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 3c60_1_G DATA FIRST_RESID 1 DATA SEQUENCE IEADHVGTYG ISVYQSPGDI GQYTFEFDGD ELFYVDLDKK ETVWMLPEFG DATA SEQUENCE QLASFDPQGG LQNIAVVKHN LGVLTKRSNS TPATNEAPQA TVFPKSPVLL DATA SEQUENCE GQPNTLIcFV DNIFPPVINI TWLRNSKSVA DGVYETSFFV NRDYSFHKLS DATA SEQUENCE YLTFIPSDDD IYDcKVEHWG LEEPVLKHWE PE 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.114 176.117 -0.004 0.000 1.063 1 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 1 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 2 E N 2.936 123.136 120.200 -0.001 0.000 2.277 2 E HA 0.878 5.229 4.350 0.002 0.000 0.274 2 E C -0.210 176.395 176.600 0.009 0.000 1.022 2 E CA -0.391 56.008 56.400 -0.003 0.000 0.853 2 E CB 2.044 31.743 29.700 -0.002 0.000 1.086 2 E HN 0.415 nan 8.360 nan 0.000 0.397 3 A N 2.249 125.072 122.820 0.005 0.000 2.522 3 A HA 0.215 4.536 4.320 0.002 0.000 0.294 3 A C -0.705 176.887 177.584 0.014 0.000 1.001 3 A CA -0.643 51.410 52.037 0.028 0.000 0.642 3 A CB 0.696 19.724 19.000 0.048 0.000 1.326 3 A HN 0.600 nan 8.150 nan 0.000 0.435 4 D N 0.490 120.927 120.400 0.061 0.000 2.183 4 D HA 0.106 4.748 4.640 0.002 0.000 0.203 4 D C 0.367 176.600 176.300 -0.111 0.000 0.969 4 D CA 1.796 55.819 54.000 0.038 0.000 0.842 4 D CB 0.013 40.937 40.800 0.207 0.000 0.957 4 D HN 0.546 nan 8.370 nan 0.000 0.484 5 H N -1.731 117.358 119.070 0.032 0.000 3.016 5 H HA 0.493 5.050 4.556 0.002 0.000 0.362 5 H C -1.311 174.031 175.328 0.023 0.000 1.233 5 H CA -0.795 55.256 56.048 0.006 0.000 1.124 5 H CB 2.756 32.623 29.762 0.176 0.000 1.850 5 H HN -0.229 nan 8.280 nan 0.000 0.549 6 V N 1.204 121.156 119.914 0.063 0.000 2.610 6 V HA 0.621 4.742 4.120 0.002 0.000 0.298 6 V C -0.870 175.237 176.094 0.022 0.000 1.067 6 V CA -0.233 62.091 62.300 0.040 0.000 0.894 6 V CB 1.415 33.218 31.823 -0.033 0.000 1.015 6 V HN 0.900 nan 8.190 nan 0.000 0.432 7 G N 3.377 112.184 108.800 0.012 0.000 2.416 7 G HA2 0.583 4.545 3.960 0.002 0.000 0.324 7 G HA3 0.583 4.545 3.960 0.002 0.000 0.324 7 G C -0.310 174.161 174.900 -0.715 0.000 1.194 7 G CA -0.443 44.441 45.100 -0.360 0.000 0.922 7 G HN 0.821 nan 8.290 nan 0.000 0.467 8 T N 1.829 115.983 114.554 -0.666 0.000 3.149 8 T HA 0.214 4.565 4.350 0.002 0.000 0.373 8 T C -0.875 173.350 174.700 -0.793 0.000 1.364 8 T CA -0.301 61.480 62.100 -0.532 0.000 1.110 8 T CB -0.037 68.638 68.868 -0.321 0.000 1.127 8 T HN 0.389 nan 8.240 nan 0.000 0.576 9 Y N 1.891 121.849 120.300 -0.570 0.000 2.724 9 Y HA 0.510 5.061 4.550 0.002 0.000 0.332 9 Y C 1.210 176.419 175.900 -1.152 0.000 1.276 9 Y CA -0.954 56.406 58.100 -1.235 0.000 1.597 9 Y CB -0.120 38.110 38.460 -0.383 0.000 1.584 9 Y HN 0.913 nan 8.280 nan 0.000 0.478 10 G N 2.313 110.357 108.800 -1.260 0.000 2.951 10 G HA2 0.014 3.975 3.960 0.002 0.000 0.508 10 G HA3 0.014 3.975 3.960 0.002 0.000 0.508 10 G C -1.193 173.477 174.900 -0.382 0.000 1.203 10 G CA -1.084 43.727 45.100 -0.482 0.000 1.209 10 G HN 0.368 nan 8.290 nan 0.000 0.552 11 I N 2.158 122.415 120.570 -0.521 0.000 2.476 11 I HA 0.412 4.584 4.170 0.002 0.000 0.281 11 I C 0.099 176.114 176.117 -0.169 0.000 1.040 11 I CA -0.670 60.471 61.300 -0.266 0.000 1.094 11 I CB 2.031 39.881 38.000 -0.251 0.000 1.219 11 I HN 0.371 nan 8.210 nan 0.000 0.450 12 S N 5.468 121.209 115.700 0.068 0.000 2.449 12 S HA 0.721 5.192 4.470 0.002 0.000 0.310 12 S C -0.340 174.366 174.600 0.176 0.000 1.096 12 S CA -0.733 57.605 58.200 0.229 0.000 1.095 12 S CB 2.188 65.583 63.200 0.326 0.000 1.007 12 S HN 0.262 nan 8.310 nan 0.000 0.474 13 V N 3.615 123.633 119.914 0.174 0.000 2.588 13 V HA 0.541 4.662 4.120 0.002 0.000 0.304 13 V C -1.421 174.782 176.094 0.182 0.000 1.042 13 V CA -0.725 61.660 62.300 0.141 0.000 0.877 13 V CB 1.490 33.322 31.823 0.015 0.000 0.996 13 V HN 0.892 nan 8.190 nan 0.000 0.425 14 Y N 3.019 123.333 120.300 0.023 0.000 2.457 14 Y HA 0.612 5.164 4.550 0.002 0.000 0.343 14 Y C -0.320 175.574 175.900 -0.010 0.000 0.994 14 Y CA -0.443 57.664 58.100 0.012 0.000 1.031 14 Y CB 2.159 40.643 38.460 0.040 0.000 1.246 14 Y HN 0.669 nan 8.280 nan 0.000 0.449 15 Q N 2.721 122.177 119.800 -0.574 0.000 2.377 15 Q HA 0.696 5.037 4.340 0.002 0.000 0.271 15 Q C -1.428 174.292 176.000 -0.466 0.000 1.077 15 Q CA -1.137 54.434 55.803 -0.385 0.000 0.820 15 Q CB 2.519 31.079 28.738 -0.296 0.000 1.347 15 Q HN 0.593 nan 8.270 nan 0.000 0.444 16 S N 1.449 117.031 115.700 -0.196 0.000 2.546 16 S HA 0.602 5.073 4.470 0.002 0.000 0.272 16 S C -2.377 172.183 174.600 -0.067 0.000 1.140 16 S CA -1.024 57.108 58.200 -0.114 0.000 0.920 16 S CB 0.998 64.196 63.200 -0.003 0.000 1.083 16 S HN 0.566 nan 8.310 nan 0.000 0.476 17 P HA 0.567 nan 4.420 nan 0.000 0.286 17 P C 0.878 178.134 177.300 -0.073 0.000 1.293 17 P CA 0.492 63.556 63.100 -0.060 0.000 0.770 17 P CB 0.057 31.723 31.700 -0.056 0.000 1.206 18 G N -0.610 108.157 108.800 -0.055 0.000 2.308 18 G HA2 -0.247 3.714 3.960 0.002 0.000 0.221 18 G HA3 -0.247 3.714 3.960 0.002 0.000 0.221 18 G C 0.210 175.060 174.900 -0.082 0.000 1.032 18 G CA 0.613 45.683 45.100 -0.050 0.000 0.623 18 G HN 0.878 nan 8.290 nan 0.000 0.506 19 D N 0.266 120.569 120.400 -0.161 0.000 2.746 19 D HA -0.164 4.478 4.640 0.002 0.000 0.241 19 D C 0.145 176.298 176.300 -0.245 0.000 1.140 19 D CA 1.357 55.242 54.000 -0.192 0.000 0.707 19 D CB -1.503 39.320 40.800 0.039 0.000 1.034 19 D HN 0.937 nan 8.370 nan 0.000 0.423 20 I N 0.329 120.633 120.570 -0.444 0.000 2.354 20 I HA 0.651 4.822 4.170 0.002 0.000 0.292 20 I C 1.334 177.288 176.117 -0.270 0.000 0.989 20 I CA -0.372 60.767 61.300 -0.268 0.000 1.188 20 I CB 2.053 39.925 38.000 -0.213 0.000 1.342 20 I HN 0.198 nan 8.210 nan 0.000 0.457 21 G N 4.481 113.274 108.800 -0.012 0.000 2.605 21 G HA2 0.671 4.632 3.960 0.002 0.000 0.296 21 G HA3 0.671 4.632 3.960 0.002 0.000 0.296 21 G C -1.760 173.211 174.900 0.119 0.000 1.304 21 G CA -0.438 44.746 45.100 0.141 0.000 0.941 21 G HN 0.568 nan 8.290 nan 0.000 0.475 22 Q N -0.520 119.368 119.800 0.147 0.000 2.320 22 Q HA 0.543 4.884 4.340 0.002 0.000 0.272 22 Q C -2.448 173.686 176.000 0.224 0.000 1.023 22 Q CA -0.905 54.985 55.803 0.145 0.000 0.855 22 Q CB 2.724 31.491 28.738 0.047 0.000 1.367 22 Q HN 0.636 nan 8.270 nan 0.000 0.406 23 Y N 2.590 122.968 120.300 0.129 0.000 2.346 23 Y HA 0.597 5.148 4.550 0.002 0.000 0.332 23 Y C -1.135 174.832 175.900 0.112 0.000 0.985 23 Y CA -0.059 58.123 58.100 0.138 0.000 1.112 23 Y CB 1.883 40.459 38.460 0.194 0.000 1.170 23 Y HN 0.775 nan 8.280 nan 0.000 0.447 24 T N 1.610 115.875 114.554 -0.481 0.000 2.812 24 T HA 0.665 5.016 4.350 0.002 0.000 0.294 24 T C -1.704 172.649 174.700 -0.578 0.000 1.159 24 T CA -0.704 61.124 62.100 -0.453 0.000 1.008 24 T CB 1.796 70.469 68.868 -0.325 0.000 1.289 24 T HN 0.294 nan 8.240 nan 0.000 0.514 25 F N 0.340 119.689 119.950 -1.001 0.000 2.547 25 F HA 0.673 5.201 4.527 0.002 0.000 0.316 25 F C 0.128 175.645 175.800 -0.471 0.000 1.121 25 F CA -0.804 56.705 58.000 -0.819 0.000 0.911 25 F CB 2.367 40.612 39.000 -1.258 0.000 1.179 25 F HN 0.749 nan 8.300 nan 0.000 0.443 26 E N 2.647 122.714 120.200 -0.222 0.000 2.312 26 E HA 0.546 4.898 4.350 0.002 0.000 0.267 26 E C -1.877 174.771 176.600 0.079 0.000 0.894 26 E CA -0.896 55.472 56.400 -0.054 0.000 0.773 26 E CB 3.003 32.648 29.700 -0.093 0.000 1.241 26 E HN 0.356 nan 8.360 nan 0.000 0.432 27 F N 2.236 122.202 119.950 0.026 0.000 2.573 27 F HA 0.241 4.769 4.527 0.002 0.000 0.316 27 F C -0.421 175.448 175.800 0.116 0.000 1.148 27 F CA -0.930 57.109 58.000 0.065 0.000 0.940 27 F CB 1.209 40.329 39.000 0.201 0.000 1.214 27 F HN 0.491 nan 8.300 nan 0.000 0.448 28 D N 3.808 123.823 120.400 -0.642 0.000 3.059 28 D HA -0.219 4.422 4.640 0.002 0.000 0.222 28 D C 1.277 177.482 176.300 -0.159 0.000 1.185 28 D CA 2.228 55.941 54.000 -0.477 0.000 0.904 28 D CB -1.036 39.408 40.800 -0.594 0.000 1.122 28 D HN 1.348 nan 8.370 nan 0.000 0.410 29 G N -0.827 107.956 108.800 -0.028 0.000 2.218 29 G HA2 -0.216 3.745 3.960 0.002 0.000 0.216 29 G HA3 -0.216 3.745 3.960 0.002 0.000 0.216 29 G C -0.154 174.904 174.900 0.264 0.000 0.994 29 G CA 0.244 45.410 45.100 0.110 0.000 0.637 29 G HN 0.427 nan 8.290 nan 0.000 0.505 30 D N 0.605 121.150 120.400 0.243 0.000 2.268 30 D HA 0.412 5.053 4.640 0.002 0.000 0.249 30 D C -0.103 176.418 176.300 0.368 0.000 1.008 30 D CA -0.407 53.809 54.000 0.361 0.000 0.939 30 D CB 1.684 42.629 40.800 0.241 0.000 1.170 30 D HN 0.379 nan 8.370 nan 0.000 0.468 31 E N 1.609 122.046 120.200 0.396 0.000 2.152 31 E HA 0.109 4.460 4.350 0.002 0.000 0.285 31 E C 0.575 177.278 176.600 0.171 0.000 1.043 31 E CA -0.413 56.065 56.400 0.129 0.000 0.839 31 E CB 0.718 30.396 29.700 -0.036 0.000 1.069 31 E HN 0.388 nan 8.360 nan 0.000 0.399 32 L N 4.835 126.139 121.223 0.135 0.000 1.988 32 L HA 0.027 4.369 4.340 0.002 0.000 0.207 32 L C 0.638 177.619 176.870 0.185 0.000 1.071 32 L CA 1.120 56.137 54.840 0.295 0.000 0.744 32 L CB -0.300 41.953 42.059 0.322 0.000 0.893 32 L HN 0.605 nan 8.230 nan 0.000 0.433 33 F N -2.463 117.389 119.950 -0.164 0.000 2.817 33 F HA 0.541 5.069 4.527 0.002 0.000 0.317 33 F C -1.186 174.501 175.800 -0.189 0.000 1.168 33 F CA -1.919 55.866 58.000 -0.357 0.000 0.911 33 F CB 1.039 39.345 39.000 -1.157 0.000 1.337 33 F HN -0.031 nan 8.300 nan 0.000 0.464 34 Y N -0.472 119.867 120.300 0.065 0.000 2.534 34 Y HA 0.794 5.345 4.550 0.002 0.000 0.345 34 Y C -1.994 174.053 175.900 0.245 0.000 1.031 34 Y CA -1.931 56.208 58.100 0.065 0.000 1.022 34 Y CB 1.318 39.775 38.460 -0.004 0.000 1.292 34 Y HN 0.593 nan 8.280 nan 0.000 0.459 35 V N 3.237 123.356 119.914 0.341 0.000 2.432 35 V HA 0.100 4.221 4.120 0.002 0.000 0.275 35 V C -0.085 176.176 176.094 0.277 0.000 1.043 35 V CA -0.507 61.940 62.300 0.246 0.000 0.925 35 V CB 1.093 33.136 31.823 0.368 0.000 0.985 35 V HN 0.866 nan 8.190 nan 0.000 0.466 36 D N 4.868 125.356 120.400 0.146 0.000 2.383 36 D HA 0.035 4.676 4.640 0.002 0.000 0.245 36 D C 0.918 177.324 176.300 0.177 0.000 1.263 36 D CA -0.435 53.713 54.000 0.247 0.000 0.936 36 D CB 1.186 42.091 40.800 0.175 0.000 1.053 36 D HN 0.281 nan 8.370 nan 0.000 0.507 37 L N 3.538 124.877 121.223 0.193 0.000 2.349 37 L HA -0.144 4.197 4.340 0.002 0.000 0.220 37 L C 1.624 178.558 176.870 0.106 0.000 1.130 37 L CA 1.283 56.208 54.840 0.143 0.000 0.791 37 L CB -0.609 41.542 42.059 0.154 0.000 0.918 37 L HN 0.385 nan 8.230 nan 0.000 0.444 38 D N -1.049 119.415 120.400 0.106 0.000 2.369 38 D HA -0.011 4.630 4.640 0.002 0.000 0.231 38 D C 1.959 178.300 176.300 0.069 0.000 0.967 38 D CA 0.589 54.638 54.000 0.081 0.000 0.905 38 D CB 0.191 41.039 40.800 0.081 0.000 1.044 38 D HN 0.226 nan 8.370 nan 0.000 0.487 39 K N 0.835 121.282 120.400 0.078 0.000 2.486 39 K HA 0.016 4.337 4.320 0.002 0.000 0.194 39 K C -0.051 176.577 176.600 0.046 0.000 1.033 39 K CA 0.220 56.543 56.287 0.061 0.000 1.004 39 K CB 0.364 32.906 32.500 0.068 0.000 0.798 39 K HN -0.100 nan 8.250 nan 0.000 0.495 40 K N 1.442 121.873 120.400 0.052 0.000 3.148 40 K HA -0.195 4.126 4.320 0.002 0.000 0.267 40 K C -0.663 175.950 176.600 0.022 0.000 0.996 40 K CA 1.276 57.584 56.287 0.035 0.000 0.737 40 K CB -2.092 30.419 32.500 0.019 0.000 1.308 40 K HN 0.711 nan 8.250 nan 0.000 0.470 41 E N -1.757 118.459 120.200 0.027 0.000 2.366 41 E HA 0.434 4.785 4.350 0.002 0.000 0.278 41 E C -0.935 175.648 176.600 -0.028 0.000 0.923 41 E CA -1.001 55.402 56.400 0.004 0.000 0.761 41 E CB 1.282 30.987 29.700 0.007 0.000 1.231 41 E HN -0.036 nan 8.360 nan 0.000 0.443 42 T N 1.248 115.775 114.554 -0.044 0.000 2.913 42 T HA 0.355 4.706 4.350 0.002 0.000 0.297 42 T C -0.412 174.181 174.700 -0.178 0.000 1.029 42 T CA -0.337 61.678 62.100 -0.141 0.000 1.104 42 T CB 0.835 69.567 68.868 -0.227 0.000 0.964 42 T HN 0.332 nan 8.240 nan 0.000 0.532 43 V N 3.125 122.814 119.914 -0.374 0.000 2.488 43 V HA 0.320 4.441 4.120 0.002 0.000 0.293 43 V C -1.042 174.954 176.094 -0.163 0.000 1.027 43 V CA -1.164 60.950 62.300 -0.309 0.000 0.862 43 V CB 0.995 32.371 31.823 -0.745 0.000 1.008 43 V HN 0.846 nan 8.190 nan 0.000 0.428 44 W N 4.114 125.446 121.300 0.052 0.000 2.316 44 W HA 0.539 5.200 4.660 0.002 0.000 0.321 44 W C 1.283 177.898 176.519 0.158 0.000 1.203 44 W CA -0.694 56.764 57.345 0.188 0.000 1.214 44 W CB 1.068 30.643 29.460 0.191 0.000 1.169 44 W HN 0.623 nan 8.180 nan 0.000 0.561 45 M N 2.160 121.981 119.600 0.368 0.000 2.086 45 M HA -0.030 4.452 4.480 0.002 0.000 0.261 45 M C 0.338 176.717 176.300 0.132 0.000 1.067 45 M CA 1.834 57.278 55.300 0.239 0.000 1.116 45 M CB -0.280 32.452 32.600 0.218 0.000 1.348 45 M HN 0.145 nan 8.290 nan 0.000 0.407 46 L N 1.843 123.137 121.223 0.119 0.000 2.282 46 L HA 0.274 4.615 4.340 0.002 0.000 0.287 46 L C -1.606 175.346 176.870 0.137 0.000 1.075 46 L CA -1.889 52.945 54.840 -0.010 0.000 0.839 46 L CB 0.206 42.035 42.059 -0.383 0.000 1.219 46 L HN 0.179 nan 8.230 nan 0.000 0.434 47 P HA -0.244 nan 4.420 nan 0.000 0.217 47 P C 0.957 178.277 177.300 0.033 0.000 1.148 47 P CA 1.373 64.518 63.100 0.076 0.000 0.828 47 P CB 0.338 32.057 31.700 0.032 0.000 0.783 48 E N -1.067 119.167 120.200 0.057 0.000 2.106 48 E HA -0.174 4.177 4.350 0.002 0.000 0.192 48 E C 1.790 178.443 176.600 0.089 0.000 0.984 48 E CA 0.741 57.178 56.400 0.061 0.000 0.806 48 E CB -1.188 28.573 29.700 0.101 0.000 0.750 48 E HN 0.041 nan 8.360 nan 0.000 0.458 49 F N 1.784 121.659 119.950 -0.126 0.000 2.269 49 F HA 0.066 4.595 4.527 0.002 0.000 0.301 49 F C 2.382 177.719 175.800 -0.770 0.000 1.082 49 F CA 1.297 59.156 58.000 -0.234 0.000 1.360 49 F CB -0.638 38.399 39.000 0.062 0.000 1.041 49 F HN 0.218 nan 8.300 nan 0.000 0.512 50 G N -1.597 106.822 108.800 -0.636 0.000 2.650 50 G HA2 -0.107 3.854 3.960 0.002 0.000 0.214 50 G HA3 -0.107 3.854 3.960 0.002 0.000 0.214 50 G C 1.545 176.067 174.900 -0.629 0.000 1.136 50 G CA 0.104 44.457 45.100 -1.246 0.000 0.789 50 G HN 0.207 nan 8.290 nan 0.000 0.536 51 Q N -0.225 119.353 119.800 -0.370 0.000 2.269 51 Q HA 0.180 4.521 4.340 0.002 0.000 0.201 51 Q C 2.525 178.380 176.000 -0.242 0.000 0.946 51 Q CA 0.485 56.150 55.803 -0.229 0.000 0.877 51 Q CB 0.116 28.775 28.738 -0.131 0.000 0.963 51 Q HN 0.530 nan 8.270 nan 0.000 0.472 52 L N -1.011 120.023 121.223 -0.315 0.000 2.189 52 L HA 0.247 4.588 4.340 0.002 0.000 0.199 52 L C 1.280 177.963 176.870 -0.310 0.000 1.074 52 L CA 0.500 55.172 54.840 -0.279 0.000 0.783 52 L CB -0.349 41.537 42.059 -0.288 0.000 0.955 52 L HN -0.085 nan 8.230 nan 0.000 0.460 53 A N 0.033 122.570 122.820 -0.471 0.000 2.352 53 A HA 0.749 5.070 4.320 0.002 0.000 0.299 53 A C -0.220 177.162 177.584 -0.337 0.000 1.160 53 A CA 0.026 51.854 52.037 -0.349 0.000 0.933 53 A CB 1.220 20.069 19.000 -0.251 0.000 1.387 53 A HN 0.281 nan 8.150 nan 0.000 0.487 54 S N -1.722 113.987 115.700 0.015 0.000 2.588 54 S HA 0.744 5.215 4.470 0.002 0.000 0.269 54 S C -1.245 173.516 174.600 0.269 0.000 1.157 54 S CA -0.497 57.810 58.200 0.177 0.000 0.824 54 S CB 1.246 64.455 63.200 0.015 0.000 1.126 54 S HN 1.692 nan 8.310 nan 0.000 0.464 55 F N 1.360 121.265 119.950 -0.075 0.000 2.623 55 F HA 0.417 4.946 4.527 0.002 0.000 0.323 55 F C -1.417 174.241 175.800 -0.236 0.000 1.158 55 F CA -0.478 57.351 58.000 -0.284 0.000 1.030 55 F CB 1.525 40.040 39.000 -0.808 0.000 1.280 55 F HN 0.791 nan 8.300 nan 0.000 0.474 56 D N 7.643 127.547 120.400 -0.826 0.000 2.371 56 D HA 0.227 4.868 4.640 0.002 0.000 0.256 56 D C -1.877 174.034 176.300 -0.649 0.000 1.193 56 D CA -1.837 51.810 54.000 -0.588 0.000 0.881 56 D CB 2.035 42.551 40.800 -0.473 0.000 1.143 56 D HN 0.291 nan 8.370 nan 0.000 0.473 57 P HA -0.165 nan 4.420 nan 0.000 0.216 57 P C 1.223 178.464 177.300 -0.099 0.000 1.150 57 P CA 1.073 64.144 63.100 -0.049 0.000 0.843 57 P CB 0.271 31.958 31.700 -0.021 0.000 0.787 58 Q N -1.040 118.664 119.800 -0.160 0.000 2.297 58 Q HA -0.090 4.252 4.340 0.002 0.000 0.208 58 Q C 2.287 178.186 176.000 -0.167 0.000 0.981 58 Q CA 1.772 57.491 55.803 -0.140 0.000 0.876 58 Q CB -1.381 27.279 28.738 -0.129 0.000 0.921 58 Q HN 0.324 nan 8.270 nan 0.000 0.446 59 G N 0.259 108.907 108.800 -0.254 0.000 2.422 59 G HA2 -0.141 3.820 3.960 0.002 0.000 0.218 59 G HA3 -0.141 3.820 3.960 0.002 0.000 0.218 59 G C 1.415 176.204 174.900 -0.184 0.000 1.140 59 G CA 0.830 45.825 45.100 -0.176 0.000 0.775 59 G HN 0.487 nan 8.290 nan 0.000 0.545 60 G N 0.523 109.139 108.800 -0.307 0.000 2.459 60 G HA2 0.030 3.992 3.960 0.002 0.000 0.213 60 G HA3 0.030 3.992 3.960 0.002 0.000 0.213 60 G C 1.763 176.403 174.900 -0.434 0.000 1.155 60 G CA 0.288 44.785 45.100 -1.004 0.000 0.811 60 G HN 0.388 nan 8.290 nan 0.000 0.534 61 L N -0.063 121.050 121.223 -0.184 0.000 2.046 61 L HA -0.110 4.231 4.340 0.002 0.000 0.208 61 L C 3.093 179.911 176.870 -0.085 0.000 1.077 61 L CA 0.992 55.780 54.840 -0.086 0.000 0.747 61 L CB -0.311 41.719 42.059 -0.049 0.000 0.896 61 L HN 0.137 nan 8.230 nan 0.000 0.432 62 Q N 0.114 119.855 119.800 -0.098 0.000 2.084 62 Q HA -0.208 4.133 4.340 0.002 0.000 0.202 62 Q C 1.985 177.952 176.000 -0.056 0.000 0.978 62 Q CA 1.766 57.528 55.803 -0.069 0.000 0.844 62 Q CB -0.307 28.395 28.738 -0.059 0.000 0.898 62 Q HN 0.554 nan 8.270 nan 0.000 0.426 63 N N -0.112 118.544 118.700 -0.073 0.000 2.084 63 N HA -0.115 4.627 4.740 0.002 0.000 0.190 63 N C 1.789 177.312 175.510 0.021 0.000 1.030 63 N CA 0.890 53.939 53.050 -0.002 0.000 0.849 63 N CB -0.017 38.504 38.487 0.055 0.000 1.012 63 N HN 0.137 nan 8.380 nan 0.000 0.423 64 I N 1.172 121.747 120.570 0.009 0.000 2.194 64 I HA -0.272 3.899 4.170 0.002 0.000 0.246 64 I C 2.287 178.352 176.117 -0.086 0.000 1.093 64 I CA 1.085 62.404 61.300 0.032 0.000 1.355 64 I CB -1.445 36.600 38.000 0.075 0.000 1.046 64 I HN 0.168 nan 8.210 nan 0.000 0.413 65 A N 0.540 123.316 122.820 -0.074 0.000 1.883 65 A HA -0.175 4.146 4.320 0.002 0.000 0.217 65 A C 2.498 180.028 177.584 -0.089 0.000 1.186 65 A CA 2.149 54.127 52.037 -0.098 0.000 0.624 65 A CB -1.000 17.961 19.000 -0.065 0.000 0.822 65 A HN 0.263 nan 8.150 nan 0.000 0.444 66 V N -0.461 119.425 119.914 -0.046 0.000 2.343 66 V HA -0.227 3.894 4.120 0.002 0.000 0.247 66 V C 2.551 178.653 176.094 0.014 0.000 1.051 66 V CA 1.904 64.199 62.300 -0.008 0.000 1.036 66 V CB -0.924 30.903 31.823 0.006 0.000 0.654 66 V HN 0.360 nan 8.190 nan 0.000 0.451 67 V N 0.253 120.158 119.914 -0.015 0.000 2.287 67 V HA -0.341 3.780 4.120 0.002 0.000 0.248 67 V C 2.482 178.495 176.094 -0.136 0.000 1.053 67 V CA 2.550 64.845 62.300 -0.009 0.000 1.027 67 V CB -0.718 31.141 31.823 0.060 0.000 0.646 67 V HN 0.621 nan 8.190 nan 0.000 0.447 68 K N -0.355 119.777 120.400 -0.446 0.000 2.044 68 K HA -0.318 4.004 4.320 0.002 0.000 0.210 68 K C 2.199 178.651 176.600 -0.248 0.000 1.049 68 K CA 2.423 58.209 56.287 -0.834 0.000 0.927 68 K CB -0.393 31.482 32.500 -1.042 0.000 0.713 68 K HN 0.670 nan 8.250 nan 0.000 0.443 69 H N 0.760 119.712 119.070 -0.196 0.000 2.253 69 H HA -0.105 4.452 4.556 0.002 0.000 0.296 69 H C 1.756 177.059 175.328 -0.042 0.000 1.074 69 H CA 2.566 58.561 56.048 -0.088 0.000 1.263 69 H CB -0.279 29.442 29.762 -0.068 0.000 1.363 69 H HN 0.342 nan 8.280 nan 0.000 0.489 70 N N 0.294 118.992 118.700 -0.003 0.000 2.192 70 N HA -0.152 4.589 4.740 0.002 0.000 0.188 70 N C 1.985 177.467 175.510 -0.047 0.000 1.013 70 N CA 1.149 54.178 53.050 -0.034 0.000 0.863 70 N CB -0.544 37.973 38.487 0.050 0.000 0.990 70 N HN 0.371 nan 8.380 nan 0.000 0.430 71 L N 0.739 121.959 121.223 -0.006 0.000 2.046 71 L HA 0.023 4.364 4.340 0.002 0.000 0.208 71 L C 2.040 178.917 176.870 0.011 0.000 1.077 71 L CA 1.868 56.741 54.840 0.055 0.000 0.747 71 L CB -1.180 40.993 42.059 0.190 0.000 0.896 71 L HN 0.163 nan 8.230 nan 0.000 0.432 72 G N -1.102 107.673 108.800 -0.043 0.000 2.422 72 G HA2 -0.177 3.785 3.960 0.002 0.000 0.218 72 G HA3 -0.177 3.785 3.960 0.002 0.000 0.218 72 G C 1.506 176.344 174.900 -0.102 0.000 1.146 72 G CA 1.068 46.128 45.100 -0.065 0.000 0.769 72 G HN 0.347 nan 8.290 nan 0.000 0.547 73 V N 1.041 120.850 119.914 -0.175 0.000 2.261 73 V HA -0.091 4.030 4.120 0.002 0.000 0.246 73 V C 2.812 178.870 176.094 -0.061 0.000 1.047 73 V CA 1.067 63.283 62.300 -0.140 0.000 1.015 73 V CB -0.427 31.294 31.823 -0.170 0.000 0.642 73 V HN 0.212 nan 8.190 nan 0.000 0.446 74 L N 0.073 121.274 121.223 -0.038 0.000 2.131 74 L HA -0.145 4.196 4.340 0.002 0.000 0.210 74 L C 2.590 179.461 176.870 0.000 0.000 1.092 74 L CA 2.210 57.044 54.840 -0.009 0.000 0.759 74 L CB -1.840 40.223 42.059 0.007 0.000 0.903 74 L HN 0.429 nan 8.230 nan 0.000 0.435 75 T N -0.223 114.332 114.554 0.002 0.000 2.759 75 T HA -0.214 4.137 4.350 0.002 0.000 0.269 75 T C 1.956 176.657 174.700 0.001 0.000 1.042 75 T CA 1.412 63.518 62.100 0.009 0.000 1.140 75 T CB 0.021 68.897 68.868 0.012 0.000 0.864 75 T HN 0.364 nan 8.240 nan 0.000 0.455 76 K N 0.602 120.996 120.400 -0.010 0.000 2.021 76 K HA 0.107 4.428 4.320 0.002 0.000 0.205 76 K C 2.461 179.058 176.600 -0.006 0.000 1.047 76 K CA 0.546 56.827 56.287 -0.010 0.000 0.943 76 K CB -0.157 32.333 32.500 -0.017 0.000 0.725 76 K HN 0.072 nan 8.250 nan 0.000 0.439 77 R N 1.418 121.913 120.500 -0.008 0.000 2.226 77 R HA -0.119 4.222 4.340 0.002 0.000 0.246 77 R C 0.644 176.945 176.300 0.001 0.000 1.161 77 R CA 1.747 57.845 56.100 -0.003 0.000 0.997 77 R CB -0.036 30.262 30.300 -0.003 0.000 0.870 77 R HN 0.209 nan 8.270 nan 0.000 0.465 78 S N 0.100 115.802 115.700 0.003 0.000 2.668 78 S HA 0.070 4.541 4.470 0.002 0.000 0.244 78 S C -0.634 173.969 174.600 0.006 0.000 1.140 78 S CA -0.534 57.670 58.200 0.006 0.000 1.134 78 S CB -0.624 62.583 63.200 0.011 0.000 0.954 78 S HN 0.489 nan 8.310 nan 0.000 0.490 79 N N 1.328 120.029 118.700 0.003 0.000 2.780 79 N HA -0.213 4.528 4.740 0.002 0.000 0.296 79 N C -0.328 175.183 175.510 0.002 0.000 1.074 79 N CA 0.486 53.536 53.050 0.001 0.000 0.806 79 N CB -1.543 36.944 38.487 0.000 0.000 0.966 79 N HN 0.504 nan 8.380 nan 0.000 0.585 80 S N -1.471 114.230 115.700 0.003 0.000 3.491 80 S HA -0.184 4.287 4.470 0.002 0.000 0.371 80 S C 0.248 174.853 174.600 0.008 0.000 0.980 80 S CA 1.206 59.408 58.200 0.004 0.000 1.204 80 S CB -1.013 62.185 63.200 -0.002 0.000 0.915 80 S HN 0.723 nan 8.310 nan 0.000 0.482 81 T N 4.106 118.669 114.554 0.015 0.000 2.751 81 T HA 0.315 4.666 4.350 0.002 0.000 0.290 81 T C -0.771 173.949 174.700 0.033 0.000 0.919 81 T CA -0.708 61.404 62.100 0.021 0.000 1.136 81 T CB 0.406 69.288 68.868 0.024 0.000 0.875 81 T HN 0.336 nan 8.240 nan 0.000 0.532 82 P HA 0.457 nan 4.420 nan 0.000 0.274 82 P C -1.036 176.314 177.300 0.083 0.000 1.246 82 P CA -0.717 62.407 63.100 0.040 0.000 0.795 82 P CB 0.757 32.464 31.700 0.012 0.000 1.006 83 A N 1.269 124.164 122.820 0.125 0.000 2.301 83 A HA 0.502 4.823 4.320 0.002 0.000 0.298 83 A C 0.526 178.256 177.584 0.244 0.000 1.185 83 A CA -0.425 51.762 52.037 0.250 0.000 0.830 83 A CB -0.292 18.935 19.000 0.378 0.000 1.112 83 A HN 0.588 nan 8.150 nan 0.000 0.508 84 T N 1.939 116.639 114.554 0.244 0.000 2.761 84 T HA 0.310 4.661 4.350 0.002 0.000 0.296 84 T C 0.263 175.147 174.700 0.306 0.000 0.934 84 T CA -0.795 61.420 62.100 0.191 0.000 1.091 84 T CB 0.018 68.948 68.868 0.104 0.000 0.896 84 T HN 0.577 nan 8.240 nan 0.000 0.515 85 N N 2.330 121.182 118.700 0.254 0.000 2.260 85 N HA 0.258 5.000 4.740 0.002 0.000 0.230 85 N C 0.263 175.944 175.510 0.285 0.000 1.323 85 N CA -0.121 53.111 53.050 0.303 0.000 0.897 85 N CB 0.278 38.867 38.487 0.171 0.000 1.146 85 N HN 0.673 nan 8.380 nan 0.000 0.460 86 E N -0.961 119.444 120.200 0.342 0.000 2.416 86 E HA 0.587 4.939 4.350 0.002 0.000 0.273 86 E C -1.259 175.495 176.600 0.257 0.000 0.935 86 E CA -0.936 55.619 56.400 0.258 0.000 0.784 86 E CB 2.025 31.881 29.700 0.261 0.000 1.301 86 E HN 0.519 nan 8.360 nan 0.000 0.454 87 A N 2.732 125.648 122.820 0.159 0.000 2.273 87 A HA 0.475 4.797 4.320 0.002 0.000 0.320 87 A C -2.250 175.385 177.584 0.085 0.000 1.358 87 A CA -1.436 50.681 52.037 0.134 0.000 0.910 87 A CB 0.103 19.151 19.000 0.080 0.000 1.159 87 A HN 0.171 nan 8.150 nan 0.000 0.526 88 P HA 0.145 nan 4.420 nan 0.000 0.271 88 P C -0.968 176.307 177.300 -0.042 0.000 1.216 88 P CA 0.189 63.272 63.100 -0.029 0.000 0.776 88 P CB 0.793 32.425 31.700 -0.114 0.000 0.881 89 Q N 1.286 121.044 119.800 -0.069 0.000 2.322 89 Q HA 0.647 4.988 4.340 0.002 0.000 0.265 89 Q C -0.317 175.618 176.000 -0.109 0.000 0.985 89 Q CA -0.800 54.967 55.803 -0.059 0.000 0.849 89 Q CB 2.094 30.819 28.738 -0.023 0.000 1.274 89 Q HN 0.503 nan 8.270 nan 0.000 0.449 90 A N 2.065 124.828 122.820 -0.095 0.000 2.256 90 A HA 0.884 5.206 4.320 0.002 0.000 0.318 90 A C -0.412 177.160 177.584 -0.019 0.000 1.103 90 A CA -0.332 51.632 52.037 -0.121 0.000 0.860 90 A CB 1.262 20.163 19.000 -0.164 0.000 1.182 90 A HN 0.613 nan 8.150 nan 0.000 0.501 91 T N -0.051 114.508 114.554 0.009 0.000 3.193 91 T HA 0.496 4.848 4.350 0.002 0.000 0.332 91 T C -1.209 173.516 174.700 0.043 0.000 1.208 91 T CA -0.337 61.836 62.100 0.123 0.000 1.080 91 T CB 1.348 70.395 68.868 0.298 0.000 1.180 91 T HN 0.588 nan 8.240 nan 0.000 0.469 92 V N 4.336 124.285 119.914 0.059 0.000 2.680 92 V HA 0.948 5.069 4.120 0.002 0.000 0.309 92 V C -0.894 175.154 176.094 -0.076 0.000 1.052 92 V CA -0.813 61.407 62.300 -0.133 0.000 0.908 92 V CB 1.350 33.124 31.823 -0.081 0.000 1.001 92 V HN 0.933 nan 8.190 nan 0.000 0.431 93 F N 2.945 122.733 119.950 -0.270 0.000 2.770 93 F HA 0.822 5.350 4.527 0.001 0.000 0.313 93 F C -3.219 172.378 175.800 -0.339 0.000 1.154 93 F CA -2.223 55.610 58.000 -0.279 0.000 0.923 93 F CB 1.604 40.566 39.000 -0.064 0.000 1.301 93 F HN 0.313 nan 8.300 nan 0.000 0.449 94 P HA 0.236 nan 4.420 nan 0.000 0.290 94 P C -0.442 177.007 177.300 0.247 0.000 1.275 94 P CA -0.447 62.700 63.100 0.077 0.000 0.841 94 P CB 2.638 34.437 31.700 0.166 0.000 1.042 95 K N 1.572 122.075 120.400 0.171 0.000 2.209 95 K HA -0.024 4.297 4.320 0.002 0.000 0.204 95 K C 0.551 177.225 176.600 0.122 0.000 1.048 95 K CA 1.123 57.519 56.287 0.181 0.000 0.940 95 K CB 0.070 32.649 32.500 0.132 0.000 0.729 95 K HN 0.655 nan 8.250 nan 0.000 0.451 96 S N -0.240 115.520 115.700 0.099 0.000 2.607 96 S HA 0.436 4.907 4.470 0.002 0.000 0.273 96 S C -2.968 171.687 174.600 0.092 0.000 1.148 96 S CA -1.705 56.538 58.200 0.071 0.000 0.833 96 S CB 1.790 65.013 63.200 0.038 0.000 1.130 96 S HN -0.030 nan 8.310 nan 0.000 0.470 97 P HA 0.085 nan 4.420 nan 0.000 0.262 97 P C -0.342 177.023 177.300 0.108 0.000 1.182 97 P CA -0.043 63.116 63.100 0.098 0.000 0.761 97 P CB 0.114 31.853 31.700 0.065 0.000 0.795 98 V N 4.865 124.879 119.914 0.166 0.000 2.637 98 V HA 0.130 4.251 4.120 0.002 0.000 0.296 98 V C 0.626 176.788 176.094 0.113 0.000 1.046 98 V CA 0.145 62.554 62.300 0.182 0.000 1.066 98 V CB 0.320 32.337 31.823 0.324 0.000 0.968 98 V HN 0.384 nan 8.190 nan 0.000 0.483 99 L N 5.748 127.014 121.223 0.073 0.000 2.504 99 L HA 0.418 4.759 4.340 0.002 0.000 0.265 99 L C -0.532 176.359 176.870 0.035 0.000 0.975 99 L CA -0.691 54.177 54.840 0.046 0.000 0.864 99 L CB 1.409 43.482 42.059 0.023 0.000 1.212 99 L HN 0.554 nan 8.230 nan 0.000 0.416 100 L N 3.458 124.711 121.223 0.051 0.000 2.720 100 L HA 0.273 4.614 4.340 0.002 0.000 0.289 100 L C 1.494 178.377 176.870 0.022 0.000 1.232 100 L CA 1.501 56.370 54.840 0.049 0.000 0.915 100 L CB -0.888 41.199 42.059 0.046 0.000 1.184 100 L HN 0.946 nan 8.230 nan 0.000 0.491 101 G N 0.874 109.683 108.800 0.014 0.000 2.527 101 G HA2 -0.303 3.658 3.960 0.002 0.000 0.218 101 G HA3 -0.303 3.658 3.960 0.002 0.000 0.218 101 G C 0.393 175.272 174.900 -0.036 0.000 1.177 101 G CA 0.212 45.309 45.100 -0.004 0.000 0.695 101 G HN 0.850 nan 8.290 nan 0.000 0.517 102 Q N 2.925 122.699 119.800 -0.043 0.000 2.276 102 Q HA 0.329 4.670 4.340 0.002 0.000 0.267 102 Q C -2.272 173.648 176.000 -0.132 0.000 1.135 102 Q CA -1.292 54.472 55.803 -0.066 0.000 0.910 102 Q CB 0.328 29.039 28.738 -0.044 0.000 1.271 102 Q HN 0.296 nan 8.270 nan 0.000 0.417 103 P HA -0.056 nan 4.420 nan 0.000 0.261 103 P C -0.641 176.496 177.300 -0.272 0.000 1.173 103 P CA 0.495 63.459 63.100 -0.227 0.000 0.760 103 P CB 0.534 32.147 31.700 -0.146 0.000 0.783 104 N N 1.162 119.579 118.700 -0.472 0.000 3.343 104 N HA 0.489 5.230 4.740 0.002 0.000 0.330 104 N C -1.308 173.996 175.510 -0.343 0.000 1.560 104 N CA -0.363 52.459 53.050 -0.380 0.000 0.752 104 N CB 1.795 40.045 38.487 -0.395 0.000 1.863 104 N HN 0.100 nan 8.380 nan 0.000 0.636 105 T N 1.009 115.505 114.554 -0.097 0.000 2.921 105 T HA 0.412 4.763 4.350 0.002 0.000 0.297 105 T C -1.053 173.700 174.700 0.088 0.000 1.013 105 T CA -0.402 61.722 62.100 0.040 0.000 0.990 105 T CB 1.531 70.419 68.868 0.033 0.000 1.023 105 T HN 0.273 nan 8.240 nan 0.000 0.447 106 L N 4.303 125.468 121.223 -0.096 0.000 2.275 106 L HA 0.630 4.972 4.340 0.002 0.000 0.288 106 L C -0.898 175.656 176.870 -0.526 0.000 1.046 106 L CA -0.445 54.074 54.840 -0.534 0.000 0.805 106 L CB 0.435 41.796 42.059 -1.163 0.000 1.193 106 L HN 0.604 nan 8.230 nan 0.000 0.426 107 I N 4.329 124.581 120.570 -0.530 0.000 2.404 107 I HA 0.303 4.474 4.170 0.002 0.000 0.293 107 I C -0.669 175.091 176.117 -0.594 0.000 0.992 107 I CA -0.481 60.443 61.300 -0.626 0.000 1.149 107 I CB 1.682 39.136 38.000 -0.910 0.000 1.315 107 I HN 0.529 nan 8.210 nan 0.000 0.446 108 c N 7.346 125.783 118.600 -0.271 0.000 2.281 108 c HA 0.486 5.057 4.570 0.002 0.000 0.323 108 c C -0.414 173.506 174.090 -0.283 0.000 1.270 108 c CA -0.651 55.483 56.329 -0.325 0.000 1.559 108 c CB -0.176 42.005 42.510 -0.549 0.000 2.239 108 c HN 0.653 nan 8.230 nan 0.000 0.488 109 F N 7.647 127.398 119.950 -0.332 0.000 2.313 109 F HA 0.602 5.130 4.527 0.002 0.000 0.369 109 F C -0.347 175.369 175.800 -0.140 0.000 1.109 109 F CA -0.552 57.329 58.000 -0.198 0.000 1.132 109 F CB 0.746 39.713 39.000 -0.056 0.000 1.291 109 F HN 0.401 nan 8.300 nan 0.000 0.496 110 V N 5.764 125.292 119.914 -0.643 0.000 2.465 110 V HA 0.339 4.461 4.120 0.002 0.000 0.279 110 V C -0.259 175.380 176.094 -0.758 0.000 1.045 110 V CA -0.398 61.563 62.300 -0.565 0.000 0.938 110 V CB 1.331 32.941 31.823 -0.355 0.000 0.986 110 V HN 0.684 nan 8.190 nan 0.000 0.467 111 D N 2.803 122.859 120.400 -0.573 0.000 2.585 111 D HA 0.316 4.957 4.640 0.002 0.000 0.254 111 D C 0.125 176.355 176.300 -0.117 0.000 1.067 111 D CA -0.784 52.991 54.000 -0.376 0.000 1.090 111 D CB 1.242 41.826 40.800 -0.360 0.000 1.408 111 D HN 0.564 nan 8.370 nan 0.000 0.554 112 N N 0.063 118.757 118.700 -0.010 0.000 2.688 112 N HA -0.183 4.558 4.740 0.002 0.000 0.258 112 N C -1.179 174.360 175.510 0.049 0.000 1.016 112 N CA 0.471 53.541 53.050 0.033 0.000 0.747 112 N CB -1.217 37.281 38.487 0.018 0.000 0.895 112 N HN 0.348 nan 8.380 nan 0.000 0.543 113 I N 1.102 121.730 120.570 0.096 0.000 2.321 113 I HA 0.490 4.661 4.170 0.002 0.000 0.291 113 I C -0.279 175.971 176.117 0.221 0.000 0.998 113 I CA -0.674 60.642 61.300 0.026 0.000 1.227 113 I CB 0.654 38.685 38.000 0.052 0.000 1.368 113 I HN 0.198 nan 8.210 nan 0.000 0.466 114 F N 9.404 129.339 119.950 -0.024 0.000 2.656 114 F HA 0.374 4.902 4.527 0.002 0.000 0.326 114 F C -2.702 173.251 175.800 0.255 0.000 1.109 114 F CA -1.231 56.844 58.000 0.126 0.000 1.086 114 F CB 1.862 40.960 39.000 0.163 0.000 1.324 114 F HN 0.208 nan 8.300 nan 0.000 0.511 115 P HA 0.200 nan 4.420 nan 0.000 0.273 115 P C -2.702 174.211 177.300 -0.645 0.000 1.250 115 P CA -1.274 61.192 63.100 -1.056 0.000 0.793 115 P CB 0.284 31.572 31.700 -0.686 0.000 1.011 116 P HA 0.091 nan 4.420 nan 0.000 0.235 116 P C -0.754 175.764 177.300 -1.304 0.000 1.765 116 P CA 0.248 62.462 63.100 -1.477 0.000 1.034 116 P CB -0.348 30.110 31.700 -2.070 0.000 1.984 117 V N 4.654 124.081 119.914 -0.811 0.000 2.610 117 V HA 0.429 4.550 4.120 0.002 0.000 0.288 117 V C -0.140 175.687 176.094 -0.445 0.000 1.055 117 V CA -0.530 61.440 62.300 -0.549 0.000 0.902 117 V CB 2.301 33.697 31.823 -0.711 0.000 1.030 117 V HN 0.317 nan 8.190 nan 0.000 0.448 118 I N 3.229 123.691 120.570 -0.179 0.000 3.006 118 I HA 0.600 4.771 4.170 0.002 0.000 0.306 118 I C -1.556 174.480 176.117 -0.136 0.000 1.250 118 I CA -0.584 60.606 61.300 -0.183 0.000 0.996 118 I CB 2.800 40.690 38.000 -0.185 0.000 1.261 118 I HN 0.502 nan 8.210 nan 0.000 0.442 119 N N 6.430 125.046 118.700 -0.140 0.000 2.392 119 N HA 0.573 5.315 4.740 0.002 0.000 0.283 119 N C -1.357 174.058 175.510 -0.159 0.000 1.003 119 N CA -0.210 52.765 53.050 -0.125 0.000 0.892 119 N CB 2.068 40.499 38.487 -0.092 0.000 1.193 119 N HN 0.424 nan 8.380 nan 0.000 0.487 120 I N 1.968 122.426 120.570 -0.186 0.000 2.493 120 I HA 0.156 4.327 4.170 0.002 0.000 0.279 120 I C -0.075 175.879 176.117 -0.272 0.000 1.045 120 I CA -0.538 60.600 61.300 -0.270 0.000 1.106 120 I CB 1.560 39.370 38.000 -0.317 0.000 1.216 120 I HN 0.349 nan 8.210 nan 0.000 0.459 121 T N -0.022 114.368 114.554 -0.273 0.000 2.912 121 T HA 0.604 4.955 4.350 0.002 0.000 0.288 121 T C -0.961 173.570 174.700 -0.282 0.000 1.030 121 T CA -0.685 61.309 62.100 -0.178 0.000 1.020 121 T CB 1.590 70.418 68.868 -0.066 0.000 1.056 121 T HN 0.283 nan 8.240 nan 0.000 0.480 122 W N 0.827 122.091 121.300 -0.061 0.000 2.448 122 W HA 0.711 5.373 4.660 0.003 0.000 0.339 122 W C -0.547 175.971 176.519 -0.002 0.000 1.124 122 W CA -1.071 56.239 57.345 -0.059 0.000 1.262 122 W CB 1.204 30.600 29.460 -0.106 0.000 1.251 122 W HN 0.491 nan 8.180 nan 0.000 0.597 123 L N 2.705 124.114 121.223 0.310 0.000 2.381 123 L HA 0.514 4.855 4.340 0.002 0.000 0.274 123 L C -0.168 176.900 176.870 0.329 0.000 0.988 123 L CA -1.171 53.809 54.840 0.234 0.000 0.824 123 L CB 1.990 44.127 42.059 0.130 0.000 1.263 123 L HN 0.371 nan 8.230 nan 0.000 0.410 124 R N 4.186 124.844 120.500 0.265 0.000 2.239 124 R HA 0.291 4.632 4.340 0.002 0.000 0.332 124 R C -0.458 175.865 176.300 0.039 0.000 0.988 124 R CA -0.347 55.873 56.100 0.200 0.000 0.859 124 R CB 0.374 30.849 30.300 0.291 0.000 1.148 124 R HN 0.720 nan 8.270 nan 0.000 0.482 125 N N 2.855 121.521 118.700 -0.056 0.000 2.740 125 N HA -0.209 4.533 4.740 0.002 0.000 0.248 125 N C -0.814 174.711 175.510 0.025 0.000 1.062 125 N CA 1.547 54.580 53.050 -0.028 0.000 0.704 125 N CB -1.481 36.986 38.487 -0.034 0.000 0.968 125 N HN 0.831 nan 8.380 nan 0.000 0.547 126 S N -3.177 112.553 115.700 0.050 0.000 3.382 126 S HA -0.250 4.221 4.470 0.002 0.000 0.293 126 S C 0.059 174.693 174.600 0.056 0.000 1.262 126 S CA 1.441 59.675 58.200 0.058 0.000 0.969 126 S CB -0.850 62.380 63.200 0.048 0.000 1.136 126 S HN 0.673 nan 8.310 nan 0.000 0.635 127 K N 1.528 121.969 120.400 0.068 0.000 2.244 127 K HA 0.548 4.869 4.320 0.002 0.000 0.260 127 K C 0.063 176.717 176.600 0.091 0.000 0.951 127 K CA -0.289 56.039 56.287 0.068 0.000 0.826 127 K CB 1.707 34.245 32.500 0.062 0.000 1.108 127 K HN 0.139 nan 8.250 nan 0.000 0.433 128 S N 2.347 118.093 115.700 0.076 0.000 2.515 128 S HA 0.054 4.525 4.470 0.002 0.000 0.285 128 S C -0.226 174.432 174.600 0.096 0.000 1.265 128 S CA -0.657 57.593 58.200 0.083 0.000 1.079 128 S CB 0.166 63.401 63.200 0.058 0.000 0.877 128 S HN 0.412 nan 8.310 nan 0.000 0.493 129 V N 5.302 125.293 119.914 0.128 0.000 2.483 129 V HA 0.812 4.934 4.120 0.002 0.000 0.295 129 V C 0.557 176.713 176.094 0.105 0.000 1.035 129 V CA 0.279 62.649 62.300 0.117 0.000 0.896 129 V CB 1.168 33.070 31.823 0.133 0.000 0.986 129 V HN 1.117 nan 8.190 nan 0.000 0.447 130 A N 4.625 127.491 122.820 0.076 0.000 2.579 130 A HA 0.361 4.682 4.320 0.002 0.000 0.220 130 A C 0.398 178.015 177.584 0.056 0.000 2.352 130 A CA 0.598 52.675 52.037 0.068 0.000 1.183 130 A CB -0.714 18.319 19.000 0.055 0.000 1.311 130 A HN 1.022 nan 8.150 nan 0.000 0.534 131 D N -0.812 119.614 120.400 0.044 0.000 2.667 131 D HA 0.321 4.962 4.640 0.002 0.000 0.226 131 D C 0.843 177.154 176.300 0.017 0.000 1.137 131 D CA 1.173 55.194 54.000 0.034 0.000 0.855 131 D CB -0.138 40.680 40.800 0.030 0.000 1.194 131 D HN 1.441 nan 8.370 nan 0.000 0.492 132 G N 0.241 109.050 108.800 0.016 0.000 2.176 132 G HA2 -0.176 3.785 3.960 0.002 0.000 0.232 132 G HA3 -0.176 3.785 3.960 0.002 0.000 0.232 132 G C -0.004 174.887 174.900 -0.014 0.000 0.986 132 G CA 0.018 45.111 45.100 -0.011 0.000 0.643 132 G HN 0.686 nan 8.290 nan 0.000 0.522 133 V N 1.063 120.999 119.914 0.037 0.000 2.398 133 V HA 0.654 4.775 4.120 0.002 0.000 0.286 133 V C -0.331 175.872 176.094 0.182 0.000 1.026 133 V CA -0.854 61.498 62.300 0.086 0.000 0.868 133 V CB 1.453 33.353 31.823 0.128 0.000 0.982 133 V HN 0.411 nan 8.190 nan 0.000 0.443 134 Y N 4.108 124.472 120.300 0.107 0.000 2.350 134 Y HA 0.639 5.190 4.550 0.002 0.000 0.338 134 Y C -0.339 175.687 175.900 0.211 0.000 0.961 134 Y CA -0.947 57.222 58.100 0.115 0.000 1.100 134 Y CB 1.647 40.138 38.460 0.052 0.000 1.179 134 Y HN 0.733 nan 8.280 nan 0.000 0.454 135 E N 3.511 123.327 120.200 -0.640 0.000 2.227 135 E HA 0.456 4.807 4.350 0.002 0.000 0.268 135 E C -0.596 175.517 176.600 -0.812 0.000 0.907 135 E CA -0.750 55.317 56.400 -0.554 0.000 0.786 135 E CB 1.552 31.068 29.700 -0.307 0.000 1.191 135 E HN 0.810 nan 8.360 nan 0.000 0.411 136 T N 0.179 114.462 114.554 -0.452 0.000 2.867 136 T HA 0.456 4.807 4.350 0.002 0.000 0.286 136 T C 0.461 174.979 174.700 -0.303 0.000 1.022 136 T CA -0.637 61.326 62.100 -0.228 0.000 0.933 136 T CB 1.245 70.235 68.868 0.203 0.000 1.280 136 T HN 0.280 nan 8.240 nan 0.000 0.566 137 S N -0.681 114.871 115.700 -0.247 0.000 2.671 137 S HA 0.561 5.032 4.470 0.002 0.000 0.272 137 S C -0.638 173.722 174.600 -0.401 0.000 1.174 137 S CA -0.626 57.328 58.200 -0.410 0.000 1.004 137 S CB -0.054 62.911 63.200 -0.393 0.000 1.077 137 S HN 0.539 nan 8.310 nan 0.000 0.553 138 F N 1.419 121.232 119.950 -0.228 0.000 2.424 138 F HA 0.422 4.950 4.527 0.002 0.000 0.356 138 F C -0.084 175.634 175.800 -0.136 0.000 1.110 138 F CA -0.439 57.483 58.000 -0.130 0.000 1.161 138 F CB 0.091 38.904 39.000 -0.312 0.000 1.115 138 F HN 0.279 nan 8.300 nan 0.000 0.507 139 F N 2.180 122.064 119.950 -0.110 0.000 2.370 139 F HA 0.481 5.010 4.527 0.002 0.000 0.324 139 F C 0.222 175.957 175.800 -0.109 0.000 1.116 139 F CA -0.946 56.885 58.000 -0.282 0.000 1.123 139 F CB 0.604 39.095 39.000 -0.848 0.000 1.238 139 F HN -0.007 nan 8.300 nan 0.000 0.536 140 V N 2.325 122.295 119.914 0.093 0.000 2.644 140 V HA 0.320 4.442 4.120 0.002 0.000 0.295 140 V C -0.213 175.908 176.094 0.044 0.000 1.053 140 V CA -0.860 61.452 62.300 0.020 0.000 0.987 140 V CB 1.290 33.121 31.823 0.013 0.000 1.006 140 V HN 0.615 nan 8.190 nan 0.000 0.472 141 N N 2.097 120.758 118.700 -0.065 0.000 2.314 141 N HA 0.314 5.056 4.740 0.002 0.000 0.304 141 N C 1.020 176.439 175.510 -0.151 0.000 1.073 141 N CA -0.760 52.279 53.050 -0.018 0.000 0.822 141 N CB 2.168 40.658 38.487 0.004 0.000 1.280 141 N HN 0.686 nan 8.380 nan 0.000 0.489 142 R N 0.559 120.967 120.500 -0.154 0.000 2.133 142 R HA -0.186 4.155 4.340 0.002 0.000 0.247 142 R C 0.259 176.214 176.300 -0.575 0.000 1.151 142 R CA 1.988 57.915 56.100 -0.289 0.000 0.971 142 R CB -0.450 29.732 30.300 -0.197 0.000 0.866 142 R HN 0.478 nan 8.270 nan 0.000 0.447 143 D N -0.234 119.911 120.400 -0.424 0.000 2.344 143 D HA -0.123 4.518 4.640 0.002 0.000 0.242 143 D C -0.351 175.674 176.300 -0.459 0.000 1.159 143 D CA -0.317 53.407 54.000 -0.460 0.000 0.859 143 D CB -0.730 39.923 40.800 -0.245 0.000 0.925 143 D HN 0.597 nan 8.370 nan 0.000 0.510 144 Y N -0.740 119.438 120.300 -0.203 0.000 4.079 144 Y HA -0.346 4.205 4.550 0.002 0.000 0.223 144 Y C 1.102 176.744 175.900 -0.430 0.000 1.155 144 Y CA 0.283 58.209 58.100 -0.291 0.000 1.805 144 Y CB -2.261 36.079 38.460 -0.201 0.000 1.571 144 Y HN 0.338 nan 8.280 nan 0.000 0.654 145 S N -0.785 114.726 115.700 -0.315 0.000 2.561 145 S HA 0.906 5.377 4.470 0.002 0.000 0.282 145 S C -0.465 173.804 174.600 -0.552 0.000 1.123 145 S CA -0.509 57.562 58.200 -0.213 0.000 1.011 145 S CB 1.753 64.938 63.200 -0.025 0.000 1.244 145 S HN 0.156 nan 8.310 nan 0.000 0.503 146 F N -0.316 119.732 119.950 0.164 0.000 2.726 146 F HA 0.605 5.133 4.527 0.002 0.000 0.324 146 F C -0.070 175.850 175.800 0.201 0.000 1.140 146 F CA -0.644 57.449 58.000 0.155 0.000 0.964 146 F CB 1.775 40.850 39.000 0.126 0.000 1.399 146 F HN 0.918 nan 8.300 nan 0.000 0.491 147 H N -0.051 119.261 119.070 0.405 0.000 3.038 147 H HA 0.559 5.116 4.556 0.002 0.000 0.362 147 H C -2.055 173.374 175.328 0.168 0.000 1.167 147 H CA -0.985 55.148 56.048 0.141 0.000 1.197 147 H CB 2.534 32.311 29.762 0.025 0.000 1.840 147 H HN 0.712 nan 8.280 nan 0.000 0.540 148 K N 3.018 123.463 120.400 0.075 0.000 2.444 148 K HA 0.529 4.850 4.320 0.002 0.000 0.252 148 K C -1.503 175.044 176.600 -0.088 0.000 0.993 148 K CA -0.857 55.409 56.287 -0.035 0.000 0.847 148 K CB 2.155 34.441 32.500 -0.357 0.000 1.340 148 K HN 0.438 nan 8.250 nan 0.000 0.446 149 L N 1.282 122.458 121.223 -0.079 0.000 2.370 149 L HA 0.502 4.844 4.340 0.002 0.000 0.266 149 L C -0.620 176.085 176.870 -0.276 0.000 1.002 149 L CA -0.716 54.018 54.840 -0.178 0.000 0.818 149 L CB 1.676 43.654 42.059 -0.136 0.000 1.325 149 L HN 0.744 nan 8.230 nan 0.000 0.418 150 S N 1.182 116.658 115.700 -0.374 0.000 2.536 150 S HA 0.772 5.243 4.470 0.002 0.000 0.287 150 S C -1.589 172.928 174.600 -0.139 0.000 1.101 150 S CA -0.315 57.807 58.200 -0.130 0.000 0.950 150 S CB 1.133 64.325 63.200 -0.014 0.000 1.056 150 S HN 0.333 nan 8.310 nan 0.000 0.481 151 Y N 2.568 122.957 120.300 0.148 0.000 2.409 151 Y HA 0.656 5.207 4.550 0.001 0.000 0.343 151 Y C -0.241 175.516 175.900 -0.240 0.000 0.973 151 Y CA -0.861 57.237 58.100 -0.003 0.000 1.064 151 Y CB 1.560 40.072 38.460 0.087 0.000 1.207 151 Y HN 0.519 nan 8.280 nan 0.000 0.452 152 L N 3.234 124.158 121.223 -0.499 0.000 2.385 152 L HA 0.586 4.927 4.340 0.002 0.000 0.273 152 L C -0.615 176.046 176.870 -0.348 0.000 0.990 152 L CA -0.759 53.660 54.840 -0.702 0.000 0.821 152 L CB 2.084 43.155 42.059 -1.647 0.000 1.279 152 L HN 0.833 nan 8.230 nan 0.000 0.412 153 T N 1.285 115.729 114.554 -0.182 0.000 2.743 153 T HA 0.575 4.926 4.350 0.002 0.000 0.293 153 T C -0.479 174.224 174.700 0.005 0.000 0.945 153 T CA -0.457 61.602 62.100 -0.069 0.000 1.030 153 T CB 0.637 69.465 68.868 -0.067 0.000 0.912 153 T HN 0.386 nan 8.240 nan 0.000 0.483 154 F N 1.309 121.129 119.950 -0.218 0.000 2.692 154 F HA 0.796 5.325 4.527 0.003 0.000 0.320 154 F C -1.581 174.205 175.800 -0.022 0.000 1.123 154 F CA -2.328 55.592 58.000 -0.135 0.000 0.961 154 F CB 1.058 39.910 39.000 -0.247 0.000 1.383 154 F HN 0.304 nan 8.300 nan 0.000 0.483 155 I N 3.118 123.713 120.570 0.043 0.000 2.359 155 I HA 0.283 4.454 4.170 0.002 0.000 0.284 155 I C -2.445 173.735 176.117 0.106 0.000 1.018 155 I CA -2.432 58.835 61.300 -0.055 0.000 1.173 155 I CB 0.657 38.678 38.000 0.035 0.000 1.326 155 I HN 0.347 nan 8.210 nan 0.000 0.462 156 P HA -0.002 nan 4.420 nan 0.000 0.255 156 P C -0.328 177.091 177.300 0.198 0.000 1.173 156 P CA 0.571 63.809 63.100 0.229 0.000 0.780 156 P CB 0.226 31.988 31.700 0.104 0.000 0.758 157 S N 1.173 117.022 115.700 0.247 0.000 2.566 157 S HA 0.267 4.739 4.470 0.002 0.000 0.273 157 S C 0.079 174.736 174.600 0.094 0.000 1.157 157 S CA -0.760 57.520 58.200 0.135 0.000 0.938 157 S CB 1.174 64.441 63.200 0.111 0.000 1.087 157 S HN 0.112 nan 8.310 nan 0.000 0.474 158 D N 1.307 121.735 120.400 0.046 0.000 2.378 158 D HA -0.014 4.628 4.640 0.002 0.000 0.222 158 D C 0.750 177.042 176.300 -0.012 0.000 0.980 158 D CA 0.808 54.810 54.000 0.004 0.000 0.907 158 D CB -0.017 40.781 40.800 -0.003 0.000 0.899 158 D HN 0.647 nan 8.370 nan 0.000 0.527 159 D N 0.466 120.867 120.400 0.002 0.000 2.371 159 D HA -0.029 4.612 4.640 0.002 0.000 0.221 159 D C -0.023 176.252 176.300 -0.043 0.000 0.986 159 D CA 0.799 54.793 54.000 -0.010 0.000 0.899 159 D CB 0.220 41.025 40.800 0.008 0.000 0.902 159 D HN 0.281 nan 8.370 nan 0.000 0.530 160 D N 0.699 121.049 120.400 -0.082 0.000 2.732 160 D HA 0.269 4.910 4.640 0.002 0.000 0.229 160 D C -0.035 176.069 176.300 -0.327 0.000 1.152 160 D CA -0.567 53.303 54.000 -0.218 0.000 0.854 160 D CB 2.777 43.399 40.800 -0.297 0.000 1.590 160 D HN -0.097 nan 8.370 nan 0.000 0.468 161 I N -1.266 119.068 120.570 -0.393 0.000 2.569 161 I HA 0.567 4.738 4.170 0.002 0.000 0.296 161 I C -1.460 174.354 176.117 -0.506 0.000 1.028 161 I CA -0.636 60.461 61.300 -0.339 0.000 1.082 161 I CB 0.902 38.864 38.000 -0.063 0.000 1.264 161 I HN 0.228 nan 8.210 nan 0.000 0.429 162 Y N 2.812 123.041 120.300 -0.118 0.000 2.587 162 Y HA 0.707 5.258 4.550 0.001 0.000 0.337 162 Y C -0.783 175.021 175.900 -0.162 0.000 1.065 162 Y CA -0.584 57.485 58.100 -0.052 0.000 1.126 162 Y CB 1.616 40.098 38.460 0.037 0.000 1.279 162 Y HN 0.697 nan 8.280 nan 0.000 0.489 163 D N -1.197 119.315 120.400 0.187 0.000 2.878 163 D HA 0.169 4.810 4.640 0.002 0.000 0.211 163 D C -1.606 174.681 176.300 -0.021 0.000 1.271 163 D CA -0.569 53.463 54.000 0.053 0.000 0.845 163 D CB 0.452 41.264 40.800 0.020 0.000 1.679 163 D HN 0.584 nan 8.370 nan 0.000 0.536 164 c N 2.754 121.214 118.600 -0.234 0.000 2.349 164 c HA 0.442 5.013 4.570 0.002 0.000 0.348 164 c C 0.359 174.222 174.090 -0.379 0.000 1.223 164 c CA -0.481 55.468 56.329 -0.633 0.000 1.746 164 c CB -1.114 40.905 42.510 -0.818 0.000 2.360 164 c HN 0.518 nan 8.230 nan 0.000 0.533 165 K N 5.585 125.779 120.400 -0.343 0.000 2.267 165 K HA 0.498 4.819 4.320 0.002 0.000 0.282 165 K C -0.907 175.556 176.600 -0.227 0.000 1.078 165 K CA -0.310 55.855 56.287 -0.204 0.000 0.903 165 K CB 0.713 33.139 32.500 -0.124 0.000 1.111 165 K HN 0.643 nan 8.250 nan 0.000 0.475 166 V N 4.339 124.146 119.914 -0.178 0.000 2.398 166 V HA 0.268 4.390 4.120 0.002 0.000 0.286 166 V C -0.374 175.665 176.094 -0.092 0.000 1.026 166 V CA -0.626 61.577 62.300 -0.161 0.000 0.868 166 V CB 1.375 33.103 31.823 -0.157 0.000 0.982 166 V HN 0.800 nan 8.190 nan 0.000 0.443 167 E N 3.359 123.508 120.200 -0.084 0.000 2.218 167 E HA 0.573 4.924 4.350 0.002 0.000 0.263 167 E C -1.526 175.061 176.600 -0.022 0.000 0.879 167 E CA -0.569 55.805 56.400 -0.042 0.000 0.762 167 E CB 1.401 31.072 29.700 -0.049 0.000 1.166 167 E HN 0.857 nan 8.360 nan 0.000 0.415 168 H N 2.898 121.887 119.070 -0.135 0.000 3.016 168 H HA 0.250 4.807 4.556 0.002 0.000 0.362 168 H C -0.269 175.011 175.328 -0.080 0.000 1.233 168 H CA -0.738 55.175 56.048 -0.225 0.000 1.124 168 H CB 0.594 30.249 29.762 -0.178 0.000 1.850 168 H HN 0.520 nan 8.280 nan 0.000 0.549 169 W N 1.820 122.703 121.300 -0.694 0.000 2.425 169 W HA 0.074 4.736 4.660 0.002 0.000 0.277 169 W C 1.713 177.962 176.519 -0.449 0.000 1.231 169 W CA 1.230 58.283 57.345 -0.487 0.000 1.248 169 W CB -1.010 28.205 29.460 -0.408 0.000 1.117 169 W HN 0.783 nan 8.180 nan 0.000 0.568 170 G N 0.208 108.717 108.800 -0.484 0.000 2.848 170 G HA2 0.177 4.138 3.960 0.002 0.000 0.208 170 G HA3 0.177 4.138 3.960 0.002 0.000 0.208 170 G C 0.359 175.277 174.900 0.031 0.000 1.152 170 G CA -0.115 44.945 45.100 -0.066 0.000 0.789 170 G HN -0.012 nan 8.290 nan 0.000 0.531 171 L N 0.164 121.395 121.223 0.014 0.000 2.322 171 L HA 0.379 4.720 4.340 0.002 0.000 0.281 171 L C 0.708 177.593 176.870 0.026 0.000 1.014 171 L CA -0.908 53.954 54.840 0.037 0.000 0.815 171 L CB 2.056 44.143 42.059 0.046 0.000 1.247 171 L HN -0.018 nan 8.230 nan 0.000 0.421 172 E N 1.174 121.388 120.200 0.023 0.000 2.153 172 E HA -0.144 4.207 4.350 0.002 0.000 0.194 172 E C 0.116 176.726 176.600 0.017 0.000 0.988 172 E CA 0.973 57.384 56.400 0.018 0.000 0.811 172 E CB -0.028 29.680 29.700 0.014 0.000 0.746 172 E HN 0.557 nan 8.360 nan 0.000 0.466 173 E N -1.311 118.899 120.200 0.017 0.000 2.388 173 E HA 0.300 4.651 4.350 0.002 0.000 0.280 173 E C -2.948 173.658 176.600 0.011 0.000 1.019 173 E CA -2.494 53.915 56.400 0.015 0.000 0.806 173 E CB 0.357 30.063 29.700 0.011 0.000 1.246 173 E HN -0.280 nan 8.360 nan 0.000 0.443 174 P HA 0.055 nan 4.420 nan 0.000 0.266 174 P C -0.281 177.014 177.300 -0.008 0.000 1.180 174 P CA 0.057 63.154 63.100 -0.006 0.000 0.765 174 P CB 0.437 32.130 31.700 -0.010 0.000 0.806 175 V N 0.610 120.511 119.914 -0.021 0.000 3.001 175 V HA 0.830 4.951 4.120 0.002 0.000 0.314 175 V C -1.180 174.891 176.094 -0.039 0.000 1.099 175 V CA -1.175 61.113 62.300 -0.019 0.000 0.989 175 V CB 1.847 33.661 31.823 -0.016 0.000 1.040 175 V HN 0.273 nan 8.190 nan 0.000 0.434 176 L N 0.119 121.332 121.223 -0.017 0.000 2.470 176 L HA 0.757 5.099 4.340 0.002 0.000 0.268 176 L C -0.590 176.292 176.870 0.021 0.000 0.964 176 L CA -1.135 53.692 54.840 -0.022 0.000 0.839 176 L CB 1.490 43.551 42.059 0.005 0.000 1.276 176 L HN 0.661 nan 8.230 nan 0.000 0.403 177 K N 2.197 122.591 120.400 -0.009 0.000 2.273 177 K HA 0.299 4.621 4.320 0.002 0.000 0.287 177 K C -0.260 176.415 176.600 0.125 0.000 1.089 177 K CA -0.015 56.302 56.287 0.051 0.000 0.909 177 K CB 0.034 32.535 32.500 0.003 0.000 1.123 177 K HN 0.699 nan 8.250 nan 0.000 0.473 178 H N 2.918 122.044 119.070 0.094 0.000 2.615 178 H HA 0.194 4.751 4.556 0.002 0.000 0.363 178 H C -1.168 174.312 175.328 0.253 0.000 1.148 178 H CA 0.322 56.453 56.048 0.139 0.000 1.401 178 H CB 0.658 30.464 29.762 0.073 0.000 1.461 178 H HN 0.748 nan 8.280 nan 0.000 0.588 179 W N 4.575 125.771 121.300 -0.172 0.000 3.827 179 W HA 0.203 4.864 4.660 0.001 0.000 0.307 179 W C -1.713 174.777 176.519 -0.049 0.000 1.204 179 W CA -0.472 56.870 57.345 -0.004 0.000 1.250 179 W CB 0.794 30.275 29.460 0.036 0.000 1.281 179 W HN 0.646 nan 8.180 nan 0.000 0.494 180 E N 5.673 125.417 120.200 -0.759 0.000 2.343 180 E HA 0.475 4.826 4.350 0.002 0.000 0.270 180 E C -2.237 173.719 176.600 -1.073 0.000 0.895 180 E CA -2.027 53.967 56.400 -0.677 0.000 0.767 180 E CB 2.780 32.336 29.700 -0.239 0.000 1.248 180 E HN 0.166 nan 8.360 nan 0.000 0.440 181 P HA -0.090 nan 4.420 nan 0.000 0.236 181 P C -0.137 177.044 177.300 -0.199 0.000 1.172 181 P CA 0.641 63.552 63.100 -0.314 0.000 0.759 181 P CB 0.336 32.056 31.700 0.034 0.000 0.843 182 E N 0.000 120.061 120.200 -0.232 0.000 2.725 182 E HA 0.000 4.351 4.350 0.002 0.000 0.291 182 E CA 0.000 56.320 56.400 -0.133 0.000 0.976 182 E CB 0.000 29.628 29.700 -0.119 0.000 0.812 182 E HN 0.000 nan 8.360 nan 0.000 0.440