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 7wga_1_B 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 0.000 176.256 176.300 -0.073 0.000 0.893 2 R CA 0.000 56.027 56.100 -0.121 0.000 0.921 2 R CB 0.000 30.188 30.300 -0.187 0.000 0.687 3 c N -1.777 116.772 118.600 -0.085 0.000 3.213 3 c HA 0.958 5.527 4.570 -0.001 0.000 0.319 3 c C 0.996 175.054 174.090 -0.054 0.000 1.386 3 c CA 0.293 56.593 56.329 -0.047 0.000 1.494 3 c CB 1.091 43.590 42.510 -0.020 0.000 1.905 3 c HN 1.295 nan 8.230 nan 0.000 0.456 4 G N 0.655 109.434 108.800 -0.035 0.000 2.569 4 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.259 4 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.259 4 G C 0.693 175.571 174.900 -0.035 0.000 1.263 4 G CA 1.057 46.137 45.100 -0.034 0.000 0.928 4 G HN 1.516 nan 8.290 nan 0.000 0.572 5 E N -0.045 120.135 120.200 -0.034 0.000 2.110 5 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 5 E C 2.093 178.673 176.600 -0.033 0.000 0.988 5 E CA 1.791 58.175 56.400 -0.028 0.000 0.804 5 E CB -0.180 29.507 29.700 -0.022 0.000 0.745 5 E HN 0.547 nan 8.360 nan 0.000 0.458 6 Q N -0.292 119.478 119.800 -0.049 0.000 2.452 6 Q HA 0.121 4.461 4.340 -0.001 0.000 0.214 6 Q C 0.551 176.506 176.000 -0.075 0.000 0.966 6 Q CA 0.805 56.568 55.803 -0.067 0.000 0.964 6 Q CB 0.678 29.349 28.738 -0.112 0.000 0.992 6 Q HN 0.369 nan 8.270 nan 0.000 0.517 7 G N -1.980 106.787 108.800 -0.054 0.000 5.103 7 G HA2 0.145 4.104 3.960 -0.001 0.000 0.233 7 G HA3 0.145 4.104 3.960 -0.001 0.000 0.233 7 G C -0.166 174.717 174.900 -0.028 0.000 0.910 7 G CA -0.195 44.876 45.100 -0.047 0.000 0.763 7 G HN -0.017 nan 8.290 nan 0.000 0.290 8 S N -0.126 115.560 115.700 -0.023 0.000 3.787 8 S HA -0.213 4.256 4.470 -0.001 0.000 0.321 8 S C 0.892 175.485 174.600 -0.012 0.000 1.119 8 S CA 0.810 59.002 58.200 -0.013 0.000 0.918 8 S CB -1.957 61.237 63.200 -0.009 0.000 0.913 8 S HN 1.060 nan 8.310 nan 0.000 0.506 9 N N -1.734 116.957 118.700 -0.016 0.000 2.714 9 N HA -0.227 4.512 4.740 -0.001 0.000 0.250 9 N C 0.056 175.559 175.510 -0.012 0.000 1.117 9 N CA 1.127 54.169 53.050 -0.014 0.000 0.719 9 N CB -0.660 37.822 38.487 -0.010 0.000 1.081 9 N HN 0.568 nan 8.380 nan 0.000 0.557 10 M N 0.966 120.558 119.600 -0.014 0.000 2.219 10 M HA 0.157 4.636 4.480 -0.001 0.000 0.307 10 M C 0.317 176.611 176.300 -0.009 0.000 1.116 10 M CA 0.981 56.275 55.300 -0.011 0.000 1.181 10 M CB 0.489 33.081 32.600 -0.014 0.000 1.410 10 M HN 0.058 nan 8.290 nan 0.000 0.454 11 E N 0.246 120.444 120.200 -0.003 0.000 2.293 11 E HA 0.357 4.706 4.350 -0.001 0.000 0.270 11 E C -1.304 175.298 176.600 0.004 0.000 0.879 11 E CA -0.917 55.484 56.400 0.001 0.000 0.756 11 E CB 1.454 31.158 29.700 0.006 0.000 1.208 11 E HN 0.649 nan 8.360 nan 0.000 0.428 12 c N 3.438 122.041 118.600 0.005 0.000 2.676 12 c HA 0.225 4.795 4.570 -0.001 0.000 0.416 12 c C -1.642 172.452 174.090 0.006 0.000 1.299 12 c CA -1.027 55.303 56.329 0.002 0.000 2.048 12 c CB -1.026 41.482 42.510 -0.003 0.000 2.713 12 c HN 0.541 nan 8.230 nan 0.000 0.624 13 P HA 0.196 nan 4.420 nan 0.000 0.277 13 P C -0.453 176.851 177.300 0.006 0.000 1.240 13 P CA -0.086 63.017 63.100 0.005 0.000 0.798 13 P CB 0.137 31.837 31.700 0.000 0.000 0.979 14 N N 1.237 119.945 118.700 0.013 0.000 2.725 14 N HA -0.215 4.524 4.740 -0.001 0.000 0.251 14 N C -0.267 175.262 175.510 0.031 0.000 1.031 14 N CA 0.522 53.582 53.050 0.017 0.000 0.720 14 N CB -1.770 36.719 38.487 0.004 0.000 0.930 14 N HN 0.488 nan 8.380 nan 0.000 0.543 15 N N -2.446 116.285 118.700 0.051 0.000 2.661 15 N HA -0.228 4.512 4.740 -0.001 0.000 0.249 15 N C -0.443 175.088 175.510 0.034 0.000 1.142 15 N CA 0.775 53.862 53.050 0.062 0.000 0.727 15 N CB -0.540 38.013 38.487 0.109 0.000 1.099 15 N HN 0.322 nan 8.380 nan 0.000 0.558 16 L N 0.830 122.057 121.223 0.007 0.000 2.485 16 L HA 0.027 4.366 4.340 -0.001 0.000 0.275 16 L C 0.899 177.758 176.870 -0.019 0.000 1.207 16 L CA 0.020 54.844 54.840 -0.028 0.000 0.855 16 L CB 0.378 42.402 42.059 -0.058 0.000 1.114 16 L HN 0.198 nan 8.230 nan 0.000 0.485 17 c N 2.360 120.944 118.600 -0.027 0.000 2.539 17 c HA 0.237 4.806 4.570 -0.001 0.000 0.392 17 c C 0.550 174.672 174.090 0.055 0.000 1.269 17 c CA -1.051 55.281 56.329 0.005 0.000 2.250 17 c CB 0.384 42.892 42.510 -0.003 0.000 2.584 17 c HN 0.858 nan 8.230 nan 0.000 0.589 18 c N 4.867 123.495 118.600 0.047 0.000 2.206 18 c HA 0.506 5.075 4.570 -0.001 0.000 0.324 18 c C 0.979 175.095 174.090 0.043 0.000 1.120 18 c CA -0.375 55.994 56.329 0.066 0.000 1.546 18 c CB -1.564 40.956 42.510 0.018 0.000 2.023 18 c HN 1.077 nan 8.230 nan 0.000 0.448 19 S N 4.312 120.087 115.700 0.125 0.000 2.572 19 S HA -0.016 4.453 4.470 -0.001 0.000 0.267 19 S C 1.312 175.837 174.600 -0.125 0.000 1.361 19 S CA 0.461 58.643 58.200 -0.030 0.000 1.009 19 S CB 0.563 63.740 63.200 -0.037 0.000 0.888 19 S HN 0.893 nan 8.310 nan 0.000 0.553 20 Q N 0.716 120.331 119.800 -0.309 0.000 2.541 20 Q HA -0.095 4.244 4.340 -0.001 0.000 0.215 20 Q C 0.585 176.380 176.000 -0.342 0.000 0.977 20 Q CA 1.310 56.900 55.803 -0.356 0.000 0.934 20 Q CB -0.611 27.838 28.738 -0.481 0.000 0.988 20 Q HN 0.945 nan 8.270 nan 0.000 0.521 21 Y N -0.043 120.278 120.300 0.035 0.000 2.462 21 Y HA 0.303 4.852 4.550 -0.001 0.000 0.261 21 Y C 1.322 177.178 175.900 -0.073 0.000 1.146 21 Y CA -0.115 58.031 58.100 0.077 0.000 1.283 21 Y CB 1.114 39.718 38.460 0.240 0.000 1.090 21 Y HN 0.323 nan 8.280 nan 0.000 0.526 22 G N -0.247 108.550 108.800 -0.006 0.000 2.141 22 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.195 22 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.195 22 G C -0.708 173.990 174.900 -0.337 0.000 1.012 22 G CA -0.573 44.403 45.100 -0.207 0.000 0.696 22 G HN 0.314 nan 8.290 nan 0.000 0.508 23 Y N -0.990 119.393 120.300 0.138 0.000 2.524 23 Y HA 0.643 5.192 4.550 -0.001 0.000 0.344 23 Y C 0.900 176.923 175.900 0.205 0.000 1.012 23 Y CA -1.165 57.039 58.100 0.172 0.000 1.068 23 Y CB 1.497 40.090 38.460 0.221 0.000 1.249 23 Y HN 0.230 nan 8.280 nan 0.000 0.468 24 c N 1.956 120.701 118.600 0.241 0.000 2.369 24 c HA 0.909 5.478 4.570 -0.001 0.000 0.358 24 c C 0.824 174.745 174.090 -0.282 0.000 1.274 24 c CA -0.130 56.218 56.329 0.032 0.000 1.935 24 c CB -0.272 42.236 42.510 -0.002 0.000 2.431 24 c HN 1.047 nan 8.230 nan 0.000 0.545 25 G N 2.475 110.948 108.800 -0.544 0.000 2.348 25 G HA2 0.579 4.538 3.960 -0.001 0.000 0.296 25 G HA3 0.579 4.538 3.960 -0.001 0.000 0.296 25 G C -1.933 172.608 174.900 -0.598 0.000 1.258 25 G CA -0.484 44.041 45.100 -0.958 0.000 0.868 25 G HN 0.552 nan 8.290 nan 0.000 0.488 26 M N -0.079 119.228 119.600 -0.488 0.000 2.446 26 M HA 0.755 5.235 4.480 -0.001 0.000 0.294 26 M C -0.050 176.285 176.300 0.058 0.000 1.158 26 M CA 0.921 56.152 55.300 -0.115 0.000 0.899 26 M CB 1.812 34.384 32.600 -0.047 0.000 1.687 26 M HN 2.470 nan 8.290 nan 0.000 0.455 27 G N 1.791 110.646 108.800 0.091 0.000 2.354 27 G HA2 0.226 4.186 3.960 -0.001 0.000 0.582 27 G HA3 0.226 4.186 3.960 -0.001 0.000 0.582 27 G C 0.170 174.945 174.900 -0.208 0.000 1.316 27 G CA -0.283 44.883 45.100 0.112 0.000 0.995 27 G HN 1.247 nan 8.290 nan 0.000 0.573 28 G N -0.726 107.961 108.800 -0.188 0.000 2.450 28 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.220 28 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.220 28 G C 1.169 175.848 174.900 -0.367 0.000 1.130 28 G CA 2.000 46.832 45.100 -0.446 0.000 0.760 28 G HN 0.655 nan 8.290 nan 0.000 0.557 29 D N -0.665 119.587 120.400 -0.246 0.000 2.219 29 D HA -0.027 4.612 4.640 -0.001 0.000 0.205 29 D C 1.793 177.722 176.300 -0.619 0.000 0.970 29 D CA 0.849 54.611 54.000 -0.396 0.000 0.851 29 D CB -0.022 40.485 40.800 -0.489 0.000 0.943 29 D HN 0.517 nan 8.370 nan 0.000 0.488 30 Y N -0.779 119.382 120.300 -0.231 0.000 2.472 30 Y HA 0.101 4.650 4.550 -0.001 0.000 0.288 30 Y C 2.481 178.188 175.900 -0.321 0.000 1.154 30 Y CA 0.129 58.103 58.100 -0.210 0.000 1.238 30 Y CB -0.328 38.048 38.460 -0.139 0.000 1.287 30 Y HN -0.056 nan 8.280 nan 0.000 0.524 31 c N 0.503 118.879 118.600 -0.373 0.000 2.481 31 c HA 0.247 4.816 4.570 -0.001 0.000 0.275 31 c C 1.921 175.536 174.090 -0.792 0.000 1.419 31 c CA 0.211 56.142 56.329 -0.663 0.000 1.773 31 c CB -1.646 40.223 42.510 -1.069 0.000 1.862 31 c HN 0.551 nan 8.230 nan 0.000 0.530 32 G N 0.229 108.579 108.800 -0.750 0.000 2.486 32 G HA2 0.300 4.259 3.960 -0.001 0.000 0.272 32 G HA3 0.300 4.259 3.960 -0.001 0.000 0.272 32 G C -0.159 174.632 174.900 -0.182 0.000 1.426 32 G CA -0.216 44.647 45.100 -0.395 0.000 1.058 32 G HN 0.271 nan 8.290 nan 0.000 0.531 33 K N 0.050 120.394 120.400 -0.093 0.000 2.504 33 K HA 0.301 4.620 4.320 -0.001 0.000 0.278 33 K C 1.220 177.744 176.600 -0.128 0.000 1.025 33 K CA 1.252 57.498 56.287 -0.069 0.000 1.093 33 K CB -0.056 32.419 32.500 -0.043 0.000 0.873 33 K HN 1.464 nan 8.250 nan 0.000 0.483 34 G N 2.623 111.358 108.800 -0.108 0.000 2.199 34 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.254 34 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.254 34 G C 0.578 175.394 174.900 -0.140 0.000 0.982 34 G CA 0.016 45.030 45.100 -0.142 0.000 0.632 34 G HN 0.906 nan 8.290 nan 0.000 0.529 35 c N 0.954 119.477 118.600 -0.129 0.000 2.550 35 c HA 0.403 4.972 4.570 -0.001 0.000 0.406 35 c C 2.003 176.052 174.090 -0.069 0.000 1.366 35 c CA 1.414 57.679 56.329 -0.107 0.000 1.712 35 c CB 0.288 42.730 42.510 -0.115 0.000 2.613 35 c HN 0.649 nan 8.230 nan 0.000 0.608 36 Q N 2.927 122.695 119.800 -0.053 0.000 2.394 36 Q HA 0.198 4.538 4.340 -0.001 0.000 0.218 36 Q C 0.504 176.487 176.000 -0.028 0.000 0.907 36 Q CA 0.668 56.447 55.803 -0.040 0.000 0.919 36 Q CB 0.178 28.892 28.738 -0.039 0.000 1.051 36 Q HN 0.965 nan 8.270 nan 0.000 0.538 37 N N -1.767 116.920 118.700 -0.023 0.000 3.261 37 N HA 0.406 5.146 4.740 -0.001 0.000 0.248 37 N C -0.295 175.209 175.510 -0.011 0.000 1.498 37 N CA -0.212 52.827 53.050 -0.019 0.000 0.884 37 N CB 1.169 39.646 38.487 -0.017 0.000 1.428 37 N HN 0.105 nan 8.380 nan 0.000 0.517 38 G N -0.447 108.349 108.800 -0.008 0.000 2.660 38 G HA2 0.131 4.090 3.960 -0.001 0.000 0.215 38 G HA3 0.131 4.090 3.960 -0.001 0.000 0.215 38 G C 0.044 174.950 174.900 0.010 0.000 1.345 38 G CA 0.036 45.140 45.100 0.007 0.000 0.877 38 G HN 1.383 nan 8.290 nan 0.000 0.549 39 A N -0.479 122.364 122.820 0.038 0.000 2.863 39 A HA 0.425 4.744 4.320 -0.001 0.000 0.246 39 A C 1.302 178.952 177.584 0.109 0.000 1.772 39 A CA 1.074 53.157 52.037 0.076 0.000 1.456 39 A CB -1.515 17.557 19.000 0.120 0.000 0.930 39 A HN 1.579 nan 8.150 nan 0.000 0.630 40 c N -0.300 118.337 118.600 0.063 0.000 2.703 40 c HA 0.019 4.588 4.570 -0.001 0.000 0.411 40 c C 1.561 175.810 174.090 0.264 0.000 1.290 40 c CA -0.367 56.003 56.329 0.069 0.000 2.054 40 c CB -0.590 41.935 42.510 0.026 0.000 2.732 40 c HN 0.852 nan 8.230 nan 0.000 0.650 41 W N 1.236 122.537 121.300 0.001 0.000 2.355 41 W HA 0.000 4.659 4.660 -0.001 0.000 0.309 41 W C 1.404 177.920 176.519 -0.005 0.000 1.206 41 W CA 0.924 58.268 57.345 -0.001 0.000 1.284 41 W CB -1.366 28.096 29.460 0.004 0.000 1.145 41 W HN 0.482 nan 8.180 nan 0.000 0.502 42 T N 1.566 116.263 114.554 0.238 0.000 2.762 42 T HA 0.288 4.637 4.350 -0.001 0.000 0.303 42 T C 0.252 175.024 174.700 0.120 0.000 0.977 42 T CA -0.295 61.891 62.100 0.145 0.000 0.961 42 T CB 0.884 69.824 68.868 0.120 0.000 0.944 42 T HN -0.255 nan 8.240 nan 0.000 0.481 43 S N 3.687 119.460 115.700 0.122 0.000 2.558 43 S HA 0.070 4.539 4.470 -0.001 0.000 0.287 43 S C 0.799 175.483 174.600 0.139 0.000 1.321 43 S CA -0.098 58.174 58.200 0.121 0.000 1.048 43 S CB 0.371 63.685 63.200 0.190 0.000 0.844 43 S HN 0.518 nan 8.310 nan 0.000 0.512 44 K N 1.751 122.190 120.400 0.065 0.000 2.090 44 K HA 0.363 4.682 4.320 -0.001 0.000 0.250 44 K C 0.037 176.631 176.600 -0.011 0.000 1.004 44 K CA -0.940 55.363 56.287 0.026 0.000 0.919 44 K CB 0.435 32.931 32.500 -0.008 0.000 1.045 44 K HN 0.363 nan 8.250 nan 0.000 0.471 45 R N 0.501 120.953 120.500 -0.079 0.000 2.560 45 R HA 0.355 4.694 4.340 -0.001 0.000 0.270 45 R C 0.185 176.421 176.300 -0.107 0.000 1.074 45 R CA -0.390 55.605 56.100 -0.175 0.000 1.140 45 R CB 0.246 30.441 30.300 -0.175 0.000 1.073 45 R HN 0.986 nan 8.270 nan 0.000 0.527 46 c N -3.169 115.363 118.600 -0.113 0.000 3.284 46 c HA 0.790 5.359 4.570 -0.001 0.000 0.348 46 c C 0.755 174.814 174.090 -0.052 0.000 1.448 46 c CA -0.287 56.005 56.329 -0.061 0.000 1.223 46 c CB 0.725 43.213 42.510 -0.038 0.000 1.588 46 c HN 1.069 nan 8.230 nan 0.000 0.451 47 G N 1.492 110.273 108.800 -0.031 0.000 2.591 47 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.278 47 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.278 47 G C 1.083 175.965 174.900 -0.030 0.000 1.293 47 G CA 1.629 46.715 45.100 -0.024 0.000 0.930 47 G HN 2.598 nan 8.290 nan 0.000 0.562 48 S N -0.169 115.516 115.700 -0.026 0.000 2.381 48 S HA -0.337 4.133 4.470 -0.001 0.000 0.230 48 S C 2.137 176.719 174.600 -0.030 0.000 1.052 48 S CA 2.742 60.927 58.200 -0.025 0.000 1.068 48 S CB -0.616 62.570 63.200 -0.024 0.000 0.918 48 S HN 1.280 nan 8.310 nan 0.000 0.448 49 Q N 1.781 121.558 119.800 -0.039 0.000 2.364 49 Q HA 0.217 4.556 4.340 -0.001 0.000 0.207 49 Q C 1.230 177.195 176.000 -0.058 0.000 0.970 49 Q CA 1.190 56.965 55.803 -0.047 0.000 0.888 49 Q CB -0.474 28.230 28.738 -0.057 0.000 0.951 49 Q HN 0.742 nan 8.270 nan 0.000 0.469 50 A N 0.519 123.304 122.820 -0.057 0.000 3.041 50 A HA 0.577 4.896 4.320 -0.001 0.000 0.307 50 A C 1.124 178.687 177.584 -0.036 0.000 1.116 50 A CA 0.028 52.033 52.037 -0.054 0.000 1.001 50 A CB -0.300 18.660 19.000 -0.068 0.000 1.112 50 A HN 0.365 nan 8.150 nan 0.000 0.556 51 G N -0.802 107.981 108.800 -0.029 0.000 2.225 51 G HA2 0.022 3.982 3.960 -0.001 0.000 0.272 51 G HA3 0.022 3.982 3.960 -0.001 0.000 0.272 51 G C 1.519 176.408 174.900 -0.019 0.000 0.996 51 G CA 1.337 46.425 45.100 -0.021 0.000 0.710 51 G HN 2.306 nan 8.290 nan 0.000 0.522 52 G N -2.266 106.521 108.800 -0.021 0.000 2.168 52 G HA2 0.293 4.253 3.960 -0.001 0.000 0.197 52 G HA3 0.293 4.253 3.960 -0.001 0.000 0.197 52 G C 0.662 175.552 174.900 -0.017 0.000 0.997 52 G CA 0.960 46.050 45.100 -0.017 0.000 0.658 52 G HN 2.159 nan 8.290 nan 0.000 0.513 53 A N 0.448 123.255 122.820 -0.022 0.000 2.483 53 A HA 0.621 4.940 4.320 -0.001 0.000 0.238 53 A C 0.961 178.532 177.584 -0.022 0.000 1.070 53 A CA 1.515 53.538 52.037 -0.023 0.000 0.770 53 A CB 0.196 19.179 19.000 -0.028 0.000 1.008 53 A HN 0.954 nan 8.150 nan 0.000 0.497 54 T N 0.381 114.923 114.554 -0.019 0.000 2.897 54 T HA 0.498 4.847 4.350 -0.001 0.000 0.278 54 T C -0.009 174.674 174.700 -0.028 0.000 0.981 54 T CA -0.502 61.588 62.100 -0.018 0.000 0.973 54 T CB 0.912 69.773 68.868 -0.012 0.000 1.092 54 T HN 0.722 nan 8.240 nan 0.000 0.543 55 c N 2.010 120.589 118.600 -0.034 0.000 2.397 55 c HA 0.748 5.317 4.570 -0.001 0.000 0.343 55 c C 1.245 175.305 174.090 -0.049 0.000 1.188 55 c CA -0.835 55.461 56.329 -0.055 0.000 1.992 55 c CB 0.875 43.330 42.510 -0.093 0.000 2.358 55 c HN 1.066 nan 8.230 nan 0.000 0.518 56 T N -0.406 114.116 114.554 -0.054 0.000 2.882 56 T HA 0.339 4.688 4.350 -0.001 0.000 0.287 56 T C 0.271 174.947 174.700 -0.039 0.000 1.014 56 T CA -0.128 61.950 62.100 -0.036 0.000 1.049 56 T CB 0.184 69.033 68.868 -0.031 0.000 1.001 56 T HN 0.853 nan 8.240 nan 0.000 0.525 57 N N 0.525 119.222 118.700 -0.004 0.000 2.828 57 N HA -0.200 4.539 4.740 -0.001 0.000 0.248 57 N C -0.315 175.236 175.510 0.068 0.000 1.044 57 N CA 0.764 53.832 53.050 0.031 0.000 0.851 57 N CB -1.833 36.664 38.487 0.018 0.000 1.136 57 N HN 0.795 nan 8.380 nan 0.000 0.572 58 N N -0.307 118.413 118.700 0.032 0.000 2.727 58 N HA -0.188 4.551 4.740 -0.001 0.000 0.251 58 N C -0.942 174.604 175.510 0.059 0.000 1.040 58 N CA 1.152 54.244 53.050 0.069 0.000 0.712 58 N CB -0.800 37.765 38.487 0.130 0.000 0.912 58 N HN 0.655 nan 8.380 nan 0.000 0.545 59 Q N -0.451 119.245 119.800 -0.173 0.000 2.214 59 Q HA 0.469 4.808 4.340 -0.001 0.000 0.251 59 Q C 0.098 175.954 176.000 -0.241 0.000 0.936 59 Q CA -0.497 54.974 55.803 -0.554 0.000 0.894 59 Q CB 1.396 29.707 28.738 -0.713 0.000 1.252 59 Q HN 0.341 nan 8.270 nan 0.000 0.448 60 c N 0.777 119.257 118.600 -0.200 0.000 2.605 60 c HA 0.232 4.802 4.570 -0.001 0.000 0.404 60 c C 0.528 174.644 174.090 0.044 0.000 1.284 60 c CA -0.904 55.439 56.329 0.024 0.000 2.199 60 c CB 0.018 42.623 42.510 0.158 0.000 2.647 60 c HN 0.795 nan 8.230 nan 0.000 0.604 61 c N 4.378 123.024 118.600 0.076 0.000 2.264 61 c HA 0.583 5.153 4.570 -0.001 0.000 0.324 61 c C 0.860 175.041 174.090 0.150 0.000 1.267 61 c CA -0.347 56.043 56.329 0.101 0.000 1.618 61 c CB -1.012 41.524 42.510 0.042 0.000 2.278 61 c HN 1.077 nan 8.230 nan 0.000 0.499 62 S N 4.982 120.831 115.700 0.248 0.000 2.589 62 S HA 0.109 4.578 4.470 -0.001 0.000 0.265 62 S C 1.244 175.921 174.600 0.130 0.000 1.342 62 S CA 0.044 58.363 58.200 0.198 0.000 1.005 62 S CB 0.737 64.086 63.200 0.249 0.000 0.909 62 S HN 0.893 nan 8.310 nan 0.000 0.555 63 Q N 0.373 120.188 119.800 0.026 0.000 2.248 63 Q HA -0.214 4.125 4.340 -0.001 0.000 0.208 63 Q C 0.536 176.437 176.000 -0.165 0.000 0.984 63 Q CA 1.824 57.541 55.803 -0.143 0.000 0.875 63 Q CB -0.842 27.696 28.738 -0.333 0.000 0.910 63 Q HN 0.943 nan 8.270 nan 0.000 0.433 64 Y N 0.509 120.848 120.300 0.065 0.000 2.468 64 Y HA 0.383 4.933 4.550 -0.001 0.000 0.268 64 Y C 1.154 177.061 175.900 0.012 0.000 1.177 64 Y CA -0.102 58.051 58.100 0.088 0.000 1.265 64 Y CB 0.390 38.970 38.460 0.200 0.000 1.103 64 Y HN 0.229 nan 8.280 nan 0.000 0.522 65 G N 0.360 109.232 108.800 0.119 0.000 2.353 65 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.294 65 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.294 65 G C -0.946 173.796 174.900 -0.264 0.000 1.077 65 G CA -0.381 44.685 45.100 -0.055 0.000 1.098 65 G HN 0.361 nan 8.290 nan 0.000 0.511 66 Y N -1.218 119.176 120.300 0.158 0.000 2.457 66 Y HA 0.550 5.100 4.550 -0.000 0.000 0.343 66 Y C 0.909 176.897 175.900 0.147 0.000 0.994 66 Y CA -1.041 57.153 58.100 0.158 0.000 1.031 66 Y CB 1.515 40.117 38.460 0.237 0.000 1.246 66 Y HN 0.407 nan 8.280 nan 0.000 0.449 67 c N 2.047 120.732 118.600 0.143 0.000 2.539 67 c HA 0.911 5.481 4.570 -0.001 0.000 0.392 67 c C 0.914 174.779 174.090 -0.376 0.000 1.269 67 c CA 0.114 56.401 56.329 -0.069 0.000 2.250 67 c CB 0.021 42.462 42.510 -0.115 0.000 2.584 67 c HN 1.046 nan 8.230 nan 0.000 0.589 68 G N 0.924 109.339 108.800 -0.642 0.000 2.341 68 G HA2 0.630 4.589 3.960 -0.001 0.000 0.299 68 G HA3 0.630 4.589 3.960 -0.001 0.000 0.299 68 G C -1.911 172.531 174.900 -0.765 0.000 1.274 68 G CA -0.350 44.055 45.100 -1.157 0.000 0.853 68 G HN 0.409 nan 8.290 nan 0.000 0.493 69 F N -0.345 119.422 119.950 -0.304 0.000 2.626 69 F HA 0.826 5.353 4.527 -0.001 0.000 0.311 69 F C 0.711 176.636 175.800 0.209 0.000 1.088 69 F CA 0.239 58.250 58.000 0.017 0.000 0.949 69 F CB 2.048 41.047 39.000 -0.003 0.000 1.322 69 F HN 1.744 nan 8.300 nan 0.000 0.461 70 G N 0.355 109.410 108.800 0.425 0.000 2.655 70 G HA2 0.312 4.271 3.960 -0.001 0.000 0.680 70 G HA3 0.312 4.271 3.960 -0.001 0.000 0.680 70 G C 0.573 175.617 174.900 0.240 0.000 1.302 70 G CA -0.143 45.126 45.100 0.282 0.000 0.872 70 G HN 1.378 nan 8.290 nan 0.000 0.540 71 A N -0.517 122.383 122.820 0.133 0.000 1.915 71 A HA -0.125 4.195 4.320 -0.001 0.000 0.220 71 A C 2.074 179.671 177.584 0.022 0.000 1.198 71 A CA 2.820 54.899 52.037 0.069 0.000 0.647 71 A CB -0.596 18.430 19.000 0.043 0.000 0.825 71 A HN 1.087 nan 8.150 nan 0.000 0.456 72 E N -1.825 118.342 120.200 -0.055 0.000 2.338 72 E HA -0.082 4.268 4.350 -0.001 0.000 0.197 72 E C 1.381 177.683 176.600 -0.495 0.000 1.007 72 E CA 1.111 57.349 56.400 -0.271 0.000 0.849 72 E CB -0.230 29.234 29.700 -0.394 0.000 0.774 72 E HN 0.845 nan 8.360 nan 0.000 0.506 73 Y N -1.690 118.665 120.300 0.093 0.000 2.351 73 Y HA 0.047 4.596 4.550 -0.002 0.000 0.291 73 Y C 2.132 178.083 175.900 0.084 0.000 1.153 73 Y CA 0.249 58.404 58.100 0.091 0.000 1.193 73 Y CB -0.408 38.100 38.460 0.080 0.000 1.187 73 Y HN 0.044 nan 8.280 nan 0.000 0.524 74 c N -0.097 118.647 118.600 0.239 0.000 2.485 74 c HA 0.268 4.837 4.570 -0.001 0.000 0.277 74 c C 2.173 176.318 174.090 0.092 0.000 1.376 74 c CA 0.194 56.624 56.329 0.168 0.000 1.759 74 c CB -1.472 41.155 42.510 0.196 0.000 1.970 74 c HN 0.608 nan 8.230 nan 0.000 0.509 75 G N 0.722 109.564 108.800 0.069 0.000 2.313 75 G HA2 0.350 4.310 3.960 -0.001 0.000 0.283 75 G HA3 0.350 4.310 3.960 -0.001 0.000 0.283 75 G C 0.355 175.266 174.900 0.018 0.000 1.476 75 G CA 0.392 45.512 45.100 0.034 0.000 1.054 75 G HN 0.676 nan 8.290 nan 0.000 0.550 76 A N -2.050 120.772 122.820 0.003 0.000 2.462 76 A HA 0.518 4.837 4.320 -0.001 0.000 0.243 76 A C 1.585 179.157 177.584 -0.021 0.000 1.076 76 A CA 1.202 53.234 52.037 -0.009 0.000 0.773 76 A CB -0.286 18.705 19.000 -0.014 0.000 1.010 76 A HN 2.503 nan 8.150 nan 0.000 0.493 77 G N 0.104 108.886 108.800 -0.029 0.000 2.234 77 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.260 77 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.260 77 G C 0.923 175.810 174.900 -0.023 0.000 0.987 77 G CA 0.503 45.572 45.100 -0.051 0.000 0.625 77 G HN 1.991 nan 8.290 nan 0.000 0.532 78 c N 1.280 119.884 118.600 0.006 0.000 2.348 78 c HA 0.343 4.912 4.570 -0.001 0.000 0.391 78 c C 1.819 175.921 174.090 0.021 0.000 1.463 78 c CA 1.665 58.015 56.329 0.034 0.000 1.550 78 c CB 0.050 42.589 42.510 0.050 0.000 2.539 78 c HN 0.683 nan 8.230 nan 0.000 0.588 79 Q N 3.578 123.394 119.800 0.027 0.000 2.214 79 Q HA 0.387 4.727 4.340 -0.001 0.000 0.229 79 Q C 0.426 176.437 176.000 0.018 0.000 0.835 79 Q CA 0.463 56.275 55.803 0.013 0.000 0.953 79 Q CB 0.907 29.646 28.738 0.002 0.000 1.131 79 Q HN 0.942 nan 8.270 nan 0.000 0.501 80 G N -0.583 108.234 108.800 0.029 0.000 2.616 80 G HA2 0.534 4.493 3.960 -0.001 0.000 0.294 80 G HA3 0.534 4.493 3.960 -0.001 0.000 0.294 80 G C -0.545 174.372 174.900 0.029 0.000 1.489 80 G CA -0.058 45.056 45.100 0.022 0.000 0.836 80 G HN 0.403 nan 8.290 nan 0.000 0.527 81 G N 0.672 109.488 108.800 0.027 0.000 2.610 81 G HA2 0.144 4.104 3.960 -0.001 0.000 0.304 81 G HA3 0.144 4.104 3.960 -0.001 0.000 0.304 81 G C -2.399 172.537 174.900 0.059 0.000 1.309 81 G CA -0.073 45.052 45.100 0.042 0.000 0.906 81 G HN 1.027 nan 8.290 nan 0.000 0.521 82 P HA 0.272 nan 4.420 nan 0.000 0.251 82 P C 0.774 178.124 177.300 0.083 0.000 1.624 82 P CA -0.156 62.994 63.100 0.082 0.000 0.907 82 P CB -0.969 30.806 31.700 0.125 0.000 1.867 83 c N 0.847 119.484 118.600 0.061 0.000 2.550 83 c HA 0.002 4.571 4.570 -0.001 0.000 0.406 83 c C 2.425 176.534 174.090 0.031 0.000 1.366 83 c CA -0.041 56.320 56.329 0.052 0.000 1.712 83 c CB -0.671 41.859 42.510 0.033 0.000 2.613 83 c HN 0.461 nan 8.230 nan 0.000 0.608 84 R N 1.559 122.080 120.500 0.036 0.000 2.096 84 R HA -0.034 4.305 4.340 -0.001 0.000 0.235 84 R C 1.000 177.293 176.300 -0.012 0.000 1.127 84 R CA 1.324 57.433 56.100 0.016 0.000 0.968 84 R CB -0.143 30.171 30.300 0.023 0.000 0.861 84 R HN 0.846 nan 8.270 nan 0.000 0.440 85 A N 1.799 124.609 122.820 -0.018 0.000 2.366 85 A HA 0.102 4.422 4.320 -0.001 0.000 0.272 85 A C -0.716 176.826 177.584 -0.071 0.000 1.135 85 A CA -0.659 51.351 52.037 -0.044 0.000 0.804 85 A CB 0.281 19.264 19.000 -0.028 0.000 1.064 85 A HN 0.128 nan 8.150 nan 0.000 0.499 86 D N 1.224 121.536 120.400 -0.147 0.000 2.571 86 D HA 0.023 4.662 4.640 -0.001 0.000 0.231 86 D C -0.073 176.154 176.300 -0.123 0.000 1.133 86 D CA 1.330 55.181 54.000 -0.248 0.000 0.862 86 D CB 0.496 40.901 40.800 -0.659 0.000 1.179 86 D HN 0.402 nan 8.370 nan 0.000 0.474 87 I N 2.355 122.911 120.570 -0.024 0.000 2.355 87 I HA 0.165 4.335 4.170 -0.001 0.000 0.288 87 I C 0.610 176.871 176.117 0.240 0.000 0.999 87 I CA -0.680 60.669 61.300 0.082 0.000 1.163 87 I CB 1.141 39.177 38.000 0.059 0.000 1.316 87 I HN -0.059 nan 8.210 nan 0.000 0.454 88 K N 5.270 125.827 120.400 0.262 0.000 2.118 88 K HA 0.704 5.023 4.320 -0.001 0.000 0.264 88 K C -0.586 176.123 176.600 0.181 0.000 1.000 88 K CA -0.247 56.244 56.287 0.340 0.000 0.929 88 K CB 1.411 34.100 32.500 0.314 0.000 1.021 88 K HN 0.837 nan 8.250 nan 0.000 0.463 89 c N -1.250 117.435 118.600 0.141 0.000 3.259 89 c HA 0.885 5.454 4.570 -0.001 0.000 0.344 89 c C 0.429 174.541 174.090 0.036 0.000 1.401 89 c CA -0.282 56.093 56.329 0.077 0.000 1.219 89 c CB 0.268 42.829 42.510 0.084 0.000 1.521 89 c HN 1.048 nan 8.230 nan 0.000 0.455 90 G N 0.974 109.783 108.800 0.014 0.000 2.542 90 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.235 90 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.235 90 G C 0.711 175.603 174.900 -0.014 0.000 1.286 90 G CA 0.541 45.634 45.100 -0.011 0.000 0.904 90 G HN 1.888 nan 8.290 nan 0.000 0.577 91 S N -0.152 115.532 115.700 -0.027 0.000 2.399 91 S HA -0.108 4.361 4.470 -0.001 0.000 0.231 91 S C 2.186 176.778 174.600 -0.013 0.000 1.022 91 S CA 2.368 60.554 58.200 -0.022 0.000 0.983 91 S CB -0.228 62.954 63.200 -0.031 0.000 0.803 91 S HN 0.585 nan 8.310 nan 0.000 0.480 92 Q N 0.165 119.954 119.800 -0.019 0.000 2.515 92 Q HA 0.312 4.651 4.340 -0.001 0.000 0.212 92 Q C 0.820 176.827 176.000 0.013 0.000 0.970 92 Q CA 0.708 56.504 55.803 -0.012 0.000 0.941 92 Q CB 0.048 28.760 28.738 -0.045 0.000 0.998 92 Q HN 0.473 nan 8.270 nan 0.000 0.518 93 A N -1.323 121.507 122.820 0.016 0.000 2.515 93 A HA 0.555 4.874 4.320 -0.001 0.000 0.253 93 A C 0.743 178.339 177.584 0.020 0.000 0.863 93 A CA -0.050 52.005 52.037 0.031 0.000 1.124 93 A CB -0.213 18.819 19.000 0.054 0.000 1.214 93 A HN 0.239 nan 8.150 nan 0.000 0.470 94 G N -0.909 107.898 108.800 0.010 0.000 2.204 94 G HA2 0.211 4.171 3.960 -0.001 0.000 0.244 94 G HA3 0.211 4.171 3.960 -0.001 0.000 0.244 94 G C 1.615 176.515 174.900 -0.000 0.000 1.062 94 G CA 0.938 46.041 45.100 0.005 0.000 0.798 94 G HN 2.269 nan 8.290 nan 0.000 0.496 95 G N -0.905 107.893 108.800 -0.004 0.000 2.284 95 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.261 95 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.261 95 G C 0.739 175.633 174.900 -0.011 0.000 0.997 95 G CA 1.172 46.265 45.100 -0.011 0.000 0.621 95 G HN 1.206 nan 8.290 nan 0.000 0.534 96 K N 0.309 120.708 120.400 -0.002 0.000 2.619 96 K HA 0.070 4.389 4.320 -0.001 0.000 0.278 96 K C 0.641 177.241 176.600 -0.000 0.000 0.969 96 K CA 0.745 57.033 56.287 0.003 0.000 1.042 96 K CB -0.033 32.478 32.500 0.019 0.000 0.845 96 K HN 0.438 nan 8.250 nan 0.000 0.497 97 L N 2.776 123.996 121.223 -0.006 0.000 2.334 97 L HA 0.278 4.617 4.340 -0.001 0.000 0.273 97 L C 0.139 177.014 176.870 0.007 0.000 1.013 97 L CA -1.060 53.773 54.840 -0.011 0.000 0.816 97 L CB 1.762 43.797 42.059 -0.039 0.000 1.278 97 L HN 0.649 nan 8.230 nan 0.000 0.431 98 c N 2.376 120.985 118.600 0.016 0.000 2.657 98 c HA 0.298 4.867 4.570 -0.001 0.000 0.404 98 c C -1.685 172.413 174.090 0.012 0.000 1.291 98 c CA -0.631 55.713 56.329 0.026 0.000 2.218 98 c CB -0.161 42.369 42.510 0.034 0.000 2.687 98 c HN 0.506 nan 8.230 nan 0.000 0.634 99 P HA 0.193 nan 4.420 nan 0.000 0.284 99 P C -0.752 176.556 177.300 0.013 0.000 1.258 99 P CA -0.040 63.066 63.100 0.010 0.000 0.824 99 P CB 0.502 32.208 31.700 0.010 0.000 1.038 100 N N 1.805 120.515 118.700 0.017 0.000 2.725 100 N HA -0.200 4.539 4.740 -0.001 0.000 0.251 100 N C -0.215 175.315 175.510 0.033 0.000 1.031 100 N CA 0.691 53.755 53.050 0.023 0.000 0.720 100 N CB -1.983 36.514 38.487 0.016 0.000 0.930 100 N HN 0.581 nan 8.380 nan 0.000 0.543 101 N N -1.625 117.105 118.700 0.051 0.000 2.708 101 N HA -0.217 4.522 4.740 -0.001 0.000 0.249 101 N C -0.115 175.430 175.510 0.059 0.000 1.097 101 N CA 0.822 53.923 53.050 0.084 0.000 0.710 101 N CB -1.124 37.431 38.487 0.115 0.000 1.032 101 N HN 0.564 nan 8.380 nan 0.000 0.551 102 L N 0.457 121.698 121.223 0.031 0.000 2.426 102 L HA 0.139 4.479 4.340 -0.001 0.000 0.271 102 L C 1.012 177.905 176.870 0.038 0.000 1.169 102 L CA -0.339 54.506 54.840 0.008 0.000 0.836 102 L CB 0.663 42.707 42.059 -0.024 0.000 1.112 102 L HN 0.143 nan 8.230 nan 0.000 0.465 103 c N 1.841 120.473 118.600 0.053 0.000 2.593 103 c HA 0.109 4.679 4.570 -0.001 0.000 0.409 103 c C 0.743 174.921 174.090 0.147 0.000 1.304 103 c CA -1.040 55.352 56.329 0.104 0.000 2.007 103 c CB 0.104 42.702 42.510 0.147 0.000 2.614 103 c HN 0.816 nan 8.230 nan 0.000 0.585 104 c N 5.460 124.128 118.600 0.113 0.000 2.303 104 c HA 0.505 5.074 4.570 -0.001 0.000 0.341 104 c C 1.102 175.253 174.090 0.102 0.000 1.244 104 c CA -0.232 56.172 56.329 0.125 0.000 1.765 104 c CB -1.423 41.121 42.510 0.057 0.000 2.379 104 c HN 1.097 nan 8.230 nan 0.000 0.530 105 S N 4.336 120.133 115.700 0.161 0.000 2.617 105 S HA 0.042 4.512 4.470 -0.001 0.000 0.255 105 S C 1.129 175.568 174.600 -0.268 0.000 1.318 105 S CA 0.038 58.206 58.200 -0.053 0.000 0.978 105 S CB 0.405 63.509 63.200 -0.159 0.000 0.961 105 S HN 0.924 nan 8.310 nan 0.000 0.582 106 Q N -0.215 119.243 119.800 -0.570 0.000 2.226 106 Q HA -0.117 4.223 4.340 -0.001 0.000 0.204 106 Q C 1.129 176.628 176.000 -0.835 0.000 0.975 106 Q CA 1.747 57.050 55.803 -0.833 0.000 0.866 106 Q CB -0.197 27.784 28.738 -1.260 0.000 0.915 106 Q HN 0.912 nan 8.270 nan 0.000 0.440 107 W N -0.965 120.223 121.300 -0.187 0.000 3.139 107 W HA 0.353 5.013 4.660 -0.001 0.000 0.260 107 W C 1.081 177.334 176.519 -0.444 0.000 1.312 107 W CA 0.039 57.203 57.345 -0.302 0.000 1.606 107 W CB 0.345 29.596 29.460 -0.349 0.000 1.118 107 W HN 0.236 nan 8.180 nan 0.000 0.675 108 G N -0.076 108.596 108.800 -0.213 0.000 2.141 108 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.195 108 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.195 108 G C -0.682 174.165 174.900 -0.088 0.000 1.012 108 G CA -0.802 44.191 45.100 -0.178 0.000 0.696 108 G HN 0.053 nan 8.290 nan 0.000 0.508 109 F N -0.095 119.973 119.950 0.197 0.000 2.551 109 F HA 0.619 5.145 4.527 -0.001 0.000 0.316 109 F C 0.914 176.903 175.800 0.315 0.000 1.089 109 F CA -2.022 56.128 58.000 0.250 0.000 0.915 109 F CB 1.154 40.346 39.000 0.321 0.000 1.186 109 F HN 0.130 nan 8.300 nan 0.000 0.456 110 c N 2.023 120.845 118.600 0.371 0.000 2.637 110 c HA 0.731 5.300 4.570 -0.001 0.000 0.418 110 c C 0.893 174.887 174.090 -0.160 0.000 1.319 110 c CA 0.111 56.522 56.329 0.137 0.000 1.949 110 c CB -0.544 42.008 42.510 0.069 0.000 2.639 110 c HN 1.026 nan 8.230 nan 0.000 0.594 111 G N 2.301 110.797 108.800 -0.507 0.000 2.490 111 G HA2 0.643 4.603 3.960 -0.001 0.000 0.308 111 G HA3 0.643 4.603 3.960 -0.001 0.000 0.308 111 G C -2.009 172.495 174.900 -0.660 0.000 1.286 111 G CA -0.508 43.776 45.100 -1.361 0.000 0.825 111 G HN 0.621 nan 8.290 nan 0.000 0.479 112 L N -0.246 120.673 121.223 -0.508 0.000 2.513 112 L HA 0.712 5.051 4.340 -0.001 0.000 0.261 112 L C 0.331 177.252 176.870 0.086 0.000 0.945 112 L CA 0.048 54.837 54.840 -0.085 0.000 0.848 112 L CB 2.150 44.169 42.059 -0.067 0.000 1.334 112 L HN 1.855 nan 8.230 nan 0.000 0.407 113 G N 0.627 109.524 108.800 0.162 0.000 2.353 113 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.615 113 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.615 113 G C 0.333 175.352 174.900 0.198 0.000 1.280 113 G CA -0.148 45.055 45.100 0.172 0.000 1.000 113 G HN 0.579 nan 8.290 nan 0.000 0.516 114 S N -0.190 115.594 115.700 0.139 0.000 2.383 114 S HA -0.137 4.333 4.470 -0.001 0.000 0.229 114 S C 1.798 176.446 174.600 0.081 0.000 1.030 114 S CA 2.351 60.609 58.200 0.096 0.000 1.002 114 S CB -0.288 62.950 63.200 0.064 0.000 0.829 114 S HN 0.700 nan 8.310 nan 0.000 0.467 115 E N 0.536 120.784 120.200 0.080 0.000 2.268 115 E HA 0.038 4.388 4.350 -0.001 0.000 0.195 115 E C 1.264 177.704 176.600 -0.266 0.000 0.995 115 E CA 0.889 57.225 56.400 -0.107 0.000 0.836 115 E CB -0.264 29.309 29.700 -0.212 0.000 0.763 115 E HN 0.652 nan 8.360 nan 0.000 0.491 116 F N -1.670 118.317 119.950 0.061 0.000 2.453 116 F HA 0.087 4.613 4.527 -0.002 0.000 0.284 116 F C 1.825 177.631 175.800 0.010 0.000 1.065 116 F CA 0.144 58.172 58.000 0.047 0.000 1.411 116 F CB 0.037 39.078 39.000 0.069 0.000 1.131 116 F HN 0.038 nan 8.300 nan 0.000 0.582 117 c N -0.228 118.498 118.600 0.209 0.000 2.527 117 c HA 0.363 4.933 4.570 -0.001 0.000 0.280 117 c C 2.070 176.193 174.090 0.056 0.000 1.353 117 c CA 0.013 56.412 56.329 0.116 0.000 1.749 117 c CB -1.357 41.217 42.510 0.107 0.000 2.088 117 c HN 0.424 nan 8.230 nan 0.000 0.508 118 G N 0.272 109.099 108.800 0.046 0.000 2.479 118 G HA2 0.395 4.355 3.960 -0.001 0.000 0.275 118 G HA3 0.395 4.355 3.960 -0.001 0.000 0.275 118 G C 0.425 175.313 174.900 -0.020 0.000 1.421 118 G CA 0.327 45.437 45.100 0.015 0.000 1.059 118 G HN 0.617 nan 8.290 nan 0.000 0.535 119 G N -1.758 107.024 108.800 -0.030 0.000 2.115 119 G HA2 0.449 4.408 3.960 -0.001 0.000 0.244 119 G HA3 0.449 4.408 3.960 -0.001 0.000 0.244 119 G C 1.315 176.142 174.900 -0.122 0.000 1.105 119 G CA 0.842 45.907 45.100 -0.059 0.000 0.893 119 G HN 2.077 nan 8.290 nan 0.000 0.443 120 G N 0.739 109.456 108.800 -0.138 0.000 2.217 120 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.246 120 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.246 120 G C 1.187 175.967 174.900 -0.200 0.000 0.990 120 G CA 0.606 45.575 45.100 -0.219 0.000 0.627 120 G HN 1.832 nan 8.290 nan 0.000 0.522 121 c N 1.691 120.214 118.600 -0.128 0.000 2.378 121 c HA 0.337 4.906 4.570 -0.001 0.000 0.395 121 c C 2.020 176.072 174.090 -0.063 0.000 1.476 121 c CA 1.512 57.800 56.329 -0.068 0.000 1.541 121 c CB -0.058 42.447 42.510 -0.008 0.000 2.524 121 c HN 0.652 nan 8.230 nan 0.000 0.595 122 Q N 3.055 122.821 119.800 -0.056 0.000 2.391 122 Q HA 0.183 4.522 4.340 -0.001 0.000 0.211 122 Q C 0.683 176.665 176.000 -0.030 0.000 0.908 122 Q CA 0.760 56.532 55.803 -0.052 0.000 0.920 122 Q CB 0.219 28.919 28.738 -0.062 0.000 1.056 122 Q HN 0.945 nan 8.270 nan 0.000 0.523 123 S N -1.885 113.809 115.700 -0.009 0.000 2.627 123 S HA 0.638 5.107 4.470 -0.001 0.000 0.268 123 S C -0.043 174.570 174.600 0.021 0.000 1.130 123 S CA -0.533 57.655 58.200 -0.020 0.000 0.819 123 S CB 1.097 64.262 63.200 -0.059 0.000 1.100 123 S HN 0.496 nan 8.310 nan 0.000 0.465 124 G N 0.748 109.559 108.800 0.019 0.000 2.693 124 G HA2 0.329 4.289 3.960 -0.001 0.000 0.226 124 G HA3 0.329 4.289 3.960 -0.001 0.000 0.226 124 G C 0.574 175.603 174.900 0.214 0.000 1.354 124 G CA -0.048 45.122 45.100 0.117 0.000 0.873 124 G HN 2.223 nan 8.290 nan 0.000 0.562 125 A N -0.628 122.291 122.820 0.165 0.000 1.941 125 A HA 0.324 4.643 4.320 -0.001 0.000 0.207 125 A C 1.485 179.113 177.584 0.073 0.000 1.467 125 A CA 1.296 53.390 52.037 0.094 0.000 1.520 125 A CB -1.714 17.311 19.000 0.041 0.000 0.718 125 A HN 1.728 nan 8.150 nan 0.000 0.608 126 c N 0.139 118.795 118.600 0.094 0.000 2.597 126 c HA 0.189 4.758 4.570 -0.001 0.000 0.412 126 c C 2.101 176.214 174.090 0.038 0.000 1.348 126 c CA 0.587 56.954 56.329 0.063 0.000 1.769 126 c CB -0.066 42.475 42.510 0.052 0.000 2.641 126 c HN 0.835 nan 8.230 nan 0.000 0.612 127 S N -0.009 115.710 115.700 0.032 0.000 2.556 127 S HA -0.039 4.431 4.470 -0.001 0.000 0.216 127 S C 1.253 175.862 174.600 0.016 0.000 0.970 127 S CA 0.550 58.762 58.200 0.021 0.000 0.912 127 S CB -0.388 62.828 63.200 0.026 0.000 0.790 127 S HN 0.955 nan 8.310 nan 0.000 0.504 128 T N -1.967 112.597 114.554 0.016 0.000 3.100 128 T HA 0.121 4.470 4.350 -0.001 0.000 0.253 128 T C 0.338 175.048 174.700 0.016 0.000 1.118 128 T CA 0.407 62.513 62.100 0.011 0.000 1.058 128 T CB -0.819 68.050 68.868 0.003 0.000 0.953 128 T HN 0.345 nan 8.240 nan 0.000 0.515 129 D N 1.406 121.819 120.400 0.021 0.000 3.003 129 D HA -0.156 4.483 4.640 -0.001 0.000 0.223 129 D C -0.511 175.811 176.300 0.037 0.000 1.204 129 D CA 0.659 54.676 54.000 0.029 0.000 0.828 129 D CB -1.063 39.752 40.800 0.025 0.000 0.918 129 D HN 0.570 nan 8.370 nan 0.000 0.401 130 K N 2.123 122.547 120.400 0.041 0.000 2.174 130 K HA 0.452 4.771 4.320 -0.001 0.000 0.275 130 K C -2.254 174.380 176.600 0.057 0.000 1.015 130 K CA -1.740 54.572 56.287 0.040 0.000 0.933 130 K CB 0.910 33.428 32.500 0.030 0.000 1.025 130 K HN 0.144 nan 8.250 nan 0.000 0.463 131 P HA 0.012 nan 4.420 nan 0.000 0.271 131 P C -0.690 176.646 177.300 0.060 0.000 1.216 131 P CA -0.471 62.667 63.100 0.063 0.000 0.771 131 P CB 0.397 32.128 31.700 0.051 0.000 0.864 132 c N 1.022 119.666 118.600 0.073 0.000 2.822 132 c HA 0.975 5.544 4.570 -0.001 0.000 0.341 132 c C 0.879 175.005 174.090 0.060 0.000 1.301 132 c CA 0.284 56.653 56.329 0.066 0.000 1.706 132 c CB 0.759 43.319 42.510 0.083 0.000 2.178 132 c HN 0.932 nan 8.230 nan 0.000 0.481 133 G N 0.147 108.975 108.800 0.046 0.000 2.641 133 G HA2 0.184 4.143 3.960 -0.001 0.000 0.254 133 G HA3 0.184 4.143 3.960 -0.001 0.000 0.254 133 G C 0.791 175.706 174.900 0.024 0.000 1.315 133 G CA 1.400 46.520 45.100 0.033 0.000 0.907 133 G HN 2.195 nan 8.290 nan 0.000 0.572 134 K N -1.254 119.155 120.400 0.014 0.000 2.189 134 K HA -0.188 4.131 4.320 -0.001 0.000 0.207 134 K C 1.959 178.567 176.600 0.012 0.000 1.046 134 K CA 2.730 59.022 56.287 0.008 0.000 0.928 134 K CB -0.593 31.906 32.500 -0.002 0.000 0.720 134 K HN 0.681 nan 8.250 nan 0.000 0.458 135 D N -0.920 119.492 120.400 0.020 0.000 2.319 135 D HA 0.304 4.943 4.640 -0.001 0.000 0.230 135 D C -0.012 176.304 176.300 0.026 0.000 1.094 135 D CA 0.848 54.862 54.000 0.024 0.000 0.856 135 D CB 0.498 41.317 40.800 0.031 0.000 0.915 135 D HN 0.484 nan 8.370 nan 0.000 0.517 136 A N -0.514 122.321 122.820 0.025 0.000 3.453 136 A HA 0.519 4.838 4.320 -0.001 0.000 0.262 136 A C 1.213 178.808 177.584 0.018 0.000 1.026 136 A CA 0.020 52.071 52.037 0.024 0.000 0.938 136 A CB 0.128 19.147 19.000 0.032 0.000 1.246 136 A HN 0.050 nan 8.150 nan 0.000 0.546 137 G N -0.201 108.607 108.800 0.013 0.000 2.205 137 G HA2 0.052 4.011 3.960 -0.001 0.000 0.269 137 G HA3 0.052 4.011 3.960 -0.001 0.000 0.269 137 G C 1.708 176.613 174.900 0.008 0.000 0.977 137 G CA 1.435 46.541 45.100 0.009 0.000 0.652 137 G HN 2.559 nan 8.290 nan 0.000 0.539 138 G N -1.251 107.556 108.800 0.011 0.000 2.138 138 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.193 138 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.193 138 G C 0.179 175.087 174.900 0.013 0.000 0.998 138 G CA 0.973 46.079 45.100 0.011 0.000 0.668 138 G HN 1.152 nan 8.290 nan 0.000 0.516 139 R N 0.571 121.081 120.500 0.016 0.000 2.502 139 R HA 0.388 4.728 4.340 -0.001 0.000 0.292 139 R C 0.937 177.250 176.300 0.023 0.000 0.998 139 R CA 0.582 56.692 56.100 0.016 0.000 1.056 139 R CB 0.419 30.731 30.300 0.019 0.000 0.939 139 R HN 0.739 nan 8.270 nan 0.000 0.411 140 V N 2.772 122.696 119.914 0.016 0.000 2.612 140 V HA 0.395 4.514 4.120 -0.001 0.000 0.301 140 V C 0.325 176.430 176.094 0.018 0.000 1.046 140 V CA -1.203 61.109 62.300 0.020 0.000 0.946 140 V CB 1.279 33.107 31.823 0.010 0.000 1.003 140 V HN 0.815 nan 8.190 nan 0.000 0.459 141 c N 3.751 122.371 118.600 0.034 0.000 2.705 141 c HA 0.520 5.089 4.570 -0.001 0.000 0.382 141 c C 1.467 175.531 174.090 -0.043 0.000 1.322 141 c CA 0.450 56.802 56.329 0.038 0.000 2.290 141 c CB 0.213 42.795 42.510 0.120 0.000 2.650 141 c HN 1.200 nan 8.230 nan 0.000 0.695 142 T N -0.932 113.561 114.554 -0.101 0.000 2.847 142 T HA 0.313 4.662 4.350 -0.001 0.000 0.279 142 T C 0.377 174.781 174.700 -0.492 0.000 0.984 142 T CA -0.162 61.810 62.100 -0.214 0.000 0.988 142 T CB 0.207 68.970 68.868 -0.174 0.000 1.040 142 T HN 0.817 nan 8.240 nan 0.000 0.528 143 N N 0.431 118.872 118.700 -0.431 0.000 2.815 143 N HA -0.265 4.474 4.740 -0.001 0.000 0.247 143 N C 0.504 175.764 175.510 -0.416 0.000 1.030 143 N CA 1.044 53.767 53.050 -0.545 0.000 0.881 143 N CB -1.418 36.432 38.487 -1.062 0.000 1.134 143 N HN 0.918 nan 8.380 nan 0.000 0.582 144 N N -2.935 115.607 118.700 -0.263 0.000 2.925 144 N HA -0.204 4.535 4.740 -0.001 0.000 0.244 144 N C -0.972 174.561 175.510 0.040 0.000 1.000 144 N CA 0.836 53.836 53.050 -0.084 0.000 0.895 144 N CB -1.253 37.207 38.487 -0.046 0.000 1.119 144 N HN 0.445 nan 8.380 nan 0.000 0.569 145 Y N 0.442 120.729 120.300 -0.022 0.000 2.607 145 Y HA 0.045 4.594 4.550 -0.000 0.000 0.348 145 Y C 1.569 177.463 175.900 -0.009 0.000 1.261 145 Y CA -0.672 57.404 58.100 -0.039 0.000 1.480 145 Y CB 0.163 38.582 38.460 -0.068 0.000 1.358 145 Y HN 0.132 nan 8.280 nan 0.000 0.630 146 c N 1.913 120.622 118.600 0.182 0.000 2.463 146 c HA 0.301 4.871 4.570 -0.001 0.000 0.380 146 c C 0.575 174.776 174.090 0.185 0.000 1.264 146 c CA -1.284 55.139 56.329 0.157 0.000 2.161 146 c CB 0.159 42.775 42.510 0.177 0.000 2.515 146 c HN 0.890 nan 8.230 nan 0.000 0.565 147 c N 5.008 123.707 118.600 0.166 0.000 2.265 147 c HA 0.545 5.115 4.570 -0.001 0.000 0.332 147 c C 1.013 175.217 174.090 0.189 0.000 1.248 147 c CA -0.286 56.148 56.329 0.175 0.000 1.727 147 c CB -1.342 41.236 42.510 0.112 0.000 2.348 147 c HN 1.080 nan 8.230 nan 0.000 0.519 148 S N 4.713 120.579 115.700 0.277 0.000 2.606 148 S HA 0.162 4.632 4.470 -0.001 0.000 0.257 148 S C 1.068 175.712 174.600 0.074 0.000 1.327 148 S CA -0.017 58.306 58.200 0.204 0.000 0.984 148 S CB 0.592 63.963 63.200 0.286 0.000 0.941 148 S HN 0.893 nan 8.310 nan 0.000 0.576 149 K N -0.491 119.836 120.400 -0.121 0.000 2.283 149 K HA 0.012 4.332 4.320 -0.001 0.000 0.202 149 K C 1.089 177.539 176.600 -0.250 0.000 1.048 149 K CA 0.959 57.086 56.287 -0.267 0.000 0.948 149 K CB -0.439 31.790 32.500 -0.453 0.000 0.742 149 K HN 0.762 nan 8.250 nan 0.000 0.458 150 W N 1.387 122.679 121.300 -0.013 0.000 3.077 150 W HA 0.207 4.866 4.660 -0.001 0.000 0.245 150 W C 0.852 177.381 176.519 0.017 0.000 1.316 150 W CA 0.321 57.661 57.345 -0.009 0.000 1.537 150 W CB 0.002 29.442 29.460 -0.033 0.000 1.131 150 W HN 0.343 nan 8.180 nan 0.000 0.695 151 G N 0.777 109.708 108.800 0.218 0.000 2.176 151 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.252 151 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.252 151 G C -0.027 174.982 174.900 0.181 0.000 1.024 151 G CA 0.209 45.407 45.100 0.163 0.000 0.755 151 G HN 0.125 nan 8.290 nan 0.000 0.507 152 S N -1.393 114.455 115.700 0.247 0.000 2.568 152 S HA 0.697 5.166 4.470 -0.001 0.000 0.302 152 S C 0.229 175.009 174.600 0.299 0.000 1.082 152 S CA -0.407 57.948 58.200 0.258 0.000 1.009 152 S CB 1.953 65.331 63.200 0.296 0.000 1.069 152 S HN 0.546 nan 8.310 nan 0.000 0.500 153 c N 1.983 120.682 118.600 0.165 0.000 2.358 153 c HA 0.977 5.546 4.570 -0.001 0.000 0.342 153 c C 0.919 174.804 174.090 -0.343 0.000 1.234 153 c CA -0.182 56.177 56.329 0.049 0.000 1.969 153 c CB 0.204 42.777 42.510 0.104 0.000 2.346 153 c HN 1.050 nan 8.230 nan 0.000 0.525 154 G N 2.137 110.544 108.800 -0.655 0.000 2.430 154 G HA2 0.561 4.520 3.960 -0.001 0.000 0.300 154 G HA3 0.561 4.520 3.960 -0.001 0.000 0.300 154 G C -1.915 172.463 174.900 -0.871 0.000 1.330 154 G CA -0.445 43.817 45.100 -1.396 0.000 0.813 154 G HN 0.529 nan 8.290 nan 0.000 0.487 155 I N 0.603 120.757 120.570 -0.693 0.000 2.498 155 I HA 0.775 4.944 4.170 -0.001 0.000 0.290 155 I C 0.497 176.610 176.117 -0.006 0.000 1.032 155 I CA -0.194 60.967 61.300 -0.233 0.000 1.073 155 I CB 0.900 38.804 38.000 -0.161 0.000 1.251 155 I HN 1.417 nan 8.210 nan 0.000 0.426 156 G N 7.148 116.033 108.800 0.142 0.000 2.353 156 G HA2 0.123 4.082 3.960 -0.001 0.000 0.308 156 G HA3 0.123 4.082 3.960 -0.001 0.000 0.308 156 G C -2.805 172.207 174.900 0.186 0.000 1.418 156 G CA -0.487 44.733 45.100 0.200 0.000 0.966 156 G HN 0.338 nan 8.290 nan 0.000 0.638 157 P HA 0.008 nan 4.420 nan 0.000 0.219 157 P C 1.727 179.063 177.300 0.060 0.000 1.150 157 P CA 1.771 64.915 63.100 0.073 0.000 0.814 157 P CB 0.015 31.744 31.700 0.048 0.000 0.787 158 G N -2.238 106.581 108.800 0.032 0.000 2.776 158 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.209 158 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.209 158 G C 0.767 175.543 174.900 -0.207 0.000 1.145 158 G CA 0.337 45.384 45.100 -0.088 0.000 0.791 158 G HN 0.267 nan 8.290 nan 0.000 0.530 159 Y N -1.816 118.530 120.300 0.078 0.000 2.736 159 Y HA 0.160 4.709 4.550 -0.001 0.000 0.272 159 Y C 2.435 178.371 175.900 0.060 0.000 1.118 159 Y CA -0.122 58.028 58.100 0.082 0.000 1.248 159 Y CB 0.138 38.629 38.460 0.051 0.000 1.437 159 Y HN 0.127 nan 8.280 nan 0.000 0.481 160 c N 0.738 119.468 118.600 0.216 0.000 2.562 160 c HA 0.319 4.888 4.570 -0.001 0.000 0.266 160 c C 1.896 176.035 174.090 0.081 0.000 1.382 160 c CA 0.265 56.673 56.329 0.132 0.000 1.742 160 c CB -1.609 40.970 42.510 0.116 0.000 1.812 160 c HN 0.561 nan 8.230 nan 0.000 0.559 161 G N 0.450 109.292 108.800 0.070 0.000 2.481 161 G HA2 0.456 4.415 3.960 -0.001 0.000 0.251 161 G HA3 0.456 4.415 3.960 -0.001 0.000 0.251 161 G C 0.150 175.061 174.900 0.018 0.000 1.492 161 G CA 0.328 45.450 45.100 0.038 0.000 1.060 161 G HN 0.564 nan 8.290 nan 0.000 0.553 162 A N -2.040 120.780 122.820 0.000 0.000 2.477 162 A HA 0.524 4.843 4.320 -0.001 0.000 0.246 162 A C 1.428 178.983 177.584 -0.050 0.000 1.078 162 A CA 1.167 53.191 52.037 -0.022 0.000 0.770 162 A CB -0.253 18.732 19.000 -0.026 0.000 1.011 162 A HN 2.470 nan 8.150 nan 0.000 0.494 163 G N 0.141 108.904 108.800 -0.060 0.000 2.175 163 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.244 163 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.244 163 G C 0.699 175.561 174.900 -0.064 0.000 0.982 163 G CA 0.242 45.281 45.100 -0.100 0.000 0.641 163 G HN 1.846 nan 8.290 nan 0.000 0.527 164 c N 1.655 120.245 118.600 -0.017 0.000 2.592 164 c HA 0.436 5.006 4.570 -0.001 0.000 0.408 164 c C 2.022 176.122 174.090 0.017 0.000 1.436 164 c CA 1.062 57.407 56.329 0.025 0.000 1.595 164 c CB -0.110 42.430 42.510 0.049 0.000 2.487 164 c HN 0.629 nan 8.230 nan 0.000 0.610 165 Q N 3.270 123.088 119.800 0.030 0.000 2.302 165 Q HA 0.148 4.488 4.340 -0.001 0.000 0.202 165 Q C 0.719 176.735 176.000 0.027 0.000 0.936 165 Q CA 0.893 56.708 55.803 0.020 0.000 0.886 165 Q CB 0.133 28.881 28.738 0.018 0.000 0.986 165 Q HN 0.935 nan 8.270 nan 0.000 0.487 166 S N -2.051 113.676 115.700 0.044 0.000 2.627 166 S HA 0.656 5.125 4.470 -0.001 0.000 0.268 166 S C -0.143 174.489 174.600 0.054 0.000 1.130 166 S CA -0.557 57.667 58.200 0.039 0.000 0.819 166 S CB 1.344 64.563 63.200 0.032 0.000 1.100 166 S HN 0.494 nan 8.310 nan 0.000 0.465 167 G N 0.073 108.899 108.800 0.043 0.000 2.512 167 G HA2 0.343 4.302 3.960 -0.001 0.000 0.210 167 G HA3 0.343 4.302 3.960 -0.001 0.000 0.210 167 G C 0.313 175.244 174.900 0.051 0.000 1.295 167 G CA 0.005 45.137 45.100 0.052 0.000 0.934 167 G HN 2.067 nan 8.290 nan 0.000 0.554 168 G N -0.244 108.595 108.800 0.066 0.000 3.401 168 G HA2 0.427 4.386 3.960 -0.001 0.000 0.251 168 G HA3 0.427 4.386 3.960 -0.001 0.000 0.251 168 G C 0.673 175.610 174.900 0.062 0.000 0.960 168 G CA 0.737 45.872 45.100 0.059 0.000 1.900 168 G HN 1.084 nan 8.290 nan 0.000 0.645 169 c N 1.441 120.073 118.600 0.055 0.000 2.653 169 c HA 0.088 4.657 4.570 -0.001 0.000 0.421 169 c C 0.434 174.548 174.090 0.041 0.000 1.334 169 c CA -1.122 55.238 56.329 0.052 0.000 1.885 169 c CB 0.239 42.773 42.510 0.040 0.000 2.645 169 c HN 0.582 nan 8.230 nan 0.000 0.601 170 D N 2.295 122.720 120.400 0.042 0.000 2.472 170 D HA 0.436 5.076 4.640 -0.001 0.000 0.248 170 D C 0.585 176.899 176.300 0.022 0.000 1.174 170 D CA 1.505 55.524 54.000 0.032 0.000 0.883 170 D CB 0.305 41.124 40.800 0.031 0.000 1.149 170 D HN 1.057 nan 8.370 nan 0.000 0.488 171 G N 0.000 108.811 108.800 0.019 0.000 5.446 171 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 171 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 171 G CA 0.000 45.108 45.100 0.013 0.000 0.502 171 G HN 0.000 nan 8.290 nan 0.000 0.925