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 2x3t_1_D DATA FIRST_RESID 2 DATA SEQUENCE RcGEQGSNME cPNNLccSQY GYcGMGGDYc GKGcQNGAcW TSKRcGSQAG DATA SEQUENCE GATcTNNQcc SQYGYcGFGA EYcGAGcQGG PcRADIKcGS QAGGKLcPNN DATA SEQUENCE LccSQWGFcG LGSEFcGGGc QSGAcSTDKP cGKDAGGRVc TNNYccSKWG DATA SEQUENCE ScGIGPGYcG AGcQSGGcDG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.223 176.300 -0.128 0.000 0.893 2 R CA 0.000 55.969 56.100 -0.218 0.000 0.921 2 R CB 0.000 30.119 30.300 -0.301 0.000 0.687 3 c N -1.683 116.839 118.600 -0.130 0.000 3.090 3 c HA 0.991 5.561 4.570 -0.000 0.000 0.305 3 c C 1.301 175.361 174.090 -0.049 0.000 1.292 3 c CA 0.723 57.015 56.329 -0.061 0.000 1.482 3 c CB 1.070 43.564 42.510 -0.026 0.000 1.897 3 c HN 3.066 nan 8.230 nan 0.000 0.469 4 G N 1.436 110.219 108.800 -0.028 0.000 2.528 4 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.262 4 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.262 4 G C 0.673 175.557 174.900 -0.028 0.000 1.200 4 G CA 0.954 46.040 45.100 -0.022 0.000 0.951 4 G HN 1.345 nan 8.290 nan 0.000 0.566 5 E N -0.358 119.826 120.200 -0.028 0.000 2.130 5 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 5 E C 2.408 178.990 176.600 -0.031 0.000 0.998 5 E CA 2.050 58.433 56.400 -0.027 0.000 0.806 5 E CB -0.110 29.573 29.700 -0.029 0.000 0.738 5 E HN 0.486 nan 8.360 nan 0.000 0.459 6 Q N -1.226 118.548 119.800 -0.043 0.000 2.482 6 Q HA 0.106 4.446 4.340 -0.000 0.000 0.209 6 Q C 0.414 176.377 176.000 -0.061 0.000 0.961 6 Q CA 0.910 56.681 55.803 -0.054 0.000 0.945 6 Q CB 1.115 29.803 28.738 -0.082 0.000 1.012 6 Q HN 0.214 nan 8.270 nan 0.000 0.515 7 G N -1.162 107.607 108.800 -0.051 0.000 4.613 7 G HA2 0.301 4.261 3.960 -0.000 0.000 0.232 7 G HA3 0.301 4.261 3.960 -0.000 0.000 0.232 7 G C -0.465 174.419 174.900 -0.027 0.000 0.947 7 G CA -0.433 44.640 45.100 -0.045 0.000 0.715 7 G HN -0.037 nan 8.290 nan 0.000 0.518 8 S N 0.915 116.604 115.700 -0.019 0.000 3.581 8 S HA -0.234 4.236 4.470 -0.000 0.000 0.354 8 S C 0.984 175.579 174.600 -0.008 0.000 1.059 8 S CA 0.817 59.011 58.200 -0.010 0.000 1.060 8 S CB -1.297 61.901 63.200 -0.005 0.000 0.908 8 S HN 1.029 nan 8.310 nan 0.000 0.475 9 N N -1.798 116.895 118.700 -0.012 0.000 2.758 9 N HA -0.170 4.569 4.740 -0.000 0.000 0.248 9 N C -0.202 175.304 175.510 -0.007 0.000 1.076 9 N CA 1.327 54.371 53.050 -0.009 0.000 0.696 9 N CB -1.042 37.442 38.487 -0.005 0.000 0.979 9 N HN 0.635 nan 8.380 nan 0.000 0.550 10 M N 0.723 120.316 119.600 -0.011 0.000 2.241 10 M HA 0.185 4.664 4.480 -0.000 0.000 0.335 10 M C 0.427 176.725 176.300 -0.004 0.000 1.122 10 M CA 0.569 55.864 55.300 -0.008 0.000 1.164 10 M CB 0.582 33.173 32.600 -0.015 0.000 1.459 10 M HN 0.067 nan 8.290 nan 0.000 0.461 11 E N 1.330 121.532 120.200 0.002 0.000 2.187 11 E HA 0.362 4.712 4.350 -0.000 0.000 0.268 11 E C -1.154 175.452 176.600 0.009 0.000 0.896 11 E CA -0.821 55.584 56.400 0.009 0.000 0.766 11 E CB 1.150 30.859 29.700 0.015 0.000 1.142 11 E HN 0.674 nan 8.360 nan 0.000 0.408 12 c N 4.511 123.118 118.600 0.012 0.000 2.679 12 c HA 0.181 4.751 4.570 -0.000 0.000 0.417 12 c C -1.574 172.521 174.090 0.008 0.000 1.302 12 c CA -1.250 55.083 56.329 0.008 0.000 1.973 12 c CB -1.035 41.478 42.510 0.006 0.000 2.715 12 c HN 0.571 nan 8.230 nan 0.000 0.628 13 P HA 0.057 nan 4.420 nan 0.000 0.269 13 P C -0.171 177.129 177.300 -0.001 0.000 1.215 13 P CA 0.296 63.396 63.100 -0.000 0.000 0.780 13 P CB 0.296 31.993 31.700 -0.005 0.000 0.898 14 N N 1.414 120.112 118.700 -0.003 0.000 2.716 14 N HA -0.218 4.522 4.740 -0.000 0.000 0.250 14 N C -0.143 175.371 175.510 0.006 0.000 1.033 14 N CA 0.825 53.870 53.050 -0.007 0.000 0.727 14 N CB -1.870 36.608 38.487 -0.014 0.000 0.950 14 N HN 0.566 nan 8.380 nan 0.000 0.541 15 N N -1.673 117.041 118.700 0.024 0.000 2.714 15 N HA -0.209 4.531 4.740 -0.000 0.000 0.250 15 N C -0.034 175.497 175.510 0.035 0.000 1.117 15 N CA 0.806 53.886 53.050 0.049 0.000 0.719 15 N CB -1.190 37.341 38.487 0.074 0.000 1.081 15 N HN 0.538 nan 8.380 nan 0.000 0.557 16 L N 0.340 121.570 121.223 0.012 0.000 2.467 16 L HA 0.063 4.403 4.340 -0.000 0.000 0.270 16 L C 0.954 177.827 176.870 0.005 0.000 1.205 16 L CA 0.021 54.855 54.840 -0.010 0.000 0.828 16 L CB 0.495 42.529 42.059 -0.041 0.000 1.101 16 L HN 0.159 nan 8.230 nan 0.000 0.479 17 c N 1.828 120.427 118.600 -0.002 0.000 2.435 17 c HA 0.196 4.766 4.570 -0.000 0.000 0.375 17 c C 0.549 174.693 174.090 0.090 0.000 1.281 17 c CA -1.019 55.330 56.329 0.034 0.000 1.963 17 c CB 0.257 42.780 42.510 0.022 0.000 2.490 17 c HN 0.778 nan 8.230 nan 0.000 0.557 18 c N 4.720 123.369 118.600 0.083 0.000 2.246 18 c HA 0.523 5.093 4.570 -0.000 0.000 0.329 18 c C 0.920 175.074 174.090 0.107 0.000 1.221 18 c CA 0.208 56.606 56.329 0.115 0.000 1.697 18 c CB -0.898 41.645 42.510 0.056 0.000 2.312 18 c HN 1.023 nan 8.230 nan 0.000 0.509 19 S N 2.985 118.792 115.700 0.178 0.000 2.652 19 S HA 0.390 4.860 4.470 -0.000 0.000 0.267 19 S C 1.579 176.175 174.600 -0.005 0.000 1.201 19 S CA 0.708 58.945 58.200 0.061 0.000 0.996 19 S CB 0.934 64.141 63.200 0.011 0.000 1.054 19 S HN 1.023 nan 8.310 nan 0.000 0.561 20 Q N -0.327 119.377 119.800 -0.160 0.000 2.181 20 Q HA -0.115 4.225 4.340 -0.000 0.000 0.205 20 Q C 1.321 177.137 176.000 -0.306 0.000 0.980 20 Q CA 2.245 57.856 55.803 -0.319 0.000 0.862 20 Q CB -1.299 27.105 28.738 -0.555 0.000 0.905 20 Q HN 0.901 nan 8.270 nan 0.000 0.429 21 Y N -0.458 119.877 120.300 0.058 0.000 2.471 21 Y HA 0.414 4.964 4.550 -0.000 0.000 0.286 21 Y C 1.783 177.777 175.900 0.156 0.000 1.188 21 Y CA 0.024 58.210 58.100 0.144 0.000 1.286 21 Y CB -0.015 38.567 38.460 0.204 0.000 1.072 21 Y HN 0.413 nan 8.280 nan 0.000 0.517 22 G N -0.380 108.510 108.800 0.149 0.000 2.198 22 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.257 22 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.257 22 G C -0.595 174.217 174.900 -0.147 0.000 1.042 22 G CA -0.259 44.828 45.100 -0.022 0.000 0.791 22 G HN 0.414 nan 8.290 nan 0.000 0.502 23 Y N -1.305 119.091 120.300 0.161 0.000 2.468 23 Y HA 0.589 5.139 4.550 -0.000 0.000 0.342 23 Y C 0.999 177.036 175.900 0.229 0.000 1.021 23 Y CA -1.042 57.172 58.100 0.189 0.000 1.079 23 Y CB 1.562 40.166 38.460 0.239 0.000 1.226 23 Y HN 0.245 nan 8.280 nan 0.000 0.460 24 c N 2.168 120.921 118.600 0.255 0.000 2.452 24 c HA 0.831 5.401 4.570 -0.000 0.000 0.379 24 c C 0.931 174.917 174.090 -0.175 0.000 1.275 24 c CA 0.255 56.630 56.329 0.078 0.000 2.056 24 c CB -0.354 42.167 42.510 0.019 0.000 2.506 24 c HN 1.057 nan 8.230 nan 0.000 0.560 25 G N 2.248 110.757 108.800 -0.486 0.000 2.529 25 G HA2 0.645 4.604 3.960 -0.000 0.000 0.238 25 G HA3 0.645 4.604 3.960 -0.000 0.000 0.238 25 G C -1.688 172.822 174.900 -0.650 0.000 1.207 25 G CA -0.321 44.091 45.100 -1.148 0.000 0.928 25 G HN 0.563 nan 8.290 nan 0.000 0.495 26 M N -0.339 118.891 119.600 -0.616 0.000 2.346 26 M HA 0.604 5.084 4.480 -0.000 0.000 0.287 26 M C -0.354 176.004 176.300 0.096 0.000 1.100 26 M CA 1.262 56.495 55.300 -0.110 0.000 0.950 26 M CB 1.541 34.101 32.600 -0.066 0.000 1.815 26 M HN 2.558 nan 8.290 nan 0.000 0.497 27 G N 1.923 110.806 108.800 0.139 0.000 2.408 27 G HA2 0.227 4.187 3.960 -0.000 0.000 0.682 27 G HA3 0.227 4.187 3.960 -0.000 0.000 0.682 27 G C 0.304 175.117 174.900 -0.145 0.000 1.303 27 G CA -0.160 45.054 45.100 0.190 0.000 0.966 27 G HN 1.471 nan 8.290 nan 0.000 0.560 28 G N -0.714 108.017 108.800 -0.114 0.000 2.503 28 G HA2 -0.100 3.859 3.960 -0.000 0.000 0.221 28 G HA3 -0.100 3.859 3.960 -0.000 0.000 0.221 28 G C 0.913 175.639 174.900 -0.290 0.000 1.131 28 G CA 1.902 46.772 45.100 -0.384 0.000 0.756 28 G HN 0.742 nan 8.290 nan 0.000 0.572 29 D N -1.182 119.126 120.400 -0.153 0.000 2.344 29 D HA 0.243 4.883 4.640 -0.000 0.000 0.242 29 D C 0.303 176.267 176.300 -0.561 0.000 1.159 29 D CA 0.188 54.018 54.000 -0.284 0.000 0.859 29 D CB 0.075 40.702 40.800 -0.288 0.000 0.925 29 D HN 0.564 nan 8.370 nan 0.000 0.510 30 Y N -2.518 117.674 120.300 -0.179 0.000 2.463 30 Y HA 0.087 4.637 4.550 -0.000 0.000 0.288 30 Y C 1.591 177.333 175.900 -0.263 0.000 1.041 30 Y CA -0.172 57.841 58.100 -0.144 0.000 1.054 30 Y CB 0.617 39.025 38.460 -0.088 0.000 1.380 30 Y HN 0.054 nan 8.280 nan 0.000 0.581 31 c N 0.034 118.394 118.600 -0.400 0.000 3.559 31 c HA 0.569 5.138 4.570 -0.000 0.000 0.314 31 c C 1.779 175.322 174.090 -0.911 0.000 1.419 31 c CA 0.079 56.001 56.329 -0.679 0.000 1.775 31 c CB -0.601 41.329 42.510 -0.967 0.000 2.430 31 c HN 0.544 nan 8.230 nan 0.000 0.686 32 G N 0.853 109.152 108.800 -0.835 0.000 2.468 32 G HA2 0.312 4.272 3.960 -0.000 0.000 0.264 32 G HA3 0.312 4.272 3.960 -0.000 0.000 0.264 32 G C -0.099 174.701 174.900 -0.167 0.000 1.460 32 G CA -0.037 44.789 45.100 -0.455 0.000 1.060 32 G HN 0.273 nan 8.290 nan 0.000 0.543 33 K N -0.617 119.750 120.400 -0.054 0.000 2.489 33 K HA 0.400 4.719 4.320 -0.000 0.000 0.278 33 K C 1.316 177.874 176.600 -0.070 0.000 1.000 33 K CA 1.056 57.326 56.287 -0.028 0.000 1.012 33 K CB 0.110 32.611 32.500 0.001 0.000 0.903 33 K HN 2.233 nan 8.250 nan 0.000 0.485 34 G N 1.726 110.488 108.800 -0.063 0.000 2.141 34 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.242 34 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.242 34 G C 0.402 175.243 174.900 -0.097 0.000 0.982 34 G CA 0.067 45.111 45.100 -0.093 0.000 0.662 34 G HN 1.070 nan 8.290 nan 0.000 0.527 35 c N 0.871 119.424 118.600 -0.079 0.000 2.585 35 c HA 0.585 5.155 4.570 -0.000 0.000 0.406 35 c C 1.947 176.015 174.090 -0.036 0.000 1.312 35 c CA 0.417 56.707 56.329 -0.065 0.000 1.924 35 c CB 0.362 42.820 42.510 -0.086 0.000 2.578 35 c HN 0.630 nan 8.230 nan 0.000 0.580 36 Q N 3.075 122.861 119.800 -0.024 0.000 1.937 36 Q HA 0.064 4.403 4.340 -0.000 0.000 0.198 36 Q C 0.593 176.591 176.000 -0.005 0.000 0.977 36 Q CA 1.364 57.157 55.803 -0.017 0.000 0.836 36 Q CB 0.024 28.753 28.738 -0.015 0.000 0.899 36 Q HN 0.952 nan 8.270 nan 0.000 0.437 37 N N -1.307 117.396 118.700 0.005 0.000 3.283 37 N HA 0.519 5.259 4.740 -0.000 0.000 0.338 37 N C 0.156 175.678 175.510 0.019 0.000 1.517 37 N CA 0.143 53.199 53.050 0.010 0.000 0.733 37 N CB 0.428 38.921 38.487 0.009 0.000 1.797 37 N HN 0.329 nan 8.380 nan 0.000 0.637 38 G N -0.949 107.867 108.800 0.026 0.000 2.584 38 G HA2 0.199 4.159 3.960 -0.000 0.000 0.229 38 G HA3 0.199 4.159 3.960 -0.000 0.000 0.229 38 G C -0.158 174.771 174.900 0.050 0.000 1.320 38 G CA 0.333 45.457 45.100 0.040 0.000 0.891 38 G HN 1.446 nan 8.290 nan 0.000 0.573 39 A N -0.533 122.326 122.820 0.066 0.000 3.029 39 A HA 0.475 4.795 4.320 -0.000 0.000 0.251 39 A C 1.101 178.752 177.584 0.111 0.000 1.749 39 A CA 0.833 52.928 52.037 0.098 0.000 1.386 39 A CB -1.276 17.798 19.000 0.123 0.000 1.043 39 A HN 1.567 nan 8.150 nan 0.000 0.638 40 c N 0.697 119.338 118.600 0.068 0.000 2.596 40 c HA -0.030 4.540 4.570 -0.000 0.000 0.414 40 c C 1.443 175.651 174.090 0.196 0.000 1.396 40 c CA -0.366 55.992 56.329 0.048 0.000 1.698 40 c CB -1.053 41.474 42.510 0.029 0.000 2.572 40 c HN 0.840 nan 8.230 nan 0.000 0.604 41 W N 1.647 122.974 121.300 0.046 0.000 2.350 41 W HA -0.035 4.624 4.660 -0.000 0.000 0.289 41 W C 1.231 177.773 176.519 0.039 0.000 1.215 41 W CA 0.860 58.229 57.345 0.040 0.000 1.236 41 W CB -1.372 28.112 29.460 0.040 0.000 1.130 41 W HN 0.526 nan 8.180 nan 0.000 0.541 42 T N 1.129 115.836 114.554 0.256 0.000 2.832 42 T HA 0.294 4.643 4.350 -0.000 0.000 0.313 42 T C 0.202 174.993 174.700 0.153 0.000 1.035 42 T CA -0.379 61.828 62.100 0.178 0.000 0.950 42 T CB 0.802 69.757 68.868 0.145 0.000 0.984 42 T HN -0.248 nan 8.240 nan 0.000 0.486 43 S N 3.125 118.924 115.700 0.166 0.000 2.575 43 S HA 0.051 4.521 4.470 -0.000 0.000 0.295 43 S C 0.947 175.671 174.600 0.207 0.000 1.267 43 S CA -0.418 57.890 58.200 0.180 0.000 1.074 43 S CB 0.169 63.512 63.200 0.238 0.000 0.829 43 S HN 0.527 nan 8.310 nan 0.000 0.497 44 K N 2.911 123.384 120.400 0.122 0.000 2.258 44 K HA 0.283 4.603 4.320 -0.000 0.000 0.264 44 K C 0.536 177.169 176.600 0.054 0.000 1.007 44 K CA -0.764 55.568 56.287 0.075 0.000 0.941 44 K CB 0.311 32.828 32.500 0.028 0.000 0.966 44 K HN 0.468 nan 8.250 nan 0.000 0.480 45 R N -0.185 120.303 120.500 -0.020 0.000 2.583 45 R HA 0.600 4.940 4.340 -0.000 0.000 0.268 45 R C 0.481 176.729 176.300 -0.087 0.000 1.101 45 R CA -0.482 55.541 56.100 -0.130 0.000 1.180 45 R CB -0.038 30.165 30.300 -0.160 0.000 1.128 45 R HN 1.051 nan 8.270 nan 0.000 0.568 46 c N -4.021 114.513 118.600 -0.110 0.000 3.233 46 c HA 0.760 5.329 4.570 -0.000 0.000 0.358 46 c C 0.739 174.791 174.090 -0.063 0.000 1.461 46 c CA -0.181 56.108 56.329 -0.065 0.000 1.180 46 c CB 0.587 43.073 42.510 -0.040 0.000 1.604 46 c HN 1.085 nan 8.230 nan 0.000 0.437 47 G N 1.273 110.048 108.800 -0.041 0.000 2.575 47 G HA2 -0.077 3.882 3.960 -0.000 0.000 0.267 47 G HA3 -0.077 3.882 3.960 -0.000 0.000 0.267 47 G C 1.057 175.938 174.900 -0.032 0.000 1.264 47 G CA 1.615 46.696 45.100 -0.032 0.000 0.935 47 G HN 2.659 nan 8.290 nan 0.000 0.568 48 S N -1.155 114.531 115.700 -0.023 0.000 2.399 48 S HA -0.144 4.326 4.470 -0.000 0.000 0.231 48 S C 2.004 176.590 174.600 -0.024 0.000 1.022 48 S CA 2.268 60.458 58.200 -0.017 0.000 0.983 48 S CB -0.201 62.996 63.200 -0.005 0.000 0.803 48 S HN 0.745 nan 8.310 nan 0.000 0.480 49 Q N 1.218 120.995 119.800 -0.037 0.000 2.482 49 Q HA 0.451 4.791 4.340 -0.000 0.000 0.209 49 Q C 0.851 176.811 176.000 -0.068 0.000 0.961 49 Q CA 0.924 56.694 55.803 -0.055 0.000 0.945 49 Q CB -0.002 28.683 28.738 -0.088 0.000 1.012 49 Q HN 0.744 nan 8.270 nan 0.000 0.515 50 A N -0.633 122.152 122.820 -0.059 0.000 3.234 50 A HA 0.566 4.886 4.320 -0.000 0.000 0.247 50 A C 0.738 178.299 177.584 -0.037 0.000 0.938 50 A CA -0.138 51.867 52.037 -0.054 0.000 1.039 50 A CB -0.461 18.497 19.000 -0.069 0.000 1.197 50 A HN 0.199 nan 8.150 nan 0.000 0.498 51 G N -0.304 108.478 108.800 -0.029 0.000 2.361 51 G HA2 0.091 4.051 3.960 -0.000 0.000 0.294 51 G HA3 0.091 4.051 3.960 -0.000 0.000 0.294 51 G C 1.608 176.494 174.900 -0.022 0.000 1.004 51 G CA 1.286 46.373 45.100 -0.023 0.000 0.870 51 G HN 2.399 nan 8.290 nan 0.000 0.510 52 G N -2.125 106.661 108.800 -0.024 0.000 2.159 52 G HA2 0.147 4.107 3.960 -0.000 0.000 0.256 52 G HA3 0.147 4.107 3.960 -0.000 0.000 0.256 52 G C 0.923 175.809 174.900 -0.023 0.000 0.977 52 G CA 1.100 46.187 45.100 -0.022 0.000 0.652 52 G HN 2.309 nan 8.290 nan 0.000 0.531 53 A N 0.068 122.872 122.820 -0.027 0.000 2.507 53 A HA 0.622 4.942 4.320 -0.000 0.000 0.235 53 A C 1.060 178.628 177.584 -0.026 0.000 1.070 53 A CA 1.604 53.625 52.037 -0.026 0.000 0.768 53 A CB 0.195 19.177 19.000 -0.029 0.000 1.011 53 A HN 1.964 nan 8.150 nan 0.000 0.502 54 T N -1.626 112.914 114.554 -0.023 0.000 2.938 54 T HA 0.517 4.867 4.350 -0.000 0.000 0.285 54 T C -0.204 174.479 174.700 -0.028 0.000 1.028 54 T CA -0.794 61.292 62.100 -0.024 0.000 1.005 54 T CB 0.872 69.728 68.868 -0.019 0.000 1.157 54 T HN 0.682 nan 8.240 nan 0.000 0.550 55 c N 2.921 121.500 118.600 -0.035 0.000 2.369 55 c HA 0.657 5.227 4.570 -0.000 0.000 0.358 55 c C 1.572 175.638 174.090 -0.040 0.000 1.274 55 c CA -0.503 55.796 56.329 -0.049 0.000 1.935 55 c CB -0.202 42.255 42.510 -0.087 0.000 2.431 55 c HN 1.102 nan 8.230 nan 0.000 0.545 56 T N 0.803 115.338 114.554 -0.031 0.000 2.726 56 T HA 0.224 4.574 4.350 -0.000 0.000 0.294 56 T C 0.591 175.286 174.700 -0.008 0.000 1.013 56 T CA -0.054 62.038 62.100 -0.014 0.000 0.996 56 T CB 0.077 68.942 68.868 -0.006 0.000 1.016 56 T HN 0.804 nan 8.240 nan 0.000 0.529 57 N N 0.197 118.909 118.700 0.020 0.000 2.778 57 N HA -0.259 4.481 4.740 -0.000 0.000 0.249 57 N C 0.269 175.839 175.510 0.099 0.000 1.069 57 N CA 1.106 54.191 53.050 0.060 0.000 0.831 57 N CB -2.177 36.357 38.487 0.079 0.000 1.142 57 N HN 0.929 nan 8.380 nan 0.000 0.573 58 N N -1.735 116.997 118.700 0.053 0.000 2.782 58 N HA -0.238 4.502 4.740 -0.000 0.000 0.251 58 N C -0.709 174.832 175.510 0.052 0.000 1.101 58 N CA 0.956 54.049 53.050 0.072 0.000 0.764 58 N CB -0.454 38.102 38.487 0.116 0.000 1.122 58 N HN 0.563 nan 8.380 nan 0.000 0.561 59 Q N -0.303 119.407 119.800 -0.150 0.000 2.526 59 Q HA 0.391 4.731 4.340 -0.000 0.000 0.207 59 Q C -0.167 175.595 176.000 -0.397 0.000 1.078 59 Q CA -0.065 55.353 55.803 -0.641 0.000 1.041 59 Q CB 0.949 29.277 28.738 -0.683 0.000 1.228 59 Q HN 0.227 nan 8.270 nan 0.000 0.603 60 c N 0.628 118.937 118.600 -0.484 0.000 2.319 60 c HA 0.313 4.883 4.570 -0.000 0.000 0.335 60 c C 0.228 174.293 174.090 -0.041 0.000 1.274 60 c CA -0.982 55.255 56.329 -0.153 0.000 1.806 60 c CB 0.361 42.852 42.510 -0.032 0.000 2.329 60 c HN 0.787 nan 8.230 nan 0.000 0.524 61 c N 5.710 124.311 118.600 0.002 0.000 2.256 61 c HA 0.507 5.077 4.570 -0.000 0.000 0.333 61 c C 1.090 175.211 174.090 0.052 0.000 1.183 61 c CA -0.277 56.078 56.329 0.043 0.000 1.692 61 c CB -1.627 40.884 42.510 0.000 0.000 2.274 61 c HN 1.061 nan 8.230 nan 0.000 0.509 62 S N 4.551 120.318 115.700 0.111 0.000 2.580 62 S HA 0.023 4.493 4.470 -0.000 0.000 0.261 62 S C 1.180 175.698 174.600 -0.136 0.000 1.366 62 S CA 0.272 58.435 58.200 -0.062 0.000 0.996 62 S CB 0.517 63.605 63.200 -0.187 0.000 0.902 62 S HN 0.898 nan 8.310 nan 0.000 0.566 63 Q N -0.334 119.265 119.800 -0.333 0.000 2.508 63 Q HA -0.107 4.233 4.340 -0.000 0.000 0.214 63 Q C 0.046 175.942 176.000 -0.174 0.000 0.979 63 Q CA 1.344 56.961 55.803 -0.311 0.000 0.911 63 Q CB -0.623 27.865 28.738 -0.417 0.000 0.969 63 Q HN 0.873 nan 8.270 nan 0.000 0.504 64 Y N 0.122 120.449 120.300 0.044 0.000 2.607 64 Y HA 0.425 4.975 4.550 -0.000 0.000 0.266 64 Y C 1.235 177.135 175.900 0.001 0.000 1.178 64 Y CA -0.897 57.251 58.100 0.081 0.000 1.226 64 Y CB 0.433 39.006 38.460 0.188 0.000 1.144 64 Y HN 0.217 nan 8.280 nan 0.000 0.528 65 G N -0.061 108.771 108.800 0.052 0.000 2.246 65 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.273 65 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.273 65 G C -0.645 174.113 174.900 -0.236 0.000 1.055 65 G CA -0.170 44.870 45.100 -0.100 0.000 0.851 65 G HN 0.347 nan 8.290 nan 0.000 0.500 66 Y N -1.005 119.365 120.300 0.118 0.000 2.393 66 Y HA 0.576 5.126 4.550 -0.000 0.000 0.341 66 Y C 1.074 177.103 175.900 0.216 0.000 0.988 66 Y CA -1.075 57.128 58.100 0.171 0.000 1.078 66 Y CB 1.417 40.020 38.460 0.237 0.000 1.203 66 Y HN 0.294 nan 8.280 nan 0.000 0.453 67 c N 2.056 120.806 118.600 0.250 0.000 2.459 67 c HA 0.917 5.487 4.570 -0.000 0.000 0.374 67 c C 0.929 174.866 174.090 -0.254 0.000 1.241 67 c CA 0.101 56.443 56.329 0.021 0.000 2.352 67 c CB 0.111 42.587 42.510 -0.057 0.000 2.490 67 c HN 1.076 nan 8.230 nan 0.000 0.583 68 G N 0.811 109.238 108.800 -0.622 0.000 2.344 68 G HA2 0.466 4.426 3.960 -0.000 0.000 0.282 68 G HA3 0.466 4.426 3.960 -0.000 0.000 0.282 68 G C -1.789 172.467 174.900 -1.073 0.000 1.281 68 G CA -0.484 43.955 45.100 -1.102 0.000 0.877 68 G HN 0.413 nan 8.290 nan 0.000 0.494 69 F N 0.046 119.690 119.950 -0.510 0.000 2.640 69 F HA 0.855 5.382 4.527 -0.000 0.000 0.324 69 F C 0.794 176.628 175.800 0.056 0.000 1.077 69 F CA 0.344 58.269 58.000 -0.126 0.000 0.965 69 F CB 2.070 41.024 39.000 -0.077 0.000 1.351 69 F HN 1.818 nan 8.300 nan 0.000 0.487 70 G N 0.020 109.028 108.800 0.348 0.000 2.619 70 G HA2 0.315 4.275 3.960 -0.000 0.000 0.686 70 G HA3 0.315 4.275 3.960 -0.000 0.000 0.686 70 G C 0.375 175.415 174.900 0.234 0.000 1.256 70 G CA -0.281 44.975 45.100 0.260 0.000 0.826 70 G HN 1.259 nan 8.290 nan 0.000 0.619 71 A N -0.220 122.685 122.820 0.142 0.000 1.948 71 A HA -0.026 4.294 4.320 -0.000 0.000 0.220 71 A C 1.994 179.607 177.584 0.049 0.000 1.177 71 A CA 2.603 54.691 52.037 0.084 0.000 0.636 71 A CB -0.461 18.569 19.000 0.051 0.000 0.815 71 A HN 1.009 nan 8.150 nan 0.000 0.449 72 E N -1.991 118.235 120.200 0.042 0.000 2.463 72 E HA -0.099 4.250 4.350 -0.000 0.000 0.201 72 E C 0.875 177.267 176.600 -0.347 0.000 1.045 72 E CA 1.067 57.381 56.400 -0.145 0.000 0.872 72 E CB -0.223 29.364 29.700 -0.189 0.000 0.797 72 E HN 0.877 nan 8.360 nan 0.000 0.538 73 Y N -3.233 117.066 120.300 -0.002 0.000 2.701 73 Y HA 0.145 4.695 4.550 -0.000 0.000 0.275 73 Y C 1.606 177.489 175.900 -0.028 0.000 1.133 73 Y CA -0.068 58.018 58.100 -0.024 0.000 1.241 73 Y CB 0.484 38.927 38.460 -0.027 0.000 1.389 73 Y HN 0.007 nan 8.280 nan 0.000 0.486 74 c N 0.524 119.220 118.600 0.161 0.000 2.906 74 c HA 0.494 5.064 4.570 -0.000 0.000 0.274 74 c C 1.690 175.812 174.090 0.054 0.000 1.257 74 c CA -0.062 56.328 56.329 0.100 0.000 1.695 74 c CB -1.319 41.272 42.510 0.134 0.000 1.958 74 c HN 0.521 nan 8.230 nan 0.000 0.619 75 G N 0.513 109.332 108.800 0.031 0.000 2.504 75 G HA2 0.491 4.451 3.960 -0.000 0.000 0.257 75 G HA3 0.491 4.451 3.960 -0.000 0.000 0.257 75 G C 0.191 175.079 174.900 -0.019 0.000 1.451 75 G CA 0.254 45.358 45.100 0.006 0.000 1.059 75 G HN 0.566 nan 8.290 nan 0.000 0.550 76 A N -1.753 121.052 122.820 -0.026 0.000 2.587 76 A HA 0.466 4.786 4.320 -0.000 0.000 0.235 76 A C 1.571 179.114 177.584 -0.067 0.000 1.044 76 A CA 1.441 53.458 52.037 -0.033 0.000 0.754 76 A CB -0.785 18.199 19.000 -0.026 0.000 0.968 76 A HN 2.604 nan 8.150 nan 0.000 0.509 77 G N 0.395 109.162 108.800 -0.055 0.000 2.182 77 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.248 77 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.248 77 G C 0.357 175.203 174.900 -0.090 0.000 1.042 77 G CA 0.237 45.289 45.100 -0.080 0.000 0.775 77 G HN 1.802 nan 8.290 nan 0.000 0.501 78 c N 1.625 120.195 118.600 -0.050 0.000 2.349 78 c HA 0.615 5.184 4.570 -0.000 0.000 0.348 78 c C 1.092 175.171 174.090 -0.019 0.000 1.223 78 c CA -0.202 56.108 56.329 -0.033 0.000 1.746 78 c CB -0.344 42.164 42.510 -0.002 0.000 2.360 78 c HN 0.609 nan 8.230 nan 0.000 0.533 79 Q N 5.385 125.171 119.800 -0.024 0.000 2.771 79 Q HA 0.555 4.895 4.340 -0.000 0.000 0.239 79 Q C 0.201 176.195 176.000 -0.010 0.000 1.231 79 Q CA -0.071 55.723 55.803 -0.015 0.000 1.056 79 Q CB 0.524 29.250 28.738 -0.020 0.000 1.284 79 Q HN 1.170 nan 8.270 nan 0.000 0.558 80 G N 0.043 108.841 108.800 -0.004 0.000 2.784 80 G HA2 0.348 4.308 3.960 -0.000 0.000 0.686 80 G HA3 0.348 4.308 3.960 -0.000 0.000 0.686 80 G C -0.018 174.878 174.900 -0.007 0.000 1.156 80 G CA -0.268 44.828 45.100 -0.005 0.000 0.757 80 G HN 1.362 nan 8.290 nan 0.000 0.642 81 G N 0.976 109.773 108.800 -0.006 0.000 2.498 81 G HA2 0.350 4.310 3.960 -0.000 0.000 0.651 81 G HA3 0.350 4.310 3.960 -0.000 0.000 0.651 81 G C -2.501 172.409 174.900 0.017 0.000 1.284 81 G CA 0.141 45.237 45.100 -0.006 0.000 0.950 81 G HN 1.259 nan 8.290 nan 0.000 0.511 82 P HA 0.339 nan 4.420 nan 0.000 0.238 82 P C 0.657 177.994 177.300 0.060 0.000 1.714 82 P CA -0.420 62.713 63.100 0.055 0.000 0.908 82 P CB -0.556 31.210 31.700 0.109 0.000 1.893 83 c N 0.421 119.047 118.600 0.044 0.000 2.674 83 c HA -0.022 4.547 4.570 -0.000 0.000 0.405 83 c C 2.352 176.469 174.090 0.044 0.000 1.285 83 c CA -0.016 56.340 56.329 0.045 0.000 1.845 83 c CB -0.198 42.332 42.510 0.033 0.000 2.689 83 c HN 0.481 nan 8.230 nan 0.000 0.643 84 R N 1.315 121.841 120.500 0.043 0.000 2.115 84 R HA 0.022 4.361 4.340 -0.000 0.000 0.226 84 R C 0.972 177.288 176.300 0.026 0.000 1.100 84 R CA 1.042 57.163 56.100 0.035 0.000 0.980 84 R CB -0.215 30.106 30.300 0.035 0.000 0.875 84 R HN 0.818 nan 8.270 nan 0.000 0.445 85 A N 1.892 124.730 122.820 0.031 0.000 2.425 85 A HA 0.077 4.397 4.320 -0.000 0.000 0.249 85 A C -0.610 177.008 177.584 0.057 0.000 1.084 85 A CA -0.567 51.492 52.037 0.037 0.000 0.781 85 A CB 0.272 19.297 19.000 0.041 0.000 1.019 85 A HN 0.056 nan 8.150 nan 0.000 0.490 86 D N 0.936 121.371 120.400 0.058 0.000 2.525 86 D HA 0.144 4.784 4.640 -0.000 0.000 0.235 86 D C -0.081 176.375 176.300 0.261 0.000 1.137 86 D CA 1.044 55.109 54.000 0.109 0.000 0.868 86 D CB 0.358 41.133 40.800 -0.041 0.000 1.180 86 D HN 0.362 nan 8.370 nan 0.000 0.465 87 I N 3.295 124.052 120.570 0.313 0.000 2.330 87 I HA 0.120 4.290 4.170 -0.000 0.000 0.286 87 I C 0.790 177.072 176.117 0.276 0.000 1.025 87 I CA -0.722 60.721 61.300 0.238 0.000 1.197 87 I CB 0.739 38.814 38.000 0.125 0.000 1.358 87 I HN -0.051 nan 8.210 nan 0.000 0.467 88 K N 5.418 125.886 120.400 0.115 0.000 2.154 88 K HA 0.603 4.923 4.320 -0.000 0.000 0.264 88 K C -0.350 176.202 176.600 -0.080 0.000 1.008 88 K CA -0.378 55.811 56.287 -0.162 0.000 0.937 88 K CB 1.697 34.046 32.500 -0.252 0.000 1.002 88 K HN 0.789 nan 8.250 nan 0.000 0.469 89 c N -2.101 116.429 118.600 -0.116 0.000 3.320 89 c HA 0.808 5.378 4.570 -0.000 0.000 0.335 89 c C 0.777 174.830 174.090 -0.061 0.000 1.430 89 c CA -0.139 56.158 56.329 -0.052 0.000 1.271 89 c CB 0.421 42.929 42.510 -0.004 0.000 1.609 89 c HN 1.029 nan 8.230 nan 0.000 0.457 90 G N 1.169 109.946 108.800 -0.039 0.000 2.556 90 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.283 90 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.283 90 G C 1.198 176.073 174.900 -0.043 0.000 1.177 90 G CA 1.380 46.458 45.100 -0.037 0.000 0.978 90 G HN 2.366 nan 8.290 nan 0.000 0.554 91 S N -0.194 115.480 115.700 -0.043 0.000 2.387 91 S HA -0.057 4.413 4.470 -0.000 0.000 0.230 91 S C 2.567 177.141 174.600 -0.042 0.000 1.035 91 S CA 2.918 61.096 58.200 -0.037 0.000 1.014 91 S CB -0.528 62.652 63.200 -0.033 0.000 0.836 91 S HN 1.965 nan 8.310 nan 0.000 0.466 92 Q N -0.936 118.825 119.800 -0.064 0.000 2.322 92 Q HA 0.698 5.037 4.340 -0.000 0.000 0.203 92 Q C 1.043 177.000 176.000 -0.072 0.000 0.923 92 Q CA 0.717 56.475 55.803 -0.073 0.000 0.949 92 Q CB -0.462 28.204 28.738 -0.119 0.000 1.039 92 Q HN 0.828 nan 8.270 nan 0.000 0.496 93 A N -1.833 120.953 122.820 -0.057 0.000 2.596 93 A HA 0.563 4.883 4.320 -0.000 0.000 0.276 93 A C 1.191 178.757 177.584 -0.031 0.000 0.962 93 A CA 0.494 52.504 52.037 -0.044 0.000 1.010 93 A CB -0.345 18.625 19.000 -0.051 0.000 1.220 93 A HN 1.700 nan 8.150 nan 0.000 0.549 94 G N -0.667 108.116 108.800 -0.028 0.000 2.326 94 G HA2 0.222 4.182 3.960 -0.000 0.000 0.286 94 G HA3 0.222 4.182 3.960 -0.000 0.000 0.286 94 G C 1.590 176.476 174.900 -0.024 0.000 1.096 94 G CA 0.910 45.997 45.100 -0.023 0.000 1.003 94 G HN 2.210 nan 8.290 nan 0.000 0.503 95 G N -0.614 108.170 108.800 -0.027 0.000 2.302 95 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.263 95 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.263 95 G C 0.758 175.640 174.900 -0.030 0.000 0.995 95 G CA 1.166 46.249 45.100 -0.028 0.000 0.622 95 G HN 1.686 nan 8.290 nan 0.000 0.538 96 K N 0.438 120.821 120.400 -0.028 0.000 2.513 96 K HA 0.216 4.536 4.320 -0.000 0.000 0.275 96 K C 0.517 177.102 176.600 -0.026 0.000 1.025 96 K CA 0.258 56.530 56.287 -0.026 0.000 1.125 96 K CB -0.064 32.422 32.500 -0.022 0.000 0.843 96 K HN 0.238 nan 8.250 nan 0.000 0.486 97 L N 4.267 125.473 121.223 -0.028 0.000 2.379 97 L HA 0.292 4.632 4.340 -0.000 0.000 0.269 97 L C -0.157 176.704 176.870 -0.014 0.000 1.084 97 L CA -0.305 54.518 54.840 -0.028 0.000 0.802 97 L CB 1.116 43.145 42.059 -0.050 0.000 1.175 97 L HN 0.704 nan 8.230 nan 0.000 0.448 98 c N 2.680 121.279 118.600 -0.003 0.000 2.652 98 c HA 0.334 4.904 4.570 -0.000 0.000 0.412 98 c C -1.793 172.297 174.090 -0.001 0.000 1.294 98 c CA -0.810 55.523 56.329 0.006 0.000 2.127 98 c CB -0.167 42.353 42.510 0.017 0.000 2.691 98 c HN 0.596 nan 8.230 nan 0.000 0.615 99 P HA 0.141 nan 4.420 nan 0.000 0.272 99 P C -0.115 177.186 177.300 0.002 0.000 1.223 99 P CA 0.095 63.194 63.100 -0.003 0.000 0.784 99 P CB 0.124 31.822 31.700 -0.004 0.000 0.923 100 N N 2.025 120.728 118.700 0.005 0.000 2.714 100 N HA -0.265 4.475 4.740 -0.000 0.000 0.252 100 N C -0.463 175.064 175.510 0.027 0.000 1.014 100 N CA 0.100 53.159 53.050 0.015 0.000 0.735 100 N CB -1.292 37.201 38.487 0.010 0.000 0.924 100 N HN 0.556 nan 8.380 nan 0.000 0.540 101 N N -2.138 116.588 118.700 0.042 0.000 2.708 101 N HA -0.207 4.533 4.740 -0.000 0.000 0.251 101 N C -0.499 175.049 175.510 0.063 0.000 1.123 101 N CA 0.818 53.919 53.050 0.084 0.000 0.739 101 N CB -0.711 37.846 38.487 0.117 0.000 1.113 101 N HN 0.306 nan 8.380 nan 0.000 0.561 102 L N 1.135 122.376 121.223 0.030 0.000 2.453 102 L HA 0.036 4.376 4.340 -0.000 0.000 0.272 102 L C 0.877 177.772 176.870 0.041 0.000 1.182 102 L CA 0.164 55.009 54.840 0.009 0.000 0.858 102 L CB 0.460 42.498 42.059 -0.035 0.000 1.120 102 L HN 0.180 nan 8.230 nan 0.000 0.474 103 c N 2.504 121.140 118.600 0.061 0.000 2.648 103 c HA 0.097 4.667 4.570 -0.000 0.000 0.419 103 c C 0.804 174.991 174.090 0.161 0.000 1.352 103 c CA -1.171 55.227 56.329 0.115 0.000 1.816 103 c CB -0.565 42.036 42.510 0.151 0.000 2.598 103 c HN 0.843 nan 8.230 nan 0.000 0.598 104 c N 6.064 124.746 118.600 0.137 0.000 2.281 104 c HA 0.469 5.039 4.570 -0.000 0.000 0.336 104 c C 1.175 175.362 174.090 0.162 0.000 1.217 104 c CA -0.222 56.202 56.329 0.159 0.000 1.730 104 c CB -1.516 41.039 42.510 0.075 0.000 2.338 104 c HN 1.101 nan 8.230 nan 0.000 0.521 105 S N 4.558 120.420 115.700 0.270 0.000 2.598 105 S HA 0.039 4.508 4.470 -0.000 0.000 0.256 105 S C 1.179 175.753 174.600 -0.043 0.000 1.350 105 S CA 0.349 58.615 58.200 0.110 0.000 0.984 105 S CB 0.483 63.734 63.200 0.084 0.000 0.930 105 S HN 0.901 nan 8.310 nan 0.000 0.577 106 Q N -0.396 119.242 119.800 -0.270 0.000 2.224 106 Q HA -0.076 4.264 4.340 -0.000 0.000 0.203 106 Q C 1.214 176.991 176.000 -0.373 0.000 0.970 106 Q CA 1.321 56.866 55.803 -0.429 0.000 0.865 106 Q CB -0.574 27.727 28.738 -0.730 0.000 0.922 106 Q HN 0.899 nan 8.270 nan 0.000 0.445 107 W N 0.830 122.155 121.300 0.043 0.000 3.180 107 W HA 0.345 5.004 4.660 -0.000 0.000 0.254 107 W C 0.817 177.336 176.519 0.000 0.000 1.318 107 W CA 0.060 57.452 57.345 0.078 0.000 1.608 107 W CB 0.365 29.927 29.460 0.171 0.000 1.124 107 W HN 0.357 nan 8.180 nan 0.000 0.694 108 G N -0.135 108.718 108.800 0.089 0.000 2.165 108 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.226 108 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.226 108 G C -0.640 174.054 174.900 -0.342 0.000 1.035 108 G CA -0.721 44.292 45.100 -0.144 0.000 0.744 108 G HN 0.138 nan 8.290 nan 0.000 0.501 109 F N -0.253 119.844 119.950 0.245 0.000 2.551 109 F HA 0.607 5.133 4.527 -0.000 0.000 0.316 109 F C 1.137 177.154 175.800 0.363 0.000 1.089 109 F CA -1.062 57.118 58.000 0.300 0.000 0.915 109 F CB 1.337 40.572 39.000 0.391 0.000 1.186 109 F HN 0.180 nan 8.300 nan 0.000 0.456 110 c N 1.623 120.425 118.600 0.337 0.000 2.649 110 c HA 0.818 5.388 4.570 -0.000 0.000 0.377 110 c C 0.845 174.726 174.090 -0.349 0.000 1.321 110 c CA 0.144 56.527 56.329 0.091 0.000 2.368 110 c CB 0.026 42.552 42.510 0.028 0.000 2.597 110 c HN 1.090 nan 8.230 nan 0.000 0.678 111 G N 0.399 108.882 108.800 -0.527 0.000 2.337 111 G HA2 0.395 4.354 3.960 -0.000 0.000 0.298 111 G HA3 0.395 4.354 3.960 -0.000 0.000 0.298 111 G C -2.089 172.535 174.900 -0.461 0.000 1.335 111 G CA -0.795 43.678 45.100 -1.044 0.000 0.875 111 G HN 0.663 nan 8.290 nan 0.000 0.579 112 L N 0.253 121.292 121.223 -0.306 0.000 2.408 112 L HA 0.817 5.157 4.340 -0.000 0.000 0.268 112 L C 0.489 177.438 176.870 0.133 0.000 0.986 112 L CA 0.027 54.860 54.840 -0.011 0.000 0.820 112 L CB 2.099 44.145 42.059 -0.021 0.000 1.303 112 L HN 2.018 nan 8.230 nan 0.000 0.411 113 G N 0.393 109.302 108.800 0.183 0.000 2.335 113 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.592 113 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.592 113 G C 0.389 175.401 174.900 0.185 0.000 1.442 113 G CA -0.139 45.072 45.100 0.186 0.000 0.976 113 G HN 0.750 nan 8.290 nan 0.000 0.652 114 S N -0.142 115.624 115.700 0.111 0.000 2.392 114 S HA -0.234 4.236 4.470 -0.000 0.000 0.232 114 S C 1.764 176.397 174.600 0.056 0.000 1.041 114 S CA 2.521 60.764 58.200 0.072 0.000 1.026 114 S CB -0.324 62.903 63.200 0.045 0.000 0.845 114 S HN 0.762 nan 8.310 nan 0.000 0.465 115 E N 0.792 121.018 120.200 0.044 0.000 2.118 115 E HA -0.003 4.347 4.350 -0.000 0.000 0.195 115 E C 1.539 178.029 176.600 -0.184 0.000 0.992 115 E CA 1.608 57.952 56.400 -0.094 0.000 0.804 115 E CB -0.394 29.182 29.700 -0.208 0.000 0.741 115 E HN 0.779 nan 8.360 nan 0.000 0.458 116 F N -1.734 118.261 119.950 0.075 0.000 2.582 116 F HA 0.074 4.600 4.527 -0.000 0.000 0.290 116 F C 1.694 177.519 175.800 0.041 0.000 1.115 116 F CA 0.196 58.241 58.000 0.075 0.000 1.445 116 F CB 0.389 39.439 39.000 0.083 0.000 1.126 116 F HN 0.068 nan 8.300 nan 0.000 0.574 117 c N -0.846 117.869 118.600 0.192 0.000 3.097 117 c HA 0.434 5.004 4.570 -0.000 0.000 0.335 117 c C 1.921 176.043 174.090 0.054 0.000 1.283 117 c CA -0.263 56.133 56.329 0.112 0.000 1.778 117 c CB -1.102 41.468 42.510 0.099 0.000 2.365 117 c HN 0.389 nan 8.230 nan 0.000 0.627 118 G N 0.452 109.276 108.800 0.040 0.000 2.525 118 G HA2 0.417 4.376 3.960 -0.000 0.000 0.276 118 G HA3 0.417 4.376 3.960 -0.000 0.000 0.276 118 G C 0.402 175.292 174.900 -0.017 0.000 1.388 118 G CA 0.355 45.461 45.100 0.011 0.000 1.050 118 G HN 0.563 nan 8.290 nan 0.000 0.520 119 G N -1.700 107.084 108.800 -0.026 0.000 2.093 119 G HA2 0.456 4.415 3.960 -0.000 0.000 0.250 119 G HA3 0.456 4.415 3.960 -0.000 0.000 0.250 119 G C 1.268 176.113 174.900 -0.091 0.000 1.056 119 G CA 0.816 45.887 45.100 -0.047 0.000 0.916 119 G HN 2.049 nan 8.290 nan 0.000 0.421 120 G N 0.709 109.451 108.800 -0.097 0.000 2.194 120 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.236 120 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.236 120 G C 1.059 175.886 174.900 -0.121 0.000 0.987 120 G CA 0.437 45.447 45.100 -0.150 0.000 0.635 120 G HN 1.663 nan 8.290 nan 0.000 0.520 121 c N 1.492 120.053 118.600 -0.065 0.000 2.538 121 c HA 0.408 4.978 4.570 -0.000 0.000 0.408 121 c C 2.045 176.127 174.090 -0.014 0.000 1.421 121 c CA 1.323 57.642 56.329 -0.017 0.000 1.642 121 c CB 0.126 42.649 42.510 0.023 0.000 2.553 121 c HN 0.641 nan 8.230 nan 0.000 0.604 122 Q N 2.672 122.471 119.800 -0.002 0.000 2.259 122 Q HA 0.146 4.486 4.340 -0.000 0.000 0.201 122 Q C 0.879 176.890 176.000 0.019 0.000 0.938 122 Q CA 1.002 56.802 55.803 -0.005 0.000 0.872 122 Q CB 0.235 28.962 28.738 -0.017 0.000 0.971 122 Q HN 0.942 nan 8.270 nan 0.000 0.494 123 S N -2.018 113.707 115.700 0.041 0.000 2.672 123 S HA 0.708 5.178 4.470 -0.000 0.000 0.271 123 S C 0.073 174.729 174.600 0.093 0.000 1.171 123 S CA -0.331 57.904 58.200 0.058 0.000 0.817 123 S CB 1.425 64.637 63.200 0.021 0.000 1.150 123 S HN 0.480 nan 8.310 nan 0.000 0.478 124 G N 0.816 109.696 108.800 0.133 0.000 2.584 124 G HA2 0.319 4.279 3.960 -0.000 0.000 0.229 124 G HA3 0.319 4.279 3.960 -0.000 0.000 0.229 124 G C 0.407 175.421 174.900 0.190 0.000 1.320 124 G CA -0.072 45.130 45.100 0.169 0.000 0.891 124 G HN 2.122 nan 8.290 nan 0.000 0.573 125 A N -0.495 122.387 122.820 0.103 0.000 2.958 125 A HA 0.471 4.791 4.320 -0.000 0.000 0.247 125 A C 1.181 178.775 177.584 0.016 0.000 1.679 125 A CA 0.884 52.931 52.037 0.017 0.000 1.345 125 A CB -1.343 17.655 19.000 -0.005 0.000 1.013 125 A HN 1.588 nan 8.150 nan 0.000 0.641 126 c N 0.867 119.489 118.600 0.038 0.000 2.563 126 c HA 0.114 4.684 4.570 -0.000 0.000 0.411 126 c C 2.322 176.417 174.090 0.009 0.000 1.386 126 c CA 0.612 56.962 56.329 0.035 0.000 1.703 126 c CB -0.294 42.240 42.510 0.040 0.000 2.596 126 c HN 0.889 nan 8.230 nan 0.000 0.605 127 S N 1.460 117.171 115.700 0.017 0.000 2.428 127 S HA -0.083 4.387 4.470 -0.000 0.000 0.230 127 S C 0.704 175.306 174.600 0.003 0.000 1.014 127 S CA 0.727 58.932 58.200 0.007 0.000 0.957 127 S CB -0.570 62.640 63.200 0.016 0.000 0.784 127 S HN 0.821 nan 8.310 nan 0.000 0.499 128 T N 3.865 118.423 114.554 0.006 0.000 2.825 128 T HA 0.115 4.464 4.350 -0.000 0.000 0.270 128 T C -0.354 174.349 174.700 0.006 0.000 0.919 128 T CA 0.010 62.113 62.100 0.004 0.000 1.159 128 T CB -0.032 68.836 68.868 0.001 0.000 0.889 128 T HN 0.210 nan 8.240 nan 0.000 0.565 129 D N 3.654 124.058 120.400 0.006 0.000 2.597 129 D HA 0.164 4.804 4.640 -0.000 0.000 0.228 129 D C 0.623 176.938 176.300 0.024 0.000 1.120 129 D CA -0.039 53.968 54.000 0.013 0.000 1.083 129 D CB -0.367 40.443 40.800 0.016 0.000 1.116 129 D HN 0.565 nan 8.370 nan 0.000 0.487 130 K N 3.357 123.771 120.400 0.025 0.000 2.416 130 K HA 0.247 4.567 4.320 -0.000 0.000 0.283 130 K C -2.131 174.496 176.600 0.045 0.000 1.037 130 K CA -1.123 55.182 56.287 0.030 0.000 0.995 130 K CB -0.571 31.945 32.500 0.027 0.000 0.938 130 K HN 0.354 nan 8.250 nan 0.000 0.475 131 P HA 0.236 nan 4.420 nan 0.000 0.270 131 P C 0.037 177.374 177.300 0.063 0.000 1.223 131 P CA -0.313 62.825 63.100 0.062 0.000 0.785 131 P CB 0.311 32.044 31.700 0.054 0.000 0.923 132 c N -2.109 116.536 118.600 0.075 0.000 3.336 132 c HA 0.957 5.527 4.570 -0.000 0.000 0.352 132 c C 0.626 174.753 174.090 0.062 0.000 1.567 132 c CA 0.285 56.654 56.329 0.067 0.000 1.328 132 c CB 0.842 43.401 42.510 0.081 0.000 1.922 132 c HN 0.988 nan 8.230 nan 0.000 0.439 133 G N -0.125 108.705 108.800 0.050 0.000 2.632 133 G HA2 0.293 4.252 3.960 -0.000 0.000 0.224 133 G HA3 0.293 4.252 3.960 -0.000 0.000 0.224 133 G C 0.540 175.454 174.900 0.025 0.000 1.341 133 G CA 1.235 46.357 45.100 0.036 0.000 0.880 133 G HN 2.118 nan 8.290 nan 0.000 0.566 134 K N -1.152 119.256 120.400 0.013 0.000 2.009 134 K HA -0.120 4.200 4.320 -0.000 0.000 0.210 134 K C 2.166 178.774 176.600 0.014 0.000 1.049 134 K CA 2.719 59.011 56.287 0.007 0.000 0.929 134 K CB -0.998 31.499 32.500 -0.006 0.000 0.714 134 K HN 0.711 nan 8.250 nan 0.000 0.440 135 D N -0.546 119.867 120.400 0.021 0.000 2.348 135 D HA 0.150 4.790 4.640 -0.000 0.000 0.216 135 D C 1.437 177.756 176.300 0.031 0.000 0.970 135 D CA 0.928 54.945 54.000 0.028 0.000 0.889 135 D CB 0.195 41.020 40.800 0.042 0.000 0.912 135 D HN 0.524 nan 8.370 nan 0.000 0.524 136 A N -0.436 122.404 122.820 0.032 0.000 2.415 136 A HA 0.540 4.860 4.320 -0.000 0.000 0.248 136 A C 1.602 179.200 177.584 0.022 0.000 1.299 136 A CA 0.384 52.440 52.037 0.031 0.000 0.899 136 A CB -0.347 18.676 19.000 0.038 0.000 0.997 136 A HN 0.160 nan 8.150 nan 0.000 0.506 137 G N -1.856 106.955 108.800 0.018 0.000 2.136 137 G HA2 0.146 4.106 3.960 -0.000 0.000 0.242 137 G HA3 0.146 4.106 3.960 -0.000 0.000 0.242 137 G C 1.391 176.299 174.900 0.012 0.000 0.989 137 G CA 0.671 45.779 45.100 0.013 0.000 0.682 137 G HN 2.112 nan 8.290 nan 0.000 0.522 138 G N -1.165 107.644 108.800 0.015 0.000 2.157 138 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.248 138 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.248 138 G C 0.401 175.311 174.900 0.017 0.000 0.979 138 G CA 1.090 46.198 45.100 0.014 0.000 0.650 138 G HN 1.236 nan 8.290 nan 0.000 0.529 139 R N 0.414 120.927 120.500 0.021 0.000 2.585 139 R HA 0.406 4.746 4.340 -0.000 0.000 0.275 139 R C 1.068 177.388 176.300 0.032 0.000 1.018 139 R CA 0.639 56.754 56.100 0.024 0.000 1.072 139 R CB 0.451 30.767 30.300 0.027 0.000 0.953 139 R HN 0.787 nan 8.270 nan 0.000 0.419 140 V N 2.007 121.938 119.914 0.030 0.000 3.177 140 V HA 0.536 4.655 4.120 -0.000 0.000 0.319 140 V C -0.092 176.030 176.094 0.047 0.000 1.125 140 V CA -1.006 61.316 62.300 0.037 0.000 1.029 140 V CB 1.616 33.453 31.823 0.024 0.000 1.119 140 V HN 0.837 nan 8.190 nan 0.000 0.452 141 c N 1.781 120.419 118.600 0.062 0.000 2.382 141 c HA 0.727 5.297 4.570 -0.000 0.000 0.363 141 c C 1.164 175.276 174.090 0.036 0.000 1.213 141 c CA 0.321 56.706 56.329 0.093 0.000 2.363 141 c CB 0.686 43.301 42.510 0.175 0.000 2.397 141 c HN 1.193 nan 8.230 nan 0.000 0.573 142 T N -0.709 113.868 114.554 0.039 0.000 2.847 142 T HA 0.308 4.658 4.350 -0.000 0.000 0.279 142 T C 0.388 174.887 174.700 -0.335 0.000 0.984 142 T CA -0.170 61.885 62.100 -0.075 0.000 0.988 142 T CB 0.136 68.990 68.868 -0.023 0.000 1.040 142 T HN 0.786 nan 8.240 nan 0.000 0.528 143 N N 0.655 119.129 118.700 -0.378 0.000 2.732 143 N HA -0.273 4.467 4.740 -0.000 0.000 0.250 143 N C 0.424 175.605 175.510 -0.548 0.000 1.097 143 N CA 1.153 53.849 53.050 -0.591 0.000 0.812 143 N CB -1.927 35.880 38.487 -1.133 0.000 1.148 143 N HN 0.970 nan 8.380 nan 0.000 0.572 144 N N -1.673 116.833 118.700 -0.323 0.000 2.754 144 N HA -0.242 4.498 4.740 -0.000 0.000 0.248 144 N C -1.173 174.274 175.510 -0.105 0.000 1.093 144 N CA 0.372 53.323 53.050 -0.164 0.000 0.699 144 N CB -0.884 37.534 38.487 -0.116 0.000 1.016 144 N HN 0.355 nan 8.380 nan 0.000 0.552 145 Y N 0.353 120.645 120.300 -0.013 0.000 2.397 145 Y HA 0.176 4.726 4.550 -0.000 0.000 0.335 145 Y C 1.319 177.222 175.900 0.005 0.000 1.213 145 Y CA -0.487 57.599 58.100 -0.023 0.000 1.391 145 Y CB 0.674 39.105 38.460 -0.049 0.000 1.293 145 Y HN 0.090 nan 8.280 nan 0.000 0.557 146 c N 2.021 120.744 118.600 0.205 0.000 2.593 146 c HA 0.231 4.800 4.570 -0.000 0.000 0.409 146 c C 0.654 174.862 174.090 0.197 0.000 1.304 146 c CA -1.230 55.199 56.329 0.166 0.000 2.007 146 c CB -0.408 42.204 42.510 0.170 0.000 2.614 146 c HN 0.907 nan 8.230 nan 0.000 0.585 147 c N 5.596 124.293 118.600 0.163 0.000 2.203 147 c HA 0.516 5.086 4.570 -0.000 0.000 0.325 147 c C 1.026 175.209 174.090 0.155 0.000 1.156 147 c CA -0.389 56.041 56.329 0.168 0.000 1.597 147 c CB -1.586 40.990 42.510 0.111 0.000 2.148 147 c HN 1.096 nan 8.230 nan 0.000 0.472 148 S N 4.910 120.738 115.700 0.214 0.000 2.563 148 S HA 0.028 4.498 4.470 -0.000 0.000 0.269 148 S C 1.338 175.958 174.600 0.034 0.000 1.364 148 S CA 0.362 58.616 58.200 0.090 0.000 1.010 148 S CB 0.527 63.715 63.200 -0.020 0.000 0.877 148 S HN 0.944 nan 8.310 nan 0.000 0.549 149 K N 0.082 120.443 120.400 -0.066 0.000 2.281 149 K HA -0.125 4.194 4.320 -0.000 0.000 0.203 149 K C 1.190 177.647 176.600 -0.239 0.000 1.046 149 K CA 1.462 57.631 56.287 -0.197 0.000 0.938 149 K CB -0.399 31.896 32.500 -0.342 0.000 0.737 149 K HN 0.778 nan 8.250 nan 0.000 0.458 150 W N 0.976 122.252 121.300 -0.039 0.000 2.905 150 W HA 0.189 4.849 4.660 -0.000 0.000 0.251 150 W C 0.746 177.263 176.519 -0.004 0.000 1.305 150 W CA 0.599 57.927 57.345 -0.029 0.000 1.465 150 W CB 0.461 29.891 29.460 -0.051 0.000 1.122 150 W HN 0.414 nan 8.180 nan 0.000 0.659 151 G N 0.638 109.552 108.800 0.190 0.000 2.215 151 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.198 151 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.198 151 G C -0.358 174.635 174.900 0.155 0.000 1.047 151 G CA -0.167 45.018 45.100 0.142 0.000 0.747 151 G HN 0.026 nan 8.290 nan 0.000 0.495 152 S N -0.839 114.981 115.700 0.200 0.000 2.532 152 S HA 0.627 5.097 4.470 -0.000 0.000 0.299 152 S C 0.390 175.173 174.600 0.304 0.000 1.105 152 S CA -0.533 57.800 58.200 0.223 0.000 1.018 152 S CB 1.919 65.261 63.200 0.237 0.000 1.021 152 S HN 0.607 nan 8.310 nan 0.000 0.483 153 c N 2.633 121.332 118.600 0.164 0.000 2.605 153 c HA 0.890 5.460 4.570 -0.000 0.000 0.404 153 c C 1.263 175.207 174.090 -0.243 0.000 1.284 153 c CA 0.111 56.478 56.329 0.064 0.000 2.199 153 c CB -0.188 42.358 42.510 0.060 0.000 2.647 153 c HN 1.131 nan 8.230 nan 0.000 0.604 154 G N 1.484 109.982 108.800 -0.503 0.000 2.335 154 G HA2 0.498 4.458 3.960 -0.000 0.000 0.291 154 G HA3 0.498 4.458 3.960 -0.000 0.000 0.291 154 G C -1.870 172.591 174.900 -0.732 0.000 1.261 154 G CA -0.550 43.894 45.100 -1.094 0.000 0.871 154 G HN 0.618 nan 8.290 nan 0.000 0.491 155 I N 0.369 120.536 120.570 -0.671 0.000 2.619 155 I HA 0.708 4.878 4.170 -0.000 0.000 0.292 155 I C 0.360 176.469 176.117 -0.013 0.000 1.100 155 I CA -0.001 61.189 61.300 -0.183 0.000 1.043 155 I CB 2.133 40.080 38.000 -0.088 0.000 1.239 155 I HN 1.602 nan 8.210 nan 0.000 0.420 156 G N 5.389 114.271 108.800 0.136 0.000 2.351 156 G HA2 0.031 3.991 3.960 -0.000 0.000 0.353 156 G HA3 0.031 3.991 3.960 -0.000 0.000 0.353 156 G C -2.987 172.025 174.900 0.186 0.000 1.358 156 G CA -0.794 44.410 45.100 0.173 0.000 0.995 156 G HN 0.345 nan 8.290 nan 0.000 0.611 157 P HA -0.011 nan 4.420 nan 0.000 0.216 157 P C 1.927 179.261 177.300 0.057 0.000 1.153 157 P CA 2.132 65.277 63.100 0.075 0.000 0.858 157 P CB 0.038 31.768 31.700 0.050 0.000 0.789 158 G N -3.271 105.549 108.800 0.034 0.000 2.848 158 G HA2 -0.149 3.810 3.960 -0.000 0.000 0.208 158 G HA3 -0.149 3.810 3.960 -0.000 0.000 0.208 158 G C 0.653 175.404 174.900 -0.247 0.000 1.152 158 G CA 0.351 45.389 45.100 -0.103 0.000 0.789 158 G HN 0.267 nan 8.290 nan 0.000 0.531 159 Y N -1.873 118.454 120.300 0.046 0.000 2.638 159 Y HA 0.184 4.733 4.550 -0.000 0.000 0.275 159 Y C 2.330 178.255 175.900 0.041 0.000 1.122 159 Y CA -0.013 58.114 58.100 0.046 0.000 1.266 159 Y CB 0.415 38.894 38.460 0.032 0.000 1.317 159 Y HN 0.186 nan 8.280 nan 0.000 0.501 160 c N -0.416 118.296 118.600 0.186 0.000 3.019 160 c HA 0.446 5.015 4.570 -0.000 0.000 0.295 160 c C 2.040 176.172 174.090 0.069 0.000 1.256 160 c CA 0.182 56.581 56.329 0.118 0.000 1.706 160 c CB -0.943 41.632 42.510 0.107 0.000 2.153 160 c HN 0.579 nan 8.230 nan 0.000 0.618 161 G N 0.906 109.740 108.800 0.056 0.000 2.711 161 G HA2 0.431 4.391 3.960 -0.000 0.000 0.186 161 G HA3 0.431 4.391 3.960 -0.000 0.000 0.186 161 G C 0.352 175.259 174.900 0.011 0.000 1.635 161 G CA 0.515 45.632 45.100 0.029 0.000 1.065 161 G HN 0.591 nan 8.290 nan 0.000 0.545 162 A N -1.821 120.997 122.820 -0.003 0.000 2.498 162 A HA 0.501 4.821 4.320 -0.000 0.000 0.239 162 A C 1.536 179.096 177.584 -0.040 0.000 1.068 162 A CA 1.252 53.277 52.037 -0.020 0.000 0.766 162 A CB -0.365 18.620 19.000 -0.025 0.000 1.003 162 A HN 2.435 nan 8.150 nan 0.000 0.497 163 G N 0.135 108.904 108.800 -0.051 0.000 2.225 163 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.254 163 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.254 163 G C 0.780 175.650 174.900 -0.051 0.000 0.988 163 G CA 0.350 45.402 45.100 -0.080 0.000 0.625 163 G HN 1.757 nan 8.290 nan 0.000 0.527 164 c N 1.652 120.243 118.600 -0.015 0.000 2.590 164 c HA 0.432 5.002 4.570 -0.000 0.000 0.411 164 c C 2.020 176.118 174.090 0.013 0.000 1.420 164 c CA 1.182 57.522 56.329 0.019 0.000 1.643 164 c CB 0.015 42.549 42.510 0.040 0.000 2.528 164 c HN 0.637 nan 8.230 nan 0.000 0.606 165 Q N 2.971 122.785 119.800 0.024 0.000 2.349 165 Q HA 0.164 4.504 4.340 -0.000 0.000 0.209 165 Q C 0.777 176.792 176.000 0.024 0.000 0.920 165 Q CA 0.799 56.612 55.803 0.016 0.000 0.901 165 Q CB 0.210 28.957 28.738 0.015 0.000 1.021 165 Q HN 0.917 nan 8.270 nan 0.000 0.519 166 S N -1.769 113.956 115.700 0.041 0.000 2.661 166 S HA 0.701 5.171 4.470 -0.000 0.000 0.268 166 S C 0.002 174.634 174.600 0.053 0.000 1.162 166 S CA -0.497 57.726 58.200 0.039 0.000 0.817 166 S CB 1.371 64.591 63.200 0.033 0.000 1.141 166 S HN 0.489 nan 8.310 nan 0.000 0.477 167 G N -0.133 108.691 108.800 0.040 0.000 2.681 167 G HA2 0.294 4.254 3.960 -0.000 0.000 0.220 167 G HA3 0.294 4.254 3.960 -0.000 0.000 0.220 167 G C 0.349 175.270 174.900 0.036 0.000 1.353 167 G CA -0.031 45.094 45.100 0.042 0.000 0.872 167 G HN 2.045 nan 8.290 nan 0.000 0.557 168 G N -0.420 108.403 108.800 0.039 0.000 3.102 168 G HA2 0.432 4.392 3.960 -0.000 0.000 0.264 168 G HA3 0.432 4.392 3.960 -0.000 0.000 0.264 168 G C 0.735 175.663 174.900 0.046 0.000 0.788 168 G CA 0.737 45.856 45.100 0.033 0.000 2.029 168 G HN 1.057 nan 8.290 nan 0.000 0.608 169 c N 1.088 119.714 118.600 0.043 0.000 2.657 169 c HA 0.102 4.671 4.570 -0.000 0.000 0.404 169 c C 0.610 174.721 174.090 0.035 0.000 1.291 169 c CA -0.966 55.390 56.329 0.045 0.000 2.218 169 c CB 0.499 43.031 42.510 0.037 0.000 2.687 169 c HN 0.596 nan 8.230 nan 0.000 0.634 170 D N 1.721 122.144 120.400 0.037 0.000 2.581 170 D HA 0.230 4.870 4.640 -0.000 0.000 0.238 170 D C 0.745 177.056 176.300 0.018 0.000 1.145 170 D CA 0.820 54.836 54.000 0.028 0.000 0.866 170 D CB 0.428 41.244 40.800 0.027 0.000 1.151 170 D HN 0.760 nan 8.370 nan 0.000 0.500 171 G N 0.000 108.809 108.800 0.015 0.000 5.446 171 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 171 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 171 G CA 0.000 45.106 45.100 0.010 0.000 0.502 171 G HN 0.000 nan 8.290 nan 0.000 0.925