 0.266 332 S HN 1.809 nan 8.310 nan 0.000 0.760 333 V N 0.063 119.615 119.914 -0.605 0.000 2.469 333 V HA -0.108 4.016 4.120 0.006 0.000 0.251 333 V C 1.970 177.924 176.094 -0.233 0.000 1.064 333 V CA 2.690 64.805 62.300 -0.307 0.000 1.066 333 V CB -1.645 30.103 31.823 -0.126 0.000 0.667 333 V HN 0.742 nan 8.190 nan 0.000 0.461 334 Y N 1.241 121.405 120.300 -0.227 0.000 2.333 334 Y HA -0.041 4.513 4.550 0.006 0.000 0.290 334 Y C 3.084 178.921 175.900 -0.105 0.000 1.144 334 Y CA 1.378 59.222 58.100 -0.427 0.000 1.228 334 Y CB -0.881 37.298 38.460 -0.467 0.000 0.985 334 Y HN 0.407 nan 8.280 nan 0.000 0.542 335 S N -1.322 114.371 115.700 -0.012 0.000 2.412 335 S HA -0.094 4.379 4.470 0.006 0.000 0.223 335 S C 1.674 176.312 174.600 0.063 0.000 1.048 335 S CA 0.636 58.848 58.200 0.020 0.000 0.954 335 S CB -0.467 62.745 63.200 0.020 0.000 0.840 335 S HN 0.594 nan 8.310 nan 0.000 0.503 336 H N 0.274 119.385 119.070 0.069 0.000 2.289 336 H HA -0.131 4.429 4.556 0.006 0.000 0.294 336 H C 2.094 177.353 175.328 -0.114 0.000 1.095 336 H CA 1.994 58.032 56.048 -0.016 0.000 1.256 336 H CB -0.377 29.398 29.762 0.020 0.000 1.359 336 H HN 0.489 nan 8.280 nan 0.000 0.487 337 H N -0.184 118.977 119.070 0.152 0.000 2.489 337 H HA -0.027 4.532 4.556 0.006 0.000 0.293 337 H C 2.226 177.512 175.328 -0.071 0.000 1.066 337 H CA 0.857 56.966 56.048 0.102 0.000 1.305 337 H CB 0.143 30.029 29.762 0.206 0.000 1.386 337 H HN 0.472 nan 8.280 nan 0.000 0.551 338 A N 0.714 123.485 122.820 -0.082 0.000 1.862 338 A HA -0.051 4.273 4.320 0.006 0.000 0.211 338 A C 2.629 179.551 177.584 -1.103 0.000 1.220 338 A CA 1.138 52.877 52.037 -0.497 0.000 0.616 338 A CB -0.866 17.933 19.000 -0.336 0.000 0.878 338 A HN 0.251 nan 8.150 nan 0.000 0.453 339 V N -1.355 118.115 119.914 -0.740 0.000 2.594 339 V HA -0.140 3.984 4.120 0.006 0.000 0.253 339 V C 2.095 177.951 176.094 -0.397 0.000 1.069 339 V CA 1.899 63.837 62.300 -0.603 0.000 1.082 339 V CB -0.828 30.887 31.823 -0.179 0.000 0.680 339 V HN 0.467 nan 8.190 nan 0.000 0.469 340 I N 1.959 122.321 120.570 -0.347 0.000 2.916 340 I HA -0.136 4.037 4.170 0.006 0.000 0.267 340 I C 2.180 178.162 176.117 -0.224 0.000 1.263 340 I CA 1.678 62.804 61.300 -0.291 0.000 1.471 340 I CB -0.002 37.762 38.000 -0.392 0.000 1.089 340 I HN 0.660 nan 8.210 nan 0.000 0.468 341 T N -2.632 111.762 114.554 -0.267 0.000 3.054 341 T HA 0.162 4.516 4.350 0.006 0.000 0.255 341 T C 0.263 175.013 174.700 0.083 0.000 1.035 341 T CA -0.341 61.699 62.100 -0.100 0.000 0.941 341 T CB -0.232 68.592 68.868 -0.073 0.000 1.026 341 T HN -0.053 nan 8.240 nan 0.000 0.533 342 F N 3.514 123.432 119.950 -0.054 0.000 2.405 342 F HA 0.405 4.936 4.527 0.006 0.000 0.355 342 F C 1.937 177.696 175.800 -0.068 0.000 1.121 342 F CA -1.733 56.229 58.000 -0.064 0.000 1.112 342 F CB 1.168 40.118 39.000 -0.082 0.000 1.126 342 F HN 0.165 nan 8.300 nan 0.000 0.481 343 T N -1.716 112.916 114.554 0.130 0.000 2.915 343 T HA -0.182 4.172 4.350 0.006 0.000 0.269 343 T C 1.008 175.719 174.700 0.020 0.000 1.071 343 T CA 1.199 63.328 62.100 0.048 0.000 1.132 343 T CB -0.318 68.564 68.868 0.023 0.000 0.878 343 T HN 0.494 nan 8.240 nan 0.000 0.479 344 N N 0.848 119.549 118.700 0.003 0.000 2.327 344 N HA 0.074 4.818 4.740 0.006 0.000 0.231 344 N C -0.640 174.824 175.510 -0.076 0.000 1.130 344 N CA -0.311 52.708 53.050 -0.052 0.000 0.845 344 N CB 0.080 38.508 38.487 -0.098 0.000 1.073 344 N HN 0.249 nan 8.380 nan 0.000 0.496 345 T N 2.057 116.592 114.554 -0.033 0.000 3.410 345 T HA 0.252 4.606 4.350 0.006 0.000 0.328 345 T C -1.979 172.634 174.700 -0.144 0.000 1.567 345 T CA -0.891 61.141 62.100 -0.113 0.000 1.626 345 T CB 1.912 70.802 68.868 0.038 0.000 0.939 345 T HN 0.092 nan 8.240 nan 0.000 0.656 346 P HA 0.030 nan 4.420 nan 0.000 0.230 346 P C -0.012 177.376 177.300 0.148 0.000 1.158 346 P CA 0.636 63.745 63.100 0.016 0.000 0.769 346 P CB -0.129 31.661 31.700 0.151 0.000 0.807 347 F N -3.500 116.502 119.950 0.087 0.000 2.713 347 F HA 0.720 5.250 4.527 0.006 0.000 0.311 347 F C -0.815 175.016 175.800 0.052 0.000 1.141 347 F CA -1.300 56.743 58.000 0.073 0.000 0.939 347 F CB 0.508 39.684 39.000 0.294 0.000 1.325 347 F HN -0.449 nan 8.300 nan 0.000 0.453 348 S N -0.462 115.311 115.700 0.123 0.000 2.704 348 S HA 0.507 4.980 4.470 0.006 0.000 0.296 348 S C -1.564 173.144 174.600 0.180 0.000 1.138 348 S CA -0.918 57.303 58.200 0.034 0.000 0.875 348 S CB 2.163 65.168 63.200 -0.326 0.000 1.151 348 S HN 0.821 nan 8.310 nan 0.000 0.500 349 E N 0.373 120.636 120.200 0.105 0.000 2.204 349 E HA 0.490 4.843 4.350 0.006 0.000 0.276 349 E C -1.806 174.857 176.600 0.105 0.000 0.974 349 E CA -0.500 55.710 56.400 -0.316 0.000 0.815 349 E CB 0.877 30.372 29.700 -0.341 0.000 1.119 349 E HN 0.454 nan 8.360 nan 0.000 0.393 350 F N 5.904 125.726 119.950 -0.213 0.000 2.500 350 F HA 0.313 4.843 4.527 0.005 0.000 0.349 350 F C -1.602 174.032 175.800 -0.276 0.000 1.127 350 F CA -1.078 56.803 58.000 -0.198 0.000 0.998 350 F CB 1.000 39.867 39.000 -0.221 0.000 1.237 350 F HN 0.405 nan 8.300 nan 0.000 0.439 351 L N 7.354 128.159 121.223 -0.696 0.000 2.283 351 L HA 0.370 4.714 4.340 0.006 0.000 0.287 351 L C -0.289 176.303 176.870 -0.462 0.000 1.073 351 L CA -0.300 54.268 54.840 -0.453 0.000 0.822 351 L CB 0.393 42.187 42.059 -0.441 0.000 1.186 351 L HN 0.513 nan 8.230 nan 0.000 0.436 352 M N 4.547 124.043 119.600 -0.174 0.000 2.408 352 M HA -0.007 4.477 4.480 0.006 0.000 0.363 352 M C 1.243 177.763 176.300 0.366 0.000 1.636 352 M CA 0.596 55.920 55.300 0.040 0.000 1.029 352 M CB 0.036 32.613 32.600 -0.037 0.000 2.068 352 M HN 0.792 nan 8.290 nan 0.000 0.466 353 T N -1.305 113.379 114.554 0.216 0.000 3.060 353 T HA 0.053 4.406 4.350 0.006 0.000 0.249 353 T C 0.928 175.875 174.700 0.412 0.000 1.079 353 T CA -0.132 62.167 62.100 0.332 0.000 1.013 353 T CB 0.132 69.098 68.868 0.163 0.000 0.975 353 T HN 0.585 nan 8.240 nan 0.000 0.518 354 S N 2.821 118.683 115.700 0.271 0.000 2.516 354 S HA 0.202 4.675 4.470 0.006 0.000 0.282 354 S C -1.474 173.123 174.600 -0.004 0.000 1.286 354 S CA -1.241 57.044 58.200 0.142 0.000 1.066 354 S CB 0.895 64.166 63.200 0.119 0.000 0.884 354 S HN 0.030 nan 8.310 nan 0.000 0.491 355 P HA -0.145 nan 4.420 nan 0.000 0.216 355 P C 0.505 177.725 177.300 -0.133 0.000 1.154 355 P CA 1.417 64.185 63.100 -0.554 0.000 0.865 355 P CB 0.021 31.596 31.700 -0.208 0.000 0.789 356 D N -3.022 117.366 120.400 -0.021 0.000 2.462 356 D HA 0.044 4.687 4.640 0.006 0.000 0.221 356 D C -0.135 176.151 176.300 -0.023 0.000 1.173 356 D CA -0.599 53.411 54.000 0.018 0.000 0.831 356 D CB -1.284 39.521 40.800 0.009 0.000 1.001 356 D HN 0.069 nan 8.370 nan 0.000 0.499 357 C N 0.913 120.190 119.300 -0.038 0.000 4.356 357 C HA -0.158 4.306 4.460 0.006 0.000 0.296 357 C C 1.885 176.849 174.990 -0.043 0.000 1.424 357 C CA 0.962 59.916 59.018 -0.107 0.000 2.000 357 C CB -3.299 24.256 27.740 -0.308 0.000 1.262 357 C HN 0.624 nan 8.230 nan 0.000 0.789 358 S N -1.474 114.224 115.700 -0.002 0.000 2.512 358 S HA 0.297 4.770 4.470 0.006 0.000 0.216 358 S C 0.452 175.071 174.600 0.032 0.000 1.006 358 S CA 0.798 59.003 58.200 0.008 0.000 0.915 358 S CB 0.377 63.579 63.200 0.003 0.000 0.824 358 S HN 1.093 nan 8.310 nan 0.000 0.497 359 T N -0.901 113.687 114.554 0.056 0.000 2.887 359 T HA 0.647 5.000 4.350 0.006 0.000 0.292 359 T C -0.309 174.463 174.700 0.121 0.000 1.087 359 T CA -0.990 61.152 62.100 0.070 0.000 1.009 359 T CB 1.082 69.986 68.868 0.060 0.000 1.203 359 T HN 0.112 nan 8.240 nan 0.000 0.518 360 L N 1.227 122.510 121.223 0.100 0.000 2.934 360 L HA 0.356 4.700 4.340 0.006 0.000 0.233 360 L C 1.263 178.250 176.870 0.196 0.000 1.358 360 L CA -0.630 54.287 54.840 0.128 0.000 1.233 360 L CB -0.415 41.624 42.059 -0.033 0.000 1.594 360 L HN 0.575 nan 8.230 nan 0.000 0.439 361 R N 2.942 123.574 120.500 0.220 0.000 2.538 361 R HA 0.095 4.439 4.340 0.006 0.000 0.282 361 R C -2.048 174.410 176.300 0.263 0.000 1.009 361 R CA -1.185 55.031 56.100 0.193 0.000 1.063 361 R CB 0.510 30.912 30.300 0.169 0.000 0.945 361 R HN 0.032 nan 8.270 nan 0.000 0.414 362 P HA -0.096 nan 4.420 nan 0.000 0.266 362 P C -0.266 177.098 177.300 0.107 0.000 1.193 362 P CA 0.100 63.326 63.100 0.211 0.000 0.770 362 P CB 0.745 32.541 31.700 0.161 0.000 0.836 363 Q N 1.992 121.788 119.800 -0.006 0.000 2.133 363 Q HA -0.174 4.170 4.340 0.006 0.000 0.208 363 Q C 0.584 176.405 176.000 -0.299 0.000 0.991 363 Q CA 2.176 57.781 55.803 -0.330 0.000 0.867 363 Q CB -0.533 27.892 28.738 -0.522 0.000 0.911 363 Q HN 0.464 nan 8.270 nan 0.000 0.417 364 F N 0.137 120.117 119.950 0.049 0.000 2.772 364 F HA 0.268 4.799 4.527 0.006 0.000 0.302 364 F C -0.334 175.497 175.800 0.051 0.000 1.136 364 F CA -1.270 56.744 58.000 0.023 0.000 1.322 364 F CB -0.222 38.799 39.000 0.035 0.000 0.967 364 F HN -0.031 nan 8.300 nan 0.000 0.513 365 D N 2.805 123.327 120.400 0.204 0.000 2.533 365 D HA -0.020 4.624 4.640 0.006 0.000 0.236 365 D C -1.798 174.587 176.300 0.142 0.000 1.137 365 D CA -0.602 53.493 54.000 0.159 0.000 0.867 365 D CB 1.006 41.886 40.800 0.134 0.000 1.170 365 D HN 0.049 nan 8.370 nan 0.000 0.474 366 P HA 0.139 nan 4.420 nan 0.000 0.290 366 P C 0.843 178.201 177.300 0.097 0.000 1.519 366 P CA -0.267 62.895 63.100 0.104 0.000 1.189 366 P CB 0.215 31.961 31.700 0.076 0.000 1.569 367 I N -0.124 120.514 120.570 0.114 0.000 2.614 367 I HA -0.035 4.139 4.170 0.006 0.000 0.258 367 I C 0.238 176.435 176.117 0.134 0.000 1.189 367 I CA 0.956 62.312 61.300 0.094 0.000 1.462 367 I CB -0.207 37.845 38.000 0.086 0.000 1.092 367 I HN -0.140 nan 8.210 nan 0.000 0.442 368 L N 1.152 122.489 121.223 0.191 0.000 2.287 368 L HA 0.365 4.708 4.340 0.006 0.000 0.287 368 L C -0.464 176.511 176.870 0.174 0.000 1.022 368 L CA -0.272 54.711 54.840 0.238 0.000 0.814 368 L CB 1.131 43.356 42.059 0.277 0.000 1.217 368 L HN -0.075 nan 8.230 nan 0.000 0.420 369 L N 4.137 125.454 121.223 0.156 0.000 2.349 369 L HA 0.243 4.587 4.340 0.006 0.000 0.275 369 L C 0.300 177.245 176.870 0.126 0.000 1.115 369 L CA -0.416 54.490 54.840 0.111 0.000 0.820 369 L CB 0.333 42.437 42.059 0.075 0.000 1.135 369 L HN 0.659 nan 8.230 nan 0.000 0.445 370 D N 1.223 121.683 120.400 0.101 0.000 2.772 370 D HA -0.196 4.447 4.640 0.006 0.000 0.233 370 D C 0.306 176.674 176.300 0.114 0.000 1.143 370 D CA 0.874 54.932 54.000 0.097 0.000 0.700 370 D CB -0.556 40.300 40.800 0.094 0.000 1.076 370 D HN 0.676 nan 8.370 nan 0.000 0.430 371 E N 1.376 121.651 120.200 0.124 0.000 2.299 371 E HA 0.172 4.525 4.350 0.006 0.000 0.272 371 E C -1.931 174.740 176.600 0.119 0.000 1.043 371 E CA -1.288 55.194 56.400 0.137 0.000 0.895 371 E CB 0.829 30.624 29.700 0.159 0.000 1.011 371 E HN 0.030 nan 8.360 nan 0.000 0.432 372 P HA 0.032 nan 4.420 nan 0.000 0.272 372 P C -0.741 176.600 177.300 0.069 0.000 1.223 372 P CA -0.271 62.880 63.100 0.085 0.000 0.784 372 P CB 1.037 32.791 31.700 0.090 0.000 0.923 373 V N -1.691 118.207 119.914 -0.028 0.000 3.040 373 V HA 0.616 4.740 4.120 0.006 0.000 0.312 373 V C -2.886 173.024 176.094 -0.307 0.000 1.115 373 V CA -3.062 59.153 62.300 -0.140 0.000 0.998 373 V CB 1.145 32.907 31.823 -0.100 0.000 1.042 373 V HN 0.277 nan 8.190 nan 0.000 0.433 374 P HA 0.310 nan 4.420 nan 0.000 0.268 374 P C -0.843 176.209 177.300 -0.414 0.000 1.205 374 P CA 0.068 62.830 63.100 -0.565 0.000 0.771 374 P CB 0.783 31.960 31.700 -0.873 0.000 0.858 375 V N 3.939 123.674 119.914 -0.298 0.000 2.378 375 V HA 0.262 4.385 4.120 0.006 0.000 0.288 375 V C 0.594 176.540 176.094 -0.248 0.000 1.016 375 V CA -0.359 61.801 62.300 -0.233 0.000 0.840 375 V CB 0.656 32.391 31.823 -0.147 0.000 0.994 375 V HN 0.764 nan 8.190 nan 0.000 0.431 376 N N 4.315 122.846 118.700 -0.281 0.000 2.735 376 N HA -0.196 4.547 4.740 0.006 0.000 0.248 376 N C 0.966 176.260 175.510 -0.360 0.000 1.083 376 N CA 1.737 54.626 53.050 -0.267 0.000 0.703 376 N CB -1.034 37.353 38.487 -0.167 0.000 1.005 376 N HN 1.681 nan 8.380 nan 0.000 0.550 377 G N -1.260 107.158 108.800 -0.637 0.000 2.153 377 G HA2 -0.343 3.621 3.960 0.006 0.000 0.252 377 G HA3 -0.343 3.621 3.960 0.006 0.000 0.252 377 G C 0.111 174.868 174.900 -0.238 0.000 0.994 377 G CA 0.848 45.460 45.100 -0.813 0.000 0.698 377 G HN 0.783 nan 8.290 nan 0.000 0.521 378 R N -1.300 119.106 120.500 -0.157 0.000 2.774 378 R HA 0.771 5.114 4.340 0.006 0.000 0.272 378 R C -0.675 175.636 176.300 0.018 0.000 1.000 378 R CA -0.954 55.173 56.100 0.045 0.000 0.906 378 R CB 1.679 31.967 30.300 -0.020 0.000 1.227 378 R HN 0.135 nan 8.270 nan 0.000 0.468 379 I N 1.645 122.273 120.570 0.096 0.000 2.439 379 I HA 0.225 4.399 4.170 0.006 0.000 0.283 379 I C -0.269 175.822 176.117 -0.043 0.000 1.023 379 I CA -0.690 60.609 61.300 -0.001 0.000 1.100 379 I CB 1.419 39.390 38.000 -0.048 0.000 1.238 379 I HN 0.497 nan 8.210 nan 0.000 0.445 380 H N 6.845 125.854 119.070 -0.102 0.000 2.707 380 H HA 0.084 4.644 4.556 0.006 0.000 0.359 380 H C 0.816 176.054 175.328 -0.151 0.000 1.113 380 H CA 0.396 56.377 56.048 -0.112 0.000 1.422 380 H CB 1.551 31.264 29.762 -0.082 0.000 1.443 380 H HN 0.682 nan 8.280 nan 0.000 0.591 381 K N 1.314 121.361 120.400 -0.589 0.000 2.152 381 K HA -0.156 4.168 4.320 0.006 0.000 0.206 381 K C 1.779 178.293 176.600 -0.143 0.000 1.048 381 K CA 1.675 57.682 56.287 -0.466 0.000 0.933 381 K CB -0.095 32.071 32.500 -0.557 0.000 0.721 381 K HN 0.464 nan 8.250 nan 0.000 0.447 382 S N 1.006 116.807 115.700 0.168 0.000 2.419 382 S HA -0.090 4.383 4.470 0.006 0.000 0.233 382 S C 2.025 176.699 174.600 0.124 0.000 1.016 382 S CA 1.033 59.357 58.200 0.207 0.000 0.974 382 S CB -0.597 62.755 63.200 0.254 0.000 0.786 382 S HN 0.166 nan 8.310 nan 0.000 0.492 383 V N 1.776 121.743 119.914 0.089 0.000 2.626 383 V HA 0.007 4.130 4.120 0.006 0.000 0.252 383 V C 2.042 178.177 176.094 0.067 0.000 1.067 383 V CA 1.342 63.676 62.300 0.056 0.000 1.081 383 V CB -0.777 31.059 31.823 0.023 0.000 0.686 383 V HN 0.548 nan 8.190 nan 0.000 0.468 384 L N -0.716 120.524 121.223 0.028 0.000 2.611 384 L HA 0.170 4.513 4.340 0.006 0.000 0.229 384 L C 0.371 177.415 176.870 0.291 0.000 1.137 384 L CA 0.089 54.972 54.840 0.073 0.000 0.901 384 L CB -0.240 41.635 42.059 -0.306 0.000 1.098 384 L HN 0.208 nan 8.230 nan 0.000 0.456 385 D N 2.577 123.120 120.400 0.238 0.000 2.767 385 D HA 0.163 4.807 4.640 0.006 0.000 0.231 385 D C 0.128 176.517 176.300 0.148 0.000 1.105 385 D CA 0.570 54.702 54.000 0.220 0.000 1.024 385 D CB 0.145 41.044 40.800 0.164 0.000 1.123 385 D HN 0.277 nan 8.370 nan 0.000 0.470 386 K N 0.515 121.019 120.400 0.173 0.000 2.512 386 K HA 0.428 4.751 4.320 0.006 0.000 0.263 386 K C -2.775 173.872 176.600 0.079 0.000 0.966 386 K CA -2.045 54.312 56.287 0.116 0.000 0.851 386 K CB 2.469 35.048 32.500 0.132 0.000 1.395 386 K HN -0.168 nan 8.250 nan 0.000 0.440 387 P HA -0.041 nan 4.420 nan 0.000 0.266 387 P C 0.488 177.750 177.300 -0.063 0.000 1.195 387 P CA 0.871 63.957 63.100 -0.024 0.000 0.768 387 P CB 0.551 32.248 31.700 -0.005 0.000 0.838 388 G N 2.278 110.980 108.800 -0.163 0.000 2.583 388 G HA2 -0.338 3.625 3.960 0.006 0.000 0.292 388 G HA3 -0.338 3.625 3.960 0.006 0.000 0.292 388 G C 0.356 174.902 174.900 -0.591 0.000 1.203 388 G CA 0.134 45.050 45.100 -0.305 0.000 0.987 388 G HN 0.426 nan 8.290 nan 0.000 0.554 389 F N 3.086 122.883 119.950 -0.255 0.000 2.692 389 F HA 0.426 4.957 4.527 0.006 0.000 0.303 389 F C 2.186 177.896 175.800 -0.150 0.000 1.114 389 F CA 1.109 58.843 58.000 -0.442 0.000 1.361 389 F CB 0.242 39.075 39.000 -0.278 0.000 1.063 389 F HN 1.513 nan 8.300 nan 0.000 0.550 390 G N 0.868 109.710 108.800 0.070 0.000 2.166 390 G HA2 -0.238 3.725 3.960 0.006 0.000 0.260 390 G HA3 -0.238 3.725 3.960 0.006 0.000 0.260 390 G C 0.153 175.155 174.900 0.169 0.000 0.986 390 G CA 0.483 45.675 45.100 0.153 0.000 0.683 390 G HN 0.521 nan 8.290 nan 0.000 0.527 391 V N -4.577 115.448 119.914 0.184 0.000 3.155 391 V HA 0.966 5.090 4.120 0.006 0.000 0.313 391 V C -0.238 176.088 176.094 0.386 0.000 1.162 391 V CA -1.408 61.033 62.300 0.236 0.000 1.048 391 V CB 2.104 34.058 31.823 0.219 0.000 1.092 391 V HN 0.240 nan 8.190 nan 0.000 0.447 392 E N 0.537 120.957 120.200 0.367 0.000 2.312 392 E HA 0.549 4.903 4.350 0.006 0.000 0.267 392 E C -1.583 175.078 176.600 0.101 0.000 0.894 392 E CA -1.071 55.511 56.400 0.303 0.000 0.773 392 E CB 2.643 32.416 29.700 0.121 0.000 1.241 392 E HN 0.715 nan 8.360 nan 0.000 0.432 393 L N 2.778 123.702 121.223 -0.498 0.000 2.360 393 L HA 0.157 4.501 4.340 0.006 0.000 0.276 393 L C -0.198 176.491 176.870 -0.301 0.000 1.121 393 L CA -0.097 54.321 54.840 -0.704 0.000 0.845 393 L CB 0.207 41.554 42.059 -1.187 0.000 1.143 393 L HN 0.371 nan 8.230 nan 0.000 0.452 394 N N 4.417 123.019 118.700 -0.164 0.000 2.508 394 N HA 0.088 4.831 4.740 0.006 0.000 0.253 394 N C 0.504 175.921 175.510 -0.155 0.000 1.145 394 N CA 0.266 53.253 53.050 -0.105 0.000 0.973 394 N CB 0.139 38.608 38.487 -0.030 0.000 1.305 394 N HN 0.618 nan 8.380 nan 0.000 0.506 395 R N 1.384 121.771 120.500 -0.187 0.000 2.328 395 R HA 0.032 4.376 4.340 0.006 0.000 0.200 395 R C -0.004 176.211 176.300 -0.143 0.000 0.983 395 R CA 0.192 56.163 56.100 -0.216 0.000 1.062 395 R CB 0.385 30.537 30.300 -0.247 0.000 0.956 395 R HN 0.450 nan 8.270 nan 0.000 0.479 396 D N -0.068 120.274 120.400 -0.097 0.000 2.347 396 D HA -0.018 4.626 4.640 0.006 0.000 0.213 396 D C 0.272 176.542 176.300 -0.050 0.000 0.985 396 D CA 0.402 54.362 54.000 -0.067 0.000 0.879 396 D CB 0.109 40.882 40.800 -0.044 0.000 0.919 396 D HN 0.141 nan 8.370 nan 0.000 0.526 397 C N 0.384 119.653 119.300 -0.053 0.000 2.604 397 C HA 0.092 4.556 4.460 0.006 0.000 0.396 397 C C 1.272 176.265 174.990 0.005 0.000 1.282 397 C CA -0.685 58.322 59.018 -0.019 0.000 2.292 397 C CB -0.144 27.579 27.740 -0.029 0.000 2.633 397 C HN 0.368 nan 8.230 nan 0.000 0.620 398 H N 2.144 121.160 119.070 -0.089 0.000 2.998 398 H HA 0.261 4.820 4.556 0.006 0.000 0.241 398 H C -0.464 174.774 175.328 -0.150 0.000 1.852 398 H CA -0.827 55.158 56.048 -0.106 0.000 1.419 398 H CB -0.282 29.434 29.762 -0.078 0.000 1.793 398 H HN 0.420 nan 8.280 nan 0.000 0.553 399 L N 4.205 125.396 121.223 -0.054 0.000 2.453 399 L HA 0.037 4.381 4.340 0.006 0.000 0.272 399 L C 0.207 176.986 176.870 -0.151 0.000 1.182 399 L CA 0.653 55.388 54.840 -0.176 0.000 0.858 399 L CB 0.525 42.380 42.059 -0.341 0.000 1.120 399 L HN 0.447 nan 8.230 nan 0.000 0.474 400 K N 3.615 123.815 120.400 -0.334 0.000 2.207 400 K HA 0.435 4.758 4.320 0.006 0.000 0.255 400 K C -0.412 176.162 176.600 -0.043 0.000 0.941 400 K CA -0.615 55.448 56.287 -0.374 0.000 0.825 400 K CB 1.948 33.851 32.500 -0.995 0.000 1.119 400 K HN 0.399 nan 8.250 nan 0.000 0.430 401 R N 4.190 124.722 120.500 0.053 0.000 2.396 401 R HA 0.186 4.530 4.340 0.006 0.000 0.292 401 R C -1.536 174.740 176.300 -0.041 0.000 1.240 401 R CA -1.362 54.724 56.100 -0.024 0.000 1.270 401 R CB 0.587 30.836 30.300 -0.085 0.000 1.108 401 R HN 0.342 nan 8.270 nan 0.000 0.573 402 P HA -0.099 nan 4.420 nan 0.000 0.221 402 P C -0.649 176.303 177.300 -0.580 0.000 1.150 402 P CA 1.113 64.051 63.100 -0.270 0.000 0.800 402 P CB 0.299 31.846 31.700 -0.255 0.000 0.787 403 Y N -1.439 118.882 120.300 0.034 0.000 2.576 403 Y HA 0.552 5.106 4.550 0.006 0.000 0.346 403 Y C 0.529 176.404 175.900 -0.041 0.000 1.018 403 Y CA -0.768 57.329 58.100 -0.005 0.000 1.050 403 Y CB 1.928 40.374 38.460 -0.024 0.000 1.280 403 Y HN -0.292 nan 8.280 nan 0.000 0.474 404 S N 0.604 116.391 115.700 0.145 0.000 2.651 404 S HA 0.644 5.117 4.470 0.006 0.000 0.279 404 S C -1.527 173.143 174.600 0.115 0.000 1.148 404 S CA -0.887 57.346 58.200 0.056 0.000 0.837 404 S CB 2.178 65.361 63.200 -0.028 0.000 1.138 404 S HN 0.843 nan 8.310 nan 0.000 0.478 405 H N 0.000 119.038 119.070 -0.053 0.000 2.539 405 H HA 0.000 4.560 4.556 0.006 0.000 0.296 405 H CA 0.000 56.017 56.048 -0.052 0.000 1.023 405 H CB 0.000 29.719 29.762 -0.071 0.000 1.292 405 H HN 0.000 nan 8.280 nan 0.000 0.496