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_J 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 0.000 174.735 174.700 0.059 0.000 1.109 1 T CA 0.000 62.136 62.100 0.059 0.000 1.349 1 T CB 0.000 68.874 68.868 0.009 0.000 0.612 2 T N 0.939 115.515 114.554 0.036 0.000 3.170 2 T HA 0.666 5.016 4.350 0.000 0.000 0.315 2 T C -1.399 173.278 174.700 -0.038 0.000 0.967 2 T CA -0.315 61.793 62.100 0.013 0.000 1.024 2 T CB 0.635 69.537 68.868 0.057 0.000 1.018 2 T HN 0.520 nan 8.240 nan 0.000 0.449 3 I N 3.168 123.697 120.570 -0.068 0.000 2.466 3 I HA 0.715 4.885 4.170 0.000 0.000 0.289 3 I C -0.633 175.426 176.117 -0.096 0.000 1.026 3 I CA -0.760 60.480 61.300 -0.100 0.000 1.078 3 I CB 2.008 39.939 38.000 -0.115 0.000 1.249 3 I HN 0.384 nan 8.210 nan 0.000 0.429 4 V N 5.118 124.964 119.914 -0.114 0.000 3.078 4 V HA 0.826 4.946 4.120 0.000 0.000 0.311 4 V C -1.173 174.858 176.094 -0.105 0.000 1.138 4 V CA -0.201 62.036 62.300 -0.104 0.000 1.007 4 V CB 2.513 34.271 31.823 -0.109 0.000 1.045 4 V HN 0.703 nan 8.190 nan 0.000 0.432 5 S N 3.356 119.006 115.700 -0.083 0.000 2.575 5 S HA 0.810 5.280 4.470 0.000 0.000 0.278 5 S C -1.625 172.941 174.600 -0.057 0.000 1.139 5 S CA -0.415 57.742 58.200 -0.071 0.000 0.954 5 S CB 1.592 64.758 63.200 -0.057 0.000 1.054 5 S HN 0.814 nan 8.310 nan 0.000 0.483 6 V N 4.880 124.762 119.914 -0.053 0.000 2.769 6 V HA 0.697 4.817 4.120 0.000 0.000 0.312 6 V C -0.162 175.919 176.094 -0.022 0.000 1.061 6 V CA -0.893 61.385 62.300 -0.037 0.000 0.931 6 V CB 2.027 33.827 31.823 -0.039 0.000 1.010 6 V HN 0.868 nan 8.190 nan 0.000 0.433 7 R N 3.931 124.423 120.500 -0.012 0.000 2.483 7 R HA 0.752 5.092 4.340 0.000 0.000 0.303 7 R C -0.904 175.397 176.300 0.001 0.000 0.987 7 R CA -0.681 55.418 56.100 -0.002 0.000 0.881 7 R CB 1.391 31.691 30.300 -0.000 0.000 1.177 7 R HN 0.893 nan 8.270 nan 0.000 0.451 8 R N 3.625 124.129 120.500 0.007 0.000 2.522 8 R HA 0.185 4.525 4.340 0.000 0.000 0.273 8 R C -1.321 174.986 176.300 0.013 0.000 1.133 8 R CA -0.417 55.688 56.100 0.008 0.000 0.969 8 R CB 0.913 31.216 30.300 0.006 0.000 1.235 8 R HN 0.831 nan 8.270 nan 0.000 0.433 9 N N 2.546 121.253 118.700 0.011 0.000 2.780 9 N HA -0.145 4.595 4.740 0.000 0.000 0.247 9 N C 0.539 176.059 175.510 0.015 0.000 1.076 9 N CA 1.737 54.795 53.050 0.012 0.000 0.688 9 N CB -0.952 37.543 38.487 0.013 0.000 0.957 9 N HN 1.130 nan 8.380 nan 0.000 0.551 10 G N -1.643 107.167 108.800 0.015 0.000 2.187 10 G HA2 -0.358 3.602 3.960 0.000 0.000 0.261 10 G HA3 -0.358 3.602 3.960 0.000 0.000 0.261 10 G C -0.226 174.688 174.900 0.023 0.000 1.000 10 G CA 0.696 45.807 45.100 0.018 0.000 0.718 10 G HN 0.454 nan 8.290 nan 0.000 0.519 11 Q N -0.678 119.136 119.800 0.023 0.000 2.309 11 Q HA 0.693 5.033 4.340 0.000 0.000 0.264 11 Q C -0.348 175.667 176.000 0.025 0.000 1.008 11 Q CA -0.623 55.197 55.803 0.029 0.000 0.853 11 Q CB 2.573 31.331 28.738 0.034 0.000 1.314 11 Q HN 0.296 nan 8.270 nan 0.000 0.448 12 V N 2.033 121.965 119.914 0.029 0.000 2.531 12 V HA 0.551 4.671 4.120 0.000 0.000 0.301 12 V C -0.466 175.639 176.094 0.017 0.000 1.034 12 V CA -0.743 61.568 62.300 0.019 0.000 0.865 12 V CB 2.157 33.994 31.823 0.024 0.000 0.995 12 V HN 0.488 nan 8.190 nan 0.000 0.424 13 V N 5.039 124.950 119.914 -0.006 0.000 2.656 13 V HA 0.625 4.745 4.120 0.000 0.000 0.307 13 V C -0.583 175.476 176.094 -0.060 0.000 1.051 13 V CA -0.658 61.623 62.300 -0.031 0.000 0.893 13 V CB 2.311 34.095 31.823 -0.064 0.000 0.999 13 V HN 0.581 nan 8.190 nan 0.000 0.426 14 V N 3.194 123.069 119.914 -0.066 0.000 2.483 14 V HA 0.896 5.016 4.120 0.000 0.000 0.297 14 V C 0.356 176.382 176.094 -0.113 0.000 1.027 14 V CA -0.057 62.195 62.300 -0.080 0.000 0.855 14 V CB 1.761 33.555 31.823 -0.049 0.000 0.995 14 V HN 1.039 nan 8.190 nan 0.000 0.424 15 G N 2.418 111.129 108.800 -0.148 0.000 2.612 15 G HA2 0.855 4.815 3.960 0.000 0.000 0.298 15 G HA3 0.855 4.815 3.960 0.000 0.000 0.298 15 G C -0.606 174.193 174.900 -0.170 0.000 1.336 15 G CA -0.328 44.667 45.100 -0.175 0.000 0.953 15 G HN 1.113 nan 8.290 nan 0.000 0.482 16 G N 0.044 108.766 108.800 -0.129 0.000 2.673 16 G HA2 0.566 4.526 3.960 0.000 0.000 0.292 16 G HA3 0.566 4.526 3.960 0.000 0.000 0.292 16 G C -0.730 174.208 174.900 0.062 0.000 1.450 16 G CA -0.318 44.733 45.100 -0.082 0.000 0.837 16 G HN 0.786 nan 8.290 nan 0.000 0.505 17 D N -0.915 119.566 120.400 0.135 0.000 2.376 17 D HA 0.452 5.092 4.640 0.000 0.000 0.268 17 D C 0.739 177.087 176.300 0.080 0.000 1.252 17 D CA 0.219 54.358 54.000 0.232 0.000 1.041 17 D CB 1.348 42.279 40.800 0.219 0.000 1.109 17 D HN 0.921 nan 8.370 nan 0.000 0.552 18 G N -0.827 108.003 108.800 0.050 0.000 4.867 18 G HA2 0.045 4.005 3.960 0.000 0.000 0.258 18 G HA3 0.045 4.005 3.960 0.000 0.000 0.258 18 G C -0.290 174.625 174.900 0.025 0.000 0.999 18 G CA -0.368 44.742 45.100 0.018 0.000 0.797 18 G HN 0.435 nan 8.290 nan 0.000 0.505 19 Q N 1.494 121.321 119.800 0.044 0.000 2.430 19 Q HA 0.408 4.748 4.340 0.000 0.000 0.245 19 Q C -0.797 175.246 176.000 0.072 0.000 1.021 19 Q CA -0.286 55.553 55.803 0.060 0.000 0.867 19 Q CB 1.508 30.296 28.738 0.083 0.000 1.210 19 Q HN 0.048 nan 8.270 nan 0.000 0.487 20 V N 3.852 123.802 119.914 0.059 0.000 2.405 20 V HA 0.162 4.282 4.120 0.000 0.000 0.264 20 V C -0.177 175.955 176.094 0.063 0.000 1.048 20 V CA -0.141 62.193 62.300 0.057 0.000 0.966 20 V CB 0.863 32.718 31.823 0.052 0.000 1.015 20 V HN 0.735 nan 8.190 nan 0.000 0.477 21 S N 6.209 121.946 115.700 0.063 0.000 2.474 21 S HA 0.621 5.091 4.470 0.000 0.000 0.321 21 S C -0.699 173.922 174.600 0.036 0.000 1.080 21 S CA -0.685 57.570 58.200 0.092 0.000 1.106 21 S CB 1.612 64.956 63.200 0.240 0.000 0.984 21 S HN 0.553 nan 8.310 nan 0.000 0.464 22 L N 4.309 125.562 121.223 0.049 0.000 2.270 22 L HA 0.696 5.036 4.340 0.000 0.000 0.286 22 L C 0.715 177.616 176.870 0.052 0.000 1.059 22 L CA 1.348 56.205 54.840 0.029 0.000 0.839 22 L CB -0.569 41.505 42.059 0.025 0.000 1.221 22 L HN 1.124 nan 8.230 nan 0.000 0.431 23 G N 4.870 113.694 108.800 0.041 0.000 2.527 23 G HA2 -0.372 3.588 3.960 0.000 0.000 0.268 23 G HA3 -0.372 3.588 3.960 0.000 0.000 0.268 23 G C 0.526 175.533 174.900 0.179 0.000 1.175 23 G CA 0.511 45.657 45.100 0.076 0.000 0.962 23 G HN 0.744 nan 8.290 nan 0.000 0.560 24 N N 1.270 120.067 118.700 0.162 0.000 2.251 24 N HA 0.382 5.122 4.740 0.000 0.000 0.217 24 N C 0.526 176.109 175.510 0.121 0.000 1.124 24 N CA 0.669 53.831 53.050 0.187 0.000 0.843 24 N CB 0.564 39.118 38.487 0.111 0.000 1.024 24 N HN 0.855 nan 8.380 nan 0.000 0.501 25 T N -3.007 111.614 114.554 0.111 0.000 2.949 25 T HA 0.572 4.922 4.350 0.000 0.000 0.287 25 T C -0.242 174.512 174.700 0.090 0.000 1.034 25 T CA -0.717 61.427 62.100 0.074 0.000 1.018 25 T CB 1.887 70.785 68.868 0.050 0.000 1.135 25 T HN -0.312 nan 8.240 nan 0.000 0.532 26 V N 2.707 122.659 119.914 0.064 0.000 2.378 26 V HA 0.332 4.452 4.120 0.000 0.000 0.288 26 V C 1.035 177.155 176.094 0.043 0.000 1.016 26 V CA -0.718 61.621 62.300 0.065 0.000 0.840 26 V CB 1.140 32.995 31.823 0.054 0.000 0.994 26 V HN 1.084 nan 8.190 nan 0.000 0.431 27 M N 4.165 123.791 119.600 0.042 0.000 2.216 27 M HA 0.217 4.697 4.480 0.000 0.000 0.264 27 M C 0.854 177.169 176.300 0.024 0.000 1.080 27 M CA 1.660 56.977 55.300 0.029 0.000 1.153 27 M CB 0.336 32.951 32.600 0.025 0.000 1.356 27 M HN 0.482 nan 8.290 nan 0.000 0.432 28 K N -0.981 119.437 120.400 0.029 0.000 2.426 28 K HA 0.447 4.767 4.320 0.000 0.000 0.251 28 K C -0.063 176.552 176.600 0.025 0.000 0.941 28 K CA -0.169 56.133 56.287 0.024 0.000 0.808 28 K CB 1.860 34.376 32.500 0.027 0.000 1.265 28 K HN 0.162 nan 8.250 nan 0.000 0.432 29 G N 1.383 110.191 108.800 0.014 0.000 2.833 29 G HA2 -0.037 3.923 3.960 0.000 0.000 0.214 29 G HA3 -0.037 3.923 3.960 0.000 0.000 0.214 29 G C 0.093 174.991 174.900 -0.003 0.000 1.075 29 G CA -0.198 44.905 45.100 0.005 0.000 0.799 29 G HN 0.703 nan 8.290 nan 0.000 0.541 30 N N 0.822 119.524 118.700 0.003 0.000 2.453 30 N HA 0.496 5.236 4.740 0.000 0.000 0.270 30 N C 0.395 175.915 175.510 0.016 0.000 1.195 30 N CA -0.170 52.881 53.050 0.003 0.000 0.902 30 N CB 0.630 39.119 38.487 0.003 0.000 1.186 30 N HN 0.180 nan 8.380 nan 0.000 0.510 31 A N 1.052 123.885 122.820 0.021 0.000 2.440 31 A HA 0.299 4.619 4.320 0.000 0.000 0.251 31 A C 0.326 177.913 177.584 0.006 0.000 1.089 31 A CA -0.551 51.506 52.037 0.033 0.000 0.779 31 A CB 0.306 19.332 19.000 0.044 0.000 1.022 31 A HN 0.414 nan 8.150 nan 0.000 0.492 32 R N 2.419 122.926 120.500 0.011 0.000 2.287 32 R HA 0.179 4.519 4.340 0.000 0.000 0.327 32 R C -0.324 175.863 176.300 -0.189 0.000 1.109 32 R CA -0.225 55.847 56.100 -0.046 0.000 1.013 32 R CB 0.653 30.952 30.300 -0.001 0.000 1.126 32 R HN 0.670 nan 8.270 nan 0.000 0.503 33 K N 0.644 120.858 120.400 -0.311 0.000 2.487 33 K HA 0.096 4.416 4.320 0.000 0.000 0.192 33 K C 0.073 176.134 176.600 -0.897 0.000 1.027 33 K CA 0.339 56.185 56.287 -0.735 0.000 1.054 33 K CB 0.696 32.894 32.500 -0.504 0.000 0.824 33 K HN 0.158 nan 8.250 nan 0.000 0.510 34 V N 1.533 121.168 119.914 -0.464 0.000 2.577 34 V HA 0.404 4.524 4.120 0.000 0.000 0.303 34 V C -0.509 175.502 176.094 -0.137 0.000 1.042 34 V CA -0.957 61.168 62.300 -0.291 0.000 0.872 34 V CB 1.785 33.509 31.823 -0.166 0.000 0.998 34 V HN 0.135 nan 8.190 nan 0.000 0.423 35 R N 3.225 123.703 120.500 -0.037 0.000 2.836 35 R HA 0.698 5.038 4.340 0.000 0.000 0.269 35 R C -1.031 175.387 176.300 0.197 0.000 1.010 35 R CA -1.152 54.999 56.100 0.085 0.000 0.930 35 R CB 2.723 33.084 30.300 0.101 0.000 1.218 35 R HN 0.564 nan 8.270 nan 0.000 0.473 36 R N 1.015 121.633 120.500 0.196 0.000 2.368 36 R HA 0.501 4.841 4.340 0.000 0.000 0.302 36 R C -0.376 176.063 176.300 0.232 0.000 1.002 36 R CA -0.472 55.743 56.100 0.192 0.000 0.929 36 R CB 0.858 31.235 30.300 0.129 0.000 1.073 36 R HN 0.306 nan 8.270 nan 0.000 0.464 37 L N 1.529 122.887 121.223 0.224 0.000 2.279 37 L HA 0.372 4.712 4.340 0.000 0.000 0.262 37 L C -0.229 176.767 176.870 0.209 0.000 1.019 37 L CA -1.202 53.753 54.840 0.192 0.000 0.823 37 L CB 1.000 43.171 42.059 0.186 0.000 1.358 37 L HN 0.645 nan 8.230 nan 0.000 0.432 38 Y N 3.677 123.981 120.300 0.007 0.000 2.976 38 Y HA -0.345 4.205 4.550 0.000 0.000 0.184 38 Y C 0.211 176.117 175.900 0.011 0.000 1.493 38 Y CA 0.367 58.461 58.100 -0.011 0.000 0.851 38 Y CB -0.977 37.468 38.460 -0.026 0.000 1.355 38 Y HN 0.788 nan 8.280 nan 0.000 0.382 39 N N 1.826 120.429 118.700 -0.161 0.000 2.667 39 N HA -0.196 4.544 4.740 0.000 0.000 0.263 39 N C 0.969 176.449 175.510 -0.050 0.000 1.038 39 N CA 1.679 54.630 53.050 -0.165 0.000 0.749 39 N CB -1.309 36.979 38.487 -0.332 0.000 0.892 39 N HN 1.432 nan 8.380 nan 0.000 0.546 40 G N -1.038 107.778 108.800 0.027 0.000 2.291 40 G HA2 -0.395 3.565 3.960 0.000 0.000 0.287 40 G HA3 -0.395 3.565 3.960 0.000 0.000 0.287 40 G C 1.014 175.962 174.900 0.080 0.000 0.998 40 G CA 1.932 47.069 45.100 0.063 0.000 0.728 40 G HN 1.034 nan 8.290 nan 0.000 0.519 41 K N -1.186 119.276 120.400 0.103 0.000 2.417 41 K HA 0.694 5.014 4.320 0.000 0.000 0.196 41 K C 0.715 177.411 176.600 0.160 0.000 1.023 41 K CA 0.927 57.291 56.287 0.128 0.000 1.122 41 K CB 0.611 33.202 32.500 0.151 0.000 0.850 41 K HN 1.722 nan 8.250 nan 0.000 0.521 42 V N 0.356 120.374 119.914 0.173 0.000 2.752 42 V HA 0.544 4.664 4.120 0.000 0.000 0.302 42 V C -1.574 174.628 176.094 0.181 0.000 1.133 42 V CA -1.087 61.322 62.300 0.182 0.000 0.919 42 V CB 1.670 33.631 31.823 0.229 0.000 1.026 42 V HN 0.284 nan 8.190 nan 0.000 0.429 43 L N 5.927 127.236 121.223 0.143 0.000 2.334 43 L HA 0.923 5.263 4.340 0.000 0.000 0.277 43 L C 0.322 177.275 176.870 0.138 0.000 1.075 43 L CA -0.266 54.650 54.840 0.126 0.000 0.804 43 L CB 1.609 43.709 42.059 0.069 0.000 1.174 43 L HN 0.877 nan 8.230 nan 0.000 0.438 44 A N 1.734 124.656 122.820 0.170 0.000 2.381 44 A HA 0.777 5.097 4.320 0.000 0.000 0.299 44 A C -0.346 177.295 177.584 0.095 0.000 1.049 44 A CA -0.344 51.810 52.037 0.196 0.000 0.715 44 A CB 1.652 20.944 19.000 0.487 0.000 1.222 44 A HN 0.769 nan 8.150 nan 0.000 0.428 45 G N 1.117 109.928 108.800 0.018 0.000 2.513 45 G HA2 0.737 4.697 3.960 0.000 0.000 0.317 45 G HA3 0.737 4.697 3.960 0.000 0.000 0.317 45 G C -0.881 173.983 174.900 -0.059 0.000 1.277 45 G CA -0.579 44.430 45.100 -0.153 0.000 0.955 45 G HN 1.102 nan 8.290 nan 0.000 0.484 46 F N 0.625 120.479 119.950 -0.159 0.000 2.556 46 F HA 0.887 5.414 4.527 0.000 0.000 0.314 46 F C 0.044 175.787 175.800 -0.095 0.000 1.106 46 F CA -1.712 56.206 58.000 -0.135 0.000 0.911 46 F CB 1.662 40.552 39.000 -0.184 0.000 1.190 46 F HN 0.682 nan 8.300 nan 0.000 0.448 47 A N 1.572 124.464 122.820 0.119 0.000 2.344 47 A HA 1.039 5.359 4.320 0.000 0.000 0.307 47 A C 0.282 177.914 177.584 0.079 0.000 1.151 47 A CA -0.533 51.538 52.037 0.057 0.000 0.842 47 A CB 0.823 19.821 19.000 -0.003 0.000 1.350 47 A HN 2.378 nan 8.150 nan 0.000 0.459 48 G N -1.472 107.349 108.800 0.036 0.000 2.500 48 G HA2 0.436 4.396 3.960 0.000 0.000 0.209 48 G HA3 0.436 4.396 3.960 0.000 0.000 0.209 48 G C 0.372 175.293 174.900 0.035 0.000 1.283 48 G CA -0.011 45.100 45.100 0.019 0.000 0.960 48 G HN 2.027 nan 8.290 nan 0.000 0.528 49 G N -0.368 108.449 108.800 0.028 0.000 2.406 49 G HA2 0.550 4.510 3.960 0.000 0.000 0.251 49 G HA3 0.550 4.510 3.960 0.000 0.000 0.251 49 G C 1.507 176.462 174.900 0.092 0.000 1.271 49 G CA 1.298 46.419 45.100 0.035 0.000 0.859 49 G HN 2.058 nan 8.290 nan 0.000 0.540 50 T N 1.398 116.016 114.554 0.105 0.000 2.536 50 T HA -0.332 4.018 4.350 0.000 0.000 0.263 50 T C 2.602 177.420 174.700 0.196 0.000 1.115 50 T CA 2.557 64.765 62.100 0.179 0.000 1.180 50 T CB -0.843 68.084 68.868 0.099 0.000 0.864 50 T HN 0.970 nan 8.240 nan 0.000 0.419 51 A N 2.455 125.327 122.820 0.086 0.000 1.869 51 A HA -0.224 4.096 4.320 0.000 0.000 0.218 51 A C 2.190 179.852 177.584 0.129 0.000 1.203 51 A CA 2.490 54.571 52.037 0.073 0.000 0.638 51 A CB -1.414 17.603 19.000 0.028 0.000 0.831 51 A HN 0.631 nan 8.150 nan 0.000 0.450 52 D N -0.303 120.156 120.400 0.099 0.000 2.116 52 D HA -0.072 4.568 4.640 0.000 0.000 0.193 52 D C 2.262 178.616 176.300 0.090 0.000 0.998 52 D CA 1.766 55.824 54.000 0.096 0.000 0.836 52 D CB -0.476 40.367 40.800 0.071 0.000 0.951 52 D HN 0.453 nan 8.370 nan 0.000 0.449 53 A N -0.018 122.851 122.820 0.080 0.000 1.892 53 A HA -0.226 4.094 4.320 0.000 0.000 0.218 53 A C 2.120 179.559 177.584 -0.242 0.000 1.188 53 A CA 1.360 53.381 52.037 -0.027 0.000 0.631 53 A CB -1.107 17.960 19.000 0.113 0.000 0.822 53 A HN 0.196 nan 8.150 nan 0.000 0.447 54 F N 0.453 120.244 119.950 -0.265 0.000 2.113 54 F HA -0.143 4.384 4.527 0.000 0.000 0.297 54 F C 3.058 178.846 175.800 -0.021 0.000 1.103 54 F CA 1.994 59.853 58.000 -0.234 0.000 1.248 54 F CB -0.802 38.129 39.000 -0.114 0.000 0.999 54 F HN 0.386 nan 8.300 nan 0.000 0.475 55 T N -0.655 114.013 114.554 0.190 0.000 2.788 55 T HA -0.184 4.166 4.350 0.000 0.000 0.268 55 T C 2.148 176.930 174.700 0.137 0.000 1.044 55 T CA 1.159 63.349 62.100 0.150 0.000 1.139 55 T CB -0.608 68.335 68.868 0.125 0.000 0.867 55 T HN 0.269 nan 8.240 nan 0.000 0.454 56 L N -0.676 120.629 121.223 0.137 0.000 2.201 56 L HA 0.109 4.449 4.340 0.000 0.000 0.212 56 L C 2.160 179.135 176.870 0.176 0.000 1.105 56 L CA 1.735 56.683 54.840 0.180 0.000 0.775 56 L CB -0.719 41.424 42.059 0.139 0.000 0.913 56 L HN 0.454 nan 8.230 nan 0.000 0.440 57 F N 1.002 120.885 119.950 -0.111 0.000 2.118 57 F HA -0.152 4.375 4.527 0.000 0.000 0.293 57 F C 2.314 178.114 175.800 0.001 0.000 1.102 57 F CA 1.325 59.249 58.000 -0.127 0.000 1.247 57 F CB -0.024 38.665 39.000 -0.518 0.000 1.017 57 F HN 0.012 nan 8.300 nan 0.000 0.475 58 E N 0.353 120.533 120.200 -0.032 0.000 2.209 58 E HA -0.207 4.143 4.350 0.000 0.000 0.196 58 E C 1.952 178.496 176.600 -0.092 0.000 0.993 58 E CA 1.144 57.477 56.400 -0.111 0.000 0.819 58 E CB -0.156 29.579 29.700 0.058 0.000 0.745 58 E HN 0.335 nan 8.360 nan 0.000 0.477 59 L N -0.537 120.681 121.223 -0.008 0.000 2.023 59 L HA -0.091 4.249 4.340 0.000 0.000 0.205 59 L C 1.960 178.816 176.870 -0.024 0.000 1.073 59 L CA 1.390 56.225 54.840 -0.007 0.000 0.745 59 L CB -0.622 41.461 42.059 0.041 0.000 0.900 59 L HN 0.159 nan 8.230 nan 0.000 0.435 60 F N 0.678 120.568 119.950 -0.099 0.000 2.202 60 F HA -0.265 4.262 4.527 0.000 0.000 0.301 60 F C 2.485 178.187 175.800 -0.165 0.000 1.082 60 F CA 1.930 59.868 58.000 -0.104 0.000 1.313 60 F CB -0.165 38.795 39.000 -0.065 0.000 1.024 60 F HN 0.317 nan 8.300 nan 0.000 0.495 61 E N 0.265 120.297 120.200 -0.279 0.000 2.028 61 E HA -0.237 4.113 4.350 0.000 0.000 0.191 61 E C 2.595 179.036 176.600 -0.264 0.000 0.988 61 E CA 1.920 58.120 56.400 -0.332 0.000 0.799 61 E CB -0.274 29.213 29.700 -0.356 0.000 0.755 61 E HN 0.332 nan 8.360 nan 0.000 0.447 62 R N 1.008 121.393 120.500 -0.191 0.000 2.117 62 R HA -0.180 4.160 4.340 0.000 0.000 0.243 62 R C 2.115 178.321 176.300 -0.157 0.000 1.143 62 R CA 2.057 58.077 56.100 -0.134 0.000 0.968 62 R CB -1.165 29.077 30.300 -0.096 0.000 0.863 62 R HN 0.069 nan 8.270 nan 0.000 0.444 63 K N 0.283 120.540 120.400 -0.238 0.000 2.025 63 K HA 0.144 4.464 4.320 0.000 0.000 0.207 63 K C 2.124 178.529 176.600 -0.325 0.000 1.049 63 K CA 1.183 57.307 56.287 -0.271 0.000 0.933 63 K CB -0.367 31.905 32.500 -0.380 0.000 0.714 63 K HN 0.375 nan 8.250 nan 0.000 0.438 64 L N 0.847 121.750 121.223 -0.533 0.000 2.127 64 L HA -0.218 4.122 4.340 0.000 0.000 0.211 64 L C 2.051 178.675 176.870 -0.409 0.000 1.089 64 L CA 1.309 55.813 54.840 -0.560 0.000 0.757 64 L CB -0.345 41.343 42.059 -0.617 0.000 0.899 64 L HN 0.322 nan 8.230 nan 0.000 0.434 65 E N -0.352 119.723 120.200 -0.207 0.000 2.072 65 E HA -0.186 4.164 4.350 0.000 0.000 0.191 65 E C 2.098 178.661 176.600 -0.062 0.000 0.985 65 E CA 1.213 57.579 56.400 -0.057 0.000 0.801 65 E CB -0.136 29.554 29.700 -0.016 0.000 0.750 65 E HN 0.516 nan 8.360 nan 0.000 0.452 66 M N -0.094 119.484 119.600 -0.036 0.000 2.619 66 M HA -0.069 4.411 4.480 0.000 0.000 0.251 66 M C 0.219 176.416 176.300 -0.171 0.000 1.106 66 M CA 0.838 56.115 55.300 -0.039 0.000 1.086 66 M CB 0.063 32.680 32.600 0.028 0.000 1.465 66 M HN 0.007 nan 8.290 nan 0.000 0.506 67 H N -0.441 118.482 119.070 -0.246 0.000 2.587 67 H HA 0.252 4.808 4.556 0.000 0.000 0.245 67 H C -0.317 174.712 175.328 -0.498 0.000 1.238 67 H CA -0.362 55.519 56.048 -0.277 0.000 0.963 67 H CB -0.135 29.506 29.762 -0.202 0.000 1.904 67 H HN 0.203 nan 8.280 nan 0.000 0.584 68 Q N -0.094 119.484 119.800 -0.369 0.000 2.436 68 Q HA -0.271 4.069 4.340 0.000 0.000 0.264 68 Q C 1.179 176.759 176.000 -0.700 0.000 1.093 68 Q CA 0.835 56.381 55.803 -0.428 0.000 0.994 68 Q CB -1.759 26.685 28.738 -0.491 0.000 1.434 68 Q HN 0.868 nan 8.270 nan 0.000 0.520 69 G N -0.099 108.091 108.800 -1.017 0.000 2.153 69 G HA2 -0.312 3.648 3.960 0.000 0.000 0.252 69 G HA3 -0.312 3.648 3.960 0.000 0.000 0.252 69 G C -0.174 174.506 174.900 -0.367 0.000 0.994 69 G CA 0.384 44.843 45.100 -1.069 0.000 0.698 69 G HN 0.576 nan 8.290 nan 0.000 0.521 70 H N 0.590 119.541 119.070 -0.199 0.000 3.086 70 H HA 0.178 4.734 4.556 0.000 0.000 0.265 70 H C 1.622 176.902 175.328 -0.080 0.000 1.092 70 H CA -0.176 55.822 56.048 -0.084 0.000 1.487 70 H CB 0.823 30.567 29.762 -0.030 0.000 1.514 70 H HN 0.153 nan 8.280 nan 0.000 0.497 71 L N 4.115 125.402 121.223 0.107 0.000 1.971 71 L HA -0.215 4.125 4.340 0.000 0.000 0.215 71 L C 2.051 179.017 176.870 0.160 0.000 1.072 71 L CA 1.587 56.524 54.840 0.163 0.000 0.758 71 L CB -0.451 41.711 42.059 0.172 0.000 0.889 71 L HN 0.498 nan 8.230 nan 0.000 0.433 72 L N 0.438 121.723 121.223 0.103 0.000 1.989 72 L HA -0.284 4.056 4.340 0.000 0.000 0.211 72 L C 2.668 179.570 176.870 0.054 0.000 1.071 72 L CA 2.246 57.129 54.840 0.071 0.000 0.749 72 L CB -0.872 41.206 42.059 0.032 0.000 0.890 72 L HN 0.419 nan 8.230 nan 0.000 0.431 73 K N -0.784 119.641 120.400 0.042 0.000 2.026 73 K HA -0.157 4.163 4.320 0.000 0.000 0.208 73 K C 2.076 178.612 176.600 -0.107 0.000 1.048 73 K CA 1.788 58.079 56.287 0.007 0.000 0.929 73 K CB 0.050 32.602 32.500 0.087 0.000 0.713 73 K HN 0.221 nan 8.250 nan 0.000 0.439 74 S N 0.596 116.197 115.700 -0.165 0.000 2.370 74 S HA -0.192 4.278 4.470 0.000 0.000 0.226 74 S C 1.999 176.552 174.600 -0.078 0.000 1.033 74 S CA 1.241 59.237 58.200 -0.340 0.000 1.011 74 S CB -0.392 62.507 63.200 -0.502 0.000 0.852 74 S HN 0.547 nan 8.310 nan 0.000 0.457 75 A N 1.285 124.215 122.820 0.185 0.000 1.865 75 A HA -0.100 4.220 4.320 0.000 0.000 0.217 75 A C 2.372 180.033 177.584 0.128 0.000 1.191 75 A CA 1.890 54.097 52.037 0.283 0.000 0.623 75 A CB -1.141 17.989 19.000 0.216 0.000 0.826 75 A HN 0.341 nan 8.150 nan 0.000 0.444 76 V N 0.242 120.193 119.914 0.062 0.000 2.287 76 V HA -0.253 3.867 4.120 0.000 0.000 0.248 76 V C 2.610 178.715 176.094 0.018 0.000 1.053 76 V CA 2.235 64.559 62.300 0.040 0.000 1.027 76 V CB -0.830 31.006 31.823 0.022 0.000 0.646 76 V HN 0.514 nan 8.190 nan 0.000 0.447 77 E N -0.258 119.910 120.200 -0.055 0.000 2.118 77 E HA -0.219 4.131 4.350 0.000 0.000 0.195 77 E C 2.062 178.634 176.600 -0.048 0.000 0.992 77 E CA 1.234 57.581 56.400 -0.089 0.000 0.804 77 E CB -0.385 29.150 29.700 -0.275 0.000 0.741 77 E HN 0.460 nan 8.360 nan 0.000 0.458 78 L N 0.605 121.821 121.223 -0.011 0.000 2.044 78 L HA 0.021 4.361 4.340 0.000 0.000 0.205 78 L C 2.172 179.141 176.870 0.164 0.000 1.075 78 L CA 2.068 56.938 54.840 0.051 0.000 0.747 78 L CB -1.107 41.051 42.059 0.164 0.000 0.903 78 L HN 0.015 nan 8.230 nan 0.000 0.435 79 A N -0.368 122.586 122.820 0.223 0.000 1.908 79 A HA -0.270 4.051 4.320 0.000 0.000 0.218 79 A C 2.279 180.008 177.584 0.243 0.000 1.181 79 A CA 2.039 54.258 52.037 0.303 0.000 0.627 79 A CB -0.631 18.473 19.000 0.173 0.000 0.818 79 A HN 0.514 nan 8.150 nan 0.000 0.445 80 K N -0.320 120.150 120.400 0.118 0.000 2.442 80 K HA -0.113 4.207 4.320 0.000 0.000 0.199 80 K C 0.196 176.818 176.600 0.037 0.000 1.044 80 K CA 1.078 57.409 56.287 0.074 0.000 0.941 80 K CB -0.091 32.431 32.500 0.036 0.000 0.759 80 K HN 0.355 nan 8.250 nan 0.000 0.472 81 D N -1.268 119.121 120.400 -0.018 0.000 2.325 81 D HA -0.028 4.612 4.640 0.000 0.000 0.225 81 D C 0.650 176.798 176.300 -0.253 0.000 1.096 81 D CA 0.350 54.247 54.000 -0.170 0.000 0.844 81 D CB 0.184 40.800 40.800 -0.306 0.000 0.925 81 D HN 0.277 nan 8.370 nan 0.000 0.513 82 W N -0.236 121.066 121.300 0.004 0.000 3.520 82 W HA 0.141 4.801 4.660 0.000 0.000 0.223 82 W C 0.700 177.220 176.519 0.002 0.000 1.110 82 W CA -0.257 57.090 57.345 0.004 0.000 1.552 82 W CB 0.108 29.570 29.460 0.005 0.000 0.775 82 W HN -0.152 nan 8.180 nan 0.000 0.794 83 R N 1.497 122.138 120.500 0.236 0.000 4.054 83 R HA 0.075 4.415 4.340 0.000 0.000 0.227 83 R C 0.334 176.682 176.300 0.081 0.000 1.902 83 R CA 0.620 56.800 56.100 0.133 0.000 1.590 83 R CB -0.640 29.723 30.300 0.105 0.000 1.245 83 R HN -0.050 nan 8.270 nan 0.000 0.647 84 T N -5.604 108.993 114.554 0.072 0.000 2.654 84 T HA 0.263 4.613 4.350 0.000 0.000 0.289 84 T C 0.391 175.112 174.700 0.034 0.000 1.062 84 T CA -0.949 61.174 62.100 0.038 0.000 1.041 84 T CB 1.063 69.941 68.868 0.016 0.000 1.417 84 T HN -0.096 nan 8.240 nan 0.000 0.510 85 D N 0.560 120.972 120.400 0.020 0.000 2.077 85 D HA -0.021 4.619 4.640 0.000 0.000 0.193 85 D C 0.705 177.014 176.300 0.016 0.000 0.989 85 D CA 1.014 55.025 54.000 0.017 0.000 0.831 85 D CB -0.070 40.736 40.800 0.009 0.000 0.979 85 D HN 0.224 nan 8.370 nan 0.000 0.449 86 R N 1.593 122.096 120.500 0.004 0.000 2.429 86 R HA 0.479 4.819 4.340 0.000 0.000 0.302 86 R C -0.121 176.174 176.300 -0.008 0.000 1.268 86 R CA -0.335 55.763 56.100 -0.003 0.000 1.090 86 R CB -0.340 29.949 30.300 -0.017 0.000 1.102 86 R HN 0.142 nan 8.270 nan 0.000 0.522 87 A N 2.691 125.523 122.820 0.021 0.000 2.567 87 A HA -0.077 4.243 4.320 0.000 0.000 0.236 87 A C 1.321 178.891 177.584 -0.023 0.000 1.088 87 A CA 0.106 52.172 52.037 0.050 0.000 0.776 87 A CB 0.337 19.395 19.000 0.097 0.000 1.033 87 A HN 0.832 nan 8.150 nan 0.000 0.513 88 L N -0.445 120.735 121.223 -0.073 0.000 2.425 88 L HA 0.330 4.670 4.340 0.000 0.000 0.215 88 L C 0.921 177.774 176.870 -0.029 0.000 1.065 88 L CA 0.841 55.529 54.840 -0.253 0.000 0.842 88 L CB 0.024 41.545 42.059 -0.896 0.000 1.033 88 L HN 0.954 nan 8.230 nan 0.000 0.474 89 R N 0.526 121.153 120.500 0.212 0.000 7.848 89 R HA -0.061 4.279 4.340 0.000 0.000 0.262 89 R C -0.820 175.756 176.300 0.461 0.000 0.798 89 R CA 0.519 56.770 56.100 0.251 0.000 1.929 89 R CB -0.918 29.469 30.300 0.145 0.000 1.273 89 R HN -0.034 nan 8.270 nan 0.000 0.938 90 K N 4.970 125.540 120.400 0.284 0.000 2.484 90 K HA 0.341 4.661 4.320 0.000 0.000 0.280 90 K C -0.022 176.644 176.600 0.111 0.000 1.013 90 K CA 0.572 56.936 56.287 0.129 0.000 1.029 90 K CB 0.267 32.777 32.500 0.017 0.000 0.902 90 K HN 0.381 nan 8.250 nan 0.000 0.481 91 L N 2.145 123.393 121.223 0.042 0.000 2.322 91 L HA 0.298 4.638 4.340 0.000 0.000 0.281 91 L C 0.753 177.604 176.870 -0.031 0.000 1.014 91 L CA -0.660 54.215 54.840 0.058 0.000 0.815 91 L CB 2.155 44.301 42.059 0.145 0.000 1.247 91 L HN 0.849 nan 8.230 nan 0.000 0.421 92 E N 3.697 123.893 120.200 -0.006 0.000 1.852 92 E HA 0.448 4.798 4.350 0.000 0.000 0.276 92 E C -0.929 175.663 176.600 -0.014 0.000 1.163 92 E CA -0.172 56.212 56.400 -0.026 0.000 1.117 92 E CB 0.357 30.047 29.700 -0.016 0.000 1.124 92 E HN 0.656 nan 8.360 nan 0.000 0.458 93 A N 3.832 126.634 122.820 -0.030 0.000 2.583 93 A HA 0.488 4.808 4.320 0.000 0.000 0.298 93 A C -1.012 176.555 177.584 -0.028 0.000 1.055 93 A CA -0.734 51.301 52.037 -0.004 0.000 0.714 93 A CB 1.214 20.235 19.000 0.034 0.000 1.277 93 A HN 0.418 nan 8.150 nan 0.000 0.406 94 M N 1.789 121.383 119.600 -0.010 0.000 2.664 94 M HA 0.665 5.145 4.480 0.000 0.000 0.314 94 M C -1.023 175.284 176.300 0.011 0.000 1.200 94 M CA -0.552 54.730 55.300 -0.030 0.000 0.916 94 M CB 1.974 34.545 32.600 -0.049 0.000 1.717 94 M HN 0.613 nan 8.290 nan 0.000 0.470 95 L N 1.835 123.043 121.223 -0.025 0.000 2.354 95 L HA 0.663 5.003 4.340 0.000 0.000 0.264 95 L C -1.146 175.679 176.870 -0.075 0.000 1.008 95 L CA -0.831 53.999 54.840 -0.015 0.000 0.819 95 L CB 2.656 44.674 42.059 -0.068 0.000 1.339 95 L HN 0.634 nan 8.230 nan 0.000 0.420 96 I N 2.961 123.493 120.570 -0.063 0.000 2.410 96 I HA 0.383 4.553 4.170 0.000 0.000 0.286 96 I C -0.552 175.511 176.117 -0.090 0.000 1.009 96 I CA -0.778 60.472 61.300 -0.082 0.000 1.111 96 I CB 1.994 39.955 38.000 -0.066 0.000 1.262 96 I HN 0.255 nan 8.210 nan 0.000 0.443 97 V N 3.250 123.080 119.914 -0.140 0.000 2.769 97 V HA 1.038 5.158 4.120 0.000 0.000 0.312 97 V C -0.379 175.693 176.094 -0.036 0.000 1.061 97 V CA -0.439 61.786 62.300 -0.125 0.000 0.931 97 V CB 1.684 33.275 31.823 -0.387 0.000 1.010 97 V HN 0.810 nan 8.190 nan 0.000 0.433 98 A N 3.017 125.855 122.820 0.031 0.000 2.589 98 A HA 0.852 5.172 4.320 0.000 0.000 0.296 98 A C -1.336 176.298 177.584 0.084 0.000 1.062 98 A CA -0.150 51.916 52.037 0.048 0.000 0.686 98 A CB 1.874 20.888 19.000 0.024 0.000 1.282 98 A HN 1.341 nan 8.150 nan 0.000 0.404 99 D N 0.438 120.889 120.400 0.085 0.000 2.714 99 D HA 0.613 5.253 4.640 0.000 0.000 0.278 99 D C 1.008 177.352 176.300 0.073 0.000 1.102 99 D CA 0.266 54.324 54.000 0.096 0.000 1.108 99 D CB 0.274 41.146 40.800 0.119 0.000 1.444 99 D HN 0.629 nan 8.370 nan 0.000 0.568 100 E N -0.284 119.961 120.200 0.074 0.000 2.086 100 E HA -0.265 4.085 4.350 0.000 0.000 0.205 100 E C 2.087 178.716 176.600 0.048 0.000 1.027 100 E CA 3.825 60.260 56.400 0.058 0.000 0.830 100 E CB -1.551 28.185 29.700 0.060 0.000 0.751 100 E HN 0.773 nan 8.360 nan 0.000 0.456 101 K N 0.147 120.578 120.400 0.051 0.000 2.021 101 K HA 0.126 4.447 4.320 0.000 0.000 0.205 101 K C 1.458 178.077 176.600 0.033 0.000 1.047 101 K CA 1.257 57.567 56.287 0.039 0.000 0.943 101 K CB 0.211 32.734 32.500 0.038 0.000 0.725 101 K HN 0.431 nan 8.250 nan 0.000 0.439 102 E N -0.430 119.794 120.200 0.040 0.000 2.281 102 E HA 0.564 4.914 4.350 0.000 0.000 0.262 102 E C -1.252 175.366 176.600 0.029 0.000 0.933 102 E CA -0.721 55.698 56.400 0.032 0.000 0.809 102 E CB 2.064 31.785 29.700 0.035 0.000 1.242 102 E HN 0.230 nan 8.360 nan 0.000 0.418 103 S N 0.923 116.631 115.700 0.013 0.000 2.521 103 S HA 0.670 5.140 4.470 0.000 0.000 0.295 103 S C -1.067 173.527 174.600 -0.011 0.000 1.098 103 S CA -0.562 57.638 58.200 -0.001 0.000 0.999 103 S CB 1.036 64.232 63.200 -0.008 0.000 1.034 103 S HN 0.239 nan 8.310 nan 0.000 0.483 104 L N 2.533 123.738 121.223 -0.031 0.000 2.469 104 L HA 0.660 5.000 4.340 0.000 0.000 0.256 104 L C -1.229 175.595 176.870 -0.077 0.000 1.006 104 L CA -0.501 54.312 54.840 -0.045 0.000 0.832 104 L CB 2.021 44.056 42.059 -0.039 0.000 1.421 104 L HN 0.747 nan 8.230 nan 0.000 0.410 105 I N 2.936 123.462 120.570 -0.073 0.000 2.439 105 I HA 0.555 4.725 4.170 0.000 0.000 0.285 105 I C -1.378 174.686 176.117 -0.089 0.000 1.021 105 I CA -0.338 60.911 61.300 -0.086 0.000 1.091 105 I CB 1.045 39.005 38.000 -0.068 0.000 1.242 105 I HN 0.472 nan 8.210 nan 0.000 0.439 106 I N 6.661 127.162 120.570 -0.116 0.000 2.441 106 I HA 0.420 4.590 4.170 0.000 0.000 0.295 106 I C 0.292 176.347 176.117 -0.103 0.000 0.994 106 I CA -0.433 60.807 61.300 -0.100 0.000 1.144 106 I CB 2.275 40.200 38.000 -0.124 0.000 1.314 106 I HN 0.577 nan 8.210 nan 0.000 0.445 107 T N 0.769 115.243 114.554 -0.133 0.000 2.940 107 T HA 0.428 4.778 4.350 0.000 0.000 0.288 107 T C 0.879 175.351 174.700 -0.381 0.000 1.045 107 T CA -0.540 61.443 62.100 -0.196 0.000 1.018 107 T CB 1.750 70.502 68.868 -0.193 0.000 1.151 107 T HN 0.702 nan 8.240 nan 0.000 0.529 108 G N 0.108 108.659 108.800 -0.415 0.000 3.061 108 G HA2 0.218 4.178 3.960 0.000 0.000 0.208 108 G HA3 0.218 4.178 3.960 0.000 0.000 0.208 108 G C 1.033 175.204 174.900 -1.215 0.000 1.175 108 G CA 0.384 45.086 45.100 -0.665 0.000 0.812 108 G HN 0.963 nan 8.290 nan 0.000 0.523 109 I N -3.917 115.981 120.570 -1.120 0.000 4.102 109 I HA 0.484 4.654 4.170 0.000 0.000 0.325 109 I C 0.734 176.316 176.117 -0.893 0.000 1.471 109 I CA -0.247 60.416 61.300 -1.061 0.000 1.133 109 I CB 0.186 37.915 38.000 -0.452 0.000 1.184 109 I HN 0.040 nan 8.210 nan 0.000 0.451 110 G N 3.537 111.771 108.800 -0.944 0.000 3.273 110 G HA2 -0.030 3.930 3.960 0.000 0.000 0.325 110 G HA3 -0.030 3.930 3.960 0.000 0.000 0.325 110 G C -1.063 173.803 174.900 -0.056 0.000 0.960 110 G CA 0.117 45.128 45.100 -0.148 0.000 0.808 110 G HN 0.947 nan 8.290 nan 0.000 0.387 111 D N -1.303 119.070 120.400 -0.044 0.000 2.205 111 D HA 0.392 5.032 4.640 0.000 0.000 0.168 111 D C -0.207 176.077 176.300 -0.027 0.000 1.167 111 D CA -0.050 53.934 54.000 -0.027 0.000 0.834 111 D CB 0.317 41.081 40.800 -0.059 0.000 2.599 111 D HN 1.508 nan 8.370 nan 0.000 0.497 112 V N -0.370 119.544 119.914 -0.000 0.000 2.481 112 V HA 0.898 5.018 4.120 0.000 0.000 0.286 112 V C -0.587 175.497 176.094 -0.017 0.000 1.042 112 V CA -0.441 61.856 62.300 -0.006 0.000 0.928 112 V CB 1.562 33.397 31.823 0.020 0.000 0.986 112 V HN 0.493 nan 8.190 nan 0.000 0.462 113 V N 5.269 125.165 119.914 -0.029 0.000 2.604 113 V HA 0.504 4.624 4.120 0.000 0.000 0.305 113 V C -0.055 176.023 176.094 -0.026 0.000 1.043 113 V CA -0.545 61.738 62.300 -0.029 0.000 0.888 113 V CB 1.519 33.319 31.823 -0.039 0.000 0.995 113 V HN 1.046 nan 8.190 nan 0.000 0.429 114 Q N 3.645 123.433 119.800 -0.019 0.000 2.214 114 Q HA 0.469 4.809 4.340 0.000 0.000 0.251 114 Q C -2.358 173.630 176.000 -0.020 0.000 0.936 114 Q CA -1.658 54.134 55.803 -0.017 0.000 0.894 114 Q CB 1.584 30.316 28.738 -0.010 0.000 1.252 114 Q HN 0.509 nan 8.270 nan 0.000 0.448 115 P HA 0.017 nan 4.420 nan 0.000 0.274 115 P C -0.608 176.681 177.300 -0.017 0.000 1.260 115 P CA -0.213 62.875 63.100 -0.022 0.000 0.793 115 P CB 0.648 32.336 31.700 -0.020 0.000 1.048 116 E N -0.393 119.796 120.200 -0.018 0.000 2.385 116 E HA 0.180 4.530 4.350 0.000 0.000 0.254 116 E C 1.893 178.485 176.600 -0.012 0.000 1.228 116 E CA -0.040 56.352 56.400 -0.015 0.000 0.956 116 E CB 0.158 29.849 29.700 -0.015 0.000 1.116 116 E HN 0.488 nan 8.360 nan 0.000 0.507 117 E N 1.222 121.416 120.200 -0.010 0.000 2.113 117 E HA -0.331 4.019 4.350 0.000 0.000 0.210 117 E C 1.374 177.970 176.600 -0.008 0.000 1.040 117 E CA 2.559 58.955 56.400 -0.007 0.000 0.847 117 E CB -1.479 28.217 29.700 -0.006 0.000 0.755 117 E HN 0.758 nan 8.360 nan 0.000 0.459 118 D N -1.360 119.035 120.400 -0.009 0.000 2.393 118 D HA -0.080 4.560 4.640 0.000 0.000 0.220 118 D C 1.088 177.381 176.300 -0.011 0.000 0.974 118 D CA 1.090 55.084 54.000 -0.010 0.000 0.931 118 D CB -0.145 40.649 40.800 -0.011 0.000 0.889 118 D HN 0.358 nan 8.370 nan 0.000 0.512 119 Q N -1.233 118.560 119.800 -0.012 0.000 2.481 119 Q HA -0.154 4.186 4.340 0.000 0.000 0.272 119 Q C -1.127 174.862 176.000 -0.018 0.000 1.157 119 Q CA 0.572 56.368 55.803 -0.013 0.000 0.935 119 Q CB -1.630 27.103 28.738 -0.008 0.000 1.338 119 Q HN 0.680 nan 8.270 nan 0.000 0.494 120 I N 0.589 121.145 120.570 -0.023 0.000 2.441 120 I HA 0.486 4.656 4.170 0.000 0.000 0.295 120 I C 0.058 176.153 176.117 -0.036 0.000 0.994 120 I CA -0.869 60.413 61.300 -0.030 0.000 1.144 120 I CB 1.292 39.274 38.000 -0.029 0.000 1.314 120 I HN 0.017 nan 8.210 nan 0.000 0.445 121 L N 5.588 126.785 121.223 -0.043 0.000 2.431 121 L HA 0.880 5.220 4.340 0.000 0.000 0.266 121 L C -0.636 176.199 176.870 -0.058 0.000 0.978 121 L CA -0.552 54.258 54.840 -0.049 0.000 0.822 121 L CB 2.164 44.193 42.059 -0.049 0.000 1.310 121 L HN 0.721 nan 8.230 nan 0.000 0.409 122 A N 3.571 126.353 122.820 -0.062 0.000 2.574 122 A HA 0.939 5.259 4.320 0.000 0.000 0.297 122 A C -1.179 176.362 177.584 -0.072 0.000 1.062 122 A CA -0.469 51.526 52.037 -0.069 0.000 0.686 122 A CB 2.003 20.960 19.000 -0.070 0.000 1.285 122 A HN 0.718 nan 8.150 nan 0.000 0.403 123 I N -1.811 118.716 120.570 -0.071 0.000 3.279 123 I HA 0.971 5.141 4.170 0.000 0.000 0.315 123 I C 0.226 176.305 176.117 -0.062 0.000 1.187 123 I CA -0.567 60.692 61.300 -0.068 0.000 0.953 123 I CB 2.027 39.992 38.000 -0.058 0.000 1.279 123 I HN 2.117 nan 8.210 nan 0.000 0.465 124 G N 1.691 110.457 108.800 -0.056 0.000 2.612 124 G HA2 -0.090 3.870 3.960 0.000 0.000 0.686 124 G HA3 -0.090 3.870 3.960 0.000 0.000 0.686 124 G C 0.243 175.117 174.900 -0.044 0.000 1.274 124 G CA -0.100 44.976 45.100 -0.039 0.000 0.849 124 G HN 1.425 nan 8.290 nan 0.000 0.595 125 S N -0.778 114.919 115.700 -0.005 0.000 2.374 125 S HA 0.019 4.489 4.470 0.000 0.000 0.227 125 S C 2.201 176.793 174.600 -0.013 0.000 1.037 125 S CA 2.198 60.414 58.200 0.027 0.000 1.024 125 S CB -0.271 63.017 63.200 0.147 0.000 0.861 125 S HN 2.204 nan 8.310 nan 0.000 0.456 126 G N 0.396 109.221 108.800 0.042 0.000 3.440 126 G HA2 0.484 4.444 3.960 0.000 0.000 0.263 126 G HA3 0.484 4.444 3.960 0.000 0.000 0.263 126 G C 0.900 175.745 174.900 -0.091 0.000 1.236 126 G CA 0.094 45.229 45.100 0.058 0.000 0.927 126 G HN 0.557 nan 8.290 nan 0.000 0.530 127 G N 1.684 110.381 108.800 -0.173 0.000 2.484 127 G HA2 -0.243 3.717 3.960 0.000 0.000 0.215 127 G HA3 -0.243 3.717 3.960 0.000 0.000 0.215 127 G C 1.654 176.442 174.900 -0.186 0.000 1.219 127 G CA 0.718 45.728 45.100 -0.149 0.000 0.791 127 G HN 0.411 nan 8.290 nan 0.000 0.550 128 N N 0.166 118.679 118.700 -0.311 0.000 2.205 128 N HA -0.110 4.630 4.740 0.000 0.000 0.186 128 N C 1.905 177.323 175.510 -0.153 0.000 1.015 128 N CA 1.081 53.977 53.050 -0.257 0.000 0.862 128 N CB -0.424 37.883 38.487 -0.300 0.000 0.986 128 N HN 0.603 nan 8.380 nan 0.000 0.429 129 Y N 1.409 121.706 120.300 -0.005 0.000 2.070 129 Y HA -0.190 4.360 4.550 0.000 0.000 0.279 129 Y C 2.721 178.610 175.900 -0.018 0.000 1.134 129 Y CA 0.842 58.938 58.100 -0.006 0.000 1.113 129 Y CB -0.442 38.020 38.460 0.003 0.000 0.981 129 Y HN 0.035 nan 8.280 nan 0.000 0.487 130 A N 0.163 123.051 122.820 0.113 0.000 1.948 130 A HA -0.248 4.072 4.320 0.000 0.000 0.220 130 A C 2.151 179.732 177.584 -0.005 0.000 1.177 130 A CA 1.929 53.981 52.037 0.024 0.000 0.636 130 A CB -1.047 17.939 19.000 -0.024 0.000 0.815 130 A HN 0.493 nan 8.150 nan 0.000 0.449 131 L N -0.222 120.990 121.223 -0.018 0.000 2.017 131 L HA -0.092 4.248 4.340 0.000 0.000 0.208 131 L C 2.525 179.391 176.870 -0.007 0.000 1.073 131 L CA 2.657 57.481 54.840 -0.027 0.000 0.745 131 L CB -0.820 41.211 42.059 -0.046 0.000 0.894 131 L HN 0.279 nan 8.230 nan 0.000 0.432 132 S N -0.006 115.704 115.700 0.017 0.000 2.348 132 S HA -0.176 4.294 4.470 0.000 0.000 0.221 132 S C 2.103 176.718 174.600 0.024 0.000 1.033 132 S CA 1.254 59.472 58.200 0.030 0.000 1.010 132 S CB -0.778 62.462 63.200 0.067 0.000 0.891 132 S HN 0.690 nan 8.310 nan 0.000 0.442 133 A N 1.737 124.576 122.820 0.032 0.000 1.883 133 A HA -0.028 4.292 4.320 0.000 0.000 0.217 133 A C 2.384 179.968 177.584 -0.001 0.000 1.186 133 A CA 2.017 54.064 52.037 0.016 0.000 0.624 133 A CB -1.284 17.725 19.000 0.016 0.000 0.822 133 A HN 0.541 nan 8.150 nan 0.000 0.444 134 A N -0.416 122.397 122.820 -0.011 0.000 1.883 134 A HA -0.195 4.125 4.320 0.000 0.000 0.217 134 A C 2.260 179.836 177.584 -0.015 0.000 1.186 134 A CA 1.582 53.605 52.037 -0.022 0.000 0.624 134 A CB -0.522 18.457 19.000 -0.034 0.000 0.822 134 A HN 0.543 nan 8.150 nan 0.000 0.444 135 R N -0.593 119.901 120.500 -0.010 0.000 2.096 135 R HA -0.106 4.234 4.340 0.000 0.000 0.235 135 R C 2.504 178.802 176.300 -0.004 0.000 1.127 135 R CA 1.198 57.294 56.100 -0.008 0.000 0.968 135 R CB -0.581 29.715 30.300 -0.006 0.000 0.861 135 R HN 0.539 nan 8.270 nan 0.000 0.440 136 A N 1.401 124.221 122.820 -0.001 0.000 1.865 136 A HA -0.169 4.151 4.320 0.000 0.000 0.217 136 A C 2.101 179.684 177.584 -0.001 0.000 1.191 136 A CA 1.290 53.327 52.037 0.001 0.000 0.623 136 A CB -0.483 18.519 19.000 0.004 0.000 0.826 136 A HN 0.090 nan 8.150 nan 0.000 0.444 137 L N -0.422 120.800 121.223 -0.003 0.000 2.083 137 L HA -0.121 4.219 4.340 0.000 0.000 0.209 137 L C 2.543 179.411 176.870 -0.003 0.000 1.083 137 L CA 1.301 56.139 54.840 -0.003 0.000 0.752 137 L CB -0.866 41.189 42.059 -0.006 0.000 0.899 137 L HN 0.203 nan 8.230 nan 0.000 0.433 138 V N -0.719 119.192 119.914 -0.006 0.000 2.427 138 V HA -0.229 3.891 4.120 0.000 0.000 0.248 138 V C 2.215 178.307 176.094 -0.003 0.000 1.051 138 V CA 1.490 63.787 62.300 -0.005 0.000 1.048 138 V CB -0.459 31.360 31.823 -0.008 0.000 0.666 138 V HN 0.498 nan 8.190 nan 0.000 0.456 139 E N -0.033 120.166 120.200 -0.003 0.000 2.371 139 E HA 0.000 4.350 4.350 0.000 0.000 0.194 139 E C 0.937 177.537 176.600 -0.000 0.000 1.012 139 E CA 0.426 56.825 56.400 -0.001 0.000 0.860 139 E CB 0.068 29.767 29.700 -0.002 0.000 0.811 139 E HN 0.563 nan 8.360 nan 0.000 0.502 140 N N 0.454 119.154 118.700 0.000 0.000 2.194 140 N HA 0.033 4.773 4.740 0.000 0.000 0.231 140 N C -0.233 175.278 175.510 0.002 0.000 1.247 140 N CA 0.336 53.387 53.050 0.001 0.000 0.884 140 N CB 1.589 40.077 38.487 0.001 0.000 1.146 140 N HN 0.097 nan 8.380 nan 0.000 0.516 141 T N -2.531 112.024 114.554 0.002 0.000 2.762 141 T HA 0.324 4.674 4.350 0.000 0.000 0.301 141 T C -0.478 174.225 174.700 0.004 0.000 1.299 141 T CA -0.451 61.651 62.100 0.003 0.000 1.005 141 T CB 2.079 70.949 68.868 0.004 0.000 1.377 141 T HN -0.285 nan 8.240 nan 0.000 0.504 142 E N 0.658 120.861 120.200 0.005 0.000 2.501 142 E HA 0.323 4.673 4.350 0.000 0.000 0.200 142 E C 0.428 177.033 176.600 0.008 0.000 1.016 142 E CA -0.258 56.146 56.400 0.006 0.000 0.921 142 E CB -0.072 29.631 29.700 0.005 0.000 1.034 142 E HN 0.563 nan 8.360 nan 0.000 0.468 143 L N 2.083 123.312 121.223 0.009 0.000 2.529 143 L HA -0.070 4.270 4.340 0.000 0.000 0.287 143 L C 1.212 178.093 176.870 0.018 0.000 1.241 143 L CA 0.194 55.042 54.840 0.014 0.000 0.857 143 L CB 0.162 42.229 42.059 0.014 0.000 1.113 143 L HN 0.062 nan 8.230 nan 0.000 0.504 144 S N 2.167 117.884 115.700 0.027 0.000 2.608 144 S HA 0.292 4.762 4.470 0.000 0.000 0.261 144 S C 1.119 175.745 174.600 0.044 0.000 1.314 144 S CA -0.205 58.017 58.200 0.036 0.000 0.992 144 S CB 1.432 64.659 63.200 0.046 0.000 0.935 144 S HN 0.698 nan 8.310 nan 0.000 0.564 145 A N 0.822 123.669 122.820 0.045 0.000 1.865 145 A HA -0.139 4.181 4.320 0.000 0.000 0.217 145 A C 2.126 179.731 177.584 0.036 0.000 1.191 145 A CA 2.288 54.342 52.037 0.028 0.000 0.623 145 A CB -1.987 17.029 19.000 0.026 0.000 0.826 145 A HN 1.135 nan 8.150 nan 0.000 0.444 146 H N -0.135 118.923 119.070 -0.019 0.000 2.319 146 H HA -0.175 4.381 4.556 0.000 0.000 0.297 146 H C 2.065 177.374 175.328 -0.031 0.000 1.097 146 H CA 2.259 58.293 56.048 -0.024 0.000 1.285 146 H CB -0.049 29.706 29.762 -0.011 0.000 1.368 146 H HN 0.666 nan 8.280 nan 0.000 0.495 147 E N 0.289 120.603 120.200 0.189 0.000 2.038 147 E HA -0.182 4.168 4.350 0.000 0.000 0.195 147 E C 2.413 179.022 176.600 0.015 0.000 1.000 147 E CA 1.482 57.951 56.400 0.114 0.000 0.803 147 E CB -0.099 29.648 29.700 0.077 0.000 0.750 147 E HN 0.577 nan 8.360 nan 0.000 0.448 148 I N 1.150 121.718 120.570 -0.004 0.000 2.248 148 I HA -0.271 3.899 4.170 0.000 0.000 0.248 148 I C 2.442 178.508 176.117 -0.085 0.000 1.107 148 I CA 0.857 62.136 61.300 -0.035 0.000 1.373 148 I CB -0.450 37.534 38.000 -0.028 0.000 1.055 148 I HN 0.009 nan 8.210 nan 0.000 0.418 149 V N 1.184 121.021 119.914 -0.128 0.000 2.237 149 V HA -0.294 3.826 4.120 0.000 0.000 0.245 149 V C 2.617 178.540 176.094 -0.284 0.000 1.046 149 V CA 2.360 64.535 62.300 -0.209 0.000 1.007 149 V CB -0.663 31.003 31.823 -0.263 0.000 0.638 149 V HN 0.483 nan 8.190 nan 0.000 0.445 150 E N 0.790 120.821 120.200 -0.282 0.000 2.086 150 E HA -0.305 4.045 4.350 0.000 0.000 0.200 150 E C 2.046 178.526 176.600 -0.200 0.000 1.012 150 E CA 2.227 58.466 56.400 -0.269 0.000 0.812 150 E CB -0.364 29.299 29.700 -0.063 0.000 0.743 150 E HN 0.500 nan 8.360 nan 0.000 0.453 151 K N -0.151 120.192 120.400 -0.095 0.000 1.985 151 K HA -0.037 4.283 4.320 0.000 0.000 0.210 151 K C 2.402 178.962 176.600 -0.066 0.000 1.047 151 K CA 1.737 57.998 56.287 -0.043 0.000 0.932 151 K CB -0.308 32.183 32.500 -0.015 0.000 0.716 151 K HN 0.074 nan 8.250 nan 0.000 0.439 152 S N 1.129 116.775 115.700 -0.090 0.000 2.370 152 S HA -0.163 4.307 4.470 0.000 0.000 0.226 152 S C 1.857 176.397 174.600 -0.100 0.000 1.033 152 S CA 1.198 59.354 58.200 -0.072 0.000 1.011 152 S CB -0.360 62.796 63.200 -0.073 0.000 0.852 152 S HN 0.189 nan 8.310 nan 0.000 0.457 153 L N 0.868 121.936 121.223 -0.258 0.000 2.013 153 L HA -0.218 4.122 4.340 0.000 0.000 0.212 153 L C 2.831 179.658 176.870 -0.071 0.000 1.073 153 L CA 1.681 56.291 54.840 -0.382 0.000 0.753 153 L CB -0.387 40.965 42.059 -1.178 0.000 0.890 153 L HN 0.285 nan 8.230 nan 0.000 0.432 154 R N 0.405 120.941 120.500 0.059 0.000 2.066 154 R HA -0.155 4.185 4.340 0.000 0.000 0.232 154 R C 2.320 178.709 176.300 0.147 0.000 1.131 154 R CA 1.464 57.764 56.100 0.334 0.000 0.955 154 R CB -0.259 30.222 30.300 0.301 0.000 0.851 154 R HN 0.289 nan 8.270 nan 0.000 0.432 155 I N 0.717 121.330 120.570 0.071 0.000 2.315 155 I HA -0.300 3.870 4.170 0.000 0.000 0.251 155 I C 2.339 178.479 176.117 0.038 0.000 1.125 155 I CA 1.411 62.734 61.300 0.038 0.000 1.392 155 I CB -0.281 37.733 38.000 0.023 0.000 1.065 155 I HN 0.350 nan 8.210 nan 0.000 0.424 156 A N 0.437 123.307 122.820 0.083 0.000 1.943 156 A HA 0.089 4.409 4.320 0.000 0.000 0.213 156 A C 2.406 180.065 177.584 0.125 0.000 1.181 156 A CA 1.066 53.185 52.037 0.137 0.000 0.653 156 A CB -1.065 18.049 19.000 0.191 0.000 0.833 156 A HN 0.403 nan 8.150 nan 0.000 0.451 157 G N -0.207 108.685 108.800 0.152 0.000 2.498 157 G HA2 -0.177 3.783 3.960 0.000 0.000 0.219 157 G HA3 -0.177 3.783 3.960 0.000 0.000 0.219 157 G C 0.865 175.798 174.900 0.056 0.000 1.119 157 G CA 1.194 46.378 45.100 0.140 0.000 0.766 157 G HN 0.429 nan 8.290 nan 0.000 0.552 158 D N -0.071 120.346 120.400 0.029 0.000 2.323 158 D HA 0.079 4.719 4.640 0.000 0.000 0.209 158 D C 2.323 178.576 176.300 -0.078 0.000 0.973 158 D CA 0.289 54.276 54.000 -0.022 0.000 0.874 158 D CB 0.265 41.054 40.800 -0.018 0.000 0.930 158 D HN 0.439 nan 8.370 nan 0.000 0.521 159 I N -0.716 119.780 120.570 -0.122 0.000 3.616 159 I HA 0.055 4.225 4.170 0.000 0.000 0.296 159 I C 0.860 176.876 176.117 -0.169 0.000 1.226 159 I CA -0.023 61.123 61.300 -0.257 0.000 1.394 159 I CB 0.630 38.256 38.000 -0.624 0.000 1.171 159 I HN -0.090 nan 8.210 nan 0.000 0.442 160 C N 2.642 121.933 119.300 -0.016 0.000 2.415 160 C HA 0.249 4.709 4.460 0.000 0.000 0.369 160 C C 2.023 177.002 174.990 -0.019 0.000 1.279 160 C CA -0.718 58.353 59.018 0.088 0.000 1.886 160 C CB 0.543 28.439 27.740 0.261 0.000 2.468 160 C HN 0.381 nan 8.230 nan 0.000 0.553 161 V N 3.535 123.347 119.914 -0.170 0.000 3.510 161 V HA 0.150 4.270 4.120 0.000 0.000 0.270 161 V C 0.858 176.708 176.094 -0.406 0.000 1.201 161 V CA 1.313 63.412 62.300 -0.334 0.000 1.166 161 V CB -0.995 30.524 31.823 -0.507 0.000 0.825 161 V HN 0.811 nan 8.190 nan 0.000 0.484 162 F N 0.483 120.460 119.950 0.046 0.000 2.682 162 F HA 0.416 4.943 4.527 0.000 0.000 0.308 162 F C 0.948 176.774 175.800 0.043 0.000 1.093 162 F CA -0.279 57.745 58.000 0.040 0.000 1.244 162 F CB 0.253 39.278 39.000 0.042 0.000 1.052 162 F HN 0.060 nan 8.300 nan 0.000 0.573 163 T N 1.879 116.549 114.554 0.192 0.000 2.792 163 T HA 0.314 4.664 4.350 0.000 0.000 0.280 163 T C 0.012 174.771 174.700 0.098 0.000 0.990 163 T CA -0.838 61.353 62.100 0.153 0.000 0.960 163 T CB 1.364 70.335 68.868 0.171 0.000 0.939 163 T HN 0.221 nan 8.240 nan 0.000 0.439 164 N N 0.605 119.348 118.700 0.072 0.000 2.681 164 N HA 0.344 5.084 4.740 0.000 0.000 0.311 164 N C 0.784 176.259 175.510 -0.059 0.000 1.303 164 N CA -0.792 52.258 53.050 -0.002 0.000 0.926 164 N CB 0.795 39.264 38.487 -0.031 0.000 1.136 164 N HN 0.470 nan 8.380 nan 0.000 0.592 165 T N -4.189 110.218 114.554 -0.244 0.000 3.023 165 T HA 0.084 4.434 4.350 0.000 0.000 0.253 165 T C 0.526 174.554 174.700 -1.120 0.000 1.038 165 T CA -0.305 61.388 62.100 -0.677 0.000 0.962 165 T CB -0.449 68.160 68.868 -0.433 0.000 1.018 165 T HN 0.412 nan 8.240 nan 0.000 0.521 166 N N 1.939 120.324 118.700 -0.525 0.000 2.406 166 N HA 0.160 4.900 4.740 0.000 0.000 0.269 166 N C -0.960 174.413 175.510 -0.229 0.000 1.210 166 N CA -0.179 52.656 53.050 -0.358 0.000 0.966 166 N CB -0.357 38.038 38.487 -0.153 0.000 1.293 166 N HN 0.407 nan 8.380 nan 0.000 0.491 167 F N 0.607 120.547 119.950 -0.016 0.000 2.380 167 F HA 0.337 4.864 4.527 0.000 0.000 0.321 167 F C 1.078 176.858 175.800 -0.033 0.000 1.103 167 F CA -0.709 57.272 58.000 -0.031 0.000 1.067 167 F CB 1.295 40.275 39.000 -0.034 0.000 1.265 167 F HN 0.073 nan 8.300 nan 0.000 0.517 168 T N 2.760 117.416 114.554 0.170 0.000 3.078 168 T HA 0.476 4.826 4.350 0.000 0.000 0.328 168 T C -0.600 174.106 174.700 0.009 0.000 0.987 168 T CA -0.396 61.740 62.100 0.061 0.000 1.049 168 T CB 0.485 69.357 68.868 0.006 0.000 1.011 168 T HN 0.281 nan 8.240 nan 0.000 0.463 169 I N 2.362 122.937 120.570 0.008 0.000 2.562 169 I HA 0.567 4.737 4.170 0.000 0.000 0.301 169 I C -0.235 175.877 176.117 -0.009 0.000 1.003 169 I CA -0.961 60.302 61.300 -0.061 0.000 1.127 169 I CB 1.870 39.765 38.000 -0.175 0.000 1.304 169 I HN 0.342 nan 8.210 nan 0.000 0.446 170 E N 5.122 125.307 120.200 -0.024 0.000 2.275 170 E HA 0.371 4.721 4.350 0.000 0.000 0.270 170 E C -1.318 175.298 176.600 0.027 0.000 0.882 170 E CA -0.580 55.834 56.400 0.023 0.000 0.758 170 E CB 2.674 32.388 29.700 0.023 0.000 1.195 170 E HN 0.645 nan 8.360 nan 0.000 0.419 171 E N 2.196 122.437 120.200 0.068 0.000 2.320 171 E HA 0.633 4.983 4.350 0.000 0.000 0.264 171 E C -0.545 176.092 176.600 0.061 0.000 0.923 171 E CA -0.978 55.464 56.400 0.070 0.000 0.796 171 E CB 1.854 31.629 29.700 0.124 0.000 1.262 171 E HN 0.197 nan 8.360 nan 0.000 0.428 172 L N 2.204 123.460 121.223 0.054 0.000 2.318 172 L HA 0.395 4.735 4.340 0.000 0.000 0.277 172 L C -2.256 174.643 176.870 0.047 0.000 1.008 172 L CA -1.960 52.911 54.840 0.053 0.000 0.846 172 L CB 1.456 43.547 42.059 0.054 0.000 1.220 172 L HN 0.424 nan 8.230 nan 0.000 0.423 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.122 63.100 0.036 0.000 0.800 173 P CB 0.000 31.719 31.700 0.032 0.000 0.726