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_R 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 0.000 174.701 174.700 0.002 0.000 1.109 1 T CA 0.000 62.087 62.100 -0.021 0.000 1.349 1 T CB 0.000 68.816 68.868 -0.087 0.000 0.612 2 T N 1.810 116.367 114.554 0.005 0.000 2.881 2 T HA 0.645 4.995 4.350 0.000 0.000 0.291 2 T C -0.973 173.705 174.700 -0.038 0.000 0.990 2 T CA -0.654 61.444 62.100 -0.003 0.000 0.976 2 T CB 0.568 69.465 68.868 0.048 0.000 0.970 2 T HN 0.505 nan 8.240 nan 0.000 0.438 3 I N 3.765 124.295 120.570 -0.066 0.000 2.418 3 I HA 0.591 4.761 4.170 0.000 0.000 0.287 3 I C -0.372 175.699 176.117 -0.078 0.000 1.008 3 I CA -0.961 60.287 61.300 -0.087 0.000 1.104 3 I CB 1.441 39.378 38.000 -0.106 0.000 1.264 3 I HN 0.357 nan 8.210 nan 0.000 0.438 4 V N 5.366 125.229 119.914 -0.085 0.000 2.876 4 V HA 0.726 4.846 4.120 0.000 0.000 0.312 4 V C -0.844 175.204 176.094 -0.076 0.000 1.085 4 V CA -0.214 62.039 62.300 -0.078 0.000 0.945 4 V CB 2.463 34.236 31.823 -0.083 0.000 1.017 4 V HN 0.814 nan 8.190 nan 0.000 0.428 5 S N 4.132 119.797 115.700 -0.058 0.000 2.733 5 S HA 0.776 5.246 4.470 0.000 0.000 0.294 5 S C -1.236 173.342 174.600 -0.036 0.000 1.149 5 S CA -0.443 57.730 58.200 -0.044 0.000 1.034 5 S CB 1.293 64.477 63.200 -0.027 0.000 1.015 5 S HN 0.807 nan 8.310 nan 0.000 0.486 6 V N 4.801 124.694 119.914 -0.036 0.000 2.769 6 V HA 0.697 4.817 4.120 0.000 0.000 0.312 6 V C 0.033 176.121 176.094 -0.009 0.000 1.058 6 V CA -1.020 61.265 62.300 -0.025 0.000 0.952 6 V CB 1.901 33.704 31.823 -0.034 0.000 1.019 6 V HN 0.841 nan 8.190 nan 0.000 0.445 7 R N 3.045 123.542 120.500 -0.003 0.000 2.507 7 R HA 0.582 4.922 4.340 0.000 0.000 0.298 7 R C -1.170 175.134 176.300 0.006 0.000 1.087 7 R CA -0.578 55.525 56.100 0.005 0.000 0.917 7 R CB 0.963 31.267 30.300 0.006 0.000 1.173 7 R HN 0.724 nan 8.270 nan 0.000 0.472 8 R N 3.457 123.964 120.500 0.010 0.000 2.564 8 R HA 0.265 4.605 4.340 0.000 0.000 0.284 8 R C -0.904 175.404 176.300 0.013 0.000 1.031 8 R CA -0.828 55.278 56.100 0.010 0.000 0.904 8 R CB 1.751 32.055 30.300 0.008 0.000 1.199 8 R HN 0.857 nan 8.270 nan 0.000 0.443 9 N N 1.245 119.951 118.700 0.011 0.000 2.726 9 N HA -0.174 4.566 4.740 0.000 0.000 0.253 9 N C 0.564 176.082 175.510 0.013 0.000 1.059 9 N CA 1.292 54.349 53.050 0.011 0.000 0.701 9 N CB -0.989 37.505 38.487 0.011 0.000 0.899 9 N HN 1.106 nan 8.380 nan 0.000 0.548 10 G N -0.723 108.085 108.800 0.014 0.000 2.233 10 G HA2 -0.344 3.616 3.960 0.000 0.000 0.270 10 G HA3 -0.344 3.616 3.960 0.000 0.000 0.270 10 G C -0.139 174.774 174.900 0.020 0.000 1.011 10 G CA 0.632 45.741 45.100 0.016 0.000 0.762 10 G HN 0.523 nan 8.290 nan 0.000 0.511 11 Q N -0.776 119.037 119.800 0.022 0.000 2.337 11 Q HA 0.648 4.988 4.340 0.000 0.000 0.266 11 Q C -0.454 175.564 176.000 0.030 0.000 1.023 11 Q CA -0.619 55.201 55.803 0.028 0.000 0.829 11 Q CB 2.508 31.265 28.738 0.032 0.000 1.306 11 Q HN 0.253 nan 8.270 nan 0.000 0.449 12 V N 2.987 122.923 119.914 0.036 0.000 2.409 12 V HA 0.423 4.543 4.120 0.000 0.000 0.290 12 V C -0.303 175.816 176.094 0.042 0.000 1.017 12 V CA -0.641 61.680 62.300 0.035 0.000 0.841 12 V CB 1.864 33.710 31.823 0.038 0.000 1.003 12 V HN 0.480 nan 8.190 nan 0.000 0.426 13 V N 5.080 125.013 119.914 0.031 0.000 2.769 13 V HA 0.679 4.799 4.120 0.000 0.000 0.312 13 V C -0.405 175.688 176.094 -0.002 0.000 1.058 13 V CA -0.743 61.575 62.300 0.029 0.000 0.952 13 V CB 2.370 34.205 31.823 0.019 0.000 1.019 13 V HN 0.511 nan 8.190 nan 0.000 0.445 14 V N 2.335 122.245 119.914 -0.006 0.000 2.559 14 V HA 0.727 4.847 4.120 0.000 0.000 0.289 14 V C 0.282 176.345 176.094 -0.053 0.000 1.036 14 V CA -0.036 62.248 62.300 -0.026 0.000 0.887 14 V CB 1.621 33.447 31.823 0.005 0.000 1.022 14 V HN 1.063 nan 8.190 nan 0.000 0.442 15 G N 2.420 111.160 108.800 -0.100 0.000 2.568 15 G HA2 0.898 4.858 3.960 0.000 0.000 0.313 15 G HA3 0.898 4.858 3.960 0.000 0.000 0.313 15 G C -0.336 174.495 174.900 -0.114 0.000 1.227 15 G CA -0.478 44.546 45.100 -0.126 0.000 0.979 15 G HN 1.146 nan 8.290 nan 0.000 0.486 16 G N -0.210 108.544 108.800 -0.078 0.000 2.702 16 G HA2 0.501 4.461 3.960 0.000 0.000 0.296 16 G HA3 0.501 4.461 3.960 0.000 0.000 0.296 16 G C -0.650 174.295 174.900 0.075 0.000 1.463 16 G CA -0.289 44.782 45.100 -0.047 0.000 0.890 16 G HN 0.772 nan 8.290 nan 0.000 0.534 17 D N -0.380 120.096 120.400 0.127 0.000 2.289 17 D HA 0.450 5.090 4.640 0.000 0.000 0.266 17 D C 0.753 177.071 176.300 0.031 0.000 1.243 17 D CA 0.253 54.356 54.000 0.172 0.000 1.019 17 D CB 1.118 42.001 40.800 0.137 0.000 1.126 17 D HN 0.991 nan 8.370 nan 0.000 0.541 18 G N -0.628 108.166 108.800 -0.011 0.000 4.917 18 G HA2 0.124 4.084 3.960 0.000 0.000 0.244 18 G HA3 0.124 4.084 3.960 0.000 0.000 0.244 18 G C -0.570 174.312 174.900 -0.030 0.000 1.072 18 G CA -0.405 44.674 45.100 -0.034 0.000 0.850 18 G HN 0.431 nan 8.290 nan 0.000 0.559 19 Q N 1.206 120.995 119.800 -0.018 0.000 2.368 19 Q HA 0.484 4.824 4.340 0.000 0.000 0.263 19 Q C -0.961 175.039 176.000 0.000 0.000 1.009 19 Q CA -0.434 55.370 55.803 0.002 0.000 0.818 19 Q CB 2.084 30.842 28.738 0.033 0.000 1.239 19 Q HN 0.071 nan 8.270 nan 0.000 0.464 20 V N 3.482 123.394 119.914 -0.003 0.000 2.368 20 V HA 0.258 4.378 4.120 0.000 0.000 0.266 20 V C -0.169 175.929 176.094 0.006 0.000 1.045 20 V CA -0.331 61.961 62.300 -0.014 0.000 0.899 20 V CB 1.084 32.901 31.823 -0.010 0.000 1.006 20 V HN 0.704 nan 8.190 nan 0.000 0.470 21 S N 5.800 121.495 115.700 -0.009 0.000 2.508 21 S HA 0.719 5.189 4.470 0.000 0.000 0.284 21 S C -0.519 174.067 174.600 -0.025 0.000 1.192 21 S CA -0.485 57.727 58.200 0.020 0.000 1.070 21 S CB 1.602 64.830 63.200 0.047 0.000 1.004 21 S HN 0.588 nan 8.310 nan 0.000 0.493 22 L N 3.111 124.345 121.223 0.018 0.000 2.372 22 L HA 0.703 5.043 4.340 0.000 0.000 0.273 22 L C 0.504 177.395 176.870 0.035 0.000 0.989 22 L CA 0.792 55.635 54.840 0.005 0.000 0.841 22 L CB 0.143 42.209 42.059 0.012 0.000 1.225 22 L HN 0.918 nan 8.230 nan 0.000 0.414 23 G N 4.537 113.351 108.800 0.024 0.000 2.556 23 G HA2 -0.348 3.612 3.960 0.000 0.000 0.283 23 G HA3 -0.348 3.612 3.960 0.000 0.000 0.283 23 G C 0.470 175.463 174.900 0.155 0.000 1.177 23 G CA 0.420 45.557 45.100 0.062 0.000 0.978 23 G HN 0.708 nan 8.290 nan 0.000 0.554 24 N N 1.963 120.749 118.700 0.144 0.000 2.238 24 N HA 0.224 4.964 4.740 0.000 0.000 0.222 24 N C 0.696 176.273 175.510 0.113 0.000 1.133 24 N CA 1.081 54.236 53.050 0.175 0.000 0.854 24 N CB 0.614 39.158 38.487 0.095 0.000 1.041 24 N HN 0.980 nan 8.380 nan 0.000 0.510 25 T N -2.524 112.091 114.554 0.101 0.000 2.952 25 T HA 0.567 4.917 4.350 0.000 0.000 0.286 25 T C 0.062 174.808 174.700 0.076 0.000 1.024 25 T CA -0.651 61.488 62.100 0.065 0.000 1.029 25 T CB 2.224 71.117 68.868 0.043 0.000 1.094 25 T HN -0.262 nan 8.240 nan 0.000 0.515 26 V N 3.185 123.130 119.914 0.052 0.000 2.347 26 V HA 0.318 4.438 4.120 0.000 0.000 0.280 26 V C 1.025 177.137 176.094 0.030 0.000 1.021 26 V CA -0.674 61.654 62.300 0.047 0.000 0.847 26 V CB 1.069 32.913 31.823 0.035 0.000 0.990 26 V HN 1.069 nan 8.190 nan 0.000 0.444 27 M N 3.949 123.565 119.600 0.027 0.000 2.299 27 M HA 0.259 4.739 4.480 0.000 0.000 0.264 27 M C 0.806 177.116 176.300 0.017 0.000 1.095 27 M CA 1.436 56.748 55.300 0.020 0.000 1.165 27 M CB 0.414 33.026 32.600 0.019 0.000 1.349 27 M HN 0.492 nan 8.290 nan 0.000 0.446 28 K N -0.627 119.783 120.400 0.015 0.000 2.468 28 K HA 0.418 4.738 4.320 0.000 0.000 0.252 28 K C -0.300 176.303 176.600 0.005 0.000 0.932 28 K CA -0.261 56.034 56.287 0.012 0.000 0.794 28 K CB 1.844 34.355 32.500 0.018 0.000 1.241 28 K HN 0.156 nan 8.250 nan 0.000 0.428 29 G N 2.105 110.904 108.800 -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 0.192 175.076 174.900 -0.026 0.000 1.028 29 G CA -0.163 44.928 45.100 -0.015 0.000 0.809 29 G HN 0.740 nan 8.290 nan 0.000 0.521 30 N N 0.091 118.783 118.700 -0.014 0.000 2.257 30 N HA 0.307 5.047 4.740 0.000 0.000 0.200 30 N C 1.092 176.600 175.510 -0.004 0.000 1.163 30 N CA 0.384 53.427 53.050 -0.013 0.000 0.891 30 N CB 0.013 38.499 38.487 -0.002 0.000 1.067 30 N HN 0.160 nan 8.380 nan 0.000 0.497 31 A N 1.353 124.174 122.820 0.002 0.000 2.608 31 A HA -0.158 4.162 4.320 0.000 0.000 0.247 31 A C 0.127 177.703 177.584 -0.013 0.000 0.972 31 A CA 0.314 52.355 52.037 0.007 0.000 0.838 31 A CB -0.225 18.771 19.000 -0.007 0.000 0.856 31 A HN 0.397 nan 8.150 nan 0.000 0.478 32 R N 2.554 123.061 120.500 0.012 0.000 2.216 32 R HA 0.176 4.516 4.340 0.000 0.000 0.332 32 R C 0.522 176.744 176.300 -0.130 0.000 1.056 32 R CA -0.216 55.875 56.100 -0.016 0.000 0.901 32 R CB 0.812 31.139 30.300 0.045 0.000 1.039 32 R HN 0.757 nan 8.270 nan 0.000 0.456 33 K N 1.252 121.489 120.400 -0.272 0.000 2.361 33 K HA 0.120 4.440 4.320 0.000 0.000 0.194 33 K C 0.155 176.292 176.600 -0.773 0.000 1.032 33 K CA 0.336 56.214 56.287 -0.682 0.000 1.048 33 K CB 0.846 33.036 32.500 -0.517 0.000 0.842 33 K HN 0.208 nan 8.250 nan 0.000 0.526 34 V N 3.540 123.262 119.914 -0.319 0.000 2.378 34 V HA 0.281 4.401 4.120 0.000 0.000 0.288 34 V C -0.149 175.945 176.094 -0.001 0.000 1.016 34 V CA -0.834 61.374 62.300 -0.153 0.000 0.840 34 V CB 1.350 33.130 31.823 -0.072 0.000 0.994 34 V HN 0.130 nan 8.190 nan 0.000 0.431 35 R N 3.517 124.081 120.500 0.107 0.000 2.856 35 R HA 0.670 5.010 4.340 0.000 0.000 0.258 35 R C -0.467 176.009 176.300 0.294 0.000 1.066 35 R CA -0.954 55.277 56.100 0.218 0.000 1.045 35 R CB 1.958 32.418 30.300 0.267 0.000 1.178 35 R HN 0.559 nan 8.270 nan 0.000 0.499 36 R N 0.652 121.325 120.500 0.288 0.000 2.474 36 R HA 0.567 4.907 4.340 0.000 0.000 0.295 36 R C -0.379 176.095 176.300 0.290 0.000 0.980 36 R CA -0.561 55.693 56.100 0.257 0.000 0.934 36 R CB 1.225 31.631 30.300 0.177 0.000 1.101 36 R HN 0.318 nan 8.270 nan 0.000 0.469 37 L N 2.181 123.564 121.223 0.266 0.000 2.354 37 L HA 0.359 4.699 4.340 0.000 0.000 0.264 37 L C -0.692 176.322 176.870 0.240 0.000 1.008 37 L CA -1.022 53.951 54.840 0.221 0.000 0.819 37 L CB 1.508 43.700 42.059 0.222 0.000 1.339 37 L HN 0.714 nan 8.230 nan 0.000 0.420 38 Y N 4.553 124.861 120.300 0.013 0.000 3.018 38 Y HA -0.326 4.224 4.550 0.000 0.000 0.181 38 Y C 0.773 176.683 175.900 0.016 0.000 1.542 38 Y CA 0.808 58.905 58.100 -0.005 0.000 0.975 38 Y CB -1.165 37.286 38.460 -0.015 0.000 1.379 38 Y HN 0.883 nan 8.280 nan 0.000 0.423 39 N N -0.312 118.371 118.700 -0.029 0.000 2.713 39 N HA -0.234 4.506 4.740 0.000 0.000 0.251 39 N C 0.970 176.520 175.510 0.068 0.000 1.117 39 N CA 2.147 55.187 53.050 -0.015 0.000 0.770 39 N CB -1.362 37.070 38.487 -0.093 0.000 1.137 39 N HN 1.731 nan 8.380 nan 0.000 0.566 40 G N -2.383 106.489 108.800 0.119 0.000 2.148 40 G HA2 -0.214 3.746 3.960 0.000 0.000 0.203 40 G HA3 -0.214 3.746 3.960 0.000 0.000 0.203 40 G C 0.839 175.825 174.900 0.144 0.000 0.993 40 G CA 1.329 46.503 45.100 0.124 0.000 0.661 40 G HN 0.870 nan 8.290 nan 0.000 0.518 41 K N -0.770 119.748 120.400 0.197 0.000 2.243 41 K HA 0.710 5.030 4.320 0.000 0.000 0.201 41 K C 1.499 178.185 176.600 0.143 0.000 1.051 41 K CA 1.985 58.379 56.287 0.179 0.000 0.970 41 K CB -0.012 32.637 32.500 0.248 0.000 0.755 41 K HN 2.008 nan 8.250 nan 0.000 0.465 42 V N -2.228 117.791 119.914 0.175 0.000 2.876 42 V HA 0.736 4.856 4.120 0.000 0.000 0.312 42 V C -0.629 175.591 176.094 0.210 0.000 1.085 42 V CA -1.391 61.016 62.300 0.179 0.000 0.945 42 V CB 1.727 33.673 31.823 0.206 0.000 1.017 42 V HN 0.184 nan 8.190 nan 0.000 0.428 43 L N 3.567 124.903 121.223 0.188 0.000 2.309 43 L HA 0.928 5.268 4.340 0.000 0.000 0.282 43 L C 0.283 177.282 176.870 0.216 0.000 1.036 43 L CA -0.507 54.444 54.840 0.185 0.000 0.806 43 L CB 1.720 43.853 42.059 0.122 0.000 1.220 43 L HN 1.026 nan 8.230 nan 0.000 0.429 44 A N 1.955 124.933 122.820 0.263 0.000 2.381 44 A HA 0.791 5.111 4.320 0.000 0.000 0.299 44 A C -0.391 177.320 177.584 0.212 0.000 1.049 44 A CA -0.367 51.848 52.037 0.297 0.000 0.715 44 A CB 1.622 20.969 19.000 0.578 0.000 1.222 44 A HN 0.740 nan 8.150 nan 0.000 0.428 45 G N 1.313 110.180 108.800 0.111 0.000 2.530 45 G HA2 0.712 4.672 3.960 0.000 0.000 0.316 45 G HA3 0.712 4.672 3.960 0.000 0.000 0.316 45 G C -0.701 174.203 174.900 0.007 0.000 1.298 45 G CA -0.552 44.508 45.100 -0.068 0.000 0.948 45 G HN 0.927 nan 8.290 nan 0.000 0.486 46 F N 0.434 120.315 119.950 -0.115 0.000 2.575 46 F HA 0.929 5.456 4.527 0.000 0.000 0.330 46 F C 0.053 175.774 175.800 -0.132 0.000 1.056 46 F CA -2.144 55.784 58.000 -0.120 0.000 0.964 46 F CB 1.999 40.911 39.000 -0.148 0.000 1.258 46 F HN 0.726 nan 8.300 nan 0.000 0.484 47 A N 0.058 122.920 122.820 0.071 0.000 2.566 47 A HA 0.696 5.016 4.320 0.000 0.000 0.297 47 A C -0.117 177.456 177.584 -0.018 0.000 1.059 47 A CA -0.290 51.731 52.037 -0.026 0.000 0.691 47 A CB 1.033 19.995 19.000 -0.064 0.000 1.282 47 A HN 2.262 nan 8.150 nan 0.000 0.401 48 G N 0.364 109.132 108.800 -0.053 0.000 2.244 48 G HA2 0.557 4.517 3.960 0.000 0.000 0.163 48 G HA3 0.557 4.517 3.960 0.000 0.000 0.163 48 G C 1.168 176.026 174.900 -0.070 0.000 1.064 48 G CA 0.732 45.794 45.100 -0.063 0.000 0.757 48 G HN 2.956 nan 8.290 nan 0.000 0.484 49 G N 0.173 108.920 108.800 -0.088 0.000 3.038 49 G HA2 0.279 4.239 3.960 0.000 0.000 0.241 49 G HA3 0.279 4.239 3.960 0.000 0.000 0.241 49 G C 1.653 176.503 174.900 -0.083 0.000 0.968 49 G CA 1.007 46.056 45.100 -0.086 0.000 0.949 49 G HN 2.430 nan 8.290 nan 0.000 0.394 50 T N 0.687 115.169 114.554 -0.120 0.000 1.696 50 T HA -0.231 4.119 4.350 0.000 0.000 0.110 50 T C 2.729 177.371 174.700 -0.097 0.000 1.926 50 T CA 3.500 65.493 62.100 -0.178 0.000 0.857 50 T CB -1.170 67.661 68.868 -0.063 0.000 0.808 50 T HN 2.484 nan 8.240 nan 0.000 0.389 51 A N 2.537 125.381 122.820 0.040 0.000 2.018 51 A HA -0.399 3.921 4.320 0.000 0.000 0.250 51 A C 1.975 179.619 177.584 0.101 0.000 2.130 51 A CA 3.543 55.644 52.037 0.107 0.000 0.912 51 A CB -1.850 17.192 19.000 0.071 0.000 0.799 51 A HN 0.922 nan 8.150 nan 0.000 0.504 52 D N -0.500 119.934 120.400 0.056 0.000 2.116 52 D HA -0.021 4.619 4.640 0.000 0.000 0.193 52 D C 2.196 178.526 176.300 0.051 0.000 0.998 52 D CA 2.094 56.131 54.000 0.062 0.000 0.836 52 D CB -0.396 40.422 40.800 0.031 0.000 0.951 52 D HN 0.612 nan 8.370 nan 0.000 0.449 53 A N -0.387 122.425 122.820 -0.013 0.000 1.986 53 A HA -0.215 4.105 4.320 0.000 0.000 0.220 53 A C 2.041 179.540 177.584 -0.141 0.000 1.171 53 A CA 1.257 53.257 52.037 -0.062 0.000 0.640 53 A CB -0.937 18.014 19.000 -0.083 0.000 0.811 53 A HN 0.291 nan 8.150 nan 0.000 0.451 54 F N -0.377 119.494 119.950 -0.132 0.000 2.147 54 F HA -0.106 4.421 4.527 0.000 0.000 0.291 54 F C 3.053 178.851 175.800 -0.002 0.000 1.093 54 F CA 1.207 59.106 58.000 -0.169 0.000 1.263 54 F CB -0.234 38.709 39.000 -0.095 0.000 1.036 54 F HN 0.363 nan 8.300 nan 0.000 0.481 55 T N -0.384 114.316 114.554 0.243 0.000 2.897 55 T HA -0.227 4.123 4.350 0.000 0.000 0.271 55 T C 1.724 176.536 174.700 0.187 0.000 1.084 55 T CA 1.240 63.443 62.100 0.171 0.000 1.123 55 T CB -0.545 68.406 68.868 0.138 0.000 0.865 55 T HN 0.232 nan 8.240 nan 0.000 0.496 56 L N -0.650 120.696 121.223 0.205 0.000 2.179 56 L HA 0.257 4.597 4.340 0.000 0.000 0.208 56 L C 2.020 179.048 176.870 0.264 0.000 1.096 56 L CA 1.187 56.172 54.840 0.241 0.000 0.779 56 L CB -0.749 41.419 42.059 0.182 0.000 0.922 56 L HN 0.315 nan 8.230 nan 0.000 0.443 57 F N 1.128 121.106 119.950 0.045 0.000 2.084 57 F HA -0.108 4.419 4.527 0.000 0.000 0.296 57 F C 2.483 178.351 175.800 0.113 0.000 1.111 57 F CA 2.212 60.238 58.000 0.043 0.000 1.224 57 F CB -1.003 37.919 39.000 -0.130 0.000 0.991 57 F HN 0.218 nan 8.300 nan 0.000 0.471 58 E N 0.860 121.076 120.200 0.027 0.000 2.049 58 E HA -0.235 4.115 4.350 0.000 0.000 0.198 58 E C 1.935 178.496 176.600 -0.065 0.000 1.007 58 E CA 1.898 58.231 56.400 -0.110 0.000 0.809 58 E CB -1.426 28.259 29.700 -0.025 0.000 0.749 58 E HN 0.389 nan 8.360 nan 0.000 0.450 59 L N -0.835 120.407 121.223 0.032 0.000 2.189 59 L HA -0.042 4.299 4.340 0.000 0.000 0.214 59 L C 2.313 179.225 176.870 0.070 0.000 1.097 59 L CA 1.682 56.544 54.840 0.036 0.000 0.764 59 L CB -0.634 41.465 42.059 0.066 0.000 0.900 59 L HN 0.540 nan 8.230 nan 0.000 0.436 60 F N -0.571 119.348 119.950 -0.052 0.000 2.615 60 F HA -0.017 4.510 4.527 0.000 0.000 0.297 60 F C 2.299 178.041 175.800 -0.097 0.000 1.124 60 F CA 0.746 58.718 58.000 -0.045 0.000 1.451 60 F CB 0.040 39.048 39.000 0.013 0.000 1.103 60 F HN 0.195 nan 8.300 nan 0.000 0.569 61 E N 0.454 120.550 120.200 -0.174 0.000 2.042 61 E HA -0.128 4.222 4.350 0.000 0.000 0.189 61 E C 2.516 179.005 176.600 -0.184 0.000 0.974 61 E CA 1.034 57.286 56.400 -0.246 0.000 0.806 61 E CB -0.090 29.433 29.700 -0.296 0.000 0.769 61 E HN 0.269 nan 8.360 nan 0.000 0.451 62 R N 1.014 121.432 120.500 -0.137 0.000 2.303 62 R HA -0.121 4.219 4.340 0.000 0.000 0.225 62 R C 1.812 178.058 176.300 -0.091 0.000 1.114 62 R CA 1.792 57.836 56.100 -0.094 0.000 1.007 62 R CB -0.727 29.529 30.300 -0.074 0.000 0.861 62 R HN -0.035 nan 8.270 nan 0.000 0.471 63 K N -0.887 119.413 120.400 -0.167 0.000 2.354 63 K HA 0.393 4.713 4.320 0.000 0.000 0.194 63 K C 1.734 178.175 176.600 -0.266 0.000 1.045 63 K CA 0.210 56.366 56.287 -0.217 0.000 1.026 63 K CB 0.352 32.679 32.500 -0.289 0.000 0.866 63 K HN 0.372 nan 8.250 nan 0.000 0.530 64 L N 0.211 121.252 121.223 -0.305 0.000 2.168 64 L HA 0.058 4.398 4.340 0.000 0.000 0.203 64 L C 1.421 178.318 176.870 0.045 0.000 1.078 64 L CA 1.054 55.746 54.840 -0.247 0.000 0.780 64 L CB -0.078 41.793 42.059 -0.313 0.000 0.939 64 L HN 0.197 nan 8.230 nan 0.000 0.451 65 E N 0.049 120.299 120.200 0.083 0.000 2.545 65 E HA 0.390 4.740 4.350 0.000 0.000 0.271 65 E C 0.565 177.196 176.600 0.052 0.000 1.508 65 E CA 0.786 57.255 56.400 0.114 0.000 1.774 65 E CB -0.428 29.268 29.700 -0.007 0.000 1.460 65 E HN 0.400 nan 8.360 nan 0.000 0.449 66 M N -0.859 118.792 119.600 0.086 0.000 3.311 66 M HA 0.386 4.866 4.480 0.000 0.000 0.513 66 M C 0.381 176.732 176.300 0.085 0.000 1.481 66 M CA 0.430 55.779 55.300 0.082 0.000 0.844 66 M CB -0.522 32.150 32.600 0.119 0.000 1.927 66 M HN 0.420 nan 8.290 nan 0.000 0.660 67 H N -0.290 118.716 119.070 -0.107 0.000 3.234 67 H HA 0.482 5.038 4.556 0.000 0.000 0.253 67 H C 0.427 175.546 175.328 -0.348 0.000 1.171 67 H CA 0.449 56.398 56.048 -0.167 0.000 0.990 67 H CB 0.445 30.133 29.762 -0.124 0.000 2.344 67 H HN 0.699 nan 8.280 nan 0.000 0.713 68 Q N -0.144 119.553 119.800 -0.172 0.000 2.481 68 Q HA -0.223 4.117 4.340 0.000 0.000 0.272 68 Q C 1.081 176.742 176.000 -0.565 0.000 1.157 68 Q CA 0.829 56.474 55.803 -0.264 0.000 0.935 68 Q CB -1.848 26.613 28.738 -0.462 0.000 1.338 68 Q HN 0.768 nan 8.270 nan 0.000 0.494 69 G N -0.178 108.196 108.800 -0.710 0.000 2.179 69 G HA2 -0.350 3.610 3.960 0.000 0.000 0.257 69 G HA3 -0.350 3.610 3.960 0.000 0.000 0.257 69 G C -0.256 174.430 174.900 -0.357 0.000 1.010 69 G CA 0.518 45.018 45.100 -1.000 0.000 0.736 69 G HN 0.753 nan 8.290 nan 0.000 0.513 70 H N -0.214 118.719 119.070 -0.228 0.000 3.205 70 H HA 0.310 4.866 4.556 0.000 0.000 0.262 70 H C 1.754 177.027 175.328 -0.091 0.000 1.333 70 H CA -0.619 55.362 56.048 -0.111 0.000 1.499 70 H CB 0.822 30.564 29.762 -0.033 0.000 1.609 70 H HN 0.204 nan 8.280 nan 0.000 0.498 71 L N 3.304 124.561 121.223 0.057 0.000 1.965 71 L HA -0.308 4.032 4.340 0.000 0.000 0.226 71 L C 2.070 179.027 176.870 0.146 0.000 1.083 71 L CA 1.624 56.536 54.840 0.119 0.000 0.790 71 L CB -0.610 41.535 42.059 0.143 0.000 0.898 71 L HN 0.512 nan 8.230 nan 0.000 0.439 72 L N -0.130 121.151 121.223 0.097 0.000 2.013 72 L HA -0.262 4.078 4.340 0.000 0.000 0.212 72 L C 2.822 179.735 176.870 0.071 0.000 1.073 72 L CA 2.926 57.813 54.840 0.079 0.000 0.753 72 L CB -1.432 40.649 42.059 0.035 0.000 0.890 72 L HN 0.442 nan 8.230 nan 0.000 0.432 73 K N -1.485 118.952 120.400 0.062 0.000 2.057 73 K HA -0.103 4.217 4.320 0.000 0.000 0.206 73 K C 2.157 178.720 176.600 -0.061 0.000 1.050 73 K CA 1.712 58.028 56.287 0.049 0.000 0.935 73 K CB -1.409 31.179 32.500 0.147 0.000 0.715 73 K HN 0.553 nan 8.250 nan 0.000 0.439 74 S N 0.660 116.292 115.700 -0.113 0.000 2.383 74 S HA -0.036 4.434 4.470 0.000 0.000 0.229 74 S C 2.538 177.123 174.600 -0.026 0.000 1.030 74 S CA 1.118 59.146 58.200 -0.286 0.000 1.002 74 S CB -0.466 62.472 63.200 -0.436 0.000 0.829 74 S HN 0.801 nan 8.310 nan 0.000 0.467 75 A N 1.570 124.520 122.820 0.218 0.000 1.851 75 A HA -0.087 4.233 4.320 0.000 0.000 0.216 75 A C 2.378 180.060 177.584 0.163 0.000 1.195 75 A CA 1.916 54.147 52.037 0.323 0.000 0.622 75 A CB -1.147 17.997 19.000 0.240 0.000 0.831 75 A HN 0.350 nan 8.150 nan 0.000 0.444 76 V N 0.267 120.237 119.914 0.093 0.000 2.490 76 V HA -0.195 3.925 4.120 0.000 0.000 0.250 76 V C 3.020 179.138 176.094 0.040 0.000 1.061 76 V CA 2.603 64.943 62.300 0.068 0.000 1.064 76 V CB -1.678 30.175 31.823 0.050 0.000 0.670 76 V HN 0.792 nan 8.190 nan 0.000 0.461 77 E N 0.251 120.437 120.200 -0.023 0.000 2.110 77 E HA -0.231 4.119 4.350 0.000 0.000 0.193 77 E C 2.078 178.651 176.600 -0.044 0.000 0.988 77 E CA 1.657 58.016 56.400 -0.069 0.000 0.804 77 E CB -0.513 29.032 29.700 -0.258 0.000 0.745 77 E HN 0.476 nan 8.360 nan 0.000 0.458 78 L N 0.333 121.558 121.223 0.003 0.000 2.072 78 L HA 0.299 4.639 4.340 0.000 0.000 0.205 78 L C 2.760 179.694 176.870 0.107 0.000 1.079 78 L CA 2.150 57.012 54.840 0.036 0.000 0.752 78 L CB -0.853 41.321 42.059 0.192 0.000 0.906 78 L HN 0.314 nan 8.230 nan 0.000 0.436 79 A N 0.019 122.967 122.820 0.212 0.000 1.883 79 A HA -0.218 4.102 4.320 0.000 0.000 0.217 79 A C 2.528 180.246 177.584 0.224 0.000 1.186 79 A CA 2.672 54.893 52.037 0.307 0.000 0.624 79 A CB -1.106 18.010 19.000 0.193 0.000 0.822 79 A HN 0.451 nan 8.150 nan 0.000 0.444 80 K N -0.322 120.141 120.400 0.104 0.000 2.360 80 K HA -0.161 4.159 4.320 0.000 0.000 0.201 80 K C 1.340 177.946 176.600 0.011 0.000 1.046 80 K CA 1.822 58.146 56.287 0.061 0.000 0.940 80 K CB -0.884 31.636 32.500 0.033 0.000 0.748 80 K HN 0.515 nan 8.250 nan 0.000 0.465 81 D N -1.644 118.709 120.400 -0.077 0.000 2.363 81 D HA -0.011 4.629 4.640 0.000 0.000 0.226 81 D C 0.998 177.102 176.300 -0.327 0.000 1.020 81 D CA 0.085 53.944 54.000 -0.235 0.000 0.892 81 D CB 0.063 40.631 40.800 -0.386 0.000 0.900 81 D HN 0.667 nan 8.370 nan 0.000 0.531 82 W N -0.006 121.302 121.300 0.013 0.000 2.866 82 W HA 0.170 4.830 4.660 0.000 0.000 0.258 82 W C 1.127 177.652 176.519 0.009 0.000 1.183 82 W CA -0.155 57.196 57.345 0.011 0.000 1.451 82 W CB 0.076 29.543 29.460 0.011 0.000 0.959 82 W HN -0.095 nan 8.180 nan 0.000 0.622 83 R N 0.922 121.549 120.500 0.211 0.000 2.404 83 R HA 0.047 4.387 4.340 0.000 0.000 0.236 83 R C 0.902 177.248 176.300 0.076 0.000 1.044 83 R CA 0.540 56.718 56.100 0.130 0.000 1.133 83 R CB -0.374 29.990 30.300 0.107 0.000 1.142 83 R HN -0.045 nan 8.270 nan 0.000 0.512 84 T N -3.520 111.070 114.554 0.060 0.000 2.893 84 T HA 0.183 4.533 4.350 0.000 0.000 0.281 84 T C 0.637 175.357 174.700 0.033 0.000 1.027 84 T CA -0.748 61.371 62.100 0.032 0.000 0.953 84 T CB 0.958 69.829 68.868 0.006 0.000 1.434 84 T HN -0.152 nan 8.240 nan 0.000 0.597 85 D N -0.068 120.344 120.400 0.020 0.000 2.091 85 D HA 0.030 4.670 4.640 0.000 0.000 0.199 85 D C 1.112 177.424 176.300 0.021 0.000 0.980 85 D CA 0.962 54.973 54.000 0.020 0.000 0.831 85 D CB -0.072 40.735 40.800 0.012 0.000 0.987 85 D HN 0.457 nan 8.370 nan 0.000 0.460 86 R N 1.023 121.529 120.500 0.011 0.000 2.296 86 R HA 0.514 4.854 4.340 0.000 0.000 0.327 86 R C -0.536 175.767 176.300 0.005 0.000 1.137 86 R CA -0.445 55.659 56.100 0.007 0.000 1.020 86 R CB 0.260 30.557 30.300 -0.005 0.000 1.110 86 R HN 0.057 nan 8.270 nan 0.000 0.499 87 A N 3.793 126.634 122.820 0.035 0.000 2.455 87 A HA 0.043 4.363 4.320 0.000 0.000 0.244 87 A C 0.128 177.720 177.584 0.013 0.000 1.099 87 A CA -0.221 51.856 52.037 0.067 0.000 0.786 87 A CB 0.319 19.402 19.000 0.138 0.000 1.051 87 A HN 0.831 nan 8.150 nan 0.000 0.508 88 L N 1.399 122.608 121.223 -0.023 0.000 2.843 88 L HA 0.315 4.655 4.340 0.000 0.000 0.234 88 L C 0.802 177.774 176.870 0.170 0.000 1.264 88 L CA -0.177 54.571 54.840 -0.154 0.000 1.052 88 L CB -0.918 40.708 42.059 -0.723 0.000 1.372 88 L HN 1.099 nan 8.230 nan 0.000 0.466 89 R N 1.267 121.875 120.500 0.180 0.000 3.748 89 R HA -0.293 4.047 4.340 0.000 0.000 0.513 89 R C -0.595 175.907 176.300 0.337 0.000 0.241 89 R CA 2.041 58.267 56.100 0.210 0.000 1.601 89 R CB -0.488 29.919 30.300 0.178 0.000 0.984 89 R HN 0.367 nan 8.270 nan 0.000 0.573 90 K N -0.179 120.367 120.400 0.243 0.000 2.589 90 K HA 0.551 4.871 4.320 0.000 0.000 0.253 90 K C -1.530 175.097 176.600 0.044 0.000 0.974 90 K CA -0.369 55.981 56.287 0.104 0.000 0.835 90 K CB 1.293 33.805 32.500 0.020 0.000 1.272 90 K HN 0.316 nan 8.250 nan 0.000 0.444 91 L N 2.490 123.686 121.223 -0.045 0.000 2.275 91 L HA 0.410 4.750 4.340 0.000 0.000 0.288 91 L C 0.623 177.440 176.870 -0.089 0.000 1.046 91 L CA -0.702 54.122 54.840 -0.026 0.000 0.805 91 L CB 1.911 43.991 42.059 0.035 0.000 1.193 91 L HN 0.743 nan 8.230 nan 0.000 0.426 92 E N 4.003 124.175 120.200 -0.047 0.000 2.346 92 E HA 0.485 4.835 4.350 0.000 0.000 0.317 92 E C -0.307 176.257 176.600 -0.060 0.000 1.404 92 E CA -0.075 56.289 56.400 -0.060 0.000 1.534 92 E CB 0.231 29.904 29.700 -0.044 0.000 1.309 92 E HN 0.592 nan 8.360 nan 0.000 0.499 93 A N 1.363 124.139 122.820 -0.074 0.000 2.566 93 A HA 0.747 5.067 4.320 0.000 0.000 0.290 93 A C -1.015 176.530 177.584 -0.065 0.000 1.071 93 A CA -0.906 51.099 52.037 -0.052 0.000 0.658 93 A CB 1.223 20.213 19.000 -0.017 0.000 1.285 93 A HN 0.284 nan 8.150 nan 0.000 0.427 94 M N -0.275 119.304 119.600 -0.035 0.000 2.520 94 M HA 0.851 5.331 4.480 0.000 0.000 0.283 94 M C -2.188 174.115 176.300 0.004 0.000 1.237 94 M CA -0.711 54.564 55.300 -0.042 0.000 0.885 94 M CB 1.656 34.215 32.600 -0.069 0.000 1.727 94 M HN 0.461 nan 8.290 nan 0.000 0.468 95 L N 2.383 123.598 121.223 -0.014 0.000 2.333 95 L HA 0.707 5.047 4.340 0.000 0.000 0.269 95 L C -0.928 175.914 176.870 -0.047 0.000 1.010 95 L CA -0.572 54.271 54.840 0.005 0.000 0.818 95 L CB 2.275 44.322 42.059 -0.021 0.000 1.306 95 L HN 0.723 nan 8.230 nan 0.000 0.430 96 I N 3.138 123.695 120.570 -0.021 0.000 2.411 96 I HA 0.467 4.637 4.170 0.000 0.000 0.284 96 I C -0.723 175.383 176.117 -0.018 0.000 1.012 96 I CA -0.865 60.413 61.300 -0.036 0.000 1.119 96 I CB 1.699 39.682 38.000 -0.029 0.000 1.261 96 I HN 0.313 nan 8.210 nan 0.000 0.448 97 V N 3.287 123.170 119.914 -0.053 0.000 2.628 97 V HA 1.031 5.151 4.120 0.000 0.000 0.306 97 V C -0.335 175.787 176.094 0.046 0.000 1.045 97 V CA -0.456 61.842 62.300 -0.005 0.000 0.905 97 V CB 1.637 33.366 31.823 -0.157 0.000 0.997 97 V HN 0.816 nan 8.190 nan 0.000 0.436 98 A N 3.238 126.115 122.820 0.095 0.000 2.555 98 A HA 0.782 5.102 4.320 0.000 0.000 0.297 98 A C -1.206 176.436 177.584 0.097 0.000 1.060 98 A CA -0.208 51.877 52.037 0.082 0.000 0.710 98 A CB 1.675 20.706 19.000 0.051 0.000 1.282 98 A HN 1.272 nan 8.150 nan 0.000 0.399 99 D N 1.193 121.643 120.400 0.083 0.000 2.689 99 D HA 0.637 5.277 4.640 0.000 0.000 0.255 99 D C 1.081 177.414 176.300 0.055 0.000 1.113 99 D CA 0.258 54.303 54.000 0.075 0.000 1.115 99 D CB 0.145 40.985 40.800 0.067 0.000 1.334 99 D HN 0.570 nan 8.370 nan 0.000 0.621 100 E N -0.617 119.612 120.200 0.049 0.000 2.130 100 E HA -0.144 4.206 4.350 0.000 0.000 0.196 100 E C 2.016 178.634 176.600 0.029 0.000 0.998 100 E CA 3.160 59.583 56.400 0.038 0.000 0.806 100 E CB -1.303 28.418 29.700 0.036 0.000 0.738 100 E HN 0.711 nan 8.360 nan 0.000 0.459 101 K N 0.425 120.841 120.400 0.026 0.000 1.992 101 K HA 0.126 4.446 4.320 0.000 0.000 0.210 101 K C 1.468 178.079 176.600 0.018 0.000 1.036 101 K CA 1.224 57.520 56.287 0.016 0.000 0.946 101 K CB -0.014 32.490 32.500 0.007 0.000 0.742 101 K HN 0.443 nan 8.250 nan 0.000 0.442 102 E N -0.545 119.670 120.200 0.025 0.000 2.316 102 E HA 0.525 4.875 4.350 0.000 0.000 0.258 102 E C -1.047 175.575 176.600 0.036 0.000 0.952 102 E CA -0.491 55.925 56.400 0.026 0.000 0.818 102 E CB 1.877 31.592 29.700 0.025 0.000 1.260 102 E HN 0.510 nan 8.360 nan 0.000 0.416 103 S N 0.174 115.891 115.700 0.027 0.000 2.548 103 S HA 0.780 5.250 4.470 0.000 0.000 0.276 103 S C -0.498 174.108 174.600 0.011 0.000 1.129 103 S CA -0.818 57.396 58.200 0.023 0.000 0.931 103 S CB 1.120 64.328 63.200 0.015 0.000 1.068 103 S HN 0.365 nan 8.310 nan 0.000 0.480 104 L N 1.829 123.051 121.223 -0.001 0.000 2.389 104 L HA 0.701 5.041 4.340 0.000 0.000 0.249 104 L C -1.276 175.564 176.870 -0.049 0.000 1.083 104 L CA -1.121 53.706 54.840 -0.020 0.000 0.876 104 L CB 2.093 44.143 42.059 -0.016 0.000 1.489 104 L HN 0.837 nan 8.230 nan 0.000 0.412 105 I N 1.446 121.983 120.570 -0.055 0.000 2.500 105 I HA 0.492 4.662 4.170 0.000 0.000 0.286 105 I C -1.570 174.503 176.117 -0.075 0.000 1.063 105 I CA -0.262 60.997 61.300 -0.068 0.000 1.062 105 I CB 1.443 39.411 38.000 -0.053 0.000 1.223 105 I HN 0.426 nan 8.210 nan 0.000 0.435 106 I N 6.718 127.226 120.570 -0.103 0.000 2.406 106 I HA 0.386 4.556 4.170 0.000 0.000 0.290 106 I C 0.248 176.308 176.117 -0.094 0.000 0.999 106 I CA -0.529 60.718 61.300 -0.088 0.000 1.124 106 I CB 2.165 40.095 38.000 -0.117 0.000 1.289 106 I HN 0.548 nan 8.210 nan 0.000 0.441 107 T N 1.015 115.494 114.554 -0.125 0.000 2.902 107 T HA 0.391 4.741 4.350 0.000 0.000 0.283 107 T C 0.973 175.433 174.700 -0.400 0.000 1.009 107 T CA -0.697 61.283 62.100 -0.200 0.000 1.051 107 T CB 1.767 70.520 68.868 -0.192 0.000 0.999 107 T HN 0.753 nan 8.240 nan 0.000 0.474 108 G N 1.180 109.704 108.800 -0.460 0.000 3.186 108 G HA2 0.209 4.169 3.960 0.000 0.000 0.214 108 G HA3 0.209 4.169 3.960 0.000 0.000 0.214 108 G C 0.732 174.820 174.900 -1.352 0.000 1.222 108 G CA -0.117 44.462 45.100 -0.869 0.000 0.921 108 G HN 0.841 nan 8.290 nan 0.000 0.504 109 I N -0.970 118.976 120.570 -1.039 0.000 4.187 109 I HA 0.279 4.449 4.170 0.000 0.000 0.326 109 I C 1.513 177.188 176.117 -0.737 0.000 1.302 109 I CA 0.439 61.254 61.300 -0.809 0.000 1.196 109 I CB 0.663 38.438 38.000 -0.375 0.000 1.095 109 I HN 0.175 nan 8.210 nan 0.000 0.411 110 G N 2.707 111.114 108.800 -0.655 0.000 2.455 110 G HA2 -0.125 3.835 3.960 0.000 0.000 0.169 110 G HA3 -0.125 3.835 3.960 0.000 0.000 0.169 110 G C -0.802 174.122 174.900 0.041 0.000 1.074 110 G CA -0.251 44.855 45.100 0.009 0.000 0.796 110 G HN 0.405 nan 8.290 nan 0.000 0.489 111 D N -0.908 119.478 120.400 -0.024 0.000 2.753 111 D HA 0.574 5.214 4.640 0.000 0.000 0.224 111 D C -0.634 175.665 176.300 -0.001 0.000 1.213 111 D CA -0.747 53.252 54.000 -0.002 0.000 0.833 111 D CB 2.355 43.135 40.800 -0.034 0.000 1.607 111 D HN 0.303 nan 8.370 nan 0.000 0.463 112 V N 0.538 120.461 119.914 0.015 0.000 2.540 112 V HA 0.501 4.621 4.120 0.000 0.000 0.302 112 V C -0.145 175.948 176.094 -0.002 0.000 1.035 112 V CA -0.745 61.561 62.300 0.010 0.000 0.873 112 V CB 1.780 33.625 31.823 0.037 0.000 0.992 112 V HN 0.530 nan 8.190 nan 0.000 0.428 113 V N 4.278 124.183 119.914 -0.014 0.000 2.588 113 V HA 0.479 4.599 4.120 0.000 0.000 0.304 113 V C -0.364 175.722 176.094 -0.013 0.000 1.042 113 V CA -0.743 61.548 62.300 -0.015 0.000 0.877 113 V CB 1.804 33.611 31.823 -0.026 0.000 0.996 113 V HN 0.907 nan 8.190 nan 0.000 0.425 114 Q N 3.652 123.447 119.800 -0.008 0.000 2.230 114 Q HA 0.445 4.785 4.340 0.000 0.000 0.253 114 Q C -2.285 173.709 176.000 -0.010 0.000 0.919 114 Q CA -1.627 54.172 55.803 -0.006 0.000 0.908 114 Q CB 1.611 30.348 28.738 -0.001 0.000 1.245 114 Q HN 0.517 nan 8.270 nan 0.000 0.437 115 P HA -0.019 nan 4.420 nan 0.000 0.273 115 P C -0.485 176.809 177.300 -0.011 0.000 1.258 115 P CA 0.124 63.216 63.100 -0.013 0.000 0.802 115 P CB 0.334 32.028 31.700 -0.011 0.000 1.040 116 E N -0.805 119.388 120.200 -0.012 0.000 2.267 116 E HA 0.478 4.828 4.350 0.000 0.000 0.258 116 E C 1.560 178.155 176.600 -0.008 0.000 1.074 116 E CA 0.084 56.478 56.400 -0.010 0.000 0.915 116 E CB -1.038 28.656 29.700 -0.011 0.000 1.186 116 E HN 0.466 nan 8.360 nan 0.000 0.439 117 E N 0.300 120.496 120.200 -0.006 0.000 2.200 117 E HA -0.370 3.980 4.350 0.000 0.000 0.211 117 E C 1.531 178.128 176.600 -0.005 0.000 1.048 117 E CA 2.677 59.074 56.400 -0.005 0.000 0.851 117 E CB -1.281 28.417 29.700 -0.004 0.000 0.747 117 E HN 0.853 nan 8.360 nan 0.000 0.462 118 D N -1.337 119.059 120.400 -0.006 0.000 2.350 118 D HA -0.091 4.549 4.640 0.000 0.000 0.216 118 D C 0.633 176.929 176.300 -0.007 0.000 0.968 118 D CA 0.782 54.779 54.000 -0.006 0.000 0.894 118 D CB 0.166 40.961 40.800 -0.008 0.000 0.909 118 D HN 0.297 nan 8.370 nan 0.000 0.520 119 Q N -0.660 119.136 119.800 -0.007 0.000 2.481 119 Q HA -0.145 4.195 4.340 0.000 0.000 0.283 119 Q C -0.771 175.222 176.000 -0.011 0.000 1.292 119 Q CA 0.602 56.401 55.803 -0.007 0.000 0.819 119 Q CB -1.967 26.770 28.738 -0.003 0.000 1.202 119 Q HN 0.596 nan 8.270 nan 0.000 0.446 120 I N 0.700 121.260 120.570 -0.016 0.000 2.433 120 I HA 0.522 4.692 4.170 0.000 0.000 0.292 120 I C 0.245 176.347 176.117 -0.026 0.000 1.001 120 I CA -0.744 60.543 61.300 -0.022 0.000 1.119 120 I CB 1.648 39.634 38.000 -0.023 0.000 1.289 120 I HN 0.001 nan 8.210 nan 0.000 0.438 121 L N 5.422 126.626 121.223 -0.031 0.000 2.408 121 L HA 0.871 5.211 4.340 0.000 0.000 0.268 121 L C -0.613 176.229 176.870 -0.047 0.000 0.986 121 L CA -0.603 54.214 54.840 -0.037 0.000 0.820 121 L CB 2.142 44.181 42.059 -0.033 0.000 1.303 121 L HN 0.713 nan 8.230 nan 0.000 0.411 122 A N 3.676 126.464 122.820 -0.053 0.000 2.515 122 A HA 0.959 5.279 4.320 0.000 0.000 0.298 122 A C -1.110 176.431 177.584 -0.070 0.000 1.059 122 A CA -0.457 51.542 52.037 -0.063 0.000 0.698 122 A CB 2.157 21.118 19.000 -0.066 0.000 1.289 122 A HN 0.717 nan 8.150 nan 0.000 0.404 123 I N -1.943 118.583 120.570 -0.074 0.000 3.195 123 I HA 0.956 5.126 4.170 0.000 0.000 0.313 123 I C 0.240 176.309 176.117 -0.081 0.000 1.237 123 I CA -0.423 60.831 61.300 -0.077 0.000 0.963 123 I CB 1.952 39.913 38.000 -0.066 0.000 1.278 123 I HN 2.149 nan 8.210 nan 0.000 0.460 124 G N 1.745 110.497 108.800 -0.081 0.000 2.707 124 G HA2 -0.085 3.875 3.960 0.000 0.000 0.686 124 G HA3 -0.085 3.875 3.960 0.000 0.000 0.686 124 G C 0.318 175.172 174.900 -0.077 0.000 1.315 124 G CA -0.007 45.049 45.100 -0.074 0.000 0.832 124 G HN 1.633 nan 8.290 nan 0.000 0.573 125 S N -0.654 115.020 115.700 -0.043 0.000 2.365 125 S HA -0.052 4.418 4.470 0.000 0.000 0.225 125 S C 2.504 177.061 174.600 -0.071 0.000 1.039 125 S CA 2.301 60.495 58.200 -0.011 0.000 1.033 125 S CB -0.630 62.645 63.200 0.125 0.000 0.887 125 S HN 2.279 nan 8.310 nan 0.000 0.447 126 G N 0.899 109.696 108.800 -0.004 0.000 2.848 126 G HA2 0.359 4.319 3.960 0.000 0.000 0.208 126 G HA3 0.359 4.319 3.960 0.000 0.000 0.208 126 G C 1.141 175.950 174.900 -0.151 0.000 1.152 126 G CA 0.346 45.452 45.100 0.010 0.000 0.789 126 G HN 0.660 nan 8.290 nan 0.000 0.531 127 G N 2.039 110.725 108.800 -0.190 0.000 2.812 127 G HA2 -0.374 3.586 3.960 0.000 0.000 0.218 127 G HA3 -0.374 3.586 3.960 0.000 0.000 0.218 127 G C 1.644 176.421 174.900 -0.204 0.000 1.287 127 G CA 1.056 46.051 45.100 -0.174 0.000 0.796 127 G HN 0.458 nan 8.290 nan 0.000 0.649 128 N N 0.080 118.596 118.700 -0.307 0.000 2.348 128 N HA -0.115 4.625 4.740 0.000 0.000 0.185 128 N C 1.960 177.389 175.510 -0.135 0.000 1.019 128 N CA 1.310 54.221 53.050 -0.232 0.000 0.880 128 N CB -0.338 38.001 38.487 -0.247 0.000 0.965 128 N HN 0.659 nan 8.380 nan 0.000 0.437 129 Y N 1.180 121.475 120.300 -0.008 0.000 2.163 129 Y HA -0.087 4.463 4.550 0.000 0.000 0.288 129 Y C 2.675 178.566 175.900 -0.015 0.000 1.136 129 Y CA 0.626 58.721 58.100 -0.008 0.000 1.147 129 Y CB -0.168 38.291 38.460 -0.001 0.000 0.987 129 Y HN 0.049 nan 8.280 nan 0.000 0.509 130 A N 0.299 123.176 122.820 0.096 0.000 1.898 130 A HA -0.188 4.132 4.320 0.000 0.000 0.216 130 A C 2.102 179.686 177.584 0.001 0.000 1.181 130 A CA 1.527 53.583 52.037 0.030 0.000 0.620 130 A CB -0.995 18.000 19.000 -0.008 0.000 0.819 130 A HN 0.464 nan 8.150 nan 0.000 0.442 131 L N -0.112 121.101 121.223 -0.017 0.000 2.191 131 L HA -0.082 4.258 4.340 0.000 0.000 0.212 131 L C 2.185 179.052 176.870 -0.005 0.000 1.103 131 L CA 2.496 57.322 54.840 -0.023 0.000 0.769 131 L CB -0.486 41.548 42.059 -0.041 0.000 0.908 131 L HN 0.241 nan 8.230 nan 0.000 0.438 132 S N -0.388 115.324 115.700 0.020 0.000 2.395 132 S HA 0.088 4.558 4.470 0.000 0.000 0.225 132 S C 2.051 176.664 174.600 0.022 0.000 1.027 132 S CA 0.779 58.997 58.200 0.030 0.000 0.965 132 S CB -0.311 62.928 63.200 0.066 0.000 0.812 132 S HN 0.667 nan 8.310 nan 0.000 0.482 133 A N 1.707 124.542 122.820 0.025 0.000 1.929 133 A HA 0.283 4.603 4.320 0.000 0.000 0.216 133 A C 2.299 179.880 177.584 -0.006 0.000 1.176 133 A CA 1.417 53.460 52.037 0.010 0.000 0.628 133 A CB -1.023 17.983 19.000 0.011 0.000 0.816 133 A HN 0.465 nan 8.150 nan 0.000 0.444 134 A N 0.373 123.186 122.820 -0.013 0.000 1.841 134 A HA -0.210 4.110 4.320 0.000 0.000 0.216 134 A C 2.223 179.798 177.584 -0.016 0.000 1.199 134 A CA 1.698 53.721 52.037 -0.023 0.000 0.621 134 A CB -0.625 18.356 19.000 -0.031 0.000 0.835 134 A HN 0.530 nan 8.150 nan 0.000 0.445 135 R N -0.510 119.983 120.500 -0.011 0.000 2.117 135 R HA -0.153 4.187 4.340 0.000 0.000 0.243 135 R C 2.455 178.752 176.300 -0.005 0.000 1.143 135 R CA 1.239 57.334 56.100 -0.008 0.000 0.968 135 R CB -0.598 29.698 30.300 -0.006 0.000 0.863 135 R HN 0.551 nan 8.270 nan 0.000 0.444 136 A N 1.245 124.063 122.820 -0.003 0.000 1.865 136 A HA -0.187 4.133 4.320 0.000 0.000 0.217 136 A C 2.027 179.608 177.584 -0.004 0.000 1.191 136 A CA 1.344 53.380 52.037 -0.002 0.000 0.623 136 A CB -0.438 18.562 19.000 0.001 0.000 0.826 136 A HN 0.083 nan 8.150 nan 0.000 0.444 137 L N -0.588 120.631 121.223 -0.007 0.000 1.988 137 L HA -0.099 4.241 4.340 0.000 0.000 0.207 137 L C 2.667 179.532 176.870 -0.007 0.000 1.071 137 L CA 1.471 56.306 54.840 -0.008 0.000 0.744 137 L CB -1.216 40.834 42.059 -0.014 0.000 0.893 137 L HN 0.191 nan 8.230 nan 0.000 0.433 138 V N -0.107 119.801 119.914 -0.009 0.000 2.317 138 V HA -0.338 3.782 4.120 0.000 0.000 0.251 138 V C 2.293 178.384 176.094 -0.004 0.000 1.065 138 V CA 2.014 64.309 62.300 -0.007 0.000 1.049 138 V CB -0.590 31.228 31.823 -0.009 0.000 0.651 138 V HN 0.528 nan 8.190 nan 0.000 0.450 139 E N -0.577 119.621 120.200 -0.004 0.000 2.435 139 E HA -0.013 4.337 4.350 0.000 0.000 0.195 139 E C 1.111 177.710 176.600 -0.002 0.000 1.029 139 E CA 0.426 56.824 56.400 -0.003 0.000 0.865 139 E CB 0.029 29.727 29.700 -0.003 0.000 0.833 139 E HN 0.605 nan 8.360 nan 0.000 0.510 140 N N -0.192 118.507 118.700 -0.002 0.000 2.143 140 N HA 0.042 4.782 4.740 0.000 0.000 0.229 140 N C -0.387 175.122 175.510 -0.001 0.000 1.294 140 N CA 0.195 53.245 53.050 -0.001 0.000 0.883 140 N CB 1.777 40.264 38.487 -0.001 0.000 1.148 140 N HN -0.063 nan 8.380 nan 0.000 0.511 141 T N -0.617 113.936 114.554 -0.001 0.000 2.838 141 T HA 0.287 4.637 4.350 0.000 0.000 0.292 141 T C -0.256 174.445 174.700 0.001 0.000 1.113 141 T CA -0.200 61.900 62.100 -0.000 0.000 1.008 141 T CB 1.784 70.651 68.868 -0.001 0.000 1.259 141 T HN -0.223 nan 8.240 nan 0.000 0.520 142 E N 0.839 121.041 120.200 0.003 0.000 2.476 142 E HA 0.264 4.614 4.350 0.000 0.000 0.199 142 E C 0.495 177.099 176.600 0.007 0.000 1.021 142 E CA -0.063 56.339 56.400 0.004 0.000 0.907 142 E CB -0.082 29.620 29.700 0.005 0.000 0.974 142 E HN 0.572 nan 8.360 nan 0.000 0.489 143 L N 2.578 123.805 121.223 0.006 0.000 2.640 143 L HA -0.112 4.228 4.340 0.000 0.000 0.300 143 L C 1.085 177.964 176.870 0.014 0.000 1.259 143 L CA 0.217 55.063 54.840 0.010 0.000 0.879 143 L CB -0.298 41.764 42.059 0.005 0.000 1.125 143 L HN 0.030 nan 8.230 nan 0.000 0.507 144 S N 1.894 117.609 115.700 0.026 0.000 2.589 144 S HA 0.279 4.749 4.470 0.000 0.000 0.265 144 S C 1.119 175.741 174.600 0.036 0.000 1.342 144 S CA -0.303 57.919 58.200 0.036 0.000 1.005 144 S CB 1.444 64.676 63.200 0.054 0.000 0.909 144 S HN 0.699 nan 8.310 nan 0.000 0.555 145 A N 0.356 123.198 122.820 0.037 0.000 2.070 145 A HA -0.134 4.186 4.320 0.000 0.000 0.220 145 A C 2.107 179.703 177.584 0.021 0.000 1.159 145 A CA 1.581 53.630 52.037 0.020 0.000 0.656 145 A CB -1.213 17.800 19.000 0.022 0.000 0.800 145 A HN 1.034 nan 8.150 nan 0.000 0.453 146 H N -0.156 118.899 119.070 -0.026 0.000 2.317 146 H HA -0.041 4.515 4.556 0.000 0.000 0.304 146 H C 1.888 177.188 175.328 -0.047 0.000 1.067 146 H CA 1.736 57.764 56.048 -0.035 0.000 1.352 146 H CB -0.066 29.683 29.762 -0.021 0.000 1.398 146 H HN 0.625 nan 8.280 nan 0.000 0.510 147 E N 0.529 120.778 120.200 0.081 0.000 2.070 147 E HA -0.179 4.171 4.350 0.000 0.000 0.197 147 E C 2.528 179.083 176.600 -0.075 0.000 1.004 147 E CA 1.490 57.901 56.400 0.018 0.000 0.805 147 E CB -0.002 29.727 29.700 0.049 0.000 0.744 147 E HN 0.490 nan 8.360 nan 0.000 0.451 148 I N 0.577 121.110 120.570 -0.061 0.000 2.127 148 I HA -0.278 3.892 4.170 0.000 0.000 0.241 148 I C 2.447 178.484 176.117 -0.133 0.000 1.075 148 I CA 0.935 62.190 61.300 -0.076 0.000 1.334 148 I CB -0.410 37.561 38.000 -0.049 0.000 1.040 148 I HN 0.030 nan 8.210 nan 0.000 0.405 149 V N 0.625 120.433 119.914 -0.178 0.000 2.287 149 V HA -0.287 3.833 4.120 0.000 0.000 0.248 149 V C 2.612 178.499 176.094 -0.345 0.000 1.053 149 V CA 1.859 64.016 62.300 -0.238 0.000 1.027 149 V CB -0.618 31.051 31.823 -0.256 0.000 0.646 149 V HN 0.434 nan 8.190 nan 0.000 0.447 150 E N 0.579 120.534 120.200 -0.409 0.000 2.023 150 E HA -0.273 4.077 4.350 0.000 0.000 0.196 150 E C 2.510 178.917 176.600 -0.321 0.000 1.003 150 E CA 2.383 58.513 56.400 -0.451 0.000 0.809 150 E CB -0.270 29.236 29.700 -0.324 0.000 0.755 150 E HN 0.636 nan 8.360 nan 0.000 0.449 151 K N 0.710 121.005 120.400 -0.175 0.000 2.009 151 K HA -0.124 4.196 4.320 0.000 0.000 0.210 151 K C 2.403 178.949 176.600 -0.090 0.000 1.049 151 K CA 1.975 58.207 56.287 -0.092 0.000 0.929 151 K CB -1.272 31.196 32.500 -0.053 0.000 0.714 151 K HN 0.149 nan 8.250 nan 0.000 0.440 152 S N 0.723 116.360 115.700 -0.106 0.000 2.400 152 S HA -0.047 4.423 4.470 0.000 0.000 0.232 152 S C 1.999 176.553 174.600 -0.076 0.000 1.025 152 S CA 1.284 59.440 58.200 -0.074 0.000 0.993 152 S CB -0.297 62.859 63.200 -0.075 0.000 0.808 152 S HN 0.426 nan 8.310 nan 0.000 0.478 153 L N 0.689 121.800 121.223 -0.188 0.000 2.056 153 L HA -0.090 4.250 4.340 0.000 0.000 0.207 153 L C 2.759 179.674 176.870 0.075 0.000 1.078 153 L CA 1.260 55.994 54.840 -0.176 0.000 0.749 153 L CB -0.380 41.297 42.059 -0.637 0.000 0.901 153 L HN 0.286 nan 8.230 nan 0.000 0.433 154 R N 0.278 120.834 120.500 0.094 0.000 2.066 154 R HA -0.188 4.152 4.340 0.000 0.000 0.232 154 R C 2.248 178.620 176.300 0.120 0.000 1.131 154 R CA 1.436 57.685 56.100 0.247 0.000 0.955 154 R CB -0.177 30.252 30.300 0.214 0.000 0.851 154 R HN 0.115 nan 8.270 nan 0.000 0.432 155 I N 1.208 121.815 120.570 0.061 0.000 2.248 155 I HA -0.254 3.916 4.170 0.000 0.000 0.248 155 I C 2.258 178.405 176.117 0.050 0.000 1.107 155 I CA 1.736 63.058 61.300 0.037 0.000 1.373 155 I CB -0.526 37.488 38.000 0.023 0.000 1.055 155 I HN 0.306 nan 8.210 nan 0.000 0.418 156 A N -0.355 122.523 122.820 0.096 0.000 2.067 156 A HA 0.138 4.458 4.320 0.000 0.000 0.217 156 A C 2.409 180.078 177.584 0.140 0.000 1.156 156 A CA 1.137 53.269 52.037 0.158 0.000 0.683 156 A CB -1.108 18.000 19.000 0.179 0.000 0.808 156 A HN 0.425 nan 8.150 nan 0.000 0.455 157 G N -0.486 108.391 108.800 0.128 0.000 2.511 157 G HA2 -0.061 3.899 3.960 0.000 0.000 0.217 157 G HA3 -0.061 3.899 3.960 0.000 0.000 0.217 157 G C 0.707 175.626 174.900 0.032 0.000 1.133 157 G CA 0.878 46.037 45.100 0.098 0.000 0.792 157 G HN 0.414 nan 8.290 nan 0.000 0.539 158 D N -0.188 120.220 120.400 0.013 0.000 2.340 158 D HA 0.177 4.817 4.640 0.000 0.000 0.220 158 D C 1.858 178.110 176.300 -0.079 0.000 1.039 158 D CA 0.185 54.166 54.000 -0.030 0.000 0.866 158 D CB 0.540 41.326 40.800 -0.024 0.000 0.913 158 D HN 0.407 nan 8.370 nan 0.000 0.523 159 I N -1.114 119.393 120.570 -0.105 0.000 4.398 159 I HA 0.069 4.239 4.170 0.000 0.000 0.310 159 I C 0.542 176.566 176.117 -0.154 0.000 1.232 159 I CA -0.031 61.132 61.300 -0.228 0.000 1.312 159 I CB 1.004 38.697 38.000 -0.510 0.000 1.347 159 I HN -0.071 nan 8.210 nan 0.000 0.454 160 C N 2.809 122.112 119.300 0.004 0.000 2.435 160 C HA 0.291 4.751 4.460 0.000 0.000 0.375 160 C C 1.956 176.935 174.990 -0.019 0.000 1.281 160 C CA -0.544 58.536 59.018 0.104 0.000 1.963 160 C CB 0.636 28.536 27.740 0.266 0.000 2.490 160 C HN 0.351 nan 8.230 nan 0.000 0.557 161 V N 3.365 123.180 119.914 -0.166 0.000 3.573 161 V HA 0.296 4.416 4.120 0.000 0.000 0.270 161 V C 0.459 176.314 176.094 -0.399 0.000 1.221 161 V CA 1.026 63.127 62.300 -0.330 0.000 1.163 161 V CB -0.999 30.523 31.823 -0.502 0.000 0.847 161 V HN 0.783 nan 8.190 nan 0.000 0.468 162 F N 0.406 120.370 119.950 0.023 0.000 2.764 162 F HA 0.519 5.046 4.527 0.000 0.000 0.310 162 F C 0.606 176.411 175.800 0.008 0.000 1.124 162 F CA -0.435 57.571 58.000 0.010 0.000 1.252 162 F CB 0.482 39.487 39.000 0.009 0.000 1.010 162 F HN 0.057 nan 8.300 nan 0.000 0.518 163 T N 0.863 115.509 114.554 0.154 0.000 2.921 163 T HA 0.347 4.697 4.350 0.000 0.000 0.297 163 T C -0.417 174.313 174.700 0.050 0.000 1.013 163 T CA -0.889 61.275 62.100 0.107 0.000 0.990 163 T CB 2.028 70.974 68.868 0.130 0.000 1.023 163 T HN 0.241 nan 8.240 nan 0.000 0.447 164 N N -0.382 118.327 118.700 0.015 0.000 2.592 164 N HA 0.475 5.215 4.740 0.000 0.000 0.292 164 N C 0.500 175.914 175.510 -0.158 0.000 1.260 164 N CA -0.984 52.031 53.050 -0.060 0.000 0.910 164 N CB 1.216 39.654 38.487 -0.082 0.000 1.257 164 N HN 0.475 nan 8.380 nan 0.000 0.569 165 T N -3.688 110.691 114.554 -0.292 0.000 3.206 165 T HA 0.084 4.434 4.350 0.000 0.000 0.253 165 T C 0.201 174.258 174.700 -1.072 0.000 1.042 165 T CA -0.353 61.367 62.100 -0.633 0.000 0.931 165 T CB -0.704 67.973 68.868 -0.319 0.000 1.029 165 T HN 0.483 nan 8.240 nan 0.000 0.564 166 N N 1.846 120.135 118.700 -0.684 0.000 2.949 166 N HA 0.275 5.015 4.740 0.000 0.000 0.243 166 N C -1.226 174.066 175.510 -0.365 0.000 1.113 166 N CA -0.551 52.208 53.050 -0.485 0.000 0.980 166 N CB 0.013 38.366 38.487 -0.222 0.000 1.256 166 N HN 0.347 nan 8.380 nan 0.000 0.508 167 F N -0.439 119.498 119.950 -0.021 0.000 2.541 167 F HA 0.615 5.142 4.527 0.000 0.000 0.331 167 F C 0.652 176.437 175.800 -0.025 0.000 1.057 167 F CA -1.426 56.554 58.000 -0.033 0.000 0.975 167 F CB 0.237 39.211 39.000 -0.044 0.000 1.246 167 F HN -0.029 nan 8.300 nan 0.000 0.484 168 T N -0.018 114.662 114.554 0.209 0.000 2.815 168 T HA 0.775 5.125 4.350 0.000 0.000 0.289 168 T C -0.741 173.995 174.700 0.060 0.000 1.000 168 T CA -0.477 61.690 62.100 0.111 0.000 0.958 168 T CB 0.464 69.366 68.868 0.056 0.000 0.944 168 T HN 0.610 nan 8.240 nan 0.000 0.442 169 I N 2.507 123.115 120.570 0.062 0.000 2.441 169 I HA 0.532 4.702 4.170 0.000 0.000 0.295 169 I C -0.220 175.944 176.117 0.080 0.000 0.994 169 I CA -0.986 60.329 61.300 0.024 0.000 1.144 169 I CB 1.866 39.838 38.000 -0.045 0.000 1.314 169 I HN 0.536 nan 8.210 nan 0.000 0.445 170 E N 5.451 125.691 120.200 0.066 0.000 2.266 170 E HA 0.480 4.830 4.350 0.000 0.000 0.268 170 E C -1.192 175.463 176.600 0.091 0.000 0.879 170 E CA -0.619 55.832 56.400 0.085 0.000 0.762 170 E CB 2.784 32.531 29.700 0.079 0.000 1.199 170 E HN 0.686 nan 8.360 nan 0.000 0.422 171 E N 1.864 122.121 120.200 0.094 0.000 2.416 171 E HA 0.723 5.073 4.350 0.000 0.000 0.273 171 E C -0.816 175.825 176.600 0.068 0.000 0.935 171 E CA -0.900 55.551 56.400 0.086 0.000 0.784 171 E CB 1.818 31.582 29.700 0.107 0.000 1.301 171 E HN 0.178 nan 8.360 nan 0.000 0.454 172 L N 1.161 122.421 121.223 0.060 0.000 2.401 172 L HA 0.542 4.882 4.340 0.000 0.000 0.266 172 L C -2.262 174.634 176.870 0.043 0.000 0.991 172 L CA -2.249 52.624 54.840 0.055 0.000 0.818 172 L CB 2.321 44.417 42.059 0.061 0.000 1.321 172 L HN 0.536 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 31.720 31.700 0.032 0.000 0.726