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 2p3z_1_B DATA FIRST_RESID 1 DATA SEQUENCE LENIMTLPKI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.873 176.870 0.004 0.000 1.165 1 L CA 0.000 54.843 54.840 0.004 0.000 0.813 1 L CB 0.000 42.061 42.059 0.004 0.000 0.961 2 E N 1.093 121.296 120.200 0.004 0.000 2.413 2 E HA 0.199 4.550 4.350 0.001 0.000 0.263 2 E C -0.729 175.875 176.600 0.006 0.000 1.015 2 E CA 0.481 56.883 56.400 0.004 0.000 0.916 2 E CB 0.223 29.925 29.700 0.004 0.000 0.947 2 E HN 0.333 nan 8.360 nan 0.000 0.440 3 N N 2.531 121.235 118.700 0.006 0.000 2.530 3 N HA 0.217 4.957 4.740 0.001 0.000 0.273 3 N C -0.171 175.344 175.510 0.009 0.000 1.173 3 N CA -0.399 52.655 53.050 0.007 0.000 0.967 3 N CB 0.444 38.935 38.487 0.007 0.000 1.109 3 N HN 0.455 nan 8.380 nan 0.000 0.453 4 I N -1.136 119.441 120.570 0.012 0.000 2.938 4 I HA 0.080 4.250 4.170 0.001 0.000 0.285 4 I C 0.658 176.783 176.117 0.014 0.000 1.182 4 I CA -0.701 60.608 61.300 0.015 0.000 1.388 4 I CB 0.435 38.448 38.000 0.022 0.000 1.390 4 I HN 0.492 nan 8.210 nan 0.000 0.600 5 M N 3.475 123.083 119.600 0.014 0.000 2.255 5 M HA -0.034 4.447 4.480 0.001 0.000 0.356 5 M C 0.332 176.646 176.300 0.024 0.000 1.338 5 M CA 0.714 56.022 55.300 0.014 0.000 0.962 5 M CB 0.275 32.881 32.600 0.009 0.000 1.877 5 M HN 0.903 nan 8.290 nan 0.000 0.463 6 T N 6.344 120.910 114.554 0.020 0.000 2.780 6 T HA 0.506 4.856 4.350 0.001 0.000 0.294 6 T C -0.613 174.107 174.700 0.032 0.000 0.949 6 T CA -0.679 61.435 62.100 0.023 0.000 1.074 6 T CB 0.108 68.986 68.868 0.016 0.000 0.910 6 T HN 0.641 nan 8.240 nan 0.000 0.501 7 L N 7.620 128.868 121.223 0.042 0.000 2.334 7 L HA 0.584 4.924 4.340 0.001 0.000 0.276 7 L C -1.654 175.240 176.870 0.040 0.000 1.014 7 L CA -2.193 52.683 54.840 0.060 0.000 0.815 7 L CB 2.025 44.145 42.059 0.101 0.000 1.268 7 L HN 0.595 nan 8.230 nan 0.000 0.428 8 P HA 0.287 nan 4.420 nan 0.000 0.278 8 P C -1.213 176.095 177.300 0.014 0.000 1.258 8 P CA -0.734 62.380 63.100 0.023 0.000 0.811 8 P CB 0.980 32.695 31.700 0.025 0.000 1.063 9 K N 0.733 121.131 120.400 -0.003 0.000 2.138 9 K HA 0.376 4.697 4.320 0.001 0.000 0.251 9 K C 0.467 177.056 176.600 -0.018 0.000 1.015 9 K CA -0.702 55.575 56.287 -0.015 0.000 0.917 9 K CB 0.283 32.768 32.500 -0.024 0.000 1.021 9 K HN 0.445 nan 8.250 nan 0.000 0.485 10 I N 1.838 122.395 120.570 -0.022 0.000 2.441 10 I HA 0.002 4.172 4.170 0.001 0.000 0.287 10 I C 1.512 177.596 176.117 -0.055 0.000 1.049 10 I CA 0.109 61.397 61.300 -0.019 0.000 1.381 10 I CB 0.880 38.878 38.000 -0.004 0.000 1.409 10 I HN 0.576 nan 8.210 nan 0.000 0.523 11 K N 4.452 124.788 120.400 -0.107 0.000 2.240 11 K HA 0.195 4.516 4.320 0.001 0.000 0.202 11 K C 0.034 176.441 176.600 -0.321 0.000 1.053 11 K CA 0.859 56.970 56.287 -0.293 0.000 0.973 11 K CB 0.440 32.650 32.500 -0.484 0.000 0.924 11 K HN 0.523 nan 8.250 nan 0.000 0.477 12 H N -0.944 118.155 119.070 0.048 0.000 2.851 12 H HA 0.403 4.960 4.556 0.001 0.000 0.372 12 H C -1.580 173.791 175.328 0.071 0.000 1.158 12 H CA -0.973 55.107 56.048 0.053 0.000 1.159 12 H CB 1.598 31.373 29.762 0.021 0.000 1.757 12 H HN -0.037 nan 8.280 nan 0.000 0.546 13 V N 2.354 122.410 119.914 0.236 0.000 2.769 13 V HA 0.664 4.785 4.120 0.001 0.000 0.312 13 V C -0.831 175.331 176.094 0.114 0.000 1.061 13 V CA -0.504 61.888 62.300 0.154 0.000 0.931 13 V CB 2.069 33.955 31.823 0.105 0.000 1.010 13 V HN 0.747 nan 8.190 nan 0.000 0.433 14 R N 3.428 123.909 120.500 -0.033 0.000 2.668 14 R HA 0.850 5.190 4.340 0.001 0.000 0.272 14 R C -1.419 174.640 176.300 -0.402 0.000 1.019 14 R CA -0.405 55.519 56.100 -0.294 0.000 0.894 14 R CB 2.312 32.291 30.300 -0.535 0.000 1.228 14 R HN 0.916 nan 8.270 nan 0.000 0.460 15 A N 2.047 124.564 122.820 -0.506 0.000 2.393 15 A HA 0.777 5.098 4.320 0.001 0.000 0.306 15 A C -1.621 175.716 177.584 -0.411 0.000 1.050 15 A CA -0.603 51.271 52.037 -0.272 0.000 0.724 15 A CB 1.337 20.327 19.000 -0.016 0.000 1.248 15 A HN 0.543 nan 8.150 nan 0.000 0.424 16 W N 0.973 122.376 121.300 0.172 0.000 2.975 16 W HA 0.645 5.305 4.660 0.001 0.000 0.342 16 W C -0.938 175.734 176.519 0.255 0.000 1.168 16 W CA -0.658 56.780 57.345 0.156 0.000 1.141 16 W CB 1.936 31.421 29.460 0.042 0.000 1.445 16 W HN 0.788 nan 8.180 nan 0.000 0.560 17 F N 1.093 121.232 119.950 0.315 0.000 2.620 17 F HA 0.841 5.368 4.527 0.001 0.000 0.320 17 F C -0.692 175.205 175.800 0.162 0.000 1.069 17 F CA -1.462 56.661 58.000 0.204 0.000 0.953 17 F CB 1.376 40.465 39.000 0.148 0.000 1.322 17 F HN 0.218 nan 8.300 nan 0.000 0.479 18 I N -0.079 120.621 120.570 0.217 0.000 2.892 18 I HA 0.968 5.139 4.170 0.001 0.000 0.306 18 I C 0.166 176.442 176.117 0.265 0.000 1.078 18 I CA -0.718 60.647 61.300 0.108 0.000 1.032 18 I CB 1.708 39.737 38.000 0.049 0.000 1.229 18 I HN 1.310 nan 8.210 nan 0.000 0.435 19 G N 2.508 111.432 108.800 0.207 0.000 2.645 19 G HA2 0.316 4.276 3.960 0.001 0.000 0.239 19 G HA3 0.316 4.276 3.960 0.001 0.000 0.239 19 G C 0.355 175.397 174.900 0.236 0.000 1.331 19 G CA 0.095 45.304 45.100 0.182 0.000 0.890 19 G HN 2.737 nan 8.290 nan 0.000 0.572 20 G N -2.254 106.630 108.800 0.141 0.000 2.877 20 G HA2 0.324 4.284 3.960 0.001 0.000 0.279 20 G HA3 0.324 4.284 3.960 0.001 0.000 0.279 20 G C 1.379 176.327 174.900 0.080 0.000 1.431 20 G CA 1.464 46.619 45.100 0.091 0.000 0.883 20 G HN 2.516 nan 8.290 nan 0.000 0.547 21 A N -0.987 121.849 122.820 0.027 0.000 2.076 21 A HA 0.199 4.519 4.320 0.001 0.000 0.220 21 A C 2.361 179.971 177.584 0.044 0.000 1.160 21 A CA 2.989 55.039 52.037 0.022 0.000 0.653 21 A CB -0.615 18.382 19.000 -0.005 0.000 0.801 21 A HN 2.362 nan 8.150 nan 0.000 0.455 22 T N -4.437 110.158 114.554 0.069 0.000 3.186 22 T HA 0.697 5.047 4.350 0.001 0.000 0.257 22 T C 0.338 175.199 174.700 0.269 0.000 1.029 22 T CA 0.524 62.700 62.100 0.128 0.000 0.916 22 T CB 0.048 68.958 68.868 0.071 0.000 1.041 22 T HN 0.785 nan 8.240 nan 0.000 0.562 23 A N 1.017 123.983 122.820 0.243 0.000 3.742 23 A HA 0.671 4.991 4.320 0.001 0.000 0.282 23 A C -1.400 176.246 177.584 0.104 0.000 1.117 23 A CA -0.960 51.188 52.037 0.185 0.000 0.624 23 A CB 0.464 19.600 19.000 0.227 0.000 1.548 23 A HN 0.335 nan 8.150 nan 0.000 0.723 24 E N 1.389 121.633 120.200 0.073 0.000 2.152 24 E HA 0.317 4.667 4.350 0.001 0.000 0.285 24 E C -0.453 176.184 176.600 0.062 0.000 1.043 24 E CA -0.383 56.045 56.400 0.047 0.000 0.839 24 E CB 0.826 30.541 29.700 0.025 0.000 1.069 24 E HN 0.494 nan 8.360 nan 0.000 0.399 25 K N 1.397 121.827 120.400 0.050 0.000 2.319 25 K HA 0.185 4.506 4.320 0.001 0.000 0.265 25 K C 0.790 177.417 176.600 0.046 0.000 1.000 25 K CA 0.529 56.844 56.287 0.046 0.000 0.943 25 K CB 0.554 33.072 32.500 0.030 0.000 0.950 25 K HN 0.572 nan 8.250 nan 0.000 0.485 26 G N 1.486 110.313 108.800 0.046 0.000 2.136 26 G HA2 -0.302 3.658 3.960 0.001 0.000 0.242 26 G HA3 -0.302 3.658 3.960 0.001 0.000 0.242 26 G C 0.826 175.765 174.900 0.065 0.000 0.989 26 G CA 0.355 45.486 45.100 0.052 0.000 0.682 26 G HN 0.934 nan 8.290 nan 0.000 0.522 27 A N -0.520 122.342 122.820 0.069 0.000 2.019 27 A HA 0.448 4.768 4.320 0.001 0.000 0.219 27 A C 2.950 180.579 177.584 0.076 0.000 1.164 27 A CA 2.238 54.320 52.037 0.075 0.000 0.644 27 A CB -0.583 18.467 19.000 0.082 0.000 0.805 27 A HN 2.704 nan 8.150 nan 0.000 0.449 28 G N -1.838 107.006 108.800 0.074 0.000 2.531 28 G HA2 0.189 4.149 3.960 0.001 0.000 0.274 28 G HA3 0.189 4.149 3.960 0.001 0.000 0.274 28 G C 1.385 176.326 174.900 0.069 0.000 1.159 28 G CA 0.946 46.095 45.100 0.082 0.000 0.969 28 G HN 2.428 nan 8.290 nan 0.000 0.554 29 G N -1.639 107.218 108.800 0.095 0.000 2.527 29 G HA2 0.198 4.158 3.960 0.001 0.000 0.268 29 G HA3 0.198 4.158 3.960 0.001 0.000 0.268 29 G C 1.910 176.770 174.900 -0.067 0.000 1.175 29 G CA 2.004 47.141 45.100 0.061 0.000 0.962 29 G HN 2.438 nan 8.290 nan 0.000 0.560 30 G N 0.051 108.694 108.800 -0.262 0.000 2.408 30 G HA2 0.127 4.087 3.960 0.001 0.000 0.217 30 G HA3 0.127 4.087 3.960 0.001 0.000 0.217 30 G C 0.720 175.359 174.900 -0.434 0.000 1.150 30 G CA 1.554 46.293 45.100 -0.603 0.000 0.776 30 G HN 0.911 nan 8.290 nan 0.000 0.542 31 D N -0.306 119.998 120.400 -0.161 0.000 2.374 31 D HA 0.183 4.823 4.640 0.001 0.000 0.240 31 D C 0.847 177.129 176.300 -0.031 0.000 1.229 31 D CA -0.822 53.156 54.000 -0.037 0.000 0.895 31 D CB 0.209 41.048 40.800 0.065 0.000 1.046 31 D HN 0.335 nan 8.370 nan 0.000 0.498 32 Y N 1.747 122.085 120.300 0.064 0.000 2.384 32 Y HA -0.135 4.415 4.550 0.001 0.000 0.289 32 Y C 1.502 177.220 175.900 -0.302 0.000 1.152 32 Y CA 1.095 59.118 58.100 -0.127 0.000 1.258 32 Y CB -0.335 37.992 38.460 -0.221 0.000 0.979 32 Y HN 0.612 nan 8.280 nan 0.000 0.549 33 H N -2.206 116.959 119.070 0.158 0.000 2.586 33 H HA 0.104 4.660 4.556 0.001 0.000 0.273 33 H C 0.111 175.397 175.328 -0.070 0.000 0.997 33 H CA -0.120 55.908 56.048 -0.033 0.000 1.177 33 H CB 0.256 29.996 29.762 -0.036 0.000 1.471 33 H HN 0.017 nan 8.280 nan 0.000 0.538 34 D N 1.994 122.432 120.400 0.062 0.000 2.688 34 D HA 0.033 4.673 4.640 0.001 0.000 0.228 34 D C -0.258 176.053 176.300 0.018 0.000 1.116 34 D CA -0.035 53.988 54.000 0.038 0.000 1.023 34 D CB -0.039 40.796 40.800 0.059 0.000 1.100 34 D HN 0.231 nan 8.370 nan 0.000 0.487 35 Q N -0.067 119.720 119.800 -0.022 0.000 2.378 35 Q HA 0.591 4.932 4.340 0.001 0.000 0.276 35 Q C 0.687 176.708 176.000 0.036 0.000 1.083 35 Q CA -1.035 54.766 55.803 -0.004 0.000 0.856 35 Q CB 1.302 29.935 28.738 -0.176 0.000 1.383 35 Q HN 0.312 nan 8.270 nan 0.000 0.458 36 G N -0.513 108.347 108.800 0.100 0.000 2.504 36 G HA2 0.450 4.410 3.960 0.001 0.000 0.257 36 G HA3 0.450 4.410 3.960 0.001 0.000 0.257 36 G C 0.062 175.007 174.900 0.074 0.000 1.451 36 G CA -0.027 45.120 45.100 0.078 0.000 1.059 36 G HN 0.498 nan 8.290 nan 0.000 0.550 37 G N -1.944 106.893 108.800 0.061 0.000 2.599 37 G HA2 0.309 4.269 3.960 0.001 0.000 0.264 37 G HA3 0.309 4.269 3.960 0.001 0.000 0.264 37 G C 0.514 175.458 174.900 0.073 0.000 1.200 37 G CA 0.095 45.227 45.100 0.053 0.000 0.896 37 G HN 0.765 nan 8.290 nan 0.000 0.536 38 N N -0.593 118.147 118.700 0.067 0.000 2.693 38 N HA -0.182 4.559 4.740 0.001 0.000 0.249 38 N C -0.188 175.381 175.510 0.098 0.000 1.119 38 N CA 0.728 53.822 53.050 0.072 0.000 0.717 38 N CB -0.719 37.798 38.487 0.050 0.000 1.071 38 N HN 0.632 nan 8.380 nan 0.000 0.555 39 H N 0.499 119.578 119.070 0.015 0.000 2.548 39 H HA 0.027 4.584 4.556 0.001 0.000 0.331 39 H C 1.496 176.820 175.328 -0.006 0.000 1.093 39 H CA -0.146 55.899 56.048 -0.005 0.000 1.367 39 H CB 0.317 30.018 29.762 -0.103 0.000 1.455 39 H HN 0.329 nan 8.280 nan 0.000 0.519 40 W N 5.221 126.677 121.300 0.260 0.000 2.364 40 W HA -0.138 4.523 4.660 0.001 0.000 0.281 40 W C 1.070 177.724 176.519 0.225 0.000 1.219 40 W CA 0.407 57.879 57.345 0.211 0.000 1.220 40 W CB -0.825 28.733 29.460 0.163 0.000 1.127 40 W HN 0.527 nan 8.180 nan 0.000 0.556 41 I N 1.352 121.388 120.570 -0.889 0.000 3.001 41 I HA -0.193 3.977 4.170 0.001 0.000 0.268 41 I C 0.990 176.797 176.117 -0.517 0.000 1.267 41 I CA 1.777 62.349 61.300 -1.214 0.000 1.472 41 I CB -0.337 36.806 38.000 -1.428 0.000 1.089 41 I HN -0.159 nan 8.210 nan 0.000 0.468 42 D N -0.164 120.074 120.400 -0.270 0.000 2.479 42 D HA 0.003 4.643 4.640 0.001 0.000 0.218 42 D C -0.044 176.232 176.300 -0.039 0.000 1.177 42 D CA -0.088 53.812 54.000 -0.166 0.000 0.830 42 D CB 0.091 40.806 40.800 -0.141 0.000 1.014 42 D HN 0.046 nan 8.370 nan 0.000 0.503 43 D N 0.170 120.601 120.400 0.051 0.000 2.522 43 D HA 0.026 4.666 4.640 0.001 0.000 0.218 43 D C -0.100 176.346 176.300 0.243 0.000 1.149 43 D CA 0.034 54.124 54.000 0.150 0.000 0.981 43 D CB -0.627 40.294 40.800 0.202 0.000 1.041 43 D HN 0.174 nan 8.370 nan 0.000 0.518 44 H N 3.270 122.360 119.070 0.034 0.000 2.692 44 H HA -0.173 4.384 4.556 0.001 0.000 0.316 44 H C -0.609 174.733 175.328 0.023 0.000 1.176 44 H CA 0.225 56.268 56.048 -0.009 0.000 1.142 44 H CB -0.744 28.956 29.762 -0.104 0.000 1.475 44 H HN 0.407 nan 8.280 nan 0.000 0.423 45 I N 1.089 121.638 120.570 -0.035 0.000 2.395 45 I HA 0.220 4.390 4.170 0.001 0.000 0.289 45 I C 1.441 177.493 176.117 -0.109 0.000 1.023 45 I CA 0.073 61.310 61.300 -0.105 0.000 1.350 45 I CB 1.177 39.080 38.000 -0.161 0.000 1.409 45 I HN 0.377 nan 8.210 nan 0.000 0.507 46 A N 5.734 128.510 122.820 -0.073 0.000 2.477 46 A HA 0.490 4.811 4.320 0.001 0.000 0.246 46 A C 0.506 178.170 177.584 0.133 0.000 1.078 46 A CA 0.104 52.153 52.037 0.020 0.000 0.770 46 A CB 0.038 19.075 19.000 0.062 0.000 1.011 46 A HN 0.888 nan 8.150 nan 0.000 0.494 47 T N -0.736 113.909 114.554 0.152 0.000 2.787 47 T HA 0.618 4.969 4.350 0.001 0.000 0.297 47 T C -2.677 172.071 174.700 0.081 0.000 1.221 47 T CA -1.224 61.026 62.100 0.250 0.000 1.006 47 T CB 1.334 70.370 68.868 0.280 0.000 1.328 47 T HN 0.141 nan 8.240 nan 0.000 0.509 48 P HA 0.070 nan 4.420 nan 0.000 0.228 48 P C 1.162 178.367 177.300 -0.159 0.000 1.151 48 P CA 0.787 63.818 63.100 -0.114 0.000 0.770 48 P CB 0.014 31.604 31.700 -0.183 0.000 0.786 49 M N -1.704 117.780 119.600 -0.193 0.000 2.441 49 M HA 0.090 4.570 4.480 0.001 0.000 0.244 49 M C 1.600 177.917 176.300 0.028 0.000 1.122 49 M CA 0.806 56.039 55.300 -0.111 0.000 1.041 49 M CB -0.929 31.415 32.600 -0.428 0.000 1.438 49 M HN -0.016 nan 8.290 nan 0.000 0.484 50 S N 0.867 116.553 115.700 -0.024 0.000 2.515 50 S HA -0.093 4.377 4.470 0.001 0.000 0.231 50 S C 1.636 176.080 174.600 -0.259 0.000 0.987 50 S CA 0.457 58.649 58.200 -0.014 0.000 0.936 50 S CB -0.556 62.657 63.200 0.022 0.000 0.766 50 S HN 0.608 nan 8.310 nan 0.000 0.528 51 K N -0.163 119.865 120.400 -0.620 0.000 2.360 51 K HA -0.073 4.247 4.320 0.001 0.000 0.201 51 K C -0.531 175.724 176.600 -0.576 0.000 1.046 51 K CA 0.474 56.118 56.287 -1.071 0.000 0.945 51 K CB -0.411 31.546 32.500 -0.905 0.000 0.750 51 K HN 0.425 nan 8.250 nan 0.000 0.464 52 Y N 2.626 122.846 120.300 -0.134 0.000 2.327 52 Y HA 0.188 4.738 4.550 0.001 0.000 0.336 52 Y C 1.458 177.352 175.900 -0.009 0.000 1.035 52 Y CA -1.375 56.722 58.100 -0.005 0.000 1.165 52 Y CB 1.471 40.032 38.460 0.169 0.000 1.181 52 Y HN 0.027 nan 8.280 nan 0.000 0.494 53 R N -0.062 120.518 120.500 0.133 0.000 2.105 53 R HA -0.177 4.164 4.340 0.001 0.000 0.239 53 R C 0.398 176.682 176.300 -0.027 0.000 1.135 53 R CA 2.121 58.254 56.100 0.055 0.000 0.967 53 R CB -0.153 30.178 30.300 0.051 0.000 0.861 53 R HN 0.466 nan 8.270 nan 0.000 0.442 54 D N -0.098 120.211 120.400 -0.151 0.000 2.264 54 D HA -0.101 4.539 4.640 0.001 0.000 0.208 54 D C 0.521 176.434 176.300 -0.647 0.000 0.966 54 D CA 1.067 54.790 54.000 -0.462 0.000 0.864 54 D CB 0.057 40.408 40.800 -0.749 0.000 0.933 54 D HN 0.425 nan 8.370 nan 0.000 0.499 55 Y N -0.210 120.155 120.300 0.108 0.000 2.612 55 Y HA 0.245 4.795 4.550 0.001 0.000 0.250 55 Y C 1.796 177.756 175.900 0.099 0.000 1.175 55 Y CA -0.543 57.643 58.100 0.143 0.000 1.205 55 Y CB 0.199 38.791 38.460 0.220 0.000 1.201 55 Y HN -0.091 nan 8.280 nan 0.000 0.532 56 E N 0.719 120.975 120.200 0.094 0.000 2.072 56 E HA -0.245 4.105 4.350 0.001 0.000 0.190 56 E C 1.946 178.443 176.600 -0.173 0.000 0.982 56 E CA 1.210 57.593 56.400 -0.029 0.000 0.803 56 E CB 0.300 30.002 29.700 0.003 0.000 0.755 56 E HN 0.371 nan 8.360 nan 0.000 0.453 57 Q N 0.657 120.435 119.800 -0.036 0.000 2.137 57 Q HA 0.026 4.366 4.340 0.001 0.000 0.198 57 Q C 0.185 176.180 176.000 -0.009 0.000 0.960 57 Q CA 0.757 56.571 55.803 0.019 0.000 0.847 57 Q CB 0.297 29.097 28.738 0.104 0.000 0.915 57 Q HN 0.067 nan 8.270 nan 0.000 0.448 58 S N -0.938 114.759 115.700 -0.005 0.000 2.521 58 S HA 0.450 4.920 4.470 0.001 0.000 0.295 58 S C 0.122 174.667 174.600 -0.090 0.000 1.098 58 S CA -0.793 57.379 58.200 -0.047 0.000 0.999 58 S CB 1.019 64.194 63.200 -0.042 0.000 1.034 58 S HN 0.375 nan 8.310 nan 0.000 0.483 59 R N 2.318 122.669 120.500 -0.248 0.000 2.119 59 R HA -0.004 4.337 4.340 0.001 0.000 0.222 59 R C 2.003 177.775 176.300 -0.880 0.000 1.088 59 R CA 1.062 56.781 56.100 -0.635 0.000 0.984 59 R CB -0.192 29.745 30.300 -0.605 0.000 0.884 59 R HN 0.723 nan 8.270 nan 0.000 0.447 60 Q N 0.510 120.040 119.800 -0.451 0.000 2.152 60 Q HA -0.183 4.158 4.340 0.001 0.000 0.206 60 Q C 2.235 178.083 176.000 -0.254 0.000 0.985 60 Q CA 2.114 57.721 55.803 -0.328 0.000 0.863 60 Q CB -0.149 28.486 28.738 -0.172 0.000 0.904 60 Q HN 0.373 nan 8.270 nan 0.000 0.422 61 S N 0.882 116.496 115.700 -0.143 0.000 2.383 61 S HA -0.183 4.288 4.470 0.001 0.000 0.229 61 S C 1.714 176.442 174.600 0.213 0.000 1.030 61 S CA 1.346 59.583 58.200 0.062 0.000 1.002 61 S CB -0.655 62.624 63.200 0.133 0.000 0.829 61 S HN 0.579 nan 8.310 nan 0.000 0.467 62 F N 1.021 121.061 119.950 0.151 0.000 2.780 62 F HA 0.584 5.112 4.527 0.000 0.000 0.299 62 F C 1.345 177.081 175.800 -0.107 0.000 1.146 62 F CA -0.374 57.550 58.000 -0.127 0.000 1.428 62 F CB -0.683 38.125 39.000 -0.320 0.000 1.115 62 F HN 0.373 nan 8.300 nan 0.000 0.583 63 G N 1.430 110.060 108.800 -0.283 0.000 2.186 63 G HA2 -0.244 3.716 3.960 0.001 0.000 0.130 63 G HA3 -0.244 3.716 3.960 0.001 0.000 0.130 63 G C 0.646 175.434 174.900 -0.187 0.000 1.031 63 G CA 0.057 45.067 45.100 -0.150 0.000 0.697 63 G HN 0.540 nan 8.290 nan 0.000 0.494 64 I N 0.646 120.929 120.570 -0.478 0.000 3.010 64 I HA -0.099 4.071 4.170 0.001 0.000 0.271 64 I C 1.700 177.762 176.117 -0.092 0.000 1.293 64 I CA 1.700 62.835 61.300 -0.274 0.000 1.452 64 I CB 0.083 37.763 38.000 -0.534 0.000 1.082 64 I HN 0.434 nan 8.210 nan 0.000 0.484 65 N N -0.150 118.496 118.700 -0.089 0.000 2.200 65 N HA -0.037 4.704 4.740 0.001 0.000 0.224 65 N C 1.256 176.767 175.510 0.000 0.000 1.179 65 N CA 0.684 53.727 53.050 -0.012 0.000 0.877 65 N CB -0.448 38.021 38.487 -0.030 0.000 1.072 65 N HN 0.296 nan 8.380 nan 0.000 0.519 66 V N -1.583 118.324 119.914 -0.012 0.000 2.626 66 V HA 0.005 4.126 4.120 0.001 0.000 0.252 66 V C 1.919 178.008 176.094 -0.009 0.000 1.067 66 V CA 0.875 63.169 62.300 -0.010 0.000 1.081 66 V CB -0.637 31.174 31.823 -0.019 0.000 0.686 66 V HN 0.145 nan 8.190 nan 0.000 0.468 67 L N 0.683 121.907 121.223 0.001 0.000 2.102 67 L HA 0.436 4.776 4.340 0.001 0.000 0.202 67 L C 1.814 178.695 176.870 0.019 0.000 1.076 67 L CA 1.063 55.897 54.840 -0.009 0.000 0.761 67 L CB -1.177 40.881 42.059 -0.003 0.000 0.921 67 L HN 0.661 nan 8.230 nan 0.000 0.444 68 G N 0.131 108.967 108.800 0.060 0.000 2.598 68 G HA2 -0.262 3.698 3.960 0.001 0.000 0.244 68 G HA3 -0.262 3.698 3.960 0.001 0.000 0.244 68 G C -0.150 174.812 174.900 0.104 0.000 1.302 68 G CA -0.212 44.950 45.100 0.102 0.000 0.903 68 G HN 0.147 nan 8.290 nan 0.000 0.575 69 T N 0.883 115.526 114.554 0.148 0.000 2.771 69 T HA 0.528 4.879 4.350 0.001 0.000 0.281 69 T C 0.090 174.898 174.700 0.181 0.000 0.982 69 T CA -0.014 62.153 62.100 0.112 0.000 0.978 69 T CB 1.412 70.325 68.868 0.074 0.000 0.930 69 T HN 0.959 nan 8.240 nan 0.000 0.447 70 L N 5.001 126.307 121.223 0.137 0.000 2.312 70 L HA 0.699 5.040 4.340 0.001 0.000 0.281 70 L C -1.234 175.745 176.870 0.181 0.000 1.070 70 L CA -0.227 54.722 54.840 0.183 0.000 0.805 70 L CB 0.485 42.626 42.059 0.136 0.000 1.174 70 L HN 0.530 nan 8.230 nan 0.000 0.434 71 I N 5.380 126.112 120.570 0.270 0.000 2.418 71 I HA 0.427 4.598 4.170 0.001 0.000 0.287 71 I C -0.787 175.537 176.117 0.344 0.000 1.008 71 I CA -0.361 61.139 61.300 0.333 0.000 1.104 71 I CB 1.941 40.199 38.000 0.431 0.000 1.264 71 I HN 0.256 nan 8.210 nan 0.000 0.438 72 V N 5.636 125.725 119.914 0.292 0.000 2.459 72 V HA 0.480 4.601 4.120 0.001 0.000 0.295 72 V C -0.162 176.136 176.094 0.339 0.000 1.029 72 V CA -0.637 61.807 62.300 0.240 0.000 0.874 72 V CB 1.724 33.635 31.823 0.148 0.000 0.985 72 V HN 0.755 nan 8.190 nan 0.000 0.438 73 E N 3.792 124.178 120.200 0.310 0.000 2.210 73 E HA 0.631 4.982 4.350 0.001 0.000 0.266 73 E C -1.832 174.910 176.600 0.237 0.000 0.883 73 E CA -0.514 56.106 56.400 0.368 0.000 0.761 73 E CB 2.260 32.277 29.700 0.529 0.000 1.156 73 E HN 0.455 nan 8.360 nan 0.000 0.412 74 V N 4.045 124.097 119.914 0.231 0.000 2.435 74 V HA 0.322 4.442 4.120 0.001 0.000 0.290 74 V C -0.242 175.959 176.094 0.178 0.000 1.030 74 V CA -0.642 61.764 62.300 0.176 0.000 0.881 74 V CB 1.513 33.419 31.823 0.139 0.000 0.983 74 V HN 0.727 nan 8.190 nan 0.000 0.445 75 E N 3.486 123.783 120.200 0.162 0.000 2.165 75 E HA 0.684 5.034 4.350 0.001 0.000 0.266 75 E C -0.226 176.419 176.600 0.075 0.000 0.889 75 E CA -0.593 55.895 56.400 0.146 0.000 0.756 75 E CB 1.716 31.537 29.700 0.202 0.000 1.131 75 E HN 0.855 nan 8.360 nan 0.000 0.411 76 A N 3.820 126.680 122.820 0.067 0.000 2.346 76 A HA 0.118 4.439 4.320 0.001 0.000 0.252 76 A C 0.802 178.387 177.584 0.002 0.000 1.089 76 A CA -0.145 51.910 52.037 0.031 0.000 0.797 76 A CB 0.391 19.420 19.000 0.049 0.000 1.047 76 A HN 0.921 nan 8.150 nan 0.000 0.494 77 E N 0.308 120.497 120.200 -0.020 0.000 2.268 77 E HA -0.173 4.177 4.350 0.001 0.000 0.195 77 E C 0.755 177.355 176.600 -0.000 0.000 0.995 77 E CA 1.156 57.538 56.400 -0.031 0.000 0.836 77 E CB -0.065 29.614 29.700 -0.036 0.000 0.763 77 E HN 0.771 nan 8.360 nan 0.000 0.491 78 N N 0.301 119.011 118.700 0.016 0.000 2.383 78 N HA -0.042 4.698 4.740 0.001 0.000 0.192 78 N C 0.193 175.724 175.510 0.035 0.000 1.141 78 N CA 0.224 53.288 53.050 0.024 0.000 0.851 78 N CB 0.190 38.693 38.487 0.026 0.000 0.976 78 N HN 0.008 nan 8.380 nan 0.000 0.465 79 R N -1.994 118.532 120.500 0.043 0.000 3.728 79 R HA -0.163 4.177 4.340 0.001 0.000 0.478 79 R C -0.597 175.748 176.300 0.075 0.000 0.932 79 R CA 0.952 57.089 56.100 0.062 0.000 1.317 79 R CB -1.789 28.545 30.300 0.057 0.000 1.987 79 R HN 0.439 nan 8.270 nan 0.000 0.509 80 Q N 1.106 120.949 119.800 0.072 0.000 2.364 80 Q HA 0.199 4.539 4.340 0.001 0.000 0.267 80 Q C 0.362 176.430 176.000 0.113 0.000 0.999 80 Q CA 1.063 56.917 55.803 0.086 0.000 0.886 80 Q CB 1.045 29.828 28.738 0.075 0.000 1.243 80 Q HN 0.245 nan 8.270 nan 0.000 0.415 81 T N -1.534 113.103 114.554 0.139 0.000 2.908 81 T HA 0.797 5.147 4.350 0.001 0.000 0.290 81 T C -0.113 174.719 174.700 0.221 0.000 1.034 81 T CA -0.804 61.405 62.100 0.182 0.000 1.010 81 T CB 1.962 70.950 68.868 0.199 0.000 1.068 81 T HN 0.614 nan 8.240 nan 0.000 0.481 82 G N 0.664 109.617 108.800 0.255 0.000 2.569 82 G HA2 0.801 4.762 3.960 0.001 0.000 0.300 82 G HA3 0.801 4.762 3.960 0.001 0.000 0.300 82 G C -1.462 173.682 174.900 0.406 0.000 1.269 82 G CA -1.212 44.076 45.100 0.314 0.000 0.959 82 G HN 1.052 nan 8.290 nan 0.000 0.478 83 F N -1.055 119.040 119.950 0.241 0.000 2.711 83 F HA 0.914 5.442 4.527 0.001 0.000 0.313 83 F C -0.480 175.457 175.800 0.229 0.000 1.141 83 F CA -0.994 57.143 58.000 0.228 0.000 0.941 83 F CB 1.507 40.644 39.000 0.227 0.000 1.349 83 F HN 1.036 nan 8.300 nan 0.000 0.464 84 A N 0.847 123.629 122.820 -0.063 0.000 2.599 84 A HA 0.815 5.135 4.320 0.001 0.000 0.290 84 A C -1.593 175.969 177.584 -0.035 0.000 1.101 84 A CA -0.252 51.600 52.037 -0.307 0.000 0.674 84 A CB 1.297 20.010 19.000 -0.477 0.000 1.277 84 A HN 2.144 nan 8.150 nan 0.000 0.419 85 V N -1.885 117.915 119.914 -0.190 0.000 2.914 85 V HA 1.000 5.120 4.120 0.001 0.000 0.314 85 V C -0.287 175.647 176.094 -0.266 0.000 1.084 85 V CA 0.219 62.447 62.300 -0.120 0.000 0.963 85 V CB 1.291 33.054 31.823 -0.100 0.000 1.025 85 V HN 1.931 nan 8.190 nan 0.000 0.432 86 S N 1.413 117.031 115.700 -0.137 0.000 2.757 86 S HA 0.648 5.118 4.470 0.001 0.000 0.285 86 S C -0.615 174.000 174.600 0.025 0.000 1.196 86 S CA -0.101 58.062 58.200 -0.063 0.000 0.856 86 S CB 1.925 65.161 63.200 0.060 0.000 1.212 86 S HN 1.104 nan 8.310 nan 0.000 0.516 87 T N 1.956 116.612 114.554 0.171 0.000 2.738 87 T HA 0.721 5.071 4.350 0.001 0.000 0.298 87 T C 0.485 175.222 174.700 0.062 0.000 0.962 87 T CA 0.315 62.490 62.100 0.124 0.000 0.972 87 T CB 0.829 69.815 68.868 0.196 0.000 0.928 87 T HN 1.050 nan 8.240 nan 0.000 0.474 88 A N 2.462 125.313 122.820 0.053 0.000 2.263 88 A HA 0.579 4.899 4.320 0.001 0.000 0.150 88 A C 1.298 178.897 177.584 0.026 0.000 1.963 88 A CA 0.580 52.637 52.037 0.033 0.000 1.452 88 A CB -0.783 18.250 19.000 0.056 0.000 1.568 88 A HN 1.433 nan 8.150 nan 0.000 0.323 89 G N 0.597 109.437 108.800 0.065 0.000 2.627 89 G HA2 -0.438 3.523 3.960 0.001 0.000 0.312 89 G HA3 -0.438 3.523 3.960 0.001 0.000 0.312 89 G C 0.906 175.762 174.900 -0.074 0.000 1.299 89 G CA 1.629 46.751 45.100 0.037 0.000 0.989 89 G HN 1.027 nan 8.290 nan 0.000 0.547 90 E N -0.286 119.617 120.200 -0.494 0.000 2.051 90 E HA -0.091 4.260 4.350 0.001 0.000 0.192 90 E C 2.888 179.497 176.600 0.016 0.000 0.991 90 E CA 1.770 57.875 56.400 -0.493 0.000 0.799 90 E CB -0.198 29.016 29.700 -0.810 0.000 0.748 90 E HN 0.574 nan 8.360 nan 0.000 0.449 91 M N 0.030 119.617 119.600 -0.021 0.000 2.108 91 M HA -0.114 4.366 4.480 0.001 0.000 0.261 91 M C 2.417 178.789 176.300 0.119 0.000 1.066 91 M CA 1.551 56.880 55.300 0.049 0.000 1.107 91 M CB -0.579 31.999 32.600 -0.037 0.000 1.356 91 M HN 0.317 nan 8.290 nan 0.000 0.406 92 G N 0.192 109.047 108.800 0.091 0.000 2.513 92 G HA2 -0.269 3.691 3.960 0.001 0.000 0.219 92 G HA3 -0.269 3.691 3.960 0.001 0.000 0.219 92 G C 1.457 176.454 174.900 0.161 0.000 1.160 92 G CA 1.409 46.582 45.100 0.122 0.000 0.767 92 G HN 0.537 nan 8.290 nan 0.000 0.571 93 C N -0.302 119.127 119.300 0.216 0.000 2.422 93 C HA 0.035 4.495 4.460 0.001 0.000 0.279 93 C C 2.400 177.502 174.990 0.186 0.000 1.305 93 C CA 0.526 59.697 59.018 0.255 0.000 1.757 93 C CB -1.400 26.575 27.740 0.391 0.000 1.962 93 C HN 0.464 nan 8.230 nan 0.000 0.499 94 F N 1.816 121.724 119.950 -0.069 0.000 2.102 94 F HA -0.105 4.422 4.527 0.001 0.000 0.298 94 F C 2.187 177.845 175.800 -0.237 0.000 1.105 94 F CA 1.691 59.358 58.000 -0.554 0.000 1.239 94 F CB -0.293 38.389 39.000 -0.530 0.000 0.991 94 F HN 0.117 nan 8.300 nan 0.000 0.474 95 I N -0.444 120.283 120.570 0.262 0.000 2.179 95 I HA -0.299 3.871 4.170 0.001 0.000 0.242 95 I C 2.224 178.396 176.117 0.091 0.000 1.088 95 I CA 1.220 62.677 61.300 0.262 0.000 1.357 95 I CB -0.654 37.514 38.000 0.279 0.000 1.051 95 I HN 0.027 nan 8.210 nan 0.000 0.409 96 V N 0.602 120.543 119.914 0.045 0.000 2.261 96 V HA -0.233 3.887 4.120 0.001 0.000 0.246 96 V C 2.393 178.415 176.094 -0.121 0.000 1.047 96 V CA 1.831 64.125 62.300 -0.010 0.000 1.015 96 V CB -0.651 31.185 31.823 0.022 0.000 0.642 96 V HN 0.420 nan 8.190 nan 0.000 0.446 97 E N -0.072 120.037 120.200 -0.151 0.000 2.216 97 E HA -0.081 4.269 4.350 0.001 0.000 0.192 97 E C 1.825 178.196 176.600 -0.383 0.000 0.988 97 E CA 0.616 56.890 56.400 -0.211 0.000 0.834 97 E CB -0.016 29.691 29.700 0.011 0.000 0.772 97 E HN 0.498 nan 8.360 nan 0.000 0.479 98 K N -0.718 119.409 120.400 -0.456 0.000 2.355 98 K HA 0.122 4.442 4.320 0.001 0.000 0.198 98 K C 1.245 177.690 176.600 -0.259 0.000 1.039 98 K CA 0.226 56.204 56.287 -0.514 0.000 1.075 98 K CB 0.867 32.722 32.500 -1.076 0.000 0.870 98 K HN 0.306 nan 8.250 nan 0.000 0.540 99 H N -0.552 118.371 119.070 -0.244 0.000 2.027 99 H HA 0.247 4.803 4.556 0.001 0.000 0.209 99 H C 1.596 176.863 175.328 -0.101 0.000 0.903 99 H CA -0.026 55.972 56.048 -0.082 0.000 1.078 99 H CB 0.604 30.441 29.762 0.124 0.000 1.248 99 H HN -0.137 nan 8.280 nan 0.000 0.432 100 L N 2.331 123.537 121.223 -0.028 0.000 2.313 100 L HA -0.119 4.221 4.340 0.001 0.000 0.214 100 L C 2.236 179.057 176.870 -0.082 0.000 1.119 100 L CA 0.742 55.580 54.840 -0.005 0.000 0.809 100 L CB -0.502 41.575 42.059 0.029 0.000 0.933 100 L HN 0.504 nan 8.230 nan 0.000 0.449 101 N N 2.362 120.944 118.700 -0.197 0.000 2.132 101 N HA -0.300 4.440 4.740 0.001 0.000 0.191 101 N C 1.781 177.139 175.510 -0.253 0.000 1.015 101 N CA 1.989 54.891 53.050 -0.247 0.000 0.864 101 N CB -0.584 37.582 38.487 -0.535 0.000 1.006 101 N HN 0.538 nan 8.380 nan 0.000 0.430 102 R N -0.439 119.807 120.500 -0.424 0.000 2.148 102 R HA -0.028 4.312 4.340 0.001 0.000 0.227 102 R C 1.166 177.162 176.300 -0.508 0.000 1.103 102 R CA 1.156 56.955 56.100 -0.501 0.000 0.983 102 R CB -0.627 29.284 30.300 -0.649 0.000 0.874 102 R HN 0.167 nan 8.270 nan 0.000 0.451 103 F N 0.721 120.638 119.950 -0.056 0.000 2.664 103 F HA 0.263 4.790 4.527 0.001 0.000 0.296 103 F C 1.878 177.648 175.800 -0.050 0.000 1.125 103 F CA -0.025 57.942 58.000 -0.054 0.000 1.444 103 F CB -0.054 38.900 39.000 -0.077 0.000 1.114 103 F HN -0.094 nan 8.300 nan 0.000 0.576 104 I N -0.603 120.009 120.570 0.069 0.000 2.512 104 I HA -0.028 4.142 4.170 0.001 0.000 0.247 104 I C 0.589 176.715 176.117 0.016 0.000 1.094 104 I CA 0.315 61.642 61.300 0.044 0.000 1.427 104 I CB -0.256 37.767 38.000 0.039 0.000 1.149 104 I HN -0.146 nan 8.210 nan 0.000 0.438 105 E N 1.282 121.483 120.200 0.002 0.000 2.376 105 E HA 0.242 4.592 4.350 0.001 0.000 0.266 105 E C 0.800 177.394 176.600 -0.010 0.000 1.009 105 E CA 0.732 57.136 56.400 0.005 0.000 0.902 105 E CB 0.451 30.172 29.700 0.035 0.000 0.972 105 E HN 0.487 nan 8.360 nan 0.000 0.439 106 G N 2.619 111.408 108.800 -0.018 0.000 2.195 106 G HA2 -0.224 3.737 3.960 0.001 0.000 0.246 106 G HA3 -0.224 3.737 3.960 0.001 0.000 0.246 106 G C 0.254 175.143 174.900 -0.019 0.000 0.984 106 G CA -0.275 44.812 45.100 -0.022 0.000 0.633 106 G HN 0.330 nan 8.290 nan 0.000 0.525 107 K N 0.165 120.554 120.400 -0.018 0.000 2.138 107 K HA 0.463 4.783 4.320 0.001 0.000 0.251 107 K C 0.949 177.524 176.600 -0.042 0.000 1.015 107 K CA -0.380 55.890 56.287 -0.028 0.000 0.917 107 K CB 0.991 33.472 32.500 -0.030 0.000 1.021 107 K HN 0.315 nan 8.250 nan 0.000 0.485 108 C N 1.587 120.852 119.300 -0.057 0.000 2.679 108 C HA -0.018 4.443 4.460 0.001 0.000 0.417 108 C C 2.457 177.384 174.990 -0.106 0.000 1.302 108 C CA -0.344 58.633 59.018 -0.069 0.000 1.973 108 C CB -0.387 27.305 27.740 -0.079 0.000 2.715 108 C HN 0.615 nan 8.230 nan 0.000 0.628 109 V N 3.419 123.290 119.914 -0.071 0.000 2.688 109 V HA -0.094 4.027 4.120 0.001 0.000 0.256 109 V C 1.973 177.831 176.094 -0.393 0.000 1.084 109 V CA 2.368 64.611 62.300 -0.095 0.000 1.103 109 V CB -1.390 30.488 31.823 0.092 0.000 0.688 109 V HN 1.021 nan 8.190 nan 0.000 0.480 110 S N -0.517 114.904 115.700 -0.466 0.000 2.527 110 S HA -0.020 4.450 4.470 0.001 0.000 0.222 110 S C 0.906 175.135 174.600 -0.619 0.000 0.985 110 S CA 0.575 58.240 58.200 -0.892 0.000 0.921 110 S CB -0.528 62.373 63.200 -0.497 0.000 0.772 110 S HN 0.583 nan 8.310 nan 0.000 0.529 111 D N 1.659 121.830 120.400 -0.382 0.000 2.977 111 D HA 0.305 4.946 4.640 0.001 0.000 0.241 111 D C 0.984 177.119 176.300 -0.275 0.000 1.206 111 D CA -0.016 53.829 54.000 -0.259 0.000 0.902 111 D CB -0.264 40.445 40.800 -0.152 0.000 1.131 111 D HN 0.460 nan 8.370 nan 0.000 0.447 112 I N -0.071 120.242 120.570 -0.428 0.000 2.233 112 I HA -0.233 3.937 4.170 0.001 0.000 0.243 112 I C 2.183 178.179 176.117 -0.202 0.000 1.093 112 I CA 0.949 61.987 61.300 -0.437 0.000 1.380 112 I CB 0.087 37.553 38.000 -0.890 0.000 1.067 112 I HN -0.066 nan 8.210 nan 0.000 0.413 113 K N 0.312 120.617 120.400 -0.157 0.000 2.148 113 K HA -0.167 4.153 4.320 0.001 0.000 0.204 113 K C 1.991 178.599 176.600 0.013 0.000 1.050 113 K CA 1.018 57.296 56.287 -0.014 0.000 0.942 113 K CB -0.185 32.317 32.500 0.004 0.000 0.724 113 K HN 0.101 nan 8.250 nan 0.000 0.446 114 L N 1.481 122.678 121.223 -0.043 0.000 1.994 114 L HA -0.136 4.204 4.340 0.001 0.000 0.208 114 L C 1.827 178.676 176.870 -0.034 0.000 1.071 114 L CA 1.645 56.463 54.840 -0.037 0.000 0.745 114 L CB -0.337 41.692 42.059 -0.050 0.000 0.892 114 L HN 0.127 nan 8.230 nan 0.000 0.431 115 I N -0.985 119.566 120.570 -0.031 0.000 2.208 115 I HA -0.350 3.820 4.170 0.001 0.000 0.245 115 I C 2.605 178.705 176.117 -0.028 0.000 1.097 115 I CA 1.585 62.876 61.300 -0.015 0.000 1.363 115 I CB -0.683 37.315 38.000 -0.004 0.000 1.051 115 I HN 0.470 nan 8.210 nan 0.000 0.413 116 H N 0.693 119.717 119.070 -0.076 0.000 2.319 116 H HA -0.256 4.301 4.556 0.001 0.000 0.299 116 H C 1.830 177.103 175.328 -0.091 0.000 1.092 116 H CA 2.446 58.460 56.048 -0.056 0.000 1.302 116 H CB 0.031 29.791 29.762 -0.004 0.000 1.373 116 H HN 0.337 nan 8.280 nan 0.000 0.497 117 D N -0.160 120.201 120.400 -0.066 0.000 2.117 117 D HA -0.136 4.504 4.640 0.001 0.000 0.197 117 D C 2.396 178.550 176.300 -0.243 0.000 0.987 117 D CA 1.225 55.144 54.000 -0.135 0.000 0.829 117 D CB 0.038 40.805 40.800 -0.056 0.000 0.961 117 D HN 0.478 nan 8.370 nan 0.000 0.460 118 Q N -0.703 118.925 119.800 -0.286 0.000 2.084 118 Q HA -0.130 4.210 4.340 0.001 0.000 0.202 118 Q C 2.360 177.892 176.000 -0.780 0.000 0.978 118 Q CA 1.122 56.603 55.803 -0.536 0.000 0.844 118 Q CB -0.114 28.315 28.738 -0.515 0.000 0.898 118 Q HN 0.444 nan 8.270 nan 0.000 0.426 119 M N 0.202 119.466 119.600 -0.559 0.000 2.117 119 M HA -0.170 4.310 4.480 0.001 0.000 0.262 119 M C 2.130 178.187 176.300 -0.404 0.000 1.065 119 M CA 1.353 56.372 55.300 -0.468 0.000 1.114 119 M CB -0.291 32.153 32.600 -0.261 0.000 1.361 119 M HN 0.217 nan 8.290 nan 0.000 0.408 120 L N -0.476 120.515 121.223 -0.386 0.000 2.056 120 L HA -0.093 4.247 4.340 0.001 0.000 0.207 120 L C 2.741 179.471 176.870 -0.233 0.000 1.078 120 L CA 1.319 55.978 54.840 -0.303 0.000 0.749 120 L CB -1.213 40.673 42.059 -0.288 0.000 0.901 120 L HN 0.396 nan 8.230 nan 0.000 0.433 121 G N -0.480 108.177 108.800 -0.238 0.000 2.418 121 G HA2 -0.216 3.744 3.960 0.001 0.000 0.217 121 G HA3 -0.216 3.744 3.960 0.001 0.000 0.217 121 G C 1.696 176.536 174.900 -0.100 0.000 1.158 121 G CA 0.741 45.749 45.100 -0.155 0.000 0.771 121 G HN 0.458 nan 8.290 nan 0.000 0.545 122 A N 0.327 123.031 122.820 -0.193 0.000 2.067 122 A HA 0.147 4.467 4.320 0.001 0.000 0.217 122 A C 2.363 180.081 177.584 0.223 0.000 1.156 122 A CA 2.173 54.228 52.037 0.030 0.000 0.683 122 A CB -0.398 18.528 19.000 -0.123 0.000 0.808 122 A HN 0.515 nan 8.150 nan 0.000 0.455 123 T N -4.202 110.295 114.554 -0.095 0.000 3.054 123 T HA 0.214 4.565 4.350 0.001 0.000 0.255 123 T C 1.505 175.937 174.700 -0.447 0.000 1.035 123 T CA 0.537 62.366 62.100 -0.452 0.000 0.941 123 T CB -0.236 68.214 68.868 -0.697 0.000 1.026 123 T HN 0.281 nan 8.240 nan 0.000 0.533 124 M N 1.526 121.043 119.600 -0.139 0.000 2.202 124 M HA -0.106 4.374 4.480 0.001 0.000 0.262 124 M C 1.968 178.254 176.300 -0.024 0.000 1.063 124 M CA 1.839 57.089 55.300 -0.084 0.000 1.097 124 M CB -0.308 32.288 32.600 -0.006 0.000 1.382 124 M HN 0.613 nan 8.290 nan 0.000 0.413 125 Y N -0.575 119.740 120.300 0.025 0.000 2.497 125 Y HA -0.165 4.386 4.550 0.001 0.000 0.292 125 Y C 1.275 177.272 175.900 0.161 0.000 1.137 125 Y CA 1.026 59.181 58.100 0.091 0.000 1.285 125 Y CB -1.102 37.431 38.460 0.121 0.000 0.991 125 Y HN 0.506 nan 8.280 nan 0.000 0.556 126 Y N -1.223 118.764 120.300 -0.522 0.000 2.610 126 Y HA 0.397 4.947 4.550 0.001 0.000 0.254 126 Y C 1.676 177.448 175.900 -0.214 0.000 1.110 126 Y CA -0.208 57.665 58.100 -0.379 0.000 1.238 126 Y CB -0.531 37.588 38.460 -0.567 0.000 1.322 126 Y HN 0.085 nan 8.280 nan 0.000 0.547 127 S N 0.064 115.545 115.700 -0.365 0.000 2.470 127 S HA 0.206 4.676 4.470 0.001 0.000 0.225 127 S C 1.902 176.425 174.600 -0.127 0.000 1.006 127 S CA 0.601 58.625 58.200 -0.294 0.000 0.934 127 S CB -0.783 62.218 63.200 -0.333 0.000 0.778 127 S HN 1.147 nan 8.310 nan 0.000 0.517 128 G N 1.990 110.740 108.800 -0.083 0.000 2.233 128 G HA2 -0.347 3.613 3.960 0.001 0.000 0.270 128 G HA3 -0.347 3.613 3.960 0.001 0.000 0.270 128 G C 0.510 175.387 174.900 -0.039 0.000 1.011 128 G CA 0.847 45.918 45.100 -0.048 0.000 0.762 128 G HN 1.970 nan 8.290 nan 0.000 0.511 129 S N -3.897 111.777 115.700 -0.042 0.000 3.477 129 S HA 0.240 4.710 4.470 0.001 0.000 0.357 129 S C 1.672 176.281 174.600 0.014 0.000 1.083 129 S CA 1.674 59.870 58.200 -0.007 0.000 1.042 129 S CB -1.531 61.680 63.200 0.020 0.000 0.911 129 S HN 2.884 nan 8.310 nan 0.000 0.490 130 G N -1.436 107.362 108.800 -0.004 0.000 2.327 130 G HA2 0.687 4.647 3.960 0.001 0.000 0.291 130 G HA3 0.687 4.647 3.960 0.001 0.000 0.291 130 G C 0.291 175.181 174.900 -0.016 0.000 1.290 130 G CA 0.806 45.920 45.100 0.023 0.000 0.857 130 G HN 2.359 nan 8.290 nan 0.000 0.520 131 G N -1.209 107.577 108.800 -0.022 0.000 2.645 131 G HA2 0.124 4.084 3.960 0.001 0.000 0.239 131 G HA3 0.124 4.084 3.960 0.001 0.000 0.239 131 G C 1.203 176.063 174.900 -0.067 0.000 1.331 131 G CA 0.609 45.661 45.100 -0.080 0.000 0.890 131 G HN 2.207 nan 8.290 nan 0.000 0.572 132 L N -0.020 121.157 121.223 -0.076 0.000 2.034 132 L HA -0.151 4.190 4.340 0.001 0.000 0.217 132 L C 2.975 179.842 176.870 -0.006 0.000 1.077 132 L CA 3.474 58.287 54.840 -0.045 0.000 0.769 132 L CB -0.751 41.286 42.059 -0.037 0.000 0.890 132 L HN 0.845 nan 8.230 nan 0.000 0.435 133 V N -1.122 118.784 119.914 -0.013 0.000 2.453 133 V HA -0.249 3.872 4.120 0.001 0.000 0.247 133 V C 2.470 178.547 176.094 -0.029 0.000 1.048 133 V CA 1.725 64.012 62.300 -0.021 0.000 1.049 133 V CB -0.501 31.255 31.823 -0.112 0.000 0.672 133 V HN 0.508 nan 8.190 nan 0.000 0.457 134 M N 1.061 120.652 119.600 -0.016 0.000 2.159 134 M HA -0.114 4.367 4.480 0.001 0.000 0.263 134 M C 1.830 178.187 176.300 0.095 0.000 1.063 134 M CA 1.593 56.913 55.300 0.033 0.000 1.110 134 M CB -1.054 31.587 32.600 0.069 0.000 1.374 134 M HN 0.325 nan 8.290 nan 0.000 0.411 135 N N -0.799 117.962 118.700 0.101 0.000 2.149 135 N HA -0.117 4.624 4.740 0.001 0.000 0.188 135 N C 1.584 177.166 175.510 0.120 0.000 1.019 135 N CA 2.006 55.155 53.050 0.165 0.000 0.857 135 N CB -0.809 37.736 38.487 0.096 0.000 0.997 135 N HN 0.410 nan 8.380 nan 0.000 0.426 136 T N 1.322 115.923 114.554 0.078 0.000 2.737 136 T HA 0.062 4.413 4.350 0.001 0.000 0.265 136 T C 2.090 176.827 174.700 0.063 0.000 1.038 136 T CA 0.584 62.727 62.100 0.071 0.000 1.144 136 T CB -0.208 68.703 68.868 0.073 0.000 0.866 136 T HN 0.149 nan 8.240 nan 0.000 0.434 137 I N 1.225 121.822 120.570 0.044 0.000 2.163 137 I HA -0.209 3.961 4.170 0.001 0.000 0.243 137 I C 2.716 178.893 176.117 0.101 0.000 1.085 137 I CA 1.038 62.362 61.300 0.039 0.000 1.347 137 I CB -0.375 37.611 38.000 -0.023 0.000 1.044 137 I HN 0.188 nan 8.210 nan 0.000 0.408 138 S N -0.239 115.532 115.700 0.118 0.000 2.356 138 S HA -0.254 4.217 4.470 0.001 0.000 0.223 138 S C 2.173 176.807 174.600 0.056 0.000 1.032 138 S CA 1.556 59.831 58.200 0.126 0.000 1.005 138 S CB -0.637 62.647 63.200 0.140 0.000 0.867 138 S HN 0.594 nan 8.310 nan 0.000 0.449 139 C N 1.447 120.768 119.300 0.035 0.000 2.429 139 C HA -0.034 4.426 4.460 0.001 0.000 0.277 139 C C 2.618 177.618 174.990 0.017 0.000 1.262 139 C CA 0.792 59.795 59.018 -0.025 0.000 1.733 139 C CB -1.323 26.423 27.740 0.011 0.000 2.010 139 C HN 0.406 nan 8.230 nan 0.000 0.483 140 V N 0.748 120.700 119.914 0.063 0.000 2.295 140 V HA -0.203 3.917 4.120 0.001 0.000 0.246 140 V C 2.192 178.349 176.094 0.106 0.000 1.049 140 V CA 2.627 64.975 62.300 0.081 0.000 1.024 140 V CB -0.898 30.970 31.823 0.074 0.000 0.648 140 V HN 0.606 nan 8.190 nan 0.000 0.447 141 D N -0.006 120.481 120.400 0.144 0.000 2.123 141 D HA -0.189 4.451 4.640 0.001 0.000 0.196 141 D C 2.008 178.487 176.300 0.299 0.000 0.992 141 D CA 1.544 55.671 54.000 0.212 0.000 0.833 141 D CB -0.156 40.810 40.800 0.277 0.000 0.954 141 D HN 0.400 nan 8.370 nan 0.000 0.455 142 L N 0.017 121.357 121.223 0.195 0.000 2.056 142 L HA -0.081 4.260 4.340 0.001 0.000 0.207 142 L C 2.677 179.712 176.870 0.274 0.000 1.078 142 L CA 1.076 56.030 54.840 0.191 0.000 0.749 142 L CB -0.625 41.232 42.059 -0.336 0.000 0.901 142 L HN 0.076 nan 8.230 nan 0.000 0.433 143 A N 0.419 123.319 122.820 0.132 0.000 1.908 143 A HA -0.196 4.124 4.320 0.001 0.000 0.218 143 A C 2.276 179.983 177.584 0.205 0.000 1.181 143 A CA 1.680 53.817 52.037 0.168 0.000 0.627 143 A CB -0.809 18.282 19.000 0.151 0.000 0.818 143 A HN 0.371 nan 8.150 nan 0.000 0.445 144 L N -2.846 118.467 121.223 0.150 0.000 2.046 144 L HA -0.221 4.120 4.340 0.001 0.000 0.208 144 L C 2.625 179.532 176.870 0.062 0.000 1.077 144 L CA 1.453 56.320 54.840 0.045 0.000 0.747 144 L CB -0.583 41.416 42.059 -0.101 0.000 0.896 144 L HN 0.599 nan 8.230 nan 0.000 0.432 145 W N 0.621 122.038 121.300 0.196 0.000 2.358 145 W HA -0.225 4.436 4.660 0.001 0.000 0.303 145 W C 2.435 179.005 176.519 0.086 0.000 1.208 145 W CA 1.283 58.736 57.345 0.181 0.000 1.274 145 W CB -0.286 29.311 29.460 0.228 0.000 1.138 145 W HN 0.203 nan 8.180 nan 0.000 0.515 146 D N 0.161 120.811 120.400 0.416 0.000 2.092 146 D HA -0.223 4.417 4.640 0.001 0.000 0.193 146 D C 2.035 178.444 176.300 0.181 0.000 0.994 146 D CA 1.579 55.733 54.000 0.257 0.000 0.828 146 D CB -0.503 40.516 40.800 0.365 0.000 0.963 146 D HN -0.016 nan 8.370 nan 0.000 0.450 147 L N -0.346 121.002 121.223 0.208 0.000 2.042 147 L HA -0.085 4.256 4.340 0.001 0.000 0.210 147 L C 2.053 179.034 176.870 0.185 0.000 1.076 147 L CA 1.597 56.544 54.840 0.179 0.000 0.749 147 L CB -0.972 41.184 42.059 0.163 0.000 0.893 147 L HN 0.091 nan 8.230 nan 0.000 0.432 148 F N 0.574 120.523 119.950 -0.002 0.000 2.102 148 F HA 0.006 4.533 4.527 0.001 0.000 0.298 148 F C 2.257 178.053 175.800 -0.007 0.000 1.105 148 F CA 1.456 59.435 58.000 -0.035 0.000 1.239 148 F CB -1.119 37.806 39.000 -0.125 0.000 0.991 148 F HN 0.140 nan 8.300 nan 0.000 0.474 149 G N -0.002 108.753 108.800 -0.075 0.000 2.422 149 G HA2 -0.271 3.689 3.960 0.001 0.000 0.218 149 G HA3 -0.271 3.689 3.960 0.001 0.000 0.218 149 G C 1.797 176.616 174.900 -0.135 0.000 1.146 149 G CA 0.865 45.850 45.100 -0.192 0.000 0.769 149 G HN 0.359 nan 8.290 nan 0.000 0.547 150 K N -0.216 120.161 120.400 -0.039 0.000 2.103 150 K HA 0.075 4.395 4.320 0.001 0.000 0.204 150 K C 2.552 179.145 176.600 -0.011 0.000 1.052 150 K CA 0.702 56.989 56.287 0.001 0.000 0.945 150 K CB -0.156 32.385 32.500 0.067 0.000 0.722 150 K HN 0.192 nan 8.250 nan 0.000 0.443 151 V N 0.846 120.755 119.914 -0.009 0.000 2.358 151 V HA -0.192 3.928 4.120 0.001 0.000 0.246 151 V C 2.124 178.175 176.094 -0.071 0.000 1.047 151 V CA 1.427 63.724 62.300 -0.005 0.000 1.035 151 V CB -0.128 31.728 31.823 0.055 0.000 0.658 151 V HN 0.079 nan 8.190 nan 0.000 0.452 152 V N 0.125 119.927 119.914 -0.188 0.000 2.667 152 V HA 0.112 4.233 4.120 0.001 0.000 0.252 152 V C 1.754 177.759 176.094 -0.149 0.000 1.065 152 V CA 1.454 63.615 62.300 -0.232 0.000 1.083 152 V CB -0.757 30.780 31.823 -0.476 0.000 0.692 152 V HN 0.803 nan 8.190 nan 0.000 0.468 153 G N 0.377 109.104 108.800 -0.122 0.000 2.212 153 G HA2 -0.219 3.741 3.960 0.001 0.000 0.255 153 G HA3 -0.219 3.741 3.960 0.001 0.000 0.255 153 G C -0.268 174.572 174.900 -0.099 0.000 1.062 153 G CA 0.249 45.300 45.100 -0.082 0.000 0.815 153 G HN 0.419 nan 8.290 nan 0.000 0.497 154 L N 0.177 121.315 121.223 -0.141 0.000 2.388 154 L HA 0.558 4.898 4.340 0.001 0.000 0.264 154 L C -2.095 174.681 176.870 -0.156 0.000 0.998 154 L CA -2.612 52.134 54.840 -0.157 0.000 0.817 154 L CB 2.748 44.688 42.059 -0.197 0.000 1.338 154 L HN -0.102 nan 8.230 nan 0.000 0.414 155 P HA 0.056 nan 4.420 nan 0.000 0.271 155 P C 0.835 178.036 177.300 -0.166 0.000 1.218 155 P CA -0.274 62.788 63.100 -0.062 0.000 0.780 155 P CB 1.297 33.060 31.700 0.104 0.000 0.901 156 V N 2.473 122.227 119.914 -0.267 0.000 2.392 156 V HA -0.284 3.836 4.120 0.001 0.000 0.249 156 V C 2.348 178.399 176.094 -0.072 0.000 1.059 156 V CA 2.363 64.489 62.300 -0.290 0.000 1.051 156 V CB -1.812 29.561 31.823 -0.750 0.000 0.658 156 V HN 0.640 nan 8.190 nan 0.000 0.455 157 Y N 1.188 121.570 120.300 0.138 0.000 2.315 157 Y HA -0.202 4.348 4.550 0.001 0.000 0.288 157 Y C 2.182 178.070 175.900 -0.020 0.000 1.154 157 Y CA 1.628 59.745 58.100 0.029 0.000 1.229 157 Y CB -0.586 37.859 38.460 -0.026 0.000 0.980 157 Y HN 0.153 nan 8.280 nan 0.000 0.540 158 K N 0.556 120.581 120.400 -0.625 0.000 2.137 158 K HA 0.059 4.380 4.320 0.001 0.000 0.202 158 K C 1.966 178.449 176.600 -0.194 0.000 1.052 158 K CA 1.169 57.171 56.287 -0.474 0.000 0.961 158 K CB -0.150 32.030 32.500 -0.535 0.000 0.741 158 K HN 0.368 nan 8.250 nan 0.000 0.452 159 L N 1.072 122.212 121.223 -0.138 0.000 2.191 159 L HA -0.130 4.211 4.340 0.001 0.000 0.212 159 L C 1.918 178.811 176.870 0.038 0.000 1.103 159 L CA 0.869 55.703 54.840 -0.010 0.000 0.769 159 L CB -0.323 41.792 42.059 0.093 0.000 0.908 159 L HN 0.153 nan 8.230 nan 0.000 0.438 160 L N -0.247 120.963 121.223 -0.022 0.000 2.610 160 L HA 0.074 4.414 4.340 0.001 0.000 0.232 160 L C 1.355 178.241 176.870 0.027 0.000 1.149 160 L CA 0.629 55.462 54.840 -0.012 0.000 0.872 160 L CB -0.501 41.522 42.059 -0.060 0.000 0.992 160 L HN 0.519 nan 8.230 nan 0.000 0.447 161 G N -0.641 108.169 108.800 0.015 0.000 2.148 161 G HA2 -0.038 3.923 3.960 0.001 0.000 0.203 161 G HA3 -0.038 3.923 3.960 0.001 0.000 0.203 161 G C 0.565 175.486 174.900 0.034 0.000 0.993 161 G CA -0.156 44.959 45.100 0.026 0.000 0.661 161 G HN 0.794 nan 8.290 nan 0.000 0.518 162 G N -0.895 107.927 108.800 0.037 0.000 2.781 162 G HA2 0.424 4.384 3.960 0.001 0.000 0.683 162 G HA3 0.424 4.384 3.960 0.001 0.000 0.683 162 G C 0.432 175.444 174.900 0.187 0.000 1.390 162 G CA 0.794 45.959 45.100 0.109 0.000 0.850 162 G HN 2.178 nan 8.290 nan 0.000 0.557 163 A N -0.748 122.232 122.820 0.266 0.000 2.445 163 A HA 0.664 4.984 4.320 0.001 0.000 0.242 163 A C 1.629 179.225 177.584 0.020 0.000 1.075 163 A CA 0.818 52.892 52.037 0.061 0.000 0.777 163 A CB 0.835 19.784 19.000 -0.084 0.000 1.013 163 A HN 2.373 nan 8.150 nan 0.000 0.493 164 V N -0.408 119.496 119.914 -0.016 0.000 3.427 164 V HA 0.418 4.538 4.120 0.001 0.000 0.305 164 V C 0.284 176.360 176.094 -0.029 0.000 1.412 164 V CA 0.285 62.582 62.300 -0.005 0.000 1.086 164 V CB -1.475 30.358 31.823 0.017 0.000 0.964 164 V HN 0.976 nan 8.190 nan 0.000 0.439 165 R N -1.740 118.718 120.500 -0.070 0.000 2.643 165 R HA 0.498 4.838 4.340 0.001 0.000 0.269 165 R C -0.950 175.259 176.300 -0.152 0.000 1.037 165 R CA -0.524 55.525 56.100 -0.086 0.000 0.894 165 R CB 1.165 31.417 30.300 -0.079 0.000 1.238 165 R HN -0.031 nan 8.270 nan 0.000 0.459 166 D N 0.872 121.189 120.400 -0.138 0.000 2.277 166 D HA -0.051 4.589 4.640 0.001 0.000 0.208 166 D C -0.126 175.943 176.300 -0.385 0.000 0.962 166 D CA 1.304 55.158 54.000 -0.242 0.000 0.865 166 D CB 0.474 41.218 40.800 -0.093 0.000 0.939 166 D HN 0.652 nan 8.370 nan 0.000 0.510 167 E N -0.391 119.682 120.200 -0.212 0.000 2.433 167 E HA 0.510 4.860 4.350 0.001 0.000 0.278 167 E C -0.979 175.534 176.600 -0.146 0.000 0.976 167 E CA -0.838 55.448 56.400 -0.190 0.000 0.793 167 E CB 1.574 31.245 29.700 -0.049 0.000 1.311 167 E HN -0.178 nan 8.360 nan 0.000 0.460 168 I N 2.081 122.564 120.570 -0.144 0.000 2.331 168 I HA 0.152 4.322 4.170 0.001 0.000 0.292 168 I C -0.025 176.032 176.117 -0.100 0.000 0.998 168 I CA -0.623 60.560 61.300 -0.196 0.000 1.267 168 I CB 1.157 38.938 38.000 -0.366 0.000 1.386 168 I HN 0.481 nan 8.210 nan 0.000 0.476 169 Q N 5.465 125.201 119.800 -0.107 0.000 2.222 169 Q HA 0.687 5.027 4.340 0.001 0.000 0.252 169 Q C -1.496 174.499 176.000 -0.008 0.000 0.926 169 Q CA -0.589 55.234 55.803 0.035 0.000 0.899 169 Q CB 1.873 30.635 28.738 0.041 0.000 1.250 169 Q HN 0.431 nan 8.270 nan 0.000 0.441 170 F N 1.097 121.121 119.950 0.124 0.000 2.565 170 F HA 0.396 4.923 4.527 0.000 0.000 0.313 170 F C -0.715 175.297 175.800 0.353 0.000 1.091 170 F CA -1.123 57.026 58.000 0.249 0.000 0.915 170 F CB 1.575 40.751 39.000 0.294 0.000 1.208 170 F HN 0.626 nan 8.300 nan 0.000 0.453 171 Y N 1.337 121.902 120.300 0.442 0.000 2.432 171 Y HA 0.886 5.437 4.550 0.001 0.000 0.322 171 Y C -0.792 175.201 175.900 0.154 0.000 1.246 171 Y CA -1.614 56.618 58.100 0.220 0.000 1.268 171 Y CB 0.813 39.319 38.460 0.078 0.000 1.276 171 Y HN 0.646 nan 8.280 nan 0.000 0.499 172 A N 1.516 124.279 122.820 -0.095 0.000 2.342 172 A HA 0.656 4.977 4.320 0.001 0.000 0.323 172 A C -0.817 176.701 177.584 -0.110 0.000 1.125 172 A CA -0.786 50.982 52.037 -0.448 0.000 0.785 172 A CB 0.711 19.050 19.000 -1.101 0.000 1.221 172 A HN 0.801 nan 8.150 nan 0.000 0.463 173 T N 1.441 115.924 114.554 -0.119 0.000 2.758 173 T HA 0.728 5.078 4.350 0.001 0.000 0.285 173 T C 0.404 174.932 174.700 -0.287 0.000 0.981 173 T CA 0.523 62.608 62.100 -0.025 0.000 0.965 173 T CB 1.146 70.096 68.868 0.136 0.000 0.927 173 T HN 1.762 nan 8.240 nan 0.000 0.448 174 G N 1.178 109.649 108.800 -0.549 0.000 2.345 174 G HA2 0.439 4.399 3.960 0.001 0.000 0.285 174 G HA3 0.439 4.399 3.960 0.001 0.000 0.285 174 G C 0.328 174.727 174.900 -0.835 0.000 1.297 174 G CA -0.137 44.039 45.100 -1.541 0.000 0.875 174 G HN 0.646 nan 8.290 nan 0.000 0.506 175 A N -0.897 121.415 122.820 -0.848 0.000 2.169 175 A HA 0.356 4.677 4.320 0.001 0.000 0.212 175 A C 1.200 178.689 177.584 -0.158 0.000 1.153 175 A CA 1.027 52.920 52.037 -0.239 0.000 0.756 175 A CB -0.086 18.918 19.000 0.007 0.000 0.813 175 A HN 0.304 nan 8.150 nan 0.000 0.471 176 R N -0.427 119.938 120.500 -0.224 0.000 2.724 176 R HA 0.253 4.593 4.340 0.001 0.000 0.284 176 R C -2.515 173.736 176.300 -0.083 0.000 1.481 176 R CA -1.996 54.031 56.100 -0.121 0.000 1.652 176 R CB 0.216 30.454 30.300 -0.104 0.000 1.175 176 R HN 0.190 nan 8.270 nan 0.000 0.613 177 P HA -0.168 nan 4.420 nan 0.000 0.216 177 P C 0.956 178.225 177.300 -0.051 0.000 1.153 177 P CA 1.189 64.354 63.100 0.108 0.000 0.848 177 P CB 0.273 32.114 31.700 0.235 0.000 0.787 178 D N 0.483 120.813 120.400 -0.116 0.000 2.133 178 D HA -0.209 4.431 4.640 0.001 0.000 0.192 178 D C 1.891 178.085 176.300 -0.177 0.000 1.001 178 D CA 1.474 55.353 54.000 -0.201 0.000 0.844 178 D CB -1.309 39.416 40.800 -0.126 0.000 0.944 178 D HN 0.196 nan 8.370 nan 0.000 0.447 179 L N 0.108 121.273 121.223 -0.097 0.000 2.141 179 L HA -0.018 4.323 4.340 0.001 0.000 0.209 179 L C 2.823 179.691 176.870 -0.003 0.000 1.094 179 L CA 1.070 55.877 54.840 -0.055 0.000 0.763 179 L CB -0.554 41.483 42.059 -0.037 0.000 0.908 179 L HN 0.117 nan 8.230 nan 0.000 0.437 180 A N 0.143 122.983 122.820 0.033 0.000 1.968 180 A HA -0.211 4.109 4.320 0.001 0.000 0.217 180 A C 2.403 180.170 177.584 0.304 0.000 1.169 180 A CA 1.504 53.680 52.037 0.232 0.000 0.638 180 A CB -0.341 18.741 19.000 0.136 0.000 0.812 180 A HN 0.297 nan 8.150 nan 0.000 0.446 181 K N 0.144 120.512 120.400 -0.053 0.000 2.063 181 K HA -0.212 4.108 4.320 0.001 0.000 0.208 181 K C 1.790 178.341 176.600 -0.082 0.000 1.048 181 K CA 1.806 57.953 56.287 -0.233 0.000 0.928 181 K CB -0.201 31.800 32.500 -0.831 0.000 0.713 181 K HN 0.636 nan 8.250 nan 0.000 0.442 182 E N 0.075 120.223 120.200 -0.086 0.000 2.153 182 E HA -0.174 4.176 4.350 0.001 0.000 0.194 182 E C 1.780 178.360 176.600 -0.034 0.000 0.988 182 E CA 1.343 57.707 56.400 -0.060 0.000 0.811 182 E CB -0.077 29.588 29.700 -0.057 0.000 0.746 182 E HN 0.475 nan 8.360 nan 0.000 0.466 183 M N -0.814 118.801 119.600 0.025 0.000 2.618 183 M HA 0.165 4.646 4.480 0.001 0.000 0.240 183 M C 1.202 177.385 176.300 -0.195 0.000 1.123 183 M CA 0.809 56.089 55.300 -0.035 0.000 1.060 183 M CB 0.654 33.305 32.600 0.085 0.000 1.535 183 M HN 0.251 nan 8.290 nan 0.000 0.507 184 G N 0.671 109.409 108.800 -0.103 0.000 2.179 184 G HA2 -0.210 3.751 3.960 0.001 0.000 0.220 184 G HA3 -0.210 3.751 3.960 0.001 0.000 0.220 184 G C -0.070 174.739 174.900 -0.151 0.000 0.990 184 G CA -0.680 44.324 45.100 -0.160 0.000 0.646 184 G HN 0.344 nan 8.290 nan 0.000 0.517 185 F N 0.690 120.676 119.950 0.061 0.000 2.490 185 F HA 0.433 4.960 4.527 0.000 0.000 0.336 185 F C 2.198 178.046 175.800 0.080 0.000 1.178 185 F CA 0.142 58.197 58.000 0.090 0.000 1.301 185 F CB 0.520 39.609 39.000 0.147 0.000 1.175 185 F HN 0.142 nan 8.300 nan 0.000 0.593 186 I N -0.868 119.744 120.570 0.070 0.000 3.578 186 I HA 0.439 4.609 4.170 0.001 0.000 0.295 186 I C 0.719 176.335 176.117 -0.835 0.000 1.280 186 I CA 0.490 61.568 61.300 -0.370 0.000 1.347 186 I CB -0.574 37.052 38.000 -0.624 0.000 1.051 186 I HN 0.498 nan 8.210 nan 0.000 0.460 187 G N -0.098 108.257 108.800 -0.741 0.000 2.441 187 G HA2 0.539 4.500 3.960 0.001 0.000 0.294 187 G HA3 0.539 4.500 3.960 0.001 0.000 0.294 187 G C -1.489 173.005 174.900 -0.677 0.000 1.393 187 G CA -0.240 44.025 45.100 -1.393 0.000 0.796 187 G HN 0.305 nan 8.290 nan 0.000 0.494 188 G N -0.445 108.043 108.800 -0.520 0.000 2.740 188 G HA2 0.589 4.549 3.960 0.001 0.000 0.296 188 G HA3 0.589 4.549 3.960 0.001 0.000 0.296 188 G C -1.246 173.598 174.900 -0.092 0.000 1.439 188 G CA -0.569 44.504 45.100 -0.045 0.000 1.066 188 G HN 0.564 nan 8.290 nan 0.000 0.527 189 K N 2.530 122.919 120.400 -0.018 0.000 2.265 189 K HA 0.626 4.946 4.320 0.001 0.000 0.267 189 K C -0.188 176.418 176.600 0.009 0.000 0.994 189 K CA -0.591 55.666 56.287 -0.051 0.000 0.860 189 K CB 0.996 33.527 32.500 0.052 0.000 1.099 189 K HN 0.433 nan 8.250 nan 0.000 0.448 190 M N 6.004 125.610 119.600 0.010 0.000 2.363 190 M HA 0.380 4.861 4.480 0.001 0.000 0.343 190 M C -2.127 174.237 176.300 0.106 0.000 1.165 190 M CA -2.251 53.079 55.300 0.050 0.000 1.046 190 M CB 1.795 34.432 32.600 0.063 0.000 1.648 190 M HN 0.485 nan 8.290 nan 0.000 0.452 191 P HA 0.109 nan 4.420 nan 0.000 0.274 191 P C -0.731 176.505 177.300 -0.108 0.000 1.231 191 P CA -0.292 62.849 63.100 0.068 0.000 0.790 191 P CB 0.293 32.038 31.700 0.076 0.000 0.951 192 T N -1.264 113.262 114.554 -0.047 0.000 2.913 192 T HA 0.254 4.605 4.350 0.001 0.000 0.287 192 T C 0.844 175.390 174.700 -0.257 0.000 1.008 192 T CA -0.313 61.767 62.100 -0.034 0.000 1.067 192 T CB 0.557 69.515 68.868 0.150 0.000 0.996 192 T HN 0.415 nan 8.240 nan 0.000 0.513 193 H N -0.285 118.789 119.070 0.006 0.000 3.058 193 H HA 0.216 4.772 4.556 0.001 0.000 0.258 193 H C -0.489 174.489 175.328 -0.583 0.000 1.015 193 H CA -0.195 55.675 56.048 -0.296 0.000 1.210 193 H CB 0.453 29.960 29.762 -0.425 0.000 1.481 193 H HN 0.617 nan 8.280 nan 0.000 0.492 194 W N 0.511 121.982 121.300 0.285 0.000 2.820 194 W HA 0.579 5.240 4.660 0.001 0.000 0.350 194 W C 0.421 176.949 176.519 0.014 0.000 1.116 194 W CA -0.833 56.613 57.345 0.168 0.000 1.146 194 W CB 1.301 30.865 29.460 0.173 0.000 1.433 194 W HN -0.029 nan 8.180 nan 0.000 0.561 195 G N -0.092 108.653 108.800 -0.092 0.000 3.015 195 G HA2 0.493 4.453 3.960 0.001 0.000 0.281 195 G HA3 0.493 4.453 3.960 0.001 0.000 0.281 195 G C -2.499 171.762 174.900 -1.064 0.000 1.386 195 G CA -1.414 43.374 45.100 -0.520 0.000 0.959 195 G HN 0.130 nan 8.290 nan 0.000 0.522 196 P HA -0.186 nan 4.420 nan 0.000 0.217 196 P C 1.522 178.637 177.300 -0.307 0.000 1.151 196 P CA 1.735 64.342 63.100 -0.823 0.000 0.849 196 P CB -0.054 31.437 31.700 -0.347 0.000 0.787 197 H N -1.924 117.054 119.070 -0.153 0.000 2.543 197 H HA -0.006 4.550 4.556 0.001 0.000 0.286 197 H C 0.668 176.018 175.328 0.037 0.000 1.037 197 H CA 0.974 56.996 56.048 -0.043 0.000 1.250 197 H CB -0.874 28.858 29.762 -0.049 0.000 1.373 197 H HN 0.197 nan 8.280 nan 0.000 0.580 198 D N 0.972 121.189 120.400 -0.306 0.000 2.349 198 D HA 0.113 4.753 4.640 0.001 0.000 0.215 198 D C 1.562 177.889 176.300 0.045 0.000 1.016 198 D CA 0.856 54.825 54.000 -0.053 0.000 0.870 198 D CB 0.386 41.210 40.800 0.040 0.000 0.917 198 D HN 0.588 nan 8.370 nan 0.000 0.524 199 G N 2.021 110.896 108.800 0.125 0.000 2.581 199 G HA2 -0.357 3.604 3.960 0.001 0.000 0.291 199 G HA3 -0.357 3.604 3.960 0.001 0.000 0.291 199 G C 0.674 175.667 174.900 0.155 0.000 1.277 199 G CA 0.374 45.579 45.100 0.175 0.000 0.959 199 G HN 0.154 nan 8.290 nan 0.000 0.554 200 D N 0.538 120.972 120.400 0.057 0.000 2.182 200 D HA -0.036 4.604 4.640 0.001 0.000 0.201 200 D C 2.754 179.040 176.300 -0.024 0.000 0.986 200 D CA 1.820 55.824 54.000 0.006 0.000 0.847 200 D CB -0.435 40.362 40.800 -0.006 0.000 0.942 200 D HN 0.704 nan 8.370 nan 0.000 0.467 201 A N 1.239 124.027 122.820 -0.054 0.000 1.898 201 A HA -0.034 4.287 4.320 0.001 0.000 0.216 201 A C 2.433 179.890 177.584 -0.213 0.000 1.181 201 A CA 1.942 53.891 52.037 -0.148 0.000 0.620 201 A CB -1.043 17.834 19.000 -0.205 0.000 0.819 201 A HN 0.296 nan 8.150 nan 0.000 0.442 202 G N 0.073 108.807 108.800 -0.111 0.000 2.440 202 G HA2 -0.200 3.760 3.960 0.001 0.000 0.218 202 G HA3 -0.200 3.760 3.960 0.001 0.000 0.218 202 G C 1.500 176.488 174.900 0.147 0.000 1.154 202 G CA 1.257 46.375 45.100 0.030 0.000 0.767 202 G HN 0.466 nan 8.290 nan 0.000 0.552 203 I N 0.099 120.719 120.570 0.082 0.000 2.163 203 I HA -0.084 4.086 4.170 0.001 0.000 0.240 203 I C 2.775 178.912 176.117 0.033 0.000 1.081 203 I CA 1.196 62.498 61.300 0.004 0.000 1.353 203 I CB -0.256 37.663 38.000 -0.135 0.000 1.054 203 I HN 0.089 nan 8.210 nan 0.000 0.407 204 R N 1.564 122.062 120.500 -0.002 0.000 2.096 204 R HA -0.245 4.096 4.340 0.001 0.000 0.240 204 R C 2.203 178.506 176.300 0.005 0.000 1.139 204 R CA 1.873 57.973 56.100 -0.000 0.000 0.952 204 R CB -0.171 30.111 30.300 -0.030 0.000 0.854 204 R HN 0.307 nan 8.270 nan 0.000 0.436 205 K N -0.052 120.326 120.400 -0.036 0.000 2.026 205 K HA -0.127 4.194 4.320 0.001 0.000 0.208 205 K C 1.854 178.558 176.600 0.174 0.000 1.048 205 K CA 1.686 57.984 56.287 0.019 0.000 0.929 205 K CB -0.113 32.301 32.500 -0.143 0.000 0.713 205 K HN 0.273 nan 8.250 nan 0.000 0.439 206 D N 0.365 120.922 120.400 0.261 0.000 2.183 206 D HA -0.052 4.588 4.640 0.001 0.000 0.203 206 D C 1.824 178.220 176.300 0.160 0.000 0.969 206 D CA 0.923 55.098 54.000 0.290 0.000 0.842 206 D CB 0.030 41.041 40.800 0.352 0.000 0.957 206 D HN 0.180 nan 8.370 nan 0.000 0.484 207 A N 1.256 124.149 122.820 0.121 0.000 1.898 207 A HA -0.031 4.289 4.320 0.001 0.000 0.216 207 A C 2.342 179.900 177.584 -0.044 0.000 1.181 207 A CA 2.000 54.095 52.037 0.097 0.000 0.620 207 A CB -0.668 18.430 19.000 0.164 0.000 0.819 207 A HN 0.215 nan 8.150 nan 0.000 0.442 208 A N -0.215 122.591 122.820 -0.023 0.000 1.892 208 A HA -0.240 4.080 4.320 0.001 0.000 0.218 208 A C 2.308 179.828 177.584 -0.107 0.000 1.188 208 A CA 2.175 54.160 52.037 -0.086 0.000 0.631 208 A CB -0.650 18.336 19.000 -0.024 0.000 0.822 208 A HN 0.690 nan 8.150 nan 0.000 0.447 209 M N -0.278 119.314 119.600 -0.013 0.000 2.149 209 M HA -0.141 4.340 4.480 0.001 0.000 0.261 209 M C 1.716 177.990 176.300 -0.044 0.000 1.064 209 M CA 2.174 57.482 55.300 0.013 0.000 1.102 209 M CB -0.196 32.477 32.600 0.121 0.000 1.369 209 M HN 0.200 nan 8.290 nan 0.000 0.408 210 V N 0.673 120.534 119.914 -0.089 0.000 2.535 210 V HA -0.099 4.021 4.120 0.001 0.000 0.246 210 V C 2.749 178.648 176.094 -0.324 0.000 1.045 210 V CA 1.449 63.675 62.300 -0.124 0.000 1.058 210 V CB -1.200 30.601 31.823 -0.037 0.000 0.689 210 V HN 0.638 nan 8.190 nan 0.000 0.461 211 A N 0.346 122.756 122.820 -0.683 0.000 1.917 211 A HA -0.338 3.982 4.320 0.001 0.000 0.219 211 A C 2.010 179.363 177.584 -0.385 0.000 1.182 211 A CA 2.440 53.871 52.037 -1.009 0.000 0.633 211 A CB -0.695 17.638 19.000 -1.111 0.000 0.819 211 A HN 0.594 nan 8.150 nan 0.000 0.448 212 D N -1.075 119.182 120.400 -0.239 0.000 2.097 212 D HA -0.145 4.495 4.640 0.001 0.000 0.195 212 D C 1.968 178.219 176.300 -0.081 0.000 0.989 212 D CA 1.506 55.434 54.000 -0.119 0.000 0.827 212 D CB -0.149 40.603 40.800 -0.080 0.000 0.966 212 D HN 0.253 nan 8.370 nan 0.000 0.456 213 M N 0.035 119.594 119.600 -0.068 0.000 2.296 213 M HA -0.054 4.426 4.480 0.001 0.000 0.265 213 M C 2.145 178.449 176.300 0.005 0.000 1.064 213 M CA 0.816 56.103 55.300 -0.022 0.000 1.109 213 M CB -0.796 31.815 32.600 0.018 0.000 1.396 213 M HN 0.028 nan 8.290 nan 0.000 0.430 214 R N 1.016 121.512 120.500 -0.007 0.000 2.062 214 R HA -0.087 4.253 4.340 0.001 0.000 0.231 214 R C 1.964 178.285 176.300 0.036 0.000 1.136 214 R CA 1.768 57.900 56.100 0.054 0.000 0.948 214 R CB -0.804 29.552 30.300 0.092 0.000 0.845 214 R HN 0.423 nan 8.270 nan 0.000 0.430 215 E N 0.589 120.790 120.200 0.001 0.000 2.048 215 E HA -0.265 4.086 4.350 0.001 0.000 0.202 215 E C 1.591 178.181 176.600 -0.018 0.000 1.021 215 E CA 2.106 58.503 56.400 -0.004 0.000 0.825 215 E CB -0.035 29.651 29.700 -0.023 0.000 0.756 215 E HN 0.381 nan 8.360 nan 0.000 0.454 216 K N -0.783 119.595 120.400 -0.037 0.000 2.288 216 K HA -0.057 4.263 4.320 0.001 0.000 0.201 216 K C 1.996 178.539 176.600 -0.095 0.000 1.048 216 K CA 0.948 57.199 56.287 -0.061 0.000 0.956 216 K CB 0.143 32.602 32.500 -0.070 0.000 0.746 216 K HN 0.221 nan 8.250 nan 0.000 0.461 217 C N -0.077 119.173 119.300 -0.084 0.000 3.019 217 C HA 0.296 4.757 4.460 0.001 0.000 0.295 217 C C 0.970 175.925 174.990 -0.058 0.000 1.256 217 C CA 0.019 58.938 59.018 -0.166 0.000 1.706 217 C CB -0.397 27.241 27.740 -0.170 0.000 2.153 217 C HN 0.707 nan 8.230 nan 0.000 0.618 218 G N 2.017 110.824 108.800 0.011 0.000 2.781 218 G HA2 -0.126 3.834 3.960 0.001 0.000 0.683 218 G HA3 -0.126 3.834 3.960 0.001 0.000 0.683 218 G C -1.927 173.034 174.900 0.102 0.000 1.390 218 G CA -0.062 45.065 45.100 0.044 0.000 0.850 218 G HN 0.050 nan 8.290 nan 0.000 0.557 219 P HA 0.141 nan 4.420 nan 0.000 0.236 219 P C 0.535 177.923 177.300 0.145 0.000 1.177 219 P CA 1.301 64.470 63.100 0.114 0.000 0.773 219 P CB 0.295 32.046 31.700 0.086 0.000 0.878 220 D N -1.369 119.122 120.400 0.151 0.000 2.389 220 D HA 0.090 4.731 4.640 0.001 0.000 0.206 220 D C 0.091 176.491 176.300 0.166 0.000 1.055 220 D CA -0.087 54.006 54.000 0.156 0.000 0.856 220 D CB -0.239 40.622 40.800 0.101 0.000 0.957 220 D HN 0.147 nan 8.370 nan 0.000 0.509 221 F N 1.455 121.410 119.950 0.009 0.000 2.420 221 F HA 0.279 4.807 4.527 0.001 0.000 0.352 221 F C -0.275 175.566 175.800 0.067 0.000 1.108 221 F CA -1.171 56.789 58.000 -0.066 0.000 1.162 221 F CB 0.505 39.474 39.000 -0.051 0.000 1.118 221 F HN -0.208 nan 8.300 nan 0.000 0.510 222 W N 7.709 128.666 121.300 -0.572 0.000 2.210 222 W HA 0.339 4.999 4.660 0.000 0.000 0.330 222 W C -0.777 175.421 176.519 -0.536 0.000 1.334 222 W CA -0.990 56.056 57.345 -0.499 0.000 1.227 222 W CB 0.018 29.139 29.460 -0.565 0.000 1.178 222 W HN 0.391 nan 8.180 nan 0.000 0.560 223 L N 4.364 125.529 121.223 -0.097 0.000 2.346 223 L HA 0.548 4.889 4.340 0.001 0.000 0.276 223 L C -0.302 176.371 176.870 -0.329 0.000 1.006 223 L CA -1.026 53.722 54.840 -0.153 0.000 0.817 223 L CB 1.422 43.479 42.059 -0.004 0.000 1.272 223 L HN 0.218 nan 8.230 nan 0.000 0.421 224 M N 3.586 122.931 119.600 -0.425 0.000 2.593 224 M HA 0.579 5.059 4.480 0.001 0.000 0.290 224 M C -1.150 174.979 176.300 -0.285 0.000 1.244 224 M CA -0.104 54.826 55.300 -0.617 0.000 0.857 224 M CB 2.459 34.230 32.600 -1.382 0.000 1.738 224 M HN 0.280 nan 8.290 nan 0.000 0.461 225 L N 1.004 122.129 121.223 -0.162 0.000 2.341 225 L HA 0.546 4.886 4.340 0.001 0.000 0.278 225 L C -0.991 175.972 176.870 0.155 0.000 1.005 225 L CA -0.682 54.177 54.840 0.031 0.000 0.818 225 L CB 1.730 43.841 42.059 0.087 0.000 1.259 225 L HN 0.632 nan 8.230 nan 0.000 0.418 226 D N 1.795 122.320 120.400 0.209 0.000 2.233 226 D HA 0.239 4.879 4.640 0.001 0.000 0.240 226 D C -0.081 176.397 176.300 0.297 0.000 1.074 226 D CA -0.402 53.788 54.000 0.316 0.000 0.838 226 D CB 1.910 42.930 40.800 0.366 0.000 1.124 226 D HN 0.572 nan 8.370 nan 0.000 0.475 227 C N 2.846 122.344 119.300 0.330 0.000 3.183 227 C HA 0.163 4.623 4.460 0.001 0.000 0.285 227 C C 0.539 175.750 174.990 0.368 0.000 1.313 227 C CA -0.925 58.273 59.018 0.301 0.000 1.711 227 C CB -1.913 25.983 27.740 0.260 0.000 2.135 227 C HN 0.899 nan 8.230 nan 0.000 0.651 228 W N 2.219 123.636 121.300 0.196 0.000 6.840 228 W HA -0.300 4.360 4.660 0.000 0.000 0.413 228 W C 0.825 177.413 176.519 0.115 0.000 1.605 228 W CA 0.944 58.403 57.345 0.191 0.000 1.122 228 W CB -1.434 28.127 29.460 0.168 0.000 2.811 228 W HN 0.596 nan 8.180 nan 0.000 1.578 229 M N -0.803 118.826 119.600 0.049 0.000 2.872 229 M HA -0.349 4.131 4.480 0.001 0.000 0.200 229 M C 1.324 177.606 176.300 -0.030 0.000 0.582 229 M CA 1.555 56.804 55.300 -0.084 0.000 0.706 229 M CB -2.208 30.174 32.600 -0.364 0.000 2.560 229 M HN 0.414 nan 8.290 nan 0.000 0.476 230 S N -2.224 113.518 115.700 0.070 0.000 2.540 230 S HA 0.270 4.741 4.470 0.001 0.000 0.218 230 S C 0.484 175.087 174.600 0.005 0.000 0.977 230 S CA -0.313 57.923 58.200 0.061 0.000 0.918 230 S CB 0.571 63.854 63.200 0.137 0.000 0.806 230 S HN 0.669 nan 8.310 nan 0.000 0.496 231 Q N 0.946 120.755 119.800 0.015 0.000 2.712 231 Q HA 0.574 4.914 4.340 0.001 0.000 0.267 231 Q C -1.459 174.535 176.000 -0.011 0.000 1.062 231 Q CA -1.043 54.773 55.803 0.021 0.000 0.888 231 Q CB 0.918 29.759 28.738 0.173 0.000 1.374 231 Q HN 0.470 nan 8.270 nan 0.000 0.498 232 D N -1.800 118.620 120.400 0.033 0.000 2.533 232 D HA 0.227 4.867 4.640 0.001 0.000 0.247 232 D C 0.457 176.776 176.300 0.032 0.000 1.056 232 D CA -0.789 53.212 54.000 0.002 0.000 1.054 232 D CB 0.558 41.359 40.800 0.001 0.000 1.400 232 D HN 0.198 nan 8.370 nan 0.000 0.533 233 V N 0.429 120.340 119.914 -0.006 0.000 2.343 233 V HA -0.229 3.891 4.120 0.001 0.000 0.247 233 V C 2.227 178.350 176.094 0.048 0.000 1.051 233 V CA 2.186 64.488 62.300 0.004 0.000 1.036 233 V CB -0.965 30.849 31.823 -0.014 0.000 0.654 233 V HN 0.731 nan 8.190 nan 0.000 0.451 234 N N -0.722 118.014 118.700 0.059 0.000 2.106 234 N HA -0.236 4.504 4.740 0.001 0.000 0.188 234 N C 2.096 177.660 175.510 0.091 0.000 1.029 234 N CA 1.862 54.949 53.050 0.062 0.000 0.848 234 N CB -0.177 38.345 38.487 0.058 0.000 1.007 234 N HN 0.567 nan 8.380 nan 0.000 0.423 235 Y N 1.538 121.850 120.300 0.019 0.000 2.145 235 Y HA -0.140 4.410 4.550 0.001 0.000 0.286 235 Y C 2.515 178.447 175.900 0.054 0.000 1.145 235 Y CA 2.036 60.156 58.100 0.034 0.000 1.148 235 Y CB -0.586 37.893 38.460 0.031 0.000 0.981 235 Y HN 0.181 nan 8.280 nan 0.000 0.507 236 A N -0.647 122.290 122.820 0.194 0.000 1.917 236 A HA -0.244 4.076 4.320 0.001 0.000 0.219 236 A C 2.202 179.829 177.584 0.072 0.000 1.182 236 A CA 2.474 54.586 52.037 0.124 0.000 0.633 236 A CB -1.384 17.689 19.000 0.123 0.000 0.819 236 A HN 0.538 nan 8.150 nan 0.000 0.448 237 T N -0.172 114.428 114.554 0.076 0.000 2.708 237 T HA -0.134 4.217 4.350 0.001 0.000 0.266 237 T C 1.944 176.719 174.700 0.125 0.000 1.037 237 T CA 1.697 63.873 62.100 0.127 0.000 1.146 237 T CB -0.200 68.722 68.868 0.091 0.000 0.865 237 T HN 0.558 nan 8.240 nan 0.000 0.435 238 K N 0.452 120.850 120.400 -0.004 0.000 2.032 238 K HA -0.075 4.245 4.320 0.001 0.000 0.209 238 K C 2.204 178.773 176.600 -0.051 0.000 1.048 238 K CA 1.067 57.320 56.287 -0.058 0.000 0.927 238 K CB -0.454 31.953 32.500 -0.155 0.000 0.712 238 K HN 0.103 nan 8.250 nan 0.000 0.441 239 L N 1.162 122.302 121.223 -0.138 0.000 1.989 239 L HA -0.185 4.156 4.340 0.001 0.000 0.211 239 L C 2.208 179.093 176.870 0.025 0.000 1.071 239 L CA 2.080 56.873 54.840 -0.078 0.000 0.749 239 L CB -0.900 41.108 42.059 -0.086 0.000 0.890 239 L HN 0.175 nan 8.230 nan 0.000 0.431 240 A N -1.492 121.354 122.820 0.043 0.000 1.883 240 A HA -0.262 4.058 4.320 0.001 0.000 0.217 240 A C 2.256 179.813 177.584 -0.045 0.000 1.186 240 A CA 1.864 53.909 52.037 0.013 0.000 0.624 240 A CB -1.048 17.953 19.000 0.001 0.000 0.822 240 A HN 0.712 nan 8.150 nan 0.000 0.444 241 H N -0.855 118.210 119.070 -0.009 0.000 2.423 241 H HA 0.015 4.572 4.556 0.000 0.000 0.297 241 H C 2.402 177.713 175.328 -0.029 0.000 1.075 241 H CA 1.202 57.236 56.048 -0.023 0.000 1.342 241 H CB -0.105 29.640 29.762 -0.027 0.000 1.395 241 H HN 0.555 nan 8.280 nan 0.000 0.530 242 A N -0.016 122.857 122.820 0.089 0.000 2.119 242 A HA -0.076 4.245 4.320 0.001 0.000 0.217 242 A C 2.322 179.980 177.584 0.123 0.000 1.153 242 A CA 0.848 52.932 52.037 0.078 0.000 0.692 242 A CB -0.414 18.630 19.000 0.072 0.000 0.799 242 A HN 0.424 nan 8.150 nan 0.000 0.458 243 C N -1.907 117.456 119.300 0.106 0.000 3.065 243 C HA 0.454 4.914 4.460 0.001 0.000 0.285 243 C C 2.926 177.939 174.990 0.038 0.000 1.257 243 C CA -0.204 58.941 59.018 0.212 0.000 1.691 243 C CB -0.687 27.159 27.740 0.178 0.000 2.089 243 C HN 0.714 nan 8.230 nan 0.000 0.630 244 A N 2.567 125.332 122.820 -0.091 0.000 1.917 244 A HA -0.130 4.190 4.320 0.001 0.000 0.219 244 A C 0.021 177.464 177.584 -0.236 0.000 1.182 244 A CA 1.919 53.869 52.037 -0.146 0.000 0.633 244 A CB -1.793 17.109 19.000 -0.162 0.000 0.819 244 A HN 0.454 nan 8.150 nan 0.000 0.448 245 P HA -0.105 nan 4.420 nan 0.000 0.221 245 P C 0.287 177.199 177.300 -0.647 0.000 1.145 245 P CA 0.815 63.547 63.100 -0.614 0.000 0.795 245 P CB -0.151 31.012 31.700 -0.895 0.000 0.775 246 F N -1.999 117.952 119.950 0.002 0.000 2.645 246 F HA 0.279 4.805 4.527 -0.000 0.000 0.300 246 F C 0.759 176.560 175.800 0.001 0.000 1.115 246 F CA -0.911 57.094 58.000 0.008 0.000 1.355 246 F CB -1.586 37.422 39.000 0.013 0.000 1.026 246 F HN -0.150 nan 8.300 nan 0.000 0.536 247 N N 1.564 120.293 118.700 0.048 0.000 2.699 247 N HA -0.264 4.476 4.740 0.001 0.000 0.256 247 N C -0.365 175.159 175.510 0.023 0.000 0.993 247 N CA 0.044 53.106 53.050 0.021 0.000 0.759 247 N CB -1.134 37.370 38.487 0.029 0.000 0.906 247 N HN 0.342 nan 8.380 nan 0.000 0.541 248 L N 0.582 121.822 121.223 0.030 0.000 2.513 248 L HA 0.074 4.415 4.340 0.001 0.000 0.272 248 L C 1.640 178.462 176.870 -0.080 0.000 1.187 248 L CA 0.740 55.569 54.840 -0.018 0.000 0.895 248 L CB 0.436 42.505 42.059 0.016 0.000 1.147 248 L HN 0.323 nan 8.230 nan 0.000 0.483 249 K N 4.290 124.582 120.400 -0.180 0.000 2.031 249 K HA -0.033 4.287 4.320 0.001 0.000 0.205 249 K C -0.438 176.166 176.600 0.006 0.000 1.049 249 K CA 1.385 57.553 56.287 -0.200 0.000 0.939 249 K CB 0.138 32.375 32.500 -0.438 0.000 0.717 249 K HN 0.761 nan 8.250 nan 0.000 0.438 250 W N -0.563 120.664 121.300 -0.121 0.000 3.118 250 W HA 0.506 5.166 4.660 0.001 0.000 0.328 250 W C -1.827 174.688 176.519 -0.007 0.000 1.239 250 W CA -1.272 56.035 57.345 -0.064 0.000 1.176 250 W CB 0.399 29.818 29.460 -0.069 0.000 1.433 250 W HN -0.186 nan 8.180 nan 0.000 0.562 251 I N 2.496 123.309 120.570 0.405 0.000 2.436 251 I HA 0.401 4.571 4.170 0.001 0.000 0.289 251 I C -0.840 175.536 176.117 0.431 0.000 1.010 251 I CA -0.744 60.755 61.300 0.331 0.000 1.098 251 I CB 1.577 39.697 38.000 0.200 0.000 1.266 251 I HN 0.719 nan 8.210 nan 0.000 0.434 252 E N 6.741 127.215 120.200 0.456 0.000 2.183 252 E HA 0.219 4.570 4.350 0.001 0.000 0.271 252 E C -0.354 176.463 176.600 0.363 0.000 0.919 252 E CA -0.442 56.217 56.400 0.431 0.000 0.781 252 E CB 1.206 31.249 29.700 0.572 0.000 1.140 252 E HN 0.669 nan 8.360 nan 0.000 0.402 253 E N 2.673 123.079 120.200 0.344 0.000 2.199 253 E HA -0.294 4.057 4.350 0.001 0.000 0.208 253 E C 0.276 177.072 176.600 0.326 0.000 1.310 253 E CA 0.197 56.817 56.400 0.366 0.000 0.709 253 E CB -1.345 28.531 29.700 0.294 0.000 1.127 253 E HN 0.693 nan 8.360 nan 0.000 0.354 254 C N -0.499 118.987 119.300 0.309 0.000 2.419 254 C HA -0.051 4.410 4.460 0.001 0.000 0.281 254 C C 1.288 176.286 174.990 0.013 0.000 1.336 254 C CA 0.483 59.590 59.018 0.148 0.000 1.770 254 C CB -0.635 27.167 27.740 0.104 0.000 1.929 254 C HN 0.312 nan 8.230 nan 0.000 0.509 255 L N -0.579 120.589 121.223 -0.092 0.000 2.323 255 L HA 0.456 4.796 4.340 0.001 0.000 0.265 255 L C -2.567 174.250 176.870 -0.087 0.000 1.012 255 L CA -2.152 52.545 54.840 -0.238 0.000 0.820 255 L CB 0.835 42.491 42.059 -0.671 0.000 1.334 255 L HN -0.327 nan 8.230 nan 0.000 0.427 256 P HA 0.022 nan 4.420 nan 0.000 0.267 256 P C -2.070 175.162 177.300 -0.113 0.000 1.201 256 P CA -0.864 62.134 63.100 -0.170 0.000 0.775 256 P CB 0.007 31.590 31.700 -0.196 0.000 0.854 257 P HA -0.136 nan 4.420 nan 0.000 0.221 257 P C 0.918 177.981 177.300 -0.395 0.000 1.150 257 P CA 1.483 64.365 63.100 -0.363 0.000 0.800 257 P CB 0.080 31.291 31.700 -0.815 0.000 0.787 258 Q N -0.155 119.426 119.800 -0.365 0.000 2.364 258 Q HA -0.061 4.279 4.340 0.001 0.000 0.207 258 Q C 1.296 177.049 176.000 -0.411 0.000 0.970 258 Q CA 0.888 56.449 55.803 -0.402 0.000 0.888 258 Q CB -0.720 27.905 28.738 -0.188 0.000 0.951 258 Q HN 0.469 nan 8.270 nan 0.000 0.469 259 Q N -0.071 119.575 119.800 -0.256 0.000 3.170 259 Q HA 0.045 4.386 4.340 0.001 0.000 0.346 259 Q C -0.076 175.943 176.000 0.030 0.000 1.333 259 Q CA -0.245 55.487 55.803 -0.118 0.000 0.958 259 Q CB 0.026 28.671 28.738 -0.156 0.000 1.600 259 Q HN 0.431 nan 8.270 nan 0.000 0.482 260 Y N 0.451 120.853 120.300 0.171 0.000 2.128 260 Y HA -0.283 4.268 4.550 0.001 0.000 0.284 260 Y C 1.824 177.805 175.900 0.135 0.000 1.154 260 Y CA 1.427 59.633 58.100 0.177 0.000 1.149 260 Y CB 0.033 38.538 38.460 0.075 0.000 0.976 260 Y HN 0.357 nan 8.280 nan 0.000 0.505 261 E N -0.568 119.772 120.200 0.233 0.000 2.110 261 E HA -0.118 4.232 4.350 0.001 0.000 0.193 261 E C 2.532 179.185 176.600 0.088 0.000 0.988 261 E CA 1.187 57.667 56.400 0.133 0.000 0.804 261 E CB -0.717 29.035 29.700 0.087 0.000 0.745 261 E HN 0.491 nan 8.360 nan 0.000 0.458 262 G N -0.554 108.270 108.800 0.041 0.000 2.408 262 G HA2 -0.249 3.711 3.960 0.001 0.000 0.217 262 G HA3 -0.249 3.711 3.960 0.001 0.000 0.217 262 G C 1.183 176.054 174.900 -0.048 0.000 1.150 262 G CA 0.458 45.531 45.100 -0.044 0.000 0.776 262 G HN 0.253 nan 8.290 nan 0.000 0.542 263 Y N 0.323 120.650 120.300 0.045 0.000 2.200 263 Y HA -0.075 4.475 4.550 0.001 0.000 0.290 263 Y C 2.985 178.914 175.900 0.048 0.000 1.137 263 Y CA 1.528 59.657 58.100 0.049 0.000 1.163 263 Y CB -0.062 38.429 38.460 0.052 0.000 0.988 263 Y HN 0.094 nan 8.280 nan 0.000 0.518 264 R N 0.840 121.467 120.500 0.212 0.000 2.083 264 R HA -0.259 4.081 4.340 0.001 0.000 0.237 264 R C 2.169 178.524 176.300 0.091 0.000 1.137 264 R CA 2.172 58.349 56.100 0.127 0.000 0.951 264 R CB -0.346 30.014 30.300 0.099 0.000 0.851 264 R HN 0.437 nan 8.270 nan 0.000 0.434 265 E N -0.014 120.229 120.200 0.072 0.000 2.106 265 E HA -0.195 4.156 4.350 0.001 0.000 0.192 265 E C 1.995 178.629 176.600 0.057 0.000 0.984 265 E CA 0.971 57.401 56.400 0.051 0.000 0.806 265 E CB -0.070 29.649 29.700 0.032 0.000 0.750 265 E HN 0.293 nan 8.360 nan 0.000 0.458 266 L N 1.754 123.012 121.223 0.059 0.000 1.994 266 L HA -0.186 4.155 4.340 0.001 0.000 0.208 266 L C 2.294 179.223 176.870 0.097 0.000 1.071 266 L CA 2.189 57.071 54.840 0.070 0.000 0.745 266 L CB -0.749 41.342 42.059 0.054 0.000 0.892 266 L HN 0.003 nan 8.230 nan 0.000 0.431 267 K N -0.081 120.389 120.400 0.117 0.000 2.113 267 K HA -0.200 4.120 4.320 0.001 0.000 0.208 267 K C 2.194 178.836 176.600 0.071 0.000 1.047 267 K CA 1.758 58.102 56.287 0.095 0.000 0.928 267 K CB -0.291 32.263 32.500 0.091 0.000 0.716 267 K HN 0.360 nan 8.250 nan 0.000 0.446 268 R N -0.133 120.407 120.500 0.067 0.000 2.148 268 R HA 0.050 4.390 4.340 0.001 0.000 0.227 268 R C 1.284 177.624 176.300 0.067 0.000 1.103 268 R CA 1.201 57.334 56.100 0.056 0.000 0.983 268 R CB -0.164 30.163 30.300 0.046 0.000 0.874 268 R HN 0.349 nan 8.270 nan 0.000 0.451 269 N N 0.351 119.101 118.700 0.084 0.000 2.280 269 N HA 0.084 4.824 4.740 0.001 0.000 0.192 269 N C -0.239 175.388 175.510 0.195 0.000 1.109 269 N CA -0.089 53.035 53.050 0.123 0.000 0.855 269 N CB 0.784 39.332 38.487 0.102 0.000 0.974 269 N HN 0.085 nan 8.380 nan 0.000 0.482 270 A N 2.162 125.045 122.820 0.105 0.000 2.351 270 A HA 0.393 4.714 4.320 0.001 0.000 0.257 270 A C -2.166 175.375 177.584 -0.072 0.000 1.087 270 A CA -0.893 51.159 52.037 0.025 0.000 0.798 270 A CB -0.066 18.947 19.000 0.022 0.000 1.033 270 A HN -0.047 nan 8.150 nan 0.000 0.488 271 P HA 0.235 nan 4.420 nan 0.000 0.267 271 P C -0.160 177.069 177.300 -0.118 0.000 1.200 271 P CA 0.358 63.266 63.100 -0.319 0.000 0.772 271 P CB 0.477 31.925 31.700 -0.420 0.000 0.855 272 A N 2.991 125.774 122.820 -0.062 0.000 2.566 272 A HA 0.363 4.683 4.320 0.001 0.000 0.245 272 A C 1.657 179.217 177.584 -0.039 0.000 1.056 272 A CA 0.857 52.876 52.037 -0.031 0.000 0.757 272 A CB -1.506 17.485 19.000 -0.014 0.000 0.979 272 A HN 0.894 nan 8.150 nan 0.000 0.508 273 G N 1.502 110.286 108.800 -0.027 0.000 2.245 273 G HA2 -0.301 3.659 3.960 0.001 0.000 0.264 273 G HA3 -0.301 3.659 3.960 0.001 0.000 0.264 273 G C 0.448 175.331 174.900 -0.029 0.000 0.985 273 G CA 0.636 45.719 45.100 -0.027 0.000 0.625 273 G HN 1.088 nan 8.290 nan 0.000 0.536 274 M N 1.713 121.293 119.600 -0.034 0.000 2.185 274 M HA 0.638 5.118 4.480 0.001 0.000 0.357 274 M C 0.747 177.061 176.300 0.023 0.000 1.260 274 M CA -0.159 55.132 55.300 -0.015 0.000 1.124 274 M CB 0.353 32.928 32.600 -0.042 0.000 1.600 274 M HN 0.259 nan 8.290 nan 0.000 0.467 275 M N 3.913 123.556 119.600 0.072 0.000 2.288 275 M HA 0.449 4.930 4.480 0.001 0.000 0.334 275 M C -0.934 175.446 176.300 0.132 0.000 1.150 275 M CA -0.773 54.578 55.300 0.086 0.000 1.118 275 M CB 1.505 34.150 32.600 0.074 0.000 1.501 275 M HN 0.388 nan 8.290 nan 0.000 0.462 276 V N 1.228 121.192 119.914 0.084 0.000 2.588 276 V HA 0.632 4.753 4.120 0.001 0.000 0.304 276 V C -0.065 176.048 176.094 0.032 0.000 1.042 276 V CA -0.539 61.833 62.300 0.120 0.000 0.877 276 V CB 1.928 33.839 31.823 0.146 0.000 0.996 276 V HN 1.028 nan 8.190 nan 0.000 0.425 277 T N 1.013 115.584 114.554 0.027 0.000 2.901 277 T HA 0.897 5.248 4.350 0.001 0.000 0.293 277 T C -0.557 174.110 174.700 -0.054 0.000 1.084 277 T CA -0.624 61.406 62.100 -0.117 0.000 1.008 277 T CB 2.197 70.845 68.868 -0.366 0.000 1.170 277 T HN 0.846 nan 8.240 nan 0.000 0.509 278 S N -1.699 113.923 115.700 -0.130 0.000 2.656 278 S HA 0.681 5.151 4.470 0.001 0.000 0.265 278 S C 0.314 174.900 174.600 -0.024 0.000 1.132 278 S CA 0.451 58.585 58.200 -0.110 0.000 0.819 278 S CB 0.831 63.724 63.200 -0.511 0.000 1.119 278 S HN 2.412 nan 8.310 nan 0.000 0.476 279 G N 1.291 110.164 108.800 0.122 0.000 2.421 279 G HA2 -0.159 3.802 3.960 0.001 0.000 0.188 279 G HA3 -0.159 3.802 3.960 0.001 0.000 0.188 279 G C 0.770 175.896 174.900 0.377 0.000 1.001 279 G CA 0.982 46.255 45.100 0.289 0.000 0.693 279 G HN 0.906 nan 8.290 nan 0.000 0.479 280 E N 0.390 120.716 120.200 0.210 0.000 2.130 280 E HA -0.222 4.129 4.350 0.001 0.000 0.196 280 E C 1.615 178.252 176.600 0.060 0.000 0.998 280 E CA 1.693 58.131 56.400 0.064 0.000 0.806 280 E CB -0.266 29.357 29.700 -0.129 0.000 0.738 280 E HN 0.746 nan 8.360 nan 0.000 0.459 281 H N -1.359 117.803 119.070 0.154 0.000 2.551 281 H HA 0.208 4.764 4.556 0.001 0.000 0.271 281 H C -0.355 174.891 175.328 -0.137 0.000 0.984 281 H CA -0.173 55.874 56.048 -0.002 0.000 1.164 281 H CB 0.216 29.850 29.762 -0.214 0.000 1.437 281 H HN 0.191 nan 8.280 nan 0.000 0.550 282 H N -0.354 118.754 119.070 0.063 0.000 2.615 282 H HA 0.451 5.008 4.556 0.001 0.000 0.363 282 H C 0.740 176.157 175.328 0.149 0.000 1.148 282 H CA 0.567 56.538 56.048 -0.128 0.000 1.401 282 H CB 1.187 30.498 29.762 -0.752 0.000 1.461 282 H HN 0.395 nan 8.280 nan 0.000 0.588 283 G N -0.058 108.880 108.800 0.230 0.000 2.667 283 G HA2 0.529 4.489 3.960 0.001 0.000 0.298 283 G HA3 0.529 4.489 3.960 0.001 0.000 0.298 283 G C -1.009 174.062 174.900 0.286 0.000 1.377 283 G CA -0.393 44.900 45.100 0.322 0.000 0.964 283 G HN 1.073 nan 8.290 nan 0.000 0.493 284 T N -1.196 113.544 114.554 0.311 0.000 0.542 284 T HA -0.181 4.169 4.350 0.001 0.000 0.774 284 T C 0.677 175.574 174.700 0.328 0.000 0.992 284 T CA 0.407 62.647 62.100 0.233 0.000 4.076 284 T CB -0.914 68.029 68.868 0.125 0.000 2.302 284 T HN 1.794 nan 8.240 nan 0.000 0.398 285 L N 2.239 123.599 121.223 0.227 0.000 2.079 285 L HA 0.018 4.358 4.340 0.001 0.000 0.210 285 L C 2.712 179.692 176.870 0.184 0.000 1.081 285 L CA 2.340 57.305 54.840 0.208 0.000 0.752 285 L CB -0.909 41.213 42.059 0.106 0.000 0.896 285 L HN 0.871 nan 8.230 nan 0.000 0.433 286 Q N -0.751 119.115 119.800 0.111 0.000 2.170 286 Q HA -0.129 4.211 4.340 0.001 0.000 0.203 286 Q C 2.335 178.346 176.000 0.018 0.000 0.976 286 Q CA 1.814 57.644 55.803 0.046 0.000 0.858 286 Q CB -0.498 28.252 28.738 0.021 0.000 0.907 286 Q HN 0.512 nan 8.270 nan 0.000 0.433 287 S N -0.116 115.619 115.700 0.057 0.000 2.382 287 S HA -0.084 4.386 4.470 0.001 0.000 0.228 287 S C 1.459 175.959 174.600 -0.167 0.000 1.027 287 S CA 0.945 59.138 58.200 -0.012 0.000 0.991 287 S CB -0.304 62.933 63.200 0.063 0.000 0.823 287 S HN 0.316 nan 8.310 nan 0.000 0.469 288 F N 1.902 121.848 119.950 -0.008 0.000 2.186 288 F HA -0.008 4.519 4.527 0.000 0.000 0.299 288 F C 2.615 178.350 175.800 -0.108 0.000 1.090 288 F CA 0.803 58.761 58.000 -0.071 0.000 1.307 288 F CB -0.292 38.681 39.000 -0.045 0.000 1.019 288 F HN 0.061 nan 8.300 nan 0.000 0.489 289 R N 0.651 121.178 120.500 0.044 0.000 2.083 289 R HA -0.153 4.187 4.340 0.001 0.000 0.237 289 R C 1.863 178.086 176.300 -0.128 0.000 1.137 289 R CA 2.307 58.385 56.100 -0.036 0.000 0.951 289 R CB -1.114 29.167 30.300 -0.032 0.000 0.851 289 R HN 0.198 nan 8.270 nan 0.000 0.434 290 T N 2.265 116.675 114.554 -0.239 0.000 2.746 290 T HA -0.141 4.209 4.350 0.001 0.000 0.267 290 T C 1.814 176.270 174.700 -0.406 0.000 1.039 290 T CA 1.176 63.015 62.100 -0.435 0.000 1.142 290 T CB -0.299 68.092 68.868 -0.796 0.000 0.866 290 T HN 0.140 nan 8.240 nan 0.000 0.444 291 L N 1.652 122.678 121.223 -0.329 0.000 1.989 291 L HA -0.034 4.307 4.340 0.001 0.000 0.211 291 L C 2.671 179.458 176.870 -0.139 0.000 1.071 291 L CA 2.072 56.790 54.840 -0.203 0.000 0.749 291 L CB -1.131 40.660 42.059 -0.446 0.000 0.890 291 L HN 0.247 nan 8.230 nan 0.000 0.431 292 A N -1.041 121.717 122.820 -0.102 0.000 1.940 292 A HA -0.239 4.082 4.320 0.001 0.000 0.219 292 A C 2.097 179.643 177.584 -0.063 0.000 1.176 292 A CA 1.827 53.825 52.037 -0.065 0.000 0.631 292 A CB -0.692 18.284 19.000 -0.040 0.000 0.814 292 A HN 0.645 nan 8.150 nan 0.000 0.446 293 E N -0.423 119.730 120.200 -0.078 0.000 2.472 293 E HA -0.101 4.250 4.350 0.001 0.000 0.200 293 E C 1.759 178.338 176.600 -0.034 0.000 1.046 293 E CA 1.122 57.485 56.400 -0.062 0.000 0.871 293 E CB -0.279 29.373 29.700 -0.080 0.000 0.806 293 E HN 0.878 nan 8.360 nan 0.000 0.533 294 T N -3.253 111.290 114.554 -0.017 0.000 3.088 294 T HA 0.133 4.484 4.350 0.001 0.000 0.259 294 T C 1.600 176.320 174.700 0.032 0.000 1.122 294 T CA 0.548 62.670 62.100 0.037 0.000 1.095 294 T CB 0.368 69.298 68.868 0.104 0.000 0.930 294 T HN 0.244 nan 8.240 nan 0.000 0.508 295 G N 2.116 110.916 108.800 0.001 0.000 2.176 295 G HA2 -0.243 3.718 3.960 0.001 0.000 0.253 295 G HA3 -0.243 3.718 3.960 0.001 0.000 0.253 295 G C 0.173 175.072 174.900 -0.002 0.000 0.979 295 G CA -0.066 45.035 45.100 0.001 0.000 0.641 295 G HN 1.127 nan 8.290 nan 0.000 0.530 296 I N -1.824 118.739 120.570 -0.012 0.000 2.872 296 I HA 0.283 4.454 4.170 0.001 0.000 0.291 296 I C 1.098 177.181 176.117 -0.056 0.000 1.216 296 I CA 0.255 61.537 61.300 -0.029 0.000 1.424 296 I CB 0.455 38.406 38.000 -0.083 0.000 1.351 296 I HN -0.004 nan 8.210 nan 0.000 0.592 297 D N 4.997 125.362 120.400 -0.060 0.000 2.123 297 D HA 0.115 4.756 4.640 0.001 0.000 0.200 297 D C 0.488 176.717 176.300 -0.119 0.000 0.976 297 D CA 1.661 55.615 54.000 -0.076 0.000 0.831 297 D CB 0.325 41.087 40.800 -0.063 0.000 0.974 297 D HN 0.487 nan 8.370 nan 0.000 0.469 298 I N 0.996 121.466 120.570 -0.167 0.000 2.512 298 I HA 0.205 4.376 4.170 0.001 0.000 0.287 298 I C -0.453 175.562 176.117 -0.170 0.000 1.069 298 I CA -0.478 60.698 61.300 -0.206 0.000 1.056 298 I CB 2.284 40.076 38.000 -0.346 0.000 1.229 298 I HN -0.300 nan 8.210 nan 0.000 0.429 299 M N 5.520 125.056 119.600 -0.107 0.000 2.277 299 M HA 0.359 4.839 4.480 0.001 0.000 0.350 299 M C -0.387 175.913 176.300 -0.000 0.000 1.180 299 M CA -0.100 55.193 55.300 -0.012 0.000 1.103 299 M CB 1.067 33.729 32.600 0.104 0.000 1.577 299 M HN 0.483 nan 8.290 nan 0.000 0.459 300 Q N 3.035 122.892 119.800 0.094 0.000 2.928 300 Q HA 0.304 4.644 4.340 0.001 0.000 0.353 300 Q C -2.418 173.689 176.000 0.179 0.000 0.870 300 Q CA -1.721 54.141 55.803 0.100 0.000 0.963 300 Q CB 0.709 29.506 28.738 0.098 0.000 1.419 300 Q HN 0.346 nan 8.270 nan 0.000 0.396 301 P HA -0.082 nan 4.420 nan 0.000 0.269 301 P C -0.511 176.845 177.300 0.093 0.000 1.209 301 P CA 0.059 63.260 63.100 0.167 0.000 0.776 301 P CB 1.022 32.613 31.700 -0.182 0.000 0.876 302 D N 1.633 122.073 120.400 0.066 0.000 2.277 302 D HA 0.047 4.687 4.640 0.001 0.000 0.249 302 D C 1.299 177.578 176.300 -0.035 0.000 1.134 302 D CA -0.394 53.543 54.000 -0.105 0.000 0.863 302 D CB 1.377 41.768 40.800 -0.682 0.000 1.143 302 D HN -0.036 nan 8.370 nan 0.000 0.458 303 V N 3.938 123.835 119.914 -0.028 0.000 2.407 303 V HA -0.119 4.002 4.120 0.001 0.000 0.248 303 V C 2.230 178.328 176.094 0.006 0.000 1.055 303 V CA 1.985 64.288 62.300 0.004 0.000 1.049 303 V CB -0.512 31.319 31.823 0.013 0.000 0.662 303 V HN 0.744 nan 8.190 nan 0.000 0.455 304 G N -2.102 106.671 108.800 -0.045 0.000 2.985 304 G HA2 -0.064 3.896 3.960 0.001 0.000 0.209 304 G HA3 -0.064 3.896 3.960 0.001 0.000 0.209 304 G C 0.956 176.033 174.900 0.296 0.000 1.165 304 G CA -0.010 45.098 45.100 0.015 0.000 0.776 304 G HN 0.553 nan 8.290 nan 0.000 0.541 305 W N -0.513 120.852 121.300 0.108 0.000 2.871 305 W HA 0.188 4.848 4.660 0.000 0.000 0.267 305 W C 2.222 178.817 176.519 0.127 0.000 1.180 305 W CA -0.336 57.074 57.345 0.109 0.000 1.463 305 W CB -1.274 28.250 29.460 0.108 0.000 0.966 305 W HN 0.267 nan 8.180 nan 0.000 0.605 306 C N -0.259 119.243 119.300 0.337 0.000 2.562 306 C HA 0.623 5.083 4.460 0.001 0.000 0.266 306 C C 1.877 177.023 174.990 0.260 0.000 1.382 306 C CA 0.792 60.006 59.018 0.327 0.000 1.742 306 C CB -0.780 27.085 27.740 0.209 0.000 1.812 306 C HN 0.517 nan 8.230 nan 0.000 0.559 307 G N -0.855 108.080 108.800 0.226 0.000 2.273 307 G HA2 0.443 4.403 3.960 0.001 0.000 0.162 307 G HA3 0.443 4.403 3.960 0.001 0.000 0.162 307 G C 0.610 175.678 174.900 0.280 0.000 1.006 307 G CA 0.258 45.509 45.100 0.250 0.000 0.704 307 G HN 2.314 nan 8.290 nan 0.000 0.487 308 G N -1.367 107.531 108.800 0.164 0.000 2.479 308 G HA2 0.263 4.223 3.960 0.001 0.000 0.686 308 G HA3 0.263 4.223 3.960 0.001 0.000 0.686 308 G C 0.442 175.378 174.900 0.059 0.000 1.295 308 G CA -0.000 45.172 45.100 0.120 0.000 0.922 308 G HN 1.489 nan 8.290 nan 0.000 0.582 309 L N 0.328 121.590 121.223 0.064 0.000 2.083 309 L HA 0.064 4.405 4.340 0.001 0.000 0.209 309 L C 2.916 179.755 176.870 -0.051 0.000 1.083 309 L CA 3.575 58.398 54.840 -0.027 0.000 0.752 309 L CB -1.047 40.903 42.059 -0.182 0.000 0.899 309 L HN 0.844 nan 8.230 nan 0.000 0.433 310 T N -1.066 113.500 114.554 0.020 0.000 2.684 310 T HA -0.189 4.161 4.350 0.001 0.000 0.267 310 T C 1.713 176.346 174.700 -0.110 0.000 1.036 310 T CA 2.091 64.162 62.100 -0.049 0.000 1.148 310 T CB -0.561 68.137 68.868 -0.283 0.000 0.863 310 T HN 0.453 nan 8.240 nan 0.000 0.436 311 T N 2.051 116.541 114.554 -0.106 0.000 2.857 311 T HA 0.048 4.398 4.350 0.001 0.000 0.266 311 T C 1.900 176.561 174.700 -0.065 0.000 1.048 311 T CA 0.614 62.710 62.100 -0.007 0.000 1.139 311 T CB -0.404 68.525 68.868 0.103 0.000 0.874 311 T HN 0.137 nan 8.240 nan 0.000 0.455 312 L N 1.525 122.717 121.223 -0.051 0.000 2.042 312 L HA -0.033 4.307 4.340 0.001 0.000 0.210 312 L C 2.361 179.192 176.870 -0.065 0.000 1.076 312 L CA 1.489 56.291 54.840 -0.063 0.000 0.749 312 L CB -0.727 41.357 42.059 0.041 0.000 0.893 312 L HN 0.054 nan 8.230 nan 0.000 0.432 313 V N -0.163 119.752 119.914 0.001 0.000 2.407 313 V HA -0.293 3.827 4.120 0.001 0.000 0.248 313 V C 2.501 178.492 176.094 -0.171 0.000 1.055 313 V CA 2.048 64.327 62.300 -0.036 0.000 1.049 313 V CB -0.645 31.201 31.823 0.038 0.000 0.662 313 V HN 0.534 nan 8.190 nan 0.000 0.455 314 E N -0.096 120.035 120.200 -0.115 0.000 2.072 314 E HA -0.178 4.172 4.350 0.001 0.000 0.191 314 E C 2.165 178.665 176.600 -0.168 0.000 0.985 314 E CA 1.457 57.791 56.400 -0.109 0.000 0.801 314 E CB -0.193 29.479 29.700 -0.046 0.000 0.750 314 E HN 0.558 nan 8.360 nan 0.000 0.452 315 I N 1.151 121.584 120.570 -0.230 0.000 2.286 315 I HA -0.259 3.912 4.170 0.001 0.000 0.248 315 I C 2.538 178.465 176.117 -0.317 0.000 1.115 315 I CA 0.826 61.949 61.300 -0.295 0.000 1.392 315 I CB -0.312 37.367 38.000 -0.534 0.000 1.065 315 I HN 0.087 nan 8.210 nan 0.000 0.418 316 A N 0.874 123.426 122.820 -0.447 0.000 1.908 316 A HA -0.212 4.109 4.320 0.001 0.000 0.218 316 A C 2.545 179.874 177.584 -0.425 0.000 1.181 316 A CA 2.064 53.719 52.037 -0.637 0.000 0.627 316 A CB -0.843 17.258 19.000 -1.498 0.000 0.818 316 A HN 0.439 nan 8.150 nan 0.000 0.445 317 A N -0.620 122.007 122.820 -0.322 0.000 1.898 317 A HA 0.035 4.355 4.320 0.001 0.000 0.216 317 A C 2.108 179.601 177.584 -0.151 0.000 1.181 317 A CA 1.645 53.561 52.037 -0.202 0.000 0.620 317 A CB -0.617 18.300 19.000 -0.138 0.000 0.819 317 A HN 0.738 nan 8.150 nan 0.000 0.442 318 L N 0.133 121.272 121.223 -0.140 0.000 1.990 318 L HA -0.145 4.196 4.340 0.001 0.000 0.213 318 L C 2.623 179.433 176.870 -0.101 0.000 1.072 318 L CA 2.509 57.291 54.840 -0.097 0.000 0.755 318 L CB -1.076 40.940 42.059 -0.072 0.000 0.889 318 L HN 0.343 nan 8.230 nan 0.000 0.432 319 A N -0.614 122.127 122.820 -0.132 0.000 1.908 319 A HA -0.285 4.036 4.320 0.001 0.000 0.218 319 A C 2.490 180.004 177.584 -0.117 0.000 1.181 319 A CA 2.102 54.065 52.037 -0.123 0.000 0.627 319 A CB -0.716 18.191 19.000 -0.155 0.000 0.818 319 A HN 0.555 nan 8.150 nan 0.000 0.445 320 K N 0.349 120.665 120.400 -0.141 0.000 2.097 320 K HA -0.154 4.167 4.320 0.001 0.000 0.206 320 K C 2.233 178.784 176.600 -0.082 0.000 1.049 320 K CA 1.703 57.922 56.287 -0.114 0.000 0.933 320 K CB -0.210 32.212 32.500 -0.130 0.000 0.717 320 K HN 0.612 nan 8.250 nan 0.000 0.442 321 S N 0.372 116.025 115.700 -0.080 0.000 2.419 321 S HA -0.129 4.341 4.470 0.001 0.000 0.233 321 S C 1.641 176.211 174.600 -0.050 0.000 1.016 321 S CA 0.816 58.981 58.200 -0.058 0.000 0.974 321 S CB -0.222 62.945 63.200 -0.054 0.000 0.786 321 S HN 0.363 nan 8.310 nan 0.000 0.492 322 R N 0.487 120.953 120.500 -0.055 0.000 2.334 322 R HA 0.311 4.651 4.340 0.001 0.000 0.216 322 R C 1.334 177.607 176.300 -0.045 0.000 0.905 322 R CA 0.357 56.428 56.100 -0.047 0.000 1.064 322 R CB 0.008 30.278 30.300 -0.050 0.000 1.046 322 R HN 0.553 nan 8.270 nan 0.000 0.508 323 G N 1.573 110.344 108.800 -0.049 0.000 2.160 323 G HA2 -0.300 3.660 3.960 0.001 0.000 0.244 323 G HA3 -0.300 3.660 3.960 0.001 0.000 0.244 323 G C -0.152 174.719 174.900 -0.049 0.000 1.022 323 G CA 0.107 45.181 45.100 -0.043 0.000 0.741 323 G HN 0.347 nan 8.290 nan 0.000 0.508 324 Q N -1.163 118.598 119.800 -0.065 0.000 2.378 324 Q HA 0.777 5.117 4.340 0.001 0.000 0.276 324 Q C 0.479 176.420 176.000 -0.099 0.000 1.083 324 Q CA -1.024 54.734 55.803 -0.075 0.000 0.856 324 Q CB 1.652 30.343 28.738 -0.078 0.000 1.383 324 Q HN 0.315 nan 8.270 nan 0.000 0.458 325 L N 0.465 121.619 121.223 -0.115 0.000 2.399 325 L HA 0.630 4.970 4.340 0.001 0.000 0.265 325 L C -0.462 176.305 176.870 -0.172 0.000 1.089 325 L CA -0.923 53.825 54.840 -0.154 0.000 0.802 325 L CB 1.142 43.085 42.059 -0.193 0.000 1.180 325 L HN 0.265 nan 8.230 nan 0.000 0.454 326 V N 2.643 122.447 119.914 -0.183 0.000 2.531 326 V HA 0.521 4.641 4.120 0.001 0.000 0.301 326 V C -0.777 175.227 176.094 -0.150 0.000 1.034 326 V CA -0.302 61.900 62.300 -0.163 0.000 0.865 326 V CB 2.043 33.758 31.823 -0.181 0.000 0.995 326 V HN 0.429 nan 8.190 nan 0.000 0.424 327 V N 8.588 128.418 119.914 -0.140 0.000 2.380 327 V HA 0.375 4.496 4.120 0.001 0.000 0.268 327 V C -2.405 173.697 176.094 0.015 0.000 1.008 327 V CA -1.585 60.649 62.300 -0.110 0.000 0.823 327 V CB 1.324 33.031 31.823 -0.195 0.000 1.053 327 V HN 0.772 nan 8.190 nan 0.000 0.446 328 P HA -0.044 nan 4.420 nan 0.000 0.266 328 P C -0.080 177.290 177.300 0.116 0.000 1.186 328 P CA 0.222 63.362 63.100 0.068 0.000 0.767 328 P CB 0.237 31.966 31.700 0.049 0.000 0.820 329 H N 1.667 120.739 119.070 0.003 0.000 3.046 329 H HA 0.233 4.790 4.556 0.001 0.000 0.303 329 H C 0.906 176.173 175.328 -0.102 0.000 1.002 329 H CA 0.491 56.513 56.048 -0.043 0.000 1.460 329 H CB -0.265 29.410 29.762 -0.145 0.000 1.493 329 H HN 0.497 nan 8.280 nan 0.000 0.559 330 G N 3.725 112.304 108.800 -0.368 0.000 2.192 330 G HA2 0.086 4.046 3.960 0.001 0.000 0.258 330 G HA3 0.086 4.046 3.960 0.001 0.000 0.258 330 G C -0.107 174.638 174.900 -0.258 0.000 1.185 330 G CA 0.072 45.021 45.100 -0.251 0.000 0.976 330 G HN 0.674 nan 8.290 nan 0.000 0.446 331 S N 1.656 117.266 115.700 -0.150 0.000 2.835 331 S HA 0.425 4.896 4.470 0.001 0.000 0.248 331 S C 0.768 175.194 174.600 -0.290 0.000 1.070 331 S CA 0.330 58.526 58.200 -0.007 0.000 1.090 331 S CB 0.138 63.420 63.200 0.137 0.000 0.978 331 S HN 1.217 nan 8.310 nan 0.000 0.510 332 S N 1.422 116.778 115.700 -0.574 0.000 3.736 332 S HA -0.279 4.192 4.470 0.001 0.000 0.627 332 S C 1.615 175.599 174.600 -1.025 0.000 2.426 332 S CA 1.812 59.594 58.200 -0.697 0.000 4.022 332 S CB -1.386 61.371 63.200 -0.738 0.000 0.237 332 S HN 1.188 nan 8.310 nan 0.000 0.967 333 V N 0.228 119.783 119.914 -0.598 0.000 2.469 333 V HA -0.104 4.016 4.120 0.001 0.000 0.251 333 V C 2.002 177.949 176.094 -0.244 0.000 1.064 333 V CA 2.697 64.841 62.300 -0.260 0.000 1.066 333 V CB -1.750 30.039 31.823 -0.056 0.000 0.667 333 V HN 0.755 nan 8.190 nan 0.000 0.461 334 Y N 1.419 121.578 120.300 -0.235 0.000 2.207 334 Y HA -0.136 4.415 4.550 0.001 0.000 0.287 334 Y C 3.189 179.000 175.900 -0.148 0.000 1.156 334 Y CA 1.615 59.459 58.100 -0.426 0.000 1.182 334 Y CB -1.269 36.926 38.460 -0.442 0.000 0.979 334 Y HN 0.369 nan 8.280 nan 0.000 0.521 335 S N -1.230 114.427 115.700 -0.073 0.000 2.362 335 S HA -0.144 4.326 4.470 0.001 0.000 0.221 335 S C 1.905 176.484 174.600 -0.035 0.000 1.032 335 S CA 0.835 58.994 58.200 -0.069 0.000 0.973 335 S CB -0.320 62.822 63.200 -0.096 0.000 0.849 335 S HN 0.475 nan 8.310 nan 0.000 0.465 336 H N 1.017 120.104 119.070 0.029 0.000 2.353 336 H HA -0.057 4.500 4.556 0.001 0.000 0.298 336 H C 2.051 177.318 175.328 -0.103 0.000 1.103 336 H CA 1.855 57.879 56.048 -0.040 0.000 1.293 336 H CB -1.009 28.748 29.762 -0.009 0.000 1.372 336 H HN 0.588 nan 8.280 nan 0.000 0.501 337 H N -0.191 118.954 119.070 0.125 0.000 2.495 337 H HA 0.101 4.657 4.556 0.001 0.000 0.287 337 H C 2.078 177.361 175.328 -0.076 0.000 1.033 337 H CA 0.734 56.837 56.048 0.092 0.000 1.307 337 H CB 0.304 30.191 29.762 0.208 0.000 1.401 337 H HN 0.371 nan 8.280 nan 0.000 0.555 338 A N 0.869 123.635 122.820 -0.089 0.000 1.844 338 A HA -0.085 4.236 4.320 0.001 0.000 0.212 338 A C 2.635 179.570 177.584 -1.082 0.000 1.221 338 A CA 1.409 53.118 52.037 -0.547 0.000 0.607 338 A CB -0.926 17.820 19.000 -0.423 0.000 0.878 338 A HN 0.251 nan 8.150 nan 0.000 0.451 339 V N -1.549 117.917 119.914 -0.747 0.000 2.594 339 V HA -0.155 3.965 4.120 0.001 0.000 0.253 339 V C 2.193 178.034 176.094 -0.420 0.000 1.069 339 V CA 1.897 63.817 62.300 -0.633 0.000 1.082 339 V CB -0.872 30.798 31.823 -0.254 0.000 0.680 339 V HN 0.446 nan 8.190 nan 0.000 0.469 340 I N 2.016 122.374 120.570 -0.354 0.000 2.567 340 I HA -0.173 3.997 4.170 0.001 0.000 0.257 340 I C 2.385 178.377 176.117 -0.208 0.000 1.184 340 I CA 1.835 62.963 61.300 -0.287 0.000 1.451 340 I CB 0.002 37.765 38.000 -0.394 0.000 1.089 340 I HN 0.649 nan 8.210 nan 0.000 0.441 341 T N -2.370 112.039 114.554 -0.242 0.000 3.060 341 T HA 0.116 4.466 4.350 0.001 0.000 0.249 341 T C 0.348 175.120 174.700 0.120 0.000 1.079 341 T CA -0.265 61.797 62.100 -0.064 0.000 1.013 341 T CB -0.251 68.603 68.868 -0.023 0.000 0.975 341 T HN -0.051 nan 8.240 nan 0.000 0.518 342 F N 3.649 123.567 119.950 -0.053 0.000 2.404 342 F HA 0.394 4.921 4.527 0.000 0.000 0.358 342 F C 1.967 177.726 175.800 -0.068 0.000 1.120 342 F CA -1.739 56.222 58.000 -0.066 0.000 1.144 342 F CB 0.924 39.872 39.000 -0.087 0.000 1.133 342 F HN 0.159 nan 8.300 nan 0.000 0.495 343 T N -1.477 113.158 114.554 0.134 0.000 2.803 343 T HA -0.232 4.118 4.350 0.001 0.000 0.269 343 T C 1.082 175.797 174.700 0.024 0.000 1.052 343 T CA 1.533 63.664 62.100 0.051 0.000 1.136 343 T CB -0.325 68.557 68.868 0.024 0.000 0.864 343 T HN 0.514 nan 8.240 nan 0.000 0.467 344 N N 0.727 119.432 118.700 0.010 0.000 2.295 344 N HA 0.066 4.806 4.740 0.001 0.000 0.221 344 N C -0.593 174.876 175.510 -0.070 0.000 1.129 344 N CA -0.261 52.760 53.050 -0.049 0.000 0.836 344 N CB 0.074 38.502 38.487 -0.098 0.000 1.040 344 N HN 0.275 nan 8.380 nan 0.000 0.494 345 T N 2.316 116.859 114.554 -0.017 0.000 3.327 345 T HA 0.265 4.615 4.350 0.001 0.000 0.373 345 T C -2.031 172.577 174.700 -0.153 0.000 1.589 345 T CA -0.965 61.070 62.100 -0.107 0.000 1.497 345 T CB 1.882 70.773 68.868 0.039 0.000 1.032 345 T HN 0.105 nan 8.240 nan 0.000 0.640 346 P HA 0.101 nan 4.420 nan 0.000 0.237 346 P C -0.104 177.270 177.300 0.123 0.000 1.178 346 P CA 0.367 63.464 63.100 -0.004 0.000 0.766 346 P CB -0.153 31.616 31.700 0.116 0.000 0.876 347 F N -3.420 116.587 119.950 0.096 0.000 2.741 347 F HA 0.769 5.296 4.527 0.001 0.000 0.313 347 F C -0.789 175.033 175.800 0.036 0.000 1.153 347 F CA -1.491 56.560 58.000 0.085 0.000 0.931 347 F CB 0.582 39.776 39.000 0.324 0.000 1.335 347 F HN -0.341 nan 8.300 nan 0.000 0.460 348 S N -0.721 115.066 115.700 0.145 0.000 2.697 348 S HA 0.526 4.997 4.470 0.001 0.000 0.289 348 S C -1.857 172.750 174.600 0.011 0.000 1.149 348 S CA -0.637 57.534 58.200 -0.049 0.000 0.850 348 S CB 1.812 64.746 63.200 -0.445 0.000 1.151 348 S HN 0.920 nan 8.310 nan 0.000 0.491 349 E N 0.913 121.099 120.200 -0.023 0.000 2.171 349 E HA 0.447 4.797 4.350 0.001 0.000 0.271 349 E C -1.814 174.872 176.600 0.142 0.000 0.916 349 E CA -0.545 55.651 56.400 -0.339 0.000 0.774 349 E CB 0.937 30.471 29.700 -0.278 0.000 1.128 349 E HN 0.455 nan 8.360 nan 0.000 0.403 350 F N 5.945 125.851 119.950 -0.073 0.000 2.402 350 F HA 0.334 4.861 4.527 0.000 0.000 0.355 350 F C -1.369 174.316 175.800 -0.191 0.000 1.123 350 F CA -1.103 56.857 58.000 -0.066 0.000 1.021 350 F CB 0.980 39.951 39.000 -0.047 0.000 1.160 350 F HN 0.411 nan 8.300 nan 0.000 0.451 351 L N 7.547 128.369 121.223 -0.668 0.000 2.260 351 L HA 0.395 4.735 4.340 0.001 0.000 0.289 351 L C -0.499 176.107 176.870 -0.439 0.000 1.057 351 L CA -0.512 54.073 54.840 -0.425 0.000 0.811 351 L CB 0.627 42.420 42.059 -0.443 0.000 1.184 351 L HN 0.510 nan 8.230 nan 0.000 0.429 352 M N 4.790 124.347 119.600 -0.071 0.000 2.513 352 M HA 0.030 4.510 4.480 0.001 0.000 0.341 352 M C 1.270 177.832 176.300 0.437 0.000 1.689 352 M CA 0.428 55.819 55.300 0.151 0.000 1.202 352 M CB -0.044 32.609 32.600 0.088 0.000 1.996 352 M HN 0.787 nan 8.290 nan 0.000 0.458 353 T N -1.291 113.414 114.554 0.251 0.000 3.100 353 T HA 0.025 4.375 4.350 0.001 0.000 0.253 353 T C 0.982 175.931 174.700 0.415 0.000 1.118 353 T CA -0.061 62.250 62.100 0.352 0.000 1.058 353 T CB 0.055 69.054 68.868 0.219 0.000 0.953 353 T HN 0.565 nan 8.240 nan 0.000 0.515 354 S N 2.768 118.655 115.700 0.312 0.000 2.498 354 S HA 0.203 4.674 4.470 0.001 0.000 0.281 354 S C -1.473 173.144 174.600 0.029 0.000 1.265 354 S CA -1.368 56.926 58.200 0.158 0.000 1.071 354 S CB 0.855 64.141 63.200 0.143 0.000 0.894 354 S HN 0.034 nan 8.310 nan 0.000 0.491 355 P HA -0.148 nan 4.420 nan 0.000 0.217 355 P C 0.610 177.893 177.300 -0.027 0.000 1.151 355 P CA 1.398 64.134 63.100 -0.607 0.000 0.849 355 P CB 0.043 31.555 31.700 -0.312 0.000 0.787 356 D N -3.139 117.280 120.400 0.032 0.000 2.479 356 D HA 0.035 4.675 4.640 0.001 0.000 0.218 356 D C -0.231 176.077 176.300 0.012 0.000 1.177 356 D CA -0.454 53.584 54.000 0.064 0.000 0.830 356 D CB -0.997 39.822 40.800 0.031 0.000 1.014 356 D HN 0.065 nan 8.370 nan 0.000 0.503 357 C N 1.064 120.370 119.300 0.011 0.000 4.454 357 C HA -0.132 4.329 4.460 0.001 0.000 0.298 357 C C 1.767 176.741 174.990 -0.028 0.000 1.384 357 C CA 0.843 59.816 59.018 -0.075 0.000 2.002 357 C CB -3.347 24.208 27.740 -0.308 0.000 1.249 357 C HN 0.610 nan 8.230 nan 0.000 0.783 358 S N -1.839 113.870 115.700 0.015 0.000 2.520 358 S HA 0.313 4.783 4.470 0.001 0.000 0.219 358 S C 0.409 175.032 174.600 0.038 0.000 1.028 358 S CA 0.757 58.967 58.200 0.016 0.000 0.921 358 S CB 0.497 63.703 63.200 0.010 0.000 0.844 358 S HN 1.132 nan 8.310 nan 0.000 0.495 359 T N -0.641 113.950 114.554 0.062 0.000 2.901 359 T HA 0.653 5.003 4.350 0.001 0.000 0.293 359 T C -0.260 174.513 174.700 0.122 0.000 1.084 359 T CA -0.964 61.179 62.100 0.072 0.000 1.008 359 T CB 1.214 70.119 68.868 0.061 0.000 1.170 359 T HN 0.121 nan 8.240 nan 0.000 0.509 360 L N 1.356 122.635 121.223 0.093 0.000 2.998 360 L HA 0.323 4.663 4.340 0.001 0.000 0.234 360 L C 1.347 178.324 176.870 0.179 0.000 1.350 360 L CA -0.606 54.301 54.840 0.112 0.000 1.202 360 L CB -0.453 41.576 42.059 -0.049 0.000 1.583 360 L HN 0.610 nan 8.230 nan 0.000 0.456 361 R N 2.014 122.641 120.500 0.212 0.000 2.537 361 R HA 0.070 4.410 4.340 0.001 0.000 0.281 361 R C -2.210 174.261 176.300 0.285 0.000 0.988 361 R CA -1.129 55.091 56.100 0.201 0.000 1.077 361 R CB 0.446 30.853 30.300 0.178 0.000 0.932 361 R HN 0.006 nan 8.270 nan 0.000 0.409 362 P HA -0.047 nan 4.420 nan 0.000 0.267 362 P C -0.238 177.155 177.300 0.154 0.000 1.200 362 P CA -0.093 63.145 63.100 0.230 0.000 0.772 362 P CB 0.738 32.535 31.700 0.162 0.000 0.855 363 Q N 2.167 121.996 119.800 0.047 0.000 2.096 363 Q HA -0.182 4.159 4.340 0.001 0.000 0.208 363 Q C 0.609 176.596 176.000 -0.020 0.000 0.993 363 Q CA 2.179 57.855 55.803 -0.211 0.000 0.862 363 Q CB -0.435 28.010 28.738 -0.488 0.000 0.915 363 Q HN 0.419 nan 8.270 nan 0.000 0.416 364 F N 0.241 120.243 119.950 0.087 0.000 2.684 364 F HA 0.259 4.786 4.527 0.001 0.000 0.298 364 F C -0.284 175.563 175.800 0.079 0.000 1.120 364 F CA -1.316 56.722 58.000 0.063 0.000 1.332 364 F CB -0.468 38.574 39.000 0.070 0.000 0.986 364 F HN 0.009 nan 8.300 nan 0.000 0.524 365 D N 2.999 123.544 120.400 0.243 0.000 2.583 365 D HA -0.054 4.586 4.640 0.001 0.000 0.232 365 D C -1.777 174.616 176.300 0.155 0.000 1.128 365 D CA -0.612 53.494 54.000 0.177 0.000 0.859 365 D CB 0.996 41.888 40.800 0.153 0.000 1.169 365 D HN 0.040 nan 8.370 nan 0.000 0.481 366 P HA 0.132 nan 4.420 nan 0.000 0.269 366 P C 0.868 178.223 177.300 0.092 0.000 1.478 366 P CA -0.203 62.956 63.100 0.097 0.000 1.045 366 P CB 0.168 31.906 31.700 0.063 0.000 1.512 367 I N -0.532 120.113 120.570 0.126 0.000 2.876 367 I HA 0.051 4.221 4.170 0.001 0.000 0.264 367 I C 0.145 176.355 176.117 0.155 0.000 1.204 367 I CA 0.668 62.032 61.300 0.107 0.000 1.485 367 I CB 0.056 38.117 38.000 0.102 0.000 1.103 367 I HN -0.200 nan 8.210 nan 0.000 0.446 368 L N 1.738 123.093 121.223 0.220 0.000 2.272 368 L HA 0.362 4.702 4.340 0.001 0.000 0.289 368 L C -0.475 176.501 176.870 0.177 0.000 1.032 368 L CA -0.387 54.611 54.840 0.264 0.000 0.810 368 L CB 0.980 43.232 42.059 0.321 0.000 1.205 368 L HN -0.042 nan 8.230 nan 0.000 0.422 369 L N 4.476 125.789 121.223 0.149 0.000 2.367 369 L HA 0.242 4.583 4.340 0.001 0.000 0.275 369 L C 0.122 177.066 176.870 0.123 0.000 1.129 369 L CA -0.353 54.549 54.840 0.104 0.000 0.839 369 L CB 0.286 42.383 42.059 0.063 0.000 1.133 369 L HN 0.663 nan 8.230 nan 0.000 0.453 370 D N 1.111 121.569 120.400 0.096 0.000 2.835 370 D HA -0.188 4.452 4.640 0.001 0.000 0.230 370 D C 0.223 176.585 176.300 0.102 0.000 1.130 370 D CA 0.754 54.808 54.000 0.090 0.000 0.738 370 D CB -0.775 40.080 40.800 0.091 0.000 1.090 370 D HN 0.703 nan 8.370 nan 0.000 0.433 371 E N 1.427 121.693 120.200 0.109 0.000 2.180 371 E HA 0.227 4.578 4.350 0.001 0.000 0.283 371 E C -2.010 174.642 176.600 0.086 0.000 1.061 371 E CA -1.475 54.994 56.400 0.115 0.000 0.861 371 E CB 0.878 30.659 29.700 0.135 0.000 1.056 371 E HN -0.044 nan 8.360 nan 0.000 0.407 372 P HA -0.027 nan 4.420 nan 0.000 0.269 372 P C -0.672 176.631 177.300 0.004 0.000 1.215 372 P CA -0.136 62.979 63.100 0.024 0.000 0.780 372 P CB 0.770 32.480 31.700 0.016 0.000 0.898 373 V N -1.717 118.135 119.914 -0.103 0.000 2.962 373 V HA 0.602 4.722 4.120 0.001 0.000 0.313 373 V C -2.879 172.960 176.094 -0.426 0.000 1.099 373 V CA -3.139 59.024 62.300 -0.229 0.000 0.971 373 V CB 1.355 33.078 31.823 -0.167 0.000 1.028 373 V HN 0.232 nan 8.190 nan 0.000 0.430 374 P HA 0.208 nan 4.420 nan 0.000 0.265 374 P C -0.157 176.831 177.300 -0.520 0.000 1.222 374 P CA 0.116 62.767 63.100 -0.748 0.000 0.767 374 P CB 0.498 31.547 31.700 -1.085 0.000 0.801 375 V N 0.963 120.662 119.914 -0.358 0.000 2.299 375 V HA 0.366 4.487 4.120 0.001 0.000 0.255 375 V C 0.659 176.589 176.094 -0.273 0.000 1.100 375 V CA -0.632 61.507 62.300 -0.268 0.000 0.938 375 V CB -0.366 31.351 31.823 -0.176 0.000 1.139 375 V HN 0.685 nan 8.190 nan 0.000 0.490 376 N N 3.872 122.372 118.700 -0.334 0.000 2.862 376 N HA -0.124 4.617 4.740 0.001 0.000 0.246 376 N C 1.019 176.282 175.510 -0.411 0.000 1.101 376 N CA 1.498 54.357 53.050 -0.319 0.000 0.679 376 N CB -1.248 37.118 38.487 -0.201 0.000 0.986 376 N HN 2.124 nan 8.380 nan 0.000 0.557 377 G N -0.506 107.852 108.800 -0.736 0.000 2.233 377 G HA2 -0.338 3.622 3.960 0.001 0.000 0.270 377 G HA3 -0.338 3.622 3.960 0.001 0.000 0.270 377 G C -0.084 174.657 174.900 -0.266 0.000 1.011 377 G CA 1.059 45.637 45.100 -0.870 0.000 0.762 377 G HN 0.612 nan 8.290 nan 0.000 0.511 378 R N -0.940 119.434 120.500 -0.210 0.000 2.795 378 R HA 0.755 5.096 4.340 0.001 0.000 0.275 378 R C -0.473 175.804 176.300 -0.039 0.000 0.981 378 R CA -0.943 55.156 56.100 -0.002 0.000 0.917 378 R CB 1.629 31.909 30.300 -0.034 0.000 1.202 378 R HN 0.205 nan 8.270 nan 0.000 0.469 379 I N 1.743 122.358 120.570 0.076 0.000 2.500 379 I HA 0.206 4.377 4.170 0.001 0.000 0.286 379 I C -0.046 176.041 176.117 -0.049 0.000 1.063 379 I CA -0.674 60.606 61.300 -0.033 0.000 1.062 379 I CB 2.019 39.958 38.000 -0.102 0.000 1.223 379 I HN 0.377 nan 8.210 nan 0.000 0.435 380 H N 6.715 125.710 119.070 -0.124 0.000 2.562 380 H HA 0.140 4.696 4.556 0.001 0.000 0.352 380 H C 0.761 175.985 175.328 -0.172 0.000 1.125 380 H CA 0.145 56.116 56.048 -0.128 0.000 1.379 380 H CB 1.803 31.506 29.762 -0.097 0.000 1.464 380 H HN 0.702 nan 8.280 nan 0.000 0.563 381 K N 1.489 121.446 120.400 -0.738 0.000 2.209 381 K HA -0.145 4.176 4.320 0.001 0.000 0.204 381 K C 1.688 178.144 176.600 -0.239 0.000 1.048 381 K CA 1.614 57.554 56.287 -0.578 0.000 0.940 381 K CB -0.035 32.072 32.500 -0.656 0.000 0.729 381 K HN 0.472 nan 8.250 nan 0.000 0.451 382 S N 1.115 116.844 115.700 0.048 0.000 2.400 382 S HA -0.120 4.350 4.470 0.001 0.000 0.232 382 S C 2.071 176.725 174.600 0.090 0.000 1.025 382 S CA 1.213 59.513 58.200 0.167 0.000 0.993 382 S CB -0.778 62.581 63.200 0.265 0.000 0.808 382 S HN 0.175 nan 8.310 nan 0.000 0.478 383 V N 2.411 122.356 119.914 0.053 0.000 2.343 383 V HA -0.099 4.022 4.120 0.001 0.000 0.247 383 V C 2.364 178.473 176.094 0.025 0.000 1.051 383 V CA 1.633 63.945 62.300 0.021 0.000 1.036 383 V CB -0.979 30.833 31.823 -0.018 0.000 0.654 383 V HN 0.509 nan 8.190 nan 0.000 0.451 384 L N -0.280 120.912 121.223 -0.051 0.000 2.622 384 L HA 0.006 4.346 4.340 0.001 0.000 0.233 384 L C 0.699 177.691 176.870 0.204 0.000 1.156 384 L CA 0.508 55.317 54.840 -0.052 0.000 0.866 384 L CB -0.505 41.264 42.059 -0.483 0.000 0.980 384 L HN 0.250 nan 8.230 nan 0.000 0.448 385 D N 1.848 122.362 120.400 0.191 0.000 2.934 385 D HA 0.134 4.774 4.640 0.001 0.000 0.237 385 D C -0.042 176.348 176.300 0.151 0.000 1.158 385 D CA 0.421 54.553 54.000 0.221 0.000 0.971 385 D CB 0.037 40.935 40.800 0.165 0.000 1.123 385 D HN 0.205 nan 8.370 nan 0.000 0.467 386 K N 0.925 121.433 120.400 0.180 0.000 2.477 386 K HA 0.425 4.745 4.320 0.001 0.000 0.255 386 K C -2.641 174.020 176.600 0.102 0.000 0.952 386 K CA -1.982 54.380 56.287 0.126 0.000 0.826 386 K CB 2.438 35.021 32.500 0.138 0.000 1.331 386 K HN -0.072 nan 8.250 nan 0.000 0.437 387 P HA -0.094 nan 4.420 nan 0.000 0.267 387 P C 0.659 177.938 177.300 -0.036 0.000 1.200 387 P CA 0.822 63.916 63.100 -0.009 0.000 0.772 387 P CB 0.452 32.150 31.700 -0.002 0.000 0.855 388 G N 2.317 111.038 108.800 -0.131 0.000 2.611 388 G HA2 -0.333 3.628 3.960 0.001 0.000 0.301 388 G HA3 -0.333 3.628 3.960 0.001 0.000 0.301 388 G C 0.295 174.871 174.900 -0.540 0.000 1.233 388 G CA 0.326 45.277 45.100 -0.248 0.000 0.993 388 G HN 0.419 nan 8.290 nan 0.000 0.553 389 F N 2.822 122.659 119.950 -0.188 0.000 2.732 389 F HA 0.430 4.957 4.527 0.001 0.000 0.303 389 F C 2.197 177.961 175.800 -0.061 0.000 1.110 389 F CA 1.190 58.976 58.000 -0.356 0.000 1.355 389 F CB 0.402 39.283 39.000 -0.199 0.000 1.081 389 F HN 1.543 nan 8.300 nan 0.000 0.565 390 G N 0.599 109.480 108.800 0.135 0.000 2.184 390 G HA2 -0.254 3.707 3.960 0.001 0.000 0.264 390 G HA3 -0.254 3.707 3.960 0.001 0.000 0.264 390 G C 0.243 175.265 174.900 0.203 0.000 0.975 390 G CA 0.338 45.555 45.100 0.195 0.000 0.642 390 G HN 0.493 nan 8.290 nan 0.000 0.536 391 V N -4.021 116.031 119.914 0.231 0.000 3.177 391 V HA 0.987 5.108 4.120 0.001 0.000 0.319 391 V C -0.169 176.176 176.094 0.418 0.000 1.125 391 V CA -1.295 61.172 62.300 0.278 0.000 1.029 391 V CB 2.078 34.066 31.823 0.275 0.000 1.119 391 V HN 0.183 nan 8.190 nan 0.000 0.452 392 E N 0.741 121.170 120.200 0.380 0.000 2.277 392 E HA 0.505 4.855 4.350 0.001 0.000 0.266 392 E C -1.475 175.187 176.600 0.103 0.000 0.901 392 E CA -0.862 55.702 56.400 0.274 0.000 0.782 392 E CB 2.744 32.508 29.700 0.107 0.000 1.228 392 E HN 0.706 nan 8.360 nan 0.000 0.424 393 L N 2.587 123.541 121.223 -0.448 0.000 2.319 393 L HA 0.211 4.552 4.340 0.001 0.000 0.280 393 L C 0.040 176.731 176.870 -0.299 0.000 1.099 393 L CA -0.242 54.194 54.840 -0.673 0.000 0.828 393 L CB 0.258 41.621 42.059 -1.159 0.000 1.150 393 L HN 0.302 nan 8.230 nan 0.000 0.442 394 N N 4.259 122.854 118.700 -0.176 0.000 2.498 394 N HA 0.049 4.789 4.740 0.001 0.000 0.277 394 N C 0.609 175.994 175.510 -0.208 0.000 1.208 394 N CA 0.339 53.304 53.050 -0.141 0.000 1.029 394 N CB 0.050 38.496 38.487 -0.067 0.000 1.403 394 N HN 0.590 nan 8.380 nan 0.000 0.500 395 R N 1.087 121.441 120.500 -0.242 0.000 2.339 395 R HA -0.011 4.329 4.340 0.001 0.000 0.199 395 R C 0.088 176.233 176.300 -0.258 0.000 1.018 395 R CA 0.310 56.235 56.100 -0.291 0.000 1.036 395 R CB 0.364 30.488 30.300 -0.294 0.000 0.899 395 R HN 0.416 nan 8.270 nan 0.000 0.473 396 D N 0.210 120.480 120.400 -0.217 0.000 2.249 396 D HA -0.030 4.611 4.640 0.001 0.000 0.205 396 D C 0.574 176.665 176.300 -0.348 0.000 0.962 396 D CA 0.381 54.238 54.000 -0.240 0.000 0.860 396 D CB -0.070 40.632 40.800 -0.165 0.000 0.955 396 D HN 0.101 nan 8.370 nan 0.000 0.505 397 C N 1.748 120.886 119.300 -0.269 0.000 2.674 397 C HA -0.070 4.390 4.460 0.001 0.000 0.405 397 C C 0.987 175.769 174.990 -0.346 0.000 1.285 397 C CA -0.224 58.640 59.018 -0.256 0.000 1.845 397 C CB -0.362 27.293 27.740 -0.142 0.000 2.689 397 C HN 0.367 nan 8.230 nan 0.000 0.643 398 H N 2.662 121.667 119.070 -0.109 0.000 2.923 398 H HA 0.172 4.728 4.556 0.001 0.000 0.251 398 H C -0.236 174.982 175.328 -0.184 0.000 1.741 398 H CA -0.439 55.529 56.048 -0.133 0.000 1.387 398 H CB -0.100 29.601 29.762 -0.101 0.000 1.740 398 H HN 0.346 nan 8.280 nan 0.000 0.544 399 L N 2.662 123.777 121.223 -0.180 0.000 2.534 399 L HA -0.016 4.324 4.340 0.001 0.000 0.271 399 L C 0.855 177.629 176.870 -0.160 0.000 1.178 399 L CA 0.735 55.431 54.840 -0.240 0.000 0.907 399 L CB 0.033 41.759 42.059 -0.554 0.000 1.164 399 L HN 0.229 nan 8.230 nan 0.000 0.482 400 K N 3.229 123.494 120.400 -0.225 0.000 2.182 400 K HA 0.466 4.787 4.320 0.001 0.000 0.262 400 K C -0.171 176.509 176.600 0.134 0.000 0.957 400 K CA -0.982 55.175 56.287 -0.217 0.000 0.842 400 K CB 1.752 33.809 32.500 -0.738 0.000 1.099 400 K HN 0.232 nan 8.250 nan 0.000 0.438 401 R N 3.897 124.530 120.500 0.222 0.000 2.575 401 R HA 0.167 4.507 4.340 0.001 0.000 0.281 401 R C -1.667 174.666 176.300 0.056 0.000 1.272 401 R CA -1.526 54.663 56.100 0.149 0.000 1.417 401 R CB 0.315 30.697 30.300 0.136 0.000 1.121 401 R HN 0.395 nan 8.270 nan 0.000 0.583 402 P HA -0.122 nan 4.420 nan 0.000 0.220 402 P C -0.699 176.293 177.300 -0.513 0.000 1.148 402 P CA 1.227 64.197 63.100 -0.218 0.000 0.803 402 P CB 0.221 31.754 31.700 -0.279 0.000 0.782 403 Y N -0.756 119.587 120.300 0.072 0.000 2.545 403 Y HA 0.443 4.993 4.550 0.001 0.000 0.348 403 Y C 0.788 176.676 175.900 -0.019 0.000 1.002 403 Y CA -0.739 57.374 58.100 0.021 0.000 1.039 403 Y CB 1.928 40.386 38.460 -0.002 0.000 1.271 403 Y HN -0.135 nan 8.280 nan 0.000 0.467 404 S N 0.655 116.439 115.700 0.141 0.000 2.806 404 S HA 0.777 5.248 4.470 0.001 0.000 0.306 404 S C -1.260 173.400 174.600 0.100 0.000 1.167 404 S CA -0.792 57.437 58.200 0.049 0.000 0.847 404 S CB 2.652 65.817 63.200 -0.058 0.000 1.216 404 S HN 0.897 nan 8.310 nan 0.000 0.532 405 H N 0.000 119.040 119.070 -0.050 0.000 2.539 405 H HA 0.000 4.556 4.556 0.001 0.000 0.296 405 H CA 0.000 56.016 56.048 -0.053 0.000 1.023 405 H CB 0.000 29.717 29.762 -0.074 0.000 1.292 405 H HN 0.000 nan 8.280 nan 0.000 0.496