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 2uvo_1_F DATA FIRST_RESID 2 DATA SEQUENCE RcGEQGSNME cPNNLccSQY GYcGMGGDYc GKGcQNGAcW TSKRcGSQAG DATA SEQUENCE GATcTNNQcc SQYGYcGFGA EYcGAGcQGG PcRADIKcGS QAGGKLcPNN DATA SEQUENCE LccSQWGFcG LGSEFcGGGc QSGAcSTDKP cGKDAGGRVc TNNYccSKWG DATA SEQUENCE ScGIGPGYcG AGcQSGGcDG 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.226 176.300 -0.123 0.000 0.893 2 R CA 0.000 55.973 56.100 -0.212 0.000 0.921 2 R CB 0.000 30.149 30.300 -0.252 0.000 0.687 3 c N -0.843 117.688 118.600 -0.115 0.000 2.328 3 c HA 0.934 5.504 4.570 -0.000 0.000 0.378 3 c C 1.329 175.391 174.090 -0.046 0.000 1.249 3 c CA 0.638 56.935 56.329 -0.053 0.000 2.204 3 c CB 0.402 42.899 42.510 -0.021 0.000 2.218 3 c HN 1.181 nan 8.230 nan 0.000 0.564 4 G N 0.251 109.035 108.800 -0.026 0.000 2.564 4 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.273 4 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.273 4 G C 0.857 175.742 174.900 -0.025 0.000 1.242 4 G CA 0.738 45.825 45.100 -0.022 0.000 0.951 4 G HN 1.141 nan 8.290 nan 0.000 0.564 5 E N -0.015 120.172 120.200 -0.023 0.000 2.160 5 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 5 E C 2.506 179.094 176.600 -0.020 0.000 0.991 5 E CA 2.230 58.619 56.400 -0.018 0.000 0.810 5 E CB -0.186 29.504 29.700 -0.016 0.000 0.742 5 E HN 0.553 nan 8.360 nan 0.000 0.466 6 Q N -1.097 118.686 119.800 -0.028 0.000 2.435 6 Q HA 0.073 4.413 4.340 -0.000 0.000 0.207 6 Q C 0.866 176.837 176.000 -0.049 0.000 0.956 6 Q CA 1.076 56.857 55.803 -0.036 0.000 0.917 6 Q CB 0.512 29.219 28.738 -0.052 0.000 0.997 6 Q HN 0.209 nan 8.270 nan 0.000 0.497 7 G N -1.144 107.629 108.800 -0.046 0.000 4.849 7 G HA2 0.306 4.266 3.960 -0.000 0.000 0.247 7 G HA3 0.306 4.266 3.960 -0.000 0.000 0.247 7 G C -0.520 174.364 174.900 -0.025 0.000 1.128 7 G CA -0.456 44.619 45.100 -0.042 0.000 0.864 7 G HN -0.027 nan 8.290 nan 0.000 0.567 8 S N 1.270 116.960 115.700 -0.017 0.000 3.614 8 S HA -0.228 4.242 4.470 -0.000 0.000 0.360 8 S C 1.166 175.761 174.600 -0.008 0.000 1.023 8 S CA 0.800 58.995 58.200 -0.009 0.000 1.114 8 S CB -1.232 61.965 63.200 -0.004 0.000 0.907 8 S HN 0.949 nan 8.310 nan 0.000 0.470 9 N N -2.338 116.356 118.700 -0.011 0.000 2.741 9 N HA -0.205 4.535 4.740 -0.000 0.000 0.251 9 N C 0.071 175.577 175.510 -0.008 0.000 1.112 9 N CA 1.457 54.502 53.050 -0.009 0.000 0.750 9 N CB -1.344 37.140 38.487 -0.005 0.000 1.119 9 N HN 0.721 nan 8.380 nan 0.000 0.561 10 M N 0.826 120.419 119.600 -0.011 0.000 2.250 10 M HA 0.001 4.480 4.480 -0.000 0.000 0.325 10 M C 0.527 176.823 176.300 -0.007 0.000 1.084 10 M CA 1.148 56.442 55.300 -0.009 0.000 1.161 10 M CB 0.527 33.118 32.600 -0.015 0.000 1.481 10 M HN 0.008 nan 8.290 nan 0.000 0.449 11 E N 1.508 121.707 120.200 -0.001 0.000 2.227 11 E HA 0.358 4.708 4.350 -0.000 0.000 0.268 11 E C -1.242 175.362 176.600 0.007 0.000 0.907 11 E CA -1.028 55.375 56.400 0.005 0.000 0.786 11 E CB 1.511 31.217 29.700 0.011 0.000 1.191 11 E HN 0.630 nan 8.360 nan 0.000 0.411 12 c N 3.235 121.841 118.600 0.010 0.000 2.604 12 c HA 0.325 4.895 4.570 -0.000 0.000 0.396 12 c C -1.661 172.435 174.090 0.011 0.000 1.282 12 c CA -1.214 55.120 56.329 0.008 0.000 2.292 12 c CB -0.738 41.775 42.510 0.006 0.000 2.633 12 c HN 0.597 nan 8.230 nan 0.000 0.620 13 P HA 0.158 nan 4.420 nan 0.000 0.274 13 P C -0.390 176.916 177.300 0.010 0.000 1.237 13 P CA 0.126 63.231 63.100 0.008 0.000 0.793 13 P CB 0.152 31.854 31.700 0.003 0.000 0.977 14 N N 0.632 119.341 118.700 0.015 0.000 2.725 14 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 14 N C -0.185 175.343 175.510 0.030 0.000 1.103 14 N CA 0.553 53.612 53.050 0.016 0.000 0.707 14 N CB -1.711 36.779 38.487 0.004 0.000 1.043 14 N HN 0.493 nan 8.380 nan 0.000 0.553 15 N N -1.917 116.812 118.700 0.048 0.000 2.713 15 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 15 N C -0.358 175.176 175.510 0.040 0.000 1.117 15 N CA 1.143 54.232 53.050 0.064 0.000 0.770 15 N CB -1.028 37.522 38.487 0.104 0.000 1.137 15 N HN 0.518 nan 8.380 nan 0.000 0.566 16 L N 0.620 121.852 121.223 0.016 0.000 2.506 16 L HA -0.009 4.331 4.340 -0.000 0.000 0.281 16 L C 1.040 177.911 176.870 0.001 0.000 1.228 16 L CA 0.129 54.964 54.840 -0.010 0.000 0.850 16 L CB 0.291 42.325 42.059 -0.041 0.000 1.110 16 L HN 0.133 nan 8.230 nan 0.000 0.496 17 c N 1.940 120.537 118.600 -0.005 0.000 2.527 17 c HA 0.175 4.745 4.570 -0.000 0.000 0.396 17 c C 0.642 174.775 174.090 0.071 0.000 1.289 17 c CA -1.061 55.281 56.329 0.020 0.000 2.047 17 c CB 0.309 42.819 42.510 0.001 0.000 2.568 17 c HN 0.819 nan 8.230 nan 0.000 0.573 18 c N 5.424 124.058 118.600 0.057 0.000 2.281 18 c HA 0.489 5.059 4.570 -0.000 0.000 0.336 18 c C 1.094 175.230 174.090 0.076 0.000 1.217 18 c CA -0.210 56.169 56.329 0.083 0.000 1.730 18 c CB -1.454 41.076 42.510 0.032 0.000 2.338 18 c HN 1.076 nan 8.230 nan 0.000 0.521 19 S N 4.612 120.406 115.700 0.155 0.000 2.596 19 S HA 0.080 4.550 4.470 -0.000 0.000 0.260 19 S C 1.241 175.796 174.600 -0.076 0.000 1.336 19 S CA 0.197 58.405 58.200 0.014 0.000 0.993 19 S CB 0.592 63.775 63.200 -0.029 0.000 0.923 19 S HN 0.907 nan 8.310 nan 0.000 0.567 20 Q N -0.084 119.563 119.800 -0.256 0.000 2.308 20 Q HA -0.194 4.146 4.340 -0.000 0.000 0.209 20 Q C 0.580 176.378 176.000 -0.337 0.000 0.985 20 Q CA 1.741 57.327 55.803 -0.362 0.000 0.881 20 Q CB -0.696 27.706 28.738 -0.559 0.000 0.917 20 Q HN 0.887 nan 8.270 nan 0.000 0.443 21 Y N 0.133 120.461 120.300 0.046 0.000 2.457 21 Y HA 0.367 4.917 4.550 -0.000 0.000 0.263 21 Y C 1.337 177.305 175.900 0.113 0.000 1.164 21 Y CA -0.079 58.094 58.100 0.123 0.000 1.274 21 Y CB 0.696 39.276 38.460 0.201 0.000 1.097 21 Y HN 0.271 nan 8.280 nan 0.000 0.523 22 G N -0.268 108.616 108.800 0.139 0.000 2.212 22 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.255 22 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.255 22 G C -0.649 174.129 174.900 -0.203 0.000 1.062 22 G CA -0.353 44.722 45.100 -0.042 0.000 0.815 22 G HN 0.355 nan 8.290 nan 0.000 0.497 23 Y N -1.364 119.030 120.300 0.156 0.000 2.485 23 Y HA 0.606 5.156 4.550 -0.000 0.000 0.345 23 Y C 0.931 176.978 175.900 0.244 0.000 0.998 23 Y CA -1.057 57.161 58.100 0.197 0.000 1.059 23 Y CB 1.613 40.232 38.460 0.265 0.000 1.234 23 Y HN 0.271 nan 8.280 nan 0.000 0.461 24 c N 2.029 120.788 118.600 0.265 0.000 2.388 24 c HA 0.896 5.466 4.570 -0.000 0.000 0.362 24 c C 0.824 174.772 174.090 -0.237 0.000 1.266 24 c CA -0.077 56.291 56.329 0.066 0.000 2.028 24 c CB -0.256 42.261 42.510 0.012 0.000 2.440 24 c HN 1.028 nan 8.230 nan 0.000 0.547 25 G N 3.089 111.586 108.800 -0.505 0.000 2.428 25 G HA2 0.640 4.600 3.960 -0.000 0.000 0.305 25 G HA3 0.640 4.600 3.960 -0.000 0.000 0.305 25 G C -1.885 172.684 174.900 -0.551 0.000 1.260 25 G CA -0.357 44.124 45.100 -1.031 0.000 0.853 25 G HN 0.429 nan 8.290 nan 0.000 0.480 26 M N -0.249 119.079 119.600 -0.454 0.000 2.575 26 M HA 0.772 5.252 4.480 -0.000 0.000 0.284 26 M C 0.359 176.699 176.300 0.066 0.000 1.253 26 M CA 0.211 55.457 55.300 -0.090 0.000 0.861 26 M CB 1.083 33.661 32.600 -0.036 0.000 1.733 26 M HN 2.399 nan 8.290 nan 0.000 0.462 27 G N 0.521 109.390 108.800 0.115 0.000 2.592 27 G HA2 0.046 4.005 3.960 -0.000 0.000 0.684 27 G HA3 0.046 4.005 3.960 -0.000 0.000 0.684 27 G C 0.415 175.229 174.900 -0.144 0.000 1.291 27 G CA -0.030 45.169 45.100 0.164 0.000 0.891 27 G HN 1.106 nan 8.290 nan 0.000 0.544 28 G N -0.784 107.928 108.800 -0.148 0.000 2.442 28 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.219 28 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.219 28 G C 1.211 175.898 174.900 -0.356 0.000 1.141 28 G CA 1.939 46.744 45.100 -0.492 0.000 0.763 28 G HN 0.749 nan 8.290 nan 0.000 0.554 29 D N -0.751 119.544 120.400 -0.175 0.000 2.264 29 D HA -0.016 4.624 4.640 -0.000 0.000 0.208 29 D C 1.632 177.667 176.300 -0.440 0.000 0.966 29 D CA 0.797 54.633 54.000 -0.274 0.000 0.864 29 D CB -0.016 40.609 40.800 -0.292 0.000 0.933 29 D HN 0.530 nan 8.370 nan 0.000 0.499 30 Y N -1.133 119.048 120.300 -0.198 0.000 2.609 30 Y HA 0.131 4.681 4.550 -0.000 0.000 0.281 30 Y C 2.313 178.044 175.900 -0.282 0.000 1.132 30 Y CA 0.056 58.054 58.100 -0.169 0.000 1.264 30 Y CB -0.087 38.316 38.460 -0.095 0.000 1.325 30 Y HN -0.042 nan 8.280 nan 0.000 0.514 31 c N -0.007 118.386 118.600 -0.345 0.000 2.634 31 c HA 0.381 4.951 4.570 -0.000 0.000 0.268 31 c C 2.013 175.606 174.090 -0.829 0.000 1.322 31 c CA 0.307 56.270 56.329 -0.609 0.000 1.737 31 c CB -1.243 40.753 42.510 -0.858 0.000 1.976 31 c HN 0.588 nan 8.230 nan 0.000 0.547 32 G N 0.183 108.463 108.800 -0.867 0.000 2.873 32 G HA2 0.173 4.133 3.960 -0.000 0.000 0.170 32 G HA3 0.173 4.133 3.960 -0.000 0.000 0.170 32 G C -0.103 174.672 174.900 -0.208 0.000 1.608 32 G CA -0.399 44.393 45.100 -0.514 0.000 1.084 32 G HN 0.409 nan 8.290 nan 0.000 0.563 33 K N 0.456 120.788 120.400 -0.113 0.000 2.504 33 K HA 0.214 4.534 4.320 -0.000 0.000 0.278 33 K C 1.145 177.666 176.600 -0.133 0.000 1.025 33 K CA 1.108 57.345 56.287 -0.082 0.000 1.093 33 K CB -0.350 32.117 32.500 -0.056 0.000 0.873 33 K HN 1.172 nan 8.250 nan 0.000 0.483 34 G N 2.905 111.638 108.800 -0.110 0.000 2.179 34 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 34 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 34 G C 0.359 175.179 174.900 -0.133 0.000 0.977 34 G CA 0.061 45.079 45.100 -0.137 0.000 0.641 34 G HN 0.833 nan 8.290 nan 0.000 0.533 35 c N 0.917 119.445 118.600 -0.120 0.000 2.596 35 c HA 0.420 4.989 4.570 -0.000 0.000 0.414 35 c C 2.006 176.060 174.090 -0.059 0.000 1.396 35 c CA 1.090 57.362 56.329 -0.095 0.000 1.698 35 c CB 0.164 42.609 42.510 -0.108 0.000 2.572 35 c HN 0.641 nan 8.230 nan 0.000 0.604 36 Q N 2.656 122.430 119.800 -0.043 0.000 2.304 36 Q HA 0.137 4.477 4.340 -0.000 0.000 0.204 36 Q C 0.274 176.262 176.000 -0.019 0.000 0.936 36 Q CA 0.904 56.688 55.803 -0.031 0.000 0.878 36 Q CB 0.185 28.906 28.738 -0.029 0.000 0.983 36 Q HN 0.972 nan 8.270 nan 0.000 0.516 37 N N -1.863 116.829 118.700 -0.012 0.000 3.106 37 N HA 0.500 5.240 4.740 -0.000 0.000 0.253 37 N C -0.140 175.369 175.510 -0.001 0.000 1.506 37 N CA 0.008 53.053 53.050 -0.008 0.000 0.876 37 N CB 0.710 39.194 38.487 -0.006 0.000 1.452 37 N HN 0.115 nan 8.380 nan 0.000 0.542 38 G N -0.625 108.177 108.800 0.003 0.000 2.568 38 G HA2 0.288 4.248 3.960 -0.000 0.000 0.222 38 G HA3 0.288 4.248 3.960 -0.000 0.000 0.222 38 G C -0.187 174.724 174.900 0.018 0.000 1.321 38 G CA 0.292 45.402 45.100 0.017 0.000 0.893 38 G HN 1.631 nan 8.290 nan 0.000 0.569 39 A N -0.452 122.392 122.820 0.041 0.000 3.074 39 A HA 0.494 4.814 4.320 -0.000 0.000 0.251 39 A C 1.054 178.697 177.584 0.097 0.000 1.695 39 A CA 0.814 52.894 52.037 0.072 0.000 1.343 39 A CB -1.272 17.793 19.000 0.108 0.000 1.078 39 A HN 1.553 nan 8.150 nan 0.000 0.644 40 c N 0.359 118.991 118.600 0.053 0.000 2.642 40 c HA 0.000 4.570 4.570 -0.000 0.000 0.420 40 c C 1.439 175.648 174.090 0.199 0.000 1.349 40 c CA -0.380 55.976 56.329 0.046 0.000 1.821 40 c CB -0.874 41.647 42.510 0.018 0.000 2.637 40 c HN 0.843 nan 8.230 nan 0.000 0.605 41 W N 1.467 122.778 121.300 0.018 0.000 2.363 41 W HA -0.013 4.647 4.660 0.000 0.000 0.296 41 W C 1.286 177.814 176.519 0.016 0.000 1.212 41 W CA 0.801 58.156 57.345 0.016 0.000 1.260 41 W CB -1.290 28.181 29.460 0.019 0.000 1.131 41 W HN 0.501 nan 8.180 nan 0.000 0.530 42 T N 1.476 116.173 114.554 0.238 0.000 2.762 42 T HA 0.287 4.637 4.350 -0.000 0.000 0.303 42 T C 0.269 175.048 174.700 0.132 0.000 0.977 42 T CA -0.281 61.913 62.100 0.157 0.000 0.961 42 T CB 1.001 69.946 68.868 0.128 0.000 0.944 42 T HN -0.276 nan 8.240 nan 0.000 0.481 43 S N 4.213 119.999 115.700 0.143 0.000 2.558 43 S HA 0.101 4.571 4.470 -0.000 0.000 0.288 43 S C 0.807 175.505 174.600 0.163 0.000 1.318 43 S CA -0.414 57.872 58.200 0.144 0.000 1.056 43 S CB 0.335 63.652 63.200 0.194 0.000 0.853 43 S HN 0.422 nan 8.310 nan 0.000 0.505 44 K N 2.425 122.880 120.400 0.092 0.000 2.202 44 K HA 0.278 4.598 4.320 -0.000 0.000 0.264 44 K C 0.279 176.904 176.600 0.041 0.000 1.010 44 K CA -0.448 55.870 56.287 0.053 0.000 0.940 44 K CB 0.364 32.870 32.500 0.010 0.000 0.983 44 K HN 0.429 nan 8.250 nan 0.000 0.475 45 R N 0.410 120.894 120.500 -0.027 0.000 2.500 45 R HA 0.408 4.748 4.340 -0.000 0.000 0.275 45 R C 0.323 176.572 176.300 -0.085 0.000 1.051 45 R CA -0.442 55.581 56.100 -0.129 0.000 1.088 45 R CB 0.362 30.563 30.300 -0.163 0.000 1.063 45 R HN 0.976 nan 8.270 nan 0.000 0.511 46 c N -2.825 115.714 118.600 -0.102 0.000 3.314 46 c HA 0.863 5.433 4.570 -0.000 0.000 0.344 46 c C 0.670 174.726 174.090 -0.057 0.000 1.461 46 c CA -0.117 56.178 56.329 -0.057 0.000 1.249 46 c CB 0.933 43.427 42.510 -0.027 0.000 1.632 46 c HN 1.074 nan 8.230 nan 0.000 0.452 47 G N 1.312 110.092 108.800 -0.035 0.000 2.569 47 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.259 47 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.259 47 G C 0.904 175.785 174.900 -0.031 0.000 1.263 47 G CA 1.027 46.110 45.100 -0.028 0.000 0.928 47 G HN 2.573 nan 8.290 nan 0.000 0.572 48 S N -1.042 114.642 115.700 -0.026 0.000 2.442 48 S HA -0.093 4.377 4.470 -0.000 0.000 0.236 48 S C 1.982 176.566 174.600 -0.026 0.000 1.007 48 S CA 2.154 60.341 58.200 -0.021 0.000 0.965 48 S CB -0.068 63.123 63.200 -0.015 0.000 0.773 48 S HN 0.715 nan 8.310 nan 0.000 0.504 49 Q N 1.020 120.797 119.800 -0.039 0.000 2.435 49 Q HA 0.418 4.758 4.340 -0.000 0.000 0.207 49 Q C 1.393 177.353 176.000 -0.065 0.000 0.956 49 Q CA 1.045 56.816 55.803 -0.054 0.000 0.917 49 Q CB -0.086 28.601 28.738 -0.086 0.000 0.997 49 Q HN 0.753 nan 8.270 nan 0.000 0.497 50 A N -0.959 121.825 122.820 -0.060 0.000 2.616 50 A HA 0.571 4.891 4.320 -0.000 0.000 0.294 50 A C 0.906 178.468 177.584 -0.036 0.000 1.091 50 A CA 0.076 52.080 52.037 -0.055 0.000 0.971 50 A CB -0.227 18.732 19.000 -0.068 0.000 1.222 50 A HN 0.227 nan 8.150 nan 0.000 0.521 51 G N -1.065 107.718 108.800 -0.029 0.000 2.176 51 G HA2 0.133 4.093 3.960 -0.000 0.000 0.252 51 G HA3 0.133 4.093 3.960 -0.000 0.000 0.252 51 G C 1.513 176.400 174.900 -0.020 0.000 1.024 51 G CA 0.932 46.019 45.100 -0.022 0.000 0.755 51 G HN 2.230 nan 8.290 nan 0.000 0.507 52 G N -1.837 106.950 108.800 -0.022 0.000 2.176 52 G HA2 0.196 4.156 3.960 -0.000 0.000 0.253 52 G HA3 0.196 4.156 3.960 -0.000 0.000 0.253 52 G C 0.933 175.821 174.900 -0.019 0.000 0.979 52 G CA 1.066 46.155 45.100 -0.019 0.000 0.641 52 G HN 2.328 nan 8.290 nan 0.000 0.530 53 A N -0.030 122.777 122.820 -0.023 0.000 2.531 53 A HA 0.579 4.899 4.320 -0.000 0.000 0.236 53 A C 0.810 178.381 177.584 -0.021 0.000 1.062 53 A CA 1.649 53.673 52.037 -0.022 0.000 0.760 53 A CB 0.367 19.351 19.000 -0.026 0.000 0.995 53 A HN 1.255 nan 8.150 nan 0.000 0.501 54 T N 1.222 115.765 114.554 -0.017 0.000 2.934 54 T HA 0.413 4.763 4.350 -0.000 0.000 0.283 54 T C 0.065 174.753 174.700 -0.020 0.000 1.005 54 T CA -0.507 61.584 62.100 -0.015 0.000 1.041 54 T CB 0.096 68.958 68.868 -0.010 0.000 1.042 54 T HN 0.764 nan 8.240 nan 0.000 0.505 55 c N 3.560 122.145 118.600 -0.025 0.000 2.601 55 c HA 0.546 5.116 4.570 -0.000 0.000 0.409 55 c C 1.475 175.543 174.090 -0.036 0.000 1.293 55 c CA -0.747 55.557 56.329 -0.041 0.000 2.101 55 c CB -0.106 42.362 42.510 -0.071 0.000 2.639 55 c HN 1.025 nan 8.230 nan 0.000 0.592 56 T N -0.014 114.517 114.554 -0.038 0.000 2.788 56 T HA 0.285 4.635 4.350 -0.000 0.000 0.280 56 T C 0.388 175.071 174.700 -0.029 0.000 0.984 56 T CA -0.282 61.804 62.100 -0.024 0.000 0.972 56 T CB 0.080 68.937 68.868 -0.018 0.000 1.039 56 T HN 0.783 nan 8.240 nan 0.000 0.530 57 N N 0.640 119.341 118.700 0.003 0.000 2.708 57 N HA -0.203 4.537 4.740 -0.000 0.000 0.251 57 N C -0.163 175.395 175.510 0.080 0.000 1.123 57 N CA 0.778 53.850 53.050 0.037 0.000 0.739 57 N CB -1.738 36.770 38.487 0.035 0.000 1.113 57 N HN 0.742 nan 8.380 nan 0.000 0.561 58 N N -1.007 117.725 118.700 0.054 0.000 2.708 58 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 58 N C -0.660 174.908 175.510 0.097 0.000 1.097 58 N CA 1.249 54.355 53.050 0.094 0.000 0.710 58 N CB -0.763 37.807 38.487 0.139 0.000 1.032 58 N HN 0.667 nan 8.380 nan 0.000 0.551 59 Q N -0.479 119.228 119.800 -0.154 0.000 2.368 59 Q HA 0.281 4.621 4.340 -0.000 0.000 0.237 59 Q C 0.219 176.056 176.000 -0.272 0.000 0.987 59 Q CA -0.015 55.431 55.803 -0.595 0.000 0.896 59 Q CB 0.976 29.324 28.738 -0.651 0.000 1.241 59 Q HN 0.282 nan 8.270 nan 0.000 0.485 60 c N 0.929 119.363 118.600 -0.277 0.000 2.536 60 c HA 0.208 4.778 4.570 -0.000 0.000 0.396 60 c C 0.573 174.679 174.090 0.026 0.000 1.279 60 c CA -0.958 55.362 56.329 -0.016 0.000 2.148 60 c CB 0.137 42.718 42.510 0.119 0.000 2.584 60 c HN 0.783 nan 8.230 nan 0.000 0.579 61 c N 4.937 123.570 118.600 0.055 0.000 2.246 61 c HA 0.520 5.090 4.570 -0.000 0.000 0.329 61 c C 1.034 175.184 174.090 0.100 0.000 1.221 61 c CA -0.258 56.119 56.329 0.081 0.000 1.697 61 c CB -1.351 41.177 42.510 0.031 0.000 2.312 61 c HN 1.078 nan 8.230 nan 0.000 0.509 62 S N 4.587 120.388 115.700 0.167 0.000 2.606 62 S HA 0.084 4.554 4.470 -0.000 0.000 0.257 62 S C 1.229 175.803 174.600 -0.043 0.000 1.327 62 S CA 0.205 58.429 58.200 0.040 0.000 0.984 62 S CB 0.587 63.758 63.200 -0.049 0.000 0.941 62 S HN 0.901 nan 8.310 nan 0.000 0.576 63 Q N -0.139 119.543 119.800 -0.197 0.000 2.291 63 Q HA -0.169 4.171 4.340 -0.000 0.000 0.206 63 Q C 0.604 176.453 176.000 -0.251 0.000 0.976 63 Q CA 1.616 57.249 55.803 -0.282 0.000 0.875 63 Q CB -0.654 27.821 28.738 -0.438 0.000 0.927 63 Q HN 0.881 nan 8.270 nan 0.000 0.450 64 Y N 0.388 120.716 120.300 0.046 0.000 2.466 64 Y HA 0.365 4.915 4.550 -0.000 0.000 0.272 64 Y C 1.283 177.196 175.900 0.022 0.000 1.169 64 Y CA -0.115 58.043 58.100 0.096 0.000 1.285 64 Y CB 0.535 39.125 38.460 0.216 0.000 1.078 64 Y HN 0.281 nan 8.280 nan 0.000 0.523 65 G N -0.164 108.688 108.800 0.086 0.000 2.248 65 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.263 65 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.263 65 G C -0.699 174.056 174.900 -0.243 0.000 1.082 65 G CA -0.348 44.703 45.100 -0.082 0.000 0.863 65 G HN 0.353 nan 8.290 nan 0.000 0.495 66 Y N -1.283 119.111 120.300 0.156 0.000 2.446 66 Y HA 0.577 5.127 4.550 -0.000 0.000 0.345 66 Y C 0.959 177.011 175.900 0.254 0.000 0.984 66 Y CA -1.104 57.120 58.100 0.207 0.000 1.058 66 Y CB 1.555 40.191 38.460 0.294 0.000 1.220 66 Y HN 0.278 nan 8.280 nan 0.000 0.455 67 c N 2.477 121.226 118.600 0.249 0.000 2.435 67 c HA 0.857 5.427 4.570 -0.000 0.000 0.375 67 c C 0.889 174.816 174.090 -0.272 0.000 1.281 67 c CA -0.003 56.335 56.329 0.015 0.000 1.963 67 c CB -0.575 41.898 42.510 -0.061 0.000 2.490 67 c HN 1.043 nan 8.230 nan 0.000 0.557 68 G N 1.663 110.121 108.800 -0.571 0.000 2.428 68 G HA2 0.664 4.624 3.960 -0.000 0.000 0.305 68 G HA3 0.664 4.624 3.960 -0.000 0.000 0.305 68 G C -1.871 172.525 174.900 -0.840 0.000 1.260 68 G CA -0.264 44.209 45.100 -1.046 0.000 0.853 68 G HN 0.366 nan 8.290 nan 0.000 0.480 69 F N -0.263 119.470 119.950 -0.363 0.000 2.629 69 F HA 0.837 5.364 4.527 -0.000 0.000 0.316 69 F C 0.701 176.548 175.800 0.079 0.000 1.081 69 F CA 0.127 58.094 58.000 -0.055 0.000 0.954 69 F CB 2.066 41.040 39.000 -0.044 0.000 1.337 69 F HN 1.667 nan 8.300 nan 0.000 0.474 70 G N 0.273 109.291 108.800 0.362 0.000 2.603 70 G HA2 0.354 4.314 3.960 -0.000 0.000 0.686 70 G HA3 0.354 4.314 3.960 -0.000 0.000 0.686 70 G C 0.391 175.438 174.900 0.245 0.000 1.286 70 G CA -0.169 45.085 45.100 0.257 0.000 0.871 70 G HN 1.263 nan 8.290 nan 0.000 0.568 71 A N -0.458 122.455 122.820 0.156 0.000 1.948 71 A HA -0.005 4.315 4.320 -0.000 0.000 0.220 71 A C 2.071 179.702 177.584 0.079 0.000 1.177 71 A CA 2.635 54.733 52.037 0.102 0.000 0.636 71 A CB -0.528 18.510 19.000 0.064 0.000 0.815 71 A HN 0.978 nan 8.150 nan 0.000 0.449 72 E N -1.539 118.705 120.200 0.073 0.000 2.204 72 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 72 E C 1.413 177.872 176.600 -0.236 0.000 0.990 72 E CA 1.544 57.889 56.400 -0.092 0.000 0.821 72 E CB -0.289 29.314 29.700 -0.162 0.000 0.750 72 E HN 0.867 nan 8.360 nan 0.000 0.477 73 Y N -2.347 117.992 120.300 0.065 0.000 2.464 73 Y HA 0.091 4.641 4.550 0.000 0.000 0.288 73 Y C 1.960 177.889 175.900 0.048 0.000 1.133 73 Y CA 0.262 58.396 58.100 0.057 0.000 1.223 73 Y CB 0.199 38.690 38.460 0.051 0.000 1.187 73 Y HN 0.039 nan 8.280 nan 0.000 0.539 74 c N -0.183 118.552 118.600 0.224 0.000 2.780 74 c HA 0.386 4.956 4.570 -0.000 0.000 0.267 74 c C 1.935 176.080 174.090 0.091 0.000 1.266 74 c CA 0.181 56.605 56.329 0.160 0.000 1.709 74 c CB -1.248 41.379 42.510 0.195 0.000 1.975 74 c HN 0.565 nan 8.230 nan 0.000 0.582 75 G N 0.483 109.323 108.800 0.066 0.000 2.735 75 G HA2 0.473 4.433 3.960 -0.000 0.000 0.192 75 G HA3 0.473 4.433 3.960 -0.000 0.000 0.192 75 G C 0.181 175.082 174.900 0.002 0.000 1.547 75 G CA 0.377 45.496 45.100 0.032 0.000 1.080 75 G HN 0.547 nan 8.290 nan 0.000 0.569 76 A N -1.464 121.346 122.820 -0.016 0.000 2.567 76 A HA 0.462 4.782 4.320 -0.000 0.000 0.240 76 A C 1.612 179.156 177.584 -0.066 0.000 1.053 76 A CA 1.420 53.437 52.037 -0.033 0.000 0.755 76 A CB -0.796 18.183 19.000 -0.035 0.000 0.978 76 A HN 2.507 nan 8.150 nan 0.000 0.507 77 G N 0.666 109.432 108.800 -0.057 0.000 2.162 77 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 77 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 77 G C 0.760 175.619 174.900 -0.068 0.000 0.976 77 G CA 0.441 45.492 45.100 -0.081 0.000 0.655 77 G HN 1.964 nan 8.290 nan 0.000 0.533 78 c N 0.706 119.286 118.600 -0.032 0.000 2.538 78 c HA 0.396 4.966 4.570 -0.000 0.000 0.408 78 c C 1.880 175.971 174.090 0.002 0.000 1.421 78 c CA 1.078 57.406 56.329 -0.000 0.000 1.642 78 c CB 0.089 42.619 42.510 0.034 0.000 2.553 78 c HN 0.632 nan 8.230 nan 0.000 0.604 79 Q N 2.980 122.783 119.800 0.005 0.000 2.319 79 Q HA 0.307 4.647 4.340 -0.000 0.000 0.209 79 Q C 0.763 176.770 176.000 0.011 0.000 0.884 79 Q CA 0.577 56.381 55.803 0.002 0.000 0.938 79 Q CB 0.729 29.463 28.738 -0.007 0.000 1.098 79 Q HN 1.017 nan 8.270 nan 0.000 0.517 80 G N -1.278 107.535 108.800 0.021 0.000 2.356 80 G HA2 0.439 4.399 3.960 -0.000 0.000 0.294 80 G HA3 0.439 4.399 3.960 -0.000 0.000 0.294 80 G C -0.554 174.365 174.900 0.031 0.000 1.423 80 G CA -0.180 44.933 45.100 0.021 0.000 0.806 80 G HN 0.255 nan 8.290 nan 0.000 0.527 81 G N -0.413 108.404 108.800 0.029 0.000 2.693 81 G HA2 0.110 4.069 3.960 -0.000 0.000 0.226 81 G HA3 0.110 4.069 3.960 -0.000 0.000 0.226 81 G C -2.211 172.726 174.900 0.063 0.000 1.354 81 G CA 0.107 45.233 45.100 0.045 0.000 0.873 81 G HN 1.184 nan 8.290 nan 0.000 0.562 82 P HA 0.343 nan 4.420 nan 0.000 0.235 82 P C 0.563 177.921 177.300 0.097 0.000 1.765 82 P CA -0.262 62.892 63.100 0.089 0.000 1.034 82 P CB -0.764 31.006 31.700 0.117 0.000 1.984 83 c N 1.569 120.216 118.600 0.077 0.000 2.703 83 c HA 0.098 4.668 4.570 -0.000 0.000 0.411 83 c C 2.418 176.547 174.090 0.065 0.000 1.290 83 c CA -0.293 56.081 56.329 0.075 0.000 2.054 83 c CB -0.267 42.278 42.510 0.059 0.000 2.732 83 c HN 0.487 nan 8.230 nan 0.000 0.650 84 R N 1.228 121.765 120.500 0.061 0.000 2.148 84 R HA 0.006 4.346 4.340 -0.000 0.000 0.227 84 R C 0.971 177.296 176.300 0.041 0.000 1.103 84 R CA 0.980 57.108 56.100 0.047 0.000 0.983 84 R CB -0.217 30.109 30.300 0.043 0.000 0.874 84 R HN 0.821 nan 8.270 nan 0.000 0.451 85 A N 1.810 124.658 122.820 0.047 0.000 2.407 85 A HA 0.078 4.398 4.320 -0.000 0.000 0.248 85 A C -0.531 177.101 177.584 0.079 0.000 1.082 85 A CA -0.556 51.514 52.037 0.055 0.000 0.785 85 A CB 0.301 19.334 19.000 0.055 0.000 1.020 85 A HN 0.055 nan 8.150 nan 0.000 0.489 86 D N 0.964 121.422 120.400 0.096 0.000 2.455 86 D HA 0.206 4.846 4.640 -0.000 0.000 0.241 86 D C -0.041 176.415 176.300 0.260 0.000 1.138 86 D CA 0.619 54.724 54.000 0.175 0.000 0.877 86 D CB 0.562 41.440 40.800 0.130 0.000 1.187 86 D HN 0.197 nan 8.370 nan 0.000 0.451 87 I N 2.405 123.150 120.570 0.293 0.000 2.330 87 I HA 0.154 4.324 4.170 -0.000 0.000 0.289 87 I C 0.816 177.058 176.117 0.207 0.000 1.001 87 I CA -0.525 60.894 61.300 0.200 0.000 1.193 87 I CB 0.834 38.905 38.000 0.118 0.000 1.345 87 I HN 0.002 nan 8.210 nan 0.000 0.461 88 K N 5.243 125.684 120.400 0.069 0.000 2.118 88 K HA 0.674 4.994 4.320 -0.000 0.000 0.264 88 K C -0.357 176.200 176.600 -0.071 0.000 1.000 88 K CA -0.336 55.879 56.287 -0.120 0.000 0.929 88 K CB 1.611 34.008 32.500 -0.170 0.000 1.021 88 K HN 0.841 nan 8.250 nan 0.000 0.463 89 c N -1.565 116.968 118.600 -0.112 0.000 3.321 89 c HA 0.861 5.431 4.570 -0.000 0.000 0.329 89 c C 0.604 174.653 174.090 -0.068 0.000 1.394 89 c CA -0.073 56.223 56.329 -0.056 0.000 1.291 89 c CB 0.418 42.922 42.510 -0.009 0.000 1.606 89 c HN 1.043 nan 8.230 nan 0.000 0.463 90 G N 1.627 110.400 108.800 -0.046 0.000 2.509 90 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.259 90 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.259 90 G C 0.962 175.835 174.900 -0.046 0.000 1.169 90 G CA 1.030 46.105 45.100 -0.042 0.000 0.953 90 G HN 2.547 nan 8.290 nan 0.000 0.563 91 S N 0.307 115.981 115.700 -0.044 0.000 2.474 91 S HA -0.060 4.410 4.470 -0.000 0.000 0.235 91 S C 1.963 176.540 174.600 -0.039 0.000 0.997 91 S CA 1.985 60.163 58.200 -0.037 0.000 0.949 91 S CB -0.110 63.070 63.200 -0.033 0.000 0.766 91 S HN 0.785 nan 8.310 nan 0.000 0.517 92 Q N 1.675 121.442 119.800 -0.055 0.000 2.123 92 Q HA 0.284 4.624 4.340 -0.000 0.000 0.196 92 Q C 1.399 177.366 176.000 -0.054 0.000 0.958 92 Q CA 1.273 57.039 55.803 -0.061 0.000 0.841 92 Q CB -0.615 28.058 28.738 -0.108 0.000 0.915 92 Q HN 0.681 nan 8.270 nan 0.000 0.455 93 A N 0.595 123.380 122.820 -0.058 0.000 3.213 93 A HA 0.556 4.876 4.320 -0.000 0.000 0.308 93 A C 0.815 178.378 177.584 -0.034 0.000 1.177 93 A CA 0.083 52.091 52.037 -0.048 0.000 1.010 93 A CB -0.474 18.491 19.000 -0.058 0.000 1.092 93 A HN 0.350 nan 8.150 nan 0.000 0.583 94 G N -0.517 108.265 108.800 -0.029 0.000 2.283 94 G HA2 0.096 4.056 3.960 -0.000 0.000 0.280 94 G HA3 0.096 4.056 3.960 -0.000 0.000 0.280 94 G C 1.466 176.350 174.900 -0.026 0.000 1.029 94 G CA 0.857 45.943 45.100 -0.024 0.000 0.840 94 G HN 2.282 nan 8.290 nan 0.000 0.505 95 G N -1.081 107.701 108.800 -0.030 0.000 2.155 95 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.257 95 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.257 95 G C 0.429 175.309 174.900 -0.034 0.000 0.983 95 G CA 1.369 46.450 45.100 -0.032 0.000 0.676 95 G HN 1.385 nan 8.290 nan 0.000 0.528 96 K N 0.333 120.714 120.400 -0.032 0.000 2.416 96 K HA 0.457 4.777 4.320 -0.000 0.000 0.283 96 K C 0.922 177.504 176.600 -0.031 0.000 1.037 96 K CA -0.426 55.843 56.287 -0.030 0.000 0.995 96 K CB 0.096 32.582 32.500 -0.024 0.000 0.938 96 K HN 0.282 nan 8.250 nan 0.000 0.475 97 L N 4.153 125.355 121.223 -0.035 0.000 2.418 97 L HA 0.200 4.540 4.340 -0.000 0.000 0.265 97 L C 0.031 176.889 176.870 -0.020 0.000 1.143 97 L CA -1.116 53.701 54.840 -0.037 0.000 0.809 97 L CB 1.086 43.108 42.059 -0.062 0.000 1.124 97 L HN 0.737 nan 8.230 nan 0.000 0.456 98 c N 3.165 121.760 118.600 -0.007 0.000 2.634 98 c HA 0.165 4.735 4.570 -0.000 0.000 0.418 98 c C -1.451 172.639 174.090 -0.001 0.000 1.373 98 c CA -1.102 55.230 56.329 0.004 0.000 1.756 98 c CB -0.862 41.659 42.510 0.018 0.000 2.589 98 c HN 0.510 nan 8.230 nan 0.000 0.602 99 P HA 0.070 nan 4.420 nan 0.000 0.272 99 P C -0.075 177.231 177.300 0.009 0.000 1.230 99 P CA 0.219 63.320 63.100 0.001 0.000 0.788 99 P CB 0.318 32.019 31.700 0.002 0.000 0.949 100 N N 1.120 119.828 118.700 0.013 0.000 2.740 100 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 100 N C -0.131 175.400 175.510 0.034 0.000 1.062 100 N CA 0.787 53.850 53.050 0.022 0.000 0.704 100 N CB -1.773 36.724 38.487 0.016 0.000 0.968 100 N HN 0.579 nan 8.380 nan 0.000 0.547 101 N N -2.424 116.309 118.700 0.054 0.000 2.778 101 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 101 N C -0.082 175.470 175.510 0.070 0.000 1.069 101 N CA 0.822 53.930 53.050 0.096 0.000 0.831 101 N CB -0.984 37.572 38.487 0.115 0.000 1.142 101 N HN 0.345 nan 8.380 nan 0.000 0.573 102 L N 0.853 122.096 121.223 0.034 0.000 2.483 102 L HA 0.035 4.375 4.340 -0.000 0.000 0.275 102 L C 0.836 177.730 176.870 0.041 0.000 1.220 102 L CA 0.308 55.155 54.840 0.011 0.000 0.833 102 L CB 0.470 42.513 42.059 -0.026 0.000 1.102 102 L HN 0.180 nan 8.230 nan 0.000 0.490 103 c N 1.876 120.507 118.600 0.052 0.000 2.514 103 c HA 0.208 4.778 4.570 -0.000 0.000 0.392 103 c C 0.511 174.696 174.090 0.159 0.000 1.294 103 c CA -1.195 55.203 56.329 0.115 0.000 1.957 103 c CB -0.039 42.570 42.510 0.165 0.000 2.541 103 c HN 0.810 nan 8.230 nan 0.000 0.569 104 c N 5.579 124.259 118.600 0.133 0.000 2.281 104 c HA 0.497 5.067 4.570 -0.000 0.000 0.336 104 c C 1.083 175.265 174.090 0.153 0.000 1.217 104 c CA -0.190 56.224 56.329 0.142 0.000 1.730 104 c CB -1.442 41.104 42.510 0.060 0.000 2.338 104 c HN 1.071 nan 8.230 nan 0.000 0.521 105 S N 4.551 120.400 115.700 0.247 0.000 2.617 105 S HA 0.126 4.596 4.470 -0.000 0.000 0.259 105 S C 1.215 175.785 174.600 -0.050 0.000 1.301 105 S CA 0.136 58.402 58.200 0.110 0.000 0.984 105 S CB 0.635 63.889 63.200 0.089 0.000 0.954 105 S HN 0.894 nan 8.310 nan 0.000 0.572 106 Q N -0.149 119.488 119.800 -0.271 0.000 2.197 106 Q HA -0.158 4.182 4.340 -0.000 0.000 0.207 106 Q C 1.115 176.868 176.000 -0.411 0.000 0.984 106 Q CA 1.743 57.264 55.803 -0.470 0.000 0.869 106 Q CB -0.641 27.612 28.738 -0.808 0.000 0.906 106 Q HN 0.910 nan 8.270 nan 0.000 0.426 107 W N 0.539 121.872 121.300 0.055 0.000 3.256 107 W HA 0.384 5.044 4.660 -0.000 0.000 0.269 107 W C 0.864 177.388 176.519 0.009 0.000 1.310 107 W CA -0.049 57.358 57.345 0.104 0.000 1.673 107 W CB 0.418 30.009 29.460 0.217 0.000 1.115 107 W HN 0.336 nan 8.180 nan 0.000 0.686 108 G N 0.194 109.049 108.800 0.091 0.000 2.171 108 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.238 108 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.238 108 G C -0.602 174.078 174.900 -0.367 0.000 1.039 108 G CA -0.640 44.377 45.100 -0.138 0.000 0.759 108 G HN 0.149 nan 8.290 nan 0.000 0.501 109 F N -0.595 119.495 119.950 0.233 0.000 2.546 109 F HA 0.619 5.145 4.527 -0.000 0.000 0.320 109 F C 0.954 176.969 175.800 0.359 0.000 1.076 109 F CA -1.120 57.052 58.000 0.288 0.000 0.928 109 F CB 1.556 40.773 39.000 0.362 0.000 1.189 109 F HN 0.140 nan 8.300 nan 0.000 0.465 110 c N 1.983 120.804 118.600 0.368 0.000 2.435 110 c HA 0.846 5.416 4.570 -0.000 0.000 0.375 110 c C 0.735 174.676 174.090 -0.248 0.000 1.281 110 c CA -0.250 56.151 56.329 0.121 0.000 1.963 110 c CB -0.333 42.209 42.510 0.053 0.000 2.490 110 c HN 1.008 nan 8.230 nan 0.000 0.557 111 G N 2.316 110.755 108.800 -0.601 0.000 2.489 111 G HA2 0.623 4.583 3.960 -0.000 0.000 0.305 111 G HA3 0.623 4.583 3.960 -0.000 0.000 0.305 111 G C -2.044 172.478 174.900 -0.630 0.000 1.311 111 G CA -0.516 43.834 45.100 -1.249 0.000 0.813 111 G HN 0.610 nan 8.290 nan 0.000 0.480 112 L N -0.266 120.676 121.223 -0.468 0.000 2.409 112 L HA 0.805 5.145 4.340 -0.000 0.000 0.262 112 L C 0.410 177.323 176.870 0.072 0.000 0.992 112 L CA -0.069 54.718 54.840 -0.087 0.000 0.817 112 L CB 2.314 44.339 42.059 -0.056 0.000 1.350 112 L HN 1.765 nan 8.230 nan 0.000 0.411 113 G N 0.271 109.161 108.800 0.149 0.000 2.459 113 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.685 113 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.685 113 G C 0.381 175.410 174.900 0.215 0.000 1.303 113 G CA -0.134 45.073 45.100 0.179 0.000 0.907 113 G HN 0.819 nan 8.290 nan 0.000 0.632 114 S N -0.533 115.249 115.700 0.137 0.000 2.400 114 S HA -0.140 4.329 4.470 -0.000 0.000 0.232 114 S C 1.722 176.369 174.600 0.079 0.000 1.025 114 S CA 2.259 60.516 58.200 0.095 0.000 0.993 114 S CB -0.237 62.998 63.200 0.059 0.000 0.808 114 S HN 0.753 nan 8.310 nan 0.000 0.478 115 E N 0.749 120.990 120.200 0.070 0.000 2.153 115 E HA 0.024 4.374 4.350 -0.000 0.000 0.194 115 E C 1.359 177.844 176.600 -0.191 0.000 0.988 115 E CA 1.376 57.726 56.400 -0.084 0.000 0.811 115 E CB -0.349 29.233 29.700 -0.197 0.000 0.746 115 E HN 0.749 nan 8.360 nan 0.000 0.466 116 F N -1.533 118.462 119.950 0.074 0.000 2.383 116 F HA 0.067 4.594 4.527 -0.000 0.000 0.287 116 F C 1.846 177.670 175.800 0.039 0.000 1.069 116 F CA 0.225 58.268 58.000 0.072 0.000 1.402 116 F CB 0.027 39.077 39.000 0.083 0.000 1.116 116 F HN 0.025 nan 8.300 nan 0.000 0.549 117 c N -0.174 118.562 118.600 0.226 0.000 2.780 117 c HA 0.398 4.968 4.570 -0.000 0.000 0.267 117 c C 1.951 176.083 174.090 0.070 0.000 1.266 117 c CA -0.007 56.401 56.329 0.131 0.000 1.709 117 c CB -1.470 41.108 42.510 0.113 0.000 1.975 117 c HN 0.441 nan 8.230 nan 0.000 0.582 118 G N 0.209 109.040 108.800 0.052 0.000 2.582 118 G HA2 0.446 4.406 3.960 -0.000 0.000 0.232 118 G HA3 0.446 4.406 3.960 -0.000 0.000 0.232 118 G C 0.310 175.204 174.900 -0.010 0.000 1.458 118 G CA 0.294 45.406 45.100 0.020 0.000 1.062 118 G HN 0.484 nan 8.290 nan 0.000 0.566 119 G N -1.444 107.341 108.800 -0.024 0.000 2.138 119 G HA2 0.455 4.415 3.960 -0.000 0.000 0.244 119 G HA3 0.455 4.415 3.960 -0.000 0.000 0.244 119 G C 1.265 176.105 174.900 -0.100 0.000 1.166 119 G CA 0.834 45.904 45.100 -0.051 0.000 0.902 119 G HN 1.999 nan 8.290 nan 0.000 0.460 120 G N 0.662 109.398 108.800 -0.106 0.000 2.195 120 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.246 120 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.246 120 G C 1.053 175.878 174.900 -0.126 0.000 0.984 120 G CA 0.525 45.527 45.100 -0.162 0.000 0.633 120 G HN 1.643 nan 8.290 nan 0.000 0.525 121 c N 1.364 119.925 118.600 -0.065 0.000 2.538 121 c HA 0.429 4.999 4.570 -0.000 0.000 0.408 121 c C 2.022 176.105 174.090 -0.012 0.000 1.421 121 c CA 1.211 57.532 56.329 -0.013 0.000 1.642 121 c CB 0.116 42.645 42.510 0.031 0.000 2.553 121 c HN 0.636 nan 8.230 nan 0.000 0.604 122 Q N 2.657 122.455 119.800 -0.003 0.000 2.297 122 Q HA 0.158 4.498 4.340 -0.000 0.000 0.203 122 Q C 0.753 176.756 176.000 0.006 0.000 0.931 122 Q CA 0.919 56.715 55.803 -0.011 0.000 0.885 122 Q CB 0.252 28.977 28.738 -0.022 0.000 0.991 122 Q HN 0.949 nan 8.270 nan 0.000 0.498 123 S N -2.153 113.563 115.700 0.027 0.000 2.636 123 S HA 0.661 5.131 4.470 -0.000 0.000 0.266 123 S C -0.007 174.635 174.600 0.071 0.000 1.147 123 S CA -0.524 57.693 58.200 0.028 0.000 0.815 123 S CB 1.267 64.454 63.200 -0.021 0.000 1.119 123 S HN 0.482 nan 8.310 nan 0.000 0.470 124 G N 0.736 109.592 108.800 0.094 0.000 2.584 124 G HA2 0.334 4.294 3.960 -0.000 0.000 0.229 124 G HA3 0.334 4.294 3.960 -0.000 0.000 0.229 124 G C 0.397 175.449 174.900 0.255 0.000 1.320 124 G CA -0.113 45.091 45.100 0.174 0.000 0.891 124 G HN 2.159 nan 8.290 nan 0.000 0.573 125 A N -0.475 122.437 122.820 0.154 0.000 2.958 125 A HA 0.465 4.785 4.320 -0.000 0.000 0.247 125 A C 1.167 178.780 177.584 0.048 0.000 1.679 125 A CA 0.921 52.994 52.037 0.061 0.000 1.345 125 A CB -1.384 17.629 19.000 0.021 0.000 1.013 125 A HN 1.571 nan 8.150 nan 0.000 0.641 126 c N 0.763 119.406 118.600 0.072 0.000 2.611 126 c HA 0.186 4.756 4.570 -0.000 0.000 0.416 126 c C 2.131 176.237 174.090 0.026 0.000 1.366 126 c CA 0.501 56.863 56.329 0.055 0.000 1.761 126 c CB -0.072 42.473 42.510 0.058 0.000 2.619 126 c HN 0.849 nan 8.230 nan 0.000 0.606 127 S N 0.773 116.489 115.700 0.028 0.000 2.593 127 S HA -0.067 4.402 4.470 -0.000 0.000 0.217 127 S C 1.196 175.805 174.600 0.015 0.000 0.966 127 S CA 0.746 58.956 58.200 0.017 0.000 0.914 127 S CB -0.420 62.793 63.200 0.022 0.000 0.776 127 S HN 0.824 nan 8.310 nan 0.000 0.523 128 T N 1.699 116.263 114.554 0.017 0.000 2.995 128 T HA 0.018 4.368 4.350 -0.000 0.000 0.269 128 T C 0.352 175.063 174.700 0.018 0.000 1.091 128 T CA 1.016 63.125 62.100 0.014 0.000 1.128 128 T CB -0.700 68.174 68.868 0.010 0.000 0.891 128 T HN 0.517 nan 8.240 nan 0.000 0.492 129 D N 1.423 121.835 120.400 0.021 0.000 2.699 129 D HA -0.139 4.501 4.640 -0.000 0.000 0.239 129 D C -0.382 175.940 176.300 0.037 0.000 1.136 129 D CA 0.438 54.454 54.000 0.027 0.000 0.668 129 D CB -1.145 39.671 40.800 0.027 0.000 1.060 129 D HN 0.419 nan 8.370 nan 0.000 0.429 130 K N 0.792 121.215 120.400 0.037 0.000 2.451 130 K HA 0.193 4.513 4.320 -0.000 0.000 0.280 130 K C -2.080 174.550 176.600 0.051 0.000 1.020 130 K CA -1.024 55.285 56.287 0.037 0.000 1.008 130 K CB 0.327 32.846 32.500 0.032 0.000 0.917 130 K HN 0.174 nan 8.250 nan 0.000 0.478 131 P HA -0.049 nan 4.420 nan 0.000 0.268 131 P C -0.516 176.820 177.300 0.060 0.000 1.208 131 P CA -0.420 62.717 63.100 0.061 0.000 0.777 131 P CB 0.436 32.168 31.700 0.053 0.000 0.875 132 c N -0.394 118.249 118.600 0.071 0.000 3.080 132 c HA 0.993 5.563 4.570 -0.000 0.000 0.307 132 c C 0.508 174.631 174.090 0.055 0.000 1.311 132 c CA 0.270 56.636 56.329 0.063 0.000 1.533 132 c CB 0.909 43.465 42.510 0.078 0.000 1.970 132 c HN 0.994 nan 8.230 nan 0.000 0.467 133 G N 1.221 110.045 108.800 0.041 0.000 2.587 133 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.212 133 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.212 133 G C 0.397 175.308 174.900 0.019 0.000 1.327 133 G CA 0.351 45.468 45.100 0.028 0.000 0.898 133 G HN 1.244 nan 8.290 nan 0.000 0.551 134 K N -0.331 120.074 120.400 0.008 0.000 2.103 134 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 134 K C 1.409 178.015 176.600 0.010 0.000 1.048 134 K CA 2.098 58.387 56.287 0.003 0.000 0.930 134 K CB -0.185 32.310 32.500 -0.009 0.000 0.716 134 K HN 0.430 nan 8.250 nan 0.000 0.444 135 D N -0.650 119.761 120.400 0.018 0.000 2.340 135 D HA 0.019 4.659 4.640 -0.000 0.000 0.220 135 D C 0.160 176.477 176.300 0.029 0.000 1.039 135 D CA 0.356 54.371 54.000 0.025 0.000 0.866 135 D CB 0.826 41.648 40.800 0.037 0.000 0.913 135 D HN 0.248 nan 8.370 nan 0.000 0.523 136 A N -0.263 122.573 122.820 0.027 0.000 2.676 136 A HA 0.537 4.857 4.320 -0.000 0.000 0.297 136 A C 1.448 179.043 177.584 0.020 0.000 1.132 136 A CA 0.157 52.210 52.037 0.027 0.000 0.972 136 A CB -0.007 19.014 19.000 0.035 0.000 1.197 136 A HN 0.079 nan 8.150 nan 0.000 0.524 137 G N -1.276 107.533 108.800 0.015 0.000 2.166 137 G HA2 0.074 4.034 3.960 -0.000 0.000 0.260 137 G HA3 0.074 4.034 3.960 -0.000 0.000 0.260 137 G C 1.533 176.439 174.900 0.010 0.000 0.986 137 G CA 1.047 46.154 45.100 0.011 0.000 0.683 137 G HN 2.254 nan 8.290 nan 0.000 0.527 138 G N -1.241 107.566 108.800 0.012 0.000 2.176 138 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.232 138 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.232 138 G C 0.360 175.268 174.900 0.013 0.000 0.986 138 G CA 0.958 46.065 45.100 0.010 0.000 0.643 138 G HN 1.359 nan 8.290 nan 0.000 0.522 139 R N 0.643 121.154 120.500 0.017 0.000 2.583 139 R HA 0.381 4.721 4.340 -0.000 0.000 0.274 139 R C 1.006 177.321 176.300 0.026 0.000 0.998 139 R CA 0.641 56.753 56.100 0.020 0.000 1.081 139 R CB 0.391 30.705 30.300 0.023 0.000 0.940 139 R HN 0.814 nan 8.270 nan 0.000 0.413 140 V N 2.237 122.164 119.914 0.022 0.000 2.975 140 V HA 0.492 4.612 4.120 -0.000 0.000 0.318 140 V C 0.087 176.202 176.094 0.035 0.000 1.077 140 V CA -1.115 61.202 62.300 0.028 0.000 1.000 140 V CB 1.441 33.274 31.823 0.017 0.000 1.066 140 V HN 0.854 nan 8.190 nan 0.000 0.452 141 c N 2.339 120.971 118.600 0.052 0.000 2.520 141 c HA 0.618 5.188 4.570 -0.000 0.000 0.376 141 c C 1.406 175.505 174.090 0.016 0.000 1.268 141 c CA 0.374 56.747 56.329 0.074 0.000 2.414 141 c CB 0.450 43.050 42.510 0.150 0.000 2.521 141 c HN 1.212 nan 8.230 nan 0.000 0.618 142 T N -0.485 114.070 114.554 0.002 0.000 2.754 142 T HA 0.185 4.535 4.350 -0.000 0.000 0.286 142 T C 0.658 175.142 174.700 -0.360 0.000 0.997 142 T CA -0.108 61.924 62.100 -0.114 0.000 0.982 142 T CB 0.142 68.961 68.868 -0.082 0.000 1.027 142 T HN 0.828 nan 8.240 nan 0.000 0.529 143 N N 0.661 119.114 118.700 -0.412 0.000 2.713 143 N HA -0.278 4.462 4.740 -0.000 0.000 0.251 143 N C 0.312 175.531 175.510 -0.485 0.000 1.117 143 N CA 0.924 53.609 53.050 -0.608 0.000 0.770 143 N CB -1.247 36.445 38.487 -1.325 0.000 1.137 143 N HN 0.945 nan 8.380 nan 0.000 0.566 144 N N -0.960 117.583 118.700 -0.261 0.000 2.714 144 N HA -0.219 4.521 4.740 -0.000 0.000 0.250 144 N C -0.813 174.680 175.510 -0.029 0.000 1.117 144 N CA 0.991 53.973 53.050 -0.114 0.000 0.719 144 N CB -1.130 37.310 38.487 -0.078 0.000 1.081 144 N HN 0.388 nan 8.380 nan 0.000 0.557 145 Y N -0.146 120.140 120.300 -0.023 0.000 2.550 145 Y HA 0.099 4.649 4.550 -0.000 0.000 0.343 145 Y C 1.419 177.312 175.900 -0.013 0.000 1.245 145 Y CA -0.830 57.246 58.100 -0.040 0.000 1.462 145 Y CB 0.359 38.778 38.460 -0.069 0.000 1.340 145 Y HN 0.100 nan 8.280 nan 0.000 0.604 146 c N 2.246 120.951 118.600 0.176 0.000 2.514 146 c HA 0.238 4.807 4.570 -0.000 0.000 0.392 146 c C 0.620 174.816 174.090 0.176 0.000 1.294 146 c CA -1.285 55.133 56.329 0.148 0.000 1.957 146 c CB -0.349 42.260 42.510 0.164 0.000 2.541 146 c HN 0.890 nan 8.230 nan 0.000 0.569 147 c N 5.609 124.297 118.600 0.146 0.000 2.349 147 c HA 0.485 5.055 4.570 -0.000 0.000 0.348 147 c C 1.104 175.281 174.090 0.146 0.000 1.223 147 c CA -0.207 56.213 56.329 0.152 0.000 1.746 147 c CB -1.470 41.097 42.510 0.095 0.000 2.360 147 c HN 1.074 nan 8.230 nan 0.000 0.533 148 S N 5.018 120.842 115.700 0.207 0.000 2.596 148 S HA 0.143 4.613 4.470 -0.000 0.000 0.260 148 S C 1.262 175.847 174.600 -0.024 0.000 1.336 148 S CA -0.021 58.230 58.200 0.084 0.000 0.993 148 S CB 0.596 63.819 63.200 0.038 0.000 0.923 148 S HN 0.910 nan 8.310 nan 0.000 0.567 149 K N -0.276 120.011 120.400 -0.187 0.000 2.281 149 K HA -0.117 4.203 4.320 -0.000 0.000 0.203 149 K C 0.975 177.332 176.600 -0.406 0.000 1.046 149 K CA 1.405 57.476 56.287 -0.360 0.000 0.938 149 K CB -0.443 31.722 32.500 -0.558 0.000 0.737 149 K HN 0.791 nan 8.250 nan 0.000 0.458 150 W N 1.068 122.348 121.300 -0.033 0.000 3.256 150 W HA 0.246 4.906 4.660 -0.000 0.000 0.269 150 W C 0.771 177.291 176.519 0.002 0.000 1.310 150 W CA 0.178 57.508 57.345 -0.025 0.000 1.673 150 W CB 0.350 29.779 29.460 -0.052 0.000 1.115 150 W HN 0.367 nan 8.180 nan 0.000 0.686 151 G N 1.009 109.910 108.800 0.169 0.000 2.171 151 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.238 151 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.238 151 G C -0.098 174.896 174.900 0.156 0.000 1.039 151 G CA 0.198 45.378 45.100 0.133 0.000 0.759 151 G HN 0.214 nan 8.290 nan 0.000 0.501 152 S N -1.646 114.179 115.700 0.210 0.000 2.566 152 S HA 0.711 5.181 4.470 -0.000 0.000 0.298 152 S C 0.449 175.229 174.600 0.300 0.000 1.083 152 S CA -0.137 58.203 58.200 0.232 0.000 0.978 152 S CB 1.417 64.770 63.200 0.254 0.000 1.073 152 S HN 0.790 nan 8.310 nan 0.000 0.491 153 c N 2.785 121.484 118.600 0.164 0.000 2.388 153 c HA 0.945 5.515 4.570 -0.000 0.000 0.362 153 c C 1.092 174.977 174.090 -0.342 0.000 1.266 153 c CA 0.157 56.511 56.329 0.041 0.000 2.028 153 c CB -0.174 42.373 42.510 0.062 0.000 2.440 153 c HN 1.080 nan 8.230 nan 0.000 0.547 154 G N 1.860 110.278 108.800 -0.637 0.000 2.341 154 G HA2 0.577 4.537 3.960 -0.000 0.000 0.299 154 G HA3 0.577 4.537 3.960 -0.000 0.000 0.299 154 G C -1.918 172.522 174.900 -0.768 0.000 1.274 154 G CA -0.518 43.818 45.100 -1.272 0.000 0.853 154 G HN 0.606 nan 8.290 nan 0.000 0.493 155 I N 0.483 120.676 120.570 -0.628 0.000 2.533 155 I HA 0.721 4.891 4.170 -0.000 0.000 0.290 155 I C 0.341 176.466 176.117 0.014 0.000 1.056 155 I CA -0.167 61.037 61.300 -0.160 0.000 1.057 155 I CB 2.053 39.999 38.000 -0.090 0.000 1.240 155 I HN 1.364 nan 8.210 nan 0.000 0.423 156 G N 5.507 114.408 108.800 0.168 0.000 2.353 156 G HA2 0.091 4.051 3.960 -0.000 0.000 0.308 156 G HA3 0.091 4.051 3.960 -0.000 0.000 0.308 156 G C -2.961 172.056 174.900 0.196 0.000 1.418 156 G CA -0.747 44.469 45.100 0.195 0.000 0.966 156 G HN 0.322 nan 8.290 nan 0.000 0.638 157 P HA -0.024 nan 4.420 nan 0.000 0.216 157 P C 1.993 179.322 177.300 0.049 0.000 1.150 157 P CA 2.043 65.186 63.100 0.072 0.000 0.843 157 P CB 0.084 31.811 31.700 0.045 0.000 0.787 158 G N -2.434 106.372 108.800 0.009 0.000 2.484 158 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 158 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 158 G C 0.939 175.714 174.900 -0.208 0.000 1.130 158 G CA 0.495 45.522 45.100 -0.121 0.000 0.784 158 G HN 0.271 nan 8.290 nan 0.000 0.543 159 Y N -0.898 119.434 120.300 0.053 0.000 2.396 159 Y HA 0.153 4.703 4.550 -0.000 0.000 0.292 159 Y C 2.652 178.571 175.900 0.032 0.000 1.128 159 Y CA 0.320 58.448 58.100 0.046 0.000 1.194 159 Y CB -0.033 38.447 38.460 0.034 0.000 1.124 159 Y HN 0.165 nan 8.280 nan 0.000 0.543 160 c N -0.330 118.387 118.600 0.194 0.000 2.780 160 c HA 0.416 4.986 4.570 -0.000 0.000 0.267 160 c C 1.918 176.048 174.090 0.066 0.000 1.266 160 c CA 0.109 56.509 56.329 0.118 0.000 1.709 160 c CB -1.175 41.400 42.510 0.107 0.000 1.975 160 c HN 0.561 nan 8.230 nan 0.000 0.582 161 G N 0.485 109.316 108.800 0.052 0.000 2.624 161 G HA2 0.477 4.437 3.960 -0.000 0.000 0.217 161 G HA3 0.477 4.437 3.960 -0.000 0.000 0.217 161 G C 0.182 175.083 174.900 0.002 0.000 1.506 161 G CA 0.374 45.488 45.100 0.024 0.000 1.072 161 G HN 0.556 nan 8.290 nan 0.000 0.568 162 A N -1.614 121.199 122.820 -0.012 0.000 2.584 162 A HA 0.454 4.774 4.320 -0.000 0.000 0.239 162 A C 1.639 179.186 177.584 -0.061 0.000 1.043 162 A CA 1.532 53.550 52.037 -0.032 0.000 0.756 162 A CB -0.778 18.202 19.000 -0.034 0.000 0.963 162 A HN 2.532 nan 8.150 nan 0.000 0.511 163 G N 0.547 109.304 108.800 -0.072 0.000 2.176 163 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.253 163 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.253 163 G C 0.785 175.635 174.900 -0.083 0.000 0.979 163 G CA 0.398 45.432 45.100 -0.110 0.000 0.641 163 G HN 1.878 nan 8.290 nan 0.000 0.530 164 c N 1.119 119.697 118.600 -0.036 0.000 2.538 164 c HA 0.402 4.972 4.570 -0.000 0.000 0.408 164 c C 1.993 176.081 174.090 -0.004 0.000 1.421 164 c CA 1.194 57.524 56.329 0.002 0.000 1.642 164 c CB 0.161 42.688 42.510 0.030 0.000 2.553 164 c HN 0.636 nan 8.230 nan 0.000 0.604 165 Q N 2.459 122.264 119.800 0.009 0.000 2.396 165 Q HA 0.171 4.511 4.340 -0.000 0.000 0.220 165 Q C 0.654 176.662 176.000 0.014 0.000 0.900 165 Q CA 0.758 56.563 55.803 0.002 0.000 0.925 165 Q CB 0.322 29.061 28.738 0.002 0.000 1.065 165 Q HN 0.944 nan 8.270 nan 0.000 0.535 166 S N -2.084 113.634 115.700 0.030 0.000 2.627 166 S HA 0.635 5.105 4.470 -0.000 0.000 0.268 166 S C -0.017 174.609 174.600 0.044 0.000 1.130 166 S CA -0.412 57.806 58.200 0.030 0.000 0.819 166 S CB 1.251 64.468 63.200 0.027 0.000 1.100 166 S HN 0.472 nan 8.310 nan 0.000 0.465 167 G N 0.378 109.198 108.800 0.034 0.000 2.584 167 G HA2 0.257 4.217 3.960 -0.000 0.000 0.229 167 G HA3 0.257 4.217 3.960 -0.000 0.000 0.229 167 G C 0.487 175.408 174.900 0.036 0.000 1.320 167 G CA 0.072 45.194 45.100 0.037 0.000 0.891 167 G HN 2.154 nan 8.290 nan 0.000 0.573 168 G N -0.289 108.538 108.800 0.046 0.000 3.353 168 G HA2 0.397 4.357 3.960 -0.000 0.000 0.247 168 G HA3 0.397 4.357 3.960 -0.000 0.000 0.247 168 G C 0.797 175.726 174.900 0.047 0.000 1.025 168 G CA 0.803 45.927 45.100 0.040 0.000 1.863 168 G HN 1.077 nan 8.290 nan 0.000 0.635 169 c N 0.836 119.461 118.600 0.043 0.000 2.679 169 c HA 0.076 4.646 4.570 -0.000 0.000 0.417 169 c C 0.597 174.706 174.090 0.032 0.000 1.302 169 c CA -0.987 55.368 56.329 0.042 0.000 1.973 169 c CB 0.332 42.861 42.510 0.031 0.000 2.715 169 c HN 0.562 nan 8.230 nan 0.000 0.628 170 D N 1.423 121.843 120.400 0.033 0.000 2.525 170 D HA 0.302 4.942 4.640 -0.000 0.000 0.235 170 D C 0.730 177.040 176.300 0.016 0.000 1.137 170 D CA 0.778 54.793 54.000 0.024 0.000 0.868 170 D CB 0.420 41.233 40.800 0.023 0.000 1.180 170 D HN 0.765 nan 8.370 nan 0.000 0.465 171 G N 0.000 108.807 108.800 0.012 0.000 5.446 171 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 171 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 171 G CA 0.000 45.105 45.100 0.008 0.000 0.502 171 G HN 0.000 nan 8.290 nan 0.000 0.925