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 1wgt_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 0.000 176.251 176.300 -0.081 0.000 0.893 2 R CA 0.000 56.031 56.100 -0.115 0.000 0.921 2 R CB 0.000 30.204 30.300 -0.161 0.000 0.687 3 c N -1.274 117.268 118.600 -0.097 0.000 2.771 3 c HA 0.973 5.542 4.570 -0.002 0.000 0.333 3 c C 1.134 175.185 174.090 -0.065 0.000 1.267 3 c CA 0.365 56.658 56.329 -0.059 0.000 1.721 3 c CB 1.014 43.505 42.510 -0.031 0.000 2.222 3 c HN 1.236 nan 8.230 nan 0.000 0.485 4 G N 0.600 109.370 108.800 -0.050 0.000 2.552 4 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.265 4 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.265 4 G C 0.852 175.724 174.900 -0.046 0.000 1.234 4 G CA 0.833 45.904 45.100 -0.048 0.000 0.944 4 G HN 1.288 nan 8.290 nan 0.000 0.568 5 E N 0.146 120.320 120.200 -0.042 0.000 2.110 5 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 5 E C 2.419 178.995 176.600 -0.040 0.000 0.988 5 E CA 2.161 58.540 56.400 -0.035 0.000 0.804 5 E CB -0.232 29.451 29.700 -0.028 0.000 0.745 5 E HN 0.558 nan 8.360 nan 0.000 0.458 6 Q N -0.509 119.257 119.800 -0.056 0.000 2.364 6 Q HA 0.024 4.362 4.340 -0.002 0.000 0.207 6 Q C 1.529 177.485 176.000 -0.073 0.000 0.970 6 Q CA 1.329 57.088 55.803 -0.072 0.000 0.888 6 Q CB 0.024 28.689 28.738 -0.121 0.000 0.951 6 Q HN 0.316 nan 8.270 nan 0.000 0.469 7 G N -1.552 107.208 108.800 -0.066 0.000 3.774 7 G HA2 0.271 4.230 3.960 -0.002 0.000 0.287 7 G HA3 0.271 4.230 3.960 -0.002 0.000 0.287 7 G C -0.304 174.575 174.900 -0.035 0.000 1.030 7 G CA -0.022 45.047 45.100 -0.053 0.000 0.824 7 G HN 0.060 nan 8.290 nan 0.000 0.518 8 S N -1.174 114.508 115.700 -0.030 0.000 3.586 8 S HA -0.170 4.299 4.470 -0.002 0.000 0.309 8 S C 1.856 176.444 174.600 -0.021 0.000 1.195 8 S CA 1.336 59.523 58.200 -0.021 0.000 0.895 8 S CB -1.525 61.667 63.200 -0.014 0.000 0.983 8 S HN 2.136 nan 8.310 nan 0.000 0.563 9 G N -0.530 108.254 108.800 -0.027 0.000 2.234 9 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.235 9 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.235 9 G C 0.095 174.977 174.900 -0.030 0.000 0.997 9 G CA 0.087 45.171 45.100 -0.028 0.000 0.623 9 G HN 0.466 nan 8.290 nan 0.000 0.514 10 M N 1.463 121.047 119.600 -0.027 0.000 2.235 10 M HA 0.211 4.690 4.480 -0.002 0.000 0.336 10 M C 0.686 176.968 176.300 -0.030 0.000 1.146 10 M CA 0.986 56.271 55.300 -0.025 0.000 1.018 10 M CB -0.350 32.236 32.600 -0.022 0.000 1.694 10 M HN 0.425 nan 8.290 nan 0.000 0.451 11 E N 0.820 121.004 120.200 -0.026 0.000 2.207 11 E HA 0.374 4.722 4.350 -0.002 0.000 0.270 11 E C -0.863 175.726 176.600 -0.017 0.000 0.927 11 E CA -0.844 55.537 56.400 -0.030 0.000 0.799 11 E CB 1.621 31.297 29.700 -0.040 0.000 1.172 11 E HN 0.627 nan 8.360 nan 0.000 0.404 12 c N 2.965 121.556 118.600 -0.015 0.000 2.656 12 c HA 0.292 4.861 4.570 -0.002 0.000 0.391 12 c C -1.590 172.501 174.090 0.002 0.000 1.300 12 c CA -1.062 55.263 56.329 -0.006 0.000 2.302 12 c CB -0.753 41.750 42.510 -0.011 0.000 2.655 12 c HN 0.614 nan 8.230 nan 0.000 0.656 13 P HA 0.167 nan 4.420 nan 0.000 0.274 13 P C -0.562 176.751 177.300 0.022 0.000 1.237 13 P CA 0.017 63.126 63.100 0.015 0.000 0.793 13 P CB 0.139 31.845 31.700 0.010 0.000 0.977 14 N N 1.242 119.965 118.700 0.038 0.000 2.716 14 N HA -0.239 4.500 4.740 -0.002 0.000 0.250 14 N C -0.057 175.492 175.510 0.065 0.000 1.033 14 N CA 0.590 53.669 53.050 0.049 0.000 0.727 14 N CB -1.655 36.849 38.487 0.029 0.000 0.950 14 N HN 0.479 nan 8.380 nan 0.000 0.541 15 N N -2.868 115.886 118.700 0.089 0.000 2.778 15 N HA -0.204 4.535 4.740 -0.002 0.000 0.249 15 N C -0.457 175.091 175.510 0.063 0.000 1.069 15 N CA 0.860 53.979 53.050 0.114 0.000 0.831 15 N CB -0.730 37.860 38.487 0.172 0.000 1.142 15 N HN 0.358 nan 8.380 nan 0.000 0.573 16 L N 1.211 122.446 121.223 0.021 0.000 2.514 16 L HA -0.037 4.302 4.340 -0.002 0.000 0.280 16 L C 0.871 177.730 176.870 -0.019 0.000 1.223 16 L CA 0.451 55.277 54.840 -0.023 0.000 0.864 16 L CB 0.288 42.309 42.059 -0.062 0.000 1.118 16 L HN 0.189 nan 8.230 nan 0.000 0.494 17 c N 2.402 120.983 118.600 -0.033 0.000 2.593 17 c HA 0.159 4.728 4.570 -0.002 0.000 0.409 17 c C 0.689 174.799 174.090 0.033 0.000 1.304 17 c CA -1.222 55.103 56.329 -0.007 0.000 2.007 17 c CB -0.065 42.432 42.510 -0.021 0.000 2.614 17 c HN 0.860 nan 8.230 nan 0.000 0.585 18 c N 5.468 124.086 118.600 0.031 0.000 2.256 18 c HA 0.476 5.044 4.570 -0.002 0.000 0.333 18 c C 1.122 175.246 174.090 0.057 0.000 1.183 18 c CA -0.289 56.073 56.329 0.056 0.000 1.692 18 c CB -1.694 40.817 42.510 0.002 0.000 2.274 18 c HN 1.098 nan 8.230 nan 0.000 0.509 19 S N 4.383 120.164 115.700 0.134 0.000 2.598 19 S HA 0.023 4.491 4.470 -0.002 0.000 0.256 19 S C 1.176 175.713 174.600 -0.106 0.000 1.350 19 S CA 0.301 58.493 58.200 -0.013 0.000 0.984 19 S CB 0.484 63.651 63.200 -0.056 0.000 0.930 19 S HN 0.906 nan 8.310 nan 0.000 0.577 20 Q N -0.444 119.189 119.800 -0.278 0.000 2.439 20 Q HA -0.109 4.229 4.340 -0.002 0.000 0.211 20 Q C 0.501 176.363 176.000 -0.230 0.000 0.978 20 Q CA 1.385 57.002 55.803 -0.309 0.000 0.897 20 Q CB -0.546 27.923 28.738 -0.448 0.000 0.956 20 Q HN 0.839 nan 8.270 nan 0.000 0.483 21 Y N 0.234 120.537 120.300 0.005 0.000 2.457 21 Y HA 0.356 4.905 4.550 -0.002 0.000 0.263 21 Y C 1.386 177.204 175.900 -0.136 0.000 1.164 21 Y CA -0.254 57.862 58.100 0.027 0.000 1.274 21 Y CB 0.689 39.253 38.460 0.172 0.000 1.097 21 Y HN 0.276 nan 8.280 nan 0.000 0.523 22 G N -0.571 108.201 108.800 -0.047 0.000 2.165 22 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.226 22 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.226 22 G C -0.559 174.102 174.900 -0.398 0.000 1.035 22 G CA -0.345 44.623 45.100 -0.220 0.000 0.744 22 G HN 0.296 nan 8.290 nan 0.000 0.501 23 Y N -1.365 119.018 120.300 0.140 0.000 2.587 23 Y HA 0.686 5.235 4.550 -0.002 0.000 0.337 23 Y C 0.842 176.875 175.900 0.223 0.000 1.065 23 Y CA -1.202 57.005 58.100 0.179 0.000 1.126 23 Y CB 1.548 40.155 38.460 0.246 0.000 1.279 23 Y HN 0.239 nan 8.280 nan 0.000 0.489 24 c N 1.579 120.346 118.600 0.279 0.000 2.303 24 c HA 0.918 5.487 4.570 -0.002 0.000 0.326 24 c C 0.726 174.613 174.090 -0.338 0.000 1.285 24 c CA -0.205 56.144 56.329 0.033 0.000 1.675 24 c CB -0.099 42.408 42.510 -0.005 0.000 2.289 24 c HN 1.023 nan 8.230 nan 0.000 0.512 25 G N 2.517 110.848 108.800 -0.781 0.000 2.588 25 G HA2 0.672 4.631 3.960 -0.002 0.000 0.281 25 G HA3 0.672 4.631 3.960 -0.002 0.000 0.281 25 G C -1.904 172.574 174.900 -0.703 0.000 1.223 25 G CA -0.335 44.088 45.100 -1.128 0.000 0.871 25 G HN 0.489 nan 8.290 nan 0.000 0.492 26 M N -0.235 119.062 119.600 -0.506 0.000 2.433 26 M HA 0.753 5.231 4.480 -0.002 0.000 0.290 26 M C -0.133 176.168 176.300 0.001 0.000 1.173 26 M CA 0.426 55.637 55.300 -0.149 0.000 0.905 26 M CB 1.689 34.252 32.600 -0.062 0.000 1.692 26 M HN 2.296 nan 8.290 nan 0.000 0.462 27 G N 1.569 110.390 108.800 0.034 0.000 2.353 27 G HA2 0.287 4.246 3.960 -0.002 0.000 0.424 27 G HA3 0.287 4.246 3.960 -0.002 0.000 0.424 27 G C 0.172 174.957 174.900 -0.191 0.000 1.320 27 G CA -0.218 44.925 45.100 0.071 0.000 0.995 27 G HN 1.224 nan 8.290 nan 0.000 0.580 28 G N -0.814 107.887 108.800 -0.164 0.000 2.462 28 G HA2 -0.033 3.926 3.960 -0.002 0.000 0.220 28 G HA3 -0.033 3.926 3.960 -0.002 0.000 0.220 28 G C 1.033 175.742 174.900 -0.318 0.000 1.121 28 G CA 1.909 46.770 45.100 -0.400 0.000 0.758 28 G HN 0.634 nan 8.290 nan 0.000 0.559 29 D N -1.031 119.260 120.400 -0.181 0.000 2.347 29 D HA 0.049 4.688 4.640 -0.002 0.000 0.213 29 D C 1.420 177.476 176.300 -0.405 0.000 0.985 29 D CA 0.568 54.403 54.000 -0.274 0.000 0.879 29 D CB 0.116 40.731 40.800 -0.309 0.000 0.919 29 D HN 0.491 nan 8.370 nan 0.000 0.526 30 Y N -0.586 119.579 120.300 -0.225 0.000 2.506 30 Y HA 0.081 4.629 4.550 -0.002 0.000 0.287 30 Y C 2.408 178.129 175.900 -0.298 0.000 1.147 30 Y CA 0.114 58.096 58.100 -0.197 0.000 1.241 30 Y CB -0.249 38.135 38.460 -0.126 0.000 1.279 30 Y HN -0.048 nan 8.280 nan 0.000 0.527 31 c N 0.392 118.796 118.600 -0.328 0.000 2.514 31 c HA 0.242 4.810 4.570 -0.002 0.000 0.271 31 c C 2.107 175.769 174.090 -0.712 0.000 1.399 31 c CA 0.268 56.249 56.329 -0.580 0.000 1.765 31 c CB -1.568 40.384 42.510 -0.930 0.000 1.893 31 c HN 0.594 nan 8.230 nan 0.000 0.531 32 G N 0.362 108.705 108.800 -0.762 0.000 2.467 32 G HA2 0.162 4.121 3.960 -0.002 0.000 0.243 32 G HA3 0.162 4.121 3.960 -0.002 0.000 0.243 32 G C -0.102 174.717 174.900 -0.135 0.000 1.521 32 G CA -0.256 44.630 45.100 -0.356 0.000 1.055 32 G HN 0.371 nan 8.290 nan 0.000 0.553 33 K N 0.007 120.367 120.400 -0.065 0.000 2.511 33 K HA 0.347 4.666 4.320 -0.002 0.000 0.280 33 K C 1.168 177.700 176.600 -0.112 0.000 1.008 33 K CA 1.478 57.733 56.287 -0.053 0.000 1.050 33 K CB 0.063 32.540 32.500 -0.038 0.000 0.889 33 K HN 1.283 nan 8.250 nan 0.000 0.484 34 G N 2.662 111.408 108.800 -0.090 0.000 2.153 34 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.252 34 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.252 34 G C 0.356 175.185 174.900 -0.119 0.000 0.994 34 G CA 0.081 45.110 45.100 -0.118 0.000 0.698 34 G HN 0.793 nan 8.290 nan 0.000 0.521 35 c N 0.582 119.125 118.600 -0.095 0.000 2.633 35 c HA 0.414 4.982 4.570 -0.002 0.000 0.415 35 c C 1.978 176.036 174.090 -0.053 0.000 1.393 35 c CA 0.813 57.096 56.329 -0.076 0.000 1.700 35 c CB 0.062 42.531 42.510 -0.069 0.000 2.541 35 c HN 0.655 nan 8.230 nan 0.000 0.603 36 Q N 3.391 123.160 119.800 -0.050 0.000 2.297 36 Q HA 0.146 4.484 4.340 -0.002 0.000 0.203 36 Q C 0.587 176.558 176.000 -0.048 0.000 0.931 36 Q CA 0.782 56.557 55.803 -0.047 0.000 0.885 36 Q CB 0.148 28.857 28.738 -0.049 0.000 0.991 36 Q HN 0.966 nan 8.270 nan 0.000 0.498 37 N N -2.004 116.668 118.700 -0.047 0.000 3.261 37 N HA 0.375 5.113 4.740 -0.002 0.000 0.248 37 N C -0.214 175.266 175.510 -0.050 0.000 1.498 37 N CA -0.224 52.785 53.050 -0.068 0.000 0.884 37 N CB 1.057 39.489 38.487 -0.090 0.000 1.428 37 N HN 0.106 nan 8.380 nan 0.000 0.517 38 G N -0.167 108.586 108.800 -0.079 0.000 2.568 38 G HA2 0.138 4.097 3.960 -0.002 0.000 0.222 38 G HA3 0.138 4.097 3.960 -0.002 0.000 0.222 38 G C -0.247 174.708 174.900 0.092 0.000 1.321 38 G CA 0.073 45.170 45.100 -0.005 0.000 0.893 38 G HN 1.369 nan 8.290 nan 0.000 0.569 39 A N -0.434 122.459 122.820 0.121 0.000 3.077 39 A HA 0.494 4.813 4.320 -0.002 0.000 0.255 39 A C 1.018 178.687 177.584 0.142 0.000 1.728 39 A CA 0.781 52.910 52.037 0.153 0.000 1.383 39 A CB -1.247 17.839 19.000 0.143 0.000 1.097 39 A HN 1.548 nan 8.150 nan 0.000 0.634 40 c N 0.836 119.502 118.600 0.110 0.000 2.642 40 c HA 0.011 4.579 4.570 -0.002 0.000 0.420 40 c C 1.480 175.722 174.090 0.252 0.000 1.349 40 c CA -0.318 56.071 56.329 0.101 0.000 1.821 40 c CB -0.824 41.724 42.510 0.064 0.000 2.637 40 c HN 0.873 nan 8.230 nan 0.000 0.605 41 W N 1.737 123.054 121.300 0.029 0.000 2.338 41 W HA -0.040 4.618 4.660 -0.003 0.000 0.304 41 W C 1.404 177.937 176.519 0.024 0.000 1.212 41 W CA 1.003 58.362 57.345 0.023 0.000 1.264 41 W CB -1.299 28.175 29.460 0.023 0.000 1.142 41 W HN 0.505 nan 8.180 nan 0.000 0.512 42 T N 1.484 116.192 114.554 0.257 0.000 2.747 42 T HA 0.280 4.628 4.350 -0.002 0.000 0.301 42 T C 0.226 175.025 174.700 0.165 0.000 0.952 42 T CA -0.317 61.887 62.100 0.172 0.000 0.983 42 T CB 0.816 69.770 68.868 0.143 0.000 0.930 42 T HN -0.252 nan 8.240 nan 0.000 0.494 43 S N 3.693 119.504 115.700 0.184 0.000 2.560 43 S HA 0.109 4.578 4.470 -0.002 0.000 0.284 43 S C 0.724 175.463 174.600 0.232 0.000 1.327 43 S CA -0.468 57.859 58.200 0.212 0.000 1.055 43 S CB 0.381 63.725 63.200 0.240 0.000 0.868 43 S HN 0.519 nan 8.310 nan 0.000 0.506 44 K N 2.182 122.650 120.400 0.114 0.000 2.355 44 K HA 0.155 4.474 4.320 -0.002 0.000 0.270 44 K C 0.481 177.048 176.600 -0.055 0.000 1.003 44 K CA -0.145 56.158 56.287 0.025 0.000 0.957 44 K CB 0.407 32.904 32.500 -0.006 0.000 0.939 44 K HN 0.417 nan 8.250 nan 0.000 0.482 45 R N 1.014 121.433 120.500 -0.135 0.000 2.531 45 R HA 0.343 4.681 4.340 -0.002 0.000 0.273 45 R C -0.130 176.109 176.300 -0.101 0.000 1.070 45 R CA -0.344 55.628 56.100 -0.214 0.000 1.112 45 R CB 0.498 30.698 30.300 -0.168 0.000 1.049 45 R HN 0.907 nan 8.270 nan 0.000 0.508 46 c N -2.309 116.244 118.600 -0.079 0.000 3.295 46 c HA 0.833 5.401 4.570 -0.002 0.000 0.341 46 c C 0.566 174.644 174.090 -0.019 0.000 1.418 46 c CA -0.139 56.170 56.329 -0.033 0.000 1.240 46 c CB 0.794 43.299 42.510 -0.009 0.000 1.562 46 c HN 1.080 nan 8.230 nan 0.000 0.457 47 G N 1.349 110.144 108.800 -0.010 0.000 2.598 47 G HA2 -0.024 3.935 3.960 -0.002 0.000 0.244 47 G HA3 -0.024 3.935 3.960 -0.002 0.000 0.244 47 G C 0.876 175.772 174.900 -0.008 0.000 1.302 47 G CA 0.940 46.038 45.100 -0.004 0.000 0.903 47 G HN 2.499 nan 8.290 nan 0.000 0.575 48 S N -0.988 114.708 115.700 -0.005 0.000 2.400 48 S HA -0.165 4.304 4.470 -0.002 0.000 0.232 48 S C 2.023 176.621 174.600 -0.003 0.000 1.025 48 S CA 2.296 60.493 58.200 -0.004 0.000 0.993 48 S CB -0.247 62.951 63.200 -0.003 0.000 0.808 48 S HN 0.760 nan 8.310 nan 0.000 0.478 49 Q N 1.293 121.092 119.800 -0.001 0.000 2.436 49 Q HA 0.386 4.725 4.340 -0.002 0.000 0.209 49 Q C 1.212 177.202 176.000 -0.015 0.000 0.965 49 Q CA 1.078 56.881 55.803 -0.001 0.000 0.910 49 Q CB -0.180 28.563 28.738 0.008 0.000 0.980 49 Q HN 0.744 nan 8.270 nan 0.000 0.491 50 A N -0.442 122.365 122.820 -0.022 0.000 2.812 50 A HA 0.570 4.888 4.320 -0.002 0.000 0.294 50 A C 0.819 178.392 177.584 -0.019 0.000 1.014 50 A CA -0.038 51.983 52.037 -0.027 0.000 1.024 50 A CB -0.522 18.453 19.000 -0.041 0.000 1.162 50 A HN 0.228 nan 8.150 nan 0.000 0.511 51 G N -0.462 108.330 108.800 -0.013 0.000 2.321 51 G HA2 0.093 4.052 3.960 -0.002 0.000 0.287 51 G HA3 0.093 4.052 3.960 -0.002 0.000 0.287 51 G C 1.494 176.387 174.900 -0.012 0.000 1.018 51 G CA 1.038 46.132 45.100 -0.011 0.000 0.855 51 G HN 2.301 nan 8.290 nan 0.000 0.507 52 G N -1.572 107.221 108.800 -0.012 0.000 2.143 52 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.248 52 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.248 52 G C 0.419 175.311 174.900 -0.014 0.000 0.991 52 G CA 0.894 45.987 45.100 -0.011 0.000 0.689 52 G HN 0.908 nan 8.290 nan 0.000 0.522 53 K N 1.297 121.687 120.400 -0.017 0.000 2.401 53 K HA 0.329 4.647 4.320 -0.002 0.000 0.278 53 K C 0.852 177.440 176.600 -0.020 0.000 1.018 53 K CA 0.557 56.832 56.287 -0.021 0.000 0.981 53 K CB 0.323 32.808 32.500 -0.026 0.000 0.933 53 K HN 0.298 nan 8.250 nan 0.000 0.477 54 T N 1.357 115.898 114.554 -0.022 0.000 2.899 54 T HA 0.133 4.482 4.350 -0.002 0.000 0.284 54 T C 0.344 175.023 174.700 -0.035 0.000 1.004 54 T CA -0.770 61.318 62.100 -0.022 0.000 1.043 54 T CB 0.778 69.633 68.868 -0.021 0.000 1.013 54 T HN 0.522 nan 8.240 nan 0.000 0.518 55 c N 3.471 122.049 118.600 -0.036 0.000 2.527 55 c HA 0.379 4.948 4.570 -0.002 0.000 0.396 55 c C -1.649 172.370 174.090 -0.117 0.000 1.289 55 c CA -1.001 55.288 56.329 -0.067 0.000 2.047 55 c CB -0.443 42.040 42.510 -0.045 0.000 2.568 55 c HN 0.693 nan 8.230 nan 0.000 0.573 56 P HA 0.180 nan 4.420 nan 0.000 0.271 56 P C -0.038 177.028 177.300 -0.390 0.000 1.233 56 P CA 0.200 63.168 63.100 -0.219 0.000 0.789 56 P CB 0.240 31.819 31.700 -0.201 0.000 0.951 57 N N -0.125 118.402 118.700 -0.287 0.000 2.725 57 N HA -0.213 4.525 4.740 -0.002 0.000 0.249 57 N C -0.575 174.874 175.510 -0.100 0.000 1.103 57 N CA 0.805 53.710 53.050 -0.242 0.000 0.707 57 N CB -2.297 35.958 38.487 -0.386 0.000 1.043 57 N HN 0.449 nan 8.380 nan 0.000 0.553 58 N N -1.107 117.563 118.700 -0.050 0.000 2.727 58 N HA -0.236 4.503 4.740 -0.002 0.000 0.249 58 N C -0.794 174.797 175.510 0.135 0.000 1.048 58 N CA 1.080 54.175 53.050 0.074 0.000 0.714 58 N CB -1.354 37.221 38.487 0.147 0.000 0.959 58 N HN 0.704 nan 8.380 nan 0.000 0.544 59 H N -1.014 117.912 119.070 -0.240 0.000 2.505 59 H HA 0.306 4.861 4.556 -0.002 0.000 0.351 59 H C 0.385 175.555 175.328 -0.263 0.000 1.151 59 H CA -0.478 55.203 56.048 -0.612 0.000 1.339 59 H CB 1.047 30.462 29.762 -0.578 0.000 1.483 59 H HN 0.157 nan 8.280 nan 0.000 0.558 60 c N 1.796 120.333 118.600 -0.105 0.000 2.463 60 c HA 0.123 4.691 4.570 -0.002 0.000 0.380 60 c C 0.738 174.897 174.090 0.114 0.000 1.264 60 c CA -0.689 55.697 56.329 0.094 0.000 2.161 60 c CB 0.002 42.643 42.510 0.218 0.000 2.515 60 c HN 0.733 nan 8.230 nan 0.000 0.565 61 c N 4.874 123.549 118.600 0.125 0.000 2.225 61 c HA 0.497 5.066 4.570 -0.002 0.000 0.328 61 c C 1.044 175.226 174.090 0.154 0.000 1.187 61 c CA -0.325 56.087 56.329 0.138 0.000 1.665 61 c CB -1.669 40.883 42.510 0.070 0.000 2.253 61 c HN 1.083 nan 8.230 nan 0.000 0.497 62 S N 4.736 120.577 115.700 0.236 0.000 2.587 62 S HA 0.083 4.551 4.470 -0.002 0.000 0.260 62 S C 0.837 175.414 174.600 -0.038 0.000 1.353 62 S CA -0.053 58.178 58.200 0.052 0.000 0.995 62 S CB 0.631 63.792 63.200 -0.065 0.000 0.912 62 S HN 0.844 nan 8.310 nan 0.000 0.568 63 Q N -0.520 119.156 119.800 -0.207 0.000 2.435 63 Q HA 0.107 4.445 4.340 -0.002 0.000 0.207 63 Q C 0.632 176.469 176.000 -0.272 0.000 0.956 63 Q CA 1.077 56.731 55.803 -0.248 0.000 0.917 63 Q CB -0.704 27.835 28.738 -0.333 0.000 0.997 63 Q HN 0.816 nan 8.270 nan 0.000 0.497 64 Y N 0.823 121.143 120.300 0.033 0.000 2.529 64 Y HA 0.292 4.840 4.550 -0.002 0.000 0.290 64 Y C 1.273 177.230 175.900 0.093 0.000 1.177 64 Y CA 0.122 58.263 58.100 0.068 0.000 1.305 64 Y CB -0.105 38.407 38.460 0.086 0.000 1.047 64 Y HN 0.219 nan 8.280 nan 0.000 0.522 65 G N 0.518 109.401 108.800 0.137 0.000 2.341 65 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.278 65 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.278 65 G C -0.593 174.292 174.900 -0.025 0.000 1.111 65 G CA -0.133 44.999 45.100 0.054 0.000 0.982 65 G HN 0.554 nan 8.290 nan 0.000 0.502 66 H N -1.524 117.654 119.070 0.180 0.000 2.806 66 H HA 0.579 5.134 4.556 -0.002 0.000 0.367 66 H C 0.072 175.549 175.328 0.248 0.000 1.136 66 H CA -0.415 55.765 56.048 0.220 0.000 1.178 66 H CB 1.589 31.535 29.762 0.306 0.000 1.718 66 H HN 0.398 nan 8.280 nan 0.000 0.540 67 c N 2.851 121.579 118.600 0.215 0.000 2.401 67 c HA 0.881 5.450 4.570 -0.002 0.000 0.365 67 c C 1.037 174.943 174.090 -0.306 0.000 1.250 67 c CA 0.231 56.583 56.329 0.038 0.000 2.131 67 c CB 0.085 42.616 42.510 0.036 0.000 2.445 67 c HN 0.993 nan 8.230 nan 0.000 0.550 68 G N 1.174 109.587 108.800 -0.645 0.000 2.348 68 G HA2 0.603 4.561 3.960 -0.002 0.000 0.296 68 G HA3 0.603 4.561 3.960 -0.002 0.000 0.296 68 G C -1.917 172.495 174.900 -0.814 0.000 1.258 68 G CA -0.236 44.183 45.100 -1.135 0.000 0.868 68 G HN 0.362 nan 8.290 nan 0.000 0.488 69 F N -0.168 119.490 119.950 -0.487 0.000 2.675 69 F HA 0.861 5.387 4.527 -0.002 0.000 0.324 69 F C 0.785 176.632 175.800 0.079 0.000 1.106 69 F CA -0.000 57.920 58.000 -0.133 0.000 0.970 69 F CB 1.758 40.647 39.000 -0.186 0.000 1.385 69 F HN 1.804 nan 8.300 nan 0.000 0.489 70 G N 0.301 109.277 108.800 0.294 0.000 2.712 70 G HA2 0.300 4.258 3.960 -0.002 0.000 0.683 70 G HA3 0.300 4.258 3.960 -0.002 0.000 0.683 70 G C 0.446 175.469 174.900 0.206 0.000 1.320 70 G CA -0.122 45.102 45.100 0.206 0.000 0.847 70 G HN 1.302 nan 8.290 nan 0.000 0.553 71 A N -0.566 122.324 122.820 0.118 0.000 1.940 71 A HA 0.023 4.341 4.320 -0.002 0.000 0.219 71 A C 2.087 179.692 177.584 0.035 0.000 1.176 71 A CA 2.594 54.672 52.037 0.069 0.000 0.631 71 A CB -0.474 18.549 19.000 0.038 0.000 0.814 71 A HN 0.946 nan 8.150 nan 0.000 0.446 72 E N -1.414 118.788 120.200 0.003 0.000 2.204 72 E HA -0.130 4.219 4.350 -0.002 0.000 0.195 72 E C 1.425 177.811 176.600 -0.358 0.000 0.990 72 E CA 1.427 57.709 56.400 -0.197 0.000 0.821 72 E CB -0.300 29.203 29.700 -0.329 0.000 0.750 72 E HN 0.850 nan 8.360 nan 0.000 0.477 73 Y N -1.831 118.511 120.300 0.070 0.000 2.314 73 Y HA 0.040 4.588 4.550 -0.003 0.000 0.294 73 Y C 2.219 178.160 175.900 0.068 0.000 1.139 73 Y CA 0.452 58.595 58.100 0.071 0.000 1.162 73 Y CB -0.295 38.211 38.460 0.075 0.000 1.121 73 Y HN 0.026 nan 8.280 nan 0.000 0.529 74 c N 0.115 118.868 118.600 0.255 0.000 2.468 74 c HA 0.190 4.758 4.570 -0.002 0.000 0.277 74 c C 2.216 176.361 174.090 0.091 0.000 1.400 74 c CA 0.389 56.822 56.329 0.175 0.000 1.770 74 c CB -1.565 41.065 42.510 0.199 0.000 1.905 74 c HN 0.630 nan 8.230 nan 0.000 0.519 75 G N 0.513 109.350 108.800 0.062 0.000 2.597 75 G HA2 0.379 4.337 3.960 -0.002 0.000 0.194 75 G HA3 0.379 4.337 3.960 -0.002 0.000 0.194 75 G C 0.331 175.233 174.900 0.002 0.000 1.625 75 G CA 0.410 45.525 45.100 0.025 0.000 1.050 75 G HN 0.626 nan 8.290 nan 0.000 0.531 76 A N -1.505 121.305 122.820 -0.017 0.000 2.524 76 A HA 0.491 4.809 4.320 -0.002 0.000 0.250 76 A C 1.557 179.108 177.584 -0.056 0.000 1.078 76 A CA 1.260 53.279 52.037 -0.030 0.000 0.761 76 A CB -0.605 18.375 19.000 -0.033 0.000 1.012 76 A HN 2.455 nan 8.150 nan 0.000 0.500 77 G N 0.705 109.476 108.800 -0.049 0.000 2.179 77 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.260 77 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.260 77 G C 0.830 175.695 174.900 -0.059 0.000 0.977 77 G CA 0.412 45.468 45.100 -0.073 0.000 0.641 77 G HN 1.959 nan 8.290 nan 0.000 0.533 78 c N 1.516 120.101 118.600 -0.025 0.000 2.437 78 c HA 0.387 4.956 4.570 -0.002 0.000 0.399 78 c C 1.878 175.976 174.090 0.014 0.000 1.478 78 c CA 1.216 57.551 56.329 0.011 0.000 1.538 78 c CB -0.120 42.417 42.510 0.045 0.000 2.506 78 c HN 0.630 nan 8.230 nan 0.000 0.603 79 Q N 3.832 123.643 119.800 0.019 0.000 2.282 79 Q HA 0.356 4.695 4.340 -0.002 0.000 0.206 79 Q C 0.714 176.729 176.000 0.026 0.000 0.878 79 Q CA 0.522 56.334 55.803 0.015 0.000 0.944 79 Q CB 0.593 29.334 28.738 0.005 0.000 1.100 79 Q HN 0.999 nan 8.270 nan 0.000 0.509 80 G N -0.831 107.994 108.800 0.040 0.000 2.340 80 G HA2 0.442 4.401 3.960 -0.002 0.000 0.298 80 G HA3 0.442 4.401 3.960 -0.002 0.000 0.298 80 G C -0.649 174.285 174.900 0.056 0.000 1.498 80 G CA -0.139 44.984 45.100 0.039 0.000 0.847 80 G HN 0.348 nan 8.290 nan 0.000 0.594 81 G N -0.220 108.612 108.800 0.054 0.000 2.685 81 G HA2 0.209 4.167 3.960 -0.002 0.000 0.387 81 G HA3 0.209 4.167 3.960 -0.002 0.000 0.387 81 G C -2.333 172.624 174.900 0.095 0.000 1.324 81 G CA 0.008 45.156 45.100 0.080 0.000 0.878 81 G HN 1.175 nan 8.290 nan 0.000 0.527 82 P HA 0.271 nan 4.420 nan 0.000 0.235 82 P C 0.589 177.953 177.300 0.107 0.000 1.720 82 P CA -0.079 63.087 63.100 0.109 0.000 1.003 82 P CB -0.856 30.922 31.700 0.131 0.000 1.968 83 c N 1.596 120.247 118.600 0.085 0.000 2.657 83 c HA 0.103 4.671 4.570 -0.002 0.000 0.420 83 c C 2.412 176.535 174.090 0.055 0.000 1.323 83 c CA -0.201 56.174 56.329 0.077 0.000 1.894 83 c CB -0.561 41.985 42.510 0.060 0.000 2.681 83 c HN 0.477 nan 8.230 nan 0.000 0.613 84 R N 1.510 122.039 120.500 0.049 0.000 2.148 84 R HA -0.014 4.325 4.340 -0.002 0.000 0.227 84 R C 1.043 177.354 176.300 0.018 0.000 1.103 84 R CA 1.080 57.198 56.100 0.029 0.000 0.983 84 R CB -0.150 30.166 30.300 0.028 0.000 0.874 84 R HN 0.859 nan 8.270 nan 0.000 0.451 85 A N 1.362 124.195 122.820 0.022 0.000 2.388 85 A HA 0.085 4.403 4.320 -0.002 0.000 0.257 85 A C -0.580 177.019 177.584 0.026 0.000 1.095 85 A CA -0.436 51.611 52.037 0.018 0.000 0.791 85 A CB 0.273 19.288 19.000 0.025 0.000 1.029 85 A HN 0.141 nan 8.150 nan 0.000 0.489 86 D N 1.214 121.617 120.400 0.006 0.000 2.382 86 D HA 0.232 4.871 4.640 -0.002 0.000 0.245 86 D C -0.261 176.129 176.300 0.150 0.000 1.120 86 D CA 0.484 54.495 54.000 0.019 0.000 0.890 86 D CB 0.949 41.627 40.800 -0.203 0.000 1.201 86 D HN 0.222 nan 8.370 nan 0.000 0.433 87 I N 2.150 122.855 120.570 0.225 0.000 2.355 87 I HA 0.140 4.309 4.170 -0.002 0.000 0.288 87 I C 0.697 176.991 176.117 0.295 0.000 0.999 87 I CA -0.548 60.877 61.300 0.208 0.000 1.163 87 I CB 1.180 39.247 38.000 0.112 0.000 1.316 87 I HN 0.038 nan 8.210 nan 0.000 0.454 88 K N 5.105 125.633 120.400 0.214 0.000 2.202 88 K HA 0.553 4.871 4.320 -0.002 0.000 0.264 88 K C -0.159 176.431 176.600 -0.016 0.000 1.010 88 K CA -0.209 56.090 56.287 0.019 0.000 0.940 88 K CB 1.258 33.745 32.500 -0.021 0.000 0.983 88 K HN 0.856 nan 8.250 nan 0.000 0.475 89 c N -1.793 116.756 118.600 -0.086 0.000 3.284 89 c HA 0.830 5.398 4.570 -0.002 0.000 0.348 89 c C 0.457 174.501 174.090 -0.078 0.000 1.448 89 c CA -0.166 56.132 56.329 -0.053 0.000 1.223 89 c CB 0.313 42.814 42.510 -0.015 0.000 1.588 89 c HN 1.072 nan 8.230 nan 0.000 0.451 90 G N 1.232 109.997 108.800 -0.057 0.000 2.642 90 G HA2 0.034 3.993 3.960 -0.002 0.000 0.231 90 G HA3 0.034 3.993 3.960 -0.002 0.000 0.231 90 G C 0.869 175.736 174.900 -0.055 0.000 1.338 90 G CA 0.919 45.984 45.100 -0.058 0.000 0.883 90 G HN 2.563 nan 8.290 nan 0.000 0.570 91 S N -1.001 114.668 115.700 -0.051 0.000 2.374 91 S HA -0.233 4.235 4.470 -0.002 0.000 0.227 91 S C 2.096 176.674 174.600 -0.037 0.000 1.037 91 S CA 2.428 60.605 58.200 -0.039 0.000 1.024 91 S CB -0.452 62.729 63.200 -0.032 0.000 0.861 91 S HN 0.847 nan 8.310 nan 0.000 0.456 92 Q N 1.911 121.682 119.800 -0.048 0.000 2.234 92 Q HA 0.200 4.538 4.340 -0.002 0.000 0.206 92 Q C 1.539 177.504 176.000 -0.058 0.000 0.980 92 Q CA 1.467 57.238 55.803 -0.055 0.000 0.869 92 Q CB -0.515 28.163 28.738 -0.100 0.000 0.912 92 Q HN 0.808 nan 8.270 nan 0.000 0.436 93 A N -0.884 121.900 122.820 -0.061 0.000 2.855 93 A HA 0.586 4.904 4.320 -0.002 0.000 0.301 93 A C 0.795 178.360 177.584 -0.032 0.000 1.076 93 A CA 0.050 52.060 52.037 -0.045 0.000 1.004 93 A CB -0.484 18.486 19.000 -0.050 0.000 1.152 93 A HN 0.288 nan 8.150 nan 0.000 0.531 94 G N -0.858 107.925 108.800 -0.029 0.000 2.221 94 G HA2 0.122 4.081 3.960 -0.002 0.000 0.265 94 G HA3 0.122 4.081 3.960 -0.002 0.000 0.265 94 G C 1.471 176.354 174.900 -0.029 0.000 1.041 94 G CA 0.852 45.937 45.100 -0.025 0.000 0.807 94 G HN 2.256 nan 8.290 nan 0.000 0.502 95 G N -1.180 107.598 108.800 -0.035 0.000 2.162 95 G HA2 -0.309 3.649 3.960 -0.002 0.000 0.260 95 G HA3 -0.309 3.649 3.960 -0.002 0.000 0.260 95 G C 0.494 175.368 174.900 -0.042 0.000 0.976 95 G CA 1.192 46.268 45.100 -0.040 0.000 0.655 95 G HN 1.140 nan 8.290 nan 0.000 0.533 96 K N 0.170 120.548 120.400 -0.037 0.000 2.527 96 K HA 0.299 4.618 4.320 -0.002 0.000 0.278 96 K C 0.706 177.283 176.600 -0.039 0.000 0.981 96 K CA 0.093 56.359 56.287 -0.034 0.000 1.009 96 K CB 0.049 32.534 32.500 -0.026 0.000 0.895 96 K HN 0.334 nan 8.250 nan 0.000 0.493 97 L N 3.588 124.785 121.223 -0.042 0.000 2.325 97 L HA 0.245 4.584 4.340 -0.002 0.000 0.279 97 L C 0.139 176.991 176.870 -0.030 0.000 1.054 97 L CA -1.123 53.688 54.840 -0.050 0.000 0.804 97 L CB 1.483 43.498 42.059 -0.073 0.000 1.200 97 L HN 0.679 nan 8.230 nan 0.000 0.436 98 c N 3.542 122.130 118.600 -0.020 0.000 2.642 98 c HA 0.155 4.724 4.570 -0.002 0.000 0.420 98 c C -1.365 172.720 174.090 -0.009 0.000 1.349 98 c CA -0.847 55.479 56.329 -0.005 0.000 1.821 98 c CB -0.553 41.961 42.510 0.006 0.000 2.637 98 c HN 0.532 nan 8.230 nan 0.000 0.605 99 P HA 0.063 nan 4.420 nan 0.000 0.270 99 P C -0.177 177.124 177.300 0.003 0.000 1.223 99 P CA 0.230 63.329 63.100 -0.002 0.000 0.785 99 P CB 0.307 32.008 31.700 0.003 0.000 0.923 100 N N 0.783 119.486 118.700 0.005 0.000 2.708 100 N HA -0.199 4.540 4.740 -0.002 0.000 0.249 100 N C -0.121 175.403 175.510 0.024 0.000 1.097 100 N CA 1.044 54.101 53.050 0.011 0.000 0.710 100 N CB -2.035 36.457 38.487 0.007 0.000 1.032 100 N HN 0.519 nan 8.380 nan 0.000 0.551 101 N N -2.223 116.500 118.700 0.038 0.000 2.714 101 N HA -0.219 4.520 4.740 -0.002 0.000 0.250 101 N C -0.470 175.073 175.510 0.057 0.000 1.117 101 N CA 0.782 53.878 53.050 0.077 0.000 0.719 101 N CB -0.763 37.796 38.487 0.120 0.000 1.081 101 N HN 0.401 nan 8.380 nan 0.000 0.557 102 L N 0.526 121.762 121.223 0.021 0.000 2.452 102 L HA 0.119 4.458 4.340 -0.002 0.000 0.267 102 L C 1.101 177.984 176.870 0.021 0.000 1.188 102 L CA 0.105 54.944 54.840 -0.001 0.000 0.821 102 L CB 0.661 42.701 42.059 -0.033 0.000 1.102 102 L HN 0.175 nan 8.230 nan 0.000 0.470 103 c N 1.820 120.439 118.600 0.031 0.000 2.452 103 c HA 0.195 4.764 4.570 -0.002 0.000 0.379 103 c C 0.749 174.904 174.090 0.109 0.000 1.275 103 c CA -1.045 55.331 56.329 0.078 0.000 2.056 103 c CB 0.519 43.103 42.510 0.122 0.000 2.506 103 c HN 0.819 nan 8.230 nan 0.000 0.560 104 c N 5.360 124.010 118.600 0.084 0.000 2.281 104 c HA 0.476 5.044 4.570 -0.002 0.000 0.336 104 c C 1.128 175.267 174.090 0.081 0.000 1.217 104 c CA -0.229 56.153 56.329 0.088 0.000 1.730 104 c CB -1.465 41.056 42.510 0.019 0.000 2.338 104 c HN 1.097 nan 8.230 nan 0.000 0.521 105 S N 4.833 120.629 115.700 0.160 0.000 2.580 105 S HA -0.004 4.465 4.470 -0.002 0.000 0.261 105 S C 1.153 175.646 174.600 -0.179 0.000 1.366 105 S CA 0.263 58.459 58.200 -0.008 0.000 0.996 105 S CB 0.514 63.712 63.200 -0.003 0.000 0.902 105 S HN 0.888 nan 8.310 nan 0.000 0.566 106 Q N -0.072 119.460 119.800 -0.447 0.000 2.291 106 Q HA -0.092 4.247 4.340 -0.002 0.000 0.206 106 Q C 1.232 176.954 176.000 -0.462 0.000 0.976 106 Q CA 1.360 56.809 55.803 -0.589 0.000 0.875 106 Q CB -0.538 27.607 28.738 -0.987 0.000 0.927 106 Q HN 0.926 nan 8.270 nan 0.000 0.450 107 W N 0.854 122.147 121.300 -0.011 0.000 3.047 107 W HA 0.287 4.946 4.660 -0.002 0.000 0.250 107 W C 0.736 177.172 176.519 -0.138 0.000 1.314 107 W CA -0.052 57.289 57.345 -0.006 0.000 1.540 107 W CB 0.493 30.005 29.460 0.085 0.000 1.127 107 W HN 0.337 nan 8.180 nan 0.000 0.679 108 G N -0.056 108.712 108.800 -0.053 0.000 2.215 108 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.198 108 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.198 108 G C -0.958 173.605 174.900 -0.561 0.000 1.047 108 G CA -0.678 44.249 45.100 -0.289 0.000 0.747 108 G HN 0.205 nan 8.290 nan 0.000 0.495 109 Y N -1.243 119.168 120.300 0.185 0.000 2.524 109 Y HA 0.591 5.140 4.550 -0.002 0.000 0.347 109 Y C 0.773 176.833 175.900 0.267 0.000 1.005 109 Y CA -1.322 56.908 58.100 0.217 0.000 1.025 109 Y CB 1.386 40.012 38.460 0.277 0.000 1.275 109 Y HN 0.296 nan 8.280 nan 0.000 0.460 110 c N 2.258 121.038 118.600 0.301 0.000 2.514 110 c HA 0.848 5.417 4.570 -0.002 0.000 0.392 110 c C 0.901 174.858 174.090 -0.222 0.000 1.294 110 c CA 0.076 56.461 56.329 0.093 0.000 1.957 110 c CB -0.648 41.888 42.510 0.044 0.000 2.541 110 c HN 1.000 nan 8.230 nan 0.000 0.569 111 G N 2.376 110.831 108.800 -0.574 0.000 2.490 111 G HA2 0.667 4.625 3.960 -0.002 0.000 0.308 111 G HA3 0.667 4.625 3.960 -0.002 0.000 0.308 111 G C -2.019 172.473 174.900 -0.681 0.000 1.286 111 G CA -0.507 43.824 45.100 -1.283 0.000 0.825 111 G HN 0.605 nan 8.290 nan 0.000 0.479 112 L N -0.442 120.467 121.223 -0.523 0.000 2.466 112 L HA 0.776 5.115 4.340 -0.002 0.000 0.258 112 L C 0.303 177.229 176.870 0.092 0.000 0.973 112 L CA 0.077 54.867 54.840 -0.082 0.000 0.826 112 L CB 2.435 44.458 42.059 -0.060 0.000 1.372 112 L HN 1.809 nan 8.230 nan 0.000 0.409 113 G N 0.189 109.094 108.800 0.175 0.000 2.355 113 G HA2 -0.046 3.913 3.960 -0.002 0.000 0.619 113 G HA3 -0.046 3.913 3.960 -0.002 0.000 0.619 113 G C 0.320 175.340 174.900 0.199 0.000 1.337 113 G CA -0.152 45.064 45.100 0.193 0.000 0.993 113 G HN 0.759 nan 8.290 nan 0.000 0.599 114 S N -0.792 114.983 115.700 0.125 0.000 2.419 114 S HA -0.105 4.364 4.470 -0.002 0.000 0.235 114 S C 1.588 176.215 174.600 0.046 0.000 1.019 114 S CA 2.142 60.388 58.200 0.076 0.000 0.982 114 S CB -0.152 63.075 63.200 0.045 0.000 0.789 114 S HN 0.684 nan 8.310 nan 0.000 0.490 115 E N 0.228 120.446 120.200 0.031 0.000 2.347 115 E HA 0.132 4.480 4.350 -0.002 0.000 0.196 115 E C 0.926 177.294 176.600 -0.387 0.000 1.008 115 E CA 0.870 57.151 56.400 -0.198 0.000 0.852 115 E CB -0.170 29.321 29.700 -0.348 0.000 0.783 115 E HN 0.733 nan 8.360 nan 0.000 0.505 116 F N -2.189 117.778 119.950 0.028 0.000 2.577 116 F HA 0.108 4.634 4.527 -0.003 0.000 0.276 116 F C 1.730 177.526 175.800 -0.006 0.000 1.032 116 F CA -0.095 57.916 58.000 0.019 0.000 1.297 116 F CB 0.050 39.075 39.000 0.042 0.000 1.061 116 F HN 0.008 nan 8.300 nan 0.000 0.680 117 c N 0.341 119.064 118.600 0.205 0.000 2.563 117 c HA 0.331 4.900 4.570 -0.002 0.000 0.268 117 c C 2.125 176.244 174.090 0.047 0.000 1.365 117 c CA 0.178 56.572 56.329 0.107 0.000 1.754 117 c CB -1.604 40.965 42.510 0.099 0.000 1.932 117 c HN 0.470 nan 8.230 nan 0.000 0.536 118 G N 0.080 108.897 108.800 0.028 0.000 2.529 118 G HA2 0.132 4.090 3.960 -0.002 0.000 0.234 118 G HA3 0.132 4.090 3.960 -0.002 0.000 0.234 118 G C 0.007 174.885 174.900 -0.037 0.000 1.527 118 G CA -0.167 44.932 45.100 -0.002 0.000 1.062 118 G HN 0.400 nan 8.290 nan 0.000 0.558 119 E N 0.694 120.864 120.200 -0.049 0.000 2.820 119 E HA 0.119 4.468 4.350 -0.002 0.000 0.251 119 E C 1.229 177.747 176.600 -0.136 0.000 0.944 119 E CA 1.254 57.611 56.400 -0.073 0.000 0.955 119 E CB -0.207 29.459 29.700 -0.057 0.000 0.904 119 E HN 1.210 nan 8.360 nan 0.000 0.513 120 G N 3.534 112.254 108.800 -0.133 0.000 2.199 120 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.254 120 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.254 120 G C 0.622 175.419 174.900 -0.172 0.000 0.982 120 G CA 0.045 45.029 45.100 -0.194 0.000 0.632 120 G HN 0.813 nan 8.290 nan 0.000 0.529 121 c N 1.240 119.774 118.600 -0.111 0.000 2.465 121 c HA 0.336 4.905 4.570 -0.002 0.000 0.402 121 c C 2.004 176.062 174.090 -0.053 0.000 1.448 121 c CA 1.408 57.701 56.329 -0.059 0.000 1.589 121 c CB -0.017 42.487 42.510 -0.010 0.000 2.535 121 c HN 0.649 nan 8.230 nan 0.000 0.600 122 Q N 2.496 122.268 119.800 -0.047 0.000 2.391 122 Q HA 0.160 4.499 4.340 -0.002 0.000 0.211 122 Q C 0.075 176.051 176.000 -0.039 0.000 0.908 122 Q CA 0.656 56.429 55.803 -0.050 0.000 0.920 122 Q CB 0.201 28.904 28.738 -0.059 0.000 1.056 122 Q HN 0.980 nan 8.270 nan 0.000 0.523 123 N N -2.205 116.482 118.700 -0.023 0.000 3.348 123 N HA 0.446 5.185 4.740 -0.002 0.000 0.233 123 N C -0.232 175.281 175.510 0.004 0.000 1.440 123 N CA -0.132 52.895 53.050 -0.039 0.000 0.887 123 N CB 0.473 38.913 38.487 -0.078 0.000 1.410 123 N HN 0.067 nan 8.380 nan 0.000 0.502 124 G N -0.340 108.460 108.800 -0.000 0.000 2.584 124 G HA2 0.292 4.251 3.960 -0.002 0.000 0.229 124 G HA3 0.292 4.251 3.960 -0.002 0.000 0.229 124 G C -0.060 174.988 174.900 0.246 0.000 1.320 124 G CA 0.287 45.455 45.100 0.112 0.000 0.891 124 G HN 1.747 nan 8.290 nan 0.000 0.573 125 A N -0.433 122.489 122.820 0.171 0.000 3.029 125 A HA 0.482 4.801 4.320 -0.002 0.000 0.251 125 A C 1.049 178.668 177.584 0.058 0.000 1.749 125 A CA 0.855 52.947 52.037 0.091 0.000 1.386 125 A CB -1.329 17.690 19.000 0.032 0.000 1.043 125 A HN 1.546 nan 8.150 nan 0.000 0.638 126 c N 0.294 118.937 118.600 0.072 0.000 2.653 126 c HA 0.154 4.723 4.570 -0.002 0.000 0.421 126 c C 1.971 176.077 174.090 0.027 0.000 1.334 126 c CA -0.017 56.340 56.329 0.047 0.000 1.885 126 c CB 0.213 42.746 42.510 0.038 0.000 2.645 126 c HN 0.756 nan 8.230 nan 0.000 0.601 127 S N 0.706 116.422 115.700 0.026 0.000 2.515 127 S HA -0.062 4.406 4.470 -0.002 0.000 0.231 127 S C 1.010 175.621 174.600 0.019 0.000 0.987 127 S CA 0.561 58.773 58.200 0.021 0.000 0.936 127 S CB -0.402 62.814 63.200 0.026 0.000 0.766 127 S HN 0.986 nan 8.310 nan 0.000 0.528 128 T N 1.292 115.854 114.554 0.014 0.000 2.752 128 T HA 0.193 4.542 4.350 -0.002 0.000 0.295 128 T C -0.478 174.232 174.700 0.016 0.000 0.923 128 T CA -0.591 61.516 62.100 0.012 0.000 1.112 128 T CB 0.656 69.525 68.868 0.001 0.000 0.884 128 T HN -0.161 nan 8.240 nan 0.000 0.525 129 D N 3.295 123.711 120.400 0.026 0.000 2.608 129 D HA 0.112 4.751 4.640 -0.002 0.000 0.224 129 D C 0.182 176.498 176.300 0.026 0.000 1.123 129 D CA -0.133 53.887 54.000 0.035 0.000 1.030 129 D CB 0.093 40.932 40.800 0.065 0.000 1.093 129 D HN 0.517 nan 8.370 nan 0.000 0.497 130 K N 3.075 123.481 120.400 0.012 0.000 2.412 130 K HA 0.121 4.439 4.320 -0.002 0.000 0.284 130 K C -2.068 174.529 176.600 -0.004 0.000 1.046 130 K CA -1.176 55.113 56.287 0.004 0.000 0.999 130 K CB 0.821 33.320 32.500 -0.001 0.000 0.941 130 K HN 0.279 nan 8.250 nan 0.000 0.474 131 P HA 0.074 nan 4.420 nan 0.000 0.275 131 P C -0.399 176.885 177.300 -0.027 0.000 1.228 131 P CA -0.557 62.534 63.100 -0.016 0.000 0.786 131 P CB 0.631 32.333 31.700 0.002 0.000 0.927 132 c N -0.465 118.107 118.600 -0.047 0.000 2.913 132 c HA 1.000 5.569 4.570 -0.002 0.000 0.322 132 c C 0.616 174.680 174.090 -0.044 0.000 1.292 132 c CA 0.319 56.622 56.329 -0.044 0.000 1.649 132 c CB 0.839 43.318 42.510 -0.052 0.000 2.139 132 c HN 0.978 nan 8.230 nan 0.000 0.475 133 G N 1.864 110.644 108.800 -0.033 0.000 2.548 133 G HA2 -0.032 3.926 3.960 -0.002 0.000 0.208 133 G HA3 -0.032 3.926 3.960 -0.002 0.000 0.208 133 G C 0.114 175.004 174.900 -0.016 0.000 1.308 133 G CA 0.524 45.607 45.100 -0.028 0.000 0.924 133 G HN 1.458 nan 8.290 nan 0.000 0.540 134 K N -0.250 120.144 120.400 -0.011 0.000 2.152 134 K HA 0.053 4.372 4.320 -0.002 0.000 0.206 134 K C 1.520 178.119 176.600 -0.000 0.000 1.048 134 K CA 2.410 58.695 56.287 -0.004 0.000 0.933 134 K CB -0.245 32.255 32.500 -0.000 0.000 0.721 134 K HN 0.330 nan 8.250 nan 0.000 0.447 135 D N 0.362 120.762 120.400 0.001 0.000 2.348 135 D HA 0.054 4.693 4.640 -0.002 0.000 0.216 135 D C -0.005 176.297 176.300 0.003 0.000 0.970 135 D CA 1.124 55.128 54.000 0.006 0.000 0.889 135 D CB 0.250 41.059 40.800 0.014 0.000 0.912 135 D HN 0.429 nan 8.370 nan 0.000 0.524 136 A N -0.719 122.099 122.820 -0.003 0.000 3.253 136 A HA 0.583 4.901 4.320 -0.002 0.000 0.290 136 A C 1.190 178.769 177.584 -0.007 0.000 0.950 136 A CA -0.010 52.024 52.037 -0.005 0.000 0.986 136 A CB -0.211 18.783 19.000 -0.009 0.000 1.104 136 A HN 0.076 nan 8.150 nan 0.000 0.481 137 G N -0.507 108.290 108.800 -0.005 0.000 2.180 137 G HA2 0.056 4.015 3.960 -0.002 0.000 0.263 137 G HA3 0.056 4.015 3.960 -0.002 0.000 0.263 137 G C 1.629 176.524 174.900 -0.009 0.000 0.989 137 G CA 1.137 46.233 45.100 -0.006 0.000 0.692 137 G HN 2.393 nan 8.290 nan 0.000 0.526 138 G N -1.007 107.787 108.800 -0.010 0.000 2.179 138 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.260 138 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.260 138 G C 0.516 175.407 174.900 -0.015 0.000 0.977 138 G CA 1.186 46.279 45.100 -0.012 0.000 0.641 138 G HN 2.082 nan 8.290 nan 0.000 0.533 139 R N -0.030 120.460 120.500 -0.017 0.000 2.537 139 R HA 0.527 4.866 4.340 -0.002 0.000 0.280 139 R C 0.685 176.971 176.300 -0.023 0.000 1.058 139 R CA -0.047 56.041 56.100 -0.020 0.000 1.057 139 R CB 0.944 31.233 30.300 -0.019 0.000 0.973 139 R HN 0.900 nan 8.270 nan 0.000 0.438 140 V N 1.145 121.044 119.914 -0.025 0.000 2.973 140 V HA 0.433 4.552 4.120 -0.002 0.000 0.314 140 V C 0.388 176.465 176.094 -0.029 0.000 1.066 140 V CA -1.169 61.115 62.300 -0.027 0.000 1.021 140 V CB 1.073 32.879 31.823 -0.028 0.000 1.076 140 V HN 0.953 nan 8.190 nan 0.000 0.462 141 c N 2.423 121.009 118.600 -0.023 0.000 2.633 141 c HA 0.566 5.135 4.570 -0.002 0.000 0.345 141 c C 1.316 175.369 174.090 -0.062 0.000 1.384 141 c CA 0.365 56.687 56.329 -0.012 0.000 2.418 141 c CB 0.382 42.920 42.510 0.046 0.000 2.425 141 c HN 1.191 nan 8.230 nan 0.000 0.705 142 T N -0.950 113.546 114.554 -0.096 0.000 2.918 142 T HA 0.355 4.704 4.350 -0.002 0.000 0.283 142 T C 0.048 174.453 174.700 -0.491 0.000 1.001 142 T CA -0.338 61.634 62.100 -0.213 0.000 1.041 142 T CB 0.272 69.034 68.868 -0.177 0.000 1.028 142 T HN 0.761 nan 8.240 nan 0.000 0.511 143 N N 0.325 118.742 118.700 -0.472 0.000 2.741 143 N HA -0.207 4.532 4.740 -0.002 0.000 0.250 143 N C 0.151 175.372 175.510 -0.482 0.000 1.115 143 N CA 0.820 53.497 53.050 -0.622 0.000 0.724 143 N CB -1.998 35.751 38.487 -1.230 0.000 1.090 143 N HN 0.894 nan 8.380 nan 0.000 0.558 144 N N -1.571 116.976 118.700 -0.256 0.000 2.696 144 N HA -0.245 4.493 4.740 -0.002 0.000 0.249 144 N C -1.052 174.464 175.510 0.010 0.000 1.090 144 N CA 0.911 53.901 53.050 -0.099 0.000 0.716 144 N CB -0.710 37.740 38.487 -0.062 0.000 1.020 144 N HN 0.455 nan 8.380 nan 0.000 0.548 145 Y N -0.443 119.820 120.300 -0.061 0.000 2.480 145 Y HA 0.141 4.690 4.550 -0.001 0.000 0.338 145 Y C 1.383 177.238 175.900 -0.075 0.000 1.220 145 Y CA -1.300 56.750 58.100 -0.084 0.000 1.430 145 Y CB 0.365 38.753 38.460 -0.121 0.000 1.311 145 Y HN 0.071 nan 8.280 nan 0.000 0.575 146 c N 2.378 121.032 118.600 0.090 0.000 2.593 146 c HA 0.198 4.767 4.570 -0.002 0.000 0.409 146 c C 0.724 174.822 174.090 0.013 0.000 1.304 146 c CA -1.198 55.161 56.329 0.049 0.000 2.007 146 c CB -0.472 42.085 42.510 0.078 0.000 2.614 146 c HN 0.902 nan 8.230 nan 0.000 0.585 147 c N 5.817 124.409 118.600 -0.012 0.000 2.281 147 c HA 0.503 5.072 4.570 -0.002 0.000 0.336 147 c C 1.042 175.068 174.090 -0.108 0.000 1.217 147 c CA -0.320 55.968 56.329 -0.068 0.000 1.730 147 c CB -1.519 40.956 42.510 -0.060 0.000 2.338 147 c HN 1.074 nan 8.230 nan 0.000 0.521 148 S N 5.001 120.559 115.700 -0.237 0.000 2.606 148 S HA 0.124 4.592 4.470 -0.002 0.000 0.257 148 S C 1.296 175.752 174.600 -0.240 0.000 1.327 148 S CA -0.244 57.749 58.200 -0.346 0.000 0.984 148 S CB 0.571 63.156 63.200 -1.026 0.000 0.941 148 S HN 0.915 nan 8.310 nan 0.000 0.576 149 K N 0.128 120.493 120.400 -0.059 0.000 2.113 149 K HA -0.158 4.160 4.320 -0.002 0.000 0.208 149 K C 1.562 178.222 176.600 0.101 0.000 1.047 149 K CA 1.796 58.117 56.287 0.056 0.000 0.928 149 K CB -0.326 32.259 32.500 0.140 0.000 0.716 149 K HN 0.918 nan 8.250 nan 0.000 0.446 150 W N -0.021 121.274 121.300 -0.008 0.000 3.405 150 W HA 0.346 5.005 4.660 -0.001 0.000 0.300 150 W C 0.422 176.953 176.519 0.021 0.000 1.286 150 W CA 0.041 57.385 57.345 -0.002 0.000 1.762 150 W CB -0.397 29.052 29.460 -0.020 0.000 1.087 150 W HN 0.178 nan 8.180 nan 0.000 0.703 151 G N 1.478 110.098 108.800 -0.300 0.000 2.256 151 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.272 151 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.272 151 G C -0.141 174.573 174.900 -0.311 0.000 1.076 151 G CA 0.254 45.210 45.100 -0.240 0.000 0.882 151 G HN 0.357 nan 8.290 nan 0.000 0.497 152 S N -1.377 113.974 115.700 -0.581 0.000 2.536 152 S HA 0.646 5.115 4.470 -0.002 0.000 0.298 152 S C 0.429 174.902 174.600 -0.212 0.000 1.083 152 S CA -0.446 57.566 58.200 -0.314 0.000 0.995 152 S CB 1.734 64.824 63.200 -0.183 0.000 1.058 152 S HN 0.591 nan 8.310 nan 0.000 0.488 153 c N 2.450 120.966 118.600 -0.139 0.000 2.536 153 c HA 0.894 5.463 4.570 -0.002 0.000 0.396 153 c C 1.137 174.916 174.090 -0.517 0.000 1.279 153 c CA -0.077 56.145 56.329 -0.178 0.000 2.148 153 c CB -0.220 42.261 42.510 -0.048 0.000 2.584 153 c HN 1.056 nan 8.230 nan 0.000 0.579 154 G N 1.792 110.169 108.800 -0.705 0.000 2.427 154 G HA2 0.623 4.581 3.960 -0.002 0.000 0.306 154 G HA3 0.623 4.581 3.960 -0.002 0.000 0.306 154 G C -1.887 172.590 174.900 -0.705 0.000 1.280 154 G CA -0.462 43.876 45.100 -1.270 0.000 0.837 154 G HN 0.607 nan 8.290 nan 0.000 0.482 155 I N 0.049 120.299 120.570 -0.535 0.000 2.692 155 I HA 0.693 4.861 4.170 -0.002 0.000 0.293 155 I C 0.284 176.447 176.117 0.076 0.000 1.200 155 I CA 0.096 61.323 61.300 -0.123 0.000 1.036 155 I CB 2.309 40.230 38.000 -0.132 0.000 1.258 155 I HN 1.594 nan 8.210 nan 0.000 0.421 156 G N 5.763 114.656 108.800 0.154 0.000 2.353 156 G HA2 0.035 3.993 3.960 -0.002 0.000 0.424 156 G HA3 0.035 3.993 3.960 -0.002 0.000 0.424 156 G C -2.878 172.123 174.900 0.168 0.000 1.320 156 G CA -0.544 44.655 45.100 0.165 0.000 0.995 156 G HN 0.356 nan 8.290 nan 0.000 0.580 157 P HA -0.005 nan 4.420 nan 0.000 0.217 157 P C 1.925 179.267 177.300 0.069 0.000 1.151 157 P CA 2.004 65.148 63.100 0.073 0.000 0.828 157 P CB -0.173 31.555 31.700 0.046 0.000 0.788 158 G N -1.044 107.786 108.800 0.049 0.000 2.432 158 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.219 158 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.219 158 G C 1.231 176.103 174.900 -0.047 0.000 1.135 158 G CA 0.527 45.615 45.100 -0.020 0.000 0.767 158 G HN 0.238 nan 8.290 nan 0.000 0.550 159 Y N -0.597 119.775 120.300 0.119 0.000 2.347 159 Y HA 0.122 4.671 4.550 -0.003 0.000 0.294 159 Y C 2.684 178.575 175.900 -0.015 0.000 1.117 159 Y CA 0.345 58.438 58.100 -0.012 0.000 1.184 159 Y CB -0.105 38.317 38.460 -0.064 0.000 1.047 159 Y HN 0.175 nan 8.280 nan 0.000 0.546 160 c N -0.229 118.464 118.600 0.156 0.000 2.799 160 c HA 0.405 4.973 4.570 -0.002 0.000 0.267 160 c C 1.937 176.064 174.090 0.061 0.000 1.257 160 c CA 0.036 56.421 56.329 0.093 0.000 1.702 160 c CB -1.375 41.188 42.510 0.089 0.000 1.934 160 c HN 0.565 nan 8.230 nan 0.000 0.594 161 G N 0.477 109.313 108.800 0.060 0.000 2.783 161 G HA2 0.476 4.434 3.960 -0.002 0.000 0.182 161 G HA3 0.476 4.434 3.960 -0.002 0.000 0.182 161 G C 0.140 175.064 174.900 0.039 0.000 1.516 161 G CA 0.354 45.481 45.100 0.044 0.000 1.079 161 G HN 0.519 nan 8.290 nan 0.000 0.573 162 A N -1.290 121.551 122.820 0.036 0.000 2.545 162 A HA 0.484 4.803 4.320 -0.002 0.000 0.253 162 A C 1.437 179.046 177.584 0.042 0.000 1.074 162 A CA 1.285 53.342 52.037 0.033 0.000 0.760 162 A CB -0.835 18.182 19.000 0.028 0.000 1.005 162 A HN 2.452 nan 8.150 nan 0.000 0.506 163 G N 0.833 109.653 108.800 0.034 0.000 2.157 163 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.239 163 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.239 163 G C 0.584 175.497 174.900 0.022 0.000 0.982 163 G CA 0.146 45.266 45.100 0.035 0.000 0.650 163 G HN 1.754 nan 8.290 nan 0.000 0.527 164 c N 0.998 119.609 118.600 0.019 0.000 2.633 164 c HA 0.492 5.060 4.570 -0.002 0.000 0.415 164 c C 1.931 176.021 174.090 0.001 0.000 1.393 164 c CA 0.923 57.256 56.329 0.007 0.000 1.700 164 c CB 0.087 42.609 42.510 0.021 0.000 2.541 164 c HN 0.635 nan 8.230 nan 0.000 0.603 165 Q N 2.901 122.693 119.800 -0.013 0.000 2.373 165 Q HA 0.169 4.507 4.340 -0.002 0.000 0.210 165 Q C 0.702 176.696 176.000 -0.010 0.000 0.913 165 Q CA 0.738 56.534 55.803 -0.012 0.000 0.911 165 Q CB 0.267 28.992 28.738 -0.021 0.000 1.040 165 Q HN 0.927 nan 8.270 nan 0.000 0.521 166 S N -2.033 113.661 115.700 -0.010 0.000 2.636 166 S HA 0.719 5.188 4.470 -0.002 0.000 0.266 166 S C -0.084 174.515 174.600 -0.000 0.000 1.147 166 S CA -0.471 57.725 58.200 -0.007 0.000 0.815 166 S CB 1.462 64.653 63.200 -0.014 0.000 1.119 166 S HN 0.458 nan 8.310 nan 0.000 0.470 167 G N 0.071 108.872 108.800 0.000 0.000 2.451 167 G HA2 0.324 4.282 3.960 -0.002 0.000 0.208 167 G HA3 0.324 4.282 3.960 -0.002 0.000 0.208 167 G C 0.299 175.209 174.900 0.016 0.000 1.248 167 G CA -0.002 45.104 45.100 0.010 0.000 0.989 167 G HN 2.043 nan 8.290 nan 0.000 0.559 168 G N -0.234 108.585 108.800 0.031 0.000 3.541 168 G HA2 0.440 4.399 3.960 -0.002 0.000 0.253 168 G HA3 0.440 4.399 3.960 -0.002 0.000 0.253 168 G C 0.655 175.574 174.900 0.033 0.000 1.017 168 G CA 0.697 45.815 45.100 0.030 0.000 1.832 168 G HN 1.078 nan 8.290 nan 0.000 0.649 169 c N 1.362 119.977 118.600 0.026 0.000 2.653 169 c HA 0.102 4.671 4.570 -0.002 0.000 0.421 169 c C 0.550 174.655 174.090 0.025 0.000 1.334 169 c CA -1.019 55.327 56.329 0.027 0.000 1.885 169 c CB 0.202 42.723 42.510 0.019 0.000 2.645 169 c HN 0.563 nan 8.230 nan 0.000 0.601 170 D N 1.583 122.000 120.400 0.028 0.000 2.414 170 D HA 0.360 4.998 4.640 -0.002 0.000 0.242 170 D C 0.570 176.881 176.300 0.018 0.000 1.129 170 D CA 0.610 54.624 54.000 0.023 0.000 0.885 170 D CB 0.773 41.589 40.800 0.027 0.000 1.198 170 D HN 0.763 nan 8.370 nan 0.000 0.437 171 G N 0.000 108.808 108.800 0.014 0.000 5.446 171 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 171 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 171 G CA 0.000 45.106 45.100 0.011 0.000 0.502 171 G HN 0.000 nan 8.290 nan 0.000 0.925