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 1k7v_1_B DATA FIRST_RESID 2 DATA SEQUENCE RcGEQGSGME cPNNLccSQY GYcGMGGDYc GKGcQNGAcW TSKRcGSQAG DATA SEQUENCE GKTcPNNHcc SQYGHcGFGA EYcGAGcQGG PcRADIKcGS QAGGKLcPNN DATA SEQUENCE LccSQWGYcG LGSEFcGEGc QNGAcSTDKP 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 0.000 176.265 176.300 -0.059 0.000 0.893 2 R CA 0.000 56.049 56.100 -0.085 0.000 0.921 2 R CB 0.000 30.216 30.300 -0.141 0.000 0.687 3 c N -1.363 117.194 118.600 -0.073 0.000 2.803 3 c HA 0.963 5.532 4.570 -0.003 0.000 0.389 3 c C 1.310 175.361 174.090 -0.065 0.000 1.433 3 c CA 0.319 56.620 56.329 -0.046 0.000 1.714 3 c CB 0.869 43.369 42.510 -0.017 0.000 2.106 3 c HN 1.217 nan 8.230 nan 0.000 0.480 4 G N 0.147 108.915 108.800 -0.054 0.000 2.581 4 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.291 4 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.291 4 G C 0.893 175.757 174.900 -0.059 0.000 1.277 4 G CA 0.931 45.995 45.100 -0.059 0.000 0.959 4 G HN 1.200 nan 8.290 nan 0.000 0.554 5 E N -0.234 119.928 120.200 -0.063 0.000 2.049 5 E HA -0.236 4.112 4.350 -0.003 0.000 0.198 5 E C 2.549 179.114 176.600 -0.058 0.000 1.007 5 E CA 2.270 58.638 56.400 -0.055 0.000 0.809 5 E CB -0.259 29.408 29.700 -0.055 0.000 0.749 5 E HN 0.546 nan 8.360 nan 0.000 0.450 6 Q N -1.049 118.703 119.800 -0.079 0.000 2.508 6 Q HA -0.013 4.325 4.340 -0.003 0.000 0.214 6 Q C 1.276 177.225 176.000 -0.084 0.000 0.979 6 Q CA 1.168 56.916 55.803 -0.091 0.000 0.911 6 Q CB 0.073 28.724 28.738 -0.146 0.000 0.969 6 Q HN 0.304 nan 8.270 nan 0.000 0.504 7 G N -1.680 107.078 108.800 -0.070 0.000 3.969 7 G HA2 0.254 4.213 3.960 -0.003 0.000 0.291 7 G HA3 0.254 4.213 3.960 -0.003 0.000 0.291 7 G C -0.415 174.465 174.900 -0.034 0.000 1.016 7 G CA -0.118 44.952 45.100 -0.051 0.000 0.819 7 G HN 0.037 nan 8.290 nan 0.000 0.493 8 S N -0.740 114.940 115.700 -0.033 0.000 3.858 8 S HA -0.103 4.365 4.470 -0.003 0.000 0.356 8 S C 1.761 176.348 174.600 -0.022 0.000 1.013 8 S CA 1.068 59.254 58.200 -0.023 0.000 1.083 8 S CB -1.599 61.592 63.200 -0.014 0.000 0.883 8 S HN 2.203 nan 8.310 nan 0.000 0.475 9 G N -0.541 108.241 108.800 -0.030 0.000 2.162 9 G HA2 -0.375 3.583 3.960 -0.003 0.000 0.260 9 G HA3 -0.375 3.583 3.960 -0.003 0.000 0.260 9 G C 0.078 174.959 174.900 -0.030 0.000 0.976 9 G CA 0.689 45.771 45.100 -0.030 0.000 0.655 9 G HN 0.786 nan 8.290 nan 0.000 0.533 10 M N 1.141 120.724 119.600 -0.028 0.000 2.252 10 M HA 0.515 4.994 4.480 -0.003 0.000 0.333 10 M C 0.560 176.843 176.300 -0.028 0.000 1.111 10 M CA 0.773 56.059 55.300 -0.023 0.000 1.140 10 M CB 0.319 32.908 32.600 -0.019 0.000 1.538 10 M HN 0.334 nan 8.290 nan 0.000 0.448 11 E N 1.910 122.096 120.200 -0.025 0.000 2.320 11 E HA 0.450 4.799 4.350 -0.003 0.000 0.264 11 E C -1.199 175.393 176.600 -0.014 0.000 0.923 11 E CA -1.115 55.267 56.400 -0.030 0.000 0.796 11 E CB 1.437 31.109 29.700 -0.046 0.000 1.262 11 E HN 0.625 nan 8.360 nan 0.000 0.428 12 c N 2.425 121.018 118.600 -0.010 0.000 2.443 12 c HA 0.441 5.010 4.570 -0.003 0.000 0.369 12 c C -1.772 172.322 174.090 0.008 0.000 1.241 12 c CA -1.090 55.241 56.329 0.003 0.000 2.413 12 c CB -0.460 42.053 42.510 0.005 0.000 2.451 12 c HN 0.610 nan 8.230 nan 0.000 0.595 13 P HA 0.237 nan 4.420 nan 0.000 0.279 13 P C -0.602 176.714 177.300 0.027 0.000 1.252 13 P CA -0.011 63.101 63.100 0.020 0.000 0.811 13 P CB 0.255 31.966 31.700 0.017 0.000 1.035 14 N N 0.896 119.620 118.700 0.041 0.000 2.721 14 N HA -0.204 4.534 4.740 -0.003 0.000 0.249 14 N C -0.203 175.346 175.510 0.066 0.000 1.072 14 N CA 0.920 54.001 53.050 0.052 0.000 0.710 14 N CB -1.778 36.728 38.487 0.033 0.000 0.993 14 N HN 0.493 nan 8.380 nan 0.000 0.547 15 N N -2.739 116.011 118.700 0.083 0.000 2.714 15 N HA -0.227 4.511 4.740 -0.003 0.000 0.250 15 N C -0.714 174.834 175.510 0.063 0.000 1.117 15 N CA 0.788 53.900 53.050 0.104 0.000 0.719 15 N CB -0.874 37.713 38.487 0.166 0.000 1.081 15 N HN 0.330 nan 8.380 nan 0.000 0.557 16 L N 0.913 122.152 121.223 0.027 0.000 2.453 16 L HA 0.061 4.400 4.340 -0.003 0.000 0.272 16 L C 0.838 177.706 176.870 -0.003 0.000 1.182 16 L CA 0.133 54.970 54.840 -0.006 0.000 0.858 16 L CB 0.568 42.608 42.059 -0.032 0.000 1.120 16 L HN 0.179 nan 8.230 nan 0.000 0.474 17 c N 2.809 121.400 118.600 -0.014 0.000 2.629 17 c HA 0.104 4.673 4.570 -0.003 0.000 0.410 17 c C 0.747 174.869 174.090 0.053 0.000 1.339 17 c CA -1.091 55.239 56.329 0.002 0.000 1.810 17 c CB -0.630 41.863 42.510 -0.029 0.000 2.549 17 c HN 0.841 nan 8.230 nan 0.000 0.589 18 c N 6.318 124.934 118.600 0.026 0.000 2.303 18 c HA 0.507 5.075 4.570 -0.003 0.000 0.341 18 c C 1.039 175.143 174.090 0.024 0.000 1.244 18 c CA -0.301 56.053 56.329 0.041 0.000 1.765 18 c CB -1.306 41.200 42.510 -0.006 0.000 2.379 18 c HN 1.057 nan 8.230 nan 0.000 0.530 19 S N 4.785 120.534 115.700 0.083 0.000 2.600 19 S HA 0.119 4.587 4.470 -0.003 0.000 0.265 19 S C 1.163 175.680 174.600 -0.139 0.000 1.325 19 S CA 0.014 58.199 58.200 -0.025 0.000 1.002 19 S CB 0.711 63.906 63.200 -0.009 0.000 0.921 19 S HN 0.896 nan 8.310 nan 0.000 0.554 20 Q N 0.050 119.664 119.800 -0.310 0.000 2.248 20 Q HA -0.197 4.141 4.340 -0.003 0.000 0.208 20 Q C 0.568 176.254 176.000 -0.523 0.000 0.984 20 Q CA 1.725 57.251 55.803 -0.462 0.000 0.875 20 Q CB -0.773 27.573 28.738 -0.654 0.000 0.910 20 Q HN 0.887 nan 8.270 nan 0.000 0.433 21 Y N 0.371 120.651 120.300 -0.033 0.000 2.461 21 Y HA 0.340 4.888 4.550 -0.002 0.000 0.277 21 Y C 1.440 177.189 175.900 -0.250 0.000 1.182 21 Y CA -0.055 58.020 58.100 -0.041 0.000 1.276 21 Y CB 0.379 38.918 38.460 0.132 0.000 1.087 21 Y HN 0.307 nan 8.280 nan 0.000 0.519 22 G N -0.745 107.964 108.800 -0.152 0.000 2.147 22 G HA2 -0.303 3.656 3.960 -0.003 0.000 0.244 22 G HA3 -0.303 3.656 3.960 -0.003 0.000 0.244 22 G C -0.513 174.184 174.900 -0.338 0.000 1.005 22 G CA -0.198 44.739 45.100 -0.271 0.000 0.713 22 G HN 0.343 nan 8.290 nan 0.000 0.515 23 Y N -1.103 119.260 120.300 0.104 0.000 2.485 23 Y HA 0.634 5.183 4.550 -0.002 0.000 0.345 23 Y C 0.911 176.930 175.900 0.199 0.000 0.998 23 Y CA -1.312 56.874 58.100 0.144 0.000 1.059 23 Y CB 1.392 39.961 38.460 0.181 0.000 1.234 23 Y HN 0.220 nan 8.280 nan 0.000 0.461 24 c N 2.035 120.813 118.600 0.297 0.000 2.388 24 c HA 0.896 5.464 4.570 -0.003 0.000 0.362 24 c C 0.816 174.875 174.090 -0.052 0.000 1.266 24 c CA -0.137 56.275 56.329 0.138 0.000 2.028 24 c CB -0.334 42.210 42.510 0.056 0.000 2.440 24 c HN 1.020 nan 8.230 nan 0.000 0.547 25 G N 3.244 111.844 108.800 -0.334 0.000 2.430 25 G HA2 0.572 4.530 3.960 -0.003 0.000 0.300 25 G HA3 0.572 4.530 3.960 -0.003 0.000 0.300 25 G C -1.818 172.673 174.900 -0.681 0.000 1.330 25 G CA -0.461 44.053 45.100 -0.977 0.000 0.813 25 G HN 0.454 nan 8.290 nan 0.000 0.487 26 M N -0.047 119.197 119.600 -0.592 0.000 2.591 26 M HA 0.762 5.240 4.480 -0.003 0.000 0.306 26 M C 0.398 176.647 176.300 -0.085 0.000 1.190 26 M CA 0.379 55.557 55.300 -0.204 0.000 0.889 26 M CB 1.395 33.948 32.600 -0.078 0.000 1.728 26 M HN 2.167 nan 8.290 nan 0.000 0.458 27 G N 0.582 109.392 108.800 0.017 0.000 2.353 27 G HA2 0.070 4.028 3.960 -0.003 0.000 0.615 27 G HA3 0.070 4.028 3.960 -0.003 0.000 0.615 27 G C 0.201 174.955 174.900 -0.244 0.000 1.280 27 G CA -0.287 44.866 45.100 0.088 0.000 1.000 27 G HN 0.927 nan 8.290 nan 0.000 0.516 28 G N -0.954 107.734 108.800 -0.186 0.000 2.421 28 G HA2 0.121 4.079 3.960 -0.003 0.000 0.217 28 G HA3 0.121 4.079 3.960 -0.003 0.000 0.217 28 G C 1.075 175.820 174.900 -0.258 0.000 1.143 28 G CA 1.794 46.629 45.100 -0.442 0.000 0.784 28 G HN 0.625 nan 8.290 nan 0.000 0.541 29 D N -0.742 119.600 120.400 -0.097 0.000 2.310 29 D HA -0.001 4.637 4.640 -0.003 0.000 0.212 29 D C 1.456 177.549 176.300 -0.345 0.000 0.965 29 D CA 0.736 54.620 54.000 -0.194 0.000 0.879 29 D CB 0.046 40.710 40.800 -0.227 0.000 0.921 29 D HN 0.506 nan 8.370 nan 0.000 0.510 30 Y N -1.342 118.847 120.300 -0.186 0.000 2.576 30 Y HA 0.128 4.676 4.550 -0.003 0.000 0.282 30 Y C 2.301 178.031 175.900 -0.282 0.000 1.139 30 Y CA 0.049 58.048 58.100 -0.169 0.000 1.265 30 Y CB -0.228 38.165 38.460 -0.112 0.000 1.376 30 Y HN -0.049 nan 8.280 nan 0.000 0.511 31 c N 0.432 118.830 118.600 -0.336 0.000 2.514 31 c HA 0.258 4.826 4.570 -0.003 0.000 0.271 31 c C 2.134 175.802 174.090 -0.702 0.000 1.399 31 c CA 0.330 56.274 56.329 -0.641 0.000 1.765 31 c CB -1.561 40.259 42.510 -1.151 0.000 1.893 31 c HN 0.615 nan 8.230 nan 0.000 0.531 32 G N 0.335 108.764 108.800 -0.617 0.000 2.711 32 G HA2 0.100 4.058 3.960 -0.003 0.000 0.186 32 G HA3 0.100 4.058 3.960 -0.003 0.000 0.186 32 G C -0.046 174.781 174.900 -0.121 0.000 1.635 32 G CA -0.379 44.555 45.100 -0.276 0.000 1.065 32 G HN 0.442 nan 8.290 nan 0.000 0.545 33 K N 0.287 120.647 120.400 -0.066 0.000 2.412 33 K HA 0.400 4.719 4.320 -0.003 0.000 0.284 33 K C 0.987 177.526 176.600 -0.103 0.000 1.046 33 K CA 0.965 57.221 56.287 -0.053 0.000 0.999 33 K CB 0.091 32.575 32.500 -0.027 0.000 0.941 33 K HN 0.911 nan 8.250 nan 0.000 0.474 34 G N 2.999 111.740 108.800 -0.098 0.000 2.259 34 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.217 34 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.217 34 G C 0.278 175.098 174.900 -0.134 0.000 1.001 34 G CA -0.221 44.794 45.100 -0.142 0.000 0.627 34 G HN 0.796 nan 8.290 nan 0.000 0.501 35 c N 2.218 120.748 118.600 -0.117 0.000 2.211 35 c HA 0.281 4.849 4.570 -0.003 0.000 0.393 35 c C 2.060 176.106 174.090 -0.072 0.000 1.531 35 c CA 1.625 57.899 56.329 -0.093 0.000 1.465 35 c CB -0.214 42.242 42.510 -0.089 0.000 2.534 35 c HN 0.653 nan 8.230 nan 0.000 0.592 36 Q N 3.651 123.409 119.800 -0.070 0.000 2.391 36 Q HA 0.175 4.514 4.340 -0.003 0.000 0.211 36 Q C 0.590 176.556 176.000 -0.057 0.000 0.908 36 Q CA 0.610 56.375 55.803 -0.063 0.000 0.920 36 Q CB 0.145 28.841 28.738 -0.071 0.000 1.056 36 Q HN 0.973 nan 8.270 nan 0.000 0.523 37 N N -1.787 116.880 118.700 -0.056 0.000 3.355 37 N HA 0.404 5.142 4.740 -0.003 0.000 0.238 37 N C -0.275 175.201 175.510 -0.057 0.000 1.466 37 N CA -0.162 52.845 53.050 -0.072 0.000 0.882 37 N CB 1.169 39.600 38.487 -0.093 0.000 1.406 37 N HN 0.088 nan 8.380 nan 0.000 0.500 38 G N -0.199 108.548 108.800 -0.087 0.000 2.451 38 G HA2 0.197 4.156 3.960 -0.003 0.000 0.208 38 G HA3 0.197 4.156 3.960 -0.003 0.000 0.208 38 G C -0.479 174.474 174.900 0.089 0.000 1.248 38 G CA 0.086 45.175 45.100 -0.020 0.000 0.989 38 G HN 1.342 nan 8.290 nan 0.000 0.559 39 A N -0.386 122.504 122.820 0.117 0.000 3.197 39 A HA 0.522 4.840 4.320 -0.003 0.000 0.263 39 A C 1.001 178.667 177.584 0.138 0.000 1.524 39 A CA 0.737 52.864 52.037 0.148 0.000 1.176 39 A CB -1.217 17.863 19.000 0.135 0.000 1.096 39 A HN 1.597 nan 8.150 nan 0.000 0.655 40 c N 0.129 118.784 118.600 0.092 0.000 2.611 40 c HA -0.044 4.525 4.570 -0.003 0.000 0.416 40 c C 1.453 175.680 174.090 0.227 0.000 1.366 40 c CA -0.317 56.052 56.329 0.066 0.000 1.761 40 c CB -0.984 41.548 42.510 0.037 0.000 2.619 40 c HN 0.829 nan 8.230 nan 0.000 0.606 41 W N 1.587 122.904 121.300 0.028 0.000 2.342 41 W HA -0.026 4.633 4.660 -0.003 0.000 0.297 41 W C 1.380 177.912 176.519 0.022 0.000 1.213 41 W CA 1.006 58.364 57.345 0.022 0.000 1.251 41 W CB -1.142 28.333 29.460 0.025 0.000 1.136 41 W HN 0.504 nan 8.180 nan 0.000 0.526 42 T N 1.368 116.075 114.554 0.254 0.000 2.929 42 T HA 0.284 4.632 4.350 -0.003 0.000 0.331 42 T C 0.124 174.909 174.700 0.141 0.000 1.120 42 T CA -0.347 61.851 62.100 0.164 0.000 0.973 42 T CB 0.696 69.643 68.868 0.133 0.000 1.036 42 T HN -0.264 nan 8.240 nan 0.000 0.502 43 S N 3.758 119.546 115.700 0.146 0.000 2.558 43 S HA 0.080 4.548 4.470 -0.003 0.000 0.288 43 S C 0.631 175.324 174.600 0.155 0.000 1.318 43 S CA -0.414 57.873 58.200 0.146 0.000 1.056 43 S CB 0.334 63.627 63.200 0.156 0.000 0.853 43 S HN 0.542 nan 8.310 nan 0.000 0.505 44 K N 2.122 122.589 120.400 0.111 0.000 2.414 44 K HA 0.148 4.467 4.320 -0.003 0.000 0.272 44 K C 0.475 177.125 176.600 0.083 0.000 0.993 44 K CA -0.029 56.301 56.287 0.073 0.000 0.964 44 K CB 0.403 32.923 32.500 0.033 0.000 0.925 44 K HN 0.390 nan 8.250 nan 0.000 0.487 45 R N 0.920 121.440 120.500 0.032 0.000 2.532 45 R HA 0.455 4.794 4.340 -0.003 0.000 0.272 45 R C -0.172 176.115 176.300 -0.021 0.000 1.032 45 R CA -0.395 55.689 56.100 -0.027 0.000 1.089 45 R CB 1.014 31.281 30.300 -0.055 0.000 1.098 45 R HN 0.987 nan 8.270 nan 0.000 0.526 46 c N -2.313 116.264 118.600 -0.040 0.000 3.293 46 c HA 0.827 5.395 4.570 -0.003 0.000 0.362 46 c C 0.679 174.754 174.090 -0.024 0.000 1.539 46 c CA -0.156 56.164 56.329 -0.015 0.000 1.201 46 c CB 0.588 43.108 42.510 0.017 0.000 1.770 46 c HN 1.034 nan 8.230 nan 0.000 0.440 47 G N 1.230 110.024 108.800 -0.011 0.000 2.569 47 G HA2 -0.079 3.880 3.960 -0.003 0.000 0.259 47 G HA3 -0.079 3.880 3.960 -0.003 0.000 0.259 47 G C 0.925 175.814 174.900 -0.018 0.000 1.263 47 G CA 1.185 46.278 45.100 -0.013 0.000 0.928 47 G HN 2.555 nan 8.290 nan 0.000 0.572 48 S N -0.908 114.781 115.700 -0.018 0.000 2.442 48 S HA -0.119 4.349 4.470 -0.003 0.000 0.236 48 S C 2.052 176.641 174.600 -0.018 0.000 1.007 48 S CA 2.228 60.418 58.200 -0.016 0.000 0.965 48 S CB -0.128 63.063 63.200 -0.015 0.000 0.773 48 S HN 0.716 nan 8.310 nan 0.000 0.504 49 Q N 1.838 121.622 119.800 -0.027 0.000 2.083 49 Q HA 0.336 4.675 4.340 -0.003 0.000 0.198 49 Q C 1.458 177.437 176.000 -0.035 0.000 0.969 49 Q CA 1.425 57.208 55.803 -0.034 0.000 0.838 49 Q CB -0.393 28.305 28.738 -0.067 0.000 0.900 49 Q HN 0.733 nan 8.270 nan 0.000 0.436 50 A N -0.517 122.281 122.820 -0.036 0.000 3.213 50 A HA 0.577 4.896 4.320 -0.003 0.000 0.308 50 A C 0.794 178.366 177.584 -0.020 0.000 1.177 50 A CA 0.097 52.117 52.037 -0.028 0.000 1.010 50 A CB -0.799 18.182 19.000 -0.032 0.000 1.092 50 A HN 0.331 nan 8.150 nan 0.000 0.583 51 G N -0.732 108.058 108.800 -0.017 0.000 2.187 51 G HA2 0.072 4.031 3.960 -0.003 0.000 0.261 51 G HA3 0.072 4.031 3.960 -0.003 0.000 0.261 51 G C 1.487 176.379 174.900 -0.013 0.000 1.000 51 G CA 1.033 46.125 45.100 -0.014 0.000 0.718 51 G HN 2.340 nan 8.290 nan 0.000 0.519 52 G N -1.056 107.736 108.800 -0.014 0.000 2.176 52 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.232 52 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.232 52 G C 0.353 175.246 174.900 -0.011 0.000 0.986 52 G CA 1.065 46.157 45.100 -0.012 0.000 0.643 52 G HN 1.479 nan 8.290 nan 0.000 0.522 53 K N 1.809 122.201 120.400 -0.013 0.000 2.484 53 K HA 0.324 4.643 4.320 -0.003 0.000 0.280 53 K C 0.943 177.538 176.600 -0.008 0.000 1.013 53 K CA 0.817 57.096 56.287 -0.012 0.000 1.029 53 K CB 0.086 32.578 32.500 -0.015 0.000 0.902 53 K HN 0.300 nan 8.250 nan 0.000 0.481 54 T N 1.806 116.355 114.554 -0.009 0.000 2.874 54 T HA 0.238 4.587 4.350 -0.003 0.000 0.281 54 T C 0.103 174.796 174.700 -0.013 0.000 0.994 54 T CA -1.000 61.097 62.100 -0.006 0.000 1.015 54 T CB 0.894 69.757 68.868 -0.008 0.000 1.028 54 T HN 0.557 nan 8.240 nan 0.000 0.523 55 c N 3.454 122.047 118.600 -0.011 0.000 2.350 55 c HA 0.526 5.095 4.570 -0.003 0.000 0.348 55 c C -1.752 172.276 174.090 -0.104 0.000 1.260 55 c CA -1.190 55.117 56.329 -0.037 0.000 1.966 55 c CB 0.160 42.672 42.510 0.002 0.000 2.380 55 c HN 0.709 nan 8.230 nan 0.000 0.535 56 P HA 0.228 nan 4.420 nan 0.000 0.274 56 P C -0.434 176.624 177.300 -0.404 0.000 1.237 56 P CA 0.140 63.114 63.100 -0.212 0.000 0.793 56 P CB 0.338 31.932 31.700 -0.176 0.000 0.977 57 N N 0.237 118.769 118.700 -0.280 0.000 2.776 57 N HA -0.186 4.552 4.740 -0.003 0.000 0.249 57 N C -0.371 175.056 175.510 -0.139 0.000 1.111 57 N CA 0.688 53.581 53.050 -0.262 0.000 0.711 57 N CB -2.317 35.902 38.487 -0.445 0.000 1.065 57 N HN 0.473 nan 8.380 nan 0.000 0.556 58 N N -1.035 117.623 118.700 -0.071 0.000 2.721 58 N HA -0.238 4.501 4.740 -0.003 0.000 0.249 58 N C -0.638 174.947 175.510 0.125 0.000 1.072 58 N CA 1.183 54.266 53.050 0.055 0.000 0.710 58 N CB -1.369 37.191 38.487 0.121 0.000 0.993 58 N HN 0.708 nan 8.380 nan 0.000 0.547 59 H N -0.980 117.977 119.070 -0.189 0.000 2.603 59 H HA 0.269 4.824 4.556 -0.003 0.000 0.370 59 H C 0.467 175.699 175.328 -0.161 0.000 1.225 59 H CA -0.344 55.420 56.048 -0.474 0.000 1.410 59 H CB 0.941 30.409 29.762 -0.492 0.000 1.495 59 H HN 0.151 nan 8.280 nan 0.000 0.602 60 c N 1.479 120.090 118.600 0.018 0.000 2.405 60 c HA 0.169 4.738 4.570 -0.003 0.000 0.365 60 c C 0.584 174.799 174.090 0.207 0.000 1.233 60 c CA -0.686 55.747 56.329 0.173 0.000 2.230 60 c CB 0.090 42.769 42.510 0.282 0.000 2.443 60 c HN 0.716 nan 8.230 nan 0.000 0.556 61 c N 4.745 123.451 118.600 0.176 0.000 2.223 61 c HA 0.551 5.120 4.570 -0.003 0.000 0.324 61 c C 0.951 175.127 174.090 0.144 0.000 1.196 61 c CA -0.343 56.087 56.329 0.169 0.000 1.628 61 c CB -1.448 41.114 42.510 0.087 0.000 2.229 61 c HN 1.081 nan 8.230 nan 0.000 0.486 62 S N 4.644 120.444 115.700 0.166 0.000 2.606 62 S HA 0.065 4.534 4.470 -0.003 0.000 0.257 62 S C 1.233 175.793 174.600 -0.067 0.000 1.327 62 S CA 0.044 58.236 58.200 -0.014 0.000 0.984 62 S CB 0.501 63.564 63.200 -0.227 0.000 0.941 62 S HN 0.901 nan 8.310 nan 0.000 0.576 63 Q N -0.389 119.280 119.800 -0.217 0.000 2.364 63 Q HA -0.163 4.175 4.340 -0.003 0.000 0.209 63 Q C 0.532 176.322 176.000 -0.349 0.000 0.977 63 Q CA 1.539 57.149 55.803 -0.321 0.000 0.885 63 Q CB -0.675 27.779 28.738 -0.474 0.000 0.941 63 Q HN 0.882 nan 8.270 nan 0.000 0.464 64 Y N 0.245 120.556 120.300 0.018 0.000 2.457 64 Y HA 0.362 4.910 4.550 -0.003 0.000 0.263 64 Y C 1.285 177.157 175.900 -0.046 0.000 1.164 64 Y CA 0.045 58.180 58.100 0.059 0.000 1.274 64 Y CB 0.756 39.328 38.460 0.188 0.000 1.097 64 Y HN 0.257 nan 8.280 nan 0.000 0.523 65 G N 0.684 109.505 108.800 0.034 0.000 2.248 65 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.252 65 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.252 65 G C -0.653 174.080 174.900 -0.278 0.000 1.085 65 G CA -0.232 44.804 45.100 -0.107 0.000 0.845 65 G HN 0.538 nan 8.290 nan 0.000 0.494 66 H N -1.560 117.615 119.070 0.175 0.000 2.690 66 H HA 0.635 5.190 4.556 -0.002 0.000 0.368 66 H C 0.184 175.731 175.328 0.365 0.000 1.150 66 H CA -0.536 55.660 56.048 0.246 0.000 1.174 66 H CB 1.471 31.408 29.762 0.292 0.000 1.684 66 H HN 0.332 nan 8.280 nan 0.000 0.538 67 c N 2.421 121.232 118.600 0.352 0.000 2.401 67 c HA 0.851 5.419 4.570 -0.003 0.000 0.365 67 c C 1.157 175.174 174.090 -0.121 0.000 1.250 67 c CA 0.333 56.777 56.329 0.191 0.000 2.131 67 c CB -0.009 42.573 42.510 0.121 0.000 2.445 67 c HN 1.040 nan 8.230 nan 0.000 0.550 68 G N 1.237 109.754 108.800 -0.473 0.000 2.348 68 G HA2 0.573 4.531 3.960 -0.003 0.000 0.296 68 G HA3 0.573 4.531 3.960 -0.003 0.000 0.296 68 G C -2.026 172.368 174.900 -0.844 0.000 1.258 68 G CA -0.242 44.183 45.100 -1.125 0.000 0.868 68 G HN 0.351 nan 8.290 nan 0.000 0.488 69 F N 0.141 119.738 119.950 -0.589 0.000 2.601 69 F HA 0.837 5.362 4.527 -0.002 0.000 0.309 69 F C 0.646 176.420 175.800 -0.043 0.000 1.089 69 F CA -0.064 57.808 58.000 -0.213 0.000 0.940 69 F CB 1.963 40.831 39.000 -0.220 0.000 1.273 69 F HN 1.751 nan 8.300 nan 0.000 0.450 70 G N 0.693 109.652 108.800 0.265 0.000 2.423 70 G HA2 0.440 4.399 3.960 -0.003 0.000 0.684 70 G HA3 0.440 4.399 3.960 -0.003 0.000 0.684 70 G C 0.334 175.353 174.900 0.198 0.000 1.309 70 G CA -0.089 45.124 45.100 0.187 0.000 0.950 70 G HN 1.155 nan 8.290 nan 0.000 0.587 71 A N -0.285 122.611 122.820 0.128 0.000 1.903 71 A HA -0.067 4.252 4.320 -0.003 0.000 0.219 71 A C 2.088 179.731 177.584 0.100 0.000 1.191 71 A CA 2.758 54.851 52.037 0.094 0.000 0.638 71 A CB -0.676 18.360 19.000 0.061 0.000 0.823 71 A HN 1.012 nan 8.150 nan 0.000 0.451 72 E N -1.423 118.845 120.200 0.112 0.000 2.118 72 E HA -0.177 4.172 4.350 -0.003 0.000 0.195 72 E C 1.686 178.229 176.600 -0.095 0.000 0.992 72 E CA 1.730 58.136 56.400 0.009 0.000 0.804 72 E CB -0.350 29.337 29.700 -0.022 0.000 0.741 72 E HN 0.838 nan 8.360 nan 0.000 0.458 73 Y N -1.235 119.120 120.300 0.093 0.000 2.205 73 Y HA -0.062 4.486 4.550 -0.003 0.000 0.292 73 Y C 2.225 178.182 175.900 0.096 0.000 1.119 73 Y CA 0.871 59.032 58.100 0.102 0.000 1.117 73 Y CB -0.147 38.379 38.460 0.110 0.000 1.037 73 Y HN 0.063 nan 8.280 nan 0.000 0.510 74 c N -0.122 118.643 118.600 0.274 0.000 2.618 74 c HA 0.300 4.868 4.570 -0.003 0.000 0.264 74 c C 1.989 176.141 174.090 0.104 0.000 1.334 74 c CA -0.021 56.419 56.329 0.184 0.000 1.731 74 c CB -1.589 41.036 42.510 0.191 0.000 1.852 74 c HN 0.581 nan 8.230 nan 0.000 0.566 75 G N 0.736 109.587 108.800 0.084 0.000 2.608 75 G HA2 0.430 4.388 3.960 -0.003 0.000 0.212 75 G HA3 0.430 4.388 3.960 -0.003 0.000 0.212 75 G C 0.321 175.232 174.900 0.019 0.000 1.572 75 G CA 0.392 45.518 45.100 0.044 0.000 1.064 75 G HN 0.589 nan 8.290 nan 0.000 0.556 76 A N -1.814 121.006 122.820 0.001 0.000 2.511 76 A HA 0.502 4.820 4.320 -0.003 0.000 0.242 76 A C 1.529 179.082 177.584 -0.052 0.000 1.069 76 A CA 1.329 53.355 52.037 -0.018 0.000 0.763 76 A CB -0.394 18.594 19.000 -0.020 0.000 1.001 76 A HN 2.438 nan 8.150 nan 0.000 0.498 77 G N 0.360 109.127 108.800 -0.056 0.000 2.358 77 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.224 77 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.224 77 G C 1.045 175.906 174.900 -0.066 0.000 1.073 77 G CA 0.358 45.400 45.100 -0.097 0.000 0.635 77 G HN 2.053 nan 8.290 nan 0.000 0.509 78 c N 2.403 120.986 118.600 -0.029 0.000 1.576 78 c HA 0.169 4.737 4.570 -0.003 0.000 0.442 78 c C 2.075 176.172 174.090 0.013 0.000 1.502 78 c CA 1.764 58.101 56.329 0.014 0.000 1.594 78 c CB -0.450 42.092 42.510 0.053 0.000 2.922 78 c HN 0.666 nan 8.230 nan 0.000 0.574 79 Q N 3.393 123.203 119.800 0.018 0.000 2.373 79 Q HA 0.256 4.594 4.340 -0.003 0.000 0.210 79 Q C 0.934 176.952 176.000 0.029 0.000 0.913 79 Q CA 0.806 56.617 55.803 0.013 0.000 0.911 79 Q CB 0.492 29.231 28.738 0.002 0.000 1.040 79 Q HN 0.948 nan 8.270 nan 0.000 0.521 80 G N -1.086 107.744 108.800 0.050 0.000 2.687 80 G HA2 0.529 4.487 3.960 -0.003 0.000 0.291 80 G HA3 0.529 4.487 3.960 -0.003 0.000 0.291 80 G C -0.443 174.502 174.900 0.075 0.000 1.420 80 G CA -0.146 44.985 45.100 0.051 0.000 0.796 80 G HN 0.237 nan 8.290 nan 0.000 0.485 81 G N -0.412 108.429 108.800 0.068 0.000 2.593 81 G HA2 -0.020 3.938 3.960 -0.003 0.000 0.237 81 G HA3 -0.020 3.938 3.960 -0.003 0.000 0.237 81 G C -2.226 172.734 174.900 0.101 0.000 1.312 81 G CA 0.105 45.261 45.100 0.094 0.000 0.896 81 G HN 1.020 nan 8.290 nan 0.000 0.574 82 P HA 0.393 nan 4.420 nan 0.000 0.225 82 P C 0.648 178.014 177.300 0.110 0.000 1.768 82 P CA -0.488 62.680 63.100 0.114 0.000 0.943 82 P CB -0.664 31.124 31.700 0.147 0.000 1.936 83 c N 0.469 119.127 118.600 0.096 0.000 2.837 83 c HA 0.039 4.607 4.570 -0.003 0.000 0.381 83 c C 2.387 176.514 174.090 0.061 0.000 1.298 83 c CA -0.165 56.217 56.329 0.087 0.000 2.083 83 c CB -0.421 42.132 42.510 0.072 0.000 2.664 83 c HN 0.367 nan 8.230 nan 0.000 0.736 84 R N 0.692 121.224 120.500 0.053 0.000 2.093 84 R HA 0.125 4.463 4.340 -0.003 0.000 0.224 84 R C 0.982 177.297 176.300 0.025 0.000 1.101 84 R CA 1.138 57.258 56.100 0.032 0.000 0.979 84 R CB -0.445 29.872 30.300 0.028 0.000 0.877 84 R HN 0.858 nan 8.270 nan 0.000 0.441 85 A N 0.762 123.603 122.820 0.034 0.000 2.322 85 A HA 0.163 4.481 4.320 -0.003 0.000 0.269 85 A C -0.657 176.960 177.584 0.054 0.000 1.094 85 A CA -0.496 51.562 52.037 0.036 0.000 0.807 85 A CB 0.259 19.286 19.000 0.044 0.000 1.047 85 A HN 0.172 nan 8.150 nan 0.000 0.487 86 D N 1.103 121.534 120.400 0.053 0.000 2.389 86 D HA 0.205 4.843 4.640 -0.003 0.000 0.247 86 D C -0.209 176.262 176.300 0.284 0.000 1.128 86 D CA 0.388 54.453 54.000 0.109 0.000 0.884 86 D CB 0.809 41.508 40.800 -0.169 0.000 1.194 86 D HN 0.197 nan 8.370 nan 0.000 0.441 87 I N 2.462 123.213 120.570 0.301 0.000 2.304 87 I HA 0.130 4.298 4.170 -0.003 0.000 0.291 87 I C 0.767 177.016 176.117 0.220 0.000 1.018 87 I CA -0.375 61.051 61.300 0.210 0.000 1.260 87 I CB 0.679 38.747 38.000 0.114 0.000 1.390 87 I HN 0.142 nan 8.210 nan 0.000 0.475 88 K N 5.912 126.346 120.400 0.056 0.000 2.126 88 K HA 0.616 4.934 4.320 -0.003 0.000 0.257 88 K C -0.394 176.132 176.600 -0.123 0.000 1.007 88 K CA -0.173 55.983 56.287 -0.217 0.000 0.928 88 K CB 1.242 33.609 32.500 -0.222 0.000 1.013 88 K HN 0.933 nan 8.250 nan 0.000 0.473 89 c N -0.784 117.719 118.600 -0.161 0.000 3.233 89 c HA 0.819 5.387 4.570 -0.003 0.000 0.358 89 c C 0.554 174.592 174.090 -0.086 0.000 1.461 89 c CA -0.290 55.988 56.329 -0.085 0.000 1.180 89 c CB -0.146 42.340 42.510 -0.040 0.000 1.604 89 c HN 1.123 nan 8.230 nan 0.000 0.437 90 G N 1.002 109.765 108.800 -0.061 0.000 2.645 90 G HA2 0.038 3.996 3.960 -0.003 0.000 0.246 90 G HA3 0.038 3.996 3.960 -0.003 0.000 0.246 90 G C 0.874 175.740 174.900 -0.057 0.000 1.322 90 G CA 0.938 46.002 45.100 -0.059 0.000 0.898 90 G HN 2.650 nan 8.290 nan 0.000 0.573 91 S N -1.081 114.588 115.700 -0.052 0.000 2.440 91 S HA -0.205 4.264 4.470 -0.003 0.000 0.240 91 S C 2.020 176.598 174.600 -0.037 0.000 1.014 91 S CA 2.406 60.581 58.200 -0.042 0.000 0.980 91 S CB -0.208 62.970 63.200 -0.038 0.000 0.775 91 S HN 0.773 nan 8.310 nan 0.000 0.499 92 Q N 1.470 121.242 119.800 -0.046 0.000 2.137 92 Q HA 0.360 4.698 4.340 -0.003 0.000 0.198 92 Q C 1.730 177.697 176.000 -0.054 0.000 0.960 92 Q CA 1.309 57.085 55.803 -0.045 0.000 0.847 92 Q CB -0.307 28.395 28.738 -0.059 0.000 0.915 92 Q HN 0.734 nan 8.270 nan 0.000 0.448 93 A N -0.348 122.433 122.820 -0.066 0.000 2.842 93 A HA 0.561 4.880 4.320 -0.003 0.000 0.298 93 A C 0.730 178.289 177.584 -0.043 0.000 1.293 93 A CA 0.178 52.181 52.037 -0.058 0.000 0.959 93 A CB -0.631 18.325 19.000 -0.073 0.000 1.119 93 A HN 0.306 nan 8.150 nan 0.000 0.564 94 G N -1.034 107.744 108.800 -0.037 0.000 2.212 94 G HA2 0.160 4.119 3.960 -0.003 0.000 0.255 94 G HA3 0.160 4.119 3.960 -0.003 0.000 0.255 94 G C 1.333 176.211 174.900 -0.036 0.000 1.062 94 G CA 0.513 45.594 45.100 -0.032 0.000 0.815 94 G HN 2.133 nan 8.290 nan 0.000 0.497 95 G N -0.687 108.088 108.800 -0.041 0.000 2.233 95 G HA2 -0.320 3.639 3.960 -0.003 0.000 0.270 95 G HA3 -0.320 3.639 3.960 -0.003 0.000 0.270 95 G C 0.548 175.419 174.900 -0.048 0.000 1.011 95 G CA 1.370 46.443 45.100 -0.045 0.000 0.762 95 G HN 1.406 nan 8.290 nan 0.000 0.511 96 K N 0.420 120.793 120.400 -0.046 0.000 2.412 96 K HA 0.365 4.683 4.320 -0.003 0.000 0.281 96 K C 0.972 177.544 176.600 -0.047 0.000 1.027 96 K CA -0.395 55.865 56.287 -0.044 0.000 0.989 96 K CB 0.227 32.704 32.500 -0.039 0.000 0.935 96 K HN 0.588 nan 8.250 nan 0.000 0.475 97 L N 2.116 123.309 121.223 -0.050 0.000 2.379 97 L HA 0.457 4.795 4.340 -0.003 0.000 0.269 97 L C -0.315 176.533 176.870 -0.037 0.000 1.084 97 L CA -0.789 54.019 54.840 -0.053 0.000 0.802 97 L CB 0.854 42.864 42.059 -0.082 0.000 1.175 97 L HN 0.442 nan 8.230 nan 0.000 0.448 98 c N 1.694 120.279 118.600 -0.026 0.000 2.604 98 c HA 0.485 5.053 4.570 -0.003 0.000 0.396 98 c C -1.836 172.247 174.090 -0.012 0.000 1.282 98 c CA -0.228 56.094 56.329 -0.011 0.000 2.292 98 c CB -0.105 42.405 42.510 -0.000 0.000 2.633 98 c HN 0.699 nan 8.230 nan 0.000 0.620 99 P HA 0.305 nan 4.420 nan 0.000 0.281 99 P C -0.272 177.031 177.300 0.005 0.000 1.249 99 P CA -0.005 63.094 63.100 -0.002 0.000 0.810 99 P CB 0.305 32.008 31.700 0.004 0.000 1.008 100 N N 1.785 120.490 118.700 0.008 0.000 2.735 100 N HA -0.203 4.535 4.740 -0.003 0.000 0.248 100 N C -0.392 175.135 175.510 0.027 0.000 1.083 100 N CA 0.826 53.885 53.050 0.015 0.000 0.703 100 N CB -1.982 36.512 38.487 0.011 0.000 1.005 100 N HN 0.501 nan 8.380 nan 0.000 0.550 101 N N -2.657 116.068 118.700 0.042 0.000 2.800 101 N HA -0.204 4.534 4.740 -0.003 0.000 0.250 101 N C -0.392 175.152 175.510 0.057 0.000 1.078 101 N CA 0.785 53.884 53.050 0.082 0.000 0.804 101 N CB -0.844 37.706 38.487 0.104 0.000 1.135 101 N HN 0.391 nan 8.380 nan 0.000 0.565 102 L N 0.621 121.857 121.223 0.022 0.000 2.473 102 L HA 0.074 4.412 4.340 -0.003 0.000 0.268 102 L C 1.104 177.986 176.870 0.020 0.000 1.215 102 L CA 0.269 55.108 54.840 -0.001 0.000 0.823 102 L CB 0.416 42.453 42.059 -0.037 0.000 1.099 102 L HN 0.191 nan 8.230 nan 0.000 0.483 103 c N 1.646 120.260 118.600 0.024 0.000 2.452 103 c HA 0.211 4.779 4.570 -0.003 0.000 0.379 103 c C 0.669 174.829 174.090 0.117 0.000 1.275 103 c CA -1.029 55.349 56.329 0.082 0.000 2.056 103 c CB 0.543 43.135 42.510 0.136 0.000 2.506 103 c HN 0.815 nan 8.230 nan 0.000 0.560 104 c N 5.464 124.122 118.600 0.096 0.000 2.246 104 c HA 0.508 5.077 4.570 -0.003 0.000 0.329 104 c C 1.096 175.251 174.090 0.109 0.000 1.221 104 c CA -0.256 56.134 56.329 0.102 0.000 1.697 104 c CB -1.468 41.057 42.510 0.025 0.000 2.312 104 c HN 1.088 nan 8.230 nan 0.000 0.509 105 S N 4.178 120.008 115.700 0.218 0.000 2.580 105 S HA -0.020 4.448 4.470 -0.003 0.000 0.261 105 S C 1.085 175.588 174.600 -0.162 0.000 1.366 105 S CA 0.236 58.468 58.200 0.054 0.000 0.996 105 S CB 0.445 63.697 63.200 0.087 0.000 0.902 105 S HN 0.923 nan 8.310 nan 0.000 0.566 106 Q N 0.081 119.595 119.800 -0.477 0.000 2.291 106 Q HA -0.054 4.285 4.340 -0.003 0.000 0.206 106 Q C 0.872 176.407 176.000 -0.775 0.000 0.976 106 Q CA 1.538 56.876 55.803 -0.774 0.000 0.875 106 Q CB -0.119 27.876 28.738 -1.238 0.000 0.927 106 Q HN 0.924 nan 8.270 nan 0.000 0.450 107 W N -1.281 120.034 121.300 0.025 0.000 3.211 107 W HA 0.360 5.019 4.660 -0.003 0.000 0.292 107 W C 0.987 177.513 176.519 0.012 0.000 1.268 107 W CA -0.003 57.372 57.345 0.051 0.000 1.702 107 W CB 0.678 30.198 29.460 0.101 0.000 1.092 107 W HN 0.167 nan 8.180 nan 0.000 0.643 108 G N 0.097 108.946 108.800 0.082 0.000 2.167 108 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.194 108 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.194 108 G C -0.914 173.741 174.900 -0.407 0.000 1.027 108 G CA -0.636 44.373 45.100 -0.151 0.000 0.717 108 G HN 0.207 nan 8.290 nan 0.000 0.501 109 Y N -1.153 119.281 120.300 0.224 0.000 2.524 109 Y HA 0.610 5.159 4.550 -0.002 0.000 0.347 109 Y C 0.827 176.914 175.900 0.312 0.000 1.005 109 Y CA -1.072 57.182 58.100 0.257 0.000 1.025 109 Y CB 1.445 40.096 38.460 0.318 0.000 1.275 109 Y HN 0.314 nan 8.280 nan 0.000 0.460 110 c N 1.565 120.337 118.600 0.287 0.000 2.459 110 c HA 0.951 5.520 4.570 -0.003 0.000 0.374 110 c C 0.844 174.681 174.090 -0.423 0.000 1.241 110 c CA -0.051 56.302 56.329 0.040 0.000 2.352 110 c CB 0.226 42.739 42.510 0.005 0.000 2.490 110 c HN 1.024 nan 8.230 nan 0.000 0.583 111 G N 0.956 109.343 108.800 -0.688 0.000 2.340 111 G HA2 0.550 4.508 3.960 -0.003 0.000 0.299 111 G HA3 0.550 4.508 3.960 -0.003 0.000 0.299 111 G C -2.195 172.360 174.900 -0.575 0.000 1.291 111 G CA -0.578 43.775 45.100 -1.245 0.000 0.841 111 G HN 0.639 nan 8.290 nan 0.000 0.500 112 L N -0.074 120.934 121.223 -0.358 0.000 2.422 112 L HA 0.810 5.148 4.340 -0.003 0.000 0.264 112 L C 0.394 177.328 176.870 0.106 0.000 0.984 112 L CA 0.143 54.961 54.840 -0.038 0.000 0.819 112 L CB 2.356 44.397 42.059 -0.030 0.000 1.330 112 L HN 1.852 nan 8.230 nan 0.000 0.410 113 G N 0.275 109.177 108.800 0.169 0.000 2.357 113 G HA2 -0.046 3.912 3.960 -0.003 0.000 0.643 113 G HA3 -0.046 3.912 3.960 -0.003 0.000 0.643 113 G C 0.373 175.391 174.900 0.197 0.000 1.358 113 G CA -0.150 45.059 45.100 0.181 0.000 0.986 113 G HN 0.758 nan 8.290 nan 0.000 0.620 114 S N -0.563 115.214 115.700 0.128 0.000 2.407 114 S HA -0.187 4.282 4.470 -0.003 0.000 0.235 114 S C 1.702 176.346 174.600 0.075 0.000 1.036 114 S CA 2.404 60.658 58.200 0.089 0.000 1.013 114 S CB -0.256 62.980 63.200 0.059 0.000 0.820 114 S HN 0.714 nan 8.310 nan 0.000 0.476 115 E N 0.632 120.875 120.200 0.073 0.000 2.150 115 E HA 0.044 4.393 4.350 -0.003 0.000 0.193 115 E C 1.292 177.749 176.600 -0.240 0.000 0.985 115 E CA 1.361 57.693 56.400 -0.112 0.000 0.814 115 E CB -0.259 29.283 29.700 -0.264 0.000 0.752 115 E HN 0.785 nan 8.360 nan 0.000 0.466 116 F N -2.085 117.899 119.950 0.057 0.000 2.653 116 F HA 0.133 4.658 4.527 -0.003 0.000 0.288 116 F C 1.667 177.475 175.800 0.014 0.000 1.121 116 F CA -0.102 57.925 58.000 0.044 0.000 1.384 116 F CB 0.069 39.108 39.000 0.064 0.000 1.115 116 F HN 0.014 nan 8.300 nan 0.000 0.599 117 c N 0.146 118.872 118.600 0.211 0.000 2.673 117 c HA 0.443 5.011 4.570 -0.003 0.000 0.264 117 c C 1.966 176.092 174.090 0.061 0.000 1.304 117 c CA 0.016 56.415 56.329 0.117 0.000 1.727 117 c CB -1.526 41.048 42.510 0.107 0.000 1.932 117 c HN 0.448 nan 8.230 nan 0.000 0.563 118 G N -0.127 108.699 108.800 0.043 0.000 2.714 118 G HA2 0.279 4.237 3.960 -0.003 0.000 0.197 118 G HA3 0.279 4.237 3.960 -0.003 0.000 0.197 118 G C -0.337 174.553 174.900 -0.017 0.000 1.449 118 G CA -0.152 44.957 45.100 0.015 0.000 1.065 118 G HN 0.218 nan 8.290 nan 0.000 0.575 119 E N 0.376 120.561 120.200 -0.026 0.000 2.765 119 E HA 0.160 4.508 4.350 -0.003 0.000 0.256 119 E C 1.240 177.775 176.600 -0.108 0.000 0.935 119 E CA 1.447 57.816 56.400 -0.051 0.000 0.954 119 E CB 0.357 30.035 29.700 -0.037 0.000 0.908 119 E HN 1.074 nan 8.360 nan 0.000 0.500 120 G N 3.000 111.726 108.800 -0.123 0.000 2.195 120 G HA2 -0.321 3.638 3.960 -0.003 0.000 0.246 120 G HA3 -0.321 3.638 3.960 -0.003 0.000 0.246 120 G C 0.661 175.461 174.900 -0.166 0.000 0.984 120 G CA -0.001 44.980 45.100 -0.198 0.000 0.633 120 G HN 0.730 nan 8.290 nan 0.000 0.525 121 c N 1.618 120.160 118.600 -0.095 0.000 2.523 121 c HA 0.384 4.953 4.570 -0.003 0.000 0.406 121 c C 2.069 176.132 174.090 -0.046 0.000 1.449 121 c CA 1.245 57.547 56.329 -0.045 0.000 1.588 121 c CB -0.004 42.508 42.510 0.004 0.000 2.514 121 c HN 0.638 nan 8.230 nan 0.000 0.606 122 Q N 2.693 122.468 119.800 -0.041 0.000 2.259 122 Q HA 0.116 4.455 4.340 -0.003 0.000 0.201 122 Q C 0.236 176.215 176.000 -0.035 0.000 0.938 122 Q CA 0.934 56.709 55.803 -0.046 0.000 0.872 122 Q CB 0.167 28.871 28.738 -0.057 0.000 0.971 122 Q HN 0.975 nan 8.270 nan 0.000 0.494 123 N N -1.927 116.763 118.700 -0.017 0.000 3.046 123 N HA 0.511 5.250 4.740 -0.003 0.000 0.243 123 N C -0.261 175.258 175.510 0.014 0.000 1.452 123 N CA -0.014 53.018 53.050 -0.029 0.000 0.882 123 N CB 0.897 39.344 38.487 -0.068 0.000 1.425 123 N HN 0.108 nan 8.380 nan 0.000 0.517 124 G N -0.644 108.172 108.800 0.026 0.000 2.545 124 G HA2 0.353 4.312 3.960 -0.003 0.000 0.216 124 G HA3 0.353 4.312 3.960 -0.003 0.000 0.216 124 G C -0.428 174.603 174.900 0.219 0.000 1.314 124 G CA 0.087 45.255 45.100 0.113 0.000 0.906 124 G HN 1.612 nan 8.290 nan 0.000 0.563 125 A N -0.390 122.518 122.820 0.146 0.000 3.077 125 A HA 0.503 4.821 4.320 -0.003 0.000 0.255 125 A C 0.980 178.599 177.584 0.057 0.000 1.728 125 A CA 0.770 52.854 52.037 0.079 0.000 1.383 125 A CB -1.284 17.735 19.000 0.033 0.000 1.097 125 A HN 1.575 nan 8.150 nan 0.000 0.634 126 c N 0.952 119.593 118.600 0.067 0.000 2.653 126 c HA 0.235 4.803 4.570 -0.003 0.000 0.421 126 c C 2.093 176.201 174.090 0.029 0.000 1.334 126 c CA 0.301 56.660 56.329 0.049 0.000 1.885 126 c CB 0.215 42.750 42.510 0.042 0.000 2.645 126 c HN 0.862 nan 8.230 nan 0.000 0.601 127 S N 0.629 116.348 115.700 0.032 0.000 2.527 127 S HA -0.035 4.434 4.470 -0.003 0.000 0.222 127 S C 0.665 175.280 174.600 0.025 0.000 0.985 127 S CA 0.326 58.542 58.200 0.027 0.000 0.921 127 S CB -0.707 62.513 63.200 0.034 0.000 0.772 127 S HN 0.938 nan 8.310 nan 0.000 0.529 128 T N 0.701 115.269 114.554 0.022 0.000 2.832 128 T HA 0.416 4.764 4.350 -0.003 0.000 0.296 128 T C -0.859 173.852 174.700 0.019 0.000 0.968 128 T CA -0.622 61.489 62.100 0.019 0.000 1.107 128 T CB 1.232 70.106 68.868 0.010 0.000 0.916 128 T HN 0.038 nan 8.240 nan 0.000 0.517 129 D N 2.411 122.827 120.400 0.026 0.000 2.505 129 D HA 0.231 4.869 4.640 -0.003 0.000 0.242 129 D C -0.316 175.997 176.300 0.022 0.000 1.136 129 D CA -0.587 53.429 54.000 0.027 0.000 0.954 129 D CB 0.258 41.091 40.800 0.055 0.000 1.002 129 D HN 0.450 nan 8.370 nan 0.000 0.512 130 K N 4.004 124.410 120.400 0.010 0.000 2.412 130 K HA 0.168 4.486 4.320 -0.003 0.000 0.284 130 K C -1.951 174.648 176.600 -0.002 0.000 1.046 130 K CA -1.132 55.157 56.287 0.004 0.000 0.999 130 K CB 0.527 33.025 32.500 -0.004 0.000 0.941 130 K HN 0.385 nan 8.250 nan 0.000 0.474 131 P HA -0.059 nan 4.420 nan 0.000 0.267 131 P C -0.268 177.018 177.300 -0.023 0.000 1.200 131 P CA -0.395 62.701 63.100 -0.007 0.000 0.772 131 P CB 0.484 32.189 31.700 0.010 0.000 0.855 132 c N -0.533 118.041 118.600 -0.044 0.000 2.871 132 c HA 0.966 5.535 4.570 -0.003 0.000 0.351 132 c C 0.869 174.932 174.090 -0.044 0.000 1.338 132 c CA 0.387 56.690 56.329 -0.045 0.000 1.686 132 c CB 0.733 43.209 42.510 -0.057 0.000 2.135 132 c HN 0.965 nan 8.230 nan 0.000 0.476 133 G N 1.340 110.117 108.800 -0.038 0.000 2.645 133 G HA2 -0.208 3.751 3.960 -0.003 0.000 0.239 133 G HA3 -0.208 3.751 3.960 -0.003 0.000 0.239 133 G C 0.501 175.391 174.900 -0.017 0.000 1.331 133 G CA 0.965 46.047 45.100 -0.031 0.000 0.890 133 G HN 1.614 nan 8.290 nan 0.000 0.572 134 K N -0.865 119.528 120.400 -0.011 0.000 2.059 134 K HA -0.151 4.167 4.320 -0.003 0.000 0.212 134 K C 1.205 177.805 176.600 0.001 0.000 1.050 134 K CA 2.456 58.741 56.287 -0.003 0.000 0.927 134 K CB -0.256 32.246 32.500 0.003 0.000 0.714 134 K HN 0.327 nan 8.250 nan 0.000 0.447 135 D N 0.238 120.640 120.400 0.004 0.000 2.400 135 D HA 0.136 4.775 4.640 -0.003 0.000 0.243 135 D C 0.205 176.508 176.300 0.005 0.000 1.184 135 D CA 0.605 54.611 54.000 0.009 0.000 0.853 135 D CB 0.877 41.690 40.800 0.021 0.000 0.944 135 D HN 0.491 nan 8.370 nan 0.000 0.501 136 A N -1.001 121.818 122.820 -0.002 0.000 2.674 136 A HA 0.542 4.860 4.320 -0.003 0.000 0.274 136 A C 1.401 178.981 177.584 -0.007 0.000 1.065 136 A CA 0.198 52.232 52.037 -0.005 0.000 0.978 136 A CB 0.269 19.263 19.000 -0.011 0.000 1.242 136 A HN 0.120 nan 8.150 nan 0.000 0.583 137 G N -0.888 107.909 108.800 -0.005 0.000 2.132 137 G HA2 0.206 4.164 3.960 -0.003 0.000 0.234 137 G HA3 0.206 4.164 3.960 -0.003 0.000 0.234 137 G C 1.489 176.383 174.900 -0.009 0.000 0.989 137 G CA 0.673 45.770 45.100 -0.006 0.000 0.676 137 G HN 2.174 nan 8.290 nan 0.000 0.522 138 G N -0.855 107.939 108.800 -0.011 0.000 2.221 138 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.265 138 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.265 138 G C 0.390 175.279 174.900 -0.018 0.000 1.041 138 G CA 1.200 46.292 45.100 -0.014 0.000 0.807 138 G HN 1.197 nan 8.290 nan 0.000 0.502 139 R N -0.093 120.395 120.500 -0.019 0.000 2.590 139 R HA 0.430 4.769 4.340 -0.003 0.000 0.274 139 R C 0.890 177.174 176.300 -0.027 0.000 1.061 139 R CA 0.450 56.536 56.100 -0.022 0.000 1.081 139 R CB 0.662 30.950 30.300 -0.021 0.000 0.984 139 R HN 0.716 nan 8.270 nan 0.000 0.448 140 V N 1.743 121.640 119.914 -0.028 0.000 2.732 140 V HA 0.437 4.556 4.120 -0.003 0.000 0.310 140 V C 0.291 176.366 176.094 -0.032 0.000 1.053 140 V CA -1.102 61.179 62.300 -0.031 0.000 0.957 140 V CB 1.348 33.151 31.823 -0.033 0.000 1.018 140 V HN 0.815 nan 8.190 nan 0.000 0.452 141 c N 2.830 121.414 118.600 -0.026 0.000 2.563 141 c HA 0.638 5.207 4.570 -0.003 0.000 0.358 141 c C 1.349 175.398 174.090 -0.069 0.000 1.336 141 c CA 0.299 56.620 56.329 -0.012 0.000 2.454 141 c CB 0.469 43.010 42.510 0.052 0.000 2.448 141 c HN 1.172 nan 8.230 nan 0.000 0.670 142 T N -1.126 113.360 114.554 -0.113 0.000 2.862 142 T HA 0.335 4.683 4.350 -0.003 0.000 0.276 142 T C 0.248 174.625 174.700 -0.538 0.000 0.974 142 T CA -0.343 61.614 62.100 -0.237 0.000 0.966 142 T CB 0.133 68.883 68.868 -0.197 0.000 1.072 142 T HN 0.745 nan 8.240 nan 0.000 0.538 143 N N 0.223 118.628 118.700 -0.493 0.000 2.678 143 N HA -0.258 4.480 4.740 -0.003 0.000 0.250 143 N C 0.365 175.591 175.510 -0.474 0.000 1.136 143 N CA 1.043 53.729 53.050 -0.606 0.000 0.757 143 N CB -1.772 36.070 38.487 -1.074 0.000 1.135 143 N HN 0.923 nan 8.380 nan 0.000 0.565 144 N N -2.792 115.736 118.700 -0.287 0.000 2.782 144 N HA -0.225 4.513 4.740 -0.003 0.000 0.251 144 N C -1.064 174.441 175.510 -0.009 0.000 1.101 144 N CA 0.783 53.762 53.050 -0.120 0.000 0.764 144 N CB -1.118 37.322 38.487 -0.077 0.000 1.122 144 N HN 0.462 nan 8.380 nan 0.000 0.561 145 Y N 0.072 120.333 120.300 -0.066 0.000 2.457 145 Y HA 0.144 4.693 4.550 -0.002 0.000 0.341 145 Y C 1.335 177.182 175.900 -0.088 0.000 1.240 145 Y CA -1.044 57.002 58.100 -0.090 0.000 1.437 145 Y CB 0.354 38.741 38.460 -0.122 0.000 1.328 145 Y HN 0.133 nan 8.280 nan 0.000 0.588 146 c N 2.522 121.167 118.600 0.075 0.000 2.499 146 c HA 0.230 4.798 4.570 -0.003 0.000 0.386 146 c C 0.732 174.804 174.090 -0.031 0.000 1.293 146 c CA -1.358 54.984 56.329 0.022 0.000 1.884 146 c CB -0.661 41.876 42.510 0.046 0.000 2.509 146 c HN 0.877 nan 8.230 nan 0.000 0.566 147 c N 5.816 124.390 118.600 -0.044 0.000 2.464 147 c HA 0.502 5.071 4.570 -0.003 0.000 0.370 147 c C 1.087 175.094 174.090 -0.138 0.000 1.267 147 c CA -0.017 56.253 56.329 -0.099 0.000 1.781 147 c CB -1.390 41.076 42.510 -0.074 0.000 2.431 147 c HN 1.066 nan 8.230 nan 0.000 0.556 148 S N 5.712 121.239 115.700 -0.287 0.000 2.681 148 S HA 0.266 4.734 4.470 -0.003 0.000 0.270 148 S C 1.262 175.660 174.600 -0.338 0.000 1.209 148 S CA -0.397 57.546 58.200 -0.428 0.000 0.988 148 S CB 0.834 63.346 63.200 -1.147 0.000 1.006 148 S HN 0.907 nan 8.310 nan 0.000 0.558 149 K N 0.392 120.715 120.400 -0.128 0.000 2.000 149 K HA -0.201 4.117 4.320 -0.003 0.000 0.218 149 K C 1.954 178.628 176.600 0.124 0.000 1.053 149 K CA 2.298 58.635 56.287 0.083 0.000 0.946 149 K CB -0.652 32.001 32.500 0.255 0.000 0.723 149 K HN 0.938 nan 8.250 nan 0.000 0.446 150 W N 0.052 121.354 121.300 0.002 0.000 2.632 150 W HA 0.122 4.781 4.660 -0.002 0.000 0.248 150 W C 0.604 177.139 176.519 0.027 0.000 1.259 150 W CA 0.295 57.644 57.345 0.007 0.000 1.288 150 W CB -0.517 28.939 29.460 -0.007 0.000 1.136 150 W HN 0.375 nan 8.180 nan 0.000 0.640 151 G N 1.054 109.693 108.800 -0.268 0.000 2.414 151 G HA2 -0.065 3.893 3.960 -0.003 0.000 0.256 151 G HA3 -0.065 3.893 3.960 -0.003 0.000 0.256 151 G C -0.333 174.385 174.900 -0.304 0.000 1.128 151 G CA -0.065 44.901 45.100 -0.223 0.000 0.944 151 G HN 0.675 nan 8.290 nan 0.000 0.500 152 S N -1.487 113.875 115.700 -0.563 0.000 2.546 152 S HA 0.721 5.189 4.470 -0.003 0.000 0.274 152 S C 0.360 174.803 174.600 -0.262 0.000 1.121 152 S CA -0.087 57.909 58.200 -0.340 0.000 0.887 152 S CB 1.411 64.465 63.200 -0.243 0.000 1.094 152 S HN 0.973 nan 8.310 nan 0.000 0.474 153 c N 2.851 121.338 118.600 -0.188 0.000 2.388 153 c HA 0.964 5.532 4.570 -0.003 0.000 0.362 153 c C 1.116 174.844 174.090 -0.604 0.000 1.266 153 c CA 0.100 56.283 56.329 -0.243 0.000 2.028 153 c CB -0.240 42.223 42.510 -0.078 0.000 2.440 153 c HN 1.098 nan 8.230 nan 0.000 0.547 154 G N 1.674 109.971 108.800 -0.838 0.000 2.430 154 G HA2 0.601 4.559 3.960 -0.003 0.000 0.300 154 G HA3 0.601 4.559 3.960 -0.003 0.000 0.300 154 G C -1.909 172.555 174.900 -0.726 0.000 1.330 154 G CA -0.502 43.805 45.100 -1.321 0.000 0.813 154 G HN 0.622 nan 8.290 nan 0.000 0.487 155 I N 0.246 120.527 120.570 -0.482 0.000 2.582 155 I HA 0.732 4.901 4.170 -0.003 0.000 0.292 155 I C 0.398 176.564 176.117 0.083 0.000 1.066 155 I CA -0.029 61.199 61.300 -0.119 0.000 1.053 155 I CB 2.217 40.142 38.000 -0.125 0.000 1.241 155 I HN 1.470 nan 8.210 nan 0.000 0.421 156 G N 5.953 114.839 108.800 0.143 0.000 2.347 156 G HA2 0.003 3.962 3.960 -0.003 0.000 0.477 156 G HA3 0.003 3.962 3.960 -0.003 0.000 0.477 156 G C -2.756 172.242 174.900 0.163 0.000 1.349 156 G CA -0.608 44.587 45.100 0.158 0.000 1.000 156 G HN 0.371 nan 8.290 nan 0.000 0.605 157 P HA -0.132 nan 4.420 nan 0.000 0.213 157 P C 2.091 179.442 177.300 0.085 0.000 1.170 157 P CA 2.499 65.647 63.100 0.079 0.000 0.902 157 P CB -0.403 31.326 31.700 0.048 0.000 0.789 158 G N -0.963 107.873 108.800 0.061 0.000 2.469 158 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.219 158 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.219 158 G C 1.395 176.345 174.900 0.083 0.000 1.150 158 G CA 0.873 45.989 45.100 0.027 0.000 0.763 158 G HN 0.256 nan 8.290 nan 0.000 0.561 159 Y N -0.392 120.015 120.300 0.179 0.000 2.314 159 Y HA 0.077 4.625 4.550 -0.003 0.000 0.294 159 Y C 2.778 178.667 175.900 -0.019 0.000 1.119 159 Y CA 0.583 58.696 58.100 0.021 0.000 1.179 159 Y CB -0.179 38.257 38.460 -0.040 0.000 1.025 159 Y HN 0.202 nan 8.280 nan 0.000 0.541 160 c N -0.332 118.372 118.600 0.174 0.000 2.791 160 c HA 0.440 5.009 4.570 -0.003 0.000 0.270 160 c C 1.790 175.921 174.090 0.068 0.000 1.257 160 c CA -0.130 56.258 56.329 0.097 0.000 1.699 160 c CB -1.413 41.149 42.510 0.087 0.000 1.904 160 c HN 0.508 nan 8.230 nan 0.000 0.603 161 G N 0.328 109.172 108.800 0.073 0.000 2.582 161 G HA2 0.494 4.452 3.960 -0.003 0.000 0.232 161 G HA3 0.494 4.452 3.960 -0.003 0.000 0.232 161 G C 0.059 174.989 174.900 0.050 0.000 1.458 161 G CA 0.193 45.326 45.100 0.055 0.000 1.062 161 G HN 0.516 nan 8.290 nan 0.000 0.566 162 A N -1.247 121.600 122.820 0.045 0.000 2.550 162 A HA 0.475 4.793 4.320 -0.003 0.000 0.263 162 A C 1.354 178.970 177.584 0.054 0.000 1.065 162 A CA 1.350 53.412 52.037 0.041 0.000 0.786 162 A CB -1.122 17.899 19.000 0.034 0.000 0.985 162 A HN 2.514 nan 8.150 nan 0.000 0.518 163 G N 0.844 109.670 108.800 0.043 0.000 2.173 163 G HA2 -0.113 3.845 3.960 -0.003 0.000 0.174 163 G HA3 -0.113 3.845 3.960 -0.003 0.000 0.174 163 G C 0.104 175.019 174.900 0.025 0.000 1.025 163 G CA -0.071 45.056 45.100 0.045 0.000 0.706 163 G HN 1.640 nan 8.290 nan 0.000 0.499 164 c N 1.398 120.007 118.600 0.016 0.000 2.168 164 c HA 0.523 5.092 4.570 -0.003 0.000 0.333 164 c C 1.948 176.033 174.090 -0.009 0.000 1.106 164 c CA -0.171 56.158 56.329 -0.000 0.000 1.574 164 c CB -0.494 42.026 42.510 0.017 0.000 2.055 164 c HN 0.641 nan 8.230 nan 0.000 0.473 165 Q N 2.729 122.513 119.800 -0.026 0.000 2.291 165 Q HA -0.021 4.318 4.340 -0.003 0.000 0.206 165 Q C 0.809 176.797 176.000 -0.019 0.000 0.976 165 Q CA 1.257 57.046 55.803 -0.023 0.000 0.875 165 Q CB 0.030 28.747 28.738 -0.036 0.000 0.927 165 Q HN 0.948 nan 8.270 nan 0.000 0.450 166 S N -3.241 112.447 115.700 -0.019 0.000 2.710 166 S HA 0.537 5.005 4.470 -0.003 0.000 0.274 166 S C -0.277 174.317 174.600 -0.010 0.000 1.029 166 S CA -0.706 57.485 58.200 -0.015 0.000 0.864 166 S CB 0.851 64.039 63.200 -0.020 0.000 1.103 166 S HN 0.563 nan 8.310 nan 0.000 0.460 167 G N 0.302 109.097 108.800 -0.007 0.000 2.428 167 G HA2 0.390 4.348 3.960 -0.003 0.000 0.202 167 G HA3 0.390 4.348 3.960 -0.003 0.000 0.202 167 G C 0.433 175.339 174.900 0.009 0.000 1.247 167 G CA -0.046 45.054 45.100 0.001 0.000 1.020 167 G HN 2.160 nan 8.290 nan 0.000 0.529 168 G N -0.255 108.560 108.800 0.024 0.000 3.325 168 G HA2 0.371 4.329 3.960 -0.003 0.000 0.242 168 G HA3 0.371 4.329 3.960 -0.003 0.000 0.242 168 G C 0.779 175.697 174.900 0.029 0.000 1.120 168 G CA 0.898 46.014 45.100 0.027 0.000 1.778 168 G HN 1.099 nan 8.290 nan 0.000 0.610 169 c N 1.312 119.925 118.600 0.022 0.000 2.662 169 c HA 0.210 4.778 4.570 -0.003 0.000 0.420 169 c C 1.471 175.574 174.090 0.021 0.000 1.314 169 c CA -0.518 55.825 56.329 0.024 0.000 1.963 169 c CB 0.725 43.245 42.510 0.015 0.000 2.686 169 c HN 0.782 nan 8.230 nan 0.000 0.609 170 D N 1.421 121.836 120.400 0.025 0.000 3.012 170 D HA 0.423 5.061 4.640 -0.003 0.000 0.284 170 D C 0.694 177.006 176.300 0.020 0.000 1.259 170 D CA 0.690 54.703 54.000 0.021 0.000 1.036 170 D CB 0.244 41.058 40.800 0.024 0.000 1.167 170 D HN 0.774 nan 8.370 nan 0.000 0.429 171 G N 0.000 108.814 108.800 0.024 0.000 5.446 171 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 171 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 171 G CA 0.000 45.113 45.100 0.022 0.000 0.502 171 G HN 0.000 nan 8.290 nan 0.000 0.925