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 1y6r_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIGIIGAME EEVTLLRDKI ENRQTISLGG CEIYTGQLNG TEVALLKSGI DATA SEQUENCE GKVAAALGAT LLLEHCKPDV IINTGSAGGL APTLKVGDIV VSDEARYHDA DATA SEQUENCE DVTAFGYEYG QLPGCPAGFK ADDKLIAAAE ACIAELNLNA VRGLIVSGDA DATA SEQUENCE FINGSVGLAK IRHNFPQAIA VEMEATAIAH VCHNFNVPFV VVRAISDVAD DATA SEQUENCE QQSHLSFDEF LAVAAKQSSL MVESLVQKLA HG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 K N 5.729 126.125 120.400 -0.007 0.000 2.265 2 K HA 0.657 4.977 4.320 -0.000 0.000 0.267 2 K C -1.544 175.057 176.600 0.002 0.000 0.994 2 K CA -0.544 55.743 56.287 -0.000 0.000 0.860 2 K CB 1.209 33.711 32.500 0.004 0.000 1.099 2 K HN 0.788 nan 8.250 nan 0.000 0.448 3 I N 3.601 124.174 120.570 0.005 0.000 2.330 3 I HA 0.237 4.407 4.170 -0.000 0.000 0.289 3 I C 0.646 176.774 176.117 0.018 0.000 1.001 3 I CA -0.719 60.587 61.300 0.011 0.000 1.193 3 I CB 1.715 39.720 38.000 0.009 0.000 1.345 3 I HN 0.706 nan 8.210 nan 0.000 0.461 4 G N 7.253 116.065 108.800 0.020 0.000 2.415 4 G HA2 0.666 4.625 3.960 -0.000 0.000 0.269 4 G HA3 0.666 4.625 3.960 -0.000 0.000 0.269 4 G C -0.620 174.298 174.900 0.031 0.000 1.209 4 G CA -0.304 44.808 45.100 0.020 0.000 0.835 4 G HN 0.526 nan 8.290 nan 0.000 0.534 5 I N 1.571 122.161 120.570 0.034 0.000 2.499 5 I HA 0.371 4.541 4.170 -0.000 0.000 0.288 5 I C -0.605 175.538 176.117 0.042 0.000 1.048 5 I CA -0.555 60.771 61.300 0.043 0.000 1.062 5 I CB 2.328 40.357 38.000 0.048 0.000 1.238 5 I HN 0.225 nan 8.210 nan 0.000 0.426 6 I N 4.864 125.458 120.570 0.041 0.000 2.436 6 I HA 0.631 4.801 4.170 -0.000 0.000 0.289 6 I C 0.172 176.316 176.117 0.045 0.000 1.010 6 I CA -0.428 60.892 61.300 0.034 0.000 1.098 6 I CB 2.045 40.053 38.000 0.014 0.000 1.266 6 I HN 0.635 nan 8.210 nan 0.000 0.434 7 G N 2.920 111.752 108.800 0.052 0.000 2.542 7 G HA2 0.602 4.562 3.960 -0.000 0.000 0.311 7 G HA3 0.602 4.562 3.960 -0.000 0.000 0.311 7 G C 0.208 175.144 174.900 0.059 0.000 1.298 7 G CA -0.215 44.922 45.100 0.060 0.000 0.973 7 G HN 0.713 nan 8.290 nan 0.000 0.487 8 A N 1.994 124.853 122.820 0.065 0.000 1.878 8 A HA 0.367 4.687 4.320 -0.000 0.000 0.213 8 A C 1.304 178.930 177.584 0.070 0.000 1.192 8 A CA 0.705 52.779 52.037 0.062 0.000 0.619 8 A CB -0.227 18.814 19.000 0.070 0.000 0.837 8 A HN 0.595 nan 8.150 nan 0.000 0.446 9 M N -0.822 118.831 119.600 0.088 0.000 2.409 9 M HA 0.247 4.726 4.480 -0.000 0.000 0.329 9 M C 0.861 177.204 176.300 0.071 0.000 1.180 9 M CA -0.258 55.095 55.300 0.087 0.000 1.053 9 M CB 1.495 34.168 32.600 0.120 0.000 1.586 9 M HN 0.451 nan 8.290 nan 0.000 0.461 10 E N 1.142 121.379 120.200 0.061 0.000 2.058 10 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 10 E C 1.498 178.117 176.600 0.031 0.000 0.997 10 E CA 1.840 58.270 56.400 0.050 0.000 0.801 10 E CB 0.204 29.928 29.700 0.041 0.000 0.746 10 E HN 0.706 nan 8.360 nan 0.000 0.450 11 E N 0.897 121.114 120.200 0.028 0.000 2.219 11 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 11 E C 1.302 177.911 176.600 0.015 0.000 0.998 11 E CA 1.607 58.014 56.400 0.011 0.000 0.818 11 E CB -0.013 29.688 29.700 0.002 0.000 0.741 11 E HN 0.387 nan 8.360 nan 0.000 0.477 12 E N -1.000 119.223 120.200 0.038 0.000 2.442 12 E HA -0.013 4.337 4.350 -0.000 0.000 0.195 12 E C 1.546 178.167 176.600 0.034 0.000 1.030 12 E CA 0.818 57.243 56.400 0.043 0.000 0.869 12 E CB 0.574 30.316 29.700 0.070 0.000 0.857 12 E HN 0.349 nan 8.360 nan 0.000 0.505 13 V N -3.490 116.441 119.914 0.028 0.000 3.604 13 V HA 0.129 4.249 4.120 -0.000 0.000 0.277 13 V C 1.935 178.007 176.094 -0.038 0.000 1.399 13 V CA 0.531 62.842 62.300 0.017 0.000 1.034 13 V CB 0.486 32.347 31.823 0.063 0.000 0.824 13 V HN 0.035 nan 8.190 nan 0.000 0.439 14 T N 1.461 115.990 114.554 -0.042 0.000 2.684 14 T HA -0.120 4.229 4.350 -0.000 0.000 0.267 14 T C 1.772 176.423 174.700 -0.081 0.000 1.036 14 T CA 2.623 64.675 62.100 -0.080 0.000 1.148 14 T CB -0.475 68.361 68.868 -0.053 0.000 0.863 14 T HN 0.568 nan 8.240 nan 0.000 0.436 15 L N 0.367 121.561 121.223 -0.048 0.000 2.046 15 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 15 L C 2.673 179.515 176.870 -0.046 0.000 1.077 15 L CA 1.174 55.990 54.840 -0.041 0.000 0.747 15 L CB -0.625 41.421 42.059 -0.022 0.000 0.896 15 L HN 0.280 nan 8.230 nan 0.000 0.432 16 L N -0.452 120.746 121.223 -0.042 0.000 2.056 16 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 16 L C 2.893 179.719 176.870 -0.073 0.000 1.078 16 L CA 1.104 55.923 54.840 -0.036 0.000 0.749 16 L CB -0.496 41.557 42.059 -0.010 0.000 0.901 16 L HN 0.257 nan 8.230 nan 0.000 0.433 17 R N 0.361 120.775 120.500 -0.142 0.000 2.103 17 R HA -0.230 4.110 4.340 -0.000 0.000 0.242 17 R C 1.949 178.134 176.300 -0.191 0.000 1.142 17 R CA 2.005 57.938 56.100 -0.278 0.000 0.960 17 R CB -0.334 29.641 30.300 -0.541 0.000 0.858 17 R HN 0.363 nan 8.270 nan 0.000 0.439 18 D N 0.081 120.398 120.400 -0.139 0.000 2.221 18 D HA -0.148 4.491 4.640 -0.000 0.000 0.204 18 D C 1.209 177.473 176.300 -0.060 0.000 0.982 18 D CA 1.178 55.123 54.000 -0.092 0.000 0.857 18 D CB 0.171 40.931 40.800 -0.068 0.000 0.934 18 D HN 0.356 nan 8.370 nan 0.000 0.475 19 K N -0.009 120.361 120.400 -0.050 0.000 2.379 19 K HA 0.140 4.460 4.320 -0.000 0.000 0.194 19 K C 0.705 177.295 176.600 -0.017 0.000 1.031 19 K CA -0.075 56.196 56.287 -0.027 0.000 1.037 19 K CB 0.767 33.258 32.500 -0.016 0.000 0.824 19 K HN 0.128 nan 8.250 nan 0.000 0.516 20 I N 2.798 123.354 120.570 -0.025 0.000 2.505 20 I HA -0.029 4.141 4.170 -0.000 0.000 0.287 20 I C 0.212 176.331 176.117 0.003 0.000 1.104 20 I CA 0.372 61.670 61.300 -0.002 0.000 1.387 20 I CB 0.309 38.314 38.000 0.009 0.000 1.404 20 I HN 0.070 nan 8.210 nan 0.000 0.528 21 E N 5.932 126.139 120.200 0.012 0.000 2.248 21 E HA 0.272 4.622 4.350 -0.000 0.000 0.272 21 E C -0.033 176.580 176.600 0.020 0.000 1.008 21 E CA -0.716 55.691 56.400 0.013 0.000 0.856 21 E CB 0.831 30.538 29.700 0.011 0.000 1.120 21 E HN 0.502 nan 8.360 nan 0.000 0.397 22 N N 1.683 120.394 118.700 0.019 0.000 2.747 22 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 22 N C -0.571 174.958 175.510 0.031 0.000 1.107 22 N CA 0.729 53.793 53.050 0.023 0.000 0.707 22 N CB -0.893 37.607 38.487 0.022 0.000 1.054 22 N HN 0.499 nan 8.380 nan 0.000 0.555 23 R N 1.212 121.732 120.500 0.034 0.000 2.401 23 R HA 0.134 4.474 4.340 -0.000 0.000 0.299 23 R C -0.189 176.148 176.300 0.062 0.000 1.064 23 R CA 0.465 56.597 56.100 0.054 0.000 1.000 23 R CB 0.558 30.886 30.300 0.047 0.000 0.973 23 R HN 0.168 nan 8.270 nan 0.000 0.438 24 Q N 2.003 121.848 119.800 0.075 0.000 2.375 24 Q HA 0.317 4.657 4.340 -0.000 0.000 0.271 24 Q C -1.165 174.878 176.000 0.072 0.000 1.074 24 Q CA -0.828 55.011 55.803 0.060 0.000 0.808 24 Q CB 2.939 31.698 28.738 0.035 0.000 1.327 24 Q HN 0.564 nan 8.270 nan 0.000 0.441 25 T N 2.548 117.133 114.554 0.051 0.000 2.829 25 T HA 0.576 4.926 4.350 -0.000 0.000 0.280 25 T C -0.560 174.086 174.700 -0.091 0.000 0.999 25 T CA -0.546 61.546 62.100 -0.013 0.000 0.983 25 T CB 0.706 69.620 68.868 0.077 0.000 0.968 25 T HN 0.296 nan 8.240 nan 0.000 0.446 26 I N 2.191 122.644 120.570 -0.196 0.000 2.465 26 I HA 0.423 4.593 4.170 -0.000 0.000 0.291 26 I C 0.031 176.019 176.117 -0.214 0.000 1.014 26 I CA -0.846 60.342 61.300 -0.185 0.000 1.093 26 I CB 1.658 39.510 38.000 -0.246 0.000 1.267 26 I HN 0.494 nan 8.210 nan 0.000 0.431 27 S N 6.998 122.611 115.700 -0.145 0.000 2.438 27 S HA 0.749 5.218 4.470 -0.000 0.000 0.316 27 S C -0.382 174.152 174.600 -0.111 0.000 1.084 27 S CA -0.477 57.648 58.200 -0.124 0.000 1.107 27 S CB 1.176 64.331 63.200 -0.075 0.000 0.981 27 S HN 0.481 nan 8.310 nan 0.000 0.466 28 L N 1.856 123.006 121.223 -0.122 0.000 2.505 28 L HA 0.579 4.919 4.340 -0.000 0.000 0.259 28 L C 0.553 177.376 176.870 -0.078 0.000 0.952 28 L CA -0.444 54.337 54.840 -0.098 0.000 0.840 28 L CB 1.622 43.599 42.059 -0.137 0.000 1.358 28 L HN 0.836 nan 8.230 nan 0.000 0.409 29 G N 2.349 111.119 108.800 -0.051 0.000 2.416 29 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.301 29 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.301 29 G C 0.980 175.854 174.900 -0.043 0.000 0.985 29 G CA 0.936 46.012 45.100 -0.041 0.000 0.934 29 G HN 1.814 nan 8.290 nan 0.000 0.513 30 G N -2.954 105.820 108.800 -0.044 0.000 2.168 30 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.263 30 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.263 30 G C 0.618 175.490 174.900 -0.046 0.000 0.977 30 G CA 0.860 45.937 45.100 -0.038 0.000 0.659 30 G HN 1.468 nan 8.290 nan 0.000 0.533 31 C N -0.553 118.706 119.300 -0.069 0.000 2.486 31 C HA 0.818 5.278 4.460 -0.000 0.000 0.348 31 C C 0.334 175.242 174.990 -0.135 0.000 1.203 31 C CA -0.731 58.236 59.018 -0.085 0.000 1.911 31 C CB 1.887 29.572 27.740 -0.092 0.000 2.340 31 C HN 0.529 nan 8.230 nan 0.000 0.511 32 E N 0.694 120.789 120.200 -0.175 0.000 2.210 32 E HA 0.648 4.998 4.350 -0.000 0.000 0.266 32 E C -1.370 174.915 176.600 -0.525 0.000 0.883 32 E CA -0.156 56.037 56.400 -0.345 0.000 0.761 32 E CB 1.308 30.824 29.700 -0.307 0.000 1.156 32 E HN 0.472 nan 8.360 nan 0.000 0.412 33 I N 3.486 123.690 120.570 -0.609 0.000 2.465 33 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 33 I C -1.165 174.578 176.117 -0.623 0.000 1.014 33 I CA -0.878 60.115 61.300 -0.512 0.000 1.093 33 I CB 1.044 38.859 38.000 -0.309 0.000 1.267 33 I HN 0.474 nan 8.210 nan 0.000 0.431 34 Y N 3.516 123.795 120.300 -0.035 0.000 2.328 34 Y HA 0.475 5.025 4.550 -0.000 0.000 0.336 34 Y C 0.629 176.520 175.900 -0.016 0.000 0.960 34 Y CA -0.905 57.181 58.100 -0.023 0.000 1.134 34 Y CB 1.838 40.290 38.460 -0.014 0.000 1.166 34 Y HN 0.512 nan 8.280 nan 0.000 0.464 35 T N -0.171 114.443 114.554 0.099 0.000 2.945 35 T HA 0.964 5.314 4.350 -0.000 0.000 0.286 35 T C 0.298 175.039 174.700 0.068 0.000 1.025 35 T CA -0.185 61.954 62.100 0.065 0.000 1.039 35 T CB 1.984 70.874 68.868 0.036 0.000 1.068 35 T HN 1.127 nan 8.240 nan 0.000 0.497 36 G N 0.879 109.710 108.800 0.051 0.000 2.332 36 G HA2 0.394 4.354 3.960 -0.000 0.000 0.265 36 G HA3 0.394 4.354 3.960 -0.000 0.000 0.265 36 G C -2.140 172.782 174.900 0.036 0.000 1.329 36 G CA -0.939 44.186 45.100 0.042 0.000 0.949 36 G HN 0.861 nan 8.290 nan 0.000 0.476 37 Q N -0.881 118.938 119.800 0.032 0.000 2.342 37 Q HA 0.752 5.092 4.340 -0.000 0.000 0.267 37 Q C -0.803 175.214 176.000 0.029 0.000 1.038 37 Q CA -0.592 55.229 55.803 0.031 0.000 0.832 37 Q CB 2.541 31.298 28.738 0.032 0.000 1.323 37 Q HN 0.689 nan 8.270 nan 0.000 0.448 38 L N 3.101 124.343 121.223 0.031 0.000 2.295 38 L HA 0.476 4.815 4.340 -0.000 0.000 0.281 38 L C -0.815 176.078 176.870 0.038 0.000 1.018 38 L CA 0.171 55.028 54.840 0.028 0.000 0.841 38 L CB 0.343 42.418 42.059 0.026 0.000 1.218 38 L HN 0.638 nan 8.230 nan 0.000 0.424 39 N N 4.385 123.104 118.700 0.033 0.000 2.740 39 N HA -0.220 4.520 4.740 -0.000 0.000 0.248 39 N C 0.978 176.526 175.510 0.064 0.000 1.062 39 N CA 1.187 54.260 53.050 0.039 0.000 0.704 39 N CB -1.186 37.325 38.487 0.041 0.000 0.968 39 N HN 1.186 nan 8.380 nan 0.000 0.547 40 G N -2.413 106.421 108.800 0.058 0.000 2.225 40 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.254 40 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.254 40 G C 0.199 175.149 174.900 0.084 0.000 0.988 40 G CA 0.675 45.821 45.100 0.077 0.000 0.625 40 G HN 0.508 nan 8.290 nan 0.000 0.527 41 T N 1.120 115.717 114.554 0.071 0.000 2.799 41 T HA 0.524 4.874 4.350 -0.000 0.000 0.286 41 T C -0.011 174.704 174.700 0.025 0.000 0.973 41 T CA -0.205 61.916 62.100 0.036 0.000 1.035 41 T CB 1.967 70.845 68.868 0.018 0.000 0.932 41 T HN 0.369 nan 8.240 nan 0.000 0.469 42 E N 2.833 123.042 120.200 0.015 0.000 2.366 42 E HA 0.317 4.667 4.350 -0.000 0.000 0.266 42 E C -0.237 176.373 176.600 0.017 0.000 1.015 42 E CA -0.234 56.176 56.400 0.018 0.000 0.906 42 E CB 0.160 29.868 29.700 0.013 0.000 0.979 42 E HN 0.487 nan 8.360 nan 0.000 0.443 43 V N 0.827 120.757 119.914 0.026 0.000 3.141 43 V HA 0.980 5.100 4.120 -0.000 0.000 0.312 43 V C -0.857 175.258 176.094 0.035 0.000 1.157 43 V CA -0.716 61.601 62.300 0.029 0.000 1.041 43 V CB 1.892 33.736 31.823 0.034 0.000 1.071 43 V HN 0.710 nan 8.190 nan 0.000 0.441 44 A N 2.318 125.159 122.820 0.035 0.000 2.569 44 A HA 0.750 5.070 4.320 -0.000 0.000 0.282 44 A C -1.271 176.338 177.584 0.042 0.000 1.165 44 A CA -0.337 51.719 52.037 0.031 0.000 0.747 44 A CB 1.022 20.028 19.000 0.010 0.000 1.215 44 A HN 1.506 nan 8.150 nan 0.000 0.431 45 L N 3.172 124.447 121.223 0.085 0.000 2.275 45 L HA 0.796 5.136 4.340 -0.000 0.000 0.288 45 L C -0.882 176.054 176.870 0.111 0.000 1.046 45 L CA -0.549 54.365 54.840 0.124 0.000 0.805 45 L CB 1.218 43.392 42.059 0.192 0.000 1.193 45 L HN 0.657 nan 8.230 nan 0.000 0.426 46 L N 5.166 126.425 121.223 0.060 0.000 2.341 46 L HA 0.520 4.860 4.340 -0.000 0.000 0.278 46 L C -0.666 176.233 176.870 0.049 0.000 1.005 46 L CA -0.388 54.454 54.840 0.004 0.000 0.818 46 L CB 1.132 43.167 42.059 -0.040 0.000 1.259 46 L HN 0.645 nan 8.230 nan 0.000 0.418 47 K N 2.855 123.286 120.400 0.052 0.000 2.268 47 K HA 0.247 4.566 4.320 -0.000 0.000 0.276 47 K C 0.562 177.173 176.600 0.018 0.000 1.080 47 K CA 0.304 56.636 56.287 0.075 0.000 0.910 47 K CB 1.190 33.768 32.500 0.130 0.000 1.163 47 K HN 0.901 nan 8.250 nan 0.000 0.465 48 S N 2.625 118.334 115.700 0.016 0.000 2.421 48 S HA 0.210 4.680 4.470 -0.000 0.000 0.224 48 S C 0.859 175.460 174.600 0.001 0.000 1.035 48 S CA 0.404 58.602 58.200 -0.004 0.000 0.953 48 S CB -0.176 63.020 63.200 -0.007 0.000 0.810 48 S HN 0.908 nan 8.310 nan 0.000 0.497 49 G N 0.556 109.366 108.800 0.018 0.000 2.555 49 G HA2 0.022 3.982 3.960 -0.000 0.000 0.686 49 G HA3 0.022 3.982 3.960 -0.000 0.000 0.686 49 G C -0.852 174.061 174.900 0.022 0.000 1.275 49 G CA -0.603 44.508 45.100 0.019 0.000 0.871 49 G HN 0.465 nan 8.290 nan 0.000 0.603 50 I N 1.464 122.048 120.570 0.024 0.000 2.532 50 I HA 0.589 4.759 4.170 -0.000 0.000 0.292 50 I C 1.173 177.299 176.117 0.015 0.000 1.014 50 I CA 0.845 62.161 61.300 0.026 0.000 1.340 50 I CB 1.200 39.217 38.000 0.028 0.000 1.422 50 I HN 2.136 nan 8.210 nan 0.000 0.528 51 G N 4.229 113.041 108.800 0.020 0.000 2.663 51 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.686 51 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.686 51 G C 0.027 174.928 174.900 0.003 0.000 1.288 51 G CA -0.462 44.645 45.100 0.011 0.000 0.836 51 G HN 0.671 nan 8.290 nan 0.000 0.584 52 K N -0.391 120.008 120.400 -0.002 0.000 2.057 52 K HA 0.073 4.393 4.320 -0.000 0.000 0.206 52 K C 2.641 179.222 176.600 -0.031 0.000 1.050 52 K CA 1.628 57.913 56.287 -0.003 0.000 0.935 52 K CB -0.207 32.292 32.500 -0.000 0.000 0.715 52 K HN 0.332 nan 8.250 nan 0.000 0.439 53 V N 1.240 121.128 119.914 -0.043 0.000 2.358 53 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 53 V C 2.275 178.344 176.094 -0.042 0.000 1.047 53 V CA 1.946 64.215 62.300 -0.052 0.000 1.035 53 V CB -0.556 31.236 31.823 -0.051 0.000 0.658 53 V HN 0.365 nan 8.190 nan 0.000 0.452 54 A N 0.128 122.930 122.820 -0.030 0.000 1.877 54 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 54 A C 2.427 179.993 177.584 -0.029 0.000 1.186 54 A CA 2.167 54.189 52.037 -0.025 0.000 0.620 54 A CB -0.830 18.162 19.000 -0.014 0.000 0.822 54 A HN 0.561 nan 8.150 nan 0.000 0.443 55 A N -0.269 122.535 122.820 -0.026 0.000 1.933 55 A HA 0.179 4.498 4.320 -0.000 0.000 0.218 55 A C 2.498 180.051 177.584 -0.052 0.000 1.175 55 A CA 2.071 54.089 52.037 -0.033 0.000 0.628 55 A CB -0.979 18.004 19.000 -0.028 0.000 0.814 55 A HN 1.044 nan 8.150 nan 0.000 0.444 56 A N -0.192 122.592 122.820 -0.060 0.000 1.877 56 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 56 A C 2.221 179.770 177.584 -0.058 0.000 1.186 56 A CA 1.482 53.471 52.037 -0.079 0.000 0.620 56 A CB -0.687 18.249 19.000 -0.107 0.000 0.822 56 A HN 0.632 nan 8.150 nan 0.000 0.443 57 L N -0.484 120.709 121.223 -0.050 0.000 1.989 57 L HA -0.146 4.194 4.340 -0.000 0.000 0.211 57 L C 2.508 179.350 176.870 -0.047 0.000 1.071 57 L CA 1.957 56.773 54.840 -0.041 0.000 0.749 57 L CB -0.790 41.247 42.059 -0.037 0.000 0.890 57 L HN 0.412 nan 8.230 nan 0.000 0.431 58 G N -0.944 107.826 108.800 -0.050 0.000 2.446 58 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.217 58 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.217 58 G C 1.624 176.483 174.900 -0.068 0.000 1.168 58 G CA 0.830 45.895 45.100 -0.058 0.000 0.771 58 G HN 0.611 nan 8.290 nan 0.000 0.551 59 A N 0.149 122.929 122.820 -0.067 0.000 1.933 59 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 59 A C 2.532 180.047 177.584 -0.116 0.000 1.175 59 A CA 2.466 54.454 52.037 -0.081 0.000 0.628 59 A CB -0.928 18.027 19.000 -0.075 0.000 0.814 59 A HN 0.312 nan 8.150 nan 0.000 0.444 60 T N 0.591 115.094 114.554 -0.086 0.000 2.708 60 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 60 T C 1.820 176.437 174.700 -0.138 0.000 1.037 60 T CA 1.489 63.529 62.100 -0.100 0.000 1.146 60 T CB -0.398 68.479 68.868 0.014 0.000 0.865 60 T HN 0.382 nan 8.240 nan 0.000 0.435 61 L N 0.295 121.468 121.223 -0.084 0.000 2.017 61 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 61 L C 2.509 179.336 176.870 -0.072 0.000 1.073 61 L CA 0.883 55.686 54.840 -0.062 0.000 0.745 61 L CB -0.665 41.352 42.059 -0.071 0.000 0.894 61 L HN 0.218 nan 8.230 nan 0.000 0.432 62 L N -0.061 121.101 121.223 -0.101 0.000 2.013 62 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 62 L C 2.355 179.159 176.870 -0.111 0.000 1.073 62 L CA 1.801 56.587 54.840 -0.091 0.000 0.753 62 L CB -0.435 41.573 42.059 -0.085 0.000 0.890 62 L HN 0.098 nan 8.230 nan 0.000 0.432 63 L N -1.032 120.062 121.223 -0.215 0.000 2.005 63 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 63 L C 2.655 179.348 176.870 -0.294 0.000 1.072 63 L CA 1.277 55.922 54.840 -0.326 0.000 0.744 63 L CB -0.766 40.897 42.059 -0.661 0.000 0.895 63 L HN 0.269 nan 8.230 nan 0.000 0.433 64 E N -0.885 119.130 120.200 -0.308 0.000 2.150 64 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 64 E C 2.063 178.628 176.600 -0.058 0.000 0.985 64 E CA 1.028 57.334 56.400 -0.157 0.000 0.814 64 E CB -0.135 29.514 29.700 -0.085 0.000 0.752 64 E HN 0.456 nan 8.360 nan 0.000 0.466 65 H N -1.416 117.589 119.070 -0.110 0.000 2.465 65 H HA 0.076 4.631 4.556 -0.000 0.000 0.289 65 H C 1.426 176.715 175.328 -0.066 0.000 1.022 65 H CA 0.901 56.904 56.048 -0.075 0.000 1.340 65 H CB 0.383 30.102 29.762 -0.072 0.000 1.437 65 H HN 0.125 nan 8.280 nan 0.000 0.539 66 C N 0.542 119.904 119.300 0.103 0.000 3.364 66 C HA 0.206 4.665 4.460 -0.000 0.000 0.340 66 C C 0.569 175.561 174.990 0.003 0.000 1.336 66 C CA -0.420 58.637 59.018 0.065 0.000 1.778 66 C CB 0.465 28.235 27.740 0.050 0.000 2.398 66 C HN 0.374 nan 8.230 nan 0.000 0.667 67 K N 0.269 120.650 120.400 -0.031 0.000 3.150 67 K HA -0.137 4.183 4.320 -0.000 0.000 0.267 67 K C -2.369 174.218 176.600 -0.022 0.000 1.028 67 K CA 0.488 56.752 56.287 -0.039 0.000 0.753 67 K CB -1.919 30.565 32.500 -0.026 0.000 1.288 67 K HN 0.457 nan 8.250 nan 0.000 0.473 68 P HA 0.061 nan 4.420 nan 0.000 0.271 68 P C 0.520 177.821 177.300 0.001 0.000 1.233 68 P CA -0.031 63.065 63.100 -0.007 0.000 0.789 68 P CB 0.660 32.357 31.700 -0.005 0.000 0.951 69 D N -0.750 119.654 120.400 0.008 0.000 2.216 69 D HA 0.031 4.671 4.640 -0.000 0.000 0.208 69 D C 0.768 177.083 176.300 0.026 0.000 0.960 69 D CA 1.175 55.184 54.000 0.014 0.000 0.861 69 D CB 0.368 41.172 40.800 0.006 0.000 0.985 69 D HN 0.296 nan 8.370 nan 0.000 0.493 70 V N -1.673 118.257 119.914 0.027 0.000 3.114 70 V HA 0.531 4.651 4.120 -0.000 0.000 0.308 70 V C -1.070 175.057 176.094 0.055 0.000 1.168 70 V CA -1.062 61.264 62.300 0.044 0.000 1.015 70 V CB 2.973 34.813 31.823 0.028 0.000 1.050 70 V HN -0.229 nan 8.190 nan 0.000 0.433 71 I N 2.992 123.619 120.570 0.094 0.000 2.465 71 I HA 0.580 4.750 4.170 -0.000 0.000 0.291 71 I C -0.468 175.725 176.117 0.127 0.000 1.014 71 I CA -0.885 60.476 61.300 0.102 0.000 1.093 71 I CB 1.683 39.753 38.000 0.117 0.000 1.267 71 I HN 0.641 nan 8.210 nan 0.000 0.431 72 I N 5.738 126.363 120.570 0.092 0.000 2.418 72 I HA 0.306 4.476 4.170 -0.000 0.000 0.287 72 I C 0.105 176.275 176.117 0.088 0.000 1.008 72 I CA -0.504 60.851 61.300 0.092 0.000 1.104 72 I CB 1.836 39.872 38.000 0.059 0.000 1.264 72 I HN 0.542 nan 8.210 nan 0.000 0.438 73 N N 4.413 123.178 118.700 0.108 0.000 2.425 73 N HA 0.311 5.051 4.740 -0.000 0.000 0.268 73 N C -0.835 174.720 175.510 0.076 0.000 0.991 73 N CA -0.043 53.056 53.050 0.082 0.000 0.931 73 N CB 1.446 39.981 38.487 0.081 0.000 1.130 73 N HN 0.543 nan 8.380 nan 0.000 0.493 74 T N 1.781 116.374 114.554 0.065 0.000 2.940 74 T HA 0.828 5.178 4.350 -0.000 0.000 0.288 74 T C 0.034 174.776 174.700 0.069 0.000 1.045 74 T CA 0.448 62.585 62.100 0.062 0.000 1.018 74 T CB 1.283 70.183 68.868 0.053 0.000 1.151 74 T HN 0.854 nan 8.240 nan 0.000 0.529 75 G N 1.250 110.093 108.800 0.072 0.000 2.293 75 G HA2 0.276 4.236 3.960 -0.000 0.000 0.282 75 G HA3 0.276 4.236 3.960 -0.000 0.000 0.282 75 G C -0.482 174.483 174.900 0.108 0.000 1.299 75 G CA -0.026 45.129 45.100 0.092 0.000 1.018 75 G HN 1.377 nan 8.290 nan 0.000 0.478 76 S N -0.665 115.129 115.700 0.158 0.000 2.713 76 S HA 1.014 5.484 4.470 -0.000 0.000 0.283 76 S C 0.171 174.892 174.600 0.201 0.000 1.161 76 S CA 0.654 58.973 58.200 0.199 0.000 0.999 76 S CB 1.828 65.218 63.200 0.315 0.000 1.039 76 S HN 2.580 nan 8.310 nan 0.000 0.548 77 A N -0.102 122.836 122.820 0.197 0.000 2.608 77 A HA 0.737 5.056 4.320 -0.000 0.000 0.292 77 A C -0.241 177.419 177.584 0.126 0.000 1.066 77 A CA -0.502 51.620 52.037 0.141 0.000 0.676 77 A CB 0.647 19.700 19.000 0.089 0.000 1.277 77 A HN 1.480 nan 8.150 nan 0.000 0.413 78 G N 0.323 109.158 108.800 0.059 0.000 2.320 78 G HA2 0.552 4.511 3.960 -0.000 0.000 0.300 78 G HA3 0.552 4.511 3.960 -0.000 0.000 0.300 78 G C 0.385 175.290 174.900 0.008 0.000 1.126 78 G CA 0.318 45.429 45.100 0.018 0.000 0.896 78 G HN 1.339 nan 8.290 nan 0.000 0.436 79 G N 1.033 109.845 108.800 0.020 0.000 2.380 79 G HA2 0.409 4.369 3.960 -0.000 0.000 0.262 79 G HA3 0.409 4.369 3.960 -0.000 0.000 0.262 79 G C 0.700 175.599 174.900 -0.001 0.000 1.243 79 G CA -0.499 44.607 45.100 0.010 0.000 0.865 79 G HN 0.563 nan 8.290 nan 0.000 0.513 80 L N 1.818 123.040 121.223 -0.001 0.000 2.577 80 L HA 0.284 4.624 4.340 -0.000 0.000 0.225 80 L C 1.917 178.790 176.870 0.005 0.000 1.053 80 L CA 0.050 54.888 54.840 -0.002 0.000 0.866 80 L CB -0.096 41.961 42.059 -0.003 0.000 1.132 80 L HN 0.562 nan 8.230 nan 0.000 0.486 81 A N 1.857 124.681 122.820 0.008 0.000 2.488 81 A HA 0.183 4.503 4.320 -0.000 0.000 0.249 81 A C -1.253 176.333 177.584 0.004 0.000 1.083 81 A CA -0.908 51.134 52.037 0.008 0.000 0.768 81 A CB -0.297 18.709 19.000 0.010 0.000 1.017 81 A HN 0.074 nan 8.150 nan 0.000 0.496 82 P HA -0.196 nan 4.420 nan 0.000 0.220 82 P C 1.194 178.493 177.300 -0.002 0.000 1.144 82 P CA 1.978 65.079 63.100 0.001 0.000 0.800 82 P CB 0.051 31.753 31.700 0.002 0.000 0.772 83 T N -1.805 112.748 114.554 -0.002 0.000 3.081 83 T HA 0.085 4.435 4.350 -0.000 0.000 0.255 83 T C 0.868 175.562 174.700 -0.009 0.000 1.113 83 T CA -0.131 61.966 62.100 -0.005 0.000 1.082 83 T CB -0.611 68.255 68.868 -0.003 0.000 0.939 83 T HN -0.057 nan 8.240 nan 0.000 0.506 84 L N 2.246 123.465 121.223 -0.008 0.000 2.416 84 L HA 0.426 4.766 4.340 -0.000 0.000 0.272 84 L C 0.300 177.155 176.870 -0.024 0.000 1.161 84 L CA -0.047 54.785 54.840 -0.013 0.000 0.845 84 L CB 0.727 42.783 42.059 -0.005 0.000 1.119 84 L HN 0.108 nan 8.230 nan 0.000 0.464 85 K N 1.768 122.144 120.400 -0.039 0.000 2.443 85 K HA 0.448 4.768 4.320 -0.000 0.000 0.251 85 K C -1.037 175.504 176.600 -0.099 0.000 0.972 85 K CA -1.057 55.189 56.287 -0.069 0.000 0.833 85 K CB 2.624 35.080 32.500 -0.073 0.000 1.317 85 K HN 0.147 nan 8.250 nan 0.000 0.441 86 V N 1.652 121.462 119.914 -0.175 0.000 2.752 86 V HA -0.058 4.062 4.120 -0.000 0.000 0.306 86 V C 1.442 177.419 176.094 -0.195 0.000 1.099 86 V CA 2.340 64.489 62.300 -0.251 0.000 1.240 86 V CB 0.308 31.749 31.823 -0.637 0.000 0.887 86 V HN 1.168 nan 8.190 nan 0.000 0.499 87 G N 3.621 112.352 108.800 -0.115 0.000 2.284 87 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.247 87 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.247 87 G C 0.068 174.946 174.900 -0.036 0.000 1.012 87 G CA 0.169 45.228 45.100 -0.067 0.000 0.618 87 G HN 0.683 nan 8.290 nan 0.000 0.521 88 D N 1.011 121.388 120.400 -0.038 0.000 2.368 88 D HA 0.441 5.081 4.640 -0.000 0.000 0.240 88 D C 1.015 177.315 176.300 -0.001 0.000 1.169 88 D CA -0.006 53.982 54.000 -0.019 0.000 0.906 88 D CB 0.661 41.449 40.800 -0.020 0.000 1.187 88 D HN 0.159 nan 8.370 nan 0.000 0.435 89 I N 1.115 121.688 120.570 0.004 0.000 2.385 89 I HA 0.176 4.346 4.170 -0.000 0.000 0.294 89 I C 0.263 176.390 176.117 0.016 0.000 0.988 89 I CA -0.793 60.515 61.300 0.013 0.000 1.265 89 I CB 1.081 39.088 38.000 0.012 0.000 1.388 89 I HN 0.059 nan 8.210 nan 0.000 0.480 90 V N 4.709 124.638 119.914 0.025 0.000 2.540 90 V HA 0.706 4.826 4.120 -0.000 0.000 0.302 90 V C -0.450 175.663 176.094 0.032 0.000 1.035 90 V CA -0.668 61.648 62.300 0.027 0.000 0.873 90 V CB 1.709 33.551 31.823 0.031 0.000 0.992 90 V HN 0.369 nan 8.190 nan 0.000 0.428 91 V N 4.394 124.324 119.914 0.026 0.000 2.448 91 V HA 0.577 4.697 4.120 -0.000 0.000 0.295 91 V C 0.568 176.679 176.094 0.028 0.000 1.025 91 V CA -0.074 62.241 62.300 0.025 0.000 0.859 91 V CB 2.020 33.849 31.823 0.011 0.000 0.988 91 V HN 1.189 nan 8.190 nan 0.000 0.431 92 S N 1.783 117.508 115.700 0.042 0.000 2.523 92 S HA 0.250 4.720 4.470 -0.000 0.000 0.275 92 S C 0.376 174.983 174.600 0.012 0.000 1.281 92 S CA -0.259 57.975 58.200 0.056 0.000 1.050 92 S CB 1.106 64.387 63.200 0.135 0.000 0.937 92 S HN 0.874 nan 8.310 nan 0.000 0.492 93 D N 0.675 121.087 120.400 0.020 0.000 2.407 93 D HA 0.219 4.859 4.640 -0.000 0.000 0.208 93 D C 0.237 176.553 176.300 0.026 0.000 1.083 93 D CA 0.082 54.077 54.000 -0.007 0.000 0.844 93 D CB 0.126 40.926 40.800 0.000 0.000 0.967 93 D HN 0.750 nan 8.370 nan 0.000 0.506 94 E N -0.924 119.326 120.200 0.083 0.000 2.388 94 E HA 0.599 4.948 4.350 -0.000 0.000 0.281 94 E C -1.988 174.708 176.600 0.160 0.000 1.046 94 E CA -0.899 55.588 56.400 0.145 0.000 0.825 94 E CB 1.966 31.720 29.700 0.090 0.000 1.243 94 E HN 0.072 nan 8.360 nan 0.000 0.438 95 A N 3.138 126.079 122.820 0.201 0.000 2.414 95 A HA 0.876 5.196 4.320 -0.000 0.000 0.306 95 A C -1.042 176.557 177.584 0.026 0.000 1.054 95 A CA -0.564 51.524 52.037 0.085 0.000 0.724 95 A CB 1.408 20.437 19.000 0.049 0.000 1.267 95 A HN 0.549 nan 8.150 nan 0.000 0.418 96 R N 0.367 120.797 120.500 -0.116 0.000 2.740 96 R HA 0.376 4.716 4.340 -0.000 0.000 0.273 96 R C -1.723 174.432 176.300 -0.240 0.000 0.998 96 R CA -0.645 55.355 56.100 -0.168 0.000 0.900 96 R CB 1.807 32.019 30.300 -0.147 0.000 1.223 96 R HN 0.736 nan 8.270 nan 0.000 0.466 97 Y N 1.909 122.196 120.300 -0.022 0.000 2.436 97 Y HA 0.001 4.551 4.550 -0.000 0.000 0.336 97 Y C 1.605 177.471 175.900 -0.056 0.000 1.049 97 Y CA 0.028 58.084 58.100 -0.074 0.000 1.294 97 Y CB 0.536 38.971 38.460 -0.042 0.000 1.179 97 Y HN 0.759 nan 8.280 nan 0.000 0.520 98 H N -0.902 118.229 119.070 0.101 0.000 2.548 98 H HA 0.007 4.563 4.556 -0.000 0.000 0.265 98 H C 0.470 176.060 175.328 0.437 0.000 0.969 98 H CA 0.809 57.016 56.048 0.266 0.000 1.155 98 H CB 0.135 29.973 29.762 0.125 0.000 1.394 98 H HN 0.609 nan 8.280 nan 0.000 0.570 99 D N 0.231 120.607 120.400 -0.040 0.000 2.440 99 D HA 0.250 4.890 4.640 -0.000 0.000 0.216 99 D C 0.305 176.568 176.300 -0.062 0.000 1.150 99 D CA -0.190 53.819 54.000 0.015 0.000 0.832 99 D CB -0.228 40.479 40.800 -0.155 0.000 0.992 99 D HN 0.432 nan 8.370 nan 0.000 0.502 100 A N 0.361 123.106 122.820 -0.125 0.000 2.290 100 A HA 0.531 4.851 4.320 -0.000 0.000 0.310 100 A C -0.840 176.516 177.584 -0.380 0.000 1.202 100 A CA -0.537 51.373 52.037 -0.211 0.000 0.837 100 A CB 0.885 19.789 19.000 -0.160 0.000 1.139 100 A HN 0.079 nan 8.150 nan 0.000 0.509 101 D N 2.262 122.512 120.400 -0.250 0.000 2.375 101 D HA 0.359 4.999 4.640 -0.000 0.000 0.241 101 D C -0.954 175.321 176.300 -0.042 0.000 1.361 101 D CA -0.189 53.673 54.000 -0.231 0.000 0.995 101 D CB 1.326 42.069 40.800 -0.095 0.000 1.312 101 D HN 0.127 nan 8.370 nan 0.000 0.576 102 V N 3.604 123.529 119.914 0.019 0.000 2.838 102 V HA 0.073 4.193 4.120 -0.000 0.000 0.363 102 V C 1.933 178.193 176.094 0.276 0.000 1.324 102 V CA 0.403 62.803 62.300 0.167 0.000 1.220 102 V CB 0.280 32.165 31.823 0.104 0.000 1.328 102 V HN 0.706 nan 8.190 nan 0.000 0.595 103 T N -1.716 112.936 114.554 0.162 0.000 2.962 103 T HA -0.086 4.264 4.350 -0.000 0.000 0.270 103 T C 1.978 176.712 174.700 0.056 0.000 1.088 103 T CA 1.299 63.486 62.100 0.145 0.000 1.127 103 T CB -0.026 68.930 68.868 0.148 0.000 0.883 103 T HN 0.494 nan 8.240 nan 0.000 0.493 104 A N 0.906 123.709 122.820 -0.029 0.000 2.024 104 A HA 0.122 4.441 4.320 -0.000 0.000 0.220 104 A C 1.505 178.831 177.584 -0.432 0.000 1.164 104 A CA 0.881 52.759 52.037 -0.265 0.000 0.643 104 A CB -0.930 17.824 19.000 -0.410 0.000 0.806 104 A HN 0.636 nan 8.150 nan 0.000 0.451 105 F N -1.324 118.692 119.950 0.111 0.000 2.647 105 F HA 0.415 4.942 4.527 -0.000 0.000 0.300 105 F C 1.604 177.356 175.800 -0.081 0.000 1.106 105 F CA 0.492 58.539 58.000 0.079 0.000 1.313 105 F CB 0.476 39.609 39.000 0.222 0.000 1.007 105 F HN 0.309 nan 8.300 nan 0.000 0.536 106 G N -0.547 108.276 108.800 0.038 0.000 2.141 106 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.242 106 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.242 106 G C -0.080 174.713 174.900 -0.179 0.000 0.982 106 G CA -0.442 44.605 45.100 -0.088 0.000 0.662 106 G HN 0.314 nan 8.290 nan 0.000 0.527 107 Y N 0.537 120.890 120.300 0.087 0.000 2.316 107 Y HA 0.522 5.072 4.550 -0.000 0.000 0.324 107 Y C 1.012 176.946 175.900 0.057 0.000 1.267 107 Y CA -0.305 57.831 58.100 0.061 0.000 1.311 107 Y CB 0.629 39.124 38.460 0.058 0.000 1.267 107 Y HN 0.276 nan 8.280 nan 0.000 0.516 108 E N 1.140 121.455 120.200 0.191 0.000 2.398 108 E HA -0.022 4.328 4.350 -0.000 0.000 0.263 108 E C -1.147 175.564 176.600 0.184 0.000 1.046 108 E CA -0.461 56.031 56.400 0.154 0.000 0.908 108 E CB 0.433 30.205 29.700 0.120 0.000 0.963 108 E HN 0.613 nan 8.360 nan 0.000 0.431 109 Y N 3.031 123.395 120.300 0.108 0.000 2.702 109 Y HA 0.139 4.689 4.550 -0.000 0.000 0.336 109 Y C 1.277 177.331 175.900 0.256 0.000 1.235 109 Y CA 1.947 60.129 58.100 0.138 0.000 1.492 109 Y CB 0.614 39.103 38.460 0.049 0.000 1.308 109 Y HN 0.766 nan 8.280 nan 0.000 0.589 110 G N 3.376 111.991 108.800 -0.309 0.000 2.284 110 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.247 110 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.247 110 G C 0.219 175.204 174.900 0.142 0.000 1.012 110 G CA 0.295 45.463 45.100 0.113 0.000 0.618 110 G HN 0.829 nan 8.290 nan 0.000 0.521 111 Q N 1.036 120.889 119.800 0.088 0.000 2.267 111 Q HA 0.590 4.930 4.340 -0.000 0.000 0.255 111 Q C -0.304 175.694 176.000 -0.003 0.000 0.923 111 Q CA -0.757 55.090 55.803 0.072 0.000 0.925 111 Q CB 0.482 29.275 28.738 0.091 0.000 1.195 111 Q HN 0.167 nan 8.270 nan 0.000 0.417 112 L N 5.959 127.173 121.223 -0.014 0.000 2.322 112 L HA 0.512 4.851 4.340 -0.000 0.000 0.279 112 L C -2.127 174.591 176.870 -0.252 0.000 1.036 112 L CA -2.197 52.563 54.840 -0.134 0.000 0.807 112 L CB 0.793 42.837 42.059 -0.026 0.000 1.226 112 L HN 0.687 nan 8.230 nan 0.000 0.433 113 P HA 0.163 nan 4.420 nan 0.000 0.264 113 P C 0.712 177.912 177.300 -0.166 0.000 1.183 113 P CA 0.753 63.531 63.100 -0.536 0.000 0.763 113 P CB 0.607 31.915 31.700 -0.654 0.000 0.807 114 G N 0.849 109.621 108.800 -0.047 0.000 2.176 114 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.253 114 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.253 114 G C 0.081 174.977 174.900 -0.007 0.000 0.979 114 G CA -0.072 45.029 45.100 0.002 0.000 0.641 114 G HN 0.677 nan 8.290 nan 0.000 0.530 115 C N 1.599 120.856 119.300 -0.073 0.000 2.779 115 C HA 0.816 5.276 4.460 -0.000 0.000 0.314 115 C C -1.818 173.007 174.990 -0.275 0.000 1.231 115 C CA -1.305 57.596 59.018 -0.196 0.000 1.652 115 C CB 2.134 29.742 27.740 -0.220 0.000 2.198 115 C HN 0.365 nan 8.230 nan 0.000 0.483 116 P HA 0.211 nan 4.420 nan 0.000 0.274 116 P C 0.178 177.198 177.300 -0.467 0.000 1.237 116 P CA 0.127 62.976 63.100 -0.417 0.000 0.793 116 P CB 0.696 32.103 31.700 -0.488 0.000 0.977 117 A N 1.871 124.547 122.820 -0.240 0.000 1.978 117 A HA 0.105 4.425 4.320 -0.000 0.000 0.220 117 A C 1.224 178.679 177.584 -0.215 0.000 1.170 117 A CA 1.802 53.761 52.037 -0.131 0.000 0.636 117 A CB -1.125 17.869 19.000 -0.010 0.000 0.810 117 A HN 0.729 nan 8.150 nan 0.000 0.448 118 G N -2.297 106.292 108.800 -0.352 0.000 2.667 118 G HA2 0.532 4.491 3.960 -0.000 0.000 0.298 118 G HA3 0.532 4.491 3.960 -0.000 0.000 0.298 118 G C -1.085 173.508 174.900 -0.513 0.000 1.377 118 G CA -0.761 44.140 45.100 -0.331 0.000 0.964 118 G HN 0.060 nan 8.290 nan 0.000 0.493 119 F N 1.264 121.180 119.950 -0.055 0.000 2.385 119 F HA 0.424 4.951 4.527 -0.000 0.000 0.360 119 F C 0.905 176.839 175.800 0.223 0.000 1.122 119 F CA -0.670 57.357 58.000 0.045 0.000 1.090 119 F CB 1.876 40.860 39.000 -0.027 0.000 1.150 119 F HN -0.023 nan 8.300 nan 0.000 0.472 120 K N 2.769 123.358 120.400 0.314 0.000 2.276 120 K HA 0.597 4.917 4.320 -0.000 0.000 0.283 120 K C 0.145 176.778 176.600 0.054 0.000 1.044 120 K CA -0.550 55.848 56.287 0.184 0.000 0.944 120 K CB 1.251 33.802 32.500 0.085 0.000 1.012 120 K HN 0.728 nan 8.250 nan 0.000 0.472 121 A N 2.543 125.232 122.820 -0.218 0.000 2.346 121 A HA 0.005 4.325 4.320 -0.000 0.000 0.252 121 A C 0.012 177.349 177.584 -0.411 0.000 1.089 121 A CA -0.333 51.218 52.037 -0.810 0.000 0.797 121 A CB 0.264 18.901 19.000 -0.606 0.000 1.047 121 A HN 0.827 nan 8.150 nan 0.000 0.494 122 D N 0.113 120.256 120.400 -0.428 0.000 2.383 122 D HA 0.011 4.651 4.640 -0.000 0.000 0.252 122 D C -0.022 176.199 176.300 -0.133 0.000 1.166 122 D CA -0.257 53.625 54.000 -0.197 0.000 0.879 122 D CB 0.670 41.379 40.800 -0.152 0.000 1.164 122 D HN 0.432 nan 8.370 nan 0.000 0.462 123 D N 3.659 124.011 120.400 -0.080 0.000 2.116 123 D HA -0.184 4.456 4.640 -0.000 0.000 0.193 123 D C 1.715 177.987 176.300 -0.047 0.000 0.998 123 D CA 1.397 55.364 54.000 -0.054 0.000 0.836 123 D CB 0.251 41.032 40.800 -0.032 0.000 0.951 123 D HN 0.531 nan 8.370 nan 0.000 0.449 124 K N 0.192 120.568 120.400 -0.040 0.000 2.057 124 K HA -0.033 4.287 4.320 -0.000 0.000 0.206 124 K C 2.394 178.973 176.600 -0.036 0.000 1.050 124 K CA 0.478 56.746 56.287 -0.031 0.000 0.935 124 K CB -0.150 32.336 32.500 -0.023 0.000 0.715 124 K HN 0.162 nan 8.250 nan 0.000 0.439 125 L N 0.938 122.130 121.223 -0.052 0.000 2.042 125 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 125 L C 2.398 179.238 176.870 -0.050 0.000 1.076 125 L CA 1.273 56.081 54.840 -0.052 0.000 0.749 125 L CB -0.572 41.440 42.059 -0.079 0.000 0.893 125 L HN 0.200 nan 8.230 nan 0.000 0.432 126 I N -0.110 120.422 120.570 -0.064 0.000 2.252 126 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 126 I C 2.817 178.917 176.117 -0.028 0.000 1.102 126 I CA 1.104 62.375 61.300 -0.049 0.000 1.385 126 I CB -0.420 37.546 38.000 -0.057 0.000 1.064 126 I HN 0.195 nan 8.210 nan 0.000 0.414 127 A N 0.780 123.585 122.820 -0.026 0.000 1.898 127 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 127 A C 2.553 180.130 177.584 -0.011 0.000 1.181 127 A CA 1.725 53.752 52.037 -0.016 0.000 0.620 127 A CB -0.764 18.227 19.000 -0.014 0.000 0.819 127 A HN 0.415 nan 8.150 nan 0.000 0.442 128 A N 0.043 122.855 122.820 -0.013 0.000 1.858 128 A HA 0.133 4.453 4.320 -0.000 0.000 0.216 128 A C 2.547 180.129 177.584 -0.003 0.000 1.190 128 A CA 2.272 54.305 52.037 -0.007 0.000 0.617 128 A CB -1.196 17.799 19.000 -0.008 0.000 0.827 128 A HN 1.116 nan 8.150 nan 0.000 0.443 129 A N -0.472 122.344 122.820 -0.007 0.000 1.917 129 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 129 A C 1.952 179.536 177.584 0.000 0.000 1.182 129 A CA 2.031 54.067 52.037 -0.002 0.000 0.633 129 A CB -0.604 18.393 19.000 -0.004 0.000 0.819 129 A HN 0.634 nan 8.150 nan 0.000 0.448 130 E N -0.789 119.409 120.200 -0.003 0.000 2.204 130 E HA 0.005 4.354 4.350 -0.000 0.000 0.194 130 E C 2.125 178.725 176.600 0.000 0.000 0.989 130 E CA 0.750 57.149 56.400 -0.001 0.000 0.824 130 E CB -0.182 29.515 29.700 -0.004 0.000 0.756 130 E HN 0.632 nan 8.360 nan 0.000 0.477 131 A N -0.111 122.709 122.820 0.001 0.000 1.968 131 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 131 A C 2.250 179.837 177.584 0.005 0.000 1.169 131 A CA 0.735 52.774 52.037 0.003 0.000 0.638 131 A CB -0.503 18.499 19.000 0.003 0.000 0.812 131 A HN 0.369 nan 8.150 nan 0.000 0.446 132 C N -0.764 118.540 119.300 0.006 0.000 2.453 132 C HA -0.021 4.438 4.460 -0.000 0.000 0.277 132 C C 2.519 177.513 174.990 0.006 0.000 1.262 132 C CA 0.842 59.865 59.018 0.008 0.000 1.718 132 C CB -1.250 26.496 27.740 0.010 0.000 2.031 132 C HN 0.640 nan 8.230 nan 0.000 0.480 133 I N 1.406 121.979 120.570 0.005 0.000 2.208 133 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 133 I C 2.718 178.837 176.117 0.003 0.000 1.097 133 I CA 1.787 63.089 61.300 0.004 0.000 1.363 133 I CB -0.455 37.547 38.000 0.003 0.000 1.051 133 I HN 0.315 nan 8.210 nan 0.000 0.413 134 A N 0.275 123.096 122.820 0.002 0.000 1.898 134 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 134 A C 2.159 179.744 177.584 0.002 0.000 1.181 134 A CA 1.601 53.639 52.037 0.002 0.000 0.620 134 A CB -0.576 18.425 19.000 0.002 0.000 0.819 134 A HN 0.454 nan 8.150 nan 0.000 0.442 135 E N -0.501 119.701 120.200 0.004 0.000 2.268 135 E HA -0.036 4.313 4.350 -0.000 0.000 0.195 135 E C 1.198 177.800 176.600 0.003 0.000 0.995 135 E CA 0.691 57.093 56.400 0.004 0.000 0.836 135 E CB -0.131 29.572 29.700 0.006 0.000 0.763 135 E HN 0.595 nan 8.360 nan 0.000 0.491 136 L N 0.227 121.452 121.223 0.003 0.000 2.640 136 L HA 0.144 4.484 4.340 -0.000 0.000 0.230 136 L C 0.277 177.148 176.870 0.001 0.000 1.123 136 L CA -0.313 54.528 54.840 0.003 0.000 0.900 136 L CB 0.014 42.075 42.059 0.004 0.000 1.146 136 L HN 0.085 nan 8.230 nan 0.000 0.484 137 N N 1.041 119.742 118.700 0.000 0.000 2.740 137 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 137 N C -0.650 174.859 175.510 -0.002 0.000 1.062 137 N CA 0.509 53.559 53.050 -0.001 0.000 0.704 137 N CB -1.164 37.322 38.487 -0.002 0.000 0.968 137 N HN 0.257 nan 8.380 nan 0.000 0.547 138 L N -0.140 121.082 121.223 -0.002 0.000 2.379 138 L HA 0.375 4.715 4.340 -0.000 0.000 0.269 138 L C 0.887 177.755 176.870 -0.004 0.000 1.084 138 L CA -0.939 53.900 54.840 -0.003 0.000 0.802 138 L CB 1.004 43.063 42.059 -0.000 0.000 1.175 138 L HN 0.241 nan 8.230 nan 0.000 0.448 139 N N 1.637 120.333 118.700 -0.007 0.000 2.419 139 N HA 0.600 5.340 4.740 -0.000 0.000 0.264 139 N C -1.099 174.408 175.510 -0.005 0.000 1.031 139 N CA -0.083 52.962 53.050 -0.007 0.000 0.951 139 N CB 1.221 39.701 38.487 -0.012 0.000 1.101 139 N HN 0.724 nan 8.380 nan 0.000 0.488 140 A N 2.206 125.025 122.820 -0.002 0.000 2.594 140 A HA 0.750 5.070 4.320 -0.000 0.000 0.291 140 A C -1.488 176.098 177.584 0.003 0.000 1.105 140 A CA -0.596 51.442 52.037 0.002 0.000 0.694 140 A CB 1.335 20.337 19.000 0.004 0.000 1.291 140 A HN 0.389 nan 8.150 nan 0.000 0.410 141 V N 1.032 120.950 119.914 0.007 0.000 2.709 141 V HA 0.629 4.749 4.120 -0.000 0.000 0.308 141 V C -0.094 176.007 176.094 0.012 0.000 1.062 141 V CA -0.724 61.581 62.300 0.008 0.000 0.901 141 V CB 1.853 33.682 31.823 0.009 0.000 1.003 141 V HN 0.948 nan 8.190 nan 0.000 0.425 142 R N 1.960 122.467 120.500 0.011 0.000 2.532 142 R HA 0.820 5.160 4.340 -0.000 0.000 0.295 142 R C -0.020 176.289 176.300 0.016 0.000 0.968 142 R CA 0.474 56.581 56.100 0.012 0.000 0.916 142 R CB 1.850 32.153 30.300 0.006 0.000 1.124 142 R HN 1.092 nan 8.270 nan 0.000 0.463 143 G N 2.251 111.065 108.800 0.022 0.000 2.351 143 G HA2 0.063 4.023 3.960 -0.000 0.000 0.279 143 G HA3 0.063 4.023 3.960 -0.000 0.000 0.279 143 G C -1.923 172.999 174.900 0.038 0.000 1.297 143 G CA -0.853 44.264 45.100 0.029 0.000 0.886 143 G HN 0.544 nan 8.290 nan 0.000 0.493 144 L N 1.017 122.266 121.223 0.043 0.000 2.477 144 L HA 0.633 4.973 4.340 -0.000 0.000 0.272 144 L C -0.010 176.873 176.870 0.022 0.000 1.157 144 L CA 0.030 54.895 54.840 0.042 0.000 0.889 144 L CB -0.201 41.893 42.059 0.059 0.000 1.158 144 L HN 0.368 nan 8.230 nan 0.000 0.473 145 I N 6.252 126.833 120.570 0.018 0.000 2.378 145 I HA 0.362 4.532 4.170 -0.000 0.000 0.291 145 I C -0.483 175.609 176.117 -0.041 0.000 0.992 145 I CA -0.952 60.352 61.300 0.006 0.000 1.154 145 I CB 1.819 39.842 38.000 0.038 0.000 1.315 145 I HN 0.484 nan 8.210 nan 0.000 0.448 146 V N 2.418 122.297 119.914 -0.058 0.000 2.547 146 V HA 0.689 4.809 4.120 -0.000 0.000 0.299 146 V C -0.083 176.059 176.094 0.080 0.000 1.040 146 V CA -0.269 61.983 62.300 -0.081 0.000 0.913 146 V CB 1.529 33.237 31.823 -0.191 0.000 0.992 146 V HN 0.688 nan 8.190 nan 0.000 0.449 147 S N 2.254 117.992 115.700 0.063 0.000 2.568 147 S HA 0.989 5.459 4.470 -0.000 0.000 0.302 147 S C 0.160 174.734 174.600 -0.043 0.000 1.082 147 S CA -0.109 58.143 58.200 0.086 0.000 1.009 147 S CB 1.741 64.957 63.200 0.026 0.000 1.069 147 S HN 1.559 nan 8.310 nan 0.000 0.500 148 G N -0.028 108.730 108.800 -0.069 0.000 2.660 148 G HA2 0.499 4.459 3.960 -0.000 0.000 0.290 148 G HA3 0.499 4.459 3.960 -0.000 0.000 0.290 148 G C -1.492 173.388 174.900 -0.032 0.000 1.432 148 G CA -0.611 44.312 45.100 -0.295 0.000 0.807 148 G HN 0.502 nan 8.290 nan 0.000 0.485 149 D N 0.382 120.758 120.400 -0.039 0.000 2.434 149 D HA 0.488 5.128 4.640 -0.000 0.000 0.232 149 D C 0.572 176.903 176.300 0.051 0.000 1.166 149 D CA 0.446 54.451 54.000 0.008 0.000 0.830 149 D CB 0.642 41.431 40.800 -0.018 0.000 0.960 149 D HN 0.637 nan 8.370 nan 0.000 0.497 150 A N 0.273 123.152 122.820 0.099 0.000 2.393 150 A HA 0.484 4.804 4.320 -0.000 0.000 0.306 150 A C -0.962 176.708 177.584 0.143 0.000 1.050 150 A CA -0.766 51.347 52.037 0.127 0.000 0.724 150 A CB 0.973 20.053 19.000 0.133 0.000 1.248 150 A HN 0.127 nan 8.150 nan 0.000 0.424 151 F N 4.088 124.036 119.950 -0.003 0.000 2.472 151 F HA 0.420 4.947 4.527 -0.000 0.000 0.364 151 F C -0.060 175.733 175.800 -0.012 0.000 1.090 151 F CA -0.493 57.483 58.000 -0.040 0.000 1.188 151 F CB 0.420 39.364 39.000 -0.094 0.000 1.105 151 F HN 0.374 nan 8.300 nan 0.000 0.536 152 I N 6.312 126.518 120.570 -0.608 0.000 2.396 152 I HA 0.074 4.244 4.170 -0.000 0.000 0.289 152 I C 0.150 175.995 176.117 -0.452 0.000 1.056 152 I CA 0.015 61.079 61.300 -0.394 0.000 1.365 152 I CB 0.611 38.425 38.000 -0.310 0.000 1.407 152 I HN 0.698 nan 8.210 nan 0.000 0.509 153 N N 4.726 123.335 118.700 -0.151 0.000 2.646 153 N HA 0.305 5.045 4.740 -0.000 0.000 0.303 153 N C 0.583 176.095 175.510 0.004 0.000 1.921 153 N CA 0.138 53.182 53.050 -0.011 0.000 0.872 153 N CB 0.531 39.085 38.487 0.112 0.000 1.327 153 N HN 0.930 nan 8.380 nan 0.000 0.492 154 G N 0.995 109.781 108.800 -0.024 0.000 2.575 154 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.267 154 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.267 154 G C 0.126 175.022 174.900 -0.006 0.000 1.264 154 G CA 0.161 45.257 45.100 -0.007 0.000 0.935 154 G HN 0.971 nan 8.290 nan 0.000 0.568 155 S N -3.387 112.314 115.700 0.003 0.000 3.525 155 S HA -0.278 4.192 4.470 -0.000 0.000 0.629 155 S C 1.798 176.396 174.600 -0.003 0.000 2.621 155 S CA 2.575 60.777 58.200 0.002 0.000 3.752 155 S CB -1.338 61.865 63.200 0.005 0.000 0.260 155 S HN 2.176 nan 8.310 nan 0.000 1.214 156 V N 2.370 122.283 119.914 -0.002 0.000 2.407 156 V HA -0.037 4.082 4.120 -0.000 0.000 0.248 156 V C 2.771 178.863 176.094 -0.003 0.000 1.055 156 V CA 2.807 65.104 62.300 -0.004 0.000 1.049 156 V CB -1.740 30.082 31.823 -0.001 0.000 0.662 156 V HN 1.019 nan 8.190 nan 0.000 0.455 157 G N -0.106 108.694 108.800 -0.001 0.000 2.440 157 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 157 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 157 G C 1.573 176.451 174.900 -0.037 0.000 1.154 157 G CA 1.269 46.367 45.100 -0.003 0.000 0.767 157 G HN 0.456 nan 8.290 nan 0.000 0.552 158 L N 1.182 122.379 121.223 -0.043 0.000 2.109 158 L HA 0.304 4.644 4.340 -0.000 0.000 0.207 158 L C 3.011 179.866 176.870 -0.025 0.000 1.086 158 L CA 1.871 56.679 54.840 -0.053 0.000 0.760 158 L CB -0.673 41.360 42.059 -0.043 0.000 0.910 158 L HN 0.224 nan 8.230 nan 0.000 0.437 159 A N -0.490 122.322 122.820 -0.012 0.000 1.902 159 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 159 A C 2.449 180.040 177.584 0.011 0.000 1.181 159 A CA 1.951 53.989 52.037 0.001 0.000 0.623 159 A CB -0.582 18.415 19.000 -0.005 0.000 0.818 159 A HN 0.488 nan 8.150 nan 0.000 0.443 160 K N -0.376 120.022 120.400 -0.004 0.000 2.097 160 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 160 K C 1.762 178.395 176.600 0.054 0.000 1.050 160 K CA 1.393 57.676 56.287 -0.007 0.000 0.938 160 K CB -0.275 32.230 32.500 0.008 0.000 0.718 160 K HN 0.508 nan 8.250 nan 0.000 0.442 161 I N 0.522 121.119 120.570 0.045 0.000 2.315 161 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 161 I C 2.398 178.592 176.117 0.128 0.000 1.117 161 I CA 1.088 62.443 61.300 0.091 0.000 1.404 161 I CB -0.131 37.806 38.000 -0.105 0.000 1.071 161 I HN 0.166 nan 8.210 nan 0.000 0.419 162 R N -0.523 120.016 120.500 0.064 0.000 2.092 162 R HA -0.181 4.159 4.340 -0.000 0.000 0.231 162 R C 2.434 178.757 176.300 0.038 0.000 1.119 162 R CA 1.079 57.211 56.100 0.053 0.000 0.970 162 R CB -0.501 29.816 30.300 0.028 0.000 0.864 162 R HN 0.489 nan 8.270 nan 0.000 0.440 163 H N 1.191 120.223 119.070 -0.063 0.000 2.299 163 H HA -0.039 4.517 4.556 -0.000 0.000 0.302 163 H C 1.292 176.497 175.328 -0.204 0.000 1.078 163 H CA 1.511 57.489 56.048 -0.116 0.000 1.323 163 H CB 0.103 29.790 29.762 -0.126 0.000 1.381 163 H HN 0.108 nan 8.280 nan 0.000 0.498 164 N N -0.021 118.637 118.700 -0.070 0.000 2.354 164 N HA -0.077 4.663 4.740 -0.000 0.000 0.179 164 N C -0.165 174.846 175.510 -0.832 0.000 1.021 164 N CA 0.676 53.416 53.050 -0.516 0.000 0.887 164 N CB 0.187 38.259 38.487 -0.692 0.000 0.974 164 N HN 0.238 nan 8.380 nan 0.000 0.437 165 F N 0.327 120.275 119.950 -0.005 0.000 2.593 165 F HA 0.318 4.845 4.527 -0.000 0.000 0.336 165 F C -1.711 174.084 175.800 -0.008 0.000 1.491 165 F CA -1.539 56.470 58.000 0.014 0.000 1.114 165 F CB 1.606 40.645 39.000 0.066 0.000 1.468 165 F HN -0.139 nan 8.300 nan 0.000 0.579 166 P HA -0.206 nan 4.420 nan 0.000 0.220 166 P C 0.732 178.065 177.300 0.054 0.000 1.144 166 P CA 1.462 64.581 63.100 0.031 0.000 0.800 166 P CB 0.444 32.127 31.700 -0.028 0.000 0.772 167 Q N -0.844 119.006 119.800 0.084 0.000 2.319 167 Q HA 0.239 4.578 4.340 -0.000 0.000 0.202 167 Q C 0.856 176.906 176.000 0.084 0.000 0.896 167 Q CA -0.164 55.682 55.803 0.072 0.000 0.942 167 Q CB 0.223 29.002 28.738 0.068 0.000 1.083 167 Q HN 0.172 nan 8.270 nan 0.000 0.510 168 A N 1.818 124.706 122.820 0.113 0.000 2.520 168 A HA 0.131 4.451 4.320 -0.000 0.000 0.245 168 A C 1.239 178.848 177.584 0.042 0.000 1.072 168 A CA -0.033 52.049 52.037 0.076 0.000 0.761 168 A CB -0.223 18.820 19.000 0.071 0.000 1.004 168 A HN 0.476 nan 8.150 nan 0.000 0.499 169 I N -0.450 120.138 120.570 0.030 0.000 3.603 169 I HA 0.548 4.717 4.170 -0.000 0.000 0.297 169 I C 0.614 176.740 176.117 0.015 0.000 1.269 169 I CA 0.675 61.988 61.300 0.022 0.000 1.361 169 I CB -0.031 37.982 38.000 0.022 0.000 1.063 169 I HN 0.635 nan 8.210 nan 0.000 0.448 170 A N 0.341 123.167 122.820 0.011 0.000 2.583 170 A HA 0.700 5.019 4.320 -0.000 0.000 0.292 170 A C -1.542 176.039 177.584 -0.004 0.000 1.045 170 A CA -0.365 51.675 52.037 0.006 0.000 0.672 170 A CB 1.589 20.602 19.000 0.020 0.000 1.283 170 A HN 0.098 nan 8.150 nan 0.000 0.419 171 V N 0.845 120.752 119.914 -0.013 0.000 2.789 171 V HA 0.912 5.032 4.120 -0.000 0.000 0.311 171 V C -0.781 175.318 176.094 0.009 0.000 1.073 171 V CA 0.238 62.531 62.300 -0.012 0.000 0.921 171 V CB 1.888 33.660 31.823 -0.085 0.000 1.009 171 V HN 1.618 nan 8.190 nan 0.000 0.426 172 E N 5.197 125.428 120.200 0.052 0.000 2.166 172 E HA 0.507 4.857 4.350 -0.000 0.000 0.223 172 E C -0.609 176.041 176.600 0.083 0.000 1.174 172 E CA -0.555 55.880 56.400 0.060 0.000 0.901 172 E CB 0.996 30.737 29.700 0.069 0.000 1.893 172 E HN 0.418 nan 8.360 nan 0.000 0.487 173 M N -0.590 119.053 119.600 0.071 0.000 2.327 173 M HA 0.378 4.858 4.480 -0.000 0.000 0.365 173 M C -0.181 176.146 176.300 0.044 0.000 0.992 173 M CA 0.232 55.571 55.300 0.064 0.000 0.985 173 M CB 0.766 33.406 32.600 0.066 0.000 1.673 173 M HN 0.464 nan 8.290 nan 0.000 0.586 174 E N 0.141 120.360 120.200 0.032 0.000 2.489 174 E HA 0.324 4.674 4.350 -0.000 0.000 0.208 174 E C 1.821 178.401 176.600 -0.033 0.000 0.814 174 E CA 0.639 57.043 56.400 0.008 0.000 1.348 174 E CB 0.030 29.737 29.700 0.012 0.000 1.334 174 E HN 0.280 nan 8.360 nan 0.000 0.672 175 A N 0.879 123.680 122.820 -0.032 0.000 1.882 175 A HA -0.321 3.999 4.320 -0.000 0.000 0.220 175 A C 2.257 179.714 177.584 -0.212 0.000 1.253 175 A CA 2.811 54.801 52.037 -0.079 0.000 0.664 175 A CB -1.445 17.543 19.000 -0.021 0.000 0.838 175 A HN 0.288 nan 8.150 nan 0.000 0.460 176 T N 0.050 114.460 114.554 -0.239 0.000 2.833 176 T HA 0.052 4.402 4.350 -0.000 0.000 0.269 176 T C 2.131 176.531 174.700 -0.501 0.000 1.054 176 T CA 1.552 63.363 62.100 -0.481 0.000 1.135 176 T CB -0.472 67.961 68.868 -0.726 0.000 0.869 176 T HN 0.679 nan 8.240 nan 0.000 0.466 177 A N 1.320 124.033 122.820 -0.179 0.000 1.877 177 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 177 A C 2.278 179.733 177.584 -0.215 0.000 1.186 177 A CA 1.151 53.144 52.037 -0.074 0.000 0.620 177 A CB -0.748 18.250 19.000 -0.002 0.000 0.822 177 A HN 0.507 nan 8.150 nan 0.000 0.443 178 I N -0.183 120.247 120.570 -0.235 0.000 2.179 178 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 178 I C 3.000 178.852 176.117 -0.442 0.000 1.088 178 I CA 1.095 62.243 61.300 -0.254 0.000 1.357 178 I CB -0.395 37.489 38.000 -0.193 0.000 1.051 178 I HN 0.358 nan 8.210 nan 0.000 0.409 179 A N -0.068 122.293 122.820 -0.764 0.000 1.908 179 A HA -0.325 3.995 4.320 -0.000 0.000 0.218 179 A C 2.226 179.298 177.584 -0.853 0.000 1.181 179 A CA 2.183 53.483 52.037 -1.227 0.000 0.627 179 A CB -1.272 16.936 19.000 -1.320 0.000 0.818 179 A HN 0.592 nan 8.150 nan 0.000 0.445 180 H N -0.947 117.426 119.070 -1.161 0.000 2.319 180 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 180 H C 1.962 177.117 175.328 -0.287 0.000 1.092 180 H CA 1.547 56.957 56.048 -1.064 0.000 1.302 180 H CB 0.075 29.411 29.762 -0.711 0.000 1.373 180 H HN 0.215 nan 8.280 nan 0.000 0.497 181 V N -0.086 119.794 119.914 -0.057 0.000 2.358 181 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 181 V C 2.811 179.042 176.094 0.228 0.000 1.047 181 V CA 1.582 63.940 62.300 0.096 0.000 1.035 181 V CB -0.540 31.302 31.823 0.032 0.000 0.658 181 V HN 0.685 nan 8.190 nan 0.000 0.452 182 C N -0.507 118.845 119.300 0.086 0.000 2.425 182 C HA -0.195 4.265 4.460 -0.000 0.000 0.277 182 C C 2.740 177.878 174.990 0.247 0.000 1.280 182 C CA 1.509 60.626 59.018 0.166 0.000 1.744 182 C CB -1.217 26.595 27.740 0.119 0.000 1.989 182 C HN 0.786 nan 8.230 nan 0.000 0.491 183 H N 1.466 120.621 119.070 0.141 0.000 2.319 183 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 183 H C 1.882 177.313 175.328 0.171 0.000 1.092 183 H CA 2.211 58.391 56.048 0.220 0.000 1.302 183 H CB -0.271 29.697 29.762 0.343 0.000 1.373 183 H HN 0.350 nan 8.280 nan 0.000 0.497 184 N N -0.564 118.266 118.700 0.216 0.000 2.364 184 N HA -0.102 4.638 4.740 -0.000 0.000 0.183 184 N C 0.540 175.914 175.510 -0.226 0.000 1.022 184 N CA 0.926 53.974 53.050 -0.003 0.000 0.883 184 N CB -0.120 38.360 38.487 -0.011 0.000 0.965 184 N HN 0.372 nan 8.380 nan 0.000 0.438 185 F N -0.369 119.595 119.950 0.024 0.000 2.695 185 F HA 0.223 4.749 4.527 -0.000 0.000 0.303 185 F C 0.725 176.524 175.800 -0.001 0.000 1.091 185 F CA -0.401 57.606 58.000 0.010 0.000 1.300 185 F CB -0.167 38.844 39.000 0.017 0.000 1.071 185 F HN -0.097 nan 8.300 nan 0.000 0.578 186 N N 0.611 119.369 118.700 0.097 0.000 2.754 186 N HA -0.183 4.557 4.740 -0.000 0.000 0.248 186 N C -1.283 174.292 175.510 0.107 0.000 1.093 186 N CA 0.328 53.408 53.050 0.051 0.000 0.699 186 N CB -1.193 37.306 38.487 0.020 0.000 1.016 186 N HN -0.016 nan 8.380 nan 0.000 0.552 187 V N 1.337 121.346 119.914 0.159 0.000 2.435 187 V HA 0.545 4.665 4.120 -0.000 0.000 0.290 187 V C -1.713 174.491 176.094 0.184 0.000 1.030 187 V CA -1.312 61.075 62.300 0.146 0.000 0.881 187 V CB 1.710 33.612 31.823 0.132 0.000 0.983 187 V HN 0.119 nan 8.190 nan 0.000 0.445 188 P HA 0.330 nan 4.420 nan 0.000 0.271 188 P C -1.030 176.375 177.300 0.175 0.000 1.218 188 P CA 0.064 63.237 63.100 0.121 0.000 0.780 188 P CB 0.709 32.430 31.700 0.035 0.000 0.901 189 F N 0.754 120.732 119.950 0.047 0.000 2.664 189 F HA 0.808 5.335 4.527 -0.000 0.000 0.317 189 F C -1.894 173.926 175.800 0.034 0.000 1.108 189 F CA -1.386 56.635 58.000 0.035 0.000 0.957 189 F CB 1.343 40.363 39.000 0.034 0.000 1.365 189 F HN 0.275 nan 8.300 nan 0.000 0.475 190 V N 1.782 121.698 119.914 0.002 0.000 3.000 190 V HA 0.656 4.776 4.120 -0.000 0.000 0.300 190 V C -1.854 174.352 176.094 0.186 0.000 1.251 190 V CA -0.675 61.569 62.300 -0.094 0.000 0.972 190 V CB 2.314 34.075 31.823 -0.104 0.000 1.065 190 V HN 0.913 nan 8.190 nan 0.000 0.431 191 V N 6.022 126.048 119.914 0.186 0.000 2.427 191 V HA 0.637 4.757 4.120 -0.000 0.000 0.286 191 V C -0.423 175.725 176.094 0.090 0.000 1.034 191 V CA -0.433 61.967 62.300 0.166 0.000 0.893 191 V CB 1.702 33.632 31.823 0.179 0.000 0.982 191 V HN 0.654 nan 8.190 nan 0.000 0.452 192 V N 6.110 126.070 119.914 0.076 0.000 2.439 192 V HA 0.490 4.610 4.120 -0.000 0.000 0.277 192 V C -0.043 176.085 176.094 0.056 0.000 1.008 192 V CA -0.575 61.757 62.300 0.054 0.000 0.846 192 V CB 1.091 32.940 31.823 0.042 0.000 1.031 192 V HN 0.859 nan 8.190 nan 0.000 0.441 193 R N 2.112 122.646 120.500 0.057 0.000 2.873 193 R HA 0.934 5.274 4.340 -0.000 0.000 0.264 193 R C -0.455 175.877 176.300 0.053 0.000 1.026 193 R CA -0.654 55.483 56.100 0.062 0.000 1.002 193 R CB 2.458 32.803 30.300 0.074 0.000 1.174 193 R HN 0.680 nan 8.270 nan 0.000 0.488 194 A N 1.571 124.426 122.820 0.059 0.000 2.355 194 A HA 0.543 4.863 4.320 -0.000 0.000 0.324 194 A C -0.311 177.311 177.584 0.063 0.000 1.117 194 A CA -0.784 51.281 52.037 0.047 0.000 0.785 194 A CB 0.782 19.805 19.000 0.037 0.000 1.254 194 A HN 0.620 nan 8.150 nan 0.000 0.453 195 I N 2.308 122.904 120.570 0.044 0.000 2.471 195 I HA 0.103 4.273 4.170 -0.000 0.000 0.286 195 I C 1.243 177.402 176.117 0.070 0.000 1.079 195 I CA 0.235 61.568 61.300 0.056 0.000 1.398 195 I CB 1.467 39.479 38.000 0.020 0.000 1.403 195 I HN 0.829 nan 8.210 nan 0.000 0.530 196 S N 2.904 118.698 115.700 0.157 0.000 2.512 196 S HA 0.208 4.678 4.470 -0.000 0.000 0.216 196 S C -0.113 174.664 174.600 0.295 0.000 1.006 196 S CA -0.240 58.094 58.200 0.223 0.000 0.915 196 S CB -0.152 63.215 63.200 0.278 0.000 0.824 196 S HN 0.846 nan 8.310 nan 0.000 0.497 197 D N -0.833 119.706 120.400 0.231 0.000 2.764 197 D HA 0.312 4.952 4.640 -0.000 0.000 0.293 197 D C -0.383 175.984 176.300 0.112 0.000 1.287 197 D CA -0.537 53.594 54.000 0.219 0.000 0.768 197 D CB 1.167 42.168 40.800 0.335 0.000 1.288 197 D HN 0.231 nan 8.370 nan 0.000 0.426 198 V N -2.678 117.285 119.914 0.082 0.000 2.982 198 V HA 0.722 4.842 4.120 -0.000 0.000 0.368 198 V C 1.289 177.385 176.094 0.003 0.000 1.350 198 V CA 0.119 62.438 62.300 0.033 0.000 1.251 198 V CB -0.392 31.447 31.823 0.026 0.000 1.284 198 V HN 1.494 nan 8.190 nan 0.000 0.533 199 A N 0.829 123.632 122.820 -0.029 0.000 2.790 199 A HA -0.267 4.053 4.320 -0.000 0.000 0.277 199 A C 0.680 178.226 177.584 -0.063 0.000 1.435 199 A CA 1.765 53.729 52.037 -0.122 0.000 0.877 199 A CB -2.257 16.653 19.000 -0.151 0.000 1.007 199 A HN 1.090 nan 8.150 nan 0.000 0.613 200 D N -1.603 118.804 120.400 0.012 0.000 2.496 200 D HA 0.293 4.933 4.640 -0.000 0.000 0.283 200 D C 1.129 177.479 176.300 0.083 0.000 1.214 200 D CA 0.205 54.225 54.000 0.035 0.000 1.089 200 D CB -0.285 40.542 40.800 0.045 0.000 1.141 200 D HN 0.317 nan 8.370 nan 0.000 0.580 201 Q N -1.197 118.658 119.800 0.092 0.000 2.437 201 Q HA -0.098 4.242 4.340 -0.000 0.000 0.210 201 Q C 1.069 177.214 176.000 0.242 0.000 0.972 201 Q CA 0.967 56.848 55.803 0.130 0.000 0.903 201 Q CB -0.036 28.759 28.738 0.094 0.000 0.967 201 Q HN 0.508 nan 8.270 nan 0.000 0.486 202 Q N -0.505 119.428 119.800 0.220 0.000 2.198 202 Q HA 0.064 4.404 4.340 -0.000 0.000 0.209 202 Q C 1.639 177.785 176.000 0.243 0.000 0.848 202 Q CA 0.094 56.028 55.803 0.217 0.000 0.974 202 Q CB 0.726 29.533 28.738 0.115 0.000 1.115 202 Q HN 0.273 nan 8.270 nan 0.000 0.494 203 S N 0.632 116.542 115.700 0.350 0.000 2.419 203 S HA -0.219 4.251 4.470 -0.000 0.000 0.233 203 S C 1.898 176.864 174.600 0.610 0.000 1.016 203 S CA 1.385 59.825 58.200 0.400 0.000 0.974 203 S CB -0.436 62.905 63.200 0.235 0.000 0.786 203 S HN 0.584 nan 8.310 nan 0.000 0.492 204 H N 2.369 121.689 119.070 0.417 0.000 2.357 204 H HA 0.111 4.667 4.556 -0.000 0.000 0.301 204 H C 2.118 177.559 175.328 0.189 0.000 1.082 204 H CA 1.299 57.489 56.048 0.237 0.000 1.342 204 H CB -1.074 28.740 29.762 0.086 0.000 1.389 204 H HN 0.421 nan 8.280 nan 0.000 0.511 205 L N 0.454 121.419 121.223 -0.429 0.000 2.017 205 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 205 L C 2.943 179.775 176.870 -0.064 0.000 1.073 205 L CA 1.444 56.111 54.840 -0.289 0.000 0.745 205 L CB -0.689 41.169 42.059 -0.335 0.000 0.894 205 L HN 0.297 nan 8.230 nan 0.000 0.432 206 S N -0.100 115.650 115.700 0.084 0.000 2.370 206 S HA -0.239 4.231 4.470 -0.000 0.000 0.226 206 S C 2.004 176.755 174.600 0.252 0.000 1.033 206 S CA 1.309 59.651 58.200 0.237 0.000 1.011 206 S CB -0.387 63.025 63.200 0.353 0.000 0.852 206 S HN 0.374 nan 8.310 nan 0.000 0.457 207 F N 2.085 122.142 119.950 0.177 0.000 2.134 207 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 207 F C 2.069 177.888 175.800 0.032 0.000 1.097 207 F CA 2.003 60.101 58.000 0.164 0.000 1.264 207 F CB -0.328 38.792 39.000 0.199 0.000 1.001 207 F HN 0.221 nan 8.300 nan 0.000 0.479 208 D N 0.303 120.714 120.400 0.018 0.000 2.097 208 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 208 D C 2.106 178.254 176.300 -0.254 0.000 0.989 208 D CA 1.687 55.619 54.000 -0.114 0.000 0.827 208 D CB -0.378 40.380 40.800 -0.069 0.000 0.966 208 D HN 0.493 nan 8.370 nan 0.000 0.456 209 E N -1.044 118.946 120.200 -0.350 0.000 2.216 209 E HA -0.052 4.298 4.350 -0.000 0.000 0.192 209 E C 0.898 177.024 176.600 -0.790 0.000 0.988 209 E CA 0.489 56.505 56.400 -0.640 0.000 0.834 209 E CB 0.104 29.237 29.700 -0.944 0.000 0.772 209 E HN 0.276 nan 8.360 nan 0.000 0.479 210 F N -0.418 119.460 119.950 -0.121 0.000 2.688 210 F HA 0.146 4.673 4.527 -0.000 0.000 0.310 210 F C 1.288 176.970 175.800 -0.197 0.000 1.098 210 F CA -0.389 57.540 58.000 -0.117 0.000 1.228 210 F CB 0.172 39.143 39.000 -0.048 0.000 1.042 210 F HN -0.031 nan 8.300 nan 0.000 0.557 211 L N 1.506 122.563 121.223 -0.277 0.000 2.012 211 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 211 L C 2.377 179.150 176.870 -0.161 0.000 1.073 211 L CA 2.273 56.864 54.840 -0.416 0.000 0.748 211 L CB -0.994 40.622 42.059 -0.738 0.000 0.891 211 L HN 0.095 nan 8.230 nan 0.000 0.431 212 A N -1.011 121.737 122.820 -0.120 0.000 1.883 212 A HA -0.159 4.160 4.320 -0.000 0.000 0.217 212 A C 2.278 179.858 177.584 -0.006 0.000 1.186 212 A CA 2.167 54.171 52.037 -0.055 0.000 0.624 212 A CB -1.210 17.759 19.000 -0.053 0.000 0.822 212 A HN 0.337 nan 8.150 nan 0.000 0.444 213 V N -0.189 119.749 119.914 0.039 0.000 2.343 213 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 213 V C 3.050 179.169 176.094 0.041 0.000 1.051 213 V CA 1.973 64.312 62.300 0.065 0.000 1.036 213 V CB -1.241 30.667 31.823 0.141 0.000 0.654 213 V HN 0.633 nan 8.190 nan 0.000 0.451 214 A N 0.028 122.873 122.820 0.043 0.000 1.877 214 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 214 A C 2.454 180.057 177.584 0.032 0.000 1.186 214 A CA 2.081 54.142 52.037 0.039 0.000 0.620 214 A CB -0.886 18.151 19.000 0.061 0.000 0.822 214 A HN 0.569 nan 8.150 nan 0.000 0.443 215 A N -0.262 122.569 122.820 0.018 0.000 1.908 215 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 215 A C 2.192 179.786 177.584 0.017 0.000 1.181 215 A CA 2.095 54.144 52.037 0.020 0.000 0.627 215 A CB -0.461 18.542 19.000 0.005 0.000 0.818 215 A HN 0.486 nan 8.150 nan 0.000 0.445 216 K N -1.040 119.367 120.400 0.011 0.000 2.025 216 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 216 K C 2.173 178.780 176.600 0.012 0.000 1.049 216 K CA 1.476 57.768 56.287 0.009 0.000 0.933 216 K CB -0.245 32.260 32.500 0.007 0.000 0.714 216 K HN 0.389 nan 8.250 nan 0.000 0.438 217 Q N 0.690 120.499 119.800 0.015 0.000 2.030 217 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 217 Q C 2.234 178.245 176.000 0.018 0.000 0.986 217 Q CA 2.117 57.928 55.803 0.013 0.000 0.843 217 Q CB -0.551 28.194 28.738 0.011 0.000 0.904 217 Q HN 0.508 nan 8.270 nan 0.000 0.420 218 S N -0.387 115.329 115.700 0.025 0.000 2.382 218 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 218 S C 2.190 176.806 174.600 0.027 0.000 1.027 218 S CA 1.496 59.714 58.200 0.031 0.000 0.991 218 S CB -0.419 62.807 63.200 0.043 0.000 0.823 218 S HN 0.262 nan 8.310 nan 0.000 0.469 219 S N 1.537 117.252 115.700 0.024 0.000 2.368 219 S HA 0.027 4.496 4.470 -0.000 0.000 0.225 219 S C 1.853 176.462 174.600 0.015 0.000 1.030 219 S CA 1.291 59.502 58.200 0.019 0.000 0.999 219 S CB -0.686 62.521 63.200 0.012 0.000 0.844 219 S HN 0.586 nan 8.310 nan 0.000 0.459 220 L N 0.635 121.866 121.223 0.013 0.000 2.046 220 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 220 L C 2.853 179.732 176.870 0.014 0.000 1.077 220 L CA 1.081 55.928 54.840 0.011 0.000 0.747 220 L CB -0.480 41.584 42.059 0.009 0.000 0.896 220 L HN 0.363 nan 8.230 nan 0.000 0.432 221 M N -0.425 119.185 119.600 0.016 0.000 2.108 221 M HA -0.179 4.301 4.480 -0.000 0.000 0.261 221 M C 2.323 178.635 176.300 0.020 0.000 1.066 221 M CA 1.626 56.936 55.300 0.017 0.000 1.107 221 M CB -0.754 31.857 32.600 0.019 0.000 1.356 221 M HN 0.081 nan 8.290 nan 0.000 0.406 222 V N -0.448 119.480 119.914 0.023 0.000 2.427 222 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 222 V C 2.266 178.374 176.094 0.023 0.000 1.051 222 V CA 1.640 63.955 62.300 0.025 0.000 1.048 222 V CB -0.686 31.154 31.823 0.029 0.000 0.666 222 V HN 0.489 nan 8.190 nan 0.000 0.456 223 E N 0.093 120.306 120.200 0.020 0.000 2.051 223 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 223 E C 2.423 179.037 176.600 0.024 0.000 0.991 223 E CA 1.642 58.054 56.400 0.021 0.000 0.799 223 E CB -0.085 29.624 29.700 0.016 0.000 0.748 223 E HN 0.572 nan 8.360 nan 0.000 0.449 224 S N 0.728 116.440 115.700 0.021 0.000 2.382 224 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 224 S C 1.825 176.439 174.600 0.024 0.000 1.027 224 S CA 0.670 58.884 58.200 0.023 0.000 0.991 224 S CB -0.210 63.000 63.200 0.018 0.000 0.823 224 S HN 0.190 nan 8.310 nan 0.000 0.469 225 L N 1.828 123.063 121.223 0.020 0.000 2.083 225 L HA -0.005 4.335 4.340 -0.000 0.000 0.209 225 L C 2.162 179.042 176.870 0.015 0.000 1.083 225 L CA 1.429 56.278 54.840 0.016 0.000 0.752 225 L CB -0.696 41.372 42.059 0.015 0.000 0.899 225 L HN 0.109 nan 8.230 nan 0.000 0.433 226 V N -0.462 119.463 119.914 0.019 0.000 2.295 226 V HA -0.332 3.788 4.120 -0.000 0.000 0.246 226 V C 2.608 178.714 176.094 0.019 0.000 1.049 226 V CA 1.920 64.229 62.300 0.016 0.000 1.024 226 V CB -0.614 31.223 31.823 0.022 0.000 0.648 226 V HN 0.591 nan 8.190 nan 0.000 0.447 227 Q N 0.720 120.547 119.800 0.046 0.000 2.084 227 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 227 Q C 2.193 178.245 176.000 0.087 0.000 0.978 227 Q CA 2.246 58.106 55.803 0.096 0.000 0.844 227 Q CB -0.418 28.376 28.738 0.093 0.000 0.898 227 Q HN 0.609 nan 8.270 nan 0.000 0.426 228 K N -0.604 119.824 120.400 0.047 0.000 2.097 228 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 228 K C 1.900 178.505 176.600 0.007 0.000 1.050 228 K CA 1.111 57.419 56.287 0.035 0.000 0.938 228 K CB -0.095 32.419 32.500 0.023 0.000 0.718 228 K HN 0.304 nan 8.250 nan 0.000 0.442 229 L N 0.101 121.317 121.223 -0.012 0.000 2.156 229 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 229 L C 2.453 179.272 176.870 -0.085 0.000 1.095 229 L CA 0.980 55.799 54.840 -0.035 0.000 0.770 229 L CB -0.322 41.720 42.059 -0.029 0.000 0.914 229 L HN 0.251 nan 8.230 nan 0.000 0.439 230 A N -0.950 121.785 122.820 -0.142 0.000 1.975 230 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 230 A C 0.876 178.091 177.584 -0.615 0.000 1.170 230 A CA 0.938 52.751 52.037 -0.373 0.000 0.656 230 A CB -0.386 18.349 19.000 -0.442 0.000 0.821 230 A HN 0.544 nan 8.150 nan 0.000 0.449 231 H N -1.538 117.534 119.070 0.004 0.000 2.790 231 H HA 0.460 5.016 4.556 -0.000 0.000 0.232 231 H C 0.929 176.259 175.328 0.003 0.000 1.313 231 H CA -0.118 55.932 56.048 0.003 0.000 1.011 231 H CB 0.061 29.825 29.762 0.003 0.000 2.105 231 H HN 0.648 nan 8.280 nan 0.000 0.580 232 G N 0.000 108.832 108.800 0.053 0.000 5.446 232 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 232 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 232 G CA 0.000 45.124 45.100 0.039 0.000 0.502 232 G HN 0.000 nan 8.290 nan 0.000 0.925