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 1uyp_1_A 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 FEDETTKEIE 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 0.000 176.704 176.870 -0.276 0.000 1.165 1 L CA 0.000 54.636 54.840 -0.339 0.000 0.813 1 L CB 0.000 41.714 42.059 -0.575 0.000 0.961 2 F N 1.813 121.796 119.950 0.056 0.000 2.765 2 F HA 0.312 4.885 4.527 0.077 0.000 0.302 2 F C 0.886 176.718 175.800 0.054 0.000 1.111 2 F CA -0.395 57.648 58.000 0.072 0.000 1.359 2 F CB 0.237 39.302 39.000 0.109 0.000 1.097 2 F HN -0.150 nan 8.300 nan 0.000 0.577 3 K N 2.636 123.065 120.400 0.049 0.000 2.436 3 K HA 0.068 4.435 4.320 0.078 0.000 0.282 3 K C -2.404 173.914 176.600 -0.470 0.000 1.044 3 K CA -1.642 54.322 56.287 -0.538 0.000 1.028 3 K CB -0.110 32.102 32.500 -0.480 0.000 0.919 3 K HN -0.166 nan 8.250 nan 0.000 0.474 4 P HA -0.090 nan 4.420 nan 0.000 0.264 4 P C 0.083 177.444 177.300 0.101 0.000 1.183 4 P CA 0.181 63.146 63.100 -0.224 0.000 0.763 4 P CB 0.495 32.114 31.700 -0.134 0.000 0.807 5 N N 2.043 120.792 118.700 0.081 0.000 2.142 5 N HA -0.150 4.637 4.740 0.078 0.000 0.186 5 N C 0.905 176.569 175.510 0.256 0.000 1.023 5 N CA 1.678 54.873 53.050 0.241 0.000 0.852 5 N CB -0.120 38.510 38.487 0.239 0.000 0.998 5 N HN 0.635 nan 8.380 nan 0.000 0.424 6 Y N -1.842 118.519 120.300 0.101 0.000 2.768 6 Y HA 0.487 5.085 4.550 0.080 0.000 0.249 6 Y C -0.351 175.508 175.900 -0.069 0.000 1.146 6 Y CA -0.946 57.109 58.100 -0.075 0.000 1.171 6 Y CB -0.743 37.612 38.460 -0.175 0.000 1.249 6 Y HN -0.115 nan 8.280 nan 0.000 0.567 7 H N 0.196 119.275 119.070 0.016 0.000 2.616 7 H HA 0.420 5.022 4.556 0.078 0.000 0.353 7 H C -1.394 174.167 175.328 0.387 0.000 1.170 7 H CA -1.105 55.029 56.048 0.143 0.000 1.212 7 H CB 1.663 31.417 29.762 -0.013 0.000 1.653 7 H HN 0.174 nan 8.280 nan 0.000 0.537 8 F N 3.646 123.767 119.950 0.286 0.000 2.443 8 F HA 0.306 4.879 4.527 0.077 0.000 0.353 8 F C -0.972 174.901 175.800 0.122 0.000 1.101 8 F CA -0.478 57.597 58.000 0.126 0.000 1.226 8 F CB 0.018 38.761 39.000 -0.428 0.000 1.140 8 F HN 0.432 nan 8.300 nan 0.000 0.557 9 F N 5.670 124.939 119.950 -1.135 0.000 2.678 9 F HA 0.669 5.243 4.527 0.078 0.000 0.308 9 F C -3.198 171.930 175.800 -1.119 0.000 1.118 9 F CA -2.916 54.528 58.000 -0.926 0.000 0.959 9 F CB 0.503 39.051 39.000 -0.753 0.000 1.305 9 F HN 0.207 nan 8.300 nan 0.000 0.443 10 P HA 0.226 nan 4.420 nan 0.000 0.274 10 P C 1.046 177.987 177.300 -0.599 0.000 1.231 10 P CA -0.274 62.495 63.100 -0.551 0.000 0.790 10 P CB 1.513 33.156 31.700 -0.094 0.000 0.951 11 I N -1.341 118.867 120.570 -0.604 0.000 2.614 11 I HA 0.012 4.229 4.170 0.078 0.000 0.258 11 I C 0.710 176.726 176.117 -0.168 0.000 1.189 11 I CA 1.095 62.068 61.300 -0.544 0.000 1.462 11 I CB -0.277 37.395 38.000 -0.548 0.000 1.092 11 I HN 0.308 nan 8.210 nan 0.000 0.442 12 T N -0.610 113.977 114.554 0.055 0.000 2.827 12 T HA 0.545 4.942 4.350 0.078 0.000 0.328 12 T C -0.297 174.615 174.700 0.352 0.000 1.598 12 T CA 0.314 62.541 62.100 0.212 0.000 1.043 12 T CB 0.999 69.954 68.868 0.146 0.000 1.447 12 T HN 0.991 nan 8.240 nan 0.000 0.491 13 G N 2.014 111.014 108.800 0.334 0.000 2.584 13 G HA2 -0.132 3.875 3.960 0.078 0.000 0.229 13 G HA3 -0.132 3.875 3.960 0.078 0.000 0.229 13 G C -0.817 174.355 174.900 0.453 0.000 1.320 13 G CA 0.058 45.354 45.100 0.327 0.000 0.891 13 G HN 1.077 nan 8.290 nan 0.000 0.573 14 W N 1.206 122.671 121.300 0.275 0.000 2.478 14 W HA 0.739 5.447 4.660 0.079 0.000 0.318 14 W C -0.469 176.293 176.519 0.406 0.000 1.062 14 W CA -0.954 56.566 57.345 0.292 0.000 1.210 14 W CB 1.228 30.807 29.460 0.198 0.000 1.325 14 W HN 0.804 nan 8.180 nan 0.000 0.496 15 M N 8.341 127.692 119.600 -0.415 0.000 2.326 15 M HA 0.213 4.740 4.480 0.078 0.000 0.306 15 M C -0.453 175.447 176.300 -0.667 0.000 1.054 15 M CA -0.280 54.896 55.300 -0.208 0.000 0.922 15 M CB 1.423 33.972 32.600 -0.085 0.000 1.632 15 M HN 0.631 nan 8.290 nan 0.000 0.436 16 N N 2.140 120.532 118.700 -0.514 0.000 2.297 16 N HA 0.289 5.075 4.740 0.078 0.000 0.173 16 N C -1.103 173.904 175.510 -0.838 0.000 1.566 16 N CA -0.436 51.806 53.050 -1.346 0.000 1.092 16 N CB -0.316 37.398 38.487 -1.289 0.000 1.459 16 N HN 0.472 nan 8.380 nan 0.000 0.310 17 D N 2.959 123.045 120.400 -0.524 0.000 2.488 17 D HA 0.193 4.880 4.640 0.078 0.000 0.238 17 D C -2.050 174.128 176.300 -0.203 0.000 1.138 17 D CA -0.450 53.380 54.000 -0.284 0.000 0.873 17 D CB -0.011 40.689 40.800 -0.166 0.000 1.183 17 D HN 0.297 nan 8.370 nan 0.000 0.458 18 P HA 0.119 nan 4.420 nan 0.000 0.271 18 P C -0.539 176.614 177.300 -0.244 0.000 1.216 18 P CA -0.315 62.684 63.100 -0.168 0.000 0.771 18 P CB 0.813 32.431 31.700 -0.137 0.000 0.864 19 N N 0.691 119.184 118.700 -0.344 0.000 2.321 19 N HA 0.424 5.211 4.740 0.078 0.000 0.290 19 N C 0.578 175.917 175.510 -0.286 0.000 1.212 19 N CA -0.097 52.629 53.050 -0.541 0.000 0.767 19 N CB 1.472 39.099 38.487 -1.433 0.000 1.494 19 N HN 0.605 nan 8.380 nan 0.000 0.479 20 G N 0.408 109.117 108.800 -0.152 0.000 2.283 20 G HA2 -0.256 3.751 3.960 0.078 0.000 0.280 20 G HA3 -0.256 3.751 3.960 0.078 0.000 0.280 20 G C -0.254 174.794 174.900 0.247 0.000 1.029 20 G CA 0.057 45.242 45.100 0.140 0.000 0.840 20 G HN 0.449 nan 8.290 nan 0.000 0.505 21 L N -0.159 121.056 121.223 -0.013 0.000 2.500 21 L HA 0.533 4.920 4.340 0.078 0.000 0.272 21 L C 0.777 177.662 176.870 0.026 0.000 1.149 21 L CA 0.194 54.841 54.840 -0.321 0.000 0.897 21 L CB 0.611 42.093 42.059 -0.960 0.000 1.178 21 L HN 0.356 nan 8.230 nan 0.000 0.473 22 I N 3.124 123.960 120.570 0.442 0.000 2.775 22 I HA 0.317 4.534 4.170 0.078 0.000 0.295 22 I C -1.494 175.180 176.117 0.930 0.000 1.287 22 I CA -0.674 61.073 61.300 0.745 0.000 1.029 22 I CB 2.689 41.019 38.000 0.551 0.000 1.282 22 I HN 0.316 nan 8.210 nan 0.000 0.426 23 F N 7.794 128.129 119.950 0.641 0.000 2.371 23 F HA 0.479 5.054 4.527 0.079 0.000 0.363 23 F C -1.421 174.607 175.800 0.380 0.000 1.122 23 F CA -0.287 57.887 58.000 0.289 0.000 1.129 23 F CB 0.653 39.649 39.000 -0.006 0.000 1.173 23 F HN 0.482 nan 8.300 nan 0.000 0.489 24 W N 8.222 129.343 121.300 -0.299 0.000 3.042 24 W HA 0.384 5.090 4.660 0.077 0.000 0.337 24 W C -0.651 175.696 176.519 -0.288 0.000 1.086 24 W CA -1.388 55.853 57.345 -0.173 0.000 1.236 24 W CB 0.978 30.435 29.460 -0.005 0.000 1.381 24 W HN 0.586 nan 8.180 nan 0.000 0.472 25 K N 4.871 124.740 120.400 -0.884 0.000 3.156 25 K HA -0.201 4.166 4.320 0.078 0.000 0.266 25 K C 0.890 177.160 176.600 -0.551 0.000 0.966 25 K CA 1.357 57.170 56.287 -0.790 0.000 0.719 25 K CB -1.493 30.354 32.500 -1.089 0.000 1.333 25 K HN 1.371 nan 8.250 nan 0.000 0.468 26 G N -0.312 108.036 108.800 -0.753 0.000 2.159 26 G HA2 -0.335 3.672 3.960 0.078 0.000 0.256 26 G HA3 -0.335 3.672 3.960 0.078 0.000 0.256 26 G C -0.163 174.429 174.900 -0.514 0.000 0.977 26 G CA 0.926 45.680 45.100 -0.578 0.000 0.652 26 G HN 0.377 nan 8.290 nan 0.000 0.531 27 K N -0.764 119.268 120.400 -0.613 0.000 2.435 27 K HA 0.509 4.876 4.320 0.078 0.000 0.251 27 K C -1.149 175.393 176.600 -0.097 0.000 0.954 27 K CA -1.013 55.145 56.287 -0.215 0.000 0.820 27 K CB 1.681 34.156 32.500 -0.041 0.000 1.292 27 K HN 0.077 nan 8.250 nan 0.000 0.436 28 Y N 1.397 121.866 120.300 0.281 0.000 2.436 28 Y HA 0.131 4.728 4.550 0.080 0.000 0.343 28 Y C 0.186 176.344 175.900 0.430 0.000 1.008 28 Y CA -0.180 58.192 58.100 0.454 0.000 1.241 28 Y CB 0.281 38.866 38.460 0.208 0.000 1.153 28 Y HN 0.423 nan 8.280 nan 0.000 0.521 29 H N 3.561 123.017 119.070 0.644 0.000 2.489 29 H HA 0.458 5.061 4.556 0.078 0.000 0.322 29 H C -0.553 174.993 175.328 0.364 0.000 1.091 29 H CA -0.613 55.694 56.048 0.431 0.000 1.291 29 H CB 1.226 31.237 29.762 0.415 0.000 1.436 29 H HN 0.651 nan 8.280 nan 0.000 0.480 30 M N 4.362 124.029 119.600 0.112 0.000 2.197 30 M HA 0.437 4.964 4.480 0.078 0.000 0.301 30 M C -1.756 174.350 176.300 -0.323 0.000 0.987 30 M CA -0.436 54.781 55.300 -0.140 0.000 0.921 30 M CB 0.787 33.079 32.600 -0.513 0.000 1.569 30 M HN 0.380 nan 8.290 nan 0.000 0.431 31 F N 3.650 123.555 119.950 -0.075 0.000 2.518 31 F HA 0.793 5.367 4.527 0.078 0.000 0.338 31 F C -0.667 174.964 175.800 -0.281 0.000 1.065 31 F CA -0.344 57.534 58.000 -0.203 0.000 1.012 31 F CB 1.363 40.157 39.000 -0.343 0.000 1.297 31 F HN 0.575 nan 8.300 nan 0.000 0.489 32 Y N -2.058 118.075 120.300 -0.278 0.000 2.565 32 Y HA 0.385 4.982 4.550 0.079 0.000 0.330 32 Y C -1.329 174.413 175.900 -0.263 0.000 1.150 32 Y CA -1.710 56.193 58.100 -0.327 0.000 1.055 32 Y CB 0.543 38.886 38.460 -0.194 0.000 1.337 32 Y HN 0.371 nan 8.280 nan 0.000 0.457 33 Q N 2.532 122.276 119.800 -0.094 0.000 2.255 33 Q HA 0.079 4.466 4.340 0.078 0.000 0.280 33 Q C -1.549 174.638 176.000 0.311 0.000 1.068 33 Q CA 0.643 56.476 55.803 0.050 0.000 0.911 33 Q CB 0.633 29.407 28.738 0.059 0.000 1.157 33 Q HN 0.738 nan 8.270 nan 0.000 0.380 34 Y N 3.004 123.372 120.300 0.113 0.000 2.421 34 Y HA 0.304 4.901 4.550 0.079 0.000 0.339 34 Y C -1.078 174.904 175.900 0.138 0.000 0.996 34 Y CA -1.868 56.342 58.100 0.183 0.000 1.046 34 Y CB 1.516 39.997 38.460 0.035 0.000 1.226 34 Y HN 0.502 nan 8.280 nan 0.000 0.445 35 N N 7.706 126.412 118.700 0.010 0.000 2.569 35 N HA 0.407 5.193 4.740 0.078 0.000 0.254 35 N C -2.422 172.797 175.510 -0.485 0.000 1.004 35 N CA -2.549 50.356 53.050 -0.240 0.000 0.904 35 N CB 1.957 40.406 38.487 -0.063 0.000 1.165 35 N HN 0.311 nan 8.380 nan 0.000 0.513 36 P HA -0.044 nan 4.420 nan 0.000 0.230 36 P C 0.703 177.927 177.300 -0.127 0.000 1.158 36 P CA 0.711 63.497 63.100 -0.525 0.000 0.769 36 P CB 0.537 32.005 31.700 -0.388 0.000 0.807 37 R N 0.559 121.001 120.500 -0.097 0.000 2.115 37 R HA 0.021 4.408 4.340 0.078 0.000 0.226 37 R C 0.999 177.315 176.300 0.027 0.000 1.100 37 R CA 0.978 57.066 56.100 -0.021 0.000 0.980 37 R CB -0.197 30.088 30.300 -0.025 0.000 0.875 37 R HN 0.377 nan 8.270 nan 0.000 0.445 38 K N -1.185 119.250 120.400 0.058 0.000 2.625 38 K HA 0.216 4.583 4.320 0.078 0.000 0.284 38 K C -2.934 173.780 176.600 0.191 0.000 0.984 38 K CA -1.549 54.799 56.287 0.102 0.000 0.865 38 K CB 1.785 34.327 32.500 0.069 0.000 1.468 38 K HN -0.309 nan 8.250 nan 0.000 0.407 39 P HA 0.129 nan 4.420 nan 0.000 0.237 39 P C -1.087 176.478 177.300 0.442 0.000 1.723 39 P CA 0.309 63.614 63.100 0.342 0.000 0.882 39 P CB 0.040 31.866 31.700 0.210 0.000 1.810 40 E N -0.629 119.765 120.200 0.324 0.000 2.408 40 E HA 0.168 4.565 4.350 0.078 0.000 0.275 40 E C -1.114 175.316 176.600 -0.284 0.000 0.935 40 E CA -0.789 55.631 56.400 0.035 0.000 0.775 40 E CB 1.275 30.980 29.700 0.009 0.000 1.277 40 E HN 0.115 nan 8.360 nan 0.000 0.455 41 W N 1.445 122.081 121.300 -1.107 0.000 2.210 41 W HA 0.412 5.118 4.660 0.078 0.000 0.330 41 W C 0.393 176.691 176.519 -0.369 0.000 1.334 41 W CA 1.445 58.173 57.345 -1.028 0.000 1.227 41 W CB 0.541 29.448 29.460 -0.922 0.000 1.178 41 W HN 0.613 nan 8.180 nan 0.000 0.560 42 G N 3.206 111.459 108.800 -0.911 0.000 2.339 42 G HA2 0.065 4.072 3.960 0.078 0.000 0.302 42 G HA3 0.065 4.072 3.960 0.078 0.000 0.302 42 G C -0.604 173.935 174.900 -0.601 0.000 1.425 42 G CA -0.595 43.967 45.100 -0.898 0.000 0.899 42 G HN 0.772 nan 8.290 nan 0.000 0.619 43 N N -0.732 117.727 118.700 -0.402 0.000 2.705 43 N HA -0.168 4.619 4.740 0.078 0.000 0.255 43 N C 0.368 175.787 175.510 -0.152 0.000 1.008 43 N CA 0.700 53.643 53.050 -0.179 0.000 0.742 43 N CB -0.685 37.743 38.487 -0.099 0.000 0.906 43 N HN 0.598 nan 8.380 nan 0.000 0.541 44 I N 0.523 120.992 120.570 -0.168 0.000 2.533 44 I HA 0.068 4.285 4.170 0.078 0.000 0.284 44 I C 1.151 177.313 176.117 0.074 0.000 1.109 44 I CA -0.232 61.026 61.300 -0.070 0.000 1.412 44 I CB -0.062 37.926 38.000 -0.020 0.000 1.396 44 I HN 0.297 nan 8.210 nan 0.000 0.543 45 C N 6.021 125.351 119.300 0.050 0.000 2.531 45 C HA 0.490 4.997 4.460 0.078 0.000 0.369 45 C C -0.305 174.796 174.990 0.186 0.000 1.258 45 C CA -0.668 58.357 59.018 0.013 0.000 1.876 45 C CB 1.624 29.253 27.740 -0.185 0.000 2.256 45 C HN 0.704 nan 8.230 nan 0.000 0.510 46 W N 1.487 122.631 121.300 -0.261 0.000 2.291 46 W HA 0.521 5.229 4.660 0.079 0.000 0.312 46 W C 0.608 176.917 176.519 -0.350 0.000 1.061 46 W CA -0.393 56.782 57.345 -0.283 0.000 1.296 46 W CB 0.439 29.691 29.460 -0.348 0.000 1.223 46 W HN 0.923 nan 8.180 nan 0.000 0.421 47 G N 1.722 110.204 108.800 -0.530 0.000 2.634 47 G HA2 0.254 4.261 3.960 0.078 0.000 0.255 47 G HA3 0.254 4.261 3.960 0.078 0.000 0.255 47 G C -1.242 173.304 174.900 -0.590 0.000 1.205 47 G CA -0.272 44.281 45.100 -0.912 0.000 0.884 47 G HN 0.603 nan 8.290 nan 0.000 0.549 48 H N -0.718 118.155 119.070 -0.329 0.000 2.877 48 H HA 0.551 5.154 4.556 0.078 0.000 0.347 48 H C -0.783 174.486 175.328 -0.099 0.000 1.042 48 H CA -0.534 55.343 56.048 -0.285 0.000 1.276 48 H CB 1.700 31.372 29.762 -0.149 0.000 1.681 48 H HN 0.779 nan 8.280 nan 0.000 0.521 49 A N 4.003 126.568 122.820 -0.425 0.000 2.527 49 A HA 0.698 5.065 4.320 0.078 0.000 0.293 49 A C -1.522 175.863 177.584 -0.332 0.000 1.117 49 A CA -0.578 51.227 52.037 -0.386 0.000 0.723 49 A CB 2.125 20.770 19.000 -0.591 0.000 1.313 49 A HN 0.409 nan 8.150 nan 0.000 0.411 50 V N 0.463 120.328 119.914 -0.082 0.000 2.971 50 V HA 0.860 5.027 4.120 0.078 0.000 0.309 50 V C -0.642 175.464 176.094 0.020 0.000 1.130 50 V CA 0.404 62.653 62.300 -0.084 0.000 0.964 50 V CB 2.429 34.020 31.823 -0.388 0.000 1.029 50 V HN 1.914 nan 8.190 nan 0.000 0.427 51 S N 2.455 118.061 115.700 -0.158 0.000 2.579 51 S HA 0.554 5.071 4.470 0.078 0.000 0.272 51 S C -0.393 174.147 174.600 -0.100 0.000 1.141 51 S CA -0.614 57.379 58.200 -0.344 0.000 0.843 51 S CB 1.911 64.485 63.200 -1.043 0.000 1.122 51 S HN 0.637 nan 8.310 nan 0.000 0.468 52 D N 0.817 121.177 120.400 -0.066 0.000 2.323 52 D HA 0.090 4.777 4.640 0.078 0.000 0.209 52 D C 0.445 176.857 176.300 0.187 0.000 0.973 52 D CA 1.210 55.245 54.000 0.059 0.000 0.874 52 D CB -0.047 40.750 40.800 -0.004 0.000 0.930 52 D HN 0.801 nan 8.370 nan 0.000 0.521 53 D N -1.033 119.366 120.400 -0.001 0.000 2.672 53 D HA 0.022 4.709 4.640 0.078 0.000 0.287 53 D C 0.994 177.003 176.300 -0.486 0.000 1.559 53 D CA -0.364 53.553 54.000 -0.138 0.000 0.796 53 D CB -0.613 40.132 40.800 -0.092 0.000 1.181 53 D HN 0.021 nan 8.370 nan 0.000 0.458 54 L N -0.696 120.056 121.223 -0.785 0.000 4.884 54 L HA -0.294 4.093 4.340 0.078 0.000 0.430 54 L C 0.554 176.997 176.870 -0.713 0.000 1.087 54 L CA 0.869 55.181 54.840 -0.879 0.000 1.033 54 L CB -1.442 40.125 42.059 -0.820 0.000 2.030 54 L HN 0.211 nan 8.230 nan 0.000 0.762 55 V N -2.835 116.591 119.914 -0.814 0.000 3.141 55 V HA 0.117 4.284 4.120 0.078 0.000 0.225 55 V C 1.033 176.602 176.094 -0.874 0.000 1.352 55 V CA 0.308 62.199 62.300 -0.681 0.000 1.316 55 V CB 0.213 31.701 31.823 -0.558 0.000 1.126 55 V HN 0.284 nan 8.190 nan 0.000 0.493 56 H N 0.261 118.971 119.070 -0.599 0.000 2.923 56 H HA 0.136 4.739 4.556 0.078 0.000 0.251 56 H C -0.778 174.271 175.328 -0.465 0.000 1.741 56 H CA -0.661 55.111 56.048 -0.460 0.000 1.387 56 H CB -0.517 29.058 29.762 -0.311 0.000 1.740 56 H HN 0.396 nan 8.280 nan 0.000 0.544 57 W N 2.037 123.193 121.300 -0.240 0.000 2.202 57 W HA 0.313 5.019 4.660 0.077 0.000 0.332 57 W C 0.720 177.150 176.519 -0.148 0.000 1.263 57 W CA -0.500 56.734 57.345 -0.184 0.000 1.223 57 W CB 0.908 30.305 29.460 -0.106 0.000 1.128 57 W HN 0.166 nan 8.180 nan 0.000 0.573 58 R N 1.914 122.518 120.500 0.174 0.000 2.532 58 R HA 0.223 4.609 4.340 0.078 0.000 0.297 58 R C -0.523 175.862 176.300 0.141 0.000 0.984 58 R CA -1.075 55.121 56.100 0.160 0.000 0.884 58 R CB 1.362 31.718 30.300 0.094 0.000 1.182 58 R HN 0.467 nan 8.270 nan 0.000 0.442 59 H N 2.927 122.170 119.070 0.288 0.000 2.815 59 H HA 0.094 4.697 4.556 0.078 0.000 0.350 59 H C 0.023 175.408 175.328 0.096 0.000 1.080 59 H CA 0.421 56.589 56.048 0.200 0.000 1.433 59 H CB 0.899 30.753 29.762 0.153 0.000 1.432 59 H HN 0.059 nan 8.280 nan 0.000 0.592 60 L N 3.869 125.194 121.223 0.171 0.000 2.256 60 L HA 0.397 4.784 4.340 0.078 0.000 0.261 60 L C -1.856 175.133 176.870 0.198 0.000 1.022 60 L CA -2.526 52.390 54.840 0.127 0.000 0.828 60 L CB 0.747 42.793 42.059 -0.022 0.000 1.374 60 L HN 0.484 nan 8.230 nan 0.000 0.436 61 P HA 0.063 nan 4.420 nan 0.000 0.267 61 P C -0.608 176.840 177.300 0.247 0.000 1.201 61 P CA -0.324 62.917 63.100 0.236 0.000 0.775 61 P CB 0.273 32.121 31.700 0.247 0.000 0.854 62 V N 1.986 122.020 119.914 0.199 0.000 2.617 62 V HA 0.020 4.187 4.120 0.078 0.000 0.304 62 V C 1.444 177.577 176.094 0.065 0.000 1.040 62 V CA 1.296 63.639 62.300 0.072 0.000 1.149 62 V CB 0.139 31.929 31.823 -0.055 0.000 0.914 62 V HN 0.782 nan 8.190 nan 0.000 0.487 63 A N 5.927 128.728 122.820 -0.033 0.000 1.901 63 A HA 0.378 4.745 4.320 0.078 0.000 0.210 63 A C 0.657 178.095 177.584 -0.243 0.000 1.208 63 A CA 0.604 52.544 52.037 -0.161 0.000 0.644 63 A CB 0.108 18.797 19.000 -0.519 0.000 0.863 63 A HN 0.617 nan 8.150 nan 0.000 0.454 64 L N -0.266 120.748 121.223 -0.348 0.000 2.385 64 L HA 0.549 4.936 4.340 0.078 0.000 0.273 64 L C -1.577 175.094 176.870 -0.330 0.000 0.990 64 L CA -0.705 53.902 54.840 -0.389 0.000 0.821 64 L CB 1.743 43.329 42.059 -0.788 0.000 1.279 64 L HN 0.315 nan 8.230 nan 0.000 0.412 65 Y N 2.359 122.582 120.300 -0.128 0.000 2.524 65 Y HA 0.516 5.113 4.550 0.079 0.000 0.344 65 Y C -1.993 173.899 175.900 -0.014 0.000 1.012 65 Y CA -2.126 55.951 58.100 -0.039 0.000 1.068 65 Y CB 1.678 40.127 38.460 -0.018 0.000 1.249 65 Y HN 0.384 nan 8.280 nan 0.000 0.468 66 P HA 0.081 nan 4.420 nan 0.000 0.274 66 P C -0.404 177.010 177.300 0.190 0.000 1.231 66 P CA -0.110 63.169 63.100 0.299 0.000 0.790 66 P CB 1.368 33.233 31.700 0.275 0.000 0.951 67 D N 0.091 120.586 120.400 0.159 0.000 2.269 67 D HA -0.039 4.648 4.640 0.078 0.000 0.208 67 D C 0.458 176.745 176.300 -0.021 0.000 0.963 67 D CA 1.434 55.444 54.000 0.017 0.000 0.864 67 D CB 0.080 40.854 40.800 -0.043 0.000 0.936 67 D HN 0.607 nan 8.370 nan 0.000 0.505 68 D N -2.094 118.300 120.400 -0.010 0.000 2.768 68 D HA 0.153 4.839 4.640 0.078 0.000 0.327 68 D C 0.122 176.452 176.300 0.050 0.000 1.302 68 D CA -0.585 53.409 54.000 -0.009 0.000 0.897 68 D CB 0.388 41.153 40.800 -0.059 0.000 1.420 68 D HN -0.378 nan 8.370 nan 0.000 0.494 69 E N -1.078 119.147 120.200 0.042 0.000 2.418 69 E HA 0.064 4.461 4.350 0.078 0.000 0.197 69 E C 0.991 177.633 176.600 0.069 0.000 1.026 69 E CA 1.337 57.765 56.400 0.046 0.000 0.862 69 E CB -0.256 29.457 29.700 0.022 0.000 0.799 69 E HN 0.584 nan 8.360 nan 0.000 0.518 70 T N -2.603 112.029 114.554 0.129 0.000 3.129 70 T HA 0.213 4.610 4.350 0.078 0.000 0.267 70 T C -0.007 174.772 174.700 0.132 0.000 1.018 70 T CA -0.466 61.709 62.100 0.126 0.000 0.903 70 T CB -0.071 68.855 68.868 0.096 0.000 1.067 70 T HN -0.048 nan 8.240 nan 0.000 0.549 71 H N 0.191 119.220 119.070 -0.068 0.000 2.737 71 H HA 0.837 5.440 4.556 0.078 0.000 0.358 71 H C 0.320 175.617 175.328 -0.051 0.000 1.187 71 H CA -0.481 55.462 56.048 -0.173 0.000 1.221 71 H CB 1.663 31.234 29.762 -0.317 0.000 1.799 71 H HN 0.399 nan 8.280 nan 0.000 0.568 72 G N -0.542 108.258 108.800 0.000 0.000 2.659 72 G HA2 0.466 4.473 3.960 0.078 0.000 0.296 72 G HA3 0.466 4.473 3.960 0.078 0.000 0.296 72 G C -1.464 173.570 174.900 0.223 0.000 1.369 72 G CA -0.702 44.481 45.100 0.138 0.000 0.937 72 G HN 0.481 nan 8.290 nan 0.000 0.485 73 V N 2.639 122.774 119.914 0.369 0.000 2.304 73 V HA 0.334 4.501 4.120 0.078 0.000 0.262 73 V C -0.123 176.366 176.094 0.658 0.000 1.061 73 V CA -0.615 61.917 62.300 0.387 0.000 0.872 73 V CB -0.521 31.299 31.823 -0.005 0.000 1.077 73 V HN 0.472 nan 8.190 nan 0.000 0.480 74 F N 1.521 121.704 119.950 0.390 0.000 2.234 74 F HA 0.395 4.969 4.527 0.079 0.000 0.292 74 F C 1.435 177.537 175.800 0.502 0.000 1.187 74 F CA -0.854 57.363 58.000 0.361 0.000 1.128 74 F CB 0.430 39.575 39.000 0.242 0.000 1.507 74 F HN 0.327 nan 8.300 nan 0.000 0.512 75 S N -0.770 115.209 115.700 0.466 0.000 2.584 75 S HA 0.580 5.097 4.470 0.078 0.000 0.270 75 S C 0.342 175.185 174.600 0.405 0.000 1.346 75 S CA 0.257 58.637 58.200 0.300 0.000 1.018 75 S CB 0.845 64.090 63.200 0.075 0.000 0.899 75 S HN 0.943 nan 8.310 nan 0.000 0.542 76 G N 0.321 109.337 108.800 0.359 0.000 2.341 76 G HA2 0.536 4.543 3.960 0.078 0.000 0.299 76 G HA3 0.536 4.543 3.960 0.078 0.000 0.299 76 G C -1.151 173.902 174.900 0.255 0.000 1.274 76 G CA -0.161 45.150 45.100 0.353 0.000 0.853 76 G HN 0.966 nan 8.290 nan 0.000 0.493 77 S N -1.470 114.364 115.700 0.224 0.000 2.745 77 S HA 0.950 5.467 4.470 0.078 0.000 0.306 77 S C -0.303 174.361 174.600 0.106 0.000 1.137 77 S CA 0.021 58.298 58.200 0.128 0.000 0.900 77 S CB 1.759 65.007 63.200 0.080 0.000 1.176 77 S HN 2.334 nan 8.310 nan 0.000 0.520 78 A N -0.011 122.844 122.820 0.057 0.000 2.435 78 A HA 0.887 5.253 4.320 0.078 0.000 0.304 78 A C -1.097 176.357 177.584 -0.216 0.000 1.064 78 A CA -0.802 51.222 52.037 -0.021 0.000 0.727 78 A CB 1.639 20.688 19.000 0.082 0.000 1.284 78 A HN 1.025 nan 8.150 nan 0.000 0.415 79 V N 0.458 120.140 119.914 -0.387 0.000 3.159 79 V HA 0.541 4.708 4.120 0.078 0.000 0.308 79 V C -0.742 175.139 176.094 -0.355 0.000 1.190 79 V CA -0.557 61.187 62.300 -0.927 0.000 1.037 79 V CB 2.269 33.584 31.823 -0.846 0.000 1.060 79 V HN 1.029 nan 8.190 nan 0.000 0.437 80 E N 2.780 122.904 120.200 -0.127 0.000 2.176 80 E HA 0.590 4.987 4.350 0.078 0.000 0.267 80 E C -1.077 175.775 176.600 0.421 0.000 0.893 80 E CA -0.639 55.971 56.400 0.350 0.000 0.761 80 E CB 1.500 31.587 29.700 0.645 0.000 1.133 80 E HN 0.574 nan 8.360 nan 0.000 0.409 81 K N 4.199 124.842 120.400 0.405 0.000 2.535 81 K HA 0.181 4.547 4.320 0.078 0.000 0.250 81 K C -1.135 175.685 176.600 0.367 0.000 0.948 81 K CA -0.498 55.992 56.287 0.339 0.000 0.796 81 K CB 1.007 33.479 32.500 -0.047 0.000 1.216 81 K HN 0.591 nan 8.250 nan 0.000 0.432 82 D N 3.295 123.866 120.400 0.284 0.000 2.751 82 D HA -0.201 4.486 4.640 0.078 0.000 0.233 82 D C 0.700 177.147 176.300 0.244 0.000 1.149 82 D CA 1.872 56.013 54.000 0.234 0.000 0.682 82 D CB -1.163 39.767 40.800 0.216 0.000 1.068 82 D HN 1.109 nan 8.370 nan 0.000 0.429 83 G N -0.891 108.074 108.800 0.276 0.000 2.212 83 G HA2 -0.394 3.613 3.960 0.078 0.000 0.266 83 G HA3 -0.394 3.613 3.960 0.078 0.000 0.266 83 G C 0.425 175.593 174.900 0.446 0.000 0.978 83 G CA 1.025 46.294 45.100 0.282 0.000 0.632 83 G HN 0.517 nan 8.290 nan 0.000 0.537 84 K N -0.198 120.439 120.400 0.395 0.000 2.095 84 K HA 0.680 5.047 4.320 0.078 0.000 0.252 84 K C 0.342 176.982 176.600 0.065 0.000 0.977 84 K CA -0.748 55.675 56.287 0.228 0.000 0.900 84 K CB 1.312 33.817 32.500 0.009 0.000 1.060 84 K HN 0.203 nan 8.250 nan 0.000 0.449 85 M N 2.736 122.043 119.600 -0.488 0.000 2.188 85 M HA 0.336 4.863 4.480 0.078 0.000 0.357 85 M C -1.577 174.370 176.300 -0.588 0.000 1.204 85 M CA -0.336 54.559 55.300 -0.676 0.000 1.095 85 M CB 0.397 32.273 32.600 -1.208 0.000 1.604 85 M HN 0.419 nan 8.290 nan 0.000 0.464 86 F N 5.139 124.914 119.950 -0.291 0.000 2.482 86 F HA 0.516 5.089 4.527 0.078 0.000 0.331 86 F C -0.746 174.908 175.800 -0.243 0.000 1.115 86 F CA -0.591 57.260 58.000 -0.248 0.000 0.955 86 F CB 1.565 40.376 39.000 -0.315 0.000 1.136 86 F HN 0.404 nan 8.300 nan 0.000 0.452 87 L N 4.337 125.512 121.223 -0.080 0.000 2.307 87 L HA 0.734 5.121 4.340 0.078 0.000 0.284 87 L C -0.888 175.977 176.870 -0.009 0.000 1.023 87 L CA -1.061 53.700 54.840 -0.132 0.000 0.810 87 L CB 1.585 43.374 42.059 -0.451 0.000 1.231 87 L HN 0.246 nan 8.230 nan 0.000 0.423 88 V N 3.487 123.409 119.914 0.012 0.000 2.444 88 V HA 0.545 4.712 4.120 0.078 0.000 0.294 88 V C -0.900 175.217 176.094 0.038 0.000 1.022 88 V CA -0.628 61.637 62.300 -0.057 0.000 0.850 88 V CB 1.216 32.946 31.823 -0.155 0.000 0.992 88 V HN 0.685 nan 8.190 nan 0.000 0.426 89 Y N 1.001 121.206 120.300 -0.157 0.000 2.609 89 Y HA 0.730 5.327 4.550 0.078 0.000 0.336 89 Y C -0.370 175.507 175.900 -0.038 0.000 1.129 89 Y CA -1.231 56.835 58.100 -0.056 0.000 1.040 89 Y CB 1.279 39.615 38.460 -0.205 0.000 1.310 89 Y HN 0.328 nan 8.280 nan 0.000 0.460 90 T N 2.814 117.468 114.554 0.167 0.000 2.780 90 T HA 0.193 4.590 4.350 0.078 0.000 0.294 90 T C -1.490 173.389 174.700 0.298 0.000 0.949 90 T CA 0.040 62.206 62.100 0.111 0.000 1.074 90 T CB -0.153 68.828 68.868 0.189 0.000 0.910 90 T HN 0.533 nan 8.240 nan 0.000 0.501 91 Y N 4.013 124.314 120.300 0.002 0.000 2.328 91 Y HA 0.480 5.077 4.550 0.078 0.000 0.337 91 Y C -0.888 174.981 175.900 -0.051 0.000 1.008 91 Y CA -2.009 56.125 58.100 0.056 0.000 1.129 91 Y CB 0.629 39.126 38.460 0.061 0.000 1.185 91 Y HN 0.653 nan 8.280 nan 0.000 0.476 92 Y N 6.653 126.535 120.300 -0.697 0.000 2.364 92 Y HA 0.581 5.178 4.550 0.079 0.000 0.340 92 Y C -0.876 174.463 175.900 -0.934 0.000 0.975 92 Y CA -1.031 56.563 58.100 -0.842 0.000 1.089 92 Y CB 0.888 38.423 38.460 -1.541 0.000 1.192 92 Y HN 0.691 nan 8.280 nan 0.000 0.454 93 R N 4.549 124.296 120.500 -1.255 0.000 2.445 93 R HA 0.296 4.682 4.340 0.078 0.000 0.308 93 R C -1.164 174.439 176.300 -1.161 0.000 0.961 93 R CA -0.735 54.581 56.100 -1.308 0.000 0.862 93 R CB 0.769 30.495 30.300 -0.956 0.000 1.144 93 R HN 0.726 nan 8.270 nan 0.000 0.447 94 D N 5.364 125.349 120.400 -0.692 0.000 2.423 94 D HA 0.087 4.774 4.640 0.078 0.000 0.238 94 D C -2.053 174.077 176.300 -0.284 0.000 1.142 94 D CA -0.875 52.927 54.000 -0.329 0.000 0.884 94 D CB 0.770 41.522 40.800 -0.079 0.000 1.199 94 D HN 0.374 nan 8.370 nan 0.000 0.438 95 P HA 0.094 nan 4.420 nan 0.000 0.272 95 P C -0.097 177.161 177.300 -0.071 0.000 1.223 95 P CA -0.313 62.726 63.100 -0.102 0.000 0.784 95 P CB 0.634 32.313 31.700 -0.036 0.000 0.923 96 T N -2.758 111.761 114.554 -0.058 0.000 2.844 96 T HA 0.295 4.692 4.350 0.078 0.000 0.274 96 T C 1.218 175.928 174.700 0.017 0.000 0.991 96 T CA -0.299 61.766 62.100 -0.060 0.000 0.983 96 T CB 0.148 68.980 68.868 -0.060 0.000 1.310 96 T HN 0.373 nan 8.240 nan 0.000 0.596 97 H N 0.042 119.098 119.070 -0.022 0.000 2.387 97 H HA -0.052 4.551 4.556 0.078 0.000 0.299 97 H C 1.956 177.268 175.328 -0.025 0.000 1.099 97 H CA 1.887 57.923 56.048 -0.021 0.000 1.315 97 H CB -0.022 29.730 29.762 -0.016 0.000 1.380 97 H HN 0.603 nan 8.280 nan 0.000 0.513 98 N N -0.244 118.512 118.700 0.093 0.000 2.405 98 N HA 0.005 4.792 4.740 0.078 0.000 0.175 98 N C -0.457 175.054 175.510 0.003 0.000 1.051 98 N CA 0.286 53.357 53.050 0.034 0.000 0.899 98 N CB 0.506 39.005 38.487 0.020 0.000 1.000 98 N HN 0.228 nan 8.380 nan 0.000 0.451 99 K N -0.097 120.297 120.400 -0.010 0.000 2.318 99 K HA 0.538 4.905 4.320 0.078 0.000 0.249 99 K C -0.107 176.466 176.600 -0.046 0.000 0.942 99 K CA -0.976 55.290 56.287 -0.036 0.000 0.808 99 K CB 1.934 34.401 32.500 -0.055 0.000 1.189 99 K HN -0.131 nan 8.250 nan 0.000 0.428 100 G N 0.599 109.367 108.800 -0.054 0.000 2.616 100 G HA2 0.135 4.142 3.960 0.078 0.000 0.268 100 G HA3 0.135 4.142 3.960 0.078 0.000 0.268 100 G C -0.488 174.348 174.900 -0.107 0.000 1.213 100 G CA -0.630 44.435 45.100 -0.059 0.000 0.926 100 G HN 0.804 nan 8.290 nan 0.000 0.523 101 E N -0.707 119.423 120.200 -0.118 0.000 2.458 101 E HA 0.100 4.497 4.350 0.078 0.000 0.264 101 E C -0.333 176.116 176.600 -0.251 0.000 1.097 101 E CA 0.126 56.363 56.400 -0.273 0.000 0.973 101 E CB 0.690 30.294 29.700 -0.159 0.000 0.963 101 E HN 0.363 nan 8.360 nan 0.000 0.451 102 K N 1.494 121.656 120.400 -0.397 0.000 2.378 102 K HA 0.254 4.621 4.320 0.078 0.000 0.252 102 K C -1.310 175.148 176.600 -0.237 0.000 0.931 102 K CA -0.545 55.598 56.287 -0.239 0.000 0.794 102 K CB 1.676 34.047 32.500 -0.215 0.000 1.181 102 K HN 0.608 nan 8.250 nan 0.000 0.425 103 E N 1.878 122.063 120.200 -0.025 0.000 2.256 103 E HA 0.278 4.674 4.350 0.078 0.000 0.268 103 E C -1.208 175.477 176.600 0.141 0.000 0.877 103 E CA -0.844 55.594 56.400 0.063 0.000 0.757 103 E CB 2.287 32.109 29.700 0.203 0.000 1.183 103 E HN 0.739 nan 8.360 nan 0.000 0.418 104 T N -0.263 114.328 114.554 0.061 0.000 2.901 104 T HA 0.436 4.833 4.350 0.078 0.000 0.293 104 T C -0.738 173.901 174.700 -0.101 0.000 1.084 104 T CA -1.166 60.957 62.100 0.038 0.000 1.008 104 T CB 1.730 70.627 68.868 0.048 0.000 1.170 104 T HN 0.137 nan 8.240 nan 0.000 0.509 105 Q N 0.342 120.021 119.800 -0.202 0.000 2.293 105 Q HA 0.637 5.024 4.340 0.078 0.000 0.261 105 Q C -0.810 174.970 176.000 -0.366 0.000 0.960 105 Q CA -0.485 55.103 55.803 -0.359 0.000 0.882 105 Q CB 1.551 29.996 28.738 -0.489 0.000 1.275 105 Q HN 0.851 nan 8.270 nan 0.000 0.445 106 C N 0.913 119.852 119.300 -0.602 0.000 2.971 106 C HA 0.836 5.343 4.460 0.078 0.000 0.310 106 C C -0.151 174.471 174.990 -0.613 0.000 1.285 106 C CA -0.619 58.028 59.018 -0.618 0.000 1.593 106 C CB 2.385 29.598 27.740 -0.878 0.000 2.076 106 C HN 0.626 nan 8.230 nan 0.000 0.472 107 V N 1.487 121.288 119.914 -0.188 0.000 2.735 107 V HA 0.751 4.918 4.120 0.078 0.000 0.310 107 V C -0.624 175.592 176.094 0.202 0.000 1.061 107 V CA -0.382 61.948 62.300 0.050 0.000 0.913 107 V CB 1.871 33.786 31.823 0.154 0.000 1.005 107 V HN 0.685 nan 8.190 nan 0.000 0.428 108 V N 4.919 124.945 119.914 0.187 0.000 2.962 108 V HA 0.640 4.807 4.120 0.078 0.000 0.313 108 V C -0.436 175.638 176.094 -0.034 0.000 1.099 108 V CA -0.567 61.782 62.300 0.083 0.000 0.971 108 V CB 2.185 33.978 31.823 -0.049 0.000 1.028 108 V HN 0.824 nan 8.190 nan 0.000 0.430 109 M N 2.908 122.408 119.600 -0.167 0.000 2.591 109 M HA 0.697 5.224 4.480 0.078 0.000 0.306 109 M C -1.145 174.880 176.300 -0.459 0.000 1.190 109 M CA -0.188 54.779 55.300 -0.556 0.000 0.889 109 M CB 2.078 34.275 32.600 -0.673 0.000 1.728 109 M HN 0.703 nan 8.290 nan 0.000 0.458 110 S N 1.586 116.914 115.700 -0.620 0.000 2.572 110 S HA 0.415 4.932 4.470 0.078 0.000 0.274 110 S C -0.121 174.199 174.600 -0.466 0.000 1.150 110 S CA -0.437 57.387 58.200 -0.625 0.000 0.944 110 S CB 1.449 64.002 63.200 -1.078 0.000 1.071 110 S HN 0.824 nan 8.310 nan 0.000 0.479 111 E N 2.077 122.119 120.200 -0.264 0.000 2.318 111 E HA 0.001 4.397 4.350 0.078 0.000 0.193 111 E C 0.856 177.533 176.600 0.128 0.000 0.998 111 E CA 0.478 56.855 56.400 -0.038 0.000 0.859 111 E CB 0.137 29.826 29.700 -0.018 0.000 0.812 111 E HN 0.716 nan 8.360 nan 0.000 0.492 112 N N -1.049 117.652 118.700 0.002 0.000 2.159 112 N HA 0.072 4.859 4.740 0.078 0.000 0.217 112 N C 1.088 176.707 175.510 0.182 0.000 1.223 112 N CA 0.622 53.771 53.050 0.165 0.000 0.896 112 N CB 0.819 39.344 38.487 0.063 0.000 1.064 112 N HN 0.082 nan 8.380 nan 0.000 0.518 113 G N 0.175 108.836 108.800 -0.232 0.000 2.155 113 G HA2 -0.240 3.767 3.960 0.078 0.000 0.257 113 G HA3 -0.240 3.767 3.960 0.078 0.000 0.257 113 G C 0.243 175.198 174.900 0.092 0.000 0.983 113 G CA 0.742 45.720 45.100 -0.204 0.000 0.676 113 G HN 0.314 nan 8.290 nan 0.000 0.528 114 L N -0.401 120.743 121.223 -0.133 0.000 2.758 114 L HA 0.380 4.767 4.340 0.078 0.000 0.234 114 L C 0.189 177.039 176.870 -0.033 0.000 1.049 114 L CA 0.688 55.599 54.840 0.118 0.000 0.908 114 L CB 0.034 42.181 42.059 0.146 0.000 1.362 114 L HN 0.146 nan 8.230 nan 0.000 0.499 115 D N 0.174 120.391 120.400 -0.305 0.000 2.280 115 D HA 0.408 5.095 4.640 0.078 0.000 0.236 115 D C -0.912 175.068 176.300 -0.533 0.000 1.082 115 D CA 0.017 53.885 54.000 -0.221 0.000 0.834 115 D CB 1.294 42.025 40.800 -0.114 0.000 1.100 115 D HN -0.181 nan 8.370 nan 0.000 0.486 116 F N 1.112 121.017 119.950 -0.074 0.000 2.449 116 F HA 0.312 4.885 4.527 0.078 0.000 0.342 116 F C 0.416 176.140 175.800 -0.126 0.000 1.127 116 F CA -1.122 56.790 58.000 -0.148 0.000 0.975 116 F CB 1.772 40.654 39.000 -0.196 0.000 1.146 116 F HN 0.039 nan 8.300 nan 0.000 0.444 117 V N 0.405 120.307 119.914 -0.019 0.000 2.628 117 V HA 0.587 4.754 4.120 0.078 0.000 0.306 117 V C -0.500 175.591 176.094 -0.004 0.000 1.045 117 V CA -1.248 61.036 62.300 -0.026 0.000 0.905 117 V CB 1.653 33.445 31.823 -0.052 0.000 0.997 117 V HN 0.648 nan 8.190 nan 0.000 0.436 118 K N 3.134 123.532 120.400 -0.003 0.000 2.298 118 K HA 0.300 4.667 4.320 0.078 0.000 0.280 118 K C -0.824 175.813 176.600 0.061 0.000 1.032 118 K CA -0.426 55.872 56.287 0.018 0.000 0.958 118 K CB 0.980 33.456 32.500 -0.040 0.000 0.978 118 K HN 0.830 nan 8.250 nan 0.000 0.472 119 Y N 2.833 123.124 120.300 -0.015 0.000 2.442 119 Y HA -0.061 4.535 4.550 0.078 0.000 0.330 119 Y C 0.760 176.608 175.900 -0.088 0.000 1.129 119 Y CA 0.044 58.123 58.100 -0.035 0.000 1.365 119 Y CB 0.561 39.047 38.460 0.043 0.000 1.233 119 Y HN 0.650 nan 8.280 nan 0.000 0.529 120 D N 3.444 123.426 120.400 -0.697 0.000 2.219 120 D HA -0.058 4.629 4.640 0.078 0.000 0.205 120 D C 1.806 177.648 176.300 -0.763 0.000 0.970 120 D CA 1.571 55.218 54.000 -0.588 0.000 0.851 120 D CB -0.145 40.424 40.800 -0.385 0.000 0.943 120 D HN 0.876 nan 8.370 nan 0.000 0.488 121 G N 0.067 107.972 108.800 -1.492 0.000 3.181 121 G HA2 -0.077 3.929 3.960 0.078 0.000 0.219 121 G HA3 -0.077 3.929 3.960 0.078 0.000 0.219 121 G C 0.621 175.312 174.900 -0.348 0.000 1.182 121 G CA -0.335 44.278 45.100 -0.811 0.000 0.791 121 G HN 0.062 nan 8.290 nan 0.000 0.537 122 N N 1.969 120.496 118.700 -0.288 0.000 2.441 122 N HA 0.195 4.981 4.740 0.078 0.000 0.251 122 N C -1.977 173.489 175.510 -0.074 0.000 1.242 122 N CA -0.819 52.195 53.050 -0.059 0.000 0.898 122 N CB 0.990 39.435 38.487 -0.071 0.000 1.100 122 N HN 0.135 nan 8.380 nan 0.000 0.443 123 P HA 0.110 nan 4.420 nan 0.000 0.277 123 P C 0.632 177.948 177.300 0.026 0.000 1.240 123 P CA -0.375 62.712 63.100 -0.023 0.000 0.798 123 P CB 1.115 32.802 31.700 -0.021 0.000 0.979 124 V N 1.708 121.645 119.914 0.038 0.000 2.788 124 V HA 0.011 4.177 4.120 0.078 0.000 0.251 124 V C 1.098 177.233 176.094 0.069 0.000 1.068 124 V CA 1.165 63.538 62.300 0.120 0.000 1.090 124 V CB -0.249 31.668 31.823 0.157 0.000 0.710 124 V HN 0.433 nan 8.190 nan 0.000 0.467 125 I N -0.276 120.257 120.570 -0.062 0.000 2.468 125 I HA 0.215 4.432 4.170 0.078 0.000 0.284 125 I C 0.918 177.047 176.117 0.020 0.000 1.038 125 I CA -0.036 61.232 61.300 -0.054 0.000 1.083 125 I CB 2.006 39.847 38.000 -0.266 0.000 1.223 125 I HN 0.073 nan 8.210 nan 0.000 0.443 126 S N 4.527 120.259 115.700 0.052 0.000 2.470 126 S HA 0.139 4.656 4.470 0.078 0.000 0.222 126 S C 0.486 175.120 174.600 0.058 0.000 1.024 126 S CA 0.121 58.350 58.200 0.048 0.000 0.931 126 S CB 0.042 63.259 63.200 0.028 0.000 0.791 126 S HN 0.729 nan 8.310 nan 0.000 0.513 127 K N 0.123 120.549 120.400 0.044 0.000 2.556 127 K HA 0.655 5.022 4.320 0.078 0.000 0.274 127 K C -3.646 172.782 176.600 -0.287 0.000 0.966 127 K CA -2.217 54.020 56.287 -0.083 0.000 0.865 127 K CB 0.712 33.160 32.500 -0.087 0.000 1.444 127 K HN -0.164 nan 8.250 nan 0.000 0.433 128 P HA 0.151 nan 4.420 nan 0.000 0.272 128 P C -2.007 175.031 177.300 -0.438 0.000 1.240 128 P CA -1.228 61.297 63.100 -0.958 0.000 0.791 128 P CB 0.044 31.165 31.700 -0.965 0.000 0.978 129 P HA 0.046 nan 4.420 nan 0.000 0.224 129 P C -0.198 176.924 177.300 -0.296 0.000 1.157 129 P CA 1.166 63.974 63.100 -0.487 0.000 0.799 129 P CB 0.657 31.591 31.700 -1.277 0.000 0.809 130 E N -0.625 119.432 120.200 -0.238 0.000 2.393 130 E HA 0.326 4.723 4.350 0.078 0.000 0.273 130 E C -0.948 175.585 176.600 -0.113 0.000 0.918 130 E CA -0.888 55.436 56.400 -0.127 0.000 0.773 130 E CB 1.372 31.029 29.700 -0.071 0.000 1.275 130 E HN -0.118 nan 8.360 nan 0.000 0.451 131 E N 0.049 120.207 120.200 -0.070 0.000 2.404 131 E HA 0.344 4.741 4.350 0.078 0.000 0.261 131 E C 0.749 177.328 176.600 -0.035 0.000 1.074 131 E CA 1.054 57.421 56.400 -0.054 0.000 0.917 131 E CB 0.401 30.080 29.700 -0.035 0.000 0.965 131 E HN 0.758 nan 8.360 nan 0.000 0.433 132 G N 1.758 110.546 108.800 -0.020 0.000 2.153 132 G HA2 -0.297 3.710 3.960 0.078 0.000 0.252 132 G HA3 -0.297 3.710 3.960 0.078 0.000 0.252 132 G C 0.211 175.142 174.900 0.053 0.000 0.994 132 G CA 0.496 45.608 45.100 0.020 0.000 0.698 132 G HN 0.694 nan 8.290 nan 0.000 0.521 133 T N -0.680 113.875 114.554 0.001 0.000 2.806 133 T HA 0.683 5.080 4.350 0.078 0.000 0.290 133 T C 0.191 174.933 174.700 0.070 0.000 0.966 133 T CA 0.078 62.174 62.100 -0.006 0.000 1.060 133 T CB 1.885 70.685 68.868 -0.112 0.000 0.927 133 T HN 0.929 nan 8.240 nan 0.000 0.485 134 H N 0.591 119.681 119.070 0.033 0.000 3.043 134 H HA 0.622 5.225 4.556 0.078 0.000 0.302 134 H C 0.493 175.910 175.328 0.148 0.000 1.506 134 H CA -0.753 55.340 56.048 0.075 0.000 1.282 134 H CB 0.937 30.730 29.762 0.051 0.000 1.914 134 H HN 1.078 nan 8.280 nan 0.000 0.625 135 A N 0.043 122.999 122.820 0.227 0.000 2.704 135 A HA -0.276 4.091 4.320 0.078 0.000 0.299 135 A C -0.271 177.436 177.584 0.206 0.000 1.507 135 A CA 0.932 53.073 52.037 0.173 0.000 0.776 135 A CB -2.842 16.177 19.000 0.032 0.000 1.027 135 A HN 0.564 nan 8.150 nan 0.000 0.475 136 F N 1.699 121.697 119.950 0.080 0.000 2.567 136 F HA 0.530 5.104 4.527 0.078 0.000 0.352 136 F C 0.793 176.640 175.800 0.079 0.000 1.229 136 F CA 0.119 58.154 58.000 0.058 0.000 1.228 136 F CB -0.241 38.783 39.000 0.039 0.000 1.568 136 F HN 0.644 nan 8.300 nan 0.000 0.634 137 R N 2.625 123.076 120.500 -0.082 0.000 2.716 137 R HA 0.439 4.826 4.340 0.078 0.000 0.271 137 R C -1.731 174.545 176.300 -0.039 0.000 1.028 137 R CA -0.806 55.255 56.100 -0.065 0.000 0.883 137 R CB 1.086 31.480 30.300 0.157 0.000 1.250 137 R HN 0.240 nan 8.270 nan 0.000 0.465 138 D N 0.154 120.553 120.400 -0.002 0.000 3.092 138 D HA -0.057 4.630 4.640 0.078 0.000 0.253 138 D C -2.517 173.765 176.300 -0.030 0.000 1.063 138 D CA 0.284 54.302 54.000 0.030 0.000 0.886 138 D CB -0.687 40.139 40.800 0.043 0.000 1.021 138 D HN 0.522 nan 8.370 nan 0.000 0.425 139 P HA 0.101 nan 4.420 nan 0.000 0.276 139 P C -0.058 177.208 177.300 -0.057 0.000 1.264 139 P CA -0.067 62.945 63.100 -0.148 0.000 0.769 139 P CB 0.886 32.412 31.700 -0.290 0.000 0.840 140 K N 4.038 124.429 120.400 -0.017 0.000 2.334 140 K HA 0.329 4.696 4.320 0.078 0.000 0.265 140 K C -1.022 175.625 176.600 0.079 0.000 1.039 140 K CA -0.802 55.513 56.287 0.047 0.000 0.920 140 K CB 0.932 33.477 32.500 0.075 0.000 1.160 140 K HN 0.193 nan 8.250 nan 0.000 0.451 141 V N 5.841 125.811 119.914 0.093 0.000 2.427 141 V HA 0.406 4.573 4.120 0.078 0.000 0.286 141 V C 0.368 176.662 176.094 0.334 0.000 1.034 141 V CA -0.860 61.546 62.300 0.177 0.000 0.893 141 V CB 1.439 33.311 31.823 0.082 0.000 0.982 141 V HN 0.845 nan 8.190 nan 0.000 0.452 142 N N 4.125 123.095 118.700 0.449 0.000 2.697 142 N HA 0.513 5.300 4.740 0.078 0.000 0.272 142 N C -1.003 174.835 175.510 0.546 0.000 1.381 142 N CA -1.079 52.310 53.050 0.566 0.000 0.797 142 N CB 2.432 41.150 38.487 0.385 0.000 1.523 142 N HN 0.409 nan 8.380 nan 0.000 0.518 143 R N -0.099 120.641 120.500 0.399 0.000 2.346 143 R HA 0.533 4.920 4.340 0.078 0.000 0.311 143 R C -1.341 174.973 176.300 0.024 0.000 0.983 143 R CA -0.258 55.869 56.100 0.045 0.000 0.880 143 R CB 0.564 30.813 30.300 -0.084 0.000 1.100 143 R HN 0.661 nan 8.270 nan 0.000 0.453 144 S N 3.447 119.130 115.700 -0.029 0.000 2.566 144 S HA 0.310 4.826 4.470 0.078 0.000 0.273 144 S C -1.257 173.317 174.600 -0.043 0.000 1.157 144 S CA -0.673 57.521 58.200 -0.010 0.000 0.938 144 S CB 0.595 63.822 63.200 0.044 0.000 1.087 144 S HN 0.795 nan 8.310 nan 0.000 0.474 145 N N 2.508 121.183 118.700 -0.043 0.000 2.714 145 N HA -0.187 4.600 4.740 0.078 0.000 0.252 145 N C 0.773 176.239 175.510 -0.073 0.000 1.014 145 N CA 1.772 54.795 53.050 -0.044 0.000 0.735 145 N CB -1.468 37.007 38.487 -0.020 0.000 0.924 145 N HN 1.631 nan 8.380 nan 0.000 0.540 146 G N -1.189 107.542 108.800 -0.115 0.000 2.153 146 G HA2 -0.317 3.689 3.960 0.078 0.000 0.252 146 G HA3 -0.317 3.689 3.960 0.078 0.000 0.252 146 G C -0.114 174.662 174.900 -0.208 0.000 0.994 146 G CA 0.844 45.853 45.100 -0.151 0.000 0.698 146 G HN 0.622 nan 8.290 nan 0.000 0.521 147 E N -1.775 118.283 120.200 -0.237 0.000 2.416 147 E HA 0.546 4.943 4.350 0.078 0.000 0.273 147 E C -0.825 175.598 176.600 -0.295 0.000 0.935 147 E CA -1.258 55.008 56.400 -0.223 0.000 0.784 147 E CB 1.373 31.032 29.700 -0.069 0.000 1.301 147 E HN 0.214 nan 8.360 nan 0.000 0.454 148 W N 1.386 122.661 121.300 -0.042 0.000 2.365 148 W HA 0.430 5.137 4.660 0.078 0.000 0.316 148 W C 0.332 176.953 176.519 0.170 0.000 1.164 148 W CA -0.494 56.874 57.345 0.038 0.000 1.204 148 W CB 0.837 30.250 29.460 -0.078 0.000 1.213 148 W HN 0.078 nan 8.180 nan 0.000 0.539 149 R N 3.216 124.018 120.500 0.504 0.000 2.494 149 R HA 0.557 4.943 4.340 0.078 0.000 0.305 149 R C -0.667 175.903 176.300 0.449 0.000 0.959 149 R CA -1.017 55.346 56.100 0.439 0.000 0.864 149 R CB 1.932 32.397 30.300 0.274 0.000 1.159 149 R HN 0.522 nan 8.270 nan 0.000 0.446 150 M N 4.413 124.248 119.600 0.392 0.000 2.321 150 M HA 0.345 4.872 4.480 0.078 0.000 0.315 150 M C -1.130 175.264 176.300 0.157 0.000 1.052 150 M CA -0.930 54.448 55.300 0.130 0.000 0.936 150 M CB 1.752 34.170 32.600 -0.303 0.000 1.639 150 M HN 0.458 nan 8.290 nan 0.000 0.433 151 V N 3.615 123.594 119.914 0.109 0.000 2.547 151 V HA 0.728 4.894 4.120 0.078 0.000 0.299 151 V C -1.046 175.087 176.094 0.065 0.000 1.040 151 V CA -0.719 61.649 62.300 0.114 0.000 0.913 151 V CB 1.718 33.600 31.823 0.100 0.000 0.992 151 V HN 0.948 nan 8.190 nan 0.000 0.449 152 L N 3.011 124.291 121.223 0.095 0.000 2.401 152 L HA 0.807 5.194 4.340 0.078 0.000 0.266 152 L C 0.731 177.646 176.870 0.076 0.000 0.991 152 L CA -0.523 54.336 54.840 0.033 0.000 0.818 152 L CB 2.286 44.345 42.059 0.001 0.000 1.321 152 L HN 0.993 nan 8.230 nan 0.000 0.413 153 G N 0.966 109.793 108.800 0.046 0.000 2.503 153 G HA2 0.555 4.562 3.960 0.078 0.000 0.257 153 G HA3 0.555 4.562 3.960 0.078 0.000 0.257 153 G C -0.506 174.457 174.900 0.105 0.000 1.214 153 G CA 0.181 45.326 45.100 0.074 0.000 0.839 153 G HN 0.676 nan 8.290 nan 0.000 0.559 154 S N -0.750 115.004 115.700 0.089 0.000 2.636 154 S HA 0.797 5.314 4.470 0.078 0.000 0.266 154 S C -0.510 174.056 174.600 -0.057 0.000 1.147 154 S CA -0.302 57.938 58.200 0.066 0.000 0.815 154 S CB 1.445 64.734 63.200 0.149 0.000 1.119 154 S HN 1.715 nan 8.310 nan 0.000 0.470 155 G N -0.118 108.543 108.800 -0.232 0.000 2.612 155 G HA2 0.662 4.668 3.960 0.078 0.000 0.298 155 G HA3 0.662 4.668 3.960 0.078 0.000 0.298 155 G C -1.792 172.969 174.900 -0.232 0.000 1.336 155 G CA -0.887 44.027 45.100 -0.310 0.000 0.953 155 G HN 0.808 nan 8.290 nan 0.000 0.482 156 K N 1.092 121.451 120.400 -0.067 0.000 2.323 156 K HA 0.438 4.804 4.320 0.078 0.000 0.259 156 K C -0.464 176.180 176.600 0.073 0.000 0.947 156 K CA -0.489 55.806 56.287 0.014 0.000 0.819 156 K CB 0.923 33.428 32.500 0.009 0.000 1.109 156 K HN 0.402 nan 8.250 nan 0.000 0.429 157 D N 3.787 124.254 120.400 0.112 0.000 2.837 157 D HA -0.169 4.518 4.640 0.078 0.000 0.230 157 D C -0.620 175.747 176.300 0.112 0.000 1.152 157 D CA 1.301 55.356 54.000 0.092 0.000 0.736 157 D CB -0.574 40.254 40.800 0.046 0.000 1.084 157 D HN 0.888 nan 8.370 nan 0.000 0.429 158 E N -1.790 118.550 120.200 0.234 0.000 2.604 158 E HA -0.301 4.095 4.350 0.078 0.000 0.255 158 E C 1.194 177.869 176.600 0.125 0.000 1.164 158 E CA 1.622 58.153 56.400 0.217 0.000 0.737 158 E CB -0.898 28.825 29.700 0.038 0.000 1.317 158 E HN 0.684 nan 8.360 nan 0.000 0.417 159 K N -0.150 120.311 120.400 0.102 0.000 2.412 159 K HA 0.303 4.670 4.320 0.078 0.000 0.201 159 K C 0.694 177.317 176.600 0.039 0.000 1.275 159 K CA 0.169 56.489 56.287 0.054 0.000 0.910 159 K CB 0.882 33.403 32.500 0.034 0.000 1.346 159 K HN 0.117 nan 8.250 nan 0.000 0.490 160 I N 1.004 121.591 120.570 0.029 0.000 2.607 160 I HA 0.362 4.579 4.170 0.078 0.000 0.290 160 I C -0.932 175.179 176.117 -0.010 0.000 1.129 160 I CA -0.938 60.364 61.300 0.004 0.000 1.042 160 I CB 2.072 40.062 38.000 -0.016 0.000 1.242 160 I HN 0.175 nan 8.210 nan 0.000 0.421 161 G N 6.870 115.668 108.800 -0.004 0.000 2.370 161 G HA2 0.606 4.613 3.960 0.078 0.000 0.272 161 G HA3 0.606 4.613 3.960 0.078 0.000 0.272 161 G C -0.782 174.108 174.900 -0.016 0.000 1.208 161 G CA -0.444 44.656 45.100 -0.001 0.000 0.856 161 G HN 0.650 nan 8.290 nan 0.000 0.500 162 R N 1.025 121.529 120.500 0.006 0.000 2.771 162 R HA 0.494 4.881 4.340 0.078 0.000 0.274 162 R C -1.499 174.848 176.300 0.078 0.000 0.987 162 R CA -0.924 55.192 56.100 0.027 0.000 0.908 162 R CB 2.606 32.922 30.300 0.027 0.000 1.213 162 R HN 0.328 nan 8.270 nan 0.000 0.468 163 V N 3.761 123.743 119.914 0.113 0.000 2.370 163 V HA 0.357 4.524 4.120 0.078 0.000 0.279 163 V C 0.037 176.214 176.094 0.139 0.000 1.029 163 V CA -0.651 61.719 62.300 0.116 0.000 0.870 163 V CB 1.315 33.190 31.823 0.088 0.000 0.984 163 V HN 0.461 nan 8.190 nan 0.000 0.451 164 L N 5.479 126.814 121.223 0.185 0.000 2.334 164 L HA 0.595 4.982 4.340 0.078 0.000 0.277 164 L C -0.497 176.493 176.870 0.200 0.000 1.075 164 L CA -0.609 54.376 54.840 0.242 0.000 0.804 164 L CB 1.505 43.821 42.059 0.429 0.000 1.174 164 L HN 0.456 nan 8.230 nan 0.000 0.438 165 L N 2.841 124.096 121.223 0.053 0.000 2.341 165 L HA 0.538 4.925 4.340 0.078 0.000 0.278 165 L C -1.337 175.485 176.870 -0.079 0.000 1.005 165 L CA 0.030 54.901 54.840 0.053 0.000 0.818 165 L CB 1.362 43.422 42.059 0.002 0.000 1.259 165 L HN 0.281 nan 8.230 nan 0.000 0.418 166 Y N 1.698 122.127 120.300 0.215 0.000 2.536 166 Y HA 0.763 5.359 4.550 0.078 0.000 0.347 166 Y C 0.304 176.472 175.900 0.447 0.000 1.000 166 Y CA -0.572 57.732 58.100 0.341 0.000 1.051 166 Y CB 2.501 41.177 38.460 0.361 0.000 1.259 166 Y HN 0.676 nan 8.280 nan 0.000 0.468 167 T N -1.613 113.288 114.554 0.578 0.000 2.916 167 T HA 0.793 5.190 4.350 0.078 0.000 0.292 167 T C -0.766 174.040 174.700 0.178 0.000 1.064 167 T CA -0.961 61.382 62.100 0.404 0.000 1.011 167 T CB 1.904 70.889 68.868 0.196 0.000 1.152 167 T HN 0.553 nan 8.240 nan 0.000 0.510 168 S N -0.701 114.914 115.700 -0.142 0.000 2.535 168 S HA 0.395 4.912 4.470 0.078 0.000 0.272 168 S C -0.687 173.796 174.600 -0.195 0.000 1.149 168 S CA -0.645 57.261 58.200 -0.490 0.000 0.888 168 S CB 1.741 63.951 63.200 -1.651 0.000 1.110 168 S HN 0.716 nan 8.310 nan 0.000 0.463 169 D N 1.559 121.865 120.400 -0.157 0.000 2.354 169 D HA 0.101 4.788 4.640 0.078 0.000 0.209 169 D C 0.648 176.947 176.300 -0.001 0.000 1.015 169 D CA 0.718 54.683 54.000 -0.058 0.000 0.867 169 D CB 0.323 41.082 40.800 -0.069 0.000 0.933 169 D HN 0.757 nan 8.370 nan 0.000 0.520 170 D N -1.090 119.219 120.400 -0.152 0.000 2.516 170 D HA 0.008 4.695 4.640 0.078 0.000 0.241 170 D C 1.205 177.034 176.300 -0.786 0.000 1.246 170 D CA -0.286 53.568 54.000 -0.242 0.000 0.808 170 D CB 0.451 41.206 40.800 -0.075 0.000 1.147 170 D HN -0.138 nan 8.370 nan 0.000 0.527 171 L N -1.320 119.309 121.223 -0.991 0.000 4.800 171 L HA -0.241 4.146 4.340 0.078 0.000 0.400 171 L C 0.430 176.791 176.870 -0.850 0.000 0.857 171 L CA 1.051 55.185 54.840 -1.178 0.000 1.908 171 L CB -1.641 39.494 42.059 -1.540 0.000 1.598 171 L HN 0.181 nan 8.230 nan 0.000 0.593 172 F N -1.499 118.228 119.950 -0.372 0.000 2.637 172 F HA 0.307 4.881 4.527 0.078 0.000 0.284 172 F C 1.403 177.079 175.800 -0.208 0.000 1.105 172 F CA -0.029 57.827 58.000 -0.239 0.000 1.356 172 F CB 0.078 38.891 39.000 -0.312 0.000 1.096 172 F HN 0.109 nan 8.300 nan 0.000 0.616 173 H N -1.290 117.710 119.070 -0.117 0.000 2.539 173 H HA 0.239 4.841 4.556 0.078 0.000 0.332 173 H C -1.390 173.774 175.328 -0.274 0.000 1.031 173 H CA -0.887 55.137 56.048 -0.040 0.000 1.206 173 H CB 0.841 30.609 29.762 0.010 0.000 1.446 173 H HN 0.035 nan 8.280 nan 0.000 0.496 174 W N 2.345 123.759 121.300 0.189 0.000 2.632 174 W HA 0.346 5.052 4.660 0.078 0.000 0.328 174 W C -0.014 176.682 176.519 0.296 0.000 1.044 174 W CA -0.850 56.619 57.345 0.207 0.000 1.225 174 W CB 1.815 31.343 29.460 0.114 0.000 1.396 174 W HN 0.411 nan 8.180 nan 0.000 0.499 175 K N 2.495 123.198 120.400 0.505 0.000 2.206 175 K HA 0.316 4.683 4.320 0.078 0.000 0.264 175 K C -1.155 175.706 176.600 0.435 0.000 0.967 175 K CA -0.787 55.739 56.287 0.398 0.000 0.844 175 K CB 0.857 33.489 32.500 0.219 0.000 1.099 175 K HN 0.446 nan 8.250 nan 0.000 0.441 176 Y N 3.556 123.952 120.300 0.161 0.000 2.402 176 Y HA 0.088 4.685 4.550 0.078 0.000 0.333 176 Y C 0.095 175.913 175.900 -0.138 0.000 1.076 176 Y CA 0.264 58.209 58.100 -0.258 0.000 1.299 176 Y CB 0.998 39.318 38.460 -0.233 0.000 1.197 176 Y HN 0.731 nan 8.280 nan 0.000 0.517 177 E N 4.482 124.307 120.200 -0.625 0.000 2.548 177 E HA 0.282 4.679 4.350 0.078 0.000 0.206 177 E C 0.774 176.964 176.600 -0.683 0.000 1.005 177 E CA 0.496 56.616 56.400 -0.467 0.000 0.951 177 E CB 0.143 29.721 29.700 -0.203 0.000 1.035 177 E HN 0.955 nan 8.360 nan 0.000 0.470 178 G N 1.439 109.355 108.800 -1.473 0.000 2.655 178 G HA2 -0.076 3.931 3.960 0.078 0.000 0.680 178 G HA3 -0.076 3.931 3.960 0.078 0.000 0.680 178 G C -0.472 174.186 174.900 -0.402 0.000 1.302 178 G CA -0.568 43.959 45.100 -0.956 0.000 0.872 178 G HN 0.318 nan 8.290 nan 0.000 0.540 179 A N -0.235 122.528 122.820 -0.096 0.000 2.354 179 A HA 0.636 5.003 4.320 0.078 0.000 0.281 179 A C 1.613 179.199 177.584 0.003 0.000 1.174 179 A CA 0.225 52.275 52.037 0.022 0.000 0.828 179 A CB -0.090 18.949 19.000 0.065 0.000 1.099 179 A HN 1.951 nan 8.150 nan 0.000 0.516 180 I N 0.042 120.638 120.570 0.044 0.000 3.419 180 I HA 0.515 4.732 4.170 0.078 0.000 0.286 180 I C -0.033 176.186 176.117 0.169 0.000 1.268 180 I CA 0.299 61.644 61.300 0.075 0.000 1.414 180 I CB 0.044 38.090 38.000 0.077 0.000 1.074 180 I HN 0.455 nan 8.210 nan 0.000 0.457 181 F N 2.213 122.137 119.950 -0.043 0.000 2.690 181 F HA 0.437 5.011 4.527 0.078 0.000 0.311 181 F C -1.663 174.083 175.800 -0.090 0.000 1.111 181 F CA -0.684 57.274 58.000 -0.070 0.000 1.003 181 F CB 1.327 40.265 39.000 -0.104 0.000 1.283 181 F HN 0.262 nan 8.300 nan 0.000 0.442 182 E N 3.084 122.800 120.200 -0.807 0.000 2.408 182 E HA 0.464 4.860 4.350 0.078 0.000 0.275 182 E C -2.257 173.867 176.600 -0.793 0.000 0.935 182 E CA -0.993 55.073 56.400 -0.557 0.000 0.775 182 E CB 2.685 32.219 29.700 -0.276 0.000 1.277 182 E HN 0.409 nan 8.360 nan 0.000 0.455 183 D N 1.069 121.263 120.400 -0.344 0.000 2.476 183 D HA 0.137 4.824 4.640 0.078 0.000 0.251 183 D C -0.124 176.146 176.300 -0.050 0.000 1.291 183 D CA -0.345 53.559 54.000 -0.160 0.000 0.939 183 D CB 1.627 42.486 40.800 0.099 0.000 1.221 183 D HN 0.601 nan 8.370 nan 0.000 0.567 184 E N 0.960 121.125 120.200 -0.058 0.000 2.333 184 E HA -0.091 4.306 4.350 0.078 0.000 0.198 184 E C 1.103 177.711 176.600 0.014 0.000 1.007 184 E CA 0.808 57.194 56.400 -0.024 0.000 0.845 184 E CB 0.403 30.086 29.700 -0.027 0.000 0.766 184 E HN 0.370 nan 8.360 nan 0.000 0.507 185 T N -0.201 114.375 114.554 0.038 0.000 3.072 185 T HA -0.053 4.344 4.350 0.078 0.000 0.266 185 T C 0.595 175.338 174.700 0.072 0.000 1.127 185 T CA 0.924 63.059 62.100 0.059 0.000 1.107 185 T CB 0.155 69.074 68.868 0.085 0.000 0.910 185 T HN 0.058 nan 8.240 nan 0.000 0.513 186 T N -0.539 114.060 114.554 0.075 0.000 2.864 186 T HA 0.370 4.767 4.350 0.078 0.000 0.299 186 T C 0.262 175.002 174.700 0.066 0.000 1.166 186 T CA -0.796 61.355 62.100 0.085 0.000 1.007 186 T CB 1.645 70.590 68.868 0.129 0.000 1.219 186 T HN -0.126 nan 8.240 nan 0.000 0.506 187 K N 0.560 121.004 120.400 0.073 0.000 2.305 187 K HA 0.173 4.540 4.320 0.078 0.000 0.199 187 K C -0.051 176.575 176.600 0.044 0.000 1.047 187 K CA 0.692 57.027 56.287 0.080 0.000 0.976 187 K CB 0.223 32.798 32.500 0.125 0.000 0.765 187 K HN 0.610 nan 8.250 nan 0.000 0.474 188 E N 0.466 120.698 120.200 0.054 0.000 2.352 188 E HA 0.351 4.748 4.350 0.078 0.000 0.280 188 E C -1.182 175.476 176.600 0.097 0.000 0.930 188 E CA -0.481 55.937 56.400 0.029 0.000 0.765 188 E CB 2.104 31.816 29.700 0.020 0.000 1.219 188 E HN -0.070 nan 8.360 nan 0.000 0.434 189 I N 2.060 122.686 120.570 0.094 0.000 2.359 189 I HA 0.252 4.469 4.170 0.078 0.000 0.294 189 I C 0.072 176.269 176.117 0.133 0.000 0.987 189 I CA -0.446 60.949 61.300 0.158 0.000 1.225 189 I CB 1.206 39.267 38.000 0.102 0.000 1.366 189 I HN 0.428 nan 8.210 nan 0.000 0.466 190 E N 3.674 123.967 120.200 0.156 0.000 2.235 190 E HA 0.319 4.715 4.350 0.078 0.000 0.265 190 E C -0.395 176.244 176.600 0.066 0.000 0.940 190 E CA -0.723 55.734 56.400 0.095 0.000 0.819 190 E CB 1.866 31.622 29.700 0.092 0.000 1.206 190 E HN 0.726 nan 8.360 nan 0.000 0.409 191 C N 1.679 120.997 119.300 0.029 0.000 3.899 191 C HA -0.099 4.408 4.460 0.078 0.000 0.297 191 C C -1.895 173.126 174.990 0.051 0.000 1.371 191 C CA -0.574 58.447 59.018 0.004 0.000 2.088 191 C CB -2.676 25.011 27.740 -0.089 0.000 1.346 191 C HN 0.526 nan 8.230 nan 0.000 0.658 192 P HA 0.459 nan 4.420 nan 0.000 0.272 192 P C -0.372 176.980 177.300 0.087 0.000 1.230 192 P CA 0.784 63.948 63.100 0.106 0.000 0.788 192 P CB 0.883 32.630 31.700 0.078 0.000 0.949 193 D N 1.267 121.726 120.400 0.098 0.000 2.891 193 D HA 0.307 4.994 4.640 0.078 0.000 0.224 193 D C -1.810 174.550 176.300 0.099 0.000 1.321 193 D CA -0.430 53.630 54.000 0.101 0.000 0.929 193 D CB 1.032 41.894 40.800 0.102 0.000 1.551 193 D HN 0.075 nan 8.370 nan 0.000 0.574 194 L N 4.562 125.848 121.223 0.104 0.000 2.298 194 L HA 0.678 5.064 4.340 0.078 0.000 0.284 194 L C -1.500 175.433 176.870 0.106 0.000 1.013 194 L CA -0.371 54.525 54.840 0.092 0.000 0.824 194 L CB 1.307 43.420 42.059 0.090 0.000 1.221 194 L HN 0.233 nan 8.230 nan 0.000 0.418 195 V N 4.533 124.500 119.914 0.089 0.000 3.001 195 V HA 0.667 4.834 4.120 0.078 0.000 0.314 195 V C -0.719 175.414 176.094 0.065 0.000 1.099 195 V CA -0.950 61.402 62.300 0.087 0.000 0.989 195 V CB 2.389 34.265 31.823 0.088 0.000 1.040 195 V HN 0.740 nan 8.190 nan 0.000 0.434 196 R N 2.201 122.735 120.500 0.057 0.000 2.439 196 R HA 0.738 5.125 4.340 0.078 0.000 0.310 196 R C -1.648 174.673 176.300 0.035 0.000 0.955 196 R CA -0.224 55.902 56.100 0.043 0.000 0.853 196 R CB 1.145 31.468 30.300 0.039 0.000 1.171 196 R HN 0.689 nan 8.270 nan 0.000 0.449 197 I N 4.078 124.664 120.570 0.028 0.000 2.468 197 I HA 0.343 4.560 4.170 0.078 0.000 0.284 197 I C 0.286 176.416 176.117 0.022 0.000 1.038 197 I CA -0.820 60.495 61.300 0.025 0.000 1.083 197 I CB 2.233 40.244 38.000 0.018 0.000 1.223 197 I HN 0.909 nan 8.210 nan 0.000 0.443 198 G N 5.275 114.089 108.800 0.023 0.000 2.372 198 G HA2 -0.244 3.763 3.960 0.078 0.000 0.290 198 G HA3 -0.244 3.763 3.960 0.078 0.000 0.290 198 G C 0.544 175.455 174.900 0.019 0.000 0.965 198 G CA 0.546 45.659 45.100 0.021 0.000 1.263 198 G HN 0.837 nan 8.290 nan 0.000 0.498 199 E N -2.323 117.888 120.200 0.019 0.000 3.916 199 E HA -0.189 4.208 4.350 0.078 0.000 0.331 199 E C 0.676 177.291 176.600 0.024 0.000 0.729 199 E CA 1.897 58.309 56.400 0.020 0.000 1.222 199 E CB -0.865 28.846 29.700 0.018 0.000 1.633 199 E HN 0.726 nan 8.360 nan 0.000 0.437 200 K N 1.544 121.959 120.400 0.025 0.000 2.221 200 K HA 0.335 4.702 4.320 0.078 0.000 0.258 200 K C -0.172 176.449 176.600 0.036 0.000 0.944 200 K CA -0.543 55.763 56.287 0.031 0.000 0.823 200 K CB 1.159 33.675 32.500 0.027 0.000 1.113 200 K HN -0.104 nan 8.250 nan 0.000 0.431 201 D N 2.852 123.279 120.400 0.044 0.000 2.277 201 D HA 0.294 4.981 4.640 0.078 0.000 0.249 201 D C -0.060 176.273 176.300 0.056 0.000 1.134 201 D CA -0.203 53.826 54.000 0.049 0.000 0.863 201 D CB 1.093 41.923 40.800 0.051 0.000 1.143 201 D HN 0.282 nan 8.370 nan 0.000 0.458 202 I N 2.456 123.059 120.570 0.054 0.000 2.418 202 I HA 0.209 4.426 4.170 0.078 0.000 0.287 202 I C -0.260 175.896 176.117 0.065 0.000 1.008 202 I CA -0.530 60.810 61.300 0.067 0.000 1.104 202 I CB 2.212 40.232 38.000 0.034 0.000 1.264 202 I HN 0.121 nan 8.210 nan 0.000 0.438 203 L N 7.519 128.774 121.223 0.054 0.000 2.265 203 L HA 0.587 4.974 4.340 0.078 0.000 0.289 203 L C -0.758 176.193 176.870 0.135 0.000 1.033 203 L CA -0.538 54.315 54.840 0.022 0.000 0.814 203 L CB 0.993 42.939 42.059 -0.188 0.000 1.203 203 L HN 0.566 nan 8.230 nan 0.000 0.423 204 I N 5.613 126.275 120.570 0.154 0.000 2.437 204 I HA 0.427 4.644 4.170 0.078 0.000 0.298 204 I C -0.786 175.466 176.117 0.225 0.000 0.984 204 I CA -0.378 61.020 61.300 0.163 0.000 1.214 204 I CB 1.488 39.562 38.000 0.122 0.000 1.365 204 I HN 0.511 nan 8.210 nan 0.000 0.469 205 Y N 1.694 121.999 120.300 0.008 0.000 2.677 205 Y HA 0.687 5.285 4.550 0.079 0.000 0.334 205 Y C -1.257 174.645 175.900 0.004 0.000 1.196 205 Y CA -1.109 56.987 58.100 -0.006 0.000 1.059 205 Y CB 0.919 39.376 38.460 -0.004 0.000 1.315 205 Y HN 0.344 nan 8.280 nan 0.000 0.455 206 S N 2.036 117.784 115.700 0.080 0.000 2.532 206 S HA 0.769 5.286 4.470 0.078 0.000 0.301 206 S C -0.811 173.917 174.600 0.213 0.000 1.083 206 S CA -0.823 57.359 58.200 -0.030 0.000 1.025 206 S CB 1.265 64.182 63.200 -0.471 0.000 1.056 206 S HN 0.775 nan 8.310 nan 0.000 0.494 207 I N -0.433 120.310 120.570 0.289 0.000 2.436 207 I HA 0.492 4.709 4.170 0.078 0.000 0.289 207 I C 0.950 177.290 176.117 0.372 0.000 1.010 207 I CA -0.831 60.658 61.300 0.316 0.000 1.098 207 I CB 1.748 39.897 38.000 0.249 0.000 1.266 207 I HN 0.630 nan 8.210 nan 0.000 0.434 208 T N 0.893 115.618 114.554 0.286 0.000 2.737 208 T HA -0.154 4.242 4.350 0.078 0.000 0.265 208 T C 1.821 176.552 174.700 0.051 0.000 1.038 208 T CA 1.584 63.777 62.100 0.155 0.000 1.144 208 T CB -0.665 68.245 68.868 0.070 0.000 0.866 208 T HN 0.804 nan 8.240 nan 0.000 0.434 209 S N 0.741 116.481 115.700 0.066 0.000 2.419 209 S HA -0.083 4.434 4.470 0.078 0.000 0.235 209 S C 1.955 176.582 174.600 0.045 0.000 1.019 209 S CA 1.434 59.659 58.200 0.041 0.000 0.982 209 S CB -0.909 62.321 63.200 0.049 0.000 0.789 209 S HN 0.500 nan 8.310 nan 0.000 0.490 210 T N 1.168 115.764 114.554 0.070 0.000 3.003 210 T HA 0.291 4.688 4.350 0.078 0.000 0.261 210 T C 0.185 174.929 174.700 0.074 0.000 1.003 210 T CA -0.394 61.747 62.100 0.069 0.000 0.917 210 T CB -0.486 68.431 68.868 0.082 0.000 1.084 210 T HN 0.484 nan 8.240 nan 0.000 0.522 211 N N 2.200 120.941 118.700 0.069 0.000 2.688 211 N HA -0.132 4.654 4.740 0.078 0.000 0.258 211 N C -1.160 174.489 175.510 0.230 0.000 1.016 211 N CA 0.484 53.553 53.050 0.032 0.000 0.747 211 N CB -0.716 37.725 38.487 -0.077 0.000 0.895 211 N HN 0.294 nan 8.380 nan 0.000 0.543 212 S N -0.348 115.538 115.700 0.310 0.000 2.568 212 S HA 0.598 5.115 4.470 0.078 0.000 0.293 212 S C 0.045 174.755 174.600 0.184 0.000 1.089 212 S CA -0.685 57.641 58.200 0.210 0.000 0.945 212 S CB 3.118 66.375 63.200 0.095 0.000 1.077 212 S HN 0.081 nan 8.310 nan 0.000 0.485 213 V N 3.325 123.314 119.914 0.126 0.000 2.370 213 V HA 0.486 4.653 4.120 0.078 0.000 0.283 213 V C -0.809 175.232 176.094 -0.087 0.000 1.023 213 V CA -0.546 61.770 62.300 0.027 0.000 0.857 213 V CB 0.872 32.819 31.823 0.207 0.000 0.985 213 V HN 0.602 nan 8.190 nan 0.000 0.443 214 L N 5.318 126.336 121.223 -0.341 0.000 2.313 214 L HA 0.755 5.142 4.340 0.078 0.000 0.268 214 L C -0.417 176.254 176.870 -0.331 0.000 1.010 214 L CA -0.322 54.248 54.840 -0.451 0.000 0.814 214 L CB 1.693 43.290 42.059 -0.771 0.000 1.304 214 L HN 0.670 nan 8.230 nan 0.000 0.441 215 F N -1.890 117.930 119.950 -0.216 0.000 2.588 215 F HA 0.865 5.439 4.527 0.078 0.000 0.314 215 F C -0.516 175.297 175.800 0.022 0.000 1.069 215 F CA -0.857 57.093 58.000 -0.083 0.000 0.931 215 F CB 1.874 40.844 39.000 -0.050 0.000 1.260 215 F HN 0.229 nan 8.300 nan 0.000 0.465 216 S N 3.772 119.575 115.700 0.172 0.000 2.647 216 S HA 0.567 5.084 4.470 0.078 0.000 0.300 216 S C -1.005 173.721 174.600 0.210 0.000 1.129 216 S CA -0.652 57.623 58.200 0.125 0.000 1.029 216 S CB 1.339 64.542 63.200 0.005 0.000 1.007 216 S HN 0.845 nan 8.310 nan 0.000 0.484 217 M N 3.792 123.555 119.600 0.273 0.000 2.364 217 M HA 0.737 5.264 4.480 0.078 0.000 0.334 217 M C 0.200 176.585 176.300 0.142 0.000 1.107 217 M CA 0.087 55.512 55.300 0.208 0.000 0.988 217 M CB 1.117 33.857 32.600 0.233 0.000 1.673 217 M HN 0.850 nan 8.290 nan 0.000 0.441 218 G N 3.078 111.940 108.800 0.103 0.000 2.623 218 G HA2 0.259 4.265 3.960 0.078 0.000 0.085 218 G HA3 0.259 4.265 3.960 0.078 0.000 0.085 218 G C -1.742 173.198 174.900 0.067 0.000 1.116 218 G CA -0.483 44.669 45.100 0.086 0.000 1.200 218 G HN 0.526 nan 8.290 nan 0.000 0.556 219 E N 0.309 120.548 120.200 0.065 0.000 2.290 219 E HA 0.370 4.767 4.350 0.078 0.000 0.274 219 E C -1.196 175.437 176.600 0.055 0.000 0.889 219 E CA -0.559 55.873 56.400 0.053 0.000 0.760 219 E CB 2.617 32.343 29.700 0.044 0.000 1.206 219 E HN 0.393 nan 8.360 nan 0.000 0.419 220 L N 3.052 124.305 121.223 0.050 0.000 2.325 220 L HA 0.250 4.637 4.340 0.078 0.000 0.284 220 L C -0.308 176.584 176.870 0.036 0.000 1.089 220 L CA 0.379 55.247 54.840 0.047 0.000 0.836 220 L CB 0.105 42.192 42.059 0.046 0.000 1.184 220 L HN 0.234 nan 8.230 nan 0.000 0.444 221 K N 4.578 124.998 120.400 0.034 0.000 2.471 221 K HA 0.243 4.610 4.320 0.078 0.000 0.252 221 K C -0.466 176.144 176.600 0.017 0.000 0.938 221 K CA -0.680 55.622 56.287 0.024 0.000 0.796 221 K CB 1.919 34.434 32.500 0.025 0.000 1.161 221 K HN 0.478 nan 8.250 nan 0.000 0.425 222 E N 0.931 121.137 120.200 0.010 0.000 2.320 222 E HA -0.248 4.149 4.350 0.078 0.000 0.234 222 E C 0.419 177.016 176.600 -0.006 0.000 1.183 222 E CA 0.703 57.103 56.400 0.001 0.000 0.713 222 E CB -1.231 28.471 29.700 0.003 0.000 1.226 222 E HN 1.154 nan 8.360 nan 0.000 0.382 223 G N 0.002 108.797 108.800 -0.008 0.000 2.155 223 G HA2 -0.363 3.644 3.960 0.078 0.000 0.257 223 G HA3 -0.363 3.644 3.960 0.078 0.000 0.257 223 G C 0.017 174.912 174.900 -0.008 0.000 0.983 223 G CA 0.958 46.044 45.100 -0.023 0.000 0.676 223 G HN 0.269 nan 8.290 nan 0.000 0.528 224 K N -0.810 119.599 120.400 0.016 0.000 2.468 224 K HA 0.553 4.920 4.320 0.078 0.000 0.252 224 K C -0.928 175.711 176.600 0.065 0.000 0.932 224 K CA -1.184 55.126 56.287 0.038 0.000 0.794 224 K CB 2.412 34.926 32.500 0.025 0.000 1.241 224 K HN 0.076 nan 8.250 nan 0.000 0.428 225 L N 2.873 124.163 121.223 0.111 0.000 2.361 225 L HA 0.188 4.575 4.340 0.078 0.000 0.278 225 L C -0.937 176.014 176.870 0.134 0.000 1.113 225 L CA 0.122 55.042 54.840 0.133 0.000 0.849 225 L CB -0.080 42.091 42.059 0.187 0.000 1.155 225 L HN 0.444 nan 8.230 nan 0.000 0.452 226 N N 3.836 122.595 118.700 0.099 0.000 2.437 226 N HA 0.287 5.074 4.740 0.078 0.000 0.243 226 N C -0.975 174.597 175.510 0.104 0.000 1.041 226 N CA -0.318 52.785 53.050 0.089 0.000 0.940 226 N CB 1.177 39.701 38.487 0.062 0.000 1.133 226 N HN 0.353 nan 8.380 nan 0.000 0.506 227 V N 2.311 122.300 119.914 0.125 0.000 2.455 227 V HA 0.082 4.248 4.120 0.078 0.000 0.273 227 V C 1.093 177.250 176.094 0.104 0.000 1.045 227 V CA 0.049 62.434 62.300 0.141 0.000 0.976 227 V CB 1.136 33.075 31.823 0.195 0.000 0.993 227 V HN 0.722 nan 8.190 nan 0.000 0.475 228 E N 2.784 123.045 120.200 0.102 0.000 2.201 228 E HA 0.174 4.571 4.350 0.078 0.000 0.193 228 E C 0.035 176.691 176.600 0.094 0.000 0.957 228 E CA 0.478 56.930 56.400 0.087 0.000 0.858 228 E CB 0.444 30.192 29.700 0.080 0.000 0.816 228 E HN 0.540 nan 8.360 nan 0.000 0.475 229 K N 0.761 121.234 120.400 0.122 0.000 2.498 229 K HA 0.510 4.876 4.320 0.078 0.000 0.254 229 K C -0.908 175.742 176.600 0.084 0.000 0.933 229 K CA -0.504 55.861 56.287 0.130 0.000 0.806 229 K CB 2.792 35.414 32.500 0.203 0.000 1.301 229 K HN -0.117 nan 8.250 nan 0.000 0.432 230 R N -0.021 120.431 120.500 -0.079 0.000 2.807 230 R HA 0.786 5.172 4.340 0.078 0.000 0.276 230 R C -0.253 175.636 176.300 -0.685 0.000 0.979 230 R CA -0.803 55.077 56.100 -0.366 0.000 0.928 230 R CB 2.252 32.472 30.300 -0.134 0.000 1.191 230 R HN 0.862 nan 8.270 nan 0.000 0.471 231 G N 0.869 108.900 108.800 -1.282 0.000 2.490 231 G HA2 0.371 4.377 3.960 0.078 0.000 0.308 231 G HA3 0.371 4.377 3.960 0.078 0.000 0.308 231 G C -1.848 172.677 174.900 -0.625 0.000 1.286 231 G CA -0.880 43.733 45.100 -0.813 0.000 0.825 231 G HN 0.287 nan 8.290 nan 0.000 0.479 232 L N 0.860 121.955 121.223 -0.214 0.000 2.322 232 L HA 0.450 4.837 4.340 0.078 0.000 0.279 232 L C 1.283 178.104 176.870 -0.081 0.000 1.036 232 L CA -0.842 53.882 54.840 -0.193 0.000 0.807 232 L CB 1.946 43.810 42.059 -0.324 0.000 1.226 232 L HN 0.403 nan 8.230 nan 0.000 0.433 233 L N 0.937 122.146 121.223 -0.024 0.000 2.341 233 L HA 0.116 4.503 4.340 0.078 0.000 0.214 233 L C 0.135 176.796 176.870 -0.349 0.000 1.115 233 L CA 1.121 55.922 54.840 -0.064 0.000 0.820 233 L CB 0.099 42.189 42.059 0.053 0.000 0.944 233 L HN 0.709 nan 8.230 nan 0.000 0.452 234 D N -2.262 117.873 120.400 -0.441 0.000 2.859 234 D HA 0.138 4.825 4.640 0.078 0.000 0.223 234 D C -0.444 175.524 176.300 -0.553 0.000 1.218 234 D CA -0.419 53.232 54.000 -0.581 0.000 0.850 234 D CB 1.317 41.698 40.800 -0.699 0.000 1.656 234 D HN 0.033 nan 8.370 nan 0.000 0.484 235 H N 0.741 119.468 119.070 -0.572 0.000 2.652 235 H HA 0.315 4.917 4.556 0.077 0.000 0.274 235 H C 1.136 176.222 175.328 -0.405 0.000 1.021 235 H CA -0.241 55.427 56.048 -0.633 0.000 1.187 235 H CB 1.306 30.264 29.762 -1.340 0.000 1.505 235 H HN 0.322 nan 8.280 nan 0.000 0.530 236 G N -0.208 108.400 108.800 -0.320 0.000 2.531 236 G HA2 0.103 4.109 3.960 0.078 0.000 0.281 236 G HA3 0.103 4.109 3.960 0.078 0.000 0.281 236 G C 1.197 175.895 174.900 -0.337 0.000 1.382 236 G CA 0.149 44.885 45.100 -0.607 0.000 1.045 236 G HN 0.307 nan 8.290 nan 0.000 0.533 237 T N -3.056 111.270 114.554 -0.381 0.000 3.057 237 T HA 0.171 4.568 4.350 0.078 0.000 0.254 237 T C 0.224 174.912 174.700 -0.020 0.000 1.094 237 T CA 0.708 62.793 62.100 -0.026 0.000 1.088 237 T CB 0.292 69.270 68.868 0.182 0.000 0.934 237 T HN 0.310 nan 8.240 nan 0.000 0.497 238 D N 0.540 120.898 120.400 -0.069 0.000 2.513 238 D HA 0.355 5.042 4.640 0.078 0.000 0.295 238 D C -1.755 174.553 176.300 0.014 0.000 1.202 238 D CA -0.356 53.602 54.000 -0.070 0.000 0.849 238 D CB 0.649 41.389 40.800 -0.100 0.000 1.116 238 D HN 0.286 nan 8.370 nan 0.000 0.502 239 F N 2.531 122.438 119.950 -0.072 0.000 2.607 239 F HA 0.425 5.001 4.527 0.081 0.000 0.322 239 F C -2.109 173.788 175.800 0.161 0.000 1.176 239 F CA -0.734 57.264 58.000 -0.003 0.000 0.977 239 F CB 1.466 40.434 39.000 -0.053 0.000 1.242 239 F HN 0.015 nan 8.300 nan 0.000 0.465 240 Y N 4.207 124.234 120.300 -0.455 0.000 2.592 240 Y HA 0.516 5.112 4.550 0.077 0.000 0.334 240 Y C -0.059 175.753 175.900 -0.146 0.000 1.136 240 Y CA -0.682 57.336 58.100 -0.136 0.000 1.042 240 Y CB 2.107 40.644 38.460 0.129 0.000 1.325 240 Y HN 1.087 nan 8.280 nan 0.000 0.457 241 A N 1.907 124.267 122.820 -0.766 0.000 2.791 241 A HA 0.040 4.407 4.320 0.078 0.000 0.292 241 A C 0.306 177.716 177.584 -0.290 0.000 1.487 241 A CA 0.871 52.617 52.037 -0.485 0.000 0.760 241 A CB -2.118 16.745 19.000 -0.229 0.000 1.031 241 A HN 1.860 nan 8.150 nan 0.000 0.503 242 A N -0.673 121.965 122.820 -0.304 0.000 2.531 242 A HA 0.488 4.855 4.320 0.078 0.000 0.236 242 A C 0.414 177.970 177.584 -0.046 0.000 1.062 242 A CA 1.267 53.208 52.037 -0.159 0.000 0.760 242 A CB 0.223 19.246 19.000 0.038 0.000 0.995 242 A HN 1.288 nan 8.150 nan 0.000 0.501 243 Q N 0.414 120.212 119.800 -0.004 0.000 2.421 243 Q HA 0.546 4.932 4.340 0.078 0.000 0.280 243 Q C -0.971 175.072 176.000 0.072 0.000 1.085 243 Q CA -0.523 55.288 55.803 0.015 0.000 0.807 243 Q CB 2.146 30.856 28.738 -0.048 0.000 1.405 243 Q HN 0.700 nan 8.270 nan 0.000 0.419 244 T N 2.009 116.627 114.554 0.106 0.000 2.859 244 T HA 0.482 4.879 4.350 0.078 0.000 0.281 244 T C -0.904 173.920 174.700 0.208 0.000 1.005 244 T CA -0.275 61.943 62.100 0.196 0.000 1.025 244 T CB 0.250 69.231 68.868 0.189 0.000 0.977 244 T HN 0.335 nan 8.240 nan 0.000 0.458 245 F N 2.739 122.832 119.950 0.237 0.000 2.484 245 F HA 0.327 4.901 4.527 0.078 0.000 0.360 245 F C 0.396 176.400 175.800 0.340 0.000 1.101 245 F CA -0.613 57.579 58.000 0.321 0.000 1.251 245 F CB 0.254 39.469 39.000 0.357 0.000 1.132 245 F HN 0.473 nan 8.300 nan 0.000 0.570 246 F N 2.187 122.366 119.950 0.381 0.000 2.429 246 F HA 0.454 5.028 4.527 0.078 0.000 0.348 246 F C 0.995 177.053 175.800 0.429 0.000 1.109 246 F CA 0.559 58.773 58.000 0.358 0.000 1.232 246 F CB 0.830 40.017 39.000 0.313 0.000 1.157 246 F HN 0.675 nan 8.300 nan 0.000 0.564 247 G N 2.571 111.211 108.800 -0.266 0.000 2.141 247 G HA2 -0.214 3.793 3.960 0.078 0.000 0.231 247 G HA3 -0.214 3.793 3.960 0.078 0.000 0.231 247 G C -0.007 174.973 174.900 0.133 0.000 0.984 247 G CA 0.144 45.211 45.100 -0.055 0.000 0.660 247 G HN 1.075 nan 8.290 nan 0.000 0.525 248 T N -2.765 111.846 114.554 0.096 0.000 2.945 248 T HA 0.650 5.047 4.350 0.078 0.000 0.286 248 T C 0.717 175.404 174.700 -0.022 0.000 1.025 248 T CA 0.344 62.454 62.100 0.017 0.000 1.039 248 T CB 2.403 71.300 68.868 0.049 0.000 1.068 248 T HN -0.070 nan 8.240 nan 0.000 0.497 249 D N 0.659 121.021 120.400 -0.063 0.000 2.078 249 D HA -0.037 4.650 4.640 0.078 0.000 0.193 249 D C 0.710 176.992 176.300 -0.029 0.000 0.990 249 D CA 1.249 55.220 54.000 -0.049 0.000 0.827 249 D CB 0.075 40.834 40.800 -0.068 0.000 0.975 249 D HN 0.494 nan 8.370 nan 0.000 0.451 250 R N -0.462 120.015 120.500 -0.038 0.000 2.679 250 R HA 0.379 4.765 4.340 0.078 0.000 0.269 250 R C -0.555 175.765 176.300 0.034 0.000 1.076 250 R CA -0.461 55.631 56.100 -0.014 0.000 1.160 250 R CB 0.849 31.123 30.300 -0.044 0.000 1.054 250 R HN -0.115 nan 8.270 nan 0.000 0.507 251 V N 2.914 122.863 119.914 0.059 0.000 2.389 251 V HA 0.154 4.321 4.120 0.078 0.000 0.264 251 V C -0.371 175.793 176.094 0.116 0.000 1.049 251 V CA -0.243 62.118 62.300 0.101 0.000 0.932 251 V CB 0.920 32.798 31.823 0.091 0.000 1.011 251 V HN 0.396 nan 8.190 nan 0.000 0.475 252 V N 6.547 126.565 119.914 0.173 0.000 2.409 252 V HA 0.488 4.655 4.120 0.078 0.000 0.291 252 V C -0.105 176.193 176.094 0.340 0.000 1.020 252 V CA -0.641 61.770 62.300 0.185 0.000 0.848 252 V CB 1.962 33.820 31.823 0.057 0.000 0.990 252 V HN 0.686 nan 8.190 nan 0.000 0.430 253 V N 3.783 123.863 119.914 0.277 0.000 2.483 253 V HA 0.727 4.894 4.120 0.078 0.000 0.295 253 V C -0.460 175.834 176.094 0.335 0.000 1.035 253 V CA -0.629 61.851 62.300 0.300 0.000 0.896 253 V CB 1.706 33.693 31.823 0.273 0.000 0.986 253 V HN 0.659 nan 8.190 nan 0.000 0.447 254 I N 3.177 123.927 120.570 0.300 0.000 2.509 254 I HA 0.806 5.022 4.170 0.078 0.000 0.293 254 I C 0.662 176.843 176.117 0.106 0.000 1.020 254 I CA -0.409 61.043 61.300 0.254 0.000 1.088 254 I CB 2.194 40.328 38.000 0.224 0.000 1.267 254 I HN 0.927 nan 8.210 nan 0.000 0.430 255 G N 3.206 112.020 108.800 0.023 0.000 2.600 255 G HA2 0.386 4.393 3.960 0.078 0.000 0.303 255 G HA3 0.386 4.393 3.960 0.078 0.000 0.303 255 G C -2.104 172.699 174.900 -0.162 0.000 1.253 255 G CA -0.494 44.350 45.100 -0.426 0.000 0.974 255 G HN 0.539 nan 8.290 nan 0.000 0.483 256 W N 1.859 122.947 121.300 -0.353 0.000 2.356 256 W HA 0.397 5.105 4.660 0.079 0.000 0.311 256 W C 0.058 176.458 176.519 -0.199 0.000 1.328 256 W CA -1.037 56.178 57.345 -0.217 0.000 1.251 256 W CB 0.770 30.137 29.460 -0.154 0.000 1.280 256 W HN 0.198 nan 8.180 nan 0.000 0.524 257 L N 7.349 128.393 121.223 -0.299 0.000 2.536 257 L HA 0.225 4.612 4.340 0.078 0.000 0.242 257 L C -0.238 176.251 176.870 -0.635 0.000 1.280 257 L CA 0.299 54.934 54.840 -0.340 0.000 1.221 257 L CB -0.637 41.266 42.059 -0.261 0.000 1.449 257 L HN 0.635 nan 8.230 nan 0.000 0.405 258 Q N 0.510 119.780 119.800 -0.884 0.000 2.702 258 Q HA 0.282 4.669 4.340 0.078 0.000 0.289 258 Q C -1.689 173.768 176.000 -0.905 0.000 0.923 258 Q CA -0.498 54.656 55.803 -1.082 0.000 0.787 258 Q CB 2.138 29.677 28.738 -1.997 0.000 1.476 258 Q HN 0.239 nan 8.270 nan 0.000 0.402 259 S N 0.308 115.637 115.700 -0.618 0.000 2.521 259 S HA 0.409 4.925 4.470 0.078 0.000 0.295 259 S C -0.441 173.975 174.600 -0.307 0.000 1.098 259 S CA -0.454 57.522 58.200 -0.374 0.000 0.999 259 S CB 0.575 63.676 63.200 -0.165 0.000 1.034 259 S HN 0.746 nan 8.310 nan 0.000 0.483 260 W N 3.340 124.601 121.300 -0.066 0.000 2.374 260 W HA -0.005 4.702 4.660 0.079 0.000 0.288 260 W C 1.867 178.334 176.519 -0.087 0.000 1.218 260 W CA 0.548 57.898 57.345 0.010 0.000 1.245 260 W CB -0.250 29.175 29.460 -0.059 0.000 1.126 260 W HN 0.627 nan 8.180 nan 0.000 0.545 261 L N -0.284 120.994 121.223 0.092 0.000 2.141 261 L HA -0.109 4.278 4.340 0.078 0.000 0.209 261 L C 2.106 178.927 176.870 -0.083 0.000 1.094 261 L CA 1.302 56.146 54.840 0.007 0.000 0.763 261 L CB -0.669 41.386 42.059 -0.006 0.000 0.908 261 L HN -0.026 nan 8.230 nan 0.000 0.437 262 R N -1.485 118.898 120.500 -0.195 0.000 2.397 262 R HA 0.105 4.492 4.340 0.078 0.000 0.241 262 R C 1.969 177.806 176.300 -0.773 0.000 0.914 262 R CA 0.057 55.905 56.100 -0.421 0.000 1.071 262 R CB 0.253 30.313 30.300 -0.400 0.000 1.116 262 R HN 0.146 nan 8.270 nan 0.000 0.524 263 T N 0.356 114.643 114.554 -0.446 0.000 2.635 263 T HA -0.159 4.237 4.350 0.078 0.000 0.267 263 T C 1.839 176.392 174.700 -0.246 0.000 1.040 263 T CA 1.929 63.840 62.100 -0.315 0.000 1.156 263 T CB -0.335 68.582 68.868 0.082 0.000 0.863 263 T HN 0.506 nan 8.240 nan 0.000 0.430 264 G N 0.780 109.494 108.800 -0.143 0.000 2.535 264 G HA2 -0.062 3.945 3.960 0.078 0.000 0.218 264 G HA3 -0.062 3.945 3.960 0.078 0.000 0.218 264 G C 1.289 176.107 174.900 -0.137 0.000 1.122 264 G CA 0.321 45.365 45.100 -0.094 0.000 0.769 264 G HN 0.486 nan 8.290 nan 0.000 0.549 265 L N -0.988 120.078 121.223 -0.262 0.000 2.492 265 L HA 0.247 4.634 4.340 0.078 0.000 0.223 265 L C 0.635 177.475 176.870 -0.051 0.000 1.132 265 L CA -0.173 54.560 54.840 -0.178 0.000 0.850 265 L CB -0.172 41.772 42.059 -0.192 0.000 0.966 265 L HN 0.207 nan 8.230 nan 0.000 0.454 266 Y N 0.942 121.119 120.300 -0.205 0.000 2.335 266 Y HA 0.227 4.824 4.550 0.079 0.000 0.323 266 Y C -1.312 174.319 175.900 -0.448 0.000 1.224 266 Y CA -2.173 55.672 58.100 -0.425 0.000 1.241 266 Y CB 0.906 39.115 38.460 -0.418 0.000 1.235 266 Y HN -0.143 nan 8.280 nan 0.000 0.492 267 P HA 0.013 nan 4.420 nan 0.000 0.275 267 P C 1.029 178.129 177.300 -0.333 0.000 1.310 267 P CA 0.429 63.324 63.100 -0.343 0.000 0.904 267 P CB 0.206 31.717 31.700 -0.315 0.000 1.381 268 T N -2.384 111.843 114.554 -0.544 0.000 2.915 268 T HA -0.088 4.309 4.350 0.078 0.000 0.269 268 T C 1.876 176.194 174.700 -0.637 0.000 1.071 268 T CA 0.880 62.550 62.100 -0.717 0.000 1.132 268 T CB -0.585 67.413 68.868 -1.450 0.000 0.878 268 T HN 0.011 nan 8.240 nan 0.000 0.479 269 K N 0.605 120.776 120.400 -0.382 0.000 2.107 269 K HA -0.169 4.198 4.320 0.078 0.000 0.211 269 K C 2.627 179.169 176.600 -0.097 0.000 1.049 269 K CA 1.365 57.548 56.287 -0.172 0.000 0.927 269 K CB -0.090 32.365 32.500 -0.075 0.000 0.714 269 K HN 0.232 nan 8.250 nan 0.000 0.452 270 R N 0.560 121.007 120.500 -0.087 0.000 2.189 270 R HA -0.100 4.287 4.340 0.078 0.000 0.223 270 R C 1.295 177.598 176.300 0.005 0.000 1.092 270 R CA 1.092 57.178 56.100 -0.022 0.000 0.989 270 R CB -0.108 30.190 30.300 -0.004 0.000 0.876 270 R HN 0.448 nan 8.270 nan 0.000 0.457 271 E N -0.634 119.556 120.200 -0.017 0.000 2.479 271 E HA 0.106 4.503 4.350 0.078 0.000 0.193 271 E C 0.645 177.358 176.600 0.188 0.000 1.049 271 E CA 0.357 56.818 56.400 0.101 0.000 0.870 271 E CB 0.441 30.272 29.700 0.220 0.000 0.944 271 E HN 0.445 nan 8.360 nan 0.000 0.492 272 G N 1.602 110.458 108.800 0.093 0.000 2.141 272 G HA2 -0.202 3.805 3.960 0.078 0.000 0.231 272 G HA3 -0.202 3.805 3.960 0.078 0.000 0.231 272 G C -0.278 174.786 174.900 0.273 0.000 0.984 272 G CA 0.267 45.466 45.100 0.164 0.000 0.660 272 G HN 0.280 nan 8.290 nan 0.000 0.525 273 W N -0.451 120.911 121.300 0.104 0.000 3.083 273 W HA 0.780 5.486 4.660 0.077 0.000 0.333 273 W C -1.007 175.573 176.519 0.102 0.000 1.217 273 W CA -1.595 55.822 57.345 0.121 0.000 1.170 273 W CB 0.698 30.233 29.460 0.124 0.000 1.437 273 W HN 0.062 nan 8.180 nan 0.000 0.557 274 N N -0.118 118.719 118.700 0.229 0.000 2.308 274 N HA 0.556 5.343 4.740 0.078 0.000 0.283 274 N C -0.743 174.776 175.510 0.016 0.000 1.105 274 N CA 0.097 53.124 53.050 -0.038 0.000 0.840 274 N CB 2.152 40.686 38.487 0.079 0.000 1.633 274 N HN 1.046 nan 8.380 nan 0.000 0.476 275 G N 0.415 109.207 108.800 -0.013 0.000 2.911 275 G HA2 0.026 4.033 3.960 0.078 0.000 0.686 275 G HA3 0.026 4.033 3.960 0.078 0.000 0.686 275 G C -1.617 173.396 174.900 0.189 0.000 1.136 275 G CA -0.784 44.365 45.100 0.081 0.000 0.764 275 G HN 0.492 nan 8.290 nan 0.000 0.626 276 V N 3.851 123.794 119.914 0.048 0.000 2.925 276 V HA 0.780 4.946 4.120 0.078 0.000 0.311 276 V C 0.172 176.272 176.094 0.009 0.000 1.104 276 V CA -1.238 61.063 62.300 0.001 0.000 0.954 276 V CB 2.093 33.835 31.823 -0.134 0.000 1.022 276 V HN 0.867 nan 8.190 nan 0.000 0.427 277 M N 2.459 122.092 119.600 0.055 0.000 2.367 277 M HA 0.438 4.965 4.480 0.078 0.000 0.339 277 M C 0.553 176.883 176.300 0.049 0.000 1.177 277 M CA -0.109 55.234 55.300 0.073 0.000 1.068 277 M CB 1.577 34.216 32.600 0.065 0.000 1.602 277 M HN 0.912 nan 8.290 nan 0.000 0.457 278 S N 2.031 117.792 115.700 0.101 0.000 2.584 278 S HA 0.383 4.900 4.470 0.078 0.000 0.270 278 S C 0.052 174.835 174.600 0.305 0.000 1.346 278 S CA -0.747 57.576 58.200 0.204 0.000 1.018 278 S CB 0.409 63.843 63.200 0.391 0.000 0.899 278 S HN 0.456 nan 8.310 nan 0.000 0.542 279 L N 2.355 123.789 121.223 0.350 0.000 2.506 279 L HA 0.328 4.715 4.340 0.078 0.000 0.281 279 L C -2.008 174.978 176.870 0.194 0.000 1.228 279 L CA -1.582 53.386 54.840 0.214 0.000 0.850 279 L CB -0.984 41.078 42.059 0.006 0.000 1.110 279 L HN 0.578 nan 8.230 nan 0.000 0.496 280 P HA 0.337 nan 4.420 nan 0.000 0.275 280 P C -1.084 176.247 177.300 0.052 0.000 1.227 280 P CA -0.383 62.794 63.100 0.128 0.000 0.781 280 P CB 0.755 32.489 31.700 0.057 0.000 0.906 281 R N 0.833 121.399 120.500 0.112 0.000 2.740 281 R HA 0.458 4.845 4.340 0.078 0.000 0.282 281 R C -0.218 176.127 176.300 0.074 0.000 0.969 281 R CA -0.818 55.330 56.100 0.080 0.000 0.918 281 R CB 1.484 31.885 30.300 0.168 0.000 1.175 281 R HN 0.417 nan 8.270 nan 0.000 0.464 282 E N 2.276 122.501 120.200 0.042 0.000 2.227 282 E HA 0.238 4.635 4.350 0.078 0.000 0.282 282 E C -0.954 175.737 176.600 0.152 0.000 1.015 282 E CA -0.718 55.719 56.400 0.061 0.000 0.823 282 E CB 0.739 30.430 29.700 -0.016 0.000 1.081 282 E HN 0.189 nan 8.360 nan 0.000 0.396 283 L N 5.548 126.857 121.223 0.143 0.000 2.289 283 L HA 0.384 4.771 4.340 0.078 0.000 0.285 283 L C -0.748 176.252 176.870 0.216 0.000 1.049 283 L CA -0.404 54.514 54.840 0.129 0.000 0.804 283 L CB 0.528 42.615 42.059 0.046 0.000 1.195 283 L HN 0.481 nan 8.230 nan 0.000 0.428 284 Y N 1.340 121.610 120.300 -0.050 0.000 2.670 284 Y HA 0.831 5.426 4.550 0.075 0.000 0.334 284 Y C -1.383 174.484 175.900 -0.055 0.000 1.185 284 Y CA -1.768 56.306 58.100 -0.044 0.000 1.053 284 Y CB 1.051 39.492 38.460 -0.033 0.000 1.298 284 Y HN 0.093 nan 8.280 nan 0.000 0.459 285 V N 1.858 121.727 119.914 -0.075 0.000 2.487 285 V HA 0.541 4.708 4.120 0.078 0.000 0.298 285 V C -0.879 175.178 176.094 -0.061 0.000 1.028 285 V CA -0.610 61.603 62.300 -0.145 0.000 0.860 285 V CB 1.354 33.144 31.823 -0.056 0.000 0.991 285 V HN 0.824 nan 8.190 nan 0.000 0.427 286 E N 3.959 124.085 120.200 -0.124 0.000 2.290 286 E HA 0.372 4.769 4.350 0.078 0.000 0.274 286 E C -0.350 176.232 176.600 -0.031 0.000 0.889 286 E CA -0.655 55.731 56.400 -0.024 0.000 0.760 286 E CB 1.177 30.893 29.700 0.027 0.000 1.206 286 E HN 0.631 nan 8.360 nan 0.000 0.419 287 N N 3.657 122.358 118.700 0.001 0.000 2.727 287 N HA -0.238 4.548 4.740 0.078 0.000 0.249 287 N C -0.371 175.140 175.510 0.002 0.000 1.048 287 N CA 1.273 54.326 53.050 0.006 0.000 0.714 287 N CB -1.165 37.328 38.487 0.010 0.000 0.959 287 N HN 0.825 nan 8.380 nan 0.000 0.544 288 N N -1.509 117.190 118.700 -0.002 0.000 2.782 288 N HA -0.234 4.553 4.740 0.078 0.000 0.251 288 N C -0.867 174.643 175.510 -0.000 0.000 1.101 288 N CA 1.432 54.485 53.050 0.005 0.000 0.764 288 N CB -0.365 38.134 38.487 0.021 0.000 1.122 288 N HN 0.634 nan 8.380 nan 0.000 0.561 289 E N 0.363 120.540 120.200 -0.038 0.000 2.222 289 E HA 0.411 4.808 4.350 0.078 0.000 0.267 289 E C -0.374 176.124 176.600 -0.171 0.000 0.884 289 E CA -0.614 55.754 56.400 -0.054 0.000 0.764 289 E CB 1.397 31.079 29.700 -0.030 0.000 1.169 289 E HN 0.158 nan 8.360 nan 0.000 0.413 290 L N 3.997 125.084 121.223 -0.227 0.000 2.361 290 L HA 0.304 4.691 4.340 0.078 0.000 0.278 290 L C -0.626 176.001 176.870 -0.405 0.000 1.113 290 L CA 0.449 55.041 54.840 -0.414 0.000 0.849 290 L CB 0.135 41.726 42.059 -0.780 0.000 1.155 290 L HN 0.523 nan 8.230 nan 0.000 0.452 291 K N 3.656 123.754 120.400 -0.504 0.000 2.340 291 K HA 0.685 5.052 4.320 0.078 0.000 0.244 291 K C -1.414 175.033 176.600 -0.255 0.000 0.973 291 K CA -0.872 55.150 56.287 -0.442 0.000 0.828 291 K CB 2.789 34.841 32.500 -0.748 0.000 1.226 291 K HN 0.301 nan 8.250 nan 0.000 0.437 292 V N 2.271 122.183 119.914 -0.003 0.000 2.577 292 V HA 0.374 4.541 4.120 0.078 0.000 0.303 292 V C -0.828 175.438 176.094 0.287 0.000 1.042 292 V CA -0.801 61.581 62.300 0.137 0.000 0.872 292 V CB 1.615 33.485 31.823 0.078 0.000 0.998 292 V HN 0.827 nan 8.190 nan 0.000 0.423 293 K N 4.256 124.813 120.400 0.262 0.000 2.480 293 K HA 0.807 5.174 4.320 0.078 0.000 0.258 293 K C -3.273 173.263 176.600 -0.107 0.000 0.990 293 K CA -2.271 54.098 56.287 0.136 0.000 0.857 293 K CB 2.531 35.095 32.500 0.107 0.000 1.384 293 K HN 0.283 nan 8.250 nan 0.000 0.446 294 P HA 0.007 nan 4.420 nan 0.000 0.271 294 P C -0.415 176.736 177.300 -0.248 0.000 1.218 294 P CA -0.572 62.236 63.100 -0.488 0.000 0.780 294 P CB 0.723 32.069 31.700 -0.590 0.000 0.901 295 V N 3.448 123.232 119.914 -0.217 0.000 2.763 295 V HA -0.076 4.091 4.120 0.078 0.000 0.306 295 V C 1.268 177.246 176.094 -0.194 0.000 1.059 295 V CA 0.721 62.906 62.300 -0.191 0.000 1.138 295 V CB 0.228 31.935 31.823 -0.194 0.000 0.940 295 V HN 0.597 nan 8.190 nan 0.000 0.489 296 D N 3.249 123.543 120.400 -0.178 0.000 2.182 296 D HA -0.154 4.533 4.640 0.078 0.000 0.201 296 D C 1.840 178.041 176.300 -0.165 0.000 0.986 296 D CA 1.239 55.143 54.000 -0.159 0.000 0.847 296 D CB 0.134 40.845 40.800 -0.148 0.000 0.942 296 D HN 0.728 nan 8.370 nan 0.000 0.467 297 E N 0.052 120.137 120.200 -0.192 0.000 2.333 297 E HA -0.104 4.293 4.350 0.078 0.000 0.198 297 E C 1.676 178.158 176.600 -0.197 0.000 1.007 297 E CA 0.095 56.377 56.400 -0.196 0.000 0.845 297 E CB -0.052 29.499 29.700 -0.249 0.000 0.766 297 E HN 0.116 nan 8.360 nan 0.000 0.507 298 L N 0.119 121.221 121.223 -0.202 0.000 2.362 298 L HA -0.079 4.308 4.340 0.078 0.000 0.219 298 L C 1.638 178.421 176.870 -0.144 0.000 1.134 298 L CA 1.230 55.953 54.840 -0.196 0.000 0.807 298 L CB -0.690 41.237 42.059 -0.220 0.000 0.927 298 L HN 0.275 nan 8.230 nan 0.000 0.447 299 L N -0.893 120.242 121.223 -0.147 0.000 2.191 299 L HA -0.180 4.207 4.340 0.078 0.000 0.212 299 L C 2.536 179.302 176.870 -0.174 0.000 1.103 299 L CA 0.983 55.718 54.840 -0.176 0.000 0.769 299 L CB -0.655 41.300 42.059 -0.173 0.000 0.908 299 L HN 0.264 nan 8.230 nan 0.000 0.438 300 A N -0.008 122.729 122.820 -0.139 0.000 2.070 300 A HA -0.125 4.242 4.320 0.078 0.000 0.220 300 A C 2.195 179.731 177.584 -0.080 0.000 1.159 300 A CA 1.100 53.082 52.037 -0.091 0.000 0.656 300 A CB -0.538 18.438 19.000 -0.041 0.000 0.800 300 A HN 0.406 nan 8.150 nan 0.000 0.453 301 L N -0.296 120.842 121.223 -0.142 0.000 2.275 301 L HA -0.066 4.321 4.340 0.078 0.000 0.215 301 L C 0.718 177.511 176.870 -0.128 0.000 1.119 301 L CA 0.187 54.929 54.840 -0.163 0.000 0.790 301 L CB -0.309 41.577 42.059 -0.288 0.000 0.919 301 L HN 0.327 nan 8.230 nan 0.000 0.443 302 R N 1.688 122.095 120.500 -0.154 0.000 2.370 302 R HA -0.010 4.377 4.340 0.078 0.000 0.309 302 R C 0.881 177.152 176.300 -0.047 0.000 1.059 302 R CA 0.086 56.102 56.100 -0.140 0.000 0.981 302 R CB 0.475 30.531 30.300 -0.407 0.000 0.972 302 R HN 0.254 nan 8.270 nan 0.000 0.437 303 K N 1.590 122.009 120.400 0.031 0.000 2.399 303 K HA 0.122 4.488 4.320 0.078 0.000 0.196 303 K C 0.247 176.891 176.600 0.073 0.000 1.117 303 K CA -0.029 56.281 56.287 0.039 0.000 0.965 303 K CB 0.664 33.186 32.500 0.036 0.000 0.983 303 K HN 0.298 nan 8.250 nan 0.000 0.531 304 R N 1.032 121.610 120.500 0.131 0.000 2.664 304 R HA 0.220 4.607 4.340 0.078 0.000 0.260 304 R C -2.169 174.234 176.300 0.172 0.000 1.062 304 R CA -0.624 55.554 56.100 0.130 0.000 0.902 304 R CB 1.302 31.644 30.300 0.070 0.000 1.258 304 R HN 0.066 nan 8.270 nan 0.000 0.465 305 K N 2.727 123.181 120.400 0.090 0.000 2.248 305 K HA 0.281 4.647 4.320 0.078 0.000 0.281 305 K C 0.507 177.035 176.600 -0.121 0.000 1.054 305 K CA -0.108 56.094 56.287 -0.142 0.000 0.903 305 K CB 0.984 33.341 32.500 -0.238 0.000 1.077 305 K HN 0.483 nan 8.250 nan 0.000 0.474 306 V N 2.528 122.364 119.914 -0.130 0.000 3.565 306 V HA 0.380 4.547 4.120 0.078 0.000 0.260 306 V C -0.168 175.929 176.094 0.005 0.000 1.231 306 V CA 0.045 62.313 62.300 -0.053 0.000 1.100 306 V CB -0.364 31.435 31.823 -0.041 0.000 0.807 306 V HN 0.630 nan 8.190 nan 0.000 0.454 307 F N 1.535 121.326 119.950 -0.266 0.000 2.665 307 F HA 0.704 5.279 4.527 0.081 0.000 0.308 307 F C -1.245 174.362 175.800 -0.322 0.000 1.112 307 F CA -0.686 57.148 58.000 -0.276 0.000 0.972 307 F CB 1.783 40.612 39.000 -0.285 0.000 1.295 307 F HN 0.412 nan 8.300 nan 0.000 0.440 308 E N 2.612 121.949 120.200 -1.438 0.000 2.392 308 E HA 0.596 4.993 4.350 0.078 0.000 0.279 308 E C -2.043 173.753 176.600 -1.340 0.000 0.964 308 E CA -0.907 54.781 56.400 -1.187 0.000 0.777 308 E CB 2.497 31.843 29.700 -0.590 0.000 1.249 308 E HN 0.672 nan 8.360 nan 0.000 0.449 309 T N -0.189 113.847 114.554 -0.864 0.000 2.894 309 T HA 0.648 5.045 4.350 0.078 0.000 0.309 309 T C -1.302 173.246 174.700 -0.254 0.000 1.208 309 T CA 0.110 61.877 62.100 -0.555 0.000 1.016 309 T CB 1.664 70.178 68.868 -0.590 0.000 1.192 309 T HN 0.708 nan 8.240 nan 0.000 0.491 310 A N 3.019 125.757 122.820 -0.137 0.000 2.631 310 A HA 0.578 4.945 4.320 0.078 0.000 0.294 310 A C 0.258 177.850 177.584 0.014 0.000 1.156 310 A CA -0.241 51.765 52.037 -0.051 0.000 0.963 310 A CB -0.010 18.959 19.000 -0.051 0.000 1.202 310 A HN 0.571 nan 8.150 nan 0.000 0.523 311 K N -0.149 120.287 120.400 0.059 0.000 2.508 311 K HA 0.541 4.908 4.320 0.078 0.000 0.260 311 K C -0.641 176.093 176.600 0.223 0.000 0.949 311 K CA -0.489 55.873 56.287 0.126 0.000 0.834 311 K CB 1.942 34.530 32.500 0.146 0.000 1.365 311 K HN 0.203 nan 8.250 nan 0.000 0.437 312 S N 0.257 116.058 115.700 0.168 0.000 2.573 312 S HA 0.574 5.090 4.470 0.078 0.000 0.277 312 S C 0.168 174.853 174.600 0.143 0.000 1.346 312 S CA 0.370 58.664 58.200 0.157 0.000 1.034 312 S CB 1.097 64.336 63.200 0.066 0.000 0.879 312 S HN 0.852 nan 8.310 nan 0.000 0.528 313 G N 0.598 109.394 108.800 -0.007 0.000 2.343 313 G HA2 0.382 4.388 3.960 0.078 0.000 0.289 313 G HA3 0.382 4.388 3.960 0.078 0.000 0.289 313 G C -1.477 172.984 174.900 -0.731 0.000 1.295 313 G CA -0.797 44.041 45.100 -0.436 0.000 0.869 313 G HN 0.669 nan 8.290 nan 0.000 0.522 314 T N 0.407 114.374 114.554 -0.978 0.000 2.824 314 T HA 0.729 5.126 4.350 0.078 0.000 0.282 314 T C -1.445 172.732 174.700 -0.872 0.000 0.993 314 T CA -0.082 61.611 62.100 -0.678 0.000 0.967 314 T CB 1.004 69.667 68.868 -0.342 0.000 0.960 314 T HN 0.455 nan 8.240 nan 0.000 0.441 315 F N 2.002 121.852 119.950 -0.166 0.000 2.569 315 F HA 0.542 5.120 4.527 0.086 0.000 0.312 315 F C -0.582 175.039 175.800 -0.299 0.000 1.109 315 F CA -1.228 56.612 58.000 -0.268 0.000 0.919 315 F CB 1.339 40.004 39.000 -0.557 0.000 1.211 315 F HN 0.259 nan 8.300 nan 0.000 0.446 316 L N 4.456 125.646 121.223 -0.055 0.000 2.281 316 L HA 0.466 4.853 4.340 0.078 0.000 0.285 316 L C -0.764 176.016 176.870 -0.150 0.000 1.074 316 L CA -0.261 54.528 54.840 -0.085 0.000 0.817 316 L CB 0.235 42.272 42.059 -0.037 0.000 1.168 316 L HN 0.479 nan 8.230 nan 0.000 0.434 317 L N 4.342 125.460 121.223 -0.175 0.000 2.292 317 L HA 0.280 4.667 4.340 0.078 0.000 0.284 317 L C 0.174 176.989 176.870 -0.092 0.000 1.065 317 L CA -0.563 54.152 54.840 -0.209 0.000 0.806 317 L CB 0.998 42.883 42.059 -0.290 0.000 1.175 317 L HN 0.523 nan 8.230 nan 0.000 0.431 318 D N 3.801 124.164 120.400 -0.061 0.000 2.608 318 D HA 0.258 4.945 4.640 0.078 0.000 0.224 318 D C -0.715 175.581 176.300 -0.007 0.000 1.123 318 D CA -0.106 53.884 54.000 -0.016 0.000 1.030 318 D CB 0.086 40.887 40.800 0.002 0.000 1.093 318 D HN 0.213 nan 8.370 nan 0.000 0.497 319 V N -0.369 119.550 119.914 0.008 0.000 2.789 319 V HA 0.528 4.695 4.120 0.078 0.000 0.311 319 V C 0.697 176.841 176.094 0.084 0.000 1.073 319 V CA -0.879 61.456 62.300 0.058 0.000 0.921 319 V CB 2.279 34.167 31.823 0.107 0.000 1.009 319 V HN 0.016 nan 8.190 nan 0.000 0.426 320 K N 1.038 121.494 120.400 0.093 0.000 2.360 320 K HA 0.292 4.659 4.320 0.078 0.000 0.196 320 K C 0.071 176.725 176.600 0.090 0.000 1.049 320 K CA 0.220 56.555 56.287 0.080 0.000 1.049 320 K CB 0.510 33.049 32.500 0.064 0.000 0.881 320 K HN 0.952 nan 8.250 nan 0.000 0.542 321 E N -0.034 120.239 120.200 0.123 0.000 2.433 321 E HA 0.200 4.597 4.350 0.078 0.000 0.278 321 E C -1.078 175.602 176.600 0.132 0.000 0.976 321 E CA -0.807 55.656 56.400 0.106 0.000 0.793 321 E CB 0.354 30.110 29.700 0.093 0.000 1.311 321 E HN -0.229 nan 8.360 nan 0.000 0.460 322 N N 0.668 119.390 118.700 0.037 0.000 2.895 322 N HA 0.119 4.906 4.740 0.078 0.000 0.277 322 N C -0.893 174.589 175.510 -0.048 0.000 1.185 322 N CA 0.111 53.108 53.050 -0.088 0.000 1.106 322 N CB 0.106 38.465 38.487 -0.213 0.000 1.422 322 N HN 0.394 nan 8.380 nan 0.000 0.521 323 S N 2.157 117.901 115.700 0.073 0.000 2.386 323 S HA 0.333 4.850 4.470 0.078 0.000 0.152 323 S C -1.473 173.307 174.600 0.300 0.000 1.511 323 S CA -0.728 57.617 58.200 0.242 0.000 1.246 323 S CB -0.397 62.962 63.200 0.265 0.000 1.338 323 S HN 0.413 nan 8.310 nan 0.000 0.409 324 Y N -0.244 120.182 120.300 0.210 0.000 2.656 324 Y HA 0.741 5.337 4.550 0.077 0.000 0.334 324 Y C -1.198 174.741 175.900 0.066 0.000 1.179 324 Y CA -1.209 56.958 58.100 0.111 0.000 1.050 324 Y CB 0.702 39.216 38.460 0.090 0.000 1.308 324 Y HN 0.320 nan 8.280 nan 0.000 0.456 325 E N 2.439 122.807 120.200 0.279 0.000 2.199 325 E HA 0.565 4.962 4.350 0.078 0.000 0.265 325 E C -1.619 175.054 176.600 0.122 0.000 0.882 325 E CA -0.782 55.615 56.400 -0.005 0.000 0.759 325 E CB 1.418 30.967 29.700 -0.252 0.000 1.148 325 E HN 0.757 nan 8.360 nan 0.000 0.412 326 I N 4.265 124.888 120.570 0.088 0.000 2.331 326 I HA 0.251 4.468 4.170 0.078 0.000 0.292 326 I C -0.613 175.555 176.117 0.086 0.000 0.998 326 I CA -0.906 60.464 61.300 0.117 0.000 1.267 326 I CB 1.622 39.734 38.000 0.186 0.000 1.386 326 I HN 0.266 nan 8.210 nan 0.000 0.476 327 V N 5.963 125.939 119.914 0.104 0.000 2.407 327 V HA 0.322 4.489 4.120 0.078 0.000 0.291 327 V C -0.574 175.592 176.094 0.121 0.000 1.018 327 V CA -0.532 61.843 62.300 0.124 0.000 0.842 327 V CB 1.622 33.544 31.823 0.165 0.000 0.996 327 V HN 0.879 nan 8.190 nan 0.000 0.426 328 C N 5.064 124.466 119.300 0.170 0.000 2.381 328 C HA 0.751 5.258 4.460 0.078 0.000 0.328 328 C C -0.374 174.787 174.990 0.284 0.000 1.190 328 C CA -0.289 58.847 59.018 0.196 0.000 1.369 328 C CB 0.719 28.577 27.740 0.197 0.000 2.029 328 C HN 0.984 nan 8.230 nan 0.000 0.448 329 E N 4.296 124.632 120.200 0.226 0.000 2.191 329 E HA 0.821 5.217 4.350 0.078 0.000 0.274 329 E C -0.618 176.169 176.600 0.311 0.000 0.948 329 E CA -0.115 56.409 56.400 0.208 0.000 0.802 329 E CB 1.288 31.032 29.700 0.074 0.000 1.137 329 E HN 0.633 nan 8.360 nan 0.000 0.397 330 F N -1.117 118.864 119.950 0.052 0.000 2.693 330 F HA 0.645 5.173 4.527 0.002 0.000 0.309 330 F C -0.871 174.962 175.800 0.056 0.000 1.129 330 F CA -1.197 56.837 58.000 0.056 0.000 0.948 330 F CB 1.014 40.060 39.000 0.075 0.000 1.315 330 F HN 0.311 nan 8.300 nan 0.000 0.447 331 S N 1.115 116.908 115.700 0.155 0.000 2.593 331 S HA 0.868 5.385 4.470 0.078 0.000 0.297 331 S C 0.295 175.015 174.600 0.199 0.000 1.112 331 S CA -0.043 58.186 58.200 0.048 0.000 1.043 331 S CB 1.010 64.236 63.200 0.043 0.000 1.054 331 S HN 2.563 nan 8.310 nan 0.000 0.516 332 G N 2.401 111.277 108.800 0.126 0.000 2.561 332 G HA2 -0.229 3.778 3.960 0.078 0.000 0.289 332 G HA3 -0.229 3.778 3.960 0.078 0.000 0.289 332 G C -0.438 174.644 174.900 0.304 0.000 1.169 332 G CA 0.313 45.516 45.100 0.172 0.000 0.980 332 G HN 0.946 nan 8.290 nan 0.000 0.550 333 E N -0.140 120.199 120.200 0.231 0.000 2.250 333 E HA 0.727 5.124 4.350 0.078 0.000 0.265 333 E C -0.169 176.495 176.600 0.106 0.000 1.033 333 E CA -0.396 56.111 56.400 0.178 0.000 0.888 333 E CB 2.315 32.059 29.700 0.074 0.000 1.151 333 E HN 0.612 nan 8.360 nan 0.000 0.412 334 I N 0.326 120.852 120.570 -0.074 0.000 2.918 334 I HA 0.216 4.433 4.170 0.078 0.000 0.301 334 I C -1.717 174.273 176.117 -0.211 0.000 1.312 334 I CA -0.473 60.662 61.300 -0.274 0.000 1.007 334 I CB 2.229 39.715 38.000 -0.858 0.000 1.281 334 I HN 0.551 nan 8.210 nan 0.000 0.440 335 E N 6.398 126.493 120.200 -0.176 0.000 2.218 335 E HA 0.463 4.860 4.350 0.078 0.000 0.263 335 E C -2.092 174.426 176.600 -0.137 0.000 0.879 335 E CA -0.760 55.549 56.400 -0.153 0.000 0.762 335 E CB 2.074 31.708 29.700 -0.110 0.000 1.166 335 E HN 0.478 nan 8.360 nan 0.000 0.415 336 L N 4.893 126.033 121.223 -0.138 0.000 2.349 336 L HA 0.530 4.917 4.340 0.078 0.000 0.278 336 L C -1.321 175.518 176.870 -0.051 0.000 0.996 336 L CA -0.338 54.458 54.840 -0.074 0.000 0.825 336 L CB 1.237 43.261 42.059 -0.059 0.000 1.243 336 L HN 0.539 nan 8.230 nan 0.000 0.412 337 R N 6.646 127.128 120.500 -0.030 0.000 2.562 337 R HA 0.761 5.148 4.340 0.078 0.000 0.298 337 R C -0.857 175.438 176.300 -0.008 0.000 0.961 337 R CA -0.732 55.343 56.100 -0.041 0.000 0.881 337 R CB 1.992 32.247 30.300 -0.075 0.000 1.159 337 R HN 0.769 nan 8.270 nan 0.000 0.450 338 M N 0.023 119.616 119.600 -0.012 0.000 2.395 338 M HA 0.825 5.352 4.480 0.078 0.000 0.307 338 M C -0.490 175.613 176.300 -0.328 0.000 1.091 338 M CA -0.621 54.677 55.300 -0.003 0.000 0.919 338 M CB 2.559 35.292 32.600 0.221 0.000 1.662 338 M HN 0.744 nan 8.290 nan 0.000 0.440 339 G N 2.456 111.011 108.800 -0.408 0.000 2.399 339 G HA2 0.418 4.425 3.960 0.078 0.000 0.256 339 G HA3 0.418 4.425 3.960 0.078 0.000 0.256 339 G C -2.025 172.694 174.900 -0.300 0.000 1.236 339 G CA -0.175 44.455 45.100 -0.784 0.000 0.914 339 G HN 1.079 nan 8.290 nan 0.000 0.482 340 N N -1.760 116.812 118.700 -0.213 0.000 3.479 340 N HA 0.351 5.138 4.740 0.078 0.000 0.336 340 N C 0.483 175.954 175.510 -0.064 0.000 1.623 340 N CA -0.215 52.797 53.050 -0.062 0.000 0.759 340 N CB 0.604 39.111 38.487 0.034 0.000 2.016 340 N HN 0.448 nan 8.380 nan 0.000 0.637 341 E N -0.693 119.490 120.200 -0.028 0.000 2.268 341 E HA 0.013 4.410 4.350 0.078 0.000 0.195 341 E C 0.295 176.879 176.600 -0.027 0.000 0.995 341 E CA 1.237 57.620 56.400 -0.029 0.000 0.836 341 E CB -0.046 29.645 29.700 -0.016 0.000 0.763 341 E HN 0.519 nan 8.360 nan 0.000 0.491 342 S N -0.364 115.327 115.700 -0.016 0.000 2.520 342 S HA 0.135 4.652 4.470 0.078 0.000 0.219 342 S C 0.166 174.759 174.600 -0.011 0.000 1.028 342 S CA -0.114 58.082 58.200 -0.006 0.000 0.921 342 S CB 0.753 63.964 63.200 0.018 0.000 0.844 342 S HN 0.094 nan 8.310 nan 0.000 0.495 343 E N 1.012 121.191 120.200 -0.035 0.000 2.343 343 E HA 0.568 4.965 4.350 0.078 0.000 0.270 343 E C -0.925 175.542 176.600 -0.222 0.000 0.895 343 E CA -0.727 55.645 56.400 -0.047 0.000 0.767 343 E CB 2.046 31.804 29.700 0.097 0.000 1.248 343 E HN 0.389 nan 8.360 nan 0.000 0.440 344 E N -0.481 119.588 120.200 -0.219 0.000 2.416 344 E HA 0.527 4.924 4.350 0.078 0.000 0.280 344 E C -1.587 174.914 176.600 -0.165 0.000 1.055 344 E CA -0.859 55.339 56.400 -0.337 0.000 0.825 344 E CB 1.452 31.019 29.700 -0.221 0.000 1.312 344 E HN 0.169 nan 8.360 nan 0.000 0.452 345 V N 1.167 121.005 119.914 -0.126 0.000 2.604 345 V HA 0.528 4.695 4.120 0.078 0.000 0.305 345 V C -0.687 175.376 176.094 -0.050 0.000 1.043 345 V CA -0.740 61.548 62.300 -0.021 0.000 0.888 345 V CB 1.772 33.684 31.823 0.149 0.000 0.995 345 V HN 0.586 nan 8.190 nan 0.000 0.429 346 V N 5.536 125.381 119.914 -0.115 0.000 2.540 346 V HA 0.576 4.743 4.120 0.078 0.000 0.302 346 V C -0.473 175.464 176.094 -0.263 0.000 1.035 346 V CA -0.569 61.641 62.300 -0.149 0.000 0.873 346 V CB 2.000 33.736 31.823 -0.145 0.000 0.992 346 V HN 0.770 nan 8.190 nan 0.000 0.428 347 I N 4.415 124.808 120.570 -0.295 0.000 2.465 347 I HA 0.768 4.985 4.170 0.078 0.000 0.291 347 I C -0.257 175.670 176.117 -0.317 0.000 1.014 347 I CA 0.029 61.061 61.300 -0.447 0.000 1.093 347 I CB 2.103 39.675 38.000 -0.713 0.000 1.267 347 I HN 0.845 nan 8.210 nan 0.000 0.431 348 T N 3.122 117.491 114.554 -0.308 0.000 2.879 348 T HA 0.394 4.790 4.350 0.078 0.000 0.290 348 T C -0.755 173.815 174.700 -0.217 0.000 0.993 348 T CA -0.888 61.075 62.100 -0.228 0.000 0.975 348 T CB 1.539 70.302 68.868 -0.175 0.000 0.981 348 T HN 0.636 nan 8.240 nan 0.000 0.439 349 K N 2.174 122.477 120.400 -0.162 0.000 2.281 349 K HA 0.508 4.875 4.320 0.078 0.000 0.272 349 K C -0.654 175.925 176.600 -0.035 0.000 1.048 349 K CA -0.437 55.799 56.287 -0.085 0.000 0.898 349 K CB 0.779 33.328 32.500 0.081 0.000 1.128 349 K HN 0.676 nan 8.250 nan 0.000 0.460 350 S N 4.754 120.426 115.700 -0.047 0.000 2.707 350 S HA 0.362 4.879 4.470 0.078 0.000 0.312 350 S C 0.196 174.791 174.600 -0.008 0.000 1.116 350 S CA -0.559 57.626 58.200 -0.024 0.000 1.078 350 S CB 0.437 63.612 63.200 -0.043 0.000 0.997 350 S HN 0.966 nan 8.310 nan 0.000 0.477 351 R N 2.625 123.134 120.500 0.015 0.000 3.862 351 R HA -0.226 4.161 4.340 0.078 0.000 0.335 351 R C -0.055 176.263 176.300 0.029 0.000 0.387 351 R CA 1.961 58.075 56.100 0.024 0.000 1.138 351 R CB -1.507 28.800 30.300 0.013 0.000 0.907 351 R HN 0.650 nan 8.270 nan 0.000 0.580 352 D N 1.451 121.860 120.400 0.014 0.000 2.369 352 D HA 0.174 4.861 4.640 0.078 0.000 0.211 352 D C -0.544 175.752 176.300 -0.007 0.000 1.077 352 D CA 0.410 54.420 54.000 0.018 0.000 0.842 352 D CB 0.428 41.238 40.800 0.016 0.000 0.947 352 D HN 0.229 nan 8.370 nan 0.000 0.509 353 E N 0.333 120.512 120.200 -0.035 0.000 2.234 353 E HA 0.320 4.717 4.350 0.078 0.000 0.266 353 E C -0.942 175.577 176.600 -0.135 0.000 0.877 353 E CA -0.645 55.713 56.400 -0.069 0.000 0.758 353 E CB 2.554 32.223 29.700 -0.052 0.000 1.170 353 E HN 0.000 nan 8.360 nan 0.000 0.415 354 L N 5.501 126.608 121.223 -0.194 0.000 2.257 354 L HA 0.504 4.890 4.340 0.078 0.000 0.290 354 L C -0.732 175.962 176.870 -0.293 0.000 1.044 354 L CA -0.642 54.006 54.840 -0.321 0.000 0.810 354 L CB 0.692 42.484 42.059 -0.445 0.000 1.193 354 L HN 0.562 nan 8.230 nan 0.000 0.425 355 I N 4.477 124.855 120.570 -0.320 0.000 2.498 355 I HA 0.575 4.792 4.170 0.078 0.000 0.290 355 I C -1.332 174.554 176.117 -0.385 0.000 1.032 355 I CA -0.373 60.761 61.300 -0.277 0.000 1.073 355 I CB 2.077 39.986 38.000 -0.151 0.000 1.251 355 I HN 0.182 nan 8.210 nan 0.000 0.426 356 V N 5.729 125.425 119.914 -0.363 0.000 2.540 356 V HA 0.502 4.668 4.120 0.078 0.000 0.302 356 V C -1.016 174.885 176.094 -0.322 0.000 1.035 356 V CA -0.343 61.684 62.300 -0.454 0.000 0.873 356 V CB 1.559 33.040 31.823 -0.569 0.000 0.992 356 V HN 0.787 nan 8.190 nan 0.000 0.428 357 D N 2.968 123.172 120.400 -0.326 0.000 2.462 357 D HA 0.314 5.001 4.640 0.078 0.000 0.245 357 D C 0.749 176.904 176.300 -0.242 0.000 1.122 357 D CA -0.174 53.691 54.000 -0.225 0.000 0.864 357 D CB 2.060 42.770 40.800 -0.150 0.000 1.098 357 D HN 0.675 nan 8.370 nan 0.000 0.541 358 T N -0.667 113.734 114.554 -0.255 0.000 3.134 358 T HA 0.007 4.403 4.350 0.078 0.000 0.260 358 T C 1.556 176.221 174.700 -0.058 0.000 1.027 358 T CA 0.401 62.397 62.100 -0.173 0.000 0.913 358 T CB -0.168 68.564 68.868 -0.227 0.000 1.046 358 T HN 0.303 nan 8.240 nan 0.000 0.553 359 T N 0.821 115.347 114.554 -0.047 0.000 2.849 359 T HA -0.071 4.326 4.350 0.078 0.000 0.270 359 T C 1.500 176.201 174.700 0.001 0.000 1.066 359 T CA 0.502 62.597 62.100 -0.008 0.000 1.130 359 T CB -0.283 68.579 68.868 -0.010 0.000 0.864 359 T HN 0.269 nan 8.240 nan 0.000 0.481 360 R N 1.524 122.017 120.500 -0.011 0.000 2.609 360 R HA 0.385 4.772 4.340 0.078 0.000 0.326 360 R C 1.959 178.273 176.300 0.023 0.000 1.090 360 R CA 0.382 56.481 56.100 -0.001 0.000 1.072 360 R CB -0.837 29.449 30.300 -0.023 0.000 1.330 360 R HN 0.674 nan 8.270 nan 0.000 0.572 361 S N -1.438 114.293 115.700 0.052 0.000 2.436 361 S HA 0.211 4.727 4.470 0.078 0.000 0.228 361 S C 1.057 175.770 174.600 0.188 0.000 1.014 361 S CA 0.606 58.888 58.200 0.137 0.000 0.950 361 S CB 0.341 63.603 63.200 0.103 0.000 0.784 361 S HN 0.443 nan 8.310 nan 0.000 0.504 362 G N -0.138 108.735 108.800 0.121 0.000 2.360 362 G HA2 0.263 4.269 3.960 0.078 0.000 0.276 362 G HA3 0.263 4.269 3.960 0.078 0.000 0.276 362 G C -0.010 174.953 174.900 0.106 0.000 1.256 362 G CA -0.162 45.018 45.100 0.133 0.000 0.890 362 G HN 0.360 nan 8.290 nan 0.000 0.486 363 V N 1.092 121.079 119.914 0.121 0.000 3.141 363 V HA 0.130 4.297 4.120 0.078 0.000 0.265 363 V C 2.215 178.343 176.094 0.057 0.000 1.126 363 V CA 2.757 65.111 62.300 0.089 0.000 1.141 363 V CB -0.148 31.745 31.823 0.117 0.000 0.743 363 V HN 1.222 nan 8.190 nan 0.000 0.492 364 S N -1.262 114.488 115.700 0.082 0.000 2.557 364 S HA 0.429 4.945 4.470 0.078 0.000 0.223 364 S C 1.198 175.876 174.600 0.130 0.000 0.969 364 S CA 0.433 58.711 58.200 0.129 0.000 0.927 364 S CB 0.264 63.630 63.200 0.275 0.000 0.806 364 S HN 1.187 nan 8.310 nan 0.000 0.489 365 G N 0.857 109.712 108.800 0.091 0.000 2.574 365 G HA2 0.208 4.215 3.960 0.078 0.000 0.282 365 G HA3 0.208 4.215 3.960 0.078 0.000 0.282 365 G C 0.239 175.190 174.900 0.084 0.000 1.257 365 G CA -0.182 44.961 45.100 0.073 0.000 0.956 365 G HN 1.747 nan 8.290 nan 0.000 0.560 366 G N -2.456 106.389 108.800 0.076 0.000 2.393 366 G HA2 0.637 4.644 3.960 0.078 0.000 0.264 366 G HA3 0.637 4.644 3.960 0.078 0.000 0.264 366 G C -1.132 173.815 174.900 0.078 0.000 1.221 366 G CA 0.559 45.711 45.100 0.088 0.000 0.912 366 G HN 1.136 nan 8.290 nan 0.000 0.483 367 E N -1.799 118.448 120.200 0.079 0.000 2.458 367 E HA 0.572 4.969 4.350 0.078 0.000 0.278 367 E C -1.574 175.059 176.600 0.055 0.000 1.004 367 E CA -0.855 55.599 56.400 0.090 0.000 0.823 367 E CB 2.776 32.571 29.700 0.158 0.000 1.396 367 E HN 0.310 nan 8.360 nan 0.000 0.463 368 V N 1.750 121.704 119.914 0.066 0.000 2.417 368 V HA 0.499 4.666 4.120 0.078 0.000 0.291 368 V C -0.277 175.897 176.094 0.133 0.000 1.024 368 V CA -0.656 61.671 62.300 0.046 0.000 0.861 368 V CB 1.281 33.108 31.823 0.007 0.000 0.985 368 V HN 0.460 nan 8.190 nan 0.000 0.436 369 R N 3.751 124.371 120.500 0.200 0.000 2.795 369 R HA 0.717 5.104 4.340 0.078 0.000 0.275 369 R C -1.153 175.294 176.300 0.245 0.000 0.981 369 R CA -0.871 55.401 56.100 0.287 0.000 0.917 369 R CB 2.852 33.449 30.300 0.495 0.000 1.202 369 R HN 0.670 nan 8.270 nan 0.000 0.469 370 K N 0.239 120.777 120.400 0.229 0.000 2.508 370 K HA 0.505 4.871 4.320 0.078 0.000 0.260 370 K C -1.008 175.649 176.600 0.095 0.000 0.949 370 K CA -0.733 55.632 56.287 0.129 0.000 0.834 370 K CB 2.713 35.233 32.500 0.032 0.000 1.365 370 K HN 0.486 nan 8.250 nan 0.000 0.437 371 S N 0.475 116.204 115.700 0.048 0.000 2.536 371 S HA 0.363 4.879 4.470 0.078 0.000 0.271 371 S C -1.059 173.502 174.600 -0.066 0.000 1.134 371 S CA -0.478 57.649 58.200 -0.123 0.000 0.897 371 S CB 1.725 64.702 63.200 -0.371 0.000 1.094 371 S HN 0.474 nan 8.310 nan 0.000 0.473 372 T N 3.271 117.791 114.554 -0.058 0.000 2.884 372 T HA 0.528 4.925 4.350 0.078 0.000 0.298 372 T C 0.019 174.725 174.700 0.011 0.000 0.998 372 T CA -0.178 61.911 62.100 -0.017 0.000 1.124 372 T CB 0.585 69.455 68.868 0.002 0.000 0.931 372 T HN 0.956 nan 8.240 nan 0.000 0.531 373 V N 0.686 120.621 119.914 0.035 0.000 3.078 373 V HA 0.677 4.844 4.120 0.078 0.000 0.311 373 V C -0.804 175.385 176.094 0.158 0.000 1.138 373 V CA -1.351 61.022 62.300 0.122 0.000 1.007 373 V CB 2.127 33.994 31.823 0.072 0.000 1.045 373 V HN 0.797 nan 8.190 nan 0.000 0.432 374 E N 1.564 121.892 120.200 0.213 0.000 2.227 374 E HA 0.326 4.723 4.350 0.078 0.000 0.282 374 E C -0.889 175.826 176.600 0.191 0.000 1.015 374 E CA -0.504 55.992 56.400 0.159 0.000 0.823 374 E CB 1.161 30.930 29.700 0.115 0.000 1.081 374 E HN 0.723 nan 8.360 nan 0.000 0.396 375 D N 2.516 122.997 120.400 0.136 0.000 2.414 375 D HA 0.044 4.731 4.640 0.078 0.000 0.242 375 D C -0.372 175.953 176.300 0.041 0.000 1.129 375 D CA 0.655 54.720 54.000 0.109 0.000 0.885 375 D CB 0.922 41.770 40.800 0.079 0.000 1.198 375 D HN 0.390 nan 8.370 nan 0.000 0.437 376 E N -0.128 120.062 120.200 -0.016 0.000 2.299 376 E HA 0.432 4.829 4.350 0.078 0.000 0.265 376 E C 0.379 176.934 176.600 -0.075 0.000 0.911 376 E CA -0.813 55.550 56.400 -0.060 0.000 0.789 376 E CB 1.813 31.445 29.700 -0.113 0.000 1.246 376 E HN 0.409 nan 8.360 nan 0.000 0.427 377 A N 1.141 123.925 122.820 -0.060 0.000 1.908 377 A HA -0.100 4.267 4.320 0.078 0.000 0.218 377 A C 1.045 178.580 177.584 -0.082 0.000 1.181 377 A CA 1.910 53.916 52.037 -0.051 0.000 0.627 377 A CB -0.562 18.416 19.000 -0.035 0.000 0.818 377 A HN 0.557 nan 8.150 nan 0.000 0.445 378 T N -1.471 113.014 114.554 -0.114 0.000 2.809 378 T HA 0.567 4.964 4.350 0.078 0.000 0.284 378 T C -0.734 173.799 174.700 -0.279 0.000 0.992 378 T CA -1.067 60.932 62.100 -0.169 0.000 0.957 378 T CB 1.257 70.060 68.868 -0.109 0.000 0.942 378 T HN 0.162 nan 8.240 nan 0.000 0.439 379 N N 2.399 120.793 118.700 -0.509 0.000 2.508 379 N HA 0.455 5.242 4.740 0.078 0.000 0.285 379 N C -0.462 174.716 175.510 -0.553 0.000 1.144 379 N CA -0.671 51.959 53.050 -0.701 0.000 0.978 379 N CB 1.750 39.601 38.487 -1.059 0.000 1.180 379 N HN 0.672 nan 8.380 nan 0.000 0.484 380 R N 1.669 121.978 120.500 -0.319 0.000 2.532 380 R HA 0.495 4.882 4.340 0.078 0.000 0.297 380 R C -1.265 175.173 176.300 0.230 0.000 0.984 380 R CA -0.460 55.647 56.100 0.010 0.000 0.884 380 R CB 0.877 31.158 30.300 -0.032 0.000 1.182 380 R HN 0.543 nan 8.270 nan 0.000 0.442 381 I N 3.786 124.618 120.570 0.436 0.000 2.404 381 I HA 0.431 4.648 4.170 0.078 0.000 0.293 381 I C -0.209 176.126 176.117 0.363 0.000 0.992 381 I CA -0.786 60.803 61.300 0.482 0.000 1.149 381 I CB 1.914 40.202 38.000 0.481 0.000 1.315 381 I HN 0.453 nan 8.210 nan 0.000 0.446 382 R N 5.141 125.879 120.500 0.397 0.000 2.439 382 R HA 0.787 5.174 4.340 0.078 0.000 0.310 382 R C -1.303 175.212 176.300 0.358 0.000 0.955 382 R CA -0.454 55.817 56.100 0.285 0.000 0.853 382 R CB 1.652 32.104 30.300 0.253 0.000 1.171 382 R HN 0.728 nan 8.270 nan 0.000 0.449 383 A N 4.773 127.675 122.820 0.137 0.000 2.330 383 A HA 0.599 4.966 4.320 0.078 0.000 0.313 383 A C -1.413 176.098 177.584 -0.121 0.000 1.124 383 A CA -0.532 51.531 52.037 0.043 0.000 0.774 383 A CB 0.609 19.625 19.000 0.027 0.000 1.198 383 A HN 0.638 nan 8.150 nan 0.000 0.465 384 F N 2.243 122.247 119.950 0.090 0.000 2.388 384 F HA 0.502 5.084 4.527 0.092 0.000 0.358 384 F C -0.106 175.730 175.800 0.060 0.000 1.122 384 F CA -0.580 57.508 58.000 0.146 0.000 1.056 384 F CB 1.864 41.027 39.000 0.271 0.000 1.155 384 F HN 0.460 nan 8.300 nan 0.000 0.461 385 L N 4.377 125.673 121.223 0.122 0.000 2.296 385 L HA 0.577 4.963 4.340 0.078 0.000 0.286 385 L C -0.799 176.075 176.870 0.008 0.000 1.023 385 L CA 0.142 54.918 54.840 -0.108 0.000 0.812 385 L CB 0.789 42.530 42.059 -0.530 0.000 1.223 385 L HN 0.530 nan 8.230 nan 0.000 0.421 386 D N 1.222 121.591 120.400 -0.053 0.000 2.714 386 D HA 0.375 5.062 4.640 0.078 0.000 0.278 386 D C 0.700 176.907 176.300 -0.155 0.000 1.102 386 D CA -0.276 53.651 54.000 -0.121 0.000 1.108 386 D CB 2.324 42.940 40.800 -0.307 0.000 1.444 386 D HN 0.497 nan 8.370 nan 0.000 0.568 387 S N -0.603 115.025 115.700 -0.119 0.000 2.400 387 S HA -0.118 4.399 4.470 0.078 0.000 0.232 387 S C 1.464 176.036 174.600 -0.047 0.000 1.025 387 S CA 1.365 59.527 58.200 -0.064 0.000 0.993 387 S CB -0.390 62.801 63.200 -0.015 0.000 0.808 387 S HN 0.583 nan 8.310 nan 0.000 0.478 388 C N 0.817 120.023 119.300 -0.157 0.000 3.061 388 C HA 0.742 5.249 4.460 0.078 0.000 0.249 388 C C 0.035 174.736 174.990 -0.481 0.000 2.060 388 C CA -0.743 58.049 59.018 -0.377 0.000 1.649 388 C CB -1.147 26.394 27.740 -0.331 0.000 3.268 388 C HN 0.297 nan 8.230 nan 0.000 0.457 389 S N -0.707 114.797 115.700 -0.325 0.000 2.567 389 S HA 0.745 5.262 4.470 0.078 0.000 0.270 389 S C -1.630 172.893 174.600 -0.127 0.000 1.152 389 S CA -0.396 57.657 58.200 -0.245 0.000 0.835 389 S CB 1.500 64.536 63.200 -0.274 0.000 1.115 389 S HN 1.385 nan 8.310 nan 0.000 0.459 390 V N 0.873 120.757 119.914 -0.049 0.000 2.686 390 V HA 0.684 4.851 4.120 0.078 0.000 0.306 390 V C -1.683 174.406 176.094 -0.009 0.000 1.065 390 V CA -0.286 61.969 62.300 -0.074 0.000 0.894 390 V CB 1.800 33.523 31.823 -0.166 0.000 1.004 390 V HN 1.043 nan 8.190 nan 0.000 0.424 391 E N 5.853 126.037 120.200 -0.025 0.000 2.191 391 E HA 0.522 4.919 4.350 0.078 0.000 0.263 391 E C -1.690 174.884 176.600 -0.044 0.000 0.881 391 E CA -0.258 56.169 56.400 0.046 0.000 0.757 391 E CB 2.274 32.123 29.700 0.249 0.000 1.147 391 E HN 0.603 nan 8.360 nan 0.000 0.414 392 F N 2.479 122.486 119.950 0.094 0.000 2.458 392 F HA 0.496 5.064 4.527 0.068 0.000 0.336 392 F C -0.463 175.284 175.800 -0.088 0.000 1.114 392 F CA -0.778 57.315 58.000 0.155 0.000 0.987 392 F CB 0.950 40.061 39.000 0.186 0.000 1.130 392 F HN 0.352 nan 8.300 nan 0.000 0.458 393 F N 3.617 123.893 119.950 0.543 0.000 2.493 393 F HA 0.413 4.982 4.527 0.071 0.000 0.329 393 F C -0.796 175.284 175.800 0.467 0.000 1.126 393 F CA -1.038 57.232 58.000 0.449 0.000 0.937 393 F CB 1.585 40.792 39.000 0.346 0.000 1.146 393 F HN 0.239 nan 8.300 nan 0.000 0.442 394 F N 4.616 124.822 119.950 0.426 0.000 2.449 394 F HA 0.438 5.010 4.527 0.075 0.000 0.342 394 F C 0.390 176.348 175.800 0.264 0.000 1.127 394 F CA -0.908 57.290 58.000 0.330 0.000 0.975 394 F CB 0.808 39.995 39.000 0.311 0.000 1.146 394 F HN 0.541 nan 8.300 nan 0.000 0.444 395 N N 4.305 122.764 118.700 -0.402 0.000 2.721 395 N HA -0.251 4.536 4.740 0.078 0.000 0.249 395 N C -0.473 175.012 175.510 -0.042 0.000 1.072 395 N CA 1.493 54.322 53.050 -0.367 0.000 0.710 395 N CB -1.198 36.895 38.487 -0.657 0.000 0.993 395 N HN 0.788 nan 8.380 nan 0.000 0.547 396 D N -2.388 118.070 120.400 0.095 0.000 2.733 396 D HA -0.223 4.464 4.640 0.078 0.000 0.232 396 D C 0.929 177.373 176.300 0.239 0.000 1.161 396 D CA 1.469 55.581 54.000 0.187 0.000 0.653 396 D CB -1.181 39.705 40.800 0.142 0.000 1.052 396 D HN 0.697 nan 8.370 nan 0.000 0.424 397 S N -1.427 114.403 115.700 0.216 0.000 2.918 397 S HA 0.201 4.718 4.470 0.078 0.000 0.264 397 S C 0.435 175.149 174.600 0.189 0.000 1.078 397 S CA -0.330 57.963 58.200 0.155 0.000 0.918 397 S CB 0.997 64.262 63.200 0.109 0.000 0.882 397 S HN 0.309 nan 8.310 nan 0.000 0.466 398 I N 1.410 122.163 120.570 0.306 0.000 2.730 398 I HA 0.778 4.995 4.170 0.078 0.000 0.298 398 I C -1.634 174.652 176.117 0.283 0.000 1.089 398 I CA -1.109 60.361 61.300 0.283 0.000 1.041 398 I CB 2.064 40.300 38.000 0.395 0.000 1.235 398 I HN 0.375 nan 8.210 nan 0.000 0.423 399 A N 6.079 128.920 122.820 0.035 0.000 2.371 399 A HA 0.805 5.171 4.320 0.078 0.000 0.311 399 A C -1.825 175.633 177.584 -0.210 0.000 1.068 399 A CA -0.303 51.626 52.037 -0.180 0.000 0.744 399 A CB 0.986 19.758 19.000 -0.380 0.000 1.239 399 A HN 0.518 nan 8.150 nan 0.000 0.435 400 F N 1.219 121.086 119.950 -0.138 0.000 2.507 400 F HA 0.565 5.140 4.527 0.079 0.000 0.328 400 F C 0.428 176.113 175.800 -0.192 0.000 1.136 400 F CA -0.298 57.642 58.000 -0.100 0.000 0.930 400 F CB 2.541 41.666 39.000 0.207 0.000 1.166 400 F HN 0.412 nan 8.300 nan 0.000 0.436 401 S N 3.731 119.253 115.700 -0.296 0.000 2.482 401 S HA 0.808 5.325 4.470 0.078 0.000 0.303 401 S C -1.212 173.114 174.600 -0.457 0.000 1.091 401 S CA -0.645 57.428 58.200 -0.213 0.000 1.057 401 S CB 1.022 64.172 63.200 -0.084 0.000 1.031 401 S HN 0.356 nan 8.310 nan 0.000 0.485 402 F N 1.099 121.089 119.950 0.066 0.000 2.578 402 F HA 0.508 5.081 4.527 0.075 0.000 0.311 402 F C 0.267 175.996 175.800 -0.119 0.000 1.094 402 F CA -1.115 56.900 58.000 0.024 0.000 0.923 402 F CB 1.318 40.370 39.000 0.086 0.000 1.230 402 F HN 0.178 nan 8.300 nan 0.000 0.450 403 R N 3.468 123.957 120.500 -0.018 0.000 2.297 403 R HA 0.671 5.058 4.340 0.078 0.000 0.308 403 R C -0.575 175.492 176.300 -0.388 0.000 1.029 403 R CA -0.451 55.439 56.100 -0.350 0.000 0.929 403 R CB 1.103 31.066 30.300 -0.563 0.000 1.046 403 R HN 0.868 nan 8.270 nan 0.000 0.461 404 I N -1.311 118.889 120.570 -0.616 0.000 2.969 404 I HA 0.450 4.667 4.170 0.078 0.000 0.307 404 I C -0.550 175.009 176.117 -0.930 0.000 1.149 404 I CA -0.900 60.097 61.300 -0.504 0.000 1.008 404 I CB 2.950 40.820 38.000 -0.216 0.000 1.232 404 I HN 0.425 nan 8.210 nan 0.000 0.435 405 H N 1.869 120.781 119.070 -0.264 0.000 2.429 405 H HA 0.373 4.977 4.556 0.080 0.000 0.231 405 H C -2.715 172.643 175.328 0.051 0.000 1.416 405 H CA -1.471 54.375 56.048 -0.337 0.000 1.443 405 H CB 0.888 30.176 29.762 -0.790 0.000 1.591 405 H HN 0.365 nan 8.280 nan 0.000 0.507 406 P HA 0.068 nan 4.420 nan 0.000 0.271 406 P C 0.812 178.258 177.300 0.242 0.000 1.216 406 P CA 0.022 63.222 63.100 0.166 0.000 0.771 406 P CB 1.473 33.126 31.700 -0.078 0.000 0.864 407 E N 0.895 121.212 120.200 0.195 0.000 2.371 407 E HA -0.016 4.381 4.350 0.078 0.000 0.194 407 E C 0.014 176.654 176.600 0.066 0.000 1.012 407 E CA 0.688 57.161 56.400 0.123 0.000 0.860 407 E CB 0.044 29.810 29.700 0.109 0.000 0.811 407 E HN 0.543 nan 8.360 nan 0.000 0.502 408 N N -1.012 117.751 118.700 0.106 0.000 2.571 408 N HA 0.235 5.022 4.740 0.078 0.000 0.273 408 N C -1.358 174.235 175.510 0.139 0.000 1.340 408 N CA -0.677 52.431 53.050 0.096 0.000 0.789 408 N CB 2.369 40.914 38.487 0.097 0.000 1.514 408 N HN -0.239 nan 8.380 nan 0.000 0.499 409 V N 1.714 121.703 119.914 0.125 0.000 2.655 409 V HA -0.006 4.161 4.120 0.078 0.000 0.300 409 V C -0.444 175.836 176.094 0.311 0.000 1.044 409 V CA 0.322 62.718 62.300 0.160 0.000 1.095 409 V CB -0.189 31.715 31.823 0.135 0.000 0.952 409 V HN 0.557 nan 8.190 nan 0.000 0.485 410 Y N 4.878 125.245 120.300 0.111 0.000 2.632 410 Y HA 0.152 4.747 4.550 0.075 0.000 0.336 410 Y C 1.366 177.385 175.900 0.199 0.000 1.237 410 Y CA -1.002 57.179 58.100 0.136 0.000 1.595 410 Y CB -0.632 37.907 38.460 0.132 0.000 1.508 410 Y HN 0.821 nan 8.280 nan 0.000 0.480 411 N N 0.646 119.476 118.700 0.217 0.000 2.230 411 N HA 0.210 4.997 4.740 0.078 0.000 0.202 411 N C -0.416 175.098 175.510 0.007 0.000 1.119 411 N CA 0.054 53.166 53.050 0.104 0.000 0.851 411 N CB 0.484 39.016 38.487 0.076 0.000 0.990 411 N HN 0.246 nan 8.380 nan 0.000 0.497 412 I N 1.502 122.073 120.570 0.001 0.000 2.406 412 I HA 0.325 4.542 4.170 0.078 0.000 0.290 412 I C -1.235 174.851 176.117 -0.052 0.000 0.999 412 I CA -1.191 60.076 61.300 -0.054 0.000 1.124 412 I CB 1.969 39.928 38.000 -0.067 0.000 1.289 412 I HN 0.067 nan 8.210 nan 0.000 0.441 413 L N 6.486 127.668 121.223 -0.069 0.000 2.385 413 L HA 0.676 5.062 4.340 0.078 0.000 0.273 413 L C -0.614 176.268 176.870 0.020 0.000 0.990 413 L CA -0.229 54.599 54.840 -0.020 0.000 0.821 413 L CB 1.790 43.812 42.059 -0.063 0.000 1.279 413 L HN 0.598 nan 8.230 nan 0.000 0.412 414 S N 5.140 120.849 115.700 0.015 0.000 2.594 414 S HA 0.892 5.409 4.470 0.078 0.000 0.296 414 S C -1.228 173.392 174.600 0.034 0.000 1.124 414 S CA -0.374 57.823 58.200 -0.005 0.000 1.011 414 S CB 1.304 64.452 63.200 -0.086 0.000 1.016 414 S HN 0.757 nan 8.310 nan 0.000 0.485 415 V N 2.359 122.325 119.914 0.087 0.000 2.735 415 V HA 0.728 4.895 4.120 0.078 0.000 0.310 415 V C -0.533 175.581 176.094 0.033 0.000 1.061 415 V CA -0.911 61.427 62.300 0.063 0.000 0.913 415 V CB 1.585 33.483 31.823 0.124 0.000 1.005 415 V HN 0.966 nan 8.190 nan 0.000 0.428 416 K N 2.045 122.434 120.400 -0.018 0.000 2.613 416 K HA 0.748 5.115 4.320 0.078 0.000 0.248 416 K C -0.969 175.613 176.600 -0.030 0.000 0.959 416 K CA 0.005 56.281 56.287 -0.018 0.000 0.855 416 K CB 1.701 34.180 32.500 -0.035 0.000 1.143 416 K HN 1.090 nan 8.250 nan 0.000 0.437 417 S N 2.844 118.550 115.700 0.010 0.000 2.627 417 S HA 0.338 4.855 4.470 0.078 0.000 0.268 417 S C -1.633 173.009 174.600 0.070 0.000 1.130 417 S CA -0.962 57.261 58.200 0.038 0.000 0.819 417 S CB 0.859 64.081 63.200 0.036 0.000 1.100 417 S HN 0.653 nan 8.310 nan 0.000 0.465 418 N N 1.437 120.190 118.700 0.088 0.000 2.424 418 N HA 0.247 5.033 4.740 0.078 0.000 0.257 418 N C -0.232 175.344 175.510 0.110 0.000 1.250 418 N CA 0.138 53.239 53.050 0.085 0.000 0.946 418 N CB 0.214 38.744 38.487 0.073 0.000 1.175 418 N HN 0.769 nan 8.380 nan 0.000 0.477 419 Q N -1.220 118.629 119.800 0.083 0.000 2.435 419 Q HA -0.176 4.211 4.340 0.078 0.000 0.286 419 Q C -0.727 175.338 176.000 0.108 0.000 1.229 419 Q CA 0.134 55.985 55.803 0.079 0.000 0.884 419 Q CB -1.175 27.605 28.738 0.069 0.000 1.245 419 Q HN 0.306 nan 8.270 nan 0.000 0.488 420 V N 0.840 120.820 119.914 0.110 0.000 2.637 420 V HA 0.067 4.234 4.120 0.078 0.000 0.296 420 V C 0.519 176.656 176.094 0.072 0.000 1.046 420 V CA 0.650 63.022 62.300 0.120 0.000 1.066 420 V CB 1.225 33.110 31.823 0.103 0.000 0.968 420 V HN 0.151 nan 8.190 nan 0.000 0.483 421 K N 5.534 125.979 120.400 0.075 0.000 2.502 421 K HA 0.689 5.056 4.320 0.078 0.000 0.254 421 K C -1.107 175.503 176.600 0.017 0.000 0.947 421 K CA -0.323 55.974 56.287 0.017 0.000 0.834 421 K CB 2.096 34.605 32.500 0.015 0.000 1.112 421 K HN 0.563 nan 8.250 nan 0.000 0.427 422 L N 2.696 123.891 121.223 -0.048 0.000 2.408 422 L HA 0.489 4.876 4.340 0.078 0.000 0.268 422 L C -1.288 175.484 176.870 -0.163 0.000 0.986 422 L CA -0.206 54.612 54.840 -0.036 0.000 0.820 422 L CB 1.560 43.642 42.059 0.038 0.000 1.303 422 L HN 0.750 nan 8.230 nan 0.000 0.411 423 E N 3.622 123.736 120.200 -0.144 0.000 2.343 423 E HA 0.657 5.054 4.350 0.078 0.000 0.270 423 E C -1.805 174.637 176.600 -0.264 0.000 0.895 423 E CA -0.993 55.224 56.400 -0.305 0.000 0.767 423 E CB 2.683 32.134 29.700 -0.415 0.000 1.248 423 E HN 0.304 nan 8.360 nan 0.000 0.440 424 V N 2.195 121.903 119.914 -0.344 0.000 2.487 424 V HA 0.415 4.582 4.120 0.078 0.000 0.298 424 V C -1.255 174.578 176.094 -0.436 0.000 1.028 424 V CA -0.697 61.445 62.300 -0.263 0.000 0.860 424 V CB 0.942 32.657 31.823 -0.180 0.000 0.991 424 V HN 0.571 nan 8.190 nan 0.000 0.427 425 F N 2.135 122.070 119.950 -0.025 0.000 2.444 425 F HA 0.434 5.003 4.527 0.070 0.000 0.342 425 F C 0.570 176.385 175.800 0.025 0.000 1.121 425 F CA -0.666 57.322 58.000 -0.020 0.000 0.997 425 F CB 1.450 40.423 39.000 -0.045 0.000 1.130 425 F HN 0.547 nan 8.300 nan 0.000 0.454 426 E N 4.071 124.381 120.200 0.184 0.000 2.414 426 E HA 0.232 4.628 4.350 0.078 0.000 0.263 426 E C -1.246 175.440 176.600 0.142 0.000 1.000 426 E CA -0.135 56.368 56.400 0.171 0.000 0.914 426 E CB 0.582 30.355 29.700 0.121 0.000 0.948 426 E HN 0.584 nan 8.360 nan 0.000 0.444 427 L N 4.098 125.389 121.223 0.113 0.000 2.329 427 L HA 0.324 4.711 4.340 0.078 0.000 0.279 427 L C 0.447 177.336 176.870 0.033 0.000 1.014 427 L CA -0.798 54.030 54.840 -0.018 0.000 0.814 427 L CB 1.530 43.419 42.059 -0.283 0.000 1.257 427 L HN 0.668 nan 8.230 nan 0.000 0.424 428 E N 3.119 123.317 120.200 -0.003 0.000 2.442 428 E HA -0.097 4.300 4.350 0.078 0.000 0.262 428 E C -0.372 176.287 176.600 0.098 0.000 1.004 428 E CA -0.144 56.283 56.400 0.044 0.000 0.928 428 E CB 0.647 30.362 29.700 0.024 0.000 0.937 428 E HN 0.488 nan 8.360 nan 0.000 0.446 429 N N 4.485 123.257 118.700 0.120 0.000 2.430 429 N HA 0.007 4.794 4.740 0.078 0.000 0.265 429 N C 0.964 176.499 175.510 0.041 0.000 1.100 429 N CA -0.084 53.051 53.050 0.142 0.000 0.961 429 N CB 0.570 39.166 38.487 0.181 0.000 1.075 429 N HN 0.570 nan 8.380 nan 0.000 0.478 430 I N 0.673 121.156 120.570 -0.144 0.000 3.251 430 I HA 0.103 4.320 4.170 0.078 0.000 0.277 430 I C 0.702 176.606 176.117 -0.354 0.000 1.268 430 I CA 0.031 61.144 61.300 -0.312 0.000 1.449 430 I CB -0.116 37.532 38.000 -0.587 0.000 1.083 430 I HN 0.397 nan 8.210 nan 0.000 0.464 431 W N 0.912 122.287 121.300 0.125 0.000 2.525 431 W HA 0.378 5.085 4.660 0.079 0.000 0.288 431 W C 0.741 177.309 176.519 0.081 0.000 1.200 431 W CA -0.198 57.205 57.345 0.097 0.000 1.349 431 W CB 0.161 29.674 29.460 0.088 0.000 1.102 431 W HN 0.105 nan 8.180 nan 0.000 0.558 432 L N 0.000 121.378 121.223 0.258 0.000 2.949 432 L HA 0.000 4.387 4.340 0.078 0.000 0.249 432 L CA 0.000 54.942 54.840 0.171 0.000 0.813 432 L CB 0.000 42.163 42.059 0.173 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502