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_E DATA FIRST_RESID 1 DATA SEQUENCE LFKPNYHFFP ITGWMNDPNG LIFWKGKYHM FYQYNPRKPE WGNICWGHAV DATA SEQUENCE SDDLVHWRHL PVALYPDDET HGVFSGSAVE KDGKMFLVYT YYRDPTHNKG DATA SEQUENCE EKETQCVVMS ENGLDFVKYD GNPVISKPPE EGTHAFRDPK VNRSNGEWRM DATA SEQUENCE VLGSGKDEKI GRVLLYTSDD LFHWKYEGAI 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 0.000 176.690 176.870 -0.300 0.000 1.165 1 L CA 0.000 54.634 54.840 -0.344 0.000 0.813 1 L CB 0.000 41.927 42.059 -0.220 0.000 0.961 2 F N -0.183 119.811 119.950 0.075 0.000 2.765 2 F HA 0.194 4.718 4.527 -0.004 0.000 0.302 2 F C 1.342 177.196 175.800 0.090 0.000 1.111 2 F CA -0.284 57.778 58.000 0.102 0.000 1.359 2 F CB 0.476 39.559 39.000 0.138 0.000 1.097 2 F HN 0.108 nan 8.300 nan 0.000 0.577 3 K N 2.468 122.907 120.400 0.064 0.000 2.412 3 K HA 0.109 4.426 4.320 -0.004 0.000 0.284 3 K C -2.416 173.908 176.600 -0.460 0.000 1.046 3 K CA -1.701 54.260 56.287 -0.544 0.000 0.999 3 K CB 0.046 32.252 32.500 -0.491 0.000 0.941 3 K HN -0.159 nan 8.250 nan 0.000 0.474 4 P HA -0.042 nan 4.420 nan 0.000 0.266 4 P C 0.013 177.327 177.300 0.024 0.000 1.195 4 P CA 0.003 62.942 63.100 -0.268 0.000 0.768 4 P CB 0.553 32.145 31.700 -0.180 0.000 0.838 5 N N 1.577 120.264 118.700 -0.021 0.000 2.207 5 N HA -0.113 4.624 4.740 -0.004 0.000 0.182 5 N C 0.816 176.421 175.510 0.159 0.000 1.020 5 N CA 1.537 54.681 53.050 0.156 0.000 0.858 5 N CB -0.035 38.554 38.487 0.170 0.000 0.991 5 N HN 0.628 nan 8.380 nan 0.000 0.427 6 Y N -1.823 118.446 120.300 -0.052 0.000 2.809 6 Y HA 0.452 5.000 4.550 -0.003 0.000 0.251 6 Y C -0.337 175.461 175.900 -0.170 0.000 1.136 6 Y CA -0.868 57.127 58.100 -0.175 0.000 1.185 6 Y CB -0.656 37.669 38.460 -0.225 0.000 1.260 6 Y HN -0.132 nan 8.280 nan 0.000 0.576 7 H N 0.747 119.827 119.070 0.016 0.000 2.533 7 H HA 0.298 4.853 4.556 -0.002 0.000 0.343 7 H C -1.084 174.464 175.328 0.366 0.000 1.160 7 H CA -1.591 54.536 56.048 0.131 0.000 1.218 7 H CB 1.971 31.721 29.762 -0.021 0.000 1.566 7 H HN 0.242 nan 8.280 nan 0.000 0.522 8 F N 3.433 123.543 119.950 0.266 0.000 2.443 8 F HA 0.289 4.813 4.527 -0.005 0.000 0.353 8 F C -0.650 175.232 175.800 0.136 0.000 1.101 8 F CA -0.341 57.727 58.000 0.114 0.000 1.226 8 F CB -0.013 38.711 39.000 -0.460 0.000 1.140 8 F HN 0.430 nan 8.300 nan 0.000 0.557 9 F N 5.524 124.810 119.950 -1.106 0.000 2.678 9 F HA 0.677 5.201 4.527 -0.005 0.000 0.308 9 F C -3.230 171.931 175.800 -1.065 0.000 1.118 9 F CA -2.796 54.680 58.000 -0.873 0.000 0.959 9 F CB 0.490 39.076 39.000 -0.690 0.000 1.305 9 F HN 0.213 nan 8.300 nan 0.000 0.443 10 P HA 0.293 nan 4.420 nan 0.000 0.276 10 P C 0.975 177.871 177.300 -0.672 0.000 1.244 10 P CA -0.365 62.341 63.100 -0.656 0.000 0.801 10 P CB 1.662 33.203 31.700 -0.264 0.000 1.006 11 I N -2.025 118.146 120.570 -0.664 0.000 2.614 11 I HA 0.040 4.208 4.170 -0.004 0.000 0.258 11 I C 0.625 176.643 176.117 -0.166 0.000 1.189 11 I CA 1.091 62.069 61.300 -0.536 0.000 1.462 11 I CB -0.269 37.415 38.000 -0.527 0.000 1.092 11 I HN 0.279 nan 8.210 nan 0.000 0.442 12 T N -0.518 114.059 114.554 0.038 0.000 2.893 12 T HA 0.535 4.883 4.350 -0.004 0.000 0.337 12 T C -0.352 174.560 174.700 0.352 0.000 1.587 12 T CA 0.291 62.515 62.100 0.207 0.000 1.066 12 T CB 0.936 69.892 68.868 0.147 0.000 1.414 12 T HN 0.996 nan 8.240 nan 0.000 0.488 13 G N 2.253 111.262 108.800 0.348 0.000 2.584 13 G HA2 -0.115 3.842 3.960 -0.004 0.000 0.229 13 G HA3 -0.115 3.842 3.960 -0.004 0.000 0.229 13 G C -0.883 174.309 174.900 0.487 0.000 1.320 13 G CA 0.029 45.347 45.100 0.363 0.000 0.891 13 G HN 1.033 nan 8.290 nan 0.000 0.573 14 W N 1.140 122.626 121.300 0.310 0.000 2.520 14 W HA 0.744 5.402 4.660 -0.003 0.000 0.323 14 W C -0.457 176.320 176.519 0.431 0.000 1.062 14 W CA -0.916 56.619 57.345 0.317 0.000 1.215 14 W CB 1.316 30.907 29.460 0.218 0.000 1.340 14 W HN 0.813 nan 8.180 nan 0.000 0.516 15 M N 8.274 127.645 119.600 -0.383 0.000 2.263 15 M HA 0.195 4.672 4.480 -0.004 0.000 0.295 15 M C -0.500 175.415 176.300 -0.641 0.000 1.028 15 M CA -0.329 54.858 55.300 -0.190 0.000 0.921 15 M CB 1.354 33.904 32.600 -0.082 0.000 1.601 15 M HN 0.628 nan 8.290 nan 0.000 0.440 16 N N 2.364 120.768 118.700 -0.495 0.000 2.677 16 N HA 0.289 5.026 4.740 -0.004 0.000 0.256 16 N C -1.018 174.022 175.510 -0.783 0.000 1.441 16 N CA -0.404 51.920 53.050 -1.209 0.000 0.902 16 N CB -0.417 37.428 38.487 -1.070 0.000 1.540 16 N HN 0.481 nan 8.380 nan 0.000 0.382 17 D N 2.806 122.902 120.400 -0.506 0.000 2.525 17 D HA 0.143 4.781 4.640 -0.004 0.000 0.235 17 D C -2.041 174.139 176.300 -0.200 0.000 1.137 17 D CA -0.278 53.554 54.000 -0.280 0.000 0.868 17 D CB -0.094 40.610 40.800 -0.161 0.000 1.180 17 D HN 0.304 nan 8.370 nan 0.000 0.465 18 P HA 0.091 nan 4.420 nan 0.000 0.271 18 P C -0.590 176.561 177.300 -0.249 0.000 1.216 18 P CA -0.257 62.738 63.100 -0.175 0.000 0.771 18 P CB 0.769 32.377 31.700 -0.152 0.000 0.864 19 N N 0.784 119.278 118.700 -0.342 0.000 2.262 19 N HA 0.420 5.158 4.740 -0.004 0.000 0.295 19 N C 0.562 175.896 175.510 -0.294 0.000 1.161 19 N CA -0.101 52.628 53.050 -0.536 0.000 0.767 19 N CB 1.545 39.200 38.487 -1.386 0.000 1.499 19 N HN 0.609 nan 8.380 nan 0.000 0.476 20 G N 0.483 109.183 108.800 -0.168 0.000 2.249 20 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.273 20 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.273 20 G C -0.260 174.802 174.900 0.270 0.000 1.036 20 G CA 0.041 45.224 45.100 0.138 0.000 0.824 20 G HN 0.455 nan 8.290 nan 0.000 0.504 21 L N -0.245 120.971 121.223 -0.010 0.000 2.500 21 L HA 0.557 4.894 4.340 -0.004 0.000 0.272 21 L C 0.759 177.651 176.870 0.036 0.000 1.149 21 L CA 0.142 54.794 54.840 -0.313 0.000 0.897 21 L CB 0.660 42.135 42.059 -0.974 0.000 1.178 21 L HN 0.368 nan 8.230 nan 0.000 0.473 22 I N 3.089 123.932 120.570 0.454 0.000 2.787 22 I HA 0.316 4.484 4.170 -0.004 0.000 0.294 22 I C -1.505 175.162 176.117 0.917 0.000 1.365 22 I CA -0.640 61.098 61.300 0.730 0.000 1.029 22 I CB 2.447 40.746 38.000 0.498 0.000 1.313 22 I HN 0.322 nan 8.210 nan 0.000 0.431 23 F N 8.009 128.350 119.950 0.651 0.000 2.390 23 F HA 0.511 5.035 4.527 -0.005 0.000 0.361 23 F C -1.416 174.612 175.800 0.380 0.000 1.124 23 F CA -0.220 57.966 58.000 0.310 0.000 1.149 23 F CB 0.663 39.680 39.000 0.029 0.000 1.160 23 F HN 0.507 nan 8.300 nan 0.000 0.501 24 W N 8.116 129.225 121.300 -0.320 0.000 3.042 24 W HA 0.381 5.038 4.660 -0.005 0.000 0.337 24 W C -0.600 175.702 176.519 -0.361 0.000 1.086 24 W CA -1.451 55.751 57.345 -0.238 0.000 1.236 24 W CB 0.990 30.373 29.460 -0.129 0.000 1.381 24 W HN 0.587 nan 8.180 nan 0.000 0.472 25 K N 4.768 124.658 120.400 -0.850 0.000 3.156 25 K HA -0.197 4.120 4.320 -0.004 0.000 0.266 25 K C 0.897 177.163 176.600 -0.555 0.000 0.966 25 K CA 1.421 57.235 56.287 -0.788 0.000 0.719 25 K CB -1.422 30.405 32.500 -1.121 0.000 1.333 25 K HN 1.390 nan 8.250 nan 0.000 0.468 26 G N -0.344 108.008 108.800 -0.748 0.000 2.162 26 G HA2 -0.339 3.619 3.960 -0.004 0.000 0.260 26 G HA3 -0.339 3.619 3.960 -0.004 0.000 0.260 26 G C -0.130 174.456 174.900 -0.523 0.000 0.976 26 G CA 0.966 45.713 45.100 -0.588 0.000 0.655 26 G HN 0.388 nan 8.290 nan 0.000 0.533 27 K N -0.942 119.096 120.400 -0.603 0.000 2.435 27 K HA 0.574 4.892 4.320 -0.004 0.000 0.251 27 K C -1.014 175.565 176.600 -0.036 0.000 0.954 27 K CA -1.023 55.165 56.287 -0.164 0.000 0.820 27 K CB 1.507 34.053 32.500 0.077 0.000 1.292 27 K HN 0.091 nan 8.250 nan 0.000 0.436 28 Y N 1.449 121.949 120.300 0.333 0.000 2.404 28 Y HA 0.172 4.720 4.550 -0.003 0.000 0.344 28 Y C 0.054 176.238 175.900 0.474 0.000 0.995 28 Y CA -0.386 58.009 58.100 0.492 0.000 1.201 28 Y CB 0.323 38.928 38.460 0.242 0.000 1.151 28 Y HN 0.415 nan 8.280 nan 0.000 0.517 29 H N 3.599 123.038 119.070 0.614 0.000 2.489 29 H HA 0.484 5.038 4.556 -0.004 0.000 0.322 29 H C -0.561 174.947 175.328 0.299 0.000 1.091 29 H CA -0.693 55.574 56.048 0.366 0.000 1.291 29 H CB 1.241 31.238 29.762 0.392 0.000 1.436 29 H HN 0.673 nan 8.280 nan 0.000 0.480 30 M N 4.276 123.860 119.600 -0.027 0.000 2.204 30 M HA 0.429 4.907 4.480 -0.004 0.000 0.293 30 M C -1.759 174.283 176.300 -0.430 0.000 0.994 30 M CA -0.468 54.701 55.300 -0.219 0.000 0.925 30 M CB 0.849 33.136 32.600 -0.521 0.000 1.577 30 M HN 0.367 nan 8.290 nan 0.000 0.439 31 F N 3.699 123.571 119.950 -0.131 0.000 2.461 31 F HA 0.777 5.302 4.527 -0.003 0.000 0.332 31 F C -0.591 175.025 175.800 -0.308 0.000 1.073 31 F CA -0.333 57.537 58.000 -0.217 0.000 1.017 31 F CB 1.257 40.123 39.000 -0.223 0.000 1.301 31 F HN 0.564 nan 8.300 nan 0.000 0.492 32 Y N -2.065 118.083 120.300 -0.253 0.000 2.558 32 Y HA 0.408 4.956 4.550 -0.003 0.000 0.333 32 Y C -1.281 174.485 175.900 -0.224 0.000 1.125 32 Y CA -1.696 56.223 58.100 -0.302 0.000 1.039 32 Y CB 0.626 38.963 38.460 -0.205 0.000 1.331 32 Y HN 0.371 nan 8.280 nan 0.000 0.456 33 Q N 2.534 122.294 119.800 -0.066 0.000 2.255 33 Q HA 0.098 4.435 4.340 -0.004 0.000 0.280 33 Q C -1.571 174.631 176.000 0.336 0.000 1.068 33 Q CA 0.555 56.412 55.803 0.091 0.000 0.911 33 Q CB 0.761 29.564 28.738 0.107 0.000 1.157 33 Q HN 0.742 nan 8.270 nan 0.000 0.380 34 Y N 2.959 123.345 120.300 0.144 0.000 2.433 34 Y HA 0.291 4.839 4.550 -0.004 0.000 0.337 34 Y C -1.157 174.836 175.900 0.154 0.000 1.026 34 Y CA -1.910 56.313 58.100 0.206 0.000 1.037 34 Y CB 1.510 40.010 38.460 0.066 0.000 1.245 34 Y HN 0.511 nan 8.280 nan 0.000 0.443 35 N N 7.749 126.488 118.700 0.064 0.000 2.569 35 N HA 0.409 5.147 4.740 -0.004 0.000 0.254 35 N C -2.362 172.901 175.510 -0.411 0.000 1.004 35 N CA -2.516 50.408 53.050 -0.210 0.000 0.904 35 N CB 1.959 40.415 38.487 -0.051 0.000 1.165 35 N HN 0.319 nan 8.380 nan 0.000 0.513 36 P HA -0.072 nan 4.420 nan 0.000 0.230 36 P C 0.676 177.918 177.300 -0.098 0.000 1.158 36 P CA 0.750 63.570 63.100 -0.466 0.000 0.769 36 P CB 0.565 32.030 31.700 -0.391 0.000 0.807 37 R N 0.578 121.029 120.500 -0.081 0.000 2.115 37 R HA 0.014 4.352 4.340 -0.004 0.000 0.226 37 R C 1.044 177.363 176.300 0.032 0.000 1.100 37 R CA 0.999 57.090 56.100 -0.014 0.000 0.980 37 R CB -0.201 30.084 30.300 -0.024 0.000 0.875 37 R HN 0.377 nan 8.270 nan 0.000 0.445 38 K N -1.201 119.237 120.400 0.064 0.000 2.642 38 K HA 0.219 4.536 4.320 -0.004 0.000 0.290 38 K C -2.921 173.792 176.600 0.189 0.000 1.006 38 K CA -1.511 54.837 56.287 0.102 0.000 0.869 38 K CB 1.866 34.405 32.500 0.065 0.000 1.499 38 K HN -0.308 nan 8.250 nan 0.000 0.403 39 P HA 0.167 nan 4.420 nan 0.000 0.226 39 P C -1.105 176.444 177.300 0.416 0.000 1.758 39 P CA 0.215 63.519 63.100 0.339 0.000 0.896 39 P CB 0.106 31.933 31.700 0.211 0.000 1.784 40 E N -0.583 119.778 120.200 0.269 0.000 2.383 40 E HA 0.156 4.503 4.350 -0.004 0.000 0.275 40 E C -1.074 175.323 176.600 -0.339 0.000 0.918 40 E CA -0.799 55.576 56.400 -0.042 0.000 0.764 40 E CB 1.365 31.046 29.700 -0.032 0.000 1.252 40 E HN 0.102 nan 8.360 nan 0.000 0.449 41 W N 1.530 122.171 121.300 -1.099 0.000 2.223 41 W HA 0.373 5.030 4.660 -0.005 0.000 0.334 41 W C 0.390 176.717 176.519 -0.320 0.000 1.334 41 W CA 1.563 58.367 57.345 -0.902 0.000 1.246 41 W CB 0.478 29.488 29.460 -0.750 0.000 1.184 41 W HN 0.576 nan 8.180 nan 0.000 0.563 42 G N 3.559 111.730 108.800 -1.049 0.000 2.368 42 G HA2 0.089 4.046 3.960 -0.004 0.000 0.303 42 G HA3 0.089 4.046 3.960 -0.004 0.000 0.303 42 G C -0.690 173.856 174.900 -0.590 0.000 1.590 42 G CA -0.650 43.959 45.100 -0.817 0.000 0.938 42 G HN 0.766 nan 8.290 nan 0.000 0.675 43 N N -0.641 117.816 118.700 -0.406 0.000 2.688 43 N HA -0.171 4.567 4.740 -0.004 0.000 0.258 43 N C 0.366 175.788 175.510 -0.146 0.000 1.016 43 N CA 0.635 53.579 53.050 -0.176 0.000 0.747 43 N CB -0.591 37.833 38.487 -0.105 0.000 0.895 43 N HN 0.591 nan 8.380 nan 0.000 0.543 44 I N 0.625 121.113 120.570 -0.137 0.000 2.471 44 I HA 0.105 4.273 4.170 -0.004 0.000 0.286 44 I C 1.110 177.283 176.117 0.094 0.000 1.079 44 I CA -0.276 61.006 61.300 -0.030 0.000 1.398 44 I CB 0.104 38.152 38.000 0.080 0.000 1.403 44 I HN 0.311 nan 8.210 nan 0.000 0.530 45 C N 5.853 125.195 119.300 0.069 0.000 2.505 45 C HA 0.479 4.937 4.460 -0.004 0.000 0.358 45 C C -0.285 174.839 174.990 0.222 0.000 1.226 45 C CA -0.711 58.326 59.018 0.032 0.000 1.900 45 C CB 1.539 29.173 27.740 -0.176 0.000 2.306 45 C HN 0.681 nan 8.230 nan 0.000 0.512 46 W N 1.687 122.847 121.300 -0.234 0.000 2.308 46 W HA 0.507 5.165 4.660 -0.003 0.000 0.311 46 W C 0.687 177.025 176.519 -0.302 0.000 1.088 46 W CA -0.390 56.810 57.345 -0.241 0.000 1.309 46 W CB 0.115 29.402 29.460 -0.287 0.000 1.229 46 W HN 0.928 nan 8.180 nan 0.000 0.427 47 G N 2.039 110.573 108.800 -0.442 0.000 2.667 47 G HA2 0.201 4.159 3.960 -0.004 0.000 0.250 47 G HA3 0.201 4.159 3.960 -0.004 0.000 0.250 47 G C -1.103 173.444 174.900 -0.588 0.000 1.212 47 G CA -0.221 44.367 45.100 -0.854 0.000 0.874 47 G HN 0.582 nan 8.290 nan 0.000 0.561 48 H N -0.570 118.303 119.070 -0.329 0.000 2.877 48 H HA 0.560 5.114 4.556 -0.003 0.000 0.347 48 H C -0.861 174.424 175.328 -0.071 0.000 1.042 48 H CA -0.293 55.592 56.048 -0.273 0.000 1.276 48 H CB 1.730 31.407 29.762 -0.142 0.000 1.681 48 H HN 0.767 nan 8.280 nan 0.000 0.521 49 A N 3.932 126.341 122.820 -0.684 0.000 2.527 49 A HA 0.704 5.021 4.320 -0.004 0.000 0.293 49 A C -1.454 175.858 177.584 -0.454 0.000 1.117 49 A CA -0.572 51.194 52.037 -0.453 0.000 0.723 49 A CB 2.144 20.808 19.000 -0.560 0.000 1.313 49 A HN 0.403 nan 8.150 nan 0.000 0.411 50 V N 0.424 120.288 119.914 -0.084 0.000 2.971 50 V HA 0.842 4.960 4.120 -0.004 0.000 0.309 50 V C -0.727 175.383 176.094 0.027 0.000 1.130 50 V CA 0.418 62.665 62.300 -0.090 0.000 0.964 50 V CB 2.431 34.041 31.823 -0.354 0.000 1.029 50 V HN 1.932 nan 8.190 nan 0.000 0.427 51 S N 2.495 118.106 115.700 -0.149 0.000 2.556 51 S HA 0.557 5.025 4.470 -0.004 0.000 0.271 51 S C -0.446 174.106 174.600 -0.081 0.000 1.135 51 S CA -0.632 57.366 58.200 -0.337 0.000 0.858 51 S CB 1.958 64.502 63.200 -1.092 0.000 1.114 51 S HN 0.636 nan 8.310 nan 0.000 0.468 52 D N 0.814 121.184 120.400 -0.050 0.000 2.347 52 D HA 0.102 4.740 4.640 -0.004 0.000 0.213 52 D C 0.366 176.778 176.300 0.186 0.000 0.985 52 D CA 1.052 55.098 54.000 0.076 0.000 0.879 52 D CB 0.004 40.813 40.800 0.016 0.000 0.919 52 D HN 0.801 nan 8.370 nan 0.000 0.526 53 D N -1.001 119.398 120.400 -0.000 0.000 2.615 53 D HA 0.038 4.675 4.640 -0.004 0.000 0.274 53 D C 1.035 177.066 176.300 -0.447 0.000 1.512 53 D CA -0.367 53.565 54.000 -0.115 0.000 0.803 53 D CB -0.565 40.191 40.800 -0.072 0.000 1.182 53 D HN 0.004 nan 8.370 nan 0.000 0.473 54 L N -0.687 120.092 121.223 -0.741 0.000 4.813 54 L HA -0.294 4.043 4.340 -0.004 0.000 0.434 54 L C 0.590 177.057 176.870 -0.671 0.000 1.106 54 L CA 0.816 55.157 54.840 -0.833 0.000 0.991 54 L CB -1.446 40.139 42.059 -0.790 0.000 2.005 54 L HN 0.201 nan 8.230 nan 0.000 0.817 55 V N -2.809 116.652 119.914 -0.756 0.000 3.103 55 V HA 0.118 4.236 4.120 -0.004 0.000 0.229 55 V C 1.014 176.624 176.094 -0.806 0.000 1.304 55 V CA 0.355 62.276 62.300 -0.633 0.000 1.298 55 V CB 0.238 31.736 31.823 -0.542 0.000 1.093 55 V HN 0.294 nan 8.190 nan 0.000 0.489 56 H N 0.076 118.799 119.070 -0.578 0.000 2.820 56 H HA 0.151 4.704 4.556 -0.006 0.000 0.248 56 H C -0.859 174.209 175.328 -0.433 0.000 1.714 56 H CA -0.677 55.109 56.048 -0.436 0.000 1.334 56 H CB -0.419 29.167 29.762 -0.293 0.000 1.693 56 H HN 0.397 nan 8.280 nan 0.000 0.548 57 W N 2.259 123.442 121.300 -0.195 0.000 2.218 57 W HA 0.296 4.953 4.660 -0.005 0.000 0.326 57 W C 0.627 177.072 176.519 -0.122 0.000 1.276 57 W CA -0.508 56.752 57.345 -0.141 0.000 1.210 57 W CB 0.842 30.285 29.460 -0.028 0.000 1.143 57 W HN 0.202 nan 8.180 nan 0.000 0.563 58 R N 1.600 122.220 120.500 0.199 0.000 2.561 58 R HA 0.279 4.617 4.340 -0.004 0.000 0.297 58 R C -0.995 175.393 176.300 0.147 0.000 0.969 58 R CA -1.235 54.958 56.100 0.154 0.000 0.879 58 R CB 1.408 31.774 30.300 0.109 0.000 1.178 58 R HN 0.530 nan 8.270 nan 0.000 0.445 59 H N 1.781 121.025 119.070 0.290 0.000 2.764 59 H HA 0.136 4.689 4.556 -0.004 0.000 0.341 59 H C -0.194 175.226 175.328 0.153 0.000 1.072 59 H CA 0.089 56.268 56.048 0.219 0.000 1.444 59 H CB 0.636 30.498 29.762 0.168 0.000 1.458 59 H HN -0.029 nan 8.280 nan 0.000 0.572 60 L N 4.112 125.501 121.223 0.276 0.000 2.279 60 L HA 0.422 4.760 4.340 -0.004 0.000 0.262 60 L C -1.991 175.049 176.870 0.282 0.000 1.019 60 L CA -2.824 52.180 54.840 0.273 0.000 0.823 60 L CB 0.855 43.136 42.059 0.369 0.000 1.358 60 L HN 0.559 nan 8.230 nan 0.000 0.432 61 P HA 0.076 nan 4.420 nan 0.000 0.267 61 P C -0.620 176.824 177.300 0.240 0.000 1.200 61 P CA -0.323 62.923 63.100 0.243 0.000 0.772 61 P CB 0.300 32.141 31.700 0.234 0.000 0.855 62 V N 2.337 122.366 119.914 0.192 0.000 2.644 62 V HA -0.023 4.094 4.120 -0.004 0.000 0.305 62 V C 1.460 177.574 176.094 0.033 0.000 1.053 62 V CA 1.368 63.706 62.300 0.064 0.000 1.186 62 V CB 0.134 31.913 31.823 -0.074 0.000 0.895 62 V HN 0.785 nan 8.190 nan 0.000 0.490 63 A N 5.962 128.760 122.820 -0.037 0.000 1.887 63 A HA 0.378 4.695 4.320 -0.004 0.000 0.212 63 A C 0.650 178.062 177.584 -0.287 0.000 1.198 63 A CA 0.608 52.553 52.037 -0.153 0.000 0.628 63 A CB 0.104 18.879 19.000 -0.375 0.000 0.847 63 A HN 0.621 nan 8.150 nan 0.000 0.449 64 L N -0.402 120.589 121.223 -0.387 0.000 2.385 64 L HA 0.551 4.888 4.340 -0.004 0.000 0.273 64 L C -1.595 175.046 176.870 -0.382 0.000 0.990 64 L CA -0.719 53.858 54.840 -0.438 0.000 0.821 64 L CB 1.781 43.339 42.059 -0.835 0.000 1.279 64 L HN 0.311 nan 8.230 nan 0.000 0.412 65 Y N 2.281 122.496 120.300 -0.143 0.000 2.485 65 Y HA 0.506 5.054 4.550 -0.004 0.000 0.345 65 Y C -1.997 173.889 175.900 -0.023 0.000 0.998 65 Y CA -2.104 55.966 58.100 -0.051 0.000 1.059 65 Y CB 1.738 40.180 38.460 -0.031 0.000 1.234 65 Y HN 0.383 nan 8.280 nan 0.000 0.461 66 P HA 0.071 nan 4.420 nan 0.000 0.274 66 P C -0.382 177.026 177.300 0.180 0.000 1.231 66 P CA -0.091 63.175 63.100 0.277 0.000 0.790 66 P CB 1.365 33.211 31.700 0.243 0.000 0.951 67 D N -0.018 120.473 120.400 0.153 0.000 2.269 67 D HA -0.033 4.605 4.640 -0.004 0.000 0.208 67 D C 0.574 176.870 176.300 -0.007 0.000 0.963 67 D CA 1.419 55.429 54.000 0.017 0.000 0.864 67 D CB 0.112 40.878 40.800 -0.056 0.000 0.936 67 D HN 0.607 nan 8.370 nan 0.000 0.505 68 D N -2.106 118.309 120.400 0.024 0.000 2.851 68 D HA 0.100 4.737 4.640 -0.004 0.000 0.339 68 D C 0.199 176.543 176.300 0.073 0.000 1.347 68 D CA -0.511 53.504 54.000 0.026 0.000 0.888 68 D CB 0.355 41.151 40.800 -0.006 0.000 1.431 68 D HN -0.349 nan 8.370 nan 0.000 0.509 69 E N -1.096 119.138 120.200 0.057 0.000 2.371 69 E HA 0.088 4.436 4.350 -0.004 0.000 0.194 69 E C 1.146 177.780 176.600 0.057 0.000 1.012 69 E CA 1.451 57.878 56.400 0.045 0.000 0.860 69 E CB -0.188 29.524 29.700 0.020 0.000 0.811 69 E HN 0.593 nan 8.360 nan 0.000 0.502 70 T N -2.221 112.393 114.554 0.099 0.000 3.145 70 T HA 0.206 4.554 4.350 -0.004 0.000 0.255 70 T C -0.026 174.635 174.700 -0.065 0.000 1.039 70 T CA -0.377 61.749 62.100 0.043 0.000 0.928 70 T CB -0.132 68.746 68.868 0.017 0.000 1.029 70 T HN -0.038 nan 8.240 nan 0.000 0.554 71 H N -0.041 118.961 119.070 -0.114 0.000 2.797 71 H HA 0.808 5.362 4.556 -0.004 0.000 0.362 71 H C 0.230 175.494 175.328 -0.107 0.000 1.183 71 H CA -0.439 55.457 56.048 -0.252 0.000 1.197 71 H CB 1.786 31.298 29.762 -0.417 0.000 1.835 71 H HN 0.377 nan 8.280 nan 0.000 0.567 72 G N -0.395 108.363 108.800 -0.069 0.000 2.667 72 G HA2 0.462 4.420 3.960 -0.004 0.000 0.298 72 G HA3 0.462 4.420 3.960 -0.004 0.000 0.298 72 G C -1.440 173.524 174.900 0.107 0.000 1.377 72 G CA -0.699 44.443 45.100 0.070 0.000 0.964 72 G HN 0.488 nan 8.290 nan 0.000 0.493 73 V N 3.087 123.188 119.914 0.310 0.000 2.322 73 V HA 0.313 4.430 4.120 -0.004 0.000 0.258 73 V C -0.033 176.441 176.094 0.633 0.000 1.074 73 V CA -0.649 61.867 62.300 0.360 0.000 0.909 73 V CB -0.642 31.178 31.823 -0.004 0.000 1.090 73 V HN 0.469 nan 8.190 nan 0.000 0.486 74 F N 1.454 121.645 119.950 0.402 0.000 2.239 74 F HA 0.389 4.913 4.527 -0.004 0.000 0.288 74 F C 1.429 177.526 175.800 0.496 0.000 1.225 74 F CA -0.969 57.252 58.000 0.369 0.000 1.162 74 F CB 0.356 39.508 39.000 0.254 0.000 1.484 74 F HN 0.328 nan 8.300 nan 0.000 0.512 75 S N -0.858 115.130 115.700 0.480 0.000 2.600 75 S HA 0.589 5.057 4.470 -0.004 0.000 0.265 75 S C 0.354 175.198 174.600 0.406 0.000 1.325 75 S CA 0.235 58.613 58.200 0.296 0.000 1.002 75 S CB 0.959 64.208 63.200 0.081 0.000 0.921 75 S HN 0.946 nan 8.310 nan 0.000 0.554 76 G N 0.232 109.231 108.800 0.333 0.000 2.340 76 G HA2 0.530 4.488 3.960 -0.004 0.000 0.299 76 G HA3 0.530 4.488 3.960 -0.004 0.000 0.299 76 G C -1.164 173.886 174.900 0.250 0.000 1.291 76 G CA -0.172 45.149 45.100 0.369 0.000 0.841 76 G HN 0.972 nan 8.290 nan 0.000 0.500 77 S N -1.467 114.385 115.700 0.253 0.000 2.745 77 S HA 0.954 5.422 4.470 -0.004 0.000 0.306 77 S C -0.298 174.391 174.600 0.148 0.000 1.137 77 S CA 0.013 58.305 58.200 0.153 0.000 0.900 77 S CB 1.767 65.037 63.200 0.116 0.000 1.176 77 S HN 2.345 nan 8.310 nan 0.000 0.520 78 A N -0.044 122.835 122.820 0.098 0.000 2.435 78 A HA 0.889 5.207 4.320 -0.004 0.000 0.304 78 A C -1.115 176.372 177.584 -0.162 0.000 1.064 78 A CA -0.819 51.226 52.037 0.012 0.000 0.727 78 A CB 1.679 20.736 19.000 0.095 0.000 1.284 78 A HN 1.037 nan 8.150 nan 0.000 0.415 79 V N 0.434 120.134 119.914 -0.356 0.000 3.130 79 V HA 0.538 4.656 4.120 -0.004 0.000 0.310 79 V C -0.741 175.065 176.094 -0.481 0.000 1.158 79 V CA -0.554 61.223 62.300 -0.872 0.000 1.029 79 V CB 2.237 33.649 31.823 -0.684 0.000 1.057 79 V HN 1.022 nan 8.190 nan 0.000 0.436 80 E N 2.919 122.877 120.200 -0.403 0.000 2.158 80 E HA 0.576 4.924 4.350 -0.004 0.000 0.271 80 E C -1.068 175.719 176.600 0.310 0.000 0.911 80 E CA -0.602 55.903 56.400 0.174 0.000 0.767 80 E CB 1.434 31.418 29.700 0.474 0.000 1.120 80 E HN 0.559 nan 8.360 nan 0.000 0.405 81 K N 3.880 124.484 120.400 0.340 0.000 2.482 81 K HA 0.180 4.497 4.320 -0.004 0.000 0.251 81 K C -1.090 175.725 176.600 0.358 0.000 0.936 81 K CA -0.507 55.957 56.287 0.294 0.000 0.791 81 K CB 1.058 33.488 32.500 -0.117 0.000 1.213 81 K HN 0.580 nan 8.250 nan 0.000 0.428 82 D N 2.991 123.556 120.400 0.275 0.000 2.811 82 D HA -0.209 4.428 4.640 -0.004 0.000 0.231 82 D C 0.675 177.120 176.300 0.241 0.000 1.157 82 D CA 1.777 55.917 54.000 0.233 0.000 0.716 82 D CB -1.137 39.803 40.800 0.232 0.000 1.077 82 D HN 1.093 nan 8.370 nan 0.000 0.428 83 G N -0.731 108.233 108.800 0.273 0.000 2.234 83 G HA2 -0.382 3.575 3.960 -0.004 0.000 0.260 83 G HA3 -0.382 3.575 3.960 -0.004 0.000 0.260 83 G C 0.371 175.540 174.900 0.447 0.000 0.987 83 G CA 0.997 46.267 45.100 0.283 0.000 0.625 83 G HN 0.517 nan 8.290 nan 0.000 0.532 84 K N -0.044 120.585 120.400 0.382 0.000 2.095 84 K HA 0.680 4.998 4.320 -0.004 0.000 0.252 84 K C 0.272 176.887 176.600 0.024 0.000 0.977 84 K CA -0.770 55.645 56.287 0.213 0.000 0.900 84 K CB 1.405 33.873 32.500 -0.053 0.000 1.060 84 K HN 0.190 nan 8.250 nan 0.000 0.449 85 M N 2.776 122.065 119.600 -0.519 0.000 2.144 85 M HA 0.302 4.780 4.480 -0.004 0.000 0.356 85 M C -1.594 174.389 176.300 -0.528 0.000 1.217 85 M CA -0.329 54.557 55.300 -0.691 0.000 1.087 85 M CB 0.290 32.182 32.600 -1.179 0.000 1.609 85 M HN 0.423 nan 8.290 nan 0.000 0.467 86 F N 5.273 125.049 119.950 -0.291 0.000 2.482 86 F HA 0.520 5.044 4.527 -0.004 0.000 0.331 86 F C -0.662 175.006 175.800 -0.220 0.000 1.115 86 F CA -0.621 57.242 58.000 -0.228 0.000 0.955 86 F CB 1.449 40.275 39.000 -0.291 0.000 1.136 86 F HN 0.394 nan 8.300 nan 0.000 0.452 87 L N 4.270 125.470 121.223 -0.039 0.000 2.307 87 L HA 0.716 5.054 4.340 -0.004 0.000 0.284 87 L C -0.920 175.955 176.870 0.008 0.000 1.023 87 L CA -1.022 53.757 54.840 -0.101 0.000 0.810 87 L CB 1.612 43.414 42.059 -0.429 0.000 1.231 87 L HN 0.265 nan 8.230 nan 0.000 0.423 88 V N 3.670 123.610 119.914 0.044 0.000 2.444 88 V HA 0.510 4.628 4.120 -0.004 0.000 0.294 88 V C -0.858 175.275 176.094 0.065 0.000 1.022 88 V CA -0.660 61.619 62.300 -0.035 0.000 0.850 88 V CB 1.135 32.888 31.823 -0.116 0.000 0.992 88 V HN 0.664 nan 8.190 nan 0.000 0.426 89 Y N 1.051 121.274 120.300 -0.128 0.000 2.615 89 Y HA 0.786 5.333 4.550 -0.004 0.000 0.341 89 Y C -0.216 175.674 175.900 -0.016 0.000 1.089 89 Y CA -1.300 56.791 58.100 -0.015 0.000 1.049 89 Y CB 1.263 39.616 38.460 -0.178 0.000 1.296 89 Y HN 0.332 nan 8.280 nan 0.000 0.470 90 T N 2.405 117.088 114.554 0.214 0.000 2.817 90 T HA 0.194 4.542 4.350 -0.004 0.000 0.293 90 T C -1.532 173.366 174.700 0.330 0.000 0.964 90 T CA -0.032 62.157 62.100 0.149 0.000 1.085 90 T CB -0.034 68.964 68.868 0.217 0.000 0.921 90 T HN 0.543 nan 8.240 nan 0.000 0.502 91 Y N 3.897 124.215 120.300 0.030 0.000 2.328 91 Y HA 0.476 5.023 4.550 -0.004 0.000 0.337 91 Y C -0.876 175.004 175.900 -0.034 0.000 1.008 91 Y CA -1.984 56.156 58.100 0.067 0.000 1.129 91 Y CB 0.590 39.091 38.460 0.068 0.000 1.185 91 Y HN 0.669 nan 8.280 nan 0.000 0.476 92 Y N 6.800 126.668 120.300 -0.719 0.000 2.377 92 Y HA 0.587 5.135 4.550 -0.004 0.000 0.339 92 Y C -0.863 174.516 175.900 -0.868 0.000 1.011 92 Y CA -0.997 56.599 58.100 -0.840 0.000 1.093 92 Y CB 0.875 38.369 38.460 -1.611 0.000 1.201 92 Y HN 0.673 nan 8.280 nan 0.000 0.455 93 R N 5.013 124.638 120.500 -1.460 0.000 2.437 93 R HA 0.269 4.607 4.340 -0.004 0.000 0.310 93 R C -1.177 174.285 176.300 -1.396 0.000 0.955 93 R CA -0.718 54.481 56.100 -1.503 0.000 0.851 93 R CB 0.839 30.502 30.300 -1.062 0.000 1.161 93 R HN 0.763 nan 8.270 nan 0.000 0.446 94 D N 4.753 124.625 120.400 -0.881 0.000 2.390 94 D HA 0.068 4.705 4.640 -0.004 0.000 0.236 94 D C -2.223 173.907 176.300 -0.284 0.000 1.189 94 D CA -0.950 52.824 54.000 -0.377 0.000 0.887 94 D CB 0.886 41.605 40.800 -0.135 0.000 1.198 94 D HN 0.357 nan 8.370 nan 0.000 0.444 95 P HA 0.141 nan 4.420 nan 0.000 0.280 95 P C -0.496 176.773 177.300 -0.052 0.000 1.300 95 P CA -0.273 62.772 63.100 -0.092 0.000 0.785 95 P CB 0.466 32.137 31.700 -0.048 0.000 0.874 96 T N -1.343 113.184 114.554 -0.043 0.000 2.907 96 T HA 0.283 4.630 4.350 -0.004 0.000 0.290 96 T C 0.319 175.060 174.700 0.068 0.000 1.066 96 T CA -0.795 61.314 62.100 0.015 0.000 1.012 96 T CB 0.412 69.284 68.868 0.007 0.000 1.184 96 T HN 0.455 nan 8.240 nan 0.000 0.522 97 H N 2.231 121.284 119.070 -0.028 0.000 1.730 97 H HA -0.260 4.293 4.556 -0.004 0.000 0.337 97 H C 0.823 176.136 175.328 -0.025 0.000 0.840 97 H CA 1.406 57.441 56.048 -0.022 0.000 1.105 97 H CB -0.866 28.885 29.762 -0.017 0.000 1.547 97 H HN 0.818 nan 8.280 nan 0.000 0.298 98 N N 0.378 119.058 118.700 -0.033 0.000 2.901 98 N HA -0.169 4.568 4.740 -0.004 0.000 0.248 98 N C -1.017 174.477 175.510 -0.026 0.000 1.044 98 N CA 1.289 54.310 53.050 -0.049 0.000 0.847 98 N CB -0.320 38.123 38.487 -0.074 0.000 1.127 98 N HN 0.576 nan 8.380 nan 0.000 0.562 99 K N -0.034 120.355 120.400 -0.018 0.000 2.443 99 K HA 0.506 4.824 4.320 -0.004 0.000 0.252 99 K C 0.429 176.995 176.600 -0.058 0.000 0.933 99 K CA -0.230 56.038 56.287 -0.032 0.000 0.792 99 K CB 1.708 34.196 32.500 -0.020 0.000 1.185 99 K HN 0.133 nan 8.250 nan 0.000 0.425 100 G N 1.049 109.808 108.800 -0.068 0.000 2.653 100 G HA2 0.033 3.991 3.960 -0.004 0.000 0.265 100 G HA3 0.033 3.991 3.960 -0.004 0.000 0.265 100 G C -0.514 174.306 174.900 -0.134 0.000 1.237 100 G CA -0.242 44.805 45.100 -0.089 0.000 0.946 100 G HN 0.718 nan 8.290 nan 0.000 0.522 101 E N -0.777 119.337 120.200 -0.143 0.000 2.373 101 E HA 0.396 4.744 4.350 -0.004 0.000 0.267 101 E C -0.369 176.122 176.600 -0.181 0.000 1.032 101 E CA -0.248 56.029 56.400 -0.205 0.000 0.889 101 E CB 0.657 30.301 29.700 -0.094 0.000 0.984 101 E HN 0.324 nan 8.360 nan 0.000 0.425 102 K N 2.868 123.097 120.400 -0.284 0.000 2.513 102 K HA 0.263 4.581 4.320 -0.004 0.000 0.251 102 K C -1.605 174.908 176.600 -0.146 0.000 0.939 102 K CA -0.541 55.648 56.287 -0.163 0.000 0.793 102 K CB 1.735 34.138 32.500 -0.162 0.000 1.241 102 K HN 0.571 nan 8.250 nan 0.000 0.431 103 E N 1.850 122.086 120.200 0.059 0.000 2.218 103 E HA 0.263 4.610 4.350 -0.004 0.000 0.263 103 E C -1.128 175.585 176.600 0.189 0.000 0.879 103 E CA -0.733 55.750 56.400 0.138 0.000 0.762 103 E CB 2.111 31.979 29.700 0.280 0.000 1.166 103 E HN 0.665 nan 8.360 nan 0.000 0.415 104 T N 0.074 114.686 114.554 0.097 0.000 2.930 104 T HA 0.441 4.788 4.350 -0.004 0.000 0.290 104 T C -0.501 174.146 174.700 -0.088 0.000 1.052 104 T CA -1.171 60.965 62.100 0.060 0.000 1.017 104 T CB 1.589 70.497 68.868 0.068 0.000 1.137 104 T HN 0.112 nan 8.240 nan 0.000 0.511 105 Q N 0.442 120.119 119.800 -0.204 0.000 2.293 105 Q HA 0.600 4.938 4.340 -0.004 0.000 0.261 105 Q C -0.746 175.036 176.000 -0.363 0.000 0.960 105 Q CA -0.482 55.105 55.803 -0.360 0.000 0.882 105 Q CB 1.427 29.857 28.738 -0.514 0.000 1.275 105 Q HN 0.835 nan 8.270 nan 0.000 0.445 106 C N 0.959 119.902 119.300 -0.595 0.000 2.971 106 C HA 0.850 5.308 4.460 -0.004 0.000 0.310 106 C C -0.101 174.488 174.990 -0.670 0.000 1.285 106 C CA -0.644 57.994 59.018 -0.634 0.000 1.593 106 C CB 2.299 29.561 27.740 -0.797 0.000 2.076 106 C HN 0.624 nan 8.230 nan 0.000 0.472 107 V N 1.345 121.116 119.914 -0.237 0.000 2.735 107 V HA 0.773 4.890 4.120 -0.004 0.000 0.310 107 V C -0.592 175.610 176.094 0.181 0.000 1.061 107 V CA -0.402 61.907 62.300 0.015 0.000 0.913 107 V CB 1.855 33.766 31.823 0.145 0.000 1.005 107 V HN 0.698 nan 8.190 nan 0.000 0.428 108 V N 4.571 124.597 119.914 0.186 0.000 2.962 108 V HA 0.661 4.779 4.120 -0.004 0.000 0.313 108 V C -0.504 175.588 176.094 -0.003 0.000 1.099 108 V CA -0.595 61.765 62.300 0.099 0.000 0.971 108 V CB 2.238 34.057 31.823 -0.007 0.000 1.028 108 V HN 0.825 nan 8.190 nan 0.000 0.430 109 M N 2.831 122.353 119.600 -0.129 0.000 2.591 109 M HA 0.696 5.174 4.480 -0.004 0.000 0.306 109 M C -1.224 174.829 176.300 -0.411 0.000 1.190 109 M CA -0.170 54.830 55.300 -0.501 0.000 0.889 109 M CB 2.013 34.252 32.600 -0.603 0.000 1.728 109 M HN 0.711 nan 8.290 nan 0.000 0.458 110 S N 1.905 117.259 115.700 -0.577 0.000 2.575 110 S HA 0.448 4.915 4.470 -0.004 0.000 0.278 110 S C 0.065 174.403 174.600 -0.436 0.000 1.139 110 S CA -0.467 57.368 58.200 -0.607 0.000 0.954 110 S CB 1.361 63.925 63.200 -1.061 0.000 1.054 110 S HN 0.795 nan 8.310 nan 0.000 0.483 111 E N 2.495 122.548 120.200 -0.245 0.000 2.318 111 E HA -0.023 4.325 4.350 -0.004 0.000 0.193 111 E C 0.616 177.311 176.600 0.159 0.000 0.998 111 E CA 0.498 56.885 56.400 -0.022 0.000 0.859 111 E CB 0.057 29.747 29.700 -0.017 0.000 0.812 111 E HN 0.748 nan 8.360 nan 0.000 0.492 112 N N -0.824 117.900 118.700 0.040 0.000 2.159 112 N HA 0.082 4.819 4.740 -0.004 0.000 0.217 112 N C 1.138 176.801 175.510 0.255 0.000 1.223 112 N CA 0.614 53.786 53.050 0.203 0.000 0.896 112 N CB 0.932 39.460 38.487 0.067 0.000 1.064 112 N HN 0.110 nan 8.380 nan 0.000 0.518 113 G N -0.047 108.672 108.800 -0.135 0.000 2.159 113 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.256 113 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.256 113 G C 0.252 175.129 174.900 -0.037 0.000 0.977 113 G CA 0.659 45.691 45.100 -0.114 0.000 0.652 113 G HN 0.305 nan 8.290 nan 0.000 0.531 114 L N -0.144 120.946 121.223 -0.222 0.000 2.758 114 L HA 0.416 4.754 4.340 -0.004 0.000 0.234 114 L C 0.058 176.834 176.870 -0.156 0.000 1.049 114 L CA 0.660 55.478 54.840 -0.037 0.000 0.908 114 L CB 0.316 42.415 42.059 0.067 0.000 1.362 114 L HN 0.156 nan 8.230 nan 0.000 0.499 115 D N -0.170 119.997 120.400 -0.389 0.000 2.308 115 D HA 0.422 5.059 4.640 -0.004 0.000 0.242 115 D C -1.038 174.932 176.300 -0.549 0.000 1.059 115 D CA -0.014 53.827 54.000 -0.265 0.000 0.830 115 D CB 1.459 42.172 40.800 -0.146 0.000 1.161 115 D HN -0.186 nan 8.370 nan 0.000 0.494 116 F N 1.083 120.977 119.950 -0.092 0.000 2.449 116 F HA 0.297 4.821 4.527 -0.004 0.000 0.342 116 F C 0.387 176.112 175.800 -0.124 0.000 1.127 116 F CA -1.127 56.785 58.000 -0.147 0.000 0.975 116 F CB 1.807 40.695 39.000 -0.188 0.000 1.146 116 F HN 0.039 nan 8.300 nan 0.000 0.444 117 V N 0.480 120.391 119.914 -0.006 0.000 2.555 117 V HA 0.585 4.702 4.120 -0.004 0.000 0.302 117 V C -0.373 175.723 176.094 0.003 0.000 1.038 117 V CA -1.327 60.963 62.300 -0.017 0.000 0.887 117 V CB 1.538 33.334 31.823 -0.045 0.000 0.991 117 V HN 0.654 nan 8.190 nan 0.000 0.434 118 K N 3.208 123.605 120.400 -0.004 0.000 2.401 118 K HA 0.224 4.542 4.320 -0.004 0.000 0.278 118 K C -0.593 176.039 176.600 0.053 0.000 1.018 118 K CA -0.235 56.061 56.287 0.014 0.000 0.981 118 K CB 0.459 32.931 32.500 -0.047 0.000 0.933 118 K HN 0.809 nan 8.250 nan 0.000 0.477 119 Y N 3.238 123.520 120.300 -0.030 0.000 2.544 119 Y HA -0.088 4.460 4.550 -0.004 0.000 0.330 119 Y C 0.752 176.586 175.900 -0.111 0.000 1.136 119 Y CA -0.034 58.025 58.100 -0.068 0.000 1.417 119 Y CB 0.357 38.811 38.460 -0.010 0.000 1.229 119 Y HN 0.674 nan 8.280 nan 0.000 0.532 120 D N 3.643 123.661 120.400 -0.636 0.000 2.218 120 D HA -0.114 4.524 4.640 -0.004 0.000 0.204 120 D C 1.780 177.647 176.300 -0.722 0.000 0.976 120 D CA 1.651 55.311 54.000 -0.567 0.000 0.853 120 D CB -0.172 40.363 40.800 -0.441 0.000 0.939 120 D HN 0.872 nan 8.370 nan 0.000 0.481 121 G N 0.142 108.083 108.800 -1.432 0.000 3.088 121 G HA2 -0.079 3.878 3.960 -0.004 0.000 0.212 121 G HA3 -0.079 3.878 3.960 -0.004 0.000 0.212 121 G C 0.641 175.335 174.900 -0.343 0.000 1.173 121 G CA -0.353 44.246 45.100 -0.835 0.000 0.779 121 G HN 0.060 nan 8.290 nan 0.000 0.540 122 N N 2.038 120.583 118.700 -0.258 0.000 2.395 122 N HA 0.154 4.892 4.740 -0.004 0.000 0.246 122 N C -1.987 173.480 175.510 -0.073 0.000 1.246 122 N CA -0.657 52.361 53.050 -0.052 0.000 0.879 122 N CB 0.940 39.378 38.487 -0.081 0.000 1.098 122 N HN 0.153 nan 8.380 nan 0.000 0.444 123 P HA 0.106 nan 4.420 nan 0.000 0.277 123 P C 0.643 177.962 177.300 0.031 0.000 1.240 123 P CA -0.385 62.701 63.100 -0.024 0.000 0.798 123 P CB 1.134 32.823 31.700 -0.019 0.000 0.979 124 V N 1.855 121.791 119.914 0.038 0.000 2.591 124 V HA -0.004 4.114 4.120 -0.004 0.000 0.249 124 V C 1.132 177.267 176.094 0.069 0.000 1.053 124 V CA 1.236 63.611 62.300 0.124 0.000 1.068 124 V CB -0.252 31.660 31.823 0.147 0.000 0.689 124 V HN 0.439 nan 8.190 nan 0.000 0.462 125 I N -0.338 120.188 120.570 -0.074 0.000 2.468 125 I HA 0.213 4.381 4.170 -0.004 0.000 0.285 125 I C 0.867 177.000 176.117 0.027 0.000 1.039 125 I CA 0.018 61.283 61.300 -0.058 0.000 1.074 125 I CB 1.987 39.806 38.000 -0.302 0.000 1.228 125 I HN 0.066 nan 8.210 nan 0.000 0.436 126 S N 5.012 120.757 115.700 0.076 0.000 2.503 126 S HA 0.185 4.652 4.470 -0.004 0.000 0.217 126 S C 0.435 175.094 174.600 0.098 0.000 0.999 126 S CA 0.103 58.349 58.200 0.076 0.000 0.914 126 S CB 0.148 63.379 63.200 0.052 0.000 0.782 126 S HN 0.724 nan 8.310 nan 0.000 0.520 127 K N 0.046 120.506 120.400 0.101 0.000 2.556 127 K HA 0.612 4.930 4.320 -0.004 0.000 0.274 127 K C -3.577 172.874 176.600 -0.248 0.000 0.966 127 K CA -2.116 54.155 56.287 -0.027 0.000 0.865 127 K CB 0.738 33.210 32.500 -0.048 0.000 1.444 127 K HN -0.124 nan 8.250 nan 0.000 0.433 128 P HA 0.164 nan 4.420 nan 0.000 0.274 128 P C -1.957 175.051 177.300 -0.486 0.000 1.256 128 P CA -1.212 61.242 63.100 -1.077 0.000 0.795 128 P CB 0.074 31.107 31.700 -1.111 0.000 1.038 129 P HA 0.043 nan 4.420 nan 0.000 0.224 129 P C -0.045 177.075 177.300 -0.300 0.000 1.157 129 P CA 1.247 64.039 63.100 -0.512 0.000 0.799 129 P CB 0.708 31.684 31.700 -1.206 0.000 0.809 130 E N -0.721 119.321 120.200 -0.264 0.000 2.393 130 E HA 0.296 4.643 4.350 -0.004 0.000 0.273 130 E C -0.458 176.039 176.600 -0.172 0.000 0.918 130 E CA -0.912 55.391 56.400 -0.162 0.000 0.773 130 E CB 1.578 31.213 29.700 -0.109 0.000 1.275 130 E HN -0.125 nan 8.360 nan 0.000 0.451 131 E N -0.027 120.099 120.200 -0.122 0.000 2.392 131 E HA 0.210 4.558 4.350 -0.004 0.000 0.259 131 E C 0.695 177.201 176.600 -0.157 0.000 1.108 131 E CA 0.694 57.023 56.400 -0.119 0.000 0.916 131 E CB 1.006 30.666 29.700 -0.068 0.000 0.989 131 E HN 0.808 nan 8.360 nan 0.000 0.432 132 G N 1.963 110.643 108.800 -0.200 0.000 2.160 132 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.251 132 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.251 132 G C 0.299 174.889 174.900 -0.516 0.000 1.008 132 G CA 0.837 45.759 45.100 -0.298 0.000 0.724 132 G HN 0.560 nan 8.290 nan 0.000 0.514 133 T N -0.790 113.421 114.554 -0.573 0.000 2.771 133 T HA 0.710 5.058 4.350 -0.004 0.000 0.291 133 T C -0.002 174.297 174.700 -0.668 0.000 0.954 133 T CA -0.589 61.232 62.100 -0.464 0.000 1.045 133 T CB 2.091 70.769 68.868 -0.318 0.000 0.917 133 T HN 0.375 nan 8.240 nan 0.000 0.484 134 H N 1.423 120.509 119.070 0.028 0.000 3.043 134 H HA 0.689 5.242 4.556 -0.004 0.000 0.302 134 H C 0.920 176.330 175.328 0.137 0.000 1.506 134 H CA -0.817 55.274 56.048 0.073 0.000 1.282 134 H CB 0.900 30.692 29.762 0.051 0.000 1.914 134 H HN 0.883 nan 8.280 nan 0.000 0.625 135 A N 0.311 123.307 122.820 0.295 0.000 2.822 135 A HA -0.262 4.056 4.320 -0.004 0.000 0.287 135 A C -0.093 177.662 177.584 0.285 0.000 1.479 135 A CA 0.759 52.937 52.037 0.234 0.000 0.779 135 A CB -2.643 16.453 19.000 0.159 0.000 1.022 135 A HN 0.413 nan 8.150 nan 0.000 0.532 136 F N 1.756 121.788 119.950 0.138 0.000 2.679 136 F HA 0.478 5.002 4.527 -0.004 0.000 0.351 136 F C 0.919 176.786 175.800 0.112 0.000 1.279 136 F CA 0.354 58.417 58.000 0.105 0.000 1.227 136 F CB -0.417 38.633 39.000 0.085 0.000 1.623 136 F HN 0.630 nan 8.300 nan 0.000 0.666 137 R N 2.064 122.561 120.500 -0.006 0.000 2.734 137 R HA 0.481 4.819 4.340 -0.004 0.000 0.271 137 R C -1.646 174.647 176.300 -0.010 0.000 1.021 137 R CA -0.810 55.282 56.100 -0.013 0.000 0.893 137 R CB 1.185 31.594 30.300 0.182 0.000 1.244 137 R HN 0.193 nan 8.270 nan 0.000 0.464 138 D N 0.219 120.630 120.400 0.018 0.000 3.114 138 D HA -0.056 4.582 4.640 -0.004 0.000 0.253 138 D C -2.544 173.751 176.300 -0.009 0.000 1.046 138 D CA 0.251 54.279 54.000 0.047 0.000 0.897 138 D CB -0.657 40.176 40.800 0.055 0.000 1.018 138 D HN 0.518 nan 8.370 nan 0.000 0.425 139 P HA 0.109 nan 4.420 nan 0.000 0.276 139 P C -0.077 177.208 177.300 -0.026 0.000 1.264 139 P CA -0.086 62.942 63.100 -0.120 0.000 0.769 139 P CB 0.895 32.435 31.700 -0.267 0.000 0.840 140 K N 3.899 124.307 120.400 0.013 0.000 2.316 140 K HA 0.346 4.663 4.320 -0.004 0.000 0.267 140 K C -1.028 175.642 176.600 0.116 0.000 1.025 140 K CA -0.805 55.527 56.287 0.076 0.000 0.896 140 K CB 1.066 33.620 32.500 0.091 0.000 1.124 140 K HN 0.196 nan 8.250 nan 0.000 0.451 141 V N 5.975 125.981 119.914 0.154 0.000 2.398 141 V HA 0.421 4.539 4.120 -0.004 0.000 0.286 141 V C 0.314 176.656 176.094 0.413 0.000 1.026 141 V CA -0.897 61.554 62.300 0.251 0.000 0.868 141 V CB 1.470 33.396 31.823 0.171 0.000 0.982 141 V HN 0.860 nan 8.190 nan 0.000 0.443 142 N N 3.874 122.863 118.700 0.482 0.000 2.761 142 N HA 0.567 5.304 4.740 -0.004 0.000 0.283 142 N C -0.997 174.824 175.510 0.517 0.000 1.377 142 N CA -1.103 52.279 53.050 0.554 0.000 0.791 142 N CB 2.537 41.223 38.487 0.332 0.000 1.540 142 N HN 0.407 nan 8.380 nan 0.000 0.539 143 R N -0.058 120.633 120.500 0.317 0.000 2.338 143 R HA 0.537 4.875 4.340 -0.004 0.000 0.317 143 R C -1.442 174.838 176.300 -0.033 0.000 0.968 143 R CA -0.289 55.791 56.100 -0.034 0.000 0.849 143 R CB 0.608 30.815 30.300 -0.155 0.000 1.128 143 R HN 0.683 nan 8.270 nan 0.000 0.448 144 S N 3.293 118.953 115.700 -0.067 0.000 2.543 144 S HA 0.319 4.787 4.470 -0.004 0.000 0.271 144 S C -1.291 173.273 174.600 -0.060 0.000 1.148 144 S CA -0.669 57.510 58.200 -0.036 0.000 0.914 144 S CB 0.642 63.856 63.200 0.024 0.000 1.096 144 S HN 0.786 nan 8.310 nan 0.000 0.471 145 N N 2.224 120.891 118.700 -0.055 0.000 2.727 145 N HA -0.178 4.559 4.740 -0.004 0.000 0.249 145 N C 0.712 176.175 175.510 -0.078 0.000 1.048 145 N CA 1.798 54.817 53.050 -0.052 0.000 0.714 145 N CB -1.652 36.819 38.487 -0.026 0.000 0.959 145 N HN 1.653 nan 8.380 nan 0.000 0.544 146 G N -0.940 107.788 108.800 -0.120 0.000 2.179 146 G HA2 -0.326 3.631 3.960 -0.004 0.000 0.257 146 G HA3 -0.326 3.631 3.960 -0.004 0.000 0.257 146 G C -0.117 174.666 174.900 -0.196 0.000 1.010 146 G CA 1.056 46.066 45.100 -0.151 0.000 0.736 146 G HN 1.011 nan 8.290 nan 0.000 0.513 147 E N -1.506 118.555 120.200 -0.231 0.000 2.449 147 E HA 0.601 4.949 4.350 -0.004 0.000 0.278 147 E C -0.911 175.505 176.600 -0.307 0.000 0.992 147 E CA -1.684 54.575 56.400 -0.235 0.000 0.807 147 E CB 0.939 30.593 29.700 -0.077 0.000 1.350 147 E HN 0.203 nan 8.360 nan 0.000 0.462 148 W N 0.942 122.216 121.300 -0.043 0.000 2.376 148 W HA 0.509 5.166 4.660 -0.005 0.000 0.322 148 W C 0.494 177.105 176.519 0.154 0.000 1.160 148 W CA -0.665 56.699 57.345 0.031 0.000 1.218 148 W CB 1.306 30.714 29.460 -0.087 0.000 1.205 148 W HN 0.241 nan 8.180 nan 0.000 0.559 149 R N 3.821 124.630 120.500 0.514 0.000 2.575 149 R HA 0.554 4.892 4.340 -0.004 0.000 0.293 149 R C -1.212 175.352 176.300 0.440 0.000 0.983 149 R CA -0.857 55.503 56.100 0.432 0.000 0.887 149 R CB 1.691 32.150 30.300 0.265 0.000 1.184 149 R HN 0.719 nan 8.270 nan 0.000 0.445 150 M N 5.577 125.416 119.600 0.399 0.000 2.326 150 M HA 0.337 4.815 4.480 -0.004 0.000 0.306 150 M C -1.318 175.096 176.300 0.190 0.000 1.054 150 M CA -0.872 54.541 55.300 0.188 0.000 0.922 150 M CB 1.770 34.271 32.600 -0.165 0.000 1.632 150 M HN 0.428 nan 8.290 nan 0.000 0.436 151 V N 3.547 123.543 119.914 0.136 0.000 2.547 151 V HA 0.728 4.845 4.120 -0.004 0.000 0.299 151 V C -1.026 175.120 176.094 0.086 0.000 1.040 151 V CA -0.688 61.693 62.300 0.135 0.000 0.913 151 V CB 1.650 33.544 31.823 0.118 0.000 0.992 151 V HN 0.950 nan 8.190 nan 0.000 0.449 152 L N 3.171 124.464 121.223 0.117 0.000 2.401 152 L HA 0.796 5.134 4.340 -0.004 0.000 0.266 152 L C 0.798 177.733 176.870 0.109 0.000 0.991 152 L CA -0.542 54.331 54.840 0.056 0.000 0.818 152 L CB 2.259 44.318 42.059 0.000 0.000 1.321 152 L HN 0.984 nan 8.230 nan 0.000 0.413 153 G N 0.992 109.841 108.800 0.083 0.000 2.527 153 G HA2 0.512 4.470 3.960 -0.004 0.000 0.248 153 G HA3 0.512 4.470 3.960 -0.004 0.000 0.248 153 G C -0.411 174.589 174.900 0.166 0.000 1.231 153 G CA 0.249 45.419 45.100 0.116 0.000 0.838 153 G HN 0.680 nan 8.290 nan 0.000 0.570 154 S N -0.637 115.163 115.700 0.166 0.000 2.615 154 S HA 0.783 5.251 4.470 -0.004 0.000 0.268 154 S C -0.519 174.154 174.600 0.123 0.000 1.146 154 S CA -0.284 58.027 58.200 0.185 0.000 0.818 154 S CB 1.445 64.782 63.200 0.227 0.000 1.111 154 S HN 1.702 nan 8.310 nan 0.000 0.465 155 G N 0.002 108.861 108.800 0.098 0.000 2.571 155 G HA2 0.647 4.605 3.960 -0.004 0.000 0.304 155 G HA3 0.647 4.605 3.960 -0.004 0.000 0.304 155 G C -1.786 173.113 174.900 -0.001 0.000 1.314 155 G CA -0.828 44.305 45.100 0.054 0.000 0.975 155 G HN 0.767 nan 8.290 nan 0.000 0.485 156 K N 1.431 121.820 120.400 -0.017 0.000 2.274 156 K HA 0.396 4.713 4.320 -0.004 0.000 0.262 156 K C -0.493 176.080 176.600 -0.046 0.000 0.961 156 K CA -0.504 55.748 56.287 -0.057 0.000 0.833 156 K CB 0.818 33.293 32.500 -0.041 0.000 1.102 156 K HN 0.441 nan 8.250 nan 0.000 0.436 157 D N 3.278 123.636 120.400 -0.070 0.000 2.911 157 D HA -0.170 4.467 4.640 -0.004 0.000 0.227 157 D C -0.275 176.028 176.300 0.005 0.000 1.164 157 D CA 1.345 55.325 54.000 -0.032 0.000 0.782 157 D CB -0.729 40.053 40.800 -0.029 0.000 1.094 157 D HN 0.882 nan 8.370 nan 0.000 0.425 158 E N -1.736 118.479 120.200 0.025 0.000 2.604 158 E HA -0.295 4.053 4.350 -0.004 0.000 0.255 158 E C 1.020 177.631 176.600 0.020 0.000 1.164 158 E CA 1.822 58.245 56.400 0.039 0.000 0.737 158 E CB -0.617 29.113 29.700 0.050 0.000 1.317 158 E HN 0.622 nan 8.360 nan 0.000 0.417 159 K N -0.592 119.814 120.400 0.009 0.000 2.412 159 K HA 0.444 4.762 4.320 -0.004 0.000 0.201 159 K C 0.238 176.839 176.600 0.001 0.000 1.275 159 K CA 0.594 56.883 56.287 0.003 0.000 0.910 159 K CB 0.745 33.242 32.500 -0.005 0.000 1.346 159 K HN 0.207 nan 8.250 nan 0.000 0.490 160 I N 0.750 121.318 120.570 -0.002 0.000 2.656 160 I HA 0.481 4.649 4.170 -0.004 0.000 0.292 160 I C -1.019 175.099 176.117 0.002 0.000 1.144 160 I CA -1.231 60.064 61.300 -0.008 0.000 1.038 160 I CB 2.074 40.056 38.000 -0.030 0.000 1.244 160 I HN 0.244 nan 8.210 nan 0.000 0.420 161 G N 6.567 115.373 108.800 0.010 0.000 2.372 161 G HA2 0.607 4.565 3.960 -0.004 0.000 0.283 161 G HA3 0.607 4.565 3.960 -0.004 0.000 0.283 161 G C -0.824 174.082 174.900 0.011 0.000 1.177 161 G CA -0.488 44.632 45.100 0.033 0.000 0.842 161 G HN 0.632 nan 8.290 nan 0.000 0.503 162 R N 0.920 121.447 120.500 0.045 0.000 2.795 162 R HA 0.520 4.858 4.340 -0.004 0.000 0.275 162 R C -1.413 174.955 176.300 0.112 0.000 0.981 162 R CA -0.919 55.215 56.100 0.057 0.000 0.917 162 R CB 2.649 32.981 30.300 0.054 0.000 1.202 162 R HN 0.320 nan 8.270 nan 0.000 0.469 163 V N 3.789 123.788 119.914 0.142 0.000 2.370 163 V HA 0.343 4.460 4.120 -0.004 0.000 0.283 163 V C 0.103 176.299 176.094 0.170 0.000 1.023 163 V CA -0.670 61.719 62.300 0.149 0.000 0.857 163 V CB 1.257 33.154 31.823 0.123 0.000 0.985 163 V HN 0.468 nan 8.190 nan 0.000 0.443 164 L N 5.358 126.712 121.223 0.219 0.000 2.334 164 L HA 0.579 4.916 4.340 -0.004 0.000 0.277 164 L C -0.457 176.563 176.870 0.250 0.000 1.075 164 L CA -0.594 54.415 54.840 0.281 0.000 0.804 164 L CB 1.543 43.876 42.059 0.457 0.000 1.174 164 L HN 0.465 nan 8.230 nan 0.000 0.438 165 L N 2.911 124.214 121.223 0.132 0.000 2.341 165 L HA 0.520 4.858 4.340 -0.004 0.000 0.278 165 L C -1.296 175.597 176.870 0.040 0.000 1.005 165 L CA 0.045 54.958 54.840 0.121 0.000 0.818 165 L CB 1.325 43.414 42.059 0.050 0.000 1.259 165 L HN 0.279 nan 8.230 nan 0.000 0.418 166 Y N 1.697 122.135 120.300 0.230 0.000 2.536 166 Y HA 0.741 5.288 4.550 -0.004 0.000 0.347 166 Y C 0.281 176.460 175.900 0.466 0.000 1.000 166 Y CA -0.655 57.655 58.100 0.351 0.000 1.051 166 Y CB 2.490 41.157 38.460 0.346 0.000 1.259 166 Y HN 0.664 nan 8.280 nan 0.000 0.468 167 T N -1.516 113.400 114.554 0.603 0.000 2.924 167 T HA 0.783 5.130 4.350 -0.004 0.000 0.291 167 T C -0.726 174.085 174.700 0.186 0.000 1.045 167 T CA -0.942 61.409 62.100 0.418 0.000 1.015 167 T CB 1.883 70.871 68.868 0.200 0.000 1.103 167 T HN 0.583 nan 8.240 nan 0.000 0.496 168 S N -0.627 114.978 115.700 -0.157 0.000 2.537 168 S HA 0.376 4.844 4.470 -0.004 0.000 0.271 168 S C -0.707 173.777 174.600 -0.194 0.000 1.148 168 S CA -0.692 57.210 58.200 -0.497 0.000 0.868 168 S CB 1.686 63.882 63.200 -1.674 0.000 1.115 168 S HN 0.716 nan 8.310 nan 0.000 0.461 169 D N 1.609 121.917 120.400 -0.154 0.000 2.354 169 D HA 0.093 4.730 4.640 -0.004 0.000 0.209 169 D C 0.434 176.732 176.300 -0.004 0.000 1.015 169 D CA 0.619 54.588 54.000 -0.051 0.000 0.867 169 D CB 0.343 41.108 40.800 -0.058 0.000 0.933 169 D HN 0.772 nan 8.370 nan 0.000 0.520 170 D N -0.850 119.454 120.400 -0.159 0.000 2.490 170 D HA -0.003 4.635 4.640 -0.004 0.000 0.246 170 D C 1.253 177.054 176.300 -0.832 0.000 1.196 170 D CA -0.322 53.518 54.000 -0.267 0.000 0.812 170 D CB 0.354 41.103 40.800 -0.085 0.000 1.191 170 D HN -0.104 nan 8.370 nan 0.000 0.531 171 L N -1.358 119.252 121.223 -1.023 0.000 4.383 171 L HA -0.242 4.095 4.340 -0.004 0.000 0.402 171 L C 0.218 176.553 176.870 -0.892 0.000 0.803 171 L CA 1.181 55.291 54.840 -1.217 0.000 2.175 171 L CB -1.531 39.560 42.059 -1.613 0.000 1.434 171 L HN 0.179 nan 8.230 nan 0.000 0.591 172 F N -1.485 118.209 119.950 -0.426 0.000 2.592 172 F HA 0.326 4.851 4.527 -0.004 0.000 0.280 172 F C 1.426 177.076 175.800 -0.251 0.000 1.083 172 F CA 0.026 57.837 58.000 -0.314 0.000 1.365 172 F CB -0.033 38.713 39.000 -0.424 0.000 1.100 172 F HN 0.084 nan 8.300 nan 0.000 0.633 173 H N -1.043 117.965 119.070 -0.102 0.000 2.504 173 H HA 0.225 4.778 4.556 -0.004 0.000 0.322 173 H C -1.298 173.872 175.328 -0.264 0.000 1.055 173 H CA -0.801 55.231 56.048 -0.027 0.000 1.231 173 H CB 0.715 30.490 29.762 0.023 0.000 1.417 173 H HN 0.056 nan 8.280 nan 0.000 0.472 174 W N 2.243 123.660 121.300 0.195 0.000 2.689 174 W HA 0.378 5.036 4.660 -0.004 0.000 0.340 174 W C -0.013 176.686 176.519 0.300 0.000 1.060 174 W CA -0.843 56.634 57.345 0.219 0.000 1.218 174 W CB 1.844 31.396 29.460 0.154 0.000 1.410 174 W HN 0.361 nan 8.180 nan 0.000 0.528 175 K N 2.716 123.446 120.400 0.551 0.000 2.376 175 K HA 0.275 4.593 4.320 -0.004 0.000 0.257 175 K C -1.359 175.484 176.600 0.406 0.000 0.939 175 K CA -0.861 55.663 56.287 0.395 0.000 0.809 175 K CB 1.192 33.824 32.500 0.221 0.000 1.121 175 K HN 0.499 nan 8.250 nan 0.000 0.425 176 Y N 3.354 123.738 120.300 0.139 0.000 2.442 176 Y HA 0.068 4.616 4.550 -0.004 0.000 0.330 176 Y C 0.205 176.014 175.900 -0.152 0.000 1.129 176 Y CA 0.355 58.292 58.100 -0.271 0.000 1.365 176 Y CB 1.046 39.361 38.460 -0.242 0.000 1.233 176 Y HN 0.710 nan 8.280 nan 0.000 0.529 177 E N 4.043 123.803 120.200 -0.733 0.000 2.583 177 E HA 0.294 4.642 4.350 -0.004 0.000 0.213 177 E C 0.593 176.777 176.600 -0.692 0.000 0.989 177 E CA 0.513 56.603 56.400 -0.517 0.000 0.991 177 E CB 0.369 29.950 29.700 -0.199 0.000 1.040 177 E HN 0.937 nan 8.360 nan 0.000 0.481 178 G N 1.398 109.368 108.800 -1.382 0.000 2.603 178 G HA2 -0.011 3.946 3.960 -0.004 0.000 0.686 178 G HA3 -0.011 3.946 3.960 -0.004 0.000 0.686 178 G C -0.626 174.117 174.900 -0.261 0.000 1.286 178 G CA -0.569 44.074 45.100 -0.761 0.000 0.871 178 G HN 0.281 nan 8.290 nan 0.000 0.568 179 A N -0.337 122.469 122.820 -0.023 0.000 2.309 179 A HA 0.652 4.969 4.320 -0.004 0.000 0.290 179 A C 1.505 179.109 177.584 0.034 0.000 1.206 179 A CA 0.227 52.301 52.037 0.062 0.000 0.850 179 A CB -0.062 18.987 19.000 0.082 0.000 1.118 179 A HN 1.976 nan 8.150 nan 0.000 0.523 180 I N -0.089 120.526 120.570 0.075 0.000 3.728 180 I HA 0.558 4.726 4.170 -0.004 0.000 0.307 180 I C -0.050 176.184 176.117 0.195 0.000 1.276 180 I CA 0.142 61.501 61.300 0.098 0.000 1.285 180 I CB 0.060 38.114 38.000 0.090 0.000 1.038 180 I HN 0.432 nan 8.210 nan 0.000 0.445 181 F N 1.987 121.923 119.950 -0.025 0.000 2.708 181 F HA 0.482 5.007 4.527 -0.004 0.000 0.309 181 F C -1.754 174.004 175.800 -0.071 0.000 1.120 181 F CA -0.684 57.285 58.000 -0.052 0.000 0.978 181 F CB 1.346 40.296 39.000 -0.083 0.000 1.283 181 F HN 0.258 nan 8.300 nan 0.000 0.439 182 E N 2.727 122.428 120.200 -0.831 0.000 2.408 182 E HA 0.454 4.801 4.350 -0.004 0.000 0.275 182 E C -2.266 173.817 176.600 -0.862 0.000 0.935 182 E CA -1.036 55.011 56.400 -0.588 0.000 0.775 182 E CB 2.772 32.305 29.700 -0.279 0.000 1.277 182 E HN 0.392 nan 8.360 nan 0.000 0.455 183 D N 1.032 121.200 120.400 -0.387 0.000 2.473 183 D HA 0.137 4.774 4.640 -0.004 0.000 0.253 183 D C -0.135 176.125 176.300 -0.067 0.000 1.233 183 D CA -0.390 53.495 54.000 -0.191 0.000 0.908 183 D CB 1.610 42.449 40.800 0.065 0.000 1.170 183 D HN 0.573 nan 8.370 nan 0.000 0.558 184 E N 1.038 121.197 120.200 -0.068 0.000 2.338 184 E HA -0.084 4.263 4.350 -0.004 0.000 0.197 184 E C 1.221 177.825 176.600 0.005 0.000 1.007 184 E CA 0.793 57.173 56.400 -0.032 0.000 0.849 184 E CB 0.285 29.965 29.700 -0.034 0.000 0.774 184 E HN 0.383 nan 8.360 nan 0.000 0.506 185 T N 0.647 115.220 114.554 0.031 0.000 3.007 185 T HA -0.053 4.294 4.350 -0.004 0.000 0.270 185 T C 0.585 175.323 174.700 0.063 0.000 1.107 185 T CA 1.150 63.283 62.100 0.054 0.000 1.118 185 T CB 0.020 68.938 68.868 0.083 0.000 0.889 185 T HN 0.241 nan 8.240 nan 0.000 0.506 186 T N -0.490 114.105 114.554 0.067 0.000 2.916 186 T HA 0.458 4.805 4.350 -0.004 0.000 0.292 186 T C 0.507 175.237 174.700 0.049 0.000 1.064 186 T CA -0.990 61.153 62.100 0.073 0.000 1.011 186 T CB 2.393 71.330 68.868 0.116 0.000 1.152 186 T HN -0.162 nan 8.240 nan 0.000 0.510 187 K N 0.333 120.762 120.400 0.047 0.000 2.365 187 K HA 0.109 4.427 4.320 -0.004 0.000 0.197 187 K C 0.472 177.103 176.600 0.052 0.000 1.042 187 K CA 0.625 56.936 56.287 0.039 0.000 0.987 187 K CB 0.226 32.745 32.500 0.032 0.000 0.779 187 K HN 0.784 nan 8.250 nan 0.000 0.484 188 E N 0.089 120.332 120.200 0.071 0.000 2.375 188 E HA 0.326 4.674 4.350 -0.004 0.000 0.280 188 E C -1.217 175.456 176.600 0.121 0.000 0.972 188 E CA -0.688 55.764 56.400 0.087 0.000 0.782 188 E CB 1.278 31.029 29.700 0.085 0.000 1.229 188 E HN -0.113 nan 8.360 nan 0.000 0.439 189 I N 1.743 122.389 120.570 0.127 0.000 2.392 189 I HA 0.273 4.440 4.170 -0.004 0.000 0.295 189 I C 0.049 176.259 176.117 0.155 0.000 0.985 189 I CA -0.586 60.815 61.300 0.168 0.000 1.221 189 I CB 1.373 39.435 38.000 0.104 0.000 1.366 189 I HN 0.439 nan 8.210 nan 0.000 0.467 190 E N 3.769 124.074 120.200 0.174 0.000 2.221 190 E HA 0.305 4.652 4.350 -0.004 0.000 0.268 190 E C -0.380 176.271 176.600 0.085 0.000 0.933 190 E CA -0.682 55.787 56.400 0.114 0.000 0.809 190 E CB 1.933 31.697 29.700 0.108 0.000 1.190 190 E HN 0.775 nan 8.360 nan 0.000 0.406 191 C N 1.263 120.592 119.300 0.047 0.000 4.167 191 C HA -0.101 4.357 4.460 -0.004 0.000 0.302 191 C C -1.829 173.198 174.990 0.060 0.000 1.384 191 C CA -0.629 58.400 59.018 0.018 0.000 2.041 191 C CB -2.789 24.908 27.740 -0.071 0.000 1.303 191 C HN 0.538 nan 8.230 nan 0.000 0.718 192 P HA 0.414 nan 4.420 nan 0.000 0.271 192 P C -0.391 176.964 177.300 0.092 0.000 1.218 192 P CA 0.896 64.065 63.100 0.115 0.000 0.780 192 P CB 0.965 32.721 31.700 0.093 0.000 0.901 193 D N 1.989 122.449 120.400 0.100 0.000 2.970 193 D HA 0.350 4.988 4.640 -0.004 0.000 0.230 193 D C -1.731 174.626 176.300 0.095 0.000 1.276 193 D CA -0.517 53.542 54.000 0.099 0.000 0.910 193 D CB 1.101 41.959 40.800 0.096 0.000 1.590 193 D HN 0.056 nan 8.370 nan 0.000 0.551 194 L N 4.525 125.807 121.223 0.099 0.000 2.298 194 L HA 0.679 5.017 4.340 -0.004 0.000 0.284 194 L C -1.454 175.471 176.870 0.091 0.000 1.013 194 L CA -0.453 54.438 54.840 0.085 0.000 0.824 194 L CB 1.345 43.456 42.059 0.086 0.000 1.221 194 L HN 0.265 nan 8.230 nan 0.000 0.418 195 V N 5.166 125.123 119.914 0.073 0.000 3.001 195 V HA 0.638 4.755 4.120 -0.004 0.000 0.314 195 V C -0.641 175.481 176.094 0.046 0.000 1.099 195 V CA -0.902 61.437 62.300 0.065 0.000 0.989 195 V CB 2.546 34.408 31.823 0.065 0.000 1.040 195 V HN 0.774 nan 8.190 nan 0.000 0.434 196 R N 2.541 123.063 120.500 0.036 0.000 2.480 196 R HA 0.740 5.077 4.340 -0.004 0.000 0.306 196 R C -1.669 174.642 176.300 0.018 0.000 0.958 196 R CA -0.448 55.667 56.100 0.025 0.000 0.861 196 R CB 1.306 31.619 30.300 0.021 0.000 1.171 196 R HN 0.694 nan 8.270 nan 0.000 0.445 197 I N 3.930 124.509 120.570 0.014 0.000 2.468 197 I HA 0.297 4.465 4.170 -0.004 0.000 0.284 197 I C 0.362 176.486 176.117 0.012 0.000 1.038 197 I CA -0.782 60.525 61.300 0.013 0.000 1.083 197 I CB 2.129 40.132 38.000 0.005 0.000 1.223 197 I HN 0.961 nan 8.210 nan 0.000 0.443 198 G N 4.648 113.457 108.800 0.014 0.000 2.352 198 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.283 198 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.283 198 G C 0.484 175.392 174.900 0.013 0.000 0.946 198 G CA 0.879 45.987 45.100 0.014 0.000 1.317 198 G HN 0.908 nan 8.290 nan 0.000 0.478 199 E N -2.175 118.033 120.200 0.013 0.000 4.071 199 E HA -0.193 4.155 4.350 -0.004 0.000 0.355 199 E C 0.888 177.499 176.600 0.019 0.000 0.653 199 E CA 2.043 58.451 56.400 0.014 0.000 1.298 199 E CB -0.630 29.079 29.700 0.014 0.000 1.712 199 E HN 0.770 nan 8.360 nan 0.000 0.416 200 K N 1.288 121.699 120.400 0.018 0.000 2.182 200 K HA 0.309 4.626 4.320 -0.004 0.000 0.262 200 K C -0.682 175.934 176.600 0.027 0.000 0.957 200 K CA -0.669 55.632 56.287 0.024 0.000 0.842 200 K CB 1.321 33.833 32.500 0.019 0.000 1.099 200 K HN -0.051 nan 8.250 nan 0.000 0.438 201 D N 2.919 123.341 120.400 0.036 0.000 2.295 201 D HA 0.293 4.931 4.640 -0.004 0.000 0.248 201 D C -0.123 176.205 176.300 0.046 0.000 1.154 201 D CA -0.179 53.845 54.000 0.040 0.000 0.857 201 D CB 1.036 41.863 40.800 0.044 0.000 1.117 201 D HN 0.284 nan 8.370 nan 0.000 0.468 202 I N 2.523 123.118 120.570 0.042 0.000 2.389 202 I HA 0.185 4.353 4.170 -0.004 0.000 0.288 202 I C -0.233 175.917 176.117 0.055 0.000 0.999 202 I CA -0.529 60.802 61.300 0.053 0.000 1.129 202 I CB 2.101 40.110 38.000 0.014 0.000 1.288 202 I HN 0.122 nan 8.210 nan 0.000 0.444 203 L N 7.567 128.820 121.223 0.050 0.000 2.257 203 L HA 0.566 4.904 4.340 -0.004 0.000 0.290 203 L C -0.612 176.337 176.870 0.132 0.000 1.044 203 L CA -0.475 54.381 54.840 0.026 0.000 0.810 203 L CB 0.903 42.863 42.059 -0.166 0.000 1.193 203 L HN 0.563 nan 8.230 nan 0.000 0.425 204 I N 5.734 126.390 120.570 0.143 0.000 2.437 204 I HA 0.407 4.574 4.170 -0.004 0.000 0.298 204 I C -0.750 175.496 176.117 0.215 0.000 0.984 204 I CA -0.455 60.933 61.300 0.147 0.000 1.214 204 I CB 1.460 39.526 38.000 0.109 0.000 1.365 204 I HN 0.516 nan 8.210 nan 0.000 0.469 205 Y N 1.784 122.092 120.300 0.012 0.000 2.713 205 Y HA 0.667 5.215 4.550 -0.004 0.000 0.335 205 Y C -1.213 174.692 175.900 0.008 0.000 1.222 205 Y CA -1.107 56.994 58.100 0.002 0.000 1.061 205 Y CB 0.963 39.427 38.460 0.007 0.000 1.314 205 Y HN 0.335 nan 8.280 nan 0.000 0.453 206 S N 1.454 117.222 115.700 0.112 0.000 2.532 206 S HA 0.732 5.199 4.470 -0.004 0.000 0.301 206 S C -1.013 173.724 174.600 0.228 0.000 1.083 206 S CA -0.723 57.474 58.200 -0.006 0.000 1.025 206 S CB 1.114 64.075 63.200 -0.398 0.000 1.056 206 S HN 0.538 nan 8.310 nan 0.000 0.494 207 I N 2.088 122.829 120.570 0.286 0.000 2.418 207 I HA 0.226 4.393 4.170 -0.004 0.000 0.287 207 I C 1.540 177.876 176.117 0.366 0.000 1.008 207 I CA -0.399 61.089 61.300 0.312 0.000 1.104 207 I CB 2.185 40.332 38.000 0.245 0.000 1.264 207 I HN 0.833 nan 8.210 nan 0.000 0.438 208 T N 0.710 115.433 114.554 0.282 0.000 2.812 208 T HA -0.132 4.215 4.350 -0.004 0.000 0.264 208 T C 1.903 176.640 174.700 0.062 0.000 1.042 208 T CA 1.504 63.701 62.100 0.161 0.000 1.140 208 T CB -0.157 68.732 68.868 0.035 0.000 0.870 208 T HN 0.650 nan 8.240 nan 0.000 0.445 209 S N 0.714 116.453 115.700 0.065 0.000 2.419 209 S HA -0.102 4.365 4.470 -0.004 0.000 0.233 209 S C 2.163 176.792 174.600 0.048 0.000 1.016 209 S CA 1.656 59.879 58.200 0.038 0.000 0.974 209 S CB -1.135 62.089 63.200 0.039 0.000 0.786 209 S HN 0.698 nan 8.310 nan 0.000 0.492 210 T N 0.212 114.814 114.554 0.079 0.000 3.023 210 T HA 0.201 4.549 4.350 -0.004 0.000 0.253 210 T C 0.510 175.265 174.700 0.093 0.000 1.038 210 T CA -0.011 62.137 62.100 0.080 0.000 0.962 210 T CB -0.939 67.982 68.868 0.089 0.000 1.018 210 T HN 0.478 nan 8.240 nan 0.000 0.521 211 N N 1.529 120.291 118.700 0.103 0.000 2.705 211 N HA -0.128 4.609 4.740 -0.004 0.000 0.255 211 N C -1.250 174.431 175.510 0.284 0.000 1.008 211 N CA 0.630 53.740 53.050 0.099 0.000 0.742 211 N CB -1.014 37.448 38.487 -0.041 0.000 0.906 211 N HN 0.423 nan 8.380 nan 0.000 0.541 212 S N -0.231 115.668 115.700 0.331 0.000 2.536 212 S HA 0.566 5.033 4.470 -0.004 0.000 0.298 212 S C 0.067 174.775 174.600 0.179 0.000 1.083 212 S CA -0.690 57.645 58.200 0.224 0.000 0.995 212 S CB 3.058 66.327 63.200 0.116 0.000 1.058 212 S HN 0.095 nan 8.310 nan 0.000 0.488 213 V N 3.606 123.601 119.914 0.134 0.000 2.347 213 V HA 0.440 4.558 4.120 -0.004 0.000 0.280 213 V C -0.725 175.332 176.094 -0.062 0.000 1.021 213 V CA -0.536 61.788 62.300 0.039 0.000 0.847 213 V CB 0.646 32.592 31.823 0.206 0.000 0.990 213 V HN 0.602 nan 8.190 nan 0.000 0.444 214 L N 5.525 126.565 121.223 -0.306 0.000 2.332 214 L HA 0.753 5.090 4.340 -0.004 0.000 0.269 214 L C -0.389 176.280 176.870 -0.335 0.000 1.016 214 L CA -0.289 54.290 54.840 -0.435 0.000 0.809 214 L CB 1.529 43.139 42.059 -0.747 0.000 1.280 214 L HN 0.668 nan 8.230 nan 0.000 0.447 215 F N -1.965 117.847 119.950 -0.230 0.000 2.588 215 F HA 0.854 5.378 4.527 -0.004 0.000 0.310 215 F C -0.595 175.207 175.800 0.003 0.000 1.082 215 F CA -0.893 57.047 58.000 -0.101 0.000 0.929 215 F CB 1.810 40.774 39.000 -0.060 0.000 1.254 215 F HN 0.233 nan 8.300 nan 0.000 0.455 216 S N 4.167 119.987 115.700 0.199 0.000 2.605 216 S HA 0.569 5.037 4.470 -0.004 0.000 0.308 216 S C -0.985 173.745 174.600 0.216 0.000 1.113 216 S CA -0.657 57.634 58.200 0.152 0.000 1.049 216 S CB 1.329 64.541 63.200 0.019 0.000 1.001 216 S HN 0.835 nan 8.310 nan 0.000 0.480 217 M N 3.736 123.496 119.600 0.265 0.000 2.294 217 M HA 0.699 5.177 4.480 -0.004 0.000 0.335 217 M C 0.180 176.560 176.300 0.133 0.000 1.079 217 M CA 0.044 55.460 55.300 0.192 0.000 0.982 217 M CB 1.086 33.817 32.600 0.218 0.000 1.651 217 M HN 0.882 nan 8.290 nan 0.000 0.437 218 G N 3.349 112.206 108.800 0.096 0.000 2.586 218 G HA2 0.288 4.245 3.960 -0.004 0.000 0.105 218 G HA3 0.288 4.245 3.960 -0.004 0.000 0.105 218 G C -1.785 173.153 174.900 0.063 0.000 1.129 218 G CA -0.463 44.686 45.100 0.081 0.000 1.127 218 G HN 0.511 nan 8.290 nan 0.000 0.532 219 E N 0.252 120.489 120.200 0.062 0.000 2.275 219 E HA 0.389 4.737 4.350 -0.004 0.000 0.270 219 E C -1.156 175.477 176.600 0.054 0.000 0.882 219 E CA -0.553 55.878 56.400 0.051 0.000 0.758 219 E CB 2.638 32.363 29.700 0.042 0.000 1.195 219 E HN 0.404 nan 8.360 nan 0.000 0.419 220 L N 3.268 124.520 121.223 0.048 0.000 2.325 220 L HA 0.230 4.568 4.340 -0.004 0.000 0.284 220 L C -0.313 176.579 176.870 0.037 0.000 1.089 220 L CA 0.353 55.221 54.840 0.048 0.000 0.836 220 L CB 0.070 42.157 42.059 0.046 0.000 1.184 220 L HN 0.197 nan 8.230 nan 0.000 0.444 221 K N 4.944 125.365 120.400 0.035 0.000 2.507 221 K HA 0.260 4.578 4.320 -0.004 0.000 0.251 221 K C -0.505 176.106 176.600 0.019 0.000 0.943 221 K CA -0.686 55.616 56.287 0.025 0.000 0.794 221 K CB 2.037 34.553 32.500 0.025 0.000 1.188 221 K HN 0.542 nan 8.250 nan 0.000 0.428 222 E N 0.723 120.929 120.200 0.011 0.000 2.416 222 E HA -0.250 4.097 4.350 -0.004 0.000 0.249 222 E C 0.429 177.027 176.600 -0.003 0.000 1.124 222 E CA 0.504 56.905 56.400 0.003 0.000 0.732 222 E CB -1.792 27.910 29.700 0.004 0.000 1.286 222 E HN 1.182 nan 8.360 nan 0.000 0.394 223 G N 0.225 109.023 108.800 -0.003 0.000 2.155 223 G HA2 -0.367 3.591 3.960 -0.004 0.000 0.257 223 G HA3 -0.367 3.591 3.960 -0.004 0.000 0.257 223 G C 0.017 174.918 174.900 0.002 0.000 0.983 223 G CA 1.045 46.136 45.100 -0.015 0.000 0.676 223 G HN 0.310 nan 8.290 nan 0.000 0.528 224 K N -0.689 119.725 120.400 0.024 0.000 2.427 224 K HA 0.569 4.887 4.320 -0.004 0.000 0.252 224 K C -0.828 175.815 176.600 0.073 0.000 0.931 224 K CA -1.186 55.130 56.287 0.047 0.000 0.793 224 K CB 2.541 35.060 32.500 0.033 0.000 1.211 224 K HN 0.100 nan 8.250 nan 0.000 0.426 225 L N 3.164 124.458 121.223 0.119 0.000 2.369 225 L HA 0.181 4.519 4.340 -0.004 0.000 0.279 225 L C -0.759 176.198 176.870 0.145 0.000 1.108 225 L CA 0.139 55.061 54.840 0.136 0.000 0.852 225 L CB 0.093 42.255 42.059 0.173 0.000 1.169 225 L HN 0.448 nan 8.230 nan 0.000 0.452 226 N N 4.785 123.548 118.700 0.105 0.000 2.439 226 N HA 0.220 4.958 4.740 -0.004 0.000 0.249 226 N C -0.985 174.589 175.510 0.106 0.000 1.003 226 N CA -0.296 52.809 53.050 0.092 0.000 0.942 226 N CB 1.656 40.181 38.487 0.064 0.000 1.115 226 N HN 0.350 nan 8.380 nan 0.000 0.505 227 V N 2.741 122.732 119.914 0.128 0.000 2.432 227 V HA 0.125 4.243 4.120 -0.004 0.000 0.271 227 V C 1.223 177.382 176.094 0.108 0.000 1.046 227 V CA -0.130 62.257 62.300 0.144 0.000 0.945 227 V CB 1.164 33.110 31.823 0.204 0.000 0.992 227 V HN 0.617 nan 8.190 nan 0.000 0.471 228 E N 3.160 123.422 120.200 0.104 0.000 2.340 228 E HA 0.215 4.562 4.350 -0.004 0.000 0.198 228 E C -0.085 176.572 176.600 0.096 0.000 0.961 228 E CA 0.299 56.751 56.400 0.088 0.000 0.905 228 E CB 0.576 30.323 29.700 0.078 0.000 0.884 228 E HN 0.581 nan 8.360 nan 0.000 0.491 229 K N 0.686 121.160 120.400 0.123 0.000 2.543 229 K HA 0.487 4.804 4.320 -0.004 0.000 0.255 229 K C -1.021 175.642 176.600 0.104 0.000 0.934 229 K CA -0.535 55.831 56.287 0.133 0.000 0.810 229 K CB 2.785 35.405 32.500 0.199 0.000 1.315 229 K HN -0.164 nan 8.250 nan 0.000 0.433 230 R N 0.211 120.684 120.500 -0.043 0.000 2.750 230 R HA 0.764 5.101 4.340 -0.004 0.000 0.281 230 R C -0.533 175.410 176.300 -0.594 0.000 0.972 230 R CA -0.715 55.217 56.100 -0.279 0.000 0.912 230 R CB 2.263 32.512 30.300 -0.086 0.000 1.187 230 R HN 0.854 nan 8.270 nan 0.000 0.464 231 G N 1.170 109.259 108.800 -1.184 0.000 2.427 231 G HA2 0.340 4.298 3.960 -0.004 0.000 0.306 231 G HA3 0.340 4.298 3.960 -0.004 0.000 0.306 231 G C -1.889 172.589 174.900 -0.703 0.000 1.280 231 G CA -0.865 43.720 45.100 -0.859 0.000 0.837 231 G HN 0.310 nan 8.290 nan 0.000 0.482 232 L N 0.816 121.910 121.223 -0.214 0.000 2.322 232 L HA 0.460 4.798 4.340 -0.004 0.000 0.279 232 L C 1.339 178.195 176.870 -0.024 0.000 1.036 232 L CA -0.802 53.970 54.840 -0.114 0.000 0.807 232 L CB 1.959 43.975 42.059 -0.073 0.000 1.226 232 L HN 0.423 nan 8.230 nan 0.000 0.433 233 L N 0.987 122.223 121.223 0.022 0.000 2.313 233 L HA 0.101 4.438 4.340 -0.004 0.000 0.214 233 L C 0.150 176.804 176.870 -0.360 0.000 1.119 233 L CA 1.088 55.898 54.840 -0.049 0.000 0.809 233 L CB 0.106 42.194 42.059 0.048 0.000 0.933 233 L HN 0.710 nan 8.230 nan 0.000 0.449 234 D N -2.289 117.845 120.400 -0.443 0.000 2.837 234 D HA 0.127 4.764 4.640 -0.004 0.000 0.220 234 D C -0.406 175.585 176.300 -0.515 0.000 1.236 234 D CA -0.428 53.209 54.000 -0.605 0.000 0.838 234 D CB 1.252 41.578 40.800 -0.790 0.000 1.647 234 D HN 0.049 nan 8.370 nan 0.000 0.486 235 H N 0.816 119.541 119.070 -0.574 0.000 2.652 235 H HA 0.311 4.864 4.556 -0.005 0.000 0.274 235 H C 1.150 176.195 175.328 -0.473 0.000 1.021 235 H CA -0.378 55.272 56.048 -0.663 0.000 1.187 235 H CB 1.360 30.334 29.762 -1.313 0.000 1.505 235 H HN 0.320 nan 8.280 nan 0.000 0.530 236 G N -0.073 108.509 108.800 -0.363 0.000 2.525 236 G HA2 0.073 4.030 3.960 -0.004 0.000 0.287 236 G HA3 0.073 4.030 3.960 -0.004 0.000 0.287 236 G C 1.220 175.905 174.900 -0.359 0.000 1.350 236 G CA 0.118 44.838 45.100 -0.633 0.000 1.039 236 G HN 0.288 nan 8.290 nan 0.000 0.513 237 T N -3.111 111.200 114.554 -0.405 0.000 3.067 237 T HA 0.119 4.467 4.350 -0.004 0.000 0.257 237 T C 0.171 174.854 174.700 -0.029 0.000 1.105 237 T CA 0.976 63.054 62.100 -0.037 0.000 1.104 237 T CB 0.137 69.110 68.868 0.175 0.000 0.925 237 T HN 0.309 nan 8.240 nan 0.000 0.498 238 D N 0.411 120.758 120.400 -0.088 0.000 2.613 238 D HA 0.459 5.097 4.640 -0.004 0.000 0.312 238 D C -1.663 174.638 176.300 0.001 0.000 1.202 238 D CA -0.388 53.568 54.000 -0.074 0.000 0.825 238 D CB 0.398 41.129 40.800 -0.114 0.000 1.113 238 D HN 0.317 nan 8.370 nan 0.000 0.502 239 F N 2.410 122.317 119.950 -0.071 0.000 2.787 239 F HA 0.478 5.002 4.527 -0.005 0.000 0.340 239 F C -2.101 173.793 175.800 0.157 0.000 1.232 239 F CA -0.818 57.178 58.000 -0.006 0.000 1.051 239 F CB 0.990 39.949 39.000 -0.069 0.000 1.330 239 F HN 0.007 nan 8.300 nan 0.000 0.522 240 Y N 4.356 124.446 120.300 -0.349 0.000 2.552 240 Y HA 0.545 5.092 4.550 -0.005 0.000 0.337 240 Y C -0.029 175.808 175.900 -0.105 0.000 1.094 240 Y CA -0.611 57.445 58.100 -0.073 0.000 1.028 240 Y CB 2.237 40.806 38.460 0.182 0.000 1.321 240 Y HN 0.994 nan 8.280 nan 0.000 0.456 241 A N 2.280 124.640 122.820 -0.766 0.000 2.846 241 A HA 0.052 4.370 4.320 -0.004 0.000 0.287 241 A C 0.196 177.611 177.584 -0.283 0.000 1.469 241 A CA 0.755 52.506 52.037 -0.477 0.000 0.757 241 A CB -2.079 16.777 19.000 -0.240 0.000 1.033 241 A HN 1.809 nan 8.150 nan 0.000 0.516 242 A N -0.537 122.112 122.820 -0.285 0.000 2.498 242 A HA 0.518 4.836 4.320 -0.004 0.000 0.239 242 A C 0.392 177.940 177.584 -0.061 0.000 1.068 242 A CA 1.156 53.096 52.037 -0.161 0.000 0.766 242 A CB 0.269 19.282 19.000 0.022 0.000 1.003 242 A HN 1.370 nan 8.150 nan 0.000 0.497 243 Q N 0.523 120.307 119.800 -0.027 0.000 2.451 243 Q HA 0.576 4.914 4.340 -0.004 0.000 0.281 243 Q C -0.969 175.062 176.000 0.051 0.000 1.099 243 Q CA -0.548 55.254 55.803 -0.001 0.000 0.806 243 Q CB 2.096 30.801 28.738 -0.056 0.000 1.419 243 Q HN 0.673 nan 8.270 nan 0.000 0.427 244 T N 1.767 116.373 114.554 0.086 0.000 2.895 244 T HA 0.491 4.838 4.350 -0.004 0.000 0.283 244 T C -0.949 173.858 174.700 0.178 0.000 1.014 244 T CA -0.305 61.899 62.100 0.173 0.000 1.037 244 T CB 0.278 69.245 68.868 0.165 0.000 1.006 244 T HN 0.347 nan 8.240 nan 0.000 0.468 245 F N 2.586 122.668 119.950 0.221 0.000 2.484 245 F HA 0.330 4.855 4.527 -0.004 0.000 0.360 245 F C 0.366 176.359 175.800 0.322 0.000 1.101 245 F CA -0.612 57.573 58.000 0.308 0.000 1.251 245 F CB 0.261 39.471 39.000 0.349 0.000 1.132 245 F HN 0.472 nan 8.300 nan 0.000 0.570 246 F N 2.076 122.254 119.950 0.379 0.000 2.443 246 F HA 0.466 4.990 4.527 -0.004 0.000 0.353 246 F C 0.979 177.030 175.800 0.419 0.000 1.101 246 F CA 0.506 58.716 58.000 0.350 0.000 1.226 246 F CB 0.889 40.074 39.000 0.309 0.000 1.140 246 F HN 0.680 nan 8.300 nan 0.000 0.557 247 G N 2.626 111.358 108.800 -0.113 0.000 2.141 247 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.242 247 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.242 247 G C -0.024 174.994 174.900 0.197 0.000 0.982 247 G CA 0.170 45.345 45.100 0.125 0.000 0.662 247 G HN 1.066 nan 8.290 nan 0.000 0.527 248 T N -2.837 111.791 114.554 0.123 0.000 2.952 248 T HA 0.641 4.989 4.350 -0.004 0.000 0.286 248 T C 0.746 175.433 174.700 -0.023 0.000 1.024 248 T CA 0.335 62.447 62.100 0.019 0.000 1.029 248 T CB 2.350 71.246 68.868 0.048 0.000 1.094 248 T HN -0.065 nan 8.240 nan 0.000 0.515 249 D N 0.423 120.784 120.400 -0.066 0.000 2.084 249 D HA -0.029 4.608 4.640 -0.004 0.000 0.196 249 D C 0.831 177.109 176.300 -0.037 0.000 0.985 249 D CA 1.087 55.054 54.000 -0.055 0.000 0.826 249 D CB 0.104 40.858 40.800 -0.077 0.000 0.978 249 D HN 0.506 nan 8.370 nan 0.000 0.456 250 R N -0.461 120.013 120.500 -0.042 0.000 2.577 250 R HA 0.438 4.776 4.340 -0.004 0.000 0.269 250 R C -0.478 175.834 176.300 0.021 0.000 1.084 250 R CA -0.719 55.369 56.100 -0.021 0.000 1.163 250 R CB 1.349 31.620 30.300 -0.047 0.000 1.100 250 R HN -0.130 nan 8.270 nan 0.000 0.547 251 V N 2.489 122.429 119.914 0.043 0.000 2.385 251 V HA 0.205 4.323 4.120 -0.004 0.000 0.269 251 V C -0.204 175.949 176.094 0.100 0.000 1.043 251 V CA -0.358 61.991 62.300 0.083 0.000 0.906 251 V CB 1.259 33.126 31.823 0.074 0.000 0.995 251 V HN 0.386 nan 8.190 nan 0.000 0.467 252 V N 6.129 126.142 119.914 0.165 0.000 2.487 252 V HA 0.568 4.686 4.120 -0.004 0.000 0.298 252 V C -0.210 176.083 176.094 0.333 0.000 1.028 252 V CA -0.626 61.784 62.300 0.182 0.000 0.860 252 V CB 2.073 33.933 31.823 0.062 0.000 0.991 252 V HN 0.737 nan 8.190 nan 0.000 0.427 253 V N 3.525 123.599 119.914 0.266 0.000 2.628 253 V HA 0.762 4.879 4.120 -0.004 0.000 0.306 253 V C -0.626 175.654 176.094 0.310 0.000 1.045 253 V CA -0.654 61.814 62.300 0.281 0.000 0.905 253 V CB 1.960 33.930 31.823 0.245 0.000 0.997 253 V HN 0.677 nan 8.190 nan 0.000 0.436 254 I N 2.816 123.543 120.570 0.261 0.000 2.582 254 I HA 0.804 4.971 4.170 -0.004 0.000 0.292 254 I C 0.555 176.705 176.117 0.056 0.000 1.066 254 I CA -0.440 60.989 61.300 0.216 0.000 1.053 254 I CB 2.287 40.399 38.000 0.187 0.000 1.241 254 I HN 0.961 nan 8.210 nan 0.000 0.421 255 G N 3.054 111.814 108.800 -0.067 0.000 2.685 255 G HA2 0.399 4.357 3.960 -0.004 0.000 0.298 255 G HA3 0.399 4.357 3.960 -0.004 0.000 0.298 255 G C -2.132 172.636 174.900 -0.220 0.000 1.277 255 G CA -0.512 44.300 45.100 -0.481 0.000 0.986 255 G HN 0.529 nan 8.290 nan 0.000 0.487 256 W N 1.308 122.377 121.300 -0.385 0.000 2.356 256 W HA 0.403 5.061 4.660 -0.004 0.000 0.311 256 W C 0.108 176.498 176.519 -0.215 0.000 1.328 256 W CA -0.964 56.240 57.345 -0.235 0.000 1.251 256 W CB 0.708 30.079 29.460 -0.149 0.000 1.280 256 W HN 0.177 nan 8.180 nan 0.000 0.524 257 L N 7.242 128.258 121.223 -0.344 0.000 2.536 257 L HA 0.218 4.556 4.340 -0.004 0.000 0.242 257 L C -0.166 176.318 176.870 -0.643 0.000 1.280 257 L CA 0.292 54.912 54.840 -0.367 0.000 1.221 257 L CB -0.620 41.264 42.059 -0.291 0.000 1.449 257 L HN 0.609 nan 8.230 nan 0.000 0.405 258 Q N 0.454 119.728 119.800 -0.876 0.000 2.702 258 Q HA 0.294 4.631 4.340 -0.004 0.000 0.289 258 Q C -1.623 173.870 176.000 -0.846 0.000 0.923 258 Q CA -0.509 54.648 55.803 -1.076 0.000 0.787 258 Q CB 2.218 29.715 28.738 -2.067 0.000 1.476 258 Q HN 0.239 nan 8.270 nan 0.000 0.402 259 S N 0.251 115.613 115.700 -0.563 0.000 2.521 259 S HA 0.392 4.859 4.470 -0.004 0.000 0.295 259 S C -0.414 174.026 174.600 -0.267 0.000 1.098 259 S CA -0.450 57.553 58.200 -0.329 0.000 0.999 259 S CB 0.565 63.683 63.200 -0.138 0.000 1.034 259 S HN 0.754 nan 8.310 nan 0.000 0.483 260 W N 3.300 124.574 121.300 -0.044 0.000 2.374 260 W HA -0.005 4.653 4.660 -0.003 0.000 0.288 260 W C 1.850 178.320 176.519 -0.082 0.000 1.218 260 W CA 0.587 57.943 57.345 0.017 0.000 1.245 260 W CB -0.238 29.184 29.460 -0.063 0.000 1.126 260 W HN 0.631 nan 8.180 nan 0.000 0.545 261 L N -0.204 121.071 121.223 0.087 0.000 2.141 261 L HA -0.100 4.238 4.340 -0.004 0.000 0.209 261 L C 2.078 178.896 176.870 -0.086 0.000 1.094 261 L CA 1.258 56.102 54.840 0.006 0.000 0.763 261 L CB -0.607 41.451 42.059 -0.002 0.000 0.908 261 L HN -0.018 nan 8.230 nan 0.000 0.437 262 R N -1.506 118.868 120.500 -0.209 0.000 2.397 262 R HA 0.115 4.452 4.340 -0.004 0.000 0.241 262 R C 1.910 177.748 176.300 -0.771 0.000 0.914 262 R CA 0.131 55.963 56.100 -0.446 0.000 1.071 262 R CB 0.056 30.051 30.300 -0.507 0.000 1.116 262 R HN 0.142 nan 8.270 nan 0.000 0.524 263 T N 0.832 115.112 114.554 -0.457 0.000 2.699 263 T HA -0.153 4.195 4.350 -0.004 0.000 0.268 263 T C 1.875 176.431 174.700 -0.240 0.000 1.036 263 T CA 1.917 63.820 62.100 -0.328 0.000 1.147 263 T CB -0.307 68.598 68.868 0.062 0.000 0.862 263 T HN 0.523 nan 8.240 nan 0.000 0.446 264 G N 0.558 109.268 108.800 -0.149 0.000 2.586 264 G HA2 -0.026 3.932 3.960 -0.004 0.000 0.215 264 G HA3 -0.026 3.932 3.960 -0.004 0.000 0.215 264 G C 1.192 176.017 174.900 -0.125 0.000 1.128 264 G CA 0.276 45.320 45.100 -0.094 0.000 0.774 264 G HN 0.483 nan 8.290 nan 0.000 0.543 265 L N -0.962 120.122 121.223 -0.232 0.000 2.607 265 L HA 0.325 4.663 4.340 -0.004 0.000 0.228 265 L C 0.238 177.104 176.870 -0.006 0.000 1.123 265 L CA -0.296 54.466 54.840 -0.130 0.000 0.890 265 L CB 0.083 42.064 42.059 -0.130 0.000 1.103 265 L HN 0.180 nan 8.230 nan 0.000 0.468 266 Y N 1.479 121.655 120.300 -0.206 0.000 2.342 266 Y HA 0.268 4.817 4.550 -0.003 0.000 0.334 266 Y C -1.466 174.133 175.900 -0.500 0.000 1.067 266 Y CA -2.133 55.704 58.100 -0.437 0.000 1.128 266 Y CB 1.497 39.741 38.460 -0.360 0.000 1.200 266 Y HN -0.111 nan 8.280 nan 0.000 0.464 267 P HA 0.023 nan 4.420 nan 0.000 0.259 267 P C 0.881 177.968 177.300 -0.355 0.000 1.530 267 P CA 0.216 63.094 63.100 -0.369 0.000 1.022 267 P CB -0.018 31.498 31.700 -0.306 0.000 1.514 268 T N -2.807 111.434 114.554 -0.522 0.000 3.055 268 T HA 0.001 4.349 4.350 -0.004 0.000 0.265 268 T C 1.595 175.976 174.700 -0.532 0.000 1.111 268 T CA 0.619 62.336 62.100 -0.640 0.000 1.118 268 T CB -0.474 67.616 68.868 -1.296 0.000 0.909 268 T HN 0.085 nan 8.240 nan 0.000 0.501 269 K N 0.788 121.006 120.400 -0.302 0.000 2.152 269 K HA -0.021 4.297 4.320 -0.004 0.000 0.206 269 K C 2.558 179.109 176.600 -0.082 0.000 1.048 269 K CA 0.887 57.087 56.287 -0.145 0.000 0.933 269 K CB -0.135 32.339 32.500 -0.044 0.000 0.721 269 K HN 0.224 nan 8.250 nan 0.000 0.447 270 R N 1.305 121.763 120.500 -0.071 0.000 2.237 270 R HA -0.078 4.260 4.340 -0.004 0.000 0.219 270 R C 1.297 177.606 176.300 0.014 0.000 1.080 270 R CA 0.978 57.070 56.100 -0.012 0.000 0.995 270 R CB -0.044 30.258 30.300 0.004 0.000 0.875 270 R HN 0.453 nan 8.270 nan 0.000 0.462 271 E N -0.735 119.460 120.200 -0.009 0.000 2.489 271 E HA 0.085 4.433 4.350 -0.004 0.000 0.193 271 E C 0.791 177.510 176.600 0.198 0.000 1.057 271 E CA 0.412 56.877 56.400 0.108 0.000 0.866 271 E CB 0.407 30.244 29.700 0.229 0.000 0.916 271 E HN 0.446 nan 8.360 nan 0.000 0.500 272 G N 1.373 110.229 108.800 0.094 0.000 2.175 272 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.244 272 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.244 272 G C -0.190 174.880 174.900 0.282 0.000 0.982 272 G CA 0.244 45.451 45.100 0.178 0.000 0.641 272 G HN 0.276 nan 8.290 nan 0.000 0.527 273 W N -0.330 121.036 121.300 0.110 0.000 3.029 273 W HA 0.795 5.452 4.660 -0.004 0.000 0.339 273 W C -0.880 175.709 176.519 0.116 0.000 1.198 273 W CA -1.600 55.822 57.345 0.129 0.000 1.148 273 W CB 0.757 30.295 29.460 0.131 0.000 1.451 273 W HN 0.094 nan 8.180 nan 0.000 0.564 274 N N -0.088 118.760 118.700 0.246 0.000 2.406 274 N HA 0.508 5.245 4.740 -0.004 0.000 0.283 274 N C -0.856 174.656 175.510 0.003 0.000 1.074 274 N CA 0.118 53.151 53.050 -0.028 0.000 0.916 274 N CB 1.961 40.530 38.487 0.137 0.000 1.639 274 N HN 1.067 nan 8.380 nan 0.000 0.485 275 G N 0.605 109.413 108.800 0.013 0.000 2.885 275 G HA2 0.091 4.049 3.960 -0.004 0.000 0.685 275 G HA3 0.091 4.049 3.960 -0.004 0.000 0.685 275 G C -1.777 173.240 174.900 0.195 0.000 1.216 275 G CA -0.794 44.347 45.100 0.068 0.000 0.790 275 G HN 0.509 nan 8.290 nan 0.000 0.631 276 V N 3.694 123.635 119.914 0.046 0.000 2.888 276 V HA 0.749 4.867 4.120 -0.004 0.000 0.309 276 V C 0.126 176.223 176.094 0.005 0.000 1.114 276 V CA -1.198 61.119 62.300 0.029 0.000 0.940 276 V CB 2.061 33.844 31.823 -0.065 0.000 1.021 276 V HN 0.870 nan 8.190 nan 0.000 0.426 277 M N 2.653 122.290 119.600 0.062 0.000 2.314 277 M HA 0.435 4.912 4.480 -0.004 0.000 0.342 277 M C 0.607 176.897 176.300 -0.015 0.000 1.171 277 M CA -0.045 55.283 55.300 0.047 0.000 1.098 277 M CB 1.502 34.125 32.600 0.038 0.000 1.559 277 M HN 0.908 nan 8.290 nan 0.000 0.459 278 S N 1.901 117.611 115.700 0.016 0.000 2.600 278 S HA 0.421 4.889 4.470 -0.004 0.000 0.265 278 S C 0.062 174.762 174.600 0.168 0.000 1.325 278 S CA -0.773 57.469 58.200 0.070 0.000 1.002 278 S CB 0.467 63.852 63.200 0.308 0.000 0.921 278 S HN 0.461 nan 8.310 nan 0.000 0.554 279 L N 2.145 123.486 121.223 0.197 0.000 2.483 279 L HA 0.335 4.673 4.340 -0.004 0.000 0.276 279 L C -2.035 174.938 176.870 0.171 0.000 1.213 279 L CA -1.541 53.413 54.840 0.190 0.000 0.843 279 L CB -0.887 41.206 42.059 0.056 0.000 1.107 279 L HN 0.578 nan 8.230 nan 0.000 0.487 280 P HA 0.344 nan 4.420 nan 0.000 0.275 280 P C -1.103 176.217 177.300 0.034 0.000 1.227 280 P CA -0.413 62.759 63.100 0.120 0.000 0.781 280 P CB 0.778 32.514 31.700 0.060 0.000 0.906 281 R N 0.793 121.345 120.500 0.087 0.000 2.803 281 R HA 0.472 4.810 4.340 -0.004 0.000 0.276 281 R C -0.200 176.130 176.300 0.049 0.000 0.978 281 R CA -0.810 55.316 56.100 0.043 0.000 0.939 281 R CB 1.545 31.917 30.300 0.120 0.000 1.179 281 R HN 0.425 nan 8.270 nan 0.000 0.472 282 E N 2.308 122.523 120.200 0.025 0.000 2.174 282 E HA 0.230 4.578 4.350 -0.004 0.000 0.282 282 E C -0.968 175.712 176.600 0.133 0.000 0.992 282 E CA -0.761 55.670 56.400 0.051 0.000 0.803 282 E CB 0.751 30.446 29.700 -0.009 0.000 1.090 282 E HN 0.185 nan 8.360 nan 0.000 0.396 283 L N 5.705 126.996 121.223 0.114 0.000 2.276 283 L HA 0.332 4.670 4.340 -0.004 0.000 0.286 283 L C -0.639 176.330 176.870 0.166 0.000 1.061 283 L CA -0.328 54.561 54.840 0.082 0.000 0.807 283 L CB 0.149 42.214 42.059 0.009 0.000 1.177 283 L HN 0.463 nan 8.230 nan 0.000 0.429 284 Y N 1.416 121.680 120.300 -0.060 0.000 2.625 284 Y HA 0.847 5.394 4.550 -0.004 0.000 0.338 284 Y C -1.243 174.622 175.900 -0.060 0.000 1.123 284 Y CA -1.675 56.395 58.100 -0.051 0.000 1.046 284 Y CB 1.126 39.563 38.460 -0.040 0.000 1.299 284 Y HN 0.100 nan 8.280 nan 0.000 0.464 285 V N 2.002 121.893 119.914 -0.039 0.000 2.495 285 V HA 0.543 4.660 4.120 -0.004 0.000 0.298 285 V C -0.807 175.272 176.094 -0.025 0.000 1.031 285 V CA -0.633 61.595 62.300 -0.120 0.000 0.871 285 V CB 1.404 33.193 31.823 -0.056 0.000 0.988 285 V HN 0.843 nan 8.190 nan 0.000 0.432 286 E N 3.567 123.716 120.200 -0.084 0.000 2.304 286 E HA 0.338 4.685 4.350 -0.004 0.000 0.277 286 E C -0.760 175.833 176.600 -0.012 0.000 0.898 286 E CA -0.663 55.741 56.400 0.008 0.000 0.764 286 E CB 1.290 31.036 29.700 0.076 0.000 1.216 286 E HN 0.729 nan 8.360 nan 0.000 0.419 287 N N 3.895 122.603 118.700 0.013 0.000 2.714 287 N HA -0.234 4.504 4.740 -0.004 0.000 0.252 287 N C -0.538 174.977 175.510 0.008 0.000 1.014 287 N CA 1.177 54.236 53.050 0.014 0.000 0.735 287 N CB -1.259 37.240 38.487 0.019 0.000 0.924 287 N HN 0.807 nan 8.380 nan 0.000 0.540 288 N N -1.637 117.066 118.700 0.004 0.000 2.714 288 N HA -0.228 4.510 4.740 -0.004 0.000 0.250 288 N C -0.554 174.958 175.510 0.004 0.000 1.117 288 N CA 1.408 54.463 53.050 0.008 0.000 0.719 288 N CB -0.352 38.148 38.487 0.022 0.000 1.081 288 N HN 0.665 nan 8.380 nan 0.000 0.557 289 E N 0.285 120.466 120.200 -0.031 0.000 2.234 289 E HA 0.418 4.765 4.350 -0.004 0.000 0.266 289 E C -0.418 176.087 176.600 -0.158 0.000 0.877 289 E CA -0.595 55.776 56.400 -0.049 0.000 0.758 289 E CB 1.397 31.077 29.700 -0.032 0.000 1.170 289 E HN 0.136 nan 8.360 nan 0.000 0.415 290 L N 4.078 125.173 121.223 -0.213 0.000 2.418 290 L HA 0.268 4.606 4.340 -0.004 0.000 0.274 290 L C -0.553 176.075 176.870 -0.403 0.000 1.135 290 L CA 0.433 55.031 54.840 -0.403 0.000 0.870 290 L CB 0.189 41.786 42.059 -0.771 0.000 1.154 290 L HN 0.491 nan 8.230 nan 0.000 0.462 291 K N 3.358 123.445 120.400 -0.522 0.000 2.259 291 K HA 0.624 4.941 4.320 -0.004 0.000 0.249 291 K C -1.281 175.129 176.600 -0.316 0.000 0.942 291 K CA -0.754 55.221 56.287 -0.520 0.000 0.816 291 K CB 2.736 34.675 32.500 -0.935 0.000 1.155 291 K HN 0.291 nan 8.250 nan 0.000 0.428 292 V N 3.187 123.061 119.914 -0.066 0.000 2.444 292 V HA 0.392 4.509 4.120 -0.004 0.000 0.294 292 V C -0.650 175.580 176.094 0.226 0.000 1.022 292 V CA -0.803 61.543 62.300 0.078 0.000 0.850 292 V CB 1.301 33.141 31.823 0.028 0.000 0.992 292 V HN 0.801 nan 8.190 nan 0.000 0.426 293 K N 4.274 124.799 120.400 0.208 0.000 2.480 293 K HA 0.784 5.101 4.320 -0.004 0.000 0.258 293 K C -3.265 173.238 176.600 -0.162 0.000 0.990 293 K CA -2.275 54.063 56.287 0.086 0.000 0.857 293 K CB 2.516 35.072 32.500 0.093 0.000 1.384 293 K HN 0.272 nan 8.250 nan 0.000 0.446 294 P HA -0.003 nan 4.420 nan 0.000 0.271 294 P C -0.195 176.942 177.300 -0.273 0.000 1.216 294 P CA -0.530 62.235 63.100 -0.559 0.000 0.776 294 P CB 0.660 31.941 31.700 -0.699 0.000 0.881 295 V N 3.479 123.255 119.914 -0.230 0.000 2.763 295 V HA -0.091 4.026 4.120 -0.004 0.000 0.306 295 V C 1.339 177.323 176.094 -0.184 0.000 1.059 295 V CA 0.798 62.985 62.300 -0.189 0.000 1.138 295 V CB 0.091 31.799 31.823 -0.191 0.000 0.940 295 V HN 0.585 nan 8.190 nan 0.000 0.489 296 D N 3.206 123.506 120.400 -0.166 0.000 2.182 296 D HA -0.149 4.488 4.640 -0.004 0.000 0.201 296 D C 1.869 178.081 176.300 -0.146 0.000 0.986 296 D CA 1.266 55.179 54.000 -0.145 0.000 0.847 296 D CB 0.119 40.838 40.800 -0.136 0.000 0.942 296 D HN 0.737 nan 8.370 nan 0.000 0.467 297 E N 0.070 120.168 120.200 -0.171 0.000 2.267 297 E HA -0.116 4.232 4.350 -0.004 0.000 0.197 297 E C 1.747 178.245 176.600 -0.170 0.000 0.998 297 E CA 0.129 56.425 56.400 -0.173 0.000 0.830 297 E CB -0.053 29.512 29.700 -0.224 0.000 0.751 297 E HN 0.123 nan 8.360 nan 0.000 0.491 298 L N 0.112 121.234 121.223 -0.168 0.000 2.265 298 L HA -0.122 4.215 4.340 -0.004 0.000 0.215 298 L C 1.778 178.587 176.870 -0.102 0.000 1.117 298 L CA 1.316 56.068 54.840 -0.146 0.000 0.782 298 L CB -0.822 41.152 42.059 -0.142 0.000 0.914 298 L HN 0.277 nan 8.230 nan 0.000 0.441 299 L N -0.730 120.426 121.223 -0.113 0.000 2.127 299 L HA -0.218 4.120 4.340 -0.004 0.000 0.211 299 L C 2.522 179.298 176.870 -0.157 0.000 1.089 299 L CA 1.126 55.876 54.840 -0.151 0.000 0.757 299 L CB -0.680 41.288 42.059 -0.151 0.000 0.899 299 L HN 0.274 nan 8.230 nan 0.000 0.434 300 A N -0.220 122.528 122.820 -0.121 0.000 2.121 300 A HA -0.094 4.223 4.320 -0.004 0.000 0.218 300 A C 2.169 179.710 177.584 -0.072 0.000 1.154 300 A CA 0.996 52.986 52.037 -0.078 0.000 0.679 300 A CB -0.515 18.470 19.000 -0.025 0.000 0.795 300 A HN 0.413 nan 8.150 nan 0.000 0.458 301 L N -0.294 120.848 121.223 -0.135 0.000 2.376 301 L HA -0.041 4.297 4.340 -0.004 0.000 0.219 301 L C 0.716 177.503 176.870 -0.138 0.000 1.133 301 L CA 0.064 54.806 54.840 -0.163 0.000 0.816 301 L CB -0.269 41.625 42.059 -0.275 0.000 0.933 301 L HN 0.298 nan 8.230 nan 0.000 0.449 302 R N 1.003 121.407 120.500 -0.161 0.000 2.458 302 R HA -0.021 4.316 4.340 -0.004 0.000 0.303 302 R C 0.609 176.870 176.300 -0.064 0.000 1.013 302 R CA 0.144 56.147 56.100 -0.161 0.000 1.026 302 R CB 0.738 30.780 30.300 -0.430 0.000 0.948 302 R HN 0.155 nan 8.270 nan 0.000 0.417 303 K N 1.748 122.158 120.400 0.015 0.000 2.172 303 K HA 0.104 4.421 4.320 -0.004 0.000 0.203 303 K C 0.493 177.136 176.600 0.071 0.000 1.040 303 K CA 0.566 56.874 56.287 0.035 0.000 0.974 303 K CB 0.607 33.136 32.500 0.048 0.000 0.857 303 K HN 0.332 nan 8.250 nan 0.000 0.464 304 R N 0.498 121.081 120.500 0.138 0.000 2.561 304 R HA 0.151 4.489 4.340 -0.004 0.000 0.266 304 R C -1.809 174.616 176.300 0.208 0.000 1.091 304 R CA -0.603 55.582 56.100 0.142 0.000 0.927 304 R CB 1.643 31.991 30.300 0.080 0.000 1.240 304 R HN -0.139 nan 8.270 nan 0.000 0.449 305 K N 3.367 123.856 120.400 0.149 0.000 2.310 305 K HA 0.131 4.448 4.320 -0.004 0.000 0.290 305 K C 0.763 177.299 176.600 -0.107 0.000 1.077 305 K CA -0.101 56.130 56.287 -0.094 0.000 0.922 305 K CB 0.963 33.361 32.500 -0.170 0.000 1.057 305 K HN 0.485 nan 8.250 nan 0.000 0.479 306 V N 2.507 122.348 119.914 -0.122 0.000 3.565 306 V HA 0.362 4.479 4.120 -0.004 0.000 0.260 306 V C -0.054 176.035 176.094 -0.009 0.000 1.231 306 V CA 0.009 62.277 62.300 -0.054 0.000 1.100 306 V CB -0.426 31.375 31.823 -0.036 0.000 0.807 306 V HN 0.617 nan 8.190 nan 0.000 0.454 307 F N 1.612 121.403 119.950 -0.265 0.000 2.665 307 F HA 0.699 5.214 4.527 -0.021 0.000 0.308 307 F C -1.276 174.337 175.800 -0.312 0.000 1.112 307 F CA -0.636 57.201 58.000 -0.272 0.000 0.972 307 F CB 1.843 40.677 39.000 -0.278 0.000 1.295 307 F HN 0.388 nan 8.300 nan 0.000 0.440 308 E N 2.522 121.938 120.200 -1.306 0.000 2.372 308 E HA 0.591 4.939 4.350 -0.004 0.000 0.279 308 E C -1.927 173.957 176.600 -1.193 0.000 0.946 308 E CA -1.002 54.801 56.400 -0.994 0.000 0.769 308 E CB 2.481 31.865 29.700 -0.526 0.000 1.230 308 E HN 0.607 nan 8.360 nan 0.000 0.442 309 T N -0.062 114.062 114.554 -0.717 0.000 2.923 309 T HA 0.615 4.962 4.350 -0.004 0.000 0.311 309 T C -1.138 173.432 174.700 -0.216 0.000 1.183 309 T CA 0.124 61.929 62.100 -0.492 0.000 1.020 309 T CB 1.653 70.206 68.868 -0.525 0.000 1.165 309 T HN 0.672 nan 8.240 nan 0.000 0.482 310 A N 3.282 126.022 122.820 -0.132 0.000 2.564 310 A HA 0.547 4.864 4.320 -0.004 0.000 0.279 310 A C 0.381 177.971 177.584 0.010 0.000 1.232 310 A CA -0.129 51.879 52.037 -0.048 0.000 0.950 310 A CB 0.054 19.025 19.000 -0.048 0.000 1.138 310 A HN 0.566 nan 8.150 nan 0.000 0.526 311 K N 0.105 120.530 120.400 0.042 0.000 2.469 311 K HA 0.519 4.837 4.320 -0.004 0.000 0.254 311 K C -0.585 176.145 176.600 0.218 0.000 0.939 311 K CA -0.488 55.869 56.287 0.116 0.000 0.812 311 K CB 2.009 34.596 32.500 0.144 0.000 1.301 311 K HN 0.216 nan 8.250 nan 0.000 0.433 312 S N 0.452 116.255 115.700 0.172 0.000 2.573 312 S HA 0.552 5.019 4.470 -0.004 0.000 0.277 312 S C 0.235 174.947 174.600 0.187 0.000 1.346 312 S CA 0.154 58.456 58.200 0.171 0.000 1.034 312 S CB 1.065 64.308 63.200 0.072 0.000 0.879 312 S HN 0.854 nan 8.310 nan 0.000 0.528 313 G N 0.477 109.306 108.800 0.048 0.000 2.341 313 G HA2 0.392 4.349 3.960 -0.004 0.000 0.293 313 G HA3 0.392 4.349 3.960 -0.004 0.000 0.293 313 G C -1.495 172.963 174.900 -0.737 0.000 1.298 313 G CA -0.840 44.014 45.100 -0.411 0.000 0.868 313 G HN 0.650 nan 8.290 nan 0.000 0.540 314 T N 0.613 114.584 114.554 -0.970 0.000 2.792 314 T HA 0.727 5.074 4.350 -0.004 0.000 0.280 314 T C -1.304 172.887 174.700 -0.847 0.000 0.990 314 T CA -0.030 61.667 62.100 -0.672 0.000 0.960 314 T CB 0.752 69.422 68.868 -0.330 0.000 0.939 314 T HN 0.429 nan 8.240 nan 0.000 0.439 315 F N 1.987 121.859 119.950 -0.129 0.000 2.578 315 F HA 0.588 5.116 4.527 0.002 0.000 0.311 315 F C -0.475 175.185 175.800 -0.234 0.000 1.094 315 F CA -1.352 56.539 58.000 -0.180 0.000 0.923 315 F CB 1.355 40.146 39.000 -0.348 0.000 1.230 315 F HN 0.298 nan 8.300 nan 0.000 0.450 316 L N 4.057 125.287 121.223 0.013 0.000 2.290 316 L HA 0.543 4.880 4.340 -0.004 0.000 0.284 316 L C -1.065 175.739 176.870 -0.109 0.000 1.078 316 L CA -0.172 54.642 54.840 -0.044 0.000 0.815 316 L CB 0.403 42.459 42.059 -0.005 0.000 1.162 316 L HN 0.508 nan 8.230 nan 0.000 0.435 317 L N 4.173 125.302 121.223 -0.157 0.000 2.307 317 L HA 0.325 4.662 4.340 -0.004 0.000 0.282 317 L C -0.134 176.688 176.870 -0.080 0.000 1.051 317 L CA -0.631 54.091 54.840 -0.196 0.000 0.804 317 L CB 1.234 43.111 42.059 -0.303 0.000 1.197 317 L HN 0.572 nan 8.230 nan 0.000 0.431 318 D N 3.219 123.591 120.400 -0.045 0.000 2.619 318 D HA 0.278 4.915 4.640 -0.004 0.000 0.224 318 D C -0.755 175.541 176.300 -0.007 0.000 1.133 318 D CA -0.056 53.938 54.000 -0.009 0.000 1.017 318 D CB 0.163 40.969 40.800 0.011 0.000 1.077 318 D HN 0.226 nan 8.370 nan 0.000 0.503 319 V N -0.285 119.632 119.914 0.004 0.000 2.709 319 V HA 0.533 4.650 4.120 -0.004 0.000 0.308 319 V C 0.579 176.722 176.094 0.082 0.000 1.062 319 V CA -0.849 61.483 62.300 0.053 0.000 0.901 319 V CB 2.197 34.066 31.823 0.075 0.000 1.003 319 V HN 0.018 nan 8.190 nan 0.000 0.425 320 K N 1.659 122.112 120.400 0.088 0.000 2.353 320 K HA 0.341 4.658 4.320 -0.004 0.000 0.195 320 K C 0.112 176.760 176.600 0.081 0.000 1.031 320 K CA 0.218 56.550 56.287 0.074 0.000 1.079 320 K CB 0.418 32.953 32.500 0.057 0.000 0.857 320 K HN 0.940 nan 8.250 nan 0.000 0.535 321 E N -0.195 120.072 120.200 0.112 0.000 2.445 321 E HA 0.210 4.558 4.350 -0.004 0.000 0.279 321 E C -1.181 175.484 176.600 0.107 0.000 1.018 321 E CA -0.877 55.576 56.400 0.088 0.000 0.816 321 E CB 0.404 30.144 29.700 0.068 0.000 1.356 321 E HN -0.187 nan 8.360 nan 0.000 0.462 322 N N 0.769 119.470 118.700 0.001 0.000 2.895 322 N HA 0.116 4.853 4.740 -0.004 0.000 0.277 322 N C -0.904 174.545 175.510 -0.103 0.000 1.185 322 N CA 0.150 53.116 53.050 -0.140 0.000 1.106 322 N CB 0.274 38.609 38.487 -0.254 0.000 1.422 322 N HN 0.335 nan 8.380 nan 0.000 0.521 323 S N 2.091 117.791 115.700 -0.001 0.000 2.564 323 S HA 0.307 4.774 4.470 -0.004 0.000 0.141 323 S C -1.571 173.174 174.600 0.242 0.000 1.474 323 S CA -0.700 57.607 58.200 0.179 0.000 1.236 323 S CB -0.406 62.923 63.200 0.215 0.000 1.481 323 S HN 0.442 nan 8.310 nan 0.000 0.397 324 Y N -0.451 119.950 120.300 0.167 0.000 2.624 324 Y HA 0.716 5.269 4.550 0.006 0.000 0.334 324 Y C -1.194 174.727 175.900 0.035 0.000 1.155 324 Y CA -1.211 56.936 58.100 0.079 0.000 1.046 324 Y CB 0.670 39.170 38.460 0.067 0.000 1.316 324 Y HN 0.268 nan 8.280 nan 0.000 0.457 325 E N 2.539 122.883 120.200 0.240 0.000 2.176 325 E HA 0.567 4.914 4.350 -0.004 0.000 0.267 325 E C -1.499 175.178 176.600 0.128 0.000 0.893 325 E CA -0.807 55.579 56.400 -0.024 0.000 0.761 325 E CB 1.311 30.839 29.700 -0.287 0.000 1.133 325 E HN 0.739 nan 8.360 nan 0.000 0.409 326 I N 4.141 124.781 120.570 0.117 0.000 2.365 326 I HA 0.216 4.383 4.170 -0.004 0.000 0.291 326 I C -0.524 175.652 176.117 0.099 0.000 1.004 326 I CA -0.805 60.571 61.300 0.126 0.000 1.311 326 I CB 1.514 39.628 38.000 0.189 0.000 1.401 326 I HN 0.252 nan 8.210 nan 0.000 0.491 327 V N 6.120 126.098 119.914 0.106 0.000 2.378 327 V HA 0.306 4.423 4.120 -0.004 0.000 0.288 327 V C -0.583 175.587 176.094 0.126 0.000 1.016 327 V CA -0.491 61.888 62.300 0.131 0.000 0.840 327 V CB 1.589 33.519 31.823 0.179 0.000 0.994 327 V HN 0.875 nan 8.190 nan 0.000 0.431 328 C N 5.234 124.638 119.300 0.173 0.000 2.381 328 C HA 0.741 5.198 4.460 -0.004 0.000 0.328 328 C C -0.423 174.740 174.990 0.288 0.000 1.190 328 C CA -0.356 58.787 59.018 0.208 0.000 1.369 328 C CB 0.685 28.555 27.740 0.216 0.000 2.029 328 C HN 0.971 nan 8.230 nan 0.000 0.448 329 E N 4.612 124.952 120.200 0.233 0.000 2.179 329 E HA 0.809 5.157 4.350 -0.004 0.000 0.275 329 E C -0.580 176.196 176.600 0.293 0.000 0.945 329 E CA -0.108 56.404 56.400 0.187 0.000 0.792 329 E CB 1.203 30.945 29.700 0.070 0.000 1.125 329 E HN 0.621 nan 8.360 nan 0.000 0.397 330 F N -1.039 118.938 119.950 0.046 0.000 2.741 330 F HA 0.672 5.196 4.527 -0.005 0.000 0.311 330 F C -0.936 174.897 175.800 0.054 0.000 1.149 330 F CA -1.204 56.828 58.000 0.054 0.000 0.930 330 F CB 0.990 40.035 39.000 0.074 0.000 1.312 330 F HN 0.285 nan 8.300 nan 0.000 0.450 331 S N 0.927 116.718 115.700 0.152 0.000 2.537 331 S HA 0.882 5.350 4.470 -0.004 0.000 0.301 331 S C 0.178 174.902 174.600 0.206 0.000 1.092 331 S CA -0.067 58.163 58.200 0.049 0.000 1.048 331 S CB 1.002 64.227 63.200 0.042 0.000 1.053 331 S HN 2.617 nan 8.310 nan 0.000 0.501 332 G N 2.474 111.357 108.800 0.139 0.000 2.523 332 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.271 332 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.271 332 G C -0.502 174.586 174.900 0.313 0.000 1.146 332 G CA 0.138 45.346 45.100 0.181 0.000 0.961 332 G HN 0.931 nan 8.290 nan 0.000 0.549 333 E N -0.268 120.075 120.200 0.239 0.000 2.280 333 E HA 0.732 5.079 4.350 -0.004 0.000 0.264 333 E C -0.186 176.475 176.600 0.102 0.000 1.064 333 E CA -0.368 56.143 56.400 0.185 0.000 0.900 333 E CB 2.231 31.978 29.700 0.079 0.000 1.123 333 E HN 0.621 nan 8.360 nan 0.000 0.418 334 I N 0.203 120.725 120.570 -0.080 0.000 2.918 334 I HA 0.201 4.368 4.170 -0.004 0.000 0.301 334 I C -1.718 174.271 176.117 -0.212 0.000 1.312 334 I CA -0.398 60.730 61.300 -0.285 0.000 1.007 334 I CB 2.193 39.662 38.000 -0.884 0.000 1.281 334 I HN 0.505 nan 8.210 nan 0.000 0.440 335 E N 6.255 126.347 120.200 -0.180 0.000 2.218 335 E HA 0.456 4.803 4.350 -0.004 0.000 0.263 335 E C -2.078 174.437 176.600 -0.140 0.000 0.879 335 E CA -0.769 55.538 56.400 -0.154 0.000 0.762 335 E CB 2.129 31.762 29.700 -0.112 0.000 1.166 335 E HN 0.473 nan 8.360 nan 0.000 0.415 336 L N 4.884 126.023 121.223 -0.141 0.000 2.349 336 L HA 0.528 4.865 4.340 -0.004 0.000 0.278 336 L C -1.365 175.468 176.870 -0.062 0.000 0.996 336 L CA -0.349 54.442 54.840 -0.081 0.000 0.825 336 L CB 1.276 43.296 42.059 -0.065 0.000 1.243 336 L HN 0.509 nan 8.230 nan 0.000 0.412 337 R N 6.677 127.152 120.500 -0.042 0.000 2.494 337 R HA 0.763 5.101 4.340 -0.004 0.000 0.305 337 R C -0.922 175.363 176.300 -0.025 0.000 0.959 337 R CA -0.739 55.328 56.100 -0.054 0.000 0.864 337 R CB 1.980 32.228 30.300 -0.087 0.000 1.159 337 R HN 0.756 nan 8.270 nan 0.000 0.446 338 M N 0.168 119.752 119.600 -0.027 0.000 2.395 338 M HA 0.828 5.305 4.480 -0.004 0.000 0.307 338 M C -0.428 175.665 176.300 -0.344 0.000 1.091 338 M CA -0.685 54.611 55.300 -0.008 0.000 0.919 338 M CB 2.478 35.215 32.600 0.229 0.000 1.662 338 M HN 0.752 nan 8.290 nan 0.000 0.440 339 G N 2.428 110.995 108.800 -0.389 0.000 2.335 339 G HA2 0.450 4.407 3.960 -0.004 0.000 0.291 339 G HA3 0.450 4.407 3.960 -0.004 0.000 0.291 339 G C -2.068 172.678 174.900 -0.257 0.000 1.261 339 G CA -0.325 44.338 45.100 -0.729 0.000 0.871 339 G HN 1.048 nan 8.290 nan 0.000 0.491 340 N N -1.789 116.800 118.700 -0.185 0.000 3.479 340 N HA 0.361 5.099 4.740 -0.004 0.000 0.336 340 N C 0.538 176.017 175.510 -0.052 0.000 1.623 340 N CA -0.231 52.796 53.050 -0.038 0.000 0.759 340 N CB 0.620 39.146 38.487 0.064 0.000 2.016 340 N HN 0.461 nan 8.380 nan 0.000 0.637 341 E N -0.684 119.505 120.200 -0.019 0.000 2.268 341 E HA 0.003 4.351 4.350 -0.004 0.000 0.195 341 E C 0.311 176.897 176.600 -0.024 0.000 0.995 341 E CA 1.213 57.599 56.400 -0.024 0.000 0.836 341 E CB -0.063 29.631 29.700 -0.010 0.000 0.763 341 E HN 0.479 nan 8.360 nan 0.000 0.491 342 S N -0.525 115.168 115.700 -0.012 0.000 2.559 342 S HA 0.128 4.595 4.470 -0.004 0.000 0.226 342 S C -0.085 174.510 174.600 -0.010 0.000 1.030 342 S CA -0.129 58.068 58.200 -0.004 0.000 0.956 342 S CB 0.721 63.933 63.200 0.020 0.000 0.900 342 S HN 0.119 nan 8.310 nan 0.000 0.510 343 E N 1.123 121.302 120.200 -0.035 0.000 2.367 343 E HA 0.557 4.905 4.350 -0.004 0.000 0.273 343 E C -0.977 175.481 176.600 -0.237 0.000 0.903 343 E CA -0.778 55.590 56.400 -0.053 0.000 0.764 343 E CB 2.152 31.908 29.700 0.094 0.000 1.252 343 E HN 0.354 nan 8.360 nan 0.000 0.446 344 E N -0.403 119.651 120.200 -0.245 0.000 2.401 344 E HA 0.502 4.850 4.350 -0.004 0.000 0.280 344 E C -1.626 174.855 176.600 -0.200 0.000 1.039 344 E CA -0.838 55.337 56.400 -0.376 0.000 0.814 344 E CB 1.501 31.052 29.700 -0.248 0.000 1.275 344 E HN 0.176 nan 8.360 nan 0.000 0.448 345 V N 1.314 121.128 119.914 -0.165 0.000 2.628 345 V HA 0.552 4.669 4.120 -0.004 0.000 0.306 345 V C -0.649 175.403 176.094 -0.070 0.000 1.045 345 V CA -0.696 61.578 62.300 -0.044 0.000 0.905 345 V CB 1.774 33.680 31.823 0.138 0.000 0.997 345 V HN 0.589 nan 8.190 nan 0.000 0.436 346 V N 5.413 125.247 119.914 -0.134 0.000 2.588 346 V HA 0.583 4.701 4.120 -0.004 0.000 0.304 346 V C -0.554 175.369 176.094 -0.286 0.000 1.042 346 V CA -0.578 61.622 62.300 -0.167 0.000 0.877 346 V CB 2.018 33.748 31.823 -0.154 0.000 0.996 346 V HN 0.766 nan 8.190 nan 0.000 0.425 347 I N 4.338 124.715 120.570 -0.323 0.000 2.436 347 I HA 0.766 4.934 4.170 -0.004 0.000 0.289 347 I C -0.207 175.719 176.117 -0.319 0.000 1.010 347 I CA 0.056 61.075 61.300 -0.468 0.000 1.098 347 I CB 2.055 39.609 38.000 -0.743 0.000 1.266 347 I HN 0.861 nan 8.210 nan 0.000 0.434 348 T N 3.172 117.544 114.554 -0.302 0.000 2.848 348 T HA 0.420 4.767 4.350 -0.004 0.000 0.285 348 T C -0.790 173.787 174.700 -0.205 0.000 0.995 348 T CA -0.881 61.087 62.100 -0.219 0.000 0.970 348 T CB 1.590 70.358 68.868 -0.168 0.000 0.976 348 T HN 0.642 nan 8.240 nan 0.000 0.441 349 K N 2.351 122.665 120.400 -0.144 0.000 2.292 349 K HA 0.490 4.807 4.320 -0.004 0.000 0.270 349 K C -0.781 175.805 176.600 -0.024 0.000 1.062 349 K CA -0.444 55.801 56.287 -0.070 0.000 0.916 349 K CB 0.880 33.435 32.500 0.092 0.000 1.166 349 K HN 0.652 nan 8.250 nan 0.000 0.458 350 S N 4.292 119.968 115.700 -0.040 0.000 2.596 350 S HA 0.352 4.820 4.470 -0.004 0.000 0.318 350 S C 0.255 174.852 174.600 -0.005 0.000 1.097 350 S CA -0.580 57.608 58.200 -0.020 0.000 1.080 350 S CB 0.451 63.628 63.200 -0.038 0.000 0.991 350 S HN 0.922 nan 8.310 nan 0.000 0.471 351 R N 2.956 123.466 120.500 0.017 0.000 3.836 351 R HA -0.256 4.082 4.340 -0.004 0.000 0.376 351 R C -0.065 176.252 176.300 0.028 0.000 0.342 351 R CA 2.294 58.408 56.100 0.025 0.000 1.185 351 R CB -1.461 28.847 30.300 0.014 0.000 0.886 351 R HN 0.655 nan 8.270 nan 0.000 0.568 352 D N 1.221 121.629 120.400 0.014 0.000 2.369 352 D HA 0.194 4.831 4.640 -0.004 0.000 0.211 352 D C -0.512 175.786 176.300 -0.004 0.000 1.077 352 D CA 0.331 54.342 54.000 0.017 0.000 0.842 352 D CB 0.461 41.271 40.800 0.018 0.000 0.947 352 D HN 0.182 nan 8.370 nan 0.000 0.509 353 E N 0.292 120.475 120.200 -0.028 0.000 2.222 353 E HA 0.343 4.691 4.350 -0.004 0.000 0.267 353 E C -1.148 175.381 176.600 -0.118 0.000 0.884 353 E CA -0.738 55.628 56.400 -0.057 0.000 0.764 353 E CB 2.065 31.737 29.700 -0.046 0.000 1.169 353 E HN 0.003 nan 8.360 nan 0.000 0.413 354 L N 5.399 126.526 121.223 -0.160 0.000 2.272 354 L HA 0.538 4.875 4.340 -0.004 0.000 0.289 354 L C -0.784 175.923 176.870 -0.271 0.000 1.032 354 L CA -0.668 54.001 54.840 -0.285 0.000 0.810 354 L CB 0.959 42.784 42.059 -0.390 0.000 1.205 354 L HN 0.574 nan 8.230 nan 0.000 0.422 355 I N 4.657 125.029 120.570 -0.330 0.000 2.533 355 I HA 0.553 4.720 4.170 -0.004 0.000 0.290 355 I C -1.444 174.425 176.117 -0.413 0.000 1.056 355 I CA -0.353 60.771 61.300 -0.293 0.000 1.057 355 I CB 2.121 40.028 38.000 -0.155 0.000 1.240 355 I HN 0.197 nan 8.210 nan 0.000 0.423 356 V N 5.790 125.463 119.914 -0.402 0.000 2.540 356 V HA 0.527 4.645 4.120 -0.004 0.000 0.302 356 V C -1.069 174.831 176.094 -0.324 0.000 1.035 356 V CA -0.345 61.669 62.300 -0.477 0.000 0.873 356 V CB 1.613 33.093 31.823 -0.572 0.000 0.992 356 V HN 0.786 nan 8.190 nan 0.000 0.428 357 D N 2.840 123.045 120.400 -0.324 0.000 2.462 357 D HA 0.304 4.941 4.640 -0.004 0.000 0.245 357 D C 0.750 176.900 176.300 -0.250 0.000 1.122 357 D CA -0.183 53.680 54.000 -0.227 0.000 0.864 357 D CB 2.017 42.724 40.800 -0.155 0.000 1.098 357 D HN 0.653 nan 8.370 nan 0.000 0.541 358 T N -0.523 113.864 114.554 -0.279 0.000 3.145 358 T HA 0.006 4.354 4.350 -0.004 0.000 0.255 358 T C 1.588 176.244 174.700 -0.073 0.000 1.039 358 T CA 0.471 62.453 62.100 -0.197 0.000 0.928 358 T CB -0.237 68.465 68.868 -0.275 0.000 1.029 358 T HN 0.325 nan 8.240 nan 0.000 0.554 359 T N 0.994 115.513 114.554 -0.057 0.000 2.849 359 T HA -0.094 4.253 4.350 -0.004 0.000 0.270 359 T C 1.608 176.305 174.700 -0.006 0.000 1.066 359 T CA 0.657 62.747 62.100 -0.016 0.000 1.130 359 T CB -0.434 68.424 68.868 -0.016 0.000 0.864 359 T HN 0.477 nan 8.240 nan 0.000 0.481 360 R N 1.188 121.676 120.500 -0.020 0.000 2.609 360 R HA 0.322 4.659 4.340 -0.004 0.000 0.326 360 R C 2.066 178.374 176.300 0.013 0.000 1.090 360 R CA 0.378 56.473 56.100 -0.010 0.000 1.072 360 R CB 0.281 30.561 30.300 -0.034 0.000 1.330 360 R HN 0.591 nan 8.270 nan 0.000 0.572 361 S N -1.103 114.623 115.700 0.043 0.000 2.436 361 S HA 0.162 4.629 4.470 -0.004 0.000 0.228 361 S C 1.075 175.787 174.600 0.187 0.000 1.014 361 S CA 0.586 58.865 58.200 0.132 0.000 0.950 361 S CB 0.480 63.742 63.200 0.102 0.000 0.784 361 S HN 0.412 nan 8.310 nan 0.000 0.504 362 G N -0.113 108.760 108.800 0.121 0.000 2.399 362 G HA2 0.263 4.220 3.960 -0.004 0.000 0.256 362 G HA3 0.263 4.220 3.960 -0.004 0.000 0.256 362 G C -0.037 174.929 174.900 0.111 0.000 1.236 362 G CA -0.135 45.048 45.100 0.138 0.000 0.914 362 G HN 0.333 nan 8.290 nan 0.000 0.482 363 V N 1.194 121.186 119.914 0.130 0.000 3.380 363 V HA 0.145 4.263 4.120 -0.004 0.000 0.268 363 V C 2.231 178.364 176.094 0.066 0.000 1.168 363 V CA 2.659 65.018 62.300 0.098 0.000 1.156 363 V CB -0.057 31.842 31.823 0.128 0.000 0.785 363 V HN 1.172 nan 8.190 nan 0.000 0.487 364 S N -1.279 114.477 115.700 0.092 0.000 2.557 364 S HA 0.430 4.897 4.470 -0.004 0.000 0.223 364 S C 1.189 175.869 174.600 0.133 0.000 0.969 364 S CA 0.430 58.713 58.200 0.138 0.000 0.927 364 S CB 0.326 63.710 63.200 0.306 0.000 0.806 364 S HN 1.136 nan 8.310 nan 0.000 0.489 365 G N 0.829 109.685 108.800 0.092 0.000 2.574 365 G HA2 0.221 4.179 3.960 -0.004 0.000 0.282 365 G HA3 0.221 4.179 3.960 -0.004 0.000 0.282 365 G C 0.221 175.168 174.900 0.079 0.000 1.257 365 G CA -0.222 44.920 45.100 0.072 0.000 0.956 365 G HN 1.769 nan 8.290 nan 0.000 0.560 366 G N -2.375 106.469 108.800 0.073 0.000 2.364 366 G HA2 0.646 4.604 3.960 -0.004 0.000 0.286 366 G HA3 0.646 4.604 3.960 -0.004 0.000 0.286 366 G C -1.169 173.775 174.900 0.074 0.000 1.241 366 G CA 0.531 45.680 45.100 0.081 0.000 0.887 366 G HN 1.168 nan 8.290 nan 0.000 0.484 367 E N -1.766 118.479 120.200 0.075 0.000 2.458 367 E HA 0.582 4.929 4.350 -0.004 0.000 0.278 367 E C -1.530 175.101 176.600 0.051 0.000 1.004 367 E CA -0.901 55.552 56.400 0.088 0.000 0.823 367 E CB 2.758 32.552 29.700 0.157 0.000 1.396 367 E HN 0.320 nan 8.360 nan 0.000 0.463 368 V N 1.751 121.703 119.914 0.063 0.000 2.417 368 V HA 0.497 4.615 4.120 -0.004 0.000 0.291 368 V C -0.294 175.879 176.094 0.133 0.000 1.024 368 V CA -0.707 61.619 62.300 0.043 0.000 0.861 368 V CB 1.190 33.015 31.823 0.003 0.000 0.985 368 V HN 0.466 nan 8.190 nan 0.000 0.436 369 R N 3.655 124.280 120.500 0.209 0.000 2.750 369 R HA 0.717 5.054 4.340 -0.004 0.000 0.281 369 R C -1.074 175.394 176.300 0.281 0.000 0.972 369 R CA -0.853 55.426 56.100 0.298 0.000 0.912 369 R CB 2.744 33.349 30.300 0.508 0.000 1.187 369 R HN 0.692 nan 8.270 nan 0.000 0.464 370 K N 0.107 120.650 120.400 0.238 0.000 2.477 370 K HA 0.557 4.875 4.320 -0.004 0.000 0.255 370 K C -0.922 175.741 176.600 0.104 0.000 0.952 370 K CA -0.745 55.633 56.287 0.152 0.000 0.826 370 K CB 2.679 35.200 32.500 0.033 0.000 1.331 370 K HN 0.457 nan 8.250 nan 0.000 0.437 371 S N 0.677 116.434 115.700 0.096 0.000 2.536 371 S HA 0.342 4.809 4.470 -0.004 0.000 0.271 371 S C -0.942 173.642 174.600 -0.026 0.000 1.134 371 S CA -0.635 57.514 58.200 -0.084 0.000 0.897 371 S CB 1.404 64.464 63.200 -0.234 0.000 1.094 371 S HN 0.630 nan 8.310 nan 0.000 0.473 372 T N 1.105 115.636 114.554 -0.039 0.000 2.918 372 T HA 0.663 5.011 4.350 -0.004 0.000 0.302 372 T C -0.111 174.605 174.700 0.027 0.000 1.045 372 T CA -0.382 61.715 62.100 -0.005 0.000 1.114 372 T CB 0.747 69.618 68.868 0.006 0.000 0.965 372 T HN 0.468 nan 8.240 nan 0.000 0.540 373 V N 1.702 121.639 119.914 0.038 0.000 3.114 373 V HA 0.420 4.538 4.120 -0.004 0.000 0.308 373 V C -0.337 175.833 176.094 0.126 0.000 1.168 373 V CA -1.100 61.257 62.300 0.094 0.000 1.015 373 V CB 2.357 34.177 31.823 -0.004 0.000 1.050 373 V HN 1.024 nan 8.190 nan 0.000 0.433 374 E N 1.407 121.713 120.200 0.178 0.000 2.200 374 E HA 0.270 4.618 4.350 -0.004 0.000 0.283 374 E C -1.077 175.634 176.600 0.185 0.000 1.015 374 E CA -0.343 56.146 56.400 0.147 0.000 0.819 374 E CB 1.242 31.015 29.700 0.121 0.000 1.081 374 E HN 0.653 nan 8.360 nan 0.000 0.397 375 D N 2.680 123.161 120.400 0.134 0.000 2.414 375 D HA 0.008 4.645 4.640 -0.004 0.000 0.242 375 D C -0.461 175.878 176.300 0.065 0.000 1.129 375 D CA 0.531 54.603 54.000 0.119 0.000 0.885 375 D CB 0.663 41.515 40.800 0.086 0.000 1.198 375 D HN 0.257 nan 8.370 nan 0.000 0.437 376 E N 1.241 121.452 120.200 0.019 0.000 2.299 376 E HA 0.488 4.835 4.350 -0.004 0.000 0.260 376 E C 0.269 176.834 176.600 -0.059 0.000 0.944 376 E CA -1.049 55.333 56.400 -0.032 0.000 0.815 376 E CB 1.601 31.257 29.700 -0.074 0.000 1.252 376 E HN 0.429 nan 8.360 nan 0.000 0.418 377 A N 0.927 123.715 122.820 -0.053 0.000 1.873 377 A HA -0.068 4.249 4.320 -0.004 0.000 0.215 377 A C 1.209 178.745 177.584 -0.081 0.000 1.186 377 A CA 1.638 53.647 52.037 -0.047 0.000 0.616 377 A CB -0.492 18.491 19.000 -0.030 0.000 0.823 377 A HN 0.565 nan 8.150 nan 0.000 0.442 378 T N -0.924 113.565 114.554 -0.109 0.000 2.770 378 T HA 0.538 4.885 4.350 -0.004 0.000 0.283 378 T C -0.553 173.981 174.700 -0.277 0.000 0.988 378 T CA -1.056 60.943 62.100 -0.167 0.000 0.957 378 T CB 1.037 69.842 68.868 -0.104 0.000 0.930 378 T HN 0.194 nan 8.240 nan 0.000 0.443 379 N N 2.546 120.938 118.700 -0.514 0.000 2.463 379 N HA 0.481 5.218 4.740 -0.004 0.000 0.270 379 N C -0.332 174.846 175.510 -0.553 0.000 1.205 379 N CA -0.657 51.970 53.050 -0.705 0.000 0.974 379 N CB 1.419 39.240 38.487 -1.110 0.000 1.197 379 N HN 0.698 nan 8.380 nan 0.000 0.504 380 R N 0.843 121.101 120.500 -0.404 0.000 2.533 380 R HA 0.485 4.823 4.340 -0.004 0.000 0.288 380 R C -1.450 174.908 176.300 0.097 0.000 1.039 380 R CA -0.412 55.648 56.100 -0.067 0.000 0.909 380 R CB 0.859 31.110 30.300 -0.081 0.000 1.195 380 R HN 0.538 nan 8.270 nan 0.000 0.438 381 I N 3.777 124.557 120.570 0.349 0.000 2.433 381 I HA 0.474 4.642 4.170 -0.004 0.000 0.292 381 I C -0.153 176.170 176.117 0.344 0.000 1.001 381 I CA -0.805 60.757 61.300 0.436 0.000 1.119 381 I CB 1.977 40.276 38.000 0.498 0.000 1.289 381 I HN 0.441 nan 8.210 nan 0.000 0.438 382 R N 4.673 125.407 120.500 0.390 0.000 2.437 382 R HA 0.777 5.114 4.340 -0.004 0.000 0.310 382 R C -1.020 175.514 176.300 0.390 0.000 0.955 382 R CA -0.664 55.619 56.100 0.304 0.000 0.851 382 R CB 2.066 32.544 30.300 0.297 0.000 1.161 382 R HN 0.693 nan 8.270 nan 0.000 0.446 383 A N 4.042 126.967 122.820 0.174 0.000 2.319 383 A HA 0.596 4.913 4.320 -0.004 0.000 0.310 383 A C -1.195 176.364 177.584 -0.043 0.000 1.152 383 A CA -0.544 51.539 52.037 0.076 0.000 0.783 383 A CB 0.505 19.561 19.000 0.093 0.000 1.184 383 A HN 0.596 nan 8.150 nan 0.000 0.474 384 F N 2.444 122.441 119.950 0.077 0.000 2.388 384 F HA 0.485 5.012 4.527 -0.001 0.000 0.358 384 F C -0.030 175.803 175.800 0.056 0.000 1.122 384 F CA -0.619 57.475 58.000 0.156 0.000 1.056 384 F CB 1.729 40.921 39.000 0.320 0.000 1.155 384 F HN 0.470 nan 8.300 nan 0.000 0.461 385 L N 4.235 125.515 121.223 0.094 0.000 2.295 385 L HA 0.563 4.900 4.340 -0.004 0.000 0.285 385 L C -0.696 176.171 176.870 -0.006 0.000 1.035 385 L CA 0.195 54.968 54.840 -0.113 0.000 0.806 385 L CB 0.764 42.523 42.059 -0.501 0.000 1.214 385 L HN 0.538 nan 8.230 nan 0.000 0.426 386 D N 1.130 121.489 120.400 -0.069 0.000 2.714 386 D HA 0.388 5.026 4.640 -0.004 0.000 0.278 386 D C 0.734 176.935 176.300 -0.165 0.000 1.102 386 D CA -0.218 53.672 54.000 -0.183 0.000 1.108 386 D CB 2.220 42.713 40.800 -0.512 0.000 1.444 386 D HN 0.508 nan 8.370 nan 0.000 0.568 387 S N -0.633 114.988 115.700 -0.132 0.000 2.400 387 S HA -0.117 4.351 4.470 -0.004 0.000 0.232 387 S C 1.495 176.093 174.600 -0.004 0.000 1.025 387 S CA 1.367 59.534 58.200 -0.055 0.000 0.993 387 S CB -0.425 62.766 63.200 -0.014 0.000 0.808 387 S HN 0.593 nan 8.310 nan 0.000 0.478 388 C N 0.836 120.081 119.300 -0.090 0.000 3.144 388 C HA 0.742 5.199 4.460 -0.004 0.000 0.253 388 C C 0.082 174.836 174.990 -0.393 0.000 2.010 388 C CA -0.714 58.139 59.018 -0.276 0.000 1.698 388 C CB -1.140 26.475 27.740 -0.209 0.000 3.346 388 C HN 0.316 nan 8.230 nan 0.000 0.449 389 S N -0.642 114.906 115.700 -0.254 0.000 2.567 389 S HA 0.753 5.221 4.470 -0.004 0.000 0.270 389 S C -1.620 172.917 174.600 -0.104 0.000 1.152 389 S CA -0.375 57.708 58.200 -0.195 0.000 0.835 389 S CB 1.552 64.624 63.200 -0.215 0.000 1.115 389 S HN 1.390 nan 8.310 nan 0.000 0.459 390 V N 0.879 120.764 119.914 -0.048 0.000 2.686 390 V HA 0.696 4.814 4.120 -0.004 0.000 0.306 390 V C -1.679 174.384 176.094 -0.052 0.000 1.065 390 V CA -0.297 61.947 62.300 -0.092 0.000 0.894 390 V CB 1.848 33.564 31.823 -0.179 0.000 1.004 390 V HN 1.054 nan 8.190 nan 0.000 0.424 391 E N 5.616 125.763 120.200 -0.089 0.000 2.199 391 E HA 0.546 4.893 4.350 -0.004 0.000 0.265 391 E C -1.694 174.787 176.600 -0.197 0.000 0.882 391 E CA -0.261 56.095 56.400 -0.074 0.000 0.759 391 E CB 2.212 31.956 29.700 0.074 0.000 1.148 391 E HN 0.599 nan 8.360 nan 0.000 0.412 392 F N 2.431 122.378 119.950 -0.006 0.000 2.443 392 F HA 0.509 5.033 4.527 -0.004 0.000 0.335 392 F C -0.409 175.267 175.800 -0.206 0.000 1.104 392 F CA -0.728 57.315 58.000 0.072 0.000 1.013 392 F CB 0.944 40.034 39.000 0.150 0.000 1.136 392 F HN 0.345 nan 8.300 nan 0.000 0.470 393 F N 3.201 123.477 119.950 0.544 0.000 2.493 393 F HA 0.441 4.965 4.527 -0.006 0.000 0.329 393 F C -0.807 175.274 175.800 0.467 0.000 1.126 393 F CA -0.983 57.282 58.000 0.442 0.000 0.937 393 F CB 1.675 40.883 39.000 0.347 0.000 1.146 393 F HN 0.262 nan 8.300 nan 0.000 0.442 394 F N 4.390 124.592 119.950 0.420 0.000 2.477 394 F HA 0.414 4.939 4.527 -0.005 0.000 0.335 394 F C 0.366 176.322 175.800 0.260 0.000 1.130 394 F CA -0.834 57.362 58.000 0.327 0.000 0.948 394 F CB 0.848 40.033 39.000 0.308 0.000 1.154 394 F HN 0.535 nan 8.300 nan 0.000 0.439 395 N N 4.063 122.485 118.700 -0.463 0.000 2.710 395 N HA -0.264 4.474 4.740 -0.004 0.000 0.249 395 N C -0.408 175.097 175.510 -0.008 0.000 1.059 395 N CA 1.575 54.431 53.050 -0.324 0.000 0.720 395 N CB -1.275 36.936 38.487 -0.460 0.000 0.983 395 N HN 0.764 nan 8.380 nan 0.000 0.544 396 D N -2.538 117.926 120.400 0.106 0.000 2.737 396 D HA -0.202 4.435 4.640 -0.004 0.000 0.233 396 D C 0.899 177.345 176.300 0.243 0.000 1.155 396 D CA 1.536 55.652 54.000 0.192 0.000 0.667 396 D CB -1.202 39.690 40.800 0.154 0.000 1.060 396 D HN 0.731 nan 8.370 nan 0.000 0.427 397 S N -1.855 113.980 115.700 0.224 0.000 2.918 397 S HA 0.245 4.713 4.470 -0.004 0.000 0.264 397 S C 0.475 175.176 174.600 0.167 0.000 1.078 397 S CA -0.391 57.899 58.200 0.150 0.000 0.918 397 S CB 0.982 64.255 63.200 0.123 0.000 0.882 397 S HN 0.285 nan 8.310 nan 0.000 0.466 398 I N 1.179 121.920 120.570 0.284 0.000 2.828 398 I HA 0.787 4.954 4.170 -0.004 0.000 0.302 398 I C -1.728 174.540 176.117 0.252 0.000 1.101 398 I CA -1.212 60.222 61.300 0.224 0.000 1.031 398 I CB 2.099 40.283 38.000 0.307 0.000 1.231 398 I HN 0.394 nan 8.210 nan 0.000 0.427 399 A N 5.524 128.346 122.820 0.004 0.000 2.414 399 A HA 0.813 5.130 4.320 -0.004 0.000 0.306 399 A C -1.867 175.591 177.584 -0.210 0.000 1.054 399 A CA -0.296 51.649 52.037 -0.153 0.000 0.724 399 A CB 1.088 19.900 19.000 -0.314 0.000 1.267 399 A HN 0.507 nan 8.150 nan 0.000 0.418 400 F N 1.193 121.050 119.950 -0.155 0.000 2.507 400 F HA 0.541 5.066 4.527 -0.004 0.000 0.328 400 F C 0.377 176.063 175.800 -0.190 0.000 1.136 400 F CA -0.185 57.757 58.000 -0.097 0.000 0.930 400 F CB 2.586 41.739 39.000 0.255 0.000 1.166 400 F HN 0.419 nan 8.300 nan 0.000 0.436 401 S N 3.916 119.425 115.700 -0.318 0.000 2.473 401 S HA 0.800 5.267 4.470 -0.004 0.000 0.307 401 S C -1.177 173.096 174.600 -0.545 0.000 1.094 401 S CA -0.634 57.409 58.200 -0.260 0.000 1.070 401 S CB 0.981 64.102 63.200 -0.133 0.000 1.019 401 S HN 0.352 nan 8.310 nan 0.000 0.480 402 F N 1.079 121.053 119.950 0.039 0.000 2.578 402 F HA 0.515 5.040 4.527 -0.005 0.000 0.311 402 F C 0.319 176.034 175.800 -0.141 0.000 1.094 402 F CA -1.129 56.872 58.000 0.001 0.000 0.923 402 F CB 1.337 40.376 39.000 0.064 0.000 1.230 402 F HN 0.178 nan 8.300 nan 0.000 0.450 403 R N 3.423 123.898 120.500 -0.041 0.000 2.297 403 R HA 0.669 5.006 4.340 -0.004 0.000 0.308 403 R C -0.642 175.400 176.300 -0.430 0.000 1.029 403 R CA -0.448 55.428 56.100 -0.373 0.000 0.929 403 R CB 1.169 31.091 30.300 -0.630 0.000 1.046 403 R HN 0.858 nan 8.270 nan 0.000 0.461 404 I N -1.229 118.968 120.570 -0.622 0.000 2.865 404 I HA 0.441 4.608 4.170 -0.004 0.000 0.302 404 I C -0.494 175.087 176.117 -0.892 0.000 1.140 404 I CA -0.909 60.079 61.300 -0.520 0.000 1.021 404 I CB 2.879 40.757 38.000 -0.204 0.000 1.233 404 I HN 0.420 nan 8.210 nan 0.000 0.427 405 H N 2.185 121.109 119.070 -0.243 0.000 2.380 405 H HA 0.381 4.934 4.556 -0.004 0.000 0.231 405 H C -2.702 172.683 175.328 0.095 0.000 1.415 405 H CA -1.509 54.337 56.048 -0.336 0.000 1.433 405 H CB 0.801 30.064 29.762 -0.831 0.000 1.544 405 H HN 0.374 nan 8.280 nan 0.000 0.503 406 P HA 0.056 nan 4.420 nan 0.000 0.271 406 P C 0.871 178.338 177.300 0.278 0.000 1.218 406 P CA -0.013 63.212 63.100 0.209 0.000 0.780 406 P CB 1.514 33.206 31.700 -0.013 0.000 0.901 407 E N 0.701 121.024 120.200 0.205 0.000 2.371 407 E HA -0.024 4.323 4.350 -0.004 0.000 0.194 407 E C -0.064 176.570 176.600 0.057 0.000 1.012 407 E CA 0.750 57.221 56.400 0.120 0.000 0.860 407 E CB -0.005 29.760 29.700 0.108 0.000 0.811 407 E HN 0.540 nan 8.360 nan 0.000 0.502 408 N N -0.967 117.790 118.700 0.095 0.000 2.525 408 N HA 0.205 4.942 4.740 -0.004 0.000 0.270 408 N C -1.342 174.236 175.510 0.114 0.000 1.321 408 N CA -0.641 52.459 53.050 0.083 0.000 0.797 408 N CB 2.452 40.995 38.487 0.093 0.000 1.529 408 N HN -0.238 nan 8.380 nan 0.000 0.491 409 V N 1.912 121.885 119.914 0.099 0.000 2.673 409 V HA -0.072 4.046 4.120 -0.004 0.000 0.303 409 V C -0.359 175.912 176.094 0.294 0.000 1.046 409 V CA 0.467 62.846 62.300 0.133 0.000 1.126 409 V CB -0.360 31.532 31.823 0.114 0.000 0.934 409 V HN 0.545 nan 8.190 nan 0.000 0.487 410 Y N 5.138 125.505 120.300 0.111 0.000 2.594 410 Y HA 0.140 4.686 4.550 -0.007 0.000 0.344 410 Y C 1.381 177.394 175.900 0.188 0.000 1.185 410 Y CA -0.938 57.244 58.100 0.137 0.000 1.565 410 Y CB -0.769 37.779 38.460 0.147 0.000 1.415 410 Y HN 0.818 nan 8.280 nan 0.000 0.488 411 N N 1.230 120.058 118.700 0.214 0.000 2.238 411 N HA 0.248 4.986 4.740 -0.004 0.000 0.222 411 N C -0.484 175.027 175.510 0.001 0.000 1.133 411 N CA 0.031 53.136 53.050 0.091 0.000 0.854 411 N CB 0.505 39.031 38.487 0.066 0.000 1.041 411 N HN 0.250 nan 8.380 nan 0.000 0.510 412 I N 1.256 121.826 120.570 -0.001 0.000 2.465 412 I HA 0.365 4.533 4.170 -0.004 0.000 0.291 412 I C -1.339 174.741 176.117 -0.061 0.000 1.014 412 I CA -1.230 60.036 61.300 -0.056 0.000 1.093 412 I CB 2.149 40.111 38.000 -0.064 0.000 1.267 412 I HN 0.020 nan 8.210 nan 0.000 0.431 413 L N 6.171 127.343 121.223 -0.085 0.000 2.385 413 L HA 0.635 4.973 4.340 -0.004 0.000 0.273 413 L C -0.421 176.443 176.870 -0.008 0.000 0.990 413 L CA -0.216 54.595 54.840 -0.049 0.000 0.821 413 L CB 1.812 43.798 42.059 -0.121 0.000 1.279 413 L HN 0.671 nan 8.230 nan 0.000 0.412 414 S N 4.899 120.589 115.700 -0.017 0.000 2.500 414 S HA 0.952 5.419 4.470 -0.004 0.000 0.301 414 S C -1.119 173.493 174.600 0.020 0.000 1.092 414 S CA -0.444 57.738 58.200 -0.030 0.000 1.030 414 S CB 1.708 64.852 63.200 -0.092 0.000 1.031 414 S HN 0.612 nan 8.310 nan 0.000 0.483 415 V N 2.310 122.262 119.914 0.064 0.000 2.760 415 V HA 0.691 4.808 4.120 -0.004 0.000 0.309 415 V C -0.622 175.490 176.094 0.030 0.000 1.077 415 V CA -0.840 61.494 62.300 0.057 0.000 0.910 415 V CB 1.728 33.631 31.823 0.134 0.000 1.008 415 V HN 1.035 nan 8.190 nan 0.000 0.424 416 K N 2.326 122.712 120.400 -0.023 0.000 2.637 416 K HA 0.755 5.073 4.320 -0.004 0.000 0.248 416 K C -1.126 175.452 176.600 -0.038 0.000 0.971 416 K CA 0.002 56.276 56.287 -0.022 0.000 0.858 416 K CB 1.811 34.288 32.500 -0.038 0.000 1.170 416 K HN 0.966 nan 8.250 nan 0.000 0.443 417 S N 2.886 118.588 115.700 0.003 0.000 2.611 417 S HA 0.330 4.798 4.470 -0.004 0.000 0.270 417 S C -1.605 173.036 174.600 0.068 0.000 1.131 417 S CA -0.924 57.295 58.200 0.032 0.000 0.826 417 S CB 0.992 64.209 63.200 0.028 0.000 1.095 417 S HN 0.694 nan 8.310 nan 0.000 0.461 418 N N 1.378 120.132 118.700 0.090 0.000 2.445 418 N HA 0.211 4.949 4.740 -0.004 0.000 0.264 418 N C -0.227 175.352 175.510 0.116 0.000 1.227 418 N CA -0.051 53.052 53.050 0.088 0.000 0.963 418 N CB 0.308 38.840 38.487 0.075 0.000 1.188 418 N HN 0.807 nan 8.380 nan 0.000 0.491 419 Q N -0.795 119.058 119.800 0.088 0.000 2.408 419 Q HA -0.186 4.152 4.340 -0.004 0.000 0.290 419 Q C -0.830 175.241 176.000 0.117 0.000 1.221 419 Q CA 0.033 55.886 55.803 0.085 0.000 0.895 419 Q CB -0.991 27.791 28.738 0.074 0.000 1.241 419 Q HN 0.354 nan 8.270 nan 0.000 0.494 420 V N 0.456 120.441 119.914 0.119 0.000 2.637 420 V HA 0.222 4.339 4.120 -0.004 0.000 0.296 420 V C 0.321 176.465 176.094 0.083 0.000 1.046 420 V CA 0.235 62.615 62.300 0.133 0.000 1.066 420 V CB 1.351 33.240 31.823 0.109 0.000 0.968 420 V HN 0.131 nan 8.190 nan 0.000 0.483 421 K N 4.773 125.225 120.400 0.087 0.000 2.502 421 K HA 0.747 5.064 4.320 -0.004 0.000 0.254 421 K C -1.117 175.508 176.600 0.041 0.000 0.947 421 K CA -0.249 56.057 56.287 0.032 0.000 0.834 421 K CB 2.113 34.625 32.500 0.021 0.000 1.112 421 K HN 0.685 nan 8.250 nan 0.000 0.427 422 L N 2.212 123.431 121.223 -0.008 0.000 2.408 422 L HA 0.559 4.897 4.340 -0.004 0.000 0.268 422 L C -1.230 175.590 176.870 -0.084 0.000 0.986 422 L CA -0.219 54.628 54.840 0.012 0.000 0.820 422 L CB 1.526 43.631 42.059 0.076 0.000 1.303 422 L HN 0.801 nan 8.230 nan 0.000 0.411 423 E N 3.580 123.727 120.200 -0.089 0.000 2.369 423 E HA 0.685 5.033 4.350 -0.004 0.000 0.270 423 E C -1.784 174.683 176.600 -0.222 0.000 0.909 423 E CA -1.016 55.237 56.400 -0.244 0.000 0.775 423 E CB 2.657 32.118 29.700 -0.397 0.000 1.270 423 E HN 0.301 nan 8.360 nan 0.000 0.445 424 V N 1.998 121.724 119.914 -0.315 0.000 2.531 424 V HA 0.416 4.533 4.120 -0.004 0.000 0.301 424 V C -1.267 174.582 176.094 -0.408 0.000 1.034 424 V CA -0.720 61.432 62.300 -0.246 0.000 0.865 424 V CB 0.938 32.649 31.823 -0.186 0.000 0.995 424 V HN 0.570 nan 8.190 nan 0.000 0.424 425 F N 1.697 121.640 119.950 -0.012 0.000 2.444 425 F HA 0.460 4.985 4.527 -0.003 0.000 0.342 425 F C 0.794 176.612 175.800 0.030 0.000 1.121 425 F CA -0.679 57.313 58.000 -0.013 0.000 0.997 425 F CB 1.287 40.262 39.000 -0.042 0.000 1.130 425 F HN 0.455 nan 8.300 nan 0.000 0.454 426 E N 3.560 123.876 120.200 0.194 0.000 2.414 426 E HA 0.211 4.558 4.350 -0.004 0.000 0.263 426 E C -0.826 175.854 176.600 0.134 0.000 1.000 426 E CA 0.002 56.506 56.400 0.174 0.000 0.914 426 E CB 0.737 30.511 29.700 0.123 0.000 0.948 426 E HN 0.467 nan 8.360 nan 0.000 0.444 427 L N 2.720 123.999 121.223 0.092 0.000 2.334 427 L HA 0.300 4.637 4.340 -0.004 0.000 0.276 427 L C 0.511 177.384 176.870 0.005 0.000 1.014 427 L CA -0.678 54.134 54.840 -0.046 0.000 0.815 427 L CB 1.409 43.284 42.059 -0.307 0.000 1.268 427 L HN 0.547 nan 8.230 nan 0.000 0.428 428 E N 2.779 122.964 120.200 -0.025 0.000 2.442 428 E HA -0.075 4.272 4.350 -0.004 0.000 0.262 428 E C -0.433 176.210 176.600 0.072 0.000 1.004 428 E CA -0.229 56.185 56.400 0.025 0.000 0.928 428 E CB 0.677 30.383 29.700 0.010 0.000 0.937 428 E HN 0.481 nan 8.360 nan 0.000 0.446 429 N N 4.415 123.171 118.700 0.093 0.000 2.430 429 N HA 0.007 4.744 4.740 -0.004 0.000 0.265 429 N C 0.956 176.467 175.510 0.001 0.000 1.100 429 N CA -0.075 53.037 53.050 0.104 0.000 0.961 429 N CB 0.577 39.157 38.487 0.155 0.000 1.075 429 N HN 0.577 nan 8.380 nan 0.000 0.478 430 I N 0.738 121.189 120.570 -0.199 0.000 3.291 430 I HA 0.096 4.264 4.170 -0.004 0.000 0.279 430 I C 0.599 176.468 176.117 -0.413 0.000 1.294 430 I CA 0.069 61.161 61.300 -0.346 0.000 1.428 430 I CB -0.114 37.544 38.000 -0.570 0.000 1.070 430 I HN 0.400 nan 8.210 nan 0.000 0.478 431 W N 0.708 122.070 121.300 0.103 0.000 2.574 431 W HA 0.373 5.031 4.660 -0.004 0.000 0.282 431 W C 0.732 177.291 176.519 0.066 0.000 1.197 431 W CA -0.301 57.090 57.345 0.076 0.000 1.376 431 W CB 0.151 29.650 29.460 0.066 0.000 1.091 431 W HN 0.093 nan 8.180 nan 0.000 0.569 432 L N 0.000 121.372 121.223 0.248 0.000 2.949 432 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 432 L CA 0.000 54.936 54.840 0.161 0.000 0.813 432 L CB 0.000 42.157 42.059 0.162 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502