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_C 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 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 E N 1.996 122.199 120.200 0.005 0.000 2.404 2 E HA 0.215 4.565 4.350 0.000 0.000 0.261 2 E C -0.594 176.010 176.600 0.007 0.000 1.074 2 E CA -0.013 56.390 56.400 0.005 0.000 0.917 2 E CB 0.441 30.143 29.700 0.004 0.000 0.965 2 E HN 0.437 nan 8.360 nan 0.000 0.433 3 N N 1.759 120.463 118.700 0.007 0.000 2.492 3 N HA 0.073 4.813 4.740 0.000 0.000 0.260 3 N C 0.518 176.034 175.510 0.010 0.000 1.215 3 N CA -0.058 52.997 53.050 0.008 0.000 0.923 3 N CB 0.523 39.015 38.487 0.008 0.000 1.092 3 N HN 0.402 nan 8.380 nan 0.000 0.448 4 I N -1.374 119.204 120.570 0.013 0.000 2.938 4 I HA 0.126 4.296 4.170 0.000 0.000 0.285 4 I C 1.007 177.134 176.117 0.016 0.000 1.182 4 I CA -0.635 60.675 61.300 0.016 0.000 1.388 4 I CB 0.490 38.504 38.000 0.023 0.000 1.390 4 I HN 0.393 nan 8.210 nan 0.000 0.600 5 M N 4.539 124.150 119.600 0.017 0.000 2.251 5 M HA 0.090 4.570 4.480 0.000 0.000 0.343 5 M C 0.217 176.533 176.300 0.025 0.000 1.245 5 M CA 0.157 55.466 55.300 0.016 0.000 1.061 5 M CB 0.411 33.017 32.600 0.010 0.000 1.723 5 M HN 0.920 nan 8.290 nan 0.000 0.449 6 T N 4.404 118.971 114.554 0.022 0.000 2.869 6 T HA 0.543 4.893 4.350 0.000 0.000 0.295 6 T C -0.359 174.362 174.700 0.035 0.000 0.987 6 T CA -0.831 61.284 62.100 0.025 0.000 1.109 6 T CB 0.673 69.552 68.868 0.018 0.000 0.932 6 T HN 0.682 nan 8.240 nan 0.000 0.518 7 L N 4.405 125.653 121.223 0.042 0.000 2.365 7 L HA 0.556 4.896 4.340 0.000 0.000 0.273 7 L C -1.812 175.081 176.870 0.039 0.000 1.000 7 L CA -2.319 52.556 54.840 0.058 0.000 0.819 7 L CB 2.164 44.278 42.059 0.091 0.000 1.284 7 L HN 0.616 nan 8.230 nan 0.000 0.418 8 P HA 0.304 nan 4.420 nan 0.000 0.278 8 P C -1.187 176.122 177.300 0.015 0.000 1.258 8 P CA -0.663 62.451 63.100 0.024 0.000 0.811 8 P CB 1.250 32.967 31.700 0.029 0.000 1.063 9 K N 0.659 121.058 120.400 -0.001 0.000 2.090 9 K HA 0.455 4.775 4.320 0.000 0.000 0.249 9 K C 0.388 176.979 176.600 -0.015 0.000 0.995 9 K CA -0.922 55.357 56.287 -0.013 0.000 0.914 9 K CB 0.703 33.190 32.500 -0.021 0.000 1.057 9 K HN 0.460 nan 8.250 nan 0.000 0.462 10 I N 2.040 122.598 120.570 -0.019 0.000 2.416 10 I HA 0.030 4.200 4.170 0.000 0.000 0.288 10 I C 1.659 177.743 176.117 -0.055 0.000 1.051 10 I CA 0.180 61.472 61.300 -0.014 0.000 1.375 10 I CB 0.898 38.899 38.000 0.001 0.000 1.407 10 I HN 0.571 nan 8.210 nan 0.000 0.516 11 K N 5.101 125.440 120.400 -0.103 0.000 2.172 11 K HA 0.140 4.460 4.320 0.000 0.000 0.203 11 K C 0.192 176.554 176.600 -0.397 0.000 1.040 11 K CA 0.583 56.689 56.287 -0.302 0.000 0.974 11 K CB 0.456 32.704 32.500 -0.420 0.000 0.857 11 K HN 0.562 nan 8.250 nan 0.000 0.464 12 H N -0.936 118.169 119.070 0.059 0.000 2.928 12 H HA 0.370 4.926 4.556 0.000 0.000 0.371 12 H C -1.540 173.846 175.328 0.096 0.000 1.186 12 H CA -0.838 55.253 56.048 0.071 0.000 1.134 12 H CB 1.901 31.686 29.762 0.039 0.000 1.824 12 H HN -0.064 nan 8.280 nan 0.000 0.554 13 V N 2.706 122.781 119.914 0.268 0.000 2.577 13 V HA 0.530 4.650 4.120 0.000 0.000 0.303 13 V C -1.107 175.077 176.094 0.151 0.000 1.042 13 V CA -0.586 61.822 62.300 0.180 0.000 0.872 13 V CB 1.592 33.486 31.823 0.117 0.000 0.998 13 V HN 0.608 nan 8.190 nan 0.000 0.423 14 R N 4.274 124.794 120.500 0.033 0.000 2.750 14 R HA 0.890 5.230 4.340 0.000 0.000 0.281 14 R C -0.835 175.269 176.300 -0.328 0.000 0.972 14 R CA -0.449 55.499 56.100 -0.252 0.000 0.912 14 R CB 2.064 32.035 30.300 -0.547 0.000 1.187 14 R HN 0.884 nan 8.270 nan 0.000 0.464 15 A N 2.071 124.611 122.820 -0.466 0.000 2.393 15 A HA 0.818 5.138 4.320 0.000 0.000 0.306 15 A C -1.373 176.039 177.584 -0.288 0.000 1.050 15 A CA -0.681 51.242 52.037 -0.191 0.000 0.724 15 A CB 1.545 20.552 19.000 0.011 0.000 1.248 15 A HN 0.553 nan 8.150 nan 0.000 0.424 16 W N 0.776 122.166 121.300 0.149 0.000 3.017 16 W HA 0.696 5.356 4.660 0.000 0.000 0.341 16 W C -0.975 175.665 176.519 0.202 0.000 1.180 16 W CA -0.503 56.910 57.345 0.113 0.000 1.097 16 W CB 2.050 31.515 29.460 0.009 0.000 1.468 16 W HN 0.805 nan 8.180 nan 0.000 0.584 17 F N 0.768 120.884 119.950 0.277 0.000 2.645 17 F HA 0.807 5.334 4.527 0.000 0.000 0.310 17 F C -1.218 174.635 175.800 0.090 0.000 1.102 17 F CA -1.544 56.547 58.000 0.152 0.000 0.952 17 F CB 0.968 40.033 39.000 0.108 0.000 1.326 17 F HN 0.232 nan 8.300 nan 0.000 0.456 18 I N -0.119 120.576 120.570 0.209 0.000 2.994 18 I HA 0.979 5.149 4.170 0.000 0.000 0.306 18 I C 0.157 176.412 176.117 0.229 0.000 1.195 18 I CA -0.814 60.524 61.300 0.063 0.000 1.001 18 I CB 1.766 39.776 38.000 0.017 0.000 1.244 18 I HN 1.459 nan 8.210 nan 0.000 0.437 19 G N 2.144 111.042 108.800 0.164 0.000 2.697 19 G HA2 0.364 4.324 3.960 0.000 0.000 0.240 19 G HA3 0.364 4.324 3.960 0.000 0.000 0.240 19 G C 0.311 175.332 174.900 0.201 0.000 1.346 19 G CA 0.077 45.269 45.100 0.153 0.000 0.887 19 G HN 2.867 nan 8.290 nan 0.000 0.569 20 G N -2.669 106.197 108.800 0.110 0.000 2.795 20 G HA2 0.382 4.342 3.960 0.000 0.000 0.664 20 G HA3 0.382 4.342 3.960 0.000 0.000 0.664 20 G C 1.230 176.156 174.900 0.043 0.000 1.381 20 G CA 1.242 46.376 45.100 0.057 0.000 0.853 20 G HN 2.492 nan 8.290 nan 0.000 0.545 21 A N -0.962 121.857 122.820 -0.002 0.000 2.070 21 A HA 0.244 4.564 4.320 0.000 0.000 0.220 21 A C 2.337 179.931 177.584 0.016 0.000 1.159 21 A CA 3.002 55.038 52.037 -0.002 0.000 0.656 21 A CB -0.580 18.405 19.000 -0.024 0.000 0.800 21 A HN 2.370 nan 8.150 nan 0.000 0.453 22 T N -4.460 110.110 114.554 0.025 0.000 3.134 22 T HA 0.697 5.047 4.350 0.000 0.000 0.260 22 T C 0.397 175.219 174.700 0.204 0.000 1.027 22 T CA 0.496 62.643 62.100 0.078 0.000 0.913 22 T CB 0.124 69.007 68.868 0.025 0.000 1.046 22 T HN 0.663 nan 8.240 nan 0.000 0.553 23 A N 0.927 123.867 122.820 0.200 0.000 3.502 23 A HA 0.734 5.054 4.320 0.000 0.000 0.264 23 A C -1.091 176.546 177.584 0.088 0.000 1.099 23 A CA -0.850 51.285 52.037 0.163 0.000 0.690 23 A CB 0.549 19.698 19.000 0.248 0.000 1.449 23 A HN 0.327 nan 8.150 nan 0.000 0.700 24 E N 1.419 121.658 120.200 0.064 0.000 2.105 24 E HA 0.237 4.587 4.350 0.000 0.000 0.285 24 E C -0.636 175.997 176.600 0.055 0.000 1.055 24 E CA -0.550 55.883 56.400 0.055 0.000 0.843 24 E CB 0.398 30.129 29.700 0.051 0.000 1.067 24 E HN 0.289 nan 8.360 nan 0.000 0.398 25 K N 2.469 122.895 120.400 0.044 0.000 2.448 25 K HA 0.078 4.398 4.320 0.000 0.000 0.278 25 K C 0.761 177.381 176.600 0.033 0.000 1.009 25 K CA 0.911 57.218 56.287 0.034 0.000 0.995 25 K CB 0.882 33.395 32.500 0.020 0.000 0.917 25 K HN 0.906 nan 8.250 nan 0.000 0.481 26 G N 1.247 110.064 108.800 0.029 0.000 2.132 26 G HA2 -0.313 3.647 3.960 0.000 0.000 0.234 26 G HA3 -0.313 3.647 3.960 0.000 0.000 0.234 26 G C 0.866 175.793 174.900 0.044 0.000 0.989 26 G CA 0.413 45.530 45.100 0.030 0.000 0.676 26 G HN 0.660 nan 8.290 nan 0.000 0.522 27 A N -0.427 122.423 122.820 0.051 0.000 2.121 27 A HA 0.480 4.800 4.320 0.000 0.000 0.218 27 A C 2.904 180.525 177.584 0.063 0.000 1.154 27 A CA 2.043 54.114 52.037 0.058 0.000 0.679 27 A CB -0.585 18.453 19.000 0.064 0.000 0.795 27 A HN 2.653 nan 8.150 nan 0.000 0.458 28 G N -1.349 107.486 108.800 0.059 0.000 2.561 28 G HA2 0.107 4.067 3.960 0.000 0.000 0.289 28 G HA3 0.107 4.067 3.960 0.000 0.000 0.289 28 G C 1.517 176.465 174.900 0.081 0.000 1.169 28 G CA 1.145 46.286 45.100 0.067 0.000 0.980 28 G HN 2.330 nan 8.290 nan 0.000 0.550 29 G N -1.374 107.493 108.800 0.112 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 1.988 176.958 174.900 0.117 0.000 1.177 29 G CA 2.212 47.383 45.100 0.118 0.000 0.978 29 G HN 2.432 nan 8.290 nan 0.000 0.554 30 G N 0.026 108.791 108.800 -0.058 0.000 2.422 30 G HA2 0.114 4.074 3.960 0.000 0.000 0.218 30 G HA3 0.114 4.074 3.960 0.000 0.000 0.218 30 G C 0.727 175.553 174.900 -0.124 0.000 1.140 30 G CA 1.479 46.431 45.100 -0.247 0.000 0.775 30 G HN 0.857 nan 8.290 nan 0.000 0.545 31 D N -0.270 120.128 120.400 -0.004 0.000 2.402 31 D HA 0.179 4.819 4.640 0.000 0.000 0.235 31 D C 0.894 177.218 176.300 0.042 0.000 1.226 31 D CA -0.786 53.257 54.000 0.072 0.000 0.918 31 D CB 0.165 41.032 40.800 0.112 0.000 1.043 31 D HN 0.298 nan 8.370 nan 0.000 0.506 32 Y N 1.730 122.107 120.300 0.127 0.000 2.228 32 Y HA -0.219 4.331 4.550 0.000 0.000 0.285 32 Y C 1.733 177.447 175.900 -0.309 0.000 1.178 32 Y CA 1.433 59.463 58.100 -0.117 0.000 1.202 32 Y CB -0.479 37.841 38.460 -0.233 0.000 0.974 32 Y HN 0.630 nan 8.280 nan 0.000 0.527 33 H N -2.012 117.158 119.070 0.166 0.000 2.539 33 H HA 0.064 4.620 4.556 0.000 0.000 0.269 33 H C 0.223 175.492 175.328 -0.098 0.000 0.980 33 H CA 0.199 56.217 56.048 -0.051 0.000 1.152 33 H CB 0.123 29.852 29.762 -0.055 0.000 1.407 33 H HN 0.052 nan 8.280 nan 0.000 0.564 34 D N 1.802 122.224 120.400 0.038 0.000 2.619 34 D HA 0.028 4.668 4.640 0.000 0.000 0.224 34 D C -0.227 176.059 176.300 -0.024 0.000 1.133 34 D CA -0.159 53.849 54.000 0.013 0.000 1.017 34 D CB -0.056 40.772 40.800 0.046 0.000 1.077 34 D HN 0.211 nan 8.370 nan 0.000 0.503 35 Q N 0.036 119.785 119.800 -0.085 0.000 2.385 35 Q HA 0.616 4.956 4.340 0.000 0.000 0.262 35 Q C 0.720 176.706 176.000 -0.024 0.000 1.050 35 Q CA -1.018 54.731 55.803 -0.090 0.000 0.903 35 Q CB 0.922 29.462 28.738 -0.330 0.000 1.325 35 Q HN 0.320 nan 8.270 nan 0.000 0.485 36 G N -0.817 108.008 108.800 0.041 0.000 2.531 36 G HA2 0.513 4.473 3.960 0.000 0.000 0.253 36 G HA3 0.513 4.473 3.960 0.000 0.000 0.253 36 G C -0.087 174.846 174.900 0.056 0.000 1.439 36 G CA -0.064 45.066 45.100 0.050 0.000 1.056 36 G HN 0.486 nan 8.290 nan 0.000 0.555 37 G N -1.916 106.918 108.800 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 0.256 175.202 174.900 0.077 0.000 1.211 37 G CA -0.016 45.115 45.100 0.053 0.000 0.950 37 G HN 0.693 nan 8.290 nan 0.000 0.504 38 N N -0.522 118.218 118.700 0.067 0.000 2.725 38 N HA -0.171 4.569 4.740 0.000 0.000 0.249 38 N C -0.252 175.310 175.510 0.087 0.000 1.103 38 N CA 0.981 54.071 53.050 0.068 0.000 0.707 38 N CB -1.242 37.275 38.487 0.049 0.000 1.043 38 N HN 0.685 nan 8.380 nan 0.000 0.553 39 H N 0.499 119.575 119.070 0.010 0.000 2.467 39 H HA 0.082 4.638 4.556 0.000 0.000 0.326 39 H C 1.479 176.786 175.328 -0.035 0.000 1.094 39 H CA -0.440 55.601 56.048 -0.012 0.000 1.253 39 H CB 0.423 30.125 29.762 -0.100 0.000 1.439 39 H HN 0.351 nan 8.280 nan 0.000 0.479 40 W N 5.444 126.820 121.300 0.127 0.000 2.350 40 W HA -0.141 4.519 4.660 0.000 0.000 0.289 40 W C 0.972 177.631 176.519 0.233 0.000 1.215 40 W CA 0.440 57.879 57.345 0.157 0.000 1.236 40 W CB -0.839 28.673 29.460 0.088 0.000 1.130 40 W HN 0.545 nan 8.180 nan 0.000 0.541 41 I N 1.557 121.490 120.570 -1.061 0.000 3.083 41 I HA -0.198 3.972 4.170 0.000 0.000 0.273 41 I C 0.895 176.699 176.117 -0.522 0.000 1.297 41 I CA 1.803 62.323 61.300 -1.301 0.000 1.452 41 I CB -0.398 36.801 38.000 -1.334 0.000 1.078 41 I HN -0.125 nan 8.210 nan 0.000 0.484 42 D N -0.450 119.794 120.400 -0.259 0.000 2.540 42 D HA 0.014 4.654 4.640 0.000 0.000 0.229 42 D C -0.116 176.160 176.300 -0.040 0.000 1.250 42 D CA -0.170 53.729 54.000 -0.168 0.000 0.817 42 D CB 0.157 40.868 40.800 -0.148 0.000 1.060 42 D HN 0.048 nan 8.370 nan 0.000 0.508 43 D N 0.004 120.436 120.400 0.053 0.000 2.483 43 D HA 0.088 4.728 4.640 0.000 0.000 0.220 43 D C -0.340 176.110 176.300 0.250 0.000 1.173 43 D CA -0.090 53.998 54.000 0.145 0.000 0.964 43 D CB -0.659 40.255 40.800 0.190 0.000 1.046 43 D HN 0.263 nan 8.370 nan 0.000 0.517 44 H N 2.477 121.570 119.070 0.038 0.000 2.604 44 H HA -0.181 4.375 4.556 0.000 0.000 0.321 44 H C -0.421 174.947 175.328 0.066 0.000 1.132 44 H CA -0.040 56.012 56.048 0.007 0.000 1.129 44 H CB -0.848 28.854 29.762 -0.101 0.000 1.526 44 H HN 0.315 nan 8.280 nan 0.000 0.415 45 I N 1.179 121.781 120.570 0.054 0.000 2.441 45 I HA 0.259 4.429 4.170 0.000 0.000 0.287 45 I C 1.350 177.448 176.117 -0.032 0.000 1.049 45 I CA 0.305 61.579 61.300 -0.043 0.000 1.381 45 I CB 0.652 38.574 38.000 -0.130 0.000 1.409 45 I HN 0.494 nan 8.210 nan 0.000 0.523 46 A N 5.840 128.661 122.820 0.002 0.000 2.477 46 A HA 0.512 4.832 4.320 0.000 0.000 0.246 46 A C 0.569 178.260 177.584 0.178 0.000 1.078 46 A CA 0.127 52.215 52.037 0.085 0.000 0.770 46 A CB 0.002 19.073 19.000 0.117 0.000 1.011 46 A HN 0.906 nan 8.150 nan 0.000 0.494 47 T N -0.722 113.945 114.554 0.189 0.000 2.731 47 T HA 0.608 4.958 4.350 0.000 0.000 0.300 47 T C -2.708 172.057 174.700 0.109 0.000 1.283 47 T CA -1.116 61.154 62.100 0.283 0.000 1.005 47 T CB 1.239 70.311 68.868 0.340 0.000 1.420 47 T HN 0.119 nan 8.240 nan 0.000 0.503 48 P HA 0.112 nan 4.420 nan 0.000 0.228 48 P C 1.155 178.375 177.300 -0.134 0.000 1.151 48 P CA 0.750 63.798 63.100 -0.087 0.000 0.770 48 P CB 0.041 31.649 31.700 -0.153 0.000 0.786 49 M N -1.860 117.643 119.600 -0.163 0.000 2.414 49 M HA 0.089 4.569 4.480 0.000 0.000 0.251 49 M C 1.598 177.922 176.300 0.040 0.000 1.116 49 M CA 0.773 56.021 55.300 -0.088 0.000 1.056 49 M CB -0.963 31.400 32.600 -0.396 0.000 1.388 49 M HN -0.039 nan 8.290 nan 0.000 0.487 50 S N 1.164 116.865 115.700 0.003 0.000 2.547 50 S HA -0.130 4.340 4.470 0.000 0.000 0.235 50 S C 1.565 176.029 174.600 -0.227 0.000 0.980 50 S CA 0.733 58.934 58.200 0.001 0.000 0.941 50 S CB -0.680 62.551 63.200 0.052 0.000 0.763 50 S HN 0.643 nan 8.310 nan 0.000 0.532 51 K N -0.411 119.657 120.400 -0.553 0.000 2.432 51 K HA 0.013 4.333 4.320 0.000 0.000 0.196 51 K C -0.555 175.678 176.600 -0.611 0.000 1.038 51 K CA 0.238 55.870 56.287 -1.091 0.000 0.986 51 K CB -0.316 31.626 32.500 -0.931 0.000 0.782 51 K HN 0.399 nan 8.250 nan 0.000 0.485 52 Y N 1.998 122.210 120.300 -0.146 0.000 2.350 52 Y HA 0.241 4.791 4.550 0.000 0.000 0.340 52 Y C 1.499 177.372 175.900 -0.045 0.000 1.006 52 Y CA -1.354 56.727 58.100 -0.031 0.000 1.166 52 Y CB 1.402 39.945 38.460 0.139 0.000 1.168 52 Y HN -0.073 nan 8.280 nan 0.000 0.502 53 R N 1.205 121.761 120.500 0.093 0.000 2.113 53 R HA -0.218 4.122 4.340 0.000 0.000 0.244 53 R C 0.669 176.931 176.300 -0.063 0.000 1.142 53 R CA 2.327 58.441 56.100 0.023 0.000 0.953 53 R CB 0.043 30.356 30.300 0.022 0.000 0.860 53 R HN 0.759 nan 8.270 nan 0.000 0.438 54 D N -0.986 119.290 120.400 -0.206 0.000 2.348 54 D HA -0.128 4.512 4.640 0.000 0.000 0.216 54 D C 0.295 176.211 176.300 -0.640 0.000 0.970 54 D CA 1.062 54.772 54.000 -0.484 0.000 0.889 54 D CB 0.126 40.469 40.800 -0.760 0.000 0.912 54 D HN 0.413 nan 8.370 nan 0.000 0.524 55 Y N -0.266 120.087 120.300 0.087 0.000 2.682 55 Y HA 0.221 4.771 4.550 0.000 0.000 0.251 55 Y C 1.749 177.694 175.900 0.074 0.000 1.172 55 Y CA -0.708 57.463 58.100 0.120 0.000 1.186 55 Y CB 0.175 38.752 38.460 0.194 0.000 1.216 55 Y HN -0.099 nan 8.280 nan 0.000 0.540 56 E N 0.566 120.803 120.200 0.061 0.000 2.076 56 E HA -0.210 4.140 4.350 0.000 0.000 0.190 56 E C 1.933 178.371 176.600 -0.269 0.000 0.979 56 E CA 1.025 57.370 56.400 -0.091 0.000 0.807 56 E CB 0.327 29.977 29.700 -0.084 0.000 0.761 56 E HN 0.318 nan 8.360 nan 0.000 0.454 57 Q N 0.753 120.470 119.800 -0.139 0.000 2.123 57 Q HA 0.025 4.365 4.340 0.000 0.000 0.199 57 Q C 0.129 176.100 176.000 -0.049 0.000 0.966 57 Q CA 0.874 56.623 55.803 -0.090 0.000 0.845 57 Q CB 0.265 29.016 28.738 0.021 0.000 0.907 57 Q HN 0.083 nan 8.270 nan 0.000 0.439 58 S N -0.774 114.911 115.700 -0.023 0.000 2.561 58 S HA 0.430 4.900 4.470 0.000 0.000 0.303 58 S C 0.096 174.639 174.600 -0.095 0.000 1.110 58 S CA -0.776 57.392 58.200 -0.053 0.000 1.034 58 S CB 0.899 64.071 63.200 -0.046 0.000 1.010 58 S HN 0.366 nan 8.310 nan 0.000 0.482 59 R N 2.568 122.915 120.500 -0.254 0.000 2.115 59 R HA -0.026 4.314 4.340 0.000 0.000 0.226 59 R C 1.915 177.653 176.300 -0.938 0.000 1.100 59 R CA 1.143 56.852 56.100 -0.652 0.000 0.980 59 R CB -0.116 29.793 30.300 -0.651 0.000 0.875 59 R HN 0.723 nan 8.270 nan 0.000 0.445 60 Q N 0.308 119.820 119.800 -0.479 0.000 2.170 60 Q HA -0.145 4.195 4.340 0.000 0.000 0.203 60 Q C 2.222 178.064 176.000 -0.263 0.000 0.976 60 Q CA 1.936 57.527 55.803 -0.353 0.000 0.858 60 Q CB -0.053 28.570 28.738 -0.191 0.000 0.907 60 Q HN 0.357 nan 8.270 nan 0.000 0.433 61 S N 0.803 116.418 115.700 -0.142 0.000 2.400 61 S HA -0.170 4.300 4.470 0.000 0.000 0.232 61 S C 1.610 176.318 174.600 0.179 0.000 1.025 61 S CA 1.222 59.462 58.200 0.067 0.000 0.993 61 S CB -0.552 62.750 63.200 0.170 0.000 0.808 61 S HN 0.564 nan 8.310 nan 0.000 0.478 62 F N 0.759 120.739 119.950 0.050 0.000 2.765 62 F HA 0.625 5.152 4.527 0.000 0.000 0.302 62 F C 1.273 176.977 175.800 -0.160 0.000 1.111 62 F CA -0.625 57.238 58.000 -0.228 0.000 1.359 62 F CB -0.622 38.138 39.000 -0.401 0.000 1.097 62 F HN 0.325 nan 8.300 nan 0.000 0.577 63 G N 1.668 110.320 108.800 -0.248 0.000 2.167 63 G HA2 -0.275 3.685 3.960 0.000 0.000 0.194 63 G HA3 -0.275 3.685 3.960 0.000 0.000 0.194 63 G C 0.662 175.448 174.900 -0.190 0.000 1.027 63 G CA 0.146 45.159 45.100 -0.146 0.000 0.717 63 G HN 0.579 nan 8.290 nan 0.000 0.501 64 I N 0.473 120.736 120.570 -0.511 0.000 3.001 64 I HA -0.046 4.124 4.170 0.000 0.000 0.268 64 I C 1.696 177.739 176.117 -0.122 0.000 1.267 64 I CA 1.553 62.657 61.300 -0.326 0.000 1.472 64 I CB 0.062 37.672 38.000 -0.650 0.000 1.089 64 I HN 0.396 nan 8.210 nan 0.000 0.468 65 N N 0.032 118.659 118.700 -0.122 0.000 2.204 65 N HA -0.043 4.697 4.740 0.000 0.000 0.219 65 N C 1.241 176.741 175.510 -0.016 0.000 1.151 65 N CA 0.657 53.686 53.050 -0.035 0.000 0.867 65 N CB -0.505 37.950 38.487 -0.053 0.000 1.043 65 N HN 0.287 nan 8.380 nan 0.000 0.516 66 V N -1.711 118.187 119.914 -0.026 0.000 2.667 66 V HA 0.010 4.130 4.120 0.000 0.000 0.252 66 V C 1.891 177.970 176.094 -0.025 0.000 1.065 66 V CA 0.872 63.157 62.300 -0.024 0.000 1.083 66 V CB -0.728 31.076 31.823 -0.031 0.000 0.692 66 V HN 0.153 nan 8.190 nan 0.000 0.468 67 L N 0.978 122.194 121.223 -0.011 0.000 2.068 67 L HA 0.435 4.775 4.340 0.000 0.000 0.204 67 L C 1.762 178.635 176.870 0.005 0.000 1.076 67 L CA 1.035 55.863 54.840 -0.020 0.000 0.753 67 L CB -1.249 40.805 42.059 -0.009 0.000 0.910 67 L HN 0.663 nan 8.230 nan 0.000 0.439 68 G N -0.018 108.813 108.800 0.051 0.000 2.645 68 G HA2 -0.245 3.715 3.960 0.000 0.000 0.239 68 G HA3 -0.245 3.715 3.960 0.000 0.000 0.239 68 G C -0.220 174.745 174.900 0.108 0.000 1.331 68 G CA -0.308 44.848 45.100 0.094 0.000 0.890 68 G HN 0.124 nan 8.290 nan 0.000 0.572 69 T N 0.760 115.401 114.554 0.145 0.000 2.799 69 T HA 0.523 4.873 4.350 0.000 0.000 0.286 69 T C 0.117 174.930 174.700 0.188 0.000 0.973 69 T CA 0.047 62.225 62.100 0.129 0.000 1.035 69 T CB 1.532 70.456 68.868 0.094 0.000 0.932 69 T HN 1.057 nan 8.240 nan 0.000 0.469 70 L N 4.475 125.786 121.223 0.146 0.000 2.309 70 L HA 0.722 5.062 4.340 0.000 0.000 0.282 70 L C -1.317 175.660 176.870 0.179 0.000 1.036 70 L CA -0.426 54.526 54.840 0.186 0.000 0.806 70 L CB 0.628 42.771 42.059 0.139 0.000 1.220 70 L HN 0.543 nan 8.230 nan 0.000 0.429 71 I N 5.434 126.163 120.570 0.265 0.000 2.418 71 I HA 0.488 4.658 4.170 0.000 0.000 0.287 71 I C -0.849 175.495 176.117 0.377 0.000 1.008 71 I CA -0.394 61.094 61.300 0.313 0.000 1.104 71 I CB 2.053 40.257 38.000 0.339 0.000 1.264 71 I HN 0.274 nan 8.210 nan 0.000 0.438 72 V N 5.617 125.729 119.914 0.330 0.000 2.448 72 V HA 0.486 4.606 4.120 0.000 0.000 0.295 72 V C -0.332 175.996 176.094 0.390 0.000 1.025 72 V CA -0.625 61.854 62.300 0.297 0.000 0.859 72 V CB 1.829 33.760 31.823 0.181 0.000 0.988 72 V HN 0.732 nan 8.190 nan 0.000 0.431 73 E N 3.487 123.936 120.200 0.415 0.000 2.210 73 E HA 0.665 5.015 4.350 0.000 0.000 0.266 73 E C -1.815 174.968 176.600 0.304 0.000 0.883 73 E CA -0.499 56.163 56.400 0.437 0.000 0.761 73 E CB 2.299 32.344 29.700 0.575 0.000 1.156 73 E HN 0.463 nan 8.360 nan 0.000 0.412 74 V N 3.996 124.071 119.914 0.267 0.000 2.459 74 V HA 0.339 4.459 4.120 0.000 0.000 0.295 74 V C -0.287 175.927 176.094 0.199 0.000 1.029 74 V CA -0.652 61.770 62.300 0.204 0.000 0.874 74 V CB 1.582 33.501 31.823 0.159 0.000 0.985 74 V HN 0.708 nan 8.190 nan 0.000 0.438 75 E N 3.001 123.314 120.200 0.187 0.000 2.176 75 E HA 0.712 5.062 4.350 0.000 0.000 0.267 75 E C -0.356 176.304 176.600 0.100 0.000 0.893 75 E CA -0.561 55.940 56.400 0.168 0.000 0.761 75 E CB 1.867 31.702 29.700 0.225 0.000 1.133 75 E HN 0.854 nan 8.360 nan 0.000 0.409 76 A N 3.546 126.416 122.820 0.082 0.000 2.257 76 A HA 0.180 4.500 4.320 0.000 0.000 0.289 76 A C 0.888 178.484 177.584 0.019 0.000 1.095 76 A CA -0.374 51.689 52.037 0.043 0.000 0.836 76 A CB 0.518 19.552 19.000 0.056 0.000 1.111 76 A HN 0.824 nan 8.150 nan 0.000 0.497 77 E N 0.867 121.064 120.200 -0.005 0.000 2.265 77 E HA -0.166 4.184 4.350 0.000 0.000 0.196 77 E C 0.755 177.362 176.600 0.011 0.000 0.996 77 E CA 1.313 57.704 56.400 -0.015 0.000 0.832 77 E CB -0.137 29.551 29.700 -0.021 0.000 0.756 77 E HN 0.755 nan 8.360 nan 0.000 0.491 78 N N 0.044 118.759 118.700 0.025 0.000 2.314 78 N HA -0.025 4.715 4.740 0.000 0.000 0.200 78 N C 0.064 175.600 175.510 0.042 0.000 1.135 78 N CA 0.042 53.110 53.050 0.031 0.000 0.835 78 N CB 0.341 38.847 38.487 0.030 0.000 0.989 78 N HN -0.163 nan 8.380 nan 0.000 0.478 79 R N -1.596 118.935 120.500 0.053 0.000 3.922 79 R HA -0.182 4.159 4.340 0.000 0.000 0.447 79 R C -0.435 175.913 176.300 0.079 0.000 1.035 79 R CA 1.131 57.274 56.100 0.070 0.000 1.289 79 R CB -2.366 27.971 30.300 0.060 0.000 1.906 79 R HN 0.540 nan 8.270 nan 0.000 0.540 80 Q N 0.590 120.434 119.800 0.074 0.000 2.394 80 Q HA 0.387 4.727 4.340 0.000 0.000 0.248 80 Q C 0.474 176.542 176.000 0.112 0.000 0.992 80 Q CA 0.925 56.779 55.803 0.085 0.000 0.888 80 Q CB 1.102 29.885 28.738 0.074 0.000 1.257 80 Q HN 0.358 nan 8.270 nan 0.000 0.462 81 T N -2.063 112.572 114.554 0.134 0.000 2.916 81 T HA 0.831 5.181 4.350 0.000 0.000 0.292 81 T C -0.279 174.554 174.700 0.222 0.000 1.064 81 T CA -0.765 61.442 62.100 0.178 0.000 1.011 81 T CB 2.017 70.998 68.868 0.188 0.000 1.152 81 T HN 0.642 nan 8.240 nan 0.000 0.510 82 G N 0.477 109.439 108.800 0.271 0.000 2.659 82 G HA2 0.762 4.722 3.960 0.000 0.000 0.296 82 G HA3 0.762 4.722 3.960 0.000 0.000 0.296 82 G C -1.493 173.659 174.900 0.419 0.000 1.369 82 G CA -1.094 44.193 45.100 0.312 0.000 0.937 82 G HN 1.140 nan 8.290 nan 0.000 0.485 83 F N -0.607 119.479 119.950 0.225 0.000 2.779 83 F HA 0.922 5.449 4.527 0.000 0.000 0.316 83 F C -0.573 175.353 175.800 0.210 0.000 1.164 83 F CA -0.995 57.129 58.000 0.207 0.000 0.924 83 F CB 1.413 40.523 39.000 0.184 0.000 1.348 83 F HN 1.140 nan 8.300 nan 0.000 0.467 84 A N 0.763 123.577 122.820 -0.012 0.000 2.610 84 A HA 0.808 5.128 4.320 0.000 0.000 0.291 84 A C -1.600 175.946 177.584 -0.062 0.000 1.086 84 A CA -0.242 51.620 52.037 -0.293 0.000 0.677 84 A CB 1.281 20.004 19.000 -0.462 0.000 1.278 84 A HN 2.179 nan 8.150 nan 0.000 0.414 85 V N -1.956 117.797 119.914 -0.268 0.000 3.040 85 V HA 1.018 5.138 4.120 0.000 0.000 0.312 85 V C -0.256 175.645 176.094 -0.321 0.000 1.115 85 V CA 0.158 62.351 62.300 -0.178 0.000 0.998 85 V CB 1.308 33.031 31.823 -0.167 0.000 1.042 85 V HN 1.938 nan 8.190 nan 0.000 0.433 86 S N 0.813 116.428 115.700 -0.142 0.000 2.755 86 S HA 0.657 5.127 4.470 0.000 0.000 0.286 86 S C -0.770 173.887 174.600 0.095 0.000 1.207 86 S CA -0.034 58.159 58.200 -0.012 0.000 0.892 86 S CB 1.829 65.079 63.200 0.084 0.000 1.240 86 S HN 1.116 nan 8.310 nan 0.000 0.525 87 T N 1.762 116.459 114.554 0.239 0.000 2.770 87 T HA 0.752 5.102 4.350 0.000 0.000 0.297 87 T C 0.397 175.133 174.700 0.061 0.000 0.997 87 T CA 0.311 62.504 62.100 0.155 0.000 0.949 87 T CB 0.967 69.953 68.868 0.197 0.000 0.941 87 T HN 1.039 nan 8.240 nan 0.000 0.457 88 A N 2.410 125.263 122.820 0.054 0.000 2.031 88 A HA 0.594 4.914 4.320 0.000 0.000 0.159 88 A C 1.248 178.840 177.584 0.013 0.000 2.021 88 A CA 0.639 52.692 52.037 0.027 0.000 1.557 88 A CB -0.759 18.270 19.000 0.049 0.000 1.617 88 A HN 1.555 nan 8.150 nan 0.000 0.297 89 G N 0.455 109.286 108.800 0.053 0.000 2.596 89 G HA2 -0.415 3.545 3.960 0.000 0.000 0.295 89 G HA3 -0.415 3.545 3.960 0.000 0.000 0.295 89 G C 0.831 175.664 174.900 -0.112 0.000 1.240 89 G CA 1.464 46.566 45.100 0.003 0.000 0.985 89 G HN 0.998 nan 8.290 nan 0.000 0.555 90 E N -0.333 119.526 120.200 -0.568 0.000 2.070 90 E HA -0.143 4.207 4.350 0.000 0.000 0.197 90 E C 2.840 179.451 176.600 0.018 0.000 1.004 90 E CA 1.922 58.041 56.400 -0.468 0.000 0.805 90 E CB -0.195 29.066 29.700 -0.733 0.000 0.744 90 E HN 0.559 nan 8.360 nan 0.000 0.451 91 M N -0.369 119.214 119.600 -0.027 0.000 2.159 91 M HA -0.085 4.395 4.480 0.000 0.000 0.263 91 M C 2.328 178.693 176.300 0.108 0.000 1.063 91 M CA 1.429 56.752 55.300 0.038 0.000 1.110 91 M CB -0.227 32.347 32.600 -0.043 0.000 1.374 91 M HN 0.270 nan 8.290 nan 0.000 0.411 92 G N -0.475 108.378 108.800 0.088 0.000 2.422 92 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 92 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 92 G C 1.473 176.463 174.900 0.149 0.000 1.146 92 G CA 0.955 46.123 45.100 0.113 0.000 0.769 92 G HN 0.471 nan 8.290 nan 0.000 0.547 93 C N -0.287 119.135 119.300 0.203 0.000 2.425 93 C HA 0.031 4.491 4.460 0.000 0.000 0.277 93 C C 2.393 177.478 174.990 0.158 0.000 1.280 93 C CA 0.611 59.777 59.018 0.247 0.000 1.744 93 C CB -1.223 26.760 27.740 0.405 0.000 1.989 93 C HN 0.491 nan 8.230 nan 0.000 0.491 94 F N 1.757 121.642 119.950 -0.110 0.000 2.069 94 F HA -0.140 4.387 4.527 0.000 0.000 0.298 94 F C 2.198 177.838 175.800 -0.266 0.000 1.113 94 F CA 1.726 59.365 58.000 -0.602 0.000 1.214 94 F CB -0.272 38.389 39.000 -0.566 0.000 0.978 94 F HN 0.043 nan 8.300 nan 0.000 0.474 95 I N 0.091 120.797 120.570 0.226 0.000 2.163 95 I HA -0.259 3.911 4.170 0.000 0.000 0.243 95 I C 2.465 178.616 176.117 0.055 0.000 1.085 95 I CA 1.239 62.671 61.300 0.220 0.000 1.347 95 I CB -1.619 36.524 38.000 0.240 0.000 1.044 95 I HN 0.090 nan 8.210 nan 0.000 0.408 96 V N 0.851 120.772 119.914 0.013 0.000 2.270 96 V HA -0.195 3.925 4.120 0.000 0.000 0.245 96 V C 2.464 178.464 176.094 -0.157 0.000 1.043 96 V CA 1.608 63.886 62.300 -0.036 0.000 1.014 96 V CB -0.584 31.243 31.823 0.008 0.000 0.645 96 V HN 0.397 nan 8.190 nan 0.000 0.447 97 E N -0.071 120.013 120.200 -0.194 0.000 2.216 97 E HA -0.100 4.250 4.350 0.000 0.000 0.192 97 E C 1.777 178.124 176.600 -0.422 0.000 0.988 97 E CA 0.636 56.859 56.400 -0.295 0.000 0.834 97 E CB -0.022 29.638 29.700 -0.066 0.000 0.772 97 E HN 0.458 nan 8.360 nan 0.000 0.479 98 K N -0.741 119.367 120.400 -0.487 0.000 2.358 98 K HA 0.128 4.448 4.320 0.000 0.000 0.200 98 K C 1.117 177.552 176.600 -0.276 0.000 1.030 98 K CA 0.250 56.218 56.287 -0.533 0.000 1.097 98 K CB 0.835 32.671 32.500 -1.107 0.000 0.862 98 K HN 0.322 nan 8.250 nan 0.000 0.534 99 H N -0.820 118.088 119.070 -0.270 0.000 1.985 99 H HA 0.226 4.782 4.556 0.000 0.000 0.159 99 H C 1.573 176.842 175.328 -0.099 0.000 1.010 99 H CA -0.056 55.928 56.048 -0.107 0.000 1.075 99 H CB 0.411 30.223 29.762 0.083 0.000 0.963 99 H HN -0.148 nan 8.280 nan 0.000 0.330 100 L N 2.546 123.749 121.223 -0.033 0.000 2.191 100 L HA -0.177 4.163 4.340 0.000 0.000 0.212 100 L C 2.229 179.055 176.870 -0.074 0.000 1.103 100 L CA 1.153 55.988 54.840 -0.009 0.000 0.769 100 L CB -0.623 41.444 42.059 0.014 0.000 0.908 100 L HN 0.534 nan 8.230 nan 0.000 0.438 101 N N 2.240 120.825 118.700 -0.192 0.000 2.192 101 N HA -0.283 4.457 4.740 0.000 0.000 0.188 101 N C 1.788 177.164 175.510 -0.224 0.000 1.013 101 N CA 1.820 54.733 53.050 -0.229 0.000 0.863 101 N CB -0.558 37.621 38.487 -0.514 0.000 0.990 101 N HN 0.552 nan 8.380 nan 0.000 0.430 102 R N -0.420 119.852 120.500 -0.380 0.000 2.193 102 R HA -0.030 4.310 4.340 0.000 0.000 0.229 102 R C 0.940 176.964 176.300 -0.461 0.000 1.110 102 R CA 1.106 56.930 56.100 -0.460 0.000 0.988 102 R CB -0.560 29.373 30.300 -0.613 0.000 0.871 102 R HN 0.177 nan 8.270 nan 0.000 0.458 103 F N 0.483 120.408 119.950 -0.040 0.000 2.714 103 F HA 0.313 4.840 4.527 0.000 0.000 0.294 103 F C 1.852 177.629 175.800 -0.040 0.000 1.120 103 F CA -0.215 57.761 58.000 -0.041 0.000 1.398 103 F CB 0.026 38.989 39.000 -0.061 0.000 1.120 103 F HN -0.114 nan 8.300 nan 0.000 0.589 104 I N -0.423 120.200 120.570 0.089 0.000 2.364 104 I HA -0.040 4.130 4.170 0.000 0.000 0.241 104 I C 0.599 176.731 176.117 0.025 0.000 1.082 104 I CA 0.407 61.740 61.300 0.055 0.000 1.401 104 I CB -0.319 37.710 38.000 0.048 0.000 1.126 104 I HN -0.118 nan 8.210 nan 0.000 0.429 105 E N 1.254 121.463 120.200 0.014 0.000 2.376 105 E HA 0.232 4.582 4.350 0.000 0.000 0.266 105 E C 0.821 177.417 176.600 -0.008 0.000 1.009 105 E CA 0.716 57.122 56.400 0.010 0.000 0.902 105 E CB 0.491 30.213 29.700 0.036 0.000 0.972 105 E HN 0.498 nan 8.360 nan 0.000 0.439 106 G N 2.599 111.388 108.800 -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 0.300 175.189 174.900 -0.018 0.000 0.997 106 G CA -0.253 44.834 45.100 -0.021 0.000 0.623 106 G HN 0.344 nan 8.290 nan 0.000 0.514 107 K N 0.269 120.660 120.400 -0.015 0.000 2.120 107 K HA 0.500 4.821 4.320 0.000 0.000 0.245 107 K C 0.781 177.358 176.600 -0.039 0.000 1.024 107 K CA -0.165 56.107 56.287 -0.025 0.000 0.906 107 K CB 1.052 33.537 32.500 -0.026 0.000 1.051 107 K HN 0.387 nan 8.250 nan 0.000 0.491 108 C N 1.109 120.375 119.300 -0.056 0.000 2.604 108 C HA 0.103 4.563 4.460 0.000 0.000 0.396 108 C C 2.311 177.241 174.990 -0.100 0.000 1.282 108 C CA -0.544 58.437 59.018 -0.063 0.000 2.292 108 C CB -0.214 27.484 27.740 -0.071 0.000 2.633 108 C HN 0.609 nan 8.230 nan 0.000 0.620 109 V N 3.073 122.945 119.914 -0.070 0.000 2.867 109 V HA -0.038 4.082 4.120 0.000 0.000 0.260 109 V C 1.827 177.710 176.094 -0.352 0.000 1.099 109 V CA 2.250 64.497 62.300 -0.087 0.000 1.122 109 V CB -1.341 30.528 31.823 0.076 0.000 0.708 109 V HN 1.015 nan 8.190 nan 0.000 0.490 110 S N -0.829 114.602 115.700 -0.448 0.000 2.548 110 S HA 0.043 4.513 4.470 0.000 0.000 0.215 110 S C 0.866 175.110 174.600 -0.595 0.000 0.976 110 S CA 0.296 57.968 58.200 -0.880 0.000 0.908 110 S CB -0.406 62.444 63.200 -0.584 0.000 0.781 110 S HN 0.556 nan 8.310 nan 0.000 0.519 111 D N 1.952 122.135 120.400 -0.362 0.000 2.841 111 D HA 0.277 4.918 4.640 0.000 0.000 0.244 111 D C 1.130 177.274 176.300 -0.261 0.000 1.228 111 D CA -0.018 53.834 54.000 -0.248 0.000 0.872 111 D CB -0.251 40.464 40.800 -0.141 0.000 1.082 111 D HN 0.481 nan 8.370 nan 0.000 0.457 112 I N 0.095 120.415 120.570 -0.417 0.000 2.142 112 I HA -0.277 3.893 4.170 0.000 0.000 0.240 112 I C 2.266 178.266 176.117 -0.195 0.000 1.078 112 I CA 1.051 62.103 61.300 -0.412 0.000 1.343 112 I CB -0.067 37.418 38.000 -0.859 0.000 1.046 112 I HN -0.043 nan 8.210 nan 0.000 0.405 113 K N 0.369 120.676 120.400 -0.154 0.000 2.097 113 K HA -0.192 4.128 4.320 0.000 0.000 0.206 113 K C 2.078 178.689 176.600 0.017 0.000 1.049 113 K CA 1.180 57.460 56.287 -0.012 0.000 0.933 113 K CB -0.262 32.237 32.500 -0.001 0.000 0.717 113 K HN 0.146 nan 8.250 nan 0.000 0.442 114 L N 1.548 122.748 121.223 -0.039 0.000 2.005 114 L HA -0.126 4.214 4.340 0.000 0.000 0.207 114 L C 1.895 178.745 176.870 -0.033 0.000 1.072 114 L CA 1.559 56.379 54.840 -0.034 0.000 0.744 114 L CB -0.293 41.739 42.059 -0.046 0.000 0.895 114 L HN 0.111 nan 8.230 nan 0.000 0.433 115 I N -0.934 119.619 120.570 -0.029 0.000 2.208 115 I HA -0.342 3.828 4.170 0.000 0.000 0.245 115 I C 2.527 178.628 176.117 -0.027 0.000 1.097 115 I CA 1.561 62.853 61.300 -0.014 0.000 1.363 115 I CB -0.525 37.476 38.000 0.001 0.000 1.051 115 I HN 0.451 nan 8.210 nan 0.000 0.413 116 H N 0.860 119.886 119.070 -0.074 0.000 2.319 116 H HA -0.257 4.299 4.556 0.000 0.000 0.299 116 H C 1.881 177.155 175.328 -0.089 0.000 1.092 116 H CA 2.369 58.385 56.048 -0.054 0.000 1.302 116 H CB -0.185 29.577 29.762 -0.000 0.000 1.373 116 H HN 0.299 nan 8.280 nan 0.000 0.497 117 D N -0.679 119.686 120.400 -0.059 0.000 2.144 117 D HA -0.141 4.499 4.640 0.000 0.000 0.199 117 D C 2.060 178.215 176.300 -0.241 0.000 0.984 117 D CA 1.243 55.165 54.000 -0.131 0.000 0.834 117 D CB 0.015 40.784 40.800 -0.052 0.000 0.955 117 D HN 0.551 nan 8.370 nan 0.000 0.465 118 Q N -0.739 118.886 119.800 -0.293 0.000 2.119 118 Q HA -0.090 4.250 4.340 0.000 0.000 0.201 118 Q C 2.311 177.843 176.000 -0.780 0.000 0.972 118 Q CA 0.874 56.352 55.803 -0.541 0.000 0.847 118 Q CB -0.070 28.322 28.738 -0.577 0.000 0.903 118 Q HN 0.444 nan 8.270 nan 0.000 0.433 119 M N 0.275 119.538 119.600 -0.562 0.000 2.117 119 M HA -0.163 4.317 4.480 0.000 0.000 0.262 119 M C 2.147 178.207 176.300 -0.400 0.000 1.065 119 M CA 1.381 56.401 55.300 -0.467 0.000 1.114 119 M CB -0.277 32.160 32.600 -0.271 0.000 1.361 119 M HN 0.223 nan 8.290 nan 0.000 0.408 120 L N -0.539 120.455 121.223 -0.381 0.000 2.017 120 L HA -0.116 4.224 4.340 0.000 0.000 0.208 120 L C 2.717 179.452 176.870 -0.226 0.000 1.073 120 L CA 1.414 56.075 54.840 -0.297 0.000 0.745 120 L CB -1.242 40.644 42.059 -0.288 0.000 0.894 120 L HN 0.396 nan 8.230 nan 0.000 0.432 121 G N -0.610 108.054 108.800 -0.226 0.000 2.408 121 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 121 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 121 G C 1.695 176.543 174.900 -0.087 0.000 1.150 121 G CA 0.730 45.744 45.100 -0.143 0.000 0.776 121 G HN 0.463 nan 8.290 nan 0.000 0.542 122 A N 0.392 123.110 122.820 -0.170 0.000 2.067 122 A HA 0.136 4.456 4.320 0.000 0.000 0.217 122 A C 2.393 180.120 177.584 0.238 0.000 1.156 122 A CA 2.183 54.256 52.037 0.060 0.000 0.683 122 A CB -0.408 18.570 19.000 -0.036 0.000 0.808 122 A HN 0.503 nan 8.150 nan 0.000 0.455 123 T N -4.201 110.306 114.554 -0.078 0.000 3.054 123 T HA 0.196 4.546 4.350 0.000 0.000 0.255 123 T C 1.558 175.978 174.700 -0.468 0.000 1.035 123 T CA 0.573 62.427 62.100 -0.411 0.000 0.941 123 T CB -0.258 68.224 68.868 -0.644 0.000 1.026 123 T HN 0.277 nan 8.240 nan 0.000 0.533 124 M N 1.602 121.109 119.600 -0.155 0.000 2.144 124 M HA -0.141 4.339 4.480 0.000 0.000 0.260 124 M C 1.953 178.235 176.300 -0.030 0.000 1.067 124 M CA 1.920 57.166 55.300 -0.091 0.000 1.095 124 M CB -0.328 32.269 32.600 -0.007 0.000 1.365 124 M HN 0.627 nan 8.290 nan 0.000 0.406 125 Y N -0.659 119.648 120.300 0.011 0.000 2.571 125 Y HA -0.145 4.405 4.550 0.000 0.000 0.294 125 Y C 1.133 177.130 175.900 0.163 0.000 1.141 125 Y CA 0.929 59.081 58.100 0.087 0.000 1.308 125 Y CB -0.988 37.548 38.460 0.127 0.000 1.002 125 Y HN 0.511 nan 8.280 nan 0.000 0.551 126 Y N -1.638 118.383 120.300 -0.465 0.000 2.729 126 Y HA 0.375 4.925 4.550 0.000 0.000 0.266 126 Y C 1.586 177.361 175.900 -0.209 0.000 1.064 126 Y CA -0.263 57.628 58.100 -0.349 0.000 1.251 126 Y CB -0.561 37.581 38.460 -0.529 0.000 1.379 126 Y HN 0.067 nan 8.280 nan 0.000 0.569 127 S N 0.083 115.518 115.700 -0.441 0.000 2.470 127 S HA 0.225 4.695 4.470 0.000 0.000 0.225 127 S C 1.926 176.445 174.600 -0.134 0.000 1.006 127 S CA 0.690 58.697 58.200 -0.322 0.000 0.934 127 S CB -0.746 62.246 63.200 -0.347 0.000 0.778 127 S HN 1.270 nan 8.310 nan 0.000 0.517 128 G N 1.777 110.523 108.800 -0.091 0.000 2.187 128 G HA2 -0.332 3.628 3.960 0.000 0.000 0.261 128 G HA3 -0.332 3.628 3.960 0.000 0.000 0.261 128 G C 0.598 175.476 174.900 -0.037 0.000 1.000 128 G CA 0.963 46.035 45.100 -0.047 0.000 0.718 128 G HN 1.956 nan 8.290 nan 0.000 0.519 129 S N -4.282 111.392 115.700 -0.042 0.000 3.358 129 S HA 0.197 4.668 4.470 0.000 0.000 0.309 129 S C 1.706 176.319 174.600 0.020 0.000 1.247 129 S CA 1.797 59.994 58.200 -0.006 0.000 0.961 129 S CB -1.568 61.645 63.200 0.021 0.000 1.074 129 S HN 2.880 nan 8.310 nan 0.000 0.625 130 G N -1.445 107.353 108.800 -0.003 0.000 2.349 130 G HA2 0.716 4.676 3.960 0.000 0.000 0.294 130 G HA3 0.716 4.676 3.960 0.000 0.000 0.294 130 G C 0.323 175.212 174.900 -0.018 0.000 1.380 130 G CA 0.854 45.967 45.100 0.020 0.000 0.811 130 G HN 2.280 nan 8.290 nan 0.000 0.519 131 G N -1.026 107.761 108.800 -0.020 0.000 2.598 131 G HA2 0.111 4.071 3.960 0.000 0.000 0.244 131 G HA3 0.111 4.071 3.960 0.000 0.000 0.244 131 G C 1.195 176.049 174.900 -0.076 0.000 1.302 131 G CA 0.541 45.592 45.100 -0.082 0.000 0.903 131 G HN 2.171 nan 8.290 nan 0.000 0.575 132 L N 0.202 121.373 121.223 -0.086 0.000 2.040 132 L HA -0.214 4.127 4.340 0.000 0.000 0.228 132 L C 3.125 179.987 176.870 -0.013 0.000 1.092 132 L CA 3.595 58.402 54.840 -0.055 0.000 0.805 132 L CB -1.030 41.004 42.059 -0.041 0.000 0.905 132 L HN 0.980 nan 8.230 nan 0.000 0.443 133 V N -1.058 118.849 119.914 -0.011 0.000 2.343 133 V HA -0.308 3.812 4.120 0.000 0.000 0.247 133 V C 2.465 178.543 176.094 -0.027 0.000 1.051 133 V CA 2.034 64.324 62.300 -0.017 0.000 1.036 133 V CB -0.653 31.110 31.823 -0.101 0.000 0.654 133 V HN 0.590 nan 8.190 nan 0.000 0.451 134 M N 0.887 120.478 119.600 -0.015 0.000 2.229 134 M HA -0.061 4.419 4.480 0.000 0.000 0.264 134 M C 1.779 178.134 176.300 0.092 0.000 1.063 134 M CA 1.497 56.816 55.300 0.032 0.000 1.114 134 M CB -0.897 31.743 32.600 0.067 0.000 1.387 134 M HN 0.317 nan 8.290 nan 0.000 0.420 135 N N -0.711 118.042 118.700 0.089 0.000 2.166 135 N HA -0.110 4.630 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 1.994 55.136 53.050 0.153 0.000 0.856 135 N CB -0.840 37.685 38.487 0.064 0.000 0.993 135 N HN 0.404 nan 8.380 nan 0.000 0.426 136 T N 1.409 116.008 114.554 0.075 0.000 2.777 136 T HA 0.057 4.407 4.350 0.000 0.000 0.266 136 T C 2.081 176.819 174.700 0.063 0.000 1.040 136 T CA 0.597 62.740 62.100 0.071 0.000 1.141 136 T CB -0.173 68.736 68.868 0.069 0.000 0.868 136 T HN 0.164 nan 8.240 nan 0.000 0.444 137 I N 1.257 121.854 120.570 0.045 0.000 2.226 137 I HA -0.184 3.986 4.170 0.000 0.000 0.245 137 I C 2.678 178.857 176.117 0.103 0.000 1.100 137 I CA 0.976 62.299 61.300 0.038 0.000 1.374 137 I CB -0.379 37.607 38.000 -0.024 0.000 1.057 137 I HN 0.190 nan 8.210 nan 0.000 0.413 138 S N -0.158 115.616 115.700 0.123 0.000 2.370 138 S HA -0.250 4.220 4.470 0.000 0.000 0.226 138 S C 2.169 176.807 174.600 0.064 0.000 1.033 138 S CA 1.491 59.772 58.200 0.134 0.000 1.011 138 S CB -0.676 62.614 63.200 0.150 0.000 0.852 138 S HN 0.581 nan 8.310 nan 0.000 0.457 139 C N 1.394 120.718 119.300 0.040 0.000 2.425 139 C HA -0.022 4.438 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 0.714 59.719 59.018 -0.022 0.000 1.744 139 C CB -1.306 26.443 27.740 0.016 0.000 1.989 139 C HN 0.410 nan 8.230 nan 0.000 0.491 140 V N 0.659 120.615 119.914 0.071 0.000 2.307 140 V HA -0.193 3.927 4.120 0.000 0.000 0.245 140 V C 2.174 178.338 176.094 0.117 0.000 1.045 140 V CA 2.601 64.956 62.300 0.092 0.000 1.024 140 V CB -0.862 31.011 31.823 0.082 0.000 0.651 140 V HN 0.593 nan 8.190 nan 0.000 0.449 141 D N -0.019 120.474 120.400 0.154 0.000 2.123 141 D HA -0.192 4.448 4.640 0.000 0.000 0.196 141 D C 2.033 178.518 176.300 0.309 0.000 0.992 141 D CA 1.533 55.667 54.000 0.224 0.000 0.833 141 D CB -0.153 40.816 40.800 0.281 0.000 0.954 141 D HN 0.385 nan 8.370 nan 0.000 0.455 142 L N -0.100 121.247 121.223 0.206 0.000 2.093 142 L HA -0.070 4.270 4.340 0.000 0.000 0.208 142 L C 2.603 179.654 176.870 0.301 0.000 1.085 142 L CA 1.003 55.973 54.840 0.217 0.000 0.755 142 L CB -0.516 41.359 42.059 -0.307 0.000 0.904 142 L HN 0.097 nan 8.230 nan 0.000 0.435 143 A N 0.128 123.041 122.820 0.156 0.000 1.933 143 A HA -0.148 4.172 4.320 0.000 0.000 0.218 143 A C 2.254 179.968 177.584 0.216 0.000 1.175 143 A CA 1.333 53.481 52.037 0.184 0.000 0.628 143 A CB -0.588 18.514 19.000 0.170 0.000 0.814 143 A HN 0.352 nan 8.150 nan 0.000 0.444 144 L N -2.809 118.515 121.223 0.168 0.000 2.056 144 L HA -0.189 4.151 4.340 0.000 0.000 0.207 144 L C 2.583 179.499 176.870 0.076 0.000 1.078 144 L CA 1.249 56.127 54.840 0.062 0.000 0.749 144 L CB -0.499 41.519 42.059 -0.068 0.000 0.901 144 L HN 0.598 nan 8.230 nan 0.000 0.433 145 W N 0.590 122.002 121.300 0.187 0.000 2.363 145 W HA -0.219 4.441 4.660 0.000 0.000 0.296 145 W C 2.375 178.937 176.519 0.072 0.000 1.212 145 W CA 1.296 58.744 57.345 0.170 0.000 1.260 145 W CB -0.213 29.369 29.460 0.203 0.000 1.131 145 W HN 0.222 nan 8.180 nan 0.000 0.530 146 D N 0.041 120.675 120.400 0.390 0.000 2.097 146 D HA -0.205 4.435 4.640 0.000 0.000 0.195 146 D C 2.040 178.438 176.300 0.163 0.000 0.989 146 D CA 1.384 55.519 54.000 0.225 0.000 0.827 146 D CB -0.354 40.659 40.800 0.354 0.000 0.966 146 D HN -0.014 nan 8.370 nan 0.000 0.456 147 L N -0.332 121.010 121.223 0.199 0.000 2.017 147 L HA -0.059 4.281 4.340 0.000 0.000 0.208 147 L C 2.035 179.010 176.870 0.176 0.000 1.073 147 L CA 1.599 56.542 54.840 0.172 0.000 0.745 147 L CB -1.092 41.065 42.059 0.163 0.000 0.894 147 L HN 0.094 nan 8.230 nan 0.000 0.432 148 F N 0.696 120.644 119.950 -0.004 0.000 2.095 148 F HA -0.064 4.463 4.527 0.000 0.000 0.298 148 F C 2.225 178.021 175.800 -0.007 0.000 1.104 148 F CA 1.570 59.548 58.000 -0.037 0.000 1.232 148 F CB -1.142 37.784 39.000 -0.124 0.000 0.987 148 F HN 0.153 nan 8.300 nan 0.000 0.475 149 G N -0.072 108.696 108.800 -0.054 0.000 2.422 149 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 149 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 149 G C 1.791 176.605 174.900 -0.144 0.000 1.146 149 G CA 0.751 45.735 45.100 -0.194 0.000 0.769 149 G HN 0.365 nan 8.290 nan 0.000 0.547 150 K N -0.109 120.263 120.400 -0.047 0.000 2.155 150 K HA 0.069 4.389 4.320 0.000 0.000 0.203 150 K C 2.521 179.110 176.600 -0.018 0.000 1.052 150 K CA 0.635 56.917 56.287 -0.009 0.000 0.948 150 K CB -0.098 32.436 32.500 0.056 0.000 0.728 150 K HN 0.208 nan 8.250 nan 0.000 0.448 151 V N 0.887 120.791 119.914 -0.016 0.000 2.307 151 V HA -0.188 3.932 4.120 0.000 0.000 0.245 151 V C 2.161 178.212 176.094 -0.072 0.000 1.045 151 V CA 1.404 63.699 62.300 -0.008 0.000 1.024 151 V CB -0.122 31.733 31.823 0.054 0.000 0.651 151 V HN 0.060 nan 8.190 nan 0.000 0.449 152 V N 0.130 119.931 119.914 -0.188 0.000 2.548 152 V HA 0.128 4.248 4.120 0.000 0.000 0.249 152 V C 1.758 177.761 176.094 -0.151 0.000 1.055 152 V CA 1.560 63.724 62.300 -0.227 0.000 1.065 152 V CB -0.705 30.846 31.823 -0.453 0.000 0.681 152 V HN 0.801 nan 8.190 nan 0.000 0.462 153 G N 0.074 108.795 108.800 -0.132 0.000 2.140 153 G HA2 -0.193 3.767 3.960 0.000 0.000 0.211 153 G HA3 -0.193 3.767 3.960 0.000 0.000 0.211 153 G C -0.316 174.523 174.900 -0.103 0.000 1.013 153 G CA 0.115 45.162 45.100 -0.088 0.000 0.705 153 G HN 0.399 nan 8.290 nan 0.000 0.508 154 L N -0.580 120.556 121.223 -0.145 0.000 2.371 154 L HA 0.562 4.902 4.340 0.000 0.000 0.262 154 L C -2.379 174.392 176.870 -0.164 0.000 1.006 154 L CA -2.636 52.110 54.840 -0.156 0.000 0.818 154 L CB 2.687 44.633 42.059 -0.189 0.000 1.354 154 L HN -0.139 nan 8.230 nan 0.000 0.415 155 P HA 0.076 nan 4.420 nan 0.000 0.271 155 P C 0.771 177.973 177.300 -0.164 0.000 1.218 155 P CA -0.362 62.687 63.100 -0.086 0.000 0.780 155 P CB 0.967 32.687 31.700 0.033 0.000 0.901 156 V N 2.355 122.121 119.914 -0.246 0.000 2.392 156 V HA -0.280 3.840 4.120 0.000 0.000 0.249 156 V C 2.061 178.136 176.094 -0.031 0.000 1.059 156 V CA 2.170 64.314 62.300 -0.261 0.000 1.051 156 V CB -1.650 29.749 31.823 -0.706 0.000 0.658 156 V HN 0.661 nan 8.190 nan 0.000 0.455 157 Y N 1.041 121.443 120.300 0.171 0.000 2.333 157 Y HA -0.159 4.391 4.550 0.000 0.000 0.290 157 Y C 2.177 178.063 175.900 -0.023 0.000 1.144 157 Y CA 1.488 59.601 58.100 0.022 0.000 1.228 157 Y CB -0.581 37.847 38.460 -0.054 0.000 0.985 157 Y HN 0.140 nan 8.280 nan 0.000 0.542 158 K N 0.574 120.629 120.400 -0.576 0.000 2.137 158 K HA 0.058 4.378 4.320 0.000 0.000 0.202 158 K C 1.997 178.487 176.600 -0.182 0.000 1.052 158 K CA 1.108 57.122 56.287 -0.455 0.000 0.961 158 K CB -0.144 32.031 32.500 -0.542 0.000 0.741 158 K HN 0.368 nan 8.250 nan 0.000 0.452 159 L N 1.051 122.192 121.223 -0.138 0.000 2.131 159 L HA -0.155 4.185 4.340 0.000 0.000 0.210 159 L C 2.062 178.950 176.870 0.029 0.000 1.092 159 L CA 1.009 55.834 54.840 -0.024 0.000 0.759 159 L CB -0.342 41.748 42.059 0.050 0.000 0.903 159 L HN 0.174 nan 8.230 nan 0.000 0.435 160 L N -0.624 120.588 121.223 -0.019 0.000 2.552 160 L HA 0.035 4.375 4.340 0.000 0.000 0.227 160 L C 1.347 178.236 176.870 0.031 0.000 1.146 160 L CA 0.773 55.608 54.840 -0.007 0.000 0.858 160 L CB -0.323 41.698 42.059 -0.063 0.000 0.969 160 L HN 0.524 nan 8.230 nan 0.000 0.451 161 G N -1.007 107.805 108.800 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 0.497 175.421 174.900 0.040 0.000 1.019 161 G CA -0.328 44.792 45.100 0.032 0.000 0.699 161 G HN 0.699 nan 8.290 nan 0.000 0.495 162 G N -0.752 108.076 108.800 0.047 0.000 2.758 162 G HA2 0.431 4.391 3.960 0.000 0.000 0.686 162 G HA3 0.431 4.391 3.960 0.000 0.000 0.686 162 G C 0.392 175.398 174.900 0.176 0.000 1.389 162 G CA 0.746 45.918 45.100 0.121 0.000 0.845 162 G HN 2.121 nan 8.290 nan 0.000 0.572 163 A N -0.611 122.350 122.820 0.234 0.000 2.407 163 A HA 0.702 5.022 4.320 0.000 0.000 0.248 163 A C 1.612 179.195 177.584 -0.002 0.000 1.082 163 A CA 0.692 52.744 52.037 0.025 0.000 0.785 163 A CB 0.931 19.848 19.000 -0.139 0.000 1.020 163 A HN 2.352 nan 8.150 nan 0.000 0.489 164 V N -0.614 119.279 119.914 -0.036 0.000 3.427 164 V HA 0.401 4.521 4.120 0.000 0.000 0.305 164 V C 0.298 176.367 176.094 -0.043 0.000 1.412 164 V CA 0.283 62.572 62.300 -0.019 0.000 1.086 164 V CB -1.570 30.257 31.823 0.006 0.000 0.964 164 V HN 0.954 nan 8.190 nan 0.000 0.439 165 R N -1.832 118.615 120.500 -0.088 0.000 2.643 165 R HA 0.514 4.854 4.340 0.000 0.000 0.269 165 R C -0.901 175.294 176.300 -0.175 0.000 1.037 165 R CA -0.598 55.439 56.100 -0.105 0.000 0.894 165 R CB 1.099 31.339 30.300 -0.101 0.000 1.238 165 R HN -0.060 nan 8.270 nan 0.000 0.459 166 D N 0.820 121.115 120.400 -0.176 0.000 2.317 166 D HA -0.053 4.587 4.640 0.000 0.000 0.211 166 D C -0.179 175.839 176.300 -0.471 0.000 0.966 166 D CA 1.325 55.143 54.000 -0.302 0.000 0.876 166 D CB 0.446 41.138 40.800 -0.180 0.000 0.927 166 D HN 0.635 nan 8.370 nan 0.000 0.519 167 E N -0.536 119.491 120.200 -0.287 0.000 2.412 167 E HA 0.459 4.810 4.350 0.000 0.000 0.279 167 E C -1.063 175.416 176.600 -0.202 0.000 0.984 167 E CA -0.777 55.475 56.400 -0.247 0.000 0.788 167 E CB 1.451 31.082 29.700 -0.116 0.000 1.277 167 E HN -0.173 nan 8.360 nan 0.000 0.455 168 I N 2.165 122.606 120.570 -0.215 0.000 2.331 168 I HA 0.149 4.319 4.170 0.000 0.000 0.292 168 I C -0.046 175.894 176.117 -0.295 0.000 0.998 168 I CA -0.667 60.444 61.300 -0.315 0.000 1.267 168 I CB 1.455 39.170 38.000 -0.474 0.000 1.386 168 I HN 0.504 nan 8.210 nan 0.000 0.476 169 Q N 5.954 125.597 119.800 -0.262 0.000 2.256 169 Q HA 0.594 4.934 4.340 0.000 0.000 0.257 169 Q C -1.637 174.261 176.000 -0.170 0.000 0.936 169 Q CA -0.546 55.190 55.803 -0.112 0.000 0.903 169 Q CB 1.836 30.553 28.738 -0.035 0.000 1.263 169 Q HN 0.400 nan 8.270 nan 0.000 0.440 170 F N 1.652 121.675 119.950 0.122 0.000 2.507 170 F HA 0.479 5.006 4.527 0.000 0.000 0.327 170 F C -0.515 175.522 175.800 0.395 0.000 1.068 170 F CA -1.055 57.112 58.000 0.278 0.000 0.965 170 F CB 1.404 40.614 39.000 0.350 0.000 1.192 170 F HN 0.616 nan 8.300 nan 0.000 0.476 171 Y N 0.566 121.154 120.300 0.479 0.000 2.487 171 Y HA 0.893 5.443 4.550 0.000 0.000 0.337 171 Y C -0.980 174.974 175.900 0.089 0.000 1.076 171 Y CA -1.904 56.314 58.100 0.197 0.000 1.115 171 Y CB 0.955 39.472 38.460 0.095 0.000 1.235 171 Y HN 0.684 nan 8.280 nan 0.000 0.468 172 A N 1.868 124.608 122.820 -0.133 0.000 2.330 172 A HA 0.695 5.015 4.320 0.000 0.000 0.327 172 A C -0.740 176.763 177.584 -0.135 0.000 1.155 172 A CA -0.780 50.983 52.037 -0.457 0.000 0.803 172 A CB 0.685 19.067 19.000 -1.031 0.000 1.208 172 A HN 0.806 nan 8.150 nan 0.000 0.477 173 T N 1.338 115.794 114.554 -0.164 0.000 2.771 173 T HA 0.727 5.077 4.350 0.000 0.000 0.281 173 T C 0.342 174.808 174.700 -0.390 0.000 0.982 173 T CA 0.431 62.480 62.100 -0.084 0.000 0.978 173 T CB 1.231 70.144 68.868 0.075 0.000 0.930 173 T HN 1.640 nan 8.240 nan 0.000 0.447 174 G N 0.835 109.244 108.800 -0.652 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 0.167 174.563 174.900 -0.841 0.000 1.300 174 G CA -0.166 44.014 45.100 -1.534 0.000 0.843 174 G HN 0.642 nan 8.290 nan 0.000 0.527 175 A N -0.736 121.626 122.820 -0.763 0.000 2.238 175 A HA 0.366 4.686 4.320 0.000 0.000 0.208 175 A C 1.091 178.588 177.584 -0.144 0.000 1.177 175 A CA 0.815 52.730 52.037 -0.203 0.000 0.804 175 A CB -0.073 18.946 19.000 0.032 0.000 0.823 175 A HN 0.277 nan 8.150 nan 0.000 0.482 176 R N -0.503 119.870 120.500 -0.211 0.000 2.724 176 R HA 0.250 4.590 4.340 0.000 0.000 0.284 176 R C -2.547 173.704 176.300 -0.082 0.000 1.481 176 R CA -1.950 54.078 56.100 -0.119 0.000 1.652 176 R CB 0.066 30.300 30.300 -0.110 0.000 1.175 176 R HN 0.145 nan 8.270 nan 0.000 0.613 177 P HA -0.178 nan 4.420 nan 0.000 0.218 177 P C 0.910 178.176 177.300 -0.057 0.000 1.148 177 P CA 1.252 64.413 63.100 0.103 0.000 0.822 177 P CB 0.340 32.162 31.700 0.205 0.000 0.784 178 D N -0.218 120.112 120.400 -0.117 0.000 2.117 178 D HA -0.154 4.486 4.640 0.000 0.000 0.197 178 D C 1.890 178.085 176.300 -0.174 0.000 0.987 178 D CA 1.231 55.111 54.000 -0.201 0.000 0.829 178 D CB -1.220 39.502 40.800 -0.130 0.000 0.961 178 D HN 0.207 nan 8.370 nan 0.000 0.460 179 L N 0.327 121.491 121.223 -0.098 0.000 2.156 179 L HA 0.019 4.359 4.340 0.000 0.000 0.208 179 L C 2.810 179.677 176.870 -0.005 0.000 1.095 179 L CA 0.929 55.735 54.840 -0.057 0.000 0.770 179 L CB -0.483 41.552 42.059 -0.041 0.000 0.914 179 L HN 0.063 nan 8.230 nan 0.000 0.439 180 A N 0.357 123.194 122.820 0.028 0.000 1.933 180 A HA -0.249 4.071 4.320 0.000 0.000 0.218 180 A C 2.406 180.149 177.584 0.265 0.000 1.175 180 A CA 1.868 54.040 52.037 0.226 0.000 0.628 180 A CB -0.404 18.702 19.000 0.176 0.000 0.814 180 A HN 0.321 nan 8.150 nan 0.000 0.444 181 K N -0.082 120.242 120.400 -0.127 0.000 2.057 181 K HA -0.200 4.120 4.320 0.000 0.000 0.207 181 K C 1.852 178.374 176.600 -0.130 0.000 1.049 181 K CA 1.733 57.808 56.287 -0.355 0.000 0.931 181 K CB -0.201 31.709 32.500 -0.984 0.000 0.714 181 K HN 0.623 nan 8.250 nan 0.000 0.440 182 E N 0.119 120.250 120.200 -0.116 0.000 2.110 182 E HA -0.176 4.174 4.350 0.000 0.000 0.193 182 E C 1.894 178.465 176.600 -0.049 0.000 0.988 182 E CA 1.422 57.775 56.400 -0.078 0.000 0.804 182 E CB -0.048 29.611 29.700 -0.068 0.000 0.745 182 E HN 0.394 nan 8.360 nan 0.000 0.458 183 M N -0.985 118.617 119.600 0.003 0.000 2.630 183 M HA 0.030 4.510 4.480 0.000 0.000 0.254 183 M C 1.210 177.394 176.300 -0.193 0.000 1.092 183 M CA 0.950 56.222 55.300 -0.046 0.000 1.087 183 M CB 0.578 33.228 32.600 0.084 0.000 1.453 183 M HN 0.343 nan 8.290 nan 0.000 0.509 184 G N -0.086 108.644 108.800 -0.117 0.000 2.179 184 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 184 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 184 G C -0.019 174.785 174.900 -0.161 0.000 0.990 184 G CA -0.703 44.297 45.100 -0.167 0.000 0.646 184 G HN 0.309 nan 8.290 nan 0.000 0.517 185 F N 0.758 120.750 119.950 0.069 0.000 2.490 185 F HA 0.441 4.968 4.527 -0.000 0.000 0.336 185 F C 2.186 178.048 175.800 0.103 0.000 1.178 185 F CA 0.162 58.225 58.000 0.104 0.000 1.301 185 F CB 0.522 39.617 39.000 0.159 0.000 1.175 185 F HN 0.144 nan 8.300 nan 0.000 0.593 186 I N -0.942 119.662 120.570 0.056 0.000 3.578 186 I HA 0.460 4.630 4.170 0.000 0.000 0.295 186 I C 0.659 176.214 176.117 -0.936 0.000 1.280 186 I CA 0.420 61.475 61.300 -0.409 0.000 1.347 186 I CB -0.528 37.052 38.000 -0.700 0.000 1.051 186 I HN 0.484 nan 8.210 nan 0.000 0.460 187 G N -0.024 108.256 108.800 -0.867 0.000 2.506 187 G HA2 0.542 4.502 3.960 0.000 0.000 0.292 187 G HA3 0.542 4.502 3.960 0.000 0.000 0.292 187 G C -1.497 173.000 174.900 -0.672 0.000 1.425 187 G CA -0.244 44.008 45.100 -1.414 0.000 0.788 187 G HN 0.265 nan 8.290 nan 0.000 0.490 188 G N -0.289 108.240 108.800 -0.452 0.000 2.732 188 G HA2 0.579 4.539 3.960 0.000 0.000 0.295 188 G HA3 0.579 4.539 3.960 0.000 0.000 0.295 188 G C -1.117 173.737 174.900 -0.077 0.000 1.456 188 G CA -0.564 44.530 45.100 -0.011 0.000 1.050 188 G HN 0.550 nan 8.290 nan 0.000 0.525 189 K N 2.653 123.048 120.400 -0.010 0.000 2.213 189 K HA 0.643 4.963 4.320 0.000 0.000 0.270 189 K C -0.113 176.485 176.600 -0.004 0.000 1.002 189 K CA -0.555 55.699 56.287 -0.055 0.000 0.868 189 K CB 0.962 33.509 32.500 0.078 0.000 1.093 189 K HN 0.452 nan 8.250 nan 0.000 0.454 190 M N 5.594 125.193 119.600 -0.002 0.000 2.508 190 M HA 0.435 4.915 4.480 0.000 0.000 0.327 190 M C -2.237 174.118 176.300 0.093 0.000 1.160 190 M CA -2.202 53.118 55.300 0.034 0.000 0.980 190 M CB 1.981 34.608 32.600 0.045 0.000 1.693 190 M HN 0.468 nan 8.290 nan 0.000 0.452 191 P HA 0.190 nan 4.420 nan 0.000 0.281 191 P C -0.872 176.362 177.300 -0.111 0.000 1.249 191 P CA -0.375 62.770 63.100 0.075 0.000 0.810 191 P CB 0.760 32.536 31.700 0.127 0.000 1.008 192 T N -0.913 113.623 114.554 -0.029 0.000 2.904 192 T HA 0.228 4.578 4.350 0.000 0.000 0.290 192 T C 0.889 175.453 174.700 -0.226 0.000 1.018 192 T CA -0.279 61.821 62.100 0.000 0.000 1.075 192 T CB 0.430 69.401 68.868 0.171 0.000 0.986 192 T HN 0.414 nan 8.240 nan 0.000 0.523 193 H N -0.063 119.022 119.070 0.025 0.000 2.874 193 H HA 0.213 4.769 4.556 0.000 0.000 0.264 193 H C -0.519 174.476 175.328 -0.554 0.000 1.007 193 H CA -0.197 55.688 56.048 -0.272 0.000 1.207 193 H CB 0.412 29.875 29.762 -0.498 0.000 1.487 193 H HN 0.628 nan 8.280 nan 0.000 0.505 194 W N 0.384 121.858 121.300 0.290 0.000 2.799 194 W HA 0.574 5.234 4.660 0.000 0.000 0.349 194 W C 0.468 177.014 176.519 0.046 0.000 1.100 194 W CA -0.837 56.614 57.345 0.177 0.000 1.174 194 W CB 1.282 30.834 29.460 0.153 0.000 1.427 194 W HN -0.040 nan 8.180 nan 0.000 0.547 195 G N 0.025 108.784 108.800 -0.067 0.000 3.140 195 G HA2 0.497 4.457 3.960 0.000 0.000 0.271 195 G HA3 0.497 4.457 3.960 0.000 0.000 0.271 195 G C -2.410 171.877 174.900 -1.022 0.000 1.370 195 G CA -1.406 43.420 45.100 -0.458 0.000 1.014 195 G HN 0.143 nan 8.290 nan 0.000 0.541 196 P HA -0.203 nan 4.420 nan 0.000 0.216 196 P C 1.529 178.650 177.300 -0.297 0.000 1.154 196 P CA 1.864 64.509 63.100 -0.759 0.000 0.865 196 P CB -0.085 31.425 31.700 -0.315 0.000 0.789 197 H N -1.804 117.168 119.070 -0.163 0.000 2.518 197 H HA -0.012 4.544 4.556 0.000 0.000 0.289 197 H C 0.779 176.118 175.328 0.018 0.000 1.051 197 H CA 1.031 57.046 56.048 -0.054 0.000 1.280 197 H CB -0.973 28.758 29.762 -0.053 0.000 1.380 197 H HN 0.212 nan 8.280 nan 0.000 0.566 198 D N 0.937 121.142 120.400 -0.326 0.000 2.350 198 D HA 0.102 4.742 4.640 0.000 0.000 0.213 198 D C 1.567 177.875 176.300 0.013 0.000 1.031 198 D CA 0.840 54.785 54.000 -0.093 0.000 0.861 198 D CB 0.425 41.219 40.800 -0.010 0.000 0.926 198 D HN 0.566 nan 8.370 nan 0.000 0.520 199 G N 2.181 111.027 108.800 0.077 0.000 2.594 199 G HA2 -0.366 3.594 3.960 0.000 0.000 0.297 199 G HA3 -0.366 3.594 3.960 0.000 0.000 0.297 199 G C 0.708 175.717 174.900 0.182 0.000 1.273 199 G CA 0.477 45.679 45.100 0.169 0.000 0.974 199 G HN 0.149 nan 8.290 nan 0.000 0.552 200 D N 0.579 121.027 120.400 0.080 0.000 2.182 200 D HA -0.038 4.602 4.640 0.000 0.000 0.201 200 D C 2.767 179.063 176.300 -0.006 0.000 0.986 200 D CA 1.933 55.951 54.000 0.030 0.000 0.847 200 D CB -0.528 40.278 40.800 0.009 0.000 0.942 200 D HN 0.713 nan 8.370 nan 0.000 0.467 201 A N 1.140 123.935 122.820 -0.041 0.000 1.898 201 A HA -0.025 4.295 4.320 0.000 0.000 0.216 201 A C 2.424 179.888 177.584 -0.200 0.000 1.181 201 A CA 1.964 53.920 52.037 -0.134 0.000 0.620 201 A CB -1.002 17.888 19.000 -0.183 0.000 0.819 201 A HN 0.302 nan 8.150 nan 0.000 0.442 202 G N 0.026 108.766 108.800 -0.101 0.000 2.418 202 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 202 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 202 G C 1.525 176.519 174.900 0.156 0.000 1.158 202 G CA 1.112 46.221 45.100 0.015 0.000 0.771 202 G HN 0.472 nan 8.290 nan 0.000 0.545 203 I N 0.034 120.675 120.570 0.119 0.000 2.226 203 I HA -0.133 4.037 4.170 0.000 0.000 0.245 203 I C 2.827 178.963 176.117 0.032 0.000 1.100 203 I CA 1.176 62.483 61.300 0.012 0.000 1.374 203 I CB -0.215 37.715 38.000 -0.117 0.000 1.057 203 I HN 0.114 nan 8.210 nan 0.000 0.413 204 R N 1.394 121.894 120.500 -0.000 0.000 2.081 204 R HA -0.191 4.149 4.340 0.000 0.000 0.235 204 R C 2.268 178.570 176.300 0.003 0.000 1.131 204 R CA 1.586 57.685 56.100 -0.001 0.000 0.960 204 R CB -0.012 30.268 30.300 -0.033 0.000 0.856 204 R HN 0.264 nan 8.270 nan 0.000 0.436 205 K N -0.069 120.306 120.400 -0.041 0.000 2.025 205 K HA -0.111 4.209 4.320 0.000 0.000 0.207 205 K C 1.722 178.421 176.600 0.165 0.000 1.049 205 K CA 1.566 57.852 56.287 -0.000 0.000 0.933 205 K CB -0.055 32.316 32.500 -0.214 0.000 0.714 205 K HN 0.234 nan 8.250 nan 0.000 0.438 206 D N 0.522 121.080 120.400 0.263 0.000 2.178 206 D HA -0.078 4.562 4.640 0.000 0.000 0.202 206 D C 1.780 178.170 176.300 0.151 0.000 0.974 206 D CA 0.927 55.095 54.000 0.279 0.000 0.841 206 D CB 0.024 41.022 40.800 0.329 0.000 0.953 206 D HN 0.185 nan 8.370 nan 0.000 0.478 207 A N 1.065 123.954 122.820 0.116 0.000 1.930 207 A HA 0.008 4.328 4.320 0.000 0.000 0.217 207 A C 2.303 179.874 177.584 -0.021 0.000 1.175 207 A CA 1.777 53.874 52.037 0.100 0.000 0.627 207 A CB -0.450 18.646 19.000 0.160 0.000 0.815 207 A HN 0.218 nan 8.150 nan 0.000 0.443 208 A N -0.530 122.284 122.820 -0.010 0.000 1.930 208 A HA -0.098 4.222 4.320 0.000 0.000 0.217 208 A C 2.232 179.757 177.584 -0.099 0.000 1.175 208 A CA 1.736 53.727 52.037 -0.077 0.000 0.627 208 A CB -0.528 18.458 19.000 -0.023 0.000 0.815 208 A HN 0.627 nan 8.150 nan 0.000 0.443 209 M N -0.268 119.324 119.600 -0.012 0.000 2.117 209 M HA -0.130 4.350 4.480 0.000 0.000 0.262 209 M C 1.855 178.122 176.300 -0.054 0.000 1.065 209 M CA 2.003 57.309 55.300 0.010 0.000 1.114 209 M CB -0.209 32.461 32.600 0.116 0.000 1.361 209 M HN 0.199 nan 8.290 nan 0.000 0.408 210 V N 0.922 120.786 119.914 -0.084 0.000 2.307 210 V HA -0.224 3.896 4.120 0.000 0.000 0.245 210 V C 2.739 178.633 176.094 -0.334 0.000 1.045 210 V CA 1.869 64.091 62.300 -0.130 0.000 1.024 210 V CB -1.454 30.338 31.823 -0.051 0.000 0.651 210 V HN 0.661 nan 8.190 nan 0.000 0.449 211 A N 0.233 122.635 122.820 -0.697 0.000 1.908 211 A HA -0.331 3.989 4.320 0.000 0.000 0.218 211 A C 2.034 179.376 177.584 -0.404 0.000 1.181 211 A CA 2.357 53.773 52.037 -1.035 0.000 0.627 211 A CB -0.757 17.504 19.000 -1.230 0.000 0.818 211 A HN 0.638 nan 8.150 nan 0.000 0.445 212 D N -1.160 119.090 120.400 -0.251 0.000 2.097 212 D HA -0.167 4.473 4.640 0.000 0.000 0.195 212 D C 1.914 178.159 176.300 -0.092 0.000 0.989 212 D CA 1.608 55.531 54.000 -0.129 0.000 0.827 212 D CB -0.140 40.609 40.800 -0.084 0.000 0.966 212 D HN 0.245 nan 8.370 nan 0.000 0.456 213 M N -0.031 119.521 119.600 -0.080 0.000 2.229 213 M HA -0.026 4.454 4.480 0.000 0.000 0.264 213 M C 2.184 178.478 176.300 -0.010 0.000 1.063 213 M CA 0.841 56.120 55.300 -0.034 0.000 1.114 213 M CB -0.789 31.812 32.600 0.002 0.000 1.387 213 M HN 0.053 nan 8.290 nan 0.000 0.420 214 R N 0.912 121.396 120.500 -0.027 0.000 2.092 214 R HA -0.097 4.243 4.340 0.000 0.000 0.231 214 R C 1.985 178.299 176.300 0.024 0.000 1.119 214 R CA 1.485 57.605 56.100 0.034 0.000 0.970 214 R CB -0.565 29.769 30.300 0.056 0.000 0.864 214 R HN 0.250 nan 8.270 nan 0.000 0.440 215 E N 0.840 121.030 120.200 -0.016 0.000 2.051 215 E HA -0.175 4.176 4.350 0.000 0.000 0.192 215 E C 1.550 178.139 176.600 -0.019 0.000 0.991 215 E CA 1.477 57.872 56.400 -0.009 0.000 0.799 215 E CB 0.058 29.741 29.700 -0.028 0.000 0.748 215 E HN 0.400 nan 8.360 nan 0.000 0.449 216 K N -0.694 119.684 120.400 -0.037 0.000 2.155 216 K HA -0.026 4.294 4.320 0.000 0.000 0.203 216 K C 2.170 178.718 176.600 -0.087 0.000 1.052 216 K CA 1.150 57.402 56.287 -0.059 0.000 0.948 216 K CB 0.094 32.553 32.500 -0.069 0.000 0.728 216 K HN 0.166 nan 8.250 nan 0.000 0.448 217 C N 0.204 119.458 119.300 -0.076 0.000 2.780 217 C HA 0.304 4.764 4.460 0.000 0.000 0.267 217 C C 1.036 176.011 174.990 -0.025 0.000 1.266 217 C CA -0.081 58.857 59.018 -0.134 0.000 1.709 217 C CB -0.742 26.912 27.740 -0.143 0.000 1.975 217 C HN 0.700 nan 8.230 nan 0.000 0.582 218 G N 1.907 110.722 108.800 0.026 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 -1.698 173.267 174.900 0.108 0.000 1.349 218 G CA -0.053 45.080 45.100 0.055 0.000 0.847 218 G HN 0.047 nan 8.290 nan 0.000 0.548 219 P HA 0.072 nan 4.420 nan 0.000 0.222 219 P C 0.697 178.085 177.300 0.146 0.000 1.153 219 P CA 1.568 64.737 63.100 0.115 0.000 0.798 219 P CB 0.210 31.961 31.700 0.085 0.000 0.796 220 D N -0.895 119.592 120.400 0.145 0.000 2.305 220 D HA -0.001 4.639 4.640 0.000 0.000 0.206 220 D C 0.453 176.854 176.300 0.169 0.000 0.974 220 D CA 0.136 54.231 54.000 0.157 0.000 0.871 220 D CB -0.357 40.504 40.800 0.101 0.000 0.947 220 D HN 0.169 nan 8.370 nan 0.000 0.516 221 F N 2.349 122.307 119.950 0.012 0.000 2.472 221 F HA 0.121 4.648 4.527 -0.000 0.000 0.364 221 F C 0.018 175.864 175.800 0.078 0.000 1.090 221 F CA -1.173 56.795 58.000 -0.053 0.000 1.188 221 F CB 0.372 39.349 39.000 -0.039 0.000 1.105 221 F HN -0.177 nan 8.300 nan 0.000 0.536 222 W N 7.497 128.467 121.300 -0.549 0.000 2.158 222 W HA 0.378 5.038 4.660 0.000 0.000 0.339 222 W C -0.747 175.454 176.519 -0.531 0.000 1.294 222 W CA -1.030 56.021 57.345 -0.490 0.000 1.231 222 W CB -0.125 29.000 29.460 -0.558 0.000 1.143 222 W HN 0.336 nan 8.180 nan 0.000 0.571 223 L N 3.632 124.781 121.223 -0.123 0.000 2.408 223 L HA 0.503 4.843 4.340 0.000 0.000 0.268 223 L C -0.452 176.224 176.870 -0.324 0.000 0.986 223 L CA -0.986 53.760 54.840 -0.156 0.000 0.820 223 L CB 1.565 43.618 42.059 -0.011 0.000 1.303 223 L HN 0.223 nan 8.230 nan 0.000 0.411 224 M N 3.575 122.925 119.600 -0.417 0.000 2.631 224 M HA 0.606 5.086 4.480 0.000 0.000 0.288 224 M C -1.150 174.980 176.300 -0.283 0.000 1.260 224 M CA -0.133 54.802 55.300 -0.609 0.000 0.842 224 M CB 2.412 34.159 32.600 -1.421 0.000 1.743 224 M HN 0.277 nan 8.290 nan 0.000 0.461 225 L N 0.830 121.955 121.223 -0.164 0.000 2.362 225 L HA 0.539 4.879 4.340 0.000 0.000 0.275 225 L C -1.049 175.915 176.870 0.155 0.000 0.998 225 L CA -0.628 54.230 54.840 0.030 0.000 0.820 225 L CB 1.777 43.884 42.059 0.081 0.000 1.270 225 L HN 0.637 nan 8.230 nan 0.000 0.415 226 D N 1.974 122.500 120.400 0.209 0.000 2.256 226 D HA 0.226 4.866 4.640 0.000 0.000 0.240 226 D C -0.130 176.353 176.300 0.305 0.000 1.062 226 D CA -0.420 53.773 54.000 0.320 0.000 0.832 226 D CB 1.961 42.983 40.800 0.371 0.000 1.135 226 D HN 0.589 nan 8.370 nan 0.000 0.484 227 C N 3.220 122.722 119.300 0.336 0.000 2.974 227 C HA 0.137 4.597 4.460 0.000 0.000 0.282 227 C C 0.578 175.797 174.990 0.381 0.000 1.292 227 C CA -0.935 58.272 59.018 0.314 0.000 1.710 227 C CB -2.089 25.816 27.740 0.276 0.000 2.036 227 C HN 0.876 nan 8.230 nan 0.000 0.629 228 W N 2.301 123.730 121.300 0.214 0.000 7.736 228 W HA -0.308 4.352 4.660 0.000 0.000 0.423 228 W C 0.936 177.537 176.519 0.136 0.000 1.715 228 W CA 0.989 58.460 57.345 0.210 0.000 1.239 228 W CB -1.336 28.238 29.460 0.191 0.000 2.950 228 W HN 0.619 nan 8.180 nan 0.000 1.655 229 M N -0.414 119.219 119.600 0.055 0.000 2.811 229 M HA -0.396 4.084 4.480 0.000 0.000 0.183 229 M C 1.504 177.801 176.300 -0.005 0.000 0.618 229 M CA 1.592 56.856 55.300 -0.061 0.000 0.633 229 M CB -2.232 30.171 32.600 -0.328 0.000 2.305 229 M HN 0.428 nan 8.290 nan 0.000 0.472 230 S N -1.612 114.153 115.700 0.107 0.000 2.593 230 S HA 0.141 4.611 4.470 0.000 0.000 0.217 230 S C 0.630 175.257 174.600 0.045 0.000 0.966 230 S CA 0.112 58.368 58.200 0.094 0.000 0.914 230 S CB 0.294 63.594 63.200 0.166 0.000 0.776 230 S HN 0.724 nan 8.310 nan 0.000 0.523 231 Q N 0.832 120.666 119.800 0.056 0.000 2.990 231 Q HA 0.596 4.937 4.340 0.000 0.000 0.255 231 Q C -1.438 174.573 176.000 0.017 0.000 1.040 231 Q CA -1.104 54.734 55.803 0.058 0.000 0.897 231 Q CB 0.603 29.477 28.738 0.227 0.000 1.429 231 Q HN 0.460 nan 8.270 nan 0.000 0.497 232 D N -1.748 118.687 120.400 0.057 0.000 2.566 232 D HA 0.234 4.874 4.640 0.000 0.000 0.254 232 D C 0.492 176.818 176.300 0.043 0.000 1.090 232 D CA -0.833 53.176 54.000 0.014 0.000 1.034 232 D CB 0.605 41.412 40.800 0.012 0.000 1.434 232 D HN 0.196 nan 8.370 nan 0.000 0.509 233 V N 0.434 120.349 119.914 0.001 0.000 2.282 233 V HA -0.283 3.837 4.120 0.000 0.000 0.249 233 V C 2.249 178.376 176.094 0.056 0.000 1.057 233 V CA 2.549 64.856 62.300 0.012 0.000 1.032 233 V CB -1.175 30.644 31.823 -0.006 0.000 0.645 233 V HN 0.737 nan 8.190 nan 0.000 0.447 234 N N -0.627 118.112 118.700 0.066 0.000 2.084 234 N HA -0.244 4.496 4.740 0.000 0.000 0.190 234 N C 1.861 177.435 175.510 0.107 0.000 1.030 234 N CA 1.919 55.014 53.050 0.074 0.000 0.849 234 N CB -0.409 38.120 38.487 0.069 0.000 1.012 234 N HN 0.547 nan 8.380 nan 0.000 0.423 235 Y N 0.572 120.889 120.300 0.029 0.000 2.181 235 Y HA -0.066 4.484 4.550 0.000 0.000 0.288 235 Y C 2.267 178.205 175.900 0.064 0.000 1.146 235 Y CA 1.792 59.919 58.100 0.045 0.000 1.164 235 Y CB -0.697 37.789 38.460 0.044 0.000 0.982 235 Y HN 0.203 nan 8.280 nan 0.000 0.515 236 A N -0.964 121.956 122.820 0.167 0.000 1.933 236 A HA -0.187 4.133 4.320 0.000 0.000 0.218 236 A C 2.228 179.845 177.584 0.055 0.000 1.175 236 A CA 2.249 54.350 52.037 0.106 0.000 0.628 236 A CB -1.287 17.784 19.000 0.118 0.000 0.814 236 A HN 0.495 nan 8.150 nan 0.000 0.444 237 T N 0.008 114.604 114.554 0.070 0.000 2.708 237 T HA -0.130 4.220 4.350 0.000 0.000 0.266 237 T C 1.939 176.721 174.700 0.136 0.000 1.037 237 T CA 1.755 63.929 62.100 0.124 0.000 1.146 237 T CB -0.198 68.730 68.868 0.101 0.000 0.865 237 T HN 0.556 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 -0.029 4.291 4.320 0.000 0.000 0.207 238 K C 2.197 178.762 176.600 -0.059 0.000 1.049 238 K CA 0.930 57.192 56.287 -0.041 0.000 0.931 238 K CB -0.371 32.055 32.500 -0.123 0.000 0.714 238 K HN 0.121 nan 8.250 nan 0.000 0.440 239 L N 1.129 122.253 121.223 -0.166 0.000 2.046 239 L HA -0.111 4.229 4.340 0.000 0.000 0.208 239 L C 2.201 179.069 176.870 -0.003 0.000 1.077 239 L CA 1.788 56.554 54.840 -0.123 0.000 0.747 239 L CB -0.726 41.233 42.059 -0.168 0.000 0.896 239 L HN 0.132 nan 8.230 nan 0.000 0.432 240 A N -1.372 121.457 122.820 0.015 0.000 1.883 240 A HA -0.258 4.062 4.320 0.000 0.000 0.217 240 A C 2.262 179.802 177.584 -0.074 0.000 1.186 240 A CA 1.856 53.884 52.037 -0.015 0.000 0.624 240 A CB -1.025 17.956 19.000 -0.033 0.000 0.822 240 A HN 0.684 nan 8.150 nan 0.000 0.444 241 H N -0.822 118.238 119.070 -0.015 0.000 2.423 241 H HA 0.019 4.575 4.556 0.000 0.000 0.297 241 H C 2.463 177.770 175.328 -0.034 0.000 1.075 241 H CA 1.235 57.267 56.048 -0.027 0.000 1.342 241 H CB -0.154 29.590 29.762 -0.030 0.000 1.395 241 H HN 0.550 nan 8.280 nan 0.000 0.530 242 A N 0.147 123.018 122.820 0.085 0.000 2.015 242 A HA -0.104 4.216 4.320 0.000 0.000 0.219 242 A C 2.407 180.050 177.584 0.098 0.000 1.163 242 A CA 1.053 53.131 52.037 0.068 0.000 0.646 242 A CB -0.541 18.495 19.000 0.061 0.000 0.806 242 A HN 0.443 nan 8.150 nan 0.000 0.448 243 C N -1.378 117.978 119.300 0.092 0.000 2.799 243 C HA 0.441 4.901 4.460 0.000 0.000 0.267 243 C C 2.927 177.933 174.990 0.026 0.000 1.257 243 C CA -0.244 58.884 59.018 0.184 0.000 1.702 243 C CB -0.972 26.866 27.740 0.162 0.000 1.934 243 C HN 0.710 nan 8.230 nan 0.000 0.594 244 A N 2.467 125.234 122.820 -0.088 0.000 1.908 244 A HA -0.121 4.199 4.320 0.000 0.000 0.218 244 A C 0.071 177.520 177.584 -0.225 0.000 1.181 244 A CA 1.780 53.734 52.037 -0.138 0.000 0.627 244 A CB -1.698 17.216 19.000 -0.143 0.000 0.818 244 A HN 0.443 nan 8.150 nan 0.000 0.445 245 P HA -0.096 nan 4.420 nan 0.000 0.221 245 P C 0.292 177.213 177.300 -0.631 0.000 1.145 245 P CA 0.831 63.566 63.100 -0.608 0.000 0.795 245 P CB -0.106 31.063 31.700 -0.884 0.000 0.775 246 F N -2.333 117.617 119.950 -0.001 0.000 2.641 246 F HA 0.290 4.817 4.527 0.000 0.000 0.302 246 F C 0.716 176.513 175.800 -0.004 0.000 1.098 246 F CA -0.779 57.223 58.000 0.003 0.000 1.318 246 F CB -1.367 37.638 39.000 0.008 0.000 1.035 246 F HN -0.160 nan 8.300 nan 0.000 0.551 247 N N 1.479 120.205 118.700 0.045 0.000 2.714 247 N HA -0.248 4.492 4.740 0.000 0.000 0.253 247 N C -0.447 175.070 175.510 0.012 0.000 1.024 247 N CA 0.026 53.085 53.050 0.015 0.000 0.726 247 N CB -1.259 37.242 38.487 0.023 0.000 0.908 247 N HN 0.293 nan 8.380 nan 0.000 0.542 248 L N 0.746 121.982 121.223 0.020 0.000 2.513 248 L HA 0.098 4.438 4.340 0.000 0.000 0.272 248 L C 1.660 178.480 176.870 -0.083 0.000 1.187 248 L CA 0.747 55.573 54.840 -0.023 0.000 0.895 248 L CB 0.424 42.487 42.059 0.007 0.000 1.147 248 L HN 0.334 nan 8.230 nan 0.000 0.483 249 K N 4.302 124.594 120.400 -0.180 0.000 2.057 249 K HA -0.055 4.265 4.320 0.000 0.000 0.206 249 K C -0.522 176.087 176.600 0.015 0.000 1.050 249 K CA 1.574 57.742 56.287 -0.199 0.000 0.935 249 K CB 0.136 32.374 32.500 -0.436 0.000 0.715 249 K HN 0.769 nan 8.250 nan 0.000 0.439 250 W N -0.956 120.275 121.300 -0.114 0.000 3.146 250 W HA 0.443 5.103 4.660 -0.000 0.000 0.319 250 W C -2.028 174.487 176.519 -0.006 0.000 1.258 250 W CA -1.287 56.021 57.345 -0.062 0.000 1.189 250 W CB 0.358 29.777 29.460 -0.068 0.000 1.412 250 W HN -0.202 nan 8.180 nan 0.000 0.567 251 I N 2.749 123.568 120.570 0.416 0.000 2.418 251 I HA 0.373 4.543 4.170 0.000 0.000 0.287 251 I C -0.632 175.749 176.117 0.441 0.000 1.008 251 I CA -0.677 60.820 61.300 0.328 0.000 1.104 251 I CB 1.368 39.486 38.000 0.196 0.000 1.264 251 I HN 0.691 nan 8.210 nan 0.000 0.438 252 E N 6.705 127.196 120.200 0.485 0.000 2.204 252 E HA 0.173 4.523 4.350 0.000 0.000 0.276 252 E C -0.151 176.666 176.600 0.363 0.000 0.974 252 E CA -0.481 56.179 56.400 0.433 0.000 0.815 252 E CB 1.133 31.176 29.700 0.571 0.000 1.119 252 E HN 0.668 nan 8.360 nan 0.000 0.393 253 E N 2.893 123.296 120.200 0.339 0.000 2.149 253 E HA -0.301 4.049 4.350 0.000 0.000 0.191 253 E C -0.055 176.739 176.600 0.323 0.000 1.384 253 E CA 0.250 56.868 56.400 0.363 0.000 0.698 253 E CB -1.313 28.565 29.700 0.297 0.000 1.086 253 E HN 0.702 nan 8.360 nan 0.000 0.338 254 C N 0.441 119.930 119.300 0.315 0.000 2.432 254 C HA 0.018 4.478 4.460 0.000 0.000 0.280 254 C C 1.189 176.201 174.990 0.037 0.000 1.353 254 C CA 0.363 59.484 59.018 0.172 0.000 1.766 254 C CB -0.677 27.143 27.740 0.133 0.000 1.924 254 C HN 0.379 nan 8.230 nan 0.000 0.509 255 L N -0.728 120.449 121.223 -0.076 0.000 2.323 255 L HA 0.460 4.800 4.340 0.000 0.000 0.265 255 L C -2.606 174.215 176.870 -0.080 0.000 1.012 255 L CA -2.155 52.553 54.840 -0.220 0.000 0.820 255 L CB 0.673 42.353 42.059 -0.632 0.000 1.334 255 L HN -0.358 nan 8.230 nan 0.000 0.427 256 P HA 0.019 nan 4.420 nan 0.000 0.268 256 P C -1.921 175.307 177.300 -0.120 0.000 1.208 256 P CA -0.822 62.176 63.100 -0.170 0.000 0.777 256 P CB 0.128 31.715 31.700 -0.189 0.000 0.875 257 P HA -0.215 nan 4.420 nan 0.000 0.217 257 P C 0.856 177.907 177.300 -0.415 0.000 1.148 257 P CA 1.796 64.664 63.100 -0.387 0.000 0.828 257 P CB 0.035 31.284 31.700 -0.752 0.000 0.783 258 Q N -0.164 119.424 119.800 -0.353 0.000 2.369 258 Q HA -0.055 4.285 4.340 0.000 0.000 0.206 258 Q C 1.382 177.151 176.000 -0.386 0.000 0.963 258 Q CA 0.833 56.416 55.803 -0.366 0.000 0.894 258 Q CB -0.858 27.781 28.738 -0.166 0.000 0.965 258 Q HN 0.498 nan 8.270 nan 0.000 0.475 259 Q N 0.176 119.818 119.800 -0.264 0.000 3.141 259 Q HA 0.013 4.353 4.340 0.000 0.000 0.304 259 Q C -0.078 175.909 176.000 -0.021 0.000 1.305 259 Q CA -0.200 55.514 55.803 -0.148 0.000 0.929 259 Q CB -0.114 28.517 28.738 -0.179 0.000 1.701 259 Q HN 0.430 nan 8.270 nan 0.000 0.483 260 Y N 0.350 120.754 120.300 0.173 0.000 2.165 260 Y HA -0.259 4.292 4.550 0.000 0.000 0.286 260 Y C 1.817 177.796 175.900 0.132 0.000 1.155 260 Y CA 1.286 59.497 58.100 0.185 0.000 1.164 260 Y CB 0.034 38.545 38.460 0.085 0.000 0.978 260 Y HN 0.362 nan 8.280 nan 0.000 0.513 261 E N -0.419 119.914 120.200 0.222 0.000 2.110 261 E HA -0.135 4.215 4.350 0.000 0.000 0.193 261 E C 2.549 179.196 176.600 0.079 0.000 0.988 261 E CA 1.252 57.728 56.400 0.127 0.000 0.804 261 E CB -0.753 28.997 29.700 0.083 0.000 0.745 261 E HN 0.490 nan 8.360 nan 0.000 0.458 262 G N -0.498 108.316 108.800 0.023 0.000 2.408 262 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 262 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 262 G C 1.226 176.091 174.900 -0.058 0.000 1.150 262 G CA 0.560 45.624 45.100 -0.060 0.000 0.776 262 G HN 0.260 nan 8.290 nan 0.000 0.542 263 Y N 0.321 120.647 120.300 0.042 0.000 2.224 263 Y HA -0.086 4.464 4.550 -0.000 0.000 0.289 263 Y C 3.006 178.936 175.900 0.049 0.000 1.146 263 Y CA 1.543 59.671 58.100 0.048 0.000 1.182 263 Y CB -0.028 38.464 38.460 0.053 0.000 0.983 263 Y HN 0.100 nan 8.280 nan 0.000 0.524 264 R N 0.810 121.434 120.500 0.207 0.000 2.073 264 R HA -0.234 4.106 4.340 0.000 0.000 0.234 264 R C 2.204 178.559 176.300 0.092 0.000 1.134 264 R CA 2.018 58.196 56.100 0.129 0.000 0.952 264 R CB -0.309 30.052 30.300 0.101 0.000 0.850 264 R HN 0.443 nan 8.270 nan 0.000 0.433 265 E N 0.133 120.376 120.200 0.073 0.000 2.072 265 E HA -0.206 4.144 4.350 0.000 0.000 0.191 265 E C 2.002 178.636 176.600 0.058 0.000 0.985 265 E CA 1.053 57.484 56.400 0.052 0.000 0.801 265 E CB -0.093 29.626 29.700 0.032 0.000 0.750 265 E HN 0.304 nan 8.360 nan 0.000 0.452 266 L N 1.668 122.927 121.223 0.061 0.000 2.046 266 L HA -0.170 4.170 4.340 0.000 0.000 0.208 266 L C 2.294 179.220 176.870 0.094 0.000 1.077 266 L CA 2.077 56.961 54.840 0.072 0.000 0.747 266 L CB -0.629 41.467 42.059 0.062 0.000 0.896 266 L HN 0.012 nan 8.230 nan 0.000 0.432 267 K N -0.030 120.435 120.400 0.109 0.000 2.097 267 K HA -0.159 4.162 4.320 0.000 0.000 0.206 267 K C 2.198 178.837 176.600 0.066 0.000 1.049 267 K CA 1.637 57.978 56.287 0.089 0.000 0.933 267 K CB -0.255 32.297 32.500 0.086 0.000 0.717 267 K HN 0.346 nan 8.250 nan 0.000 0.442 268 R N -0.022 120.516 120.500 0.063 0.000 2.115 268 R HA 0.007 4.347 4.340 0.000 0.000 0.230 268 R C 1.367 177.706 176.300 0.065 0.000 1.111 268 R CA 1.348 57.480 56.100 0.053 0.000 0.976 268 R CB -0.266 30.062 30.300 0.046 0.000 0.870 268 R HN 0.262 nan 8.270 nan 0.000 0.445 269 N N 0.448 119.197 118.700 0.081 0.000 2.467 269 N HA 0.041 4.781 4.740 0.000 0.000 0.184 269 N C 0.017 175.634 175.510 0.178 0.000 1.106 269 N CA 0.312 53.436 53.050 0.122 0.000 0.892 269 N CB 0.196 38.751 38.487 0.113 0.000 0.969 269 N HN 0.129 nan 8.380 nan 0.000 0.454 270 A N 1.947 124.820 122.820 0.087 0.000 2.483 270 A HA 0.310 4.630 4.320 0.000 0.000 0.238 270 A C -2.023 175.510 177.584 -0.084 0.000 1.070 270 A CA -0.759 51.276 52.037 -0.003 0.000 0.770 270 A CB -0.327 18.677 19.000 0.007 0.000 1.008 270 A HN 0.003 nan 8.150 nan 0.000 0.497 271 P HA 0.231 nan 4.420 nan 0.000 0.267 271 P C -0.105 177.132 177.300 -0.106 0.000 1.200 271 P CA 0.423 63.348 63.100 -0.292 0.000 0.772 271 P CB 0.483 31.935 31.700 -0.412 0.000 0.855 272 A N 2.910 125.700 122.820 -0.050 0.000 2.566 272 A HA 0.383 4.703 4.320 0.000 0.000 0.245 272 A C 1.624 179.185 177.584 -0.038 0.000 1.056 272 A CA 0.858 52.879 52.037 -0.027 0.000 0.757 272 A CB -1.421 17.572 19.000 -0.012 0.000 0.979 272 A HN 0.887 nan 8.150 nan 0.000 0.508 273 G N 1.335 110.118 108.800 -0.029 0.000 2.253 273 G HA2 -0.279 3.681 3.960 0.000 0.000 0.251 273 G HA3 -0.279 3.681 3.960 0.000 0.000 0.251 273 G C 0.413 175.292 174.900 -0.035 0.000 0.998 273 G CA 0.557 45.638 45.100 -0.032 0.000 0.621 273 G HN 1.153 nan 8.290 nan 0.000 0.524 274 M N 1.887 121.464 119.600 -0.038 0.000 2.180 274 M HA 0.687 5.167 4.480 0.000 0.000 0.358 274 M C 0.677 176.986 176.300 0.016 0.000 1.233 274 M CA -0.308 54.980 55.300 -0.021 0.000 1.114 274 M CB 0.425 32.997 32.600 -0.047 0.000 1.594 274 M HN 0.247 nan 8.290 nan 0.000 0.467 275 M N 3.867 123.505 119.600 0.063 0.000 2.288 275 M HA 0.446 4.926 4.480 0.000 0.000 0.334 275 M C -0.926 175.446 176.300 0.119 0.000 1.150 275 M CA -0.809 54.535 55.300 0.073 0.000 1.118 275 M CB 1.550 34.187 32.600 0.062 0.000 1.501 275 M HN 0.397 nan 8.290 nan 0.000 0.462 276 V N 1.174 121.128 119.914 0.068 0.000 2.487 276 V HA 0.606 4.726 4.120 0.000 0.000 0.298 276 V C 0.031 176.129 176.094 0.008 0.000 1.028 276 V CA -0.539 61.822 62.300 0.101 0.000 0.860 276 V CB 1.766 33.665 31.823 0.126 0.000 0.991 276 V HN 1.026 nan 8.190 nan 0.000 0.427 277 T N 1.127 115.681 114.554 0.001 0.000 2.887 277 T HA 0.904 5.254 4.350 0.000 0.000 0.292 277 T C -0.484 174.180 174.700 -0.060 0.000 1.087 277 T CA -0.544 61.475 62.100 -0.135 0.000 1.009 277 T CB 2.214 70.842 68.868 -0.400 0.000 1.203 277 T HN 0.877 nan 8.240 nan 0.000 0.518 278 S N -1.828 113.801 115.700 -0.119 0.000 2.660 278 S HA 0.634 5.104 4.470 0.000 0.000 0.264 278 S C 0.377 174.971 174.600 -0.010 0.000 1.131 278 S CA 0.491 58.645 58.200 -0.077 0.000 0.846 278 S CB 0.699 63.645 63.200 -0.423 0.000 1.151 278 S HN 2.464 nan 8.310 nan 0.000 0.486 279 G N 1.262 110.147 108.800 0.142 0.000 2.380 279 G HA2 -0.183 3.777 3.960 0.000 0.000 0.197 279 G HA3 -0.183 3.777 3.960 0.000 0.000 0.197 279 G C 0.717 175.839 174.900 0.370 0.000 1.001 279 G CA 1.074 46.344 45.100 0.284 0.000 0.668 279 G HN 1.053 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 -0.171 4.179 4.350 0.000 0.000 0.196 280 E C 1.502 178.143 176.600 0.067 0.000 0.993 280 E CA 1.291 57.741 56.400 0.082 0.000 0.819 280 E CB -0.364 29.266 29.700 -0.116 0.000 0.745 280 E HN 0.588 nan 8.360 nan 0.000 0.477 281 H N -0.323 118.856 119.070 0.182 0.000 2.551 281 H HA 0.184 4.740 4.556 0.000 0.000 0.271 281 H C 0.207 175.484 175.328 -0.084 0.000 0.984 281 H CA 0.044 56.107 56.048 0.026 0.000 1.164 281 H CB 0.180 29.826 29.762 -0.193 0.000 1.437 281 H HN 0.231 nan 8.280 nan 0.000 0.550 282 H N 0.134 119.254 119.070 0.084 0.000 2.547 282 H HA 0.415 4.971 4.556 0.000 0.000 0.362 282 H C 0.592 175.998 175.328 0.129 0.000 1.181 282 H CA 0.193 56.178 56.048 -0.106 0.000 1.376 282 H CB 1.767 31.128 29.762 -0.669 0.000 1.488 282 H HN 0.300 nan 8.280 nan 0.000 0.583 283 G N -0.151 108.783 108.800 0.223 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 -0.818 174.260 174.900 0.297 0.000 1.369 283 G CA -0.239 45.064 45.100 0.338 0.000 0.937 283 G HN 0.922 nan 8.290 nan 0.000 0.485 284 T N -1.422 113.327 114.554 0.325 0.000 0.541 284 T HA -0.189 4.161 4.350 0.000 0.000 0.774 284 T C 0.734 175.633 174.700 0.333 0.000 0.992 284 T CA 0.438 62.684 62.100 0.242 0.000 4.077 284 T CB -0.873 68.074 68.868 0.131 0.000 2.303 284 T HN 1.811 nan 8.240 nan 0.000 0.398 285 L N 2.055 123.414 121.223 0.228 0.000 2.079 285 L HA -0.006 4.334 4.340 0.000 0.000 0.210 285 L C 2.729 179.703 176.870 0.174 0.000 1.081 285 L CA 2.389 57.347 54.840 0.198 0.000 0.752 285 L CB -0.916 41.204 42.059 0.101 0.000 0.896 285 L HN 0.865 nan 8.230 nan 0.000 0.433 286 Q N -0.834 119.030 119.800 0.108 0.000 2.124 286 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 286 Q C 2.376 178.382 176.000 0.009 0.000 0.977 286 Q CA 1.875 57.703 55.803 0.043 0.000 0.850 286 Q CB -0.502 28.248 28.738 0.020 0.000 0.901 286 Q HN 0.500 nan 8.270 nan 0.000 0.429 287 S N -0.228 115.498 115.700 0.043 0.000 2.383 287 S HA -0.062 4.408 4.470 0.000 0.000 0.227 287 S C 1.406 175.898 174.600 -0.181 0.000 1.026 287 S CA 0.844 59.024 58.200 -0.034 0.000 0.981 287 S CB -0.266 62.965 63.200 0.051 0.000 0.818 287 S HN 0.311 nan 8.310 nan 0.000 0.472 288 F N 1.799 121.736 119.950 -0.023 0.000 2.325 288 F HA 0.058 4.585 4.527 0.000 0.000 0.299 288 F C 2.434 178.165 175.800 -0.115 0.000 1.090 288 F CA 0.663 58.614 58.000 -0.082 0.000 1.392 288 F CB -0.220 38.750 39.000 -0.051 0.000 1.053 288 F HN 0.085 nan 8.300 nan 0.000 0.521 289 R N 0.200 120.720 120.500 0.034 0.000 2.073 289 R HA -0.143 4.197 4.340 0.000 0.000 0.234 289 R C 1.864 178.090 176.300 -0.123 0.000 1.134 289 R CA 2.118 58.198 56.100 -0.034 0.000 0.952 289 R CB -0.776 29.502 30.300 -0.036 0.000 0.850 289 R HN 0.162 nan 8.270 nan 0.000 0.433 290 T N 2.123 116.537 114.554 -0.234 0.000 2.746 290 T HA -0.141 4.209 4.350 0.000 0.000 0.267 290 T C 1.747 176.216 174.700 -0.386 0.000 1.039 290 T CA 1.233 63.082 62.100 -0.418 0.000 1.142 290 T CB -0.262 68.129 68.868 -0.796 0.000 0.866 290 T HN 0.164 nan 8.240 nan 0.000 0.444 291 L N 1.576 122.607 121.223 -0.320 0.000 2.046 291 L HA 0.066 4.406 4.340 0.000 0.000 0.208 291 L C 2.625 179.419 176.870 -0.126 0.000 1.077 291 L CA 1.885 56.620 54.840 -0.175 0.000 0.747 291 L CB -1.080 40.725 42.059 -0.422 0.000 0.896 291 L HN 0.229 nan 8.230 nan 0.000 0.432 292 A N -0.922 121.839 122.820 -0.098 0.000 1.940 292 A HA -0.233 4.087 4.320 0.000 0.000 0.219 292 A C 2.137 179.686 177.584 -0.058 0.000 1.176 292 A CA 1.828 53.828 52.037 -0.061 0.000 0.631 292 A CB -0.664 18.314 19.000 -0.036 0.000 0.814 292 A HN 0.626 nan 8.150 nan 0.000 0.446 293 E N -0.465 119.693 120.200 -0.070 0.000 2.478 293 E HA -0.091 4.259 4.350 0.000 0.000 0.198 293 E C 1.820 178.404 176.600 -0.025 0.000 1.046 293 E CA 1.041 57.410 56.400 -0.052 0.000 0.870 293 E CB -0.226 29.433 29.700 -0.069 0.000 0.818 293 E HN 0.881 nan 8.360 nan 0.000 0.527 294 T N -3.238 111.311 114.554 -0.008 0.000 3.055 294 T HA 0.075 4.425 4.350 0.000 0.000 0.265 294 T C 1.633 176.355 174.700 0.036 0.000 1.111 294 T CA 0.651 62.779 62.100 0.047 0.000 1.118 294 T CB 0.282 69.220 68.868 0.117 0.000 0.909 294 T HN 0.250 nan 8.240 nan 0.000 0.501 295 G N 1.990 110.792 108.800 0.004 0.000 2.176 295 G HA2 -0.218 3.742 3.960 0.000 0.000 0.232 295 G HA3 -0.218 3.742 3.960 0.000 0.000 0.232 295 G C 0.152 175.049 174.900 -0.005 0.000 0.986 295 G CA -0.137 44.963 45.100 0.001 0.000 0.643 295 G HN 1.081 nan 8.290 nan 0.000 0.522 296 I N -1.730 118.830 120.570 -0.016 0.000 2.892 296 I HA 0.306 4.476 4.170 0.000 0.000 0.287 296 I C 1.151 177.232 176.117 -0.060 0.000 1.205 296 I CA 0.119 61.398 61.300 -0.034 0.000 1.409 296 I CB 0.440 38.384 38.000 -0.093 0.000 1.367 296 I HN -0.024 nan 8.210 nan 0.000 0.597 297 D N 4.577 124.937 120.400 -0.067 0.000 2.123 297 D HA 0.093 4.733 4.640 0.000 0.000 0.200 297 D C 0.519 176.741 176.300 -0.129 0.000 0.976 297 D CA 1.708 55.656 54.000 -0.086 0.000 0.831 297 D CB 0.269 41.024 40.800 -0.075 0.000 0.974 297 D HN 0.479 nan 8.370 nan 0.000 0.469 298 I N 0.723 121.185 120.570 -0.181 0.000 2.569 298 I HA 0.218 4.388 4.170 0.000 0.000 0.290 298 I C -0.472 175.538 176.117 -0.178 0.000 1.088 298 I CA -0.506 60.664 61.300 -0.216 0.000 1.047 298 I CB 2.472 40.258 38.000 -0.357 0.000 1.237 298 I HN -0.303 nan 8.210 nan 0.000 0.421 299 M N 5.330 124.864 119.600 -0.110 0.000 2.264 299 M HA 0.378 4.858 4.480 0.000 0.000 0.352 299 M C -0.549 175.754 176.300 0.005 0.000 1.173 299 M CA -0.312 54.983 55.300 -0.008 0.000 1.075 299 M CB 1.385 34.045 32.600 0.099 0.000 1.621 299 M HN 0.501 nan 8.290 nan 0.000 0.457 300 Q N 3.326 123.181 119.800 0.092 0.000 2.773 300 Q HA 0.295 4.635 4.340 0.000 0.000 0.373 300 Q C -2.392 173.717 176.000 0.180 0.000 0.940 300 Q CA -1.734 54.132 55.803 0.104 0.000 1.015 300 Q CB 0.430 29.234 28.738 0.110 0.000 1.349 300 Q HN 0.361 nan 8.270 nan 0.000 0.413 301 P HA -0.097 nan 4.420 nan 0.000 0.269 301 P C -0.597 176.753 177.300 0.083 0.000 1.209 301 P CA 0.166 63.366 63.100 0.167 0.000 0.776 301 P CB 1.102 32.691 31.700 -0.185 0.000 0.876 302 D N 1.781 122.212 120.400 0.052 0.000 2.232 302 D HA 0.071 4.711 4.640 0.000 0.000 0.242 302 D C 1.304 177.574 176.300 -0.049 0.000 1.093 302 D CA -0.549 53.371 54.000 -0.135 0.000 0.845 302 D CB 1.562 41.918 40.800 -0.741 0.000 1.124 302 D HN -0.029 nan 8.370 nan 0.000 0.467 303 V N 3.942 123.842 119.914 -0.024 0.000 2.469 303 V HA -0.145 3.975 4.120 0.000 0.000 0.251 303 V C 2.244 178.341 176.094 0.004 0.000 1.064 303 V CA 2.068 64.374 62.300 0.009 0.000 1.066 303 V CB -0.505 31.336 31.823 0.030 0.000 0.667 303 V HN 0.757 nan 8.190 nan 0.000 0.461 304 G N -2.315 106.458 108.800 -0.046 0.000 2.985 304 G HA2 -0.062 3.898 3.960 0.000 0.000 0.209 304 G HA3 -0.062 3.898 3.960 0.000 0.000 0.209 304 G C 0.909 176.015 174.900 0.344 0.000 1.165 304 G CA 0.041 45.157 45.100 0.028 0.000 0.776 304 G HN 0.568 nan 8.290 nan 0.000 0.541 305 W N -0.897 120.466 121.300 0.105 0.000 2.942 305 W HA 0.186 4.846 4.660 0.000 0.000 0.260 305 W C 2.216 178.812 176.519 0.128 0.000 1.101 305 W CA -0.472 56.937 57.345 0.106 0.000 1.436 305 W CB -1.217 28.303 29.460 0.101 0.000 0.883 305 W HN 0.247 nan 8.180 nan 0.000 0.646 306 C N -0.116 119.395 119.300 0.351 0.000 2.481 306 C HA 0.561 5.021 4.460 0.000 0.000 0.275 306 C C 1.934 177.081 174.990 0.261 0.000 1.419 306 C CA 1.146 60.360 59.018 0.327 0.000 1.773 306 C CB -0.792 27.070 27.740 0.205 0.000 1.862 306 C HN 0.497 nan 8.230 nan 0.000 0.530 307 G N -1.046 107.890 108.800 0.227 0.000 2.672 307 G HA2 0.461 4.421 3.960 0.000 0.000 0.197 307 G HA3 0.461 4.421 3.960 0.000 0.000 0.197 307 G C 0.636 175.710 174.900 0.290 0.000 0.995 307 G CA 0.464 45.719 45.100 0.258 0.000 0.754 307 G HN 2.188 nan 8.290 nan 0.000 0.505 308 G N -1.029 107.872 108.800 0.169 0.000 2.434 308 G HA2 0.245 4.205 3.960 0.000 0.000 0.671 308 G HA3 0.245 4.205 3.960 0.000 0.000 0.671 308 G C 0.507 175.443 174.900 0.059 0.000 1.280 308 G CA 0.011 45.182 45.100 0.118 0.000 0.975 308 G HN 1.428 nan 8.290 nan 0.000 0.510 309 L N 0.165 121.426 121.223 0.063 0.000 2.083 309 L HA 0.106 4.446 4.340 0.000 0.000 0.209 309 L C 2.947 179.788 176.870 -0.049 0.000 1.083 309 L CA 3.540 58.364 54.840 -0.027 0.000 0.752 309 L CB -1.000 40.947 42.059 -0.187 0.000 0.899 309 L HN 0.824 nan 8.230 nan 0.000 0.433 310 T N -0.913 113.653 114.554 0.020 0.000 2.699 310 T HA -0.191 4.159 4.350 0.000 0.000 0.268 310 T C 1.697 176.342 174.700 -0.092 0.000 1.036 310 T CA 2.100 64.181 62.100 -0.031 0.000 1.147 310 T CB -0.507 68.174 68.868 -0.312 0.000 0.862 310 T HN 0.469 nan 8.240 nan 0.000 0.446 311 T N 2.049 116.547 114.554 -0.094 0.000 2.812 311 T HA 0.049 4.399 4.350 0.000 0.000 0.264 311 T C 1.898 176.560 174.700 -0.062 0.000 1.042 311 T CA 0.606 62.703 62.100 -0.005 0.000 1.140 311 T CB -0.424 68.505 68.868 0.102 0.000 0.870 311 T HN 0.135 nan 8.240 nan 0.000 0.445 312 L N 1.711 122.904 121.223 -0.049 0.000 2.042 312 L HA -0.076 4.264 4.340 0.000 0.000 0.210 312 L C 2.366 179.208 176.870 -0.046 0.000 1.076 312 L CA 1.608 56.415 54.840 -0.056 0.000 0.749 312 L CB -0.794 41.294 42.059 0.047 0.000 0.893 312 L HN 0.074 nan 8.230 nan 0.000 0.432 313 V N -0.170 119.761 119.914 0.028 0.000 2.407 313 V HA -0.280 3.840 4.120 0.000 0.000 0.248 313 V C 2.483 178.490 176.094 -0.146 0.000 1.055 313 V CA 2.063 64.366 62.300 0.006 0.000 1.049 313 V CB -0.740 31.126 31.823 0.071 0.000 0.662 313 V HN 0.540 nan 8.190 nan 0.000 0.455 314 E N -0.029 120.111 120.200 -0.101 0.000 2.072 314 E HA -0.136 4.214 4.350 0.000 0.000 0.190 314 E C 2.189 178.694 176.600 -0.158 0.000 0.982 314 E CA 1.268 57.608 56.400 -0.100 0.000 0.803 314 E CB -0.179 29.497 29.700 -0.041 0.000 0.755 314 E HN 0.550 nan 8.360 nan 0.000 0.453 315 I N 1.375 121.817 120.570 -0.214 0.000 2.286 315 I HA -0.260 3.910 4.170 0.000 0.000 0.248 315 I C 2.558 178.493 176.117 -0.303 0.000 1.115 315 I CA 0.873 62.004 61.300 -0.282 0.000 1.392 315 I CB -0.306 37.392 38.000 -0.503 0.000 1.065 315 I HN 0.079 nan 8.210 nan 0.000 0.418 316 A N 0.792 123.358 122.820 -0.423 0.000 1.902 316 A HA -0.159 4.161 4.320 0.000 0.000 0.217 316 A C 2.548 179.879 177.584 -0.422 0.000 1.181 316 A CA 1.862 53.538 52.037 -0.602 0.000 0.623 316 A CB -0.762 17.393 19.000 -1.409 0.000 0.818 316 A HN 0.430 nan 8.150 nan 0.000 0.443 317 A N -0.464 122.160 122.820 -0.327 0.000 1.898 317 A HA 0.020 4.340 4.320 0.000 0.000 0.216 317 A C 2.117 179.611 177.584 -0.150 0.000 1.181 317 A CA 1.654 53.568 52.037 -0.206 0.000 0.620 317 A CB -0.619 18.295 19.000 -0.144 0.000 0.819 317 A HN 0.741 nan 8.150 nan 0.000 0.442 318 L N 0.036 121.176 121.223 -0.139 0.000 1.989 318 L HA -0.113 4.227 4.340 0.000 0.000 0.211 318 L C 2.621 179.431 176.870 -0.099 0.000 1.071 318 L CA 2.518 57.301 54.840 -0.096 0.000 0.749 318 L CB -0.981 41.035 42.059 -0.072 0.000 0.890 318 L HN 0.327 nan 8.230 nan 0.000 0.431 319 A N -0.599 122.144 122.820 -0.129 0.000 1.902 319 A HA -0.271 4.049 4.320 0.000 0.000 0.217 319 A C 2.480 179.995 177.584 -0.116 0.000 1.181 319 A CA 2.031 53.996 52.037 -0.120 0.000 0.623 319 A CB -0.706 18.205 19.000 -0.148 0.000 0.818 319 A HN 0.553 nan 8.150 nan 0.000 0.443 320 K N 0.391 120.707 120.400 -0.140 0.000 2.097 320 K HA -0.162 4.158 4.320 0.000 0.000 0.206 320 K C 2.245 178.796 176.600 -0.082 0.000 1.049 320 K CA 1.775 57.993 56.287 -0.116 0.000 0.933 320 K CB -0.215 32.203 32.500 -0.136 0.000 0.717 320 K HN 0.608 nan 8.250 nan 0.000 0.442 321 S N 0.338 115.990 115.700 -0.080 0.000 2.419 321 S HA -0.125 4.345 4.470 0.000 0.000 0.233 321 S C 1.626 176.196 174.600 -0.050 0.000 1.016 321 S CA 0.802 58.967 58.200 -0.058 0.000 0.974 321 S CB -0.223 62.945 63.200 -0.054 0.000 0.786 321 S HN 0.358 nan 8.310 nan 0.000 0.492 322 R N 0.581 121.048 120.500 -0.055 0.000 2.334 322 R HA 0.318 4.658 4.340 0.000 0.000 0.216 322 R C 1.330 177.602 176.300 -0.046 0.000 0.905 322 R CA 0.346 56.418 56.100 -0.047 0.000 1.064 322 R CB -0.059 30.212 30.300 -0.049 0.000 1.046 322 R HN 0.547 nan 8.270 nan 0.000 0.508 323 G N 1.540 110.310 108.800 -0.050 0.000 2.176 323 G HA2 -0.308 3.652 3.960 0.000 0.000 0.252 323 G HA3 -0.308 3.652 3.960 0.000 0.000 0.252 323 G C -0.129 174.740 174.900 -0.051 0.000 1.024 323 G CA 0.201 45.274 45.100 -0.045 0.000 0.755 323 G HN 0.362 nan 8.290 nan 0.000 0.507 324 Q N -1.262 118.498 119.800 -0.067 0.000 2.333 324 Q HA 0.808 5.148 4.340 0.000 0.000 0.266 324 Q C 0.396 176.335 176.000 -0.101 0.000 1.053 324 Q CA -1.018 54.739 55.803 -0.078 0.000 0.890 324 Q CB 1.541 30.232 28.738 -0.079 0.000 1.337 324 Q HN 0.315 nan 8.270 nan 0.000 0.474 325 L N 0.303 121.454 121.223 -0.119 0.000 2.352 325 L HA 0.654 4.994 4.340 0.000 0.000 0.269 325 L C -0.680 176.085 176.870 -0.175 0.000 1.034 325 L CA -1.077 53.670 54.840 -0.156 0.000 0.806 325 L CB 1.438 43.385 42.059 -0.187 0.000 1.244 325 L HN 0.248 nan 8.230 nan 0.000 0.447 326 V N 2.285 122.088 119.914 -0.185 0.000 2.483 326 V HA 0.395 4.515 4.120 0.000 0.000 0.297 326 V C -0.460 175.544 176.094 -0.151 0.000 1.027 326 V CA -0.508 61.695 62.300 -0.161 0.000 0.855 326 V CB 2.188 33.907 31.823 -0.173 0.000 0.995 326 V HN 0.437 nan 8.190 nan 0.000 0.424 327 V N 7.096 126.925 119.914 -0.142 0.000 2.385 327 V HA 0.340 4.460 4.120 0.000 0.000 0.277 327 V C -2.453 173.654 176.094 0.021 0.000 1.012 327 V CA -1.826 60.412 62.300 -0.103 0.000 0.832 327 V CB 1.607 33.328 31.823 -0.169 0.000 1.028 327 V HN 0.692 nan 8.190 nan 0.000 0.436 328 P HA -0.011 nan 4.420 nan 0.000 0.267 328 P C -0.331 177.035 177.300 0.109 0.000 1.201 328 P CA 0.163 63.307 63.100 0.074 0.000 0.775 328 P CB 0.293 32.032 31.700 0.065 0.000 0.854 329 H N 2.400 121.459 119.070 -0.018 0.000 2.668 329 H HA 0.245 4.801 4.556 0.000 0.000 0.303 329 H C 1.301 176.521 175.328 -0.179 0.000 1.074 329 H CA 0.749 56.752 56.048 -0.075 0.000 1.406 329 H CB -0.114 29.566 29.762 -0.137 0.000 1.442 329 H HN 0.705 nan 8.280 nan 0.000 0.482 330 G N 4.154 112.610 108.800 -0.573 0.000 2.698 330 G HA2 -0.436 3.524 3.960 0.000 0.000 0.337 330 G HA3 -0.436 3.524 3.960 0.000 0.000 0.337 330 G C 0.781 175.597 174.900 -0.139 0.000 1.286 330 G CA 1.941 46.761 45.100 -0.467 0.000 1.000 330 G HN 1.238 nan 8.290 nan 0.000 0.547 331 S N -1.873 113.833 115.700 0.010 0.000 2.691 331 S HA -0.244 4.226 4.470 0.000 0.000 0.262 331 S C 1.725 176.347 174.600 0.037 0.000 1.284 331 S CA 2.023 60.333 58.200 0.183 0.000 1.372 331 S CB -1.744 61.532 63.200 0.127 0.000 1.693 331 S HN 2.712 nan 8.310 nan 0.000 0.647 332 S N -0.340 115.182 115.700 -0.297 0.000 3.927 332 S HA -0.373 4.097 4.470 0.000 0.000 0.618 332 S C 1.488 175.510 174.600 -0.963 0.000 2.201 332 S CA 3.454 61.351 58.200 -0.505 0.000 4.160 332 S CB -1.319 61.720 63.200 -0.268 0.000 0.266 332 S HN 1.808 nan 8.310 nan 0.000 0.760 333 V N 0.041 119.595 119.914 -0.600 0.000 2.568 333 V HA -0.104 4.016 4.120 0.000 0.000 0.253 333 V C 1.966 177.913 176.094 -0.245 0.000 1.072 333 V CA 2.673 64.788 62.300 -0.308 0.000 1.084 333 V CB -1.635 30.113 31.823 -0.124 0.000 0.676 333 V HN 0.739 nan 8.190 nan 0.000 0.469 334 Y N 1.247 121.407 120.300 -0.233 0.000 2.333 334 Y HA -0.043 4.507 4.550 0.000 0.000 0.290 334 Y C 3.087 178.917 175.900 -0.117 0.000 1.144 334 Y CA 1.381 59.217 58.100 -0.440 0.000 1.228 334 Y CB -0.886 37.292 38.460 -0.470 0.000 0.985 334 Y HN 0.404 nan 8.280 nan 0.000 0.542 335 S N -1.298 114.391 115.700 -0.018 0.000 2.412 335 S HA -0.098 4.372 4.470 0.000 0.000 0.223 335 S C 1.679 176.315 174.600 0.059 0.000 1.048 335 S CA 0.670 58.879 58.200 0.015 0.000 0.954 335 S CB -0.472 62.738 63.200 0.017 0.000 0.840 335 S HN 0.595 nan 8.310 nan 0.000 0.503 336 H N 0.265 119.376 119.070 0.068 0.000 2.289 336 H HA -0.132 4.424 4.556 0.000 0.000 0.294 336 H C 2.104 177.365 175.328 -0.113 0.000 1.095 336 H CA 1.999 58.038 56.048 -0.014 0.000 1.256 336 H CB -0.377 29.399 29.762 0.023 0.000 1.359 336 H HN 0.491 nan 8.280 nan 0.000 0.487 337 H N -0.180 118.982 119.070 0.153 0.000 2.456 337 H HA -0.029 4.527 4.556 0.000 0.000 0.296 337 H C 2.240 177.527 175.328 -0.068 0.000 1.079 337 H CA 0.856 56.968 56.048 0.107 0.000 1.322 337 H CB 0.135 30.027 29.762 0.217 0.000 1.388 337 H HN 0.472 nan 8.280 nan 0.000 0.538 338 A N 0.731 123.502 122.820 -0.082 0.000 1.862 338 A HA -0.054 4.266 4.320 0.000 0.000 0.211 338 A C 2.632 179.554 177.584 -1.104 0.000 1.220 338 A CA 1.169 52.905 52.037 -0.501 0.000 0.616 338 A CB -0.871 17.920 19.000 -0.349 0.000 0.878 338 A HN 0.254 nan 8.150 nan 0.000 0.453 339 V N -1.386 118.084 119.914 -0.740 0.000 2.720 339 V HA -0.134 3.986 4.120 0.000 0.000 0.256 339 V C 2.093 177.955 176.094 -0.387 0.000 1.082 339 V CA 1.890 63.833 62.300 -0.596 0.000 1.101 339 V CB -0.815 30.901 31.823 -0.178 0.000 0.693 339 V HN 0.466 nan 8.190 nan 0.000 0.479 340 I N 1.968 122.333 120.570 -0.341 0.000 2.916 340 I HA -0.136 4.034 4.170 0.000 0.000 0.267 340 I C 2.185 178.171 176.117 -0.219 0.000 1.263 340 I CA 1.682 62.810 61.300 -0.286 0.000 1.471 340 I CB 0.000 37.767 38.000 -0.388 0.000 1.089 340 I HN 0.658 nan 8.210 nan 0.000 0.468 341 T N -2.613 111.785 114.554 -0.260 0.000 3.069 341 T HA 0.161 4.511 4.350 0.000 0.000 0.252 341 T C 0.259 175.012 174.700 0.089 0.000 1.053 341 T CA -0.338 61.706 62.100 -0.094 0.000 0.964 341 T CB -0.236 68.591 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 0.406 4.933 4.527 0.000 0.000 0.355 342 F C 1.933 177.692 175.800 -0.068 0.000 1.121 342 F CA -1.752 56.210 58.000 -0.064 0.000 1.112 342 F CB 1.187 40.138 39.000 -0.082 0.000 1.126 342 F HN 0.164 nan 8.300 nan 0.000 0.481 343 T N -1.701 112.930 114.554 0.129 0.000 2.915 343 T HA -0.183 4.167 4.350 0.000 0.000 0.269 343 T C 1.004 175.715 174.700 0.018 0.000 1.071 343 T CA 1.210 63.338 62.100 0.048 0.000 1.132 343 T CB -0.316 68.565 68.868 0.022 0.000 0.878 343 T HN 0.494 nan 8.240 nan 0.000 0.479 344 N N 0.858 119.559 118.700 0.001 0.000 2.327 344 N HA 0.075 4.815 4.740 0.000 0.000 0.231 344 N C -0.646 174.817 175.510 -0.079 0.000 1.130 344 N CA -0.312 52.706 53.050 -0.054 0.000 0.845 344 N CB 0.085 38.512 38.487 -0.101 0.000 1.073 344 N HN 0.252 nan 8.380 nan 0.000 0.496 345 T N 2.033 116.566 114.554 -0.035 0.000 3.410 345 T HA 0.251 4.601 4.350 0.000 0.000 0.328 345 T C -1.979 172.633 174.700 -0.146 0.000 1.567 345 T CA -0.886 61.145 62.100 -0.115 0.000 1.626 345 T CB 1.921 70.813 68.868 0.039 0.000 0.939 345 T HN 0.089 nan 8.240 nan 0.000 0.656 346 P HA 0.028 nan 4.420 nan 0.000 0.230 346 P C -0.008 177.379 177.300 0.144 0.000 1.158 346 P CA 0.646 63.754 63.100 0.013 0.000 0.769 346 P CB -0.126 31.663 31.700 0.147 0.000 0.807 347 F N -3.478 116.525 119.950 0.088 0.000 2.713 347 F HA 0.723 5.250 4.527 0.000 0.000 0.311 347 F C -0.805 175.028 175.800 0.055 0.000 1.141 347 F CA -1.305 56.740 58.000 0.074 0.000 0.939 347 F CB 0.514 39.691 39.000 0.295 0.000 1.325 347 F HN -0.448 nan 8.300 nan 0.000 0.453 348 S N -0.482 115.298 115.700 0.133 0.000 2.704 348 S HA 0.504 4.974 4.470 0.000 0.000 0.296 348 S C -1.575 173.143 174.600 0.197 0.000 1.138 348 S CA -0.920 57.309 58.200 0.048 0.000 0.875 348 S CB 2.159 65.174 63.200 -0.308 0.000 1.151 348 S HN 0.818 nan 8.310 nan 0.000 0.500 349 E N 0.390 120.659 120.200 0.115 0.000 2.204 349 E HA 0.486 4.836 4.350 0.000 0.000 0.276 349 E C -1.809 174.851 176.600 0.100 0.000 0.974 349 E CA -0.495 55.717 56.400 -0.313 0.000 0.815 349 E CB 0.869 30.364 29.700 -0.341 0.000 1.119 349 E HN 0.454 nan 8.360 nan 0.000 0.393 350 F N 5.939 125.760 119.950 -0.214 0.000 2.500 350 F HA 0.315 4.842 4.527 0.000 0.000 0.349 350 F C -1.591 174.041 175.800 -0.279 0.000 1.127 350 F CA -1.083 56.797 58.000 -0.201 0.000 0.998 350 F CB 0.996 39.862 39.000 -0.223 0.000 1.237 350 F HN 0.404 nan 8.300 nan 0.000 0.439 351 L N 7.387 128.187 121.223 -0.705 0.000 2.283 351 L HA 0.374 4.714 4.340 0.000 0.000 0.287 351 L C -0.311 176.282 176.870 -0.462 0.000 1.073 351 L CA -0.315 54.251 54.840 -0.456 0.000 0.822 351 L CB 0.413 42.204 42.059 -0.446 0.000 1.186 351 L HN 0.515 nan 8.230 nan 0.000 0.436 352 M N 4.541 124.040 119.600 -0.167 0.000 2.408 352 M HA -0.003 4.477 4.480 0.000 0.000 0.363 352 M C 1.242 177.762 176.300 0.368 0.000 1.636 352 M CA 0.582 55.910 55.300 0.047 0.000 1.029 352 M CB 0.065 32.651 32.600 -0.022 0.000 2.068 352 M HN 0.793 nan 8.290 nan 0.000 0.466 353 T N -1.297 113.387 114.554 0.216 0.000 3.060 353 T HA 0.051 4.401 4.350 0.000 0.000 0.249 353 T C 0.934 175.880 174.700 0.411 0.000 1.079 353 T CA -0.130 62.167 62.100 0.329 0.000 1.013 353 T CB 0.131 69.096 68.868 0.161 0.000 0.975 353 T HN 0.585 nan 8.240 nan 0.000 0.518 354 S N 2.827 118.690 115.700 0.272 0.000 2.516 354 S HA 0.199 4.669 4.470 0.000 0.000 0.282 354 S C -1.474 173.125 174.600 -0.002 0.000 1.286 354 S CA -1.241 57.045 58.200 0.143 0.000 1.066 354 S CB 0.891 64.163 63.200 0.120 0.000 0.884 354 S HN 0.032 nan 8.310 nan 0.000 0.491 355 P HA -0.144 nan 4.420 nan 0.000 0.216 355 P C 0.512 177.732 177.300 -0.133 0.000 1.154 355 P CA 1.414 64.179 63.100 -0.559 0.000 0.865 355 P CB 0.022 31.593 31.700 -0.216 0.000 0.789 356 D N -3.032 117.355 120.400 -0.021 0.000 2.462 356 D HA 0.044 4.684 4.640 0.000 0.000 0.221 356 D C -0.127 176.159 176.300 -0.023 0.000 1.173 356 D CA -0.593 53.418 54.000 0.018 0.000 0.831 356 D CB -1.265 39.540 40.800 0.008 0.000 1.001 356 D HN 0.069 nan 8.370 nan 0.000 0.499 357 C N 0.907 120.185 119.300 -0.036 0.000 4.356 357 C HA -0.159 4.301 4.460 0.000 0.000 0.296 357 C C 1.890 176.855 174.990 -0.042 0.000 1.424 357 C CA 0.968 59.923 59.018 -0.105 0.000 2.000 357 C CB -3.296 24.261 27.740 -0.305 0.000 1.262 357 C HN 0.625 nan 8.230 nan 0.000 0.789 358 S N -1.442 114.257 115.700 -0.002 0.000 2.511 358 S HA 0.298 4.768 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 0.804 59.009 58.200 0.008 0.000 0.908 358 S CB 0.371 63.572 63.200 0.003 0.000 0.803 358 S HN 1.095 nan 8.310 nan 0.000 0.504 359 T N -0.915 113.673 114.554 0.056 0.000 2.887 359 T HA 0.645 4.995 4.350 0.000 0.000 0.292 359 T C -0.316 174.456 174.700 0.120 0.000 1.087 359 T CA -0.991 61.151 62.100 0.069 0.000 1.009 359 T CB 1.082 69.986 68.868 0.059 0.000 1.203 359 T HN 0.112 nan 8.240 nan 0.000 0.518 360 L N 1.241 122.523 121.223 0.099 0.000 2.934 360 L HA 0.357 4.697 4.340 0.000 0.000 0.233 360 L C 1.258 178.244 176.870 0.194 0.000 1.358 360 L CA -0.634 54.281 54.840 0.126 0.000 1.233 360 L CB -0.415 41.624 42.059 -0.033 0.000 1.594 360 L HN 0.576 nan 8.230 nan 0.000 0.439 361 R N 2.913 123.544 120.500 0.218 0.000 2.538 361 R HA 0.099 4.439 4.340 0.000 0.000 0.282 361 R C -2.054 174.402 176.300 0.261 0.000 1.009 361 R CA -1.184 55.031 56.100 0.192 0.000 1.063 361 R CB 0.515 30.916 30.300 0.169 0.000 0.945 361 R HN 0.032 nan 8.270 nan 0.000 0.414 362 P HA -0.093 nan 4.420 nan 0.000 0.266 362 P C -0.275 177.089 177.300 0.106 0.000 1.193 362 P CA 0.093 63.318 63.100 0.209 0.000 0.770 362 P CB 0.748 32.544 31.700 0.160 0.000 0.836 363 Q N 1.970 121.765 119.800 -0.009 0.000 2.133 363 Q HA -0.173 4.167 4.340 0.000 0.000 0.208 363 Q C 0.564 176.384 176.000 -0.301 0.000 0.991 363 Q CA 2.173 57.776 55.803 -0.333 0.000 0.867 363 Q CB -0.532 27.890 28.738 -0.526 0.000 0.911 363 Q HN 0.462 nan 8.270 nan 0.000 0.417 364 F N 0.141 120.120 119.950 0.047 0.000 2.772 364 F HA 0.269 4.796 4.527 0.000 0.000 0.302 364 F C -0.346 175.485 175.800 0.050 0.000 1.136 364 F CA -1.283 56.730 58.000 0.022 0.000 1.322 364 F CB -0.214 38.806 39.000 0.034 0.000 0.967 364 F HN -0.033 nan 8.300 nan 0.000 0.513 365 D N 2.798 123.319 120.400 0.202 0.000 2.533 365 D HA -0.015 4.626 4.640 0.000 0.000 0.236 365 D C -1.796 174.589 176.300 0.142 0.000 1.137 365 D CA -0.628 53.467 54.000 0.159 0.000 0.867 365 D CB 1.015 41.895 40.800 0.133 0.000 1.170 365 D HN 0.049 nan 8.370 nan 0.000 0.474 366 P HA 0.138 nan 4.420 nan 0.000 0.290 366 P C 0.853 178.211 177.300 0.097 0.000 1.519 366 P CA -0.266 62.896 63.100 0.104 0.000 1.189 366 P CB 0.216 31.962 31.700 0.076 0.000 1.569 367 I N -0.118 120.521 120.570 0.114 0.000 2.614 367 I HA -0.038 4.132 4.170 0.000 0.000 0.258 367 I C 0.239 176.437 176.117 0.134 0.000 1.189 367 I CA 0.973 62.329 61.300 0.094 0.000 1.462 367 I CB -0.208 37.844 38.000 0.086 0.000 1.092 367 I HN -0.141 nan 8.210 nan 0.000 0.442 368 L N 1.153 122.490 121.223 0.190 0.000 2.287 368 L HA 0.364 4.704 4.340 0.000 0.000 0.287 368 L C -0.460 176.514 176.870 0.173 0.000 1.022 368 L CA -0.275 54.708 54.840 0.237 0.000 0.814 368 L CB 1.128 43.353 42.059 0.277 0.000 1.217 368 L HN -0.075 nan 8.230 nan 0.000 0.420 369 L N 4.134 125.450 121.223 0.155 0.000 2.349 369 L HA 0.244 4.584 4.340 0.000 0.000 0.275 369 L C 0.304 177.250 176.870 0.126 0.000 1.115 369 L CA -0.415 54.491 54.840 0.111 0.000 0.820 369 L CB 0.339 42.442 42.059 0.075 0.000 1.135 369 L HN 0.660 nan 8.230 nan 0.000 0.445 370 D N 1.201 121.661 120.400 0.100 0.000 2.772 370 D HA -0.197 4.443 4.640 0.000 0.000 0.233 370 D C 0.314 176.683 176.300 0.114 0.000 1.143 370 D CA 0.876 54.934 54.000 0.096 0.000 0.700 370 D CB -0.561 40.295 40.800 0.094 0.000 1.076 370 D HN 0.678 nan 8.370 nan 0.000 0.430 371 E N 1.381 121.655 120.200 0.124 0.000 2.299 371 E HA 0.167 4.518 4.350 0.000 0.000 0.272 371 E C -1.929 174.743 176.600 0.119 0.000 1.043 371 E CA -1.274 55.208 56.400 0.137 0.000 0.895 371 E CB 0.817 30.613 29.700 0.159 0.000 1.011 371 E HN 0.032 nan 8.360 nan 0.000 0.432 372 P HA 0.032 nan 4.420 nan 0.000 0.272 372 P C -0.745 176.597 177.300 0.069 0.000 1.223 372 P CA -0.273 62.878 63.100 0.085 0.000 0.784 372 P CB 1.038 32.792 31.700 0.090 0.000 0.923 373 V N -1.659 118.238 119.914 -0.027 0.000 3.040 373 V HA 0.616 4.736 4.120 0.000 0.000 0.312 373 V C -2.881 173.031 176.094 -0.305 0.000 1.115 373 V CA -3.069 59.148 62.300 -0.139 0.000 0.998 373 V CB 1.144 32.907 31.823 -0.100 0.000 1.042 373 V HN 0.278 nan 8.190 nan 0.000 0.433 374 P HA 0.308 nan 4.420 nan 0.000 0.268 374 P C -0.846 176.208 177.300 -0.410 0.000 1.205 374 P CA 0.071 62.836 63.100 -0.558 0.000 0.771 374 P CB 0.780 31.963 31.700 -0.861 0.000 0.858 375 V N 3.921 123.658 119.914 -0.295 0.000 2.378 375 V HA 0.261 4.381 4.120 0.000 0.000 0.288 375 V C 0.596 176.542 176.094 -0.246 0.000 1.016 375 V CA -0.358 61.803 62.300 -0.231 0.000 0.840 375 V CB 0.665 32.401 31.823 -0.146 0.000 0.994 375 V HN 0.763 nan 8.190 nan 0.000 0.431 376 N N 4.300 122.833 118.700 -0.278 0.000 2.735 376 N HA -0.198 4.542 4.740 0.000 0.000 0.248 376 N C 0.967 176.262 175.510 -0.358 0.000 1.083 376 N CA 1.747 54.638 53.050 -0.266 0.000 0.703 376 N CB -1.030 37.357 38.487 -0.166 0.000 1.005 376 N HN 1.683 nan 8.380 nan 0.000 0.550 377 G N -1.306 107.114 108.800 -0.634 0.000 2.153 377 G HA2 -0.342 3.618 3.960 0.000 0.000 0.252 377 G HA3 -0.342 3.618 3.960 0.000 0.000 0.252 377 G C 0.112 174.871 174.900 -0.235 0.000 0.994 377 G CA 0.831 45.444 45.100 -0.811 0.000 0.698 377 G HN 0.780 nan 8.290 nan 0.000 0.521 378 R N -1.289 119.119 120.500 -0.154 0.000 2.774 378 R HA 0.774 5.114 4.340 0.000 0.000 0.272 378 R C -0.678 175.635 176.300 0.021 0.000 1.000 378 R CA -0.953 55.175 56.100 0.048 0.000 0.906 378 R CB 1.680 31.969 30.300 -0.019 0.000 1.227 378 R HN 0.135 nan 8.270 nan 0.000 0.468 379 I N 1.630 122.260 120.570 0.100 0.000 2.439 379 I HA 0.223 4.393 4.170 0.000 0.000 0.283 379 I C -0.279 175.814 176.117 -0.040 0.000 1.023 379 I CA -0.689 60.613 61.300 0.002 0.000 1.100 379 I CB 1.419 39.392 38.000 -0.044 0.000 1.238 379 I HN 0.497 nan 8.210 nan 0.000 0.445 380 H N 6.854 125.863 119.070 -0.101 0.000 2.707 380 H HA 0.081 4.637 4.556 0.000 0.000 0.359 380 H C 0.822 176.060 175.328 -0.150 0.000 1.113 380 H CA 0.409 56.391 56.048 -0.111 0.000 1.422 380 H CB 1.539 31.252 29.762 -0.081 0.000 1.443 380 H HN 0.682 nan 8.280 nan 0.000 0.591 381 K N 1.365 121.415 120.400 -0.584 0.000 2.152 381 K HA -0.160 4.160 4.320 0.000 0.000 0.206 381 K C 1.787 178.302 176.600 -0.142 0.000 1.048 381 K CA 1.691 57.699 56.287 -0.464 0.000 0.933 381 K CB -0.099 32.067 32.500 -0.556 0.000 0.721 381 K HN 0.466 nan 8.250 nan 0.000 0.447 382 S N 1.020 116.822 115.700 0.169 0.000 2.419 382 S HA -0.093 4.377 4.470 0.000 0.000 0.233 382 S C 2.031 176.706 174.600 0.124 0.000 1.016 382 S CA 1.046 59.370 58.200 0.207 0.000 0.974 382 S CB -0.614 62.737 63.200 0.252 0.000 0.786 382 S HN 0.167 nan 8.310 nan 0.000 0.492 383 V N 1.793 121.761 119.914 0.090 0.000 2.594 383 V HA -0.002 4.118 4.120 0.000 0.000 0.253 383 V C 2.054 178.189 176.094 0.069 0.000 1.069 383 V CA 1.362 63.696 62.300 0.057 0.000 1.082 383 V CB -0.786 31.052 31.823 0.024 0.000 0.680 383 V HN 0.549 nan 8.190 nan 0.000 0.469 384 L N -0.726 120.515 121.223 0.030 0.000 2.592 384 L HA 0.167 4.507 4.340 0.000 0.000 0.227 384 L C 0.381 177.427 176.870 0.293 0.000 1.127 384 L CA 0.091 54.977 54.840 0.077 0.000 0.884 384 L CB -0.241 41.638 42.059 -0.299 0.000 1.065 384 L HN 0.209 nan 8.230 nan 0.000 0.457 385 D N 2.584 123.127 120.400 0.239 0.000 2.767 385 D HA 0.161 4.801 4.640 0.000 0.000 0.231 385 D C 0.126 176.516 176.300 0.149 0.000 1.105 385 D CA 0.573 54.706 54.000 0.220 0.000 1.024 385 D CB 0.142 41.040 40.800 0.165 0.000 1.123 385 D HN 0.280 nan 8.370 nan 0.000 0.470 386 K N 0.507 121.011 120.400 0.173 0.000 2.512 386 K HA 0.428 4.748 4.320 0.000 0.000 0.263 386 K C -2.776 173.871 176.600 0.078 0.000 0.966 386 K CA -2.049 54.308 56.287 0.116 0.000 0.851 386 K CB 2.456 35.035 32.500 0.131 0.000 1.395 386 K HN -0.169 nan 8.250 nan 0.000 0.440 387 P HA -0.041 nan 4.420 nan 0.000 0.266 387 P C 0.481 177.742 177.300 -0.065 0.000 1.195 387 P CA 0.883 63.968 63.100 -0.025 0.000 0.768 387 P CB 0.553 32.249 31.700 -0.006 0.000 0.838 388 G N 2.322 111.022 108.800 -0.167 0.000 2.583 388 G HA2 -0.338 3.622 3.960 0.000 0.000 0.292 388 G HA3 -0.338 3.622 3.960 0.000 0.000 0.292 388 G C 0.346 174.889 174.900 -0.596 0.000 1.203 388 G CA 0.112 45.026 45.100 -0.311 0.000 0.987 388 G HN 0.423 nan 8.290 nan 0.000 0.554 389 F N 3.104 122.902 119.950 -0.253 0.000 2.692 389 F HA 0.426 4.953 4.527 0.000 0.000 0.303 389 F C 2.193 177.902 175.800 -0.151 0.000 1.114 389 F CA 1.105 58.840 58.000 -0.442 0.000 1.361 389 F CB 0.233 39.067 39.000 -0.277 0.000 1.063 389 F HN 1.521 nan 8.300 nan 0.000 0.550 390 G N 0.821 109.661 108.800 0.067 0.000 2.166 390 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 390 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 390 G C 0.177 175.177 174.900 0.168 0.000 0.986 390 G CA 0.493 45.685 45.100 0.152 0.000 0.683 390 G HN 0.519 nan 8.290 nan 0.000 0.527 391 V N -4.522 115.503 119.914 0.184 0.000 3.155 391 V HA 0.966 5.086 4.120 0.000 0.000 0.313 391 V C -0.222 176.102 176.094 0.384 0.000 1.162 391 V CA -1.395 61.046 62.300 0.236 0.000 1.048 391 V CB 2.092 34.047 31.823 0.220 0.000 1.092 391 V HN 0.239 nan 8.190 nan 0.000 0.447 392 E N 0.509 120.928 120.200 0.365 0.000 2.312 392 E HA 0.549 4.899 4.350 0.000 0.000 0.267 392 E C -1.588 175.073 176.600 0.102 0.000 0.894 392 E CA -1.067 55.513 56.400 0.300 0.000 0.773 392 E CB 2.630 32.402 29.700 0.120 0.000 1.241 392 E HN 0.711 nan 8.360 nan 0.000 0.432 393 L N 2.766 123.694 121.223 -0.492 0.000 2.360 393 L HA 0.161 4.501 4.340 0.000 0.000 0.276 393 L C -0.211 176.479 176.870 -0.300 0.000 1.121 393 L CA -0.099 54.320 54.840 -0.701 0.000 0.845 393 L CB 0.226 41.576 42.059 -1.181 0.000 1.143 393 L HN 0.371 nan 8.230 nan 0.000 0.452 394 N N 4.398 122.999 118.700 -0.165 0.000 2.508 394 N HA 0.093 4.833 4.740 0.000 0.000 0.253 394 N C 0.497 175.914 175.510 -0.155 0.000 1.145 394 N CA 0.256 53.242 53.050 -0.105 0.000 0.973 394 N CB 0.148 38.617 38.487 -0.030 0.000 1.305 394 N HN 0.616 nan 8.380 nan 0.000 0.506 395 R N 1.400 121.788 120.500 -0.187 0.000 2.328 395 R HA 0.034 4.374 4.340 0.000 0.000 0.200 395 R C -0.008 176.206 176.300 -0.143 0.000 0.983 395 R CA 0.194 56.164 56.100 -0.216 0.000 1.062 395 R CB 0.387 30.539 30.300 -0.247 0.000 0.956 395 R HN 0.453 nan 8.270 nan 0.000 0.479 396 D N -0.077 120.265 120.400 -0.097 0.000 2.347 396 D HA -0.016 4.624 4.640 0.000 0.000 0.213 396 D C 0.266 176.536 176.300 -0.050 0.000 0.985 396 D CA 0.398 54.357 54.000 -0.068 0.000 0.879 396 D CB 0.111 40.884 40.800 -0.045 0.000 0.919 396 D HN 0.140 nan 8.370 nan 0.000 0.526 397 C N 0.397 119.665 119.300 -0.053 0.000 2.604 397 C HA 0.090 4.550 4.460 0.000 0.000 0.396 397 C C 1.281 176.273 174.990 0.004 0.000 1.282 397 C CA -0.676 58.331 59.018 -0.019 0.000 2.292 397 C CB -0.162 27.561 27.740 -0.028 0.000 2.633 397 C HN 0.369 nan 8.230 nan 0.000 0.620 398 H N 2.163 121.179 119.070 -0.089 0.000 2.998 398 H HA 0.259 4.815 4.556 0.000 0.000 0.241 398 H C -0.431 174.808 175.328 -0.150 0.000 1.852 398 H CA -0.831 55.154 56.048 -0.106 0.000 1.419 398 H CB -0.291 29.424 29.762 -0.078 0.000 1.793 398 H HN 0.422 nan 8.280 nan 0.000 0.553 399 L N 4.090 125.283 121.223 -0.049 0.000 2.453 399 L HA 0.029 4.369 4.340 0.000 0.000 0.272 399 L C 0.213 176.997 176.870 -0.144 0.000 1.182 399 L CA 0.701 55.439 54.840 -0.169 0.000 0.858 399 L CB 0.495 42.352 42.059 -0.338 0.000 1.120 399 L HN 0.447 nan 8.230 nan 0.000 0.474 400 K N 3.582 123.789 120.400 -0.321 0.000 2.207 400 K HA 0.436 4.756 4.320 0.000 0.000 0.255 400 K C -0.441 176.138 176.600 -0.035 0.000 0.941 400 K CA -0.625 55.443 56.287 -0.364 0.000 0.825 400 K CB 1.990 33.897 32.500 -0.988 0.000 1.119 400 K HN 0.402 nan 8.250 nan 0.000 0.430 401 R N 4.213 124.750 120.500 0.061 0.000 2.396 401 R HA 0.188 4.528 4.340 0.000 0.000 0.292 401 R C -1.533 174.748 176.300 -0.033 0.000 1.240 401 R CA -1.364 54.727 56.100 -0.015 0.000 1.270 401 R CB 0.589 30.844 30.300 -0.075 0.000 1.108 401 R HN 0.340 nan 8.270 nan 0.000 0.573 402 P HA -0.102 nan 4.420 nan 0.000 0.221 402 P C -0.649 176.319 177.300 -0.554 0.000 1.150 402 P CA 1.126 64.073 63.100 -0.255 0.000 0.800 402 P CB 0.294 31.847 31.700 -0.245 0.000 0.787 403 Y N -1.446 118.876 120.300 0.036 0.000 2.576 403 Y HA 0.549 5.099 4.550 0.000 0.000 0.346 403 Y C 0.529 176.406 175.900 -0.038 0.000 1.018 403 Y CA -0.768 57.330 58.100 -0.002 0.000 1.050 403 Y CB 1.936 40.384 38.460 -0.021 0.000 1.280 403 Y HN -0.291 nan 8.280 nan 0.000 0.474 404 S N 0.635 116.424 115.700 0.149 0.000 2.651 404 S HA 0.643 5.113 4.470 0.000 0.000 0.279 404 S C -1.516 173.155 174.600 0.119 0.000 1.148 404 S CA -0.886 57.350 58.200 0.060 0.000 0.837 404 S CB 2.168 65.354 63.200 -0.024 0.000 1.138 404 S HN 0.842 nan 8.310 nan 0.000 0.478 405 H N 0.000 119.039 119.070 -0.051 0.000 2.539 405 H HA 0.000 4.556 4.556 0.000 0.000 0.296 405 H CA 0.000 56.017 56.048 -0.051 0.000 1.023 405 H CB 0.000 29.720 29.762 -0.071 0.000 1.292 405 H HN 0.000 nan 8.280 nan 0.000 0.496