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 1i7z_1_C DATA FIRST_RESID 1 DATA SEQUENCE DLVLTQSPAS LAVSLGQRAT IScRASTSGY NYMHWYQQKP GQPPKLLIYL DATA SEQUENCE ASNLASGVPA RFSGSGSGTD FTLNIHPVEE EDAATYYcLY SREFPWTFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.292 176.300 -0.013 0.000 2.045 1 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 1 D CB 0.000 40.806 40.800 0.011 0.000 0.688 2 L N 2.946 124.146 121.223 -0.038 0.000 2.525 2 L HA 0.313 4.653 4.340 -0.000 0.000 0.278 2 L C -1.129 175.728 176.870 -0.023 0.000 1.218 2 L CA 0.705 55.503 54.840 -0.070 0.000 0.878 2 L CB 0.834 42.788 42.059 -0.176 0.000 1.127 2 L HN 0.239 nan 8.230 nan 0.000 0.492 3 V N 6.493 126.399 119.914 -0.015 0.000 2.623 3 V HA 0.410 4.530 4.120 -0.000 0.000 0.304 3 V C -0.363 175.746 176.094 0.025 0.000 1.054 3 V CA -0.633 61.679 62.300 0.020 0.000 0.882 3 V CB 1.763 33.603 31.823 0.028 0.000 1.002 3 V HN 0.607 nan 8.190 nan 0.000 0.424 4 L N 3.847 125.098 121.223 0.046 0.000 2.322 4 L HA 0.754 5.093 4.340 -0.000 0.000 0.281 4 L C -0.176 176.739 176.870 0.076 0.000 1.014 4 L CA -0.250 54.620 54.840 0.051 0.000 0.815 4 L CB 2.157 44.237 42.059 0.035 0.000 1.247 4 L HN 0.589 nan 8.230 nan 0.000 0.421 5 T N 1.982 116.583 114.554 0.078 0.000 2.841 5 T HA 0.386 4.735 4.350 -0.000 0.000 0.285 5 T C -0.518 174.246 174.700 0.106 0.000 0.991 5 T CA -0.740 61.413 62.100 0.088 0.000 0.966 5 T CB 1.812 70.724 68.868 0.074 0.000 0.962 5 T HN 0.466 nan 8.240 nan 0.000 0.438 6 Q N 1.335 121.206 119.800 0.118 0.000 2.205 6 Q HA 0.759 5.099 4.340 -0.000 0.000 0.249 6 Q C -0.680 175.396 176.000 0.125 0.000 0.948 6 Q CA -0.926 54.967 55.803 0.151 0.000 0.895 6 Q CB 1.529 30.371 28.738 0.173 0.000 1.249 6 Q HN 0.537 nan 8.270 nan 0.000 0.458 7 S N 1.866 117.648 115.700 0.137 0.000 2.619 7 S HA 0.496 4.966 4.470 -0.000 0.000 0.280 7 S C -2.515 172.141 174.600 0.094 0.000 1.150 7 S CA -0.978 57.282 58.200 0.100 0.000 0.978 7 S CB 1.834 65.085 63.200 0.085 0.000 1.041 7 S HN 0.454 nan 8.310 nan 0.000 0.485 8 P HA 0.459 nan 4.420 nan 0.000 0.284 8 P C 0.313 177.655 177.300 0.070 0.000 1.292 8 P CA -0.570 62.568 63.100 0.064 0.000 0.800 8 P CB 0.862 32.592 31.700 0.051 0.000 1.188 9 A N -0.319 122.536 122.820 0.059 0.000 2.016 9 A HA 0.089 4.409 4.320 -0.000 0.000 0.217 9 A C 1.198 178.814 177.584 0.052 0.000 1.162 9 A CA 1.345 53.415 52.037 0.054 0.000 0.662 9 A CB -0.633 18.395 19.000 0.047 0.000 0.812 9 A HN 0.589 nan 8.150 nan 0.000 0.450 10 S N -0.888 114.845 115.700 0.055 0.000 2.572 10 S HA 0.619 5.089 4.470 -0.000 0.000 0.274 10 S C -0.995 173.642 174.600 0.062 0.000 1.150 10 S CA -0.493 57.744 58.200 0.061 0.000 0.944 10 S CB 0.917 64.150 63.200 0.055 0.000 1.071 10 S HN 1.020 nan 8.310 nan 0.000 0.479 11 L N 2.199 123.464 121.223 0.071 0.000 2.465 11 L HA 1.067 5.407 4.340 -0.000 0.000 0.257 11 L C -1.057 175.858 176.870 0.076 0.000 0.988 11 L CA -1.055 53.822 54.840 0.062 0.000 0.827 11 L CB 1.707 43.793 42.059 0.044 0.000 1.397 11 L HN 0.757 nan 8.230 nan 0.000 0.410 12 A N 2.636 125.499 122.820 0.072 0.000 2.330 12 A HA 0.847 5.167 4.320 -0.000 0.000 0.313 12 A C -0.990 176.630 177.584 0.059 0.000 1.124 12 A CA -0.576 51.515 52.037 0.090 0.000 0.774 12 A CB 1.730 20.802 19.000 0.120 0.000 1.198 12 A HN 0.582 nan 8.150 nan 0.000 0.465 13 V N 1.841 121.780 119.914 0.041 0.000 2.656 13 V HA 0.405 4.524 4.120 -0.000 0.000 0.307 13 V C 0.431 176.519 176.094 -0.009 0.000 1.051 13 V CA -0.679 61.626 62.300 0.008 0.000 0.893 13 V CB 2.082 33.893 31.823 -0.020 0.000 0.999 13 V HN 0.928 nan 8.190 nan 0.000 0.426 14 S N 3.619 119.309 115.700 -0.016 0.000 2.562 14 S HA 0.295 4.765 4.470 -0.000 0.000 0.281 14 S C -0.075 174.484 174.600 -0.069 0.000 1.333 14 S CA -0.310 57.867 58.200 -0.038 0.000 1.052 14 S CB 0.569 63.752 63.200 -0.027 0.000 0.884 14 S HN 0.602 nan 8.310 nan 0.000 0.506 15 L N 3.424 124.593 121.223 -0.089 0.000 2.601 15 L HA 0.359 4.699 4.340 -0.000 0.000 0.277 15 L C 1.294 178.097 176.870 -0.111 0.000 1.219 15 L CA 1.934 56.712 54.840 -0.105 0.000 0.915 15 L CB -0.664 41.330 42.059 -0.109 0.000 1.160 15 L HN 0.953 nan 8.230 nan 0.000 0.494 16 G N 2.095 110.807 108.800 -0.147 0.000 2.258 16 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.233 16 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.233 16 G C 0.530 175.288 174.900 -0.236 0.000 1.006 16 G CA 0.175 45.163 45.100 -0.187 0.000 0.620 16 G HN 0.671 nan 8.290 nan 0.000 0.511 17 Q N 0.121 119.829 119.800 -0.153 0.000 2.370 17 Q HA 0.539 4.878 4.340 -0.000 0.000 0.186 17 Q C 0.611 176.555 176.000 -0.094 0.000 1.093 17 Q CA -0.293 55.452 55.803 -0.097 0.000 1.142 17 Q CB 0.473 29.185 28.738 -0.043 0.000 1.175 17 Q HN 0.560 nan 8.270 nan 0.000 0.625 18 R N -0.481 120.040 120.500 0.035 0.000 2.393 18 R HA 0.616 4.956 4.340 -0.000 0.000 0.310 18 R C -1.360 174.925 176.300 -0.025 0.000 0.968 18 R CA -0.234 55.905 56.100 0.065 0.000 0.867 18 R CB 1.086 31.494 30.300 0.180 0.000 1.124 18 R HN 0.609 nan 8.270 nan 0.000 0.450 19 A N 2.818 125.591 122.820 -0.078 0.000 2.317 19 A HA 0.551 4.870 4.320 -0.000 0.000 0.327 19 A C -0.945 176.560 177.584 -0.131 0.000 1.178 19 A CA -0.543 51.432 52.037 -0.103 0.000 0.817 19 A CB 1.658 20.576 19.000 -0.138 0.000 1.189 19 A HN 0.703 nan 8.150 nan 0.000 0.489 20 T N 2.856 117.348 114.554 -0.104 0.000 2.840 20 T HA 0.558 4.908 4.350 -0.000 0.000 0.287 20 T C -0.540 174.105 174.700 -0.091 0.000 0.991 20 T CA 0.028 62.061 62.100 -0.110 0.000 0.964 20 T CB 0.555 69.384 68.868 -0.066 0.000 0.954 20 T HN 0.462 nan 8.240 nan 0.000 0.438 21 I N 2.420 122.906 120.570 -0.139 0.000 2.406 21 I HA 0.407 4.576 4.170 -0.000 0.000 0.290 21 I C 0.159 176.321 176.117 0.075 0.000 0.999 21 I CA -0.629 60.643 61.300 -0.047 0.000 1.124 21 I CB 1.919 39.859 38.000 -0.101 0.000 1.289 21 I HN 0.528 nan 8.210 nan 0.000 0.441 22 S N 4.287 120.102 115.700 0.192 0.000 2.608 22 S HA 0.525 4.994 4.470 -0.000 0.000 0.291 22 S C -0.859 173.975 174.600 0.390 0.000 1.146 22 S CA -0.587 57.782 58.200 0.282 0.000 1.043 22 S CB 1.944 65.242 63.200 0.162 0.000 1.037 22 S HN 0.729 nan 8.310 nan 0.000 0.520 23 c N 2.735 121.576 118.600 0.401 0.000 2.551 23 c HA 0.767 5.337 4.570 -0.000 0.000 0.332 23 c C -0.896 173.339 174.090 0.241 0.000 1.139 23 c CA -0.633 55.858 56.329 0.270 0.000 1.328 23 c CB 0.829 43.399 42.510 0.100 0.000 1.903 23 c HN 1.001 nan 8.230 nan 0.000 0.459 24 R N 4.331 124.928 120.500 0.161 0.000 2.360 24 R HA 0.752 5.092 4.340 -0.000 0.000 0.318 24 R C -0.284 176.082 176.300 0.110 0.000 0.950 24 R CA 0.100 56.281 56.100 0.135 0.000 0.837 24 R CB 1.174 31.528 30.300 0.089 0.000 1.165 24 R HN 0.983 nan 8.270 nan 0.000 0.458 25 A N 2.495 125.395 122.820 0.132 0.000 2.322 25 A HA 0.310 4.630 4.320 -0.000 0.000 0.269 25 A C 0.698 178.306 177.584 0.040 0.000 1.094 25 A CA -0.013 52.068 52.037 0.074 0.000 0.807 25 A CB 0.617 19.674 19.000 0.094 0.000 1.047 25 A HN 0.986 nan 8.150 nan 0.000 0.487 26 S N 0.760 116.466 115.700 0.010 0.000 2.650 26 S HA 0.169 4.639 4.470 -0.000 0.000 0.219 26 S C 0.760 175.357 174.600 -0.005 0.000 0.960 26 S CA 0.974 59.177 58.200 0.005 0.000 0.925 26 S CB -0.328 62.872 63.200 0.001 0.000 0.775 26 S HN 0.758 nan 8.310 nan 0.000 0.525 27 T N 0.185 114.796 114.554 0.095 0.000 2.560 27 T HA 0.348 4.698 4.350 -0.000 0.000 0.208 27 T C 1.124 175.891 174.700 0.112 0.000 0.757 27 T CA 0.001 62.185 62.100 0.140 0.000 1.366 27 T CB -0.035 68.978 68.868 0.242 0.000 1.689 27 T HN 0.129 nan 8.240 nan 0.000 0.447 28 S N 0.912 116.706 115.700 0.157 0.000 2.563 28 S HA -0.071 4.399 4.470 -0.000 0.000 0.236 28 S C 1.864 176.514 174.600 0.084 0.000 1.085 28 S CA 1.748 60.033 58.200 0.142 0.000 1.341 28 S CB -1.041 62.291 63.200 0.220 0.000 1.186 28 S HN 0.875 nan 8.310 nan 0.000 0.408 29 G N -0.898 107.946 108.800 0.073 0.000 3.192 29 G HA2 0.302 4.262 3.960 -0.000 0.000 0.239 29 G HA3 0.302 4.262 3.960 -0.000 0.000 0.239 29 G C -0.480 174.273 174.900 -0.245 0.000 1.084 29 G CA -0.301 44.732 45.100 -0.113 0.000 0.784 29 G HN 0.387 nan 8.290 nan 0.000 0.540 30 Y N 1.928 122.128 120.300 -0.166 0.000 2.365 30 Y HA 0.326 4.876 4.550 -0.000 0.000 0.340 30 Y C 0.041 175.625 175.900 -0.526 0.000 1.016 30 Y CA -0.960 56.900 58.100 -0.399 0.000 1.196 30 Y CB 0.778 38.848 38.460 -0.651 0.000 1.167 30 Y HN -0.036 nan 8.280 nan 0.000 0.509 31 N N 4.039 122.597 118.700 -0.236 0.000 2.609 31 N HA 0.073 4.813 4.740 -0.000 0.000 0.234 31 N C -1.174 174.241 175.510 -0.159 0.000 1.001 31 N CA -0.524 52.486 53.050 -0.067 0.000 0.926 31 N CB 0.371 38.943 38.487 0.143 0.000 1.130 31 N HN 0.570 nan 8.380 nan 0.000 0.510 32 Y N 1.200 121.538 120.300 0.064 0.000 3.028 32 Y HA 0.161 4.711 4.550 -0.000 0.000 0.381 32 Y C 0.463 176.053 175.900 -0.517 0.000 1.139 32 Y CA -0.266 57.756 58.100 -0.130 0.000 2.013 32 Y CB -0.303 38.180 38.460 0.038 0.000 2.146 32 Y HN 0.385 nan 8.280 nan 0.000 0.412 33 M N 1.438 120.590 119.600 -0.746 0.000 2.395 33 M HA 0.451 4.930 4.480 -0.000 0.000 0.307 33 M C -1.371 174.282 176.300 -1.077 0.000 1.091 33 M CA -0.596 54.073 55.300 -1.050 0.000 0.919 33 M CB 1.175 32.786 32.600 -1.649 0.000 1.662 33 M HN 0.190 nan 8.290 nan 0.000 0.440 34 H N 1.873 120.681 119.070 -0.436 0.000 2.797 34 H HA 0.514 5.069 4.556 -0.000 0.000 0.372 34 H C -1.681 173.426 175.328 -0.369 0.000 1.168 34 H CA -0.487 55.388 56.048 -0.289 0.000 1.163 34 H CB 1.160 30.768 29.762 -0.257 0.000 1.778 34 H HN 0.760 nan 8.280 nan 0.000 0.551 35 W N 0.776 122.074 121.300 -0.003 0.000 2.736 35 W HA 0.459 5.119 4.660 -0.000 0.000 0.335 35 W C -1.002 175.499 176.519 -0.031 0.000 1.059 35 W CA -0.523 56.864 57.345 0.070 0.000 1.226 35 W CB 1.242 30.757 29.460 0.090 0.000 1.416 35 W HN 0.370 nan 8.180 nan 0.000 0.505 36 Y N 1.322 121.901 120.300 0.464 0.000 2.499 36 Y HA 0.373 4.923 4.550 -0.000 0.000 0.347 36 Y C -0.112 175.980 175.900 0.321 0.000 0.987 36 Y CA -1.224 57.073 58.100 0.328 0.000 1.044 36 Y CB 2.442 41.078 38.460 0.294 0.000 1.245 36 Y HN 0.315 nan 8.280 nan 0.000 0.461 37 Q N 2.910 122.901 119.800 0.318 0.000 2.337 37 Q HA 0.440 4.780 4.340 -0.000 0.000 0.266 37 Q C -1.652 174.362 176.000 0.024 0.000 1.023 37 Q CA -0.853 54.935 55.803 -0.024 0.000 0.829 37 Q CB 2.024 30.695 28.738 -0.112 0.000 1.306 37 Q HN 0.791 nan 8.270 nan 0.000 0.449 38 Q N 3.409 123.178 119.800 -0.052 0.000 2.274 38 Q HA 0.378 4.718 4.340 -0.000 0.000 0.268 38 Q C -1.591 174.389 176.000 -0.033 0.000 1.015 38 Q CA -0.548 55.261 55.803 0.010 0.000 0.775 38 Q CB 1.684 30.471 28.738 0.082 0.000 1.256 38 Q HN 0.528 nan 8.270 nan 0.000 0.442 39 K N 3.785 124.172 120.400 -0.022 0.000 2.098 39 K HA 0.465 4.785 4.320 -0.000 0.000 0.258 39 K C -2.365 174.236 176.600 0.002 0.000 0.973 39 K CA -1.984 54.294 56.287 -0.014 0.000 0.898 39 K CB 1.131 33.626 32.500 -0.007 0.000 1.057 39 K HN 0.489 nan 8.250 nan 0.000 0.447 40 P HA -0.127 nan 4.420 nan 0.000 0.258 40 P C 0.483 177.787 177.300 0.007 0.000 1.172 40 P CA 0.970 64.079 63.100 0.014 0.000 0.762 40 P CB 0.261 31.973 31.700 0.021 0.000 0.764 41 G N 2.388 111.190 108.800 0.004 0.000 2.176 41 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.253 41 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.253 41 G C -0.035 174.862 174.900 -0.006 0.000 0.979 41 G CA -0.136 44.963 45.100 -0.001 0.000 0.641 41 G HN 0.627 nan 8.290 nan 0.000 0.530 42 Q N 0.462 120.258 119.800 -0.006 0.000 2.359 42 Q HA 0.608 4.947 4.340 -0.000 0.000 0.275 42 Q C -2.459 173.532 176.000 -0.015 0.000 1.082 42 Q CA -2.045 53.754 55.803 -0.007 0.000 0.849 42 Q CB 2.532 31.271 28.738 0.001 0.000 1.377 42 Q HN 0.269 nan 8.270 nan 0.000 0.452 43 P HA 0.249 nan 4.420 nan 0.000 0.276 43 P C -2.580 174.710 177.300 -0.016 0.000 1.261 43 P CA -1.407 61.675 63.100 -0.030 0.000 0.800 43 P CB -0.270 31.419 31.700 -0.017 0.000 1.066 44 P HA 0.194 nan 4.420 nan 0.000 0.269 44 P C -0.358 177.037 177.300 0.157 0.000 1.215 44 P CA 0.274 63.373 63.100 -0.001 0.000 0.780 44 P CB 0.374 31.942 31.700 -0.221 0.000 0.898 45 K N 2.429 123.008 120.400 0.298 0.000 2.463 45 K HA 0.347 4.667 4.320 -0.000 0.000 0.255 45 K C -1.079 175.686 176.600 0.276 0.000 0.942 45 K CA -0.963 55.486 56.287 0.269 0.000 0.814 45 K CB 0.918 33.478 32.500 0.101 0.000 1.122 45 K HN 0.248 nan 8.250 nan 0.000 0.425 46 L N 5.736 127.006 121.223 0.078 0.000 2.534 46 L HA 0.072 4.412 4.340 -0.000 0.000 0.271 46 L C 0.149 176.897 176.870 -0.203 0.000 1.178 46 L CA 0.700 55.275 54.840 -0.442 0.000 0.907 46 L CB 0.337 42.181 42.059 -0.358 0.000 1.164 46 L HN 0.869 nan 8.230 nan 0.000 0.482 47 L N 5.330 126.439 121.223 -0.191 0.000 2.467 47 L HA 0.314 4.654 4.340 -0.000 0.000 0.213 47 L C -0.067 176.778 176.870 -0.042 0.000 1.053 47 L CA 0.076 54.840 54.840 -0.126 0.000 0.847 47 L CB 0.279 42.267 42.059 -0.119 0.000 1.075 47 L HN 0.458 nan 8.230 nan 0.000 0.479 48 I N -0.800 119.793 120.570 0.038 0.000 2.752 48 I HA 0.267 4.437 4.170 -0.000 0.000 0.295 48 I C -1.300 174.920 176.117 0.172 0.000 1.219 48 I CA -0.641 60.712 61.300 0.089 0.000 1.030 48 I CB 2.049 40.163 38.000 0.190 0.000 1.259 48 I HN -0.037 nan 8.210 nan 0.000 0.423 49 Y N 2.990 123.355 120.300 0.109 0.000 2.545 49 Y HA 0.722 5.272 4.550 -0.000 0.000 0.348 49 Y C 0.258 176.295 175.900 0.228 0.000 1.002 49 Y CA -1.537 56.706 58.100 0.238 0.000 1.039 49 Y CB 1.422 39.907 38.460 0.042 0.000 1.271 49 Y HN 0.446 nan 8.280 nan 0.000 0.467 50 L N 2.308 123.788 121.223 0.428 0.000 3.677 50 L HA -0.378 3.961 4.340 -0.000 0.000 0.464 50 L C 1.233 178.108 176.870 0.009 0.000 1.278 50 L CA 0.853 55.781 54.840 0.148 0.000 0.806 50 L CB -1.552 40.634 42.059 0.212 0.000 1.610 50 L HN 1.420 nan 8.230 nan 0.000 0.867 51 A N -1.361 121.452 122.820 -0.011 0.000 3.976 51 A HA -0.399 3.921 4.320 -0.000 0.000 0.246 51 A C 1.441 179.112 177.584 0.145 0.000 0.591 51 A CA 2.706 54.821 52.037 0.131 0.000 1.143 51 A CB -1.541 17.613 19.000 0.256 0.000 1.238 51 A HN 1.601 nan 8.150 nan 0.000 0.666 52 S N -1.661 114.043 115.700 0.006 0.000 2.911 52 S HA 0.347 4.817 4.470 -0.000 0.000 0.261 52 S C -0.216 174.295 174.600 -0.147 0.000 1.021 52 S CA 0.347 58.525 58.200 -0.036 0.000 1.222 52 S CB -0.444 62.745 63.200 -0.018 0.000 1.171 52 S HN 0.654 nan 8.310 nan 0.000 0.669 53 N N 1.969 120.465 118.700 -0.339 0.000 2.438 53 N HA 0.524 5.264 4.740 -0.000 0.000 0.282 53 N C -0.866 174.376 175.510 -0.447 0.000 1.037 53 N CA -0.539 52.205 53.050 -0.511 0.000 0.942 53 N CB 1.102 38.985 38.487 -1.007 0.000 1.136 53 N HN 0.256 nan 8.380 nan 0.000 0.481 54 L N 1.879 122.989 121.223 -0.187 0.000 2.453 54 L HA 0.298 4.638 4.340 -0.000 0.000 0.272 54 L C 0.930 177.838 176.870 0.062 0.000 1.182 54 L CA -0.323 54.488 54.840 -0.048 0.000 0.858 54 L CB 0.423 42.486 42.059 0.006 0.000 1.120 54 L HN 0.617 nan 8.230 nan 0.000 0.474 55 A N 2.750 125.631 122.820 0.102 0.000 2.240 55 A HA 0.459 4.779 4.320 -0.000 0.000 0.292 55 A C 0.251 177.886 177.584 0.084 0.000 1.121 55 A CA -0.486 51.657 52.037 0.176 0.000 0.851 55 A CB 0.406 19.467 19.000 0.102 0.000 1.167 55 A HN 0.659 nan 8.150 nan 0.000 0.503 56 S N -0.441 115.294 115.700 0.058 0.000 2.575 56 S HA 0.365 4.835 4.470 -0.000 0.000 0.295 56 S C 1.418 176.030 174.600 0.021 0.000 1.267 56 S CA 1.016 59.236 58.200 0.034 0.000 1.074 56 S CB 0.063 63.274 63.200 0.017 0.000 0.829 56 S HN 2.160 nan 8.310 nan 0.000 0.497 57 G N 2.026 110.842 108.800 0.026 0.000 2.196 57 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.268 57 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.268 57 G C 0.219 175.135 174.900 0.026 0.000 0.975 57 G CA 0.234 45.349 45.100 0.025 0.000 0.648 57 G HN 0.760 nan 8.290 nan 0.000 0.538 58 V N 2.538 122.461 119.914 0.015 0.000 2.479 58 V HA 0.320 4.439 4.120 -0.000 0.000 0.281 58 V C -0.919 175.231 176.094 0.094 0.000 1.031 58 V CA -0.977 61.326 62.300 0.005 0.000 1.038 58 V CB 0.813 32.601 31.823 -0.057 0.000 0.981 58 V HN 0.180 nan 8.190 nan 0.000 0.478 59 P HA 0.123 nan 4.420 nan 0.000 0.269 59 P C 0.587 178.015 177.300 0.214 0.000 1.217 59 P CA -0.086 63.136 63.100 0.202 0.000 0.783 59 P CB 0.660 32.513 31.700 0.254 0.000 0.898 60 A N 2.812 125.702 122.820 0.117 0.000 2.168 60 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 60 A C 1.829 179.447 177.584 0.057 0.000 1.152 60 A CA 0.916 53.001 52.037 0.080 0.000 0.716 60 A CB -0.861 18.164 19.000 0.042 0.000 0.794 60 A HN 0.664 nan 8.150 nan 0.000 0.465 61 R N -1.861 118.654 120.500 0.025 0.000 2.285 61 R HA 0.079 4.419 4.340 -0.000 0.000 0.213 61 R C -0.611 175.565 176.300 -0.207 0.000 1.068 61 R CA 0.340 56.378 56.100 -0.104 0.000 1.004 61 R CB -0.418 29.762 30.300 -0.200 0.000 0.873 61 R HN 0.321 nan 8.270 nan 0.000 0.467 62 F N 1.679 121.609 119.950 -0.034 0.000 2.421 62 F HA 0.360 4.887 4.527 -0.000 0.000 0.337 62 F C 0.267 176.019 175.800 -0.081 0.000 1.105 62 F CA -0.425 57.534 58.000 -0.069 0.000 1.049 62 F CB 1.843 40.816 39.000 -0.046 0.000 1.139 62 F HN 0.064 nan 8.300 nan 0.000 0.479 63 S N 1.064 116.795 115.700 0.051 0.000 2.556 63 S HA 0.901 5.371 4.470 -0.000 0.000 0.271 63 S C -0.649 173.904 174.600 -0.079 0.000 1.135 63 S CA -0.928 57.264 58.200 -0.015 0.000 0.858 63 S CB 1.649 64.826 63.200 -0.038 0.000 1.114 63 S HN 0.891 nan 8.310 nan 0.000 0.468 64 G N -0.143 108.628 108.800 -0.049 0.000 2.511 64 G HA2 0.748 4.708 3.960 -0.000 0.000 0.318 64 G HA3 0.748 4.708 3.960 -0.000 0.000 0.318 64 G C -1.046 173.881 174.900 0.045 0.000 1.210 64 G CA -0.825 44.263 45.100 -0.020 0.000 0.969 64 G HN 0.936 nan 8.290 nan 0.000 0.484 65 S N -1.660 114.126 115.700 0.143 0.000 2.565 65 S HA 0.841 5.311 4.470 -0.000 0.000 0.269 65 S C -0.146 174.581 174.600 0.210 0.000 1.153 65 S CA 0.663 58.936 58.200 0.121 0.000 0.835 65 S CB 1.345 64.567 63.200 0.037 0.000 1.122 65 S HN 2.508 nan 8.310 nan 0.000 0.462 66 G N 1.240 110.079 108.800 0.065 0.000 2.479 66 G HA2 0.409 4.369 3.960 -0.000 0.000 0.686 66 G HA3 0.409 4.369 3.960 -0.000 0.000 0.686 66 G C -0.693 174.051 174.900 -0.260 0.000 1.295 66 G CA 0.197 45.201 45.100 -0.160 0.000 0.922 66 G HN 2.042 nan 8.290 nan 0.000 0.582 67 S N -1.389 113.901 115.700 -0.683 0.000 2.595 67 S HA 0.928 5.398 4.470 -0.000 0.000 0.270 67 S C 1.151 175.471 174.600 -0.466 0.000 1.145 67 S CA 0.719 58.683 58.200 -0.394 0.000 0.825 67 S CB 1.191 64.316 63.200 -0.126 0.000 1.107 67 S HN 3.153 nan 8.310 nan 0.000 0.461 68 G N 1.594 110.326 108.800 -0.114 0.000 2.889 68 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.308 68 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.308 68 G C 0.953 175.859 174.900 0.010 0.000 1.248 68 G CA 1.716 46.789 45.100 -0.046 0.000 0.982 68 G HN 2.306 nan 8.290 nan 0.000 0.571 69 T N -2.098 112.397 114.554 -0.098 0.000 2.959 69 T HA 0.388 4.738 4.350 -0.000 0.000 0.254 69 T C 0.019 174.682 174.700 -0.061 0.000 1.003 69 T CA 1.071 63.180 62.100 0.016 0.000 0.950 69 T CB 0.537 69.412 68.868 0.011 0.000 1.090 69 T HN 0.517 nan 8.240 nan 0.000 0.503 70 D N 1.255 121.438 120.400 -0.362 0.000 2.303 70 D HA 0.560 5.200 4.640 -0.000 0.000 0.236 70 D C -1.206 174.721 176.300 -0.621 0.000 1.068 70 D CA -0.301 53.521 54.000 -0.297 0.000 0.830 70 D CB 1.259 41.955 40.800 -0.174 0.000 1.109 70 D HN 0.256 nan 8.370 nan 0.000 0.496 71 F N 0.261 120.290 119.950 0.132 0.000 2.576 71 F HA 0.480 5.007 4.527 -0.000 0.000 0.313 71 F C 0.545 176.559 175.800 0.356 0.000 1.078 71 F CA -0.794 57.347 58.000 0.235 0.000 0.921 71 F CB 2.436 41.584 39.000 0.246 0.000 1.232 71 F HN 0.096 nan 8.300 nan 0.000 0.459 72 T N 0.473 115.310 114.554 0.471 0.000 2.909 72 T HA 0.742 5.092 4.350 -0.000 0.000 0.299 72 T C -1.777 172.847 174.700 -0.126 0.000 1.073 72 T CA -0.758 61.464 62.100 0.202 0.000 0.999 72 T CB 1.825 70.729 68.868 0.059 0.000 1.098 72 T HN 0.600 nan 8.240 nan 0.000 0.477 73 L N 2.626 123.514 121.223 -0.558 0.000 2.333 73 L HA 0.659 4.999 4.340 -0.000 0.000 0.280 73 L C -0.989 175.615 176.870 -0.444 0.000 1.004 73 L CA -0.455 53.882 54.840 -0.838 0.000 0.820 73 L CB 1.476 42.588 42.059 -1.578 0.000 1.247 73 L HN 0.782 nan 8.230 nan 0.000 0.416 74 N N 5.914 124.434 118.700 -0.301 0.000 2.319 74 N HA 0.620 5.360 4.740 -0.000 0.000 0.305 74 N C -1.347 174.032 175.510 -0.218 0.000 1.103 74 N CA -0.375 52.546 53.050 -0.215 0.000 0.815 74 N CB 2.536 40.934 38.487 -0.148 0.000 1.288 74 N HN 0.517 nan 8.380 nan 0.000 0.493 75 I N 1.558 121.982 120.570 -0.242 0.000 2.512 75 I HA 0.254 4.424 4.170 -0.000 0.000 0.287 75 I C -0.964 175.032 176.117 -0.202 0.000 1.069 75 I CA -0.543 60.533 61.300 -0.374 0.000 1.056 75 I CB 1.921 39.611 38.000 -0.517 0.000 1.229 75 I HN 0.390 nan 8.210 nan 0.000 0.429 76 H N 7.151 126.041 119.070 -0.300 0.000 3.154 76 H HA 0.392 4.948 4.556 -0.000 0.000 0.330 76 H C -3.144 172.075 175.328 -0.181 0.000 1.033 76 H CA -1.409 54.517 56.048 -0.203 0.000 1.393 76 H CB 2.954 32.626 29.762 -0.149 0.000 1.951 76 H HN 0.256 nan 8.280 nan 0.000 0.466 77 P HA 0.094 nan 4.420 nan 0.000 0.285 77 P C -0.276 176.821 177.300 -0.338 0.000 1.259 77 P CA -0.526 62.237 63.100 -0.562 0.000 0.794 77 P CB 1.510 32.940 31.700 -0.450 0.000 0.940 78 V N 3.251 122.991 119.914 -0.289 0.000 2.637 78 V HA 0.095 4.215 4.120 -0.000 0.000 0.296 78 V C 0.038 176.028 176.094 -0.173 0.000 1.046 78 V CA 0.505 62.668 62.300 -0.229 0.000 1.066 78 V CB 0.079 31.802 31.823 -0.167 0.000 0.968 78 V HN 0.528 nan 8.190 nan 0.000 0.483 79 E N 3.462 123.583 120.200 -0.132 0.000 2.320 79 E HA 0.361 4.711 4.350 -0.000 0.000 0.264 79 E C 0.341 176.913 176.600 -0.047 0.000 0.923 79 E CA -0.712 55.636 56.400 -0.087 0.000 0.796 79 E CB 1.686 31.344 29.700 -0.070 0.000 1.262 79 E HN 0.717 nan 8.360 nan 0.000 0.428 80 E N 1.250 121.419 120.200 -0.051 0.000 2.065 80 E HA -0.292 4.058 4.350 -0.000 0.000 0.201 80 E C 1.557 178.150 176.600 -0.013 0.000 1.016 80 E CA 2.126 58.497 56.400 -0.049 0.000 0.818 80 E CB -0.162 29.502 29.700 -0.059 0.000 0.749 80 E HN 0.613 nan 8.360 nan 0.000 0.453 81 E N 0.627 120.832 120.200 0.009 0.000 2.463 81 E HA -0.186 4.164 4.350 -0.000 0.000 0.201 81 E C 0.482 177.145 176.600 0.105 0.000 1.045 81 E CA 1.017 57.444 56.400 0.045 0.000 0.872 81 E CB -0.035 29.697 29.700 0.053 0.000 0.797 81 E HN 0.226 nan 8.360 nan 0.000 0.538 82 D N 1.333 121.804 120.400 0.119 0.000 2.340 82 D HA 0.103 4.743 4.640 -0.000 0.000 0.220 82 D C 0.257 176.708 176.300 0.251 0.000 1.039 82 D CA 0.358 54.504 54.000 0.243 0.000 0.866 82 D CB 0.237 41.142 40.800 0.174 0.000 0.913 82 D HN 0.274 nan 8.370 nan 0.000 0.523 83 A N 0.831 123.729 122.820 0.131 0.000 2.522 83 A HA 0.473 4.793 4.320 -0.000 0.000 0.256 83 A C 0.544 178.186 177.584 0.096 0.000 1.086 83 A CA 0.564 52.665 52.037 0.107 0.000 0.763 83 A CB 0.078 19.095 19.000 0.029 0.000 1.024 83 A HN 0.245 nan 8.150 nan 0.000 0.502 84 A N 2.107 124.988 122.820 0.103 0.000 2.343 84 A HA 0.657 4.977 4.320 -0.000 0.000 0.296 84 A C -0.368 177.166 177.584 -0.083 0.000 1.020 84 A CA -0.200 51.810 52.037 -0.046 0.000 0.579 84 A CB -0.029 18.843 19.000 -0.212 0.000 1.441 84 A HN 1.077 nan 8.150 nan 0.000 0.552 85 T N 0.908 115.334 114.554 -0.213 0.000 2.807 85 T HA 0.664 5.013 4.350 -0.000 0.000 0.279 85 T C -1.506 172.991 174.700 -0.338 0.000 0.993 85 T CA 0.171 62.172 62.100 -0.166 0.000 0.970 85 T CB 0.462 69.275 68.868 -0.092 0.000 0.950 85 T HN 0.391 nan 8.240 nan 0.000 0.441 86 Y N 1.685 121.980 120.300 -0.009 0.000 2.409 86 Y HA 0.602 5.152 4.550 -0.000 0.000 0.339 86 Y C -0.514 175.423 175.900 0.062 0.000 1.033 86 Y CA -1.055 57.141 58.100 0.161 0.000 1.094 86 Y CB 1.228 39.823 38.460 0.224 0.000 1.210 86 Y HN 0.585 nan 8.280 nan 0.000 0.456 87 Y N 1.097 121.687 120.300 0.485 0.000 2.425 87 Y HA 0.533 5.083 4.550 -0.000 0.000 0.344 87 Y C -0.057 176.047 175.900 0.339 0.000 0.969 87 Y CA -1.384 56.951 58.100 0.392 0.000 1.052 87 Y CB 1.406 40.063 38.460 0.328 0.000 1.215 87 Y HN 0.734 nan 8.280 nan 0.000 0.451 88 c N 2.208 120.900 118.600 0.154 0.000 2.382 88 c HA 0.894 5.464 4.570 -0.000 0.000 0.363 88 c C -0.474 173.554 174.090 -0.104 0.000 1.213 88 c CA -1.015 55.052 56.329 -0.437 0.000 2.363 88 c CB 0.644 42.586 42.510 -0.947 0.000 2.397 88 c HN 0.830 nan 8.230 nan 0.000 0.573 89 L N 1.158 122.211 121.223 -0.284 0.000 2.482 89 L HA 0.621 4.961 4.340 -0.000 0.000 0.263 89 L C -1.223 175.448 176.870 -0.333 0.000 0.957 89 L CA -0.409 54.228 54.840 -0.338 0.000 0.836 89 L CB 1.773 43.542 42.059 -0.484 0.000 1.324 89 L HN 0.879 nan 8.230 nan 0.000 0.406 90 Y N 4.446 124.522 120.300 -0.374 0.000 2.409 90 Y HA 0.869 5.419 4.550 -0.000 0.000 0.339 90 Y C -0.448 175.325 175.900 -0.212 0.000 1.033 90 Y CA 0.401 58.331 58.100 -0.282 0.000 1.094 90 Y CB 1.744 40.089 38.460 -0.192 0.000 1.210 90 Y HN 0.984 nan 8.280 nan 0.000 0.456 91 S N 4.720 119.597 115.700 -1.373 0.000 2.710 91 S HA 0.528 4.998 4.470 -0.000 0.000 0.274 91 S C -1.698 172.513 174.600 -0.648 0.000 1.029 91 S CA -1.290 56.263 58.200 -1.079 0.000 0.864 91 S CB 0.955 63.816 63.200 -0.566 0.000 1.103 91 S HN 0.907 nan 8.310 nan 0.000 0.460 92 R N 0.219 120.401 120.500 -0.529 0.000 3.024 92 R HA 0.584 4.924 4.340 -0.000 0.000 0.224 92 R C 0.752 176.947 176.300 -0.175 0.000 1.490 92 R CA -0.737 55.062 56.100 -0.502 0.000 1.057 92 R CB -0.072 29.817 30.300 -0.685 0.000 1.723 92 R HN 0.750 nan 8.270 nan 0.000 0.520 93 E N 0.080 120.229 120.200 -0.085 0.000 2.147 93 E HA -0.165 4.185 4.350 -0.000 0.000 0.199 93 E C 0.113 176.652 176.600 -0.101 0.000 1.005 93 E CA 1.846 58.232 56.400 -0.023 0.000 0.810 93 E CB 0.015 29.786 29.700 0.118 0.000 0.736 93 E HN 0.221 nan 8.360 nan 0.000 0.460 94 F N -1.774 118.132 119.950 -0.074 0.000 3.142 94 F HA 0.344 4.871 4.527 -0.000 0.000 0.166 94 F C -1.806 173.988 175.800 -0.010 0.000 1.598 94 F CA -1.637 56.343 58.000 -0.033 0.000 0.920 94 F CB -0.921 38.049 39.000 -0.050 0.000 1.949 94 F HN -0.312 nan 8.300 nan 0.000 0.306 95 P HA -0.112 nan 4.420 nan 0.000 0.269 95 P C -1.350 176.130 177.300 0.299 0.000 1.200 95 P CA 0.344 63.535 63.100 0.153 0.000 0.779 95 P CB 0.278 32.067 31.700 0.148 0.000 0.841 96 W N -0.050 121.215 121.300 -0.059 0.000 2.706 96 W HA 0.543 5.203 4.660 -0.000 0.000 0.346 96 W C -0.510 175.974 176.519 -0.058 0.000 1.071 96 W CA -0.223 57.037 57.345 -0.142 0.000 1.206 96 W CB 1.137 30.461 29.460 -0.226 0.000 1.413 96 W HN 0.039 nan 8.180 nan 0.000 0.542 97 T N 3.412 118.025 114.554 0.098 0.000 3.170 97 T HA 0.363 4.713 4.350 -0.000 0.000 0.315 97 T C -1.055 173.631 174.700 -0.022 0.000 0.967 97 T CA -0.493 61.675 62.100 0.113 0.000 1.024 97 T CB 0.248 69.223 68.868 0.178 0.000 1.018 97 T HN -0.079 nan 8.240 nan 0.000 0.449 98 F N 1.697 121.717 119.950 0.116 0.000 2.371 98 F HA 0.642 5.169 4.527 -0.000 0.000 0.329 98 F C 1.369 177.237 175.800 0.112 0.000 1.107 98 F CA -0.049 58.005 58.000 0.089 0.000 1.137 98 F CB 0.913 39.951 39.000 0.063 0.000 1.214 98 F HN 0.628 nan 8.300 nan 0.000 0.536 99 G N 0.314 109.340 108.800 0.377 0.000 2.547 99 G HA2 0.402 4.361 3.960 -0.000 0.000 0.291 99 G HA3 0.402 4.361 3.960 -0.000 0.000 0.291 99 G C 0.960 176.057 174.900 0.327 0.000 1.211 99 G CA -0.317 44.936 45.100 0.256 0.000 0.950 99 G HN 0.887 nan 8.290 nan 0.000 0.504 100 G N -1.260 107.667 108.800 0.212 0.000 2.471 100 G HA2 0.423 4.383 3.960 -0.000 0.000 0.219 100 G HA3 0.423 4.383 3.960 -0.000 0.000 0.219 100 G C 1.036 176.003 174.900 0.113 0.000 1.125 100 G CA 1.084 46.293 45.100 0.182 0.000 0.775 100 G HN 2.041 nan 8.290 nan 0.000 0.548 101 G N -2.340 106.454 108.800 -0.011 0.000 2.675 101 G HA2 0.232 4.192 3.960 -0.000 0.000 0.686 101 G HA3 0.232 4.192 3.960 -0.000 0.000 0.686 101 G C -0.644 174.155 174.900 -0.168 0.000 1.215 101 G CA -0.351 44.480 45.100 -0.448 0.000 0.777 101 G HN 0.699 nan 8.290 nan 0.000 0.638 102 T N 1.938 116.417 114.554 -0.124 0.000 2.928 102 T HA 0.555 4.904 4.350 -0.000 0.000 0.296 102 T C -0.072 174.669 174.700 0.068 0.000 1.000 102 T CA -0.779 61.342 62.100 0.035 0.000 0.989 102 T CB 1.537 70.484 68.868 0.133 0.000 1.005 102 T HN 0.651 nan 8.240 nan 0.000 0.442 103 K N 2.365 122.804 120.400 0.065 0.000 2.227 103 K HA 0.537 4.856 4.320 -0.000 0.000 0.280 103 K C -0.754 175.931 176.600 0.141 0.000 1.041 103 K CA -0.843 55.500 56.287 0.094 0.000 0.905 103 K CB 1.202 33.745 32.500 0.071 0.000 1.068 103 K HN 0.265 nan 8.250 nan 0.000 0.470 104 L N 2.462 123.804 121.223 0.200 0.000 2.307 104 L HA 0.311 4.651 4.340 -0.000 0.000 0.284 104 L C -0.580 176.388 176.870 0.163 0.000 1.023 104 L CA -0.016 54.938 54.840 0.189 0.000 0.810 104 L CB 1.363 43.580 42.059 0.263 0.000 1.231 104 L HN 0.672 nan 8.230 nan 0.000 0.423 105 E N 4.782 125.067 120.200 0.142 0.000 2.199 105 E HA 0.389 4.739 4.350 -0.000 0.000 0.269 105 E C -1.315 175.356 176.600 0.119 0.000 0.899 105 E CA -0.896 55.603 56.400 0.164 0.000 0.772 105 E CB 1.380 31.217 29.700 0.228 0.000 1.155 105 E HN 0.535 nan 8.360 nan 0.000 0.408 106 I N 3.966 124.582 120.570 0.076 0.000 2.325 106 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 106 I C 0.437 176.514 176.117 -0.067 0.000 1.019 106 I CA -0.278 61.016 61.300 -0.012 0.000 1.302 106 I CB 0.709 38.668 38.000 -0.067 0.000 1.401 106 I HN 0.520 nan 8.210 nan 0.000 0.485 107 K N 7.278 127.643 120.400 -0.058 0.000 2.185 107 K HA 0.540 4.860 4.320 -0.000 0.000 0.271 107 K C -0.055 176.359 176.600 -0.311 0.000 1.013 107 K CA -0.398 55.830 56.287 -0.098 0.000 0.943 107 K CB 1.265 33.794 32.500 0.048 0.000 0.998 107 K HN 0.760 nan 8.250 nan 0.000 0.468 108 R N -0.434 119.737 120.500 -0.549 0.000 2.844 108 R HA 0.320 4.659 4.340 -0.000 0.000 0.264 108 R C -1.061 175.148 176.300 -0.153 0.000 1.077 108 R CA -1.031 54.845 56.100 -0.374 0.000 0.953 108 R CB 0.290 30.306 30.300 -0.474 0.000 1.272 108 R HN 0.578 nan 8.270 nan 0.000 0.447 109 T N -0.764 113.761 114.554 -0.049 0.000 2.918 109 T HA 0.289 4.639 4.350 -0.000 0.000 0.302 109 T C 0.676 175.483 174.700 0.178 0.000 1.045 109 T CA -0.759 61.381 62.100 0.067 0.000 1.114 109 T CB 0.981 69.875 68.868 0.043 0.000 0.965 109 T HN 0.339 nan 8.240 nan 0.000 0.540 110 V N 1.971 122.021 119.914 0.227 0.000 2.843 110 V HA 0.371 4.491 4.120 -0.000 0.000 0.305 110 V C 0.809 177.058 176.094 0.259 0.000 1.120 110 V CA 0.550 63.023 62.300 0.289 0.000 1.254 110 V CB -0.245 31.693 31.823 0.191 0.000 0.901 110 V HN 1.269 nan 8.190 nan 0.000 0.503 111 A N 4.592 127.616 122.820 0.340 0.000 2.446 111 A HA 0.788 5.108 4.320 -0.000 0.000 0.282 111 A C -0.014 177.700 177.584 0.217 0.000 1.102 111 A CA -0.091 52.094 52.037 0.247 0.000 0.737 111 A CB 1.066 20.202 19.000 0.228 0.000 1.212 111 A HN 1.420 nan 8.150 nan 0.000 0.434 112 A N 4.551 127.447 122.820 0.127 0.000 2.445 112 A HA 0.636 4.956 4.320 -0.000 0.000 0.242 112 A C -2.009 175.538 177.584 -0.061 0.000 1.075 112 A CA -0.826 51.214 52.037 0.005 0.000 0.777 112 A CB -0.319 18.697 19.000 0.025 0.000 1.013 112 A HN 0.608 nan 8.150 nan 0.000 0.493 113 P HA 0.250 nan 4.420 nan 0.000 0.278 113 P C -0.499 176.748 177.300 -0.088 0.000 1.258 113 P CA -0.378 62.659 63.100 -0.105 0.000 0.811 113 P CB 1.183 32.630 31.700 -0.421 0.000 1.063 114 S N 0.259 115.950 115.700 -0.014 0.000 2.429 114 S HA 0.353 4.823 4.470 -0.000 0.000 0.302 114 S C -0.178 174.267 174.600 -0.257 0.000 1.115 114 S CA -0.545 57.568 58.200 -0.146 0.000 1.095 114 S CB 0.217 63.415 63.200 -0.004 0.000 0.987 114 S HN 0.157 nan 8.310 nan 0.000 0.474 115 V N 5.555 125.201 119.914 -0.448 0.000 2.394 115 V HA 0.571 4.691 4.120 -0.000 0.000 0.282 115 V C -0.829 174.901 176.094 -0.606 0.000 1.031 115 V CA -0.502 61.578 62.300 -0.367 0.000 0.881 115 V CB 0.543 32.213 31.823 -0.256 0.000 0.982 115 V HN 0.731 nan 8.190 nan 0.000 0.451 116 F N 4.399 124.290 119.950 -0.100 0.000 2.563 116 F HA 0.685 5.212 4.527 -0.000 0.000 0.316 116 F C -0.157 175.474 175.800 -0.282 0.000 1.076 116 F CA -0.725 57.135 58.000 -0.234 0.000 0.921 116 F CB 1.977 40.788 39.000 -0.314 0.000 1.209 116 F HN 0.324 nan 8.300 nan 0.000 0.462 117 I N 2.320 122.784 120.570 -0.176 0.000 2.509 117 I HA 0.560 4.729 4.170 -0.000 0.000 0.293 117 I C -1.752 174.213 176.117 -0.253 0.000 1.020 117 I CA -0.678 60.600 61.300 -0.038 0.000 1.088 117 I CB 1.317 39.427 38.000 0.184 0.000 1.267 117 I HN 0.424 nan 8.210 nan 0.000 0.430 118 F N 7.471 127.546 119.950 0.208 0.000 2.460 118 F HA 0.556 5.082 4.527 -0.000 0.000 0.341 118 F C -2.285 173.504 175.800 -0.018 0.000 1.130 118 F CA -2.216 55.819 58.000 0.059 0.000 0.962 118 F CB 1.234 40.269 39.000 0.058 0.000 1.171 118 F HN 0.249 nan 8.300 nan 0.000 0.436 119 P HA 0.255 nan 4.420 nan 0.000 0.274 119 P C -2.524 174.685 177.300 -0.152 0.000 1.246 119 P CA -1.187 61.678 63.100 -0.392 0.000 0.795 119 P CB 0.186 31.329 31.700 -0.928 0.000 1.006 120 P HA 0.099 nan 4.420 nan 0.000 0.272 120 P C -0.464 176.736 177.300 -0.168 0.000 1.230 120 P CA -0.165 62.795 63.100 -0.233 0.000 0.788 120 P CB 0.248 31.660 31.700 -0.481 0.000 0.949 121 S N 0.002 115.627 115.700 -0.126 0.000 2.585 121 S HA 0.203 4.673 4.470 -0.000 0.000 0.277 121 S C 0.723 175.278 174.600 -0.075 0.000 1.241 121 S CA -0.561 57.588 58.200 -0.085 0.000 1.041 121 S CB 0.722 63.880 63.200 -0.070 0.000 0.987 121 S HN 0.333 nan 8.310 nan 0.000 0.512 122 D N 1.765 122.139 120.400 -0.044 0.000 2.149 122 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 122 D C 2.021 178.303 176.300 -0.030 0.000 0.990 122 D CA 1.558 55.543 54.000 -0.025 0.000 0.839 122 D CB -0.088 40.708 40.800 -0.007 0.000 0.948 122 D HN 0.867 nan 8.370 nan 0.000 0.460 123 E N 1.081 121.261 120.200 -0.034 0.000 2.118 123 E HA -0.257 4.093 4.350 -0.000 0.000 0.195 123 E C 1.986 178.563 176.600 -0.039 0.000 0.992 123 E CA 0.956 57.337 56.400 -0.032 0.000 0.804 123 E CB -0.625 29.055 29.700 -0.033 0.000 0.741 123 E HN 0.443 nan 8.360 nan 0.000 0.458 124 Q N 0.780 120.547 119.800 -0.055 0.000 2.137 124 Q HA -0.014 4.325 4.340 -0.000 0.000 0.198 124 Q C 2.536 178.499 176.000 -0.062 0.000 0.960 124 Q CA 0.342 56.108 55.803 -0.062 0.000 0.847 124 Q CB 0.027 28.715 28.738 -0.084 0.000 0.915 124 Q HN 0.296 nan 8.270 nan 0.000 0.448 125 L N 0.809 121.991 121.223 -0.068 0.000 2.081 125 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 125 L C 2.531 179.389 176.870 -0.019 0.000 1.080 125 L CA 1.325 56.135 54.840 -0.049 0.000 0.754 125 L CB -0.462 41.581 42.059 -0.027 0.000 0.893 125 L HN 0.184 nan 8.230 nan 0.000 0.433 126 K N -0.013 120.377 120.400 -0.017 0.000 2.211 126 K HA -0.166 4.154 4.320 -0.000 0.000 0.204 126 K C 2.291 178.885 176.600 -0.010 0.000 1.047 126 K CA 1.722 58.004 56.287 -0.009 0.000 0.935 126 K CB -0.124 32.370 32.500 -0.010 0.000 0.728 126 K HN 0.450 nan 8.250 nan 0.000 0.452 127 S N -1.035 114.654 115.700 -0.018 0.000 2.453 127 S HA 0.001 4.471 4.470 -0.000 0.000 0.231 127 S C 1.417 176.009 174.600 -0.012 0.000 1.005 127 S CA 0.943 59.133 58.200 -0.017 0.000 0.949 127 S CB 0.242 63.428 63.200 -0.024 0.000 0.774 127 S HN 0.425 nan 8.310 nan 0.000 0.510 128 G N -0.443 108.350 108.800 -0.011 0.000 2.168 128 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.197 128 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.197 128 G C 0.083 174.979 174.900 -0.006 0.000 0.997 128 G CA 0.032 45.131 45.100 -0.002 0.000 0.658 128 G HN 0.693 nan 8.290 nan 0.000 0.513 129 T N 0.095 114.633 114.554 -0.027 0.000 2.907 129 T HA 0.801 5.151 4.350 -0.000 0.000 0.292 129 T C -0.341 174.305 174.700 -0.090 0.000 1.043 129 T CA 0.317 62.392 62.100 -0.041 0.000 1.003 129 T CB 2.082 70.927 68.868 -0.038 0.000 1.084 129 T HN 1.490 nan 8.240 nan 0.000 0.483 130 A N 1.592 124.341 122.820 -0.118 0.000 2.335 130 A HA 0.722 5.042 4.320 -0.000 0.000 0.304 130 A C -0.384 177.084 177.584 -0.193 0.000 1.118 130 A CA -0.679 51.212 52.037 -0.242 0.000 0.757 130 A CB 1.037 19.782 19.000 -0.425 0.000 1.188 130 A HN 0.631 nan 8.150 nan 0.000 0.460 131 S N 1.283 116.875 115.700 -0.181 0.000 2.474 131 S HA 0.513 4.983 4.470 -0.000 0.000 0.321 131 S C -0.392 174.148 174.600 -0.101 0.000 1.080 131 S CA -0.456 57.671 58.200 -0.121 0.000 1.106 131 S CB 1.256 64.412 63.200 -0.074 0.000 0.984 131 S HN 0.593 nan 8.310 nan 0.000 0.464 132 V N 4.433 124.288 119.914 -0.097 0.000 2.347 132 V HA 0.404 4.524 4.120 -0.000 0.000 0.280 132 V C -0.141 176.061 176.094 0.180 0.000 1.021 132 V CA -0.651 61.671 62.300 0.036 0.000 0.847 132 V CB 1.260 33.080 31.823 -0.006 0.000 0.990 132 V HN 0.642 nan 8.190 nan 0.000 0.444 133 V N 4.285 124.426 119.914 0.378 0.000 2.472 133 V HA 0.422 4.542 4.120 -0.000 0.000 0.290 133 V C 0.031 176.517 176.094 0.654 0.000 1.037 133 V CA -0.426 62.173 62.300 0.498 0.000 0.908 133 V CB 1.746 33.772 31.823 0.339 0.000 0.985 133 V HN 0.999 nan 8.190 nan 0.000 0.454 134 c N 6.590 125.542 118.600 0.586 0.000 2.456 134 c HA 0.848 5.418 4.570 -0.000 0.000 0.325 134 c C -0.636 173.622 174.090 0.280 0.000 1.217 134 c CA -0.622 55.888 56.329 0.302 0.000 1.687 134 c CB 0.758 43.196 42.510 -0.120 0.000 2.270 134 c HN 0.867 nan 8.230 nan 0.000 0.499 135 L N 6.198 127.588 121.223 0.277 0.000 2.381 135 L HA 0.769 5.108 4.340 -0.000 0.000 0.274 135 L C -1.498 175.529 176.870 0.261 0.000 0.988 135 L CA -0.166 54.868 54.840 0.322 0.000 0.824 135 L CB 1.435 43.780 42.059 0.475 0.000 1.263 135 L HN 0.583 nan 8.230 nan 0.000 0.410 136 L N 5.070 126.425 121.223 0.219 0.000 2.276 136 L HA 0.533 4.872 4.340 -0.000 0.000 0.286 136 L C -0.304 176.803 176.870 0.396 0.000 1.024 136 L CA -0.035 54.899 54.840 0.156 0.000 0.826 136 L CB 1.021 43.034 42.059 -0.077 0.000 1.211 136 L HN 0.639 nan 8.230 nan 0.000 0.422 137 N N 2.729 121.653 118.700 0.373 0.000 2.399 137 N HA 0.353 5.093 4.740 -0.000 0.000 0.295 137 N C -0.638 175.076 175.510 0.340 0.000 1.048 137 N CA -0.332 52.938 53.050 0.368 0.000 0.886 137 N CB 0.863 39.581 38.487 0.386 0.000 1.185 137 N HN 0.397 nan 8.380 nan 0.000 0.487 138 N N 1.851 120.676 118.700 0.209 0.000 2.637 138 N HA -0.236 4.504 4.740 -0.000 0.000 0.287 138 N C -1.314 174.302 175.510 0.176 0.000 1.130 138 N CA 1.019 54.132 53.050 0.104 0.000 0.764 138 N CB -1.369 37.175 38.487 0.095 0.000 0.935 138 N HN 0.458 nan 8.380 nan 0.000 0.558 139 F N -1.034 118.974 119.950 0.096 0.000 2.620 139 F HA 0.841 5.368 4.527 -0.000 0.000 0.320 139 F C -0.623 175.350 175.800 0.288 0.000 1.069 139 F CA -1.444 56.594 58.000 0.064 0.000 0.953 139 F CB 1.465 40.330 39.000 -0.224 0.000 1.322 139 F HN 0.071 nan 8.300 nan 0.000 0.479 140 Y N 1.794 122.341 120.300 0.412 0.000 2.480 140 Y HA 0.498 5.048 4.550 -0.000 0.000 0.329 140 Y C -2.986 173.192 175.900 0.463 0.000 1.127 140 Y CA -2.115 56.229 58.100 0.407 0.000 1.037 140 Y CB 2.452 41.050 38.460 0.231 0.000 1.320 140 Y HN 0.541 nan 8.280 nan 0.000 0.446 141 P HA 0.150 nan 4.420 nan 0.000 0.277 141 P C 0.117 177.347 177.300 -0.117 0.000 1.276 141 P CA -0.031 62.583 63.100 -0.810 0.000 0.788 141 P CB 1.164 32.483 31.700 -0.635 0.000 1.114 142 R N -0.181 120.078 120.500 -0.402 0.000 2.096 142 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 142 R C 0.169 176.471 176.300 0.004 0.000 1.127 142 R CA 1.176 57.012 56.100 -0.440 0.000 0.968 142 R CB -0.399 29.287 30.300 -1.024 0.000 0.861 142 R HN 0.482 nan 8.270 nan 0.000 0.440 143 E N 0.227 120.383 120.200 -0.074 0.000 2.480 143 E HA 0.154 4.504 4.350 -0.000 0.000 0.258 143 E C -1.009 175.616 176.600 0.041 0.000 0.984 143 E CA 0.758 57.134 56.400 -0.040 0.000 0.930 143 E CB 1.196 30.830 29.700 -0.109 0.000 0.936 143 E HN 0.396 nan 8.360 nan 0.000 0.466 144 A N 3.546 126.385 122.820 0.033 0.000 2.566 144 A HA 0.562 4.882 4.320 -0.000 0.000 0.297 144 A C -1.124 176.427 177.584 -0.054 0.000 1.059 144 A CA -0.875 51.154 52.037 -0.013 0.000 0.691 144 A CB 1.420 20.320 19.000 -0.167 0.000 1.282 144 A HN 0.408 nan 8.150 nan 0.000 0.401 145 K N 1.724 122.076 120.400 -0.080 0.000 2.323 145 K HA 0.663 4.982 4.320 -0.000 0.000 0.259 145 K C -1.632 174.900 176.600 -0.114 0.000 0.947 145 K CA -0.430 55.811 56.287 -0.076 0.000 0.819 145 K CB 1.711 34.174 32.500 -0.062 0.000 1.109 145 K HN 0.470 nan 8.250 nan 0.000 0.429 146 V N 5.035 124.881 119.914 -0.114 0.000 2.357 146 V HA 0.271 4.391 4.120 -0.000 0.000 0.284 146 V C -0.641 175.349 176.094 -0.175 0.000 1.018 146 V CA -0.701 61.482 62.300 -0.195 0.000 0.841 146 V CB 1.421 33.111 31.823 -0.221 0.000 0.991 146 V HN 0.790 nan 8.190 nan 0.000 0.437 147 Q N 3.605 123.286 119.800 -0.199 0.000 2.322 147 Q HA 0.410 4.750 4.340 -0.000 0.000 0.265 147 Q C -1.405 174.517 176.000 -0.129 0.000 0.985 147 Q CA -0.430 55.314 55.803 -0.098 0.000 0.849 147 Q CB 2.536 31.239 28.738 -0.058 0.000 1.274 147 Q HN 0.710 nan 8.270 nan 0.000 0.449 148 W N 2.509 123.804 121.300 -0.008 0.000 2.390 148 W HA 0.363 5.023 4.660 -0.000 0.000 0.312 148 W C -0.017 176.473 176.519 -0.049 0.000 1.123 148 W CA -0.439 56.901 57.345 -0.008 0.000 1.202 148 W CB 1.161 30.632 29.460 0.017 0.000 1.251 148 W HN 0.220 nan 8.180 nan 0.000 0.511 149 K N 2.808 123.335 120.400 0.213 0.000 2.426 149 K HA 0.559 4.878 4.320 -0.000 0.000 0.254 149 K C -1.341 175.210 176.600 -0.082 0.000 0.936 149 K CA -0.933 55.373 56.287 0.032 0.000 0.801 149 K CB 2.366 34.855 32.500 -0.019 0.000 1.139 149 K HN 0.126 nan 8.250 nan 0.000 0.424 150 V N 3.378 123.156 119.914 -0.227 0.000 2.350 150 V HA 0.113 4.233 4.120 -0.000 0.000 0.285 150 V C -0.331 175.503 176.094 -0.433 0.000 1.014 150 V CA -0.687 61.309 62.300 -0.507 0.000 0.831 150 V CB 1.256 32.684 31.823 -0.658 0.000 1.000 150 V HN 0.875 nan 8.190 nan 0.000 0.433 151 D N 4.493 124.680 120.400 -0.355 0.000 2.708 151 D HA -0.204 4.436 4.640 -0.000 0.000 0.236 151 D C 0.933 177.143 176.300 -0.149 0.000 1.146 151 D CA 1.088 54.966 54.000 -0.204 0.000 0.662 151 D CB -0.728 39.985 40.800 -0.145 0.000 1.059 151 D HN 0.851 nan 8.370 nan 0.000 0.428 152 N N -2.660 115.959 118.700 -0.135 0.000 2.800 152 N HA -0.232 4.508 4.740 -0.000 0.000 0.250 152 N C -0.085 175.373 175.510 -0.087 0.000 1.078 152 N CA 1.350 54.345 53.050 -0.091 0.000 0.804 152 N CB -1.059 37.389 38.487 -0.066 0.000 1.135 152 N HN 0.574 nan 8.380 nan 0.000 0.565 153 A N 0.735 123.483 122.820 -0.121 0.000 2.249 153 A HA 0.561 4.881 4.320 -0.000 0.000 0.314 153 A C 0.307 177.845 177.584 -0.076 0.000 1.290 153 A CA -0.534 51.443 52.037 -0.101 0.000 0.893 153 A CB 0.766 19.683 19.000 -0.139 0.000 1.165 153 A HN 0.249 nan 8.150 nan 0.000 0.530 154 L N 2.793 123.993 121.223 -0.037 0.000 2.534 154 L HA 0.137 4.477 4.340 -0.000 0.000 0.271 154 L C 0.070 176.946 176.870 0.009 0.000 1.178 154 L CA 0.704 55.543 54.840 -0.002 0.000 0.907 154 L CB 0.278 42.338 42.059 0.003 0.000 1.164 154 L HN 0.652 nan 8.230 nan 0.000 0.482 155 Q N 3.678 123.508 119.800 0.051 0.000 2.261 155 Q HA 0.411 4.751 4.340 -0.000 0.000 0.252 155 Q C -0.569 175.475 176.000 0.074 0.000 0.915 155 Q CA -0.105 55.726 55.803 0.046 0.000 0.915 155 Q CB 1.585 30.352 28.738 0.049 0.000 1.204 155 Q HN 0.695 nan 8.270 nan 0.000 0.421 156 S N -0.133 115.592 115.700 0.042 0.000 2.614 156 S HA 0.571 5.041 4.470 -0.000 0.000 0.275 156 S C 0.321 174.941 174.600 0.032 0.000 1.161 156 S CA 0.408 58.636 58.200 0.048 0.000 0.969 156 S CB 0.876 64.098 63.200 0.036 0.000 1.059 156 S HN 0.867 nan 8.310 nan 0.000 0.482 157 G N 3.952 112.775 108.800 0.039 0.000 2.175 157 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.244 157 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.244 157 G C 0.131 175.041 174.900 0.016 0.000 0.982 157 G CA 0.434 45.550 45.100 0.027 0.000 0.641 157 G HN 1.161 nan 8.290 nan 0.000 0.527 158 N N 0.148 118.851 118.700 0.004 0.000 2.282 158 N HA 0.401 5.141 4.740 -0.000 0.000 0.240 158 N C 0.157 175.634 175.510 -0.055 0.000 1.182 158 N CA 0.606 53.641 53.050 -0.024 0.000 0.874 158 N CB 0.347 38.811 38.487 -0.039 0.000 1.126 158 N HN 1.042 nan 8.380 nan 0.000 0.516 159 S N -1.127 114.569 115.700 -0.007 0.000 2.588 159 S HA 0.620 5.090 4.470 -0.000 0.000 0.275 159 S C -1.146 173.504 174.600 0.084 0.000 1.130 159 S CA -0.728 57.479 58.200 0.012 0.000 0.855 159 S CB 2.500 65.727 63.200 0.046 0.000 1.116 159 S HN 0.116 nan 8.310 nan 0.000 0.472 160 Q N 0.327 120.191 119.800 0.106 0.000 2.421 160 Q HA 0.600 4.940 4.340 -0.000 0.000 0.280 160 Q C -1.412 174.676 176.000 0.146 0.000 1.085 160 Q CA -0.805 55.062 55.803 0.107 0.000 0.807 160 Q CB 2.653 31.433 28.738 0.070 0.000 1.405 160 Q HN 0.886 nan 8.270 nan 0.000 0.419 161 E N -0.551 119.726 120.200 0.128 0.000 2.408 161 E HA 0.762 5.111 4.350 -0.000 0.000 0.275 161 E C -1.394 175.271 176.600 0.109 0.000 0.935 161 E CA -0.964 55.519 56.400 0.137 0.000 0.775 161 E CB 2.050 31.836 29.700 0.143 0.000 1.277 161 E HN 0.490 nan 8.360 nan 0.000 0.455 162 S N 0.185 115.954 115.700 0.115 0.000 2.536 162 S HA 0.590 5.060 4.470 -0.000 0.000 0.271 162 S C -0.959 173.713 174.600 0.120 0.000 1.134 162 S CA -0.826 57.434 58.200 0.100 0.000 0.897 162 S CB 1.492 64.742 63.200 0.083 0.000 1.094 162 S HN 0.406 nan 8.310 nan 0.000 0.473 163 V N 2.635 122.619 119.914 0.115 0.000 2.581 163 V HA 0.668 4.787 4.120 -0.000 0.000 0.303 163 V C 0.903 177.074 176.094 0.129 0.000 1.041 163 V CA -0.492 61.891 62.300 0.139 0.000 0.907 163 V CB 1.751 33.651 31.823 0.128 0.000 0.994 163 V HN 1.142 nan 8.190 nan 0.000 0.442 164 T N 1.099 115.731 114.554 0.130 0.000 2.828 164 T HA 0.333 4.683 4.350 -0.000 0.000 0.290 164 T C 0.043 174.826 174.700 0.139 0.000 1.019 164 T CA -0.699 61.460 62.100 0.099 0.000 1.031 164 T CB 0.755 69.657 68.868 0.056 0.000 1.001 164 T HN 0.781 nan 8.240 nan 0.000 0.531 165 E N 0.984 121.236 120.200 0.086 0.000 2.392 165 E HA 0.066 4.416 4.350 -0.000 0.000 0.259 165 E C 0.075 176.645 176.600 -0.050 0.000 1.108 165 E CA -0.658 55.794 56.400 0.086 0.000 0.916 165 E CB 0.390 30.118 29.700 0.046 0.000 0.989 165 E HN 0.826 nan 8.360 nan 0.000 0.432 166 Q N 0.712 120.405 119.800 -0.177 0.000 2.304 166 Q HA -0.109 4.231 4.340 -0.000 0.000 0.301 166 Q C -0.693 175.126 176.000 -0.301 0.000 1.063 166 Q CA 0.255 55.700 55.803 -0.596 0.000 0.947 166 Q CB 0.398 28.849 28.738 -0.478 0.000 1.201 166 Q HN 0.479 nan 8.270 nan 0.000 0.389 167 D N 1.180 121.393 120.400 -0.313 0.000 2.390 167 D HA -0.015 4.625 4.640 -0.000 0.000 0.249 167 D C 0.834 177.060 176.300 -0.123 0.000 1.144 167 D CA 0.557 54.458 54.000 -0.167 0.000 0.880 167 D CB 0.905 41.620 40.800 -0.142 0.000 1.182 167 D HN 0.584 nan 8.370 nan 0.000 0.451 168 S N 3.439 119.095 115.700 -0.073 0.000 2.507 168 S HA -0.109 4.361 4.470 -0.000 0.000 0.235 168 S C 1.276 175.852 174.600 -0.041 0.000 0.988 168 S CA 0.653 58.827 58.200 -0.044 0.000 0.944 168 S CB 0.005 63.194 63.200 -0.019 0.000 0.762 168 S HN 0.392 nan 8.310 nan 0.000 0.526 169 K N 1.184 121.554 120.400 -0.050 0.000 2.367 169 K HA 0.167 4.487 4.320 -0.000 0.000 0.198 169 K C 0.894 177.461 176.600 -0.055 0.000 1.132 169 K CA 1.281 57.543 56.287 -0.043 0.000 0.941 169 K CB -0.256 32.226 32.500 -0.029 0.000 1.052 169 K HN 0.680 nan 8.250 nan 0.000 0.507 170 D N -1.235 119.124 120.400 -0.069 0.000 2.433 170 D HA 0.118 4.758 4.640 -0.000 0.000 0.211 170 D C -0.041 176.189 176.300 -0.116 0.000 1.114 170 D CA 0.026 53.981 54.000 -0.075 0.000 0.837 170 D CB 0.623 41.394 40.800 -0.049 0.000 0.984 170 D HN -0.141 nan 8.370 nan 0.000 0.505 171 S N -1.017 114.593 115.700 -0.150 0.000 3.261 171 S HA -0.198 4.272 4.470 -0.000 0.000 0.287 171 S C 0.636 175.095 174.600 -0.236 0.000 1.281 171 S CA 1.077 59.147 58.200 -0.217 0.000 1.053 171 S CB -2.589 60.462 63.200 -0.249 0.000 1.251 171 S HN 0.838 nan 8.310 nan 0.000 0.659 172 T N -1.154 113.285 114.554 -0.191 0.000 2.862 172 T HA 0.729 5.079 4.350 -0.000 0.000 0.276 172 T C -0.234 174.230 174.700 -0.393 0.000 0.974 172 T CA -0.481 61.535 62.100 -0.140 0.000 0.966 172 T CB 0.905 69.738 68.868 -0.059 0.000 1.072 172 T HN 0.193 nan 8.240 nan 0.000 0.538 173 Y N -0.975 119.096 120.300 -0.381 0.000 2.562 173 Y HA 0.644 5.194 4.550 -0.000 0.000 0.343 173 Y C 0.427 175.875 175.900 -0.754 0.000 1.025 173 Y CA -0.896 56.889 58.100 -0.524 0.000 1.082 173 Y CB 2.672 40.760 38.460 -0.620 0.000 1.264 173 Y HN 0.735 nan 8.280 nan 0.000 0.478 174 S N 1.796 117.390 115.700 -0.177 0.000 2.548 174 S HA 0.698 5.168 4.470 -0.000 0.000 0.286 174 S C -1.732 173.019 174.600 0.251 0.000 1.098 174 S CA -0.749 57.492 58.200 0.069 0.000 0.930 174 S CB 1.617 64.877 63.200 0.100 0.000 1.070 174 S HN 0.558 nan 8.310 nan 0.000 0.480 175 L N 1.981 123.465 121.223 0.435 0.000 2.408 175 L HA 0.758 5.097 4.340 -0.000 0.000 0.268 175 L C -0.875 176.142 176.870 0.245 0.000 0.986 175 L CA -0.184 54.856 54.840 0.333 0.000 0.820 175 L CB 2.025 44.322 42.059 0.396 0.000 1.303 175 L HN 0.653 nan 8.230 nan 0.000 0.411 176 S N 2.712 118.531 115.700 0.199 0.000 2.596 176 S HA 0.530 4.999 4.470 -0.000 0.000 0.318 176 S C -0.944 173.779 174.600 0.205 0.000 1.097 176 S CA -0.379 57.939 58.200 0.197 0.000 1.080 176 S CB 1.366 64.663 63.200 0.162 0.000 0.991 176 S HN 0.639 nan 8.310 nan 0.000 0.471 177 S N 3.794 119.648 115.700 0.257 0.000 2.456 177 S HA 0.602 5.072 4.470 -0.000 0.000 0.316 177 S C -0.633 174.268 174.600 0.501 0.000 1.089 177 S CA -0.374 58.035 58.200 0.349 0.000 1.101 177 S CB 0.872 64.266 63.200 0.322 0.000 0.995 177 S HN 0.723 nan 8.310 nan 0.000 0.468 178 T N 5.657 120.416 114.554 0.343 0.000 2.756 178 T HA 0.389 4.738 4.350 -0.000 0.000 0.290 178 T C -0.630 174.067 174.700 -0.006 0.000 0.985 178 T CA -0.342 61.877 62.100 0.198 0.000 0.955 178 T CB 0.699 69.626 68.868 0.099 0.000 0.930 178 T HN 0.557 nan 8.240 nan 0.000 0.451 179 L N 4.652 125.662 121.223 -0.356 0.000 2.257 179 L HA 0.530 4.870 4.340 -0.000 0.000 0.290 179 L C -0.125 176.541 176.870 -0.341 0.000 1.044 179 L CA 0.232 54.659 54.840 -0.689 0.000 0.810 179 L CB 0.837 41.908 42.059 -1.647 0.000 1.193 179 L HN 0.507 nan 8.230 nan 0.000 0.425 180 T N 6.626 121.060 114.554 -0.200 0.000 2.794 180 T HA 0.680 5.030 4.350 -0.000 0.000 0.280 180 T C -0.357 174.301 174.700 -0.069 0.000 0.987 180 T CA -0.346 61.686 62.100 -0.112 0.000 0.993 180 T CB 0.855 69.683 68.868 -0.067 0.000 0.939 180 T HN 0.470 nan 8.240 nan 0.000 0.449 181 L N 1.743 122.945 121.223 -0.034 0.000 2.359 181 L HA 0.617 4.956 4.340 -0.000 0.000 0.256 181 L C 0.427 177.317 176.870 0.033 0.000 1.026 181 L CA -1.282 53.578 54.840 0.033 0.000 0.828 181 L CB 2.300 44.438 42.059 0.132 0.000 1.406 181 L HN 0.686 nan 8.230 nan 0.000 0.413 182 S N -0.504 115.232 115.700 0.059 0.000 2.592 182 S HA 0.165 4.634 4.470 -0.000 0.000 0.271 182 S C 0.781 175.434 174.600 0.087 0.000 1.326 182 S CA -0.463 57.767 58.200 0.050 0.000 1.024 182 S CB 1.671 64.899 63.200 0.047 0.000 0.921 182 S HN 0.778 nan 8.310 nan 0.000 0.527 183 K N 1.744 122.183 120.400 0.065 0.000 2.020 183 K HA -0.204 4.116 4.320 -0.000 0.000 0.212 183 K C 2.229 178.918 176.600 0.148 0.000 1.050 183 K CA 1.634 57.984 56.287 0.105 0.000 0.929 183 K CB -1.062 31.475 32.500 0.061 0.000 0.714 183 K HN 0.796 nan 8.250 nan 0.000 0.443 184 A N 1.505 124.379 122.820 0.090 0.000 1.884 184 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 184 A C 1.744 179.372 177.584 0.074 0.000 1.197 184 A CA 2.503 54.580 52.037 0.067 0.000 0.637 184 A CB -1.098 17.926 19.000 0.041 0.000 0.827 184 A HN 0.591 nan 8.150 nan 0.000 0.450 185 D N -2.286 118.176 120.400 0.105 0.000 2.117 185 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 185 D C 1.730 178.162 176.300 0.219 0.000 0.987 185 D CA 1.586 55.664 54.000 0.130 0.000 0.829 185 D CB -0.355 40.545 40.800 0.168 0.000 0.961 185 D HN 0.600 nan 8.370 nan 0.000 0.460 186 Y N 1.847 122.239 120.300 0.153 0.000 2.165 186 Y HA -0.223 4.327 4.550 -0.000 0.000 0.286 186 Y C 1.846 177.861 175.900 0.193 0.000 1.155 186 Y CA 1.408 59.645 58.100 0.227 0.000 1.164 186 Y CB 0.002 38.522 38.460 0.100 0.000 0.978 186 Y HN -0.106 nan 8.280 nan 0.000 0.513 187 E N 0.440 120.681 120.200 0.069 0.000 2.268 187 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 187 E C 1.614 178.148 176.600 -0.112 0.000 0.995 187 E CA 1.120 57.487 56.400 -0.055 0.000 0.836 187 E CB -0.204 29.514 29.700 0.029 0.000 0.763 187 E HN 0.582 nan 8.360 nan 0.000 0.491 188 K N 0.145 120.447 120.400 -0.164 0.000 2.487 188 K HA 0.037 4.357 4.320 -0.000 0.000 0.192 188 K C 0.325 176.607 176.600 -0.531 0.000 1.027 188 K CA 0.311 56.399 56.287 -0.332 0.000 1.054 188 K CB 0.282 32.540 32.500 -0.403 0.000 0.824 188 K HN 0.105 nan 8.250 nan 0.000 0.510 189 H N -0.581 118.465 119.070 -0.041 0.000 2.747 189 H HA 0.195 4.751 4.556 -0.000 0.000 0.371 189 H C 0.292 175.599 175.328 -0.035 0.000 1.161 189 H CA -0.559 55.441 56.048 -0.080 0.000 1.167 189 H CB 2.277 31.927 29.762 -0.187 0.000 1.732 189 H HN -0.181 nan 8.280 nan 0.000 0.544 190 K N 1.035 121.476 120.400 0.067 0.000 2.225 190 K HA 0.171 4.491 4.320 -0.000 0.000 0.204 190 K C -0.149 176.488 176.600 0.062 0.000 1.047 190 K CA 0.397 56.721 56.287 0.063 0.000 0.970 190 K CB 0.680 33.195 32.500 0.024 0.000 0.939 190 K HN 0.208 nan 8.250 nan 0.000 0.472 191 V N 2.572 122.429 119.914 -0.096 0.000 2.407 191 V HA 0.235 4.355 4.120 -0.000 0.000 0.278 191 V C -1.136 174.721 176.094 -0.396 0.000 1.037 191 V CA -0.579 61.630 62.300 -0.151 0.000 0.900 191 V CB 0.711 32.461 31.823 -0.121 0.000 0.983 191 V HN 0.117 nan 8.190 nan 0.000 0.459 192 Y N 2.928 122.988 120.300 -0.400 0.000 2.338 192 Y HA 0.736 5.285 4.550 -0.000 0.000 0.328 192 Y C 0.315 176.108 175.900 -0.178 0.000 0.965 192 Y CA -0.456 57.440 58.100 -0.340 0.000 1.208 192 Y CB 1.896 39.951 38.460 -0.676 0.000 1.132 192 Y HN 0.756 nan 8.280 nan 0.000 0.469 193 A N 1.803 124.673 122.820 0.084 0.000 2.374 193 A HA 0.717 5.037 4.320 -0.000 0.000 0.317 193 A C -1.319 176.292 177.584 0.045 0.000 1.094 193 A CA -0.732 51.341 52.037 0.060 0.000 0.765 193 A CB 1.191 20.180 19.000 -0.017 0.000 1.268 193 A HN 0.822 nan 8.150 nan 0.000 0.438 194 c N 1.859 120.380 118.600 -0.132 0.000 2.293 194 c HA 0.654 5.224 4.570 -0.000 0.000 0.323 194 c C -0.229 173.686 174.090 -0.292 0.000 1.240 194 c CA -0.362 55.700 56.329 -0.445 0.000 1.497 194 c CB -0.434 41.717 42.510 -0.599 0.000 2.171 194 c HN 0.902 nan 8.230 nan 0.000 0.465 195 E N 4.379 124.417 120.200 -0.270 0.000 2.134 195 E HA 0.597 4.946 4.350 -0.000 0.000 0.278 195 E C -1.234 175.245 176.600 -0.202 0.000 0.959 195 E CA -0.302 55.987 56.400 -0.185 0.000 0.783 195 E CB 1.398 31.023 29.700 -0.125 0.000 1.095 195 E HN 0.633 nan 8.360 nan 0.000 0.399 196 V N 3.723 123.529 119.914 -0.179 0.000 2.495 196 V HA 0.331 4.451 4.120 -0.000 0.000 0.298 196 V C 0.004 176.023 176.094 -0.126 0.000 1.031 196 V CA -0.634 61.559 62.300 -0.177 0.000 0.871 196 V CB 1.823 33.518 31.823 -0.214 0.000 0.988 196 V HN 0.704 nan 8.190 nan 0.000 0.432 197 T N 4.276 118.768 114.554 -0.103 0.000 2.812 197 T HA 0.572 4.922 4.350 -0.000 0.000 0.282 197 T C -1.116 173.569 174.700 -0.025 0.000 0.990 197 T CA -0.327 61.734 62.100 -0.064 0.000 0.960 197 T CB 0.526 69.355 68.868 -0.065 0.000 0.948 197 T HN 0.874 nan 8.240 nan 0.000 0.438 198 H N 3.191 122.184 119.070 -0.129 0.000 3.046 198 H HA 0.252 4.808 4.556 -0.000 0.000 0.361 198 H C 0.527 175.811 175.328 -0.074 0.000 1.235 198 H CA -0.378 55.593 56.048 -0.128 0.000 1.146 198 H CB 2.190 31.832 29.762 -0.200 0.000 1.859 198 H HN 0.754 nan 8.280 nan 0.000 0.548 199 Q N 2.213 121.676 119.800 -0.561 0.000 2.197 199 Q HA -0.095 4.244 4.340 -0.000 0.000 0.207 199 Q C 1.332 177.317 176.000 -0.025 0.000 0.984 199 Q CA 2.083 57.721 55.803 -0.276 0.000 0.869 199 Q CB -0.259 28.276 28.738 -0.338 0.000 0.906 199 Q HN 0.797 nan 8.270 nan 0.000 0.426 200 G N -0.148 108.788 108.800 0.226 0.000 2.920 200 G HA2 0.120 4.080 3.960 -0.000 0.000 0.208 200 G HA3 0.120 4.080 3.960 -0.000 0.000 0.208 200 G C 0.138 175.113 174.900 0.125 0.000 1.159 200 G CA -0.209 45.020 45.100 0.215 0.000 0.784 200 G HN 0.179 nan 8.290 nan 0.000 0.535 201 L N 1.716 122.999 121.223 0.101 0.000 2.276 201 L HA 0.209 4.549 4.340 -0.000 0.000 0.286 201 L C 1.731 178.606 176.870 0.008 0.000 1.024 201 L CA -0.538 54.322 54.840 0.034 0.000 0.826 201 L CB 1.821 43.888 42.059 0.013 0.000 1.211 201 L HN 0.181 nan 8.230 nan 0.000 0.422 202 S N 0.908 116.609 115.700 0.002 0.000 2.387 202 S HA -0.079 4.391 4.470 -0.000 0.000 0.230 202 S C 0.787 175.377 174.600 -0.015 0.000 1.035 202 S CA 0.639 58.835 58.200 -0.006 0.000 1.014 202 S CB -0.077 63.119 63.200 -0.006 0.000 0.836 202 S HN 0.583 nan 8.310 nan 0.000 0.466 203 S N 1.641 117.329 115.700 -0.020 0.000 2.595 203 S HA 0.647 5.117 4.470 -0.000 0.000 0.281 203 S C -3.059 171.519 174.600 -0.037 0.000 1.117 203 S CA -1.382 56.801 58.200 -0.028 0.000 0.873 203 S CB 1.707 64.890 63.200 -0.028 0.000 1.108 203 S HN 0.096 nan 8.310 nan 0.000 0.477 204 P HA 0.238 nan 4.420 nan 0.000 0.268 204 P C -1.182 176.078 177.300 -0.067 0.000 1.205 204 P CA -0.220 62.845 63.100 -0.059 0.000 0.771 204 P CB 0.382 32.047 31.700 -0.059 0.000 0.858 205 V N 3.606 123.468 119.914 -0.086 0.000 2.547 205 V HA 0.433 4.553 4.120 -0.000 0.000 0.299 205 V C 0.184 176.213 176.094 -0.109 0.000 1.040 205 V CA -0.092 62.151 62.300 -0.095 0.000 0.913 205 V CB 1.950 33.705 31.823 -0.112 0.000 0.992 205 V HN 0.511 nan 8.190 nan 0.000 0.449 206 T N 4.947 119.444 114.554 -0.095 0.000 2.841 206 T HA 0.474 4.823 4.350 -0.000 0.000 0.285 206 T C -0.673 173.979 174.700 -0.081 0.000 0.991 206 T CA -0.844 61.200 62.100 -0.094 0.000 0.966 206 T CB 1.174 69.999 68.868 -0.071 0.000 0.962 206 T HN 0.397 nan 8.240 nan 0.000 0.438 207 K N 2.900 123.249 120.400 -0.084 0.000 2.339 207 K HA 0.672 4.992 4.320 -0.000 0.000 0.264 207 K C -0.353 176.262 176.600 0.025 0.000 0.986 207 K CA -0.623 55.638 56.287 -0.043 0.000 0.866 207 K CB 1.738 34.193 32.500 -0.075 0.000 1.103 207 K HN 0.802 nan 8.250 nan 0.000 0.441 208 S N 1.714 117.454 115.700 0.067 0.000 2.595 208 S HA 0.839 5.309 4.470 -0.000 0.000 0.281 208 S C -0.682 174.038 174.600 0.201 0.000 1.117 208 S CA -0.918 57.343 58.200 0.101 0.000 0.873 208 S CB 1.326 64.537 63.200 0.018 0.000 1.108 208 S HN 0.453 nan 8.310 nan 0.000 0.477 209 F N -0.827 119.213 119.950 0.150 0.000 2.626 209 F HA 0.706 5.233 4.527 -0.000 0.000 0.311 209 F C -1.315 174.591 175.800 0.177 0.000 1.088 209 F CA -1.109 56.971 58.000 0.132 0.000 0.949 209 F CB 1.152 40.224 39.000 0.120 0.000 1.322 209 F HN 0.495 nan 8.300 nan 0.000 0.461 210 N N 2.356 121.256 118.700 0.334 0.000 2.425 210 N HA 0.240 4.980 4.740 -0.000 0.000 0.268 210 N C -0.698 175.033 175.510 0.368 0.000 0.991 210 N CA -0.632 52.548 53.050 0.218 0.000 0.931 210 N CB 1.976 40.548 38.487 0.140 0.000 1.130 210 N HN 0.764 nan 8.380 nan 0.000 0.493 211 R N 1.023 121.695 120.500 0.287 0.000 2.566 211 R HA 0.011 4.351 4.340 -0.000 0.000 0.273 211 R C 0.831 177.230 176.300 0.166 0.000 0.981 211 R CA 1.269 57.514 56.100 0.243 0.000 1.091 211 R CB -0.069 30.172 30.300 -0.098 0.000 0.924 211 R HN 0.829 nan 8.270 nan 0.000 0.411 212 G N 2.829 111.727 108.800 0.163 0.000 2.176 212 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.252 212 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.252 212 G C -0.228 174.729 174.900 0.095 0.000 1.024 212 G CA 0.520 45.683 45.100 0.104 0.000 0.755 212 G HN 0.682 nan 8.290 nan 0.000 0.507 213 E N -0.494 119.778 120.200 0.120 0.000 2.182 213 E HA 0.479 4.829 4.350 -0.000 0.000 0.258 213 E C 0.265 176.908 176.600 0.071 0.000 0.879 213 E CA -0.692 55.767 56.400 0.097 0.000 0.754 213 E CB 1.271 31.046 29.700 0.124 0.000 1.162 213 E HN 0.311 nan 8.360 nan 0.000 0.419 214 C N 0.000 119.329 119.300 0.048 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.037 59.018 0.032 0.000 1.963 214 C CB 0.000 27.755 27.740 0.025 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568