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 1kyi_1_N DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG QVVVGGDGQV SLGNTVMKGN ARKVRRLYNG KVLAGFAGGT DATA SEQUENCE ADAFTLFELF ERKLEMHQGH LLKSAVELAK DWRTDRALRK LEAMLIVADE DATA SEQUENCE KESLIITGIG DVVQPEEDQI LAIGSGGNYA LSAARALVEN TELSAHEIVE DATA SEQUENCE KSLRIAGDIC VFTNTNFTIE ELP 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.704 174.700 0.007 0.000 1.109 1 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 1 T CB 0.000 68.820 68.868 -0.081 0.000 0.612 2 T N 1.772 116.326 114.554 -0.000 0.000 3.066 2 T HA 0.549 4.899 4.350 0.000 0.000 0.318 2 T C -1.129 173.551 174.700 -0.034 0.000 0.979 2 T CA -0.577 61.522 62.100 -0.002 0.000 1.025 2 T CB 0.396 69.293 68.868 0.049 0.000 1.002 2 T HN 0.528 nan 8.240 nan 0.000 0.453 3 I N 3.604 124.135 120.570 -0.064 0.000 2.382 3 I HA 0.599 4.769 4.170 0.000 0.000 0.286 3 I C -0.284 175.788 176.117 -0.075 0.000 1.002 3 I CA -1.015 60.234 61.300 -0.085 0.000 1.135 3 I CB 1.447 39.384 38.000 -0.105 0.000 1.288 3 I HN 0.346 nan 8.210 nan 0.000 0.448 4 V N 5.568 125.433 119.914 -0.082 0.000 2.876 4 V HA 0.692 4.812 4.120 0.000 0.000 0.312 4 V C -0.729 175.321 176.094 -0.074 0.000 1.085 4 V CA -0.209 62.046 62.300 -0.076 0.000 0.945 4 V CB 2.407 34.181 31.823 -0.082 0.000 1.017 4 V HN 0.810 nan 8.190 nan 0.000 0.428 5 S N 4.558 120.225 115.700 -0.056 0.000 2.707 5 S HA 0.766 5.236 4.470 0.000 0.000 0.303 5 S C -1.178 173.401 174.600 -0.034 0.000 1.132 5 S CA -0.455 57.720 58.200 -0.041 0.000 1.046 5 S CB 1.253 64.438 63.200 -0.024 0.000 1.004 5 S HN 0.783 nan 8.310 nan 0.000 0.483 6 V N 4.973 124.867 119.914 -0.034 0.000 2.769 6 V HA 0.682 4.802 4.120 0.000 0.000 0.312 6 V C 0.082 176.171 176.094 -0.008 0.000 1.058 6 V CA -0.999 61.286 62.300 -0.024 0.000 0.952 6 V CB 1.859 33.662 31.823 -0.033 0.000 1.019 6 V HN 0.839 nan 8.190 nan 0.000 0.445 7 R N 3.267 123.765 120.500 -0.003 0.000 2.468 7 R HA 0.566 4.906 4.340 0.000 0.000 0.302 7 R C -1.113 175.191 176.300 0.006 0.000 1.041 7 R CA -0.568 55.536 56.100 0.006 0.000 0.899 7 R CB 0.856 31.161 30.300 0.007 0.000 1.167 7 R HN 0.711 nan 8.270 nan 0.000 0.483 8 R N 3.490 123.996 120.500 0.011 0.000 2.533 8 R HA 0.265 4.605 4.340 0.000 0.000 0.288 8 R C -0.907 175.401 176.300 0.013 0.000 1.039 8 R CA -0.837 55.269 56.100 0.010 0.000 0.909 8 R CB 1.739 32.044 30.300 0.008 0.000 1.195 8 R HN 0.837 nan 8.270 nan 0.000 0.438 9 N N 1.288 119.995 118.700 0.011 0.000 2.726 9 N HA -0.168 4.572 4.740 0.000 0.000 0.253 9 N C 0.571 176.089 175.510 0.014 0.000 1.059 9 N CA 1.265 54.322 53.050 0.011 0.000 0.701 9 N CB -0.993 37.501 38.487 0.011 0.000 0.899 9 N HN 1.109 nan 8.380 nan 0.000 0.548 10 G N -0.675 108.133 108.800 0.014 0.000 2.233 10 G HA2 -0.346 3.614 3.960 0.000 0.000 0.270 10 G HA3 -0.346 3.614 3.960 0.000 0.000 0.270 10 G C -0.121 174.791 174.900 0.020 0.000 1.011 10 G CA 0.668 45.777 45.100 0.016 0.000 0.762 10 G HN 0.528 nan 8.290 nan 0.000 0.511 11 Q N -0.769 119.044 119.800 0.022 0.000 2.337 11 Q HA 0.639 4.979 4.340 0.000 0.000 0.266 11 Q C -0.451 175.568 176.000 0.030 0.000 1.023 11 Q CA -0.615 55.205 55.803 0.029 0.000 0.829 11 Q CB 2.489 31.247 28.738 0.032 0.000 1.306 11 Q HN 0.241 nan 8.270 nan 0.000 0.449 12 V N 3.087 123.023 119.914 0.037 0.000 2.380 12 V HA 0.393 4.513 4.120 0.000 0.000 0.286 12 V C -0.270 175.850 176.094 0.044 0.000 1.015 12 V CA -0.625 61.697 62.300 0.036 0.000 0.834 12 V CB 1.796 33.643 31.823 0.040 0.000 1.009 12 V HN 0.477 nan 8.190 nan 0.000 0.428 13 V N 5.048 124.982 119.914 0.033 0.000 2.732 13 V HA 0.672 4.792 4.120 0.000 0.000 0.310 13 V C -0.349 175.745 176.094 0.001 0.000 1.053 13 V CA -0.731 61.587 62.300 0.031 0.000 0.957 13 V CB 2.352 34.187 31.823 0.021 0.000 1.018 13 V HN 0.499 nan 8.190 nan 0.000 0.452 14 V N 2.298 122.210 119.914 -0.004 0.000 2.559 14 V HA 0.713 4.833 4.120 0.000 0.000 0.289 14 V C 0.293 176.357 176.094 -0.050 0.000 1.036 14 V CA -0.040 62.246 62.300 -0.023 0.000 0.887 14 V CB 1.605 33.433 31.823 0.009 0.000 1.022 14 V HN 1.061 nan 8.190 nan 0.000 0.442 15 G N 2.414 111.155 108.800 -0.099 0.000 2.537 15 G HA2 0.904 4.864 3.960 0.000 0.000 0.323 15 G HA3 0.904 4.864 3.960 0.000 0.000 0.323 15 G C -0.298 174.537 174.900 -0.109 0.000 1.207 15 G CA -0.469 44.555 45.100 -0.126 0.000 0.976 15 G HN 1.170 nan 8.290 nan 0.000 0.487 16 G N -0.255 108.502 108.800 -0.071 0.000 2.655 16 G HA2 0.492 4.452 3.960 0.000 0.000 0.296 16 G HA3 0.492 4.452 3.960 0.000 0.000 0.296 16 G C -0.756 174.195 174.900 0.086 0.000 1.485 16 G CA -0.284 44.792 45.100 -0.039 0.000 0.869 16 G HN 0.783 nan 8.290 nan 0.000 0.540 17 D N -0.460 120.016 120.400 0.127 0.000 2.325 17 D HA 0.480 5.120 4.640 0.000 0.000 0.262 17 D C 0.747 177.061 176.300 0.024 0.000 1.263 17 D CA 0.177 54.274 54.000 0.161 0.000 1.020 17 D CB 1.296 42.172 40.800 0.127 0.000 1.117 17 D HN 0.985 nan 8.370 nan 0.000 0.545 18 G N -0.638 108.152 108.800 -0.017 0.000 4.917 18 G HA2 0.122 4.082 3.960 0.000 0.000 0.244 18 G HA3 0.122 4.082 3.960 0.000 0.000 0.244 18 G C -0.526 174.354 174.900 -0.033 0.000 1.072 18 G CA -0.407 44.672 45.100 -0.037 0.000 0.850 18 G HN 0.424 nan 8.290 nan 0.000 0.559 19 Q N 1.235 121.022 119.800 -0.022 0.000 2.368 19 Q HA 0.468 4.808 4.340 0.000 0.000 0.263 19 Q C -0.953 175.042 176.000 -0.007 0.000 1.009 19 Q CA -0.410 55.391 55.803 -0.003 0.000 0.818 19 Q CB 2.025 30.780 28.738 0.029 0.000 1.239 19 Q HN 0.078 nan 8.270 nan 0.000 0.464 20 V N 3.405 123.313 119.914 -0.010 0.000 2.368 20 V HA 0.259 4.379 4.120 0.000 0.000 0.266 20 V C -0.125 175.963 176.094 -0.010 0.000 1.045 20 V CA -0.333 61.953 62.300 -0.024 0.000 0.899 20 V CB 1.118 32.930 31.823 -0.018 0.000 1.006 20 V HN 0.696 nan 8.190 nan 0.000 0.470 21 S N 5.745 121.424 115.700 -0.035 0.000 2.508 21 S HA 0.725 5.195 4.470 0.000 0.000 0.284 21 S C -0.524 174.041 174.600 -0.059 0.000 1.192 21 S CA -0.478 57.710 58.200 -0.020 0.000 1.070 21 S CB 1.576 64.745 63.200 -0.053 0.000 1.004 21 S HN 0.590 nan 8.310 nan 0.000 0.493 22 L N 3.055 124.272 121.223 -0.010 0.000 2.406 22 L HA 0.705 5.045 4.340 0.000 0.000 0.270 22 L C 0.509 177.387 176.870 0.014 0.000 0.982 22 L CA 0.773 55.604 54.840 -0.016 0.000 0.843 22 L CB 0.233 42.291 42.059 -0.001 0.000 1.225 22 L HN 0.906 nan 8.230 nan 0.000 0.412 23 G N 4.534 113.334 108.800 -0.001 0.000 2.583 23 G HA2 -0.351 3.609 3.960 0.000 0.000 0.292 23 G HA3 -0.351 3.609 3.960 0.000 0.000 0.292 23 G C 0.472 175.448 174.900 0.127 0.000 1.203 23 G CA 0.452 45.577 45.100 0.042 0.000 0.987 23 G HN 0.723 nan 8.290 nan 0.000 0.554 24 N N 1.966 120.749 118.700 0.138 0.000 2.273 24 N HA 0.228 4.968 4.740 0.000 0.000 0.231 24 N C 0.610 176.197 175.510 0.129 0.000 1.134 24 N CA 1.052 54.217 53.050 0.190 0.000 0.856 24 N CB 0.666 39.221 38.487 0.114 0.000 1.068 24 N HN 0.972 nan 8.380 nan 0.000 0.510 25 T N -2.508 112.109 114.554 0.105 0.000 2.940 25 T HA 0.551 4.901 4.350 0.000 0.000 0.288 25 T C 0.058 174.803 174.700 0.076 0.000 1.033 25 T CA -0.652 61.490 62.100 0.069 0.000 1.033 25 T CB 2.270 71.164 68.868 0.043 0.000 1.079 25 T HN -0.261 nan 8.240 nan 0.000 0.496 26 V N 3.543 123.489 119.914 0.054 0.000 2.347 26 V HA 0.297 4.417 4.120 0.000 0.000 0.280 26 V C 1.126 177.237 176.094 0.027 0.000 1.021 26 V CA -0.647 61.681 62.300 0.046 0.000 0.847 26 V CB 0.957 32.802 31.823 0.037 0.000 0.990 26 V HN 1.068 nan 8.190 nan 0.000 0.444 27 M N 3.986 123.599 119.600 0.022 0.000 2.299 27 M HA 0.223 4.703 4.480 0.000 0.000 0.264 27 M C 0.843 177.152 176.300 0.014 0.000 1.095 27 M CA 1.515 56.825 55.300 0.016 0.000 1.165 27 M CB 0.375 32.984 32.600 0.014 0.000 1.349 27 M HN 0.492 nan 8.290 nan 0.000 0.446 28 K N -0.598 119.810 120.400 0.012 0.000 2.482 28 K HA 0.405 4.725 4.320 0.000 0.000 0.251 28 K C -0.304 176.297 176.600 0.003 0.000 0.936 28 K CA -0.260 56.033 56.287 0.010 0.000 0.791 28 K CB 1.803 34.313 32.500 0.017 0.000 1.213 28 K HN 0.163 nan 8.250 nan 0.000 0.428 29 G N 2.222 111.020 108.800 -0.003 0.000 3.519 29 G HA2 0.007 3.967 3.960 0.000 0.000 0.269 29 G HA3 0.007 3.967 3.960 0.000 0.000 0.269 29 G C 0.202 175.086 174.900 -0.027 0.000 1.028 29 G CA -0.155 44.935 45.100 -0.016 0.000 0.809 29 G HN 0.743 nan 8.290 nan 0.000 0.521 30 N N 0.105 118.796 118.700 -0.014 0.000 2.317 30 N HA 0.301 5.041 4.740 0.000 0.000 0.199 30 N C 1.105 176.614 175.510 -0.002 0.000 1.145 30 N CA 0.394 53.436 53.050 -0.012 0.000 0.882 30 N CB -0.042 38.445 38.487 -0.001 0.000 1.113 30 N HN 0.162 nan 8.380 nan 0.000 0.486 31 A N 1.301 124.124 122.820 0.004 0.000 2.608 31 A HA -0.161 4.159 4.320 0.000 0.000 0.247 31 A C 0.112 177.691 177.584 -0.008 0.000 0.972 31 A CA 0.339 52.382 52.037 0.011 0.000 0.838 31 A CB -0.217 18.780 19.000 -0.004 0.000 0.856 31 A HN 0.401 nan 8.150 nan 0.000 0.478 32 R N 2.519 123.031 120.500 0.019 0.000 2.210 32 R HA 0.181 4.521 4.340 0.000 0.000 0.338 32 R C 0.546 176.776 176.300 -0.116 0.000 1.062 32 R CA -0.282 55.814 56.100 -0.006 0.000 0.902 32 R CB 0.856 31.189 30.300 0.056 0.000 1.050 32 R HN 0.749 nan 8.270 nan 0.000 0.461 33 K N 1.252 121.493 120.400 -0.265 0.000 2.352 33 K HA 0.109 4.429 4.320 0.000 0.000 0.194 33 K C 0.202 176.335 176.600 -0.779 0.000 1.038 33 K CA 0.437 56.317 56.287 -0.678 0.000 1.023 33 K CB 0.802 32.995 32.500 -0.511 0.000 0.840 33 K HN 0.220 nan 8.250 nan 0.000 0.519 34 V N 3.612 123.339 119.914 -0.312 0.000 2.357 34 V HA 0.269 4.389 4.120 0.000 0.000 0.284 34 V C -0.098 176.004 176.094 0.014 0.000 1.018 34 V CA -0.803 61.411 62.300 -0.142 0.000 0.841 34 V CB 1.307 33.091 31.823 -0.065 0.000 0.991 34 V HN 0.120 nan 8.190 nan 0.000 0.437 35 R N 3.552 124.127 120.500 0.124 0.000 2.828 35 R HA 0.667 5.007 4.340 0.000 0.000 0.264 35 R C -0.436 176.052 176.300 0.313 0.000 1.022 35 R CA -0.940 55.304 56.100 0.240 0.000 1.021 35 R CB 1.932 32.414 30.300 0.303 0.000 1.163 35 R HN 0.564 nan 8.270 nan 0.000 0.494 36 R N 0.676 121.356 120.500 0.301 0.000 2.474 36 R HA 0.572 4.912 4.340 0.000 0.000 0.295 36 R C -0.362 176.110 176.300 0.286 0.000 0.980 36 R CA -0.576 55.681 56.100 0.261 0.000 0.934 36 R CB 1.235 31.642 30.300 0.179 0.000 1.101 36 R HN 0.317 nan 8.270 nan 0.000 0.469 37 L N 2.074 123.451 121.223 0.256 0.000 2.333 37 L HA 0.354 4.694 4.340 0.000 0.000 0.263 37 L C -0.682 176.323 176.870 0.224 0.000 1.014 37 L CA -1.022 53.940 54.840 0.202 0.000 0.820 37 L CB 1.515 43.691 42.059 0.194 0.000 1.352 37 L HN 0.712 nan 8.230 nan 0.000 0.421 38 Y N 4.482 124.780 120.300 -0.004 0.000 3.018 38 Y HA -0.330 4.220 4.550 0.000 0.000 0.181 38 Y C 0.775 176.679 175.900 0.007 0.000 1.542 38 Y CA 0.849 58.938 58.100 -0.018 0.000 0.975 38 Y CB -1.173 37.269 38.460 -0.030 0.000 1.379 38 Y HN 0.878 nan 8.280 nan 0.000 0.423 39 N N -0.451 118.230 118.700 -0.031 0.000 2.713 39 N HA -0.230 4.510 4.740 0.000 0.000 0.251 39 N C 0.954 176.504 175.510 0.065 0.000 1.117 39 N CA 2.111 55.150 53.050 -0.018 0.000 0.770 39 N CB -1.373 37.059 38.487 -0.093 0.000 1.137 39 N HN 1.723 nan 8.380 nan 0.000 0.566 40 G N -2.305 106.564 108.800 0.116 0.000 2.148 40 G HA2 -0.211 3.749 3.960 0.000 0.000 0.203 40 G HA3 -0.211 3.749 3.960 0.000 0.000 0.203 40 G C 0.842 175.826 174.900 0.140 0.000 0.993 40 G CA 1.336 46.508 45.100 0.121 0.000 0.661 40 G HN 0.870 nan 8.290 nan 0.000 0.518 41 K N -0.768 119.747 120.400 0.192 0.000 2.186 41 K HA 0.703 5.023 4.320 0.000 0.000 0.202 41 K C 1.519 178.200 176.600 0.136 0.000 1.052 41 K CA 2.007 58.398 56.287 0.174 0.000 0.965 41 K CB -0.040 32.605 32.500 0.242 0.000 0.746 41 K HN 2.008 nan 8.250 nan 0.000 0.457 42 V N -2.247 117.767 119.914 0.167 0.000 2.876 42 V HA 0.734 4.854 4.120 0.000 0.000 0.312 42 V C -0.614 175.605 176.094 0.210 0.000 1.085 42 V CA -1.385 61.019 62.300 0.174 0.000 0.945 42 V CB 1.732 33.672 31.823 0.194 0.000 1.017 42 V HN 0.188 nan 8.190 nan 0.000 0.428 43 L N 3.580 124.919 121.223 0.194 0.000 2.309 43 L HA 0.925 5.265 4.340 0.000 0.000 0.282 43 L C 0.273 177.283 176.870 0.233 0.000 1.036 43 L CA -0.520 54.436 54.840 0.194 0.000 0.806 43 L CB 1.729 43.866 42.059 0.129 0.000 1.220 43 L HN 1.024 nan 8.230 nan 0.000 0.429 44 A N 2.006 124.996 122.820 0.282 0.000 2.381 44 A HA 0.787 5.107 4.320 0.000 0.000 0.299 44 A C -0.377 177.343 177.584 0.227 0.000 1.049 44 A CA -0.367 51.864 52.037 0.325 0.000 0.715 44 A CB 1.607 20.983 19.000 0.627 0.000 1.222 44 A HN 0.741 nan 8.150 nan 0.000 0.428 45 G N 1.302 110.175 108.800 0.122 0.000 2.530 45 G HA2 0.720 4.680 3.960 0.000 0.000 0.316 45 G HA3 0.720 4.680 3.960 0.000 0.000 0.316 45 G C -0.709 174.194 174.900 0.005 0.000 1.298 45 G CA -0.553 44.507 45.100 -0.066 0.000 0.948 45 G HN 0.931 nan 8.290 nan 0.000 0.486 46 F N 0.347 120.227 119.950 -0.115 0.000 2.598 46 F HA 0.932 5.459 4.527 0.000 0.000 0.327 46 F C 0.037 175.759 175.800 -0.130 0.000 1.057 46 F CA -2.150 55.779 58.000 -0.119 0.000 0.957 46 F CB 1.964 40.875 39.000 -0.150 0.000 1.278 46 F HN 0.741 nan 8.300 nan 0.000 0.484 47 A N -0.006 122.853 122.820 0.065 0.000 2.566 47 A HA 0.700 5.020 4.320 0.000 0.000 0.297 47 A C -0.131 177.444 177.584 -0.014 0.000 1.059 47 A CA -0.308 51.712 52.037 -0.028 0.000 0.691 47 A CB 1.041 20.003 19.000 -0.065 0.000 1.282 47 A HN 2.294 nan 8.150 nan 0.000 0.401 48 G N 0.254 109.024 108.800 -0.049 0.000 2.244 48 G HA2 0.558 4.518 3.960 0.000 0.000 0.163 48 G HA3 0.558 4.518 3.960 0.000 0.000 0.163 48 G C 1.197 176.058 174.900 -0.065 0.000 1.064 48 G CA 0.729 45.794 45.100 -0.058 0.000 0.757 48 G HN 2.962 nan 8.290 nan 0.000 0.484 49 G N 0.161 108.909 108.800 -0.085 0.000 3.038 49 G HA2 0.270 4.231 3.960 0.000 0.000 0.241 49 G HA3 0.270 4.231 3.960 0.000 0.000 0.241 49 G C 1.686 176.537 174.900 -0.082 0.000 0.968 49 G CA 1.036 46.085 45.100 -0.085 0.000 0.949 49 G HN 2.445 nan 8.290 nan 0.000 0.394 50 T N 0.692 115.173 114.554 -0.122 0.000 1.696 50 T HA -0.253 4.097 4.350 0.000 0.000 0.110 50 T C 2.728 177.370 174.700 -0.097 0.000 1.926 50 T CA 3.540 65.529 62.100 -0.183 0.000 0.857 50 T CB -1.181 67.646 68.868 -0.069 0.000 0.808 50 T HN 2.474 nan 8.240 nan 0.000 0.389 51 A N 2.568 125.411 122.820 0.038 0.000 2.018 51 A HA -0.393 3.927 4.320 0.000 0.000 0.250 51 A C 2.000 179.646 177.584 0.103 0.000 2.130 51 A CA 3.526 55.627 52.037 0.106 0.000 0.912 51 A CB -1.832 17.210 19.000 0.071 0.000 0.799 51 A HN 0.915 nan 8.150 nan 0.000 0.504 52 D N -0.504 119.931 120.400 0.058 0.000 2.116 52 D HA 0.010 4.650 4.640 0.000 0.000 0.193 52 D C 2.201 178.536 176.300 0.060 0.000 0.998 52 D CA 1.958 55.998 54.000 0.067 0.000 0.836 52 D CB -0.392 40.431 40.800 0.037 0.000 0.951 52 D HN 0.596 nan 8.370 nan 0.000 0.449 53 A N -0.299 122.518 122.820 -0.004 0.000 1.948 53 A HA -0.216 4.104 4.320 0.000 0.000 0.220 53 A C 2.049 179.563 177.584 -0.116 0.000 1.177 53 A CA 1.252 53.260 52.037 -0.047 0.000 0.636 53 A CB -0.958 18.000 19.000 -0.070 0.000 0.815 53 A HN 0.287 nan 8.150 nan 0.000 0.449 54 F N -0.303 119.574 119.950 -0.121 0.000 2.147 54 F HA -0.113 4.414 4.527 0.000 0.000 0.291 54 F C 3.060 178.864 175.800 0.006 0.000 1.093 54 F CA 1.228 59.134 58.000 -0.157 0.000 1.263 54 F CB -0.248 38.700 39.000 -0.088 0.000 1.036 54 F HN 0.370 nan 8.300 nan 0.000 0.481 55 T N -0.427 114.275 114.554 0.246 0.000 2.897 55 T HA -0.223 4.127 4.350 0.000 0.000 0.271 55 T C 1.732 176.544 174.700 0.187 0.000 1.084 55 T CA 1.214 63.417 62.100 0.170 0.000 1.123 55 T CB -0.543 68.408 68.868 0.138 0.000 0.865 55 T HN 0.224 nan 8.240 nan 0.000 0.496 56 L N -0.568 120.782 121.223 0.211 0.000 2.131 56 L HA 0.244 4.584 4.340 0.000 0.000 0.206 56 L C 2.062 179.096 176.870 0.273 0.000 1.087 56 L CA 1.288 56.277 54.840 0.249 0.000 0.767 56 L CB -0.821 41.357 42.059 0.197 0.000 0.917 56 L HN 0.306 nan 8.230 nan 0.000 0.441 57 F N 1.204 121.189 119.950 0.057 0.000 2.075 57 F HA -0.152 4.375 4.527 0.000 0.000 0.297 57 F C 2.485 178.355 175.800 0.117 0.000 1.113 57 F CA 2.290 60.324 58.000 0.057 0.000 1.218 57 F CB -0.996 37.930 39.000 -0.124 0.000 0.984 57 F HN 0.239 nan 8.300 nan 0.000 0.472 58 E N 0.688 120.904 120.200 0.025 0.000 2.038 58 E HA -0.210 4.140 4.350 0.000 0.000 0.195 58 E C 1.925 178.488 176.600 -0.061 0.000 1.000 58 E CA 1.757 58.090 56.400 -0.113 0.000 0.803 58 E CB -1.365 28.315 29.700 -0.033 0.000 0.750 58 E HN 0.385 nan 8.360 nan 0.000 0.448 59 L N -0.852 120.393 121.223 0.036 0.000 2.261 59 L HA -0.009 4.331 4.340 0.000 0.000 0.216 59 L C 2.244 179.162 176.870 0.080 0.000 1.114 59 L CA 1.500 56.362 54.840 0.038 0.000 0.777 59 L CB -0.565 41.530 42.059 0.060 0.000 0.910 59 L HN 0.532 nan 8.230 nan 0.000 0.440 60 F N -0.619 119.303 119.950 -0.047 0.000 2.664 60 F HA 0.007 4.534 4.527 0.000 0.000 0.296 60 F C 2.293 178.040 175.800 -0.088 0.000 1.125 60 F CA 0.686 58.664 58.000 -0.038 0.000 1.444 60 F CB 0.060 39.074 39.000 0.023 0.000 1.114 60 F HN 0.188 nan 8.300 nan 0.000 0.576 61 E N 0.483 120.570 120.200 -0.188 0.000 2.042 61 E HA -0.124 4.226 4.350 0.000 0.000 0.189 61 E C 2.475 178.964 176.600 -0.185 0.000 0.974 61 E CA 1.028 57.272 56.400 -0.260 0.000 0.806 61 E CB -0.073 29.443 29.700 -0.307 0.000 0.769 61 E HN 0.268 nan 8.360 nan 0.000 0.451 62 R N 0.993 121.412 120.500 -0.135 0.000 2.355 62 R HA -0.109 4.232 4.340 0.000 0.000 0.219 62 R C 1.785 178.038 176.300 -0.078 0.000 1.107 62 R CA 1.729 57.776 56.100 -0.090 0.000 1.021 62 R CB -0.690 29.567 30.300 -0.071 0.000 0.852 62 R HN -0.038 nan 8.270 nan 0.000 0.475 63 K N -0.943 119.371 120.400 -0.144 0.000 2.370 63 K HA 0.397 4.717 4.320 0.000 0.000 0.194 63 K C 1.749 178.229 176.600 -0.199 0.000 1.070 63 K CA 0.191 56.377 56.287 -0.167 0.000 0.998 63 K CB 0.353 32.713 32.500 -0.234 0.000 0.911 63 K HN 0.358 nan 8.250 nan 0.000 0.533 64 L N 0.364 121.425 121.223 -0.270 0.000 2.145 64 L HA 0.046 4.386 4.340 0.000 0.000 0.201 64 L C 1.445 178.347 176.870 0.053 0.000 1.075 64 L CA 1.172 55.877 54.840 -0.225 0.000 0.773 64 L CB -0.154 41.717 42.059 -0.314 0.000 0.936 64 L HN 0.211 nan 8.230 nan 0.000 0.451 65 E N 0.031 120.283 120.200 0.088 0.000 2.545 65 E HA 0.381 4.731 4.350 0.000 0.000 0.271 65 E C 0.572 177.200 176.600 0.047 0.000 1.508 65 E CA 0.795 57.263 56.400 0.113 0.000 1.774 65 E CB -0.462 29.229 29.700 -0.014 0.000 1.460 65 E HN 0.408 nan 8.360 nan 0.000 0.449 66 M N -0.876 118.770 119.600 0.077 0.000 2.914 66 M HA 0.386 4.866 4.480 0.000 0.000 0.482 66 M C 0.392 176.698 176.300 0.010 0.000 1.307 66 M CA 0.443 55.776 55.300 0.055 0.000 0.894 66 M CB -0.509 32.154 32.600 0.104 0.000 1.929 66 M HN 0.425 nan 8.290 nan 0.000 0.649 67 H N -0.264 118.744 119.070 -0.103 0.000 3.192 67 H HA 0.482 5.038 4.556 0.000 0.000 0.247 67 H C 0.425 175.545 175.328 -0.347 0.000 1.203 67 H CA 0.422 56.371 56.048 -0.165 0.000 0.973 67 H CB 0.427 30.118 29.762 -0.118 0.000 2.500 67 H HN 0.698 nan 8.280 nan 0.000 0.678 68 Q N -0.114 119.578 119.800 -0.181 0.000 2.481 68 Q HA -0.234 4.106 4.340 0.000 0.000 0.272 68 Q C 1.110 176.770 176.000 -0.567 0.000 1.157 68 Q CA 0.870 56.515 55.803 -0.264 0.000 0.935 68 Q CB -1.820 26.646 28.738 -0.453 0.000 1.338 68 Q HN 0.779 nan 8.270 nan 0.000 0.494 69 G N -0.289 108.078 108.800 -0.722 0.000 2.160 69 G HA2 -0.350 3.610 3.960 0.000 0.000 0.251 69 G HA3 -0.350 3.610 3.960 0.000 0.000 0.251 69 G C -0.249 174.437 174.900 -0.356 0.000 1.008 69 G CA 0.467 44.961 45.100 -1.010 0.000 0.724 69 G HN 0.753 nan 8.290 nan 0.000 0.514 70 H N -0.097 118.837 119.070 -0.227 0.000 3.205 70 H HA 0.309 4.865 4.556 0.000 0.000 0.262 70 H C 1.793 177.068 175.328 -0.087 0.000 1.333 70 H CA -0.579 55.403 56.048 -0.110 0.000 1.499 70 H CB 0.737 30.481 29.762 -0.030 0.000 1.609 70 H HN 0.212 nan 8.280 nan 0.000 0.498 71 L N 3.120 124.375 121.223 0.054 0.000 1.987 71 L HA -0.319 4.021 4.340 0.000 0.000 0.230 71 L C 2.090 179.051 176.870 0.152 0.000 1.089 71 L CA 1.650 56.561 54.840 0.118 0.000 0.802 71 L CB -0.624 41.519 42.059 0.140 0.000 0.905 71 L HN 0.505 nan 8.230 nan 0.000 0.441 72 L N -0.178 121.105 121.223 0.100 0.000 2.013 72 L HA -0.261 4.079 4.340 0.000 0.000 0.212 72 L C 2.811 179.725 176.870 0.074 0.000 1.073 72 L CA 2.924 57.813 54.840 0.081 0.000 0.753 72 L CB -1.411 40.670 42.059 0.037 0.000 0.890 72 L HN 0.447 nan 8.230 nan 0.000 0.432 73 K N -1.552 118.886 120.400 0.064 0.000 2.057 73 K HA -0.087 4.233 4.320 0.000 0.000 0.206 73 K C 2.162 178.722 176.600 -0.066 0.000 1.050 73 K CA 1.652 57.965 56.287 0.044 0.000 0.935 73 K CB -1.369 31.213 32.500 0.137 0.000 0.715 73 K HN 0.544 nan 8.250 nan 0.000 0.439 74 S N 0.626 116.266 115.700 -0.100 0.000 2.370 74 S HA -0.035 4.435 4.470 0.000 0.000 0.226 74 S C 2.547 177.158 174.600 0.019 0.000 1.033 74 S CA 1.129 59.182 58.200 -0.245 0.000 1.011 74 S CB -0.456 62.525 63.200 -0.366 0.000 0.852 74 S HN 0.799 nan 8.310 nan 0.000 0.457 75 A N 1.490 124.461 122.820 0.250 0.000 1.851 75 A HA -0.088 4.232 4.320 0.000 0.000 0.216 75 A C 2.374 180.055 177.584 0.162 0.000 1.195 75 A CA 1.906 54.138 52.037 0.325 0.000 0.622 75 A CB -1.113 18.024 19.000 0.229 0.000 0.831 75 A HN 0.352 nan 8.150 nan 0.000 0.444 76 V N 0.219 120.188 119.914 0.091 0.000 2.490 76 V HA -0.182 3.938 4.120 0.000 0.000 0.250 76 V C 3.023 179.140 176.094 0.038 0.000 1.061 76 V CA 2.555 64.893 62.300 0.065 0.000 1.064 76 V CB -1.635 30.215 31.823 0.046 0.000 0.670 76 V HN 0.790 nan 8.190 nan 0.000 0.461 77 E N 0.281 120.466 120.200 -0.025 0.000 2.110 77 E HA -0.236 4.114 4.350 0.000 0.000 0.193 77 E C 2.079 178.655 176.600 -0.040 0.000 0.988 77 E CA 1.676 58.034 56.400 -0.071 0.000 0.804 77 E CB -0.526 29.015 29.700 -0.264 0.000 0.745 77 E HN 0.476 nan 8.360 nan 0.000 0.458 78 L N 0.368 121.596 121.223 0.009 0.000 2.044 78 L HA 0.283 4.623 4.340 0.000 0.000 0.205 78 L C 2.772 179.706 176.870 0.107 0.000 1.075 78 L CA 2.209 57.072 54.840 0.038 0.000 0.747 78 L CB -0.873 41.301 42.059 0.192 0.000 0.903 78 L HN 0.313 nan 8.230 nan 0.000 0.435 79 A N -0.019 122.928 122.820 0.212 0.000 1.908 79 A HA -0.220 4.100 4.320 0.000 0.000 0.218 79 A C 2.518 180.239 177.584 0.229 0.000 1.181 79 A CA 2.658 54.880 52.037 0.308 0.000 0.627 79 A CB -1.109 18.005 19.000 0.189 0.000 0.818 79 A HN 0.458 nan 8.150 nan 0.000 0.445 80 K N -0.341 120.124 120.400 0.108 0.000 2.360 80 K HA -0.144 4.176 4.320 0.000 0.000 0.201 80 K C 1.317 177.929 176.600 0.021 0.000 1.046 80 K CA 1.764 58.090 56.287 0.067 0.000 0.945 80 K CB -0.843 31.679 32.500 0.036 0.000 0.750 80 K HN 0.509 nan 8.250 nan 0.000 0.464 81 D N -1.609 118.755 120.400 -0.061 0.000 2.363 81 D HA -0.004 4.636 4.640 0.000 0.000 0.226 81 D C 0.960 177.078 176.300 -0.304 0.000 1.020 81 D CA 0.075 53.943 54.000 -0.221 0.000 0.892 81 D CB 0.068 40.643 40.800 -0.375 0.000 0.900 81 D HN 0.665 nan 8.370 nan 0.000 0.531 82 W N -0.042 121.266 121.300 0.013 0.000 2.968 82 W HA 0.168 4.829 4.660 0.000 0.000 0.253 82 W C 1.107 177.631 176.519 0.009 0.000 1.150 82 W CA -0.163 57.188 57.345 0.011 0.000 1.463 82 W CB 0.080 29.547 29.460 0.011 0.000 0.906 82 W HN -0.096 nan 8.180 nan 0.000 0.650 83 R N 0.971 121.605 120.500 0.223 0.000 2.404 83 R HA 0.046 4.386 4.340 0.000 0.000 0.236 83 R C 0.902 177.251 176.300 0.081 0.000 1.044 83 R CA 0.539 56.720 56.100 0.134 0.000 1.133 83 R CB -0.388 29.977 30.300 0.108 0.000 1.142 83 R HN -0.048 nan 8.270 nan 0.000 0.512 84 T N -3.535 111.059 114.554 0.068 0.000 2.893 84 T HA 0.183 4.533 4.350 0.000 0.000 0.281 84 T C 0.636 175.359 174.700 0.037 0.000 1.027 84 T CA -0.750 61.372 62.100 0.037 0.000 0.953 84 T CB 0.969 69.844 68.868 0.012 0.000 1.434 84 T HN -0.149 nan 8.240 nan 0.000 0.597 85 D N -0.093 120.321 120.400 0.024 0.000 2.091 85 D HA 0.031 4.671 4.640 0.000 0.000 0.199 85 D C 1.116 177.430 176.300 0.024 0.000 0.980 85 D CA 0.955 54.968 54.000 0.022 0.000 0.831 85 D CB -0.072 40.737 40.800 0.014 0.000 0.987 85 D HN 0.455 nan 8.370 nan 0.000 0.460 86 R N 1.027 121.535 120.500 0.014 0.000 2.296 86 R HA 0.513 4.853 4.340 0.000 0.000 0.327 86 R C -0.508 175.798 176.300 0.010 0.000 1.137 86 R CA -0.442 55.664 56.100 0.011 0.000 1.020 86 R CB 0.229 30.527 30.300 -0.002 0.000 1.110 86 R HN 0.056 nan 8.270 nan 0.000 0.499 87 A N 3.700 126.545 122.820 0.041 0.000 2.455 87 A HA 0.033 4.353 4.320 0.000 0.000 0.244 87 A C 0.148 177.746 177.584 0.024 0.000 1.099 87 A CA -0.191 51.893 52.037 0.078 0.000 0.786 87 A CB 0.308 19.395 19.000 0.146 0.000 1.051 87 A HN 0.828 nan 8.150 nan 0.000 0.508 88 L N 1.221 122.444 121.223 0.000 0.000 2.843 88 L HA 0.319 4.659 4.340 0.000 0.000 0.234 88 L C 0.795 177.772 176.870 0.178 0.000 1.264 88 L CA -0.166 54.590 54.840 -0.141 0.000 1.052 88 L CB -0.908 40.714 42.059 -0.728 0.000 1.372 88 L HN 1.098 nan 8.230 nan 0.000 0.466 89 R N 1.189 121.801 120.500 0.185 0.000 3.860 89 R HA -0.290 4.050 4.340 0.000 0.000 0.460 89 R C -0.610 175.890 176.300 0.333 0.000 0.241 89 R CA 2.016 58.242 56.100 0.210 0.000 1.452 89 R CB -0.527 29.879 30.300 0.177 0.000 1.021 89 R HN 0.351 nan 8.270 nan 0.000 0.555 90 K N -0.240 120.308 120.400 0.247 0.000 2.587 90 K HA 0.550 4.870 4.320 0.000 0.000 0.256 90 K C -1.567 175.064 176.600 0.053 0.000 0.974 90 K CA -0.340 56.013 56.287 0.110 0.000 0.855 90 K CB 1.236 33.749 32.500 0.021 0.000 1.292 90 K HN 0.316 nan 8.250 nan 0.000 0.444 91 L N 2.400 123.605 121.223 -0.030 0.000 2.295 91 L HA 0.430 4.770 4.340 0.000 0.000 0.285 91 L C 0.644 177.467 176.870 -0.078 0.000 1.035 91 L CA -0.732 54.101 54.840 -0.011 0.000 0.806 91 L CB 1.942 44.038 42.059 0.061 0.000 1.214 91 L HN 0.749 nan 8.230 nan 0.000 0.426 92 E N 3.852 124.028 120.200 -0.039 0.000 2.346 92 E HA 0.499 4.849 4.350 0.000 0.000 0.317 92 E C -0.302 176.267 176.600 -0.051 0.000 1.404 92 E CA -0.079 56.289 56.400 -0.053 0.000 1.534 92 E CB 0.279 29.956 29.700 -0.039 0.000 1.309 92 E HN 0.599 nan 8.360 nan 0.000 0.499 93 A N 1.261 124.044 122.820 -0.063 0.000 2.540 93 A HA 0.764 5.084 4.320 0.000 0.000 0.291 93 A C -1.032 176.519 177.584 -0.055 0.000 1.083 93 A CA -0.893 51.118 52.037 -0.043 0.000 0.650 93 A CB 1.230 20.226 19.000 -0.007 0.000 1.292 93 A HN 0.275 nan 8.150 nan 0.000 0.435 94 M N -0.526 119.058 119.600 -0.026 0.000 2.520 94 M HA 0.851 5.331 4.480 0.000 0.000 0.280 94 M C -2.228 174.078 176.300 0.010 0.000 1.232 94 M CA -0.711 54.567 55.300 -0.036 0.000 0.892 94 M CB 1.667 34.228 32.600 -0.065 0.000 1.728 94 M HN 0.470 nan 8.290 nan 0.000 0.475 95 L N 2.263 123.480 121.223 -0.011 0.000 2.354 95 L HA 0.696 5.036 4.340 0.000 0.000 0.269 95 L C -0.971 175.874 176.870 -0.043 0.000 1.005 95 L CA -0.540 54.307 54.840 0.011 0.000 0.819 95 L CB 2.293 44.345 42.059 -0.012 0.000 1.311 95 L HN 0.715 nan 8.230 nan 0.000 0.423 96 I N 3.423 123.985 120.570 -0.013 0.000 2.382 96 I HA 0.465 4.635 4.170 0.000 0.000 0.285 96 I C -0.663 175.452 176.117 -0.002 0.000 1.007 96 I CA -0.881 60.402 61.300 -0.028 0.000 1.142 96 I CB 1.630 39.616 38.000 -0.023 0.000 1.289 96 I HN 0.319 nan 8.210 nan 0.000 0.453 97 V N 3.388 123.282 119.914 -0.033 0.000 2.555 97 V HA 1.021 5.141 4.120 0.000 0.000 0.302 97 V C -0.328 175.808 176.094 0.070 0.000 1.038 97 V CA -0.427 61.891 62.300 0.029 0.000 0.887 97 V CB 1.569 33.335 31.823 -0.094 0.000 0.991 97 V HN 0.804 nan 8.190 nan 0.000 0.434 98 A N 3.423 126.312 122.820 0.115 0.000 2.555 98 A HA 0.804 5.124 4.320 0.000 0.000 0.297 98 A C -1.162 176.484 177.584 0.104 0.000 1.060 98 A CA -0.226 51.867 52.037 0.093 0.000 0.710 98 A CB 1.746 20.781 19.000 0.059 0.000 1.282 98 A HN 1.242 nan 8.150 nan 0.000 0.399 99 D N 1.132 121.585 120.400 0.087 0.000 2.689 99 D HA 0.634 5.274 4.640 0.000 0.000 0.255 99 D C 1.083 177.416 176.300 0.055 0.000 1.113 99 D CA 0.263 54.308 54.000 0.076 0.000 1.115 99 D CB 0.124 40.963 40.800 0.065 0.000 1.334 99 D HN 0.555 nan 8.370 nan 0.000 0.621 100 E N -0.632 119.598 120.200 0.049 0.000 2.118 100 E HA -0.132 4.218 4.350 0.000 0.000 0.195 100 E C 2.030 178.648 176.600 0.029 0.000 0.992 100 E CA 3.108 59.531 56.400 0.038 0.000 0.804 100 E CB -1.311 28.411 29.700 0.036 0.000 0.741 100 E HN 0.707 nan 8.360 nan 0.000 0.458 101 K N 0.458 120.874 120.400 0.027 0.000 1.992 101 K HA 0.116 4.436 4.320 0.000 0.000 0.210 101 K C 1.485 178.096 176.600 0.019 0.000 1.036 101 K CA 1.238 57.535 56.287 0.017 0.000 0.946 101 K CB -0.036 32.468 32.500 0.007 0.000 0.742 101 K HN 0.444 nan 8.250 nan 0.000 0.442 102 E N -0.583 119.633 120.200 0.026 0.000 2.334 102 E HA 0.526 4.876 4.350 0.000 0.000 0.256 102 E C -1.023 175.600 176.600 0.038 0.000 0.958 102 E CA -0.459 55.958 56.400 0.028 0.000 0.821 102 E CB 1.855 31.571 29.700 0.027 0.000 1.269 102 E HN 0.512 nan 8.360 nan 0.000 0.413 103 S N 0.121 115.839 115.700 0.030 0.000 2.548 103 S HA 0.764 5.234 4.470 0.000 0.000 0.276 103 S C -0.530 174.078 174.600 0.014 0.000 1.129 103 S CA -0.818 57.398 58.200 0.027 0.000 0.931 103 S CB 1.059 64.270 63.200 0.018 0.000 1.068 103 S HN 0.362 nan 8.310 nan 0.000 0.480 104 L N 1.896 123.121 121.223 0.003 0.000 2.389 104 L HA 0.712 5.052 4.340 0.000 0.000 0.249 104 L C -1.232 175.609 176.870 -0.049 0.000 1.083 104 L CA -1.155 53.673 54.840 -0.020 0.000 0.876 104 L CB 2.067 44.114 42.059 -0.019 0.000 1.489 104 L HN 0.838 nan 8.230 nan 0.000 0.412 105 I N 1.379 121.914 120.570 -0.059 0.000 2.534 105 I HA 0.488 4.658 4.170 0.000 0.000 0.286 105 I C -1.612 174.456 176.117 -0.082 0.000 1.094 105 I CA -0.254 61.004 61.300 -0.072 0.000 1.055 105 I CB 1.508 39.475 38.000 -0.055 0.000 1.225 105 I HN 0.423 nan 8.210 nan 0.000 0.435 106 I N 6.700 127.202 120.570 -0.113 0.000 2.406 106 I HA 0.391 4.561 4.170 0.000 0.000 0.290 106 I C 0.209 176.266 176.117 -0.100 0.000 0.999 106 I CA -0.530 60.709 61.300 -0.102 0.000 1.124 106 I CB 2.181 40.093 38.000 -0.147 0.000 1.289 106 I HN 0.546 nan 8.210 nan 0.000 0.441 107 T N 0.998 115.475 114.554 -0.128 0.000 2.902 107 T HA 0.401 4.751 4.350 0.000 0.000 0.283 107 T C 0.950 175.414 174.700 -0.393 0.000 1.009 107 T CA -0.702 61.279 62.100 -0.199 0.000 1.051 107 T CB 1.770 70.522 68.868 -0.194 0.000 0.999 107 T HN 0.753 nan 8.240 nan 0.000 0.474 108 G N 1.179 109.714 108.800 -0.443 0.000 3.262 108 G HA2 0.235 4.195 3.960 0.000 0.000 0.222 108 G HA3 0.235 4.195 3.960 0.000 0.000 0.222 108 G C 0.700 174.807 174.900 -1.322 0.000 1.269 108 G CA -0.151 44.446 45.100 -0.838 0.000 1.032 108 G HN 0.841 nan 8.290 nan 0.000 0.502 109 I N -1.046 118.898 120.570 -1.045 0.000 4.187 109 I HA 0.281 4.451 4.170 0.000 0.000 0.326 109 I C 1.497 177.152 176.117 -0.770 0.000 1.302 109 I CA 0.420 61.228 61.300 -0.819 0.000 1.196 109 I CB 0.713 38.483 38.000 -0.383 0.000 1.095 109 I HN 0.180 nan 8.210 nan 0.000 0.411 110 G N 2.724 111.111 108.800 -0.688 0.000 2.455 110 G HA2 -0.121 3.839 3.960 0.000 0.000 0.169 110 G HA3 -0.121 3.839 3.960 0.000 0.000 0.169 110 G C -0.817 174.095 174.900 0.019 0.000 1.074 110 G CA -0.253 44.821 45.100 -0.043 0.000 0.796 110 G HN 0.399 nan 8.290 nan 0.000 0.489 111 D N -0.855 119.521 120.400 -0.040 0.000 2.859 111 D HA 0.555 5.195 4.640 0.000 0.000 0.223 111 D C -0.622 175.671 176.300 -0.012 0.000 1.218 111 D CA -0.724 53.268 54.000 -0.013 0.000 0.850 111 D CB 2.308 43.083 40.800 -0.041 0.000 1.656 111 D HN 0.296 nan 8.370 nan 0.000 0.484 112 V N 0.603 120.521 119.914 0.006 0.000 2.495 112 V HA 0.509 4.629 4.120 0.000 0.000 0.298 112 V C -0.115 175.974 176.094 -0.008 0.000 1.031 112 V CA -0.747 61.554 62.300 0.001 0.000 0.871 112 V CB 1.772 33.612 31.823 0.027 0.000 0.988 112 V HN 0.529 nan 8.190 nan 0.000 0.432 113 V N 4.359 124.261 119.914 -0.020 0.000 2.588 113 V HA 0.462 4.582 4.120 0.000 0.000 0.304 113 V C -0.314 175.770 176.094 -0.016 0.000 1.042 113 V CA -0.736 61.553 62.300 -0.019 0.000 0.877 113 V CB 1.774 33.579 31.823 -0.029 0.000 0.996 113 V HN 0.912 nan 8.190 nan 0.000 0.425 114 Q N 3.766 123.560 119.800 -0.010 0.000 2.230 114 Q HA 0.435 4.775 4.340 0.000 0.000 0.248 114 Q C -2.256 173.737 176.000 -0.011 0.000 0.915 114 Q CA -1.603 54.196 55.803 -0.007 0.000 0.900 114 Q CB 1.426 30.163 28.738 -0.002 0.000 1.229 114 Q HN 0.510 nan 8.270 nan 0.000 0.439 115 P HA -0.002 nan 4.420 nan 0.000 0.278 115 P C -0.531 176.763 177.300 -0.011 0.000 1.270 115 P CA 0.103 63.196 63.100 -0.013 0.000 0.800 115 P CB 0.312 32.006 31.700 -0.010 0.000 1.142 116 E N -0.948 119.245 120.200 -0.012 0.000 2.254 116 E HA 0.486 4.836 4.350 0.000 0.000 0.258 116 E C 1.536 178.131 176.600 -0.008 0.000 1.033 116 E CA 0.069 56.463 56.400 -0.010 0.000 0.893 116 E CB -1.035 28.659 29.700 -0.011 0.000 1.204 116 E HN 0.456 nan 8.360 nan 0.000 0.425 117 E N 0.302 120.499 120.200 -0.006 0.000 2.200 117 E HA -0.377 3.973 4.350 0.000 0.000 0.211 117 E C 1.516 178.113 176.600 -0.005 0.000 1.048 117 E CA 2.722 59.119 56.400 -0.005 0.000 0.851 117 E CB -1.300 28.397 29.700 -0.004 0.000 0.747 117 E HN 0.856 nan 8.360 nan 0.000 0.462 118 D N -1.260 119.136 120.400 -0.006 0.000 2.348 118 D HA -0.079 4.561 4.640 0.000 0.000 0.216 118 D C 0.540 176.836 176.300 -0.007 0.000 0.970 118 D CA 0.740 54.736 54.000 -0.006 0.000 0.889 118 D CB 0.152 40.948 40.800 -0.008 0.000 0.912 118 D HN 0.297 nan 8.370 nan 0.000 0.524 119 Q N -0.514 119.281 119.800 -0.007 0.000 2.464 119 Q HA -0.145 4.195 4.340 0.000 0.000 0.304 119 Q C -0.794 175.199 176.000 -0.011 0.000 1.401 119 Q CA 0.642 56.441 55.803 -0.007 0.000 0.806 119 Q CB -1.884 26.853 28.738 -0.002 0.000 1.134 119 Q HN 0.606 nan 8.270 nan 0.000 0.411 120 I N 0.682 121.243 120.570 -0.015 0.000 2.498 120 I HA 0.529 4.699 4.170 0.000 0.000 0.290 120 I C 0.135 176.236 176.117 -0.026 0.000 1.032 120 I CA -0.770 60.517 61.300 -0.021 0.000 1.073 120 I CB 1.795 39.781 38.000 -0.023 0.000 1.251 120 I HN 0.024 nan 8.210 nan 0.000 0.426 121 L N 5.328 126.533 121.223 -0.031 0.000 2.408 121 L HA 0.872 5.212 4.340 0.000 0.000 0.268 121 L C -0.609 176.234 176.870 -0.046 0.000 0.986 121 L CA -0.588 54.230 54.840 -0.036 0.000 0.820 121 L CB 2.161 44.201 42.059 -0.032 0.000 1.303 121 L HN 0.715 nan 8.230 nan 0.000 0.411 122 A N 3.700 126.488 122.820 -0.053 0.000 2.539 122 A HA 0.967 5.287 4.320 0.000 0.000 0.296 122 A C -1.105 176.438 177.584 -0.069 0.000 1.073 122 A CA -0.472 51.528 52.037 -0.062 0.000 0.700 122 A CB 2.201 21.162 19.000 -0.066 0.000 1.296 122 A HN 0.721 nan 8.150 nan 0.000 0.405 123 I N -2.024 118.502 120.570 -0.073 0.000 3.195 123 I HA 0.946 5.116 4.170 0.000 0.000 0.313 123 I C 0.216 176.286 176.117 -0.078 0.000 1.237 123 I CA -0.386 60.869 61.300 -0.075 0.000 0.963 123 I CB 1.990 39.951 38.000 -0.065 0.000 1.278 123 I HN 2.147 nan 8.210 nan 0.000 0.460 124 G N 1.928 110.682 108.800 -0.077 0.000 2.707 124 G HA2 -0.086 3.874 3.960 0.000 0.000 0.686 124 G HA3 -0.086 3.874 3.960 0.000 0.000 0.686 124 G C 0.345 175.203 174.900 -0.069 0.000 1.315 124 G CA 0.059 45.118 45.100 -0.068 0.000 0.832 124 G HN 1.719 nan 8.290 nan 0.000 0.573 125 S N -0.632 115.050 115.700 -0.030 0.000 2.372 125 S HA -0.066 4.404 4.470 0.000 0.000 0.227 125 S C 2.516 177.080 174.600 -0.060 0.000 1.044 125 S CA 2.361 60.565 58.200 0.006 0.000 1.050 125 S CB -0.707 62.585 63.200 0.154 0.000 0.901 125 S HN 2.325 nan 8.310 nan 0.000 0.447 126 G N 0.846 109.649 108.800 0.004 0.000 2.848 126 G HA2 0.368 4.328 3.960 0.000 0.000 0.208 126 G HA3 0.368 4.328 3.960 0.000 0.000 0.208 126 G C 1.135 175.943 174.900 -0.154 0.000 1.152 126 G CA 0.363 45.471 45.100 0.014 0.000 0.789 126 G HN 0.690 nan 8.290 nan 0.000 0.531 127 G N 2.100 110.787 108.800 -0.188 0.000 2.863 127 G HA2 -0.384 3.576 3.960 0.000 0.000 0.217 127 G HA3 -0.384 3.576 3.960 0.000 0.000 0.217 127 G C 1.637 176.412 174.900 -0.209 0.000 1.315 127 G CA 1.064 46.059 45.100 -0.175 0.000 0.796 127 G HN 0.455 nan 8.290 nan 0.000 0.669 128 N N 0.097 118.612 118.700 -0.308 0.000 2.334 128 N HA -0.129 4.611 4.740 0.000 0.000 0.187 128 N C 1.949 177.368 175.510 -0.151 0.000 1.016 128 N CA 1.397 54.303 53.050 -0.241 0.000 0.879 128 N CB -0.362 37.972 38.487 -0.255 0.000 0.965 128 N HN 0.672 nan 8.380 nan 0.000 0.438 129 Y N 1.131 121.426 120.300 -0.008 0.000 2.200 129 Y HA -0.079 4.471 4.550 0.000 0.000 0.290 129 Y C 2.667 178.558 175.900 -0.015 0.000 1.137 129 Y CA 0.629 58.724 58.100 -0.009 0.000 1.163 129 Y CB -0.152 38.306 38.460 -0.003 0.000 0.988 129 Y HN 0.053 nan 8.280 nan 0.000 0.518 130 A N 0.238 123.113 122.820 0.091 0.000 1.898 130 A HA -0.183 4.137 4.320 0.000 0.000 0.216 130 A C 2.092 179.676 177.584 0.000 0.000 1.181 130 A CA 1.474 53.529 52.037 0.030 0.000 0.620 130 A CB -0.970 18.025 19.000 -0.008 0.000 0.819 130 A HN 0.457 nan 8.150 nan 0.000 0.442 131 L N -0.058 121.153 121.223 -0.019 0.000 2.191 131 L HA -0.089 4.251 4.340 0.000 0.000 0.212 131 L C 2.228 179.095 176.870 -0.006 0.000 1.103 131 L CA 2.511 57.336 54.840 -0.025 0.000 0.769 131 L CB -0.564 41.469 42.059 -0.043 0.000 0.908 131 L HN 0.249 nan 8.230 nan 0.000 0.438 132 S N -0.331 115.380 115.700 0.018 0.000 2.377 132 S HA 0.054 4.524 4.470 0.000 0.000 0.223 132 S C 2.057 176.670 174.600 0.022 0.000 1.030 132 S CA 0.846 59.064 58.200 0.030 0.000 0.970 132 S CB -0.380 62.859 63.200 0.066 0.000 0.830 132 S HN 0.669 nan 8.310 nan 0.000 0.473 133 A N 1.609 124.444 122.820 0.026 0.000 1.929 133 A HA 0.269 4.589 4.320 0.000 0.000 0.216 133 A C 2.284 179.865 177.584 -0.006 0.000 1.176 133 A CA 1.441 53.484 52.037 0.011 0.000 0.628 133 A CB -0.965 18.042 19.000 0.012 0.000 0.816 133 A HN 0.470 nan 8.150 nan 0.000 0.444 134 A N 0.314 123.127 122.820 -0.012 0.000 1.835 134 A HA -0.188 4.132 4.320 0.000 0.000 0.215 134 A C 2.226 179.801 177.584 -0.016 0.000 1.199 134 A CA 1.616 53.639 52.037 -0.023 0.000 0.615 134 A CB -0.596 18.386 19.000 -0.030 0.000 0.838 134 A HN 0.521 nan 8.150 nan 0.000 0.444 135 R N -0.510 119.984 120.500 -0.011 0.000 2.117 135 R HA -0.154 4.186 4.340 0.000 0.000 0.243 135 R C 2.460 178.757 176.300 -0.005 0.000 1.143 135 R CA 1.254 57.349 56.100 -0.008 0.000 0.968 135 R CB -0.584 29.712 30.300 -0.006 0.000 0.863 135 R HN 0.547 nan 8.270 nan 0.000 0.444 136 A N 1.178 123.996 122.820 -0.003 0.000 1.865 136 A HA -0.185 4.135 4.320 0.000 0.000 0.217 136 A C 2.026 179.607 177.584 -0.004 0.000 1.191 136 A CA 1.326 53.362 52.037 -0.002 0.000 0.623 136 A CB -0.431 18.570 19.000 0.001 0.000 0.826 136 A HN 0.087 nan 8.150 nan 0.000 0.444 137 L N -0.616 120.603 121.223 -0.007 0.000 1.988 137 L HA -0.096 4.244 4.340 0.000 0.000 0.207 137 L C 2.663 179.529 176.870 -0.007 0.000 1.071 137 L CA 1.492 56.327 54.840 -0.009 0.000 0.744 137 L CB -1.157 40.894 42.059 -0.014 0.000 0.893 137 L HN 0.191 nan 8.230 nan 0.000 0.433 138 V N -0.082 119.826 119.914 -0.009 0.000 2.277 138 V HA -0.349 3.771 4.120 0.000 0.000 0.253 138 V C 2.274 178.365 176.094 -0.005 0.000 1.067 138 V CA 2.085 64.381 62.300 -0.007 0.000 1.047 138 V CB -0.603 31.215 31.823 -0.009 0.000 0.649 138 V HN 0.530 nan 8.190 nan 0.000 0.447 139 E N -0.584 119.613 120.200 -0.004 0.000 2.481 139 E HA -0.015 4.335 4.350 0.000 0.000 0.195 139 E C 1.087 177.686 176.600 -0.002 0.000 1.047 139 E CA 0.402 56.801 56.400 -0.003 0.000 0.867 139 E CB 0.019 29.717 29.700 -0.003 0.000 0.858 139 E HN 0.602 nan 8.360 nan 0.000 0.513 140 N N -0.175 118.524 118.700 -0.002 0.000 2.116 140 N HA 0.044 4.784 4.740 0.000 0.000 0.230 140 N C -0.460 175.050 175.510 -0.001 0.000 1.326 140 N CA 0.201 53.250 53.050 -0.001 0.000 0.867 140 N CB 1.791 40.277 38.487 -0.001 0.000 1.174 140 N HN -0.064 nan 8.380 nan 0.000 0.506 141 T N -0.624 113.929 114.554 -0.001 0.000 2.812 141 T HA 0.269 4.619 4.350 0.000 0.000 0.294 141 T C -0.325 174.375 174.700 0.001 0.000 1.159 141 T CA -0.207 61.893 62.100 -0.000 0.000 1.008 141 T CB 1.733 70.600 68.868 -0.001 0.000 1.289 141 T HN -0.222 nan 8.240 nan 0.000 0.514 142 E N 0.932 121.133 120.200 0.003 0.000 2.476 142 E HA 0.258 4.608 4.350 0.000 0.000 0.199 142 E C 0.540 177.144 176.600 0.006 0.000 1.021 142 E CA -0.050 56.353 56.400 0.004 0.000 0.907 142 E CB -0.101 29.602 29.700 0.005 0.000 0.974 142 E HN 0.573 nan 8.360 nan 0.000 0.489 143 L N 2.517 123.743 121.223 0.006 0.000 2.640 143 L HA -0.112 4.229 4.340 0.000 0.000 0.300 143 L C 1.061 177.939 176.870 0.014 0.000 1.259 143 L CA 0.230 55.075 54.840 0.010 0.000 0.879 143 L CB -0.306 41.756 42.059 0.004 0.000 1.125 143 L HN 0.026 nan 8.230 nan 0.000 0.507 144 S N 1.789 117.505 115.700 0.026 0.000 2.593 144 S HA 0.301 4.771 4.470 0.000 0.000 0.269 144 S C 1.118 175.740 174.600 0.037 0.000 1.334 144 S CA -0.322 57.899 58.200 0.036 0.000 1.015 144 S CB 1.518 64.750 63.200 0.053 0.000 0.912 144 S HN 0.702 nan 8.310 nan 0.000 0.541 145 A N 0.604 123.446 122.820 0.037 0.000 2.076 145 A HA -0.155 4.165 4.320 0.000 0.000 0.220 145 A C 2.107 179.704 177.584 0.022 0.000 1.160 145 A CA 1.674 53.723 52.037 0.020 0.000 0.653 145 A CB -1.237 17.777 19.000 0.022 0.000 0.801 145 A HN 1.040 nan 8.150 nan 0.000 0.455 146 H N -0.182 118.873 119.070 -0.026 0.000 2.294 146 H HA -0.047 4.509 4.556 0.000 0.000 0.306 146 H C 1.901 177.199 175.328 -0.049 0.000 1.065 146 H CA 1.741 57.767 56.048 -0.036 0.000 1.343 146 H CB -0.105 29.644 29.762 -0.022 0.000 1.396 146 H HN 0.625 nan 8.280 nan 0.000 0.506 147 E N 0.523 120.773 120.200 0.083 0.000 2.086 147 E HA -0.188 4.162 4.350 0.000 0.000 0.200 147 E C 2.525 179.078 176.600 -0.077 0.000 1.012 147 E CA 1.526 57.935 56.400 0.017 0.000 0.812 147 E CB -0.010 29.718 29.700 0.047 0.000 0.743 147 E HN 0.488 nan 8.360 nan 0.000 0.453 148 I N 0.491 121.023 120.570 -0.063 0.000 2.099 148 I HA -0.289 3.881 4.170 0.000 0.000 0.239 148 I C 2.452 178.487 176.117 -0.136 0.000 1.066 148 I CA 0.962 62.216 61.300 -0.077 0.000 1.324 148 I CB -0.444 37.526 38.000 -0.050 0.000 1.037 148 I HN 0.027 nan 8.210 nan 0.000 0.401 149 V N 0.702 120.510 119.914 -0.177 0.000 2.278 149 V HA -0.323 3.797 4.120 0.000 0.000 0.251 149 V C 2.621 178.507 176.094 -0.346 0.000 1.062 149 V CA 1.981 64.139 62.300 -0.238 0.000 1.038 149 V CB -0.651 31.018 31.823 -0.256 0.000 0.646 149 V HN 0.452 nan 8.190 nan 0.000 0.447 150 E N 0.404 120.357 120.200 -0.411 0.000 2.023 150 E HA -0.270 4.080 4.350 0.000 0.000 0.196 150 E C 2.507 178.914 176.600 -0.322 0.000 1.003 150 E CA 2.392 58.517 56.400 -0.458 0.000 0.809 150 E CB -0.263 29.237 29.700 -0.333 0.000 0.755 150 E HN 0.656 nan 8.360 nan 0.000 0.449 151 K N 0.695 120.989 120.400 -0.177 0.000 2.009 151 K HA -0.110 4.210 4.320 0.000 0.000 0.210 151 K C 2.394 178.940 176.600 -0.089 0.000 1.049 151 K CA 1.904 58.135 56.287 -0.093 0.000 0.929 151 K CB -1.256 31.212 32.500 -0.053 0.000 0.714 151 K HN 0.147 nan 8.250 nan 0.000 0.440 152 S N 0.803 116.440 115.700 -0.104 0.000 2.387 152 S HA -0.069 4.401 4.470 0.000 0.000 0.230 152 S C 2.003 176.560 174.600 -0.072 0.000 1.035 152 S CA 1.345 59.502 58.200 -0.071 0.000 1.014 152 S CB -0.312 62.843 63.200 -0.075 0.000 0.836 152 S HN 0.427 nan 8.310 nan 0.000 0.466 153 L N 0.672 121.786 121.223 -0.181 0.000 2.056 153 L HA -0.088 4.252 4.340 0.000 0.000 0.207 153 L C 2.768 179.697 176.870 0.098 0.000 1.078 153 L CA 1.289 56.032 54.840 -0.161 0.000 0.749 153 L CB -0.399 41.285 42.059 -0.627 0.000 0.901 153 L HN 0.287 nan 8.230 nan 0.000 0.433 154 R N 0.270 120.838 120.500 0.114 0.000 2.075 154 R HA -0.185 4.155 4.340 0.000 0.000 0.232 154 R C 2.246 178.620 176.300 0.124 0.000 1.126 154 R CA 1.390 57.643 56.100 0.256 0.000 0.963 154 R CB -0.159 30.274 30.300 0.221 0.000 0.858 154 R HN 0.125 nan 8.270 nan 0.000 0.435 155 I N 1.159 121.768 120.570 0.065 0.000 2.248 155 I HA -0.243 3.927 4.170 0.000 0.000 0.248 155 I C 2.263 178.412 176.117 0.053 0.000 1.107 155 I CA 1.729 63.052 61.300 0.039 0.000 1.373 155 I CB -0.496 37.520 38.000 0.025 0.000 1.055 155 I HN 0.290 nan 8.210 nan 0.000 0.418 156 A N -0.330 122.550 122.820 0.100 0.000 2.067 156 A HA 0.129 4.449 4.320 0.000 0.000 0.217 156 A C 2.391 180.058 177.584 0.138 0.000 1.156 156 A CA 1.168 53.301 52.037 0.160 0.000 0.683 156 A CB -1.107 18.003 19.000 0.184 0.000 0.808 156 A HN 0.430 nan 8.150 nan 0.000 0.455 157 G N -0.583 108.292 108.800 0.125 0.000 2.551 157 G HA2 -0.033 3.927 3.960 0.000 0.000 0.216 157 G HA3 -0.033 3.927 3.960 0.000 0.000 0.216 157 G C 0.662 175.579 174.900 0.028 0.000 1.137 157 G CA 0.818 45.973 45.100 0.093 0.000 0.798 157 G HN 0.411 nan 8.290 nan 0.000 0.536 158 D N -0.183 120.224 120.400 0.011 0.000 2.340 158 D HA 0.193 4.833 4.640 0.000 0.000 0.220 158 D C 1.831 178.080 176.300 -0.084 0.000 1.039 158 D CA 0.154 54.135 54.000 -0.033 0.000 0.866 158 D CB 0.574 41.359 40.800 -0.025 0.000 0.913 158 D HN 0.402 nan 8.370 nan 0.000 0.523 159 I N -1.129 119.375 120.570 -0.110 0.000 4.228 159 I HA 0.066 4.236 4.170 0.000 0.000 0.298 159 I C 0.605 176.620 176.117 -0.171 0.000 1.206 159 I CA -0.037 61.119 61.300 -0.239 0.000 1.322 159 I CB 0.876 38.560 38.000 -0.528 0.000 1.411 159 I HN -0.070 nan 8.210 nan 0.000 0.454 160 C N 2.859 122.152 119.300 -0.011 0.000 2.514 160 C HA 0.250 4.710 4.460 0.000 0.000 0.392 160 C C 2.017 176.984 174.990 -0.039 0.000 1.294 160 C CA -0.502 58.566 59.018 0.084 0.000 1.957 160 C CB 0.581 28.471 27.740 0.250 0.000 2.541 160 C HN 0.362 nan 8.230 nan 0.000 0.569 161 V N 3.357 123.153 119.914 -0.197 0.000 3.573 161 V HA 0.272 4.392 4.120 0.000 0.000 0.270 161 V C 0.537 176.415 176.094 -0.360 0.000 1.221 161 V CA 1.054 63.150 62.300 -0.340 0.000 1.163 161 V CB -0.954 30.559 31.823 -0.517 0.000 0.847 161 V HN 0.776 nan 8.190 nan 0.000 0.468 162 F N 0.583 120.546 119.950 0.022 0.000 2.735 162 F HA 0.539 5.066 4.527 0.000 0.000 0.304 162 F C 0.594 176.398 175.800 0.008 0.000 1.119 162 F CA -0.499 57.507 58.000 0.009 0.000 1.280 162 F CB 0.337 39.342 39.000 0.008 0.000 0.994 162 F HN 0.056 nan 8.300 nan 0.000 0.520 163 T N 0.821 115.468 114.554 0.154 0.000 2.971 163 T HA 0.336 4.686 4.350 0.000 0.000 0.304 163 T C -0.449 174.281 174.700 0.049 0.000 1.038 163 T CA -0.900 61.263 62.100 0.106 0.000 1.007 163 T CB 2.057 71.003 68.868 0.129 0.000 1.055 163 T HN 0.252 nan 8.240 nan 0.000 0.451 164 N N -0.394 118.313 118.700 0.011 0.000 2.592 164 N HA 0.479 5.219 4.740 0.000 0.000 0.292 164 N C 0.521 175.926 175.510 -0.174 0.000 1.260 164 N CA -0.976 52.035 53.050 -0.066 0.000 0.910 164 N CB 1.257 39.692 38.487 -0.087 0.000 1.257 164 N HN 0.475 nan 8.380 nan 0.000 0.569 165 T N -3.647 110.726 114.554 -0.302 0.000 3.235 165 T HA 0.080 4.430 4.350 0.000 0.000 0.251 165 T C 0.178 174.234 174.700 -1.074 0.000 1.060 165 T CA -0.348 61.366 62.100 -0.643 0.000 0.949 165 T CB -0.723 67.954 68.868 -0.318 0.000 1.020 165 T HN 0.485 nan 8.240 nan 0.000 0.564 166 N N 1.785 120.063 118.700 -0.704 0.000 2.949 166 N HA 0.284 5.024 4.740 0.000 0.000 0.243 166 N C -1.240 174.045 175.510 -0.374 0.000 1.113 166 N CA -0.545 52.208 53.050 -0.494 0.000 0.980 166 N CB 0.079 38.430 38.487 -0.226 0.000 1.256 166 N HN 0.342 nan 8.380 nan 0.000 0.508 167 F N -0.403 119.535 119.950 -0.020 0.000 2.541 167 F HA 0.621 5.148 4.527 0.000 0.000 0.331 167 F C 0.656 176.442 175.800 -0.023 0.000 1.057 167 F CA -1.413 56.568 58.000 -0.032 0.000 0.975 167 F CB 0.276 39.251 39.000 -0.043 0.000 1.246 167 F HN -0.022 nan 8.300 nan 0.000 0.484 168 T N -0.099 114.586 114.554 0.217 0.000 2.815 168 T HA 0.761 5.111 4.350 0.000 0.000 0.289 168 T C -0.767 173.972 174.700 0.065 0.000 1.000 168 T CA -0.479 61.691 62.100 0.117 0.000 0.958 168 T CB 0.389 69.294 68.868 0.062 0.000 0.944 168 T HN 0.609 nan 8.240 nan 0.000 0.442 169 I N 2.566 123.175 120.570 0.065 0.000 2.441 169 I HA 0.535 4.705 4.170 0.000 0.000 0.295 169 I C -0.163 176.004 176.117 0.083 0.000 0.994 169 I CA -0.967 60.349 61.300 0.027 0.000 1.144 169 I CB 1.748 39.722 38.000 -0.043 0.000 1.314 169 I HN 0.533 nan 8.210 nan 0.000 0.445 170 E N 5.509 125.751 120.200 0.069 0.000 2.266 170 E HA 0.471 4.821 4.350 0.000 0.000 0.268 170 E C -1.173 175.483 176.600 0.094 0.000 0.879 170 E CA -0.612 55.841 56.400 0.088 0.000 0.762 170 E CB 2.781 32.531 29.700 0.083 0.000 1.199 170 E HN 0.685 nan 8.360 nan 0.000 0.422 171 E N 1.890 122.148 120.200 0.096 0.000 2.416 171 E HA 0.729 5.079 4.350 0.000 0.000 0.273 171 E C -0.788 175.853 176.600 0.069 0.000 0.935 171 E CA -0.912 55.540 56.400 0.087 0.000 0.784 171 E CB 1.831 31.595 29.700 0.107 0.000 1.301 171 E HN 0.175 nan 8.360 nan 0.000 0.454 172 L N 1.136 122.395 121.223 0.061 0.000 2.401 172 L HA 0.541 4.881 4.340 0.000 0.000 0.266 172 L C -2.300 174.596 176.870 0.043 0.000 0.991 172 L CA -2.189 52.684 54.840 0.055 0.000 0.818 172 L CB 2.352 44.448 42.059 0.061 0.000 1.321 172 L HN 0.531 nan 8.230 nan 0.000 0.413 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.123 63.100 0.039 0.000 0.800 173 P CB 0.000 31.719 31.700 0.032 0.000 0.726