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 1jq3_1_A DATA FIRST_RESID 2 DATA SEQUENCE RTLKELEREL QPRQHLWYFE YYTGNNVGLF MKMNRVIYSG QSDIQRIDIF DATA SEQUENCE ENPDLGVVFA LDGITMTTEK DEFMYHEMLA HVPMFLHPNP KKVLIIGGGD DATA SEQUENCE GGTLREVLKH DSVEKAILCE VDGLVIEAAR KYLKQTSCGF DDPRAEIVIA DATA SEQUENCE NGAEYVRKFK NEFDVIIIDS TDPTAGQGGH LFTEEFYQAC YDALKEDGVF DATA SEQUENCE SAETEDPFYD IGWFKLAYRR ISKVFPITRV YLGFMTTYPS GMWSYTFASK DATA SEQUENCE GIDPIKDFDP EKVRKFNKEL KYYNEEVHVA SFALPNFVKK ELGLM 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.304 176.300 0.006 0.000 0.893 2 R CA 0.000 56.103 56.100 0.005 0.000 0.921 2 R CB 0.000 30.303 30.300 0.005 0.000 0.687 3 T N -0.656 113.902 114.554 0.007 0.000 2.927 3 T HA 0.574 4.926 4.350 0.003 0.000 0.281 3 T C 1.380 176.086 174.700 0.009 0.000 0.998 3 T CA -0.237 61.868 62.100 0.008 0.000 1.019 3 T CB 1.185 70.058 68.868 0.008 0.000 1.061 3 T HN 0.573 nan 8.240 nan 0.000 0.518 4 L N 0.868 122.097 121.223 0.010 0.000 1.989 4 L HA 0.005 4.346 4.340 0.003 0.000 0.211 4 L C 2.938 179.815 176.870 0.012 0.000 1.071 4 L CA 1.890 56.737 54.840 0.011 0.000 0.749 4 L CB -0.705 41.362 42.059 0.013 0.000 0.890 4 L HN 0.835 nan 8.230 nan 0.000 0.431 5 K N -0.031 120.376 120.400 0.012 0.000 2.074 5 K HA -0.248 4.074 4.320 0.003 0.000 0.209 5 K C 1.978 178.584 176.600 0.010 0.000 1.048 5 K CA 1.815 58.109 56.287 0.012 0.000 0.926 5 K CB -0.076 32.431 32.500 0.012 0.000 0.713 5 K HN 0.403 nan 8.250 nan 0.000 0.444 6 E N 0.178 120.383 120.200 0.009 0.000 2.153 6 E HA -0.176 4.175 4.350 0.003 0.000 0.194 6 E C 1.819 178.423 176.600 0.007 0.000 0.988 6 E CA 1.069 57.473 56.400 0.007 0.000 0.811 6 E CB 0.010 29.714 29.700 0.006 0.000 0.746 6 E HN 0.366 nan 8.360 nan 0.000 0.466 7 L N 0.685 121.913 121.223 0.008 0.000 2.529 7 L HA 0.082 4.423 4.340 0.003 0.000 0.223 7 L C 0.631 177.506 176.870 0.008 0.000 1.113 7 L CA 0.016 54.861 54.840 0.007 0.000 0.861 7 L CB 0.019 42.082 42.059 0.007 0.000 1.012 7 L HN -0.041 nan 8.230 nan 0.000 0.461 8 E N 1.306 121.512 120.200 0.010 0.000 2.360 8 E HA 0.197 4.549 4.350 0.003 0.000 0.269 8 E C -0.232 176.374 176.600 0.010 0.000 1.022 8 E CA -0.091 56.316 56.400 0.011 0.000 0.887 8 E CB 0.820 30.528 29.700 0.014 0.000 0.990 8 E HN 0.096 nan 8.360 nan 0.000 0.426 9 R N 1.726 122.232 120.500 0.011 0.000 2.950 9 R HA 0.284 4.626 4.340 0.003 0.000 0.253 9 R C -0.545 175.762 176.300 0.011 0.000 1.168 9 R CA -1.216 54.890 56.100 0.010 0.000 1.014 9 R CB 0.342 30.647 30.300 0.008 0.000 1.228 9 R HN 0.438 nan 8.270 nan 0.000 0.487 10 E N 1.221 121.427 120.200 0.011 0.000 2.480 10 E HA -0.003 4.349 4.350 0.003 0.000 0.258 10 E C -0.719 175.889 176.600 0.013 0.000 0.984 10 E CA -0.116 56.291 56.400 0.012 0.000 0.930 10 E CB 0.188 29.894 29.700 0.010 0.000 0.936 10 E HN 0.287 nan 8.360 nan 0.000 0.466 11 L N 4.975 126.208 121.223 0.016 0.000 2.410 11 L HA 0.105 4.447 4.340 0.003 0.000 0.273 11 L C -0.433 176.448 176.870 0.018 0.000 1.144 11 L CA 0.710 55.562 54.840 0.019 0.000 0.863 11 L CB 0.465 42.538 42.059 0.023 0.000 1.140 11 L HN 0.543 nan 8.230 nan 0.000 0.463 12 Q N 7.124 126.935 119.800 0.019 0.000 2.293 12 Q HA 0.459 4.800 4.340 0.003 0.000 0.261 12 Q C -2.232 173.782 176.000 0.025 0.000 0.960 12 Q CA -1.946 53.867 55.803 0.017 0.000 0.882 12 Q CB 1.427 30.172 28.738 0.012 0.000 1.275 12 Q HN 0.523 nan 8.270 nan 0.000 0.445 13 P HA 0.144 nan 4.420 nan 0.000 0.271 13 P C -0.658 176.661 177.300 0.032 0.000 1.218 13 P CA 0.055 63.165 63.100 0.016 0.000 0.780 13 P CB 1.394 33.086 31.700 -0.014 0.000 0.901 14 R N 0.821 121.364 120.500 0.072 0.000 3.212 14 R HA 0.288 4.629 4.340 0.003 0.000 0.240 14 R C 0.747 177.121 176.300 0.123 0.000 1.470 14 R CA -0.652 55.498 56.100 0.084 0.000 1.041 14 R CB 0.463 30.752 30.300 -0.018 0.000 1.494 14 R HN 0.443 nan 8.270 nan 0.000 0.502 15 Q N 0.697 120.621 119.800 0.206 0.000 2.189 15 Q HA 0.113 4.454 4.340 0.003 0.000 0.221 15 Q C 0.397 176.694 176.000 0.495 0.000 0.848 15 Q CA 0.109 56.114 55.803 0.337 0.000 1.007 15 Q CB 0.306 29.265 28.738 0.369 0.000 1.116 15 Q HN 0.705 nan 8.270 nan 0.000 0.481 16 H N -0.394 118.714 119.070 0.064 0.000 2.639 16 H HA 0.322 4.879 4.556 0.003 0.000 0.267 16 H C -0.016 175.326 175.328 0.023 0.000 0.958 16 H CA -0.371 55.750 56.048 0.122 0.000 1.221 16 H CB 0.206 30.003 29.762 0.059 0.000 1.446 16 H HN 0.177 nan 8.280 nan 0.000 0.512 17 L N 1.056 121.859 121.223 -0.701 0.000 2.313 17 L HA 0.405 4.747 4.340 0.003 0.000 0.283 17 L C -1.389 175.011 176.870 -0.785 0.000 1.013 17 L CA -0.681 53.797 54.840 -0.603 0.000 0.816 17 L CB 1.281 42.965 42.059 -0.624 0.000 1.236 17 L HN 0.058 nan 8.230 nan 0.000 0.419 18 W N 1.944 123.221 121.300 -0.039 0.000 3.033 18 W HA 0.436 5.098 4.660 0.002 0.000 0.336 18 W C -1.012 175.559 176.519 0.087 0.000 1.173 18 W CA -0.583 56.796 57.345 0.057 0.000 1.185 18 W CB 1.526 31.126 29.460 0.234 0.000 1.425 18 W HN 0.217 nan 8.180 nan 0.000 0.536 19 Y N 2.235 122.609 120.300 0.124 0.000 2.341 19 Y HA 0.687 5.238 4.550 0.002 0.000 0.338 19 Y C -1.724 174.270 175.900 0.156 0.000 0.965 19 Y CA -1.901 56.204 58.100 0.008 0.000 1.108 19 Y CB 0.632 38.873 38.460 -0.366 0.000 1.180 19 Y HN 0.276 nan 8.280 nan 0.000 0.458 20 F N 4.909 124.577 119.950 -0.469 0.000 2.449 20 F HA 0.355 4.883 4.527 0.003 0.000 0.342 20 F C -0.183 175.151 175.800 -0.777 0.000 1.127 20 F CA -0.834 56.859 58.000 -0.513 0.000 0.975 20 F CB 1.645 40.432 39.000 -0.356 0.000 1.146 20 F HN 0.537 nan 8.300 nan 0.000 0.444 21 E N 3.922 123.724 120.200 -0.664 0.000 2.151 21 E HA 0.303 4.654 4.350 0.003 0.000 0.275 21 E C -1.602 174.749 176.600 -0.416 0.000 0.936 21 E CA -0.592 55.547 56.400 -0.436 0.000 0.777 21 E CB 0.926 30.492 29.700 -0.223 0.000 1.108 21 E HN 0.517 nan 8.360 nan 0.000 0.401 22 Y N 2.956 123.158 120.300 -0.162 0.000 2.323 22 Y HA 0.222 4.773 4.550 0.003 0.000 0.331 22 Y C -0.218 175.648 175.900 -0.056 0.000 1.092 22 Y CA -0.454 57.541 58.100 -0.175 0.000 1.150 22 Y CB 0.646 39.052 38.460 -0.091 0.000 1.200 22 Y HN 0.478 nan 8.280 nan 0.000 0.472 23 Y N 0.156 120.432 120.300 -0.040 0.000 2.326 23 Y HA 0.195 4.747 4.550 0.003 0.000 0.324 23 Y C 0.854 176.711 175.900 -0.071 0.000 1.291 23 Y CA -2.029 55.972 58.100 -0.166 0.000 1.348 23 Y CB 0.290 38.389 38.460 -0.601 0.000 1.294 23 Y HN 0.455 nan 8.280 nan 0.000 0.525 24 T N 1.766 116.408 114.554 0.146 0.000 2.866 24 T HA 0.330 4.682 4.350 0.003 0.000 0.293 24 T C 1.038 175.811 174.700 0.121 0.000 1.005 24 T CA 1.637 63.813 62.100 0.127 0.000 1.162 24 T CB -0.344 68.612 68.868 0.147 0.000 0.968 24 T HN 0.993 nan 8.240 nan 0.000 0.530 25 G N 3.818 112.671 108.800 0.088 0.000 2.259 25 G HA2 -0.293 3.668 3.960 0.003 0.000 0.217 25 G HA3 -0.293 3.668 3.960 0.003 0.000 0.217 25 G C 0.480 175.416 174.900 0.060 0.000 1.001 25 G CA 0.000 45.145 45.100 0.074 0.000 0.627 25 G HN 0.752 nan 8.290 nan 0.000 0.501 26 N N -0.303 118.447 118.700 0.082 0.000 2.741 26 N HA -0.181 4.560 4.740 0.003 0.000 0.251 26 N C 0.637 176.231 175.510 0.140 0.000 1.112 26 N CA 1.591 54.711 53.050 0.117 0.000 0.750 26 N CB -1.761 36.706 38.487 -0.033 0.000 1.119 26 N HN 0.811 nan 8.380 nan 0.000 0.561 27 N N -0.677 118.084 118.700 0.101 0.000 2.250 27 N HA 0.193 4.935 4.740 0.003 0.000 0.190 27 N C -0.330 175.218 175.510 0.064 0.000 1.116 27 N CA 0.208 53.310 53.050 0.087 0.000 0.881 27 N CB 0.977 39.516 38.487 0.086 0.000 1.006 27 N HN -0.030 nan 8.380 nan 0.000 0.491 28 V N -0.474 119.441 119.914 0.002 0.000 3.087 28 V HA 0.849 4.970 4.120 0.003 0.000 0.306 28 V C -0.011 175.788 176.094 -0.492 0.000 1.187 28 V CA -0.956 61.283 62.300 -0.102 0.000 0.999 28 V CB 1.870 33.744 31.823 0.085 0.000 1.049 28 V HN 0.136 nan 8.190 nan 0.000 0.431 29 G N 1.155 109.523 108.800 -0.721 0.000 2.548 29 G HA2 0.635 4.597 3.960 0.003 0.000 0.301 29 G HA3 0.635 4.597 3.960 0.003 0.000 0.301 29 G C -2.523 171.865 174.900 -0.854 0.000 1.349 29 G CA -0.669 43.662 45.100 -1.283 0.000 0.792 29 G HN 0.650 nan 8.290 nan 0.000 0.481 30 L N 0.319 121.127 121.223 -0.691 0.000 2.346 30 L HA 0.898 5.239 4.340 0.003 0.000 0.274 30 L C -0.946 175.703 176.870 -0.367 0.000 1.007 30 L CA -0.974 53.648 54.840 -0.364 0.000 0.818 30 L CB 1.599 43.604 42.059 -0.090 0.000 1.284 30 L HN 0.619 nan 8.230 nan 0.000 0.424 31 F N 2.643 122.342 119.950 -0.418 0.000 2.546 31 F HA 0.877 5.405 4.527 0.003 0.000 0.320 31 F C -1.056 174.690 175.800 -0.090 0.000 1.076 31 F CA -1.219 56.434 58.000 -0.578 0.000 0.928 31 F CB 1.549 39.771 39.000 -1.296 0.000 1.189 31 F HN 0.273 nan 8.300 nan 0.000 0.465 32 M N 3.308 123.118 119.600 0.350 0.000 2.386 32 M HA 0.334 4.816 4.480 0.003 0.000 0.293 32 M C -0.725 175.779 176.300 0.341 0.000 1.120 32 M CA -0.793 54.738 55.300 0.385 0.000 0.909 32 M CB 2.667 35.537 32.600 0.449 0.000 1.661 32 M HN 0.814 nan 8.290 nan 0.000 0.452 33 K N 3.188 123.647 120.400 0.099 0.000 2.326 33 K HA 0.457 4.779 4.320 0.003 0.000 0.275 33 K C -1.136 175.313 176.600 -0.251 0.000 1.018 33 K CA 0.134 56.103 56.287 -0.531 0.000 0.962 33 K CB 0.759 32.951 32.500 -0.512 0.000 0.953 33 K HN 0.726 nan 8.250 nan 0.000 0.475 34 M N 4.248 123.615 119.600 -0.388 0.000 2.181 34 M HA 0.116 4.597 4.480 0.003 0.000 0.323 34 M C 0.324 176.524 176.300 -0.166 0.000 1.004 34 M CA -0.649 54.536 55.300 -0.192 0.000 0.941 34 M CB 1.588 33.984 32.600 -0.340 0.000 1.579 34 M HN 0.684 nan 8.290 nan 0.000 0.427 35 N N 2.938 121.614 118.700 -0.041 0.000 2.300 35 N HA 0.010 4.752 4.740 0.003 0.000 0.179 35 N C -0.295 175.205 175.510 -0.018 0.000 1.016 35 N CA 1.049 54.080 53.050 -0.032 0.000 0.876 35 N CB 0.554 39.043 38.487 0.003 0.000 0.979 35 N HN 0.740 nan 8.380 nan 0.000 0.432 36 R N -2.377 118.131 120.500 0.013 0.000 2.690 36 R HA 0.460 4.802 4.340 0.003 0.000 0.269 36 R C -1.891 174.447 176.300 0.063 0.000 1.037 36 R CA -0.906 55.205 56.100 0.017 0.000 0.877 36 R CB 0.897 31.213 30.300 0.027 0.000 1.255 36 R HN -0.232 nan 8.270 nan 0.000 0.467 37 V N 3.297 123.233 119.914 0.037 0.000 2.370 37 V HA 0.291 4.412 4.120 0.003 0.000 0.283 37 V C 1.068 177.182 176.094 0.033 0.000 1.023 37 V CA -0.540 61.799 62.300 0.066 0.000 0.857 37 V CB 1.288 33.116 31.823 0.008 0.000 0.985 37 V HN 0.750 nan 8.190 nan 0.000 0.443 38 I N 4.127 124.712 120.570 0.024 0.000 2.480 38 I HA 0.070 4.242 4.170 0.003 0.000 0.251 38 I C 0.207 176.240 176.117 -0.140 0.000 1.124 38 I CA 1.137 62.408 61.300 -0.048 0.000 1.444 38 I CB 0.187 38.141 38.000 -0.077 0.000 1.098 38 I HN 0.625 nan 8.210 nan 0.000 0.428 39 Y N -0.418 119.695 120.300 -0.311 0.000 2.474 39 Y HA 0.435 4.986 4.550 0.002 0.000 0.326 39 Y C -1.370 174.449 175.900 -0.135 0.000 1.160 39 Y CA -1.117 56.774 58.100 -0.349 0.000 1.056 39 Y CB 1.652 39.618 38.460 -0.823 0.000 1.330 39 Y HN -0.281 nan 8.280 nan 0.000 0.447 40 S N 3.299 118.524 115.700 -0.792 0.000 2.672 40 S HA 0.849 5.320 4.470 0.003 0.000 0.291 40 S C -0.570 173.509 174.600 -0.869 0.000 1.145 40 S CA -0.308 57.551 58.200 -0.569 0.000 1.013 40 S CB 1.543 64.589 63.200 -0.256 0.000 1.017 40 S HN 1.071 nan 8.310 nan 0.000 0.487 41 G N 1.273 109.698 108.800 -0.626 0.000 2.660 41 G HA2 0.642 4.603 3.960 0.003 0.000 0.294 41 G HA3 0.642 4.603 3.960 0.003 0.000 0.294 41 G C -1.841 173.034 174.900 -0.041 0.000 1.369 41 G CA -0.610 44.292 45.100 -0.329 0.000 0.912 41 G HN 0.456 nan 8.290 nan 0.000 0.479 42 Q N 0.122 119.931 119.800 0.015 0.000 2.310 42 Q HA 0.601 4.943 4.340 0.003 0.000 0.270 42 Q C 0.104 176.145 176.000 0.069 0.000 1.025 42 Q CA -0.594 55.234 55.803 0.043 0.000 0.772 42 Q CB 1.696 30.446 28.738 0.019 0.000 1.253 42 Q HN 0.836 nan 8.270 nan 0.000 0.450 43 S N 1.885 117.634 115.700 0.082 0.000 2.718 43 S HA 0.414 4.886 4.470 0.003 0.000 0.292 43 S C 0.162 174.797 174.600 0.058 0.000 1.125 43 S CA -0.467 57.780 58.200 0.078 0.000 1.013 43 S CB 0.707 63.961 63.200 0.090 0.000 1.192 43 S HN 0.614 nan 8.310 nan 0.000 0.535 44 D N -0.007 120.424 120.400 0.052 0.000 2.348 44 D HA 0.174 4.816 4.640 0.003 0.000 0.216 44 D C 1.341 177.668 176.300 0.045 0.000 0.970 44 D CA 0.676 54.702 54.000 0.043 0.000 0.889 44 D CB -0.167 40.655 40.800 0.037 0.000 0.912 44 D HN 0.498 nan 8.370 nan 0.000 0.524 45 I N -0.466 120.136 120.570 0.053 0.000 3.300 45 I HA 0.019 4.190 4.170 0.003 0.000 0.279 45 I C 0.944 177.093 176.117 0.055 0.000 1.172 45 I CA 0.226 61.559 61.300 0.055 0.000 1.431 45 I CB 0.376 38.413 38.000 0.062 0.000 1.240 45 I HN -0.081 nan 8.210 nan 0.000 0.453 46 Q N 0.506 120.346 119.800 0.066 0.000 2.782 46 Q HA 0.401 4.743 4.340 0.003 0.000 0.308 46 Q C -0.934 175.114 176.000 0.080 0.000 0.883 46 Q CA -0.965 54.877 55.803 0.066 0.000 0.755 46 Q CB 2.035 30.815 28.738 0.070 0.000 1.454 46 Q HN 0.004 nan 8.270 nan 0.000 0.452 47 R N 0.858 121.405 120.500 0.077 0.000 2.346 47 R HA 0.640 4.982 4.340 0.003 0.000 0.311 47 R C -1.089 175.286 176.300 0.126 0.000 0.983 47 R CA -0.404 55.745 56.100 0.082 0.000 0.880 47 R CB 0.932 31.267 30.300 0.058 0.000 1.100 47 R HN 0.641 nan 8.270 nan 0.000 0.453 48 I N 3.651 124.314 120.570 0.156 0.000 2.377 48 I HA 0.295 4.466 4.170 0.003 0.000 0.293 48 I C -0.579 175.650 176.117 0.188 0.000 0.987 48 I CA -0.532 60.930 61.300 0.270 0.000 1.185 48 I CB 1.880 40.119 38.000 0.399 0.000 1.341 48 I HN 0.502 nan 8.210 nan 0.000 0.455 49 D N 7.577 128.125 120.400 0.247 0.000 2.787 49 D HA 0.559 5.200 4.640 0.003 0.000 0.246 49 D C -0.769 175.696 176.300 0.275 0.000 1.150 49 D CA -0.196 53.923 54.000 0.197 0.000 0.864 49 D CB 3.047 43.960 40.800 0.189 0.000 1.481 49 D HN 0.260 nan 8.370 nan 0.000 0.509 50 I N 2.949 123.641 120.570 0.204 0.000 2.466 50 I HA 0.438 4.610 4.170 0.003 0.000 0.289 50 I C -0.705 175.471 176.117 0.098 0.000 1.026 50 I CA -0.875 60.483 61.300 0.097 0.000 1.078 50 I CB 1.214 39.226 38.000 0.020 0.000 1.249 50 I HN 0.282 nan 8.210 nan 0.000 0.429 51 F N 3.160 123.075 119.950 -0.058 0.000 2.692 51 F HA 0.661 5.189 4.527 0.002 0.000 0.320 51 F C -0.915 174.847 175.800 -0.063 0.000 1.123 51 F CA -1.048 56.907 58.000 -0.074 0.000 0.961 51 F CB 1.355 40.296 39.000 -0.099 0.000 1.383 51 F HN 0.335 nan 8.300 nan 0.000 0.483 52 E N 1.632 121.934 120.200 0.169 0.000 2.158 52 E HA 0.248 4.600 4.350 0.003 0.000 0.271 52 E C -1.704 174.987 176.600 0.151 0.000 0.911 52 E CA -0.726 55.706 56.400 0.054 0.000 0.767 52 E CB 1.221 30.946 29.700 0.041 0.000 1.120 52 E HN 0.745 nan 8.360 nan 0.000 0.405 53 N N 5.050 123.789 118.700 0.065 0.000 2.362 53 N HA 0.238 4.979 4.740 0.003 0.000 0.298 53 N C -2.105 173.426 175.510 0.034 0.000 1.048 53 N CA -1.928 51.179 53.050 0.095 0.000 0.858 53 N CB 1.911 40.465 38.487 0.113 0.000 1.218 53 N HN 0.265 nan 8.380 nan 0.000 0.488 54 P HA -0.095 nan 4.420 nan 0.000 0.216 54 P C 0.171 177.482 177.300 0.019 0.000 1.150 54 P CA 1.299 64.410 63.100 0.019 0.000 0.843 54 P CB 0.402 32.112 31.700 0.017 0.000 0.787 55 D N -1.750 118.664 120.400 0.023 0.000 2.323 55 D HA 0.089 4.731 4.640 0.003 0.000 0.218 55 D C 1.790 178.097 176.300 0.011 0.000 0.973 55 D CA 0.728 54.740 54.000 0.019 0.000 0.890 55 D CB -0.150 40.663 40.800 0.022 0.000 1.011 55 D HN 0.187 nan 8.370 nan 0.000 0.499 56 L N -0.030 121.194 121.223 0.003 0.000 2.529 56 L HA 0.251 4.593 4.340 0.003 0.000 0.223 56 L C 1.485 178.333 176.870 -0.035 0.000 1.113 56 L CA 0.214 55.043 54.840 -0.018 0.000 0.861 56 L CB -0.196 41.842 42.059 -0.035 0.000 1.012 56 L HN 0.051 nan 8.230 nan 0.000 0.461 57 G N 0.276 109.057 108.800 -0.032 0.000 2.512 57 G HA2 -0.271 3.691 3.960 0.003 0.000 0.254 57 G HA3 -0.271 3.691 3.960 0.003 0.000 0.254 57 G C -0.220 174.622 174.900 -0.096 0.000 1.199 57 G CA -0.406 44.670 45.100 -0.040 0.000 0.941 57 G HN -0.103 nan 8.290 nan 0.000 0.569 58 V N 0.748 120.603 119.914 -0.098 0.000 2.521 58 V HA 0.442 4.563 4.120 0.003 0.000 0.286 58 V C 0.802 176.750 176.094 -0.244 0.000 1.034 58 V CA -0.004 62.202 62.300 -0.156 0.000 1.045 58 V CB 1.013 32.787 31.823 -0.082 0.000 0.974 58 V HN 0.860 nan 8.190 nan 0.000 0.480 59 V N 6.099 125.714 119.914 -0.498 0.000 2.555 59 V HA 0.491 4.612 4.120 0.003 0.000 0.302 59 V C -0.590 175.237 176.094 -0.446 0.000 1.038 59 V CA -0.670 61.266 62.300 -0.608 0.000 0.887 59 V CB 1.718 32.835 31.823 -1.177 0.000 0.991 59 V HN 0.683 nan 8.190 nan 0.000 0.434 60 F N 4.390 124.142 119.950 -0.329 0.000 2.467 60 F HA 0.880 5.408 4.527 0.002 0.000 0.336 60 F C -0.082 175.663 175.800 -0.092 0.000 1.123 60 F CA -1.337 56.566 58.000 -0.162 0.000 0.964 60 F CB 1.244 40.205 39.000 -0.065 0.000 1.136 60 F HN 0.620 nan 8.300 nan 0.000 0.447 61 A N 6.870 129.565 122.820 -0.208 0.000 2.414 61 A HA 0.813 5.135 4.320 0.003 0.000 0.306 61 A C -1.979 175.476 177.584 -0.215 0.000 1.054 61 A CA -0.741 51.142 52.037 -0.258 0.000 0.724 61 A CB 1.419 20.437 19.000 0.029 0.000 1.267 61 A HN 0.803 nan 8.150 nan 0.000 0.418 62 L N 1.686 122.778 121.223 -0.219 0.000 2.349 62 L HA 0.397 4.739 4.340 0.003 0.000 0.278 62 L C -0.637 176.239 176.870 0.009 0.000 0.996 62 L CA -0.642 54.156 54.840 -0.070 0.000 0.825 62 L CB 1.618 43.612 42.059 -0.109 0.000 1.243 62 L HN 0.827 nan 8.230 nan 0.000 0.412 63 D N 3.212 123.647 120.400 0.058 0.000 2.708 63 D HA -0.192 4.450 4.640 0.003 0.000 0.236 63 D C 1.120 177.476 176.300 0.094 0.000 1.146 63 D CA 1.601 55.639 54.000 0.064 0.000 0.662 63 D CB -0.767 40.054 40.800 0.034 0.000 1.059 63 D HN 1.096 nan 8.370 nan 0.000 0.428 64 G N -0.655 108.244 108.800 0.164 0.000 2.160 64 G HA2 -0.309 3.652 3.960 0.003 0.000 0.251 64 G HA3 -0.309 3.652 3.960 0.003 0.000 0.251 64 G C 0.293 175.331 174.900 0.230 0.000 1.008 64 G CA 0.370 45.619 45.100 0.248 0.000 0.724 64 G HN 0.566 nan 8.290 nan 0.000 0.514 65 I N 1.006 121.681 120.570 0.175 0.000 2.436 65 I HA 0.262 4.434 4.170 0.003 0.000 0.289 65 I C 0.480 176.643 176.117 0.077 0.000 1.010 65 I CA -0.865 60.506 61.300 0.119 0.000 1.098 65 I CB 1.956 39.965 38.000 0.015 0.000 1.266 65 I HN -0.011 nan 8.210 nan 0.000 0.434 66 T N 6.930 121.577 114.554 0.156 0.000 2.829 66 T HA 0.100 4.452 4.350 0.003 0.000 0.293 66 T C 1.106 175.765 174.700 -0.068 0.000 0.970 66 T CA -0.006 62.137 62.100 0.072 0.000 1.168 66 T CB 0.677 69.657 68.868 0.187 0.000 0.911 66 T HN 0.442 nan 8.240 nan 0.000 0.535 67 M N 1.983 121.452 119.600 -0.218 0.000 2.738 67 M HA 0.144 4.626 4.480 0.003 0.000 0.256 67 M C 1.242 177.515 176.300 -0.044 0.000 1.253 67 M CA 0.876 56.030 55.300 -0.244 0.000 1.223 67 M CB -0.549 31.639 32.600 -0.688 0.000 1.263 67 M HN 0.740 nan 8.290 nan 0.000 0.521 68 T N -0.942 113.593 114.554 -0.031 0.000 2.894 68 T HA 0.593 4.945 4.350 0.003 0.000 0.309 68 T C -0.504 174.169 174.700 -0.045 0.000 1.208 68 T CA -0.687 61.415 62.100 0.004 0.000 1.016 68 T CB 2.642 71.628 68.868 0.196 0.000 1.192 68 T HN 0.235 nan 8.240 nan 0.000 0.491 69 T N -1.573 112.929 114.554 -0.087 0.000 2.912 69 T HA 0.474 4.826 4.350 0.003 0.000 0.299 69 T C 0.765 175.442 174.700 -0.038 0.000 1.052 69 T CA -0.617 61.426 62.100 -0.095 0.000 0.996 69 T CB 2.140 70.937 68.868 -0.119 0.000 1.070 69 T HN 0.870 nan 8.240 nan 0.000 0.465 70 E N 1.709 121.894 120.200 -0.025 0.000 2.118 70 E HA -0.212 4.140 4.350 0.003 0.000 0.195 70 E C 1.783 178.424 176.600 0.068 0.000 0.992 70 E CA 1.269 57.682 56.400 0.022 0.000 0.804 70 E CB 0.022 29.721 29.700 -0.001 0.000 0.741 70 E HN 0.738 nan 8.360 nan 0.000 0.458 71 K N 0.028 120.454 120.400 0.044 0.000 2.217 71 K HA -0.145 4.177 4.320 0.003 0.000 0.202 71 K C 0.707 177.405 176.600 0.164 0.000 1.051 71 K CA 1.697 58.041 56.287 0.096 0.000 0.952 71 K CB 0.234 32.764 32.500 0.049 0.000 0.736 71 K HN 0.207 nan 8.250 nan 0.000 0.453 72 D N -1.211 119.196 120.400 0.011 0.000 2.516 72 D HA -0.079 4.563 4.640 0.003 0.000 0.241 72 D C 0.870 176.927 176.300 -0.406 0.000 1.246 72 D CA 0.014 53.872 54.000 -0.237 0.000 0.808 72 D CB -0.051 40.578 40.800 -0.285 0.000 1.147 72 D HN 0.252 nan 8.370 nan 0.000 0.527 73 E N 1.182 121.298 120.200 -0.140 0.000 2.209 73 E HA -0.225 4.127 4.350 0.003 0.000 0.196 73 E C 1.726 178.307 176.600 -0.031 0.000 0.993 73 E CA 1.318 57.646 56.400 -0.121 0.000 0.819 73 E CB -1.363 28.406 29.700 0.115 0.000 0.745 73 E HN 0.488 nan 8.360 nan 0.000 0.477 74 F N 0.258 120.259 119.950 0.087 0.000 2.250 74 F HA -0.035 4.494 4.527 0.003 0.000 0.301 74 F C 2.047 177.874 175.800 0.045 0.000 1.077 74 F CA 0.995 59.073 58.000 0.130 0.000 1.348 74 F CB -0.603 38.484 39.000 0.146 0.000 1.040 74 F HN -0.086 nan 8.300 nan 0.000 0.509 75 M N -0.588 118.552 119.600 -0.766 0.000 2.117 75 M HA -0.156 4.326 4.480 0.003 0.000 0.262 75 M C 2.249 178.257 176.300 -0.487 0.000 1.065 75 M CA 2.095 56.946 55.300 -0.748 0.000 1.114 75 M CB -0.782 31.350 32.600 -0.781 0.000 1.361 75 M HN 0.377 nan 8.290 nan 0.000 0.408 76 Y N 0.386 120.396 120.300 -0.482 0.000 2.130 76 Y HA -0.197 4.354 4.550 0.003 0.000 0.287 76 Y C 2.235 178.001 175.900 -0.223 0.000 1.124 76 Y CA 1.879 59.780 58.100 -0.333 0.000 1.118 76 Y CB -0.644 37.480 38.460 -0.561 0.000 0.994 76 Y HN 0.224 nan 8.280 nan 0.000 0.497 77 H N -0.249 118.804 119.070 -0.027 0.000 2.387 77 H HA -0.130 4.428 4.556 0.003 0.000 0.299 77 H C 2.022 177.255 175.328 -0.158 0.000 1.099 77 H CA 1.702 57.694 56.048 -0.094 0.000 1.315 77 H CB 0.012 29.820 29.762 0.076 0.000 1.380 77 H HN 0.486 nan 8.280 nan 0.000 0.513 78 E N 0.009 120.253 120.200 0.074 0.000 2.106 78 E HA -0.136 4.215 4.350 0.003 0.000 0.192 78 E C 1.843 178.435 176.600 -0.013 0.000 0.984 78 E CA 0.741 57.248 56.400 0.178 0.000 0.806 78 E CB 0.114 30.092 29.700 0.462 0.000 0.750 78 E HN 0.408 nan 8.360 nan 0.000 0.458 79 M N 0.227 119.708 119.600 -0.198 0.000 2.200 79 M HA -0.059 4.422 4.480 0.003 0.000 0.265 79 M C 2.344 178.355 176.300 -0.481 0.000 1.066 79 M CA 0.797 55.902 55.300 -0.325 0.000 1.127 79 M CB -0.682 31.569 32.600 -0.582 0.000 1.379 79 M HN 0.145 nan 8.290 nan 0.000 0.420 80 L N 0.395 121.254 121.223 -0.608 0.000 2.093 80 L HA -0.009 4.333 4.340 0.003 0.000 0.208 80 L C 2.279 179.021 176.870 -0.215 0.000 1.085 80 L CA 1.912 56.515 54.840 -0.395 0.000 0.755 80 L CB -0.709 41.107 42.059 -0.404 0.000 0.904 80 L HN 0.197 nan 8.230 nan 0.000 0.435 81 A N -2.148 120.496 122.820 -0.293 0.000 1.901 81 A HA -0.049 4.273 4.320 0.003 0.000 0.210 81 A C 2.092 179.436 177.584 -0.401 0.000 1.208 81 A CA 0.681 52.513 52.037 -0.342 0.000 0.644 81 A CB -0.731 18.017 19.000 -0.420 0.000 0.863 81 A HN 0.564 nan 8.150 nan 0.000 0.454 82 H N -0.286 118.626 119.070 -0.263 0.000 2.457 82 H HA -0.035 4.522 4.556 0.003 0.000 0.294 82 H C 2.252 177.408 175.328 -0.287 0.000 1.064 82 H CA 1.463 57.265 56.048 -0.410 0.000 1.330 82 H CB -0.427 28.911 29.762 -0.708 0.000 1.395 82 H HN 0.255 nan 8.280 nan 0.000 0.541 83 V N 2.286 122.109 119.914 -0.151 0.000 2.237 83 V HA -0.179 3.943 4.120 0.003 0.000 0.245 83 V C -0.202 175.934 176.094 0.071 0.000 1.046 83 V CA 2.291 64.561 62.300 -0.050 0.000 1.007 83 V CB -1.253 30.271 31.823 -0.500 0.000 0.638 83 V HN 0.407 nan 8.190 nan 0.000 0.445 84 P HA -0.130 nan 4.420 nan 0.000 0.217 84 P C 1.895 179.267 177.300 0.121 0.000 1.151 84 P CA 1.468 64.734 63.100 0.276 0.000 0.828 84 P CB -0.128 31.723 31.700 0.250 0.000 0.788 85 M N -1.320 118.209 119.600 -0.119 0.000 2.108 85 M HA -0.102 4.379 4.480 0.003 0.000 0.261 85 M C 2.169 178.307 176.300 -0.270 0.000 1.066 85 M CA 1.567 56.627 55.300 -0.401 0.000 1.107 85 M CB -1.863 30.131 32.600 -1.010 0.000 1.356 85 M HN -0.105 nan 8.290 nan 0.000 0.406 86 F N 0.187 120.150 119.950 0.021 0.000 2.325 86 F HA -0.036 4.493 4.527 0.003 0.000 0.299 86 F C 2.250 178.146 175.800 0.160 0.000 1.090 86 F CA 0.763 58.850 58.000 0.146 0.000 1.392 86 F CB -0.806 38.345 39.000 0.251 0.000 1.053 86 F HN 0.046 nan 8.300 nan 0.000 0.521 87 L N -1.437 119.985 121.223 0.330 0.000 2.217 87 L HA -0.119 4.222 4.340 0.003 0.000 0.211 87 L C 1.160 178.159 176.870 0.216 0.000 1.107 87 L CA 0.439 55.426 54.840 0.245 0.000 0.783 87 L CB -0.545 41.595 42.059 0.135 0.000 0.919 87 L HN 0.088 nan 8.230 nan 0.000 0.442 88 H N 1.040 120.200 119.070 0.150 0.000 2.764 88 H HA 0.048 4.606 4.556 0.003 0.000 0.341 88 H C -1.711 173.674 175.328 0.094 0.000 1.072 88 H CA -1.413 54.704 56.048 0.115 0.000 1.444 88 H CB 1.796 31.601 29.762 0.072 0.000 1.458 88 H HN -0.134 nan 8.280 nan 0.000 0.572 89 P HA -0.112 nan 4.420 nan 0.000 0.216 89 P C -0.128 177.254 177.300 0.136 0.000 1.150 89 P CA 1.344 64.424 63.100 -0.032 0.000 0.837 89 P CB 0.391 32.010 31.700 -0.136 0.000 0.786 90 N N -2.285 116.625 118.700 0.349 0.000 3.111 90 N HA 0.112 4.854 4.740 0.003 0.000 0.200 90 N C -3.066 172.618 175.510 0.291 0.000 1.464 90 N CA -1.569 51.647 53.050 0.277 0.000 0.758 90 N CB 0.440 39.030 38.487 0.170 0.000 1.548 90 N HN -0.133 nan 8.380 nan 0.000 0.595 91 P HA 0.225 nan 4.420 nan 0.000 0.274 91 P C -0.153 177.101 177.300 -0.078 0.000 1.291 91 P CA -0.008 62.976 63.100 -0.193 0.000 0.815 91 P CB 1.277 32.837 31.700 -0.234 0.000 0.897 92 K N 2.421 122.780 120.400 -0.070 0.000 2.262 92 K HA 0.130 4.452 4.320 0.003 0.000 0.200 92 K C 0.531 177.127 176.600 -0.006 0.000 1.058 92 K CA 0.566 56.846 56.287 -0.012 0.000 0.974 92 K CB 0.401 32.908 32.500 0.012 0.000 0.910 92 K HN 0.372 nan 8.250 nan 0.000 0.484 93 K N 1.976 122.371 120.400 -0.007 0.000 2.358 93 K HA 0.384 4.706 4.320 0.003 0.000 0.260 93 K C -1.133 175.539 176.600 0.120 0.000 0.956 93 K CA -0.455 55.876 56.287 0.072 0.000 0.834 93 K CB 2.556 35.098 32.500 0.069 0.000 1.102 93 K HN -0.195 nan 8.250 nan 0.000 0.431 94 V N 3.516 123.476 119.914 0.076 0.000 2.680 94 V HA 0.444 4.566 4.120 0.003 0.000 0.309 94 V C -1.000 174.981 176.094 -0.189 0.000 1.052 94 V CA -1.099 61.174 62.300 -0.046 0.000 0.908 94 V CB 1.883 33.653 31.823 -0.088 0.000 1.001 94 V HN 0.567 nan 8.190 nan 0.000 0.431 95 L N 5.429 126.396 121.223 -0.428 0.000 2.349 95 L HA 0.702 5.044 4.340 0.003 0.000 0.278 95 L C -0.903 175.790 176.870 -0.295 0.000 0.996 95 L CA 0.058 54.549 54.840 -0.582 0.000 0.825 95 L CB 1.308 42.600 42.059 -1.278 0.000 1.243 95 L HN 0.575 nan 8.230 nan 0.000 0.412 96 I N 6.192 126.655 120.570 -0.179 0.000 2.378 96 I HA 0.421 4.593 4.170 0.003 0.000 0.291 96 I C -0.524 175.566 176.117 -0.045 0.000 0.992 96 I CA -0.408 60.836 61.300 -0.093 0.000 1.154 96 I CB 1.699 39.666 38.000 -0.054 0.000 1.315 96 I HN 0.504 nan 8.210 nan 0.000 0.448 97 I N 5.832 126.405 120.570 0.005 0.000 2.339 97 I HA 0.606 4.777 4.170 0.003 0.000 0.290 97 I C 0.823 176.977 176.117 0.062 0.000 0.994 97 I CA 0.109 61.442 61.300 0.055 0.000 1.191 97 I CB 1.238 39.327 38.000 0.148 0.000 1.343 97 I HN 0.899 nan 8.210 nan 0.000 0.458 98 G N 4.112 112.944 108.800 0.054 0.000 2.481 98 G HA2 0.005 3.967 3.960 0.003 0.000 0.230 98 G HA3 0.005 3.967 3.960 0.003 0.000 0.230 98 G C 0.532 175.496 174.900 0.106 0.000 1.210 98 G CA -0.100 45.050 45.100 0.085 0.000 0.936 98 G HN 1.486 nan 8.290 nan 0.000 0.583 99 G N -0.418 108.482 108.800 0.167 0.000 2.356 99 G HA2 0.155 4.117 3.960 0.003 0.000 0.296 99 G HA3 0.155 4.117 3.960 0.003 0.000 0.296 99 G C 1.887 176.900 174.900 0.189 0.000 1.022 99 G CA 1.304 46.526 45.100 0.202 0.000 0.961 99 G HN 2.387 nan 8.290 nan 0.000 0.510 100 G N 0.377 109.296 108.800 0.198 0.000 2.479 100 G HA2 -0.084 3.878 3.960 0.003 0.000 0.220 100 G HA3 -0.084 3.878 3.960 0.003 0.000 0.220 100 G C 1.264 176.318 174.900 0.257 0.000 1.115 100 G CA 1.438 46.655 45.100 0.196 0.000 0.757 100 G HN 0.852 nan 8.290 nan 0.000 0.560 101 D N -1.237 119.305 120.400 0.236 0.000 2.264 101 D HA 0.197 4.839 4.640 0.003 0.000 0.208 101 D C 1.917 178.232 176.300 0.024 0.000 0.966 101 D CA 1.133 55.200 54.000 0.112 0.000 0.864 101 D CB -0.307 40.632 40.800 0.232 0.000 0.933 101 D HN 0.446 nan 8.370 nan 0.000 0.499 102 G N -0.665 108.206 108.800 0.117 0.000 2.175 102 G HA2 -0.284 3.678 3.960 0.003 0.000 0.244 102 G HA3 -0.284 3.678 3.960 0.003 0.000 0.244 102 G C 1.222 176.047 174.900 -0.125 0.000 0.982 102 G CA 0.334 45.490 45.100 0.093 0.000 0.641 102 G HN 0.645 nan 8.290 nan 0.000 0.527 103 G N 0.003 108.585 108.800 -0.362 0.000 2.446 103 G HA2 -0.072 3.889 3.960 0.003 0.000 0.217 103 G HA3 -0.072 3.889 3.960 0.003 0.000 0.217 103 G C 1.669 176.265 174.900 -0.506 0.000 1.168 103 G CA 2.432 47.069 45.100 -0.772 0.000 0.771 103 G HN 0.679 nan 8.290 nan 0.000 0.551 104 T N 0.974 115.333 114.554 -0.324 0.000 2.777 104 T HA -0.102 4.249 4.350 0.003 0.000 0.266 104 T C 2.244 176.908 174.700 -0.061 0.000 1.040 104 T CA 1.145 63.206 62.100 -0.065 0.000 1.141 104 T CB -0.226 68.673 68.868 0.052 0.000 0.868 104 T HN 0.148 nan 8.240 nan 0.000 0.444 105 L N 1.660 122.865 121.223 -0.030 0.000 2.042 105 L HA -0.015 4.326 4.340 0.003 0.000 0.210 105 L C 2.480 179.358 176.870 0.013 0.000 1.076 105 L CA 1.789 56.635 54.840 0.010 0.000 0.749 105 L CB -0.578 41.527 42.059 0.078 0.000 0.893 105 L HN 0.070 nan 8.230 nan 0.000 0.432 106 R N -0.738 119.756 120.500 -0.011 0.000 2.091 106 R HA -0.171 4.170 4.340 0.003 0.000 0.238 106 R C 2.051 178.384 176.300 0.056 0.000 1.136 106 R CA 1.688 57.793 56.100 0.008 0.000 0.959 106 R CB -0.162 30.122 30.300 -0.027 0.000 0.856 106 R HN 0.443 nan 8.270 nan 0.000 0.437 107 E N 0.145 120.367 120.200 0.036 0.000 2.072 107 E HA -0.115 4.236 4.350 0.003 0.000 0.191 107 E C 2.141 178.806 176.600 0.108 0.000 0.985 107 E CA 0.997 57.438 56.400 0.070 0.000 0.801 107 E CB -0.342 29.260 29.700 -0.165 0.000 0.750 107 E HN 0.189 nan 8.360 nan 0.000 0.452 108 V N 1.753 121.674 119.914 0.012 0.000 2.332 108 V HA -0.230 3.892 4.120 0.003 0.000 0.248 108 V C 2.465 178.656 176.094 0.163 0.000 1.055 108 V CA 1.351 63.677 62.300 0.044 0.000 1.038 108 V CB -0.500 31.296 31.823 -0.045 0.000 0.651 108 V HN 0.218 nan 8.190 nan 0.000 0.450 109 L N -0.599 120.694 121.223 0.117 0.000 2.450 109 L HA -0.150 4.192 4.340 0.003 0.000 0.224 109 L C 2.375 179.325 176.870 0.133 0.000 1.149 109 L CA 1.179 56.084 54.840 0.109 0.000 0.816 109 L CB -0.564 41.537 42.059 0.070 0.000 0.932 109 L HN 0.330 nan 8.230 nan 0.000 0.449 110 K N -1.045 119.471 120.400 0.194 0.000 2.283 110 K HA -0.042 4.280 4.320 0.003 0.000 0.202 110 K C 0.338 177.006 176.600 0.112 0.000 1.048 110 K CA 0.449 56.822 56.287 0.143 0.000 0.948 110 K CB -0.043 32.625 32.500 0.280 0.000 0.742 110 K HN 0.389 nan 8.250 nan 0.000 0.458 111 H N 1.509 120.720 119.070 0.235 0.000 2.864 111 H HA -0.003 4.554 4.556 0.003 0.000 0.281 111 H C 0.188 175.582 175.328 0.109 0.000 1.093 111 H CA -0.206 55.967 56.048 0.209 0.000 1.453 111 H CB 1.130 30.933 29.762 0.068 0.000 1.462 111 H HN 0.105 nan 8.280 nan 0.000 0.480 112 D N 1.842 122.341 120.400 0.166 0.000 2.221 112 D HA -0.159 4.483 4.640 0.003 0.000 0.204 112 D C 1.972 178.334 176.300 0.103 0.000 0.982 112 D CA 1.251 55.310 54.000 0.098 0.000 0.857 112 D CB 0.089 40.925 40.800 0.058 0.000 0.934 112 D HN 0.553 nan 8.370 nan 0.000 0.475 113 S N -0.347 115.434 115.700 0.136 0.000 2.447 113 S HA -0.056 4.416 4.470 0.003 0.000 0.233 113 S C 1.148 175.792 174.600 0.074 0.000 1.006 113 S CA -0.063 58.199 58.200 0.103 0.000 0.957 113 S CB -0.351 62.919 63.200 0.116 0.000 0.773 113 S HN -0.024 nan 8.310 nan 0.000 0.507 114 V N 2.900 122.862 119.914 0.080 0.000 2.540 114 V HA 0.066 4.188 4.120 0.003 0.000 0.297 114 V C 1.056 177.176 176.094 0.044 0.000 1.024 114 V CA 0.521 62.851 62.300 0.050 0.000 1.105 114 V CB 0.448 32.305 31.823 0.057 0.000 0.938 114 V HN 0.516 nan 8.190 nan 0.000 0.482 115 E N 3.009 123.229 120.200 0.033 0.000 2.330 115 E HA 0.153 4.504 4.350 0.003 0.000 0.200 115 E C 0.406 177.025 176.600 0.032 0.000 0.922 115 E CA 0.003 56.422 56.400 0.032 0.000 0.935 115 E CB 0.666 30.382 29.700 0.027 0.000 0.917 115 E HN 0.499 nan 8.360 nan 0.000 0.491 116 K N 0.892 121.313 120.400 0.035 0.000 2.581 116 K HA 0.515 4.837 4.320 0.003 0.000 0.249 116 K C -1.921 174.706 176.600 0.045 0.000 0.966 116 K CA -0.413 55.901 56.287 0.043 0.000 0.811 116 K CB 1.955 34.487 32.500 0.054 0.000 1.223 116 K HN -0.003 nan 8.250 nan 0.000 0.438 117 A N 5.821 128.659 122.820 0.031 0.000 2.311 117 A HA 0.658 4.980 4.320 0.003 0.000 0.306 117 A C -0.882 176.701 177.584 -0.002 0.000 1.189 117 A CA -0.720 51.322 52.037 0.007 0.000 0.791 117 A CB 0.265 19.267 19.000 0.004 0.000 1.172 117 A HN 0.721 nan 8.150 nan 0.000 0.481 118 I N 2.832 123.387 120.570 -0.025 0.000 2.336 118 I HA 0.268 4.439 4.170 0.003 0.000 0.292 118 I C -0.747 175.320 176.117 -0.083 0.000 0.991 118 I CA -0.708 60.571 61.300 -0.035 0.000 1.227 118 I CB 1.681 39.690 38.000 0.014 0.000 1.366 118 I HN 0.537 nan 8.210 nan 0.000 0.466 119 L N 8.013 129.180 121.223 -0.093 0.000 2.276 119 L HA 0.376 4.717 4.340 0.003 0.000 0.286 119 L C -0.617 176.164 176.870 -0.149 0.000 1.024 119 L CA -0.116 54.663 54.840 -0.101 0.000 0.826 119 L CB 1.058 43.060 42.059 -0.095 0.000 1.211 119 L HN 0.701 nan 8.230 nan 0.000 0.422 120 C N 5.293 124.509 119.300 -0.141 0.000 2.206 120 C HA 0.649 5.111 4.460 0.003 0.000 0.324 120 C C -0.027 174.901 174.990 -0.103 0.000 1.120 120 C CA -0.532 58.364 59.018 -0.204 0.000 1.546 120 C CB -0.675 26.926 27.740 -0.232 0.000 2.023 120 C HN 0.880 nan 8.230 nan 0.000 0.448 121 E N 3.278 123.417 120.200 -0.101 0.000 2.179 121 E HA 0.331 4.683 4.350 0.003 0.000 0.275 121 E C 0.304 176.884 176.600 -0.034 0.000 0.945 121 E CA -0.446 55.932 56.400 -0.036 0.000 0.792 121 E CB 1.707 31.393 29.700 -0.023 0.000 1.125 121 E HN 0.367 nan 8.360 nan 0.000 0.397 122 V N 3.168 123.085 119.914 0.004 0.000 2.719 122 V HA 0.008 4.130 4.120 0.003 0.000 0.252 122 V C -0.083 176.023 176.094 0.020 0.000 1.065 122 V CA 1.630 63.936 62.300 0.010 0.000 1.086 122 V CB -0.029 31.814 31.823 0.032 0.000 0.700 122 V HN 0.710 nan 8.190 nan 0.000 0.467 123 D N -0.699 119.724 120.400 0.038 0.000 2.427 123 D HA 0.357 4.999 4.640 0.003 0.000 0.226 123 D C 1.150 177.474 176.300 0.040 0.000 1.076 123 D CA 0.471 54.502 54.000 0.051 0.000 0.849 123 D CB 1.383 42.234 40.800 0.086 0.000 1.052 123 D HN 0.185 nan 8.370 nan 0.000 0.515 124 G N 3.041 111.854 108.800 0.022 0.000 2.450 124 G HA2 -0.246 3.715 3.960 0.003 0.000 0.220 124 G HA3 -0.246 3.715 3.960 0.003 0.000 0.220 124 G C 1.320 176.237 174.900 0.028 0.000 1.130 124 G CA 0.324 45.428 45.100 0.007 0.000 0.760 124 G HN 0.496 nan 8.290 nan 0.000 0.557 125 L N 0.700 121.959 121.223 0.060 0.000 2.201 125 L HA 0.062 4.403 4.340 0.003 0.000 0.212 125 L C 2.833 179.759 176.870 0.093 0.000 1.105 125 L CA 1.066 55.959 54.840 0.089 0.000 0.775 125 L CB -0.213 41.925 42.059 0.132 0.000 0.913 125 L HN 0.081 nan 8.230 nan 0.000 0.440 126 V N -0.564 119.412 119.914 0.103 0.000 2.358 126 V HA -0.261 3.860 4.120 0.003 0.000 0.246 126 V C 2.454 178.580 176.094 0.054 0.000 1.047 126 V CA 1.415 63.779 62.300 0.106 0.000 1.035 126 V CB -0.474 31.458 31.823 0.182 0.000 0.658 126 V HN 0.315 nan 8.190 nan 0.000 0.452 127 I N -0.059 120.543 120.570 0.054 0.000 2.179 127 I HA -0.160 4.012 4.170 0.003 0.000 0.242 127 I C 2.631 178.803 176.117 0.092 0.000 1.088 127 I CA 1.554 62.890 61.300 0.060 0.000 1.357 127 I CB -1.143 36.800 38.000 -0.094 0.000 1.051 127 I HN 0.382 nan 8.210 nan 0.000 0.409 128 E N 0.809 121.022 120.200 0.021 0.000 2.072 128 E HA -0.125 4.226 4.350 0.003 0.000 0.191 128 E C 2.302 178.859 176.600 -0.071 0.000 0.985 128 E CA 1.378 57.770 56.400 -0.013 0.000 0.801 128 E CB -0.163 29.525 29.700 -0.020 0.000 0.750 128 E HN 0.458 nan 8.360 nan 0.000 0.452 129 A N 1.323 124.096 122.820 -0.078 0.000 1.930 129 A HA 0.007 4.329 4.320 0.003 0.000 0.217 129 A C 2.385 179.898 177.584 -0.117 0.000 1.175 129 A CA 1.725 53.681 52.037 -0.134 0.000 0.627 129 A CB -0.406 18.517 19.000 -0.127 0.000 0.815 129 A HN 0.251 nan 8.150 nan 0.000 0.443 130 A N -0.382 122.361 122.820 -0.129 0.000 1.930 130 A HA -0.115 4.207 4.320 0.003 0.000 0.217 130 A C 2.234 179.708 177.584 -0.183 0.000 1.175 130 A CA 1.519 53.447 52.037 -0.181 0.000 0.627 130 A CB -0.474 18.463 19.000 -0.104 0.000 0.815 130 A HN 0.513 nan 8.150 nan 0.000 0.443 131 R N -0.312 120.167 120.500 -0.035 0.000 2.096 131 R HA -0.152 4.190 4.340 0.003 0.000 0.235 131 R C 2.228 178.410 176.300 -0.198 0.000 1.127 131 R CA 1.958 58.018 56.100 -0.066 0.000 0.968 131 R CB -0.168 30.206 30.300 0.124 0.000 0.861 131 R HN 0.553 nan 8.270 nan 0.000 0.440 132 K N -1.208 119.013 120.400 -0.298 0.000 2.166 132 K HA -0.082 4.240 4.320 0.003 0.000 0.201 132 K C 0.856 177.079 176.600 -0.627 0.000 1.052 132 K CA 1.015 56.977 56.287 -0.542 0.000 0.969 132 K CB 0.240 32.234 32.500 -0.843 0.000 0.761 132 K HN 0.179 nan 8.250 nan 0.000 0.459 133 Y N -0.467 119.715 120.300 -0.197 0.000 2.430 133 Y HA 0.275 4.827 4.550 0.002 0.000 0.248 133 Y C 0.310 176.108 175.900 -0.169 0.000 1.108 133 Y CA -0.219 57.780 58.100 -0.167 0.000 1.264 133 Y CB 0.827 39.185 38.460 -0.169 0.000 1.172 133 Y HN -0.143 nan 8.280 nan 0.000 0.520 134 L N 0.523 121.692 121.223 -0.091 0.000 2.999 134 L HA 0.305 4.647 4.340 0.003 0.000 0.263 134 L C 0.977 177.737 176.870 -0.182 0.000 1.320 134 L CA -0.104 54.656 54.840 -0.133 0.000 0.913 134 L CB 0.463 42.402 42.059 -0.199 0.000 1.296 134 L HN 0.046 nan 8.230 nan 0.000 0.546 135 K N 0.201 120.507 120.400 -0.157 0.000 2.211 135 K HA -0.234 4.088 4.320 0.003 0.000 0.204 135 K C 1.889 178.397 176.600 -0.152 0.000 1.047 135 K CA 1.207 57.389 56.287 -0.175 0.000 0.935 135 K CB 0.125 32.547 32.500 -0.130 0.000 0.728 135 K HN 0.475 nan 8.250 nan 0.000 0.452 136 Q N 0.728 120.465 119.800 -0.104 0.000 2.124 136 Q HA -0.158 4.184 4.340 0.003 0.000 0.202 136 Q C 1.674 177.623 176.000 -0.085 0.000 0.977 136 Q CA 2.120 57.883 55.803 -0.067 0.000 0.850 136 Q CB 0.077 28.801 28.738 -0.023 0.000 0.901 136 Q HN 0.449 nan 8.270 nan 0.000 0.429 137 T N -2.734 111.743 114.554 -0.128 0.000 3.040 137 T HA 0.044 4.396 4.350 0.003 0.000 0.252 137 T C 1.707 176.223 174.700 -0.307 0.000 1.064 137 T CA 0.544 62.545 62.100 -0.166 0.000 1.110 137 T CB 0.029 68.823 68.868 -0.123 0.000 0.921 137 T HN 0.255 nan 8.240 nan 0.000 0.480 138 S N 1.192 116.607 115.700 -0.475 0.000 2.634 138 S HA 0.055 4.526 4.470 0.003 0.000 0.221 138 S C 2.050 176.207 174.600 -0.738 0.000 0.952 138 S CA 0.038 57.633 58.200 -1.010 0.000 0.930 138 S CB -1.531 60.883 63.200 -1.311 0.000 0.780 138 S HN 0.791 nan 8.310 nan 0.000 0.498 139 C N -0.027 119.062 119.300 -0.352 0.000 2.419 139 C HA 0.244 4.706 4.460 0.003 0.000 0.283 139 C C 2.533 177.465 174.990 -0.097 0.000 1.373 139 C CA 0.226 59.132 59.018 -0.187 0.000 1.781 139 C CB -1.825 25.846 27.740 -0.115 0.000 1.886 139 C HN 0.580 nan 8.230 nan 0.000 0.520 140 G N -0.546 108.210 108.800 -0.072 0.000 2.572 140 G HA2 0.070 4.031 3.960 0.003 0.000 0.216 140 G HA3 0.070 4.031 3.960 0.003 0.000 0.216 140 G C 1.132 176.151 174.900 0.198 0.000 1.133 140 G CA 0.163 45.297 45.100 0.057 0.000 0.791 140 G HN 0.420 nan 8.290 nan 0.000 0.538 141 F N 1.996 121.923 119.950 -0.037 0.000 2.154 141 F HA -0.042 4.487 4.527 0.003 0.000 0.301 141 F C 1.981 177.763 175.800 -0.030 0.000 1.087 141 F CA 0.560 58.537 58.000 -0.038 0.000 1.274 141 F CB -0.507 38.464 39.000 -0.049 0.000 1.009 141 F HN 0.143 nan 8.300 nan 0.000 0.485 142 D N -0.264 120.235 120.400 0.164 0.000 2.371 142 D HA -0.092 4.549 4.640 0.003 0.000 0.221 142 D C 0.655 176.987 176.300 0.053 0.000 0.986 142 D CA 0.429 54.476 54.000 0.079 0.000 0.899 142 D CB -0.451 40.372 40.800 0.038 0.000 0.902 142 D HN 0.210 nan 8.370 nan 0.000 0.530 143 D N 0.456 120.892 120.400 0.061 0.000 2.425 143 D HA -0.007 4.635 4.640 0.003 0.000 0.247 143 D C -1.585 174.736 176.300 0.035 0.000 1.147 143 D CA -1.513 52.512 54.000 0.042 0.000 0.879 143 D CB 1.941 42.769 40.800 0.047 0.000 1.179 143 D HN -0.071 nan 8.370 nan 0.000 0.456 144 P HA -0.048 nan 4.420 nan 0.000 0.222 144 P C 0.829 178.143 177.300 0.023 0.000 1.147 144 P CA 0.946 64.059 63.100 0.021 0.000 0.790 144 P CB 0.282 31.993 31.700 0.018 0.000 0.780 145 R N -0.984 119.532 120.500 0.027 0.000 2.276 145 R HA 0.285 4.626 4.340 0.003 0.000 0.196 145 R C 0.811 177.128 176.300 0.028 0.000 0.961 145 R CA -0.032 56.085 56.100 0.029 0.000 1.024 145 R CB 0.005 30.324 30.300 0.032 0.000 0.940 145 R HN 0.092 nan 8.270 nan 0.000 0.480 146 A N 1.923 124.760 122.820 0.028 0.000 2.331 146 A HA 0.207 4.528 4.320 0.003 0.000 0.283 146 A C -0.573 177.009 177.584 -0.003 0.000 1.142 146 A CA -0.285 51.764 52.037 0.019 0.000 0.812 146 A CB 0.523 19.548 19.000 0.042 0.000 1.074 146 A HN 0.165 nan 8.150 nan 0.000 0.497 147 E N 2.869 123.058 120.200 -0.018 0.000 2.218 147 E HA 0.503 4.854 4.350 0.003 0.000 0.263 147 E C -1.448 175.102 176.600 -0.084 0.000 0.879 147 E CA -0.430 55.951 56.400 -0.032 0.000 0.762 147 E CB 0.991 30.699 29.700 0.013 0.000 1.166 147 E HN 0.643 nan 8.360 nan 0.000 0.415 148 I N 4.301 124.788 120.570 -0.139 0.000 2.331 148 I HA 0.270 4.442 4.170 0.003 0.000 0.292 148 I C -0.548 175.467 176.117 -0.170 0.000 0.998 148 I CA -0.818 60.357 61.300 -0.208 0.000 1.267 148 I CB 1.560 39.359 38.000 -0.335 0.000 1.386 148 I HN 0.263 nan 8.210 nan 0.000 0.476 149 V N 7.109 126.901 119.914 -0.203 0.000 2.487 149 V HA 0.382 4.504 4.120 0.003 0.000 0.298 149 V C -0.071 175.886 176.094 -0.228 0.000 1.028 149 V CA -0.667 61.495 62.300 -0.231 0.000 0.860 149 V CB 2.120 33.694 31.823 -0.414 0.000 0.991 149 V HN 0.392 nan 8.190 nan 0.000 0.427 150 I N 4.555 125.031 120.570 -0.157 0.000 2.291 150 I HA 0.783 4.955 4.170 0.003 0.000 0.290 150 I C 0.417 176.473 176.117 -0.101 0.000 1.050 150 I CA 0.188 61.420 61.300 -0.112 0.000 1.245 150 I CB 0.463 38.422 38.000 -0.068 0.000 1.405 150 I HN 0.831 nan 8.210 nan 0.000 0.478 151 A N 5.804 128.559 122.820 -0.109 0.000 2.566 151 A HA 0.472 4.794 4.320 0.003 0.000 0.290 151 A C -0.846 176.725 177.584 -0.022 0.000 1.071 151 A CA -0.769 51.233 52.037 -0.057 0.000 0.658 151 A CB 1.231 20.186 19.000 -0.076 0.000 1.285 151 A HN 0.512 nan 8.150 nan 0.000 0.427 152 N N 0.635 119.348 118.700 0.022 0.000 2.411 152 N HA 0.320 5.062 4.740 0.003 0.000 0.259 152 N C 1.306 176.869 175.510 0.089 0.000 1.103 152 N CA 0.613 53.675 53.050 0.019 0.000 0.954 152 N CB 1.290 39.754 38.487 -0.038 0.000 1.085 152 N HN 0.865 nan 8.380 nan 0.000 0.485 153 G N 3.008 111.860 108.800 0.087 0.000 2.475 153 G HA2 -0.264 3.697 3.960 0.003 0.000 0.220 153 G HA3 -0.264 3.697 3.960 0.003 0.000 0.220 153 G C 1.259 176.336 174.900 0.294 0.000 1.125 153 G CA 1.009 46.230 45.100 0.202 0.000 0.755 153 G HN 0.716 nan 8.290 nan 0.000 0.565 154 A N 0.146 123.028 122.820 0.103 0.000 1.969 154 A HA 0.079 4.400 4.320 0.003 0.000 0.218 154 A C 2.202 179.922 177.584 0.228 0.000 1.169 154 A CA 2.088 54.230 52.037 0.175 0.000 0.635 154 A CB -0.191 18.771 19.000 -0.065 0.000 0.810 154 A HN 0.337 nan 8.150 nan 0.000 0.445 155 E N -1.800 118.492 120.200 0.154 0.000 2.140 155 E HA 0.006 4.357 4.350 0.003 0.000 0.191 155 E C 1.663 178.382 176.600 0.198 0.000 0.973 155 E CA 0.644 57.124 56.400 0.133 0.000 0.829 155 E CB -0.436 29.307 29.700 0.072 0.000 0.781 155 E HN 0.630 nan 8.360 nan 0.000 0.466 156 Y N 0.168 120.553 120.300 0.141 0.000 2.145 156 Y HA -0.170 4.382 4.550 0.003 0.000 0.286 156 Y C 2.176 178.280 175.900 0.340 0.000 1.145 156 Y CA 1.562 59.786 58.100 0.207 0.000 1.148 156 Y CB -0.500 38.082 38.460 0.204 0.000 0.981 156 Y HN -0.021 nan 8.280 nan 0.000 0.507 157 V N 1.201 121.315 119.914 0.333 0.000 2.594 157 V HA -0.276 3.845 4.120 0.003 0.000 0.253 157 V C 2.195 178.440 176.094 0.252 0.000 1.069 157 V CA 2.062 64.555 62.300 0.323 0.000 1.082 157 V CB -0.426 31.573 31.823 0.293 0.000 0.680 157 V HN 0.453 nan 8.190 nan 0.000 0.469 158 R N -0.100 120.489 120.500 0.148 0.000 2.193 158 R HA -0.126 4.215 4.340 0.003 0.000 0.229 158 R C 2.090 178.371 176.300 -0.032 0.000 1.110 158 R CA 1.267 57.409 56.100 0.069 0.000 0.988 158 R CB -0.305 30.029 30.300 0.057 0.000 0.871 158 R HN 0.506 nan 8.270 nan 0.000 0.458 159 K N -0.144 120.153 120.400 -0.172 0.000 2.504 159 K HA -0.007 4.314 4.320 0.003 0.000 0.195 159 K C -0.179 176.029 176.600 -0.654 0.000 1.036 159 K CA 0.640 56.641 56.287 -0.477 0.000 0.984 159 K CB 0.148 32.184 32.500 -0.774 0.000 0.788 159 K HN 0.003 nan 8.250 nan 0.000 0.488 160 F N 0.528 120.435 119.950 -0.071 0.000 2.561 160 F HA 0.442 4.970 4.527 0.003 0.000 0.321 160 F C 0.067 175.842 175.800 -0.041 0.000 1.065 160 F CA -1.218 56.740 58.000 -0.069 0.000 0.934 160 F CB 1.467 40.438 39.000 -0.048 0.000 1.215 160 F HN -0.414 nan 8.300 nan 0.000 0.471 161 K N 1.140 121.612 120.400 0.120 0.000 2.535 161 K HA 0.232 4.553 4.320 0.003 0.000 0.251 161 K C -0.954 175.649 176.600 0.004 0.000 0.942 161 K CA -1.011 55.307 56.287 0.052 0.000 0.798 161 K CB 1.761 34.272 32.500 0.019 0.000 1.267 161 K HN 0.635 nan 8.250 nan 0.000 0.434 162 N N 1.518 120.211 118.700 -0.012 0.000 2.714 162 N HA -0.236 4.506 4.740 0.003 0.000 0.252 162 N C 0.259 175.712 175.510 -0.095 0.000 1.014 162 N CA 1.477 54.501 53.050 -0.043 0.000 0.735 162 N CB -0.319 38.149 38.487 -0.032 0.000 0.924 162 N HN 0.758 nan 8.380 nan 0.000 0.540 163 E N -0.896 119.195 120.200 -0.181 0.000 2.354 163 E HA 0.302 4.653 4.350 0.003 0.000 0.203 163 E C -0.425 175.816 176.600 -0.598 0.000 0.841 163 E CA 0.480 56.612 56.400 -0.447 0.000 1.046 163 E CB 0.251 29.527 29.700 -0.706 0.000 1.040 163 E HN 0.298 nan 8.360 nan 0.000 0.504 164 F N 0.997 120.906 119.950 -0.068 0.000 2.470 164 F HA 0.345 4.873 4.527 0.003 0.000 0.329 164 F C 1.124 176.884 175.800 -0.067 0.000 1.072 164 F CA -0.786 57.162 58.000 -0.087 0.000 0.989 164 F CB 1.333 40.273 39.000 -0.101 0.000 1.193 164 F HN -0.126 nan 8.300 nan 0.000 0.481 165 D N 0.494 120.942 120.400 0.079 0.000 2.240 165 D HA 0.088 4.729 4.640 0.003 0.000 0.206 165 D C -0.108 176.130 176.300 -0.103 0.000 0.963 165 D CA 1.273 55.203 54.000 -0.116 0.000 0.863 165 D CB 0.671 41.194 40.800 -0.461 0.000 0.973 165 D HN 0.077 nan 8.370 nan 0.000 0.501 166 V N 1.314 121.200 119.914 -0.046 0.000 2.808 166 V HA 0.398 4.520 4.120 0.003 0.000 0.308 166 V C -0.553 175.514 176.094 -0.044 0.000 1.099 166 V CA -0.711 61.570 62.300 -0.032 0.000 0.920 166 V CB 2.993 34.749 31.823 -0.111 0.000 1.014 166 V HN -0.114 nan 8.190 nan 0.000 0.425 167 I N 5.034 125.595 120.570 -0.015 0.000 2.466 167 I HA 0.554 4.726 4.170 0.003 0.000 0.289 167 I C -1.018 174.979 176.117 -0.200 0.000 1.026 167 I CA -0.396 60.858 61.300 -0.077 0.000 1.078 167 I CB 2.074 40.131 38.000 0.095 0.000 1.249 167 I HN 0.440 nan 8.210 nan 0.000 0.429 168 I N 6.627 127.070 120.570 -0.212 0.000 2.436 168 I HA 0.378 4.550 4.170 0.003 0.000 0.289 168 I C -0.634 175.381 176.117 -0.170 0.000 1.010 168 I CA -0.765 60.382 61.300 -0.255 0.000 1.098 168 I CB 1.991 39.896 38.000 -0.158 0.000 1.266 168 I HN 0.276 nan 8.210 nan 0.000 0.434 169 I N 5.101 125.545 120.570 -0.210 0.000 2.291 169 I HA 0.194 4.365 4.170 0.003 0.000 0.290 169 I C -0.089 176.058 176.117 0.049 0.000 1.050 169 I CA -0.102 61.181 61.300 -0.029 0.000 1.245 169 I CB 0.664 38.679 38.000 0.025 0.000 1.405 169 I HN 0.524 nan 8.210 nan 0.000 0.478 170 D N 5.239 125.705 120.400 0.110 0.000 2.683 170 D HA 0.188 4.830 4.640 0.003 0.000 0.309 170 D C 0.179 176.607 176.300 0.213 0.000 1.238 170 D CA -0.063 54.075 54.000 0.230 0.000 0.936 170 D CB 0.641 41.587 40.800 0.243 0.000 1.001 170 D HN 0.516 nan 8.370 nan 0.000 0.505 171 S N 0.073 115.888 115.700 0.191 0.000 2.713 171 S HA 0.681 5.153 4.470 0.003 0.000 0.283 171 S C 0.747 175.442 174.600 0.159 0.000 1.161 171 S CA -0.604 57.690 58.200 0.156 0.000 0.999 171 S CB 1.219 64.498 63.200 0.132 0.000 1.039 171 S HN 0.286 nan 8.310 nan 0.000 0.548 172 T N -0.736 113.881 114.554 0.105 0.000 2.771 172 T HA 0.315 4.667 4.350 0.003 0.000 0.290 172 T C -0.355 174.370 174.700 0.041 0.000 1.005 172 T CA -0.792 61.327 62.100 0.032 0.000 0.944 172 T CB -0.261 68.603 68.868 -0.007 0.000 1.147 172 T HN 0.640 nan 8.240 nan 0.000 0.534 173 D N 2.550 122.915 120.400 -0.057 0.000 2.414 173 D HA 0.106 4.748 4.640 0.003 0.000 0.242 173 D C -1.143 174.935 176.300 -0.370 0.000 1.129 173 D CA -1.322 52.576 54.000 -0.169 0.000 0.885 173 D CB 1.004 41.718 40.800 -0.143 0.000 1.198 173 D HN 0.378 nan 8.370 nan 0.000 0.437 174 P HA -0.181 nan 4.420 nan 0.000 0.220 174 P C 1.086 177.936 177.300 -0.749 0.000 1.144 174 P CA 1.452 63.797 63.100 -1.257 0.000 0.800 174 P CB 0.055 30.064 31.700 -2.818 0.000 0.772 175 T N -4.366 109.880 114.554 -0.513 0.000 3.044 175 T HA 0.427 4.778 4.350 0.003 0.000 0.250 175 T C 0.945 175.548 174.700 -0.162 0.000 1.081 175 T CA -0.111 61.841 62.100 -0.247 0.000 1.040 175 T CB -0.168 68.632 68.868 -0.115 0.000 0.962 175 T HN 0.064 nan 8.240 nan 0.000 0.506 176 A N 0.811 123.531 122.820 -0.167 0.000 2.290 176 A HA 0.755 5.076 4.320 0.003 0.000 0.310 176 A C 1.267 178.806 177.584 -0.076 0.000 1.202 176 A CA -0.077 51.903 52.037 -0.095 0.000 0.837 176 A CB -0.160 18.794 19.000 -0.077 0.000 1.139 176 A HN 1.042 nan 8.150 nan 0.000 0.509 177 G N 1.397 110.173 108.800 -0.041 0.000 2.614 177 G HA2 -0.289 3.673 3.960 0.003 0.000 0.303 177 G HA3 -0.289 3.673 3.960 0.003 0.000 0.303 177 G C 0.641 175.529 174.900 -0.019 0.000 1.270 177 G CA 0.591 45.685 45.100 -0.011 0.000 0.988 177 G HN 0.801 nan 8.290 nan 0.000 0.551 178 Q N 1.704 121.520 119.800 0.026 0.000 2.373 178 Q HA 0.203 4.544 4.340 0.003 0.000 0.206 178 Q C 1.443 177.458 176.000 0.026 0.000 0.942 178 Q CA 0.703 56.557 55.803 0.085 0.000 0.953 178 Q CB -0.129 28.699 28.738 0.149 0.000 1.022 178 Q HN 0.789 nan 8.270 nan 0.000 0.502 179 G N -1.041 107.729 108.800 -0.052 0.000 2.467 179 G HA2 0.395 4.357 3.960 0.003 0.000 0.257 179 G HA3 0.395 4.357 3.960 0.003 0.000 0.257 179 G C 0.744 175.516 174.900 -0.215 0.000 1.227 179 G CA 0.393 45.460 45.100 -0.056 0.000 0.835 179 G HN 0.267 nan 8.290 nan 0.000 0.556 180 G N 0.399 109.128 108.800 -0.120 0.000 2.491 180 G HA2 -0.250 3.712 3.960 0.003 0.000 0.203 180 G HA3 -0.250 3.712 3.960 0.003 0.000 0.203 180 G C 1.102 175.944 174.900 -0.098 0.000 1.052 180 G CA 0.665 45.602 45.100 -0.272 0.000 0.675 180 G HN 0.670 nan 8.290 nan 0.000 0.504 181 H N 0.962 120.001 119.070 -0.052 0.000 2.423 181 H HA 0.153 4.711 4.556 0.002 0.000 0.297 181 H C 2.337 177.453 175.328 -0.354 0.000 1.075 181 H CA 1.327 57.300 56.048 -0.124 0.000 1.342 181 H CB -0.085 29.604 29.762 -0.122 0.000 1.395 181 H HN 0.417 nan 8.280 nan 0.000 0.530 182 L N -0.038 120.988 121.223 -0.329 0.000 2.672 182 L HA 0.081 4.423 4.340 0.003 0.000 0.236 182 L C 0.243 176.692 176.870 -0.702 0.000 1.186 182 L CA 0.066 54.324 54.840 -0.970 0.000 0.977 182 L CB -0.153 41.510 42.059 -0.661 0.000 1.203 182 L HN 0.037 nan 8.230 nan 0.000 0.448 183 F N -1.592 118.194 119.950 -0.274 0.000 2.838 183 F HA 0.173 4.702 4.527 0.002 0.000 0.329 183 F C 1.135 176.990 175.800 0.090 0.000 1.116 183 F CA -0.290 57.706 58.000 -0.006 0.000 1.155 183 F CB 0.589 39.619 39.000 0.051 0.000 1.106 183 F HN -0.162 nan 8.300 nan 0.000 0.538 184 T N 0.284 114.900 114.554 0.104 0.000 2.904 184 T HA 0.018 4.370 4.350 0.003 0.000 0.290 184 T C 1.390 176.185 174.700 0.159 0.000 1.018 184 T CA -0.274 61.933 62.100 0.178 0.000 1.075 184 T CB 1.634 70.601 68.868 0.165 0.000 0.986 184 T HN 0.287 nan 8.240 nan 0.000 0.523 185 E N 1.237 121.582 120.200 0.242 0.000 2.106 185 E HA -0.189 4.162 4.350 0.003 0.000 0.192 185 E C 1.904 178.600 176.600 0.160 0.000 0.984 185 E CA 1.137 57.696 56.400 0.265 0.000 0.806 185 E CB 0.096 29.895 29.700 0.165 0.000 0.750 185 E HN 0.804 nan 8.360 nan 0.000 0.458 186 E N -0.337 119.935 120.200 0.121 0.000 2.110 186 E HA -0.207 4.145 4.350 0.003 0.000 0.193 186 E C 1.901 178.555 176.600 0.091 0.000 0.988 186 E CA 1.019 57.471 56.400 0.086 0.000 0.804 186 E CB -0.263 29.492 29.700 0.092 0.000 0.745 186 E HN 0.312 nan 8.360 nan 0.000 0.458 187 F N 0.458 120.380 119.950 -0.047 0.000 2.134 187 F HA -0.211 4.318 4.527 0.003 0.000 0.299 187 F C 1.589 177.364 175.800 -0.042 0.000 1.097 187 F CA 1.419 59.364 58.000 -0.091 0.000 1.264 187 F CB -0.496 38.371 39.000 -0.221 0.000 1.001 187 F HN 0.059 nan 8.300 nan 0.000 0.479 188 Y N 0.278 120.511 120.300 -0.110 0.000 2.293 188 Y HA -0.186 4.366 4.550 0.003 0.000 0.291 188 Y C 2.642 178.421 175.900 -0.201 0.000 1.137 188 Y CA 1.519 59.504 58.100 -0.192 0.000 1.202 188 Y CB -1.294 37.164 38.460 -0.004 0.000 0.990 188 Y HN 0.195 nan 8.280 nan 0.000 0.537 189 Q N 0.452 120.238 119.800 -0.024 0.000 2.119 189 Q HA -0.098 4.244 4.340 0.003 0.000 0.201 189 Q C 2.347 178.313 176.000 -0.057 0.000 0.972 189 Q CA 1.688 57.426 55.803 -0.108 0.000 0.847 189 Q CB -0.508 28.172 28.738 -0.096 0.000 0.903 189 Q HN 0.380 nan 8.270 nan 0.000 0.433 190 A N -0.772 122.010 122.820 -0.064 0.000 1.933 190 A HA -0.182 4.139 4.320 0.003 0.000 0.218 190 A C 2.380 179.950 177.584 -0.022 0.000 1.175 190 A CA 1.471 53.492 52.037 -0.027 0.000 0.628 190 A CB -1.013 17.985 19.000 -0.003 0.000 0.814 190 A HN 0.587 nan 8.150 nan 0.000 0.444 191 C N -2.477 116.752 119.300 -0.119 0.000 2.446 191 C HA -0.045 4.416 4.460 0.003 0.000 0.277 191 C C 2.460 177.523 174.990 0.122 0.000 1.275 191 C CA 0.931 59.956 59.018 0.012 0.000 1.727 191 C CB -1.503 26.258 27.740 0.034 0.000 2.010 191 C HN 0.740 nan 8.230 nan 0.000 0.486 192 Y N 2.447 122.664 120.300 -0.139 0.000 2.128 192 Y HA -0.199 4.352 4.550 0.003 0.000 0.284 192 Y C 2.063 177.878 175.900 -0.140 0.000 1.154 192 Y CA 2.115 60.020 58.100 -0.325 0.000 1.149 192 Y CB -0.495 37.506 38.460 -0.765 0.000 0.976 192 Y HN 0.324 nan 8.280 nan 0.000 0.505 193 D N -0.119 120.374 120.400 0.155 0.000 2.264 193 D HA -0.087 4.554 4.640 0.003 0.000 0.208 193 D C 2.042 178.379 176.300 0.062 0.000 0.966 193 D CA 1.220 55.285 54.000 0.109 0.000 0.864 193 D CB -0.363 40.493 40.800 0.093 0.000 0.933 193 D HN 0.494 nan 8.370 nan 0.000 0.499 194 A N 0.015 122.897 122.820 0.103 0.000 2.123 194 A HA 0.111 4.433 4.320 0.003 0.000 0.214 194 A C 1.184 178.862 177.584 0.157 0.000 1.152 194 A CA 0.051 52.194 52.037 0.177 0.000 0.728 194 A CB -0.090 19.096 19.000 0.311 0.000 0.814 194 A HN 0.124 nan 8.150 nan 0.000 0.464 195 L N 0.386 121.662 121.223 0.088 0.000 2.418 195 L HA 0.227 4.569 4.340 0.003 0.000 0.265 195 L C 0.575 177.428 176.870 -0.027 0.000 1.143 195 L CA -0.570 54.310 54.840 0.066 0.000 0.809 195 L CB 0.955 43.043 42.059 0.047 0.000 1.124 195 L HN 0.202 nan 8.230 nan 0.000 0.456 196 K N 0.525 120.926 120.400 0.001 0.000 2.233 196 K HA 0.003 4.324 4.320 0.003 0.000 0.239 196 K C 1.068 177.643 176.600 -0.041 0.000 1.064 196 K CA -0.171 56.106 56.287 -0.015 0.000 0.884 196 K CB 0.402 32.914 32.500 0.021 0.000 1.166 196 K HN 0.612 nan 8.250 nan 0.000 0.512 197 E N 0.742 120.925 120.200 -0.028 0.000 2.153 197 E HA -0.206 4.146 4.350 0.003 0.000 0.194 197 E C 0.356 176.942 176.600 -0.023 0.000 0.988 197 E CA 1.761 58.136 56.400 -0.041 0.000 0.811 197 E CB -0.151 29.538 29.700 -0.018 0.000 0.746 197 E HN 0.562 nan 8.360 nan 0.000 0.466 198 D N 0.313 120.724 120.400 0.020 0.000 2.643 198 D HA 0.206 4.848 4.640 0.003 0.000 0.244 198 D C 0.491 176.853 176.300 0.104 0.000 1.257 198 D CA -0.207 53.807 54.000 0.023 0.000 0.831 198 D CB -0.159 40.625 40.800 -0.027 0.000 1.043 198 D HN 0.195 nan 8.370 nan 0.000 0.488 199 G N 0.174 109.052 108.800 0.130 0.000 2.569 199 G HA2 0.473 4.434 3.960 0.003 0.000 0.249 199 G HA3 0.473 4.434 3.960 0.003 0.000 0.249 199 G C 0.255 175.279 174.900 0.207 0.000 1.216 199 G CA -0.206 45.026 45.100 0.218 0.000 0.845 199 G HN 0.284 nan 8.290 nan 0.000 0.568 200 V N -0.971 119.094 119.914 0.252 0.000 3.113 200 V HA 0.931 5.053 4.120 0.003 0.000 0.316 200 V C -0.830 175.327 176.094 0.105 0.000 1.125 200 V CA -1.362 61.023 62.300 0.140 0.000 1.026 200 V CB 1.846 33.856 31.823 0.312 0.000 1.080 200 V HN 0.821 nan 8.190 nan 0.000 0.444 201 F N 1.075 120.825 119.950 -0.334 0.000 2.654 201 F HA 0.825 5.354 4.527 0.002 0.000 0.308 201 F C -0.546 175.100 175.800 -0.256 0.000 1.108 201 F CA 0.415 58.229 58.000 -0.310 0.000 0.957 201 F CB 2.117 40.784 39.000 -0.555 0.000 1.309 201 F HN 1.066 nan 8.300 nan 0.000 0.446 202 S N 3.592 118.879 115.700 -0.689 0.000 2.541 202 S HA 0.955 5.427 4.470 0.003 0.000 0.271 202 S C -1.603 172.595 174.600 -0.669 0.000 1.133 202 S CA -0.239 57.746 58.200 -0.358 0.000 0.876 202 S CB 1.538 64.774 63.200 0.059 0.000 1.105 202 S HN 1.574 nan 8.310 nan 0.000 0.470 203 A N 1.691 124.346 122.820 -0.275 0.000 2.520 203 A HA 0.774 5.096 4.320 0.003 0.000 0.298 203 A C -0.733 176.894 177.584 0.071 0.000 1.051 203 A CA -0.829 51.126 52.037 -0.137 0.000 0.690 203 A CB 1.310 20.289 19.000 -0.034 0.000 1.281 203 A HN 1.172 nan 8.150 nan 0.000 0.402 204 E N 0.445 120.739 120.200 0.156 0.000 2.316 204 E HA 0.412 4.764 4.350 0.003 0.000 0.275 204 E C 0.255 176.947 176.600 0.154 0.000 1.029 204 E CA 0.392 56.930 56.400 0.230 0.000 0.871 204 E CB 0.528 30.551 29.700 0.539 0.000 1.022 204 E HN 0.522 nan 8.360 nan 0.000 0.418 205 T N 1.040 115.582 114.554 -0.021 0.000 3.293 205 T HA 0.227 4.579 4.350 0.003 0.000 0.276 205 T C -0.362 174.282 174.700 -0.093 0.000 1.003 205 T CA -0.654 61.500 62.100 0.090 0.000 0.916 205 T CB -0.555 68.420 68.868 0.178 0.000 1.134 205 T HN 0.527 nan 8.240 nan 0.000 0.530 206 E N 1.983 121.866 120.200 -0.528 0.000 9.237 206 E HA -0.144 4.208 4.350 0.003 0.000 0.412 206 E C -1.086 174.641 176.600 -1.454 0.000 1.429 206 E CA 0.945 56.679 56.400 -1.110 0.000 2.483 206 E CB -0.788 28.711 29.700 -0.336 0.000 1.050 206 E HN 0.800 nan 8.360 nan 0.000 0.408 207 D N 0.549 120.174 120.400 -1.291 0.000 2.264 207 D HA 0.295 4.936 4.640 0.003 0.000 0.250 207 D C -2.334 173.680 176.300 -0.476 0.000 1.113 207 D CA -1.750 51.824 54.000 -0.710 0.000 0.871 207 D CB 1.018 41.696 40.800 -0.204 0.000 1.167 207 D HN -0.044 nan 8.370 nan 0.000 0.447 208 P HA 0.199 nan 4.420 nan 0.000 0.226 208 P C -0.785 176.485 177.300 -0.050 0.000 1.758 208 P CA 0.036 62.773 63.100 -0.605 0.000 0.896 208 P CB -0.347 30.724 31.700 -1.050 0.000 1.784 209 F N -1.500 118.314 119.950 -0.227 0.000 1.901 209 F HA 0.148 4.677 4.527 0.003 0.000 0.224 209 F C 1.251 176.897 175.800 -0.256 0.000 1.236 209 F CA 0.042 57.886 58.000 -0.260 0.000 1.304 209 F CB 0.161 38.927 39.000 -0.390 0.000 1.866 209 F HN -0.306 nan 8.300 nan 0.000 0.262 210 Y N 0.703 121.007 120.300 0.007 0.000 2.395 210 Y HA 0.008 4.560 4.550 0.003 0.000 0.293 210 Y C 0.806 176.693 175.900 -0.022 0.000 1.123 210 Y CA 1.027 59.090 58.100 -0.062 0.000 1.227 210 Y CB -0.141 38.338 38.460 0.032 0.000 1.012 210 Y HN 0.082 nan 8.280 nan 0.000 0.552 211 D N -0.431 120.039 120.400 0.118 0.000 2.772 211 D HA 0.085 4.726 4.640 0.003 0.000 0.272 211 D C 1.435 177.797 176.300 0.104 0.000 1.314 211 D CA 0.120 54.187 54.000 0.111 0.000 0.835 211 D CB 0.264 41.117 40.800 0.088 0.000 1.080 211 D HN 0.250 nan 8.370 nan 0.000 0.482 212 I N 1.496 122.101 120.570 0.060 0.000 2.264 212 I HA -0.169 4.002 4.170 0.003 0.000 0.248 212 I C 2.203 178.411 176.117 0.152 0.000 1.111 212 I CA 1.490 62.855 61.300 0.108 0.000 1.382 212 I CB -0.182 37.845 38.000 0.046 0.000 1.060 212 I HN 0.102 nan 8.210 nan 0.000 0.418 213 G N -0.494 108.342 108.800 0.061 0.000 2.480 213 G HA2 -0.305 3.656 3.960 0.003 0.000 0.216 213 G HA3 -0.305 3.656 3.960 0.003 0.000 0.216 213 G C 1.495 176.347 174.900 -0.081 0.000 1.200 213 G CA 0.905 45.969 45.100 -0.059 0.000 0.782 213 G HN 0.546 nan 8.290 nan 0.000 0.554 214 W N -0.180 121.140 121.300 0.034 0.000 2.402 214 W HA 0.108 4.770 4.660 0.003 0.000 0.286 214 W C 2.182 178.775 176.519 0.123 0.000 1.221 214 W CA 0.300 57.658 57.345 0.021 0.000 1.257 214 W CB -0.296 29.102 29.460 -0.105 0.000 1.120 214 W HN 0.201 nan 8.180 nan 0.000 0.551 215 F N 1.817 121.873 119.950 0.176 0.000 2.075 215 F HA -0.211 4.318 4.527 0.003 0.000 0.297 215 F C 2.075 177.946 175.800 0.118 0.000 1.113 215 F CA 1.978 60.033 58.000 0.092 0.000 1.218 215 F CB -0.668 38.309 39.000 -0.038 0.000 0.984 215 F HN -0.281 nan 8.300 nan 0.000 0.472 216 K N -0.020 120.349 120.400 -0.052 0.000 2.032 216 K HA -0.190 4.132 4.320 0.003 0.000 0.209 216 K C 1.982 178.557 176.600 -0.041 0.000 1.048 216 K CA 1.692 57.882 56.287 -0.162 0.000 0.927 216 K CB -0.731 31.752 32.500 -0.028 0.000 0.712 216 K HN 0.270 nan 8.250 nan 0.000 0.441 217 L N 1.153 122.383 121.223 0.012 0.000 2.046 217 L HA -0.154 4.188 4.340 0.003 0.000 0.208 217 L C 2.210 179.205 176.870 0.210 0.000 1.077 217 L CA 1.841 56.715 54.840 0.057 0.000 0.747 217 L CB -0.786 41.223 42.059 -0.084 0.000 0.896 217 L HN 0.170 nan 8.230 nan 0.000 0.432 218 A N -1.530 121.490 122.820 0.334 0.000 1.902 218 A HA -0.301 4.020 4.320 0.003 0.000 0.217 218 A C 2.320 179.962 177.584 0.096 0.000 1.181 218 A CA 1.832 54.101 52.037 0.387 0.000 0.623 218 A CB -1.212 18.091 19.000 0.504 0.000 0.818 218 A HN 0.615 nan 8.150 nan 0.000 0.443 219 Y N 0.518 120.744 120.300 -0.124 0.000 2.181 219 Y HA -0.216 4.335 4.550 0.003 0.000 0.288 219 Y C 2.495 178.319 175.900 -0.127 0.000 1.146 219 Y CA 2.006 59.987 58.100 -0.198 0.000 1.164 219 Y CB -0.145 38.091 38.460 -0.374 0.000 0.982 219 Y HN 0.154 nan 8.280 nan 0.000 0.515 220 R N 0.572 121.005 120.500 -0.111 0.000 2.070 220 R HA -0.137 4.205 4.340 0.003 0.000 0.233 220 R C 2.324 178.532 176.300 -0.155 0.000 1.137 220 R CA 1.955 57.967 56.100 -0.148 0.000 0.945 220 R CB -0.763 29.530 30.300 -0.012 0.000 0.845 220 R HN 0.441 nan 8.270 nan 0.000 0.430 221 R N 0.174 120.653 120.500 -0.036 0.000 2.081 221 R HA -0.031 4.311 4.340 0.003 0.000 0.235 221 R C 2.453 178.690 176.300 -0.104 0.000 1.131 221 R CA 1.337 57.465 56.100 0.047 0.000 0.960 221 R CB -0.405 30.092 30.300 0.328 0.000 0.856 221 R HN 0.225 nan 8.270 nan 0.000 0.436 222 I N 0.715 121.067 120.570 -0.365 0.000 2.252 222 I HA -0.237 3.935 4.170 0.003 0.000 0.245 222 I C 2.484 178.464 176.117 -0.229 0.000 1.102 222 I CA 1.393 62.421 61.300 -0.453 0.000 1.385 222 I CB -0.375 37.270 38.000 -0.592 0.000 1.064 222 I HN 0.205 nan 8.210 nan 0.000 0.414 223 S N 0.545 116.025 115.700 -0.368 0.000 2.447 223 S HA -0.211 4.261 4.470 0.003 0.000 0.233 223 S C 1.942 176.427 174.600 -0.192 0.000 1.006 223 S CA 1.008 59.003 58.200 -0.340 0.000 0.957 223 S CB -0.348 62.458 63.200 -0.657 0.000 0.773 223 S HN 0.386 nan 8.310 nan 0.000 0.507 224 K N 0.422 120.720 120.400 -0.169 0.000 2.365 224 K HA 0.192 4.514 4.320 0.003 0.000 0.197 224 K C 1.360 177.865 176.600 -0.157 0.000 1.042 224 K CA 0.596 56.806 56.287 -0.128 0.000 0.987 224 K CB 0.122 32.567 32.500 -0.091 0.000 0.779 224 K HN 0.336 nan 8.250 nan 0.000 0.484 225 V N 0.056 119.868 119.914 -0.170 0.000 2.690 225 V HA 0.142 4.263 4.120 0.003 0.000 0.240 225 V C 0.358 176.176 176.094 -0.461 0.000 1.078 225 V CA 0.391 62.479 62.300 -0.353 0.000 1.102 225 V CB -0.046 31.570 31.823 -0.345 0.000 0.800 225 V HN -0.004 nan 8.190 nan 0.000 0.479 226 F N 0.685 120.521 119.950 -0.190 0.000 2.394 226 F HA 0.387 4.915 4.527 0.003 0.000 0.340 226 F C -1.326 174.437 175.800 -0.062 0.000 1.105 226 F CA -2.112 55.848 58.000 -0.067 0.000 1.124 226 F CB 0.657 39.575 39.000 -0.137 0.000 1.145 226 F HN -0.043 nan 8.300 nan 0.000 0.505 227 P HA -0.109 nan 4.420 nan 0.000 0.217 227 P C 0.022 177.383 177.300 0.101 0.000 1.150 227 P CA 1.398 64.554 63.100 0.093 0.000 0.832 227 P CB 0.382 32.143 31.700 0.101 0.000 0.787 228 I N -0.350 120.303 120.570 0.139 0.000 2.330 228 I HA 0.219 4.390 4.170 0.003 0.000 0.289 228 I C -0.316 175.858 176.117 0.095 0.000 1.001 228 I CA 0.181 61.557 61.300 0.128 0.000 1.193 228 I CB 1.163 39.258 38.000 0.160 0.000 1.345 228 I HN -0.196 nan 8.210 nan 0.000 0.461 229 T N 6.806 121.425 114.554 0.108 0.000 3.031 229 T HA 0.500 4.851 4.350 0.003 0.000 0.305 229 T C -0.300 174.563 174.700 0.272 0.000 0.985 229 T CA -0.767 61.389 62.100 0.093 0.000 1.008 229 T CB 1.712 70.537 68.868 -0.071 0.000 1.005 229 T HN 0.345 nan 8.240 nan 0.000 0.444 230 R N 2.182 122.923 120.500 0.402 0.000 2.574 230 R HA 0.551 4.893 4.340 0.003 0.000 0.288 230 R C -1.047 175.613 176.300 0.600 0.000 1.004 230 R CA -0.688 55.716 56.100 0.507 0.000 0.895 230 R CB 2.212 32.808 30.300 0.493 0.000 1.191 230 R HN 0.422 nan 8.270 nan 0.000 0.444 231 V N 4.652 124.830 119.914 0.439 0.000 2.546 231 V HA 0.381 4.503 4.120 0.003 0.000 0.284 231 V C -0.453 175.785 176.094 0.240 0.000 1.050 231 V CA -0.400 62.080 62.300 0.299 0.000 0.981 231 V CB 0.694 32.598 31.823 0.135 0.000 0.990 231 V HN 0.700 nan 8.190 nan 0.000 0.474 232 Y N 3.385 123.627 120.300 -0.096 0.000 2.536 232 Y HA 0.882 5.433 4.550 0.003 0.000 0.347 232 Y C -1.052 174.783 175.900 -0.109 0.000 1.000 232 Y CA -1.537 56.300 58.100 -0.438 0.000 1.051 232 Y CB 1.378 39.084 38.460 -1.256 0.000 1.259 232 Y HN 0.382 nan 8.280 nan 0.000 0.468 233 L N 2.305 123.495 121.223 -0.054 0.000 2.319 233 L HA 0.989 5.330 4.340 0.003 0.000 0.267 233 L C 0.030 176.931 176.870 0.050 0.000 1.011 233 L CA -1.111 53.697 54.840 -0.053 0.000 0.818 233 L CB 2.326 44.286 42.059 -0.165 0.000 1.316 233 L HN 1.034 nan 8.230 nan 0.000 0.432 234 G N 0.265 109.124 108.800 0.098 0.000 2.718 234 G HA2 0.614 4.576 3.960 0.003 0.000 0.295 234 G HA3 0.614 4.576 3.960 0.003 0.000 0.295 234 G C -1.506 173.404 174.900 0.018 0.000 1.421 234 G CA -0.508 44.670 45.100 0.131 0.000 0.902 234 G HN 0.171 nan 8.290 nan 0.000 0.501 235 F N 0.982 121.074 119.950 0.238 0.000 2.418 235 F HA 0.666 5.195 4.527 0.003 0.000 0.341 235 F C 0.792 176.604 175.800 0.019 0.000 1.120 235 F CA -0.367 57.724 58.000 0.152 0.000 1.232 235 F CB 1.548 40.664 39.000 0.194 0.000 1.175 235 F HN 0.111 nan 8.300 nan 0.000 0.569 236 M N 2.763 122.457 119.600 0.157 0.000 2.197 236 M HA 0.065 4.547 4.480 0.003 0.000 0.226 236 M C 0.588 176.826 176.300 -0.104 0.000 0.970 236 M CA -0.366 54.857 55.300 -0.127 0.000 1.036 236 M CB 1.001 33.457 32.600 -0.240 0.000 2.437 236 M HN 0.770 nan 8.290 nan 0.000 0.432 237 T N -1.506 112.983 114.554 -0.108 0.000 3.052 237 T HA -0.048 4.303 4.350 0.003 0.000 0.270 237 T C 1.038 175.695 174.700 -0.071 0.000 1.147 237 T CA 1.822 63.886 62.100 -0.061 0.000 1.089 237 T CB -0.763 68.068 68.868 -0.061 0.000 0.875 237 T HN 0.664 nan 8.240 nan 0.000 0.541 238 T N -3.224 111.241 114.554 -0.148 0.000 3.209 238 T HA 0.340 4.692 4.350 0.003 0.000 0.295 238 T C -0.348 174.374 174.700 0.038 0.000 0.977 238 T CA -0.783 61.277 62.100 -0.066 0.000 0.922 238 T CB -0.055 68.760 68.868 -0.089 0.000 1.152 238 T HN 0.195 nan 8.240 nan 0.000 0.527 239 Y N 2.112 122.299 120.300 -0.188 0.000 2.376 239 Y HA 0.530 5.082 4.550 0.003 0.000 0.325 239 Y C -2.512 173.325 175.900 -0.105 0.000 1.199 239 Y CA -3.571 54.352 58.100 -0.295 0.000 1.206 239 Y CB 0.686 38.677 38.460 -0.781 0.000 1.229 239 Y HN -0.055 nan 8.280 nan 0.000 0.480 240 P HA -0.055 nan 4.420 nan 0.000 0.256 240 P C 0.491 177.841 177.300 0.083 0.000 1.173 240 P CA 1.940 64.807 63.100 -0.389 0.000 0.768 240 P CB 0.408 31.818 31.700 -0.483 0.000 0.758 241 S N 2.407 118.172 115.700 0.108 0.000 2.261 241 S HA -0.237 4.234 4.470 0.003 0.000 0.247 241 S C 1.552 176.188 174.600 0.061 0.000 1.195 241 S CA 1.726 59.989 58.200 0.106 0.000 1.464 241 S CB -2.577 60.622 63.200 -0.001 0.000 1.835 241 S HN 1.099 nan 8.310 nan 0.000 0.598 242 G N 1.562 110.453 108.800 0.151 0.000 2.184 242 G HA2 -0.348 3.613 3.960 0.003 0.000 0.264 242 G HA3 -0.348 3.613 3.960 0.003 0.000 0.264 242 G C 0.029 175.044 174.900 0.191 0.000 0.975 242 G CA 0.946 46.145 45.100 0.166 0.000 0.642 242 G HN 1.695 nan 8.290 nan 0.000 0.536 243 M N 1.075 120.761 119.600 0.143 0.000 2.036 243 M HA 0.566 5.047 4.480 0.003 0.000 0.337 243 M C -0.489 175.859 176.300 0.080 0.000 1.012 243 M CA -1.026 54.296 55.300 0.037 0.000 0.962 243 M CB 0.451 33.012 32.600 -0.065 0.000 1.423 243 M HN 0.262 nan 8.290 nan 0.000 0.405 244 W N 3.522 124.729 121.300 -0.155 0.000 2.512 244 W HA 0.581 5.242 4.660 0.002 0.000 0.335 244 W C -0.604 175.670 176.519 -0.408 0.000 1.088 244 W CA -0.446 56.757 57.345 -0.237 0.000 1.236 244 W CB 2.088 31.455 29.460 -0.154 0.000 1.307 244 W HN 0.690 nan 8.180 nan 0.000 0.567 245 S N 3.375 118.523 115.700 -0.920 0.000 2.566 245 S HA 0.729 5.200 4.470 0.003 0.000 0.298 245 S C -1.566 172.504 174.600 -0.885 0.000 1.083 245 S CA -0.486 57.309 58.200 -0.675 0.000 0.978 245 S CB 2.113 65.071 63.200 -0.402 0.000 1.073 245 S HN 0.386 nan 8.310 nan 0.000 0.491 246 Y N -0.381 119.649 120.300 -0.450 0.000 2.553 246 Y HA 0.600 5.152 4.550 0.003 0.000 0.347 246 Y C 0.031 175.694 175.900 -0.394 0.000 1.019 246 Y CA -0.948 56.829 58.100 -0.538 0.000 1.032 246 Y CB 2.568 40.330 38.460 -1.162 0.000 1.284 246 Y HN 0.671 nan 8.280 nan 0.000 0.466 247 T N 3.134 117.732 114.554 0.074 0.000 2.815 247 T HA 0.340 4.691 4.350 0.003 0.000 0.289 247 T C -1.334 173.609 174.700 0.405 0.000 1.000 247 T CA -0.513 61.741 62.100 0.256 0.000 0.958 247 T CB 0.205 69.192 68.868 0.198 0.000 0.944 247 T HN 0.419 nan 8.240 nan 0.000 0.442 248 F N 3.341 123.569 119.950 0.463 0.000 2.385 248 F HA 0.729 5.257 4.527 0.003 0.000 0.336 248 F C -0.125 175.802 175.800 0.211 0.000 1.100 248 F CA -0.599 57.632 58.000 0.384 0.000 1.116 248 F CB 0.526 39.783 39.000 0.427 0.000 1.166 248 F HN 0.643 nan 8.300 nan 0.000 0.511 249 A N 3.562 125.832 122.820 -0.917 0.000 2.572 249 A HA 0.778 5.100 4.320 0.003 0.000 0.295 249 A C -1.134 175.858 177.584 -0.986 0.000 1.072 249 A CA 0.034 51.552 52.037 -0.865 0.000 0.691 249 A CB 1.368 19.684 19.000 -1.140 0.000 1.291 249 A HN 1.285 nan 8.150 nan 0.000 0.404 250 S N 0.263 115.736 115.700 -0.378 0.000 2.727 250 S HA 0.572 5.044 4.470 0.003 0.000 0.278 250 S C -0.564 174.169 174.600 0.222 0.000 1.186 250 S CA -0.620 57.553 58.200 -0.044 0.000 0.836 250 S CB 1.076 64.276 63.200 0.001 0.000 1.186 250 S HN 0.575 nan 8.310 nan 0.000 0.499 251 K N 0.075 120.568 120.400 0.156 0.000 2.440 251 K HA 0.461 4.782 4.320 0.003 0.000 0.206 251 K C 0.920 177.579 176.600 0.099 0.000 1.025 251 K CA 0.311 56.673 56.287 0.125 0.000 1.135 251 K CB 0.565 33.063 32.500 -0.004 0.000 0.856 251 K HN 0.880 nan 8.250 nan 0.000 0.502 252 G N 0.826 109.693 108.800 0.111 0.000 3.758 252 G HA2 -0.058 3.904 3.960 0.003 0.000 0.206 252 G HA3 -0.058 3.904 3.960 0.003 0.000 0.206 252 G C -0.067 174.898 174.900 0.108 0.000 0.946 252 G CA -0.736 44.420 45.100 0.092 0.000 0.885 252 G HN 0.101 nan 8.290 nan 0.000 0.392 253 I N 3.091 123.743 120.570 0.136 0.000 2.662 253 I HA 0.145 4.316 4.170 0.003 0.000 0.285 253 I C -0.171 176.081 176.117 0.226 0.000 1.161 253 I CA 0.174 61.572 61.300 0.163 0.000 1.415 253 I CB 0.734 38.852 38.000 0.198 0.000 1.385 253 I HN 0.152 nan 8.210 nan 0.000 0.552 254 D N 9.853 130.327 120.400 0.124 0.000 2.225 254 D HA 0.153 4.795 4.640 0.003 0.000 0.248 254 D C -1.556 174.713 176.300 -0.051 0.000 1.096 254 D CA -1.810 52.232 54.000 0.070 0.000 0.863 254 D CB 2.051 42.866 40.800 0.025 0.000 1.156 254 D HN 0.285 nan 8.370 nan 0.000 0.450 255 P HA -0.117 nan 4.420 nan 0.000 0.223 255 P C 1.225 178.269 177.300 -0.428 0.000 1.144 255 P CA 0.692 63.419 63.100 -0.621 0.000 0.783 255 P CB 0.690 31.679 31.700 -1.186 0.000 0.771 256 I N -0.457 119.934 120.570 -0.298 0.000 3.366 256 I HA 0.080 4.252 4.170 0.003 0.000 0.267 256 I C 2.230 178.345 176.117 -0.003 0.000 1.149 256 I CA 0.606 61.821 61.300 -0.141 0.000 1.436 256 I CB -1.072 36.833 38.000 -0.158 0.000 1.379 256 I HN -0.079 nan 8.210 nan 0.000 0.460 257 K N 0.927 121.314 120.400 -0.021 0.000 2.209 257 K HA -0.114 4.207 4.320 0.003 0.000 0.204 257 K C 0.460 177.072 176.600 0.020 0.000 1.048 257 K CA 1.126 57.417 56.287 0.007 0.000 0.940 257 K CB 0.088 32.590 32.500 0.003 0.000 0.729 257 K HN 0.284 nan 8.250 nan 0.000 0.451 258 D N -0.251 120.167 120.400 0.030 0.000 2.424 258 D HA 0.016 4.658 4.640 0.003 0.000 0.220 258 D C -0.686 175.654 176.300 0.066 0.000 1.150 258 D CA -0.126 53.896 54.000 0.035 0.000 0.831 258 D CB 0.087 40.910 40.800 0.038 0.000 0.981 258 D HN -0.006 nan 8.370 nan 0.000 0.500 259 F N 2.415 122.296 119.950 -0.115 0.000 2.420 259 F HA 0.234 4.763 4.527 0.003 0.000 0.352 259 F C 0.030 175.739 175.800 -0.152 0.000 1.108 259 F CA -1.181 56.709 58.000 -0.184 0.000 1.162 259 F CB 0.921 39.749 39.000 -0.287 0.000 1.118 259 F HN -0.306 nan 8.300 nan 0.000 0.510 260 D N 9.131 129.106 120.400 -0.708 0.000 2.473 260 D HA 0.304 4.945 4.640 0.003 0.000 0.226 260 D C -1.778 173.897 176.300 -1.042 0.000 1.089 260 D CA -2.647 50.969 54.000 -0.641 0.000 0.883 260 D CB 1.433 42.054 40.800 -0.298 0.000 1.029 260 D HN 0.278 nan 8.370 nan 0.000 0.517 261 P HA -0.175 nan 4.420 nan 0.000 0.219 261 P C 0.825 177.841 177.300 -0.474 0.000 1.146 261 P CA 0.944 63.520 63.100 -0.873 0.000 0.808 261 P CB 0.515 31.954 31.700 -0.435 0.000 0.779 262 E N 0.557 120.550 120.200 -0.346 0.000 2.153 262 E HA -0.170 4.182 4.350 0.003 0.000 0.194 262 E C 2.006 178.508 176.600 -0.164 0.000 0.988 262 E CA 1.030 57.311 56.400 -0.198 0.000 0.811 262 E CB -0.270 29.349 29.700 -0.135 0.000 0.746 262 E HN 0.424 nan 8.360 nan 0.000 0.466 263 K N 0.408 120.682 120.400 -0.211 0.000 2.097 263 K HA -0.123 4.198 4.320 0.003 0.000 0.206 263 K C 2.154 178.656 176.600 -0.163 0.000 1.049 263 K CA 1.219 57.463 56.287 -0.072 0.000 0.933 263 K CB -0.000 32.517 32.500 0.030 0.000 0.717 263 K HN -0.006 nan 8.250 nan 0.000 0.442 264 V N 1.089 120.718 119.914 -0.475 0.000 2.407 264 V HA -0.145 3.977 4.120 0.003 0.000 0.245 264 V C 2.116 178.116 176.094 -0.156 0.000 1.041 264 V CA 1.347 63.318 62.300 -0.548 0.000 1.040 264 V CB -0.449 31.045 31.823 -0.549 0.000 0.671 264 V HN 0.235 nan 8.190 nan 0.000 0.455 265 R N 0.555 120.973 120.500 -0.137 0.000 2.105 265 R HA -0.134 4.208 4.340 0.003 0.000 0.239 265 R C 1.960 178.264 176.300 0.005 0.000 1.135 265 R CA 1.300 57.364 56.100 -0.060 0.000 0.967 265 R CB -0.220 30.033 30.300 -0.078 0.000 0.861 265 R HN 0.491 nan 8.270 nan 0.000 0.442 266 K N -0.330 120.089 120.400 0.030 0.000 2.374 266 K HA 0.075 4.397 4.320 0.003 0.000 0.196 266 K C 0.065 176.760 176.600 0.158 0.000 1.023 266 K CA -0.331 55.998 56.287 0.071 0.000 1.103 266 K CB 0.212 32.742 32.500 0.050 0.000 0.848 266 K HN 0.032 nan 8.250 nan 0.000 0.528 267 F N 3.628 123.592 119.950 0.023 0.000 2.623 267 F HA -0.113 4.415 4.527 0.003 0.000 0.383 267 F C 1.192 177.010 175.800 0.030 0.000 1.077 267 F CA -0.219 57.826 58.000 0.075 0.000 1.268 267 F CB 0.538 39.625 39.000 0.145 0.000 1.053 267 F HN 0.185 nan 8.300 nan 0.000 0.571 268 N N 3.465 121.915 118.700 -0.416 0.000 2.322 268 N HA 0.021 4.763 4.740 0.003 0.000 0.194 268 N C -0.847 174.401 175.510 -0.436 0.000 1.126 268 N CA 0.189 53.036 53.050 -0.338 0.000 0.845 268 N CB 0.013 38.361 38.487 -0.232 0.000 0.976 268 N HN 0.278 nan 8.380 nan 0.000 0.475 269 K N 0.391 120.361 120.400 -0.718 0.000 2.350 269 K HA 0.233 4.555 4.320 0.003 0.000 0.241 269 K C -0.429 176.114 176.600 -0.095 0.000 0.994 269 K CA -0.691 55.340 56.287 -0.427 0.000 0.839 269 K CB 1.824 33.995 32.500 -0.548 0.000 1.244 269 K HN 0.232 nan 8.250 nan 0.000 0.443 270 E N 1.742 121.933 120.200 -0.014 0.000 2.384 270 E HA 0.144 4.496 4.350 0.003 0.000 0.266 270 E C -1.014 175.670 176.600 0.139 0.000 1.012 270 E CA -0.087 56.343 56.400 0.050 0.000 0.901 270 E CB 0.422 30.130 29.700 0.014 0.000 0.967 270 E HN 0.319 nan 8.360 nan 0.000 0.435 271 L N 5.244 126.554 121.223 0.145 0.000 2.404 271 L HA 0.295 4.637 4.340 0.003 0.000 0.272 271 L C 0.529 177.480 176.870 0.134 0.000 0.980 271 L CA -0.537 54.422 54.840 0.198 0.000 0.836 271 L CB 1.706 43.915 42.059 0.250 0.000 1.238 271 L HN 0.605 nan 8.230 nan 0.000 0.408 272 K N 1.686 122.151 120.400 0.108 0.000 2.379 272 K HA 0.045 4.367 4.320 0.003 0.000 0.194 272 K C 0.317 177.044 176.600 0.212 0.000 1.031 272 K CA 0.654 56.896 56.287 -0.075 0.000 1.037 272 K CB 0.700 32.799 32.500 -0.668 0.000 0.824 272 K HN 0.529 nan 8.250 nan 0.000 0.516 273 Y N -0.965 119.528 120.300 0.321 0.000 3.116 273 Y HA 0.131 4.683 4.550 0.003 0.000 0.220 273 Y C -0.193 175.884 175.900 0.295 0.000 0.965 273 Y CA -0.798 57.541 58.100 0.397 0.000 1.476 273 Y CB 0.288 39.069 38.460 0.536 0.000 1.493 273 Y HN -0.095 nan 8.280 nan 0.000 0.423 274 Y N 4.331 124.938 120.300 0.510 0.000 2.610 274 Y HA 0.293 4.844 4.550 0.003 0.000 0.332 274 Y C -0.421 175.565 175.900 0.143 0.000 1.201 274 Y CA 0.495 58.797 58.100 0.338 0.000 1.465 274 Y CB 0.087 38.764 38.460 0.361 0.000 1.283 274 Y HN 0.491 nan 8.280 nan 0.000 0.563 275 N N 1.313 119.681 118.700 -0.553 0.000 3.020 275 N HA 0.123 4.865 4.740 0.003 0.000 0.248 275 N C -0.074 175.115 175.510 -0.534 0.000 1.480 275 N CA -0.316 52.474 53.050 -0.433 0.000 0.874 275 N CB 0.384 38.766 38.487 -0.174 0.000 1.433 275 N HN 0.580 nan 8.380 nan 0.000 0.530 276 E N -0.034 120.012 120.200 -0.257 0.000 2.097 276 E HA -0.336 4.016 4.350 0.003 0.000 0.196 276 E C 0.567 177.160 176.600 -0.012 0.000 1.000 276 E CA 1.981 58.357 56.400 -0.040 0.000 0.804 276 E CB -0.427 29.267 29.700 -0.011 0.000 0.740 276 E HN 0.789 nan 8.360 nan 0.000 0.454 277 E N 1.183 121.345 120.200 -0.063 0.000 2.072 277 E HA -0.105 4.246 4.350 0.003 0.000 0.190 277 E C 2.359 178.928 176.600 -0.053 0.000 0.982 277 E CA 1.207 57.587 56.400 -0.034 0.000 0.803 277 E CB -0.178 29.500 29.700 -0.037 0.000 0.755 277 E HN 0.114 nan 8.360 nan 0.000 0.453 278 V N 1.962 121.805 119.914 -0.119 0.000 2.427 278 V HA -0.257 3.864 4.120 0.003 0.000 0.248 278 V C 2.462 178.502 176.094 -0.091 0.000 1.051 278 V CA 1.895 64.139 62.300 -0.093 0.000 1.048 278 V CB -0.712 31.040 31.823 -0.118 0.000 0.666 278 V HN 0.446 nan 8.190 nan 0.000 0.456 279 H N 0.357 119.234 119.070 -0.321 0.000 2.267 279 H HA -0.153 4.405 4.556 0.003 0.000 0.297 279 H C 2.262 177.493 175.328 -0.163 0.000 1.080 279 H CA 2.503 58.358 56.048 -0.322 0.000 1.278 279 H CB -0.106 29.212 29.762 -0.740 0.000 1.365 279 H HN 0.269 nan 8.280 nan 0.000 0.489 280 V N 1.295 121.228 119.914 0.031 0.000 2.427 280 V HA -0.197 3.924 4.120 0.003 0.000 0.248 280 V C 3.070 179.239 176.094 0.125 0.000 1.051 280 V CA 1.445 63.813 62.300 0.113 0.000 1.048 280 V CB -1.162 30.715 31.823 0.091 0.000 0.666 280 V HN 0.587 nan 8.190 nan 0.000 0.456 281 A N 0.827 123.679 122.820 0.054 0.000 1.969 281 A HA -0.189 4.132 4.320 0.003 0.000 0.218 281 A C 2.520 180.119 177.584 0.024 0.000 1.169 281 A CA 1.985 54.050 52.037 0.046 0.000 0.635 281 A CB -0.716 18.302 19.000 0.031 0.000 0.810 281 A HN 0.688 nan 8.150 nan 0.000 0.445 282 S N -0.992 114.685 115.700 -0.039 0.000 2.442 282 S HA -0.111 4.361 4.470 0.003 0.000 0.236 282 S C 1.370 175.830 174.600 -0.234 0.000 1.007 282 S CA 1.231 59.352 58.200 -0.130 0.000 0.965 282 S CB -0.758 62.339 63.200 -0.171 0.000 0.773 282 S HN 0.393 nan 8.310 nan 0.000 0.504 283 F N 2.260 122.210 119.950 -0.001 0.000 2.811 283 F HA 0.460 4.988 4.527 0.003 0.000 0.301 283 F C 1.481 177.292 175.800 0.019 0.000 1.151 283 F CA -0.062 57.952 58.000 0.024 0.000 1.412 283 F CB -0.338 38.644 39.000 -0.030 0.000 1.113 283 F HN 0.231 nan 8.300 nan 0.000 0.579 284 A N 1.780 124.666 122.820 0.109 0.000 2.350 284 A HA 0.516 4.837 4.320 0.003 0.000 0.293 284 A C -0.230 177.361 177.584 0.012 0.000 1.231 284 A CA -0.295 51.782 52.037 0.066 0.000 0.883 284 A CB -0.389 18.642 19.000 0.052 0.000 1.133 284 A HN 0.257 nan 8.150 nan 0.000 0.533 285 L N 4.199 125.422 121.223 0.000 0.000 2.309 285 L HA 0.398 4.739 4.340 0.003 0.000 0.282 285 L C -2.170 174.653 176.870 -0.078 0.000 1.036 285 L CA -2.035 52.765 54.840 -0.066 0.000 0.806 285 L CB 1.337 43.349 42.059 -0.079 0.000 1.220 285 L HN 0.432 nan 8.230 nan 0.000 0.429 286 P HA 0.139 nan 4.420 nan 0.000 0.270 286 P C 0.099 177.347 177.300 -0.088 0.000 1.223 286 P CA -0.335 62.733 63.100 -0.053 0.000 0.785 286 P CB 0.585 32.290 31.700 0.008 0.000 0.923 287 N N 0.853 119.575 118.700 0.036 0.000 2.061 287 N HA -0.189 4.553 4.740 0.003 0.000 0.193 287 N C 1.477 177.014 175.510 0.045 0.000 1.030 287 N CA 1.421 54.497 53.050 0.043 0.000 0.856 287 N CB -0.940 37.596 38.487 0.083 0.000 1.023 287 N HN 0.561 nan 8.380 nan 0.000 0.424 288 F N 0.116 120.065 119.950 -0.001 0.000 2.216 288 F HA -0.021 4.507 4.527 0.003 0.000 0.300 288 F C 1.907 177.709 175.800 0.004 0.000 1.085 288 F CA 0.611 58.612 58.000 0.002 0.000 1.326 288 F CB -0.913 38.088 39.000 0.002 0.000 1.027 288 F HN -0.187 nan 8.300 nan 0.000 0.497 289 V N 1.030 120.418 119.914 -0.875 0.000 2.379 289 V HA -0.207 3.915 4.120 0.003 0.000 0.245 289 V C 2.471 178.430 176.094 -0.224 0.000 1.044 289 V CA 2.046 63.975 62.300 -0.618 0.000 1.036 289 V CB -0.772 30.644 31.823 -0.678 0.000 0.664 289 V HN 0.304 nan 8.190 nan 0.000 0.453 290 K N 0.249 120.541 120.400 -0.181 0.000 2.103 290 K HA -0.232 4.089 4.320 0.003 0.000 0.207 290 K C 2.251 178.815 176.600 -0.060 0.000 1.048 290 K CA 1.601 57.830 56.287 -0.097 0.000 0.930 290 K CB -0.206 32.260 32.500 -0.056 0.000 0.716 290 K HN 0.317 nan 8.250 nan 0.000 0.444 291 K N 1.032 121.414 120.400 -0.030 0.000 2.057 291 K HA -0.151 4.171 4.320 0.003 0.000 0.207 291 K C 1.903 178.508 176.600 0.008 0.000 1.049 291 K CA 1.237 57.529 56.287 0.008 0.000 0.931 291 K CB 0.210 32.738 32.500 0.047 0.000 0.714 291 K HN 0.050 nan 8.250 nan 0.000 0.440 292 E N 0.675 120.883 120.200 0.014 0.000 2.077 292 E HA -0.176 4.175 4.350 0.003 0.000 0.193 292 E C 1.931 178.519 176.600 -0.019 0.000 0.989 292 E CA 1.055 57.478 56.400 0.038 0.000 0.800 292 E CB -0.076 29.697 29.700 0.123 0.000 0.746 292 E HN 0.390 nan 8.360 nan 0.000 0.452 293 L N -0.366 120.799 121.223 -0.096 0.000 2.554 293 L HA 0.104 4.446 4.340 0.003 0.000 0.226 293 L C 1.228 178.050 176.870 -0.080 0.000 1.137 293 L CA 0.462 55.169 54.840 -0.222 0.000 0.863 293 L CB -0.262 41.490 42.059 -0.512 0.000 0.985 293 L HN 0.196 nan 8.230 nan 0.000 0.451 294 G N 0.227 109.006 108.800 -0.034 0.000 2.182 294 G HA2 -0.252 3.710 3.960 0.003 0.000 0.248 294 G HA3 -0.252 3.710 3.960 0.003 0.000 0.248 294 G C 0.538 175.443 174.900 0.008 0.000 1.042 294 G CA 0.368 45.470 45.100 0.003 0.000 0.775 294 G HN 0.335 nan 8.290 nan 0.000 0.501 295 L N -1.963 119.253 121.223 -0.011 0.000 2.362 295 L HA 0.762 5.103 4.340 0.003 0.000 0.204 295 L C 1.633 178.507 176.870 0.007 0.000 1.060 295 L CA 1.638 56.479 54.840 0.002 0.000 0.827 295 L CB -0.284 41.767 42.059 -0.013 0.000 1.027 295 L HN 0.820 nan 8.230 nan 0.000 0.474 296 M N 0.000 119.601 119.600 0.001 0.000 2.572 296 M HA 0.000 4.482 4.480 0.003 0.000 0.227 296 M CA 0.000 55.306 55.300 0.010 0.000 0.988 296 M CB 0.000 32.608 32.600 0.013 0.000 1.302 296 M HN 0.000 nan 8.290 nan 0.000 0.411