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 1jku_1_F DATA FIRST_RESID 1 DATA SEQUENCE MFKHTRKLQY NAKPDRSDPI MARRLQESLG GQWGETTGMM SYLSQGWAST DATA SEQUENCE GAEKYKDLLL DTGTEEMAHV EMISTMIGYL LEDAPFGPED LKRDPSLATT DATA SEQUENCE MAGMDPEHSL VHGLNASLNN PNGAAWNAGY VTSSGNLVAD MRFNVVRESE DATA SEQUENCE ARLQVSRLYS MTEDEGVRDM LKFLLARETQ HQLQFMKAQE ELEEKYGIIV DATA SEQUENCE PGDMKEIEHS EFSHVLMNFS DGDGSKAFEG QVAKDGEKFT YQENPEAMGG DATA SEQUENCE IPHIKPGDPR LHNHQG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.127 176.300 -0.289 0.000 1.140 1 M CA 0.000 55.232 55.300 -0.113 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 F N 1.250 121.255 119.950 0.090 0.000 2.579 2 F HA 0.718 5.256 4.527 0.017 0.000 0.324 2 F C -0.453 175.397 175.800 0.084 0.000 1.058 2 F CA -0.580 57.477 58.000 0.095 0.000 0.944 2 F CB 2.104 41.168 39.000 0.106 0.000 1.245 2 F HN 0.294 nan 8.300 nan 0.000 0.477 3 K N 0.021 120.597 120.400 0.293 0.000 2.435 3 K HA 0.458 4.787 4.320 0.016 0.000 0.251 3 K C -1.827 174.920 176.600 0.245 0.000 0.954 3 K CA -1.069 55.344 56.287 0.210 0.000 0.820 3 K CB 2.725 35.303 32.500 0.129 0.000 1.292 3 K HN 0.689 nan 8.250 nan 0.000 0.436 4 H N -0.348 118.776 119.070 0.090 0.000 2.690 4 H HA 0.371 4.936 4.556 0.015 0.000 0.368 4 H C -1.511 173.849 175.328 0.053 0.000 1.150 4 H CA -0.268 55.823 56.048 0.071 0.000 1.174 4 H CB 2.185 31.977 29.762 0.051 0.000 1.684 4 H HN 0.478 nan 8.280 nan 0.000 0.538 5 T N 3.219 117.431 114.554 -0.571 0.000 2.856 5 T HA 0.287 4.647 4.350 0.016 0.000 0.283 5 T C 0.940 175.200 174.700 -0.734 0.000 1.008 5 T CA -0.745 61.078 62.100 -0.462 0.000 0.997 5 T CB 0.871 69.624 68.868 -0.192 0.000 0.992 5 T HN 0.741 nan 8.240 nan 0.000 0.454 6 R N 1.678 121.965 120.500 -0.355 0.000 2.237 6 R HA 0.027 4.377 4.340 0.016 0.000 0.219 6 R C 0.074 176.317 176.300 -0.094 0.000 1.080 6 R CA 0.599 56.610 56.100 -0.148 0.000 0.995 6 R CB -0.057 30.237 30.300 -0.010 0.000 0.875 6 R HN 0.389 nan 8.270 nan 0.000 0.462 7 K N 1.200 121.533 120.400 -0.112 0.000 2.368 7 K HA 0.151 4.480 4.320 0.016 0.000 0.282 7 K C 0.055 176.631 176.600 -0.039 0.000 1.035 7 K CA 0.070 56.321 56.287 -0.059 0.000 0.973 7 K CB 0.428 32.895 32.500 -0.054 0.000 0.957 7 K HN -0.029 nan 8.250 nan 0.000 0.474 8 L N 2.794 124.010 121.223 -0.012 0.000 2.452 8 L HA 0.052 4.402 4.340 0.016 0.000 0.267 8 L C 1.976 178.852 176.870 0.010 0.000 1.188 8 L CA -0.046 54.804 54.840 0.017 0.000 0.821 8 L CB 0.581 42.650 42.059 0.016 0.000 1.102 8 L HN 0.744 nan 8.230 nan 0.000 0.470 9 Q N 1.661 121.500 119.800 0.066 0.000 2.096 9 Q HA -0.170 4.180 4.340 0.016 0.000 0.204 9 Q C -0.564 175.419 176.000 -0.028 0.000 0.982 9 Q CA 1.694 57.546 55.803 0.082 0.000 0.850 9 Q CB 0.274 29.150 28.738 0.229 0.000 0.901 9 Q HN 0.580 nan 8.270 nan 0.000 0.422 10 Y N -0.572 119.559 120.300 -0.282 0.000 2.638 10 Y HA 0.290 4.846 4.550 0.011 0.000 0.335 10 Y C -1.136 174.605 175.900 -0.266 0.000 1.155 10 Y CA -1.493 56.309 58.100 -0.497 0.000 1.046 10 Y CB 1.077 38.730 38.460 -1.346 0.000 1.303 10 Y HN -0.014 nan 8.280 nan 0.000 0.460 11 N N 1.975 120.119 118.700 -0.926 0.000 2.356 11 N HA 0.284 5.033 4.740 0.016 0.000 0.252 11 N C -0.521 174.917 175.510 -0.119 0.000 1.241 11 N CA 1.164 53.933 53.050 -0.467 0.000 0.861 11 N CB 0.957 39.111 38.487 -0.556 0.000 1.075 11 N HN 0.688 nan 8.380 nan 0.000 0.461 12 A N 1.916 124.706 122.820 -0.050 0.000 2.843 12 A HA 0.137 4.466 4.320 0.016 0.000 0.248 12 A C 0.120 177.719 177.584 0.024 0.000 0.904 12 A CA -0.483 51.582 52.037 0.047 0.000 1.091 12 A CB 0.138 19.206 19.000 0.113 0.000 1.208 12 A HN 0.557 nan 8.150 nan 0.000 0.476 13 K N 1.672 121.980 120.400 -0.154 0.000 2.376 13 K HA 0.614 4.943 4.320 0.016 0.000 0.257 13 K C -3.093 173.324 176.600 -0.305 0.000 0.939 13 K CA -1.948 54.061 56.287 -0.464 0.000 0.809 13 K CB 2.453 34.577 32.500 -0.628 0.000 1.121 13 K HN 0.179 nan 8.250 nan 0.000 0.425 14 P HA 0.197 nan 4.420 nan 0.000 0.278 14 P C -0.472 176.736 177.300 -0.154 0.000 1.258 14 P CA -0.319 62.697 63.100 -0.140 0.000 0.811 14 P CB 0.920 32.577 31.700 -0.071 0.000 1.063 15 D N -0.051 120.291 120.400 -0.097 0.000 2.183 15 D HA -0.039 4.611 4.640 0.016 0.000 0.203 15 D C 0.833 177.095 176.300 -0.063 0.000 0.969 15 D CA 1.384 55.335 54.000 -0.081 0.000 0.842 15 D CB 0.349 41.114 40.800 -0.058 0.000 0.957 15 D HN 0.481 nan 8.370 nan 0.000 0.484 16 R N -0.792 119.680 120.500 -0.047 0.000 2.795 16 R HA 0.504 4.853 4.340 0.016 0.000 0.268 16 R C -0.462 175.835 176.300 -0.006 0.000 1.041 16 R CA -0.807 55.279 56.100 -0.023 0.000 0.927 16 R CB 0.943 31.234 30.300 -0.015 0.000 1.235 16 R HN -0.098 nan 8.270 nan 0.000 0.463 17 S N -0.093 115.614 115.700 0.012 0.000 2.617 17 S HA 0.343 4.823 4.470 0.016 0.000 0.269 17 S C -0.346 174.266 174.600 0.020 0.000 1.292 17 S CA -0.380 57.837 58.200 0.027 0.000 1.010 17 S CB 0.989 64.212 63.200 0.038 0.000 0.944 17 S HN 0.652 nan 8.310 nan 0.000 0.536 18 D N 1.005 121.419 120.400 0.025 0.000 2.296 18 D HA 0.299 4.949 4.640 0.016 0.000 0.224 18 D C -2.582 173.736 176.300 0.030 0.000 1.324 18 D CA -1.408 52.606 54.000 0.024 0.000 0.940 18 D CB 1.531 42.340 40.800 0.016 0.000 1.492 18 D HN 0.233 nan 8.370 nan 0.000 0.531 19 P HA 0.056 nan 4.420 nan 0.000 0.233 19 P C 1.627 178.973 177.300 0.077 0.000 1.167 19 P CA 0.127 63.257 63.100 0.050 0.000 0.770 19 P CB 0.593 32.334 31.700 0.069 0.000 0.837 20 I N -1.243 119.364 120.570 0.063 0.000 2.400 20 I HA -0.066 4.113 4.170 0.016 0.000 0.248 20 I C 2.208 178.363 176.117 0.064 0.000 1.109 20 I CA 1.195 62.535 61.300 0.066 0.000 1.425 20 I CB -1.127 36.902 38.000 0.048 0.000 1.094 20 I HN 0.012 nan 8.210 nan 0.000 0.425 21 M N 1.626 121.255 119.600 0.048 0.000 2.159 21 M HA -0.094 4.396 4.480 0.016 0.000 0.263 21 M C 2.305 178.641 176.300 0.059 0.000 1.063 21 M CA 1.931 57.258 55.300 0.044 0.000 1.110 21 M CB -0.573 32.043 32.600 0.027 0.000 1.374 21 M HN 0.186 nan 8.290 nan 0.000 0.411 22 A N -0.006 122.848 122.820 0.057 0.000 1.908 22 A HA -0.251 4.078 4.320 0.016 0.000 0.218 22 A C 2.348 180.022 177.584 0.151 0.000 1.181 22 A CA 2.205 54.273 52.037 0.052 0.000 0.627 22 A CB -0.868 18.107 19.000 -0.042 0.000 0.818 22 A HN 0.622 nan 8.150 nan 0.000 0.445 23 R N -0.511 120.110 120.500 0.201 0.000 2.096 23 R HA -0.108 4.242 4.340 0.016 0.000 0.235 23 R C 2.366 178.740 176.300 0.123 0.000 1.127 23 R CA 1.461 57.691 56.100 0.216 0.000 0.968 23 R CB -0.223 30.167 30.300 0.150 0.000 0.861 23 R HN 0.551 nan 8.270 nan 0.000 0.440 24 R N 0.148 120.704 120.500 0.094 0.000 2.075 24 R HA -0.068 4.281 4.340 0.016 0.000 0.232 24 R C 2.312 178.659 176.300 0.078 0.000 1.126 24 R CA 1.229 57.374 56.100 0.074 0.000 0.963 24 R CB -0.322 30.014 30.300 0.060 0.000 0.858 24 R HN 0.265 nan 8.270 nan 0.000 0.435 25 L N 1.101 122.374 121.223 0.082 0.000 2.362 25 L HA -0.146 4.204 4.340 0.016 0.000 0.219 25 L C 2.250 179.172 176.870 0.086 0.000 1.134 25 L CA 0.666 55.554 54.840 0.079 0.000 0.807 25 L CB -0.259 41.843 42.059 0.072 0.000 0.927 25 L HN 0.212 nan 8.230 nan 0.000 0.447 26 Q N -0.184 119.676 119.800 0.100 0.000 2.297 26 Q HA -0.258 4.091 4.340 0.016 0.000 0.208 26 Q C 1.893 177.946 176.000 0.088 0.000 0.981 26 Q CA 1.207 57.067 55.803 0.096 0.000 0.876 26 Q CB -0.022 28.773 28.738 0.095 0.000 0.921 26 Q HN 0.464 nan 8.270 nan 0.000 0.446 27 E N 0.452 120.702 120.200 0.084 0.000 2.085 27 E HA -0.106 4.253 4.350 0.016 0.000 0.194 27 E C 1.747 178.404 176.600 0.095 0.000 0.994 27 E CA 1.523 57.974 56.400 0.085 0.000 0.801 27 E CB -0.050 29.697 29.700 0.078 0.000 0.743 27 E HN 0.136 nan 8.360 nan 0.000 0.453 28 S N -0.442 115.313 115.700 0.092 0.000 2.481 28 S HA -0.023 4.457 4.470 0.016 0.000 0.231 28 S C 1.490 176.142 174.600 0.088 0.000 0.996 28 S CA 0.653 58.911 58.200 0.097 0.000 0.942 28 S CB -0.072 63.182 63.200 0.091 0.000 0.768 28 S HN 0.250 nan 8.310 nan 0.000 0.520 29 L N 1.052 122.320 121.223 0.075 0.000 2.189 29 L HA 0.407 4.757 4.340 0.016 0.000 0.199 29 L C 1.809 178.702 176.870 0.039 0.000 1.074 29 L CA 1.644 56.508 54.840 0.039 0.000 0.783 29 L CB -0.833 41.243 42.059 0.029 0.000 0.955 29 L HN 0.246 nan 8.230 nan 0.000 0.460 30 G N -0.857 108.012 108.800 0.114 0.000 3.324 30 G HA2 0.357 4.326 3.960 0.016 0.000 0.251 30 G HA3 0.357 4.326 3.960 0.016 0.000 0.251 30 G C 0.574 175.700 174.900 0.376 0.000 1.072 30 G CA 0.276 45.522 45.100 0.243 0.000 0.787 30 G HN 0.567 nan 8.290 nan 0.000 0.537 31 G N -0.771 108.162 108.800 0.222 0.000 2.562 31 G HA2 0.305 4.274 3.960 0.016 0.000 0.275 31 G HA3 0.305 4.274 3.960 0.016 0.000 0.275 31 G C 0.783 175.578 174.900 -0.175 0.000 1.196 31 G CA -0.089 45.061 45.100 0.082 0.000 0.908 31 G HN 0.201 nan 8.290 nan 0.000 0.524 32 Q N -0.602 118.777 119.800 -0.701 0.000 2.096 32 Q HA -0.172 4.178 4.340 0.016 0.000 0.208 32 Q C 1.182 176.637 176.000 -0.909 0.000 0.993 32 Q CA 1.981 56.865 55.803 -1.531 0.000 0.862 32 Q CB -0.111 27.929 28.738 -1.164 0.000 0.915 32 Q HN 0.717 nan 8.270 nan 0.000 0.416 33 W N 0.016 121.194 121.300 -0.204 0.000 2.966 33 W HA 0.385 5.051 4.660 0.010 0.000 0.406 33 W C 0.715 177.230 176.519 -0.007 0.000 1.027 33 W CA -0.519 56.775 57.345 -0.085 0.000 1.930 33 W CB 0.348 29.758 29.460 -0.082 0.000 1.144 33 W HN 0.160 nan 8.180 nan 0.000 0.626 34 G N 0.453 109.363 108.800 0.183 0.000 2.588 34 G HA2 -0.002 3.967 3.960 0.016 0.000 0.278 34 G HA3 -0.002 3.967 3.960 0.016 0.000 0.278 34 G C 0.868 175.854 174.900 0.143 0.000 1.307 34 G CA -0.237 44.961 45.100 0.163 0.000 1.016 34 G HN 0.024 nan 8.290 nan 0.000 0.503 35 E N -0.555 119.707 120.200 0.102 0.000 2.204 35 E HA -0.082 4.278 4.350 0.016 0.000 0.194 35 E C 2.640 179.219 176.600 -0.036 0.000 0.989 35 E CA 1.209 57.655 56.400 0.077 0.000 0.824 35 E CB -0.472 29.299 29.700 0.118 0.000 0.756 35 E HN 0.419 nan 8.360 nan 0.000 0.477 36 T N 0.771 115.246 114.554 -0.130 0.000 2.821 36 T HA -0.080 4.280 4.350 0.016 0.000 0.267 36 T C 1.950 176.528 174.700 -0.204 0.000 1.046 36 T CA 1.573 63.439 62.100 -0.390 0.000 1.139 36 T CB -0.269 68.044 68.868 -0.925 0.000 0.871 36 T HN 0.161 nan 8.240 nan 0.000 0.454 37 T N 1.189 115.851 114.554 0.180 0.000 2.746 37 T HA -0.041 4.318 4.350 0.016 0.000 0.267 37 T C 2.248 176.994 174.700 0.076 0.000 1.039 37 T CA 1.321 63.666 62.100 0.408 0.000 1.142 37 T CB -0.804 68.298 68.868 0.390 0.000 0.866 37 T HN 0.514 nan 8.240 nan 0.000 0.444 38 G N 1.377 110.127 108.800 -0.084 0.000 2.433 38 G HA2 -0.249 3.721 3.960 0.016 0.000 0.216 38 G HA3 -0.249 3.721 3.960 0.016 0.000 0.216 38 G C 1.568 176.047 174.900 -0.701 0.000 1.186 38 G CA 1.064 45.847 45.100 -0.528 0.000 0.779 38 G HN 0.471 nan 8.290 nan 0.000 0.543 39 M N -0.189 119.224 119.600 -0.311 0.000 2.065 39 M HA -0.090 4.399 4.480 0.016 0.000 0.259 39 M C 2.485 178.664 176.300 -0.201 0.000 1.069 39 M CA 1.813 56.981 55.300 -0.220 0.000 1.110 39 M CB -0.173 32.319 32.600 -0.179 0.000 1.328 39 M HN 0.139 nan 8.290 nan 0.000 0.405 40 M N -0.219 119.295 119.600 -0.143 0.000 2.175 40 M HA -0.089 4.401 4.480 0.016 0.000 0.264 40 M C 2.239 178.527 176.300 -0.020 0.000 1.063 40 M CA 1.376 56.654 55.300 -0.035 0.000 1.119 40 M CB -1.392 31.272 32.600 0.107 0.000 1.377 40 M HN 0.327 nan 8.290 nan 0.000 0.415 41 S N 0.092 115.763 115.700 -0.047 0.000 2.355 41 S HA -0.113 4.366 4.470 0.016 0.000 0.222 41 S C 1.859 176.496 174.600 0.062 0.000 1.031 41 S CA 1.085 59.289 58.200 0.007 0.000 0.993 41 S CB -0.402 62.880 63.200 0.137 0.000 0.859 41 S HN 0.360 nan 8.310 nan 0.000 0.453 42 Y N 1.798 122.100 120.300 0.004 0.000 2.242 42 Y HA 0.089 4.648 4.550 0.016 0.000 0.291 42 Y C 2.131 177.930 175.900 -0.168 0.000 1.137 42 Y CA -0.233 57.836 58.100 -0.051 0.000 1.181 42 Y CB -1.207 37.251 38.460 -0.003 0.000 0.989 42 Y HN 0.165 nan 8.280 nan 0.000 0.527 43 L N -1.090 120.043 121.223 -0.150 0.000 2.027 43 L HA -0.209 4.141 4.340 0.016 0.000 0.206 43 L C 2.471 178.938 176.870 -0.671 0.000 1.074 43 L CA 1.470 55.942 54.840 -0.612 0.000 0.745 43 L CB -0.746 40.840 42.059 -0.788 0.000 0.898 43 L HN 0.100 nan 8.230 nan 0.000 0.433 44 S N -0.482 115.079 115.700 -0.231 0.000 2.359 44 S HA -0.265 4.215 4.470 0.016 0.000 0.224 44 S C 1.939 176.577 174.600 0.063 0.000 1.035 44 S CA 1.458 59.692 58.200 0.058 0.000 1.018 44 S CB -0.248 63.008 63.200 0.093 0.000 0.876 44 S HN 0.439 nan 8.310 nan 0.000 0.448 45 Q N 0.204 120.015 119.800 0.019 0.000 2.084 45 Q HA -0.063 4.286 4.340 0.016 0.000 0.202 45 Q C 2.515 178.540 176.000 0.041 0.000 0.978 45 Q CA 1.342 57.167 55.803 0.037 0.000 0.844 45 Q CB -0.548 28.214 28.738 0.040 0.000 0.898 45 Q HN 0.627 nan 8.270 nan 0.000 0.426 46 G N 0.091 108.877 108.800 -0.024 0.000 2.418 46 G HA2 -0.217 3.753 3.960 0.016 0.000 0.217 46 G HA3 -0.217 3.753 3.960 0.016 0.000 0.217 46 G C 0.737 175.691 174.900 0.090 0.000 1.158 46 G CA 0.471 45.562 45.100 -0.015 0.000 0.771 46 G HN 0.309 nan 8.290 nan 0.000 0.545 47 W N 0.951 122.300 121.300 0.082 0.000 2.425 47 W HA 0.203 4.873 4.660 0.017 0.000 0.277 47 W C 2.727 179.275 176.519 0.048 0.000 1.231 47 W CA 0.589 57.972 57.345 0.063 0.000 1.248 47 W CB -0.769 28.732 29.460 0.068 0.000 1.117 47 W HN 0.322 nan 8.180 nan 0.000 0.568 48 A N -0.397 122.571 122.820 0.247 0.000 2.123 48 A HA 0.009 4.339 4.320 0.016 0.000 0.214 48 A C 1.400 179.051 177.584 0.112 0.000 1.152 48 A CA 0.562 52.691 52.037 0.153 0.000 0.728 48 A CB -0.530 18.535 19.000 0.108 0.000 0.814 48 A HN -0.015 nan 8.150 nan 0.000 0.464 49 S N 0.284 116.054 115.700 0.117 0.000 2.548 49 S HA 0.300 4.780 4.470 0.016 0.000 0.277 49 S C 1.111 175.768 174.600 0.094 0.000 1.315 49 S CA 0.392 58.650 58.200 0.097 0.000 1.050 49 S CB 0.530 63.794 63.200 0.107 0.000 0.918 49 S HN 0.591 nan 8.310 nan 0.000 0.497 50 T N 1.673 116.275 114.554 0.080 0.000 3.132 50 T HA 0.426 4.785 4.350 0.016 0.000 0.274 50 T C 0.784 175.530 174.700 0.077 0.000 1.011 50 T CA -0.034 62.108 62.100 0.071 0.000 0.899 50 T CB 0.161 69.063 68.868 0.056 0.000 1.089 50 T HN 0.583 nan 8.240 nan 0.000 0.543 51 G N 1.228 110.086 108.800 0.097 0.000 2.641 51 G HA2 0.628 4.598 3.960 0.016 0.000 0.239 51 G HA3 0.628 4.598 3.960 0.016 0.000 0.239 51 G C 0.062 175.029 174.900 0.112 0.000 1.402 51 G CA -0.631 44.542 45.100 0.121 0.000 1.046 51 G HN 0.609 nan 8.290 nan 0.000 0.565 52 A N -0.399 122.505 122.820 0.139 0.000 2.566 52 A HA 0.232 4.561 4.320 0.016 0.000 0.245 52 A C 1.463 179.039 177.584 -0.012 0.000 1.056 52 A CA 0.213 52.277 52.037 0.045 0.000 0.757 52 A CB 0.112 19.119 19.000 0.013 0.000 0.979 52 A HN 0.564 nan 8.150 nan 0.000 0.508 53 E N 2.018 122.194 120.200 -0.041 0.000 2.160 53 E HA -0.208 4.151 4.350 0.016 0.000 0.195 53 E C 1.809 178.348 176.600 -0.102 0.000 0.991 53 E CA 1.515 57.891 56.400 -0.041 0.000 0.810 53 E CB -0.104 29.576 29.700 -0.033 0.000 0.742 53 E HN 0.860 nan 8.360 nan 0.000 0.466 54 K N -0.070 120.182 120.400 -0.247 0.000 2.103 54 K HA -0.188 4.142 4.320 0.016 0.000 0.207 54 K C 1.705 178.138 176.600 -0.279 0.000 1.048 54 K CA 1.340 57.424 56.287 -0.338 0.000 0.930 54 K CB -0.073 32.104 32.500 -0.539 0.000 0.716 54 K HN 0.114 nan 8.250 nan 0.000 0.444 55 Y N 0.462 120.792 120.300 0.049 0.000 2.397 55 Y HA 0.073 4.632 4.550 0.016 0.000 0.292 55 Y C 2.247 178.178 175.900 0.051 0.000 1.115 55 Y CA 0.612 58.747 58.100 0.059 0.000 1.208 55 Y CB -0.311 38.190 38.460 0.067 0.000 1.046 55 Y HN 0.014 nan 8.280 nan 0.000 0.552 56 K N 0.725 121.218 120.400 0.155 0.000 2.026 56 K HA -0.227 4.102 4.320 0.016 0.000 0.208 56 K C 1.702 178.345 176.600 0.073 0.000 1.048 56 K CA 2.060 58.412 56.287 0.109 0.000 0.929 56 K CB -0.273 32.281 32.500 0.090 0.000 0.713 56 K HN 0.231 nan 8.250 nan 0.000 0.439 57 D N 0.259 120.687 120.400 0.046 0.000 2.144 57 D HA -0.175 4.475 4.640 0.016 0.000 0.200 57 D C 1.964 178.286 176.300 0.035 0.000 0.978 57 D CA 0.727 54.744 54.000 0.030 0.000 0.833 57 D CB -0.001 40.804 40.800 0.007 0.000 0.961 57 D HN 0.202 nan 8.370 nan 0.000 0.470 58 L N 0.077 121.332 121.223 0.054 0.000 2.042 58 L HA -0.103 4.246 4.340 0.016 0.000 0.210 58 L C 2.125 179.038 176.870 0.072 0.000 1.076 58 L CA 1.498 56.374 54.840 0.060 0.000 0.749 58 L CB -0.425 41.701 42.059 0.112 0.000 0.893 58 L HN 0.172 nan 8.230 nan 0.000 0.432 59 L N -1.354 119.930 121.223 0.102 0.000 2.017 59 L HA -0.235 4.115 4.340 0.016 0.000 0.208 59 L C 2.461 179.358 176.870 0.046 0.000 1.073 59 L CA 1.323 56.210 54.840 0.079 0.000 0.745 59 L CB -0.556 41.541 42.059 0.063 0.000 0.894 59 L HN 0.286 nan 8.230 nan 0.000 0.432 60 L N -0.757 120.475 121.223 0.015 0.000 2.093 60 L HA -0.190 4.160 4.340 0.016 0.000 0.208 60 L C 2.217 179.107 176.870 0.034 0.000 1.085 60 L CA 0.826 55.661 54.840 -0.008 0.000 0.755 60 L CB -0.600 41.454 42.059 -0.009 0.000 0.904 60 L HN 0.278 nan 8.230 nan 0.000 0.435 61 D N -0.331 120.087 120.400 0.030 0.000 2.084 61 D HA -0.147 4.502 4.640 0.016 0.000 0.194 61 D C 2.179 178.497 176.300 0.030 0.000 0.990 61 D CA 1.849 55.868 54.000 0.032 0.000 0.826 61 D CB -0.209 40.600 40.800 0.014 0.000 0.971 61 D HN 0.241 nan 8.370 nan 0.000 0.453 62 T N -0.075 114.476 114.554 -0.006 0.000 2.777 62 T HA -0.062 4.298 4.350 0.016 0.000 0.266 62 T C 2.008 176.776 174.700 0.114 0.000 1.040 62 T CA 1.382 63.447 62.100 -0.058 0.000 1.141 62 T CB -0.661 68.074 68.868 -0.221 0.000 0.868 62 T HN 0.238 nan 8.240 nan 0.000 0.444 63 G N 1.232 110.152 108.800 0.200 0.000 2.442 63 G HA2 -0.223 3.747 3.960 0.016 0.000 0.219 63 G HA3 -0.223 3.747 3.960 0.016 0.000 0.219 63 G C 1.687 176.633 174.900 0.077 0.000 1.141 63 G CA 1.440 46.642 45.100 0.170 0.000 0.763 63 G HN 0.461 nan 8.290 nan 0.000 0.554 64 T N 0.135 114.755 114.554 0.110 0.000 2.857 64 T HA -0.037 4.322 4.350 0.016 0.000 0.266 64 T C 2.089 176.828 174.700 0.065 0.000 1.048 64 T CA 1.335 63.526 62.100 0.151 0.000 1.139 64 T CB -0.084 68.924 68.868 0.233 0.000 0.874 64 T HN 0.536 nan 8.240 nan 0.000 0.455 65 E N 0.863 121.080 120.200 0.028 0.000 2.110 65 E HA -0.188 4.172 4.350 0.016 0.000 0.193 65 E C 1.968 178.413 176.600 -0.260 0.000 0.988 65 E CA 0.955 57.319 56.400 -0.061 0.000 0.804 65 E CB 0.081 29.775 29.700 -0.011 0.000 0.745 65 E HN 0.351 nan 8.360 nan 0.000 0.458 66 E N 0.072 120.178 120.200 -0.156 0.000 2.268 66 E HA -0.169 4.191 4.350 0.016 0.000 0.195 66 E C 2.010 178.557 176.600 -0.089 0.000 0.995 66 E CA 0.857 57.162 56.400 -0.159 0.000 0.836 66 E CB -0.179 29.512 29.700 -0.014 0.000 0.763 66 E HN 0.514 nan 8.360 nan 0.000 0.491 67 M N 0.251 119.811 119.600 -0.067 0.000 2.213 67 M HA -0.083 4.407 4.480 0.016 0.000 0.263 67 M C 2.363 178.673 176.300 0.017 0.000 1.062 67 M CA 1.470 56.741 55.300 -0.048 0.000 1.105 67 M CB -0.294 32.264 32.600 -0.070 0.000 1.385 67 M HN 0.036 nan 8.290 nan 0.000 0.417 68 A N -0.298 122.540 122.820 0.031 0.000 1.969 68 A HA -0.147 4.183 4.320 0.016 0.000 0.218 68 A C 1.679 179.420 177.584 0.261 0.000 1.169 68 A CA 1.346 53.465 52.037 0.136 0.000 0.635 68 A CB -1.109 17.989 19.000 0.163 0.000 0.810 68 A HN 0.581 nan 8.150 nan 0.000 0.445 69 H N -1.278 117.877 119.070 0.141 0.000 2.363 69 H HA -0.055 4.513 4.556 0.019 0.000 0.301 69 H C 2.115 177.497 175.328 0.090 0.000 1.074 69 H CA 0.814 56.948 56.048 0.144 0.000 1.354 69 H CB 0.028 29.887 29.762 0.163 0.000 1.397 69 H HN 0.283 nan 8.280 nan 0.000 0.516 70 V N 1.258 121.267 119.914 0.158 0.000 2.282 70 V HA -0.306 3.823 4.120 0.016 0.000 0.249 70 V C 2.388 178.518 176.094 0.059 0.000 1.057 70 V CA 2.250 64.585 62.300 0.060 0.000 1.032 70 V CB -0.462 31.345 31.823 -0.027 0.000 0.645 70 V HN 0.499 nan 8.190 nan 0.000 0.447 71 E N -0.496 119.749 120.200 0.076 0.000 2.077 71 E HA -0.258 4.102 4.350 0.016 0.000 0.193 71 E C 2.257 178.911 176.600 0.091 0.000 0.989 71 E CA 1.722 58.166 56.400 0.074 0.000 0.800 71 E CB -0.165 29.600 29.700 0.109 0.000 0.746 71 E HN 0.567 nan 8.360 nan 0.000 0.452 72 M N 0.266 119.945 119.600 0.132 0.000 2.080 72 M HA -0.189 4.300 4.480 0.016 0.000 0.260 72 M C 2.178 178.545 176.300 0.111 0.000 1.068 72 M CA 1.143 56.521 55.300 0.131 0.000 1.109 72 M CB -0.169 32.530 32.600 0.165 0.000 1.342 72 M HN 0.222 nan 8.290 nan 0.000 0.405 73 I N -0.313 120.320 120.570 0.105 0.000 2.252 73 I HA -0.198 3.981 4.170 0.016 0.000 0.245 73 I C 2.445 178.596 176.117 0.057 0.000 1.102 73 I CA 1.400 62.751 61.300 0.084 0.000 1.385 73 I CB -1.490 36.559 38.000 0.081 0.000 1.064 73 I HN 0.228 nan 8.210 nan 0.000 0.414 74 S N 0.489 116.211 115.700 0.036 0.000 2.370 74 S HA -0.166 4.314 4.470 0.016 0.000 0.226 74 S C 2.060 176.654 174.600 -0.010 0.000 1.033 74 S CA 1.924 60.125 58.200 0.002 0.000 1.011 74 S CB -0.346 62.845 63.200 -0.015 0.000 0.852 74 S HN 0.493 nan 8.310 nan 0.000 0.457 75 T N 2.057 116.618 114.554 0.013 0.000 2.701 75 T HA -0.061 4.298 4.350 0.016 0.000 0.263 75 T C 1.872 176.608 174.700 0.061 0.000 1.040 75 T CA 1.557 63.651 62.100 -0.010 0.000 1.147 75 T CB -0.344 68.551 68.868 0.046 0.000 0.865 75 T HN 0.302 nan 8.240 nan 0.000 0.426 76 M N 1.285 120.970 119.600 0.142 0.000 2.080 76 M HA -0.028 4.461 4.480 0.016 0.000 0.260 76 M C 1.916 178.288 176.300 0.120 0.000 1.068 76 M CA 1.555 56.969 55.300 0.190 0.000 1.109 76 M CB -0.812 31.863 32.600 0.125 0.000 1.342 76 M HN 0.237 nan 8.290 nan 0.000 0.405 77 I N -0.270 120.328 120.570 0.047 0.000 2.194 77 I HA -0.261 3.919 4.170 0.016 0.000 0.246 77 I C 2.409 178.491 176.117 -0.058 0.000 1.093 77 I CA 1.496 62.788 61.300 -0.013 0.000 1.355 77 I CB -1.272 36.708 38.000 -0.033 0.000 1.046 77 I HN 0.554 nan 8.210 nan 0.000 0.413 78 G N -0.244 108.511 108.800 -0.075 0.000 2.418 78 G HA2 -0.268 3.702 3.960 0.016 0.000 0.217 78 G HA3 -0.268 3.702 3.960 0.016 0.000 0.217 78 G C 1.472 176.320 174.900 -0.087 0.000 1.158 78 G CA 0.608 45.632 45.100 -0.127 0.000 0.771 78 G HN 0.250 nan 8.290 nan 0.000 0.545 79 Y N 0.604 120.884 120.300 -0.033 0.000 2.181 79 Y HA 0.043 4.598 4.550 0.008 0.000 0.288 79 Y C 2.768 178.652 175.900 -0.027 0.000 1.146 79 Y CA 0.760 58.846 58.100 -0.024 0.000 1.164 79 Y CB -0.397 38.052 38.460 -0.018 0.000 0.982 79 Y HN 0.067 nan 8.280 nan 0.000 0.515 80 L N -0.786 120.520 121.223 0.138 0.000 2.362 80 L HA -0.179 4.170 4.340 0.016 0.000 0.219 80 L C 1.577 178.460 176.870 0.021 0.000 1.134 80 L CA 0.876 55.753 54.840 0.062 0.000 0.807 80 L CB -0.360 41.721 42.059 0.036 0.000 0.927 80 L HN 0.239 nan 8.230 nan 0.000 0.447 81 L N -0.977 120.239 121.223 -0.012 0.000 2.607 81 L HA 0.103 4.453 4.340 0.016 0.000 0.228 81 L C 0.627 177.506 176.870 0.014 0.000 1.123 81 L CA -0.211 54.609 54.840 -0.033 0.000 0.890 81 L CB -0.019 41.963 42.059 -0.128 0.000 1.103 81 L HN 0.165 nan 8.230 nan 0.000 0.468 82 E N 1.083 121.306 120.200 0.038 0.000 2.452 82 E HA -0.094 4.265 4.350 0.016 0.000 0.261 82 E C -0.055 176.581 176.600 0.060 0.000 0.987 82 E CA 0.097 56.528 56.400 0.052 0.000 0.926 82 E CB 0.302 30.048 29.700 0.077 0.000 0.934 82 E HN 0.153 nan 8.360 nan 0.000 0.452 83 D N -0.290 120.153 120.400 0.072 0.000 3.039 83 D HA -0.229 4.421 4.640 0.016 0.000 0.222 83 D C -0.126 176.228 176.300 0.091 0.000 1.179 83 D CA 1.145 55.193 54.000 0.079 0.000 0.880 83 D CB -1.471 39.359 40.800 0.051 0.000 1.115 83 D HN 0.537 nan 8.370 nan 0.000 0.416 84 A N 0.770 123.660 122.820 0.116 0.000 2.520 84 A HA 0.388 4.718 4.320 0.016 0.000 0.235 84 A C -1.713 175.976 177.584 0.175 0.000 1.065 84 A CA -0.497 51.618 52.037 0.129 0.000 0.764 84 A CB 0.214 19.292 19.000 0.129 0.000 1.002 84 A HN -0.002 nan 8.150 nan 0.000 0.502 85 P HA 0.368 nan 4.420 nan 0.000 0.279 85 P C -0.398 176.988 177.300 0.144 0.000 1.239 85 P CA 0.091 63.206 63.100 0.026 0.000 0.789 85 P CB 0.512 32.212 31.700 -0.001 0.000 0.933 86 F N -0.440 119.525 119.950 0.025 0.000 3.021 86 F HA 0.587 5.120 4.527 0.010 0.000 0.376 86 F C 0.160 175.973 175.800 0.021 0.000 1.075 86 F CA -0.297 57.720 58.000 0.028 0.000 1.073 86 F CB 0.129 39.149 39.000 0.033 0.000 1.243 86 F HN 0.437 nan 8.300 nan 0.000 0.540 87 G N 0.170 108.792 108.800 -0.297 0.000 2.687 87 G HA2 0.494 4.464 3.960 0.016 0.000 0.291 87 G HA3 0.494 4.464 3.960 0.016 0.000 0.291 87 G C -2.498 172.315 174.900 -0.145 0.000 1.420 87 G CA -1.399 43.615 45.100 -0.143 0.000 0.796 87 G HN -0.314 nan 8.290 nan 0.000 0.485 88 P HA -0.103 nan 4.420 nan 0.000 0.216 88 P C 1.613 178.862 177.300 -0.084 0.000 1.150 88 P CA 1.024 64.087 63.100 -0.061 0.000 0.843 88 P CB 0.333 32.014 31.700 -0.033 0.000 0.787 89 E N 0.044 120.175 120.200 -0.114 0.000 2.086 89 E HA -0.217 4.142 4.350 0.016 0.000 0.200 89 E C 1.682 178.209 176.600 -0.121 0.000 1.012 89 E CA 1.353 57.684 56.400 -0.114 0.000 0.812 89 E CB -0.809 28.803 29.700 -0.146 0.000 0.743 89 E HN 0.385 nan 8.360 nan 0.000 0.453 90 D N 0.220 120.514 120.400 -0.177 0.000 2.117 90 D HA -0.144 4.505 4.640 0.016 0.000 0.197 90 D C 2.185 178.434 176.300 -0.085 0.000 0.987 90 D CA 0.692 54.605 54.000 -0.145 0.000 0.829 90 D CB -0.175 40.511 40.800 -0.190 0.000 0.961 90 D HN 0.228 nan 8.370 nan 0.000 0.460 91 L N 0.689 121.868 121.223 -0.074 0.000 2.291 91 L HA -0.086 4.264 4.340 0.016 0.000 0.214 91 L C 2.528 179.376 176.870 -0.037 0.000 1.120 91 L CA 0.574 55.387 54.840 -0.044 0.000 0.799 91 L CB -0.255 41.784 42.059 -0.033 0.000 0.925 91 L HN -0.058 nan 8.230 nan 0.000 0.446 92 K N 0.937 121.310 120.400 -0.044 0.000 2.025 92 K HA -0.179 4.151 4.320 0.016 0.000 0.207 92 K C 2.214 178.796 176.600 -0.030 0.000 1.049 92 K CA 1.253 57.520 56.287 -0.034 0.000 0.933 92 K CB -0.025 32.453 32.500 -0.036 0.000 0.714 92 K HN 0.172 nan 8.250 nan 0.000 0.438 93 R N 0.176 120.654 120.500 -0.037 0.000 2.148 93 R HA -0.112 4.238 4.340 0.016 0.000 0.227 93 R C -0.385 175.901 176.300 -0.024 0.000 1.103 93 R CA 1.310 57.392 56.100 -0.030 0.000 0.983 93 R CB 0.216 30.494 30.300 -0.035 0.000 0.874 93 R HN 0.059 nan 8.270 nan 0.000 0.451 94 D N -1.755 118.630 120.400 -0.025 0.000 2.296 94 D HA 0.133 4.783 4.640 0.016 0.000 0.224 94 D C -2.343 173.947 176.300 -0.016 0.000 1.324 94 D CA -1.538 52.451 54.000 -0.018 0.000 0.940 94 D CB 1.688 42.479 40.800 -0.015 0.000 1.492 94 D HN -0.182 nan 8.370 nan 0.000 0.531 95 P HA -0.114 nan 4.420 nan 0.000 0.223 95 P C 1.369 178.665 177.300 -0.006 0.000 1.144 95 P CA 0.964 64.058 63.100 -0.010 0.000 0.783 95 P CB 0.236 31.931 31.700 -0.008 0.000 0.771 96 S N -0.822 114.876 115.700 -0.005 0.000 2.423 96 S HA -0.086 4.393 4.470 0.016 0.000 0.231 96 S C 1.799 176.400 174.600 0.002 0.000 1.014 96 S CA 0.677 58.877 58.200 -0.001 0.000 0.965 96 S CB -1.536 61.664 63.200 -0.000 0.000 0.785 96 S HN 0.103 nan 8.310 nan 0.000 0.495 97 L N 1.086 122.308 121.223 -0.002 0.000 2.447 97 L HA -0.037 4.312 4.340 0.016 0.000 0.225 97 L C 2.970 179.844 176.870 0.007 0.000 1.148 97 L CA 0.773 55.614 54.840 0.002 0.000 0.808 97 L CB -0.738 41.317 42.059 -0.008 0.000 0.928 97 L HN 0.505 nan 8.230 nan 0.000 0.448 98 A N -0.086 122.737 122.820 0.004 0.000 1.972 98 A HA -0.230 4.099 4.320 0.016 0.000 0.219 98 A C 2.484 180.077 177.584 0.016 0.000 1.169 98 A CA 2.174 54.216 52.037 0.009 0.000 0.635 98 A CB -0.711 18.292 19.000 0.006 0.000 0.810 98 A HN 0.487 nan 8.150 nan 0.000 0.446 99 T N -3.392 111.170 114.554 0.015 0.000 2.985 99 T HA -0.073 4.286 4.350 0.016 0.000 0.266 99 T C 1.797 176.512 174.700 0.024 0.000 1.076 99 T CA 2.009 64.120 62.100 0.018 0.000 1.135 99 T CB -0.638 68.239 68.868 0.015 0.000 0.890 99 T HN 0.298 nan 8.240 nan 0.000 0.480 100 T N 1.845 116.414 114.554 0.025 0.000 2.708 100 T HA 0.065 4.424 4.350 0.016 0.000 0.266 100 T C 1.930 176.657 174.700 0.045 0.000 1.037 100 T CA 1.524 63.644 62.100 0.034 0.000 1.146 100 T CB -0.405 68.482 68.868 0.032 0.000 0.865 100 T HN 0.310 nan 8.240 nan 0.000 0.435 101 M N 0.687 120.313 119.600 0.044 0.000 2.149 101 M HA -0.108 4.382 4.480 0.016 0.000 0.261 101 M C 2.625 178.957 176.300 0.054 0.000 1.064 101 M CA 1.500 56.834 55.300 0.058 0.000 1.102 101 M CB -0.342 32.288 32.600 0.051 0.000 1.369 101 M HN 0.332 nan 8.290 nan 0.000 0.408 102 A N -0.295 122.549 122.820 0.040 0.000 1.972 102 A HA -0.075 4.254 4.320 0.016 0.000 0.219 102 A C 2.126 179.733 177.584 0.038 0.000 1.169 102 A CA 1.843 53.902 52.037 0.035 0.000 0.635 102 A CB -1.160 17.856 19.000 0.027 0.000 0.810 102 A HN 0.592 nan 8.150 nan 0.000 0.446 103 G N -1.628 107.197 108.800 0.041 0.000 2.939 103 G HA2 0.328 4.298 3.960 0.016 0.000 0.210 103 G HA3 0.328 4.298 3.960 0.016 0.000 0.210 103 G C 0.651 175.584 174.900 0.056 0.000 1.160 103 G CA -0.241 44.885 45.100 0.043 0.000 0.770 103 G HN 0.440 nan 8.290 nan 0.000 0.543 104 M N 0.589 120.231 119.600 0.070 0.000 2.202 104 M HA 0.214 4.703 4.480 0.016 0.000 0.316 104 M C -0.270 176.073 176.300 0.071 0.000 1.138 104 M CA -0.579 54.781 55.300 0.099 0.000 1.151 104 M CB 0.869 33.545 32.600 0.128 0.000 1.422 104 M HN -0.106 nan 8.290 nan 0.000 0.471 105 D N 1.793 122.229 120.400 0.061 0.000 2.325 105 D HA 0.169 4.818 4.640 0.016 0.000 0.251 105 D C -1.903 174.402 176.300 0.008 0.000 1.196 105 D CA -1.943 52.029 54.000 -0.047 0.000 0.866 105 D CB 1.128 41.750 40.800 -0.298 0.000 1.101 105 D HN 0.168 nan 8.370 nan 0.000 0.476 106 P HA -0.073 nan 4.420 nan 0.000 0.222 106 P C 0.657 177.981 177.300 0.040 0.000 1.147 106 P CA 0.874 64.001 63.100 0.045 0.000 0.790 106 P CB 0.325 32.043 31.700 0.031 0.000 0.780 107 E N -1.687 118.523 120.200 0.016 0.000 2.358 107 E HA -0.135 4.224 4.350 0.016 0.000 0.195 107 E C 1.693 178.389 176.600 0.161 0.000 1.010 107 E CA 0.316 56.743 56.400 0.045 0.000 0.856 107 E CB -0.467 29.261 29.700 0.046 0.000 0.795 107 E HN 0.523 nan 8.360 nan 0.000 0.504 108 H N 0.271 119.414 119.070 0.121 0.000 2.352 108 H HA -0.130 4.430 4.556 0.007 0.000 0.299 108 H C 2.619 177.980 175.328 0.055 0.000 1.097 108 H CA 1.673 57.791 56.048 0.116 0.000 1.311 108 H CB 0.265 30.065 29.762 0.064 0.000 1.377 108 H HN 0.143 nan 8.280 nan 0.000 0.504 109 S N 0.186 115.959 115.700 0.121 0.000 2.356 109 S HA -0.092 4.387 4.470 0.016 0.000 0.219 109 S C 2.103 176.627 174.600 -0.126 0.000 1.036 109 S CA 0.637 58.789 58.200 -0.079 0.000 0.965 109 S CB -0.484 62.629 63.200 -0.144 0.000 0.864 109 S HN 0.227 nan 8.310 nan 0.000 0.471 110 L N 1.741 122.924 121.223 -0.067 0.000 2.056 110 L HA 0.135 4.485 4.340 0.016 0.000 0.207 110 L C 2.297 179.097 176.870 -0.117 0.000 1.078 110 L CA 1.561 56.351 54.840 -0.084 0.000 0.749 110 L CB -0.497 41.538 42.059 -0.041 0.000 0.901 110 L HN 0.279 nan 8.230 nan 0.000 0.433 111 V N -1.645 118.177 119.914 -0.153 0.000 2.672 111 V HA -0.093 4.037 4.120 0.016 0.000 0.242 111 V C 1.650 177.487 176.094 -0.428 0.000 1.059 111 V CA 1.275 63.376 62.300 -0.332 0.000 1.081 111 V CB -0.527 30.993 31.823 -0.506 0.000 0.752 111 V HN 0.512 nan 8.190 nan 0.000 0.472 112 H N 0.031 119.097 119.070 -0.007 0.000 2.586 112 H HA 0.436 5.003 4.556 0.018 0.000 0.273 112 H C 1.603 176.911 175.328 -0.033 0.000 0.997 112 H CA 0.492 56.539 56.048 -0.001 0.000 1.177 112 H CB 0.332 30.126 29.762 0.052 0.000 1.471 112 H HN 0.445 nan 8.280 nan 0.000 0.538 113 G N 1.550 110.347 108.800 -0.006 0.000 2.323 113 G HA2 -0.310 3.659 3.960 0.016 0.000 0.292 113 G HA3 -0.310 3.659 3.960 0.016 0.000 0.292 113 G C 0.321 175.190 174.900 -0.052 0.000 1.040 113 G CA 0.416 45.474 45.100 -0.070 0.000 0.942 113 G HN 0.540 nan 8.290 nan 0.000 0.506 114 L N -2.426 118.782 121.223 -0.024 0.000 3.548 114 L HA -0.192 4.157 4.340 0.016 0.000 0.443 114 L C 0.327 177.163 176.870 -0.058 0.000 1.286 114 L CA 0.903 55.720 54.840 -0.037 0.000 0.863 114 L CB -1.684 40.349 42.059 -0.044 0.000 1.734 114 L HN 0.635 nan 8.230 nan 0.000 0.873 115 N N -0.493 118.200 118.700 -0.011 0.000 2.629 115 N HA 0.749 5.498 4.740 0.016 0.000 0.279 115 N C -0.018 175.450 175.510 -0.069 0.000 1.344 115 N CA 0.003 53.022 53.050 -0.052 0.000 0.789 115 N CB 1.482 39.964 38.487 -0.009 0.000 1.508 115 N HN 0.175 nan 8.380 nan 0.000 0.516 116 A N 0.431 123.188 122.820 -0.104 0.000 2.425 116 A HA 0.411 4.741 4.320 0.016 0.000 0.242 116 A C 0.647 178.071 177.584 -0.267 0.000 1.077 116 A CA -0.019 51.961 52.037 -0.094 0.000 0.781 116 A CB -0.082 18.878 19.000 -0.066 0.000 1.020 116 A HN 0.657 nan 8.150 nan 0.000 0.494 117 S N 0.464 115.994 115.700 -0.283 0.000 2.767 117 S HA 0.645 5.124 4.470 0.016 0.000 0.300 117 S C 0.005 174.517 174.600 -0.147 0.000 1.123 117 S CA -0.706 57.201 58.200 -0.488 0.000 0.992 117 S CB 0.978 63.940 63.200 -0.395 0.000 1.138 117 S HN 0.568 nan 8.310 nan 0.000 0.550 118 L N 1.327 122.514 121.223 -0.059 0.000 2.984 118 L HA 0.388 4.738 4.340 0.016 0.000 0.246 118 L C -0.297 176.632 176.870 0.099 0.000 1.268 118 L CA -0.313 54.537 54.840 0.015 0.000 1.054 118 L CB -0.635 41.436 42.059 0.021 0.000 1.393 118 L HN 0.541 nan 8.230 nan 0.000 0.532 119 N N 0.142 118.882 118.700 0.067 0.000 2.518 119 N HA 0.255 5.004 4.740 0.016 0.000 0.284 119 N C -0.238 175.331 175.510 0.099 0.000 1.230 119 N CA -0.559 52.550 53.050 0.099 0.000 0.941 119 N CB 0.819 39.339 38.487 0.054 0.000 1.219 119 N HN 0.084 nan 8.380 nan 0.000 0.560 120 N N -0.398 118.367 118.700 0.107 0.000 2.366 120 N HA 0.304 5.054 4.740 0.016 0.000 0.277 120 N C -2.203 173.335 175.510 0.047 0.000 1.275 120 N CA -1.206 51.898 53.050 0.090 0.000 0.964 120 N CB -0.645 37.900 38.487 0.096 0.000 1.167 120 N HN 0.130 nan 8.380 nan 0.000 0.568 121 P HA -0.019 nan 4.420 nan 0.000 0.222 121 P C 0.089 177.393 177.300 0.006 0.000 1.147 121 P CA 1.172 64.288 63.100 0.026 0.000 0.790 121 P CB 0.082 31.808 31.700 0.043 0.000 0.780 122 N N -1.541 117.169 118.700 0.017 0.000 2.270 122 N HA 0.116 4.865 4.740 0.016 0.000 0.198 122 N C 1.234 176.748 175.510 0.007 0.000 1.117 122 N CA 0.878 53.935 53.050 0.012 0.000 0.845 122 N CB 0.082 38.582 38.487 0.021 0.000 0.980 122 N HN 0.102 nan 8.380 nan 0.000 0.486 123 G N 0.062 108.864 108.800 0.003 0.000 2.157 123 G HA2 -0.255 3.715 3.960 0.016 0.000 0.248 123 G HA3 -0.255 3.715 3.960 0.016 0.000 0.248 123 G C 0.215 175.132 174.900 0.029 0.000 0.979 123 G CA 0.146 45.250 45.100 0.007 0.000 0.650 123 G HN 0.568 nan 8.290 nan 0.000 0.529 124 A N 0.264 123.109 122.820 0.041 0.000 2.362 124 A HA 0.838 5.168 4.320 0.016 0.000 0.276 124 A C 0.933 178.561 177.584 0.074 0.000 1.153 124 A CA 0.917 52.981 52.037 0.046 0.000 0.813 124 A CB 0.496 19.528 19.000 0.053 0.000 1.081 124 A HN 2.075 nan 8.150 nan 0.000 0.507 125 A N 2.496 125.346 122.820 0.051 0.000 2.462 125 A HA 0.383 4.713 4.320 0.016 0.000 0.243 125 A C 0.020 177.666 177.584 0.105 0.000 1.076 125 A CA -0.295 51.792 52.037 0.084 0.000 0.773 125 A CB -0.075 18.952 19.000 0.045 0.000 1.010 125 A HN 1.108 nan 8.150 nan 0.000 0.493 126 W N 2.992 124.313 121.300 0.034 0.000 2.193 126 W HA 0.380 5.047 4.660 0.012 0.000 0.338 126 W C 0.250 176.695 176.519 -0.123 0.000 1.310 126 W CA 1.046 58.432 57.345 0.067 0.000 1.243 126 W CB 0.391 29.912 29.460 0.101 0.000 1.165 126 W HN 0.906 nan 8.180 nan 0.000 0.566 127 N N 2.745 120.685 118.700 -1.266 0.000 2.610 127 N HA 0.565 5.315 4.740 0.016 0.000 0.264 127 N C -0.283 174.235 175.510 -1.653 0.000 1.348 127 N CA -0.350 52.031 53.050 -1.114 0.000 0.819 127 N CB 1.297 39.340 38.487 -0.740 0.000 1.521 127 N HN 0.387 nan 8.380 nan 0.000 0.497 128 A N -0.045 122.242 122.820 -0.888 0.000 2.168 128 A HA 0.161 4.491 4.320 0.016 0.000 0.215 128 A C 1.812 179.115 177.584 -0.468 0.000 1.152 128 A CA 1.161 52.859 52.037 -0.564 0.000 0.716 128 A CB -1.364 17.528 19.000 -0.180 0.000 0.794 128 A HN 0.838 nan 8.150 nan 0.000 0.465 129 G N -1.730 106.730 108.800 -0.567 0.000 2.535 129 G HA2 -0.140 3.829 3.960 0.016 0.000 0.218 129 G HA3 -0.140 3.829 3.960 0.016 0.000 0.218 129 G C 1.095 175.809 174.900 -0.309 0.000 1.122 129 G CA 0.811 45.669 45.100 -0.403 0.000 0.769 129 G HN 0.559 nan 8.290 nan 0.000 0.549 130 Y N -0.078 119.945 120.300 -0.462 0.000 2.523 130 Y HA 0.277 4.837 4.550 0.017 0.000 0.279 130 Y C 1.320 177.094 175.900 -0.211 0.000 1.139 130 Y CA -1.273 56.588 58.100 -0.398 0.000 1.296 130 Y CB -0.223 37.925 38.460 -0.520 0.000 1.045 130 Y HN -0.096 nan 8.280 nan 0.000 0.538 131 V N 0.602 120.484 119.914 -0.052 0.000 2.567 131 V HA 0.301 4.430 4.120 0.016 0.000 0.289 131 V C 0.258 176.215 176.094 -0.229 0.000 1.049 131 V CA -0.296 61.985 62.300 -0.033 0.000 0.969 131 V CB 1.495 33.350 31.823 0.053 0.000 0.995 131 V HN 0.036 nan 8.190 nan 0.000 0.471 132 T N 3.377 117.641 114.554 -0.483 0.000 2.841 132 T HA 0.499 4.859 4.350 0.016 0.000 0.285 132 T C -0.588 173.876 174.700 -0.393 0.000 0.991 132 T CA -0.364 61.367 62.100 -0.614 0.000 0.966 132 T CB 1.334 69.442 68.868 -1.266 0.000 0.962 132 T HN 0.668 nan 8.240 nan 0.000 0.438 133 S N 1.494 117.063 115.700 -0.218 0.000 2.680 133 S HA 0.408 4.888 4.470 0.016 0.000 0.262 133 S C 0.718 175.264 174.600 -0.090 0.000 1.138 133 S CA -0.463 57.668 58.200 -0.114 0.000 1.072 133 S CB 0.591 63.769 63.200 -0.038 0.000 1.097 133 S HN 0.709 nan 8.310 nan 0.000 0.468 134 S N 2.913 118.561 115.700 -0.087 0.000 2.512 134 S HA 0.466 4.945 4.470 0.016 0.000 0.216 134 S C 1.514 176.085 174.600 -0.049 0.000 1.006 134 S CA 0.704 58.861 58.200 -0.071 0.000 0.915 134 S CB 0.320 63.473 63.200 -0.079 0.000 0.824 134 S HN 1.983 nan 8.310 nan 0.000 0.497 135 G N 1.747 110.523 108.800 -0.040 0.000 2.258 135 G HA2 -0.239 3.730 3.960 0.016 0.000 0.233 135 G HA3 -0.239 3.730 3.960 0.016 0.000 0.233 135 G C -0.085 174.782 174.900 -0.055 0.000 1.006 135 G CA 0.054 45.135 45.100 -0.031 0.000 0.620 135 G HN 0.665 nan 8.290 nan 0.000 0.511 136 N N 0.880 119.535 118.700 -0.074 0.000 2.469 136 N HA 0.487 5.237 4.740 0.016 0.000 0.253 136 N C 1.359 176.806 175.510 -0.104 0.000 0.970 136 N CA -0.505 52.478 53.050 -0.112 0.000 0.940 136 N CB 1.092 39.510 38.487 -0.116 0.000 1.128 136 N HN 0.202 nan 8.380 nan 0.000 0.503 137 L N 2.902 124.052 121.223 -0.122 0.000 2.418 137 L HA -0.006 4.344 4.340 0.016 0.000 0.218 137 L C 1.908 178.708 176.870 -0.117 0.000 1.125 137 L CA 0.300 55.075 54.840 -0.108 0.000 0.835 137 L CB 0.120 42.118 42.059 -0.102 0.000 0.953 137 L HN 0.369 nan 8.230 nan 0.000 0.454 138 V N 0.255 120.095 119.914 -0.123 0.000 2.295 138 V HA -0.262 3.868 4.120 0.016 0.000 0.246 138 V C 2.768 178.836 176.094 -0.043 0.000 1.049 138 V CA 1.879 64.136 62.300 -0.072 0.000 1.024 138 V CB -0.892 30.902 31.823 -0.048 0.000 0.648 138 V HN 0.477 nan 8.190 nan 0.000 0.447 139 A N 0.041 122.835 122.820 -0.044 0.000 1.898 139 A HA -0.203 4.127 4.320 0.016 0.000 0.216 139 A C 1.942 179.540 177.584 0.024 0.000 1.181 139 A CA 1.919 53.952 52.037 -0.007 0.000 0.620 139 A CB -0.576 18.412 19.000 -0.019 0.000 0.819 139 A HN 0.521 nan 8.150 nan 0.000 0.442 140 D N -0.791 119.605 120.400 -0.006 0.000 2.224 140 D HA -0.050 4.599 4.640 0.016 0.000 0.205 140 D C 1.877 178.190 176.300 0.021 0.000 0.965 140 D CA 0.675 54.693 54.000 0.031 0.000 0.852 140 D CB -0.203 40.584 40.800 -0.022 0.000 0.947 140 D HN 0.231 nan 8.370 nan 0.000 0.494 141 M N 0.105 119.669 119.600 -0.060 0.000 2.229 141 M HA -0.020 4.470 4.480 0.016 0.000 0.264 141 M C 1.968 178.228 176.300 -0.065 0.000 1.063 141 M CA 1.028 56.251 55.300 -0.128 0.000 1.114 141 M CB -0.505 32.031 32.600 -0.107 0.000 1.387 141 M HN 0.013 nan 8.290 nan 0.000 0.420 142 R N -0.954 119.548 120.500 0.002 0.000 2.081 142 R HA -0.152 4.197 4.340 0.016 0.000 0.235 142 R C 2.129 178.456 176.300 0.045 0.000 1.131 142 R CA 1.397 57.511 56.100 0.024 0.000 0.960 142 R CB -0.637 29.688 30.300 0.042 0.000 0.856 142 R HN 0.250 nan 8.270 nan 0.000 0.436 143 F N 2.613 122.547 119.950 -0.026 0.000 2.095 143 F HA -0.223 4.314 4.527 0.017 0.000 0.298 143 F C 1.730 177.545 175.800 0.025 0.000 1.104 143 F CA 1.577 59.596 58.000 0.032 0.000 1.232 143 F CB -0.217 38.816 39.000 0.056 0.000 0.987 143 F HN -0.054 nan 8.300 nan 0.000 0.475 144 N N 0.417 119.073 118.700 -0.073 0.000 2.166 144 N HA -0.145 4.604 4.740 0.016 0.000 0.186 144 N C 2.050 177.457 175.510 -0.172 0.000 1.019 144 N CA 1.613 54.497 53.050 -0.277 0.000 0.856 144 N CB -0.758 37.101 38.487 -1.048 0.000 0.993 144 N HN 0.275 nan 8.380 nan 0.000 0.426 145 V N 0.570 120.425 119.914 -0.099 0.000 2.343 145 V HA -0.138 3.991 4.120 0.016 0.000 0.247 145 V C 2.367 178.396 176.094 -0.110 0.000 1.051 145 V CA 1.049 63.355 62.300 0.009 0.000 1.036 145 V CB -0.438 31.398 31.823 0.021 0.000 0.654 145 V HN 0.067 nan 8.190 nan 0.000 0.451 146 V N -0.238 119.536 119.914 -0.233 0.000 2.427 146 V HA -0.198 3.932 4.120 0.016 0.000 0.248 146 V C 2.695 178.431 176.094 -0.596 0.000 1.051 146 V CA 1.810 63.868 62.300 -0.403 0.000 1.048 146 V CB -0.778 30.790 31.823 -0.424 0.000 0.666 146 V HN 0.415 nan 8.190 nan 0.000 0.456 147 R N 0.317 120.506 120.500 -0.518 0.000 2.073 147 R HA -0.138 4.212 4.340 0.016 0.000 0.234 147 R C 2.214 178.466 176.300 -0.080 0.000 1.134 147 R CA 1.640 57.578 56.100 -0.271 0.000 0.952 147 R CB -0.465 29.765 30.300 -0.117 0.000 0.850 147 R HN 0.521 nan 8.270 nan 0.000 0.433 148 E N -0.013 120.205 120.200 0.031 0.000 2.204 148 E HA -0.051 4.308 4.350 0.016 0.000 0.194 148 E C 1.990 178.574 176.600 -0.026 0.000 0.989 148 E CA 0.835 57.297 56.400 0.103 0.000 0.824 148 E CB -0.017 29.814 29.700 0.219 0.000 0.756 148 E HN 0.238 nan 8.360 nan 0.000 0.477 149 S N 1.242 116.866 115.700 -0.126 0.000 2.355 149 S HA -0.103 4.377 4.470 0.016 0.000 0.222 149 S C 1.758 176.227 174.600 -0.218 0.000 1.031 149 S CA 0.801 58.905 58.200 -0.161 0.000 0.993 149 S CB -0.038 63.048 63.200 -0.190 0.000 0.859 149 S HN 0.235 nan 8.310 nan 0.000 0.453 150 E N 1.700 121.663 120.200 -0.395 0.000 2.077 150 E HA -0.058 4.301 4.350 0.016 0.000 0.193 150 E C 2.358 178.850 176.600 -0.180 0.000 0.989 150 E CA 1.057 57.194 56.400 -0.438 0.000 0.800 150 E CB -0.469 28.580 29.700 -1.085 0.000 0.746 150 E HN 0.479 nan 8.360 nan 0.000 0.452 151 A N 1.541 124.309 122.820 -0.088 0.000 1.877 151 A HA -0.201 4.128 4.320 0.016 0.000 0.216 151 A C 2.234 179.823 177.584 0.009 0.000 1.186 151 A CA 1.776 53.834 52.037 0.035 0.000 0.620 151 A CB -0.504 18.558 19.000 0.104 0.000 0.822 151 A HN 0.119 nan 8.150 nan 0.000 0.443 152 R N -0.931 119.556 120.500 -0.022 0.000 2.115 152 R HA -0.064 4.285 4.340 0.016 0.000 0.230 152 R C 2.002 178.281 176.300 -0.036 0.000 1.111 152 R CA 1.236 57.318 56.100 -0.031 0.000 0.976 152 R CB -0.360 29.910 30.300 -0.050 0.000 0.870 152 R HN 0.459 nan 8.270 nan 0.000 0.445 153 L N 1.133 122.325 121.223 -0.052 0.000 2.012 153 L HA -0.208 4.141 4.340 0.016 0.000 0.210 153 L C 1.933 178.797 176.870 -0.010 0.000 1.073 153 L CA 1.851 56.665 54.840 -0.043 0.000 0.748 153 L CB -0.364 41.653 42.059 -0.069 0.000 0.891 153 L HN 0.232 nan 8.230 nan 0.000 0.431 154 Q N -1.284 118.519 119.800 0.005 0.000 2.079 154 Q HA -0.152 4.197 4.340 0.016 0.000 0.200 154 Q C 2.201 178.229 176.000 0.046 0.000 0.974 154 Q CA 1.716 57.540 55.803 0.035 0.000 0.840 154 Q CB -0.218 28.555 28.738 0.059 0.000 0.898 154 Q HN 0.468 nan 8.270 nan 0.000 0.430 155 V N 0.462 120.400 119.914 0.041 0.000 2.427 155 V HA -0.235 3.894 4.120 0.016 0.000 0.248 155 V C 2.114 178.249 176.094 0.069 0.000 1.051 155 V CA 1.808 64.140 62.300 0.054 0.000 1.048 155 V CB -0.370 31.472 31.823 0.032 0.000 0.666 155 V HN 0.295 nan 8.190 nan 0.000 0.456 156 S N -0.272 115.447 115.700 0.032 0.000 2.368 156 S HA -0.181 4.298 4.470 0.016 0.000 0.225 156 S C 2.086 176.735 174.600 0.082 0.000 1.030 156 S CA 1.421 59.637 58.200 0.027 0.000 0.999 156 S CB -0.273 62.913 63.200 -0.024 0.000 0.844 156 S HN 0.563 nan 8.310 nan 0.000 0.459 157 R N 0.722 121.260 120.500 0.063 0.000 2.092 157 R HA 0.104 4.454 4.340 0.016 0.000 0.231 157 R C 2.178 178.530 176.300 0.087 0.000 1.119 157 R CA 0.841 56.982 56.100 0.068 0.000 0.970 157 R CB -0.468 29.860 30.300 0.047 0.000 0.864 157 R HN 0.335 nan 8.270 nan 0.000 0.440 158 L N -0.522 120.755 121.223 0.091 0.000 2.083 158 L HA -0.219 4.130 4.340 0.016 0.000 0.209 158 L C 2.314 179.237 176.870 0.088 0.000 1.083 158 L CA 1.215 56.104 54.840 0.081 0.000 0.752 158 L CB -0.504 41.602 42.059 0.079 0.000 0.899 158 L HN 0.181 nan 8.230 nan 0.000 0.433 159 Y N 0.484 120.791 120.300 0.013 0.000 2.193 159 Y HA -0.299 4.273 4.550 0.038 0.000 0.285 159 Y C 2.439 178.345 175.900 0.010 0.000 1.166 159 Y CA 1.827 59.933 58.100 0.010 0.000 1.181 159 Y CB -0.054 38.407 38.460 0.003 0.000 0.976 159 Y HN 0.054 nan 8.280 nan 0.000 0.520 160 S N -0.129 115.658 115.700 0.145 0.000 2.631 160 S HA 0.096 4.576 4.470 0.016 0.000 0.217 160 S C 1.128 175.734 174.600 0.011 0.000 0.958 160 S CA 0.374 58.616 58.200 0.071 0.000 0.920 160 S CB -0.230 63.032 63.200 0.102 0.000 0.776 160 S HN 0.479 nan 8.310 nan 0.000 0.517 161 M N 0.546 120.142 119.600 -0.006 0.000 2.346 161 M HA 0.190 4.679 4.480 0.016 0.000 0.280 161 M C 0.453 176.735 176.300 -0.029 0.000 1.075 161 M CA 0.190 55.488 55.300 -0.004 0.000 0.989 161 M CB 1.073 33.684 32.600 0.018 0.000 1.447 161 M HN 0.064 nan 8.290 nan 0.000 0.511 162 T N -0.413 114.096 114.554 -0.075 0.000 2.868 162 T HA 0.319 4.679 4.350 0.016 0.000 0.306 162 T C -0.525 174.093 174.700 -0.137 0.000 1.224 162 T CA -0.427 61.621 62.100 -0.087 0.000 1.012 162 T CB 1.822 70.641 68.868 -0.081 0.000 1.221 162 T HN 0.262 nan 8.240 nan 0.000 0.499 163 E N 0.905 121.042 120.200 -0.104 0.000 2.583 163 E HA 0.123 4.482 4.350 0.016 0.000 0.213 163 E C -0.524 176.017 176.600 -0.099 0.000 0.989 163 E CA -0.297 56.036 56.400 -0.112 0.000 0.991 163 E CB 0.538 30.198 29.700 -0.066 0.000 1.040 163 E HN 0.522 nan 8.360 nan 0.000 0.481 164 D N 2.339 122.685 120.400 -0.092 0.000 2.358 164 D HA -0.073 4.577 4.640 0.016 0.000 0.258 164 D C 1.013 177.268 176.300 -0.076 0.000 1.223 164 D CA 0.334 54.292 54.000 -0.069 0.000 0.886 164 D CB 0.980 41.748 40.800 -0.053 0.000 1.120 164 D HN 0.223 nan 8.370 nan 0.000 0.482 165 E N 2.797 122.963 120.200 -0.056 0.000 2.150 165 E HA -0.144 4.216 4.350 0.016 0.000 0.193 165 E C 1.505 178.092 176.600 -0.021 0.000 0.985 165 E CA 1.127 57.505 56.400 -0.037 0.000 0.814 165 E CB -0.078 29.609 29.700 -0.022 0.000 0.752 165 E HN 0.609 nan 8.360 nan 0.000 0.466 166 G N 1.047 109.825 108.800 -0.037 0.000 2.394 166 G HA2 -0.191 3.778 3.960 0.016 0.000 0.214 166 G HA3 -0.191 3.778 3.960 0.016 0.000 0.214 166 G C 1.681 176.573 174.900 -0.015 0.000 1.176 166 G CA 0.863 45.938 45.100 -0.041 0.000 0.786 166 G HN 0.213 nan 8.290 nan 0.000 0.533 167 V N 0.899 120.799 119.914 -0.023 0.000 2.287 167 V HA -0.224 3.905 4.120 0.016 0.000 0.248 167 V C 2.926 179.034 176.094 0.023 0.000 1.053 167 V CA 2.171 64.471 62.300 -0.000 0.000 1.027 167 V CB -0.531 31.281 31.823 -0.019 0.000 0.646 167 V HN 0.309 nan 8.190 nan 0.000 0.447 168 R N -0.107 120.383 120.500 -0.016 0.000 2.120 168 R HA -0.199 4.151 4.340 0.016 0.000 0.234 168 R C 2.134 178.525 176.300 0.152 0.000 1.123 168 R CA 1.749 57.864 56.100 0.025 0.000 0.975 168 R CB -0.487 29.741 30.300 -0.120 0.000 0.866 168 R HN 0.624 nan 8.270 nan 0.000 0.446 169 D N 0.653 121.128 120.400 0.125 0.000 2.117 169 D HA -0.203 4.447 4.640 0.016 0.000 0.197 169 D C 1.887 178.343 176.300 0.261 0.000 0.987 169 D CA 1.264 55.378 54.000 0.190 0.000 0.829 169 D CB 0.023 40.919 40.800 0.161 0.000 0.961 169 D HN 0.088 nan 8.370 nan 0.000 0.460 170 M N -0.332 119.402 119.600 0.223 0.000 2.086 170 M HA -0.138 4.351 4.480 0.016 0.000 0.261 170 M C 2.057 178.470 176.300 0.189 0.000 1.067 170 M CA 1.263 56.712 55.300 0.248 0.000 1.116 170 M CB -0.113 32.589 32.600 0.170 0.000 1.348 170 M HN 0.121 nan 8.290 nan 0.000 0.407 171 L N 0.093 121.410 121.223 0.156 0.000 2.042 171 L HA -0.268 4.082 4.340 0.016 0.000 0.210 171 L C 2.345 179.274 176.870 0.099 0.000 1.076 171 L CA 1.542 56.466 54.840 0.140 0.000 0.749 171 L CB -0.790 41.395 42.059 0.210 0.000 0.893 171 L HN 0.320 nan 8.230 nan 0.000 0.432 172 K N -0.686 119.788 120.400 0.123 0.000 2.147 172 K HA -0.192 4.138 4.320 0.016 0.000 0.205 172 K C 2.011 178.579 176.600 -0.054 0.000 1.049 172 K CA 1.358 57.663 56.287 0.028 0.000 0.936 172 K CB -0.206 32.336 32.500 0.070 0.000 0.722 172 K HN 0.132 nan 8.250 nan 0.000 0.446 173 F N 1.612 121.418 119.950 -0.239 0.000 2.128 173 F HA -0.090 4.444 4.527 0.011 0.000 0.295 173 F C 1.662 177.282 175.800 -0.300 0.000 1.100 173 F CA 1.142 58.888 58.000 -0.423 0.000 1.260 173 F CB -0.132 38.372 39.000 -0.828 0.000 1.009 173 F HN -0.147 nan 8.300 nan 0.000 0.476 174 L N -0.069 121.038 121.223 -0.192 0.000 2.042 174 L HA -0.254 4.095 4.340 0.016 0.000 0.210 174 L C 2.504 179.208 176.870 -0.277 0.000 1.076 174 L CA 1.211 55.874 54.840 -0.294 0.000 0.749 174 L CB -0.947 41.034 42.059 -0.130 0.000 0.893 174 L HN 0.236 nan 8.230 nan 0.000 0.432 175 L N -0.232 120.874 121.223 -0.195 0.000 2.042 175 L HA -0.229 4.120 4.340 0.016 0.000 0.210 175 L C 2.892 179.618 176.870 -0.240 0.000 1.076 175 L CA 1.306 56.040 54.840 -0.177 0.000 0.749 175 L CB -0.703 41.264 42.059 -0.152 0.000 0.893 175 L HN 0.269 nan 8.230 nan 0.000 0.432 176 A N -0.432 122.199 122.820 -0.314 0.000 1.898 176 A HA -0.146 4.183 4.320 0.016 0.000 0.216 176 A C 2.312 179.641 177.584 -0.426 0.000 1.181 176 A CA 1.086 52.919 52.037 -0.340 0.000 0.620 176 A CB -0.314 18.483 19.000 -0.338 0.000 0.819 176 A HN 0.235 nan 8.150 nan 0.000 0.442 177 R N 0.168 120.312 120.500 -0.595 0.000 2.115 177 R HA -0.061 4.288 4.340 0.016 0.000 0.230 177 R C 1.653 177.555 176.300 -0.663 0.000 1.111 177 R CA 1.411 57.112 56.100 -0.665 0.000 0.976 177 R CB -0.649 29.262 30.300 -0.648 0.000 0.870 177 R HN 0.740 nan 8.270 nan 0.000 0.445 178 E N -0.424 119.557 120.200 -0.365 0.000 2.216 178 E HA -0.054 4.305 4.350 0.016 0.000 0.192 178 E C 1.603 178.116 176.600 -0.144 0.000 0.988 178 E CA 1.072 57.373 56.400 -0.166 0.000 0.834 178 E CB 0.036 29.701 29.700 -0.059 0.000 0.772 178 E HN 0.204 nan 8.360 nan 0.000 0.479 179 T N 0.979 115.419 114.554 -0.190 0.000 2.674 179 T HA -0.223 4.137 4.350 0.016 0.000 0.265 179 T C 1.870 176.478 174.700 -0.153 0.000 1.039 179 T CA 1.636 63.647 62.100 -0.148 0.000 1.150 179 T CB -0.193 68.583 68.868 -0.152 0.000 0.864 179 T HN 0.084 nan 8.240 nan 0.000 0.427 180 Q N 0.798 120.463 119.800 -0.225 0.000 2.061 180 Q HA -0.159 4.190 4.340 0.016 0.000 0.204 180 Q C 1.835 177.739 176.000 -0.160 0.000 0.984 180 Q CA 1.977 57.658 55.803 -0.203 0.000 0.846 180 Q CB -0.560 28.023 28.738 -0.258 0.000 0.902 180 Q HN 0.789 nan 8.270 nan 0.000 0.421 181 H N -0.790 118.150 119.070 -0.216 0.000 2.357 181 H HA -0.053 4.512 4.556 0.015 0.000 0.301 181 H C 2.168 177.329 175.328 -0.279 0.000 1.082 181 H CA 1.033 56.861 56.048 -0.366 0.000 1.342 181 H CB 0.201 29.863 29.762 -0.168 0.000 1.389 181 H HN 0.402 nan 8.280 nan 0.000 0.511 182 Q N 0.533 120.351 119.800 0.030 0.000 2.084 182 Q HA -0.147 4.203 4.340 0.016 0.000 0.202 182 Q C 2.394 178.401 176.000 0.012 0.000 0.978 182 Q CA 1.133 56.970 55.803 0.057 0.000 0.844 182 Q CB 0.036 28.782 28.738 0.014 0.000 0.898 182 Q HN 0.481 nan 8.270 nan 0.000 0.426 183 L N 0.673 121.869 121.223 -0.046 0.000 2.027 183 L HA -0.251 4.099 4.340 0.016 0.000 0.206 183 L C 2.792 179.633 176.870 -0.048 0.000 1.074 183 L CA 1.560 56.375 54.840 -0.042 0.000 0.745 183 L CB -0.640 41.385 42.059 -0.058 0.000 0.898 183 L HN 0.374 nan 8.230 nan 0.000 0.433 184 Q N -0.629 119.090 119.800 -0.135 0.000 2.124 184 Q HA -0.210 4.140 4.340 0.016 0.000 0.202 184 Q C 2.115 178.076 176.000 -0.065 0.000 0.977 184 Q CA 1.597 57.305 55.803 -0.157 0.000 0.850 184 Q CB -0.480 28.082 28.738 -0.294 0.000 0.901 184 Q HN 0.297 nan 8.270 nan 0.000 0.429 185 F N 1.056 120.992 119.950 -0.022 0.000 2.186 185 F HA 0.044 4.580 4.527 0.014 0.000 0.299 185 F C 2.326 178.108 175.800 -0.029 0.000 1.090 185 F CA 0.702 58.674 58.000 -0.046 0.000 1.307 185 F CB -0.494 38.459 39.000 -0.078 0.000 1.019 185 F HN 0.038 nan 8.300 nan 0.000 0.489 186 M N -0.478 119.215 119.600 0.155 0.000 2.117 186 M HA -0.219 4.270 4.480 0.016 0.000 0.262 186 M C 2.241 178.582 176.300 0.067 0.000 1.065 186 M CA 1.548 56.898 55.300 0.083 0.000 1.114 186 M CB -0.320 32.309 32.600 0.049 0.000 1.361 186 M HN -0.077 nan 8.290 nan 0.000 0.408 187 K N 0.809 121.249 120.400 0.066 0.000 2.002 187 K HA -0.058 4.271 4.320 0.016 0.000 0.209 187 K C 1.834 178.491 176.600 0.096 0.000 1.048 187 K CA 1.841 58.169 56.287 0.068 0.000 0.930 187 K CB -0.523 32.012 32.500 0.059 0.000 0.714 187 K HN 0.245 nan 8.250 nan 0.000 0.438 188 A N 0.736 123.632 122.820 0.126 0.000 1.908 188 A HA -0.273 4.056 4.320 0.016 0.000 0.218 188 A C 2.220 179.768 177.584 -0.060 0.000 1.181 188 A CA 2.023 54.112 52.037 0.087 0.000 0.627 188 A CB -0.740 18.330 19.000 0.116 0.000 0.818 188 A HN 0.608 nan 8.150 nan 0.000 0.445 189 Q N -0.580 119.218 119.800 -0.003 0.000 2.084 189 Q HA -0.237 4.112 4.340 0.016 0.000 0.202 189 Q C 2.157 178.159 176.000 0.003 0.000 0.978 189 Q CA 1.778 57.570 55.803 -0.018 0.000 0.844 189 Q CB -0.232 28.515 28.738 0.015 0.000 0.898 189 Q HN 0.790 nan 8.270 nan 0.000 0.426 190 E N 0.291 120.508 120.200 0.027 0.000 2.110 190 E HA -0.230 4.130 4.350 0.016 0.000 0.193 190 E C 1.595 178.218 176.600 0.039 0.000 0.988 190 E CA 1.350 57.771 56.400 0.034 0.000 0.804 190 E CB 0.040 29.763 29.700 0.038 0.000 0.745 190 E HN 0.491 nan 8.360 nan 0.000 0.458 191 E N 0.298 120.530 120.200 0.053 0.000 2.072 191 E HA -0.145 4.214 4.350 0.016 0.000 0.191 191 E C 2.337 178.972 176.600 0.059 0.000 0.985 191 E CA 0.902 57.350 56.400 0.080 0.000 0.801 191 E CB -0.036 29.771 29.700 0.179 0.000 0.750 191 E HN 0.294 nan 8.360 nan 0.000 0.452 192 L N 0.866 122.099 121.223 0.017 0.000 2.141 192 L HA -0.159 4.191 4.340 0.016 0.000 0.209 192 L C 2.225 179.188 176.870 0.154 0.000 1.094 192 L CA 1.072 55.968 54.840 0.092 0.000 0.763 192 L CB -0.217 41.839 42.059 -0.006 0.000 0.908 192 L HN 0.092 nan 8.230 nan 0.000 0.437 193 E N -0.104 120.145 120.200 0.081 0.000 2.106 193 E HA -0.264 4.096 4.350 0.016 0.000 0.192 193 E C 2.037 178.669 176.600 0.054 0.000 0.984 193 E CA 1.088 57.535 56.400 0.080 0.000 0.806 193 E CB 0.050 29.781 29.700 0.051 0.000 0.750 193 E HN 0.442 nan 8.360 nan 0.000 0.458 194 E N 1.278 121.495 120.200 0.029 0.000 2.110 194 E HA -0.227 4.133 4.350 0.016 0.000 0.193 194 E C 2.015 178.589 176.600 -0.044 0.000 0.988 194 E CA 1.176 57.578 56.400 0.002 0.000 0.804 194 E CB 0.117 29.820 29.700 0.005 0.000 0.745 194 E HN 0.004 nan 8.360 nan 0.000 0.458 195 K N -1.151 119.188 120.400 -0.101 0.000 2.116 195 K HA -0.112 4.218 4.320 0.016 0.000 0.203 195 K C 1.121 177.473 176.600 -0.413 0.000 1.052 195 K CA 1.198 57.299 56.287 -0.310 0.000 0.952 195 K CB 0.078 32.287 32.500 -0.486 0.000 0.729 195 K HN 0.192 nan 8.250 nan 0.000 0.446 196 Y N -0.920 119.389 120.300 0.015 0.000 2.483 196 Y HA 0.335 4.894 4.550 0.016 0.000 0.258 196 Y C 0.648 176.554 175.900 0.011 0.000 1.083 196 Y CA 0.286 58.393 58.100 0.012 0.000 1.283 196 Y CB 1.668 40.131 38.460 0.005 0.000 1.178 196 Y HN 0.193 nan 8.280 nan 0.000 0.515 197 G N 0.503 109.387 108.800 0.140 0.000 2.375 197 G HA2 -0.048 3.922 3.960 0.016 0.000 0.663 197 G HA3 -0.048 3.922 3.960 0.016 0.000 0.663 197 G C 0.037 174.985 174.900 0.080 0.000 1.391 197 G CA -0.349 44.805 45.100 0.090 0.000 0.949 197 G HN 0.110 nan 8.290 nan 0.000 0.646 198 I N -1.204 119.401 120.570 0.058 0.000 3.059 198 I HA 0.330 4.510 4.170 0.016 0.000 0.270 198 I C 0.720 176.863 176.117 0.045 0.000 1.238 198 I CA 0.566 61.896 61.300 0.051 0.000 1.478 198 I CB -0.892 37.134 38.000 0.045 0.000 1.097 198 I HN 0.344 nan 8.210 nan 0.000 0.455 199 I N 2.521 123.118 120.570 0.044 0.000 2.385 199 I HA 0.314 4.493 4.170 0.016 0.000 0.294 199 I C -0.052 176.082 176.117 0.029 0.000 0.988 199 I CA -0.659 60.660 61.300 0.032 0.000 1.265 199 I CB 1.888 39.905 38.000 0.028 0.000 1.388 199 I HN -0.241 nan 8.210 nan 0.000 0.480 200 V N 7.916 127.839 119.914 0.016 0.000 2.394 200 V HA 0.377 4.507 4.120 0.016 0.000 0.282 200 V C -1.872 174.219 176.094 -0.006 0.000 1.031 200 V CA -1.193 61.107 62.300 0.001 0.000 0.881 200 V CB 1.338 33.157 31.823 -0.007 0.000 0.982 200 V HN 0.682 nan 8.190 nan 0.000 0.451 201 P HA 0.366 nan 4.420 nan 0.000 0.279 201 P C 0.890 178.199 177.300 0.014 0.000 1.252 201 P CA -0.411 62.679 63.100 -0.018 0.000 0.811 201 P CB 1.089 32.771 31.700 -0.030 0.000 1.035 202 G N 0.637 109.461 108.800 0.040 0.000 2.744 202 G HA2 -0.091 3.879 3.960 0.016 0.000 0.211 202 G HA3 -0.091 3.879 3.960 0.016 0.000 0.211 202 G C 0.194 175.134 174.900 0.066 0.000 1.143 202 G CA 0.087 45.230 45.100 0.072 0.000 0.788 202 G HN 0.636 nan 8.290 nan 0.000 0.534 203 D N -0.506 119.925 120.400 0.052 0.000 2.615 203 D HA 0.148 4.797 4.640 0.016 0.000 0.236 203 D C 1.262 177.580 176.300 0.030 0.000 1.233 203 D CA -0.327 53.701 54.000 0.047 0.000 0.829 203 D CB 0.240 41.072 40.800 0.054 0.000 1.024 203 D HN 0.133 nan 8.370 nan 0.000 0.490 204 M N -0.274 119.341 119.600 0.025 0.000 2.412 204 M HA 0.180 4.669 4.480 0.016 0.000 0.315 204 M C 1.466 177.779 176.300 0.021 0.000 1.092 204 M CA -0.061 55.248 55.300 0.015 0.000 0.974 204 M CB 0.648 33.251 32.600 0.005 0.000 1.437 204 M HN 0.030 nan 8.290 nan 0.000 0.524 205 K N 1.359 121.779 120.400 0.032 0.000 2.211 205 K HA -0.115 4.214 4.320 0.016 0.000 0.203 205 K C 1.389 178.012 176.600 0.039 0.000 1.050 205 K CA 1.397 57.708 56.287 0.041 0.000 0.945 205 K CB 0.340 32.870 32.500 0.049 0.000 0.732 205 K HN 0.329 nan 8.250 nan 0.000 0.451 206 E N 0.016 120.235 120.200 0.031 0.000 2.285 206 E HA -0.061 4.299 4.350 0.016 0.000 0.194 206 E C 1.684 178.300 176.600 0.026 0.000 0.997 206 E CA 0.651 57.069 56.400 0.030 0.000 0.845 206 E CB 0.171 29.887 29.700 0.026 0.000 0.782 206 E HN 0.358 nan 8.360 nan 0.000 0.491 207 I N 1.359 121.936 120.570 0.012 0.000 2.585 207 I HA -0.092 4.088 4.170 0.016 0.000 0.254 207 I C 1.272 177.362 176.117 -0.046 0.000 1.129 207 I CA 0.125 61.418 61.300 -0.012 0.000 1.455 207 I CB -0.144 37.844 38.000 -0.020 0.000 1.111 207 I HN 0.103 nan 8.210 nan 0.000 0.433 208 E N 1.906 122.091 120.200 -0.025 0.000 2.418 208 E HA -0.070 4.289 4.350 0.016 0.000 0.261 208 E C -0.609 176.011 176.600 0.033 0.000 1.070 208 E CA -0.154 56.224 56.400 -0.038 0.000 0.931 208 E CB 0.134 29.848 29.700 0.022 0.000 0.954 208 E HN 0.375 nan 8.360 nan 0.000 0.439 209 H N 2.066 121.212 119.070 0.127 0.000 3.291 209 H HA 0.032 4.598 4.556 0.016 0.000 0.256 209 H C 0.557 175.975 175.328 0.149 0.000 1.315 209 H CA -0.392 55.755 56.048 0.166 0.000 1.521 209 H CB 0.509 30.454 29.762 0.306 0.000 1.621 209 H HN 0.508 nan 8.280 nan 0.000 0.498 210 S N 2.905 118.719 115.700 0.190 0.000 2.402 210 S HA -0.258 4.222 4.470 0.016 0.000 0.233 210 S C 1.810 176.446 174.600 0.059 0.000 1.030 210 S CA 1.723 59.997 58.200 0.122 0.000 1.003 210 S CB -0.047 63.199 63.200 0.077 0.000 0.813 210 S HN 0.766 nan 8.310 nan 0.000 0.477 211 E N 0.326 120.469 120.200 -0.095 0.000 2.209 211 E HA -0.150 4.210 4.350 0.016 0.000 0.196 211 E C 0.769 177.123 176.600 -0.410 0.000 0.993 211 E CA 1.119 57.312 56.400 -0.345 0.000 0.819 211 E CB -0.375 28.930 29.700 -0.658 0.000 0.745 211 E HN 0.612 nan 8.360 nan 0.000 0.477 212 F N 0.720 120.737 119.950 0.112 0.000 2.653 212 F HA 0.199 4.735 4.527 0.016 0.000 0.304 212 F C 1.844 177.708 175.800 0.106 0.000 1.092 212 F CA 0.078 58.139 58.000 0.102 0.000 1.279 212 F CB 0.474 39.531 39.000 0.094 0.000 1.044 212 F HN 0.007 nan 8.300 nan 0.000 0.564 213 S N -1.503 114.347 115.700 0.250 0.000 2.527 213 S HA -0.059 4.421 4.470 0.016 0.000 0.222 213 S C 0.691 175.289 174.600 -0.004 0.000 0.985 213 S CA 0.770 59.058 58.200 0.147 0.000 0.921 213 S CB -0.522 62.773 63.200 0.157 0.000 0.772 213 S HN 0.464 nan 8.310 nan 0.000 0.529 214 H N -0.099 119.062 119.070 0.151 0.000 2.865 214 H HA 0.467 5.032 4.556 0.016 0.000 0.247 214 H C -0.972 174.515 175.328 0.264 0.000 1.181 214 H CA -0.389 55.784 56.048 0.207 0.000 0.975 214 H CB 0.854 30.673 29.762 0.094 0.000 1.899 214 H HN 0.188 nan 8.280 nan 0.000 0.651 215 V N 2.274 122.355 119.914 0.278 0.000 2.364 215 V HA 0.100 4.230 4.120 0.016 0.000 0.272 215 V C 0.004 176.176 176.094 0.131 0.000 1.036 215 V CA -0.778 61.646 62.300 0.207 0.000 0.880 215 V CB 1.552 33.481 31.823 0.177 0.000 0.991 215 V HN 0.237 nan 8.190 nan 0.000 0.460 216 L N 7.132 128.408 121.223 0.089 0.000 2.361 216 L HA 0.457 4.806 4.340 0.016 0.000 0.278 216 L C -0.128 176.666 176.870 -0.127 0.000 1.113 216 L CA 0.459 55.280 54.840 -0.031 0.000 0.849 216 L CB 0.788 42.852 42.059 0.008 0.000 1.155 216 L HN 0.651 nan 8.230 nan 0.000 0.452 217 M N 4.911 124.457 119.600 -0.090 0.000 2.149 217 M HA 0.204 4.694 4.480 0.016 0.000 0.342 217 M C 0.058 176.237 176.300 -0.203 0.000 1.068 217 M CA -0.405 54.785 55.300 -0.182 0.000 0.991 217 M CB 0.957 33.549 32.600 -0.013 0.000 1.596 217 M HN 0.481 nan 8.290 nan 0.000 0.439 218 N N 2.284 120.736 118.700 -0.414 0.000 2.739 218 N HA 0.169 4.919 4.740 0.016 0.000 0.266 218 N C -0.286 175.081 175.510 -0.237 0.000 1.168 218 N CA 0.144 53.041 53.050 -0.255 0.000 1.055 218 N CB -0.043 38.271 38.487 -0.288 0.000 1.393 218 N HN 0.469 nan 8.380 nan 0.000 0.514 219 F N -0.243 119.676 119.950 -0.053 0.000 2.615 219 F HA 0.177 4.713 4.527 0.016 0.000 0.297 219 F C 1.559 177.351 175.800 -0.013 0.000 1.124 219 F CA 0.095 58.074 58.000 -0.034 0.000 1.451 219 F CB 0.214 39.193 39.000 -0.036 0.000 1.103 219 F HN 0.254 nan 8.300 nan 0.000 0.569 220 S N -0.028 115.759 115.700 0.145 0.000 2.578 220 S HA 0.194 4.673 4.470 0.016 0.000 0.301 220 S C 0.510 175.152 174.600 0.069 0.000 1.091 220 S CA -0.751 57.507 58.200 0.097 0.000 1.032 220 S CB 0.923 64.175 63.200 0.087 0.000 1.064 220 S HN 0.279 nan 8.310 nan 0.000 0.508 221 D N 2.136 122.570 120.400 0.056 0.000 2.349 221 D HA 0.152 4.802 4.640 0.016 0.000 0.224 221 D C 0.925 177.259 176.300 0.056 0.000 1.029 221 D CA -0.095 53.935 54.000 0.049 0.000 0.879 221 D CB -0.725 40.097 40.800 0.037 0.000 0.906 221 D HN 0.484 nan 8.370 nan 0.000 0.528 222 G N -0.153 108.684 108.800 0.063 0.000 2.606 222 G HA2 0.186 4.156 3.960 0.016 0.000 0.252 222 G HA3 0.186 4.156 3.960 0.016 0.000 0.252 222 G C -0.115 174.834 174.900 0.081 0.000 1.206 222 G CA -0.509 44.627 45.100 0.061 0.000 0.861 222 G HN -0.073 nan 8.290 nan 0.000 0.561 223 D N -0.311 120.127 120.400 0.064 0.000 2.369 223 D HA 0.132 4.781 4.640 0.016 0.000 0.211 223 D C 2.342 178.670 176.300 0.047 0.000 1.077 223 D CA 0.655 54.690 54.000 0.059 0.000 0.842 223 D CB 0.384 41.196 40.800 0.020 0.000 0.947 223 D HN 0.437 nan 8.370 nan 0.000 0.509 224 G N 0.759 109.595 108.800 0.061 0.000 2.469 224 G HA2 -0.309 3.661 3.960 0.016 0.000 0.219 224 G HA3 -0.309 3.661 3.960 0.016 0.000 0.219 224 G C 1.680 176.642 174.900 0.102 0.000 1.150 224 G CA 1.398 46.532 45.100 0.058 0.000 0.763 224 G HN 0.403 nan 8.290 nan 0.000 0.561 225 S N -0.008 115.804 115.700 0.186 0.000 2.515 225 S HA 0.043 4.522 4.470 0.016 0.000 0.231 225 S C 1.908 176.678 174.600 0.283 0.000 0.987 225 S CA 1.369 59.766 58.200 0.328 0.000 0.936 225 S CB -0.077 63.291 63.200 0.281 0.000 0.766 225 S HN 0.463 nan 8.310 nan 0.000 0.528 226 K N 1.429 121.844 120.400 0.025 0.000 2.280 226 K HA 0.083 4.413 4.320 0.016 0.000 0.202 226 K C 2.060 178.552 176.600 -0.180 0.000 1.047 226 K CA 0.841 56.889 56.287 -0.399 0.000 0.942 226 K CB -0.529 31.638 32.500 -0.555 0.000 0.739 226 K HN 0.499 nan 8.250 nan 0.000 0.457 227 A N 0.076 122.847 122.820 -0.082 0.000 2.070 227 A HA -0.108 4.222 4.320 0.016 0.000 0.220 227 A C 1.564 179.061 177.584 -0.146 0.000 1.159 227 A CA 1.001 52.952 52.037 -0.142 0.000 0.656 227 A CB -0.554 18.317 19.000 -0.215 0.000 0.800 227 A HN 0.343 nan 8.150 nan 0.000 0.453 228 F N 0.080 120.012 119.950 -0.031 0.000 2.456 228 F HA 0.070 4.606 4.527 0.015 0.000 0.298 228 F C 1.166 177.034 175.800 0.113 0.000 1.104 228 F CA 0.607 58.614 58.000 0.011 0.000 1.435 228 F CB -0.071 38.833 39.000 -0.160 0.000 1.078 228 F HN 0.282 nan 8.300 nan 0.000 0.546 229 E N 0.425 120.761 120.200 0.226 0.000 2.585 229 E HA 0.160 4.519 4.350 0.016 0.000 0.252 229 E C 1.246 177.951 176.600 0.174 0.000 0.981 229 E CA 0.841 57.363 56.400 0.204 0.000 0.943 229 E CB -0.024 29.701 29.700 0.042 0.000 0.923 229 E HN 0.485 nan 8.360 nan 0.000 0.486 230 G N 3.453 112.384 108.800 0.219 0.000 2.199 230 G HA2 -0.320 3.650 3.960 0.016 0.000 0.254 230 G HA3 -0.320 3.650 3.960 0.016 0.000 0.254 230 G C 0.185 175.175 174.900 0.150 0.000 0.982 230 G CA 0.315 45.501 45.100 0.144 0.000 0.632 230 G HN 0.597 nan 8.290 nan 0.000 0.529 231 Q N -0.050 119.901 119.800 0.251 0.000 2.354 231 Q HA 0.500 4.850 4.340 0.016 0.000 0.244 231 Q C 0.319 176.412 176.000 0.154 0.000 0.969 231 Q CA -0.294 55.648 55.803 0.232 0.000 0.885 231 Q CB 1.798 30.731 28.738 0.325 0.000 1.241 231 Q HN 0.204 nan 8.270 nan 0.000 0.461 232 V N 1.914 121.864 119.914 0.061 0.000 2.461 232 V HA 0.326 4.456 4.120 0.016 0.000 0.275 232 V C 0.199 176.234 176.094 -0.097 0.000 1.047 232 V CA -0.470 61.799 62.300 -0.053 0.000 0.955 232 V CB 0.801 32.610 31.823 -0.024 0.000 0.988 232 V HN 0.843 nan 8.190 nan 0.000 0.471 233 A N 4.035 126.662 122.820 -0.323 0.000 2.304 233 A HA 0.369 4.698 4.320 0.016 0.000 0.271 233 A C 1.311 178.849 177.584 -0.077 0.000 1.091 233 A CA -0.388 51.457 52.037 -0.319 0.000 0.812 233 A CB 0.181 18.810 19.000 -0.618 0.000 1.056 233 A HN 0.926 nan 8.150 nan 0.000 0.489 234 K N -0.092 120.314 120.400 0.011 0.000 2.442 234 K HA -0.183 4.147 4.320 0.016 0.000 0.200 234 K C 0.434 177.046 176.600 0.019 0.000 1.045 234 K CA 1.819 58.124 56.287 0.030 0.000 0.937 234 K CB -0.029 32.504 32.500 0.056 0.000 0.757 234 K HN 0.824 nan 8.250 nan 0.000 0.474 235 D N -1.635 118.776 120.400 0.018 0.000 2.342 235 D HA 0.059 4.708 4.640 0.016 0.000 0.221 235 D C 0.968 177.271 176.300 0.005 0.000 1.101 235 D CA 0.621 54.642 54.000 0.035 0.000 0.837 235 D CB 0.253 41.105 40.800 0.087 0.000 0.938 235 D HN 0.272 nan 8.370 nan 0.000 0.508 236 G N 0.268 109.053 108.800 -0.025 0.000 2.176 236 G HA2 -0.310 3.660 3.960 0.016 0.000 0.253 236 G HA3 -0.310 3.660 3.960 0.016 0.000 0.253 236 G C 0.027 174.874 174.900 -0.089 0.000 0.979 236 G CA 0.296 45.368 45.100 -0.046 0.000 0.641 236 G HN 0.589 nan 8.290 nan 0.000 0.530 237 E N 0.436 120.555 120.200 -0.135 0.000 2.222 237 E HA 0.607 4.966 4.350 0.016 0.000 0.272 237 E C 0.256 176.706 176.600 -0.251 0.000 0.982 237 E CA -0.915 55.339 56.400 -0.244 0.000 0.842 237 E CB 0.752 30.138 29.700 -0.523 0.000 1.144 237 E HN 0.250 nan 8.360 nan 0.000 0.397 238 K N 2.038 122.319 120.400 -0.198 0.000 2.118 238 K HA 0.226 4.556 4.320 0.016 0.000 0.264 238 K C -0.702 175.857 176.600 -0.069 0.000 1.000 238 K CA -0.474 55.736 56.287 -0.129 0.000 0.929 238 K CB 0.598 33.083 32.500 -0.024 0.000 1.021 238 K HN 0.299 nan 8.250 nan 0.000 0.463 239 F N 1.226 121.268 119.950 0.153 0.000 2.412 239 F HA 0.078 4.615 4.527 0.016 0.000 0.348 239 F C 1.340 177.235 175.800 0.158 0.000 1.102 239 F CA -0.299 57.812 58.000 0.184 0.000 1.196 239 F CB 0.733 39.853 39.000 0.201 0.000 1.144 239 F HN 0.493 nan 8.300 nan 0.000 0.541 240 T N 0.254 115.022 114.554 0.356 0.000 2.923 240 T HA 0.547 4.907 4.350 0.016 0.000 0.281 240 T C -1.390 173.494 174.700 0.308 0.000 0.995 240 T CA -0.712 61.548 62.100 0.266 0.000 0.985 240 T CB 1.661 70.632 68.868 0.171 0.000 1.114 240 T HN 0.497 nan 8.240 nan 0.000 0.548 241 Y N 0.092 120.455 120.300 0.105 0.000 2.442 241 Y HA 0.521 5.080 4.550 0.016 0.000 0.344 241 Y C -0.743 175.184 175.900 0.044 0.000 0.976 241 Y CA -0.915 57.228 58.100 0.073 0.000 1.040 241 Y CB 2.175 40.678 38.460 0.071 0.000 1.228 241 Y HN 0.893 nan 8.280 nan 0.000 0.451 242 Q N 5.393 124.893 119.800 -0.499 0.000 2.363 242 Q HA 0.220 4.569 4.340 0.016 0.000 0.265 242 Q C 0.184 175.815 176.000 -0.616 0.000 1.032 242 Q CA -0.334 55.250 55.803 -0.365 0.000 0.746 242 Q CB 1.484 30.108 28.738 -0.190 0.000 1.237 242 Q HN 0.956 nan 8.270 nan 0.000 0.475 243 E N 3.506 123.500 120.200 -0.342 0.000 2.204 243 E HA -0.099 4.261 4.350 0.016 0.000 0.194 243 E C -0.257 176.228 176.600 -0.193 0.000 0.989 243 E CA 0.659 56.944 56.400 -0.191 0.000 0.824 243 E CB 0.407 30.174 29.700 0.112 0.000 0.756 243 E HN 0.509 nan 8.360 nan 0.000 0.477 244 N N 1.581 120.167 118.700 -0.190 0.000 2.762 244 N HA 0.224 4.974 4.740 0.016 0.000 0.252 244 N C -2.754 172.622 175.510 -0.223 0.000 1.269 244 N CA -1.257 51.684 53.050 -0.180 0.000 0.799 244 N CB 1.736 40.167 38.487 -0.093 0.000 1.173 244 N HN 0.046 nan 8.380 nan 0.000 0.516 245 P HA 0.038 nan 4.420 nan 0.000 0.268 245 P C -0.411 176.767 177.300 -0.204 0.000 1.205 245 P CA 0.268 63.146 63.100 -0.370 0.000 0.771 245 P CB 0.734 31.918 31.700 -0.862 0.000 0.858 246 E N 0.962 121.112 120.200 -0.085 0.000 2.207 246 E HA 0.674 5.034 4.350 0.016 0.000 0.270 246 E C -0.865 175.741 176.600 0.010 0.000 0.927 246 E CA -1.488 54.896 56.400 -0.028 0.000 0.799 246 E CB 1.377 31.073 29.700 -0.005 0.000 1.172 246 E HN 0.307 nan 8.360 nan 0.000 0.404 247 A N 3.130 125.963 122.820 0.021 0.000 2.347 247 A HA 0.265 4.594 4.320 0.016 0.000 0.287 247 A C 0.270 177.864 177.584 0.017 0.000 1.199 247 A CA -0.428 51.628 52.037 0.031 0.000 0.851 247 A CB -0.224 18.797 19.000 0.035 0.000 1.118 247 A HN 0.809 nan 8.150 nan 0.000 0.525 248 M N 2.630 122.234 119.600 0.005 0.000 2.333 248 M HA 0.152 4.642 4.480 0.016 0.000 0.257 248 M C 1.541 177.841 176.300 -0.000 0.000 1.078 248 M CA 0.721 56.023 55.300 0.005 0.000 1.005 248 M CB 0.789 33.388 32.600 -0.001 0.000 1.444 248 M HN 0.761 nan 8.290 nan 0.000 0.496 249 G N 0.046 108.844 108.800 -0.002 0.000 3.159 249 G HA2 0.492 4.462 3.960 0.016 0.000 0.232 249 G HA3 0.492 4.462 3.960 0.016 0.000 0.232 249 G C 0.710 175.614 174.900 0.007 0.000 1.116 249 G CA 0.267 45.367 45.100 -0.001 0.000 0.767 249 G HN 0.566 nan 8.290 nan 0.000 0.547 250 G N 0.032 108.839 108.800 0.010 0.000 2.741 250 G HA2 -0.197 3.772 3.960 0.016 0.000 0.222 250 G HA3 -0.197 3.772 3.960 0.016 0.000 0.222 250 G C -0.394 174.517 174.900 0.019 0.000 1.364 250 G CA -0.364 44.745 45.100 0.015 0.000 0.866 250 G HN 0.522 nan 8.290 nan 0.000 0.555 251 I N 2.122 122.708 120.570 0.027 0.000 2.330 251 I HA 0.304 4.484 4.170 0.016 0.000 0.289 251 I C -1.577 174.573 176.117 0.055 0.000 1.001 251 I CA -1.606 59.715 61.300 0.036 0.000 1.193 251 I CB 1.397 39.421 38.000 0.040 0.000 1.345 251 I HN 0.332 nan 8.210 nan 0.000 0.461 252 P HA 0.127 nan 4.420 nan 0.000 0.269 252 P C -0.579 176.787 177.300 0.110 0.000 1.215 252 P CA 0.050 63.187 63.100 0.061 0.000 0.780 252 P CB 0.431 32.147 31.700 0.026 0.000 0.898 253 H N 1.843 120.912 119.070 -0.001 0.000 2.750 253 H HA 0.267 4.833 4.556 0.016 0.000 0.261 253 H C -0.903 174.424 175.328 -0.001 0.000 1.387 253 H CA -0.683 55.365 56.048 -0.001 0.000 1.557 253 H CB 0.308 30.070 29.762 0.000 0.000 1.756 253 H HN 0.362 nan 8.280 nan 0.000 0.580 254 I N 0.937 121.472 120.570 -0.058 0.000 2.612 254 I HA 0.320 4.500 4.170 0.016 0.000 0.295 254 I C 0.133 176.218 176.117 -0.053 0.000 1.011 254 I CA -0.348 60.940 61.300 -0.021 0.000 1.326 254 I CB 0.894 38.881 38.000 -0.021 0.000 1.427 254 I HN 0.276 nan 8.210 nan 0.000 0.537 255 K N 6.080 126.483 120.400 0.005 0.000 2.412 255 K HA 0.329 4.658 4.320 0.016 0.000 0.281 255 K C -2.196 174.391 176.600 -0.021 0.000 1.027 255 K CA -1.273 55.017 56.287 0.006 0.000 0.989 255 K CB 0.219 32.734 32.500 0.024 0.000 0.935 255 K HN 0.550 nan 8.250 nan 0.000 0.475 256 P HA 0.010 nan 4.420 nan 0.000 0.267 256 P C -0.416 176.873 177.300 -0.018 0.000 1.200 256 P CA -0.205 62.879 63.100 -0.026 0.000 0.772 256 P CB 0.783 32.473 31.700 -0.017 0.000 0.855 257 G N 0.915 109.702 108.800 -0.021 0.000 2.562 257 G HA2 0.104 4.074 3.960 0.016 0.000 0.275 257 G HA3 0.104 4.074 3.960 0.016 0.000 0.275 257 G C -0.389 174.493 174.900 -0.030 0.000 1.196 257 G CA -0.416 44.669 45.100 -0.025 0.000 0.908 257 G HN 0.531 nan 8.290 nan 0.000 0.524 258 D N 0.492 120.870 120.400 -0.036 0.000 2.506 258 D HA -0.013 4.637 4.640 0.016 0.000 0.234 258 D C -1.095 175.156 176.300 -0.081 0.000 1.143 258 D CA -0.903 53.068 54.000 -0.048 0.000 0.871 258 D CB 1.500 42.272 40.800 -0.046 0.000 1.190 258 D HN -0.058 nan 8.370 nan 0.000 0.459 259 P HA -0.092 nan 4.420 nan 0.000 0.221 259 P C 1.008 178.117 177.300 -0.318 0.000 1.145 259 P CA 0.982 63.996 63.100 -0.142 0.000 0.795 259 P CB 0.151 31.797 31.700 -0.089 0.000 0.775 260 R N -0.875 119.480 120.500 -0.242 0.000 2.237 260 R HA 0.005 4.354 4.340 0.016 0.000 0.219 260 R C 1.684 177.806 176.300 -0.296 0.000 1.080 260 R CA 0.627 56.558 56.100 -0.282 0.000 0.995 260 R CB -0.524 29.717 30.300 -0.098 0.000 0.875 260 R HN 0.212 nan 8.270 nan 0.000 0.462 261 L N -0.520 120.575 121.223 -0.213 0.000 2.418 261 L HA 0.016 4.366 4.340 0.016 0.000 0.218 261 L C -0.059 176.788 176.870 -0.039 0.000 1.125 261 L CA 1.064 55.862 54.840 -0.070 0.000 0.835 261 L CB -1.012 41.013 42.059 -0.057 0.000 0.953 261 L HN 0.369 nan 8.230 nan 0.000 0.454 262 H N -0.652 118.330 119.070 -0.146 0.000 2.770 262 H HA -0.176 4.389 4.556 0.016 0.000 0.309 262 H C 0.462 175.469 175.328 -0.534 0.000 1.206 262 H CA 0.406 56.215 56.048 -0.397 0.000 1.147 262 H CB -2.339 27.206 29.762 -0.361 0.000 1.422 262 H HN 0.437 nan 8.280 nan 0.000 0.420 263 N N 1.432 120.025 118.700 -0.179 0.000 3.050 263 N HA 0.018 4.768 4.740 0.016 0.000 0.289 263 N C -0.574 174.950 175.510 0.024 0.000 1.209 263 N CA -0.170 52.828 53.050 -0.087 0.000 1.154 263 N CB 0.208 38.675 38.487 -0.034 0.000 1.444 263 N HN 0.526 nan 8.380 nan 0.000 0.529 264 H N 1.251 120.339 119.070 0.030 0.000 2.934 264 H HA 0.067 4.633 4.556 0.016 0.000 0.273 264 H C 0.399 175.731 175.328 0.007 0.000 1.121 264 H CA -0.097 55.962 56.048 0.020 0.000 1.451 264 H CB 0.662 30.442 29.762 0.031 0.000 1.469 264 H HN 0.450 nan 8.280 nan 0.000 0.476 265 Q N 2.862 122.733 119.800 0.118 0.000 2.118 265 Q HA 0.193 4.543 4.340 0.016 0.000 0.219 265 Q C 0.891 176.912 176.000 0.034 0.000 0.794 265 Q CA -0.081 55.754 55.803 0.054 0.000 1.035 265 Q CB 1.724 30.477 28.738 0.025 0.000 1.177 265 Q HN 0.945 nan 8.270 nan 0.000 0.478 266 G N 0.000 108.821 108.800 0.035 0.000 5.446 266 G HA2 0.000 3.970 3.960 0.016 0.000 0.244 266 G HA3 0.000 3.970 3.960 0.016 0.000 0.244 266 G CA 0.000 45.108 45.100 0.013 0.000 0.502 266 G HN 0.000 nan 8.290 nan 0.000 0.925