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 1w2t_1_E DATA FIRST_RESID 1 DATA SEQUENCE LFKPNYHFFP ITGWMNDPNG LIFWKGKYHM FYQYNPRKPE WGNICWGHAV DATA SEQUENCE SDDLVHWRHL PVALYPDDET HGVFSGSAVE KDGKMFLVYT YYRDPTHNKG DATA SEQUENCE EKETQCVVMS ENGLDFVKYD GNPVISKPPE EGTHAFRDPK VNRSNGEWRM DATA SEQUENCE VLGSGKDEKI GRVLLYTSDD LFHWKYEGAI FEDETTKEID CPDLVRIGEK DATA SEQUENCE DILIYSITST NSVLFSMGEL KEGKLNVEKR GLLDHGTDFY AAQTFFGTDR DATA SEQUENCE VVVIGWLQSW LRTGLYPTKR EGWNGVMSLP RELYVENNEL KVKPVDELLA DATA SEQUENCE LRKRKVFETA KSGTFLLDVK ENSYEIVCEF SGEIELRMGN ESEEVVITKS DATA SEQUENCE RDELIVDTTR SGVSGGEVRK STVEDEATNR IRAFLDSCSV EFFFNDSIAF DATA SEQUENCE SFRIHPENVY NILSVKSNQV KLEVFELENI WL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.683 176.870 -0.312 0.000 1.165 1 L CA 0.000 54.651 54.840 -0.315 0.000 0.813 1 L CB 0.000 41.892 42.059 -0.277 0.000 0.961 2 F N -0.528 119.457 119.950 0.059 0.000 2.695 2 F HA 0.256 4.780 4.527 -0.006 0.000 0.303 2 F C 1.155 176.998 175.800 0.073 0.000 1.091 2 F CA -0.472 57.565 58.000 0.061 0.000 1.300 2 F CB 0.340 39.399 39.000 0.097 0.000 1.071 2 F HN -0.111 nan 8.300 nan 0.000 0.578 3 K N 2.799 123.254 120.400 0.091 0.000 2.402 3 K HA 0.118 4.435 4.320 -0.005 0.000 0.285 3 K C -2.432 173.910 176.600 -0.430 0.000 1.054 3 K CA -1.704 54.305 56.287 -0.464 0.000 1.001 3 K CB -0.002 32.267 32.500 -0.386 0.000 0.946 3 K HN -0.162 nan 8.250 nan 0.000 0.473 4 P HA -0.064 nan 4.420 nan 0.000 0.265 4 P C 0.064 177.420 177.300 0.094 0.000 1.187 4 P CA 0.081 63.051 63.100 -0.217 0.000 0.766 4 P CB 0.527 32.152 31.700 -0.126 0.000 0.820 5 N N 1.566 120.311 118.700 0.074 0.000 2.250 5 N HA -0.119 4.617 4.740 -0.005 0.000 0.181 5 N C 0.866 176.549 175.510 0.289 0.000 1.017 5 N CA 1.527 54.730 53.050 0.255 0.000 0.866 5 N CB -0.016 38.627 38.487 0.259 0.000 0.985 5 N HN 0.634 nan 8.380 nan 0.000 0.429 6 Y N -1.956 118.400 120.300 0.094 0.000 2.779 6 Y HA 0.464 5.012 4.550 -0.004 0.000 0.251 6 Y C -0.252 175.613 175.900 -0.058 0.000 1.145 6 Y CA -0.899 57.162 58.100 -0.064 0.000 1.201 6 Y CB -0.777 37.599 38.460 -0.140 0.000 1.281 6 Y HN -0.125 nan 8.280 nan 0.000 0.563 7 H N 0.510 119.598 119.070 0.030 0.000 2.525 7 H HA 0.384 4.937 4.556 -0.004 0.000 0.340 7 H C -1.248 174.350 175.328 0.450 0.000 1.168 7 H CA -1.006 55.145 56.048 0.171 0.000 1.247 7 H CB 1.493 31.264 29.762 0.015 0.000 1.568 7 H HN 0.200 nan 8.280 nan 0.000 0.536 8 F N 3.825 123.994 119.950 0.364 0.000 2.443 8 F HA 0.290 4.814 4.527 -0.006 0.000 0.353 8 F C -0.978 174.940 175.800 0.198 0.000 1.101 8 F CA -0.470 57.658 58.000 0.212 0.000 1.226 8 F CB 0.014 38.794 39.000 -0.367 0.000 1.140 8 F HN 0.436 nan 8.300 nan 0.000 0.557 9 F N 5.447 124.813 119.950 -0.972 0.000 2.693 9 F HA 0.684 5.208 4.527 -0.006 0.000 0.309 9 F C -3.199 171.955 175.800 -1.078 0.000 1.129 9 F CA -2.970 54.520 58.000 -0.850 0.000 0.948 9 F CB 0.423 39.031 39.000 -0.652 0.000 1.315 9 F HN 0.206 nan 8.300 nan 0.000 0.447 10 P HA 0.250 nan 4.420 nan 0.000 0.274 10 P C 1.040 177.925 177.300 -0.691 0.000 1.231 10 P CA -0.301 62.401 63.100 -0.664 0.000 0.790 10 P CB 1.549 33.117 31.700 -0.219 0.000 0.951 11 I N -1.243 118.906 120.570 -0.701 0.000 2.493 11 I HA 0.000 4.167 4.170 -0.005 0.000 0.254 11 I C 0.679 176.675 176.117 -0.202 0.000 1.160 11 I CA 1.193 62.158 61.300 -0.558 0.000 1.445 11 I CB -0.295 37.384 38.000 -0.535 0.000 1.086 11 I HN 0.303 nan 8.210 nan 0.000 0.433 12 T N -0.505 114.051 114.554 0.003 0.000 2.886 12 T HA 0.545 4.891 4.350 -0.005 0.000 0.330 12 T C -0.315 174.579 174.700 0.323 0.000 1.488 12 T CA 0.305 62.512 62.100 0.177 0.000 1.054 12 T CB 1.014 69.956 68.868 0.124 0.000 1.348 12 T HN 1.004 nan 8.240 nan 0.000 0.489 13 G N 2.406 111.405 108.800 0.331 0.000 2.584 13 G HA2 -0.135 3.821 3.960 -0.005 0.000 0.229 13 G HA3 -0.135 3.821 3.960 -0.005 0.000 0.229 13 G C -0.788 174.393 174.900 0.467 0.000 1.320 13 G CA 0.037 45.339 45.100 0.337 0.000 0.891 13 G HN 1.045 nan 8.290 nan 0.000 0.573 14 W N 1.224 122.685 121.300 0.268 0.000 2.520 14 W HA 0.738 5.396 4.660 -0.004 0.000 0.323 14 W C -0.400 176.346 176.519 0.378 0.000 1.062 14 W CA -0.875 56.639 57.345 0.282 0.000 1.215 14 W CB 1.249 30.822 29.460 0.188 0.000 1.340 14 W HN 0.816 nan 8.180 nan 0.000 0.516 15 M N 8.265 127.584 119.600 -0.468 0.000 2.327 15 M HA 0.203 4.680 4.480 -0.005 0.000 0.298 15 M C -0.481 175.328 176.300 -0.819 0.000 1.065 15 M CA -0.318 54.799 55.300 -0.305 0.000 0.916 15 M CB 1.414 33.920 32.600 -0.158 0.000 1.630 15 M HN 0.633 nan 8.290 nan 0.000 0.442 16 N N 2.232 120.532 118.700 -0.667 0.000 2.129 16 N HA 0.270 5.007 4.740 -0.005 0.000 0.125 16 N C -1.028 173.944 175.510 -0.898 0.000 1.571 16 N CA -0.376 51.793 53.050 -1.470 0.000 1.136 16 N CB -0.367 37.331 38.487 -1.315 0.000 1.205 16 N HN 0.489 nan 8.380 nan 0.000 0.298 17 D N 2.995 123.078 120.400 -0.527 0.000 2.472 17 D HA 0.180 4.817 4.640 -0.005 0.000 0.237 17 D C -2.056 174.109 176.300 -0.225 0.000 1.141 17 D CA -0.447 53.380 54.000 -0.289 0.000 0.875 17 D CB -0.014 40.684 40.800 -0.171 0.000 1.192 17 D HN 0.299 nan 8.370 nan 0.000 0.450 18 P HA 0.103 nan 4.420 nan 0.000 0.271 18 P C -0.542 176.598 177.300 -0.267 0.000 1.216 18 P CA -0.266 62.719 63.100 -0.192 0.000 0.771 18 P CB 0.770 32.371 31.700 -0.164 0.000 0.864 19 N N 0.894 119.372 118.700 -0.370 0.000 2.312 19 N HA 0.412 5.148 4.740 -0.005 0.000 0.296 19 N C 0.616 175.924 175.510 -0.336 0.000 1.193 19 N CA -0.150 52.552 53.050 -0.579 0.000 0.773 19 N CB 1.316 38.906 38.487 -1.495 0.000 1.435 19 N HN 0.579 nan 8.380 nan 0.000 0.484 20 G N 0.452 109.130 108.800 -0.203 0.000 2.341 20 G HA2 -0.260 3.696 3.960 -0.005 0.000 0.292 20 G HA3 -0.260 3.696 3.960 -0.005 0.000 0.292 20 G C -0.228 174.810 174.900 0.229 0.000 1.021 20 G CA 0.183 45.339 45.100 0.094 0.000 0.905 20 G HN 0.449 nan 8.290 nan 0.000 0.508 21 L N -0.398 120.815 121.223 -0.017 0.000 2.477 21 L HA 0.559 4.895 4.340 -0.005 0.000 0.272 21 L C 0.767 177.703 176.870 0.108 0.000 1.157 21 L CA 0.115 54.782 54.840 -0.288 0.000 0.889 21 L CB 0.719 42.180 42.059 -0.996 0.000 1.158 21 L HN 0.358 nan 8.230 nan 0.000 0.473 22 I N 3.033 123.925 120.570 0.535 0.000 2.787 22 I HA 0.291 4.458 4.170 -0.005 0.000 0.294 22 I C -1.528 175.129 176.117 0.900 0.000 1.365 22 I CA -0.633 61.123 61.300 0.759 0.000 1.029 22 I CB 2.431 40.742 38.000 0.519 0.000 1.313 22 I HN 0.339 nan 8.210 nan 0.000 0.431 23 F N 8.022 128.333 119.950 0.602 0.000 2.375 23 F HA 0.466 4.989 4.527 -0.006 0.000 0.362 23 F C -1.379 174.634 175.800 0.354 0.000 1.129 23 F CA -0.225 57.930 58.000 0.259 0.000 1.154 23 F CB 0.535 39.508 39.000 -0.046 0.000 1.205 23 F HN 0.492 nan 8.300 nan 0.000 0.513 24 W N 8.132 129.260 121.300 -0.287 0.000 2.900 24 W HA 0.393 5.049 4.660 -0.006 0.000 0.336 24 W C -0.513 175.811 176.519 -0.325 0.000 1.064 24 W CA -1.388 55.832 57.345 -0.209 0.000 1.237 24 W CB 0.971 30.370 29.460 -0.101 0.000 1.391 24 W HN 0.561 nan 8.180 nan 0.000 0.468 25 K N 4.806 124.693 120.400 -0.856 0.000 3.156 25 K HA -0.213 4.104 4.320 -0.005 0.000 0.266 25 K C 0.864 177.150 176.600 -0.524 0.000 0.966 25 K CA 1.337 57.173 56.287 -0.753 0.000 0.719 25 K CB -1.537 30.358 32.500 -1.009 0.000 1.333 25 K HN 1.352 nan 8.250 nan 0.000 0.468 26 G N -0.352 107.999 108.800 -0.749 0.000 2.179 26 G HA2 -0.335 3.621 3.960 -0.005 0.000 0.260 26 G HA3 -0.335 3.621 3.960 -0.005 0.000 0.260 26 G C -0.123 174.486 174.900 -0.486 0.000 0.977 26 G CA 0.941 45.701 45.100 -0.567 0.000 0.641 26 G HN 0.389 nan 8.290 nan 0.000 0.533 27 K N -0.884 119.173 120.400 -0.572 0.000 2.435 27 K HA 0.562 4.879 4.320 -0.005 0.000 0.251 27 K C -1.162 175.439 176.600 0.003 0.000 0.954 27 K CA -1.005 55.206 56.287 -0.127 0.000 0.820 27 K CB 1.613 34.162 32.500 0.081 0.000 1.292 27 K HN 0.074 nan 8.250 nan 0.000 0.436 28 Y N 1.350 121.854 120.300 0.341 0.000 2.383 28 Y HA 0.176 4.723 4.550 -0.005 0.000 0.344 28 Y C 0.029 176.267 175.900 0.564 0.000 0.986 28 Y CA -0.374 58.034 58.100 0.514 0.000 1.175 28 Y CB 0.420 39.029 38.460 0.249 0.000 1.152 28 Y HN 0.424 nan 8.280 nan 0.000 0.511 29 H N 3.605 123.089 119.070 0.689 0.000 2.489 29 H HA 0.471 5.024 4.556 -0.005 0.000 0.322 29 H C -0.573 174.990 175.328 0.391 0.000 1.091 29 H CA -0.683 55.655 56.048 0.483 0.000 1.291 29 H CB 1.262 31.265 29.762 0.400 0.000 1.436 29 H HN 0.666 nan 8.280 nan 0.000 0.480 30 M N 4.473 124.163 119.600 0.150 0.000 2.197 30 M HA 0.426 4.903 4.480 -0.005 0.000 0.301 30 M C -1.732 174.398 176.300 -0.282 0.000 0.987 30 M CA -0.453 54.775 55.300 -0.120 0.000 0.921 30 M CB 0.730 33.045 32.600 -0.475 0.000 1.569 30 M HN 0.354 nan 8.290 nan 0.000 0.431 31 F N 3.756 123.627 119.950 -0.133 0.000 2.410 31 F HA 0.775 5.300 4.527 -0.005 0.000 0.324 31 F C -0.549 175.065 175.800 -0.309 0.000 1.093 31 F CA -0.261 57.580 58.000 -0.266 0.000 1.028 31 F CB 1.136 39.899 39.000 -0.396 0.000 1.309 31 F HN 0.573 nan 8.300 nan 0.000 0.499 32 Y N -2.166 117.960 120.300 -0.290 0.000 2.565 32 Y HA 0.371 4.918 4.550 -0.005 0.000 0.330 32 Y C -1.315 174.415 175.900 -0.283 0.000 1.150 32 Y CA -1.747 56.145 58.100 -0.345 0.000 1.055 32 Y CB 0.479 38.804 38.460 -0.224 0.000 1.337 32 Y HN 0.374 nan 8.280 nan 0.000 0.457 33 Q N 2.491 122.213 119.800 -0.130 0.000 2.263 33 Q HA 0.080 4.417 4.340 -0.005 0.000 0.289 33 Q C -1.529 174.629 176.000 0.263 0.000 1.061 33 Q CA 0.711 56.519 55.803 0.009 0.000 0.927 33 Q CB 0.713 29.467 28.738 0.027 0.000 1.154 33 Q HN 0.750 nan 8.270 nan 0.000 0.378 34 Y N 2.890 123.228 120.300 0.064 0.000 2.441 34 Y HA 0.268 4.815 4.550 -0.005 0.000 0.334 34 Y C -1.247 174.704 175.900 0.085 0.000 1.061 34 Y CA -1.797 56.385 58.100 0.135 0.000 1.032 34 Y CB 1.435 39.895 38.460 0.001 0.000 1.266 34 Y HN 0.529 nan 8.280 nan 0.000 0.441 35 N N 7.959 126.643 118.700 -0.027 0.000 2.626 35 N HA 0.412 5.149 4.740 -0.005 0.000 0.249 35 N C -2.389 172.858 175.510 -0.438 0.000 1.021 35 N CA -2.546 50.351 53.050 -0.256 0.000 0.886 35 N CB 1.845 40.275 38.487 -0.095 0.000 1.149 35 N HN 0.313 nan 8.380 nan 0.000 0.517 36 P HA -0.071 nan 4.420 nan 0.000 0.230 36 P C 0.675 177.899 177.300 -0.127 0.000 1.158 36 P CA 0.764 63.566 63.100 -0.496 0.000 0.769 36 P CB 0.500 31.935 31.700 -0.441 0.000 0.807 37 R N 0.583 121.021 120.500 -0.104 0.000 2.115 37 R HA 0.016 4.352 4.340 -0.005 0.000 0.226 37 R C 0.955 177.267 176.300 0.019 0.000 1.100 37 R CA 0.992 57.075 56.100 -0.030 0.000 0.980 37 R CB -0.249 30.027 30.300 -0.040 0.000 0.875 37 R HN 0.389 nan 8.270 nan 0.000 0.445 38 K N -1.327 119.102 120.400 0.049 0.000 2.642 38 K HA 0.233 4.550 4.320 -0.005 0.000 0.290 38 K C -2.881 173.829 176.600 0.183 0.000 1.006 38 K CA -1.540 54.804 56.287 0.095 0.000 0.869 38 K CB 1.665 34.200 32.500 0.058 0.000 1.499 38 K HN -0.315 nan 8.250 nan 0.000 0.403 39 P HA 0.106 nan 4.420 nan 0.000 0.235 39 P C -1.098 176.447 177.300 0.409 0.000 1.725 39 P CA 0.281 63.587 63.100 0.344 0.000 0.894 39 P CB 0.058 31.895 31.700 0.229 0.000 1.704 40 E N -0.756 119.584 120.200 0.234 0.000 2.393 40 E HA 0.171 4.518 4.350 -0.005 0.000 0.273 40 E C -0.988 175.369 176.600 -0.405 0.000 0.918 40 E CA -0.862 55.484 56.400 -0.091 0.000 0.773 40 E CB 1.235 30.899 29.700 -0.061 0.000 1.275 40 E HN 0.082 nan 8.360 nan 0.000 0.451 41 W N 1.278 121.893 121.300 -1.142 0.000 2.193 41 W HA 0.386 5.042 4.660 -0.006 0.000 0.338 41 W C 0.356 176.662 176.519 -0.354 0.000 1.310 41 W CA 1.544 58.333 57.345 -0.928 0.000 1.243 41 W CB 0.574 29.589 29.460 -0.743 0.000 1.165 41 W HN 0.615 nan 8.180 nan 0.000 0.566 42 G N 3.251 111.435 108.800 -1.027 0.000 2.358 42 G HA2 0.080 4.036 3.960 -0.005 0.000 0.303 42 G HA3 0.080 4.036 3.960 -0.005 0.000 0.303 42 G C -0.664 173.828 174.900 -0.680 0.000 1.537 42 G CA -0.637 43.938 45.100 -0.875 0.000 0.928 42 G HN 0.753 nan 8.290 nan 0.000 0.656 43 N N -0.663 117.760 118.700 -0.461 0.000 2.699 43 N HA -0.174 4.563 4.740 -0.005 0.000 0.256 43 N C 0.477 175.866 175.510 -0.201 0.000 0.993 43 N CA 0.750 53.670 53.050 -0.218 0.000 0.759 43 N CB -0.640 37.774 38.487 -0.123 0.000 0.906 43 N HN 0.603 nan 8.380 nan 0.000 0.541 44 I N 0.378 120.805 120.570 -0.238 0.000 2.556 44 I HA 0.070 4.237 4.170 -0.005 0.000 0.284 44 I C 1.143 177.274 176.117 0.023 0.000 1.114 44 I CA -0.216 60.991 61.300 -0.154 0.000 1.418 44 I CB 0.109 38.018 38.000 -0.153 0.000 1.394 44 I HN 0.309 nan 8.210 nan 0.000 0.552 45 C N 5.651 124.953 119.300 0.004 0.000 2.668 45 C HA 0.487 4.944 4.460 -0.005 0.000 0.355 45 C C -0.401 174.688 174.990 0.166 0.000 1.277 45 C CA -0.715 58.294 59.018 -0.014 0.000 1.787 45 C CB 1.662 29.256 27.740 -0.243 0.000 2.233 45 C HN 0.701 nan 8.230 nan 0.000 0.495 46 W N 1.619 122.752 121.300 -0.277 0.000 2.283 46 W HA 0.519 5.177 4.660 -0.005 0.000 0.317 46 W C 0.656 176.972 176.519 -0.338 0.000 1.042 46 W CA -0.333 56.840 57.345 -0.286 0.000 1.348 46 W CB 0.309 29.556 29.460 -0.354 0.000 1.216 46 W HN 0.929 nan 8.180 nan 0.000 0.404 47 G N 1.562 110.068 108.800 -0.490 0.000 2.651 47 G HA2 0.255 4.212 3.960 -0.005 0.000 0.260 47 G HA3 0.255 4.212 3.960 -0.005 0.000 0.260 47 G C -1.274 173.257 174.900 -0.614 0.000 1.216 47 G CA -0.268 44.286 45.100 -0.910 0.000 0.913 47 G HN 0.616 nan 8.290 nan 0.000 0.535 48 H N -1.099 117.739 119.070 -0.387 0.000 2.947 48 H HA 0.548 5.101 4.556 -0.005 0.000 0.354 48 H C -0.710 174.576 175.328 -0.071 0.000 1.085 48 H CA -0.529 55.344 56.048 -0.291 0.000 1.253 48 H CB 1.704 31.361 29.762 -0.175 0.000 1.757 48 H HN 0.815 nan 8.280 nan 0.000 0.523 49 A N 3.811 126.574 122.820 -0.095 0.000 2.566 49 A HA 0.711 5.028 4.320 -0.005 0.000 0.292 49 A C -1.610 175.900 177.584 -0.123 0.000 1.112 49 A CA -0.546 51.395 52.037 -0.159 0.000 0.707 49 A CB 2.100 20.836 19.000 -0.440 0.000 1.302 49 A HN 0.434 nan 8.150 nan 0.000 0.409 50 V N 0.512 120.462 119.914 0.060 0.000 3.012 50 V HA 0.822 4.939 4.120 -0.005 0.000 0.307 50 V C -0.743 175.438 176.094 0.143 0.000 1.166 50 V CA 0.394 62.725 62.300 0.051 0.000 0.974 50 V CB 2.436 34.057 31.823 -0.338 0.000 1.040 50 V HN 1.906 nan 8.190 nan 0.000 0.428 51 S N 2.582 118.263 115.700 -0.031 0.000 2.588 51 S HA 0.582 5.048 4.470 -0.005 0.000 0.275 51 S C -0.371 174.200 174.600 -0.047 0.000 1.130 51 S CA -0.646 57.384 58.200 -0.283 0.000 0.855 51 S CB 1.959 64.530 63.200 -1.048 0.000 1.116 51 S HN 0.639 nan 8.310 nan 0.000 0.472 52 D N 0.775 121.152 120.400 -0.039 0.000 2.323 52 D HA 0.086 4.723 4.640 -0.005 0.000 0.209 52 D C 0.441 176.849 176.300 0.181 0.000 0.973 52 D CA 1.090 55.141 54.000 0.084 0.000 0.874 52 D CB -0.021 40.794 40.800 0.025 0.000 0.930 52 D HN 0.798 nan 8.370 nan 0.000 0.521 53 D N -0.862 119.517 120.400 -0.034 0.000 2.672 53 D HA 0.030 4.667 4.640 -0.005 0.000 0.287 53 D C 1.028 177.017 176.300 -0.519 0.000 1.559 53 D CA -0.365 53.537 54.000 -0.164 0.000 0.796 53 D CB -0.535 40.195 40.800 -0.115 0.000 1.181 53 D HN 0.029 nan 8.370 nan 0.000 0.458 54 L N -0.758 119.975 121.223 -0.816 0.000 4.884 54 L HA -0.297 4.039 4.340 -0.005 0.000 0.430 54 L C 0.626 177.032 176.870 -0.773 0.000 1.087 54 L CA 0.883 55.180 54.840 -0.906 0.000 1.033 54 L CB -1.465 40.100 42.059 -0.822 0.000 2.030 54 L HN 0.191 nan 8.230 nan 0.000 0.762 55 V N -2.887 116.502 119.914 -0.874 0.000 3.102 55 V HA 0.134 4.251 4.120 -0.005 0.000 0.225 55 V C 0.967 176.517 176.094 -0.907 0.000 1.301 55 V CA 0.333 62.187 62.300 -0.742 0.000 1.308 55 V CB 0.177 31.598 31.823 -0.669 0.000 1.129 55 V HN 0.265 nan 8.190 nan 0.000 0.502 56 H N 0.272 118.974 119.070 -0.615 0.000 2.882 56 H HA 0.163 4.715 4.556 -0.007 0.000 0.258 56 H C -0.857 174.188 175.328 -0.473 0.000 1.579 56 H CA -0.753 55.014 56.048 -0.469 0.000 1.340 56 H CB -0.500 29.074 29.762 -0.313 0.000 1.645 56 H HN 0.395 nan 8.280 nan 0.000 0.541 57 W N 2.369 123.541 121.300 -0.213 0.000 2.202 57 W HA 0.338 4.995 4.660 -0.006 0.000 0.332 57 W C 0.645 177.088 176.519 -0.127 0.000 1.263 57 W CA -0.548 56.710 57.345 -0.145 0.000 1.223 57 W CB 0.941 30.384 29.460 -0.027 0.000 1.128 57 W HN 0.209 nan 8.180 nan 0.000 0.573 58 R N 1.338 121.962 120.500 0.206 0.000 2.621 58 R HA 0.292 4.629 4.340 -0.005 0.000 0.292 58 R C -1.030 175.354 176.300 0.141 0.000 0.969 58 R CA -1.260 54.925 56.100 0.141 0.000 0.887 58 R CB 1.470 31.820 30.300 0.084 0.000 1.180 58 R HN 0.533 nan 8.270 nan 0.000 0.450 59 H N 1.663 120.897 119.070 0.274 0.000 2.764 59 H HA 0.132 4.685 4.556 -0.005 0.000 0.341 59 H C -0.208 175.161 175.328 0.070 0.000 1.072 59 H CA -0.004 56.160 56.048 0.193 0.000 1.444 59 H CB 0.650 30.496 29.762 0.140 0.000 1.458 59 H HN -0.031 nan 8.280 nan 0.000 0.572 60 L N 4.329 125.628 121.223 0.126 0.000 2.286 60 L HA 0.418 4.755 4.340 -0.005 0.000 0.265 60 L C -1.967 174.972 176.870 0.115 0.000 1.012 60 L CA -2.792 52.058 54.840 0.017 0.000 0.818 60 L CB 0.796 42.666 42.059 -0.313 0.000 1.337 60 L HN 0.564 nan 8.230 nan 0.000 0.438 61 P HA 0.075 nan 4.420 nan 0.000 0.267 61 P C -0.689 176.740 177.300 0.216 0.000 1.200 61 P CA -0.336 62.880 63.100 0.193 0.000 0.772 61 P CB 0.283 32.111 31.700 0.213 0.000 0.855 62 V N 2.218 122.237 119.914 0.175 0.000 2.617 62 V HA 0.010 4.127 4.120 -0.005 0.000 0.304 62 V C 1.456 177.583 176.094 0.055 0.000 1.040 62 V CA 1.295 63.627 62.300 0.054 0.000 1.149 62 V CB 0.106 31.868 31.823 -0.101 0.000 0.914 62 V HN 0.779 nan 8.190 nan 0.000 0.487 63 A N 5.976 128.789 122.820 -0.013 0.000 1.871 63 A HA 0.373 4.689 4.320 -0.005 0.000 0.211 63 A C 0.664 178.081 177.584 -0.279 0.000 1.207 63 A CA 0.593 52.552 52.037 -0.129 0.000 0.620 63 A CB 0.078 18.880 19.000 -0.330 0.000 0.860 63 A HN 0.625 nan 8.150 nan 0.000 0.450 64 L N -0.333 120.668 121.223 -0.369 0.000 2.362 64 L HA 0.560 4.897 4.340 -0.005 0.000 0.275 64 L C -1.487 175.177 176.870 -0.343 0.000 0.998 64 L CA -0.783 53.809 54.840 -0.413 0.000 0.820 64 L CB 1.713 43.279 42.059 -0.822 0.000 1.270 64 L HN 0.315 nan 8.230 nan 0.000 0.415 65 Y N 1.979 122.192 120.300 -0.145 0.000 2.509 65 Y HA 0.523 5.069 4.550 -0.005 0.000 0.341 65 Y C -2.020 173.867 175.900 -0.021 0.000 1.038 65 Y CA -2.298 55.770 58.100 -0.054 0.000 1.089 65 Y CB 1.407 39.849 38.460 -0.031 0.000 1.241 65 Y HN 0.385 nan 8.280 nan 0.000 0.468 66 P HA 0.076 nan 4.420 nan 0.000 0.272 66 P C -0.326 177.093 177.300 0.198 0.000 1.223 66 P CA -0.087 63.191 63.100 0.296 0.000 0.784 66 P CB 1.235 33.094 31.700 0.266 0.000 0.923 67 D N 0.092 120.596 120.400 0.172 0.000 2.312 67 D HA -0.037 4.599 4.640 -0.005 0.000 0.211 67 D C 0.417 176.741 176.300 0.040 0.000 0.964 67 D CA 1.364 55.389 54.000 0.041 0.000 0.877 67 D CB 0.085 40.861 40.800 -0.040 0.000 0.924 67 D HN 0.597 nan 8.370 nan 0.000 0.515 68 D N -2.005 118.450 120.400 0.092 0.000 2.838 68 D HA 0.120 4.757 4.640 -0.005 0.000 0.334 68 D C 0.536 176.909 176.300 0.121 0.000 1.315 68 D CA -0.572 53.485 54.000 0.095 0.000 0.917 68 D CB 0.686 41.546 40.800 0.099 0.000 1.435 68 D HN -0.410 nan 8.370 nan 0.000 0.517 69 E N -0.758 119.494 120.200 0.088 0.000 2.358 69 E HA -0.012 4.335 4.350 -0.005 0.000 0.195 69 E C 1.054 177.688 176.600 0.056 0.000 1.010 69 E CA 1.355 57.791 56.400 0.061 0.000 0.856 69 E CB -0.221 29.501 29.700 0.037 0.000 0.795 69 E HN 0.655 nan 8.360 nan 0.000 0.504 70 T N -2.325 112.275 114.554 0.076 0.000 3.145 70 T HA 0.180 4.526 4.350 -0.005 0.000 0.255 70 T C 0.213 174.800 174.700 -0.189 0.000 1.039 70 T CA -0.295 61.783 62.100 -0.037 0.000 0.928 70 T CB -0.080 68.731 68.868 -0.094 0.000 1.029 70 T HN -0.047 nan 8.240 nan 0.000 0.554 71 H N -0.348 118.685 119.070 -0.061 0.000 2.834 71 H HA 0.769 5.322 4.556 -0.006 0.000 0.369 71 H C 0.132 175.445 175.328 -0.026 0.000 1.174 71 H CA -0.411 55.537 56.048 -0.166 0.000 1.165 71 H CB 1.974 31.535 29.762 -0.335 0.000 1.820 71 H HN 0.376 nan 8.280 nan 0.000 0.558 72 G N -0.155 108.709 108.800 0.107 0.000 2.667 72 G HA2 0.460 4.416 3.960 -0.005 0.000 0.298 72 G HA3 0.460 4.416 3.960 -0.005 0.000 0.298 72 G C -1.405 173.701 174.900 0.343 0.000 1.377 72 G CA -0.668 44.591 45.100 0.266 0.000 0.964 72 G HN 0.496 nan 8.290 nan 0.000 0.493 73 V N 2.994 123.151 119.914 0.405 0.000 2.299 73 V HA 0.304 4.421 4.120 -0.005 0.000 0.255 73 V C -0.128 176.354 176.094 0.646 0.000 1.100 73 V CA -0.581 61.962 62.300 0.406 0.000 0.938 73 V CB -0.667 31.159 31.823 0.005 0.000 1.139 73 V HN 0.475 nan 8.190 nan 0.000 0.490 74 F N 1.600 121.771 119.950 0.369 0.000 2.299 74 F HA 0.371 4.895 4.527 -0.005 0.000 0.293 74 F C 1.460 177.544 175.800 0.472 0.000 1.252 74 F CA -0.619 57.587 58.000 0.343 0.000 1.160 74 F CB 0.488 39.626 39.000 0.230 0.000 1.405 74 F HN 0.342 nan 8.300 nan 0.000 0.517 75 S N -0.655 115.305 115.700 0.433 0.000 2.589 75 S HA 0.560 5.027 4.470 -0.005 0.000 0.265 75 S C 0.367 175.210 174.600 0.406 0.000 1.342 75 S CA 0.277 58.644 58.200 0.278 0.000 1.005 75 S CB 0.720 63.961 63.200 0.068 0.000 0.909 75 S HN 0.966 nan 8.310 nan 0.000 0.555 76 G N 0.096 109.100 108.800 0.341 0.000 2.340 76 G HA2 0.533 4.489 3.960 -0.005 0.000 0.299 76 G HA3 0.533 4.489 3.960 -0.005 0.000 0.299 76 G C -1.149 173.903 174.900 0.254 0.000 1.291 76 G CA -0.147 45.180 45.100 0.378 0.000 0.841 76 G HN 0.988 nan 8.290 nan 0.000 0.500 77 S N -1.499 114.348 115.700 0.245 0.000 2.745 77 S HA 0.950 5.417 4.470 -0.005 0.000 0.306 77 S C -0.355 174.319 174.600 0.124 0.000 1.137 77 S CA 0.003 58.288 58.200 0.142 0.000 0.900 77 S CB 1.798 65.059 63.200 0.102 0.000 1.176 77 S HN 2.353 nan 8.310 nan 0.000 0.520 78 A N 0.219 123.082 122.820 0.071 0.000 2.414 78 A HA 0.861 5.177 4.320 -0.005 0.000 0.306 78 A C -0.387 177.088 177.584 -0.183 0.000 1.054 78 A CA -0.522 51.508 52.037 -0.010 0.000 0.724 78 A CB 1.335 20.375 19.000 0.066 0.000 1.267 78 A HN 1.995 nan 8.150 nan 0.000 0.418 79 V N -0.909 118.787 119.914 -0.364 0.000 3.141 79 V HA 0.828 4.944 4.120 -0.005 0.000 0.312 79 V C -0.542 175.347 176.094 -0.341 0.000 1.157 79 V CA -0.768 60.991 62.300 -0.902 0.000 1.041 79 V CB 1.756 33.060 31.823 -0.865 0.000 1.071 79 V HN 0.991 nan 8.190 nan 0.000 0.441 80 E N 1.352 121.465 120.200 -0.144 0.000 2.158 80 E HA 0.558 4.905 4.350 -0.005 0.000 0.271 80 E C -1.089 175.755 176.600 0.407 0.000 0.911 80 E CA -0.738 55.864 56.400 0.336 0.000 0.767 80 E CB 1.612 31.666 29.700 0.591 0.000 1.120 80 E HN 0.781 nan 8.360 nan 0.000 0.405 81 K N 4.185 124.820 120.400 0.392 0.000 2.507 81 K HA 0.169 4.485 4.320 -0.005 0.000 0.251 81 K C -1.085 175.731 176.600 0.360 0.000 0.943 81 K CA -0.454 56.026 56.287 0.321 0.000 0.794 81 K CB 0.974 33.427 32.500 -0.078 0.000 1.188 81 K HN 0.586 nan 8.250 nan 0.000 0.428 82 D N 3.098 123.664 120.400 0.276 0.000 2.911 82 D HA -0.210 4.426 4.640 -0.005 0.000 0.227 82 D C 0.686 177.127 176.300 0.235 0.000 1.164 82 D CA 1.674 55.812 54.000 0.230 0.000 0.782 82 D CB -1.231 39.704 40.800 0.226 0.000 1.094 82 D HN 1.104 nan 8.370 nan 0.000 0.425 83 G N -0.624 108.336 108.800 0.267 0.000 2.234 83 G HA2 -0.377 3.580 3.960 -0.005 0.000 0.260 83 G HA3 -0.377 3.580 3.960 -0.005 0.000 0.260 83 G C 0.347 175.505 174.900 0.430 0.000 0.987 83 G CA 0.903 46.160 45.100 0.261 0.000 0.625 83 G HN 0.507 nan 8.290 nan 0.000 0.532 84 K N 0.089 120.732 120.400 0.405 0.000 2.098 84 K HA 0.652 4.969 4.320 -0.005 0.000 0.261 84 K C 0.385 177.083 176.600 0.163 0.000 0.987 84 K CA -0.703 55.753 56.287 0.282 0.000 0.916 84 K CB 1.365 33.880 32.500 0.025 0.000 1.039 84 K HN 0.223 nan 8.250 nan 0.000 0.455 85 M N 2.846 122.228 119.600 -0.364 0.000 2.180 85 M HA 0.288 4.765 4.480 -0.005 0.000 0.358 85 M C -1.526 174.474 176.300 -0.499 0.000 1.233 85 M CA -0.185 54.747 55.300 -0.613 0.000 1.114 85 M CB 0.313 32.198 32.600 -1.193 0.000 1.594 85 M HN 0.425 nan 8.290 nan 0.000 0.467 86 F N 5.220 125.016 119.950 -0.257 0.000 2.507 86 F HA 0.500 5.024 4.527 -0.006 0.000 0.325 86 F C -0.749 174.922 175.800 -0.215 0.000 1.116 86 F CA -0.604 57.269 58.000 -0.213 0.000 0.930 86 F CB 1.533 40.369 39.000 -0.274 0.000 1.146 86 F HN 0.395 nan 8.300 nan 0.000 0.447 87 L N 4.563 125.759 121.223 -0.046 0.000 2.307 87 L HA 0.707 5.044 4.340 -0.005 0.000 0.284 87 L C -0.892 175.961 176.870 -0.027 0.000 1.023 87 L CA -1.052 53.711 54.840 -0.129 0.000 0.810 87 L CB 1.535 43.328 42.059 -0.445 0.000 1.231 87 L HN 0.252 nan 8.230 nan 0.000 0.423 88 V N 3.617 123.526 119.914 -0.007 0.000 2.409 88 V HA 0.525 4.642 4.120 -0.005 0.000 0.291 88 V C -0.813 175.297 176.094 0.027 0.000 1.020 88 V CA -0.669 61.589 62.300 -0.070 0.000 0.848 88 V CB 1.121 32.860 31.823 -0.141 0.000 0.990 88 V HN 0.676 nan 8.190 nan 0.000 0.430 89 Y N 0.994 121.196 120.300 -0.163 0.000 2.625 89 Y HA 0.772 5.318 4.550 -0.005 0.000 0.338 89 Y C -0.300 175.577 175.900 -0.038 0.000 1.123 89 Y CA -1.225 56.838 58.100 -0.061 0.000 1.046 89 Y CB 1.320 39.617 38.460 -0.272 0.000 1.299 89 Y HN 0.345 nan 8.280 nan 0.000 0.464 90 T N 2.580 117.262 114.554 0.213 0.000 2.780 90 T HA 0.187 4.533 4.350 -0.005 0.000 0.294 90 T C -1.458 173.447 174.700 0.342 0.000 0.949 90 T CA -0.062 62.121 62.100 0.138 0.000 1.074 90 T CB -0.040 68.926 68.868 0.165 0.000 0.910 90 T HN 0.537 nan 8.240 nan 0.000 0.501 91 Y N 3.910 124.243 120.300 0.056 0.000 2.326 91 Y HA 0.456 5.003 4.550 -0.006 0.000 0.337 91 Y C -0.790 175.135 175.900 0.042 0.000 1.023 91 Y CA -1.877 56.298 58.100 0.125 0.000 1.143 91 Y CB 0.475 38.992 38.460 0.095 0.000 1.183 91 Y HN 0.654 nan 8.280 nan 0.000 0.485 92 Y N 6.500 126.475 120.300 -0.542 0.000 2.393 92 Y HA 0.583 5.130 4.550 -0.005 0.000 0.341 92 Y C -0.835 174.688 175.900 -0.629 0.000 0.988 92 Y CA -1.065 56.627 58.100 -0.679 0.000 1.078 92 Y CB 0.918 38.543 38.460 -1.393 0.000 1.203 92 Y HN 0.656 nan 8.280 nan 0.000 0.453 93 R N 4.519 124.363 120.500 -1.093 0.000 2.445 93 R HA 0.275 4.612 4.340 -0.005 0.000 0.308 93 R C -1.110 174.549 176.300 -1.068 0.000 0.961 93 R CA -0.733 54.731 56.100 -1.061 0.000 0.862 93 R CB 0.745 30.587 30.300 -0.763 0.000 1.144 93 R HN 0.760 nan 8.270 nan 0.000 0.447 94 D N 4.709 124.732 120.400 -0.629 0.000 2.378 94 D HA 0.092 4.729 4.640 -0.005 0.000 0.238 94 D C -2.236 173.887 176.300 -0.296 0.000 1.180 94 D CA -1.116 52.711 54.000 -0.290 0.000 0.895 94 D CB 0.689 41.432 40.800 -0.095 0.000 1.192 94 D HN 0.326 nan 8.370 nan 0.000 0.438 95 P HA 0.129 nan 4.420 nan 0.000 0.276 95 P C -0.424 176.794 177.300 -0.136 0.000 1.243 95 P CA -0.129 62.887 63.100 -0.140 0.000 0.768 95 P CB 0.597 32.257 31.700 -0.068 0.000 0.856 96 T N 0.199 114.646 114.554 -0.179 0.000 2.841 96 T HA 0.455 4.802 4.350 -0.005 0.000 0.276 96 T C -0.317 174.262 174.700 -0.201 0.000 1.003 96 T CA -0.857 61.080 62.100 -0.271 0.000 0.995 96 T CB 0.254 68.893 68.868 -0.382 0.000 1.260 96 T HN 0.407 nan 8.240 nan 0.000 0.581 97 H N 0.909 119.955 119.070 -0.040 0.000 2.911 97 H HA 0.587 5.139 4.556 -0.005 0.000 0.273 97 H C 0.649 175.958 175.328 -0.032 0.000 1.157 97 H CA -0.664 55.365 56.048 -0.032 0.000 1.402 97 H CB -0.438 29.310 29.762 -0.025 0.000 1.463 97 H HN 0.729 nan 8.280 nan 0.000 0.475 98 N N 1.142 119.859 118.700 0.028 0.000 2.986 98 N HA -0.168 4.568 4.740 -0.005 0.000 0.171 98 N C -0.787 174.699 175.510 -0.039 0.000 1.260 98 N CA 0.325 53.375 53.050 0.000 0.000 1.095 98 N CB -0.419 38.077 38.487 0.014 0.000 0.990 98 N HN 0.518 nan 8.380 nan 0.000 0.572 99 K N 0.888 121.243 120.400 -0.076 0.000 2.427 99 K HA 0.619 4.936 4.320 -0.005 0.000 0.252 99 K C 0.297 176.830 176.600 -0.111 0.000 0.931 99 K CA -0.318 55.912 56.287 -0.096 0.000 0.793 99 K CB 2.452 34.880 32.500 -0.120 0.000 1.211 99 K HN 0.095 nan 8.250 nan 0.000 0.426 100 G N 0.929 109.667 108.800 -0.104 0.000 2.531 100 G HA2 0.157 4.114 3.960 -0.005 0.000 0.281 100 G HA3 0.157 4.114 3.960 -0.005 0.000 0.281 100 G C -0.636 174.161 174.900 -0.171 0.000 1.382 100 G CA -0.467 44.564 45.100 -0.114 0.000 1.045 100 G HN 0.729 nan 8.290 nan 0.000 0.533 101 E N -0.824 119.265 120.200 -0.186 0.000 2.343 101 E HA 0.413 4.759 4.350 -0.005 0.000 0.269 101 E C -0.638 175.793 176.600 -0.281 0.000 1.047 101 E CA -0.439 55.766 56.400 -0.325 0.000 0.874 101 E CB 1.290 30.801 29.700 -0.316 0.000 1.033 101 E HN 0.327 nan 8.360 nan 0.000 0.409 102 K N 2.446 122.608 120.400 -0.397 0.000 2.443 102 K HA 0.248 4.565 4.320 -0.005 0.000 0.252 102 K C -1.462 175.002 176.600 -0.228 0.000 0.933 102 K CA -0.553 55.594 56.287 -0.233 0.000 0.792 102 K CB 1.775 34.163 32.500 -0.187 0.000 1.185 102 K HN 0.614 nan 8.250 nan 0.000 0.425 103 E N 2.062 122.240 120.200 -0.036 0.000 2.218 103 E HA 0.238 4.584 4.350 -0.005 0.000 0.263 103 E C -1.063 175.620 176.600 0.138 0.000 0.879 103 E CA -0.699 55.730 56.400 0.047 0.000 0.762 103 E CB 2.117 31.911 29.700 0.157 0.000 1.166 103 E HN 0.702 nan 8.360 nan 0.000 0.415 104 T N 0.088 114.682 114.554 0.068 0.000 2.926 104 T HA 0.482 4.829 4.350 -0.005 0.000 0.289 104 T C -0.526 174.121 174.700 -0.088 0.000 1.054 104 T CA -1.164 60.964 62.100 0.045 0.000 1.015 104 T CB 1.553 70.453 68.868 0.053 0.000 1.167 104 T HN 0.116 nan 8.240 nan 0.000 0.526 105 Q N 0.153 119.840 119.800 -0.188 0.000 2.316 105 Q HA 0.624 4.961 4.340 -0.005 0.000 0.264 105 Q C -0.910 174.866 176.000 -0.373 0.000 0.987 105 Q CA -0.496 55.097 55.803 -0.349 0.000 0.852 105 Q CB 1.604 30.056 28.738 -0.477 0.000 1.287 105 Q HN 0.849 nan 8.270 nan 0.000 0.448 106 C N 0.887 119.819 119.300 -0.614 0.000 2.971 106 C HA 0.846 5.303 4.460 -0.005 0.000 0.310 106 C C -0.123 174.468 174.990 -0.664 0.000 1.285 106 C CA -0.624 58.008 59.018 -0.644 0.000 1.593 106 C CB 2.353 29.590 27.740 -0.838 0.000 2.076 106 C HN 0.630 nan 8.230 nan 0.000 0.472 107 V N 1.454 121.220 119.914 -0.247 0.000 2.735 107 V HA 0.789 4.906 4.120 -0.005 0.000 0.310 107 V C -0.641 175.540 176.094 0.145 0.000 1.061 107 V CA -0.409 61.884 62.300 -0.011 0.000 0.913 107 V CB 1.866 33.758 31.823 0.115 0.000 1.005 107 V HN 0.689 nan 8.190 nan 0.000 0.428 108 V N 4.565 124.575 119.914 0.160 0.000 2.876 108 V HA 0.618 4.735 4.120 -0.005 0.000 0.312 108 V C -0.468 175.615 176.094 -0.019 0.000 1.085 108 V CA -0.562 61.793 62.300 0.091 0.000 0.945 108 V CB 2.182 34.013 31.823 0.013 0.000 1.017 108 V HN 0.827 nan 8.190 nan 0.000 0.428 109 M N 2.989 122.504 119.600 -0.141 0.000 2.535 109 M HA 0.704 5.181 4.480 -0.005 0.000 0.314 109 M C -1.104 174.941 176.300 -0.425 0.000 1.153 109 M CA -0.116 54.867 55.300 -0.528 0.000 0.924 109 M CB 1.989 34.231 32.600 -0.597 0.000 1.710 109 M HN 0.713 nan 8.290 nan 0.000 0.451 110 S N 2.016 117.363 115.700 -0.588 0.000 2.575 110 S HA 0.437 4.903 4.470 -0.005 0.000 0.278 110 S C 0.068 174.414 174.600 -0.422 0.000 1.139 110 S CA -0.466 57.369 58.200 -0.608 0.000 0.954 110 S CB 1.389 63.941 63.200 -1.081 0.000 1.054 110 S HN 0.807 nan 8.310 nan 0.000 0.483 111 E N 2.232 122.295 120.200 -0.228 0.000 2.340 111 E HA -0.010 4.337 4.350 -0.005 0.000 0.194 111 E C 0.673 177.380 176.600 0.178 0.000 0.996 111 E CA 0.387 56.785 56.400 -0.003 0.000 0.869 111 E CB 0.108 29.806 29.700 -0.004 0.000 0.835 111 E HN 0.717 nan 8.360 nan 0.000 0.493 112 N N -0.846 117.889 118.700 0.058 0.000 2.159 112 N HA 0.070 4.807 4.740 -0.005 0.000 0.217 112 N C 1.167 176.815 175.510 0.230 0.000 1.223 112 N CA 0.665 53.840 53.050 0.209 0.000 0.896 112 N CB 0.927 39.461 38.487 0.078 0.000 1.064 112 N HN 0.118 nan 8.380 nan 0.000 0.518 113 G N 0.138 108.839 108.800 -0.164 0.000 2.179 113 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.260 113 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.260 113 G C 0.316 175.280 174.900 0.106 0.000 0.977 113 G CA 0.718 45.738 45.100 -0.133 0.000 0.641 113 G HN 0.306 nan 8.290 nan 0.000 0.533 114 L N -0.006 121.168 121.223 -0.081 0.000 2.694 114 L HA 0.420 4.757 4.340 -0.005 0.000 0.228 114 L C 0.206 177.089 176.870 0.023 0.000 1.048 114 L CA 0.650 55.568 54.840 0.130 0.000 0.887 114 L CB 0.250 42.388 42.059 0.132 0.000 1.265 114 L HN 0.149 nan 8.230 nan 0.000 0.492 115 D N -0.330 119.916 120.400 -0.257 0.000 2.256 115 D HA 0.451 5.087 4.640 -0.005 0.000 0.240 115 D C -1.025 175.008 176.300 -0.445 0.000 1.062 115 D CA 0.001 53.903 54.000 -0.164 0.000 0.832 115 D CB 1.556 42.304 40.800 -0.087 0.000 1.135 115 D HN -0.204 nan 8.370 nan 0.000 0.484 116 F N 0.804 120.728 119.950 -0.042 0.000 2.507 116 F HA 0.368 4.891 4.527 -0.006 0.000 0.325 116 F C 0.246 175.987 175.800 -0.098 0.000 1.116 116 F CA -1.135 56.801 58.000 -0.108 0.000 0.930 116 F CB 1.966 40.882 39.000 -0.140 0.000 1.146 116 F HN 0.038 nan 8.300 nan 0.000 0.447 117 V N 0.216 120.145 119.914 0.026 0.000 2.656 117 V HA 0.617 4.734 4.120 -0.005 0.000 0.307 117 V C -0.615 175.486 176.094 0.010 0.000 1.051 117 V CA -1.343 60.956 62.300 -0.001 0.000 0.893 117 V CB 1.617 33.421 31.823 -0.032 0.000 0.999 117 V HN 0.668 nan 8.190 nan 0.000 0.426 118 K N 3.171 123.572 120.400 0.001 0.000 2.350 118 K HA 0.304 4.621 4.320 -0.005 0.000 0.279 118 K C -0.603 176.025 176.600 0.047 0.000 1.027 118 K CA -0.324 55.972 56.287 0.015 0.000 0.969 118 K CB 0.540 33.014 32.500 -0.044 0.000 0.954 118 K HN 0.795 nan 8.250 nan 0.000 0.474 119 Y N 3.198 123.472 120.300 -0.044 0.000 2.544 119 Y HA -0.100 4.447 4.550 -0.005 0.000 0.330 119 Y C 0.749 176.575 175.900 -0.123 0.000 1.136 119 Y CA -0.023 58.025 58.100 -0.087 0.000 1.417 119 Y CB 0.318 38.747 38.460 -0.051 0.000 1.229 119 Y HN 0.699 nan 8.280 nan 0.000 0.532 120 D N 3.650 123.675 120.400 -0.626 0.000 2.178 120 D HA -0.124 4.513 4.640 -0.005 0.000 0.201 120 D C 1.786 177.675 176.300 -0.685 0.000 0.980 120 D CA 1.680 55.351 54.000 -0.548 0.000 0.842 120 D CB -0.209 40.339 40.800 -0.420 0.000 0.948 120 D HN 0.869 nan 8.370 nan 0.000 0.472 121 G N 0.260 108.255 108.800 -1.341 0.000 3.181 121 G HA2 -0.088 3.869 3.960 -0.005 0.000 0.219 121 G HA3 -0.088 3.869 3.960 -0.005 0.000 0.219 121 G C 0.598 175.310 174.900 -0.313 0.000 1.182 121 G CA -0.342 44.286 45.100 -0.787 0.000 0.791 121 G HN 0.061 nan 8.290 nan 0.000 0.537 122 N N 2.032 120.590 118.700 -0.235 0.000 2.407 122 N HA 0.168 4.905 4.740 -0.005 0.000 0.250 122 N C -2.073 173.386 175.510 -0.084 0.000 1.236 122 N CA -0.734 52.278 53.050 -0.063 0.000 0.879 122 N CB 0.942 39.374 38.487 -0.092 0.000 1.088 122 N HN 0.136 nan 8.380 nan 0.000 0.450 123 P HA 0.087 nan 4.420 nan 0.000 0.278 123 P C 0.838 178.143 177.300 0.009 0.000 1.238 123 P CA -0.396 62.679 63.100 -0.042 0.000 0.794 123 P CB 1.124 32.805 31.700 -0.033 0.000 0.955 124 V N 2.624 122.546 119.914 0.013 0.000 2.427 124 V HA -0.066 4.051 4.120 -0.005 0.000 0.248 124 V C 1.057 177.180 176.094 0.048 0.000 1.051 124 V CA 1.403 63.757 62.300 0.090 0.000 1.048 124 V CB -0.287 31.596 31.823 0.100 0.000 0.666 124 V HN 0.425 nan 8.190 nan 0.000 0.456 125 I N -0.269 120.251 120.570 -0.083 0.000 2.468 125 I HA 0.212 4.379 4.170 -0.005 0.000 0.284 125 I C 1.022 177.144 176.117 0.009 0.000 1.038 125 I CA 0.098 61.360 61.300 -0.063 0.000 1.083 125 I CB 1.932 39.767 38.000 -0.274 0.000 1.223 125 I HN 0.101 nan 8.210 nan 0.000 0.443 126 S N 4.895 120.622 115.700 0.045 0.000 2.446 126 S HA 0.156 4.622 4.470 -0.005 0.000 0.225 126 S C 0.517 175.147 174.600 0.050 0.000 1.016 126 S CA 0.270 58.495 58.200 0.042 0.000 0.943 126 S CB 0.003 63.221 63.200 0.030 0.000 0.786 126 S HN 0.677 nan 8.310 nan 0.000 0.508 127 K N 0.137 120.559 120.400 0.036 0.000 2.555 127 K HA 0.604 4.921 4.320 -0.005 0.000 0.279 127 K C -3.591 172.843 176.600 -0.277 0.000 0.986 127 K CA -2.452 53.794 56.287 -0.068 0.000 0.880 127 K CB 0.312 32.759 32.500 -0.087 0.000 1.474 127 K HN -0.157 nan 8.250 nan 0.000 0.433 128 P HA 0.061 nan 4.420 nan 0.000 0.270 128 P C -1.891 175.098 177.300 -0.518 0.000 1.223 128 P CA -1.004 61.442 63.100 -1.090 0.000 0.785 128 P CB 0.047 31.156 31.700 -0.985 0.000 0.923 129 P HA 0.003 nan 4.420 nan 0.000 0.224 129 P C -0.011 177.084 177.300 -0.343 0.000 1.157 129 P CA 1.278 64.066 63.100 -0.521 0.000 0.799 129 P CB 0.668 31.570 31.700 -1.329 0.000 0.809 130 E N -0.679 119.339 120.200 -0.304 0.000 2.370 130 E HA 0.352 4.699 4.350 -0.005 0.000 0.259 130 E C -0.172 176.329 176.600 -0.165 0.000 0.947 130 E CA -0.915 55.380 56.400 -0.175 0.000 0.809 130 E CB 1.383 31.011 29.700 -0.119 0.000 1.300 130 E HN -0.024 nan 8.360 nan 0.000 0.419 131 E N -0.380 119.754 120.200 -0.109 0.000 2.250 131 E HA 0.351 4.698 4.350 -0.005 0.000 0.265 131 E C 0.410 176.960 176.600 -0.084 0.000 1.033 131 E CA -0.062 56.282 56.400 -0.093 0.000 0.888 131 E CB 1.445 31.108 29.700 -0.062 0.000 1.151 131 E HN 0.800 nan 8.360 nan 0.000 0.412 132 G N 1.294 110.056 108.800 -0.064 0.000 2.212 132 G HA2 -0.291 3.666 3.960 -0.005 0.000 0.266 132 G HA3 -0.291 3.666 3.960 -0.005 0.000 0.266 132 G C 0.551 175.372 174.900 -0.132 0.000 0.978 132 G CA 0.930 45.998 45.100 -0.054 0.000 0.632 132 G HN 0.549 nan 8.290 nan 0.000 0.537 133 T N 1.648 116.107 114.554 -0.158 0.000 2.817 133 T HA 0.603 4.949 4.350 -0.005 0.000 0.293 133 T C 0.330 174.948 174.700 -0.137 0.000 0.964 133 T CA 0.434 62.401 62.100 -0.222 0.000 1.085 133 T CB 0.320 69.084 68.868 -0.174 0.000 0.921 133 T HN 0.738 nan 8.240 nan 0.000 0.502 134 H N 1.541 120.636 119.070 0.041 0.000 2.960 134 H HA 0.608 5.160 4.556 -0.006 0.000 0.303 134 H C 0.410 175.825 175.328 0.146 0.000 1.412 134 H CA -0.879 55.218 56.048 0.082 0.000 1.227 134 H CB 0.928 30.720 29.762 0.049 0.000 1.912 134 H HN 0.877 nan 8.280 nan 0.000 0.583 135 A N 0.098 123.155 122.820 0.395 0.000 2.640 135 A HA -0.279 4.037 4.320 -0.005 0.000 0.300 135 A C -0.309 177.451 177.584 0.294 0.000 1.499 135 A CA 0.927 53.148 52.037 0.307 0.000 0.759 135 A CB -2.729 16.435 19.000 0.274 0.000 1.048 135 A HN 0.565 nan 8.150 nan 0.000 0.450 136 F N 1.787 121.814 119.950 0.128 0.000 2.567 136 F HA 0.542 5.066 4.527 -0.005 0.000 0.352 136 F C 0.782 176.633 175.800 0.084 0.000 1.229 136 F CA 0.093 58.141 58.000 0.080 0.000 1.228 136 F CB -0.299 38.725 39.000 0.040 0.000 1.568 136 F HN 0.657 nan 8.300 nan 0.000 0.634 137 R N 2.172 122.607 120.500 -0.108 0.000 2.747 137 R HA 0.442 4.778 4.340 -0.005 0.000 0.272 137 R C -1.561 174.720 176.300 -0.032 0.000 1.032 137 R CA -0.823 55.231 56.100 -0.078 0.000 0.896 137 R CB 0.780 31.176 30.300 0.159 0.000 1.253 137 R HN 0.195 nan 8.270 nan 0.000 0.461 138 D N -0.076 120.340 120.400 0.027 0.000 2.897 138 D HA -0.063 4.573 4.640 -0.005 0.000 0.250 138 D C -2.444 173.852 176.300 -0.008 0.000 1.086 138 D CA 0.435 54.468 54.000 0.054 0.000 0.799 138 D CB -0.864 39.978 40.800 0.070 0.000 1.043 138 D HN 0.495 nan 8.370 nan 0.000 0.427 139 P HA 0.097 nan 4.420 nan 0.000 0.276 139 P C -0.022 177.261 177.300 -0.028 0.000 1.253 139 P CA -0.008 63.021 63.100 -0.119 0.000 0.766 139 P CB 0.897 32.443 31.700 -0.258 0.000 0.845 140 K N 3.783 124.189 120.400 0.010 0.000 2.367 140 K HA 0.356 4.673 4.320 -0.005 0.000 0.263 140 K C -1.033 175.632 176.600 0.109 0.000 1.000 140 K CA -0.805 55.525 56.287 0.072 0.000 0.891 140 K CB 1.222 33.779 32.500 0.096 0.000 1.117 140 K HN 0.200 nan 8.250 nan 0.000 0.443 141 V N 5.377 125.373 119.914 0.136 0.000 2.435 141 V HA 0.426 4.543 4.120 -0.005 0.000 0.290 141 V C 0.173 176.499 176.094 0.386 0.000 1.030 141 V CA -0.877 61.562 62.300 0.231 0.000 0.881 141 V CB 1.531 33.443 31.823 0.148 0.000 0.983 141 V HN 0.880 nan 8.190 nan 0.000 0.445 142 N N 4.127 123.119 118.700 0.487 0.000 3.157 142 N HA 0.481 5.217 4.740 -0.005 0.000 0.291 142 N C -1.096 174.705 175.510 0.484 0.000 1.515 142 N CA -1.074 52.343 53.050 0.611 0.000 0.807 142 N CB 1.392 40.136 38.487 0.429 0.000 1.672 142 N HN 0.267 nan 8.380 nan 0.000 0.592 143 R N -0.187 120.487 120.500 0.291 0.000 2.407 143 R HA 0.642 4.978 4.340 -0.005 0.000 0.303 143 R C -0.882 175.415 176.300 -0.006 0.000 0.981 143 R CA -0.503 55.586 56.100 -0.018 0.000 0.905 143 R CB 0.695 30.898 30.300 -0.162 0.000 1.099 143 R HN 0.725 nan 8.270 nan 0.000 0.459 144 S N 1.584 117.258 115.700 -0.043 0.000 2.548 144 S HA 0.213 4.680 4.470 -0.005 0.000 0.278 144 S C -1.003 173.571 174.600 -0.043 0.000 1.150 144 S CA -0.655 57.533 58.200 -0.020 0.000 0.907 144 S CB 0.485 63.705 63.200 0.033 0.000 1.108 144 S HN 0.726 nan 8.310 nan 0.000 0.459 145 N N 2.145 120.819 118.700 -0.043 0.000 2.725 145 N HA -0.169 4.568 4.740 -0.005 0.000 0.249 145 N C 0.618 176.085 175.510 -0.071 0.000 1.103 145 N CA 1.865 54.889 53.050 -0.043 0.000 0.707 145 N CB -1.482 36.992 38.487 -0.020 0.000 1.043 145 N HN 1.633 nan 8.380 nan 0.000 0.553 146 G N -0.955 107.778 108.800 -0.111 0.000 2.179 146 G HA2 -0.336 3.621 3.960 -0.005 0.000 0.257 146 G HA3 -0.336 3.621 3.960 -0.005 0.000 0.257 146 G C -0.100 174.679 174.900 -0.202 0.000 1.010 146 G CA 1.010 46.021 45.100 -0.148 0.000 0.736 146 G HN 0.992 nan 8.290 nan 0.000 0.513 147 E N -1.429 118.634 120.200 -0.227 0.000 2.445 147 E HA 0.611 4.957 4.350 -0.005 0.000 0.273 147 E C -0.909 175.501 176.600 -0.317 0.000 0.961 147 E CA -1.712 54.542 56.400 -0.243 0.000 0.807 147 E CB 0.964 30.616 29.700 -0.080 0.000 1.362 147 E HN 0.204 nan 8.360 nan 0.000 0.453 148 W N 0.834 122.103 121.300 -0.052 0.000 2.365 148 W HA 0.480 5.136 4.660 -0.006 0.000 0.316 148 W C 0.524 177.145 176.519 0.171 0.000 1.164 148 W CA -0.659 56.701 57.345 0.026 0.000 1.204 148 W CB 1.241 30.628 29.460 -0.121 0.000 1.213 148 W HN 0.149 nan 8.180 nan 0.000 0.539 149 R N 3.323 124.122 120.500 0.498 0.000 2.562 149 R HA 0.570 4.907 4.340 -0.005 0.000 0.298 149 R C -0.841 175.730 176.300 0.450 0.000 0.961 149 R CA -1.056 55.303 56.100 0.432 0.000 0.881 149 R CB 1.929 32.389 30.300 0.267 0.000 1.159 149 R HN 0.573 nan 8.270 nan 0.000 0.450 150 M N 4.622 124.458 119.600 0.392 0.000 2.259 150 M HA 0.311 4.787 4.480 -0.005 0.000 0.304 150 M C -1.233 175.165 176.300 0.164 0.000 1.019 150 M CA -0.907 54.482 55.300 0.148 0.000 0.922 150 M CB 1.689 34.127 32.600 -0.270 0.000 1.600 150 M HN 0.416 nan 8.290 nan 0.000 0.433 151 V N 3.839 123.825 119.914 0.120 0.000 2.435 151 V HA 0.691 4.807 4.120 -0.005 0.000 0.290 151 V C -0.998 175.140 176.094 0.074 0.000 1.030 151 V CA -0.647 61.730 62.300 0.127 0.000 0.881 151 V CB 1.467 33.361 31.823 0.119 0.000 0.983 151 V HN 0.925 nan 8.190 nan 0.000 0.445 152 L N 3.995 125.279 121.223 0.103 0.000 2.365 152 L HA 0.812 5.149 4.340 -0.005 0.000 0.273 152 L C 0.885 177.812 176.870 0.095 0.000 1.000 152 L CA -0.463 54.396 54.840 0.032 0.000 0.819 152 L CB 2.122 44.148 42.059 -0.054 0.000 1.284 152 L HN 0.956 nan 8.230 nan 0.000 0.418 153 G N 1.030 109.875 108.800 0.075 0.000 2.539 153 G HA2 0.543 4.499 3.960 -0.005 0.000 0.258 153 G HA3 0.543 4.499 3.960 -0.005 0.000 0.258 153 G C -0.433 174.557 174.900 0.150 0.000 1.202 153 G CA 0.209 45.378 45.100 0.115 0.000 0.851 153 G HN 0.683 nan 8.290 nan 0.000 0.556 154 S N -0.929 114.863 115.700 0.152 0.000 2.636 154 S HA 0.777 5.244 4.470 -0.005 0.000 0.266 154 S C -0.609 174.042 174.600 0.085 0.000 1.147 154 S CA -0.269 58.025 58.200 0.157 0.000 0.815 154 S CB 1.464 64.780 63.200 0.193 0.000 1.119 154 S HN 1.830 nan 8.310 nan 0.000 0.470 155 G N 0.129 108.930 108.800 0.001 0.000 2.701 155 G HA2 0.613 4.569 3.960 -0.005 0.000 0.300 155 G HA3 0.613 4.569 3.960 -0.005 0.000 0.300 155 G C -1.835 172.890 174.900 -0.293 0.000 1.410 155 G CA -0.758 44.288 45.100 -0.090 0.000 1.014 155 G HN 0.747 nan 8.290 nan 0.000 0.509 156 K N 2.031 122.322 120.400 -0.182 0.000 2.274 156 K HA 0.425 4.742 4.320 -0.005 0.000 0.262 156 K C -0.395 176.128 176.600 -0.128 0.000 0.961 156 K CA -0.520 55.662 56.287 -0.174 0.000 0.833 156 K CB 0.827 33.274 32.500 -0.089 0.000 1.102 156 K HN 0.404 nan 8.250 nan 0.000 0.436 157 D N 3.763 124.090 120.400 -0.122 0.000 2.811 157 D HA -0.174 4.463 4.640 -0.005 0.000 0.231 157 D C -0.713 175.611 176.300 0.039 0.000 1.157 157 D CA 1.248 55.235 54.000 -0.022 0.000 0.716 157 D CB -0.640 40.148 40.800 -0.020 0.000 1.077 157 D HN 0.822 nan 8.370 nan 0.000 0.428 158 E N -2.130 118.134 120.200 0.107 0.000 2.360 158 E HA -0.293 4.054 4.350 -0.005 0.000 0.238 158 E C 1.060 177.704 176.600 0.072 0.000 1.186 158 E CA 1.720 58.215 56.400 0.159 0.000 0.719 158 E CB -0.890 28.893 29.700 0.138 0.000 1.236 158 E HN 0.697 nan 8.360 nan 0.000 0.386 159 K N -0.420 120.003 120.400 0.038 0.000 2.757 159 K HA 0.374 4.691 4.320 -0.005 0.000 0.201 159 K C 0.363 176.969 176.600 0.009 0.000 1.495 159 K CA 0.233 56.531 56.287 0.017 0.000 1.090 159 K CB 0.887 33.388 32.500 0.002 0.000 1.796 159 K HN 0.117 nan 8.250 nan 0.000 0.523 160 I N 1.189 121.754 120.570 -0.008 0.000 2.582 160 I HA 0.509 4.676 4.170 -0.005 0.000 0.292 160 I C -0.798 175.307 176.117 -0.019 0.000 1.066 160 I CA -1.099 60.190 61.300 -0.019 0.000 1.053 160 I CB 2.012 39.986 38.000 -0.045 0.000 1.241 160 I HN 0.294 nan 8.210 nan 0.000 0.421 161 G N 6.620 115.418 108.800 -0.005 0.000 2.415 161 G HA2 0.581 4.538 3.960 -0.005 0.000 0.269 161 G HA3 0.581 4.538 3.960 -0.005 0.000 0.269 161 G C -0.785 174.100 174.900 -0.025 0.000 1.209 161 G CA -0.486 44.624 45.100 0.016 0.000 0.835 161 G HN 0.656 nan 8.290 nan 0.000 0.534 162 R N 0.635 121.141 120.500 0.010 0.000 2.771 162 R HA 0.514 4.851 4.340 -0.005 0.000 0.274 162 R C -1.515 174.836 176.300 0.086 0.000 0.987 162 R CA -0.898 55.211 56.100 0.016 0.000 0.908 162 R CB 2.656 32.965 30.300 0.015 0.000 1.213 162 R HN 0.334 nan 8.270 nan 0.000 0.468 163 V N 3.778 123.764 119.914 0.120 0.000 2.384 163 V HA 0.398 4.515 4.120 -0.005 0.000 0.287 163 V C -0.047 176.146 176.094 0.166 0.000 1.020 163 V CA -0.697 61.690 62.300 0.145 0.000 0.850 163 V CB 1.386 33.291 31.823 0.136 0.000 0.987 163 V HN 0.471 nan 8.190 nan 0.000 0.436 164 L N 5.139 126.491 121.223 0.215 0.000 2.360 164 L HA 0.653 4.990 4.340 -0.005 0.000 0.271 164 L C -0.615 176.409 176.870 0.256 0.000 1.057 164 L CA -0.739 54.269 54.840 0.279 0.000 0.803 164 L CB 1.581 43.916 42.059 0.461 0.000 1.207 164 L HN 0.428 nan 8.230 nan 0.000 0.445 165 L N 1.955 123.270 121.223 0.154 0.000 2.362 165 L HA 0.533 4.870 4.340 -0.005 0.000 0.275 165 L C -1.362 175.550 176.870 0.070 0.000 0.998 165 L CA 0.015 54.941 54.840 0.143 0.000 0.820 165 L CB 1.403 43.496 42.059 0.057 0.000 1.270 165 L HN 0.287 nan 8.230 nan 0.000 0.415 166 Y N 1.717 122.153 120.300 0.226 0.000 2.524 166 Y HA 0.753 5.300 4.550 -0.006 0.000 0.344 166 Y C 0.383 176.567 175.900 0.473 0.000 1.012 166 Y CA -0.628 57.680 58.100 0.347 0.000 1.068 166 Y CB 2.487 41.152 38.460 0.342 0.000 1.249 166 Y HN 0.662 nan 8.280 nan 0.000 0.468 167 T N -1.539 113.378 114.554 0.604 0.000 2.930 167 T HA 0.796 5.143 4.350 -0.005 0.000 0.290 167 T C -0.737 174.083 174.700 0.200 0.000 1.052 167 T CA -0.955 61.399 62.100 0.423 0.000 1.017 167 T CB 1.894 70.884 68.868 0.203 0.000 1.137 167 T HN 0.565 nan 8.240 nan 0.000 0.511 168 S N -0.754 114.866 115.700 -0.133 0.000 2.542 168 S HA 0.345 4.812 4.470 -0.005 0.000 0.276 168 S C -0.747 173.735 174.600 -0.196 0.000 1.148 168 S CA -0.672 57.243 58.200 -0.475 0.000 0.886 168 S CB 1.541 63.746 63.200 -1.658 0.000 1.109 168 S HN 0.733 nan 8.310 nan 0.000 0.458 169 D N 1.718 122.029 120.400 -0.148 0.000 2.354 169 D HA 0.080 4.717 4.640 -0.005 0.000 0.209 169 D C 0.558 176.852 176.300 -0.010 0.000 1.015 169 D CA 0.560 54.531 54.000 -0.050 0.000 0.867 169 D CB 0.298 41.069 40.800 -0.049 0.000 0.933 169 D HN 0.763 nan 8.370 nan 0.000 0.520 170 D N -0.456 119.846 120.400 -0.163 0.000 2.538 170 D HA 0.001 4.638 4.640 -0.005 0.000 0.241 170 D C 1.307 177.066 176.300 -0.902 0.000 1.297 170 D CA -0.427 53.398 54.000 -0.291 0.000 0.804 170 D CB 0.166 40.907 40.800 -0.097 0.000 1.122 170 D HN -0.074 nan 8.370 nan 0.000 0.519 171 L N -1.145 119.442 121.223 -1.060 0.000 5.060 171 L HA -0.288 4.048 4.340 -0.005 0.000 0.408 171 L C 0.056 176.338 176.870 -0.980 0.000 0.917 171 L CA 1.353 55.395 54.840 -1.329 0.000 1.627 171 L CB -1.477 39.558 42.059 -1.706 0.000 1.732 171 L HN 0.160 nan 8.230 nan 0.000 0.611 172 F N -1.715 117.925 119.950 -0.517 0.000 2.592 172 F HA 0.339 4.863 4.527 -0.005 0.000 0.280 172 F C 1.371 176.953 175.800 -0.363 0.000 1.083 172 F CA -0.007 57.739 58.000 -0.423 0.000 1.365 172 F CB -0.007 38.680 39.000 -0.521 0.000 1.100 172 F HN 0.078 nan 8.300 nan 0.000 0.633 173 H N -0.951 118.050 119.070 -0.114 0.000 2.551 173 H HA 0.212 4.765 4.556 -0.005 0.000 0.321 173 H C -1.324 173.886 175.328 -0.197 0.000 1.028 173 H CA -0.846 55.198 56.048 -0.007 0.000 1.215 173 H CB 0.660 30.446 29.762 0.040 0.000 1.414 173 H HN 0.036 nan 8.280 nan 0.000 0.480 174 W N 2.247 123.660 121.300 0.189 0.000 2.627 174 W HA 0.394 5.050 4.660 -0.006 0.000 0.339 174 W C 0.142 176.842 176.519 0.300 0.000 1.058 174 W CA -0.808 56.669 57.345 0.220 0.000 1.223 174 W CB 1.684 31.247 29.460 0.172 0.000 1.389 174 W HN 0.339 nan 8.180 nan 0.000 0.541 175 K N 2.472 123.191 120.400 0.532 0.000 2.323 175 K HA 0.266 4.582 4.320 -0.005 0.000 0.259 175 K C -1.210 175.615 176.600 0.375 0.000 0.947 175 K CA -0.894 55.622 56.287 0.381 0.000 0.819 175 K CB 1.042 33.668 32.500 0.211 0.000 1.109 175 K HN 0.485 nan 8.250 nan 0.000 0.429 176 Y N 3.352 123.701 120.300 0.081 0.000 2.442 176 Y HA 0.036 4.583 4.550 -0.006 0.000 0.330 176 Y C 0.245 176.035 175.900 -0.184 0.000 1.129 176 Y CA 0.426 58.317 58.100 -0.349 0.000 1.365 176 Y CB 0.965 39.262 38.460 -0.271 0.000 1.233 176 Y HN 0.715 nan 8.280 nan 0.000 0.529 177 E N 3.889 123.667 120.200 -0.702 0.000 2.601 177 E HA 0.304 4.651 4.350 -0.005 0.000 0.219 177 E C 0.672 176.870 176.600 -0.669 0.000 0.964 177 E CA 0.537 56.635 56.400 -0.503 0.000 1.050 177 E CB 0.465 30.046 29.700 -0.199 0.000 1.068 177 E HN 0.919 nan 8.360 nan 0.000 0.496 178 G N 1.359 109.372 108.800 -1.311 0.000 2.498 178 G HA2 0.034 3.991 3.960 -0.005 0.000 0.651 178 G HA3 0.034 3.991 3.960 -0.005 0.000 0.651 178 G C -0.891 173.841 174.900 -0.279 0.000 1.284 178 G CA -0.554 44.071 45.100 -0.793 0.000 0.950 178 G HN 0.267 nan 8.290 nan 0.000 0.511 179 A N -0.130 122.658 122.820 -0.053 0.000 2.279 179 A HA 0.642 4.959 4.320 -0.005 0.000 0.306 179 A C 1.541 179.140 177.584 0.024 0.000 1.300 179 A CA 0.184 52.247 52.037 0.044 0.000 0.925 179 A CB -0.240 18.799 19.000 0.065 0.000 1.152 179 A HN 1.909 nan 8.150 nan 0.000 0.544 180 I N 0.153 120.760 120.570 0.061 0.000 2.876 180 I HA 0.408 4.575 4.170 -0.005 0.000 0.264 180 I C 0.139 176.363 176.117 0.179 0.000 1.204 180 I CA 0.507 61.860 61.300 0.089 0.000 1.485 180 I CB 0.022 38.075 38.000 0.089 0.000 1.103 180 I HN 0.431 nan 8.210 nan 0.000 0.446 181 F N 1.942 121.875 119.950 -0.028 0.000 2.665 181 F HA 0.516 5.040 4.527 -0.005 0.000 0.308 181 F C -1.450 174.305 175.800 -0.075 0.000 1.112 181 F CA -0.867 57.099 58.000 -0.057 0.000 0.972 181 F CB 1.586 40.530 39.000 -0.094 0.000 1.295 181 F HN 0.236 nan 8.300 nan 0.000 0.440 182 E N 2.686 122.284 120.200 -1.003 0.000 2.393 182 E HA 0.447 4.794 4.350 -0.005 0.000 0.273 182 E C -2.220 173.771 176.600 -1.014 0.000 0.918 182 E CA -1.046 54.913 56.400 -0.734 0.000 0.773 182 E CB 2.781 32.267 29.700 -0.355 0.000 1.275 182 E HN 0.416 nan 8.360 nan 0.000 0.451 183 D N 1.010 121.136 120.400 -0.457 0.000 2.575 183 D HA 0.109 4.745 4.640 -0.005 0.000 0.250 183 D C -0.130 176.122 176.300 -0.079 0.000 1.279 183 D CA -0.286 53.588 54.000 -0.210 0.000 0.925 183 D CB 1.738 42.569 40.800 0.052 0.000 1.261 183 D HN 0.627 nan 8.370 nan 0.000 0.567 184 E N 1.012 121.171 120.200 -0.068 0.000 2.204 184 E HA -0.082 4.264 4.350 -0.005 0.000 0.194 184 E C 1.181 177.785 176.600 0.008 0.000 0.989 184 E CA 0.960 57.340 56.400 -0.032 0.000 0.824 184 E CB 0.435 30.116 29.700 -0.032 0.000 0.756 184 E HN 0.430 nan 8.360 nan 0.000 0.477 185 T N -0.142 114.433 114.554 0.035 0.000 3.051 185 T HA -0.063 4.283 4.350 -0.005 0.000 0.269 185 T C 0.789 175.528 174.700 0.066 0.000 1.127 185 T CA 0.928 63.060 62.100 0.053 0.000 1.107 185 T CB 0.132 69.044 68.868 0.072 0.000 0.898 185 T HN 0.033 nan 8.240 nan 0.000 0.517 186 T N -0.225 114.373 114.554 0.075 0.000 2.906 186 T HA 0.389 4.736 4.350 -0.005 0.000 0.295 186 T C 0.481 175.222 174.700 0.068 0.000 1.075 186 T CA -0.855 61.297 62.100 0.087 0.000 1.005 186 T CB 1.752 70.704 68.868 0.139 0.000 1.136 186 T HN -0.099 nan 8.240 nan 0.000 0.498 187 K N 0.652 121.095 120.400 0.073 0.000 2.186 187 K HA 0.151 4.468 4.320 -0.005 0.000 0.202 187 K C 0.671 177.325 176.600 0.090 0.000 1.052 187 K CA 0.563 56.895 56.287 0.075 0.000 0.965 187 K CB 0.240 32.791 32.500 0.086 0.000 0.746 187 K HN 0.731 nan 8.250 nan 0.000 0.457 188 E N 0.375 120.642 120.200 0.110 0.000 2.369 188 E HA 0.428 4.775 4.350 -0.005 0.000 0.270 188 E C -1.114 175.577 176.600 0.152 0.000 0.909 188 E CA -0.773 55.703 56.400 0.126 0.000 0.775 188 E CB 1.795 31.584 29.700 0.148 0.000 1.270 188 E HN -0.093 nan 8.360 nan 0.000 0.445 189 I N 1.994 122.657 120.570 0.154 0.000 2.406 189 I HA 0.301 4.468 4.170 -0.005 0.000 0.290 189 I C -0.931 175.295 176.117 0.181 0.000 0.999 189 I CA -0.913 60.506 61.300 0.198 0.000 1.124 189 I CB 1.673 39.761 38.000 0.148 0.000 1.289 189 I HN 0.495 nan 8.210 nan 0.000 0.441 190 D N 4.199 124.716 120.400 0.194 0.000 2.217 190 D HA 0.288 4.925 4.640 -0.005 0.000 0.248 190 D C 0.020 176.378 176.300 0.097 0.000 1.008 190 D CA -0.252 53.828 54.000 0.134 0.000 0.914 190 D CB 1.679 42.557 40.800 0.130 0.000 1.182 190 D HN 0.642 nan 8.370 nan 0.000 0.451 191 C N 1.255 120.593 119.300 0.063 0.000 3.727 191 C HA -0.104 4.352 4.460 -0.005 0.000 0.293 191 C C -2.082 172.952 174.990 0.073 0.000 1.339 191 C CA -1.222 57.814 59.018 0.030 0.000 2.150 191 C CB -2.702 25.003 27.740 -0.060 0.000 1.383 191 C HN 0.451 nan 8.230 nan 0.000 0.614 192 P HA 0.481 nan 4.420 nan 0.000 0.274 192 P C -0.390 176.974 177.300 0.106 0.000 1.231 192 P CA 0.733 63.911 63.100 0.131 0.000 0.790 192 P CB 0.922 32.688 31.700 0.110 0.000 0.951 193 D N 1.436 121.905 120.400 0.115 0.000 2.591 193 D HA 0.262 4.898 4.640 -0.005 0.000 0.222 193 D C -1.762 174.604 176.300 0.110 0.000 1.360 193 D CA -0.419 53.648 54.000 0.112 0.000 0.967 193 D CB 0.737 41.601 40.800 0.107 0.000 1.456 193 D HN 0.033 nan 8.370 nan 0.000 0.588 194 L N 5.261 126.551 121.223 0.112 0.000 2.265 194 L HA 0.647 4.984 4.340 -0.005 0.000 0.289 194 L C -0.716 176.218 176.870 0.106 0.000 1.033 194 L CA -0.485 54.414 54.840 0.099 0.000 0.814 194 L CB 0.955 43.073 42.059 0.098 0.000 1.203 194 L HN 0.284 nan 8.230 nan 0.000 0.423 195 V N 2.748 122.715 119.914 0.089 0.000 3.126 195 V HA 0.725 4.842 4.120 -0.005 0.000 0.314 195 V C -0.633 175.497 176.094 0.060 0.000 1.138 195 V CA -1.076 61.273 62.300 0.081 0.000 1.034 195 V CB 1.989 33.862 31.823 0.084 0.000 1.075 195 V HN 0.797 nan 8.190 nan 0.000 0.442 196 R N 1.020 121.550 120.500 0.049 0.000 2.513 196 R HA 0.763 5.100 4.340 -0.005 0.000 0.301 196 R C -1.708 174.610 176.300 0.029 0.000 0.968 196 R CA -0.663 55.459 56.100 0.036 0.000 0.872 196 R CB 1.627 31.946 30.300 0.031 0.000 1.177 196 R HN 0.895 nan 8.270 nan 0.000 0.444 197 I N 3.516 124.102 120.570 0.025 0.000 2.439 197 I HA 0.275 4.442 4.170 -0.005 0.000 0.283 197 I C 0.477 176.607 176.117 0.022 0.000 1.023 197 I CA -0.731 60.583 61.300 0.024 0.000 1.100 197 I CB 2.073 40.085 38.000 0.020 0.000 1.238 197 I HN 0.942 nan 8.210 nan 0.000 0.445 198 G N 4.622 113.435 108.800 0.022 0.000 2.352 198 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.283 198 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.283 198 G C 0.495 175.407 174.900 0.020 0.000 0.946 198 G CA 0.964 46.077 45.100 0.021 0.000 1.317 198 G HN 0.939 nan 8.290 nan 0.000 0.478 199 E N -2.151 118.060 120.200 0.018 0.000 3.916 199 E HA -0.203 4.143 4.350 -0.005 0.000 0.331 199 E C 0.776 177.390 176.600 0.024 0.000 0.729 199 E CA 2.055 58.467 56.400 0.019 0.000 1.222 199 E CB -0.493 29.218 29.700 0.018 0.000 1.633 199 E HN 0.759 nan 8.360 nan 0.000 0.437 200 K N 1.175 121.590 120.400 0.026 0.000 2.244 200 K HA 0.292 4.609 4.320 -0.005 0.000 0.260 200 K C -0.833 175.788 176.600 0.035 0.000 0.951 200 K CA -0.706 55.600 56.287 0.032 0.000 0.826 200 K CB 1.463 33.981 32.500 0.029 0.000 1.108 200 K HN -0.031 nan 8.250 nan 0.000 0.433 201 D N 3.018 123.443 120.400 0.041 0.000 2.277 201 D HA 0.301 4.938 4.640 -0.005 0.000 0.249 201 D C -0.106 176.225 176.300 0.052 0.000 1.134 201 D CA -0.115 53.912 54.000 0.045 0.000 0.863 201 D CB 1.120 41.947 40.800 0.046 0.000 1.143 201 D HN 0.299 nan 8.370 nan 0.000 0.458 202 I N 2.374 122.976 120.570 0.052 0.000 2.436 202 I HA 0.217 4.384 4.170 -0.005 0.000 0.289 202 I C -0.334 175.823 176.117 0.067 0.000 1.010 202 I CA -0.535 60.806 61.300 0.067 0.000 1.098 202 I CB 2.295 40.320 38.000 0.041 0.000 1.266 202 I HN 0.106 nan 8.210 nan 0.000 0.434 203 L N 7.553 128.811 121.223 0.059 0.000 2.277 203 L HA 0.568 4.905 4.340 -0.005 0.000 0.284 203 L C -0.603 176.361 176.870 0.157 0.000 1.028 203 L CA -0.542 54.320 54.840 0.037 0.000 0.835 203 L CB 0.751 42.715 42.059 -0.158 0.000 1.215 203 L HN 0.560 nan 8.230 nan 0.000 0.425 204 I N 5.436 126.107 120.570 0.169 0.000 2.472 204 I HA 0.343 4.510 4.170 -0.005 0.000 0.290 204 I C -0.590 175.682 176.117 0.260 0.000 1.016 204 I CA -0.259 61.148 61.300 0.178 0.000 1.348 204 I CB 1.067 39.143 38.000 0.126 0.000 1.417 204 I HN 0.499 nan 8.210 nan 0.000 0.521 205 Y N 1.653 121.970 120.300 0.030 0.000 2.677 205 Y HA 0.651 5.198 4.550 -0.005 0.000 0.334 205 Y C -1.288 174.622 175.900 0.016 0.000 1.196 205 Y CA -1.142 56.969 58.100 0.019 0.000 1.059 205 Y CB 0.884 39.369 38.460 0.042 0.000 1.315 205 Y HN 0.352 nan 8.280 nan 0.000 0.455 206 S N 1.875 117.624 115.700 0.081 0.000 2.503 206 S HA 0.713 5.180 4.470 -0.005 0.000 0.301 206 S C -0.982 173.752 174.600 0.224 0.000 1.087 206 S CA -0.723 57.454 58.200 -0.039 0.000 1.042 206 S CB 1.224 64.126 63.200 -0.496 0.000 1.043 206 S HN 0.553 nan 8.310 nan 0.000 0.489 207 I N 2.164 122.922 120.570 0.313 0.000 2.406 207 I HA 0.231 4.398 4.170 -0.005 0.000 0.290 207 I C 0.915 177.272 176.117 0.400 0.000 0.999 207 I CA -0.409 61.091 61.300 0.332 0.000 1.124 207 I CB 2.062 40.205 38.000 0.239 0.000 1.289 207 I HN 0.628 nan 8.210 nan 0.000 0.441 208 T N 1.825 116.561 114.554 0.303 0.000 2.812 208 T HA -0.127 4.220 4.350 -0.005 0.000 0.264 208 T C 1.964 176.686 174.700 0.036 0.000 1.042 208 T CA 1.656 63.845 62.100 0.149 0.000 1.140 208 T CB -0.072 68.830 68.868 0.056 0.000 0.870 208 T HN 0.783 nan 8.240 nan 0.000 0.445 209 S N 2.240 117.975 115.700 0.058 0.000 2.383 209 S HA -0.162 4.305 4.470 -0.005 0.000 0.229 209 S C 2.112 176.732 174.600 0.034 0.000 1.030 209 S CA 1.738 59.957 58.200 0.031 0.000 1.002 209 S CB -1.041 62.183 63.200 0.041 0.000 0.829 209 S HN 0.690 nan 8.310 nan 0.000 0.467 210 T N -2.117 112.473 114.554 0.060 0.000 3.054 210 T HA 0.267 4.614 4.350 -0.005 0.000 0.255 210 T C 0.287 175.020 174.700 0.055 0.000 1.035 210 T CA -0.135 61.996 62.100 0.053 0.000 0.941 210 T CB -0.472 68.433 68.868 0.060 0.000 1.026 210 T HN 0.280 nan 8.240 nan 0.000 0.533 211 N N 1.786 120.516 118.700 0.051 0.000 2.705 211 N HA -0.130 4.607 4.740 -0.005 0.000 0.255 211 N C -0.987 174.662 175.510 0.232 0.000 1.008 211 N CA 0.818 53.874 53.050 0.009 0.000 0.742 211 N CB -1.487 36.926 38.487 -0.124 0.000 0.906 211 N HN 0.580 nan 8.380 nan 0.000 0.541 212 S N -0.692 115.180 115.700 0.287 0.000 2.532 212 S HA 0.642 5.109 4.470 -0.005 0.000 0.301 212 S C 0.335 175.033 174.600 0.165 0.000 1.083 212 S CA -0.787 57.521 58.200 0.180 0.000 1.025 212 S CB 2.980 66.213 63.200 0.054 0.000 1.056 212 S HN 0.045 nan 8.310 nan 0.000 0.494 213 V N 3.378 123.355 119.914 0.104 0.000 2.347 213 V HA 0.441 4.558 4.120 -0.005 0.000 0.280 213 V C -0.639 175.398 176.094 -0.095 0.000 1.021 213 V CA -0.490 61.818 62.300 0.014 0.000 0.847 213 V CB 0.652 32.592 31.823 0.193 0.000 0.990 213 V HN 0.624 nan 8.190 nan 0.000 0.444 214 L N 5.432 126.459 121.223 -0.327 0.000 2.313 214 L HA 0.761 5.098 4.340 -0.005 0.000 0.268 214 L C -0.452 176.238 176.870 -0.299 0.000 1.010 214 L CA -0.338 54.252 54.840 -0.417 0.000 0.814 214 L CB 1.706 43.358 42.059 -0.678 0.000 1.304 214 L HN 0.675 nan 8.230 nan 0.000 0.441 215 F N -1.871 117.951 119.950 -0.213 0.000 2.588 215 F HA 0.840 5.364 4.527 -0.005 0.000 0.310 215 F C -0.650 175.154 175.800 0.007 0.000 1.082 215 F CA -0.837 57.116 58.000 -0.078 0.000 0.929 215 F CB 1.860 40.834 39.000 -0.043 0.000 1.254 215 F HN 0.221 nan 8.300 nan 0.000 0.455 216 S N 4.403 120.193 115.700 0.151 0.000 2.659 216 S HA 0.562 5.028 4.470 -0.005 0.000 0.312 216 S C -0.880 173.816 174.600 0.160 0.000 1.114 216 S CA -0.623 57.611 58.200 0.056 0.000 1.063 216 S CB 1.257 64.368 63.200 -0.149 0.000 0.996 216 S HN 0.852 nan 8.310 nan 0.000 0.478 217 M N 3.721 123.462 119.600 0.235 0.000 2.472 217 M HA 0.772 5.249 4.480 -0.005 0.000 0.331 217 M C 0.258 176.632 176.300 0.123 0.000 1.170 217 M CA 0.200 55.615 55.300 0.192 0.000 1.009 217 M CB 1.186 33.930 32.600 0.239 0.000 1.672 217 M HN 0.828 nan 8.290 nan 0.000 0.453 218 G N 2.471 111.325 108.800 0.090 0.000 2.566 218 G HA2 0.242 4.198 3.960 -0.005 0.000 0.138 218 G HA3 0.242 4.198 3.960 -0.005 0.000 0.138 218 G C -1.896 173.039 174.900 0.059 0.000 1.133 218 G CA -0.592 44.553 45.100 0.075 0.000 1.037 218 G HN 0.540 nan 8.290 nan 0.000 0.491 219 E N -0.013 120.221 120.200 0.057 0.000 2.290 219 E HA 0.418 4.765 4.350 -0.005 0.000 0.274 219 E C -1.175 175.454 176.600 0.048 0.000 0.889 219 E CA -0.562 55.867 56.400 0.047 0.000 0.760 219 E CB 2.614 32.338 29.700 0.040 0.000 1.206 219 E HN 0.433 nan 8.360 nan 0.000 0.419 220 L N 2.999 124.248 121.223 0.044 0.000 2.325 220 L HA 0.233 4.570 4.340 -0.005 0.000 0.284 220 L C -0.152 176.738 176.870 0.033 0.000 1.089 220 L CA 0.381 55.247 54.840 0.043 0.000 0.836 220 L CB 0.138 42.223 42.059 0.043 0.000 1.184 220 L HN 0.161 nan 8.230 nan 0.000 0.444 221 K N 4.607 125.026 120.400 0.032 0.000 2.471 221 K HA 0.279 4.595 4.320 -0.005 0.000 0.252 221 K C -0.508 176.102 176.600 0.017 0.000 0.938 221 K CA -0.689 55.612 56.287 0.023 0.000 0.796 221 K CB 1.855 34.369 32.500 0.023 0.000 1.161 221 K HN 0.493 nan 8.250 nan 0.000 0.425 222 E N 0.875 121.080 120.200 0.009 0.000 2.416 222 E HA -0.244 4.103 4.350 -0.005 0.000 0.249 222 E C 0.377 176.973 176.600 -0.006 0.000 1.124 222 E CA 0.533 56.933 56.400 0.001 0.000 0.732 222 E CB -1.489 28.212 29.700 0.002 0.000 1.286 222 E HN 1.177 nan 8.360 nan 0.000 0.394 223 G N -0.043 108.753 108.800 -0.006 0.000 2.153 223 G HA2 -0.340 3.616 3.960 -0.005 0.000 0.252 223 G HA3 -0.340 3.616 3.960 -0.005 0.000 0.252 223 G C -0.062 174.836 174.900 -0.003 0.000 0.994 223 G CA 0.838 45.926 45.100 -0.019 0.000 0.698 223 G HN 0.133 nan 8.290 nan 0.000 0.521 224 K N -0.619 119.792 120.400 0.020 0.000 2.513 224 K HA 0.458 4.775 4.320 -0.005 0.000 0.251 224 K C -0.723 175.917 176.600 0.067 0.000 0.939 224 K CA -1.091 55.221 56.287 0.043 0.000 0.793 224 K CB 2.274 34.792 32.500 0.030 0.000 1.241 224 K HN 0.214 nan 8.250 nan 0.000 0.431 225 L N 3.282 124.571 121.223 0.110 0.000 2.369 225 L HA 0.187 4.524 4.340 -0.005 0.000 0.279 225 L C -0.190 176.760 176.870 0.133 0.000 1.108 225 L CA 0.341 55.255 54.840 0.122 0.000 0.852 225 L CB 0.022 42.171 42.059 0.149 0.000 1.169 225 L HN 0.379 nan 8.230 nan 0.000 0.452 226 N N 4.578 123.335 118.700 0.095 0.000 2.437 226 N HA 0.170 4.907 4.740 -0.005 0.000 0.243 226 N C -1.080 174.487 175.510 0.096 0.000 1.041 226 N CA -0.253 52.850 53.050 0.087 0.000 0.940 226 N CB 1.346 39.870 38.487 0.061 0.000 1.133 226 N HN 0.379 nan 8.380 nan 0.000 0.506 227 V N 3.374 123.359 119.914 0.119 0.000 2.432 227 V HA 0.089 4.205 4.120 -0.005 0.000 0.271 227 V C 1.272 177.421 176.094 0.093 0.000 1.046 227 V CA -0.016 62.357 62.300 0.122 0.000 0.945 227 V CB 1.246 33.173 31.823 0.174 0.000 0.992 227 V HN 0.626 nan 8.190 nan 0.000 0.471 228 E N 3.032 123.285 120.200 0.088 0.000 2.099 228 E HA 0.151 4.497 4.350 -0.005 0.000 0.191 228 E C 0.202 176.850 176.600 0.082 0.000 0.962 228 E CA 0.530 56.976 56.400 0.077 0.000 0.826 228 E CB 0.390 30.134 29.700 0.073 0.000 0.788 228 E HN 0.561 nan 8.360 nan 0.000 0.461 229 K N 0.744 121.207 120.400 0.105 0.000 2.375 229 K HA 0.545 4.862 4.320 -0.005 0.000 0.249 229 K C -0.672 175.952 176.600 0.040 0.000 0.942 229 K CA -0.553 55.800 56.287 0.109 0.000 0.806 229 K CB 2.727 35.341 32.500 0.190 0.000 1.227 229 K HN -0.127 nan 8.250 nan 0.000 0.430 230 R N -0.255 120.181 120.500 -0.107 0.000 2.854 230 R HA 0.732 5.069 4.340 -0.005 0.000 0.271 230 R C -0.427 175.453 176.300 -0.699 0.000 0.994 230 R CA -0.711 55.149 56.100 -0.401 0.000 0.945 230 R CB 2.243 32.442 30.300 -0.170 0.000 1.194 230 R HN 0.882 nan 8.270 nan 0.000 0.476 231 G N 0.715 108.800 108.800 -1.191 0.000 2.341 231 G HA2 0.301 4.257 3.960 -0.005 0.000 0.299 231 G HA3 0.301 4.257 3.960 -0.005 0.000 0.299 231 G C -1.966 172.613 174.900 -0.536 0.000 1.274 231 G CA -0.899 43.750 45.100 -0.751 0.000 0.853 231 G HN 0.304 nan 8.290 nan 0.000 0.493 232 L N 0.786 121.921 121.223 -0.147 0.000 2.325 232 L HA 0.479 4.816 4.340 -0.005 0.000 0.278 232 L C 1.344 178.214 176.870 0.000 0.000 1.023 232 L CA -0.861 53.860 54.840 -0.199 0.000 0.811 232 L CB 2.013 43.716 42.059 -0.593 0.000 1.249 232 L HN 0.439 nan 8.230 nan 0.000 0.431 233 L N 0.833 122.066 121.223 0.016 0.000 2.313 233 L HA 0.090 4.427 4.340 -0.005 0.000 0.214 233 L C 0.195 176.898 176.870 -0.279 0.000 1.119 233 L CA 1.137 55.962 54.840 -0.027 0.000 0.809 233 L CB 0.037 42.142 42.059 0.077 0.000 0.933 233 L HN 0.710 nan 8.230 nan 0.000 0.449 234 D N -2.432 117.709 120.400 -0.431 0.000 2.803 234 D HA 0.129 4.766 4.640 -0.005 0.000 0.218 234 D C -0.607 175.308 176.300 -0.642 0.000 1.245 234 D CA -0.414 53.256 54.000 -0.550 0.000 0.821 234 D CB 1.300 41.619 40.800 -0.801 0.000 1.626 234 D HN -0.015 nan 8.370 nan 0.000 0.487 235 H N 0.569 119.276 119.070 -0.605 0.000 2.672 235 H HA 0.348 4.900 4.556 -0.006 0.000 0.277 235 H C 1.004 176.007 175.328 -0.542 0.000 1.074 235 H CA -0.049 55.580 56.048 -0.699 0.000 1.173 235 H CB 1.250 30.259 29.762 -1.253 0.000 1.558 235 H HN 0.307 nan 8.280 nan 0.000 0.539 236 G N -0.259 108.277 108.800 -0.439 0.000 2.532 236 G HA2 0.200 4.156 3.960 -0.005 0.000 0.291 236 G HA3 0.200 4.156 3.960 -0.005 0.000 0.291 236 G C 1.157 175.857 174.900 -0.333 0.000 1.349 236 G CA 0.091 44.809 45.100 -0.637 0.000 1.038 236 G HN 0.318 nan 8.290 nan 0.000 0.518 237 T N -3.150 111.219 114.554 -0.308 0.000 3.054 237 T HA 0.120 4.466 4.350 -0.005 0.000 0.259 237 T C 0.190 174.874 174.700 -0.027 0.000 1.092 237 T CA 0.943 63.036 62.100 -0.012 0.000 1.121 237 T CB 0.129 69.111 68.868 0.190 0.000 0.912 237 T HN 0.293 nan 8.240 nan 0.000 0.489 238 D N 0.514 120.864 120.400 -0.084 0.000 2.502 238 D HA 0.470 5.107 4.640 -0.005 0.000 0.301 238 D C -1.674 174.613 176.300 -0.022 0.000 1.202 238 D CA -0.384 53.561 54.000 -0.092 0.000 0.878 238 D CB 0.400 41.127 40.800 -0.121 0.000 1.062 238 D HN 0.316 nan 8.370 nan 0.000 0.499 239 F N 2.476 122.356 119.950 -0.117 0.000 2.730 239 F HA 0.481 5.004 4.527 -0.006 0.000 0.335 239 F C -2.061 173.810 175.800 0.118 0.000 1.212 239 F CA -0.815 57.159 58.000 -0.044 0.000 1.016 239 F CB 0.962 39.912 39.000 -0.083 0.000 1.290 239 F HN 0.017 nan 8.300 nan 0.000 0.495 240 Y N 4.149 124.217 120.300 -0.387 0.000 2.597 240 Y HA 0.557 5.103 4.550 -0.006 0.000 0.340 240 Y C 0.044 175.870 175.900 -0.122 0.000 1.097 240 Y CA -0.711 57.320 58.100 -0.115 0.000 1.037 240 Y CB 2.262 40.798 38.460 0.127 0.000 1.305 240 Y HN 0.958 nan 8.280 nan 0.000 0.463 241 A N 1.792 124.149 122.820 -0.772 0.000 2.739 241 A HA 0.039 4.356 4.320 -0.005 0.000 0.296 241 A C 0.195 177.609 177.584 -0.283 0.000 1.488 241 A CA 0.824 52.577 52.037 -0.474 0.000 0.746 241 A CB -2.099 16.783 19.000 -0.198 0.000 1.047 241 A HN 1.751 nan 8.150 nan 0.000 0.477 242 A N -0.623 122.019 122.820 -0.297 0.000 2.498 242 A HA 0.537 4.853 4.320 -0.005 0.000 0.239 242 A C 0.386 177.931 177.584 -0.065 0.000 1.068 242 A CA 1.112 53.043 52.037 -0.177 0.000 0.766 242 A CB 0.304 19.288 19.000 -0.026 0.000 1.003 242 A HN 1.259 nan 8.150 nan 0.000 0.497 243 Q N -0.008 119.774 119.800 -0.030 0.000 2.421 243 Q HA 0.581 4.918 4.340 -0.005 0.000 0.280 243 Q C -0.575 175.452 176.000 0.044 0.000 1.085 243 Q CA -0.554 55.246 55.803 -0.004 0.000 0.807 243 Q CB 2.035 30.735 28.738 -0.063 0.000 1.405 243 Q HN 0.886 nan 8.270 nan 0.000 0.419 244 T N -1.030 113.578 114.554 0.090 0.000 2.945 244 T HA 0.576 4.922 4.350 -0.005 0.000 0.286 244 T C -0.339 174.471 174.700 0.183 0.000 1.025 244 T CA -0.521 61.687 62.100 0.179 0.000 1.039 244 T CB 0.515 69.503 68.868 0.200 0.000 1.068 244 T HN 0.318 nan 8.240 nan 0.000 0.497 245 F N 1.452 121.542 119.950 0.234 0.000 2.484 245 F HA 0.410 4.933 4.527 -0.005 0.000 0.360 245 F C 0.407 176.405 175.800 0.330 0.000 1.101 245 F CA -0.910 57.280 58.000 0.316 0.000 1.251 245 F CB 0.396 39.611 39.000 0.358 0.000 1.132 245 F HN 0.598 nan 8.300 nan 0.000 0.570 246 F N 1.893 122.083 119.950 0.400 0.000 2.399 246 F HA 0.485 5.009 4.527 -0.006 0.000 0.342 246 F C 0.936 176.986 175.800 0.415 0.000 1.106 246 F CA 0.417 58.630 58.000 0.355 0.000 1.196 246 F CB 1.015 40.203 39.000 0.314 0.000 1.163 246 F HN 0.664 nan 8.300 nan 0.000 0.547 247 G N 2.498 111.193 108.800 -0.176 0.000 2.141 247 G HA2 -0.211 3.745 3.960 -0.005 0.000 0.231 247 G HA3 -0.211 3.745 3.960 -0.005 0.000 0.231 247 G C -0.055 174.934 174.900 0.149 0.000 0.984 247 G CA 0.137 45.267 45.100 0.049 0.000 0.660 247 G HN 1.067 nan 8.290 nan 0.000 0.525 248 T N -2.722 111.884 114.554 0.087 0.000 2.945 248 T HA 0.660 5.007 4.350 -0.005 0.000 0.286 248 T C 0.691 175.372 174.700 -0.031 0.000 1.025 248 T CA 0.072 62.170 62.100 -0.004 0.000 1.039 248 T CB 2.211 71.094 68.868 0.026 0.000 1.068 248 T HN -0.154 nan 8.240 nan 0.000 0.497 249 D N 0.536 120.897 120.400 -0.065 0.000 2.103 249 D HA 0.027 4.664 4.640 -0.005 0.000 0.199 249 D C 0.968 177.251 176.300 -0.029 0.000 0.978 249 D CA 1.046 55.016 54.000 -0.049 0.000 0.829 249 D CB 0.027 40.789 40.800 -0.063 0.000 0.981 249 D HN 0.504 nan 8.370 nan 0.000 0.464 250 R N 0.285 120.765 120.500 -0.033 0.000 2.679 250 R HA 0.339 4.676 4.340 -0.005 0.000 0.269 250 R C -0.227 176.096 176.300 0.037 0.000 1.076 250 R CA -0.446 55.650 56.100 -0.007 0.000 1.160 250 R CB 0.976 31.258 30.300 -0.030 0.000 1.054 250 R HN -0.175 nan 8.270 nan 0.000 0.507 251 V N 2.781 122.732 119.914 0.063 0.000 2.432 251 V HA 0.192 4.309 4.120 -0.005 0.000 0.271 251 V C -0.152 176.016 176.094 0.125 0.000 1.046 251 V CA -0.316 62.047 62.300 0.104 0.000 0.945 251 V CB 1.273 33.151 31.823 0.092 0.000 0.992 251 V HN 0.395 nan 8.190 nan 0.000 0.471 252 V N 5.851 125.881 119.914 0.193 0.000 2.487 252 V HA 0.502 4.618 4.120 -0.005 0.000 0.298 252 V C -0.278 176.028 176.094 0.352 0.000 1.028 252 V CA -0.643 61.788 62.300 0.219 0.000 0.860 252 V CB 2.040 33.944 31.823 0.135 0.000 0.991 252 V HN 0.585 nan 8.190 nan 0.000 0.427 253 V N 6.927 127.013 119.914 0.285 0.000 2.555 253 V HA 0.657 4.774 4.120 -0.005 0.000 0.302 253 V C -0.654 175.630 176.094 0.317 0.000 1.038 253 V CA -0.394 62.078 62.300 0.287 0.000 0.887 253 V CB 1.795 33.770 31.823 0.253 0.000 0.991 253 V HN 0.770 nan 8.190 nan 0.000 0.434 254 I N 5.552 126.278 120.570 0.259 0.000 2.545 254 I HA 0.703 4.869 4.170 -0.005 0.000 0.292 254 I C 0.474 176.623 176.117 0.053 0.000 1.040 254 I CA -0.478 60.952 61.300 0.216 0.000 1.068 254 I CB 2.134 40.245 38.000 0.184 0.000 1.251 254 I HN 0.738 nan 8.210 nan 0.000 0.424 255 G N 3.307 112.069 108.800 -0.062 0.000 2.511 255 G HA2 0.374 4.331 3.960 -0.005 0.000 0.318 255 G HA3 0.374 4.331 3.960 -0.005 0.000 0.318 255 G C -2.015 172.743 174.900 -0.236 0.000 1.210 255 G CA -0.507 44.287 45.100 -0.511 0.000 0.969 255 G HN 0.548 nan 8.290 nan 0.000 0.484 256 W N 1.846 122.904 121.300 -0.404 0.000 2.446 256 W HA 0.373 5.030 4.660 -0.005 0.000 0.316 256 W C 0.034 176.408 176.519 -0.242 0.000 1.376 256 W CA -1.091 56.093 57.345 -0.268 0.000 1.300 256 W CB 0.881 30.216 29.460 -0.208 0.000 1.351 256 W HN 0.185 nan 8.180 nan 0.000 0.530 257 L N 6.934 127.953 121.223 -0.340 0.000 2.583 257 L HA 0.242 4.579 4.340 -0.005 0.000 0.239 257 L C -0.127 176.344 176.870 -0.666 0.000 1.347 257 L CA 0.608 55.219 54.840 -0.381 0.000 1.246 257 L CB -1.041 40.839 42.059 -0.298 0.000 1.496 257 L HN 0.600 nan 8.230 nan 0.000 0.413 258 Q N 0.190 119.411 119.800 -0.964 0.000 2.756 258 Q HA 0.479 4.816 4.340 -0.005 0.000 0.295 258 Q C -1.673 173.750 176.000 -0.961 0.000 0.903 258 Q CA -0.668 54.478 55.803 -1.094 0.000 0.768 258 Q CB 1.768 29.401 28.738 -1.841 0.000 1.472 258 Q HN 0.209 nan 8.270 nan 0.000 0.416 259 S N 0.089 115.417 115.700 -0.621 0.000 2.532 259 S HA 0.377 4.844 4.470 -0.005 0.000 0.299 259 S C -0.385 174.050 174.600 -0.275 0.000 1.105 259 S CA -0.467 57.503 58.200 -0.382 0.000 1.018 259 S CB 0.508 63.611 63.200 -0.161 0.000 1.021 259 S HN 0.738 nan 8.310 nan 0.000 0.483 260 W N 3.542 124.806 121.300 -0.059 0.000 2.342 260 W HA -0.080 4.577 4.660 -0.004 0.000 0.297 260 W C 1.899 178.375 176.519 -0.071 0.000 1.213 260 W CA 0.688 58.056 57.345 0.038 0.000 1.251 260 W CB -0.242 29.198 29.460 -0.034 0.000 1.136 260 W HN 0.637 nan 8.180 nan 0.000 0.526 261 L N -0.257 121.023 121.223 0.095 0.000 2.083 261 L HA -0.155 4.181 4.340 -0.005 0.000 0.209 261 L C 2.218 179.038 176.870 -0.084 0.000 1.083 261 L CA 1.358 56.200 54.840 0.004 0.000 0.752 261 L CB -0.645 41.407 42.059 -0.012 0.000 0.899 261 L HN -0.033 nan 8.230 nan 0.000 0.433 262 R N -1.370 119.014 120.500 -0.192 0.000 2.362 262 R HA 0.090 4.426 4.340 -0.005 0.000 0.227 262 R C 1.936 177.777 176.300 -0.764 0.000 0.905 262 R CA 0.183 56.028 56.100 -0.426 0.000 1.067 262 R CB 0.058 30.094 30.300 -0.439 0.000 1.078 262 R HN 0.211 nan 8.270 nan 0.000 0.516 263 T N 0.546 114.845 114.554 -0.424 0.000 2.699 263 T HA -0.145 4.202 4.350 -0.005 0.000 0.268 263 T C 1.843 176.398 174.700 -0.242 0.000 1.036 263 T CA 1.838 63.764 62.100 -0.289 0.000 1.147 263 T CB -0.242 68.709 68.868 0.139 0.000 0.862 263 T HN 0.504 nan 8.240 nan 0.000 0.446 264 G N 0.594 109.295 108.800 -0.166 0.000 2.625 264 G HA2 -0.012 3.945 3.960 -0.005 0.000 0.214 264 G HA3 -0.012 3.945 3.960 -0.005 0.000 0.214 264 G C 1.229 176.037 174.900 -0.153 0.000 1.132 264 G CA 0.251 45.284 45.100 -0.112 0.000 0.782 264 G HN 0.480 nan 8.290 nan 0.000 0.538 265 L N -0.937 120.120 121.223 -0.278 0.000 2.585 265 L HA 0.312 4.649 4.340 -0.005 0.000 0.226 265 L C 0.368 177.174 176.870 -0.107 0.000 1.113 265 L CA -0.322 54.399 54.840 -0.198 0.000 0.876 265 L CB 0.001 41.940 42.059 -0.199 0.000 1.072 265 L HN 0.174 nan 8.230 nan 0.000 0.468 266 Y N 1.236 121.381 120.300 -0.258 0.000 2.334 266 Y HA 0.230 4.778 4.550 -0.004 0.000 0.328 266 Y C -1.350 174.264 175.900 -0.477 0.000 1.130 266 Y CA -2.217 55.576 58.100 -0.511 0.000 1.163 266 Y CB 1.137 39.330 38.460 -0.446 0.000 1.207 266 Y HN -0.131 nan 8.280 nan 0.000 0.471 267 P HA -0.012 nan 4.420 nan 0.000 0.267 267 P C 1.084 178.229 177.300 -0.258 0.000 1.289 267 P CA 0.513 63.431 63.100 -0.303 0.000 0.866 267 P CB 0.098 31.637 31.700 -0.267 0.000 1.309 268 T N -1.020 113.281 114.554 -0.422 0.000 2.995 268 T HA -0.138 4.208 4.350 -0.005 0.000 0.269 268 T C 1.774 176.158 174.700 -0.527 0.000 1.091 268 T CA 0.954 62.701 62.100 -0.588 0.000 1.128 268 T CB -0.729 67.374 68.868 -1.276 0.000 0.891 268 T HN 0.275 nan 8.240 nan 0.000 0.492 269 K N 1.277 121.498 120.400 -0.299 0.000 2.218 269 K HA -0.160 4.156 4.320 -0.005 0.000 0.205 269 K C 2.508 179.070 176.600 -0.063 0.000 1.046 269 K CA 1.324 57.535 56.287 -0.127 0.000 0.933 269 K CB -0.400 32.086 32.500 -0.023 0.000 0.728 269 K HN 0.348 nan 8.250 nan 0.000 0.454 270 R N 1.546 122.011 120.500 -0.058 0.000 2.120 270 R HA -0.112 4.224 4.340 -0.005 0.000 0.234 270 R C 1.302 177.618 176.300 0.027 0.000 1.123 270 R CA 1.744 57.843 56.100 -0.001 0.000 0.975 270 R CB 0.020 30.330 30.300 0.016 0.000 0.866 270 R HN 0.417 nan 8.270 nan 0.000 0.446 271 E N -1.330 118.878 120.200 0.013 0.000 2.502 271 E HA 0.069 4.416 4.350 -0.005 0.000 0.194 271 E C 0.664 177.391 176.600 0.212 0.000 1.062 271 E CA 0.431 56.905 56.400 0.123 0.000 0.867 271 E CB 0.533 30.369 29.700 0.226 0.000 0.888 271 E HN 0.640 nan 8.360 nan 0.000 0.510 272 G N 1.170 110.043 108.800 0.121 0.000 2.157 272 G HA2 -0.198 3.758 3.960 -0.005 0.000 0.239 272 G HA3 -0.198 3.758 3.960 -0.005 0.000 0.239 272 G C -0.250 174.830 174.900 0.301 0.000 0.982 272 G CA 0.200 45.414 45.100 0.190 0.000 0.650 272 G HN 0.272 nan 8.290 nan 0.000 0.527 273 W N -0.448 120.925 121.300 0.123 0.000 3.047 273 W HA 0.786 5.443 4.660 -0.006 0.000 0.341 273 W C -0.951 175.649 176.519 0.134 0.000 1.225 273 W CA -1.490 55.939 57.345 0.140 0.000 1.150 273 W CB 0.765 30.305 29.460 0.133 0.000 1.470 273 W HN 0.091 nan 8.180 nan 0.000 0.578 274 N N -0.119 118.763 118.700 0.304 0.000 2.452 274 N HA 0.495 5.232 4.740 -0.005 0.000 0.277 274 N C -0.879 174.664 175.510 0.054 0.000 1.078 274 N CA 0.153 53.224 53.050 0.036 0.000 0.947 274 N CB 1.992 40.588 38.487 0.181 0.000 1.655 274 N HN 1.071 nan 8.380 nan 0.000 0.490 275 G N 0.558 109.386 108.800 0.047 0.000 2.906 275 G HA2 0.086 4.043 3.960 -0.005 0.000 0.686 275 G HA3 0.086 4.043 3.960 -0.005 0.000 0.686 275 G C -1.723 173.298 174.900 0.202 0.000 1.170 275 G CA -0.789 44.372 45.100 0.102 0.000 0.775 275 G HN 0.497 nan 8.290 nan 0.000 0.630 276 V N 3.654 123.606 119.914 0.064 0.000 2.971 276 V HA 0.774 4.890 4.120 -0.005 0.000 0.309 276 V C 0.091 176.184 176.094 -0.001 0.000 1.130 276 V CA -1.225 61.082 62.300 0.011 0.000 0.964 276 V CB 2.099 33.839 31.823 -0.138 0.000 1.029 276 V HN 0.863 nan 8.190 nan 0.000 0.427 277 M N 2.561 122.193 119.600 0.053 0.000 2.277 277 M HA 0.425 4.901 4.480 -0.005 0.000 0.350 277 M C 0.574 176.893 176.300 0.031 0.000 1.180 277 M CA -0.108 55.228 55.300 0.060 0.000 1.103 277 M CB 1.507 34.147 32.600 0.065 0.000 1.577 277 M HN 0.926 nan 8.290 nan 0.000 0.459 278 S N 2.777 118.520 115.700 0.072 0.000 2.576 278 S HA 0.392 4.859 4.470 -0.005 0.000 0.272 278 S C 0.167 174.954 174.600 0.311 0.000 1.352 278 S CA -0.698 57.613 58.200 0.185 0.000 1.021 278 S CB 0.253 63.678 63.200 0.376 0.000 0.887 278 S HN 0.590 nan 8.310 nan 0.000 0.542 279 L N 1.960 123.403 121.223 0.366 0.000 2.483 279 L HA 0.274 4.611 4.340 -0.005 0.000 0.276 279 L C -2.054 174.946 176.870 0.217 0.000 1.213 279 L CA -1.709 53.277 54.840 0.243 0.000 0.843 279 L CB -0.312 41.776 42.059 0.049 0.000 1.107 279 L HN 0.523 nan 8.230 nan 0.000 0.487 280 P HA 0.285 nan 4.420 nan 0.000 0.275 280 P C -1.253 176.091 177.300 0.073 0.000 1.227 280 P CA -0.421 62.772 63.100 0.156 0.000 0.781 280 P CB 0.825 32.588 31.700 0.105 0.000 0.906 281 R N 0.710 121.289 120.500 0.132 0.000 2.711 281 R HA 0.435 4.772 4.340 -0.005 0.000 0.284 281 R C -0.115 176.238 176.300 0.089 0.000 0.968 281 R CA -0.790 55.366 56.100 0.093 0.000 0.924 281 R CB 1.335 31.739 30.300 0.173 0.000 1.162 281 R HN 0.431 nan 8.270 nan 0.000 0.465 282 E N 2.350 122.586 120.200 0.059 0.000 2.229 282 E HA 0.190 4.537 4.350 -0.005 0.000 0.283 282 E C -0.914 175.788 176.600 0.170 0.000 1.030 282 E CA -0.675 55.776 56.400 0.085 0.000 0.836 282 E CB 0.667 30.381 29.700 0.023 0.000 1.068 282 E HN 0.186 nan 8.360 nan 0.000 0.401 283 L N 5.946 127.256 121.223 0.145 0.000 2.275 283 L HA 0.332 4.669 4.340 -0.005 0.000 0.288 283 L C -0.752 176.224 176.870 0.175 0.000 1.046 283 L CA -0.361 54.543 54.840 0.107 0.000 0.805 283 L CB 0.284 42.364 42.059 0.035 0.000 1.193 283 L HN 0.447 nan 8.230 nan 0.000 0.426 284 Y N 1.615 121.891 120.300 -0.040 0.000 2.615 284 Y HA 0.849 5.396 4.550 -0.005 0.000 0.341 284 Y C -1.183 174.691 175.900 -0.045 0.000 1.089 284 Y CA -1.685 56.394 58.100 -0.036 0.000 1.049 284 Y CB 1.123 39.567 38.460 -0.027 0.000 1.296 284 Y HN 0.089 nan 8.280 nan 0.000 0.470 285 V N 2.105 122.017 119.914 -0.002 0.000 2.417 285 V HA 0.513 4.629 4.120 -0.005 0.000 0.291 285 V C -0.780 175.325 176.094 0.019 0.000 1.024 285 V CA -0.627 61.624 62.300 -0.081 0.000 0.861 285 V CB 1.270 33.075 31.823 -0.030 0.000 0.985 285 V HN 0.843 nan 8.190 nan 0.000 0.436 286 E N 4.187 124.363 120.200 -0.041 0.000 2.278 286 E HA 0.335 4.682 4.350 -0.005 0.000 0.272 286 E C -0.558 176.048 176.600 0.009 0.000 0.890 286 E CA -0.615 55.810 56.400 0.042 0.000 0.770 286 E CB 1.115 30.898 29.700 0.138 0.000 1.212 286 E HN 0.707 nan 8.360 nan 0.000 0.415 287 N N 4.393 123.108 118.700 0.025 0.000 2.725 287 N HA -0.215 4.522 4.740 -0.005 0.000 0.251 287 N C -0.705 174.815 175.510 0.016 0.000 1.031 287 N CA 1.169 54.232 53.050 0.021 0.000 0.720 287 N CB -1.118 37.383 38.487 0.024 0.000 0.930 287 N HN 0.849 nan 8.380 nan 0.000 0.543 288 N N -1.237 117.472 118.700 0.014 0.000 2.714 288 N HA -0.199 4.538 4.740 -0.005 0.000 0.250 288 N C -0.935 174.585 175.510 0.017 0.000 1.117 288 N CA 1.310 54.371 53.050 0.018 0.000 0.719 288 N CB -0.391 38.114 38.487 0.030 0.000 1.081 288 N HN 0.626 nan 8.380 nan 0.000 0.557 289 E N 0.385 120.575 120.200 -0.016 0.000 2.272 289 E HA 0.325 4.672 4.350 -0.005 0.000 0.269 289 E C -0.089 176.428 176.600 -0.137 0.000 0.877 289 E CA -0.702 55.681 56.400 -0.029 0.000 0.755 289 E CB 2.383 32.076 29.700 -0.012 0.000 1.192 289 E HN 0.087 nan 8.360 nan 0.000 0.422 290 L N 2.807 123.914 121.223 -0.193 0.000 2.360 290 L HA 0.234 4.570 4.340 -0.005 0.000 0.276 290 L C -0.262 176.375 176.870 -0.387 0.000 1.121 290 L CA 0.435 55.037 54.840 -0.396 0.000 0.845 290 L CB 0.284 41.864 42.059 -0.799 0.000 1.143 290 L HN 0.342 nan 8.230 nan 0.000 0.452 291 K N 3.546 123.643 120.400 -0.505 0.000 2.375 291 K HA 0.615 4.931 4.320 -0.005 0.000 0.249 291 K C -1.438 174.972 176.600 -0.317 0.000 0.942 291 K CA -0.788 55.199 56.287 -0.501 0.000 0.806 291 K CB 2.843 34.786 32.500 -0.930 0.000 1.227 291 K HN 0.271 nan 8.250 nan 0.000 0.430 292 V N 2.826 122.711 119.914 -0.048 0.000 2.540 292 V HA 0.441 4.558 4.120 -0.005 0.000 0.302 292 V C -0.621 175.628 176.094 0.257 0.000 1.035 292 V CA -0.790 61.577 62.300 0.112 0.000 0.873 292 V CB 1.448 33.327 31.823 0.093 0.000 0.992 292 V HN 0.825 nan 8.190 nan 0.000 0.428 293 K N 4.061 124.613 120.400 0.254 0.000 2.512 293 K HA 0.757 5.074 4.320 -0.005 0.000 0.263 293 K C -3.296 173.258 176.600 -0.076 0.000 0.966 293 K CA -2.213 54.166 56.287 0.152 0.000 0.851 293 K CB 2.475 35.069 32.500 0.156 0.000 1.395 293 K HN 0.285 nan 8.250 nan 0.000 0.440 294 P HA -0.048 nan 4.420 nan 0.000 0.268 294 P C -0.075 177.074 177.300 -0.253 0.000 1.205 294 P CA -0.574 62.221 63.100 -0.508 0.000 0.771 294 P CB 0.545 31.838 31.700 -0.678 0.000 0.858 295 V N -0.033 119.752 119.914 -0.215 0.000 2.999 295 V HA 0.044 4.161 4.120 -0.005 0.000 0.307 295 V C 0.967 176.948 176.094 -0.189 0.000 1.084 295 V CA 0.219 62.411 62.300 -0.180 0.000 1.155 295 V CB 0.060 31.771 31.823 -0.186 0.000 0.975 295 V HN 0.362 nan 8.190 nan 0.000 0.490 296 D N 2.096 122.394 120.400 -0.170 0.000 2.218 296 D HA -0.114 4.522 4.640 -0.005 0.000 0.204 296 D C 1.873 178.077 176.300 -0.161 0.000 0.976 296 D CA 1.691 55.598 54.000 -0.154 0.000 0.853 296 D CB 0.015 40.730 40.800 -0.140 0.000 0.939 296 D HN 0.889 nan 8.370 nan 0.000 0.481 297 E N 0.051 120.138 120.200 -0.188 0.000 2.265 297 E HA -0.095 4.252 4.350 -0.005 0.000 0.196 297 E C 1.735 178.212 176.600 -0.205 0.000 0.996 297 E CA 0.104 56.383 56.400 -0.200 0.000 0.832 297 E CB -0.038 29.508 29.700 -0.257 0.000 0.756 297 E HN 0.101 nan 8.360 nan 0.000 0.491 298 L N 0.205 121.305 121.223 -0.205 0.000 2.187 298 L HA -0.139 4.198 4.340 -0.005 0.000 0.213 298 L C 1.788 178.577 176.870 -0.135 0.000 1.100 298 L CA 1.384 56.111 54.840 -0.187 0.000 0.765 298 L CB -0.789 41.151 42.059 -0.198 0.000 0.904 298 L HN 0.269 nan 8.230 nan 0.000 0.437 299 L N -0.911 120.229 121.223 -0.139 0.000 2.187 299 L HA -0.209 4.128 4.340 -0.005 0.000 0.213 299 L C 2.537 179.307 176.870 -0.168 0.000 1.100 299 L CA 1.042 55.783 54.840 -0.164 0.000 0.765 299 L CB -0.760 41.202 42.059 -0.162 0.000 0.904 299 L HN 0.270 nan 8.230 nan 0.000 0.437 300 A N 0.006 122.742 122.820 -0.139 0.000 2.070 300 A HA -0.113 4.204 4.320 -0.005 0.000 0.220 300 A C 2.203 179.736 177.584 -0.085 0.000 1.159 300 A CA 1.090 53.069 52.037 -0.097 0.000 0.656 300 A CB -0.533 18.432 19.000 -0.058 0.000 0.800 300 A HN 0.411 nan 8.150 nan 0.000 0.453 301 L N -0.410 120.727 121.223 -0.144 0.000 2.291 301 L HA -0.055 4.282 4.340 -0.005 0.000 0.214 301 L C 0.766 177.554 176.870 -0.136 0.000 1.120 301 L CA 0.169 54.913 54.840 -0.159 0.000 0.799 301 L CB -0.282 41.610 42.059 -0.278 0.000 0.925 301 L HN 0.274 nan 8.230 nan 0.000 0.446 302 R N 1.553 121.955 120.500 -0.164 0.000 2.404 302 R HA 0.059 4.395 4.340 -0.005 0.000 0.315 302 R C 0.355 176.619 176.300 -0.060 0.000 1.032 302 R CA 0.124 56.124 56.100 -0.166 0.000 0.992 302 R CB 0.692 30.737 30.300 -0.425 0.000 0.959 302 R HN 0.237 nan 8.270 nan 0.000 0.428 303 K N 2.633 123.048 120.400 0.024 0.000 3.215 303 K HA 0.140 4.457 4.320 -0.005 0.000 0.171 303 K C 0.631 177.303 176.600 0.120 0.000 1.127 303 K CA -0.349 55.970 56.287 0.053 0.000 1.421 303 K CB 0.016 32.548 32.500 0.052 0.000 1.962 303 K HN 0.279 nan 8.250 nan 0.000 0.478 304 R N 2.169 122.742 120.500 0.122 0.000 2.441 304 R HA 0.064 4.401 4.340 -0.005 0.000 0.284 304 R C -0.183 176.201 176.300 0.141 0.000 1.070 304 R CA 0.028 56.194 56.100 0.109 0.000 1.047 304 R CB 0.781 31.114 30.300 0.056 0.000 1.016 304 R HN 0.137 nan 8.270 nan 0.000 0.477 305 K N 3.520 123.962 120.400 0.069 0.000 2.310 305 K HA 0.055 4.372 4.320 -0.005 0.000 0.290 305 K C 0.677 177.184 176.600 -0.155 0.000 1.077 305 K CA -0.192 55.975 56.287 -0.200 0.000 0.922 305 K CB 0.715 33.048 32.500 -0.278 0.000 1.057 305 K HN 0.559 nan 8.250 nan 0.000 0.479 306 V N 2.516 122.336 119.914 -0.158 0.000 3.565 306 V HA 0.342 4.459 4.120 -0.005 0.000 0.260 306 V C 0.009 176.093 176.094 -0.016 0.000 1.231 306 V CA 0.004 62.260 62.300 -0.072 0.000 1.100 306 V CB -0.455 31.337 31.823 -0.051 0.000 0.807 306 V HN 0.612 nan 8.190 nan 0.000 0.454 307 F N 1.611 121.397 119.950 -0.273 0.000 2.641 307 F HA 0.710 5.222 4.527 -0.025 0.000 0.308 307 F C -1.223 174.391 175.800 -0.310 0.000 1.105 307 F CA -0.707 57.129 58.000 -0.274 0.000 0.964 307 F CB 1.896 40.728 39.000 -0.280 0.000 1.294 307 F HN 0.384 nan 8.300 nan 0.000 0.442 308 E N 2.349 121.723 120.200 -1.377 0.000 2.392 308 E HA 0.595 4.941 4.350 -0.005 0.000 0.279 308 E C -1.941 173.874 176.600 -1.308 0.000 0.964 308 E CA -0.996 54.764 56.400 -1.066 0.000 0.777 308 E CB 2.457 31.827 29.700 -0.550 0.000 1.249 308 E HN 0.628 nan 8.360 nan 0.000 0.449 309 T N -0.095 113.995 114.554 -0.773 0.000 2.932 309 T HA 0.613 4.960 4.350 -0.005 0.000 0.318 309 T C -1.212 173.357 174.700 -0.219 0.000 1.265 309 T CA 0.097 61.893 62.100 -0.508 0.000 1.036 309 T CB 1.637 70.174 68.868 -0.552 0.000 1.209 309 T HN 0.694 nan 8.240 nan 0.000 0.484 310 A N 3.375 126.120 122.820 -0.126 0.000 2.574 310 A HA 0.606 4.923 4.320 -0.005 0.000 0.283 310 A C 0.226 177.817 177.584 0.012 0.000 1.270 310 A CA -0.176 51.834 52.037 -0.046 0.000 0.945 310 A CB -0.054 18.918 19.000 -0.047 0.000 1.127 310 A HN 0.624 nan 8.150 nan 0.000 0.522 311 K N -0.384 120.046 120.400 0.049 0.000 2.532 311 K HA 0.474 4.791 4.320 -0.005 0.000 0.265 311 K C -0.672 176.054 176.600 0.209 0.000 0.948 311 K CA -0.568 55.787 56.287 0.113 0.000 0.842 311 K CB 1.966 34.540 32.500 0.122 0.000 1.392 311 K HN 0.142 nan 8.250 nan 0.000 0.436 312 S N 0.388 116.187 115.700 0.165 0.000 2.573 312 S HA 0.593 5.059 4.470 -0.005 0.000 0.277 312 S C 0.236 174.948 174.600 0.188 0.000 1.346 312 S CA 0.285 58.586 58.200 0.168 0.000 1.034 312 S CB 0.961 64.204 63.200 0.072 0.000 0.879 312 S HN 0.815 nan 8.310 nan 0.000 0.528 313 G N 0.526 109.372 108.800 0.077 0.000 2.320 313 G HA2 0.393 4.350 3.960 -0.005 0.000 0.297 313 G HA3 0.393 4.350 3.960 -0.005 0.000 0.297 313 G C -1.490 173.032 174.900 -0.631 0.000 1.344 313 G CA -0.848 44.030 45.100 -0.369 0.000 0.851 313 G HN 0.632 nan 8.290 nan 0.000 0.567 314 T N 0.625 114.669 114.554 -0.851 0.000 2.797 314 T HA 0.716 5.063 4.350 -0.005 0.000 0.279 314 T C -1.245 172.964 174.700 -0.819 0.000 0.991 314 T CA 0.004 61.740 62.100 -0.606 0.000 0.979 314 T CB 0.730 69.414 68.868 -0.307 0.000 0.943 314 T HN 0.402 nan 8.240 nan 0.000 0.444 315 F N 1.980 121.851 119.950 -0.132 0.000 2.556 315 F HA 0.539 5.066 4.527 -0.000 0.000 0.314 315 F C -0.430 175.224 175.800 -0.244 0.000 1.106 315 F CA -1.291 56.592 58.000 -0.194 0.000 0.911 315 F CB 1.391 40.156 39.000 -0.390 0.000 1.190 315 F HN 0.289 nan 8.300 nan 0.000 0.448 316 L N 4.546 125.770 121.223 0.001 0.000 2.278 316 L HA 0.459 4.796 4.340 -0.005 0.000 0.287 316 L C -0.787 176.019 176.870 -0.106 0.000 1.072 316 L CA -0.045 54.766 54.840 -0.049 0.000 0.819 316 L CB 0.065 42.117 42.059 -0.012 0.000 1.176 316 L HN 0.494 nan 8.230 nan 0.000 0.435 317 L N 4.181 125.297 121.223 -0.178 0.000 2.371 317 L HA 0.233 4.569 4.340 -0.005 0.000 0.272 317 L C 0.081 176.894 176.870 -0.095 0.000 1.124 317 L CA -0.350 54.361 54.840 -0.215 0.000 0.816 317 L CB 0.707 42.578 42.059 -0.314 0.000 1.129 317 L HN 0.577 nan 8.230 nan 0.000 0.448 318 D N 3.201 123.565 120.400 -0.061 0.000 2.564 318 D HA 0.330 4.966 4.640 -0.005 0.000 0.226 318 D C -0.794 175.494 176.300 -0.020 0.000 1.149 318 D CA -0.193 53.795 54.000 -0.020 0.000 0.994 318 D CB 0.298 41.100 40.800 0.003 0.000 1.029 318 D HN 0.209 nan 8.370 nan 0.000 0.517 319 V N 0.025 119.932 119.914 -0.012 0.000 2.789 319 V HA 0.540 4.657 4.120 -0.005 0.000 0.311 319 V C 0.599 176.735 176.094 0.069 0.000 1.073 319 V CA -0.843 61.476 62.300 0.033 0.000 0.921 319 V CB 2.274 34.121 31.823 0.041 0.000 1.009 319 V HN 0.082 nan 8.190 nan 0.000 0.426 320 K N 1.857 122.305 120.400 0.081 0.000 2.358 320 K HA 0.308 4.624 4.320 -0.005 0.000 0.197 320 K C 0.185 176.834 176.600 0.082 0.000 1.025 320 K CA 0.245 56.575 56.287 0.071 0.000 1.104 320 K CB 0.636 33.170 32.500 0.056 0.000 0.855 320 K HN 0.984 nan 8.250 nan 0.000 0.531 321 E N 0.082 120.351 120.200 0.116 0.000 2.430 321 E HA 0.231 4.577 4.350 -0.005 0.000 0.279 321 E C -1.209 175.472 176.600 0.136 0.000 1.003 321 E CA -0.880 55.581 56.400 0.102 0.000 0.801 321 E CB 0.506 30.256 29.700 0.084 0.000 1.313 321 E HN -0.252 nan 8.360 nan 0.000 0.459 322 N N 0.881 119.604 118.700 0.040 0.000 2.895 322 N HA 0.133 4.869 4.740 -0.005 0.000 0.277 322 N C -1.120 174.358 175.510 -0.053 0.000 1.185 322 N CA 0.169 53.173 53.050 -0.076 0.000 1.106 322 N CB 0.476 38.841 38.487 -0.203 0.000 1.422 322 N HN 0.422 nan 8.380 nan 0.000 0.521 323 S N 2.074 117.799 115.700 0.042 0.000 2.592 323 S HA 0.293 4.760 4.470 -0.005 0.000 0.151 323 S C -1.540 173.206 174.600 0.243 0.000 1.280 323 S CA -0.723 57.596 58.200 0.198 0.000 1.187 323 S CB -0.458 62.887 63.200 0.243 0.000 1.471 323 S HN 0.433 nan 8.310 nan 0.000 0.409 324 Y N -0.345 120.051 120.300 0.161 0.000 2.656 324 Y HA 0.749 5.302 4.550 0.005 0.000 0.334 324 Y C -1.095 174.820 175.900 0.024 0.000 1.179 324 Y CA -1.175 56.971 58.100 0.076 0.000 1.050 324 Y CB 0.708 39.209 38.460 0.069 0.000 1.308 324 Y HN 0.285 nan 8.280 nan 0.000 0.456 325 E N 2.028 122.366 120.200 0.230 0.000 2.191 325 E HA 0.548 4.894 4.350 -0.005 0.000 0.263 325 E C -1.561 175.131 176.600 0.153 0.000 0.881 325 E CA -0.781 55.596 56.400 -0.039 0.000 0.757 325 E CB 1.315 30.822 29.700 -0.323 0.000 1.147 325 E HN 0.725 nan 8.360 nan 0.000 0.414 326 I N 4.305 124.958 120.570 0.138 0.000 2.342 326 I HA 0.212 4.379 4.170 -0.005 0.000 0.291 326 I C -0.540 175.652 176.117 0.125 0.000 1.010 326 I CA -0.763 60.633 61.300 0.161 0.000 1.308 326 I CB 1.466 39.596 38.000 0.218 0.000 1.400 326 I HN 0.252 nan 8.210 nan 0.000 0.488 327 V N 6.193 126.192 119.914 0.142 0.000 2.409 327 V HA 0.326 4.443 4.120 -0.005 0.000 0.291 327 V C -0.556 175.626 176.094 0.146 0.000 1.020 327 V CA -0.507 61.885 62.300 0.154 0.000 0.848 327 V CB 1.656 33.600 31.823 0.202 0.000 0.990 327 V HN 0.870 nan 8.190 nan 0.000 0.430 328 C N 5.162 124.573 119.300 0.184 0.000 2.397 328 C HA 0.615 5.072 4.460 -0.005 0.000 0.325 328 C C -0.282 174.872 174.990 0.273 0.000 1.201 328 C CA -0.355 58.792 59.018 0.216 0.000 1.377 328 C CB 0.604 28.486 27.740 0.236 0.000 2.038 328 C HN 0.998 nan 8.230 nan 0.000 0.457 329 E N 4.121 124.452 120.200 0.218 0.000 2.179 329 E HA 0.757 5.104 4.350 -0.005 0.000 0.275 329 E C -1.010 175.753 176.600 0.273 0.000 0.945 329 E CA -0.298 56.201 56.400 0.164 0.000 0.792 329 E CB 1.714 31.449 29.700 0.059 0.000 1.125 329 E HN 0.634 nan 8.360 nan 0.000 0.397 330 F N -1.261 118.713 119.950 0.040 0.000 2.703 330 F HA 0.577 5.100 4.527 -0.007 0.000 0.308 330 F C -1.164 174.664 175.800 0.047 0.000 1.126 330 F CA -0.948 57.080 58.000 0.047 0.000 0.959 330 F CB 1.147 40.186 39.000 0.066 0.000 1.297 330 F HN 0.136 nan 8.300 nan 0.000 0.441 331 S N 1.257 117.038 115.700 0.135 0.000 2.537 331 S HA 0.839 5.305 4.470 -0.005 0.000 0.301 331 S C 0.358 175.082 174.600 0.207 0.000 1.092 331 S CA -0.052 58.181 58.200 0.055 0.000 1.048 331 S CB 1.185 64.408 63.200 0.038 0.000 1.053 331 S HN 1.832 nan 8.310 nan 0.000 0.501 332 G N 2.615 111.508 108.800 0.155 0.000 2.509 332 G HA2 -0.199 3.757 3.960 -0.005 0.000 0.259 332 G HA3 -0.199 3.757 3.960 -0.005 0.000 0.259 332 G C -0.714 174.360 174.900 0.289 0.000 1.169 332 G CA -0.210 44.997 45.100 0.178 0.000 0.953 332 G HN 0.697 nan 8.290 nan 0.000 0.563 333 E N -0.330 119.992 120.200 0.202 0.000 2.248 333 E HA 0.723 5.070 4.350 -0.005 0.000 0.272 333 E C -0.223 176.407 176.600 0.049 0.000 1.008 333 E CA -0.467 56.020 56.400 0.144 0.000 0.856 333 E CB 2.338 32.074 29.700 0.059 0.000 1.120 333 E HN 0.590 nan 8.360 nan 0.000 0.397 334 I N 0.536 121.033 120.570 -0.122 0.000 2.894 334 I HA 0.260 4.427 4.170 -0.005 0.000 0.302 334 I C -1.565 174.410 176.117 -0.236 0.000 1.188 334 I CA -0.474 60.644 61.300 -0.304 0.000 1.014 334 I CB 2.060 39.540 38.000 -0.867 0.000 1.242 334 I HN 0.459 nan 8.210 nan 0.000 0.430 335 E N 6.460 126.547 120.200 -0.189 0.000 2.244 335 E HA 0.364 4.711 4.350 -0.005 0.000 0.260 335 E C -2.130 174.391 176.600 -0.132 0.000 0.884 335 E CA -0.727 55.581 56.400 -0.154 0.000 0.777 335 E CB 2.205 31.841 29.700 -0.108 0.000 1.197 335 E HN 0.492 nan 8.360 nan 0.000 0.416 336 L N 5.001 126.142 121.223 -0.136 0.000 2.349 336 L HA 0.505 4.842 4.340 -0.005 0.000 0.278 336 L C -1.175 175.659 176.870 -0.061 0.000 0.996 336 L CA -0.331 54.464 54.840 -0.075 0.000 0.825 336 L CB 1.206 43.231 42.059 -0.057 0.000 1.243 336 L HN 0.455 nan 8.230 nan 0.000 0.412 337 R N 6.541 127.016 120.500 -0.042 0.000 2.437 337 R HA 0.721 5.058 4.340 -0.005 0.000 0.310 337 R C -0.825 175.454 176.300 -0.035 0.000 0.955 337 R CA -0.634 55.431 56.100 -0.058 0.000 0.851 337 R CB 1.766 32.015 30.300 -0.085 0.000 1.161 337 R HN 0.692 nan 8.270 nan 0.000 0.446 338 M N 0.431 120.006 119.600 -0.042 0.000 2.311 338 M HA 0.830 5.307 4.480 -0.005 0.000 0.325 338 M C -0.392 175.655 176.300 -0.421 0.000 1.061 338 M CA -0.589 54.687 55.300 -0.040 0.000 0.957 338 M CB 2.324 35.046 32.600 0.203 0.000 1.646 338 M HN 0.738 nan 8.290 nan 0.000 0.434 339 G N 2.606 111.120 108.800 -0.477 0.000 2.356 339 G HA2 0.436 4.393 3.960 -0.005 0.000 0.281 339 G HA3 0.436 4.393 3.960 -0.005 0.000 0.281 339 G C -2.012 172.729 174.900 -0.265 0.000 1.246 339 G CA -0.304 44.312 45.100 -0.807 0.000 0.889 339 G HN 1.036 nan 8.290 nan 0.000 0.486 340 N N -1.692 116.909 118.700 -0.165 0.000 3.479 340 N HA 0.394 5.131 4.740 -0.005 0.000 0.336 340 N C 0.723 176.211 175.510 -0.036 0.000 1.623 340 N CA -0.050 52.985 53.050 -0.025 0.000 0.759 340 N CB 0.800 39.334 38.487 0.078 0.000 2.016 340 N HN 0.524 nan 8.380 nan 0.000 0.637 341 E N -0.850 119.345 120.200 -0.007 0.000 2.160 341 E HA -0.068 4.279 4.350 -0.005 0.000 0.195 341 E C 0.297 176.889 176.600 -0.013 0.000 0.991 341 E CA 1.733 58.126 56.400 -0.012 0.000 0.810 341 E CB -0.008 29.692 29.700 0.000 0.000 0.742 341 E HN 0.540 nan 8.360 nan 0.000 0.466 342 S N -1.015 114.685 115.700 0.001 0.000 2.559 342 S HA 0.184 4.650 4.470 -0.005 0.000 0.226 342 S C -0.314 174.288 174.600 0.004 0.000 1.030 342 S CA -0.303 57.901 58.200 0.006 0.000 0.956 342 S CB 0.780 63.996 63.200 0.027 0.000 0.900 342 S HN 0.132 nan 8.310 nan 0.000 0.510 343 E N 1.207 121.401 120.200 -0.011 0.000 2.369 343 E HA 0.593 4.940 4.350 -0.005 0.000 0.270 343 E C -0.852 175.629 176.600 -0.197 0.000 0.909 343 E CA -0.812 55.574 56.400 -0.023 0.000 0.775 343 E CB 2.029 31.807 29.700 0.129 0.000 1.270 343 E HN 0.360 nan 8.360 nan 0.000 0.445 344 E N -0.455 119.617 120.200 -0.213 0.000 2.401 344 E HA 0.501 4.848 4.350 -0.005 0.000 0.280 344 E C -1.664 174.821 176.600 -0.193 0.000 1.039 344 E CA -0.832 55.360 56.400 -0.348 0.000 0.814 344 E CB 1.559 31.122 29.700 -0.230 0.000 1.275 344 E HN 0.189 nan 8.360 nan 0.000 0.448 345 V N 1.353 121.162 119.914 -0.174 0.000 2.604 345 V HA 0.498 4.615 4.120 -0.005 0.000 0.305 345 V C -0.678 175.374 176.094 -0.070 0.000 1.043 345 V CA -0.726 61.548 62.300 -0.044 0.000 0.888 345 V CB 1.771 33.675 31.823 0.134 0.000 0.995 345 V HN 0.585 nan 8.190 nan 0.000 0.429 346 V N 5.787 125.624 119.914 -0.129 0.000 2.540 346 V HA 0.577 4.694 4.120 -0.005 0.000 0.302 346 V C -0.433 175.497 176.094 -0.273 0.000 1.035 346 V CA -0.563 61.640 62.300 -0.162 0.000 0.873 346 V CB 1.948 33.683 31.823 -0.147 0.000 0.992 346 V HN 0.766 nan 8.190 nan 0.000 0.428 347 I N 3.563 123.944 120.570 -0.315 0.000 2.465 347 I HA 0.708 4.875 4.170 -0.005 0.000 0.291 347 I C -0.499 175.424 176.117 -0.324 0.000 1.014 347 I CA 0.249 61.271 61.300 -0.463 0.000 1.093 347 I CB 2.036 39.582 38.000 -0.756 0.000 1.267 347 I HN 0.701 nan 8.210 nan 0.000 0.431 348 T N 6.537 120.906 114.554 -0.309 0.000 2.879 348 T HA 0.290 4.637 4.350 -0.005 0.000 0.290 348 T C -0.737 173.836 174.700 -0.213 0.000 0.993 348 T CA -0.696 61.267 62.100 -0.228 0.000 0.975 348 T CB 1.418 70.183 68.868 -0.171 0.000 0.981 348 T HN 0.434 nan 8.240 nan 0.000 0.439 349 K N 2.575 122.877 120.400 -0.162 0.000 2.299 349 K HA 0.423 4.740 4.320 -0.005 0.000 0.268 349 K C -0.636 175.950 176.600 -0.023 0.000 1.075 349 K CA -0.279 55.966 56.287 -0.071 0.000 0.936 349 K CB 0.720 33.288 32.500 0.113 0.000 1.228 349 K HN 0.594 nan 8.250 nan 0.000 0.454 350 S N 5.025 120.701 115.700 -0.040 0.000 2.566 350 S HA 0.364 4.830 4.470 -0.005 0.000 0.324 350 S C 0.393 174.992 174.600 -0.002 0.000 1.081 350 S CA -0.509 57.681 58.200 -0.017 0.000 1.105 350 S CB 0.376 63.555 63.200 -0.036 0.000 0.981 350 S HN 0.893 nan 8.310 nan 0.000 0.464 351 R N 2.861 123.374 120.500 0.022 0.000 3.835 351 R HA -0.192 4.144 4.340 -0.005 0.000 0.258 351 R C -0.191 176.127 176.300 0.030 0.000 0.513 351 R CA 1.864 57.980 56.100 0.027 0.000 1.067 351 R CB -1.688 28.621 30.300 0.015 0.000 0.903 351 R HN 0.692 nan 8.270 nan 0.000 0.594 352 D N 1.999 122.408 120.400 0.015 0.000 2.440 352 D HA 0.230 4.866 4.640 -0.005 0.000 0.216 352 D C -0.576 175.718 176.300 -0.010 0.000 1.150 352 D CA 0.333 54.342 54.000 0.015 0.000 0.832 352 D CB 0.518 41.329 40.800 0.018 0.000 0.992 352 D HN 0.224 nan 8.370 nan 0.000 0.502 353 E N 0.133 120.312 120.200 -0.034 0.000 2.317 353 E HA 0.356 4.703 4.350 -0.005 0.000 0.270 353 E C -1.074 175.446 176.600 -0.134 0.000 0.885 353 E CA -0.776 55.585 56.400 -0.065 0.000 0.760 353 E CB 2.761 32.438 29.700 -0.038 0.000 1.227 353 E HN -0.031 nan 8.360 nan 0.000 0.434 354 L N 5.000 126.109 121.223 -0.189 0.000 2.298 354 L HA 0.556 4.893 4.340 -0.005 0.000 0.284 354 L C -0.716 175.979 176.870 -0.292 0.000 1.013 354 L CA -0.645 54.003 54.840 -0.320 0.000 0.824 354 L CB 0.859 42.616 42.059 -0.504 0.000 1.221 354 L HN 0.568 nan 8.230 nan 0.000 0.418 355 I N 3.444 123.829 120.570 -0.309 0.000 2.569 355 I HA 0.698 4.865 4.170 -0.005 0.000 0.296 355 I C -1.367 174.521 176.117 -0.383 0.000 1.028 355 I CA -0.620 60.527 61.300 -0.255 0.000 1.082 355 I CB 2.210 40.132 38.000 -0.131 0.000 1.264 355 I HN 0.215 nan 8.210 nan 0.000 0.429 356 V N 4.494 124.201 119.914 -0.346 0.000 2.604 356 V HA 0.475 4.592 4.120 -0.005 0.000 0.305 356 V C -1.045 174.866 176.094 -0.306 0.000 1.043 356 V CA -0.294 61.748 62.300 -0.430 0.000 0.888 356 V CB 1.730 33.242 31.823 -0.519 0.000 0.995 356 V HN 0.805 nan 8.190 nan 0.000 0.429 357 D N 2.520 122.733 120.400 -0.312 0.000 2.469 357 D HA 0.331 4.968 4.640 -0.005 0.000 0.251 357 D C 0.644 176.806 176.300 -0.229 0.000 1.173 357 D CA -0.140 53.730 54.000 -0.216 0.000 0.882 357 D CB 2.034 42.747 40.800 -0.146 0.000 1.129 357 D HN 0.681 nan 8.370 nan 0.000 0.549 358 T N -0.614 113.791 114.554 -0.249 0.000 3.134 358 T HA 0.023 4.369 4.350 -0.005 0.000 0.260 358 T C 1.560 176.227 174.700 -0.056 0.000 1.027 358 T CA 0.440 62.438 62.100 -0.171 0.000 0.913 358 T CB -0.153 68.562 68.868 -0.255 0.000 1.046 358 T HN 0.306 nan 8.240 nan 0.000 0.553 359 T N 1.063 115.590 114.554 -0.045 0.000 2.833 359 T HA -0.075 4.272 4.350 -0.005 0.000 0.269 359 T C 1.605 176.308 174.700 0.005 0.000 1.054 359 T CA 0.586 62.682 62.100 -0.007 0.000 1.135 359 T CB -0.426 68.436 68.868 -0.010 0.000 0.869 359 T HN 0.475 nan 8.240 nan 0.000 0.466 360 R N 1.322 121.817 120.500 -0.008 0.000 2.609 360 R HA 0.330 4.667 4.340 -0.005 0.000 0.326 360 R C 2.062 178.380 176.300 0.030 0.000 1.090 360 R CA 0.375 56.477 56.100 0.003 0.000 1.072 360 R CB 0.226 30.512 30.300 -0.022 0.000 1.330 360 R HN 0.590 nan 8.270 nan 0.000 0.572 361 S N -1.120 114.618 115.700 0.063 0.000 2.425 361 S HA 0.170 4.636 4.470 -0.005 0.000 0.225 361 S C 1.060 175.784 174.600 0.208 0.000 1.024 361 S CA 0.562 58.855 58.200 0.156 0.000 0.951 361 S CB 0.511 63.792 63.200 0.136 0.000 0.796 361 S HN 0.395 nan 8.310 nan 0.000 0.498 362 G N -0.141 108.742 108.800 0.138 0.000 2.364 362 G HA2 0.330 4.287 3.960 -0.005 0.000 0.286 362 G HA3 0.330 4.287 3.960 -0.005 0.000 0.286 362 G C -0.153 174.814 174.900 0.111 0.000 1.241 362 G CA -0.077 45.111 45.100 0.146 0.000 0.887 362 G HN 0.315 nan 8.290 nan 0.000 0.484 363 V N 1.142 121.127 119.914 0.118 0.000 3.510 363 V HA 0.165 4.281 4.120 -0.005 0.000 0.270 363 V C 2.094 178.202 176.094 0.024 0.000 1.201 363 V CA 2.470 64.815 62.300 0.076 0.000 1.166 363 V CB -0.075 31.812 31.823 0.107 0.000 0.825 363 V HN 1.111 nan 8.190 nan 0.000 0.484 364 S N -1.394 114.324 115.700 0.030 0.000 2.554 364 S HA 0.422 4.888 4.470 -0.005 0.000 0.226 364 S C 1.244 175.903 174.600 0.099 0.000 0.980 364 S CA 0.459 58.691 58.200 0.054 0.000 0.939 364 S CB 0.388 63.644 63.200 0.093 0.000 0.832 364 S HN 1.114 nan 8.310 nan 0.000 0.486 365 G N 1.066 109.913 108.800 0.079 0.000 2.596 365 G HA2 0.193 4.149 3.960 -0.005 0.000 0.295 365 G HA3 0.193 4.149 3.960 -0.005 0.000 0.295 365 G C 0.288 175.238 174.900 0.084 0.000 1.240 365 G CA -0.122 45.019 45.100 0.069 0.000 0.985 365 G HN 1.833 nan 8.290 nan 0.000 0.555 366 G N -2.360 106.486 108.800 0.076 0.000 2.335 366 G HA2 0.624 4.581 3.960 -0.005 0.000 0.291 366 G HA3 0.624 4.581 3.960 -0.005 0.000 0.291 366 G C -1.116 173.828 174.900 0.073 0.000 1.261 366 G CA 0.525 45.677 45.100 0.085 0.000 0.871 366 G HN 1.132 nan 8.290 nan 0.000 0.491 367 E N -1.847 118.399 120.200 0.076 0.000 2.459 367 E HA 0.630 4.977 4.350 -0.005 0.000 0.275 367 E C -1.428 175.203 176.600 0.051 0.000 0.987 367 E CA -0.938 55.512 56.400 0.084 0.000 0.828 367 E CB 2.715 32.503 29.700 0.146 0.000 1.428 367 E HN 0.322 nan 8.360 nan 0.000 0.457 368 V N 1.636 121.593 119.914 0.071 0.000 2.417 368 V HA 0.502 4.619 4.120 -0.005 0.000 0.291 368 V C -0.365 175.820 176.094 0.152 0.000 1.024 368 V CA -0.748 61.587 62.300 0.058 0.000 0.861 368 V CB 1.231 33.066 31.823 0.020 0.000 0.985 368 V HN 0.468 nan 8.190 nan 0.000 0.436 369 R N 3.802 124.442 120.500 0.233 0.000 2.744 369 R HA 0.707 5.044 4.340 -0.005 0.000 0.279 369 R C -0.861 175.644 176.300 0.341 0.000 0.977 369 R CA -0.825 55.482 56.100 0.344 0.000 0.906 369 R CB 2.829 33.467 30.300 0.563 0.000 1.197 369 R HN 0.937 nan 8.270 nan 0.000 0.463 370 K N -1.219 119.375 120.400 0.323 0.000 2.509 370 K HA 0.697 5.013 4.320 -0.005 0.000 0.266 370 K C -1.040 175.724 176.600 0.273 0.000 0.987 370 K CA -0.841 55.607 56.287 0.269 0.000 0.868 370 K CB 2.311 34.871 32.500 0.101 0.000 1.421 370 K HN 0.396 nan 8.250 nan 0.000 0.444 371 S N 0.360 116.185 115.700 0.210 0.000 2.533 371 S HA 0.350 4.817 4.470 -0.005 0.000 0.271 371 S C -1.135 173.464 174.600 -0.002 0.000 1.143 371 S CA -0.591 57.639 58.200 0.050 0.000 0.891 371 S CB 1.504 64.586 63.200 -0.197 0.000 1.105 371 S HN 0.721 nan 8.310 nan 0.000 0.468 372 T N 1.117 115.665 114.554 -0.010 0.000 2.926 372 T HA 0.620 4.967 4.350 -0.005 0.000 0.307 372 T C -0.155 174.533 174.700 -0.019 0.000 1.059 372 T CA -0.485 61.611 62.100 -0.008 0.000 1.122 372 T CB 0.878 69.755 68.868 0.015 0.000 0.972 372 T HN 0.543 nan 8.240 nan 0.000 0.545 373 V N 1.631 121.542 119.914 -0.005 0.000 2.808 373 V HA 0.347 4.463 4.120 -0.005 0.000 0.308 373 V C -0.324 175.827 176.094 0.095 0.000 1.099 373 V CA -0.985 61.329 62.300 0.024 0.000 0.920 373 V CB 2.219 33.966 31.823 -0.127 0.000 1.014 373 V HN 1.057 nan 8.190 nan 0.000 0.425 374 E N 2.825 123.117 120.200 0.154 0.000 2.257 374 E HA 0.142 4.488 4.350 -0.005 0.000 0.278 374 E C -0.685 176.019 176.600 0.173 0.000 1.049 374 E CA -0.289 56.192 56.400 0.135 0.000 0.876 374 E CB 0.665 30.432 29.700 0.112 0.000 1.035 374 E HN 0.593 nan 8.360 nan 0.000 0.419 375 D N 3.298 123.770 120.400 0.121 0.000 2.389 375 D HA 0.056 4.693 4.640 -0.005 0.000 0.247 375 D C -0.653 175.683 176.300 0.060 0.000 1.128 375 D CA 0.285 54.351 54.000 0.111 0.000 0.884 375 D CB 0.932 41.779 40.800 0.078 0.000 1.194 375 D HN 0.308 nan 8.370 nan 0.000 0.441 376 E N 0.529 120.741 120.200 0.020 0.000 2.277 376 E HA 0.561 4.907 4.350 -0.005 0.000 0.266 376 E C 0.365 176.925 176.600 -0.065 0.000 0.901 376 E CA -0.728 55.646 56.400 -0.042 0.000 0.782 376 E CB 1.758 31.393 29.700 -0.108 0.000 1.228 376 E HN 0.307 nan 8.360 nan 0.000 0.424 377 A N 1.893 124.680 122.820 -0.055 0.000 1.892 377 A HA -0.087 4.230 4.320 -0.005 0.000 0.218 377 A C 0.766 178.295 177.584 -0.092 0.000 1.188 377 A CA 1.997 54.002 52.037 -0.053 0.000 0.631 377 A CB -0.610 18.367 19.000 -0.037 0.000 0.822 377 A HN 0.549 nan 8.150 nan 0.000 0.447 378 T N -0.294 114.185 114.554 -0.125 0.000 2.809 378 T HA 0.511 4.857 4.350 -0.005 0.000 0.296 378 T C -0.620 173.904 174.700 -0.292 0.000 1.015 378 T CA -0.991 60.999 62.100 -0.183 0.000 0.954 378 T CB 1.057 69.853 68.868 -0.119 0.000 0.950 378 T HN 0.234 nan 8.240 nan 0.000 0.450 379 N N 2.735 121.121 118.700 -0.523 0.000 2.493 379 N HA 0.479 5.215 4.740 -0.005 0.000 0.275 379 N C -0.207 174.953 175.510 -0.584 0.000 1.186 379 N CA -0.584 52.036 53.050 -0.717 0.000 0.978 379 N CB 1.386 39.232 38.487 -1.069 0.000 1.184 379 N HN 0.529 nan 8.380 nan 0.000 0.487 380 R N 0.912 121.162 120.500 -0.417 0.000 2.533 380 R HA 0.516 4.853 4.340 -0.005 0.000 0.288 380 R C -0.816 175.544 176.300 0.100 0.000 1.039 380 R CA -0.479 55.572 56.100 -0.082 0.000 0.909 380 R CB 1.576 31.824 30.300 -0.087 0.000 1.195 380 R HN 0.477 nan 8.270 nan 0.000 0.438 381 I N 2.853 123.631 120.570 0.346 0.000 2.433 381 I HA 0.441 4.608 4.170 -0.005 0.000 0.292 381 I C -0.149 176.178 176.117 0.350 0.000 1.001 381 I CA -0.723 60.838 61.300 0.435 0.000 1.119 381 I CB 1.831 40.127 38.000 0.494 0.000 1.289 381 I HN 0.337 nan 8.210 nan 0.000 0.438 382 R N 4.868 125.607 120.500 0.398 0.000 2.387 382 R HA 0.767 5.104 4.340 -0.005 0.000 0.314 382 R C -0.882 175.661 176.300 0.405 0.000 0.958 382 R CA -0.663 55.624 56.100 0.311 0.000 0.846 382 R CB 2.016 32.491 30.300 0.291 0.000 1.147 382 R HN 0.678 nan 8.270 nan 0.000 0.447 383 A N 3.901 126.835 122.820 0.190 0.000 2.304 383 A HA 0.574 4.891 4.320 -0.005 0.000 0.314 383 A C -1.115 176.425 177.584 -0.073 0.000 1.187 383 A CA -0.559 51.530 52.037 0.088 0.000 0.810 383 A CB 0.424 19.495 19.000 0.118 0.000 1.183 383 A HN 0.615 nan 8.150 nan 0.000 0.487 384 F N 2.641 122.630 119.950 0.064 0.000 2.334 384 F HA 0.429 4.955 4.527 -0.002 0.000 0.367 384 F C 0.016 175.830 175.800 0.023 0.000 1.115 384 F CA -0.543 57.532 58.000 0.125 0.000 1.116 384 F CB 1.575 40.739 39.000 0.274 0.000 1.230 384 F HN 0.473 nan 8.300 nan 0.000 0.484 385 L N 4.403 125.650 121.223 0.040 0.000 2.275 385 L HA 0.513 4.849 4.340 -0.005 0.000 0.288 385 L C -0.594 176.261 176.870 -0.025 0.000 1.046 385 L CA 0.267 55.021 54.840 -0.142 0.000 0.805 385 L CB 0.524 42.268 42.059 -0.526 0.000 1.193 385 L HN 0.488 nan 8.230 nan 0.000 0.426 386 D N 1.308 121.663 120.400 -0.076 0.000 2.687 386 D HA 0.378 5.014 4.640 -0.005 0.000 0.264 386 D C 0.758 176.964 176.300 -0.158 0.000 1.091 386 D CA -0.290 53.618 54.000 -0.152 0.000 1.123 386 D CB 2.307 42.875 40.800 -0.386 0.000 1.407 386 D HN 0.517 nan 8.370 nan 0.000 0.591 387 S N -0.599 115.026 115.700 -0.125 0.000 2.400 387 S HA -0.120 4.347 4.470 -0.005 0.000 0.232 387 S C 1.465 176.030 174.600 -0.059 0.000 1.025 387 S CA 1.351 59.508 58.200 -0.072 0.000 0.993 387 S CB -0.377 62.806 63.200 -0.028 0.000 0.808 387 S HN 0.592 nan 8.310 nan 0.000 0.478 388 C N 0.772 119.967 119.300 -0.175 0.000 3.304 388 C HA 0.733 5.190 4.460 -0.005 0.000 0.264 388 C C 0.057 174.760 174.990 -0.479 0.000 2.233 388 C CA -0.738 58.021 59.018 -0.432 0.000 1.661 388 C CB -1.126 26.284 27.740 -0.550 0.000 3.383 388 C HN 0.302 nan 8.230 nan 0.000 0.427 389 S N -0.660 114.867 115.700 -0.288 0.000 2.565 389 S HA 0.769 5.236 4.470 -0.005 0.000 0.269 389 S C -1.612 172.932 174.600 -0.093 0.000 1.153 389 S CA -0.429 57.652 58.200 -0.200 0.000 0.835 389 S CB 1.608 64.683 63.200 -0.209 0.000 1.122 389 S HN 1.323 nan 8.310 nan 0.000 0.462 390 V N 0.838 120.736 119.914 -0.027 0.000 2.686 390 V HA 0.682 4.799 4.120 -0.005 0.000 0.306 390 V C -1.625 174.441 176.094 -0.046 0.000 1.065 390 V CA -0.302 61.952 62.300 -0.078 0.000 0.894 390 V CB 1.810 33.544 31.823 -0.149 0.000 1.004 390 V HN 1.048 nan 8.190 nan 0.000 0.424 391 E N 5.674 125.823 120.200 -0.086 0.000 2.191 391 E HA 0.508 4.855 4.350 -0.005 0.000 0.263 391 E C -1.662 174.833 176.600 -0.176 0.000 0.881 391 E CA -0.259 56.103 56.400 -0.063 0.000 0.757 391 E CB 2.131 31.898 29.700 0.112 0.000 1.147 391 E HN 0.606 nan 8.360 nan 0.000 0.414 392 F N 2.606 122.568 119.950 0.020 0.000 2.443 392 F HA 0.507 5.031 4.527 -0.006 0.000 0.335 392 F C -0.330 175.390 175.800 -0.133 0.000 1.104 392 F CA -0.686 57.377 58.000 0.105 0.000 1.013 392 F CB 0.907 40.005 39.000 0.163 0.000 1.136 392 F HN 0.345 nan 8.300 nan 0.000 0.470 393 F N 3.212 123.486 119.950 0.540 0.000 2.529 393 F HA 0.446 4.969 4.527 -0.007 0.000 0.320 393 F C -0.881 175.193 175.800 0.456 0.000 1.118 393 F CA -0.990 57.273 58.000 0.439 0.000 0.915 393 F CB 1.771 40.981 39.000 0.350 0.000 1.161 393 F HN 0.250 nan 8.300 nan 0.000 0.445 394 F N 4.285 124.480 119.950 0.408 0.000 2.507 394 F HA 0.419 4.942 4.527 -0.006 0.000 0.328 394 F C 0.298 176.236 175.800 0.231 0.000 1.136 394 F CA -0.850 57.328 58.000 0.296 0.000 0.930 394 F CB 0.884 40.038 39.000 0.256 0.000 1.166 394 F HN 0.550 nan 8.300 nan 0.000 0.436 395 N N 3.746 122.203 118.700 -0.405 0.000 2.714 395 N HA -0.251 4.486 4.740 -0.005 0.000 0.250 395 N C -0.484 175.016 175.510 -0.018 0.000 1.117 395 N CA 1.554 54.404 53.050 -0.333 0.000 0.719 395 N CB -1.270 36.904 38.487 -0.522 0.000 1.081 395 N HN 0.767 nan 8.380 nan 0.000 0.557 396 D N -2.414 118.045 120.400 0.099 0.000 2.737 396 D HA -0.196 4.441 4.640 -0.005 0.000 0.233 396 D C 0.719 177.166 176.300 0.245 0.000 1.155 396 D CA 1.444 55.560 54.000 0.194 0.000 0.667 396 D CB -1.138 39.756 40.800 0.155 0.000 1.060 396 D HN 0.547 nan 8.370 nan 0.000 0.427 397 S N -1.566 114.265 115.700 0.217 0.000 3.325 397 S HA 0.309 4.776 4.470 -0.005 0.000 0.254 397 S C 0.587 175.295 174.600 0.179 0.000 1.084 397 S CA 0.243 58.536 58.200 0.154 0.000 0.786 397 S CB 0.619 63.914 63.200 0.159 0.000 0.849 397 S HN 0.409 nan 8.310 nan 0.000 0.483 398 I N -0.429 120.308 120.570 0.279 0.000 3.002 398 I HA 0.950 5.116 4.170 -0.005 0.000 0.310 398 I C -0.913 175.375 176.117 0.285 0.000 1.087 398 I CA -1.406 60.037 61.300 0.239 0.000 1.017 398 I CB 2.111 40.189 38.000 0.130 0.000 1.226 398 I HN 0.220 nan 8.210 nan 0.000 0.443 399 A N 2.750 125.651 122.820 0.135 0.000 2.449 399 A HA 0.844 5.161 4.320 -0.005 0.000 0.302 399 A C -1.750 175.768 177.584 -0.111 0.000 1.048 399 A CA -0.360 51.645 52.037 -0.053 0.000 0.708 399 A CB 1.292 20.133 19.000 -0.264 0.000 1.274 399 A HN 0.590 nan 8.150 nan 0.000 0.410 400 F N 1.214 121.074 119.950 -0.150 0.000 2.499 400 F HA 0.542 5.066 4.527 -0.005 0.000 0.333 400 F C 0.442 176.067 175.800 -0.291 0.000 1.138 400 F CA -0.150 57.764 58.000 -0.143 0.000 0.945 400 F CB 2.545 41.657 39.000 0.187 0.000 1.181 400 F HN 0.410 nan 8.300 nan 0.000 0.435 401 S N 4.090 119.555 115.700 -0.391 0.000 2.454 401 S HA 0.770 5.236 4.470 -0.005 0.000 0.306 401 S C -1.144 173.137 174.600 -0.532 0.000 1.100 401 S CA -0.549 57.472 58.200 -0.299 0.000 1.087 401 S CB 0.774 63.892 63.200 -0.137 0.000 1.019 401 S HN 0.336 nan 8.310 nan 0.000 0.480 402 F N 1.361 121.342 119.950 0.051 0.000 2.565 402 F HA 0.523 5.046 4.527 -0.006 0.000 0.313 402 F C 0.351 176.087 175.800 -0.107 0.000 1.091 402 F CA -1.082 56.932 58.000 0.023 0.000 0.915 402 F CB 1.295 40.351 39.000 0.093 0.000 1.208 402 F HN 0.177 nan 8.300 nan 0.000 0.453 403 R N 3.497 124.004 120.500 0.011 0.000 2.297 403 R HA 0.670 5.006 4.340 -0.005 0.000 0.308 403 R C -0.653 175.483 176.300 -0.274 0.000 1.029 403 R CA -0.473 55.452 56.100 -0.290 0.000 0.929 403 R CB 1.151 31.128 30.300 -0.539 0.000 1.046 403 R HN 0.852 nan 8.270 nan 0.000 0.461 404 I N -1.295 119.006 120.570 -0.448 0.000 2.865 404 I HA 0.448 4.615 4.170 -0.005 0.000 0.302 404 I C -0.431 175.279 176.117 -0.678 0.000 1.140 404 I CA -0.886 60.222 61.300 -0.320 0.000 1.021 404 I CB 2.914 40.842 38.000 -0.121 0.000 1.233 404 I HN 0.453 nan 8.210 nan 0.000 0.427 405 H N 2.590 121.514 119.070 -0.243 0.000 2.439 405 H HA 0.340 4.893 4.556 -0.005 0.000 0.228 405 H C -2.687 172.696 175.328 0.092 0.000 1.423 405 H CA -1.367 54.484 56.048 -0.327 0.000 1.386 405 H CB 0.907 30.178 29.762 -0.819 0.000 1.641 405 H HN 0.408 nan 8.280 nan 0.000 0.508 406 P HA 0.047 nan 4.420 nan 0.000 0.271 406 P C 0.623 178.073 177.300 0.250 0.000 1.216 406 P CA -0.001 63.214 63.100 0.192 0.000 0.776 406 P CB 1.660 33.347 31.700 -0.022 0.000 0.881 407 E N 1.009 121.325 120.200 0.193 0.000 2.371 407 E HA -0.019 4.328 4.350 -0.005 0.000 0.194 407 E C 0.089 176.722 176.600 0.055 0.000 1.012 407 E CA 0.664 57.133 56.400 0.114 0.000 0.860 407 E CB 0.076 29.839 29.700 0.106 0.000 0.811 407 E HN 0.557 nan 8.360 nan 0.000 0.502 408 N N -1.157 117.597 118.700 0.091 0.000 2.647 408 N HA 0.223 4.960 4.740 -0.005 0.000 0.266 408 N C -1.420 174.157 175.510 0.113 0.000 1.373 408 N CA -0.672 52.427 53.050 0.081 0.000 0.807 408 N CB 2.372 40.914 38.487 0.093 0.000 1.513 408 N HN -0.240 nan 8.380 nan 0.000 0.505 409 V N 1.837 121.815 119.914 0.107 0.000 2.655 409 V HA -0.002 4.115 4.120 -0.005 0.000 0.300 409 V C -0.414 175.859 176.094 0.298 0.000 1.044 409 V CA 0.284 62.668 62.300 0.140 0.000 1.095 409 V CB -0.209 31.687 31.823 0.122 0.000 0.952 409 V HN 0.550 nan 8.190 nan 0.000 0.485 410 Y N 4.994 125.369 120.300 0.124 0.000 2.594 410 Y HA 0.121 4.666 4.550 -0.009 0.000 0.344 410 Y C 1.385 177.388 175.900 0.172 0.000 1.185 410 Y CA -0.843 57.343 58.100 0.144 0.000 1.565 410 Y CB -0.778 37.783 38.460 0.168 0.000 1.415 410 Y HN 0.823 nan 8.280 nan 0.000 0.488 411 N N 1.069 119.893 118.700 0.206 0.000 2.235 411 N HA 0.230 4.967 4.740 -0.005 0.000 0.209 411 N C -0.468 175.040 175.510 -0.004 0.000 1.122 411 N CA 0.045 53.143 53.050 0.080 0.000 0.845 411 N CB 0.458 38.980 38.487 0.059 0.000 1.004 411 N HN 0.255 nan 8.380 nan 0.000 0.499 412 I N 1.179 121.747 120.570 -0.003 0.000 2.465 412 I HA 0.342 4.508 4.170 -0.005 0.000 0.291 412 I C -1.358 174.723 176.117 -0.060 0.000 1.014 412 I CA -1.184 60.083 61.300 -0.055 0.000 1.093 412 I CB 2.160 40.123 38.000 -0.062 0.000 1.267 412 I HN 0.024 nan 8.210 nan 0.000 0.431 413 L N 5.548 126.724 121.223 -0.078 0.000 2.376 413 L HA 0.551 4.887 4.340 -0.005 0.000 0.275 413 L C -0.663 176.221 176.870 0.023 0.000 0.987 413 L CA 0.035 54.852 54.840 -0.038 0.000 0.828 413 L CB 1.763 43.753 42.059 -0.115 0.000 1.249 413 L HN 0.484 nan 8.230 nan 0.000 0.409 414 S N 3.588 119.290 115.700 0.004 0.000 2.472 414 S HA 0.874 5.341 4.470 -0.005 0.000 0.303 414 S C -0.882 173.742 174.600 0.040 0.000 1.099 414 S CA -0.560 57.638 58.200 -0.003 0.000 1.077 414 S CB 1.767 64.929 63.200 -0.062 0.000 1.031 414 S HN 0.397 nan 8.310 nan 0.000 0.487 415 V N 3.031 122.996 119.914 0.085 0.000 2.638 415 V HA 0.582 4.699 4.120 -0.005 0.000 0.306 415 V C -0.452 175.668 176.094 0.043 0.000 1.052 415 V CA -0.823 61.525 62.300 0.080 0.000 0.885 415 V CB 1.827 33.754 31.823 0.173 0.000 0.999 415 V HN 0.813 nan 8.190 nan 0.000 0.424 416 K N 2.627 123.022 120.400 -0.010 0.000 2.579 416 K HA 0.749 5.066 4.320 -0.005 0.000 0.250 416 K C -0.961 175.623 176.600 -0.027 0.000 0.952 416 K CA -0.053 56.225 56.287 -0.015 0.000 0.857 416 K CB 1.616 34.095 32.500 -0.034 0.000 1.123 416 K HN 0.900 nan 8.250 nan 0.000 0.433 417 S N 2.708 118.413 115.700 0.008 0.000 2.586 417 S HA 0.251 4.717 4.470 -0.005 0.000 0.277 417 S C -0.497 174.136 174.600 0.055 0.000 1.131 417 S CA -0.773 57.443 58.200 0.027 0.000 0.848 417 S CB 0.955 64.168 63.200 0.022 0.000 1.091 417 S HN 0.685 nan 8.310 nan 0.000 0.453 418 N N 1.445 120.185 118.700 0.066 0.000 2.376 418 N HA 0.113 4.850 4.740 -0.005 0.000 0.177 418 N C -0.257 175.294 175.510 0.068 0.000 1.024 418 N CA 0.764 53.850 53.050 0.059 0.000 0.893 418 N CB 0.019 38.538 38.487 0.053 0.000 0.980 418 N HN 0.629 nan 8.380 nan 0.000 0.439 419 Q N 0.746 120.602 119.800 0.094 0.000 2.337 419 Q HA 0.450 4.787 4.340 -0.005 0.000 0.260 419 Q C -1.473 174.607 176.000 0.134 0.000 0.982 419 Q CA -0.360 55.499 55.803 0.093 0.000 0.734 419 Q CB 2.571 31.357 28.738 0.079 0.000 1.272 419 Q HN -0.143 nan 8.270 nan 0.000 0.461 420 V N 1.042 121.021 119.914 0.109 0.000 2.841 420 V HA 0.596 4.713 4.120 -0.005 0.000 0.310 420 V C -0.750 175.391 176.094 0.078 0.000 1.090 420 V CA -0.984 61.392 62.300 0.127 0.000 0.930 420 V CB 2.399 34.286 31.823 0.107 0.000 1.014 420 V HN 0.541 nan 8.190 nan 0.000 0.425 421 K N 2.919 123.369 120.400 0.083 0.000 2.545 421 K HA 0.767 5.083 4.320 -0.005 0.000 0.252 421 K C -1.724 174.899 176.600 0.039 0.000 0.948 421 K CA -0.403 55.902 56.287 0.030 0.000 0.827 421 K CB 1.935 34.447 32.500 0.020 0.000 1.128 421 K HN 0.746 nan 8.250 nan 0.000 0.429 422 L N 3.583 124.799 121.223 -0.011 0.000 2.401 422 L HA 0.563 4.900 4.340 -0.005 0.000 0.266 422 L C -1.417 175.400 176.870 -0.088 0.000 0.991 422 L CA -0.143 54.702 54.840 0.007 0.000 0.818 422 L CB 1.559 43.656 42.059 0.064 0.000 1.321 422 L HN 0.758 nan 8.230 nan 0.000 0.413 423 E N 3.297 123.454 120.200 -0.072 0.000 2.393 423 E HA 0.691 5.037 4.350 -0.005 0.000 0.273 423 E C -1.825 174.666 176.600 -0.181 0.000 0.918 423 E CA -1.009 55.261 56.400 -0.216 0.000 0.773 423 E CB 2.619 32.110 29.700 -0.348 0.000 1.275 423 E HN 0.295 nan 8.360 nan 0.000 0.451 424 V N 1.763 121.501 119.914 -0.293 0.000 2.588 424 V HA 0.447 4.564 4.120 -0.005 0.000 0.304 424 V C -1.302 174.560 176.094 -0.387 0.000 1.042 424 V CA -0.716 61.459 62.300 -0.209 0.000 0.877 424 V CB 1.070 32.797 31.823 -0.159 0.000 0.996 424 V HN 0.581 nan 8.190 nan 0.000 0.425 425 F N 1.519 121.465 119.950 -0.006 0.000 2.444 425 F HA 0.477 5.005 4.527 0.001 0.000 0.342 425 F C 0.744 176.563 175.800 0.032 0.000 1.121 425 F CA -0.683 57.311 58.000 -0.011 0.000 0.997 425 F CB 1.407 40.382 39.000 -0.042 0.000 1.130 425 F HN 0.453 nan 8.300 nan 0.000 0.454 426 E N 3.332 123.649 120.200 0.195 0.000 2.414 426 E HA 0.199 4.546 4.350 -0.005 0.000 0.263 426 E C -0.806 175.873 176.600 0.132 0.000 1.000 426 E CA 0.046 56.550 56.400 0.173 0.000 0.914 426 E CB 0.736 30.508 29.700 0.121 0.000 0.948 426 E HN 0.461 nan 8.360 nan 0.000 0.444 427 L N 2.625 123.902 121.223 0.090 0.000 2.334 427 L HA 0.291 4.627 4.340 -0.005 0.000 0.276 427 L C 0.424 177.296 176.870 0.003 0.000 1.014 427 L CA -0.633 54.173 54.840 -0.056 0.000 0.815 427 L CB 1.515 43.379 42.059 -0.326 0.000 1.268 427 L HN 0.559 nan 8.230 nan 0.000 0.428 428 E N 2.757 122.941 120.200 -0.027 0.000 2.392 428 E HA -0.032 4.314 4.350 -0.005 0.000 0.264 428 E C -0.455 176.208 176.600 0.104 0.000 1.024 428 E CA -0.355 56.071 56.400 0.043 0.000 0.903 428 E CB 0.750 30.474 29.700 0.039 0.000 0.963 428 E HN 0.453 nan 8.360 nan 0.000 0.432 429 N N 4.419 123.196 118.700 0.129 0.000 2.430 429 N HA 0.014 4.751 4.740 -0.005 0.000 0.265 429 N C 0.946 176.500 175.510 0.074 0.000 1.100 429 N CA -0.062 53.083 53.050 0.158 0.000 0.961 429 N CB 0.609 39.212 38.487 0.193 0.000 1.075 429 N HN 0.580 nan 8.380 nan 0.000 0.478 430 I N 0.755 121.275 120.570 -0.083 0.000 3.251 430 I HA 0.109 4.275 4.170 -0.005 0.000 0.277 430 I C 0.653 176.583 176.117 -0.313 0.000 1.268 430 I CA 0.074 61.246 61.300 -0.213 0.000 1.449 430 I CB -0.097 37.644 38.000 -0.433 0.000 1.083 430 I HN 0.396 nan 8.210 nan 0.000 0.464 431 W N 0.864 122.238 121.300 0.124 0.000 2.574 431 W HA 0.413 5.070 4.660 -0.006 0.000 0.282 431 W C 0.705 177.260 176.519 0.059 0.000 1.197 431 W CA -0.272 57.119 57.345 0.078 0.000 1.376 431 W CB 0.135 29.638 29.460 0.071 0.000 1.091 431 W HN 0.091 nan 8.180 nan 0.000 0.569 432 L N 0.000 121.382 121.223 0.265 0.000 2.949 432 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 432 L CA 0.000 54.938 54.840 0.164 0.000 0.813 432 L CB 0.000 42.156 42.059 0.161 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502