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_F 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 2.025 122.229 120.200 0.005 0.000 2.404 2 E HA 0.207 4.558 4.350 0.000 0.000 0.261 2 E C -0.586 176.018 176.600 0.007 0.000 1.074 2 E CA -0.004 56.399 56.400 0.005 0.000 0.917 2 E CB 0.433 30.136 29.700 0.004 0.000 0.965 2 E HN 0.437 nan 8.360 nan 0.000 0.433 3 N N 1.805 120.509 118.700 0.007 0.000 2.492 3 N HA 0.064 4.804 4.740 0.000 0.000 0.260 3 N C 0.522 176.038 175.510 0.010 0.000 1.215 3 N CA -0.038 53.017 53.050 0.008 0.000 0.923 3 N CB 0.503 38.994 38.487 0.007 0.000 1.092 3 N HN 0.403 nan 8.380 nan 0.000 0.448 4 I N -1.346 119.231 120.570 0.013 0.000 2.938 4 I HA 0.120 4.291 4.170 0.000 0.000 0.285 4 I C 1.014 177.141 176.117 0.016 0.000 1.182 4 I CA -0.631 60.679 61.300 0.016 0.000 1.388 4 I CB 0.488 38.502 38.000 0.023 0.000 1.390 4 I HN 0.396 nan 8.210 nan 0.000 0.600 5 M N 4.586 124.196 119.600 0.017 0.000 2.251 5 M HA 0.088 4.568 4.480 0.000 0.000 0.343 5 M C 0.220 176.535 176.300 0.025 0.000 1.245 5 M CA 0.160 55.470 55.300 0.016 0.000 1.061 5 M CB 0.409 33.015 32.600 0.010 0.000 1.723 5 M HN 0.921 nan 8.290 nan 0.000 0.449 6 T N 4.425 118.991 114.554 0.021 0.000 2.869 6 T HA 0.541 4.891 4.350 0.000 0.000 0.295 6 T C -0.357 174.364 174.700 0.035 0.000 0.987 6 T CA -0.829 61.286 62.100 0.025 0.000 1.109 6 T CB 0.660 69.539 68.868 0.018 0.000 0.932 6 T HN 0.682 nan 8.240 nan 0.000 0.518 7 L N 4.455 125.703 121.223 0.042 0.000 2.346 7 L HA 0.558 4.898 4.340 0.000 0.000 0.276 7 L C -1.807 175.086 176.870 0.039 0.000 1.006 7 L CA -2.319 52.556 54.840 0.058 0.000 0.817 7 L CB 2.156 44.269 42.059 0.091 0.000 1.272 7 L HN 0.616 nan 8.230 nan 0.000 0.421 8 P HA 0.305 nan 4.420 nan 0.000 0.278 8 P C -1.183 176.126 177.300 0.015 0.000 1.258 8 P CA -0.671 62.444 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 0.693 121.093 120.400 -0.000 0.000 2.090 9 K HA 0.448 4.769 4.320 0.000 0.000 0.249 9 K C 0.400 176.992 176.600 -0.014 0.000 0.995 9 K CA -0.911 55.369 56.287 -0.012 0.000 0.914 9 K CB 0.672 33.159 32.500 -0.021 0.000 1.057 9 K HN 0.461 nan 8.250 nan 0.000 0.462 10 I N 2.047 122.606 120.570 -0.018 0.000 2.416 10 I HA 0.026 4.196 4.170 0.000 0.000 0.288 10 I C 1.663 177.748 176.117 -0.053 0.000 1.051 10 I CA 0.189 61.481 61.300 -0.013 0.000 1.375 10 I CB 0.884 38.886 38.000 0.003 0.000 1.407 10 I HN 0.570 nan 8.210 nan 0.000 0.516 11 K N 5.087 125.428 120.400 -0.100 0.000 2.172 11 K HA 0.138 4.458 4.320 0.000 0.000 0.203 11 K C 0.200 176.568 176.600 -0.387 0.000 1.040 11 K CA 0.583 56.692 56.287 -0.296 0.000 0.974 11 K CB 0.455 32.706 32.500 -0.416 0.000 0.857 11 K HN 0.561 nan 8.250 nan 0.000 0.464 12 H N -0.926 118.179 119.070 0.059 0.000 2.928 12 H HA 0.371 4.928 4.556 0.000 0.000 0.371 12 H C -1.529 173.856 175.328 0.096 0.000 1.186 12 H CA -0.835 55.255 56.048 0.071 0.000 1.134 12 H CB 1.902 31.687 29.762 0.040 0.000 1.824 12 H HN -0.064 nan 8.280 nan 0.000 0.554 13 V N 2.654 122.728 119.914 0.267 0.000 2.638 13 V HA 0.540 4.661 4.120 0.000 0.000 0.306 13 V C -1.110 175.074 176.094 0.150 0.000 1.052 13 V CA -0.586 61.822 62.300 0.180 0.000 0.885 13 V CB 1.635 33.528 31.823 0.117 0.000 0.999 13 V HN 0.610 nan 8.190 nan 0.000 0.424 14 R N 4.217 124.736 120.500 0.032 0.000 2.795 14 R HA 0.889 5.229 4.340 0.000 0.000 0.275 14 R C -0.860 175.246 176.300 -0.324 0.000 0.981 14 R CA -0.440 55.509 56.100 -0.251 0.000 0.917 14 R CB 2.062 32.034 30.300 -0.546 0.000 1.202 14 R HN 0.892 nan 8.270 nan 0.000 0.469 15 A N 2.055 124.598 122.820 -0.461 0.000 2.393 15 A HA 0.821 5.141 4.320 0.000 0.000 0.306 15 A C -1.374 176.038 177.584 -0.286 0.000 1.050 15 A CA -0.677 51.247 52.037 -0.187 0.000 0.724 15 A CB 1.544 20.553 19.000 0.014 0.000 1.248 15 A HN 0.551 nan 8.150 nan 0.000 0.424 16 W N 0.784 122.174 121.300 0.148 0.000 3.017 16 W HA 0.692 5.352 4.660 0.000 0.000 0.341 16 W C -0.981 175.658 176.519 0.201 0.000 1.180 16 W CA -0.505 56.907 57.345 0.112 0.000 1.097 16 W CB 2.054 31.519 29.460 0.008 0.000 1.468 16 W HN 0.804 nan 8.180 nan 0.000 0.584 17 F N 0.800 120.917 119.950 0.277 0.000 2.645 17 F HA 0.809 5.336 4.527 0.000 0.000 0.310 17 F C -1.209 174.644 175.800 0.088 0.000 1.102 17 F CA -1.540 56.551 58.000 0.151 0.000 0.952 17 F CB 0.980 40.045 39.000 0.108 0.000 1.326 17 F HN 0.233 nan 8.300 nan 0.000 0.456 18 I N -0.097 120.599 120.570 0.211 0.000 2.994 18 I HA 0.981 5.151 4.170 0.000 0.000 0.306 18 I C 0.155 176.410 176.117 0.231 0.000 1.195 18 I CA -0.818 60.520 61.300 0.064 0.000 1.001 18 I CB 1.767 39.778 38.000 0.018 0.000 1.244 18 I HN 1.452 nan 8.210 nan 0.000 0.437 19 G N 2.128 111.028 108.800 0.166 0.000 2.698 19 G HA2 0.366 4.326 3.960 0.000 0.000 0.233 19 G HA3 0.366 4.326 3.960 0.000 0.000 0.233 19 G C 0.305 175.325 174.900 0.200 0.000 1.352 19 G CA 0.067 45.259 45.100 0.154 0.000 0.879 19 G HN 2.865 nan 8.290 nan 0.000 0.567 20 G N -2.661 106.205 108.800 0.110 0.000 2.795 20 G HA2 0.383 4.343 3.960 0.000 0.000 0.664 20 G HA3 0.383 4.343 3.960 0.000 0.000 0.664 20 G C 1.226 176.152 174.900 0.043 0.000 1.381 20 G CA 1.257 46.391 45.100 0.057 0.000 0.853 20 G HN 2.492 nan 8.290 nan 0.000 0.545 21 A N -1.007 121.812 122.820 -0.002 0.000 2.070 21 A HA 0.254 4.574 4.320 0.000 0.000 0.220 21 A C 2.331 179.925 177.584 0.017 0.000 1.159 21 A CA 2.990 55.027 52.037 -0.001 0.000 0.656 21 A CB -0.576 18.410 19.000 -0.024 0.000 0.800 21 A HN 2.361 nan 8.150 nan 0.000 0.453 22 T N -4.457 110.113 114.554 0.027 0.000 3.134 22 T HA 0.696 5.047 4.350 0.000 0.000 0.260 22 T C 0.406 175.230 174.700 0.205 0.000 1.027 22 T CA 0.494 62.642 62.100 0.081 0.000 0.913 22 T CB 0.136 69.021 68.868 0.028 0.000 1.046 22 T HN 0.651 nan 8.240 nan 0.000 0.553 23 A N 0.943 123.884 122.820 0.202 0.000 3.434 23 A HA 0.736 5.056 4.320 0.000 0.000 0.247 23 A C -1.074 176.563 177.584 0.089 0.000 1.075 23 A CA -0.849 51.287 52.037 0.164 0.000 0.737 23 A CB 0.550 19.700 19.000 0.250 0.000 1.412 23 A HN 0.328 nan 8.150 nan 0.000 0.691 24 E N 1.415 121.654 120.200 0.065 0.000 2.105 24 E HA 0.235 4.586 4.350 0.000 0.000 0.285 24 E C -0.639 175.995 176.600 0.056 0.000 1.055 24 E CA -0.546 55.887 56.400 0.055 0.000 0.843 24 E CB 0.397 30.128 29.700 0.052 0.000 1.067 24 E HN 0.288 nan 8.360 nan 0.000 0.398 25 K N 2.489 122.916 120.400 0.045 0.000 2.448 25 K HA 0.082 4.402 4.320 0.000 0.000 0.278 25 K C 0.753 177.373 176.600 0.033 0.000 1.009 25 K CA 0.902 57.209 56.287 0.034 0.000 0.995 25 K CB 0.897 33.409 32.500 0.020 0.000 0.917 25 K HN 0.906 nan 8.250 nan 0.000 0.481 26 G N 1.274 110.091 108.800 0.029 0.000 2.132 26 G HA2 -0.311 3.649 3.960 0.000 0.000 0.234 26 G HA3 -0.311 3.649 3.960 0.000 0.000 0.234 26 G C 0.863 175.789 174.900 0.044 0.000 0.989 26 G CA 0.396 45.514 45.100 0.030 0.000 0.676 26 G HN 0.660 nan 8.290 nan 0.000 0.522 27 A N -0.430 122.421 122.820 0.051 0.000 2.121 27 A HA 0.480 4.800 4.320 0.000 0.000 0.218 27 A C 2.907 180.529 177.584 0.064 0.000 1.154 27 A CA 2.047 54.119 52.037 0.059 0.000 0.679 27 A CB -0.584 18.455 19.000 0.064 0.000 0.795 27 A HN 2.652 nan 8.150 nan 0.000 0.458 28 G N -1.339 107.497 108.800 0.060 0.000 2.561 28 G HA2 0.104 4.064 3.960 0.000 0.000 0.289 28 G HA3 0.104 4.064 3.960 0.000 0.000 0.289 28 G C 1.523 176.472 174.900 0.082 0.000 1.169 28 G CA 1.157 46.298 45.100 0.068 0.000 0.980 28 G HN 2.329 nan 8.290 nan 0.000 0.550 29 G N -1.359 107.508 108.800 0.113 0.000 2.556 29 G HA2 0.136 4.096 3.960 0.000 0.000 0.283 29 G HA3 0.136 4.096 3.960 0.000 0.000 0.283 29 G C 1.987 176.958 174.900 0.118 0.000 1.177 29 G CA 2.216 47.386 45.100 0.118 0.000 0.978 29 G HN 2.431 nan 8.290 nan 0.000 0.554 30 G N 0.023 108.789 108.800 -0.057 0.000 2.422 30 G HA2 0.115 4.075 3.960 0.000 0.000 0.218 30 G HA3 0.115 4.075 3.960 0.000 0.000 0.218 30 G C 0.726 175.555 174.900 -0.119 0.000 1.140 30 G CA 1.478 46.434 45.100 -0.241 0.000 0.775 30 G HN 0.857 nan 8.290 nan 0.000 0.545 31 D N -0.272 120.127 120.400 -0.002 0.000 2.422 31 D HA 0.179 4.820 4.640 0.000 0.000 0.227 31 D C 0.893 177.217 176.300 0.041 0.000 1.190 31 D CA -0.790 53.253 54.000 0.071 0.000 0.905 31 D CB 0.165 41.032 40.800 0.110 0.000 1.034 31 D HN 0.299 nan 8.370 nan 0.000 0.507 32 Y N 1.724 122.100 120.300 0.126 0.000 2.228 32 Y HA -0.217 4.333 4.550 0.000 0.000 0.285 32 Y C 1.735 177.452 175.900 -0.305 0.000 1.178 32 Y CA 1.426 59.457 58.100 -0.115 0.000 1.202 32 Y CB -0.477 37.845 38.460 -0.230 0.000 0.974 32 Y HN 0.631 nan 8.280 nan 0.000 0.527 33 H N -2.024 117.146 119.070 0.167 0.000 2.539 33 H HA 0.062 4.618 4.556 0.000 0.000 0.269 33 H C 0.236 175.506 175.328 -0.097 0.000 0.980 33 H CA 0.201 56.220 56.048 -0.050 0.000 1.152 33 H CB 0.131 29.862 29.762 -0.052 0.000 1.407 33 H HN 0.052 nan 8.280 nan 0.000 0.564 34 D N 1.804 122.227 120.400 0.039 0.000 2.619 34 D HA 0.026 4.666 4.640 0.000 0.000 0.224 34 D C -0.227 176.059 176.300 -0.023 0.000 1.133 34 D CA -0.157 53.852 54.000 0.014 0.000 1.017 34 D CB -0.059 40.769 40.800 0.047 0.000 1.077 34 D HN 0.211 nan 8.370 nan 0.000 0.503 35 Q N 0.030 119.779 119.800 -0.085 0.000 2.385 35 Q HA 0.613 4.953 4.340 0.000 0.000 0.262 35 Q C 0.729 176.714 176.000 -0.024 0.000 1.050 35 Q CA -1.015 54.734 55.803 -0.090 0.000 0.903 35 Q CB 0.912 29.451 28.738 -0.332 0.000 1.325 35 Q HN 0.319 nan 8.270 nan 0.000 0.485 36 G N -0.808 108.017 108.800 0.041 0.000 2.531 36 G HA2 0.508 4.468 3.960 0.000 0.000 0.253 36 G HA3 0.508 4.468 3.960 0.000 0.000 0.253 36 G C -0.075 174.858 174.900 0.055 0.000 1.439 36 G CA -0.057 45.073 45.100 0.050 0.000 1.056 36 G HN 0.486 nan 8.290 nan 0.000 0.555 37 G N -1.935 106.898 108.800 0.056 0.000 2.547 37 G HA2 0.367 4.327 3.960 0.000 0.000 0.291 37 G HA3 0.367 4.327 3.960 0.000 0.000 0.291 37 G C 0.255 175.202 174.900 0.077 0.000 1.211 37 G CA -0.010 45.122 45.100 0.053 0.000 0.950 37 G HN 0.693 nan 8.290 nan 0.000 0.504 38 N N -0.533 118.207 118.700 0.067 0.000 2.725 38 N HA -0.171 4.569 4.740 0.000 0.000 0.249 38 N C -0.251 175.312 175.510 0.089 0.000 1.103 38 N CA 0.990 54.081 53.050 0.068 0.000 0.707 38 N CB -1.257 37.260 38.487 0.049 0.000 1.043 38 N HN 0.686 nan 8.380 nan 0.000 0.553 39 H N 0.494 119.570 119.070 0.009 0.000 2.467 39 H HA 0.083 4.639 4.556 0.000 0.000 0.326 39 H C 1.478 176.782 175.328 -0.040 0.000 1.094 39 H CA -0.447 55.594 56.048 -0.013 0.000 1.253 39 H CB 0.423 30.125 29.762 -0.101 0.000 1.439 39 H HN 0.349 nan 8.280 nan 0.000 0.479 40 W N 5.443 126.820 121.300 0.127 0.000 2.350 40 W HA -0.142 4.518 4.660 0.000 0.000 0.289 40 W C 0.974 177.633 176.519 0.233 0.000 1.215 40 W CA 0.438 57.877 57.345 0.157 0.000 1.236 40 W CB -0.851 28.662 29.460 0.087 0.000 1.130 40 W HN 0.546 nan 8.180 nan 0.000 0.541 41 I N 1.572 121.484 120.570 -1.096 0.000 3.083 41 I HA -0.201 3.969 4.170 0.000 0.000 0.273 41 I C 0.904 176.704 176.117 -0.529 0.000 1.297 41 I CA 1.813 62.323 61.300 -1.316 0.000 1.452 41 I CB -0.403 36.801 38.000 -1.327 0.000 1.078 41 I HN -0.123 nan 8.210 nan 0.000 0.484 42 D N -0.460 119.780 120.400 -0.267 0.000 2.540 42 D HA 0.013 4.653 4.640 0.000 0.000 0.229 42 D C -0.109 176.164 176.300 -0.045 0.000 1.250 42 D CA -0.170 53.726 54.000 -0.174 0.000 0.817 42 D CB 0.153 40.861 40.800 -0.153 0.000 1.060 42 D HN 0.047 nan 8.370 nan 0.000 0.508 43 D N 0.012 120.441 120.400 0.049 0.000 2.483 43 D HA 0.088 4.728 4.640 0.000 0.000 0.220 43 D C -0.348 176.101 176.300 0.249 0.000 1.173 43 D CA -0.088 53.999 54.000 0.144 0.000 0.964 43 D CB -0.674 40.240 40.800 0.190 0.000 1.046 43 D HN 0.265 nan 8.370 nan 0.000 0.517 44 H N 2.452 121.544 119.070 0.036 0.000 2.604 44 H HA -0.180 4.376 4.556 0.000 0.000 0.321 44 H C -0.431 174.933 175.328 0.060 0.000 1.132 44 H CA -0.039 56.011 56.048 0.005 0.000 1.129 44 H CB -0.857 28.845 29.762 -0.100 0.000 1.526 44 H HN 0.314 nan 8.280 nan 0.000 0.415 45 I N 1.183 121.781 120.570 0.046 0.000 2.441 45 I HA 0.262 4.432 4.170 0.000 0.000 0.287 45 I C 1.348 177.443 176.117 -0.037 0.000 1.049 45 I CA 0.304 61.574 61.300 -0.050 0.000 1.381 45 I CB 0.665 38.582 38.000 -0.138 0.000 1.409 45 I HN 0.496 nan 8.210 nan 0.000 0.523 46 A N 5.836 128.655 122.820 -0.001 0.000 2.477 46 A HA 0.512 4.832 4.320 0.000 0.000 0.246 46 A C 0.567 178.256 177.584 0.175 0.000 1.078 46 A CA 0.125 52.211 52.037 0.082 0.000 0.770 46 A CB -0.002 19.067 19.000 0.115 0.000 1.011 46 A HN 0.905 nan 8.150 nan 0.000 0.494 47 T N -0.698 113.968 114.554 0.186 0.000 2.731 47 T HA 0.608 4.959 4.350 0.000 0.000 0.300 47 T C -2.704 172.061 174.700 0.108 0.000 1.283 47 T CA -1.122 61.146 62.100 0.280 0.000 1.005 47 T CB 1.240 70.312 68.868 0.339 0.000 1.420 47 T HN 0.118 nan 8.240 nan 0.000 0.503 48 P HA 0.110 nan 4.420 nan 0.000 0.228 48 P C 1.160 178.380 177.300 -0.134 0.000 1.151 48 P CA 0.757 63.805 63.100 -0.087 0.000 0.770 48 P CB 0.042 31.649 31.700 -0.154 0.000 0.786 49 M N -1.849 117.655 119.600 -0.161 0.000 2.414 49 M HA 0.089 4.570 4.480 0.000 0.000 0.251 49 M C 1.589 177.913 176.300 0.040 0.000 1.116 49 M CA 0.773 56.021 55.300 -0.088 0.000 1.056 49 M CB -0.954 31.409 32.600 -0.395 0.000 1.388 49 M HN -0.038 nan 8.290 nan 0.000 0.487 50 S N 1.123 116.825 115.700 0.002 0.000 2.547 50 S HA -0.126 4.344 4.470 0.000 0.000 0.235 50 S C 1.563 176.026 174.600 -0.228 0.000 0.980 50 S CA 0.700 58.900 58.200 -0.000 0.000 0.941 50 S CB -0.667 62.564 63.200 0.051 0.000 0.763 50 S HN 0.642 nan 8.310 nan 0.000 0.532 51 K N -0.416 119.652 120.400 -0.553 0.000 2.432 51 K HA 0.015 4.336 4.320 0.000 0.000 0.196 51 K C -0.554 175.678 176.600 -0.612 0.000 1.038 51 K CA 0.232 55.867 56.287 -1.087 0.000 0.986 51 K CB -0.316 31.626 32.500 -0.930 0.000 0.782 51 K HN 0.397 nan 8.250 nan 0.000 0.485 52 Y N 1.981 122.194 120.300 -0.144 0.000 2.327 52 Y HA 0.241 4.791 4.550 0.000 0.000 0.336 52 Y C 1.503 177.377 175.900 -0.044 0.000 1.035 52 Y CA -1.358 56.723 58.100 -0.030 0.000 1.165 52 Y CB 1.403 39.947 38.460 0.140 0.000 1.181 52 Y HN -0.077 nan 8.280 nan 0.000 0.494 53 R N 1.186 121.742 120.500 0.093 0.000 2.113 53 R HA -0.216 4.125 4.340 0.000 0.000 0.244 53 R C 0.673 176.935 176.300 -0.063 0.000 1.142 53 R CA 2.313 58.427 56.100 0.023 0.000 0.953 53 R CB 0.042 30.355 30.300 0.022 0.000 0.860 53 R HN 0.761 nan 8.270 nan 0.000 0.438 54 D N -0.986 119.291 120.400 -0.205 0.000 2.348 54 D HA -0.128 4.512 4.640 0.000 0.000 0.216 54 D C 0.291 176.201 176.300 -0.650 0.000 0.970 54 D CA 1.065 54.773 54.000 -0.487 0.000 0.889 54 D CB 0.130 40.475 40.800 -0.758 0.000 0.912 54 D HN 0.413 nan 8.370 nan 0.000 0.524 55 Y N -0.284 120.069 120.300 0.087 0.000 2.682 55 Y HA 0.221 4.771 4.550 0.000 0.000 0.251 55 Y C 1.748 177.692 175.900 0.074 0.000 1.172 55 Y CA -0.709 57.463 58.100 0.120 0.000 1.186 55 Y CB 0.173 38.751 38.460 0.196 0.000 1.216 55 Y HN -0.101 nan 8.280 nan 0.000 0.540 56 E N 0.577 120.812 120.200 0.059 0.000 2.076 56 E HA -0.211 4.139 4.350 0.000 0.000 0.190 56 E C 1.936 178.371 176.600 -0.274 0.000 0.979 56 E CA 1.036 57.381 56.400 -0.092 0.000 0.807 56 E CB 0.329 29.977 29.700 -0.086 0.000 0.761 56 E HN 0.320 nan 8.360 nan 0.000 0.454 57 Q N 0.767 120.481 119.800 -0.145 0.000 2.123 57 Q HA 0.021 4.362 4.340 0.000 0.000 0.199 57 Q C 0.150 176.118 176.000 -0.053 0.000 0.966 57 Q CA 0.905 56.652 55.803 -0.095 0.000 0.845 57 Q CB 0.252 29.002 28.738 0.019 0.000 0.907 57 Q HN 0.084 nan 8.270 nan 0.000 0.439 58 S N -0.775 114.909 115.700 -0.028 0.000 2.561 58 S HA 0.431 4.901 4.470 0.000 0.000 0.303 58 S C 0.097 174.636 174.600 -0.102 0.000 1.110 58 S CA -0.777 57.388 58.200 -0.058 0.000 1.034 58 S CB 0.903 64.073 63.200 -0.050 0.000 1.010 58 S HN 0.368 nan 8.310 nan 0.000 0.482 59 R N 2.578 122.920 120.500 -0.264 0.000 2.115 59 R HA -0.024 4.317 4.340 0.000 0.000 0.226 59 R C 1.923 177.655 176.300 -0.947 0.000 1.100 59 R CA 1.131 56.828 56.100 -0.671 0.000 0.980 59 R CB -0.118 29.782 30.300 -0.668 0.000 0.875 59 R HN 0.722 nan 8.270 nan 0.000 0.445 60 Q N 0.318 119.827 119.800 -0.485 0.000 2.170 60 Q HA -0.145 4.195 4.340 0.000 0.000 0.203 60 Q C 2.225 178.066 176.000 -0.264 0.000 0.976 60 Q CA 1.937 57.527 55.803 -0.355 0.000 0.858 60 Q CB -0.051 28.571 28.738 -0.193 0.000 0.907 60 Q HN 0.357 nan 8.270 nan 0.000 0.433 61 S N 0.788 116.401 115.700 -0.144 0.000 2.399 61 S HA -0.169 4.301 4.470 0.000 0.000 0.231 61 S C 1.610 176.320 174.600 0.183 0.000 1.022 61 S CA 1.214 59.453 58.200 0.066 0.000 0.983 61 S CB -0.546 62.752 63.200 0.163 0.000 0.803 61 S HN 0.563 nan 8.310 nan 0.000 0.480 62 F N 0.759 120.742 119.950 0.055 0.000 2.765 62 F HA 0.625 5.152 4.527 0.000 0.000 0.302 62 F C 1.275 176.980 175.800 -0.157 0.000 1.111 62 F CA -0.626 57.241 58.000 -0.222 0.000 1.359 62 F CB -0.624 38.140 39.000 -0.394 0.000 1.097 62 F HN 0.326 nan 8.300 nan 0.000 0.577 63 G N 1.660 110.315 108.800 -0.242 0.000 2.167 63 G HA2 -0.274 3.687 3.960 0.000 0.000 0.194 63 G HA3 -0.274 3.687 3.960 0.000 0.000 0.194 63 G C 0.660 175.451 174.900 -0.182 0.000 1.027 63 G CA 0.142 45.158 45.100 -0.139 0.000 0.717 63 G HN 0.576 nan 8.290 nan 0.000 0.501 64 I N 0.483 120.751 120.570 -0.504 0.000 3.176 64 I HA -0.045 4.125 4.170 0.000 0.000 0.275 64 I C 1.685 177.731 176.117 -0.119 0.000 1.298 64 I CA 1.548 62.657 61.300 -0.319 0.000 1.445 64 I CB 0.062 37.675 38.000 -0.646 0.000 1.075 64 I HN 0.397 nan 8.210 nan 0.000 0.482 65 N N -0.006 118.622 118.700 -0.119 0.000 2.204 65 N HA -0.043 4.698 4.740 0.000 0.000 0.219 65 N C 1.231 176.732 175.510 -0.015 0.000 1.151 65 N CA 0.646 53.676 53.050 -0.033 0.000 0.867 65 N CB -0.506 37.950 38.487 -0.053 0.000 1.043 65 N HN 0.280 nan 8.380 nan 0.000 0.516 66 V N -1.697 118.202 119.914 -0.025 0.000 2.667 66 V HA 0.013 4.133 4.120 0.000 0.000 0.252 66 V C 1.886 177.965 176.094 -0.025 0.000 1.065 66 V CA 0.868 63.154 62.300 -0.023 0.000 1.083 66 V CB -0.724 31.081 31.823 -0.029 0.000 0.692 66 V HN 0.153 nan 8.190 nan 0.000 0.468 67 L N 0.981 122.197 121.223 -0.011 0.000 2.068 67 L HA 0.437 4.778 4.340 0.000 0.000 0.204 67 L C 1.761 178.633 176.870 0.004 0.000 1.076 67 L CA 1.046 55.874 54.840 -0.020 0.000 0.753 67 L CB -1.253 40.800 42.059 -0.010 0.000 0.910 67 L HN 0.663 nan 8.230 nan 0.000 0.439 68 G N -0.032 108.799 108.800 0.050 0.000 2.642 68 G HA2 -0.244 3.716 3.960 0.000 0.000 0.231 68 G HA3 -0.244 3.716 3.960 0.000 0.000 0.231 68 G C -0.225 174.739 174.900 0.108 0.000 1.338 68 G CA -0.314 44.842 45.100 0.093 0.000 0.883 68 G HN 0.124 nan 8.290 nan 0.000 0.570 69 T N 0.758 115.399 114.554 0.145 0.000 2.799 69 T HA 0.525 4.875 4.350 0.000 0.000 0.286 69 T C 0.115 174.928 174.700 0.188 0.000 0.973 69 T CA 0.053 62.231 62.100 0.129 0.000 1.035 69 T CB 1.529 70.454 68.868 0.094 0.000 0.932 69 T HN 1.068 nan 8.240 nan 0.000 0.469 70 L N 4.469 125.780 121.223 0.147 0.000 2.309 70 L HA 0.726 5.066 4.340 0.000 0.000 0.282 70 L C -1.319 175.659 176.870 0.180 0.000 1.036 70 L CA -0.421 54.531 54.840 0.187 0.000 0.806 70 L CB 0.626 42.769 42.059 0.140 0.000 1.220 70 L HN 0.542 nan 8.230 nan 0.000 0.429 71 I N 5.399 126.129 120.570 0.266 0.000 2.436 71 I HA 0.498 4.669 4.170 0.000 0.000 0.289 71 I C -0.847 175.496 176.117 0.378 0.000 1.010 71 I CA -0.399 61.089 61.300 0.312 0.000 1.098 71 I CB 2.068 40.270 38.000 0.336 0.000 1.266 71 I HN 0.279 nan 8.210 nan 0.000 0.434 72 V N 5.587 125.701 119.914 0.333 0.000 2.448 72 V HA 0.490 4.611 4.120 0.000 0.000 0.295 72 V C -0.359 175.970 176.094 0.391 0.000 1.025 72 V CA -0.627 61.852 62.300 0.298 0.000 0.859 72 V CB 1.858 33.790 31.823 0.182 0.000 0.988 72 V HN 0.733 nan 8.190 nan 0.000 0.431 73 E N 3.447 123.895 120.200 0.414 0.000 2.234 73 E HA 0.663 5.013 4.350 0.000 0.000 0.266 73 E C -1.829 174.953 176.600 0.303 0.000 0.877 73 E CA -0.492 56.170 56.400 0.436 0.000 0.758 73 E CB 2.308 32.352 29.700 0.574 0.000 1.170 73 E HN 0.462 nan 8.360 nan 0.000 0.415 74 V N 3.993 124.067 119.914 0.267 0.000 2.459 74 V HA 0.341 4.461 4.120 0.000 0.000 0.295 74 V C -0.282 175.931 176.094 0.200 0.000 1.029 74 V CA -0.647 61.775 62.300 0.204 0.000 0.874 74 V CB 1.589 33.508 31.823 0.160 0.000 0.985 74 V HN 0.706 nan 8.190 nan 0.000 0.438 75 E N 3.002 123.314 120.200 0.188 0.000 2.176 75 E HA 0.710 5.061 4.350 0.000 0.000 0.267 75 E C -0.370 176.291 176.600 0.102 0.000 0.893 75 E CA -0.564 55.937 56.400 0.169 0.000 0.761 75 E CB 1.865 31.700 29.700 0.226 0.000 1.133 75 E HN 0.854 nan 8.360 nan 0.000 0.409 76 A N 3.558 126.428 122.820 0.083 0.000 2.257 76 A HA 0.181 4.501 4.320 0.000 0.000 0.289 76 A C 0.895 178.491 177.584 0.020 0.000 1.095 76 A CA -0.375 51.689 52.037 0.044 0.000 0.836 76 A CB 0.523 19.557 19.000 0.057 0.000 1.111 76 A HN 0.824 nan 8.150 nan 0.000 0.497 77 E N 0.875 121.072 120.200 -0.005 0.000 2.265 77 E HA -0.168 4.182 4.350 0.000 0.000 0.196 77 E C 0.760 177.367 176.600 0.011 0.000 0.996 77 E CA 1.329 57.720 56.400 -0.015 0.000 0.832 77 E CB -0.134 29.553 29.700 -0.020 0.000 0.756 77 E HN 0.756 nan 8.360 nan 0.000 0.491 78 N N 0.024 118.739 118.700 0.025 0.000 2.314 78 N HA -0.026 4.715 4.740 0.000 0.000 0.200 78 N C 0.061 175.597 175.510 0.042 0.000 1.135 78 N CA 0.042 53.111 53.050 0.031 0.000 0.835 78 N CB 0.344 38.849 38.487 0.031 0.000 0.989 78 N HN -0.164 nan 8.380 nan 0.000 0.478 79 R N -1.583 118.948 120.500 0.053 0.000 3.840 79 R HA -0.181 4.160 4.340 0.000 0.000 0.464 79 R C -0.441 175.906 176.300 0.079 0.000 0.986 79 R CA 1.114 57.256 56.100 0.070 0.000 1.305 79 R CB -2.383 27.953 30.300 0.061 0.000 1.950 79 R HN 0.541 nan 8.270 nan 0.000 0.526 80 Q N 0.590 120.435 119.800 0.075 0.000 2.394 80 Q HA 0.388 4.729 4.340 0.000 0.000 0.248 80 Q C 0.474 176.542 176.000 0.113 0.000 0.992 80 Q CA 0.927 56.781 55.803 0.085 0.000 0.888 80 Q CB 1.107 29.890 28.738 0.074 0.000 1.257 80 Q HN 0.359 nan 8.270 nan 0.000 0.462 81 T N -2.048 112.587 114.554 0.135 0.000 2.916 81 T HA 0.831 5.182 4.350 0.000 0.000 0.292 81 T C -0.281 174.552 174.700 0.223 0.000 1.064 81 T CA -0.764 61.443 62.100 0.179 0.000 1.011 81 T CB 2.022 71.002 68.868 0.187 0.000 1.152 81 T HN 0.642 nan 8.240 nan 0.000 0.510 82 G N 0.476 109.439 108.800 0.272 0.000 2.659 82 G HA2 0.763 4.723 3.960 0.000 0.000 0.296 82 G HA3 0.763 4.723 3.960 0.000 0.000 0.296 82 G C -1.498 173.656 174.900 0.423 0.000 1.369 82 G CA -1.092 44.197 45.100 0.315 0.000 0.937 82 G HN 1.146 nan 8.290 nan 0.000 0.485 83 F N -0.623 119.462 119.950 0.225 0.000 2.779 83 F HA 0.922 5.449 4.527 0.000 0.000 0.316 83 F C -0.577 175.348 175.800 0.209 0.000 1.164 83 F CA -0.983 57.140 58.000 0.206 0.000 0.924 83 F CB 1.407 40.517 39.000 0.183 0.000 1.348 83 F HN 1.147 nan 8.300 nan 0.000 0.467 84 A N 0.764 123.575 122.820 -0.015 0.000 2.610 84 A HA 0.810 5.130 4.320 0.000 0.000 0.291 84 A C -1.602 175.944 177.584 -0.063 0.000 1.086 84 A CA -0.241 51.618 52.037 -0.297 0.000 0.677 84 A CB 1.279 19.997 19.000 -0.469 0.000 1.278 84 A HN 2.181 nan 8.150 nan 0.000 0.414 85 V N -1.987 117.767 119.914 -0.268 0.000 3.040 85 V HA 1.018 5.138 4.120 0.000 0.000 0.312 85 V C -0.258 175.645 176.094 -0.317 0.000 1.115 85 V CA 0.160 62.354 62.300 -0.176 0.000 0.998 85 V CB 1.302 33.025 31.823 -0.167 0.000 1.042 85 V HN 1.944 nan 8.190 nan 0.000 0.433 86 S N 0.785 116.401 115.700 -0.139 0.000 2.755 86 S HA 0.655 5.125 4.470 0.000 0.000 0.286 86 S C -0.776 173.881 174.600 0.096 0.000 1.207 86 S CA -0.024 58.171 58.200 -0.009 0.000 0.892 86 S CB 1.816 65.068 63.200 0.087 0.000 1.240 86 S HN 1.118 nan 8.310 nan 0.000 0.525 87 T N 1.766 116.462 114.554 0.237 0.000 2.770 87 T HA 0.752 5.102 4.350 0.000 0.000 0.297 87 T C 0.393 175.129 174.700 0.059 0.000 0.997 87 T CA 0.310 62.501 62.100 0.152 0.000 0.949 87 T CB 0.959 69.940 68.868 0.189 0.000 0.941 87 T HN 1.040 nan 8.240 nan 0.000 0.457 88 A N 2.402 125.253 122.820 0.053 0.000 2.031 88 A HA 0.594 4.914 4.320 0.000 0.000 0.159 88 A C 1.254 178.845 177.584 0.012 0.000 2.021 88 A CA 0.638 52.691 52.037 0.026 0.000 1.557 88 A CB -0.761 18.268 19.000 0.048 0.000 1.617 88 A HN 1.547 nan 8.150 nan 0.000 0.297 89 G N 0.469 109.300 108.800 0.051 0.000 2.596 89 G HA2 -0.418 3.542 3.960 0.000 0.000 0.295 89 G HA3 -0.418 3.542 3.960 0.000 0.000 0.295 89 G C 0.841 175.671 174.900 -0.118 0.000 1.240 89 G CA 1.486 46.586 45.100 -0.000 0.000 0.985 89 G HN 1.006 nan 8.290 nan 0.000 0.555 90 E N -0.319 119.534 120.200 -0.578 0.000 2.070 90 E HA -0.139 4.211 4.350 0.000 0.000 0.197 90 E C 2.839 179.451 176.600 0.019 0.000 1.004 90 E CA 1.917 58.031 56.400 -0.478 0.000 0.805 90 E CB -0.196 29.062 29.700 -0.737 0.000 0.744 90 E HN 0.560 nan 8.360 nan 0.000 0.451 91 M N -0.365 119.219 119.600 -0.027 0.000 2.159 91 M HA -0.083 4.397 4.480 0.000 0.000 0.263 91 M C 2.326 178.691 176.300 0.108 0.000 1.063 91 M CA 1.422 56.745 55.300 0.039 0.000 1.110 91 M CB -0.220 32.354 32.600 -0.043 0.000 1.374 91 M HN 0.271 nan 8.290 nan 0.000 0.411 92 G N -0.483 108.370 108.800 0.088 0.000 2.422 92 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 92 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 92 G C 1.472 176.462 174.900 0.151 0.000 1.146 92 G CA 0.934 46.102 45.100 0.114 0.000 0.769 92 G HN 0.470 nan 8.290 nan 0.000 0.547 93 C N -0.277 119.146 119.300 0.205 0.000 2.425 93 C HA 0.035 4.495 4.460 0.000 0.000 0.277 93 C C 2.391 177.479 174.990 0.163 0.000 1.280 93 C CA 0.595 59.764 59.018 0.250 0.000 1.744 93 C CB -1.227 26.758 27.740 0.409 0.000 1.989 93 C HN 0.489 nan 8.230 nan 0.000 0.491 94 F N 1.786 121.674 119.950 -0.104 0.000 2.069 94 F HA -0.143 4.384 4.527 0.000 0.000 0.298 94 F C 2.204 177.846 175.800 -0.263 0.000 1.113 94 F CA 1.735 59.377 58.000 -0.597 0.000 1.214 94 F CB -0.274 38.388 39.000 -0.563 0.000 0.978 94 F HN 0.043 nan 8.300 nan 0.000 0.474 95 I N 0.090 120.797 120.570 0.229 0.000 2.163 95 I HA -0.260 3.910 4.170 0.000 0.000 0.243 95 I C 2.465 178.617 176.117 0.058 0.000 1.085 95 I CA 1.249 62.682 61.300 0.223 0.000 1.347 95 I CB -1.618 36.527 38.000 0.241 0.000 1.044 95 I HN 0.092 nan 8.210 nan 0.000 0.408 96 V N 0.837 120.760 119.914 0.015 0.000 2.270 96 V HA -0.194 3.926 4.120 0.000 0.000 0.245 96 V C 2.471 178.472 176.094 -0.154 0.000 1.043 96 V CA 1.600 63.880 62.300 -0.033 0.000 1.014 96 V CB -0.582 31.247 31.823 0.009 0.000 0.645 96 V HN 0.394 nan 8.190 nan 0.000 0.447 97 E N -0.053 120.034 120.200 -0.188 0.000 2.216 97 E HA -0.104 4.246 4.350 0.000 0.000 0.192 97 E C 1.779 178.130 176.600 -0.414 0.000 0.988 97 E CA 0.651 56.881 56.400 -0.284 0.000 0.834 97 E CB -0.026 29.637 29.700 -0.060 0.000 0.772 97 E HN 0.456 nan 8.360 nan 0.000 0.479 98 K N -0.761 119.350 120.400 -0.482 0.000 2.358 98 K HA 0.129 4.449 4.320 0.000 0.000 0.200 98 K C 1.110 177.544 176.600 -0.276 0.000 1.030 98 K CA 0.241 56.209 56.287 -0.531 0.000 1.097 98 K CB 0.846 32.681 32.500 -1.110 0.000 0.862 98 K HN 0.324 nan 8.250 nan 0.000 0.534 99 H N -0.829 118.079 119.070 -0.269 0.000 1.985 99 H HA 0.225 4.781 4.556 0.000 0.000 0.159 99 H C 1.565 176.829 175.328 -0.107 0.000 1.010 99 H CA -0.062 55.921 56.048 -0.110 0.000 1.075 99 H CB 0.391 30.202 29.762 0.082 0.000 0.963 99 H HN -0.148 nan 8.280 nan 0.000 0.330 100 L N 2.555 123.754 121.223 -0.040 0.000 2.191 100 L HA -0.180 4.160 4.340 0.000 0.000 0.212 100 L C 2.217 179.036 176.870 -0.084 0.000 1.103 100 L CA 1.180 56.009 54.840 -0.019 0.000 0.769 100 L CB -0.636 41.429 42.059 0.010 0.000 0.908 100 L HN 0.536 nan 8.230 nan 0.000 0.438 101 N N 2.226 120.807 118.700 -0.198 0.000 2.192 101 N HA -0.281 4.459 4.740 0.000 0.000 0.188 101 N C 1.789 177.161 175.510 -0.229 0.000 1.013 101 N CA 1.807 54.716 53.050 -0.235 0.000 0.863 101 N CB -0.563 37.610 38.487 -0.523 0.000 0.990 101 N HN 0.554 nan 8.380 nan 0.000 0.430 102 R N -0.377 119.891 120.500 -0.385 0.000 2.193 102 R HA -0.032 4.309 4.340 0.000 0.000 0.229 102 R C 0.942 176.965 176.300 -0.461 0.000 1.110 102 R CA 1.117 56.940 56.100 -0.462 0.000 0.988 102 R CB -0.567 29.366 30.300 -0.612 0.000 0.871 102 R HN 0.176 nan 8.270 nan 0.000 0.458 103 F N 0.489 120.414 119.950 -0.041 0.000 2.698 103 F HA 0.313 4.840 4.527 0.000 0.000 0.295 103 F C 1.849 177.625 175.800 -0.040 0.000 1.124 103 F CA -0.211 57.764 58.000 -0.041 0.000 1.426 103 F CB 0.027 38.990 39.000 -0.061 0.000 1.120 103 F HN -0.110 nan 8.300 nan 0.000 0.583 104 I N -0.437 120.185 120.570 0.087 0.000 2.364 104 I HA -0.035 4.136 4.170 0.000 0.000 0.241 104 I C 0.594 176.726 176.117 0.025 0.000 1.082 104 I CA 0.377 61.709 61.300 0.054 0.000 1.401 104 I CB -0.320 37.708 38.000 0.047 0.000 1.126 104 I HN -0.121 nan 8.210 nan 0.000 0.429 105 E N 1.285 121.494 120.200 0.014 0.000 2.376 105 E HA 0.230 4.581 4.350 0.000 0.000 0.266 105 E C 0.818 177.414 176.600 -0.007 0.000 1.009 105 E CA 0.720 57.126 56.400 0.011 0.000 0.902 105 E CB 0.481 30.204 29.700 0.037 0.000 0.972 105 E HN 0.503 nan 8.360 nan 0.000 0.439 106 G N 2.598 111.386 108.800 -0.019 0.000 2.234 106 G HA2 -0.223 3.737 3.960 0.000 0.000 0.235 106 G HA3 -0.223 3.737 3.960 0.000 0.000 0.235 106 G C 0.292 175.182 174.900 -0.017 0.000 0.997 106 G CA -0.264 44.824 45.100 -0.020 0.000 0.623 106 G HN 0.344 nan 8.290 nan 0.000 0.514 107 K N 0.295 120.686 120.400 -0.014 0.000 2.138 107 K HA 0.497 4.817 4.320 0.000 0.000 0.251 107 K C 0.784 177.361 176.600 -0.038 0.000 1.015 107 K CA -0.169 56.103 56.287 -0.024 0.000 0.917 107 K CB 1.077 33.562 32.500 -0.025 0.000 1.021 107 K HN 0.387 nan 8.250 nan 0.000 0.485 108 C N 1.165 120.431 119.300 -0.056 0.000 2.604 108 C HA 0.095 4.555 4.460 0.000 0.000 0.396 108 C C 2.316 177.246 174.990 -0.100 0.000 1.282 108 C CA -0.538 58.442 59.018 -0.062 0.000 2.292 108 C CB -0.227 27.470 27.740 -0.071 0.000 2.633 108 C HN 0.611 nan 8.230 nan 0.000 0.620 109 V N 3.088 122.960 119.914 -0.069 0.000 2.867 109 V HA -0.038 4.082 4.120 0.000 0.000 0.260 109 V C 1.828 177.713 176.094 -0.347 0.000 1.099 109 V CA 2.246 64.495 62.300 -0.085 0.000 1.122 109 V CB -1.340 30.529 31.823 0.077 0.000 0.708 109 V HN 1.016 nan 8.190 nan 0.000 0.490 110 S N -0.855 114.578 115.700 -0.444 0.000 2.548 110 S HA 0.047 4.517 4.470 0.000 0.000 0.215 110 S C 0.864 175.109 174.600 -0.592 0.000 0.976 110 S CA 0.287 57.961 58.200 -0.877 0.000 0.908 110 S CB -0.400 62.450 63.200 -0.584 0.000 0.781 110 S HN 0.555 nan 8.310 nan 0.000 0.519 111 D N 1.951 122.134 120.400 -0.361 0.000 2.841 111 D HA 0.280 4.920 4.640 0.000 0.000 0.244 111 D C 1.142 177.285 176.300 -0.262 0.000 1.228 111 D CA -0.023 53.828 54.000 -0.247 0.000 0.872 111 D CB -0.247 40.468 40.800 -0.141 0.000 1.082 111 D HN 0.481 nan 8.370 nan 0.000 0.457 112 I N 0.104 120.423 120.570 -0.419 0.000 2.142 112 I HA -0.281 3.889 4.170 0.000 0.000 0.240 112 I C 2.261 178.259 176.117 -0.198 0.000 1.078 112 I CA 1.066 62.116 61.300 -0.416 0.000 1.343 112 I CB -0.073 37.406 38.000 -0.868 0.000 1.046 112 I HN -0.042 nan 8.210 nan 0.000 0.405 113 K N 0.360 120.666 120.400 -0.157 0.000 2.147 113 K HA -0.191 4.129 4.320 0.000 0.000 0.205 113 K C 2.077 178.687 176.600 0.017 0.000 1.049 113 K CA 1.171 57.450 56.287 -0.013 0.000 0.936 113 K CB -0.259 32.240 32.500 -0.002 0.000 0.722 113 K HN 0.146 nan 8.250 nan 0.000 0.446 114 L N 1.536 122.735 121.223 -0.040 0.000 2.027 114 L HA -0.123 4.217 4.340 0.000 0.000 0.206 114 L C 1.887 178.737 176.870 -0.034 0.000 1.074 114 L CA 1.558 56.377 54.840 -0.035 0.000 0.745 114 L CB -0.285 41.745 42.059 -0.048 0.000 0.898 114 L HN 0.111 nan 8.230 nan 0.000 0.433 115 I N -0.959 119.593 120.570 -0.029 0.000 2.226 115 I HA -0.336 3.835 4.170 0.000 0.000 0.245 115 I C 2.522 178.623 176.117 -0.027 0.000 1.100 115 I CA 1.529 62.820 61.300 -0.014 0.000 1.374 115 I CB -0.514 37.487 38.000 0.002 0.000 1.057 115 I HN 0.447 nan 8.210 nan 0.000 0.413 116 H N 0.872 119.898 119.070 -0.074 0.000 2.319 116 H HA -0.258 4.298 4.556 0.000 0.000 0.299 116 H C 1.881 177.156 175.328 -0.088 0.000 1.092 116 H CA 2.375 58.391 56.048 -0.053 0.000 1.302 116 H CB -0.183 29.579 29.762 0.000 0.000 1.373 116 H HN 0.299 nan 8.280 nan 0.000 0.497 117 D N -0.676 119.687 120.400 -0.061 0.000 2.144 117 D HA -0.143 4.498 4.640 0.000 0.000 0.199 117 D C 2.066 178.220 176.300 -0.243 0.000 0.984 117 D CA 1.257 55.177 54.000 -0.133 0.000 0.834 117 D CB 0.010 40.779 40.800 -0.053 0.000 0.955 117 D HN 0.550 nan 8.370 nan 0.000 0.465 118 Q N -0.728 118.896 119.800 -0.294 0.000 2.119 118 Q HA -0.096 4.245 4.340 0.000 0.000 0.201 118 Q C 2.318 177.849 176.000 -0.782 0.000 0.972 118 Q CA 0.887 56.364 55.803 -0.544 0.000 0.847 118 Q CB -0.077 28.313 28.738 -0.579 0.000 0.903 118 Q HN 0.446 nan 8.270 nan 0.000 0.433 119 M N 0.273 119.538 119.600 -0.560 0.000 2.117 119 M HA -0.164 4.316 4.480 0.000 0.000 0.262 119 M C 2.151 178.214 176.300 -0.396 0.000 1.065 119 M CA 1.379 56.402 55.300 -0.461 0.000 1.114 119 M CB -0.277 32.163 32.600 -0.267 0.000 1.361 119 M HN 0.225 nan 8.290 nan 0.000 0.408 120 L N -0.553 120.442 121.223 -0.380 0.000 2.017 120 L HA -0.115 4.225 4.340 0.000 0.000 0.208 120 L C 2.719 179.454 176.870 -0.225 0.000 1.073 120 L CA 1.415 56.077 54.840 -0.297 0.000 0.745 120 L CB -1.249 40.637 42.059 -0.288 0.000 0.894 120 L HN 0.395 nan 8.230 nan 0.000 0.432 121 G N -0.582 108.083 108.800 -0.226 0.000 2.422 121 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 121 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 121 G C 1.698 176.546 174.900 -0.087 0.000 1.146 121 G CA 0.737 45.751 45.100 -0.144 0.000 0.769 121 G HN 0.464 nan 8.290 nan 0.000 0.547 122 A N 0.380 123.099 122.820 -0.169 0.000 2.066 122 A HA 0.131 4.451 4.320 0.000 0.000 0.218 122 A C 2.393 180.118 177.584 0.236 0.000 1.157 122 A CA 2.204 54.279 52.037 0.062 0.000 0.670 122 A CB -0.420 18.565 19.000 -0.026 0.000 0.804 122 A HN 0.512 nan 8.150 nan 0.000 0.453 123 T N -4.231 110.274 114.554 -0.080 0.000 3.054 123 T HA 0.200 4.550 4.350 0.000 0.000 0.255 123 T C 1.550 175.966 174.700 -0.473 0.000 1.035 123 T CA 0.569 62.419 62.100 -0.416 0.000 0.941 123 T CB -0.255 68.227 68.868 -0.643 0.000 1.026 123 T HN 0.278 nan 8.240 nan 0.000 0.533 124 M N 1.593 121.098 119.600 -0.159 0.000 2.144 124 M HA -0.140 4.340 4.480 0.000 0.000 0.260 124 M C 1.953 178.234 176.300 -0.031 0.000 1.067 124 M CA 1.921 57.165 55.300 -0.092 0.000 1.095 124 M CB -0.325 32.271 32.600 -0.007 0.000 1.365 124 M HN 0.627 nan 8.290 nan 0.000 0.406 125 Y N -0.653 119.654 120.300 0.011 0.000 2.571 125 Y HA -0.145 4.405 4.550 0.000 0.000 0.294 125 Y C 1.140 177.138 175.900 0.163 0.000 1.141 125 Y CA 0.937 59.090 58.100 0.087 0.000 1.308 125 Y CB -0.992 37.544 38.460 0.128 0.000 1.002 125 Y HN 0.511 nan 8.280 nan 0.000 0.551 126 Y N -1.622 118.404 120.300 -0.457 0.000 2.729 126 Y HA 0.375 4.926 4.550 0.000 0.000 0.266 126 Y C 1.588 177.365 175.900 -0.205 0.000 1.064 126 Y CA -0.264 57.632 58.100 -0.341 0.000 1.251 126 Y CB -0.564 37.587 38.460 -0.516 0.000 1.379 126 Y HN 0.068 nan 8.280 nan 0.000 0.569 127 S N 0.087 115.524 115.700 -0.437 0.000 2.470 127 S HA 0.223 4.693 4.470 0.000 0.000 0.225 127 S C 1.924 176.445 174.600 -0.132 0.000 1.006 127 S CA 0.680 58.689 58.200 -0.319 0.000 0.934 127 S CB -0.752 62.242 63.200 -0.344 0.000 0.778 127 S HN 1.262 nan 8.310 nan 0.000 0.517 128 G N 1.793 110.540 108.800 -0.088 0.000 2.187 128 G HA2 -0.337 3.623 3.960 0.000 0.000 0.261 128 G HA3 -0.337 3.623 3.960 0.000 0.000 0.261 128 G C 0.603 175.482 174.900 -0.035 0.000 1.000 128 G CA 0.972 46.045 45.100 -0.046 0.000 0.718 128 G HN 1.957 nan 8.290 nan 0.000 0.519 129 S N -4.324 111.351 115.700 -0.041 0.000 3.358 129 S HA 0.188 4.658 4.470 0.000 0.000 0.309 129 S C 1.709 176.322 174.600 0.022 0.000 1.247 129 S CA 1.810 60.008 58.200 -0.004 0.000 0.961 129 S CB -1.566 61.648 63.200 0.023 0.000 1.074 129 S HN 2.870 nan 8.310 nan 0.000 0.625 130 G N -1.439 107.361 108.800 -0.001 0.000 2.349 130 G HA2 0.717 4.678 3.960 0.000 0.000 0.294 130 G HA3 0.717 4.678 3.960 0.000 0.000 0.294 130 G C 0.331 175.221 174.900 -0.016 0.000 1.380 130 G CA 0.849 45.962 45.100 0.022 0.000 0.811 130 G HN 2.266 nan 8.290 nan 0.000 0.519 131 G N -1.008 107.782 108.800 -0.018 0.000 2.598 131 G HA2 0.103 4.064 3.960 0.000 0.000 0.244 131 G HA3 0.103 4.064 3.960 0.000 0.000 0.244 131 G C 1.204 176.059 174.900 -0.076 0.000 1.302 131 G CA 0.560 45.611 45.100 -0.081 0.000 0.903 131 G HN 2.160 nan 8.290 nan 0.000 0.575 132 L N 0.236 121.407 121.223 -0.086 0.000 2.040 132 L HA -0.213 4.127 4.340 0.000 0.000 0.228 132 L C 3.135 179.998 176.870 -0.012 0.000 1.092 132 L CA 3.594 58.401 54.840 -0.054 0.000 0.805 132 L CB -1.032 41.002 42.059 -0.041 0.000 0.905 132 L HN 0.979 nan 8.230 nan 0.000 0.443 133 V N -1.045 118.863 119.914 -0.010 0.000 2.343 133 V HA -0.311 3.809 4.120 0.000 0.000 0.247 133 V C 2.466 178.545 176.094 -0.026 0.000 1.051 133 V CA 2.048 64.338 62.300 -0.017 0.000 1.036 133 V CB -0.666 31.096 31.823 -0.101 0.000 0.654 133 V HN 0.592 nan 8.190 nan 0.000 0.451 134 M N 0.882 120.474 119.600 -0.013 0.000 2.229 134 M HA -0.056 4.424 4.480 0.000 0.000 0.264 134 M C 1.777 178.133 176.300 0.093 0.000 1.063 134 M CA 1.486 56.806 55.300 0.033 0.000 1.114 134 M CB -0.895 31.746 32.600 0.068 0.000 1.387 134 M HN 0.318 nan 8.290 nan 0.000 0.420 135 N N -0.720 118.034 118.700 0.090 0.000 2.166 135 N HA -0.109 4.631 4.740 0.000 0.000 0.186 135 N C 1.554 177.136 175.510 0.120 0.000 1.019 135 N CA 1.984 55.126 53.050 0.153 0.000 0.856 135 N CB -0.836 37.690 38.487 0.065 0.000 0.993 135 N HN 0.402 nan 8.380 nan 0.000 0.426 136 T N 1.438 116.038 114.554 0.076 0.000 2.737 136 T HA 0.060 4.410 4.350 0.000 0.000 0.265 136 T C 2.084 176.822 174.700 0.064 0.000 1.038 136 T CA 0.589 62.732 62.100 0.071 0.000 1.144 136 T CB -0.179 68.731 68.868 0.069 0.000 0.866 136 T HN 0.160 nan 8.240 nan 0.000 0.434 137 I N 1.278 121.875 120.570 0.045 0.000 2.208 137 I HA -0.191 3.979 4.170 0.000 0.000 0.245 137 I C 2.681 178.861 176.117 0.104 0.000 1.097 137 I CA 0.999 62.322 61.300 0.038 0.000 1.363 137 I CB -0.388 37.599 38.000 -0.022 0.000 1.051 137 I HN 0.192 nan 8.210 nan 0.000 0.413 138 S N -0.165 115.609 115.700 0.124 0.000 2.370 138 S HA -0.250 4.221 4.470 0.000 0.000 0.226 138 S C 2.170 176.808 174.600 0.064 0.000 1.033 138 S CA 1.492 59.773 58.200 0.134 0.000 1.011 138 S CB -0.679 62.611 63.200 0.150 0.000 0.852 138 S HN 0.582 nan 8.310 nan 0.000 0.457 139 C N 1.416 120.740 119.300 0.040 0.000 2.425 139 C HA -0.026 4.435 4.460 0.000 0.000 0.277 139 C C 2.624 177.628 174.990 0.023 0.000 1.280 139 C CA 0.732 59.737 59.018 -0.021 0.000 1.744 139 C CB -1.310 26.440 27.740 0.017 0.000 1.989 139 C HN 0.411 nan 8.230 nan 0.000 0.491 140 V N 0.652 120.609 119.914 0.071 0.000 2.307 140 V HA -0.192 3.929 4.120 0.000 0.000 0.245 140 V C 2.176 178.341 176.094 0.118 0.000 1.045 140 V CA 2.596 64.952 62.300 0.092 0.000 1.024 140 V CB -0.865 31.008 31.823 0.083 0.000 0.651 140 V HN 0.592 nan 8.190 nan 0.000 0.449 141 D N -0.010 120.484 120.400 0.156 0.000 2.123 141 D HA -0.192 4.448 4.640 0.000 0.000 0.196 141 D C 2.037 178.524 176.300 0.312 0.000 0.992 141 D CA 1.537 55.673 54.000 0.226 0.000 0.833 141 D CB -0.152 40.817 40.800 0.283 0.000 0.954 141 D HN 0.383 nan 8.370 nan 0.000 0.455 142 L N -0.087 121.260 121.223 0.207 0.000 2.093 142 L HA -0.078 4.262 4.340 0.000 0.000 0.208 142 L C 2.613 179.663 176.870 0.299 0.000 1.085 142 L CA 1.021 55.989 54.840 0.214 0.000 0.755 142 L CB -0.534 41.339 42.059 -0.310 0.000 0.904 142 L HN 0.097 nan 8.230 nan 0.000 0.435 143 A N 0.145 123.057 122.820 0.154 0.000 1.933 143 A HA -0.154 4.166 4.320 0.000 0.000 0.218 143 A C 2.255 179.969 177.584 0.218 0.000 1.175 143 A CA 1.363 53.511 52.037 0.185 0.000 0.628 143 A CB -0.609 18.494 19.000 0.171 0.000 0.814 143 A HN 0.355 nan 8.150 nan 0.000 0.444 144 L N -2.821 118.504 121.223 0.170 0.000 2.056 144 L HA -0.192 4.148 4.340 0.000 0.000 0.207 144 L C 2.585 179.505 176.870 0.083 0.000 1.078 144 L CA 1.263 56.142 54.840 0.066 0.000 0.749 144 L CB -0.501 41.519 42.059 -0.066 0.000 0.901 144 L HN 0.599 nan 8.230 nan 0.000 0.433 145 W N 0.578 121.991 121.300 0.188 0.000 2.363 145 W HA -0.215 4.445 4.660 0.000 0.000 0.296 145 W C 2.376 178.940 176.519 0.074 0.000 1.212 145 W CA 1.273 58.720 57.345 0.170 0.000 1.260 145 W CB -0.209 29.371 29.460 0.201 0.000 1.131 145 W HN 0.220 nan 8.180 nan 0.000 0.530 146 D N 0.060 120.699 120.400 0.399 0.000 2.097 146 D HA -0.206 4.434 4.640 0.000 0.000 0.195 146 D C 2.040 178.441 176.300 0.169 0.000 0.989 146 D CA 1.390 55.531 54.000 0.235 0.000 0.827 146 D CB -0.356 40.660 40.800 0.360 0.000 0.966 146 D HN -0.011 nan 8.370 nan 0.000 0.456 147 L N -0.336 121.009 121.223 0.203 0.000 2.017 147 L HA -0.059 4.281 4.340 0.000 0.000 0.208 147 L C 2.040 179.017 176.870 0.178 0.000 1.073 147 L CA 1.599 56.544 54.840 0.175 0.000 0.745 147 L CB -1.090 41.068 42.059 0.165 0.000 0.894 147 L HN 0.091 nan 8.230 nan 0.000 0.432 148 F N 0.716 120.665 119.950 -0.001 0.000 2.095 148 F HA -0.069 4.458 4.527 0.000 0.000 0.298 148 F C 2.230 178.027 175.800 -0.006 0.000 1.104 148 F CA 1.586 59.566 58.000 -0.035 0.000 1.232 148 F CB -1.151 37.776 39.000 -0.121 0.000 0.987 148 F HN 0.154 nan 8.300 nan 0.000 0.475 149 G N -0.075 108.694 108.800 -0.052 0.000 2.422 149 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 149 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 149 G C 1.788 176.602 174.900 -0.143 0.000 1.146 149 G CA 0.760 45.745 45.100 -0.193 0.000 0.769 149 G HN 0.368 nan 8.290 nan 0.000 0.547 150 K N -0.114 120.259 120.400 -0.045 0.000 2.155 150 K HA 0.074 4.394 4.320 0.000 0.000 0.203 150 K C 2.510 179.099 176.600 -0.017 0.000 1.052 150 K CA 0.609 56.891 56.287 -0.008 0.000 0.948 150 K CB -0.077 32.458 32.500 0.057 0.000 0.728 150 K HN 0.212 nan 8.250 nan 0.000 0.448 151 V N 0.850 120.754 119.914 -0.017 0.000 2.323 151 V HA -0.184 3.936 4.120 0.000 0.000 0.244 151 V C 2.157 178.208 176.094 -0.073 0.000 1.041 151 V CA 1.378 63.672 62.300 -0.009 0.000 1.025 151 V CB -0.103 31.752 31.823 0.053 0.000 0.656 151 V HN 0.056 nan 8.190 nan 0.000 0.451 152 V N 0.158 119.958 119.914 -0.189 0.000 2.548 152 V HA 0.120 4.240 4.120 0.000 0.000 0.249 152 V C 1.766 177.770 176.094 -0.151 0.000 1.055 152 V CA 1.596 63.759 62.300 -0.228 0.000 1.065 152 V CB -0.711 30.840 31.823 -0.453 0.000 0.681 152 V HN 0.800 nan 8.190 nan 0.000 0.462 153 G N 0.018 108.739 108.800 -0.132 0.000 2.140 153 G HA2 -0.190 3.770 3.960 0.000 0.000 0.211 153 G HA3 -0.190 3.770 3.960 0.000 0.000 0.211 153 G C -0.312 174.527 174.900 -0.102 0.000 1.013 153 G CA 0.105 45.153 45.100 -0.088 0.000 0.705 153 G HN 0.398 nan 8.290 nan 0.000 0.508 154 L N -0.574 120.562 121.223 -0.144 0.000 2.371 154 L HA 0.565 4.905 4.340 0.000 0.000 0.262 154 L C -2.384 174.388 176.870 -0.163 0.000 1.006 154 L CA -2.635 52.112 54.840 -0.156 0.000 0.818 154 L CB 2.676 44.622 42.059 -0.188 0.000 1.354 154 L HN -0.140 nan 8.230 nan 0.000 0.415 155 P HA 0.078 nan 4.420 nan 0.000 0.275 155 P C 0.763 177.964 177.300 -0.165 0.000 1.228 155 P CA -0.369 62.679 63.100 -0.086 0.000 0.786 155 P CB 0.968 32.686 31.700 0.030 0.000 0.927 156 V N 2.291 122.057 119.914 -0.246 0.000 2.392 156 V HA -0.278 3.842 4.120 0.000 0.000 0.249 156 V C 2.059 178.132 176.094 -0.034 0.000 1.059 156 V CA 2.154 64.296 62.300 -0.262 0.000 1.051 156 V CB -1.650 29.746 31.823 -0.712 0.000 0.658 156 V HN 0.660 nan 8.190 nan 0.000 0.455 157 Y N 1.053 121.453 120.300 0.167 0.000 2.333 157 Y HA -0.155 4.395 4.550 0.000 0.000 0.290 157 Y C 2.172 178.058 175.900 -0.024 0.000 1.144 157 Y CA 1.470 59.582 58.100 0.019 0.000 1.228 157 Y CB -0.581 37.846 38.460 -0.056 0.000 0.985 157 Y HN 0.140 nan 8.280 nan 0.000 0.542 158 K N 0.572 120.622 120.400 -0.582 0.000 2.137 158 K HA 0.059 4.379 4.320 0.000 0.000 0.202 158 K C 1.996 178.487 176.600 -0.183 0.000 1.052 158 K CA 1.102 57.116 56.287 -0.456 0.000 0.961 158 K CB -0.143 32.031 32.500 -0.542 0.000 0.741 158 K HN 0.366 nan 8.250 nan 0.000 0.452 159 L N 1.048 122.188 121.223 -0.138 0.000 2.131 159 L HA -0.157 4.183 4.340 0.000 0.000 0.210 159 L C 2.054 178.942 176.870 0.029 0.000 1.092 159 L CA 1.019 55.844 54.840 -0.025 0.000 0.759 159 L CB -0.340 41.749 42.059 0.050 0.000 0.903 159 L HN 0.175 nan 8.230 nan 0.000 0.435 160 L N -0.647 120.565 121.223 -0.018 0.000 2.552 160 L HA 0.042 4.382 4.340 0.000 0.000 0.227 160 L C 1.347 178.235 176.870 0.031 0.000 1.146 160 L CA 0.762 55.598 54.840 -0.006 0.000 0.858 160 L CB -0.307 41.714 42.059 -0.062 0.000 0.969 160 L HN 0.521 nan 8.230 nan 0.000 0.451 161 G N -1.006 107.806 108.800 0.020 0.000 2.173 161 G HA2 0.069 4.029 3.960 0.000 0.000 0.142 161 G HA3 0.069 4.029 3.960 0.000 0.000 0.142 161 G C 0.497 175.420 174.900 0.040 0.000 1.019 161 G CA -0.331 44.789 45.100 0.032 0.000 0.699 161 G HN 0.698 nan 8.290 nan 0.000 0.495 162 G N -0.758 108.071 108.800 0.047 0.000 2.758 162 G HA2 0.434 4.395 3.960 0.000 0.000 0.686 162 G HA3 0.434 4.395 3.960 0.000 0.000 0.686 162 G C 0.380 175.386 174.900 0.176 0.000 1.389 162 G CA 0.745 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 -0.611 122.349 122.820 0.233 0.000 2.407 163 A HA 0.707 5.027 4.320 0.000 0.000 0.248 163 A C 1.609 179.191 177.584 -0.002 0.000 1.082 163 A CA 0.679 52.730 52.037 0.024 0.000 0.785 163 A CB 0.944 19.858 19.000 -0.144 0.000 1.020 163 A HN 2.349 nan 8.150 nan 0.000 0.489 164 V N -0.633 119.259 119.914 -0.037 0.000 3.427 164 V HA 0.401 4.521 4.120 0.000 0.000 0.305 164 V C 0.297 176.365 176.094 -0.044 0.000 1.412 164 V CA 0.279 62.567 62.300 -0.019 0.000 1.086 164 V CB -1.582 30.245 31.823 0.006 0.000 0.964 164 V HN 0.952 nan 8.190 nan 0.000 0.439 165 R N -1.831 118.616 120.500 -0.088 0.000 2.643 165 R HA 0.511 4.851 4.340 0.000 0.000 0.269 165 R C -0.914 175.281 176.300 -0.176 0.000 1.037 165 R CA -0.601 55.436 56.100 -0.106 0.000 0.894 165 R CB 1.098 31.337 30.300 -0.102 0.000 1.238 165 R HN -0.059 nan 8.270 nan 0.000 0.459 166 D N 0.847 121.142 120.400 -0.176 0.000 2.317 166 D HA -0.052 4.588 4.640 0.000 0.000 0.211 166 D C -0.183 175.835 176.300 -0.471 0.000 0.966 166 D CA 1.313 55.133 54.000 -0.301 0.000 0.876 166 D CB 0.447 41.142 40.800 -0.176 0.000 0.927 166 D HN 0.636 nan 8.370 nan 0.000 0.519 167 E N -0.544 119.483 120.200 -0.288 0.000 2.412 167 E HA 0.452 4.803 4.350 0.000 0.000 0.279 167 E C -1.086 175.393 176.600 -0.201 0.000 0.984 167 E CA -0.773 55.479 56.400 -0.248 0.000 0.788 167 E CB 1.407 31.038 29.700 -0.115 0.000 1.277 167 E HN -0.173 nan 8.360 nan 0.000 0.455 168 I N 2.194 122.637 120.570 -0.213 0.000 2.331 168 I HA 0.149 4.320 4.170 0.000 0.000 0.292 168 I C -0.044 175.899 176.117 -0.289 0.000 0.998 168 I CA -0.666 60.447 61.300 -0.312 0.000 1.267 168 I CB 1.467 39.185 38.000 -0.469 0.000 1.386 168 I HN 0.503 nan 8.210 nan 0.000 0.476 169 Q N 5.978 125.624 119.800 -0.256 0.000 2.256 169 Q HA 0.593 4.933 4.340 0.000 0.000 0.257 169 Q C -1.633 174.267 176.000 -0.165 0.000 0.936 169 Q CA -0.536 55.203 55.803 -0.107 0.000 0.903 169 Q CB 1.818 30.537 28.738 -0.032 0.000 1.263 169 Q HN 0.401 nan 8.270 nan 0.000 0.440 170 F N 1.636 121.659 119.950 0.121 0.000 2.538 170 F HA 0.482 5.009 4.527 0.000 0.000 0.325 170 F C -0.530 175.505 175.800 0.391 0.000 1.066 170 F CA -1.061 57.104 58.000 0.276 0.000 0.946 170 F CB 1.418 40.627 39.000 0.349 0.000 1.199 170 F HN 0.616 nan 8.300 nan 0.000 0.473 171 Y N 0.546 121.132 120.300 0.476 0.000 2.509 171 Y HA 0.892 5.443 4.550 0.000 0.000 0.341 171 Y C -0.987 174.966 175.900 0.087 0.000 1.038 171 Y CA -1.906 56.310 58.100 0.194 0.000 1.089 171 Y CB 0.962 39.477 38.460 0.092 0.000 1.241 171 Y HN 0.684 nan 8.280 nan 0.000 0.468 172 A N 1.916 124.650 122.820 -0.143 0.000 2.330 172 A HA 0.694 5.014 4.320 0.000 0.000 0.327 172 A C -0.725 176.776 177.584 -0.139 0.000 1.155 172 A CA -0.774 50.985 52.037 -0.463 0.000 0.803 172 A CB 0.664 19.041 19.000 -1.039 0.000 1.208 172 A HN 0.807 nan 8.150 nan 0.000 0.477 173 T N 1.348 115.802 114.554 -0.167 0.000 2.771 173 T HA 0.728 5.078 4.350 0.000 0.000 0.281 173 T C 0.346 174.811 174.700 -0.392 0.000 0.982 173 T CA 0.430 62.479 62.100 -0.086 0.000 0.978 173 T CB 1.237 70.149 68.868 0.073 0.000 0.930 173 T HN 1.636 nan 8.240 nan 0.000 0.447 174 G N 0.830 109.239 108.800 -0.651 0.000 2.315 174 G HA2 0.481 4.441 3.960 0.000 0.000 0.294 174 G HA3 0.481 4.441 3.960 0.000 0.000 0.294 174 G C 0.178 174.574 174.900 -0.839 0.000 1.300 174 G CA -0.166 44.009 45.100 -1.543 0.000 0.843 174 G HN 0.642 nan 8.290 nan 0.000 0.527 175 A N -0.743 121.623 122.820 -0.755 0.000 2.238 175 A HA 0.364 4.684 4.320 0.000 0.000 0.208 175 A C 1.098 178.597 177.584 -0.141 0.000 1.177 175 A CA 0.831 52.750 52.037 -0.196 0.000 0.804 175 A CB -0.076 18.948 19.000 0.040 0.000 0.823 175 A HN 0.277 nan 8.150 nan 0.000 0.482 176 R N -0.530 119.844 120.500 -0.210 0.000 2.651 176 R HA 0.249 4.589 4.340 0.000 0.000 0.282 176 R C -2.547 173.703 176.300 -0.083 0.000 1.565 176 R CA -1.935 54.094 56.100 -0.119 0.000 1.661 176 R CB 0.079 30.312 30.300 -0.111 0.000 1.189 176 R HN 0.144 nan 8.270 nan 0.000 0.621 177 P HA -0.179 nan 4.420 nan 0.000 0.218 177 P C 0.913 178.179 177.300 -0.056 0.000 1.148 177 P CA 1.262 64.423 63.100 0.102 0.000 0.822 177 P CB 0.340 32.162 31.700 0.203 0.000 0.784 178 D N -0.216 120.115 120.400 -0.116 0.000 2.117 178 D HA -0.154 4.486 4.640 0.000 0.000 0.197 178 D C 1.890 178.086 176.300 -0.174 0.000 0.987 178 D CA 1.237 55.117 54.000 -0.201 0.000 0.829 178 D CB -1.223 39.499 40.800 -0.130 0.000 0.961 178 D HN 0.207 nan 8.370 nan 0.000 0.460 179 L N 0.331 121.496 121.223 -0.098 0.000 2.156 179 L HA 0.020 4.361 4.340 0.000 0.000 0.208 179 L C 2.812 179.679 176.870 -0.005 0.000 1.095 179 L CA 0.923 55.729 54.840 -0.057 0.000 0.770 179 L CB -0.485 41.549 42.059 -0.041 0.000 0.914 179 L HN 0.062 nan 8.230 nan 0.000 0.439 180 A N 0.368 123.205 122.820 0.028 0.000 1.933 180 A HA -0.250 4.070 4.320 0.000 0.000 0.218 180 A C 2.408 180.152 177.584 0.267 0.000 1.175 180 A CA 1.877 54.050 52.037 0.227 0.000 0.628 180 A CB -0.405 18.700 19.000 0.175 0.000 0.814 180 A HN 0.324 nan 8.150 nan 0.000 0.444 181 K N -0.079 120.244 120.400 -0.129 0.000 2.057 181 K HA -0.200 4.121 4.320 0.000 0.000 0.207 181 K C 1.850 178.373 176.600 -0.130 0.000 1.049 181 K CA 1.736 57.809 56.287 -0.358 0.000 0.931 181 K CB -0.202 31.707 32.500 -0.984 0.000 0.714 181 K HN 0.622 nan 8.250 nan 0.000 0.440 182 E N 0.119 120.249 120.200 -0.116 0.000 2.110 182 E HA -0.175 4.175 4.350 0.000 0.000 0.193 182 E C 1.885 178.456 176.600 -0.050 0.000 0.988 182 E CA 1.398 57.751 56.400 -0.079 0.000 0.804 182 E CB -0.047 29.611 29.700 -0.069 0.000 0.745 182 E HN 0.393 nan 8.360 nan 0.000 0.458 183 M N -0.954 118.647 119.600 0.002 0.000 2.619 183 M HA 0.031 4.511 4.480 0.000 0.000 0.251 183 M C 1.202 177.383 176.300 -0.198 0.000 1.106 183 M CA 0.935 56.206 55.300 -0.049 0.000 1.086 183 M CB 0.576 33.224 32.600 0.080 0.000 1.465 183 M HN 0.346 nan 8.290 nan 0.000 0.506 184 G N -0.085 108.644 108.800 -0.119 0.000 2.179 184 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 184 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 184 G C -0.011 174.792 174.900 -0.161 0.000 0.990 184 G CA -0.697 44.302 45.100 -0.170 0.000 0.646 184 G HN 0.311 nan 8.290 nan 0.000 0.517 185 F N 0.777 120.768 119.950 0.070 0.000 2.490 185 F HA 0.439 4.966 4.527 0.000 0.000 0.336 185 F C 2.183 178.046 175.800 0.105 0.000 1.178 185 F CA 0.176 58.239 58.000 0.104 0.000 1.301 185 F CB 0.517 39.612 39.000 0.159 0.000 1.175 185 F HN 0.146 nan 8.300 nan 0.000 0.593 186 I N -0.934 119.670 120.570 0.058 0.000 3.578 186 I HA 0.467 4.637 4.170 0.000 0.000 0.295 186 I C 0.643 176.194 176.117 -0.944 0.000 1.280 186 I CA 0.407 61.461 61.300 -0.410 0.000 1.347 186 I CB -0.524 37.059 38.000 -0.695 0.000 1.051 186 I HN 0.484 nan 8.210 nan 0.000 0.460 187 G N -0.015 108.262 108.800 -0.872 0.000 2.451 187 G HA2 0.535 4.495 3.960 0.000 0.000 0.292 187 G HA3 0.535 4.495 3.960 0.000 0.000 0.292 187 G C -1.491 173.018 174.900 -0.652 0.000 1.427 187 G CA -0.241 44.015 45.100 -1.406 0.000 0.792 187 G HN 0.258 nan 8.290 nan 0.000 0.498 188 G N -0.259 108.276 108.800 -0.441 0.000 2.707 188 G HA2 0.578 4.538 3.960 0.000 0.000 0.299 188 G HA3 0.578 4.538 3.960 0.000 0.000 0.299 188 G C -1.057 173.800 174.900 -0.071 0.000 1.442 188 G CA -0.567 44.532 45.100 -0.002 0.000 1.009 188 G HN 0.553 nan 8.290 nan 0.000 0.515 189 K N 2.713 123.110 120.400 -0.006 0.000 2.213 189 K HA 0.636 4.956 4.320 0.000 0.000 0.270 189 K C -0.092 176.506 176.600 -0.003 0.000 1.002 189 K CA -0.541 55.714 56.287 -0.053 0.000 0.868 189 K CB 0.927 33.476 32.500 0.082 0.000 1.093 189 K HN 0.449 nan 8.250 nan 0.000 0.454 190 M N 5.640 125.240 119.600 -0.000 0.000 2.472 190 M HA 0.436 4.916 4.480 0.000 0.000 0.331 190 M C -2.230 174.126 176.300 0.094 0.000 1.170 190 M CA -2.201 53.120 55.300 0.035 0.000 1.009 190 M CB 1.959 34.588 32.600 0.048 0.000 1.672 190 M HN 0.470 nan 8.290 nan 0.000 0.453 191 P HA 0.190 nan 4.420 nan 0.000 0.281 191 P C -0.873 176.361 177.300 -0.110 0.000 1.249 191 P CA -0.380 62.764 63.100 0.074 0.000 0.810 191 P CB 0.763 32.536 31.700 0.123 0.000 1.008 192 T N -0.932 113.606 114.554 -0.028 0.000 2.904 192 T HA 0.227 4.577 4.350 0.000 0.000 0.290 192 T C 0.888 175.454 174.700 -0.224 0.000 1.018 192 T CA -0.278 61.823 62.100 0.003 0.000 1.075 192 T CB 0.422 69.393 68.868 0.172 0.000 0.986 192 T HN 0.415 nan 8.240 nan 0.000 0.523 193 H N -0.049 119.035 119.070 0.023 0.000 2.874 193 H HA 0.213 4.769 4.556 0.000 0.000 0.264 193 H C -0.524 174.467 175.328 -0.563 0.000 1.007 193 H CA -0.203 55.680 56.048 -0.275 0.000 1.207 193 H CB 0.413 29.876 29.762 -0.498 0.000 1.487 193 H HN 0.628 nan 8.280 nan 0.000 0.505 194 W N 0.357 121.830 121.300 0.288 0.000 2.799 194 W HA 0.574 5.234 4.660 0.001 0.000 0.349 194 W C 0.464 177.009 176.519 0.043 0.000 1.100 194 W CA -0.835 56.615 57.345 0.174 0.000 1.174 194 W CB 1.270 30.820 29.460 0.151 0.000 1.427 194 W HN -0.040 nan 8.180 nan 0.000 0.547 195 G N -0.024 108.734 108.800 -0.070 0.000 3.105 195 G HA2 0.497 4.457 3.960 0.000 0.000 0.277 195 G HA3 0.497 4.457 3.960 0.000 0.000 0.277 195 G C -2.418 171.868 174.900 -1.022 0.000 1.375 195 G CA -1.385 43.439 45.100 -0.460 0.000 0.962 195 G HN 0.142 nan 8.290 nan 0.000 0.541 196 P HA -0.193 nan 4.420 nan 0.000 0.216 196 P C 1.515 178.642 177.300 -0.289 0.000 1.154 196 P CA 1.821 64.470 63.100 -0.751 0.000 0.865 196 P CB -0.079 31.433 31.700 -0.313 0.000 0.789 197 H N -1.836 117.138 119.070 -0.161 0.000 2.518 197 H HA -0.004 4.552 4.556 0.000 0.000 0.289 197 H C 0.773 176.113 175.328 0.020 0.000 1.051 197 H CA 1.009 57.025 56.048 -0.053 0.000 1.280 197 H CB -0.954 28.777 29.762 -0.052 0.000 1.380 197 H HN 0.208 nan 8.280 nan 0.000 0.566 198 D N 0.934 121.141 120.400 -0.323 0.000 2.354 198 D HA 0.102 4.742 4.640 0.000 0.000 0.209 198 D C 1.567 177.876 176.300 0.015 0.000 1.015 198 D CA 0.847 54.791 54.000 -0.092 0.000 0.867 198 D CB 0.427 41.222 40.800 -0.010 0.000 0.933 198 D HN 0.566 nan 8.370 nan 0.000 0.520 199 G N 2.169 111.017 108.800 0.080 0.000 2.594 199 G HA2 -0.365 3.595 3.960 0.000 0.000 0.297 199 G HA3 -0.365 3.595 3.960 0.000 0.000 0.297 199 G C 0.703 175.713 174.900 0.182 0.000 1.273 199 G CA 0.471 45.674 45.100 0.172 0.000 0.974 199 G HN 0.147 nan 8.290 nan 0.000 0.552 200 D N 0.562 121.010 120.400 0.081 0.000 2.182 200 D HA -0.040 4.600 4.640 0.000 0.000 0.201 200 D C 2.760 179.056 176.300 -0.006 0.000 0.986 200 D CA 1.942 55.960 54.000 0.030 0.000 0.847 200 D CB -0.531 40.274 40.800 0.009 0.000 0.942 200 D HN 0.719 nan 8.370 nan 0.000 0.467 201 A N 1.101 123.897 122.820 -0.041 0.000 1.930 201 A HA -0.016 4.304 4.320 0.000 0.000 0.217 201 A C 2.418 179.883 177.584 -0.199 0.000 1.175 201 A CA 1.933 53.890 52.037 -0.134 0.000 0.627 201 A CB -0.969 17.922 19.000 -0.183 0.000 0.815 201 A HN 0.302 nan 8.150 nan 0.000 0.443 202 G N 0.033 108.775 108.800 -0.097 0.000 2.418 202 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 202 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 202 G C 1.525 176.520 174.900 0.157 0.000 1.158 202 G CA 1.094 46.205 45.100 0.018 0.000 0.771 202 G HN 0.467 nan 8.290 nan 0.000 0.545 203 I N 0.053 120.695 120.570 0.121 0.000 2.226 203 I HA -0.142 4.028 4.170 0.000 0.000 0.245 203 I C 2.832 178.968 176.117 0.032 0.000 1.100 203 I CA 1.208 62.516 61.300 0.013 0.000 1.374 203 I CB -0.215 37.715 38.000 -0.117 0.000 1.057 203 I HN 0.115 nan 8.210 nan 0.000 0.413 204 R N 1.378 121.878 120.500 0.000 0.000 2.081 204 R HA -0.193 4.147 4.340 0.000 0.000 0.235 204 R C 2.276 178.578 176.300 0.002 0.000 1.131 204 R CA 1.606 57.706 56.100 -0.001 0.000 0.960 204 R CB -0.019 30.261 30.300 -0.033 0.000 0.856 204 R HN 0.263 nan 8.270 nan 0.000 0.436 205 K N -0.076 120.298 120.400 -0.043 0.000 2.025 205 K HA -0.114 4.206 4.320 0.000 0.000 0.207 205 K C 1.724 178.421 176.600 0.162 0.000 1.049 205 K CA 1.571 57.856 56.287 -0.004 0.000 0.933 205 K CB -0.057 32.310 32.500 -0.222 0.000 0.714 205 K HN 0.237 nan 8.250 nan 0.000 0.438 206 D N 0.484 121.041 120.400 0.261 0.000 2.183 206 D HA -0.073 4.567 4.640 0.000 0.000 0.203 206 D C 1.772 178.163 176.300 0.151 0.000 0.969 206 D CA 0.905 55.073 54.000 0.279 0.000 0.842 206 D CB 0.039 41.038 40.800 0.331 0.000 0.957 206 D HN 0.185 nan 8.370 nan 0.000 0.484 207 A N 1.049 123.939 122.820 0.116 0.000 1.930 207 A HA 0.018 4.338 4.320 0.000 0.000 0.217 207 A C 2.300 179.871 177.584 -0.022 0.000 1.175 207 A CA 1.744 53.841 52.037 0.100 0.000 0.627 207 A CB -0.441 18.654 19.000 0.158 0.000 0.815 207 A HN 0.216 nan 8.150 nan 0.000 0.443 208 A N -0.500 122.313 122.820 -0.012 0.000 1.930 208 A HA -0.102 4.218 4.320 0.000 0.000 0.217 208 A C 2.233 179.757 177.584 -0.100 0.000 1.175 208 A CA 1.742 53.732 52.037 -0.079 0.000 0.627 208 A CB -0.533 18.452 19.000 -0.025 0.000 0.815 208 A HN 0.628 nan 8.150 nan 0.000 0.443 209 M N -0.263 119.329 119.600 -0.013 0.000 2.117 209 M HA -0.131 4.349 4.480 0.000 0.000 0.262 209 M C 1.852 178.119 176.300 -0.055 0.000 1.065 209 M CA 2.015 57.321 55.300 0.010 0.000 1.114 209 M CB -0.212 32.457 32.600 0.115 0.000 1.361 209 M HN 0.197 nan 8.290 nan 0.000 0.408 210 V N 0.936 120.800 119.914 -0.084 0.000 2.307 210 V HA -0.224 3.897 4.120 0.000 0.000 0.245 210 V C 2.744 178.639 176.094 -0.331 0.000 1.045 210 V CA 1.866 64.089 62.300 -0.128 0.000 1.024 210 V CB -1.450 30.343 31.823 -0.049 0.000 0.651 210 V HN 0.663 nan 8.190 nan 0.000 0.449 211 A N 0.232 122.636 122.820 -0.693 0.000 1.908 211 A HA -0.329 3.991 4.320 0.000 0.000 0.218 211 A C 2.036 179.378 177.584 -0.403 0.000 1.181 211 A CA 2.347 53.767 52.037 -1.029 0.000 0.627 211 A CB -0.755 17.510 19.000 -1.224 0.000 0.818 211 A HN 0.635 nan 8.150 nan 0.000 0.445 212 D N -1.153 119.097 120.400 -0.250 0.000 2.097 212 D HA -0.165 4.475 4.640 0.000 0.000 0.195 212 D C 1.911 178.156 176.300 -0.091 0.000 0.989 212 D CA 1.591 55.514 54.000 -0.129 0.000 0.827 212 D CB -0.138 40.611 40.800 -0.085 0.000 0.966 212 D HN 0.250 nan 8.370 nan 0.000 0.456 213 M N -0.056 119.496 119.600 -0.080 0.000 2.229 213 M HA -0.019 4.461 4.480 0.000 0.000 0.264 213 M C 2.175 178.470 176.300 -0.009 0.000 1.063 213 M CA 0.807 56.087 55.300 -0.033 0.000 1.114 213 M CB -0.746 31.856 32.600 0.003 0.000 1.387 213 M HN 0.051 nan 8.290 nan 0.000 0.420 214 R N 0.933 121.417 120.500 -0.027 0.000 2.092 214 R HA -0.094 4.246 4.340 0.000 0.000 0.231 214 R C 1.980 178.296 176.300 0.025 0.000 1.119 214 R CA 1.476 57.597 56.100 0.035 0.000 0.970 214 R CB -0.555 29.780 30.300 0.058 0.000 0.864 214 R HN 0.243 nan 8.270 nan 0.000 0.440 215 E N 0.842 121.033 120.200 -0.015 0.000 2.051 215 E HA -0.173 4.177 4.350 0.000 0.000 0.192 215 E C 1.543 178.132 176.600 -0.018 0.000 0.991 215 E CA 1.468 57.863 56.400 -0.008 0.000 0.799 215 E CB 0.061 29.745 29.700 -0.027 0.000 0.748 215 E HN 0.398 nan 8.360 nan 0.000 0.449 216 K N -0.697 119.681 120.400 -0.037 0.000 2.155 216 K HA -0.024 4.296 4.320 0.000 0.000 0.203 216 K C 2.166 178.714 176.600 -0.086 0.000 1.052 216 K CA 1.144 57.396 56.287 -0.058 0.000 0.948 216 K CB 0.099 32.557 32.500 -0.069 0.000 0.728 216 K HN 0.165 nan 8.250 nan 0.000 0.448 217 C N 0.217 119.472 119.300 -0.075 0.000 2.780 217 C HA 0.305 4.765 4.460 0.000 0.000 0.267 217 C C 1.032 176.009 174.990 -0.022 0.000 1.266 217 C CA -0.091 58.848 59.018 -0.131 0.000 1.709 217 C CB -0.744 26.913 27.740 -0.139 0.000 1.975 217 C HN 0.698 nan 8.230 nan 0.000 0.582 218 G N 1.923 110.740 108.800 0.027 0.000 2.756 218 G HA2 -0.121 3.839 3.960 0.000 0.000 0.678 218 G HA3 -0.121 3.839 3.960 0.000 0.000 0.678 218 G C -1.681 173.284 174.900 0.109 0.000 1.349 218 G CA -0.056 45.078 45.100 0.056 0.000 0.847 218 G HN 0.048 nan 8.290 nan 0.000 0.548 219 P HA 0.068 nan 4.420 nan 0.000 0.222 219 P C 0.702 178.089 177.300 0.146 0.000 1.153 219 P CA 1.579 64.748 63.100 0.116 0.000 0.798 219 P CB 0.206 31.957 31.700 0.086 0.000 0.796 220 D N -0.906 119.580 120.400 0.145 0.000 2.305 220 D HA -0.001 4.639 4.640 0.000 0.000 0.206 220 D C 0.451 176.850 176.300 0.165 0.000 0.974 220 D CA 0.136 54.229 54.000 0.156 0.000 0.871 220 D CB -0.358 40.502 40.800 0.101 0.000 0.947 220 D HN 0.169 nan 8.370 nan 0.000 0.516 221 F N 2.363 122.319 119.950 0.011 0.000 2.472 221 F HA 0.121 4.648 4.527 0.000 0.000 0.364 221 F C 0.018 175.862 175.800 0.074 0.000 1.090 221 F CA -1.176 56.791 58.000 -0.055 0.000 1.188 221 F CB 0.368 39.344 39.000 -0.040 0.000 1.105 221 F HN -0.177 nan 8.300 nan 0.000 0.536 222 W N 7.510 128.476 121.300 -0.557 0.000 2.158 222 W HA 0.373 5.033 4.660 0.000 0.000 0.339 222 W C -0.746 175.457 176.519 -0.527 0.000 1.294 222 W CA -1.027 56.024 57.345 -0.491 0.000 1.231 222 W CB -0.132 28.995 29.460 -0.555 0.000 1.143 222 W HN 0.337 nan 8.180 nan 0.000 0.571 223 L N 3.673 124.825 121.223 -0.119 0.000 2.408 223 L HA 0.505 4.845 4.340 0.000 0.000 0.268 223 L C -0.443 176.235 176.870 -0.320 0.000 0.986 223 L CA -0.990 53.758 54.840 -0.153 0.000 0.820 223 L CB 1.552 43.606 42.059 -0.009 0.000 1.303 223 L HN 0.220 nan 8.230 nan 0.000 0.411 224 M N 3.571 122.923 119.600 -0.414 0.000 2.631 224 M HA 0.606 5.087 4.480 0.000 0.000 0.288 224 M C -1.138 174.993 176.300 -0.281 0.000 1.260 224 M CA -0.141 54.796 55.300 -0.605 0.000 0.842 224 M CB 2.388 34.134 32.600 -1.423 0.000 1.743 224 M HN 0.277 nan 8.290 nan 0.000 0.461 225 L N 0.830 121.956 121.223 -0.162 0.000 2.362 225 L HA 0.541 4.881 4.340 0.000 0.000 0.275 225 L C -1.042 175.921 176.870 0.156 0.000 0.998 225 L CA -0.626 54.232 54.840 0.031 0.000 0.820 225 L CB 1.771 43.879 42.059 0.082 0.000 1.270 225 L HN 0.639 nan 8.230 nan 0.000 0.415 226 D N 1.953 122.479 120.400 0.209 0.000 2.256 226 D HA 0.229 4.869 4.640 0.000 0.000 0.240 226 D C -0.148 176.335 176.300 0.305 0.000 1.062 226 D CA -0.419 53.773 54.000 0.321 0.000 0.832 226 D CB 1.976 42.999 40.800 0.371 0.000 1.135 226 D HN 0.587 nan 8.370 nan 0.000 0.484 227 C N 3.211 122.713 119.300 0.336 0.000 2.974 227 C HA 0.139 4.600 4.460 0.000 0.000 0.282 227 C C 0.565 175.784 174.990 0.381 0.000 1.292 227 C CA -0.939 58.267 59.018 0.314 0.000 1.710 227 C CB -2.092 25.814 27.740 0.276 0.000 2.036 227 C HN 0.874 nan 8.230 nan 0.000 0.629 228 W N 2.325 123.752 121.300 0.212 0.000 7.736 228 W HA -0.308 4.352 4.660 0.000 0.000 0.423 228 W C 0.939 177.537 176.519 0.133 0.000 1.715 228 W CA 0.993 58.462 57.345 0.207 0.000 1.239 228 W CB -1.323 28.250 29.460 0.188 0.000 2.950 228 W HN 0.620 nan 8.180 nan 0.000 1.655 229 M N -0.374 119.259 119.600 0.055 0.000 2.811 229 M HA -0.397 4.084 4.480 0.000 0.000 0.183 229 M C 1.506 177.803 176.300 -0.005 0.000 0.618 229 M CA 1.590 56.853 55.300 -0.061 0.000 0.633 229 M CB -2.230 30.174 32.600 -0.327 0.000 2.305 229 M HN 0.430 nan 8.290 nan 0.000 0.472 230 S N -1.623 114.141 115.700 0.107 0.000 2.593 230 S HA 0.142 4.613 4.470 0.000 0.000 0.217 230 S C 0.633 175.259 174.600 0.044 0.000 0.966 230 S CA 0.113 58.369 58.200 0.093 0.000 0.914 230 S CB 0.302 63.601 63.200 0.165 0.000 0.776 230 S HN 0.724 nan 8.310 nan 0.000 0.523 231 Q N 0.814 120.646 119.800 0.055 0.000 2.990 231 Q HA 0.593 4.934 4.340 0.000 0.000 0.255 231 Q C -1.446 174.564 176.000 0.017 0.000 1.040 231 Q CA -1.099 54.737 55.803 0.056 0.000 0.897 231 Q CB 0.618 29.490 28.738 0.224 0.000 1.429 231 Q HN 0.464 nan 8.270 nan 0.000 0.497 232 D N -1.751 118.684 120.400 0.058 0.000 2.566 232 D HA 0.230 4.871 4.640 0.000 0.000 0.254 232 D C 0.484 176.810 176.300 0.043 0.000 1.090 232 D CA -0.829 53.179 54.000 0.014 0.000 1.034 232 D CB 0.612 41.420 40.800 0.013 0.000 1.434 232 D HN 0.197 nan 8.370 nan 0.000 0.509 233 V N 0.452 120.367 119.914 0.002 0.000 2.282 233 V HA -0.282 3.838 4.120 0.000 0.000 0.249 233 V C 2.246 178.374 176.094 0.056 0.000 1.057 233 V CA 2.544 64.851 62.300 0.012 0.000 1.032 233 V CB -1.168 30.651 31.823 -0.006 0.000 0.645 233 V HN 0.736 nan 8.190 nan 0.000 0.447 234 N N -0.630 118.110 118.700 0.067 0.000 2.084 234 N HA -0.242 4.498 4.740 0.000 0.000 0.190 234 N C 1.858 177.432 175.510 0.106 0.000 1.030 234 N CA 1.903 54.998 53.050 0.074 0.000 0.849 234 N CB -0.406 38.123 38.487 0.069 0.000 1.012 234 N HN 0.547 nan 8.380 nan 0.000 0.423 235 Y N 0.590 120.908 120.300 0.030 0.000 2.145 235 Y HA -0.070 4.480 4.550 0.000 0.000 0.286 235 Y C 2.273 178.212 175.900 0.064 0.000 1.145 235 Y CA 1.815 59.942 58.100 0.045 0.000 1.148 235 Y CB -0.712 37.775 38.460 0.045 0.000 0.981 235 Y HN 0.201 nan 8.280 nan 0.000 0.507 236 A N -0.956 121.965 122.820 0.168 0.000 1.902 236 A HA -0.193 4.127 4.320 0.000 0.000 0.217 236 A C 2.230 179.847 177.584 0.054 0.000 1.181 236 A CA 2.275 54.376 52.037 0.107 0.000 0.623 236 A CB -1.299 17.772 19.000 0.118 0.000 0.818 236 A HN 0.498 nan 8.150 nan 0.000 0.443 237 T N -0.019 114.577 114.554 0.070 0.000 2.708 237 T HA -0.129 4.221 4.350 0.000 0.000 0.266 237 T C 1.940 176.723 174.700 0.138 0.000 1.037 237 T CA 1.753 63.927 62.100 0.125 0.000 1.146 237 T CB -0.197 68.733 68.868 0.102 0.000 0.865 237 T HN 0.558 nan 8.240 nan 0.000 0.435 238 K N 0.482 120.887 120.400 0.008 0.000 2.057 238 K HA -0.032 4.288 4.320 0.000 0.000 0.207 238 K C 2.200 178.765 176.600 -0.059 0.000 1.049 238 K CA 0.942 57.204 56.287 -0.041 0.000 0.931 238 K CB -0.381 32.045 32.500 -0.124 0.000 0.714 238 K HN 0.121 nan 8.250 nan 0.000 0.440 239 L N 1.160 122.282 121.223 -0.168 0.000 2.046 239 L HA -0.122 4.219 4.340 0.000 0.000 0.208 239 L C 2.207 179.075 176.870 -0.003 0.000 1.077 239 L CA 1.821 56.587 54.840 -0.123 0.000 0.747 239 L CB -0.746 41.214 42.059 -0.166 0.000 0.896 239 L HN 0.137 nan 8.230 nan 0.000 0.432 240 A N -1.350 121.478 122.820 0.013 0.000 1.883 240 A HA -0.263 4.057 4.320 0.000 0.000 0.217 240 A C 2.266 179.804 177.584 -0.076 0.000 1.186 240 A CA 1.884 53.910 52.037 -0.017 0.000 0.624 240 A CB -1.044 17.934 19.000 -0.037 0.000 0.822 240 A HN 0.688 nan 8.150 nan 0.000 0.444 241 H N -0.829 118.232 119.070 -0.015 0.000 2.423 241 H HA 0.019 4.575 4.556 0.001 0.000 0.297 241 H C 2.461 177.769 175.328 -0.033 0.000 1.075 241 H CA 1.235 57.267 56.048 -0.027 0.000 1.342 241 H CB -0.156 29.588 29.762 -0.030 0.000 1.395 241 H HN 0.552 nan 8.280 nan 0.000 0.530 242 A N 0.147 123.018 122.820 0.084 0.000 2.015 242 A HA -0.104 4.216 4.320 0.000 0.000 0.219 242 A C 2.426 180.069 177.584 0.099 0.000 1.163 242 A CA 1.055 53.134 52.037 0.069 0.000 0.646 242 A CB -0.545 18.492 19.000 0.062 0.000 0.806 242 A HN 0.443 nan 8.150 nan 0.000 0.448 243 C N -1.348 118.009 119.300 0.095 0.000 2.799 243 C HA 0.433 4.893 4.460 0.000 0.000 0.267 243 C C 2.948 177.953 174.990 0.026 0.000 1.257 243 C CA -0.239 58.891 59.018 0.187 0.000 1.702 243 C CB -0.987 26.852 27.740 0.165 0.000 1.934 243 C HN 0.709 nan 8.230 nan 0.000 0.594 244 A N 2.486 125.253 122.820 -0.087 0.000 1.917 244 A HA -0.133 4.187 4.320 0.000 0.000 0.219 244 A C 0.074 177.522 177.584 -0.227 0.000 1.182 244 A CA 1.827 53.781 52.037 -0.138 0.000 0.633 244 A CB -1.728 17.187 19.000 -0.142 0.000 0.819 244 A HN 0.445 nan 8.150 nan 0.000 0.448 245 P HA -0.098 nan 4.420 nan 0.000 0.223 245 P C 0.287 177.202 177.300 -0.642 0.000 1.144 245 P CA 0.834 63.567 63.100 -0.612 0.000 0.783 245 P CB -0.111 31.060 31.700 -0.882 0.000 0.771 246 F N -2.347 117.602 119.950 -0.001 0.000 2.641 246 F HA 0.293 4.820 4.527 0.000 0.000 0.302 246 F C 0.713 176.511 175.800 -0.004 0.000 1.098 246 F CA -0.791 57.211 58.000 0.004 0.000 1.318 246 F CB -1.357 37.648 39.000 0.009 0.000 1.035 246 F HN -0.163 nan 8.300 nan 0.000 0.551 247 N N 1.496 120.222 118.700 0.043 0.000 2.714 247 N HA -0.247 4.493 4.740 0.000 0.000 0.253 247 N C -0.451 175.067 175.510 0.013 0.000 1.024 247 N CA 0.025 53.084 53.050 0.015 0.000 0.726 247 N CB -1.251 37.250 38.487 0.024 0.000 0.908 247 N HN 0.294 nan 8.380 nan 0.000 0.542 248 L N 0.756 121.992 121.223 0.021 0.000 2.513 248 L HA 0.098 4.438 4.340 0.000 0.000 0.272 248 L C 1.661 178.482 176.870 -0.081 0.000 1.187 248 L CA 0.747 55.573 54.840 -0.022 0.000 0.895 248 L CB 0.420 42.484 42.059 0.008 0.000 1.147 248 L HN 0.335 nan 8.230 nan 0.000 0.483 249 K N 4.310 124.603 120.400 -0.179 0.000 2.057 249 K HA -0.059 4.262 4.320 0.000 0.000 0.206 249 K C -0.523 176.085 176.600 0.014 0.000 1.050 249 K CA 1.585 57.753 56.287 -0.199 0.000 0.935 249 K CB 0.135 32.373 32.500 -0.435 0.000 0.715 249 K HN 0.769 nan 8.250 nan 0.000 0.439 250 W N -0.961 120.271 121.300 -0.114 0.000 3.146 250 W HA 0.439 5.099 4.660 0.000 0.000 0.319 250 W C -2.041 174.474 176.519 -0.006 0.000 1.258 250 W CA -1.289 56.019 57.345 -0.063 0.000 1.189 250 W CB 0.351 29.770 29.460 -0.069 0.000 1.412 250 W HN -0.201 nan 8.180 nan 0.000 0.567 251 I N 2.787 123.607 120.570 0.417 0.000 2.418 251 I HA 0.369 4.540 4.170 0.000 0.000 0.287 251 I C -0.616 175.766 176.117 0.441 0.000 1.008 251 I CA -0.672 60.825 61.300 0.330 0.000 1.104 251 I CB 1.344 39.462 38.000 0.197 0.000 1.264 251 I HN 0.688 nan 8.210 nan 0.000 0.438 252 E N 6.720 127.214 120.200 0.489 0.000 2.204 252 E HA 0.170 4.520 4.350 0.000 0.000 0.276 252 E C -0.136 176.682 176.600 0.364 0.000 0.974 252 E CA -0.469 56.191 56.400 0.434 0.000 0.815 252 E CB 1.100 31.143 29.700 0.572 0.000 1.119 252 E HN 0.666 nan 8.360 nan 0.000 0.393 253 E N 2.915 123.319 120.200 0.341 0.000 2.183 253 E HA -0.301 4.050 4.350 0.000 0.000 0.196 253 E C -0.064 176.729 176.600 0.322 0.000 1.364 253 E CA 0.243 56.861 56.400 0.364 0.000 0.700 253 E CB -1.315 28.564 29.700 0.298 0.000 1.106 253 E HN 0.704 nan 8.360 nan 0.000 0.347 254 C N 0.426 119.913 119.300 0.312 0.000 2.432 254 C HA 0.022 4.482 4.460 0.000 0.000 0.280 254 C C 1.182 176.192 174.990 0.033 0.000 1.353 254 C CA 0.363 59.482 59.018 0.169 0.000 1.766 254 C CB -0.675 27.143 27.740 0.130 0.000 1.924 254 C HN 0.377 nan 8.230 nan 0.000 0.509 255 L N -0.740 120.434 121.223 -0.082 0.000 2.323 255 L HA 0.460 4.801 4.340 0.000 0.000 0.265 255 L C -2.606 174.215 176.870 -0.082 0.000 1.012 255 L CA -2.159 52.549 54.840 -0.221 0.000 0.820 255 L CB 0.669 42.353 42.059 -0.626 0.000 1.334 255 L HN -0.359 nan 8.230 nan 0.000 0.427 256 P HA 0.020 nan 4.420 nan 0.000 0.268 256 P C -1.924 175.303 177.300 -0.121 0.000 1.208 256 P CA -0.822 62.175 63.100 -0.171 0.000 0.777 256 P CB 0.124 31.709 31.700 -0.190 0.000 0.875 257 P HA -0.213 nan 4.420 nan 0.000 0.217 257 P C 0.849 177.901 177.300 -0.414 0.000 1.148 257 P CA 1.788 64.654 63.100 -0.390 0.000 0.828 257 P CB 0.036 31.283 31.700 -0.755 0.000 0.783 258 Q N -0.176 119.412 119.800 -0.352 0.000 2.369 258 Q HA -0.052 4.288 4.340 0.000 0.000 0.206 258 Q C 1.376 177.145 176.000 -0.385 0.000 0.963 258 Q CA 0.829 56.412 55.803 -0.367 0.000 0.894 258 Q CB -0.842 27.797 28.738 -0.166 0.000 0.965 258 Q HN 0.498 nan 8.270 nan 0.000 0.475 259 Q N 0.157 119.799 119.800 -0.264 0.000 3.179 259 Q HA 0.018 4.358 4.340 0.000 0.000 0.328 259 Q C -0.075 175.915 176.000 -0.017 0.000 1.336 259 Q CA -0.205 55.511 55.803 -0.145 0.000 0.939 259 Q CB -0.108 28.524 28.738 -0.176 0.000 1.658 259 Q HN 0.427 nan 8.270 nan 0.000 0.486 260 Y N 0.377 120.781 120.300 0.174 0.000 2.165 260 Y HA -0.264 4.287 4.550 0.000 0.000 0.286 260 Y C 1.820 177.800 175.900 0.133 0.000 1.155 260 Y CA 1.311 59.522 58.100 0.185 0.000 1.164 260 Y CB 0.021 38.531 38.460 0.084 0.000 0.978 260 Y HN 0.361 nan 8.280 nan 0.000 0.513 261 E N -0.430 119.904 120.200 0.223 0.000 2.110 261 E HA -0.137 4.213 4.350 0.000 0.000 0.193 261 E C 2.552 179.200 176.600 0.081 0.000 0.988 261 E CA 1.263 57.739 56.400 0.127 0.000 0.804 261 E CB -0.756 28.994 29.700 0.084 0.000 0.745 261 E HN 0.491 nan 8.360 nan 0.000 0.458 262 G N -0.525 108.290 108.800 0.025 0.000 2.408 262 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 262 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 262 G C 1.223 176.089 174.900 -0.056 0.000 1.150 262 G CA 0.546 45.611 45.100 -0.058 0.000 0.776 262 G HN 0.260 nan 8.290 nan 0.000 0.542 263 Y N 0.307 120.633 120.300 0.043 0.000 2.224 263 Y HA -0.079 4.471 4.550 0.001 0.000 0.289 263 Y C 3.003 178.932 175.900 0.049 0.000 1.146 263 Y CA 1.526 59.656 58.100 0.049 0.000 1.182 263 Y CB -0.018 38.475 38.460 0.055 0.000 0.983 263 Y HN 0.101 nan 8.280 nan 0.000 0.524 264 R N 0.805 121.428 120.500 0.206 0.000 2.081 264 R HA -0.229 4.111 4.340 0.000 0.000 0.235 264 R C 2.201 178.556 176.300 0.092 0.000 1.131 264 R CA 1.996 58.173 56.100 0.129 0.000 0.960 264 R CB -0.302 30.059 30.300 0.101 0.000 0.856 264 R HN 0.437 nan 8.270 nan 0.000 0.436 265 E N 0.139 120.383 120.200 0.073 0.000 2.072 265 E HA -0.205 4.146 4.350 0.000 0.000 0.191 265 E C 1.997 178.632 176.600 0.058 0.000 0.985 265 E CA 1.041 57.472 56.400 0.052 0.000 0.801 265 E CB -0.084 29.636 29.700 0.033 0.000 0.750 265 E HN 0.304 nan 8.360 nan 0.000 0.452 266 L N 1.639 122.899 121.223 0.061 0.000 2.046 266 L HA -0.162 4.178 4.340 0.000 0.000 0.208 266 L C 2.290 179.217 176.870 0.094 0.000 1.077 266 L CA 2.053 56.936 54.840 0.072 0.000 0.747 266 L CB -0.613 41.483 42.059 0.061 0.000 0.896 266 L HN 0.006 nan 8.230 nan 0.000 0.432 267 K N -0.019 120.447 120.400 0.109 0.000 2.097 267 K HA -0.157 4.163 4.320 0.000 0.000 0.206 267 K C 2.198 178.837 176.600 0.065 0.000 1.049 267 K CA 1.638 57.978 56.287 0.089 0.000 0.933 267 K CB -0.256 32.295 32.500 0.087 0.000 0.717 267 K HN 0.341 nan 8.250 nan 0.000 0.442 268 R N -0.004 120.534 120.500 0.063 0.000 2.115 268 R HA 0.001 4.341 4.340 0.000 0.000 0.230 268 R C 1.373 177.712 176.300 0.065 0.000 1.111 268 R CA 1.368 57.500 56.100 0.053 0.000 0.976 268 R CB -0.279 30.048 30.300 0.046 0.000 0.870 268 R HN 0.265 nan 8.270 nan 0.000 0.445 269 N N 0.434 119.182 118.700 0.081 0.000 2.412 269 N HA 0.042 4.782 4.740 0.000 0.000 0.184 269 N C 0.012 175.629 175.510 0.178 0.000 1.101 269 N CA 0.312 53.435 53.050 0.122 0.000 0.881 269 N CB 0.199 38.754 38.487 0.113 0.000 0.969 269 N HN 0.131 nan 8.380 nan 0.000 0.459 270 A N 1.945 124.817 122.820 0.086 0.000 2.483 270 A HA 0.312 4.632 4.320 0.000 0.000 0.238 270 A C -2.021 175.513 177.584 -0.083 0.000 1.070 270 A CA -0.761 51.273 52.037 -0.004 0.000 0.770 270 A CB -0.325 18.679 19.000 0.006 0.000 1.008 270 A HN 0.003 nan 8.150 nan 0.000 0.497 271 P HA 0.229 nan 4.420 nan 0.000 0.267 271 P C -0.110 177.128 177.300 -0.104 0.000 1.200 271 P CA 0.426 63.353 63.100 -0.289 0.000 0.772 271 P CB 0.480 31.936 31.700 -0.408 0.000 0.855 272 A N 2.907 125.698 122.820 -0.048 0.000 2.548 272 A HA 0.384 4.704 4.320 0.000 0.000 0.247 272 A C 1.620 179.182 177.584 -0.037 0.000 1.067 272 A CA 0.859 52.880 52.037 -0.026 0.000 0.757 272 A CB -1.426 17.567 19.000 -0.011 0.000 0.996 272 A HN 0.886 nan 8.150 nan 0.000 0.504 273 G N 1.361 110.144 108.800 -0.029 0.000 2.253 273 G HA2 -0.277 3.683 3.960 0.000 0.000 0.251 273 G HA3 -0.277 3.683 3.960 0.000 0.000 0.251 273 G C 0.412 175.291 174.900 -0.035 0.000 0.998 273 G CA 0.544 45.625 45.100 -0.032 0.000 0.621 273 G HN 1.149 nan 8.290 nan 0.000 0.524 274 M N 1.892 121.469 119.600 -0.037 0.000 2.180 274 M HA 0.688 5.168 4.480 0.000 0.000 0.358 274 M C 0.688 176.997 176.300 0.016 0.000 1.233 274 M CA -0.301 54.987 55.300 -0.021 0.000 1.114 274 M CB 0.422 32.994 32.600 -0.047 0.000 1.594 274 M HN 0.252 nan 8.290 nan 0.000 0.467 275 M N 3.822 123.460 119.600 0.062 0.000 2.291 275 M HA 0.451 4.931 4.480 0.000 0.000 0.324 275 M C -0.922 175.449 176.300 0.118 0.000 1.148 275 M CA -0.812 54.532 55.300 0.072 0.000 1.104 275 M CB 1.554 34.190 32.600 0.060 0.000 1.483 275 M HN 0.397 nan 8.290 nan 0.000 0.467 276 V N 1.090 121.044 119.914 0.067 0.000 2.487 276 V HA 0.605 4.725 4.120 0.000 0.000 0.298 276 V C 0.011 176.109 176.094 0.007 0.000 1.028 276 V CA -0.543 61.817 62.300 0.100 0.000 0.860 276 V CB 1.773 33.672 31.823 0.127 0.000 0.991 276 V HN 1.025 nan 8.190 nan 0.000 0.427 277 T N 1.138 115.692 114.554 0.000 0.000 2.887 277 T HA 0.905 5.255 4.350 0.000 0.000 0.292 277 T C -0.482 174.184 174.700 -0.057 0.000 1.087 277 T CA -0.524 61.495 62.100 -0.136 0.000 1.009 277 T CB 2.217 70.841 68.868 -0.407 0.000 1.203 277 T HN 0.886 nan 8.240 nan 0.000 0.518 278 S N -1.773 113.856 115.700 -0.117 0.000 2.660 278 S HA 0.635 5.105 4.470 0.000 0.000 0.264 278 S C 0.392 174.987 174.600 -0.008 0.000 1.131 278 S CA 0.492 58.648 58.200 -0.073 0.000 0.846 278 S CB 0.693 63.644 63.200 -0.414 0.000 1.151 278 S HN 2.471 nan 8.310 nan 0.000 0.486 279 G N 1.259 110.144 108.800 0.142 0.000 2.380 279 G HA2 -0.186 3.774 3.960 0.000 0.000 0.197 279 G HA3 -0.186 3.774 3.960 0.000 0.000 0.197 279 G C 0.727 175.849 174.900 0.369 0.000 1.001 279 G CA 1.094 46.364 45.100 0.283 0.000 0.668 279 G HN 1.064 nan 8.290 nan 0.000 0.483 280 E N 0.045 120.375 120.200 0.217 0.000 2.209 280 E HA -0.177 4.173 4.350 0.000 0.000 0.196 280 E C 1.511 178.151 176.600 0.068 0.000 0.993 280 E CA 1.309 57.758 56.400 0.082 0.000 0.819 280 E CB -0.372 29.259 29.700 -0.116 0.000 0.745 280 E HN 0.593 nan 8.360 nan 0.000 0.477 281 H N -0.336 118.843 119.070 0.181 0.000 2.551 281 H HA 0.183 4.739 4.556 0.000 0.000 0.271 281 H C 0.221 175.500 175.328 -0.081 0.000 0.984 281 H CA 0.049 56.114 56.048 0.028 0.000 1.164 281 H CB 0.179 29.825 29.762 -0.193 0.000 1.437 281 H HN 0.232 nan 8.280 nan 0.000 0.550 282 H N 0.141 119.261 119.070 0.083 0.000 2.547 282 H HA 0.414 4.970 4.556 0.000 0.000 0.362 282 H C 0.593 176.001 175.328 0.133 0.000 1.181 282 H CA 0.202 56.188 56.048 -0.104 0.000 1.376 282 H CB 1.755 31.118 29.762 -0.665 0.000 1.488 282 H HN 0.300 nan 8.280 nan 0.000 0.583 283 G N -0.166 108.772 108.800 0.230 0.000 2.659 283 G HA2 0.467 4.427 3.960 0.000 0.000 0.296 283 G HA3 0.467 4.427 3.960 0.000 0.000 0.296 283 G C -0.829 174.251 174.900 0.301 0.000 1.369 283 G CA -0.239 45.067 45.100 0.343 0.000 0.937 283 G HN 0.924 nan 8.290 nan 0.000 0.485 284 T N -1.405 113.346 114.554 0.328 0.000 0.541 284 T HA -0.188 4.163 4.350 0.000 0.000 0.774 284 T C 0.730 175.630 174.700 0.334 0.000 0.992 284 T CA 0.431 62.677 62.100 0.243 0.000 4.077 284 T CB -0.881 68.067 68.868 0.133 0.000 2.303 284 T HN 1.813 nan 8.240 nan 0.000 0.398 285 L N 2.065 123.425 121.223 0.228 0.000 2.079 285 L HA -0.011 4.329 4.340 0.000 0.000 0.210 285 L C 2.730 179.705 176.870 0.175 0.000 1.081 285 L CA 2.395 57.354 54.840 0.198 0.000 0.752 285 L CB -0.912 41.207 42.059 0.101 0.000 0.896 285 L HN 0.867 nan 8.230 nan 0.000 0.433 286 Q N -0.817 119.048 119.800 0.108 0.000 2.124 286 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 286 Q C 2.369 178.374 176.000 0.010 0.000 0.977 286 Q CA 1.871 57.700 55.803 0.043 0.000 0.850 286 Q CB -0.507 28.243 28.738 0.020 0.000 0.901 286 Q HN 0.504 nan 8.270 nan 0.000 0.429 287 S N -0.234 115.492 115.700 0.044 0.000 2.383 287 S HA -0.058 4.412 4.470 0.000 0.000 0.227 287 S C 1.401 175.892 174.600 -0.182 0.000 1.026 287 S CA 0.826 59.006 58.200 -0.033 0.000 0.981 287 S CB -0.261 62.971 63.200 0.053 0.000 0.818 287 S HN 0.311 nan 8.310 nan 0.000 0.472 288 F N 1.800 121.735 119.950 -0.024 0.000 2.325 288 F HA 0.060 4.587 4.527 0.000 0.000 0.299 288 F C 2.441 178.171 175.800 -0.116 0.000 1.090 288 F CA 0.665 58.615 58.000 -0.083 0.000 1.392 288 F CB -0.217 38.752 39.000 -0.051 0.000 1.053 288 F HN 0.084 nan 8.300 nan 0.000 0.521 289 R N 0.192 120.712 120.500 0.033 0.000 2.073 289 R HA -0.141 4.199 4.340 0.000 0.000 0.234 289 R C 1.850 178.075 176.300 -0.126 0.000 1.134 289 R CA 2.107 58.186 56.100 -0.035 0.000 0.952 289 R CB -0.767 29.512 30.300 -0.036 0.000 0.850 289 R HN 0.163 nan 8.270 nan 0.000 0.433 290 T N 2.088 116.500 114.554 -0.237 0.000 2.777 290 T HA -0.135 4.215 4.350 0.000 0.000 0.266 290 T C 1.742 176.206 174.700 -0.394 0.000 1.040 290 T CA 1.200 63.047 62.100 -0.423 0.000 1.141 290 T CB -0.249 68.140 68.868 -0.799 0.000 0.868 290 T HN 0.162 nan 8.240 nan 0.000 0.444 291 L N 1.584 122.610 121.223 -0.327 0.000 2.046 291 L HA 0.073 4.414 4.340 0.000 0.000 0.208 291 L C 2.624 179.417 176.870 -0.129 0.000 1.077 291 L CA 1.875 56.608 54.840 -0.179 0.000 0.747 291 L CB -1.068 40.737 42.059 -0.424 0.000 0.896 291 L HN 0.227 nan 8.230 nan 0.000 0.432 292 A N -0.922 121.838 122.820 -0.101 0.000 1.940 292 A HA -0.231 4.090 4.320 0.000 0.000 0.219 292 A C 2.131 179.680 177.584 -0.059 0.000 1.176 292 A CA 1.815 53.814 52.037 -0.063 0.000 0.631 292 A CB -0.663 18.314 19.000 -0.037 0.000 0.814 292 A HN 0.626 nan 8.150 nan 0.000 0.446 293 E N -0.446 119.712 120.200 -0.071 0.000 2.478 293 E HA -0.089 4.261 4.350 0.000 0.000 0.198 293 E C 1.804 178.388 176.600 -0.027 0.000 1.046 293 E CA 1.029 57.397 56.400 -0.054 0.000 0.870 293 E CB -0.225 29.432 29.700 -0.070 0.000 0.818 293 E HN 0.880 nan 8.360 nan 0.000 0.527 294 T N -3.269 111.279 114.554 -0.011 0.000 3.055 294 T HA 0.080 4.431 4.350 0.000 0.000 0.265 294 T C 1.635 176.357 174.700 0.036 0.000 1.111 294 T CA 0.643 62.770 62.100 0.045 0.000 1.118 294 T CB 0.294 69.231 68.868 0.116 0.000 0.909 294 T HN 0.248 nan 8.240 nan 0.000 0.501 295 G N 1.999 110.801 108.800 0.003 0.000 2.176 295 G HA2 -0.219 3.742 3.960 0.000 0.000 0.232 295 G HA3 -0.219 3.742 3.960 0.000 0.000 0.232 295 G C 0.155 175.052 174.900 -0.005 0.000 0.986 295 G CA -0.137 44.963 45.100 0.000 0.000 0.643 295 G HN 1.083 nan 8.290 nan 0.000 0.522 296 I N -1.725 118.835 120.570 -0.017 0.000 2.892 296 I HA 0.300 4.470 4.170 0.000 0.000 0.287 296 I C 1.152 177.233 176.117 -0.061 0.000 1.205 296 I CA 0.153 61.432 61.300 -0.035 0.000 1.409 296 I CB 0.435 38.379 38.000 -0.093 0.000 1.367 296 I HN -0.022 nan 8.210 nan 0.000 0.597 297 D N 4.517 124.877 120.400 -0.067 0.000 2.123 297 D HA 0.099 4.739 4.640 0.000 0.000 0.200 297 D C 0.514 176.736 176.300 -0.130 0.000 0.976 297 D CA 1.699 55.648 54.000 -0.086 0.000 0.831 297 D CB 0.277 41.032 40.800 -0.076 0.000 0.974 297 D HN 0.478 nan 8.370 nan 0.000 0.469 298 I N 0.709 121.171 120.570 -0.181 0.000 2.569 298 I HA 0.218 4.388 4.170 0.000 0.000 0.290 298 I C -0.492 175.519 176.117 -0.178 0.000 1.088 298 I CA -0.507 60.664 61.300 -0.216 0.000 1.047 298 I CB 2.486 40.272 38.000 -0.357 0.000 1.237 298 I HN -0.305 nan 8.210 nan 0.000 0.421 299 M N 5.308 124.843 119.600 -0.109 0.000 2.264 299 M HA 0.382 4.863 4.480 0.000 0.000 0.352 299 M C -0.557 175.748 176.300 0.008 0.000 1.173 299 M CA -0.328 54.968 55.300 -0.006 0.000 1.075 299 M CB 1.418 34.079 32.600 0.102 0.000 1.621 299 M HN 0.499 nan 8.290 nan 0.000 0.457 300 Q N 3.293 123.150 119.800 0.094 0.000 2.773 300 Q HA 0.293 4.633 4.340 0.000 0.000 0.373 300 Q C -2.389 173.720 176.000 0.183 0.000 0.940 300 Q CA -1.736 54.132 55.803 0.107 0.000 1.015 300 Q CB 0.408 29.213 28.738 0.112 0.000 1.349 300 Q HN 0.361 nan 8.270 nan 0.000 0.413 301 P HA -0.102 nan 4.420 nan 0.000 0.269 301 P C -0.592 176.759 177.300 0.084 0.000 1.209 301 P CA 0.182 63.383 63.100 0.169 0.000 0.776 301 P CB 1.098 32.690 31.700 -0.179 0.000 0.876 302 D N 1.830 122.261 120.400 0.050 0.000 2.232 302 D HA 0.070 4.710 4.640 0.000 0.000 0.242 302 D C 1.305 177.575 176.300 -0.050 0.000 1.093 302 D CA -0.543 53.375 54.000 -0.136 0.000 0.845 302 D CB 1.555 41.905 40.800 -0.749 0.000 1.124 302 D HN -0.027 nan 8.370 nan 0.000 0.467 303 V N 3.950 123.850 119.914 -0.024 0.000 2.469 303 V HA -0.144 3.976 4.120 0.000 0.000 0.251 303 V C 2.247 178.343 176.094 0.004 0.000 1.064 303 V CA 2.063 64.368 62.300 0.009 0.000 1.066 303 V CB -0.499 31.342 31.823 0.030 0.000 0.667 303 V HN 0.757 nan 8.190 nan 0.000 0.461 304 G N -2.306 106.466 108.800 -0.046 0.000 2.985 304 G HA2 -0.065 3.895 3.960 0.000 0.000 0.209 304 G HA3 -0.065 3.895 3.960 0.000 0.000 0.209 304 G C 0.906 176.012 174.900 0.343 0.000 1.165 304 G CA 0.042 45.158 45.100 0.028 0.000 0.776 304 G HN 0.569 nan 8.290 nan 0.000 0.541 305 W N -0.916 120.448 121.300 0.105 0.000 2.942 305 W HA 0.186 4.846 4.660 0.000 0.000 0.260 305 W C 2.211 178.807 176.519 0.129 0.000 1.101 305 W CA -0.477 56.932 57.345 0.107 0.000 1.436 305 W CB -1.214 28.308 29.460 0.102 0.000 0.883 305 W HN 0.247 nan 8.180 nan 0.000 0.646 306 C N -0.109 119.401 119.300 0.350 0.000 2.481 306 C HA 0.565 5.025 4.460 0.000 0.000 0.275 306 C C 1.930 177.076 174.990 0.260 0.000 1.419 306 C CA 1.121 60.335 59.018 0.327 0.000 1.773 306 C CB -0.799 27.062 27.740 0.203 0.000 1.862 306 C HN 0.501 nan 8.230 nan 0.000 0.530 307 G N -1.028 107.908 108.800 0.227 0.000 2.672 307 G HA2 0.459 4.419 3.960 0.000 0.000 0.197 307 G HA3 0.459 4.419 3.960 0.000 0.000 0.197 307 G C 0.641 175.713 174.900 0.288 0.000 0.995 307 G CA 0.451 45.705 45.100 0.258 0.000 0.754 307 G HN 2.200 nan 8.290 nan 0.000 0.505 308 G N -1.044 107.857 108.800 0.167 0.000 2.434 308 G HA2 0.244 4.204 3.960 0.000 0.000 0.671 308 G HA3 0.244 4.204 3.960 0.000 0.000 0.671 308 G C 0.510 175.444 174.900 0.057 0.000 1.280 308 G CA 0.015 45.184 45.100 0.116 0.000 0.975 308 G HN 1.431 nan 8.290 nan 0.000 0.510 309 L N 0.184 121.443 121.223 0.061 0.000 2.046 309 L HA 0.099 4.439 4.340 0.000 0.000 0.208 309 L C 2.956 179.795 176.870 -0.052 0.000 1.077 309 L CA 3.556 58.378 54.840 -0.029 0.000 0.747 309 L CB -1.010 40.933 42.059 -0.194 0.000 0.896 309 L HN 0.827 nan 8.230 nan 0.000 0.432 310 T N -0.947 113.618 114.554 0.017 0.000 2.699 310 T HA -0.191 4.159 4.350 0.000 0.000 0.268 310 T C 1.699 176.343 174.700 -0.093 0.000 1.036 310 T CA 2.099 64.180 62.100 -0.033 0.000 1.147 310 T CB -0.508 68.172 68.868 -0.313 0.000 0.862 310 T HN 0.466 nan 8.240 nan 0.000 0.446 311 T N 2.034 116.530 114.554 -0.096 0.000 2.812 311 T HA 0.052 4.402 4.350 0.000 0.000 0.264 311 T C 1.898 176.560 174.700 -0.064 0.000 1.042 311 T CA 0.600 62.696 62.100 -0.007 0.000 1.140 311 T CB -0.412 68.516 68.868 0.101 0.000 0.870 311 T HN 0.139 nan 8.240 nan 0.000 0.445 312 L N 1.687 122.880 121.223 -0.051 0.000 2.042 312 L HA -0.067 4.273 4.340 0.000 0.000 0.210 312 L C 2.356 179.200 176.870 -0.044 0.000 1.076 312 L CA 1.591 56.398 54.840 -0.056 0.000 0.749 312 L CB -0.769 41.317 42.059 0.045 0.000 0.893 312 L HN 0.070 nan 8.230 nan 0.000 0.432 313 V N -0.155 119.777 119.914 0.029 0.000 2.407 313 V HA -0.276 3.844 4.120 0.000 0.000 0.248 313 V C 2.480 178.487 176.094 -0.146 0.000 1.055 313 V CA 2.059 64.364 62.300 0.009 0.000 1.049 313 V CB -0.739 31.128 31.823 0.072 0.000 0.662 313 V HN 0.540 nan 8.190 nan 0.000 0.455 314 E N -0.027 120.112 120.200 -0.102 0.000 2.072 314 E HA -0.130 4.220 4.350 0.000 0.000 0.190 314 E C 2.194 178.698 176.600 -0.160 0.000 0.982 314 E CA 1.252 57.592 56.400 -0.101 0.000 0.803 314 E CB -0.174 29.500 29.700 -0.042 0.000 0.755 314 E HN 0.547 nan 8.360 nan 0.000 0.453 315 I N 1.412 121.853 120.570 -0.215 0.000 2.286 315 I HA -0.264 3.907 4.170 0.000 0.000 0.248 315 I C 2.567 178.503 176.117 -0.302 0.000 1.115 315 I CA 0.884 62.015 61.300 -0.282 0.000 1.392 315 I CB -0.317 37.380 38.000 -0.504 0.000 1.065 315 I HN 0.078 nan 8.210 nan 0.000 0.418 316 A N 0.804 123.371 122.820 -0.421 0.000 1.902 316 A HA -0.172 4.148 4.320 0.000 0.000 0.217 316 A C 2.548 179.878 177.584 -0.423 0.000 1.181 316 A CA 1.909 53.585 52.037 -0.601 0.000 0.623 316 A CB -0.774 17.380 19.000 -1.410 0.000 0.818 316 A HN 0.434 nan 8.150 nan 0.000 0.443 317 A N -0.490 122.133 122.820 -0.328 0.000 1.898 317 A HA 0.024 4.345 4.320 0.000 0.000 0.216 317 A C 2.119 179.613 177.584 -0.151 0.000 1.181 317 A CA 1.651 53.564 52.037 -0.206 0.000 0.620 317 A CB -0.618 18.295 19.000 -0.145 0.000 0.819 317 A HN 0.750 nan 8.150 nan 0.000 0.442 318 L N 0.030 121.169 121.223 -0.139 0.000 1.989 318 L HA -0.109 4.231 4.340 0.000 0.000 0.211 318 L C 2.614 179.425 176.870 -0.099 0.000 1.071 318 L CA 2.506 57.289 54.840 -0.095 0.000 0.749 318 L CB -0.968 41.049 42.059 -0.071 0.000 0.890 318 L HN 0.326 nan 8.230 nan 0.000 0.431 319 A N -0.592 122.150 122.820 -0.129 0.000 1.902 319 A HA -0.269 4.052 4.320 0.000 0.000 0.217 319 A C 2.479 179.993 177.584 -0.116 0.000 1.181 319 A CA 2.012 53.977 52.037 -0.120 0.000 0.623 319 A CB -0.702 18.210 19.000 -0.147 0.000 0.818 319 A HN 0.550 nan 8.150 nan 0.000 0.443 320 K N 0.400 120.716 120.400 -0.140 0.000 2.097 320 K HA -0.164 4.156 4.320 0.000 0.000 0.206 320 K C 2.245 178.796 176.600 -0.083 0.000 1.049 320 K CA 1.785 58.003 56.287 -0.116 0.000 0.933 320 K CB -0.214 32.205 32.500 -0.136 0.000 0.717 320 K HN 0.610 nan 8.250 nan 0.000 0.442 321 S N 0.315 115.968 115.700 -0.080 0.000 2.419 321 S HA -0.123 4.347 4.470 0.000 0.000 0.233 321 S C 1.624 176.194 174.600 -0.050 0.000 1.016 321 S CA 0.790 58.955 58.200 -0.058 0.000 0.974 321 S CB -0.216 62.951 63.200 -0.054 0.000 0.786 321 S HN 0.355 nan 8.310 nan 0.000 0.492 322 R N 0.583 121.050 120.500 -0.055 0.000 2.334 322 R HA 0.318 4.658 4.340 0.000 0.000 0.216 322 R C 1.326 177.599 176.300 -0.046 0.000 0.905 322 R CA 0.346 56.418 56.100 -0.047 0.000 1.064 322 R CB -0.057 30.214 30.300 -0.049 0.000 1.046 322 R HN 0.547 nan 8.270 nan 0.000 0.508 323 G N 1.534 110.304 108.800 -0.050 0.000 2.176 323 G HA2 -0.309 3.651 3.960 0.000 0.000 0.252 323 G HA3 -0.309 3.651 3.960 0.000 0.000 0.252 323 G C -0.128 174.741 174.900 -0.051 0.000 1.024 323 G CA 0.209 45.282 45.100 -0.045 0.000 0.755 323 G HN 0.363 nan 8.290 nan 0.000 0.507 324 Q N -1.260 118.500 119.800 -0.067 0.000 2.333 324 Q HA 0.807 5.147 4.340 0.000 0.000 0.266 324 Q C 0.389 176.329 176.000 -0.101 0.000 1.053 324 Q CA -1.021 54.735 55.803 -0.078 0.000 0.890 324 Q CB 1.547 30.237 28.738 -0.079 0.000 1.337 324 Q HN 0.313 nan 8.270 nan 0.000 0.474 325 L N 0.326 121.478 121.223 -0.118 0.000 2.352 325 L HA 0.648 4.988 4.340 0.000 0.000 0.269 325 L C -0.676 176.089 176.870 -0.174 0.000 1.034 325 L CA -1.072 53.675 54.840 -0.155 0.000 0.806 325 L CB 1.426 43.373 42.059 -0.187 0.000 1.244 325 L HN 0.249 nan 8.230 nan 0.000 0.447 326 V N 2.321 122.125 119.914 -0.183 0.000 2.483 326 V HA 0.396 4.516 4.120 0.000 0.000 0.297 326 V C -0.448 175.557 176.094 -0.149 0.000 1.027 326 V CA -0.510 61.695 62.300 -0.159 0.000 0.855 326 V CB 2.182 33.903 31.823 -0.170 0.000 0.995 326 V HN 0.438 nan 8.190 nan 0.000 0.424 327 V N 7.076 126.907 119.914 -0.138 0.000 2.385 327 V HA 0.338 4.458 4.120 0.000 0.000 0.277 327 V C -2.460 173.649 176.094 0.025 0.000 1.012 327 V CA -1.821 60.420 62.300 -0.098 0.000 0.832 327 V CB 1.610 33.337 31.823 -0.159 0.000 1.028 327 V HN 0.693 nan 8.190 nan 0.000 0.436 328 P HA -0.012 nan 4.420 nan 0.000 0.267 328 P C -0.323 177.042 177.300 0.108 0.000 1.201 328 P CA 0.169 63.315 63.100 0.075 0.000 0.775 328 P CB 0.290 32.029 31.700 0.065 0.000 0.854 329 H N 2.481 121.541 119.070 -0.017 0.000 2.668 329 H HA 0.239 4.795 4.556 0.000 0.000 0.303 329 H C 1.313 176.534 175.328 -0.178 0.000 1.074 329 H CA 0.759 56.763 56.048 -0.074 0.000 1.406 329 H CB -0.105 29.575 29.762 -0.138 0.000 1.442 329 H HN 0.705 nan 8.280 nan 0.000 0.482 330 G N 4.161 112.609 108.800 -0.587 0.000 2.698 330 G HA2 -0.438 3.522 3.960 0.000 0.000 0.337 330 G HA3 -0.438 3.522 3.960 0.000 0.000 0.337 330 G C 0.788 175.602 174.900 -0.143 0.000 1.286 330 G CA 1.971 46.788 45.100 -0.472 0.000 1.000 330 G HN 1.235 nan 8.290 nan 0.000 0.547 331 S N -1.885 113.817 115.700 0.004 0.000 2.691 331 S HA -0.245 4.225 4.470 0.000 0.000 0.262 331 S C 1.717 176.339 174.600 0.035 0.000 1.284 331 S CA 2.024 60.329 58.200 0.176 0.000 1.372 331 S CB -1.745 61.529 63.200 0.123 0.000 1.693 331 S HN 2.712 nan 8.310 nan 0.000 0.647 332 S N -0.347 115.176 115.700 -0.294 0.000 3.711 332 S HA -0.371 4.099 4.470 0.000 0.000 0.625 332 S C 1.483 175.504 174.600 -0.965 0.000 2.458 332 S CA 3.429 61.326 58.200 -0.505 0.000 4.059 332 S CB -1.317 61.728 63.200 -0.259 0.000 0.257 332 S HN 1.811 nan 8.310 nan 0.000 0.974 333 V N 0.042 119.593 119.914 -0.604 0.000 2.568 333 V HA -0.107 4.013 4.120 0.000 0.000 0.253 333 V C 1.959 177.912 176.094 -0.234 0.000 1.072 333 V CA 2.678 64.794 62.300 -0.307 0.000 1.084 333 V CB -1.628 30.118 31.823 -0.129 0.000 0.676 333 V HN 0.739 nan 8.190 nan 0.000 0.469 334 Y N 1.214 121.374 120.300 -0.232 0.000 2.352 334 Y HA -0.032 4.518 4.550 0.000 0.000 0.292 334 Y C 3.077 178.911 175.900 -0.111 0.000 1.136 334 Y CA 1.355 59.195 58.100 -0.434 0.000 1.227 334 Y CB -0.863 37.315 38.460 -0.469 0.000 0.991 334 Y HN 0.404 nan 8.280 nan 0.000 0.545 335 S N -1.305 114.388 115.700 -0.012 0.000 2.412 335 S HA -0.096 4.374 4.470 0.000 0.000 0.223 335 S C 1.678 176.317 174.600 0.064 0.000 1.048 335 S CA 0.656 58.868 58.200 0.020 0.000 0.954 335 S CB -0.476 62.736 63.200 0.021 0.000 0.840 335 S HN 0.592 nan 8.310 nan 0.000 0.503 336 H N 0.296 119.407 119.070 0.069 0.000 2.289 336 H HA -0.136 4.421 4.556 0.000 0.000 0.294 336 H C 2.111 177.373 175.328 -0.110 0.000 1.095 336 H CA 2.013 58.053 56.048 -0.014 0.000 1.256 336 H CB -0.386 29.390 29.762 0.024 0.000 1.359 336 H HN 0.493 nan 8.280 nan 0.000 0.487 337 H N -0.168 118.996 119.070 0.156 0.000 2.456 337 H HA -0.033 4.524 4.556 0.000 0.000 0.296 337 H C 2.257 177.545 175.328 -0.067 0.000 1.079 337 H CA 0.856 56.968 56.048 0.107 0.000 1.322 337 H CB 0.124 30.013 29.762 0.212 0.000 1.388 337 H HN 0.471 nan 8.280 nan 0.000 0.538 338 A N 0.758 123.532 122.820 -0.076 0.000 1.862 338 A HA -0.058 4.262 4.320 0.000 0.000 0.211 338 A C 2.635 179.569 177.584 -1.084 0.000 1.220 338 A CA 1.209 52.950 52.037 -0.492 0.000 0.616 338 A CB -0.897 17.898 19.000 -0.342 0.000 0.878 338 A HN 0.255 nan 8.150 nan 0.000 0.453 339 V N -1.373 118.100 119.914 -0.736 0.000 2.720 339 V HA -0.140 3.980 4.120 0.000 0.000 0.256 339 V C 2.088 177.948 176.094 -0.390 0.000 1.082 339 V CA 1.911 63.852 62.300 -0.598 0.000 1.101 339 V CB -0.822 30.894 31.823 -0.178 0.000 0.693 339 V HN 0.469 nan 8.190 nan 0.000 0.479 340 I N 1.933 122.297 120.570 -0.343 0.000 2.916 340 I HA -0.132 4.038 4.170 0.000 0.000 0.267 340 I C 2.184 178.169 176.117 -0.221 0.000 1.263 340 I CA 1.656 62.784 61.300 -0.287 0.000 1.471 340 I CB 0.001 37.767 38.000 -0.390 0.000 1.089 340 I HN 0.657 nan 8.210 nan 0.000 0.468 341 T N -2.591 111.806 114.554 -0.262 0.000 3.069 341 T HA 0.160 4.510 4.350 0.000 0.000 0.252 341 T C 0.268 175.019 174.700 0.085 0.000 1.053 341 T CA -0.333 61.709 62.100 -0.097 0.000 0.964 341 T CB -0.230 68.596 68.868 -0.069 0.000 1.005 341 T HN -0.053 nan 8.240 nan 0.000 0.532 342 F N 3.493 123.411 119.950 -0.054 0.000 2.405 342 F HA 0.407 4.934 4.527 0.000 0.000 0.355 342 F C 1.938 177.697 175.800 -0.068 0.000 1.121 342 F CA -1.731 56.230 58.000 -0.064 0.000 1.112 342 F CB 1.188 40.139 39.000 -0.082 0.000 1.126 342 F HN 0.163 nan 8.300 nan 0.000 0.481 343 T N -1.717 112.914 114.554 0.129 0.000 2.915 343 T HA -0.180 4.170 4.350 0.000 0.000 0.269 343 T C 1.010 175.721 174.700 0.018 0.000 1.071 343 T CA 1.196 63.324 62.100 0.048 0.000 1.132 343 T CB -0.316 68.566 68.868 0.022 0.000 0.878 343 T HN 0.496 nan 8.240 nan 0.000 0.479 344 N N 0.855 119.556 118.700 0.001 0.000 2.327 344 N HA 0.072 4.812 4.740 0.000 0.000 0.231 344 N C -0.631 174.831 175.510 -0.079 0.000 1.130 344 N CA -0.300 52.717 53.050 -0.054 0.000 0.845 344 N CB 0.075 38.502 38.487 -0.100 0.000 1.073 344 N HN 0.251 nan 8.380 nan 0.000 0.496 345 T N 2.086 116.620 114.554 -0.035 0.000 3.410 345 T HA 0.252 4.602 4.350 0.000 0.000 0.328 345 T C -1.970 172.641 174.700 -0.148 0.000 1.567 345 T CA -0.902 61.129 62.100 -0.114 0.000 1.626 345 T CB 1.911 70.801 68.868 0.038 0.000 0.939 345 T HN 0.091 nan 8.240 nan 0.000 0.656 346 P HA 0.027 nan 4.420 nan 0.000 0.230 346 P C -0.009 177.378 177.300 0.143 0.000 1.158 346 P CA 0.650 63.756 63.100 0.010 0.000 0.769 346 P CB -0.125 31.661 31.700 0.144 0.000 0.807 347 F N -3.510 116.493 119.950 0.088 0.000 2.713 347 F HA 0.722 5.249 4.527 0.000 0.000 0.311 347 F C -0.804 175.029 175.800 0.055 0.000 1.141 347 F CA -1.306 56.739 58.000 0.074 0.000 0.939 347 F CB 0.504 39.682 39.000 0.296 0.000 1.325 347 F HN -0.449 nan 8.300 nan 0.000 0.453 348 S N -0.492 115.288 115.700 0.132 0.000 2.704 348 S HA 0.506 4.976 4.470 0.000 0.000 0.296 348 S C -1.578 173.135 174.600 0.188 0.000 1.138 348 S CA -0.918 57.307 58.200 0.042 0.000 0.875 348 S CB 2.163 65.169 63.200 -0.324 0.000 1.151 348 S HN 0.817 nan 8.310 nan 0.000 0.500 349 E N 0.398 120.665 120.200 0.113 0.000 2.204 349 E HA 0.484 4.835 4.350 0.000 0.000 0.276 349 E C -1.806 174.856 176.600 0.103 0.000 0.974 349 E CA -0.495 55.720 56.400 -0.308 0.000 0.815 349 E CB 0.862 30.362 29.700 -0.334 0.000 1.119 349 E HN 0.452 nan 8.360 nan 0.000 0.393 350 F N 5.937 125.759 119.950 -0.213 0.000 2.434 350 F HA 0.316 4.843 4.527 0.000 0.000 0.355 350 F C -1.574 174.059 175.800 -0.280 0.000 1.115 350 F CA -1.083 56.797 58.000 -0.199 0.000 1.010 350 F CB 0.995 39.863 39.000 -0.221 0.000 1.234 350 F HN 0.406 nan 8.300 nan 0.000 0.439 351 L N 7.388 128.190 121.223 -0.702 0.000 2.283 351 L HA 0.373 4.713 4.340 0.000 0.000 0.287 351 L C -0.305 176.286 176.870 -0.465 0.000 1.073 351 L CA -0.319 54.246 54.840 -0.457 0.000 0.822 351 L CB 0.403 42.194 42.059 -0.447 0.000 1.186 351 L HN 0.512 nan 8.230 nan 0.000 0.436 352 M N 4.527 124.022 119.600 -0.175 0.000 2.408 352 M HA -0.008 4.473 4.480 0.000 0.000 0.363 352 M C 1.248 177.766 176.300 0.363 0.000 1.636 352 M CA 0.599 55.923 55.300 0.040 0.000 1.029 352 M CB 0.039 32.617 32.600 -0.036 0.000 2.068 352 M HN 0.793 nan 8.290 nan 0.000 0.466 353 T N -1.282 113.401 114.554 0.214 0.000 3.044 353 T HA 0.051 4.401 4.350 0.000 0.000 0.250 353 T C 0.938 175.884 174.700 0.410 0.000 1.081 353 T CA -0.120 62.178 62.100 0.330 0.000 1.040 353 T CB 0.132 69.097 68.868 0.162 0.000 0.962 353 T HN 0.586 nan 8.240 nan 0.000 0.506 354 S N 2.833 118.694 115.700 0.269 0.000 2.516 354 S HA 0.195 4.665 4.470 0.000 0.000 0.282 354 S C -1.472 173.124 174.600 -0.006 0.000 1.286 354 S CA -1.233 57.051 58.200 0.141 0.000 1.066 354 S CB 0.888 64.159 63.200 0.118 0.000 0.884 354 S HN 0.033 nan 8.310 nan 0.000 0.491 355 P HA -0.141 nan 4.420 nan 0.000 0.216 355 P C 0.510 177.732 177.300 -0.131 0.000 1.154 355 P CA 1.403 64.170 63.100 -0.554 0.000 0.865 355 P CB 0.021 31.595 31.700 -0.210 0.000 0.789 356 D N -3.000 117.388 120.400 -0.021 0.000 2.462 356 D HA 0.043 4.683 4.640 0.000 0.000 0.221 356 D C -0.121 176.165 176.300 -0.024 0.000 1.173 356 D CA -0.590 53.421 54.000 0.018 0.000 0.831 356 D CB -1.275 39.531 40.800 0.009 0.000 1.001 356 D HN 0.069 nan 8.370 nan 0.000 0.499 357 C N 0.905 120.182 119.300 -0.039 0.000 4.356 357 C HA -0.160 4.300 4.460 0.000 0.000 0.296 357 C C 1.894 176.857 174.990 -0.044 0.000 1.424 357 C CA 0.964 59.917 59.018 -0.108 0.000 2.000 357 C CB -3.303 24.251 27.740 -0.310 0.000 1.262 357 C HN 0.623 nan 8.230 nan 0.000 0.789 358 S N -1.436 114.262 115.700 -0.003 0.000 2.511 358 S HA 0.297 4.767 4.470 0.000 0.000 0.214 358 S C 0.452 175.071 174.600 0.032 0.000 0.997 358 S CA 0.799 59.004 58.200 0.008 0.000 0.908 358 S CB 0.364 63.565 63.200 0.002 0.000 0.803 358 S HN 1.095 nan 8.310 nan 0.000 0.504 359 T N -0.926 113.662 114.554 0.056 0.000 2.887 359 T HA 0.643 4.994 4.350 0.000 0.000 0.292 359 T C -0.315 174.458 174.700 0.121 0.000 1.087 359 T CA -0.990 61.151 62.100 0.069 0.000 1.009 359 T CB 1.087 69.991 68.868 0.059 0.000 1.203 359 T HN 0.111 nan 8.240 nan 0.000 0.518 360 L N 1.255 122.538 121.223 0.099 0.000 2.934 360 L HA 0.354 4.694 4.340 0.000 0.000 0.233 360 L C 1.266 178.253 176.870 0.194 0.000 1.358 360 L CA -0.626 54.290 54.840 0.127 0.000 1.233 360 L CB -0.421 41.618 42.059 -0.032 0.000 1.594 360 L HN 0.575 nan 8.230 nan 0.000 0.439 361 R N 2.934 123.566 120.500 0.219 0.000 2.538 361 R HA 0.098 4.438 4.340 0.000 0.000 0.282 361 R C -2.049 174.408 176.300 0.262 0.000 1.009 361 R CA -1.189 55.027 56.100 0.193 0.000 1.063 361 R CB 0.513 30.915 30.300 0.169 0.000 0.945 361 R HN 0.032 nan 8.270 nan 0.000 0.414 362 P HA -0.095 nan 4.420 nan 0.000 0.266 362 P C -0.270 177.095 177.300 0.108 0.000 1.193 362 P CA 0.101 63.328 63.100 0.212 0.000 0.770 362 P CB 0.744 32.541 31.700 0.162 0.000 0.836 363 Q N 1.970 121.768 119.800 -0.003 0.000 2.133 363 Q HA -0.173 4.167 4.340 0.000 0.000 0.208 363 Q C 0.557 176.378 176.000 -0.298 0.000 0.991 363 Q CA 2.167 57.773 55.803 -0.329 0.000 0.867 363 Q CB -0.526 27.901 28.738 -0.519 0.000 0.911 363 Q HN 0.464 nan 8.270 nan 0.000 0.417 364 F N 0.125 120.104 119.950 0.048 0.000 2.772 364 F HA 0.270 4.797 4.527 0.000 0.000 0.302 364 F C -0.352 175.479 175.800 0.051 0.000 1.136 364 F CA -1.290 56.724 58.000 0.024 0.000 1.322 364 F CB -0.199 38.822 39.000 0.035 0.000 0.967 364 F HN -0.036 nan 8.300 nan 0.000 0.513 365 D N 2.808 123.331 120.400 0.205 0.000 2.533 365 D HA -0.013 4.628 4.640 0.000 0.000 0.236 365 D C -1.799 174.587 176.300 0.143 0.000 1.137 365 D CA -0.633 53.463 54.000 0.160 0.000 0.867 365 D CB 1.016 41.897 40.800 0.135 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 0.840 178.198 177.300 0.097 0.000 1.519 366 P CA -0.267 62.896 63.100 0.104 0.000 1.189 366 P CB 0.216 31.962 31.700 0.076 0.000 1.569 367 I N -0.125 120.513 120.570 0.113 0.000 2.614 367 I HA -0.034 4.136 4.170 0.000 0.000 0.258 367 I C 0.238 176.435 176.117 0.133 0.000 1.189 367 I CA 0.955 62.310 61.300 0.093 0.000 1.462 367 I CB -0.203 37.848 38.000 0.085 0.000 1.092 367 I HN -0.141 nan 8.210 nan 0.000 0.442 368 L N 1.160 122.496 121.223 0.189 0.000 2.287 368 L HA 0.364 4.704 4.340 0.000 0.000 0.287 368 L C -0.462 176.511 176.870 0.172 0.000 1.022 368 L CA -0.271 54.711 54.840 0.236 0.000 0.814 368 L CB 1.127 43.350 42.059 0.274 0.000 1.217 368 L HN -0.075 nan 8.230 nan 0.000 0.420 369 L N 4.143 125.459 121.223 0.154 0.000 2.349 369 L HA 0.244 4.584 4.340 0.000 0.000 0.275 369 L C 0.296 177.241 176.870 0.125 0.000 1.115 369 L CA -0.417 54.489 54.840 0.110 0.000 0.820 369 L CB 0.341 42.444 42.059 0.074 0.000 1.135 369 L HN 0.661 nan 8.230 nan 0.000 0.445 370 D N 1.226 121.687 120.400 0.100 0.000 2.772 370 D HA -0.197 4.444 4.640 0.000 0.000 0.233 370 D C 0.309 176.677 176.300 0.114 0.000 1.143 370 D CA 0.874 54.932 54.000 0.096 0.000 0.700 370 D CB -0.559 40.297 40.800 0.094 0.000 1.076 370 D HN 0.677 nan 8.370 nan 0.000 0.430 371 E N 1.378 121.652 120.200 0.124 0.000 2.299 371 E HA 0.172 4.522 4.350 0.000 0.000 0.272 371 E C -1.926 174.746 176.600 0.120 0.000 1.043 371 E CA -1.285 55.197 56.400 0.137 0.000 0.895 371 E CB 0.831 30.626 29.700 0.159 0.000 1.011 371 E HN 0.030 nan 8.360 nan 0.000 0.432 372 P HA 0.033 nan 4.420 nan 0.000 0.272 372 P C -0.751 176.591 177.300 0.070 0.000 1.223 372 P CA -0.275 62.877 63.100 0.086 0.000 0.784 372 P CB 1.033 32.788 31.700 0.092 0.000 0.923 373 V N -1.820 118.078 119.914 -0.027 0.000 3.040 373 V HA 0.612 4.733 4.120 0.000 0.000 0.312 373 V C -2.891 173.020 176.094 -0.306 0.000 1.115 373 V CA -3.055 59.161 62.300 -0.140 0.000 0.998 373 V CB 1.145 32.908 31.823 -0.100 0.000 1.042 373 V HN 0.278 nan 8.190 nan 0.000 0.433 374 P HA 0.311 nan 4.420 nan 0.000 0.268 374 P C -0.842 176.212 177.300 -0.411 0.000 1.205 374 P CA 0.065 62.828 63.100 -0.560 0.000 0.771 374 P CB 0.785 31.964 31.700 -0.867 0.000 0.858 375 V N 3.927 123.664 119.914 -0.295 0.000 2.378 375 V HA 0.261 4.381 4.120 0.000 0.000 0.288 375 V C 0.598 176.544 176.094 -0.247 0.000 1.016 375 V CA -0.352 61.809 62.300 -0.231 0.000 0.840 375 V CB 0.642 32.377 31.823 -0.146 0.000 0.994 375 V HN 0.767 nan 8.190 nan 0.000 0.431 376 N N 4.318 122.851 118.700 -0.279 0.000 2.735 376 N HA -0.197 4.544 4.740 0.000 0.000 0.248 376 N C 0.965 176.261 175.510 -0.357 0.000 1.083 376 N CA 1.743 54.633 53.050 -0.266 0.000 0.703 376 N CB -1.036 37.351 38.487 -0.166 0.000 1.005 376 N HN 1.680 nan 8.380 nan 0.000 0.550 377 G N -1.313 107.110 108.800 -0.629 0.000 2.155 377 G HA2 -0.343 3.618 3.960 0.000 0.000 0.257 377 G HA3 -0.343 3.618 3.960 0.000 0.000 0.257 377 G C 0.114 174.873 174.900 -0.236 0.000 0.983 377 G CA 0.833 45.452 45.100 -0.801 0.000 0.676 377 G HN 0.782 nan 8.290 nan 0.000 0.528 378 R N -1.281 119.126 120.500 -0.155 0.000 2.774 378 R HA 0.776 5.116 4.340 0.000 0.000 0.272 378 R C -0.675 175.636 176.300 0.018 0.000 1.000 378 R CA -0.955 55.173 56.100 0.046 0.000 0.906 378 R CB 1.676 31.965 30.300 -0.018 0.000 1.227 378 R HN 0.135 nan 8.270 nan 0.000 0.468 379 I N 1.615 122.244 120.570 0.097 0.000 2.439 379 I HA 0.225 4.395 4.170 0.000 0.000 0.283 379 I C -0.277 175.815 176.117 -0.041 0.000 1.023 379 I CA -0.689 60.612 61.300 0.001 0.000 1.100 379 I CB 1.418 39.392 38.000 -0.044 0.000 1.238 379 I HN 0.496 nan 8.210 nan 0.000 0.445 380 H N 6.851 125.860 119.070 -0.101 0.000 2.707 380 H HA 0.084 4.640 4.556 0.000 0.000 0.359 380 H C 0.817 176.055 175.328 -0.150 0.000 1.113 380 H CA 0.385 56.366 56.048 -0.111 0.000 1.422 380 H CB 1.547 31.260 29.762 -0.081 0.000 1.443 380 H HN 0.682 nan 8.280 nan 0.000 0.591 381 K N 1.336 121.382 120.400 -0.589 0.000 2.211 381 K HA -0.156 4.164 4.320 0.000 0.000 0.204 381 K C 1.766 178.280 176.600 -0.144 0.000 1.047 381 K CA 1.678 57.685 56.287 -0.467 0.000 0.935 381 K CB -0.084 32.080 32.500 -0.561 0.000 0.728 381 K HN 0.461 nan 8.250 nan 0.000 0.452 382 S N 0.987 116.788 115.700 0.168 0.000 2.419 382 S HA -0.086 4.384 4.470 0.000 0.000 0.233 382 S C 2.027 176.702 174.600 0.125 0.000 1.016 382 S CA 1.002 59.327 58.200 0.208 0.000 0.974 382 S CB -0.580 62.773 63.200 0.255 0.000 0.786 382 S HN 0.164 nan 8.310 nan 0.000 0.492 383 V N 1.824 121.793 119.914 0.091 0.000 2.626 383 V HA -0.003 4.118 4.120 0.000 0.000 0.252 383 V C 2.049 178.185 176.094 0.070 0.000 1.067 383 V CA 1.364 63.698 62.300 0.058 0.000 1.081 383 V CB -0.785 31.053 31.823 0.025 0.000 0.686 383 V HN 0.548 nan 8.190 nan 0.000 0.468 384 L N -0.701 120.540 121.223 0.030 0.000 2.611 384 L HA 0.167 4.507 4.340 0.000 0.000 0.229 384 L C 0.376 177.422 176.870 0.294 0.000 1.137 384 L CA 0.094 54.980 54.840 0.077 0.000 0.901 384 L CB -0.252 41.628 42.059 -0.299 0.000 1.098 384 L HN 0.206 nan 8.230 nan 0.000 0.456 385 D N 2.558 123.102 120.400 0.239 0.000 2.767 385 D HA 0.164 4.804 4.640 0.000 0.000 0.231 385 D C 0.132 176.521 176.300 0.150 0.000 1.105 385 D CA 0.562 54.695 54.000 0.221 0.000 1.024 385 D CB 0.151 41.050 40.800 0.165 0.000 1.123 385 D HN 0.279 nan 8.370 nan 0.000 0.470 386 K N 0.515 121.019 120.400 0.174 0.000 2.512 386 K HA 0.430 4.750 4.320 0.000 0.000 0.263 386 K C -2.774 173.873 176.600 0.079 0.000 0.966 386 K CA -2.049 54.308 56.287 0.117 0.000 0.851 386 K CB 2.462 35.042 32.500 0.133 0.000 1.395 386 K HN -0.167 nan 8.250 nan 0.000 0.440 387 P HA -0.035 nan 4.420 nan 0.000 0.266 387 P C 0.475 177.737 177.300 -0.062 0.000 1.195 387 P CA 0.864 63.949 63.100 -0.024 0.000 0.768 387 P CB 0.562 32.259 31.700 -0.005 0.000 0.838 388 G N 2.338 111.040 108.800 -0.164 0.000 2.583 388 G HA2 -0.337 3.623 3.960 0.000 0.000 0.292 388 G HA3 -0.337 3.623 3.960 0.000 0.000 0.292 388 G C 0.340 174.887 174.900 -0.588 0.000 1.203 388 G CA 0.100 45.017 45.100 -0.305 0.000 0.987 388 G HN 0.421 nan 8.290 nan 0.000 0.554 389 F N 3.108 122.904 119.950 -0.255 0.000 2.692 389 F HA 0.425 4.953 4.527 0.000 0.000 0.303 389 F C 2.191 177.900 175.800 -0.152 0.000 1.114 389 F CA 1.112 58.844 58.000 -0.445 0.000 1.361 389 F CB 0.236 39.068 39.000 -0.279 0.000 1.063 389 F HN 1.525 nan 8.300 nan 0.000 0.550 390 G N 0.828 109.669 108.800 0.069 0.000 2.166 390 G HA2 -0.243 3.717 3.960 0.000 0.000 0.260 390 G HA3 -0.243 3.717 3.960 0.000 0.000 0.260 390 G C 0.170 175.172 174.900 0.169 0.000 0.986 390 G CA 0.493 45.685 45.100 0.154 0.000 0.683 390 G HN 0.521 nan 8.290 nan 0.000 0.527 391 V N -4.519 115.506 119.914 0.185 0.000 3.155 391 V HA 0.965 5.085 4.120 0.000 0.000 0.313 391 V C -0.234 176.093 176.094 0.388 0.000 1.162 391 V CA -1.401 61.042 62.300 0.237 0.000 1.048 391 V CB 2.101 34.056 31.823 0.219 0.000 1.092 391 V HN 0.240 nan 8.190 nan 0.000 0.447 392 E N 0.551 120.971 120.200 0.367 0.000 2.312 392 E HA 0.548 4.898 4.350 0.000 0.000 0.267 392 E C -1.585 175.071 176.600 0.093 0.000 0.894 392 E CA -1.070 55.508 56.400 0.298 0.000 0.773 392 E CB 2.639 32.410 29.700 0.118 0.000 1.241 392 E HN 0.712 nan 8.360 nan 0.000 0.432 393 L N 2.769 123.690 121.223 -0.503 0.000 2.360 393 L HA 0.159 4.500 4.340 0.000 0.000 0.276 393 L C -0.211 176.477 176.870 -0.303 0.000 1.121 393 L CA -0.099 54.317 54.840 -0.707 0.000 0.845 393 L CB 0.216 41.564 42.059 -1.184 0.000 1.143 393 L HN 0.371 nan 8.230 nan 0.000 0.452 394 N N 4.403 123.003 118.700 -0.167 0.000 2.508 394 N HA 0.093 4.833 4.740 0.000 0.000 0.253 394 N C 0.492 175.908 175.510 -0.157 0.000 1.145 394 N CA 0.259 53.245 53.050 -0.107 0.000 0.973 394 N CB 0.155 38.623 38.487 -0.031 0.000 1.305 394 N HN 0.616 nan 8.380 nan 0.000 0.506 395 R N 1.424 121.812 120.500 -0.187 0.000 2.328 395 R HA 0.038 4.378 4.340 0.000 0.000 0.200 395 R C -0.010 176.204 176.300 -0.144 0.000 0.983 395 R CA 0.179 56.149 56.100 -0.216 0.000 1.062 395 R CB 0.394 30.546 30.300 -0.248 0.000 0.956 395 R HN 0.452 nan 8.270 nan 0.000 0.479 396 D N -0.060 120.282 120.400 -0.098 0.000 2.347 396 D HA -0.016 4.624 4.640 0.000 0.000 0.213 396 D C 0.265 176.535 176.300 -0.051 0.000 0.985 396 D CA 0.397 54.356 54.000 -0.068 0.000 0.879 396 D CB 0.114 40.887 40.800 -0.045 0.000 0.919 396 D HN 0.142 nan 8.370 nan 0.000 0.526 397 C N 0.370 119.638 119.300 -0.053 0.000 2.604 397 C HA 0.094 4.555 4.460 0.000 0.000 0.396 397 C C 1.284 176.277 174.990 0.004 0.000 1.282 397 C CA -0.688 58.319 59.018 -0.019 0.000 2.292 397 C CB -0.141 27.582 27.740 -0.029 0.000 2.633 397 C HN 0.368 nan 8.230 nan 0.000 0.620 398 H N 2.104 121.121 119.070 -0.090 0.000 2.998 398 H HA 0.259 4.815 4.556 0.000 0.000 0.241 398 H C -0.443 174.795 175.328 -0.150 0.000 1.852 398 H CA -0.832 55.153 56.048 -0.106 0.000 1.419 398 H CB -0.292 29.423 29.762 -0.078 0.000 1.793 398 H HN 0.423 nan 8.280 nan 0.000 0.553 399 L N 4.094 125.285 121.223 -0.053 0.000 2.490 399 L HA 0.024 4.365 4.340 0.000 0.000 0.274 399 L C 0.218 176.999 176.870 -0.148 0.000 1.201 399 L CA 0.703 55.440 54.840 -0.173 0.000 0.869 399 L CB 0.480 42.334 42.059 -0.342 0.000 1.123 399 L HN 0.443 nan 8.230 nan 0.000 0.484 400 K N 3.617 123.821 120.400 -0.328 0.000 2.207 400 K HA 0.436 4.756 4.320 0.000 0.000 0.255 400 K C -0.415 176.161 176.600 -0.040 0.000 0.941 400 K CA -0.618 55.445 56.287 -0.373 0.000 0.825 400 K CB 1.946 33.842 32.500 -1.007 0.000 1.119 400 K HN 0.399 nan 8.250 nan 0.000 0.430 401 R N 4.190 124.723 120.500 0.055 0.000 2.396 401 R HA 0.188 4.528 4.340 0.000 0.000 0.292 401 R C -1.533 174.745 176.300 -0.036 0.000 1.240 401 R CA -1.358 54.732 56.100 -0.017 0.000 1.270 401 R CB 0.590 30.846 30.300 -0.073 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 -0.646 176.313 177.300 -0.568 0.000 1.150 402 P CA 1.115 64.057 63.100 -0.263 0.000 0.800 402 P CB 0.301 31.851 31.700 -0.250 0.000 0.787 403 Y N -1.434 118.888 120.300 0.036 0.000 2.576 403 Y HA 0.552 5.103 4.550 0.000 0.000 0.346 403 Y C 0.537 176.413 175.900 -0.040 0.000 1.018 403 Y CA -0.768 57.330 58.100 -0.003 0.000 1.050 403 Y CB 1.926 40.373 38.460 -0.022 0.000 1.280 403 Y HN -0.291 nan 8.280 nan 0.000 0.474 404 S N 0.582 116.371 115.700 0.148 0.000 2.651 404 S HA 0.643 5.113 4.470 0.000 0.000 0.279 404 S C -1.524 173.145 174.600 0.115 0.000 1.148 404 S CA -0.884 57.349 58.200 0.056 0.000 0.837 404 S CB 2.175 65.359 63.200 -0.027 0.000 1.138 404 S HN 0.843 nan 8.310 nan 0.000 0.478 405 H N 0.000 119.039 119.070 -0.052 0.000 2.539 405 H HA 0.000 4.556 4.556 0.000 0.000 0.296 405 H CA 0.000 56.017 56.048 -0.052 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