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_L 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 0.000 174.730 174.700 0.049 0.000 1.109 1 T CA 0.000 62.130 62.100 0.050 0.000 1.349 1 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 2 T N 0.984 115.555 114.554 0.028 0.000 3.143 2 T HA 0.677 5.027 4.350 0.000 0.000 0.312 2 T C -1.325 173.349 174.700 -0.044 0.000 0.986 2 T CA -0.338 61.766 62.100 0.005 0.000 1.024 2 T CB 0.710 69.605 68.868 0.044 0.000 1.030 2 T HN 0.521 nan 8.240 nan 0.000 0.448 3 I N 3.086 123.613 120.570 -0.071 0.000 2.466 3 I HA 0.691 4.861 4.170 0.000 0.000 0.289 3 I C -0.652 175.406 176.117 -0.099 0.000 1.026 3 I CA -0.764 60.475 61.300 -0.102 0.000 1.078 3 I CB 1.996 39.927 38.000 -0.115 0.000 1.249 3 I HN 0.386 nan 8.210 nan 0.000 0.429 4 V N 5.157 125.001 119.914 -0.116 0.000 2.962 4 V HA 0.805 4.925 4.120 0.000 0.000 0.313 4 V C -1.097 174.934 176.094 -0.106 0.000 1.099 4 V CA -0.209 62.028 62.300 -0.106 0.000 0.971 4 V CB 2.499 34.256 31.823 -0.111 0.000 1.028 4 V HN 0.696 nan 8.190 nan 0.000 0.430 5 S N 3.564 119.214 115.700 -0.084 0.000 2.619 5 S HA 0.803 5.273 4.470 0.000 0.000 0.280 5 S C -1.566 172.999 174.600 -0.058 0.000 1.150 5 S CA -0.426 57.731 58.200 -0.073 0.000 0.978 5 S CB 1.580 64.745 63.200 -0.058 0.000 1.041 5 S HN 0.761 nan 8.310 nan 0.000 0.485 6 V N 5.039 124.919 119.914 -0.056 0.000 2.680 6 V HA 0.680 4.800 4.120 0.000 0.000 0.309 6 V C -0.116 175.964 176.094 -0.024 0.000 1.052 6 V CA -0.876 61.401 62.300 -0.039 0.000 0.908 6 V CB 1.991 33.790 31.823 -0.041 0.000 1.001 6 V HN 0.861 nan 8.190 nan 0.000 0.431 7 R N 4.126 124.618 120.500 -0.013 0.000 2.476 7 R HA 0.759 5.099 4.340 0.000 0.000 0.305 7 R C -0.843 175.457 176.300 0.001 0.000 0.965 7 R CA -0.687 55.412 56.100 -0.003 0.000 0.867 7 R CB 1.305 31.605 30.300 -0.001 0.000 1.176 7 R HN 0.881 nan 8.270 nan 0.000 0.447 8 R N 3.619 124.123 120.500 0.007 0.000 2.560 8 R HA 0.173 4.513 4.340 0.000 0.000 0.267 8 R C -1.319 174.989 176.300 0.013 0.000 1.150 8 R CA -0.410 55.694 56.100 0.008 0.000 0.997 8 R CB 0.866 31.169 30.300 0.006 0.000 1.250 8 R HN 0.837 nan 8.270 nan 0.000 0.433 9 N N 2.507 121.214 118.700 0.012 0.000 2.816 9 N HA -0.143 4.597 4.740 0.000 0.000 0.247 9 N C 0.543 176.062 175.510 0.016 0.000 1.100 9 N CA 1.755 54.813 53.050 0.013 0.000 0.687 9 N CB -0.982 37.513 38.487 0.013 0.000 1.003 9 N HN 1.143 nan 8.380 nan 0.000 0.554 10 G N -1.747 107.063 108.800 0.016 0.000 2.166 10 G HA2 -0.354 3.606 3.960 0.000 0.000 0.260 10 G HA3 -0.354 3.606 3.960 0.000 0.000 0.260 10 G C -0.255 174.659 174.900 0.023 0.000 0.986 10 G CA 0.666 45.777 45.100 0.019 0.000 0.683 10 G HN 0.437 nan 8.290 nan 0.000 0.527 11 Q N -0.596 119.218 119.800 0.023 0.000 2.309 11 Q HA 0.695 5.035 4.340 0.000 0.000 0.264 11 Q C -0.362 175.653 176.000 0.025 0.000 1.008 11 Q CA -0.624 55.196 55.803 0.029 0.000 0.853 11 Q CB 2.618 31.377 28.738 0.035 0.000 1.314 11 Q HN 0.306 nan 8.270 nan 0.000 0.448 12 V N 2.025 121.955 119.914 0.027 0.000 2.577 12 V HA 0.554 4.674 4.120 0.000 0.000 0.303 12 V C -0.472 175.630 176.094 0.013 0.000 1.042 12 V CA -0.733 61.578 62.300 0.017 0.000 0.872 12 V CB 2.168 34.004 31.823 0.022 0.000 0.998 12 V HN 0.495 nan 8.190 nan 0.000 0.423 13 V N 5.002 124.909 119.914 -0.010 0.000 2.656 13 V HA 0.633 4.753 4.120 0.000 0.000 0.307 13 V C -0.624 175.431 176.094 -0.064 0.000 1.051 13 V CA -0.664 61.613 62.300 -0.038 0.000 0.893 13 V CB 2.361 34.140 31.823 -0.073 0.000 0.999 13 V HN 0.578 nan 8.190 nan 0.000 0.426 14 V N 3.024 122.895 119.914 -0.072 0.000 2.483 14 V HA 0.907 5.027 4.120 0.000 0.000 0.297 14 V C 0.353 176.377 176.094 -0.117 0.000 1.027 14 V CA -0.042 62.207 62.300 -0.085 0.000 0.855 14 V CB 1.761 33.553 31.823 -0.053 0.000 0.995 14 V HN 1.047 nan 8.190 nan 0.000 0.424 15 G N 2.346 111.055 108.800 -0.151 0.000 2.619 15 G HA2 0.866 4.826 3.960 0.000 0.000 0.296 15 G HA3 0.866 4.826 3.960 0.000 0.000 0.296 15 G C -0.611 174.188 174.900 -0.169 0.000 1.334 15 G CA -0.312 44.683 45.100 -0.175 0.000 0.934 15 G HN 1.122 nan 8.290 nan 0.000 0.476 16 G N -0.200 108.522 108.800 -0.129 0.000 2.646 16 G HA2 0.568 4.528 3.960 0.000 0.000 0.291 16 G HA3 0.568 4.528 3.960 0.000 0.000 0.291 16 G C -0.745 174.196 174.900 0.069 0.000 1.445 16 G CA -0.245 44.806 45.100 -0.082 0.000 0.814 16 G HN 0.785 nan 8.290 nan 0.000 0.495 17 D N -1.031 119.452 120.400 0.139 0.000 2.348 17 D HA 0.460 5.100 4.640 0.000 0.000 0.272 17 D C 0.763 177.116 176.300 0.087 0.000 1.237 17 D CA 0.238 54.384 54.000 0.244 0.000 1.042 17 D CB 1.282 42.218 40.800 0.226 0.000 1.117 17 D HN 0.963 nan 8.370 nan 0.000 0.548 18 G N -0.884 107.949 108.800 0.055 0.000 4.773 18 G HA2 0.039 3.999 3.960 0.000 0.000 0.269 18 G HA3 0.039 3.999 3.960 0.000 0.000 0.269 18 G C -0.285 174.631 174.900 0.026 0.000 0.992 18 G CA -0.359 44.753 45.100 0.020 0.000 0.775 18 G HN 0.436 nan 8.290 nan 0.000 0.471 19 Q N 1.480 121.308 119.800 0.046 0.000 2.398 19 Q HA 0.435 4.775 4.340 0.000 0.000 0.251 19 Q C -0.830 175.212 176.000 0.070 0.000 0.999 19 Q CA -0.291 55.548 55.803 0.060 0.000 0.874 19 Q CB 1.564 30.352 28.738 0.085 0.000 1.215 19 Q HN 0.038 nan 8.270 nan 0.000 0.470 20 V N 3.949 123.899 119.914 0.059 0.000 2.389 20 V HA 0.189 4.309 4.120 0.000 0.000 0.264 20 V C -0.200 175.931 176.094 0.062 0.000 1.049 20 V CA -0.257 62.077 62.300 0.056 0.000 0.932 20 V CB 0.894 32.748 31.823 0.052 0.000 1.011 20 V HN 0.761 nan 8.190 nan 0.000 0.475 21 S N 6.104 121.841 115.700 0.062 0.000 2.474 21 S HA 0.647 5.117 4.470 0.000 0.000 0.321 21 S C -0.716 173.904 174.600 0.034 0.000 1.080 21 S CA -0.691 57.563 58.200 0.090 0.000 1.106 21 S CB 1.654 64.994 63.200 0.234 0.000 0.984 21 S HN 0.560 nan 8.310 nan 0.000 0.464 22 L N 4.236 125.488 121.223 0.048 0.000 2.270 22 L HA 0.709 5.049 4.340 0.000 0.000 0.286 22 L C 0.682 177.580 176.870 0.047 0.000 1.059 22 L CA 1.332 56.188 54.840 0.027 0.000 0.839 22 L CB -0.472 41.602 42.059 0.024 0.000 1.221 22 L HN 1.147 nan 8.230 nan 0.000 0.431 23 G N 4.838 113.660 108.800 0.036 0.000 2.527 23 G HA2 -0.365 3.595 3.960 0.000 0.000 0.268 23 G HA3 -0.365 3.595 3.960 0.000 0.000 0.268 23 G C 0.485 175.483 174.900 0.164 0.000 1.175 23 G CA 0.480 45.621 45.100 0.069 0.000 0.962 23 G HN 0.755 nan 8.290 nan 0.000 0.560 24 N N 1.247 120.040 118.700 0.156 0.000 2.251 24 N HA 0.382 5.122 4.740 0.000 0.000 0.217 24 N C 0.547 176.132 175.510 0.125 0.000 1.124 24 N CA 0.665 53.829 53.050 0.190 0.000 0.843 24 N CB 0.562 39.118 38.487 0.116 0.000 1.024 24 N HN 0.856 nan 8.380 nan 0.000 0.501 25 T N -3.033 111.588 114.554 0.111 0.000 2.949 25 T HA 0.564 4.914 4.350 0.000 0.000 0.287 25 T C -0.240 174.513 174.700 0.089 0.000 1.034 25 T CA -0.717 61.428 62.100 0.075 0.000 1.018 25 T CB 1.830 70.728 68.868 0.050 0.000 1.135 25 T HN -0.306 nan 8.240 nan 0.000 0.532 26 V N 2.773 122.724 119.914 0.063 0.000 2.378 26 V HA 0.342 4.462 4.120 0.000 0.000 0.288 26 V C 1.005 177.124 176.094 0.042 0.000 1.016 26 V CA -0.703 61.634 62.300 0.063 0.000 0.840 26 V CB 1.146 33.000 31.823 0.052 0.000 0.994 26 V HN 1.084 nan 8.190 nan 0.000 0.431 27 M N 4.148 123.773 119.600 0.042 0.000 2.299 27 M HA 0.258 4.738 4.480 0.000 0.000 0.264 27 M C 0.797 177.112 176.300 0.024 0.000 1.095 27 M CA 1.565 56.882 55.300 0.028 0.000 1.165 27 M CB 0.378 32.993 32.600 0.025 0.000 1.349 27 M HN 0.484 nan 8.290 nan 0.000 0.446 28 K N -0.985 119.433 120.400 0.029 0.000 2.464 28 K HA 0.444 4.764 4.320 0.000 0.000 0.253 28 K C -0.094 176.521 176.600 0.025 0.000 0.933 28 K CA -0.179 56.123 56.287 0.024 0.000 0.801 28 K CB 1.850 34.366 32.500 0.027 0.000 1.271 28 K HN 0.137 nan 8.250 nan 0.000 0.430 29 G N 1.400 110.209 108.800 0.014 0.000 2.848 29 G HA2 -0.037 3.923 3.960 0.000 0.000 0.213 29 G HA3 -0.037 3.923 3.960 0.000 0.000 0.213 29 G C 0.147 175.045 174.900 -0.002 0.000 1.101 29 G CA -0.166 44.938 45.100 0.006 0.000 0.778 29 G HN 0.700 nan 8.290 nan 0.000 0.536 30 N N 0.797 119.499 118.700 0.003 0.000 2.376 30 N HA 0.494 5.234 4.740 0.000 0.000 0.249 30 N C 0.437 175.956 175.510 0.015 0.000 1.140 30 N CA -0.137 52.915 53.050 0.002 0.000 0.870 30 N CB 0.587 39.075 38.487 0.002 0.000 1.124 30 N HN 0.187 nan 8.380 nan 0.000 0.505 31 A N 1.022 123.854 122.820 0.021 0.000 2.407 31 A HA 0.326 4.646 4.320 0.000 0.000 0.248 31 A C 0.318 177.905 177.584 0.005 0.000 1.082 31 A CA -0.552 51.504 52.037 0.032 0.000 0.785 31 A CB 0.343 19.371 19.000 0.046 0.000 1.020 31 A HN 0.409 nan 8.150 nan 0.000 0.489 32 R N 2.090 122.594 120.500 0.006 0.000 2.287 32 R HA 0.180 4.520 4.340 0.000 0.000 0.327 32 R C -0.272 175.913 176.300 -0.190 0.000 1.109 32 R CA -0.207 55.863 56.100 -0.050 0.000 1.013 32 R CB 0.709 31.005 30.300 -0.007 0.000 1.126 32 R HN 0.704 nan 8.270 nan 0.000 0.503 33 K N 0.852 121.069 120.400 -0.305 0.000 2.458 33 K HA 0.131 4.451 4.320 0.000 0.000 0.194 33 K C 0.082 176.177 176.600 -0.842 0.000 1.024 33 K CA 0.236 56.100 56.287 -0.705 0.000 1.108 33 K CB 0.628 32.834 32.500 -0.490 0.000 0.846 33 K HN 0.141 nan 8.250 nan 0.000 0.518 34 V N 1.682 121.322 119.914 -0.457 0.000 2.623 34 V HA 0.371 4.491 4.120 0.000 0.000 0.304 34 V C -0.553 175.451 176.094 -0.150 0.000 1.054 34 V CA -0.934 61.189 62.300 -0.295 0.000 0.882 34 V CB 1.892 33.614 31.823 -0.169 0.000 1.002 34 V HN 0.184 nan 8.190 nan 0.000 0.424 35 R N 3.074 123.543 120.500 -0.052 0.000 2.855 35 R HA 0.695 5.035 4.340 0.000 0.000 0.266 35 R C -1.063 175.345 176.300 0.181 0.000 1.034 35 R CA -1.160 54.981 56.100 0.069 0.000 0.944 35 R CB 2.746 33.093 30.300 0.079 0.000 1.219 35 R HN 0.567 nan 8.270 nan 0.000 0.474 36 R N 0.922 121.536 120.500 0.189 0.000 2.428 36 R HA 0.522 4.862 4.340 0.000 0.000 0.294 36 R C -0.388 176.053 176.300 0.236 0.000 1.000 36 R CA -0.503 55.711 56.100 0.189 0.000 0.960 36 R CB 0.915 31.291 30.300 0.126 0.000 1.076 36 R HN 0.302 nan 8.270 nan 0.000 0.475 37 L N 1.456 122.814 121.223 0.225 0.000 2.279 37 L HA 0.375 4.715 4.340 0.000 0.000 0.262 37 L C -0.256 176.739 176.870 0.207 0.000 1.019 37 L CA -1.217 53.739 54.840 0.194 0.000 0.823 37 L CB 1.007 43.180 42.059 0.190 0.000 1.358 37 L HN 0.653 nan 8.230 nan 0.000 0.432 38 Y N 3.648 123.953 120.300 0.007 0.000 2.976 38 Y HA -0.341 4.209 4.550 0.000 0.000 0.184 38 Y C 0.269 176.176 175.900 0.011 0.000 1.493 38 Y CA 0.434 58.528 58.100 -0.010 0.000 0.851 38 Y CB -0.992 37.451 38.460 -0.028 0.000 1.355 38 Y HN 0.790 nan 8.280 nan 0.000 0.382 39 N N 1.653 120.255 118.700 -0.164 0.000 2.696 39 N HA -0.195 4.545 4.740 0.000 0.000 0.256 39 N C 0.920 176.401 175.510 -0.048 0.000 1.031 39 N CA 1.695 54.648 53.050 -0.161 0.000 0.730 39 N CB -1.342 36.953 38.487 -0.321 0.000 0.894 39 N HN 1.455 nan 8.380 nan 0.000 0.544 40 G N -1.178 107.638 108.800 0.026 0.000 2.352 40 G HA2 -0.365 3.595 3.960 0.000 0.000 0.295 40 G HA3 -0.365 3.595 3.960 0.000 0.000 0.295 40 G C 0.941 175.887 174.900 0.078 0.000 0.991 40 G CA 1.830 46.967 45.100 0.062 0.000 0.796 40 G HN 1.039 nan 8.290 nan 0.000 0.511 41 K N -1.308 119.154 120.400 0.104 0.000 2.387 41 K HA 0.711 5.031 4.320 0.000 0.000 0.198 41 K C 0.647 177.341 176.600 0.157 0.000 1.022 41 K CA 0.872 57.235 56.287 0.127 0.000 1.128 41 K CB 0.722 33.310 32.500 0.147 0.000 0.853 41 K HN 1.769 nan 8.250 nan 0.000 0.523 42 V N 0.188 120.204 119.914 0.170 0.000 2.817 42 V HA 0.581 4.701 4.120 0.000 0.000 0.303 42 V C -1.648 174.550 176.094 0.175 0.000 1.151 42 V CA -1.080 61.326 62.300 0.176 0.000 0.929 42 V CB 1.684 33.639 31.823 0.220 0.000 1.030 42 V HN 0.273 nan 8.190 nan 0.000 0.427 43 L N 5.914 127.220 121.223 0.138 0.000 2.334 43 L HA 0.941 5.281 4.340 0.000 0.000 0.277 43 L C 0.313 177.262 176.870 0.131 0.000 1.075 43 L CA -0.288 54.625 54.840 0.121 0.000 0.804 43 L CB 1.616 43.714 42.059 0.065 0.000 1.174 43 L HN 0.893 nan 8.230 nan 0.000 0.438 44 A N 1.725 124.643 122.820 0.163 0.000 2.381 44 A HA 0.812 5.132 4.320 0.000 0.000 0.299 44 A C -0.378 177.258 177.584 0.087 0.000 1.049 44 A CA -0.344 51.805 52.037 0.187 0.000 0.715 44 A CB 1.716 20.995 19.000 0.465 0.000 1.222 44 A HN 0.769 nan 8.150 nan 0.000 0.428 45 G N 0.957 109.766 108.800 0.015 0.000 2.617 45 G HA2 0.743 4.703 3.960 0.000 0.000 0.306 45 G HA3 0.743 4.703 3.960 0.000 0.000 0.306 45 G C -0.946 173.913 174.900 -0.068 0.000 1.360 45 G CA -0.582 44.416 45.100 -0.170 0.000 0.983 45 G HN 1.146 nan 8.290 nan 0.000 0.496 46 F N 0.563 120.415 119.950 -0.164 0.000 2.556 46 F HA 0.888 5.415 4.527 0.000 0.000 0.314 46 F C 0.093 175.835 175.800 -0.097 0.000 1.106 46 F CA -1.634 56.284 58.000 -0.137 0.000 0.911 46 F CB 1.626 40.517 39.000 -0.183 0.000 1.190 46 F HN 0.685 nan 8.300 nan 0.000 0.448 47 A N 1.696 124.581 122.820 0.109 0.000 2.312 47 A HA 1.034 5.354 4.320 0.000 0.000 0.310 47 A C 0.334 177.964 177.584 0.076 0.000 1.139 47 A CA -0.581 51.487 52.037 0.051 0.000 0.886 47 A CB 0.661 19.658 19.000 -0.006 0.000 1.350 47 A HN 2.382 nan 8.150 nan 0.000 0.479 48 G N -1.788 107.032 108.800 0.033 0.000 2.610 48 G HA2 0.428 4.388 3.960 0.000 0.000 0.304 48 G HA3 0.428 4.388 3.960 0.000 0.000 0.304 48 G C 0.421 175.344 174.900 0.039 0.000 1.309 48 G CA -0.040 45.072 45.100 0.020 0.000 0.906 48 G HN 2.063 nan 8.290 nan 0.000 0.521 49 G N -0.455 108.361 108.800 0.027 0.000 2.380 49 G HA2 0.521 4.481 3.960 0.000 0.000 0.242 49 G HA3 0.521 4.481 3.960 0.000 0.000 0.242 49 G C 1.553 176.509 174.900 0.093 0.000 1.298 49 G CA 1.289 46.411 45.100 0.037 0.000 0.878 49 G HN 2.113 nan 8.290 nan 0.000 0.542 50 T N 1.345 115.964 114.554 0.108 0.000 2.536 50 T HA -0.304 4.046 4.350 0.000 0.000 0.263 50 T C 2.606 177.435 174.700 0.215 0.000 1.115 50 T CA 2.529 64.742 62.100 0.189 0.000 1.180 50 T CB -0.828 68.109 68.868 0.115 0.000 0.864 50 T HN 0.992 nan 8.240 nan 0.000 0.419 51 A N 2.535 125.415 122.820 0.099 0.000 1.859 51 A HA -0.233 4.087 4.320 0.000 0.000 0.218 51 A C 2.186 179.851 177.584 0.135 0.000 1.209 51 A CA 2.494 54.583 52.037 0.086 0.000 0.639 51 A CB -1.453 17.568 19.000 0.035 0.000 0.835 51 A HN 0.615 nan 8.150 nan 0.000 0.450 52 D N -0.280 120.179 120.400 0.098 0.000 2.116 52 D HA -0.110 4.530 4.640 0.000 0.000 0.193 52 D C 2.241 178.591 176.300 0.084 0.000 0.998 52 D CA 1.837 55.892 54.000 0.092 0.000 0.836 52 D CB -0.503 40.336 40.800 0.066 0.000 0.951 52 D HN 0.466 nan 8.370 nan 0.000 0.449 53 A N -0.007 122.860 122.820 0.078 0.000 1.892 53 A HA -0.230 4.090 4.320 0.000 0.000 0.218 53 A C 2.142 179.576 177.584 -0.250 0.000 1.188 53 A CA 1.410 53.433 52.037 -0.024 0.000 0.631 53 A CB -1.134 17.939 19.000 0.122 0.000 0.822 53 A HN 0.201 nan 8.150 nan 0.000 0.447 54 F N 0.541 120.330 119.950 -0.267 0.000 2.102 54 F HA -0.156 4.371 4.527 0.000 0.000 0.298 54 F C 3.065 178.847 175.800 -0.029 0.000 1.105 54 F CA 2.025 59.880 58.000 -0.241 0.000 1.239 54 F CB -0.805 38.126 39.000 -0.115 0.000 0.991 54 F HN 0.401 nan 8.300 nan 0.000 0.474 55 T N -0.770 113.892 114.554 0.179 0.000 2.788 55 T HA -0.190 4.160 4.350 0.000 0.000 0.268 55 T C 2.181 176.958 174.700 0.128 0.000 1.044 55 T CA 1.149 63.334 62.100 0.142 0.000 1.139 55 T CB -0.704 68.237 68.868 0.122 0.000 0.867 55 T HN 0.276 nan 8.240 nan 0.000 0.454 56 L N -0.592 120.708 121.223 0.129 0.000 2.127 56 L HA 0.038 4.378 4.340 0.000 0.000 0.211 56 L C 2.238 179.200 176.870 0.154 0.000 1.089 56 L CA 1.992 56.933 54.840 0.169 0.000 0.757 56 L CB -0.697 41.434 42.059 0.119 0.000 0.899 56 L HN 0.449 nan 8.230 nan 0.000 0.434 57 F N 0.990 120.869 119.950 -0.118 0.000 2.118 57 F HA -0.186 4.341 4.527 0.000 0.000 0.293 57 F C 2.343 178.141 175.800 -0.003 0.000 1.102 57 F CA 1.491 59.405 58.000 -0.142 0.000 1.247 57 F CB -0.077 38.596 39.000 -0.544 0.000 1.017 57 F HN 0.013 nan 8.300 nan 0.000 0.475 58 E N 0.332 120.486 120.200 -0.077 0.000 2.209 58 E HA -0.212 4.138 4.350 0.000 0.000 0.196 58 E C 1.958 178.499 176.600 -0.099 0.000 0.993 58 E CA 1.180 57.500 56.400 -0.132 0.000 0.819 58 E CB -0.175 29.552 29.700 0.045 0.000 0.745 58 E HN 0.334 nan 8.360 nan 0.000 0.477 59 L N -0.554 120.660 121.223 -0.015 0.000 2.023 59 L HA -0.086 4.254 4.340 0.000 0.000 0.205 59 L C 1.959 178.819 176.870 -0.017 0.000 1.073 59 L CA 1.394 56.228 54.840 -0.010 0.000 0.745 59 L CB -0.585 41.495 42.059 0.034 0.000 0.900 59 L HN 0.154 nan 8.230 nan 0.000 0.435 60 F N 0.613 120.498 119.950 -0.108 0.000 2.202 60 F HA -0.254 4.273 4.527 0.000 0.000 0.301 60 F C 2.483 178.179 175.800 -0.172 0.000 1.082 60 F CA 1.859 59.791 58.000 -0.113 0.000 1.313 60 F CB -0.123 38.834 39.000 -0.072 0.000 1.024 60 F HN 0.311 nan 8.300 nan 0.000 0.495 61 E N 0.307 120.367 120.200 -0.234 0.000 2.047 61 E HA -0.233 4.117 4.350 0.000 0.000 0.191 61 E C 2.581 179.032 176.600 -0.249 0.000 0.987 61 E CA 1.809 58.029 56.400 -0.300 0.000 0.799 61 E CB -0.220 29.280 29.700 -0.334 0.000 0.752 61 E HN 0.354 nan 8.360 nan 0.000 0.449 62 R N 1.046 121.435 120.500 -0.186 0.000 2.105 62 R HA -0.155 4.185 4.340 0.000 0.000 0.239 62 R C 2.109 178.313 176.300 -0.160 0.000 1.135 62 R CA 1.983 58.004 56.100 -0.131 0.000 0.967 62 R CB -1.105 29.138 30.300 -0.095 0.000 0.861 62 R HN 0.049 nan 8.270 nan 0.000 0.442 63 K N 0.346 120.598 120.400 -0.246 0.000 2.026 63 K HA 0.137 4.457 4.320 0.000 0.000 0.208 63 K C 2.126 178.505 176.600 -0.367 0.000 1.048 63 K CA 1.216 57.320 56.287 -0.306 0.000 0.929 63 K CB -0.382 31.871 32.500 -0.412 0.000 0.713 63 K HN 0.368 nan 8.250 nan 0.000 0.439 64 L N 0.878 121.770 121.223 -0.552 0.000 2.127 64 L HA -0.220 4.120 4.340 0.000 0.000 0.211 64 L C 2.058 178.683 176.870 -0.408 0.000 1.089 64 L CA 1.302 55.797 54.840 -0.575 0.000 0.757 64 L CB -0.370 41.319 42.059 -0.616 0.000 0.899 64 L HN 0.320 nan 8.230 nan 0.000 0.434 65 E N -0.365 119.719 120.200 -0.193 0.000 2.106 65 E HA -0.187 4.163 4.350 0.000 0.000 0.192 65 E C 2.110 178.689 176.600 -0.035 0.000 0.984 65 E CA 1.216 57.597 56.400 -0.031 0.000 0.806 65 E CB -0.125 29.575 29.700 -0.001 0.000 0.750 65 E HN 0.524 nan 8.360 nan 0.000 0.458 66 M N -0.168 119.426 119.600 -0.010 0.000 2.562 66 M HA -0.067 4.413 4.480 0.000 0.000 0.257 66 M C 0.267 176.526 176.300 -0.067 0.000 1.099 66 M CA 0.843 56.154 55.300 0.018 0.000 1.099 66 M CB 0.100 32.754 32.600 0.089 0.000 1.427 66 M HN 0.004 nan 8.290 nan 0.000 0.489 67 H N -0.433 118.495 119.070 -0.238 0.000 2.562 67 H HA 0.259 4.815 4.556 0.000 0.000 0.249 67 H C -0.309 174.723 175.328 -0.494 0.000 1.195 67 H CA -0.365 55.525 56.048 -0.263 0.000 0.938 67 H CB -0.172 29.474 29.762 -0.192 0.000 1.891 67 H HN 0.208 nan 8.280 nan 0.000 0.595 68 Q N -0.153 119.432 119.800 -0.357 0.000 2.461 68 Q HA -0.258 4.082 4.340 0.000 0.000 0.264 68 Q C 1.108 176.674 176.000 -0.724 0.000 1.085 68 Q CA 0.823 56.370 55.803 -0.427 0.000 1.006 68 Q CB -1.800 26.657 28.738 -0.467 0.000 1.437 68 Q HN 0.840 nan 8.270 nan 0.000 0.514 69 G N 0.067 108.251 108.800 -1.027 0.000 2.160 69 G HA2 -0.303 3.657 3.960 0.000 0.000 0.251 69 G HA3 -0.303 3.657 3.960 0.000 0.000 0.251 69 G C -0.224 174.426 174.900 -0.417 0.000 1.008 69 G CA 0.316 44.752 45.100 -1.108 0.000 0.724 69 G HN 0.565 nan 8.290 nan 0.000 0.514 70 H N 0.491 119.433 119.070 -0.214 0.000 3.086 70 H HA 0.184 4.740 4.556 0.000 0.000 0.265 70 H C 1.597 176.871 175.328 -0.090 0.000 1.092 70 H CA -0.250 55.742 56.048 -0.093 0.000 1.487 70 H CB 0.948 30.689 29.762 -0.035 0.000 1.514 70 H HN 0.157 nan 8.280 nan 0.000 0.497 71 L N 4.119 125.398 121.223 0.094 0.000 1.971 71 L HA -0.216 4.124 4.340 0.000 0.000 0.215 71 L C 2.010 178.973 176.870 0.155 0.000 1.072 71 L CA 1.612 56.542 54.840 0.151 0.000 0.758 71 L CB -0.455 41.703 42.059 0.166 0.000 0.889 71 L HN 0.495 nan 8.230 nan 0.000 0.433 72 L N 0.428 121.713 121.223 0.103 0.000 2.012 72 L HA -0.273 4.067 4.340 0.000 0.000 0.210 72 L C 2.658 179.563 176.870 0.058 0.000 1.073 72 L CA 2.187 57.072 54.840 0.075 0.000 0.748 72 L CB -0.847 41.235 42.059 0.037 0.000 0.891 72 L HN 0.429 nan 8.230 nan 0.000 0.431 73 K N -0.879 119.549 120.400 0.047 0.000 2.057 73 K HA -0.141 4.179 4.320 0.000 0.000 0.207 73 K C 2.081 178.626 176.600 -0.092 0.000 1.049 73 K CA 1.618 57.917 56.287 0.020 0.000 0.931 73 K CB 0.100 32.661 32.500 0.101 0.000 0.714 73 K HN 0.199 nan 8.250 nan 0.000 0.440 74 S N 0.644 116.250 115.700 -0.156 0.000 2.359 74 S HA -0.176 4.294 4.470 0.000 0.000 0.224 74 S C 2.000 176.548 174.600 -0.087 0.000 1.035 74 S CA 1.229 59.222 58.200 -0.345 0.000 1.018 74 S CB -0.376 62.507 63.200 -0.528 0.000 0.876 74 S HN 0.544 nan 8.310 nan 0.000 0.448 75 A N 1.343 124.273 122.820 0.183 0.000 1.851 75 A HA -0.111 4.209 4.320 0.000 0.000 0.216 75 A C 2.367 180.031 177.584 0.133 0.000 1.195 75 A CA 1.960 54.166 52.037 0.282 0.000 0.622 75 A CB -1.201 17.929 19.000 0.217 0.000 0.831 75 A HN 0.338 nan 8.150 nan 0.000 0.444 76 V N 0.255 120.211 119.914 0.070 0.000 2.282 76 V HA -0.269 3.851 4.120 0.000 0.000 0.249 76 V C 2.617 178.727 176.094 0.028 0.000 1.057 76 V CA 2.273 64.602 62.300 0.048 0.000 1.032 76 V CB -0.867 30.975 31.823 0.031 0.000 0.645 76 V HN 0.519 nan 8.190 nan 0.000 0.447 77 E N -0.200 119.977 120.200 -0.038 0.000 2.085 77 E HA -0.228 4.122 4.350 0.000 0.000 0.194 77 E C 2.090 178.663 176.600 -0.044 0.000 0.994 77 E CA 1.340 57.697 56.400 -0.072 0.000 0.801 77 E CB -0.429 29.128 29.700 -0.239 0.000 0.743 77 E HN 0.479 nan 8.360 nan 0.000 0.453 78 L N 0.530 121.744 121.223 -0.015 0.000 2.109 78 L HA 0.016 4.356 4.340 0.000 0.000 0.207 78 L C 2.114 179.076 176.870 0.152 0.000 1.086 78 L CA 1.952 56.813 54.840 0.037 0.000 0.760 78 L CB -0.921 41.227 42.059 0.150 0.000 0.910 78 L HN 0.010 nan 8.230 nan 0.000 0.437 79 A N -0.253 122.691 122.820 0.207 0.000 1.877 79 A HA -0.247 4.073 4.320 0.000 0.000 0.216 79 A C 2.262 179.986 177.584 0.234 0.000 1.186 79 A CA 1.907 54.118 52.037 0.290 0.000 0.620 79 A CB -0.603 18.499 19.000 0.170 0.000 0.822 79 A HN 0.488 nan 8.150 nan 0.000 0.443 80 K N -0.228 120.240 120.400 0.113 0.000 2.520 80 K HA -0.130 4.190 4.320 0.000 0.000 0.197 80 K C 0.162 176.780 176.600 0.030 0.000 1.043 80 K CA 1.126 57.454 56.287 0.070 0.000 0.944 80 K CB -0.123 32.399 32.500 0.036 0.000 0.770 80 K HN 0.362 nan 8.250 nan 0.000 0.480 81 D N -1.394 118.990 120.400 -0.027 0.000 2.325 81 D HA -0.017 4.623 4.640 0.000 0.000 0.225 81 D C 0.668 176.812 176.300 -0.261 0.000 1.096 81 D CA 0.327 54.218 54.000 -0.182 0.000 0.844 81 D CB 0.203 40.809 40.800 -0.324 0.000 0.925 81 D HN 0.269 nan 8.370 nan 0.000 0.513 82 W N -0.169 121.133 121.300 0.004 0.000 3.792 82 W HA 0.145 4.805 4.660 0.000 0.000 0.217 82 W C 0.609 177.130 176.519 0.002 0.000 1.098 82 W CA -0.244 57.103 57.345 0.003 0.000 1.657 82 W CB 0.068 29.530 29.460 0.004 0.000 0.773 82 W HN -0.160 nan 8.180 nan 0.000 0.836 83 R N 1.586 122.226 120.500 0.233 0.000 4.739 83 R HA 0.084 4.424 4.340 0.000 0.000 0.203 83 R C 0.265 176.614 176.300 0.080 0.000 2.125 83 R CA 0.632 56.811 56.100 0.133 0.000 1.743 83 R CB -0.688 29.675 30.300 0.105 0.000 1.271 83 R HN -0.047 nan 8.270 nan 0.000 0.746 84 T N -5.536 109.061 114.554 0.071 0.000 2.654 84 T HA 0.251 4.601 4.350 0.000 0.000 0.289 84 T C 0.370 175.091 174.700 0.035 0.000 1.062 84 T CA -0.965 61.158 62.100 0.039 0.000 1.041 84 T CB 1.059 69.938 68.868 0.017 0.000 1.417 84 T HN -0.074 nan 8.240 nan 0.000 0.510 85 D N 0.635 121.047 120.400 0.020 0.000 2.095 85 D HA -0.032 4.608 4.640 0.000 0.000 0.192 85 D C 0.711 177.022 176.300 0.017 0.000 0.990 85 D CA 1.052 55.063 54.000 0.017 0.000 0.836 85 D CB -0.086 40.720 40.800 0.009 0.000 0.979 85 D HN 0.235 nan 8.370 nan 0.000 0.447 86 R N 1.585 122.088 120.500 0.006 0.000 2.441 86 R HA 0.471 4.811 4.340 0.000 0.000 0.300 86 R C -0.141 176.156 176.300 -0.004 0.000 1.284 86 R CA -0.328 55.771 56.100 -0.001 0.000 1.069 86 R CB -0.449 29.842 30.300 -0.016 0.000 1.087 86 R HN 0.151 nan 8.270 nan 0.000 0.519 87 A N 2.667 125.502 122.820 0.025 0.000 2.567 87 A HA -0.075 4.245 4.320 0.000 0.000 0.236 87 A C 1.326 178.905 177.584 -0.009 0.000 1.088 87 A CA 0.083 52.154 52.037 0.057 0.000 0.776 87 A CB 0.335 19.396 19.000 0.101 0.000 1.033 87 A HN 0.833 nan 8.150 nan 0.000 0.513 88 L N -0.248 120.949 121.223 -0.044 0.000 2.425 88 L HA 0.315 4.655 4.340 0.000 0.000 0.215 88 L C 0.938 177.810 176.870 0.004 0.000 1.065 88 L CA 0.789 55.495 54.840 -0.223 0.000 0.842 88 L CB -0.005 41.528 42.059 -0.877 0.000 1.033 88 L HN 0.951 nan 8.230 nan 0.000 0.474 89 R N 0.568 121.215 120.500 0.246 0.000 8.095 89 R HA -0.079 4.261 4.340 0.000 0.000 0.278 89 R C -0.798 175.771 176.300 0.449 0.000 0.810 89 R CA 0.520 56.778 56.100 0.264 0.000 1.983 89 R CB -0.882 29.510 30.300 0.153 0.000 1.357 89 R HN -0.025 nan 8.270 nan 0.000 0.979 90 K N 5.175 125.727 120.400 0.254 0.000 2.472 90 K HA 0.317 4.637 4.320 0.000 0.000 0.280 90 K C 0.047 176.696 176.600 0.082 0.000 1.028 90 K CA 0.556 56.899 56.287 0.093 0.000 1.045 90 K CB 0.237 32.738 32.500 0.002 0.000 0.902 90 K HN 0.376 nan 8.250 nan 0.000 0.478 91 L N 2.290 123.523 121.223 0.017 0.000 2.296 91 L HA 0.288 4.628 4.340 0.000 0.000 0.286 91 L C 0.817 177.664 176.870 -0.040 0.000 1.023 91 L CA -0.625 54.239 54.840 0.040 0.000 0.812 91 L CB 2.095 44.225 42.059 0.118 0.000 1.223 91 L HN 0.843 nan 8.230 nan 0.000 0.421 92 E N 3.721 123.914 120.200 -0.012 0.000 1.972 92 E HA 0.433 4.783 4.350 0.000 0.000 0.292 92 E C -0.887 175.702 176.600 -0.018 0.000 1.193 92 E CA -0.182 56.200 56.400 -0.030 0.000 1.228 92 E CB 0.337 30.026 29.700 -0.019 0.000 1.167 92 E HN 0.661 nan 8.360 nan 0.000 0.479 93 A N 3.421 126.221 122.820 -0.034 0.000 2.605 93 A HA 0.573 4.893 4.320 0.000 0.000 0.294 93 A C -1.015 176.549 177.584 -0.033 0.000 1.062 93 A CA -0.740 51.292 52.037 -0.008 0.000 0.682 93 A CB 1.385 20.403 19.000 0.029 0.000 1.278 93 A HN 0.397 nan 8.150 nan 0.000 0.410 94 M N 1.550 121.144 119.600 -0.011 0.000 2.662 94 M HA 0.643 5.123 4.480 0.000 0.000 0.310 94 M C -1.158 175.147 176.300 0.009 0.000 1.204 94 M CA -0.490 54.791 55.300 -0.031 0.000 0.891 94 M CB 2.044 34.615 32.600 -0.048 0.000 1.732 94 M HN 0.612 nan 8.290 nan 0.000 0.467 95 L N 1.882 123.090 121.223 -0.024 0.000 2.333 95 L HA 0.674 5.014 4.340 0.000 0.000 0.263 95 L C -1.132 175.698 176.870 -0.068 0.000 1.014 95 L CA -0.875 53.959 54.840 -0.009 0.000 0.820 95 L CB 2.711 44.735 42.059 -0.059 0.000 1.352 95 L HN 0.632 nan 8.230 nan 0.000 0.421 96 I N 2.675 123.211 120.570 -0.058 0.000 2.418 96 I HA 0.399 4.569 4.170 0.000 0.000 0.287 96 I C -0.571 175.495 176.117 -0.086 0.000 1.008 96 I CA -0.809 60.444 61.300 -0.078 0.000 1.104 96 I CB 2.047 40.008 38.000 -0.065 0.000 1.264 96 I HN 0.253 nan 8.210 nan 0.000 0.438 97 V N 3.199 123.035 119.914 -0.130 0.000 2.715 97 V HA 1.029 5.149 4.120 0.000 0.000 0.310 97 V C -0.374 175.702 176.094 -0.030 0.000 1.054 97 V CA -0.466 61.763 62.300 -0.119 0.000 0.928 97 V CB 1.660 33.256 31.823 -0.379 0.000 1.007 97 V HN 0.821 nan 8.190 nan 0.000 0.437 98 A N 3.077 125.917 122.820 0.032 0.000 2.566 98 A HA 0.837 5.157 4.320 0.000 0.000 0.297 98 A C -1.278 176.355 177.584 0.082 0.000 1.059 98 A CA -0.194 51.872 52.037 0.048 0.000 0.691 98 A CB 1.818 20.832 19.000 0.023 0.000 1.282 98 A HN 1.303 nan 8.150 nan 0.000 0.401 99 D N 0.840 121.290 120.400 0.083 0.000 2.714 99 D HA 0.617 5.257 4.640 0.000 0.000 0.278 99 D C 1.019 177.362 176.300 0.071 0.000 1.102 99 D CA 0.245 54.300 54.000 0.093 0.000 1.108 99 D CB 0.299 41.168 40.800 0.114 0.000 1.444 99 D HN 0.593 nan 8.370 nan 0.000 0.568 100 E N -0.347 119.896 120.200 0.072 0.000 2.108 100 E HA -0.251 4.099 4.350 0.000 0.000 0.203 100 E C 2.074 178.702 176.600 0.047 0.000 1.022 100 E CA 3.718 60.152 56.400 0.057 0.000 0.823 100 E CB -1.479 28.256 29.700 0.059 0.000 0.744 100 E HN 0.760 nan 8.360 nan 0.000 0.456 101 K N 0.021 120.452 120.400 0.051 0.000 2.067 101 K HA 0.153 4.473 4.320 0.000 0.000 0.203 101 K C 1.410 178.030 176.600 0.034 0.000 1.048 101 K CA 1.189 57.500 56.287 0.039 0.000 0.954 101 K CB 0.295 32.819 32.500 0.039 0.000 0.737 101 K HN 0.414 nan 8.250 nan 0.000 0.444 102 E N -0.491 119.734 120.200 0.041 0.000 2.320 102 E HA 0.578 4.928 4.350 0.000 0.000 0.264 102 E C -1.266 175.352 176.600 0.030 0.000 0.923 102 E CA -0.735 55.685 56.400 0.033 0.000 0.796 102 E CB 2.110 31.832 29.700 0.037 0.000 1.262 102 E HN 0.222 nan 8.360 nan 0.000 0.428 103 S N 0.788 116.497 115.700 0.015 0.000 2.521 103 S HA 0.706 5.176 4.470 0.000 0.000 0.295 103 S C -1.113 173.482 174.600 -0.009 0.000 1.098 103 S CA -0.562 57.639 58.200 0.001 0.000 0.999 103 S CB 1.197 64.393 63.200 -0.007 0.000 1.034 103 S HN 0.263 nan 8.310 nan 0.000 0.483 104 L N 2.385 123.591 121.223 -0.027 0.000 2.540 104 L HA 0.645 4.985 4.340 0.000 0.000 0.256 104 L C -1.383 175.444 176.870 -0.071 0.000 1.001 104 L CA -0.451 54.365 54.840 -0.040 0.000 0.843 104 L CB 2.029 44.070 42.059 -0.031 0.000 1.436 104 L HN 0.758 nan 8.230 nan 0.000 0.410 105 I N 3.195 123.725 120.570 -0.068 0.000 2.439 105 I HA 0.559 4.729 4.170 0.000 0.000 0.285 105 I C -1.358 174.708 176.117 -0.084 0.000 1.021 105 I CA -0.376 60.875 61.300 -0.081 0.000 1.091 105 I CB 1.040 39.001 38.000 -0.065 0.000 1.242 105 I HN 0.483 nan 8.210 nan 0.000 0.439 106 I N 6.877 127.380 120.570 -0.111 0.000 2.441 106 I HA 0.373 4.543 4.170 0.000 0.000 0.295 106 I C 0.390 176.446 176.117 -0.101 0.000 0.994 106 I CA -0.393 60.849 61.300 -0.097 0.000 1.144 106 I CB 2.244 40.168 38.000 -0.128 0.000 1.314 106 I HN 0.588 nan 8.210 nan 0.000 0.445 107 T N 1.057 115.534 114.554 -0.128 0.000 2.938 107 T HA 0.438 4.788 4.350 0.000 0.000 0.285 107 T C 0.885 175.370 174.700 -0.357 0.000 1.028 107 T CA -0.493 61.493 62.100 -0.189 0.000 1.005 107 T CB 1.737 70.490 68.868 -0.192 0.000 1.157 107 T HN 0.681 nan 8.240 nan 0.000 0.550 108 G N -0.105 108.449 108.800 -0.411 0.000 3.181 108 G HA2 0.263 4.223 3.960 0.000 0.000 0.219 108 G HA3 0.263 4.223 3.960 0.000 0.000 0.219 108 G C 1.018 175.175 174.900 -1.238 0.000 1.182 108 G CA 0.178 44.866 45.100 -0.686 0.000 0.791 108 G HN 0.928 nan 8.290 nan 0.000 0.537 109 I N -3.751 116.175 120.570 -1.073 0.000 4.147 109 I HA 0.491 4.661 4.170 0.000 0.000 0.329 109 I C 0.746 176.359 176.117 -0.840 0.000 1.424 109 I CA -0.254 60.438 61.300 -1.012 0.000 1.127 109 I CB 0.230 37.971 38.000 -0.432 0.000 1.128 109 I HN 0.042 nan 8.210 nan 0.000 0.417 110 G N 3.490 111.769 108.800 -0.868 0.000 3.316 110 G HA2 -0.009 3.951 3.960 0.000 0.000 0.445 110 G HA3 -0.009 3.951 3.960 0.000 0.000 0.445 110 G C -1.104 173.772 174.900 -0.040 0.000 1.002 110 G CA 0.034 45.071 45.100 -0.106 0.000 0.818 110 G HN 0.921 nan 8.290 nan 0.000 0.404 111 D N -1.363 119.019 120.400 -0.030 0.000 2.334 111 D HA 0.401 5.041 4.640 0.000 0.000 0.182 111 D C -0.228 176.060 176.300 -0.020 0.000 1.157 111 D CA -0.033 53.956 54.000 -0.019 0.000 0.807 111 D CB 0.325 41.094 40.800 -0.052 0.000 2.649 111 D HN 1.532 nan 8.370 nan 0.000 0.494 112 V N -0.454 119.463 119.914 0.004 0.000 2.532 112 V HA 0.914 5.034 4.120 0.000 0.000 0.295 112 V C -0.617 175.469 176.094 -0.013 0.000 1.041 112 V CA -0.460 61.839 62.300 -0.002 0.000 0.926 112 V CB 1.589 33.426 31.823 0.024 0.000 0.992 112 V HN 0.505 nan 8.190 nan 0.000 0.457 113 V N 5.056 124.954 119.914 -0.025 0.000 2.604 113 V HA 0.526 4.646 4.120 0.000 0.000 0.305 113 V C -0.100 175.980 176.094 -0.023 0.000 1.043 113 V CA -0.564 61.721 62.300 -0.026 0.000 0.888 113 V CB 1.620 33.421 31.823 -0.036 0.000 0.995 113 V HN 1.052 nan 8.190 nan 0.000 0.429 114 Q N 3.161 122.951 119.800 -0.017 0.000 2.215 114 Q HA 0.503 4.843 4.340 0.000 0.000 0.256 114 Q C -2.394 173.594 176.000 -0.019 0.000 0.972 114 Q CA -1.673 54.121 55.803 -0.015 0.000 0.889 114 Q CB 1.672 30.405 28.738 -0.008 0.000 1.281 114 Q HN 0.517 nan 8.270 nan 0.000 0.456 115 P HA 0.055 nan 4.420 nan 0.000 0.275 115 P C -0.679 176.611 177.300 -0.017 0.000 1.266 115 P CA -0.296 62.792 63.100 -0.021 0.000 0.793 115 P CB 0.672 32.360 31.700 -0.020 0.000 1.074 116 E N -0.434 119.755 120.200 -0.017 0.000 2.359 116 E HA 0.197 4.547 4.350 0.000 0.000 0.255 116 E C 1.866 178.459 176.600 -0.012 0.000 1.191 116 E CA -0.080 56.312 56.400 -0.014 0.000 0.952 116 E CB 0.178 29.869 29.700 -0.015 0.000 1.152 116 E HN 0.491 nan 8.360 nan 0.000 0.496 117 E N 1.233 121.428 120.200 -0.009 0.000 2.086 117 E HA -0.332 4.018 4.350 0.000 0.000 0.205 117 E C 1.391 177.986 176.600 -0.008 0.000 1.027 117 E CA 2.576 58.972 56.400 -0.007 0.000 0.830 117 E CB -1.507 28.189 29.700 -0.006 0.000 0.751 117 E HN 0.765 nan 8.360 nan 0.000 0.456 118 D N -1.330 119.064 120.400 -0.009 0.000 2.357 118 D HA -0.094 4.546 4.640 0.000 0.000 0.216 118 D C 1.085 177.379 176.300 -0.011 0.000 0.973 118 D CA 1.134 55.129 54.000 -0.009 0.000 0.912 118 D CB -0.159 40.634 40.800 -0.011 0.000 0.900 118 D HN 0.369 nan 8.370 nan 0.000 0.501 119 Q N -1.245 118.548 119.800 -0.012 0.000 2.487 119 Q HA -0.147 4.193 4.340 0.000 0.000 0.279 119 Q C -1.189 174.800 176.000 -0.019 0.000 1.228 119 Q CA 0.551 56.347 55.803 -0.013 0.000 0.873 119 Q CB -1.639 27.094 28.738 -0.008 0.000 1.260 119 Q HN 0.680 nan 8.270 nan 0.000 0.471 120 I N 0.565 121.121 120.570 -0.023 0.000 2.441 120 I HA 0.513 4.683 4.170 0.000 0.000 0.295 120 I C 0.011 176.107 176.117 -0.036 0.000 0.994 120 I CA -0.891 60.391 61.300 -0.030 0.000 1.144 120 I CB 1.334 39.316 38.000 -0.030 0.000 1.314 120 I HN 0.032 nan 8.210 nan 0.000 0.445 121 L N 5.561 126.757 121.223 -0.044 0.000 2.431 121 L HA 0.879 5.219 4.340 0.000 0.000 0.266 121 L C -0.703 176.131 176.870 -0.060 0.000 0.978 121 L CA -0.544 54.266 54.840 -0.050 0.000 0.822 121 L CB 2.183 44.212 42.059 -0.049 0.000 1.310 121 L HN 0.716 nan 8.230 nan 0.000 0.409 122 A N 3.571 126.352 122.820 -0.064 0.000 2.574 122 A HA 0.932 5.252 4.320 0.000 0.000 0.297 122 A C -1.202 176.337 177.584 -0.075 0.000 1.062 122 A CA -0.464 51.530 52.037 -0.073 0.000 0.686 122 A CB 1.940 20.895 19.000 -0.075 0.000 1.285 122 A HN 0.716 nan 8.150 nan 0.000 0.403 123 I N -1.636 118.890 120.570 -0.074 0.000 3.191 123 I HA 0.978 5.148 4.170 0.000 0.000 0.313 123 I C 0.226 176.304 176.117 -0.064 0.000 1.193 123 I CA -0.549 60.709 61.300 -0.070 0.000 0.968 123 I CB 2.093 40.057 38.000 -0.059 0.000 1.262 123 I HN 2.104 nan 8.210 nan 0.000 0.456 124 G N 1.777 110.543 108.800 -0.057 0.000 2.612 124 G HA2 -0.092 3.868 3.960 0.000 0.000 0.686 124 G HA3 -0.092 3.868 3.960 0.000 0.000 0.686 124 G C 0.214 175.087 174.900 -0.044 0.000 1.274 124 G CA -0.130 44.946 45.100 -0.040 0.000 0.849 124 G HN 1.364 nan 8.290 nan 0.000 0.595 125 S N -0.841 114.856 115.700 -0.005 0.000 2.383 125 S HA 0.052 4.522 4.470 0.000 0.000 0.229 125 S C 2.212 176.808 174.600 -0.008 0.000 1.030 125 S CA 2.112 60.328 58.200 0.027 0.000 1.002 125 S CB -0.181 63.104 63.200 0.142 0.000 0.829 125 S HN 2.149 nan 8.310 nan 0.000 0.467 126 G N 0.439 109.262 108.800 0.038 0.000 3.383 126 G HA2 0.465 4.425 3.960 0.000 0.000 0.251 126 G HA3 0.465 4.425 3.960 0.000 0.000 0.251 126 G C 0.950 175.788 174.900 -0.104 0.000 1.203 126 G CA 0.117 45.249 45.100 0.053 0.000 0.852 126 G HN 0.549 nan 8.290 nan 0.000 0.531 127 G N 1.749 110.443 108.800 -0.177 0.000 2.484 127 G HA2 -0.253 3.707 3.960 0.000 0.000 0.215 127 G HA3 -0.253 3.707 3.960 0.000 0.000 0.215 127 G C 1.658 176.441 174.900 -0.196 0.000 1.219 127 G CA 0.784 45.789 45.100 -0.158 0.000 0.791 127 G HN 0.406 nan 8.290 nan 0.000 0.550 128 N N 0.155 118.662 118.700 -0.322 0.000 2.272 128 N HA -0.103 4.637 4.740 0.000 0.000 0.185 128 N C 1.911 177.312 175.510 -0.181 0.000 1.014 128 N CA 1.069 53.957 53.050 -0.271 0.000 0.870 128 N CB -0.426 37.873 38.487 -0.313 0.000 0.975 128 N HN 0.608 nan 8.380 nan 0.000 0.433 129 Y N 1.284 121.579 120.300 -0.007 0.000 2.089 129 Y HA -0.134 4.416 4.550 0.000 0.000 0.282 129 Y C 2.675 178.564 175.900 -0.019 0.000 1.139 129 Y CA 0.797 58.893 58.100 -0.008 0.000 1.123 129 Y CB -0.346 38.115 38.460 0.001 0.000 0.980 129 Y HN 0.034 nan 8.280 nan 0.000 0.493 130 A N 0.203 123.077 122.820 0.091 0.000 1.940 130 A HA -0.225 4.095 4.320 0.000 0.000 0.219 130 A C 2.153 179.730 177.584 -0.011 0.000 1.176 130 A CA 1.776 53.822 52.037 0.015 0.000 0.631 130 A CB -1.035 17.945 19.000 -0.032 0.000 0.814 130 A HN 0.477 nan 8.150 nan 0.000 0.446 131 L N -0.097 121.109 121.223 -0.028 0.000 2.017 131 L HA -0.117 4.223 4.340 0.000 0.000 0.208 131 L C 2.519 179.382 176.870 -0.011 0.000 1.073 131 L CA 2.663 57.483 54.840 -0.034 0.000 0.745 131 L CB -0.697 41.330 42.059 -0.054 0.000 0.894 131 L HN 0.285 nan 8.230 nan 0.000 0.432 132 S N -0.112 115.595 115.700 0.012 0.000 2.348 132 S HA -0.145 4.325 4.470 0.000 0.000 0.221 132 S C 2.101 176.715 174.600 0.023 0.000 1.033 132 S CA 1.157 59.373 58.200 0.027 0.000 1.010 132 S CB -0.729 62.510 63.200 0.064 0.000 0.891 132 S HN 0.684 nan 8.310 nan 0.000 0.442 133 A N 1.748 124.587 122.820 0.031 0.000 1.883 133 A HA 0.004 4.324 4.320 0.000 0.000 0.217 133 A C 2.375 179.958 177.584 -0.001 0.000 1.186 133 A CA 1.943 53.990 52.037 0.016 0.000 0.624 133 A CB -1.244 17.767 19.000 0.018 0.000 0.822 133 A HN 0.527 nan 8.150 nan 0.000 0.444 134 A N -0.309 122.504 122.820 -0.012 0.000 1.877 134 A HA -0.184 4.136 4.320 0.000 0.000 0.216 134 A C 2.259 179.834 177.584 -0.015 0.000 1.186 134 A CA 1.546 53.569 52.037 -0.022 0.000 0.620 134 A CB -0.540 18.439 19.000 -0.035 0.000 0.822 134 A HN 0.538 nan 8.150 nan 0.000 0.443 135 R N -0.504 119.989 120.500 -0.012 0.000 2.083 135 R HA -0.165 4.175 4.340 0.000 0.000 0.237 135 R C 2.526 178.823 176.300 -0.004 0.000 1.137 135 R CA 1.344 57.438 56.100 -0.009 0.000 0.951 135 R CB -0.729 29.567 30.300 -0.007 0.000 0.851 135 R HN 0.532 nan 8.270 nan 0.000 0.434 136 A N 1.500 124.320 122.820 -0.001 0.000 1.859 136 A HA -0.201 4.119 4.320 0.000 0.000 0.217 136 A C 2.155 179.739 177.584 -0.000 0.000 1.198 136 A CA 1.498 53.536 52.037 0.001 0.000 0.629 136 A CB -0.584 18.419 19.000 0.005 0.000 0.830 136 A HN 0.110 nan 8.150 nan 0.000 0.446 137 L N -0.528 120.694 121.223 -0.002 0.000 2.046 137 L HA -0.127 4.213 4.340 0.000 0.000 0.208 137 L C 2.572 179.440 176.870 -0.003 0.000 1.077 137 L CA 1.385 56.223 54.840 -0.002 0.000 0.747 137 L CB -0.869 41.187 42.059 -0.005 0.000 0.896 137 L HN 0.210 nan 8.230 nan 0.000 0.432 138 V N -0.714 119.197 119.914 -0.005 0.000 2.515 138 V HA -0.233 3.887 4.120 0.000 0.000 0.250 138 V C 2.218 178.311 176.094 -0.002 0.000 1.058 138 V CA 1.492 63.789 62.300 -0.005 0.000 1.064 138 V CB -0.484 31.334 31.823 -0.008 0.000 0.675 138 V HN 0.504 nan 8.190 nan 0.000 0.461 139 E N -0.039 120.159 120.200 -0.002 0.000 2.371 139 E HA 0.000 4.350 4.350 0.000 0.000 0.194 139 E C 0.950 177.550 176.600 0.000 0.000 1.012 139 E CA 0.443 56.842 56.400 -0.001 0.000 0.860 139 E CB 0.062 29.762 29.700 -0.002 0.000 0.811 139 E HN 0.583 nan 8.360 nan 0.000 0.502 140 N N 0.469 119.170 118.700 0.001 0.000 2.194 140 N HA 0.030 4.770 4.740 0.000 0.000 0.231 140 N C -0.202 175.309 175.510 0.002 0.000 1.247 140 N CA 0.322 53.373 53.050 0.001 0.000 0.884 140 N CB 1.597 40.086 38.487 0.002 0.000 1.146 140 N HN 0.087 nan 8.380 nan 0.000 0.516 141 T N -2.495 112.060 114.554 0.002 0.000 2.787 141 T HA 0.345 4.695 4.350 0.000 0.000 0.297 141 T C -0.347 174.356 174.700 0.004 0.000 1.221 141 T CA -0.451 61.651 62.100 0.004 0.000 1.006 141 T CB 2.261 71.132 68.868 0.005 0.000 1.328 141 T HN -0.292 nan 8.240 nan 0.000 0.509 142 E N 0.625 120.828 120.200 0.005 0.000 2.501 142 E HA 0.321 4.671 4.350 0.000 0.000 0.200 142 E C 0.380 176.985 176.600 0.009 0.000 1.016 142 E CA -0.255 56.148 56.400 0.006 0.000 0.921 142 E CB -0.081 29.622 29.700 0.005 0.000 1.034 142 E HN 0.566 nan 8.360 nan 0.000 0.468 143 L N 2.149 123.378 121.223 0.010 0.000 2.543 143 L HA -0.065 4.275 4.340 0.000 0.000 0.285 143 L C 1.212 178.093 176.870 0.019 0.000 1.236 143 L CA 0.160 55.009 54.840 0.015 0.000 0.871 143 L CB 0.146 42.214 42.059 0.014 0.000 1.121 143 L HN 0.057 nan 8.230 nan 0.000 0.501 144 S N 2.313 118.030 115.700 0.028 0.000 2.596 144 S HA 0.259 4.729 4.470 0.000 0.000 0.260 144 S C 1.148 175.775 174.600 0.045 0.000 1.336 144 S CA -0.190 58.032 58.200 0.037 0.000 0.993 144 S CB 1.391 64.619 63.200 0.047 0.000 0.923 144 S HN 0.697 nan 8.310 nan 0.000 0.567 145 A N 0.783 123.629 122.820 0.045 0.000 1.883 145 A HA -0.125 4.195 4.320 0.000 0.000 0.217 145 A C 2.112 179.717 177.584 0.036 0.000 1.186 145 A CA 2.238 54.291 52.037 0.027 0.000 0.624 145 A CB -1.938 17.076 19.000 0.023 0.000 0.822 145 A HN 1.133 nan 8.150 nan 0.000 0.444 146 H N -0.094 118.965 119.070 -0.018 0.000 2.289 146 H HA -0.186 4.370 4.556 0.000 0.000 0.296 146 H C 2.066 177.377 175.328 -0.029 0.000 1.091 146 H CA 2.318 58.353 56.048 -0.022 0.000 1.274 146 H CB -0.059 29.697 29.762 -0.009 0.000 1.364 146 H HN 0.659 nan 8.280 nan 0.000 0.490 147 E N 0.251 120.569 120.200 0.198 0.000 2.038 147 E HA -0.186 4.164 4.350 0.000 0.000 0.195 147 E C 2.426 179.040 176.600 0.023 0.000 1.000 147 E CA 1.487 57.959 56.400 0.120 0.000 0.803 147 E CB -0.098 29.649 29.700 0.079 0.000 0.750 147 E HN 0.581 nan 8.360 nan 0.000 0.448 148 I N 1.087 121.658 120.570 0.001 0.000 2.264 148 I HA -0.263 3.907 4.170 0.000 0.000 0.248 148 I C 2.453 178.523 176.117 -0.080 0.000 1.111 148 I CA 0.858 62.140 61.300 -0.030 0.000 1.382 148 I CB -0.431 37.554 38.000 -0.025 0.000 1.060 148 I HN 0.011 nan 8.210 nan 0.000 0.418 149 V N 1.224 121.065 119.914 -0.121 0.000 2.237 149 V HA -0.295 3.825 4.120 0.000 0.000 0.245 149 V C 2.618 178.548 176.094 -0.273 0.000 1.046 149 V CA 2.370 64.549 62.300 -0.202 0.000 1.007 149 V CB -0.651 31.018 31.823 -0.256 0.000 0.638 149 V HN 0.487 nan 8.190 nan 0.000 0.445 150 E N 0.815 120.859 120.200 -0.261 0.000 2.049 150 E HA -0.302 4.048 4.350 0.000 0.000 0.198 150 E C 2.065 178.553 176.600 -0.186 0.000 1.007 150 E CA 2.210 58.463 56.400 -0.245 0.000 0.809 150 E CB -0.384 29.296 29.700 -0.033 0.000 0.749 150 E HN 0.490 nan 8.360 nan 0.000 0.450 151 K N -0.124 120.226 120.400 -0.084 0.000 1.991 151 K HA -0.063 4.257 4.320 0.000 0.000 0.212 151 K C 2.395 178.958 176.600 -0.062 0.000 1.049 151 K CA 1.842 58.107 56.287 -0.037 0.000 0.932 151 K CB -0.309 32.185 32.500 -0.011 0.000 0.717 151 K HN 0.088 nan 8.250 nan 0.000 0.441 152 S N 1.043 116.690 115.700 -0.089 0.000 2.370 152 S HA -0.141 4.329 4.470 0.000 0.000 0.226 152 S C 1.852 176.388 174.600 -0.107 0.000 1.033 152 S CA 1.101 59.257 58.200 -0.074 0.000 1.011 152 S CB -0.320 62.836 63.200 -0.074 0.000 0.852 152 S HN 0.190 nan 8.310 nan 0.000 0.457 153 L N 0.935 121.997 121.223 -0.267 0.000 1.990 153 L HA -0.216 4.124 4.340 0.000 0.000 0.213 153 L C 2.837 179.643 176.870 -0.106 0.000 1.072 153 L CA 1.650 56.245 54.840 -0.407 0.000 0.755 153 L CB -0.385 40.945 42.059 -1.214 0.000 0.889 153 L HN 0.283 nan 8.230 nan 0.000 0.432 154 R N 0.432 120.952 120.500 0.033 0.000 2.070 154 R HA -0.168 4.172 4.340 0.000 0.000 0.233 154 R C 2.306 178.693 176.300 0.146 0.000 1.137 154 R CA 1.581 57.875 56.100 0.323 0.000 0.945 154 R CB -0.286 30.190 30.300 0.293 0.000 0.845 154 R HN 0.295 nan 8.270 nan 0.000 0.430 155 I N 0.644 121.256 120.570 0.071 0.000 2.399 155 I HA -0.293 3.877 4.170 0.000 0.000 0.254 155 I C 2.289 178.434 176.117 0.045 0.000 1.146 155 I CA 1.378 62.703 61.300 0.042 0.000 1.412 155 I CB -0.300 37.716 38.000 0.026 0.000 1.076 155 I HN 0.348 nan 8.210 nan 0.000 0.432 156 A N 0.434 123.307 122.820 0.087 0.000 1.956 156 A HA 0.139 4.459 4.320 0.000 0.000 0.212 156 A C 2.399 180.062 177.584 0.132 0.000 1.188 156 A CA 0.965 53.088 52.037 0.144 0.000 0.675 156 A CB -0.918 18.192 19.000 0.183 0.000 0.845 156 A HN 0.397 nan 8.150 nan 0.000 0.455 157 G N -0.090 108.802 108.800 0.153 0.000 2.470 157 G HA2 -0.172 3.788 3.960 0.000 0.000 0.220 157 G HA3 -0.172 3.788 3.960 0.000 0.000 0.220 157 G C 0.894 175.830 174.900 0.061 0.000 1.121 157 G CA 1.172 46.359 45.100 0.144 0.000 0.766 157 G HN 0.418 nan 8.290 nan 0.000 0.553 158 D N 0.067 120.489 120.400 0.037 0.000 2.277 158 D HA 0.049 4.689 4.640 0.000 0.000 0.208 158 D C 2.310 178.567 176.300 -0.071 0.000 0.962 158 D CA 0.383 54.373 54.000 -0.015 0.000 0.865 158 D CB 0.211 41.003 40.800 -0.012 0.000 0.939 158 D HN 0.438 nan 8.370 nan 0.000 0.510 159 I N -0.761 119.743 120.570 -0.110 0.000 3.616 159 I HA 0.058 4.228 4.170 0.000 0.000 0.296 159 I C 0.818 176.835 176.117 -0.168 0.000 1.226 159 I CA -0.057 61.099 61.300 -0.240 0.000 1.394 159 I CB 0.692 38.354 38.000 -0.565 0.000 1.171 159 I HN -0.080 nan 8.210 nan 0.000 0.442 160 C N 2.541 121.830 119.300 -0.017 0.000 2.369 160 C HA 0.273 4.733 4.460 0.000 0.000 0.358 160 C C 2.000 176.977 174.990 -0.022 0.000 1.274 160 C CA -0.710 58.356 59.018 0.080 0.000 1.935 160 C CB 0.631 28.521 27.740 0.250 0.000 2.431 160 C HN 0.376 nan 8.230 nan 0.000 0.545 161 V N 3.492 123.301 119.914 -0.174 0.000 3.510 161 V HA 0.172 4.292 4.120 0.000 0.000 0.270 161 V C 0.828 176.673 176.094 -0.415 0.000 1.201 161 V CA 1.278 63.369 62.300 -0.348 0.000 1.166 161 V CB -1.010 30.489 31.823 -0.540 0.000 0.825 161 V HN 0.812 nan 8.190 nan 0.000 0.484 162 F N 0.489 120.467 119.950 0.047 0.000 2.682 162 F HA 0.414 4.941 4.527 0.000 0.000 0.308 162 F C 0.963 176.789 175.800 0.044 0.000 1.093 162 F CA -0.279 57.746 58.000 0.041 0.000 1.244 162 F CB 0.232 39.257 39.000 0.042 0.000 1.052 162 F HN 0.063 nan 8.300 nan 0.000 0.573 163 T N 1.804 116.476 114.554 0.196 0.000 2.807 163 T HA 0.333 4.683 4.350 0.000 0.000 0.279 163 T C -0.025 174.738 174.700 0.104 0.000 0.993 163 T CA -0.839 61.354 62.100 0.155 0.000 0.970 163 T CB 1.517 70.487 68.868 0.169 0.000 0.950 163 T HN 0.224 nan 8.240 nan 0.000 0.441 164 N N 0.343 119.093 118.700 0.082 0.000 2.776 164 N HA 0.368 5.108 4.740 0.000 0.000 0.319 164 N C 0.652 176.138 175.510 -0.041 0.000 1.316 164 N CA -0.853 52.203 53.050 0.010 0.000 0.890 164 N CB 0.940 39.414 38.487 -0.020 0.000 1.165 164 N HN 0.479 nan 8.380 nan 0.000 0.596 165 T N -4.056 110.366 114.554 -0.221 0.000 3.054 165 T HA 0.103 4.453 4.350 0.000 0.000 0.255 165 T C 0.391 174.427 174.700 -1.107 0.000 1.035 165 T CA -0.330 61.391 62.100 -0.631 0.000 0.941 165 T CB -0.490 68.134 68.868 -0.406 0.000 1.026 165 T HN 0.404 nan 8.240 nan 0.000 0.533 166 N N 1.849 120.230 118.700 -0.531 0.000 2.402 166 N HA 0.220 4.960 4.740 0.000 0.000 0.259 166 N C -1.018 174.350 175.510 -0.235 0.000 1.167 166 N CA -0.320 52.509 53.050 -0.367 0.000 0.949 166 N CB -0.224 38.170 38.487 -0.155 0.000 1.212 166 N HN 0.391 nan 8.380 nan 0.000 0.493 167 F N 0.571 120.512 119.950 -0.015 0.000 2.408 167 F HA 0.367 4.894 4.527 0.000 0.000 0.325 167 F C 1.019 176.799 175.800 -0.032 0.000 1.082 167 F CA -0.774 57.208 58.000 -0.030 0.000 1.032 167 F CB 1.435 40.416 39.000 -0.032 0.000 1.259 167 F HN 0.073 nan 8.300 nan 0.000 0.503 168 T N 2.846 117.503 114.554 0.171 0.000 3.008 168 T HA 0.471 4.821 4.350 0.000 0.000 0.328 168 T C -0.594 174.112 174.700 0.011 0.000 1.020 168 T CA -0.389 61.749 62.100 0.063 0.000 1.043 168 T CB 0.462 69.334 68.868 0.007 0.000 1.010 168 T HN 0.281 nan 8.240 nan 0.000 0.466 169 I N 2.554 123.129 120.570 0.009 0.000 2.441 169 I HA 0.519 4.689 4.170 0.000 0.000 0.295 169 I C -0.162 175.945 176.117 -0.016 0.000 0.994 169 I CA -0.919 60.342 61.300 -0.065 0.000 1.144 169 I CB 1.731 39.624 38.000 -0.178 0.000 1.314 169 I HN 0.340 nan 8.210 nan 0.000 0.445 170 E N 5.778 125.960 120.200 -0.031 0.000 2.234 170 E HA 0.365 4.715 4.350 0.000 0.000 0.266 170 E C -1.188 175.421 176.600 0.016 0.000 0.877 170 E CA -0.566 55.843 56.400 0.014 0.000 0.758 170 E CB 2.569 32.279 29.700 0.017 0.000 1.170 170 E HN 0.648 nan 8.360 nan 0.000 0.415 171 E N 2.341 122.576 120.200 0.058 0.000 2.263 171 E HA 0.616 4.966 4.350 0.000 0.000 0.264 171 E C -0.575 176.060 176.600 0.058 0.000 0.923 171 E CA -0.944 55.494 56.400 0.063 0.000 0.802 171 E CB 1.813 31.583 29.700 0.118 0.000 1.228 171 E HN 0.205 nan 8.360 nan 0.000 0.417 172 L N 2.417 123.671 121.223 0.052 0.000 2.294 172 L HA 0.400 4.740 4.340 0.000 0.000 0.283 172 L C -2.223 174.675 176.870 0.047 0.000 1.015 172 L CA -1.963 52.908 54.840 0.051 0.000 0.831 172 L CB 1.440 43.531 42.059 0.053 0.000 1.217 172 L HN 0.443 nan 8.230 nan 0.000 0.420 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.122 63.100 0.037 0.000 0.800 173 P CB 0.000 31.720 31.700 0.033 0.000 0.726