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_B 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 0.000 176.676 176.870 -0.324 0.000 1.165 1 L CA 0.000 54.684 54.840 -0.261 0.000 0.813 1 L CB 0.000 41.809 42.059 -0.417 0.000 0.961 2 F N 2.071 122.053 119.950 0.055 0.000 2.811 2 F HA 0.308 4.831 4.527 -0.007 0.000 0.301 2 F C 0.925 176.758 175.800 0.055 0.000 1.151 2 F CA -0.161 57.880 58.000 0.070 0.000 1.412 2 F CB 0.116 39.181 39.000 0.108 0.000 1.113 2 F HN -0.116 nan 8.300 nan 0.000 0.579 3 K N 2.452 122.882 120.400 0.049 0.000 2.436 3 K HA 0.063 4.379 4.320 -0.007 0.000 0.282 3 K C -2.367 173.941 176.600 -0.487 0.000 1.044 3 K CA -1.628 54.339 56.287 -0.532 0.000 1.028 3 K CB -0.080 32.141 32.500 -0.464 0.000 0.919 3 K HN -0.141 nan 8.250 nan 0.000 0.474 4 P HA -0.047 nan 4.420 nan 0.000 0.267 4 P C 0.017 177.363 177.300 0.076 0.000 1.200 4 P CA 0.002 62.936 63.100 -0.276 0.000 0.772 4 P CB 0.552 32.126 31.700 -0.211 0.000 0.855 5 N N 1.147 119.904 118.700 0.095 0.000 2.290 5 N HA -0.089 4.647 4.740 -0.007 0.000 0.179 5 N C 0.841 176.560 175.510 0.349 0.000 1.016 5 N CA 1.378 54.597 53.050 0.283 0.000 0.871 5 N CB 0.065 38.713 38.487 0.268 0.000 0.987 5 N HN 0.621 nan 8.380 nan 0.000 0.431 6 Y N -1.961 118.487 120.300 0.245 0.000 2.767 6 Y HA 0.426 4.972 4.550 -0.007 0.000 0.254 6 Y C -0.068 175.861 175.900 0.048 0.000 1.133 6 Y CA -0.793 57.340 58.100 0.054 0.000 1.225 6 Y CB -0.653 37.776 38.460 -0.051 0.000 1.312 6 Y HN -0.113 nan 8.280 nan 0.000 0.560 7 H N 0.791 119.908 119.070 0.079 0.000 2.502 7 H HA 0.251 4.803 4.556 -0.007 0.000 0.338 7 H C -1.143 174.454 175.328 0.450 0.000 1.155 7 H CA -0.992 55.171 56.048 0.192 0.000 1.237 7 H CB 2.153 31.934 29.762 0.031 0.000 1.534 7 H HN 0.199 nan 8.280 nan 0.000 0.523 8 F N 3.798 123.934 119.950 0.310 0.000 2.456 8 F HA 0.228 4.751 4.527 -0.007 0.000 0.358 8 F C -0.812 175.095 175.800 0.178 0.000 1.095 8 F CA -0.374 57.737 58.000 0.184 0.000 1.216 8 F CB -0.060 38.698 39.000 -0.403 0.000 1.125 8 F HN 0.421 nan 8.300 nan 0.000 0.549 9 F N 5.489 124.802 119.950 -1.062 0.000 2.668 9 F HA 0.705 5.228 4.527 -0.007 0.000 0.309 9 F C -3.178 171.972 175.800 -1.083 0.000 1.117 9 F CA -3.019 54.446 58.000 -0.892 0.000 0.951 9 F CB 0.378 38.939 39.000 -0.732 0.000 1.323 9 F HN 0.198 nan 8.300 nan 0.000 0.451 10 P HA 0.265 nan 4.420 nan 0.000 0.274 10 P C 1.001 177.905 177.300 -0.661 0.000 1.237 10 P CA -0.313 62.416 63.100 -0.618 0.000 0.793 10 P CB 1.455 33.053 31.700 -0.169 0.000 0.977 11 I N -1.832 118.342 120.570 -0.660 0.000 2.614 11 I HA 0.027 4.193 4.170 -0.007 0.000 0.258 11 I C 0.695 176.706 176.117 -0.176 0.000 1.189 11 I CA 1.119 62.088 61.300 -0.553 0.000 1.462 11 I CB -0.285 37.382 38.000 -0.556 0.000 1.092 11 I HN 0.316 nan 8.210 nan 0.000 0.442 12 T N -0.621 113.955 114.554 0.036 0.000 2.907 12 T HA 0.531 4.877 4.350 -0.007 0.000 0.344 12 T C -0.336 174.571 174.700 0.345 0.000 1.675 12 T CA 0.262 62.484 62.100 0.204 0.000 1.076 12 T CB 0.863 69.814 68.868 0.139 0.000 1.483 12 T HN 1.073 nan 8.240 nan 0.000 0.487 13 G N 2.249 111.252 108.800 0.339 0.000 2.584 13 G HA2 -0.113 3.843 3.960 -0.007 0.000 0.229 13 G HA3 -0.113 3.843 3.960 -0.007 0.000 0.229 13 G C -0.819 174.362 174.900 0.469 0.000 1.320 13 G CA 0.027 45.331 45.100 0.340 0.000 0.891 13 G HN 1.117 nan 8.290 nan 0.000 0.573 14 W N 1.179 122.649 121.300 0.284 0.000 2.478 14 W HA 0.741 5.396 4.660 -0.007 0.000 0.318 14 W C -0.504 176.261 176.519 0.411 0.000 1.062 14 W CA -0.974 56.548 57.345 0.296 0.000 1.210 14 W CB 1.270 30.850 29.460 0.199 0.000 1.325 14 W HN 0.792 nan 8.180 nan 0.000 0.496 15 M N 8.398 127.780 119.600 -0.364 0.000 2.259 15 M HA 0.187 4.663 4.480 -0.007 0.000 0.304 15 M C -0.385 175.490 176.300 -0.709 0.000 1.019 15 M CA -0.299 54.863 55.300 -0.229 0.000 0.922 15 M CB 1.329 33.852 32.600 -0.128 0.000 1.600 15 M HN 0.644 nan 8.290 nan 0.000 0.433 16 N N 2.403 120.751 118.700 -0.586 0.000 2.677 16 N HA 0.276 5.012 4.740 -0.007 0.000 0.256 16 N C -1.038 173.974 175.510 -0.830 0.000 1.441 16 N CA -0.407 51.852 53.050 -1.319 0.000 0.902 16 N CB -0.367 37.420 38.487 -1.167 0.000 1.540 16 N HN 0.469 nan 8.380 nan 0.000 0.382 17 D N 2.858 122.934 120.400 -0.539 0.000 2.571 17 D HA 0.128 4.764 4.640 -0.007 0.000 0.231 17 D C -2.023 174.148 176.300 -0.215 0.000 1.133 17 D CA -0.256 53.567 54.000 -0.296 0.000 0.862 17 D CB -0.116 40.580 40.800 -0.173 0.000 1.179 17 D HN 0.308 nan 8.370 nan 0.000 0.474 18 P HA 0.068 nan 4.420 nan 0.000 0.268 18 P C -0.550 176.595 177.300 -0.259 0.000 1.204 18 P CA -0.216 62.782 63.100 -0.170 0.000 0.768 18 P CB 0.764 32.385 31.700 -0.132 0.000 0.842 19 N N 0.979 119.456 118.700 -0.372 0.000 2.321 19 N HA 0.410 5.146 4.740 -0.007 0.000 0.290 19 N C 0.629 175.922 175.510 -0.362 0.000 1.212 19 N CA -0.096 52.597 53.050 -0.594 0.000 0.767 19 N CB 1.413 38.973 38.487 -1.546 0.000 1.494 19 N HN 0.589 nan 8.380 nan 0.000 0.479 20 G N 0.498 109.155 108.800 -0.238 0.000 2.341 20 G HA2 -0.261 3.695 3.960 -0.007 0.000 0.292 20 G HA3 -0.261 3.695 3.960 -0.007 0.000 0.292 20 G C -0.214 174.785 174.900 0.165 0.000 1.021 20 G CA 0.127 45.245 45.100 0.030 0.000 0.905 20 G HN 0.457 nan 8.290 nan 0.000 0.508 21 L N -0.392 120.795 121.223 -0.060 0.000 2.477 21 L HA 0.528 4.864 4.340 -0.007 0.000 0.272 21 L C 0.801 177.681 176.870 0.016 0.000 1.157 21 L CA 0.185 54.819 54.840 -0.343 0.000 0.889 21 L CB 0.624 42.087 42.059 -0.994 0.000 1.158 21 L HN 0.357 nan 8.230 nan 0.000 0.473 22 I N 3.045 123.846 120.570 0.385 0.000 2.775 22 I HA 0.322 4.488 4.170 -0.007 0.000 0.295 22 I C -1.503 175.154 176.117 0.899 0.000 1.287 22 I CA -0.659 61.057 61.300 0.692 0.000 1.029 22 I CB 2.555 40.845 38.000 0.482 0.000 1.282 22 I HN 0.340 nan 8.210 nan 0.000 0.426 23 F N 7.713 128.045 119.950 0.638 0.000 2.371 23 F HA 0.504 5.027 4.527 -0.007 0.000 0.363 23 F C -1.436 174.611 175.800 0.412 0.000 1.122 23 F CA -0.194 57.993 58.000 0.313 0.000 1.129 23 F CB 0.677 39.661 39.000 -0.028 0.000 1.173 23 F HN 0.496 nan 8.300 nan 0.000 0.489 24 W N 8.102 129.233 121.300 -0.282 0.000 3.042 24 W HA 0.392 5.048 4.660 -0.007 0.000 0.337 24 W C -0.543 175.809 176.519 -0.277 0.000 1.086 24 W CA -1.444 55.805 57.345 -0.159 0.000 1.236 24 W CB 1.053 30.499 29.460 -0.023 0.000 1.381 24 W HN 0.602 nan 8.180 nan 0.000 0.472 25 K N 4.825 124.774 120.400 -0.751 0.000 3.311 25 K HA -0.185 4.131 4.320 -0.007 0.000 0.270 25 K C 0.937 177.245 176.600 -0.486 0.000 0.927 25 K CA 1.443 57.311 56.287 -0.699 0.000 0.706 25 K CB -1.343 30.544 32.500 -1.020 0.000 1.418 25 K HN 1.308 nan 8.250 nan 0.000 0.459 26 G N -0.473 107.906 108.800 -0.701 0.000 2.159 26 G HA2 -0.337 3.619 3.960 -0.007 0.000 0.256 26 G HA3 -0.337 3.619 3.960 -0.007 0.000 0.256 26 G C -0.172 174.406 174.900 -0.537 0.000 0.977 26 G CA 0.862 45.637 45.100 -0.541 0.000 0.652 26 G HN 0.374 nan 8.290 nan 0.000 0.531 27 K N -0.810 119.204 120.400 -0.644 0.000 2.435 27 K HA 0.538 4.854 4.320 -0.007 0.000 0.251 27 K C -1.150 175.395 176.600 -0.091 0.000 0.954 27 K CA -1.010 55.146 56.287 -0.219 0.000 0.820 27 K CB 1.648 34.128 32.500 -0.033 0.000 1.292 27 K HN 0.073 nan 8.250 nan 0.000 0.436 28 Y N 1.357 121.816 120.300 0.265 0.000 2.404 28 Y HA 0.161 4.707 4.550 -0.007 0.000 0.344 28 Y C 0.111 176.285 175.900 0.456 0.000 0.995 28 Y CA -0.255 58.138 58.100 0.487 0.000 1.201 28 Y CB 0.354 38.984 38.460 0.285 0.000 1.151 28 Y HN 0.428 nan 8.280 nan 0.000 0.517 29 H N 3.454 122.916 119.070 0.653 0.000 2.458 29 H HA 0.505 5.057 4.556 -0.006 0.000 0.330 29 H C -0.598 174.933 175.328 0.338 0.000 1.111 29 H CA -0.702 55.610 56.048 0.439 0.000 1.245 29 H CB 1.346 31.316 29.762 0.346 0.000 1.456 29 H HN 0.660 nan 8.280 nan 0.000 0.488 30 M N 4.197 123.887 119.600 0.150 0.000 2.204 30 M HA 0.435 4.911 4.480 -0.007 0.000 0.293 30 M C -1.788 174.335 176.300 -0.297 0.000 0.994 30 M CA -0.450 54.777 55.300 -0.123 0.000 0.925 30 M CB 0.829 33.169 32.600 -0.434 0.000 1.577 30 M HN 0.384 nan 8.290 nan 0.000 0.439 31 F N 3.685 123.536 119.950 -0.164 0.000 2.461 31 F HA 0.797 5.320 4.527 -0.006 0.000 0.332 31 F C -0.637 174.974 175.800 -0.315 0.000 1.073 31 F CA -0.333 57.488 58.000 -0.297 0.000 1.017 31 F CB 1.338 40.081 39.000 -0.428 0.000 1.301 31 F HN 0.569 nan 8.300 nan 0.000 0.492 32 Y N -2.015 118.118 120.300 -0.277 0.000 2.565 32 Y HA 0.375 4.921 4.550 -0.006 0.000 0.330 32 Y C -1.361 174.388 175.900 -0.252 0.000 1.150 32 Y CA -1.733 56.175 58.100 -0.320 0.000 1.055 32 Y CB 0.486 38.835 38.460 -0.186 0.000 1.337 32 Y HN 0.395 nan 8.280 nan 0.000 0.457 33 Q N 2.585 122.336 119.800 -0.082 0.000 2.255 33 Q HA 0.091 4.427 4.340 -0.007 0.000 0.280 33 Q C -1.551 174.650 176.000 0.335 0.000 1.068 33 Q CA 0.665 56.505 55.803 0.062 0.000 0.911 33 Q CB 0.688 29.468 28.738 0.069 0.000 1.157 33 Q HN 0.747 nan 8.270 nan 0.000 0.380 34 Y N 3.020 123.400 120.300 0.132 0.000 2.433 34 Y HA 0.283 4.829 4.550 -0.007 0.000 0.337 34 Y C -1.198 174.787 175.900 0.142 0.000 1.026 34 Y CA -1.814 56.407 58.100 0.202 0.000 1.037 34 Y CB 1.452 39.946 38.460 0.058 0.000 1.245 34 Y HN 0.511 nan 8.280 nan 0.000 0.443 35 N N 7.886 126.594 118.700 0.014 0.000 2.569 35 N HA 0.412 5.148 4.740 -0.007 0.000 0.254 35 N C -2.400 172.851 175.510 -0.432 0.000 1.004 35 N CA -2.560 50.355 53.050 -0.224 0.000 0.904 35 N CB 1.981 40.431 38.487 -0.061 0.000 1.165 35 N HN 0.326 nan 8.380 nan 0.000 0.513 36 P HA -0.044 nan 4.420 nan 0.000 0.230 36 P C 0.690 177.922 177.300 -0.114 0.000 1.158 36 P CA 0.703 63.517 63.100 -0.476 0.000 0.769 36 P CB 0.544 32.008 31.700 -0.394 0.000 0.807 37 R N 0.605 121.054 120.500 -0.086 0.000 2.115 37 R HA 0.013 4.349 4.340 -0.007 0.000 0.226 37 R C 0.628 176.942 176.300 0.024 0.000 1.100 37 R CA 1.028 57.117 56.100 -0.019 0.000 0.980 37 R CB -0.192 30.092 30.300 -0.027 0.000 0.875 37 R HN 0.375 nan 8.270 nan 0.000 0.445 38 K N -1.559 118.872 120.400 0.053 0.000 2.660 38 K HA 0.210 4.526 4.320 -0.007 0.000 0.285 38 K C -2.910 173.792 176.600 0.171 0.000 0.997 38 K CA -1.482 54.860 56.287 0.091 0.000 0.861 38 K CB 1.321 33.856 32.500 0.058 0.000 1.469 38 K HN -0.313 nan 8.250 nan 0.000 0.395 39 P HA 0.108 nan 4.420 nan 0.000 0.237 39 P C -1.087 176.441 177.300 0.380 0.000 1.723 39 P CA 0.338 63.624 63.100 0.310 0.000 0.882 39 P CB 0.041 31.853 31.700 0.187 0.000 1.810 40 E N -0.590 119.766 120.200 0.259 0.000 2.390 40 E HA 0.155 4.501 4.350 -0.007 0.000 0.277 40 E C -1.135 175.253 176.600 -0.354 0.000 0.939 40 E CA -0.756 55.616 56.400 -0.048 0.000 0.769 40 E CB 1.242 30.916 29.700 -0.043 0.000 1.251 40 E HN 0.110 nan 8.360 nan 0.000 0.450 41 W N 1.389 122.013 121.300 -1.127 0.000 2.210 41 W HA 0.408 5.063 4.660 -0.007 0.000 0.330 41 W C 0.400 176.712 176.519 -0.346 0.000 1.334 41 W CA 1.515 58.283 57.345 -0.962 0.000 1.227 41 W CB 0.575 29.533 29.460 -0.836 0.000 1.178 41 W HN 0.596 nan 8.180 nan 0.000 0.560 42 G N 3.357 111.636 108.800 -0.867 0.000 2.358 42 G HA2 0.080 4.036 3.960 -0.007 0.000 0.303 42 G HA3 0.080 4.036 3.960 -0.007 0.000 0.303 42 G C -0.672 173.904 174.900 -0.539 0.000 1.537 42 G CA -0.623 44.062 45.100 -0.693 0.000 0.928 42 G HN 0.765 nan 8.290 nan 0.000 0.656 43 N N -0.712 117.765 118.700 -0.372 0.000 2.705 43 N HA -0.171 4.565 4.740 -0.007 0.000 0.255 43 N C 0.403 175.819 175.510 -0.157 0.000 1.008 43 N CA 0.653 53.597 53.050 -0.177 0.000 0.742 43 N CB -0.641 37.787 38.487 -0.099 0.000 0.906 43 N HN 0.597 nan 8.380 nan 0.000 0.541 44 I N 0.541 121.007 120.570 -0.174 0.000 2.496 44 I HA 0.081 4.247 4.170 -0.007 0.000 0.285 44 I C 1.130 177.284 176.117 0.063 0.000 1.080 44 I CA -0.206 61.045 61.300 -0.082 0.000 1.404 44 I CB 0.115 38.094 38.000 -0.034 0.000 1.403 44 I HN 0.307 nan 8.210 nan 0.000 0.539 45 C N 5.903 125.229 119.300 0.044 0.000 2.505 45 C HA 0.493 4.949 4.460 -0.007 0.000 0.358 45 C C -0.343 174.766 174.990 0.199 0.000 1.226 45 C CA -0.691 58.334 59.018 0.013 0.000 1.900 45 C CB 1.615 29.240 27.740 -0.191 0.000 2.306 45 C HN 0.688 nan 8.230 nan 0.000 0.512 46 W N 1.508 122.659 121.300 -0.248 0.000 2.291 46 W HA 0.526 5.183 4.660 -0.005 0.000 0.312 46 W C 0.609 176.940 176.519 -0.312 0.000 1.061 46 W CA -0.358 56.828 57.345 -0.265 0.000 1.296 46 W CB 0.382 29.638 29.460 -0.340 0.000 1.223 46 W HN 0.925 nan 8.180 nan 0.000 0.421 47 G N 1.415 109.927 108.800 -0.480 0.000 2.599 47 G HA2 0.336 4.292 3.960 -0.007 0.000 0.264 47 G HA3 0.336 4.292 3.960 -0.007 0.000 0.264 47 G C -1.406 173.123 174.900 -0.619 0.000 1.200 47 G CA -0.341 44.215 45.100 -0.907 0.000 0.896 47 G HN 0.615 nan 8.290 nan 0.000 0.536 48 H N -1.057 117.789 119.070 -0.373 0.000 2.966 48 H HA 0.543 5.095 4.556 -0.007 0.000 0.347 48 H C -0.720 174.567 175.328 -0.068 0.000 1.048 48 H CA -0.580 55.304 56.048 -0.275 0.000 1.295 48 H CB 1.590 31.271 29.762 -0.135 0.000 1.744 48 H HN 0.805 nan 8.280 nan 0.000 0.513 49 A N 3.961 126.782 122.820 0.002 0.000 2.527 49 A HA 0.715 5.031 4.320 -0.007 0.000 0.293 49 A C -1.560 175.999 177.584 -0.041 0.000 1.117 49 A CA -0.589 51.395 52.037 -0.089 0.000 0.723 49 A CB 2.125 20.860 19.000 -0.442 0.000 1.313 49 A HN 0.423 nan 8.150 nan 0.000 0.411 50 V N 0.642 120.596 119.914 0.068 0.000 2.971 50 V HA 0.847 4.963 4.120 -0.007 0.000 0.309 50 V C -0.650 175.485 176.094 0.069 0.000 1.130 50 V CA 0.397 62.705 62.300 0.014 0.000 0.964 50 V CB 2.422 34.049 31.823 -0.327 0.000 1.029 50 V HN 1.878 nan 8.190 nan 0.000 0.427 51 S N 2.573 118.212 115.700 -0.103 0.000 2.588 51 S HA 0.556 5.022 4.470 -0.007 0.000 0.275 51 S C -0.386 174.161 174.600 -0.089 0.000 1.130 51 S CA -0.658 57.343 58.200 -0.332 0.000 0.855 51 S CB 1.954 64.497 63.200 -1.095 0.000 1.116 51 S HN 0.628 nan 8.310 nan 0.000 0.472 52 D N 0.798 121.157 120.400 -0.069 0.000 2.323 52 D HA 0.098 4.734 4.640 -0.007 0.000 0.209 52 D C 0.345 176.750 176.300 0.175 0.000 0.973 52 D CA 1.097 55.140 54.000 0.072 0.000 0.874 52 D CB 0.012 40.815 40.800 0.005 0.000 0.930 52 D HN 0.801 nan 8.370 nan 0.000 0.521 53 D N -1.017 119.341 120.400 -0.071 0.000 2.672 53 D HA 0.036 4.672 4.640 -0.007 0.000 0.287 53 D C 1.010 176.968 176.300 -0.570 0.000 1.559 53 D CA -0.363 53.512 54.000 -0.208 0.000 0.796 53 D CB -0.595 40.127 40.800 -0.131 0.000 1.181 53 D HN 0.005 nan 8.370 nan 0.000 0.458 54 L N -0.656 120.028 121.223 -0.897 0.000 4.813 54 L HA -0.299 4.037 4.340 -0.007 0.000 0.434 54 L C 0.512 176.942 176.870 -0.733 0.000 1.106 54 L CA 0.776 55.064 54.840 -0.919 0.000 0.991 54 L CB -1.457 40.105 42.059 -0.828 0.000 2.005 54 L HN 0.202 nan 8.230 nan 0.000 0.817 55 V N -2.862 116.547 119.914 -0.842 0.000 3.102 55 V HA 0.117 4.233 4.120 -0.007 0.000 0.225 55 V C 1.023 176.590 176.094 -0.877 0.000 1.301 55 V CA 0.317 62.195 62.300 -0.703 0.000 1.308 55 V CB 0.201 31.666 31.823 -0.596 0.000 1.129 55 V HN 0.286 nan 8.190 nan 0.000 0.502 56 H N 0.214 118.906 119.070 -0.630 0.000 2.882 56 H HA 0.141 4.693 4.556 -0.007 0.000 0.258 56 H C -0.860 174.169 175.328 -0.498 0.000 1.579 56 H CA -0.613 55.144 56.048 -0.484 0.000 1.340 56 H CB -0.402 29.166 29.762 -0.322 0.000 1.645 56 H HN 0.385 nan 8.280 nan 0.000 0.541 57 W N 2.372 123.528 121.300 -0.240 0.000 2.202 57 W HA 0.299 4.955 4.660 -0.007 0.000 0.332 57 W C 0.628 177.067 176.519 -0.134 0.000 1.263 57 W CA -0.504 56.743 57.345 -0.162 0.000 1.223 57 W CB 0.833 30.267 29.460 -0.043 0.000 1.128 57 W HN 0.220 nan 8.180 nan 0.000 0.573 58 R N 1.481 122.090 120.500 0.182 0.000 2.561 58 R HA 0.296 4.632 4.340 -0.007 0.000 0.297 58 R C -1.085 175.288 176.300 0.122 0.000 0.969 58 R CA -1.273 54.905 56.100 0.130 0.000 0.879 58 R CB 1.462 31.808 30.300 0.075 0.000 1.178 58 R HN 0.518 nan 8.270 nan 0.000 0.445 59 H N 1.532 120.777 119.070 0.291 0.000 2.732 59 H HA 0.180 4.732 4.556 -0.007 0.000 0.351 59 H C -0.152 175.231 175.328 0.092 0.000 1.090 59 H CA 0.067 56.243 56.048 0.213 0.000 1.431 59 H CB 0.654 30.513 29.762 0.161 0.000 1.447 59 H HN -0.011 nan 8.280 nan 0.000 0.582 60 L N 3.554 124.870 121.223 0.155 0.000 2.256 60 L HA 0.434 4.770 4.340 -0.007 0.000 0.261 60 L C -2.002 174.947 176.870 0.131 0.000 1.022 60 L CA -2.859 52.009 54.840 0.046 0.000 0.828 60 L CB 0.817 42.732 42.059 -0.240 0.000 1.374 60 L HN 0.565 nan 8.230 nan 0.000 0.436 61 P HA 0.076 nan 4.420 nan 0.000 0.267 61 P C -0.590 176.856 177.300 0.243 0.000 1.200 61 P CA -0.310 62.912 63.100 0.203 0.000 0.772 61 P CB 0.284 32.112 31.700 0.212 0.000 0.855 62 V N 2.304 122.344 119.914 0.211 0.000 2.644 62 V HA -0.002 4.114 4.120 -0.007 0.000 0.305 62 V C 1.444 177.617 176.094 0.131 0.000 1.053 62 V CA 1.389 63.752 62.300 0.105 0.000 1.186 62 V CB 0.177 31.977 31.823 -0.038 0.000 0.895 62 V HN 0.793 nan 8.190 nan 0.000 0.490 63 A N 5.815 128.681 122.820 0.077 0.000 1.901 63 A HA 0.416 4.732 4.320 -0.007 0.000 0.210 63 A C 0.609 178.130 177.584 -0.105 0.000 1.208 63 A CA 0.510 52.601 52.037 0.091 0.000 0.644 63 A CB 0.156 19.134 19.000 -0.036 0.000 0.863 63 A HN 0.614 nan 8.150 nan 0.000 0.454 64 L N -0.335 120.718 121.223 -0.284 0.000 2.385 64 L HA 0.554 4.890 4.340 -0.007 0.000 0.273 64 L C -1.597 175.073 176.870 -0.333 0.000 0.990 64 L CA -0.733 53.890 54.840 -0.360 0.000 0.821 64 L CB 1.821 43.419 42.059 -0.769 0.000 1.279 64 L HN 0.304 nan 8.230 nan 0.000 0.412 65 Y N 2.186 122.412 120.300 -0.124 0.000 2.485 65 Y HA 0.498 5.044 4.550 -0.007 0.000 0.345 65 Y C -1.998 173.885 175.900 -0.028 0.000 0.998 65 Y CA -2.104 55.970 58.100 -0.044 0.000 1.059 65 Y CB 1.746 40.193 38.460 -0.022 0.000 1.234 65 Y HN 0.380 nan 8.280 nan 0.000 0.461 66 P HA 0.068 nan 4.420 nan 0.000 0.274 66 P C -0.369 177.036 177.300 0.174 0.000 1.231 66 P CA -0.091 63.168 63.100 0.266 0.000 0.790 66 P CB 1.365 33.215 31.700 0.249 0.000 0.951 67 D N 0.133 120.619 120.400 0.143 0.000 2.269 67 D HA -0.041 4.595 4.640 -0.007 0.000 0.208 67 D C 0.493 176.805 176.300 0.020 0.000 0.963 67 D CA 1.415 55.428 54.000 0.022 0.000 0.864 67 D CB 0.094 40.860 40.800 -0.057 0.000 0.936 67 D HN 0.615 nan 8.370 nan 0.000 0.505 68 D N -2.129 118.309 120.400 0.064 0.000 2.838 68 D HA 0.142 4.778 4.640 -0.007 0.000 0.334 68 D C 0.180 176.543 176.300 0.105 0.000 1.315 68 D CA -0.582 53.460 54.000 0.069 0.000 0.917 68 D CB 0.427 41.264 40.800 0.062 0.000 1.435 68 D HN -0.363 nan 8.370 nan 0.000 0.517 69 E N -1.052 119.195 120.200 0.078 0.000 2.358 69 E HA 0.043 4.389 4.350 -0.007 0.000 0.195 69 E C 1.288 177.920 176.600 0.054 0.000 1.010 69 E CA 1.469 57.901 56.400 0.054 0.000 0.856 69 E CB -0.286 29.432 29.700 0.029 0.000 0.795 69 E HN 0.602 nan 8.360 nan 0.000 0.504 70 T N -2.459 112.146 114.554 0.085 0.000 3.086 70 T HA 0.153 4.499 4.350 -0.007 0.000 0.250 70 T C 0.165 174.779 174.700 -0.143 0.000 1.074 70 T CA -0.231 61.862 62.100 -0.012 0.000 0.988 70 T CB -0.107 68.723 68.868 -0.063 0.000 0.988 70 T HN 0.000 nan 8.240 nan 0.000 0.530 71 H N 0.075 119.094 119.070 -0.086 0.000 2.754 71 H HA 0.799 5.351 4.556 -0.006 0.000 0.352 71 H C 0.276 175.544 175.328 -0.100 0.000 1.213 71 H CA -0.319 55.602 56.048 -0.212 0.000 1.244 71 H CB 1.683 31.218 29.762 -0.378 0.000 1.843 71 H HN 0.367 nan 8.280 nan 0.000 0.587 72 G N -0.458 108.299 108.800 -0.071 0.000 2.746 72 G HA2 0.443 4.399 3.960 -0.007 0.000 0.297 72 G HA3 0.443 4.399 3.960 -0.007 0.000 0.297 72 G C -1.549 173.409 174.900 0.096 0.000 1.426 72 G CA -0.613 44.515 45.100 0.046 0.000 0.989 72 G HN 0.492 nan 8.290 nan 0.000 0.520 73 V N 3.493 123.590 119.914 0.306 0.000 2.299 73 V HA 0.332 4.448 4.120 -0.007 0.000 0.255 73 V C -0.060 176.408 176.094 0.624 0.000 1.100 73 V CA -0.603 61.901 62.300 0.341 0.000 0.938 73 V CB -0.589 31.223 31.823 -0.018 0.000 1.139 73 V HN 0.496 nan 8.190 nan 0.000 0.490 74 F N 1.451 121.623 119.950 0.370 0.000 2.234 74 F HA 0.399 4.923 4.527 -0.006 0.000 0.292 74 F C 1.430 177.519 175.800 0.481 0.000 1.187 74 F CA -0.941 57.268 58.000 0.348 0.000 1.128 74 F CB 0.437 39.577 39.000 0.232 0.000 1.507 74 F HN 0.315 nan 8.300 nan 0.000 0.512 75 S N -0.757 115.218 115.700 0.459 0.000 2.584 75 S HA 0.565 5.031 4.470 -0.007 0.000 0.270 75 S C 0.367 175.208 174.600 0.401 0.000 1.346 75 S CA 0.287 58.663 58.200 0.294 0.000 1.018 75 S CB 0.825 64.068 63.200 0.072 0.000 0.899 75 S HN 0.947 nan 8.310 nan 0.000 0.542 76 G N 0.235 109.245 108.800 0.349 0.000 2.427 76 G HA2 0.542 4.498 3.960 -0.007 0.000 0.306 76 G HA3 0.542 4.498 3.960 -0.007 0.000 0.306 76 G C -1.189 173.856 174.900 0.242 0.000 1.280 76 G CA -0.149 45.168 45.100 0.361 0.000 0.837 76 G HN 0.987 nan 8.290 nan 0.000 0.482 77 S N -1.514 114.321 115.700 0.224 0.000 2.740 77 S HA 0.953 5.419 4.470 -0.007 0.000 0.300 77 S C -0.352 174.298 174.600 0.083 0.000 1.147 77 S CA 0.018 58.286 58.200 0.115 0.000 0.871 77 S CB 1.755 65.005 63.200 0.082 0.000 1.173 77 S HN 2.354 nan 8.310 nan 0.000 0.510 78 A N -0.003 122.836 122.820 0.032 0.000 2.435 78 A HA 0.898 5.214 4.320 -0.007 0.000 0.304 78 A C -1.155 176.290 177.584 -0.231 0.000 1.064 78 A CA -0.820 51.182 52.037 -0.060 0.000 0.727 78 A CB 1.684 20.683 19.000 -0.002 0.000 1.284 78 A HN 1.100 nan 8.150 nan 0.000 0.415 79 V N 0.472 120.138 119.914 -0.412 0.000 3.147 79 V HA 0.507 4.623 4.120 -0.007 0.000 0.306 79 V C -0.786 175.031 176.094 -0.463 0.000 1.209 79 V CA -0.553 61.171 62.300 -0.961 0.000 1.023 79 V CB 2.255 33.663 31.823 -0.692 0.000 1.059 79 V HN 1.025 nan 8.190 nan 0.000 0.435 80 E N 3.014 123.017 120.200 -0.328 0.000 2.158 80 E HA 0.593 4.939 4.350 -0.007 0.000 0.271 80 E C -1.100 175.704 176.600 0.339 0.000 0.911 80 E CA -0.632 55.918 56.400 0.250 0.000 0.767 80 E CB 1.508 31.533 29.700 0.542 0.000 1.120 80 E HN 0.565 nan 8.360 nan 0.000 0.405 81 K N 4.180 124.771 120.400 0.318 0.000 2.535 81 K HA 0.158 4.474 4.320 -0.007 0.000 0.250 81 K C -1.198 175.588 176.600 0.310 0.000 0.948 81 K CA -0.476 55.959 56.287 0.247 0.000 0.796 81 K CB 0.999 33.369 32.500 -0.217 0.000 1.216 81 K HN 0.617 nan 8.250 nan 0.000 0.432 82 D N 3.243 123.794 120.400 0.251 0.000 2.772 82 D HA -0.201 4.435 4.640 -0.007 0.000 0.233 82 D C 0.690 177.133 176.300 0.238 0.000 1.143 82 D CA 1.734 55.866 54.000 0.220 0.000 0.700 82 D CB -1.145 39.788 40.800 0.221 0.000 1.076 82 D HN 1.117 nan 8.370 nan 0.000 0.430 83 G N -0.675 108.280 108.800 0.259 0.000 2.245 83 G HA2 -0.393 3.563 3.960 -0.007 0.000 0.264 83 G HA3 -0.393 3.563 3.960 -0.007 0.000 0.264 83 G C 0.421 175.579 174.900 0.429 0.000 0.985 83 G CA 1.125 46.377 45.100 0.253 0.000 0.625 83 G HN 0.523 nan 8.290 nan 0.000 0.536 84 K N -0.132 120.534 120.400 0.443 0.000 2.090 84 K HA 0.673 4.989 4.320 -0.007 0.000 0.249 84 K C 0.250 177.045 176.600 0.326 0.000 0.995 84 K CA -0.749 55.772 56.287 0.389 0.000 0.914 84 K CB 1.316 33.910 32.500 0.157 0.000 1.057 84 K HN 0.194 nan 8.250 nan 0.000 0.462 85 M N 2.656 122.161 119.600 -0.158 0.000 2.157 85 M HA 0.318 4.794 4.480 -0.007 0.000 0.354 85 M C -1.628 174.492 176.300 -0.302 0.000 1.170 85 M CA -0.449 54.607 55.300 -0.407 0.000 1.060 85 M CB 0.361 32.331 32.600 -1.050 0.000 1.615 85 M HN 0.406 nan 8.290 nan 0.000 0.460 86 F N 5.185 124.989 119.950 -0.244 0.000 2.469 86 F HA 0.532 5.054 4.527 -0.008 0.000 0.332 86 F C -0.601 175.047 175.800 -0.253 0.000 1.103 86 F CA -0.590 57.277 58.000 -0.223 0.000 0.979 86 F CB 1.445 40.265 39.000 -0.300 0.000 1.137 86 F HN 0.411 nan 8.300 nan 0.000 0.463 87 L N 4.156 125.314 121.223 -0.108 0.000 2.307 87 L HA 0.716 5.052 4.340 -0.007 0.000 0.284 87 L C -0.917 175.910 176.870 -0.072 0.000 1.023 87 L CA -1.035 53.683 54.840 -0.204 0.000 0.810 87 L CB 1.631 43.341 42.059 -0.582 0.000 1.231 87 L HN 0.248 nan 8.230 nan 0.000 0.423 88 V N 3.425 123.311 119.914 -0.046 0.000 2.409 88 V HA 0.526 4.642 4.120 -0.007 0.000 0.291 88 V C -0.874 175.209 176.094 -0.017 0.000 1.020 88 V CA -0.672 61.558 62.300 -0.116 0.000 0.848 88 V CB 1.137 32.851 31.823 -0.182 0.000 0.990 88 V HN 0.668 nan 8.190 nan 0.000 0.430 89 Y N 0.918 121.104 120.300 -0.191 0.000 2.597 89 Y HA 0.757 5.303 4.550 -0.007 0.000 0.340 89 Y C -0.261 175.604 175.900 -0.059 0.000 1.097 89 Y CA -1.244 56.805 58.100 -0.085 0.000 1.037 89 Y CB 1.270 39.556 38.460 -0.289 0.000 1.305 89 Y HN 0.346 nan 8.280 nan 0.000 0.463 90 T N 2.758 117.416 114.554 0.174 0.000 2.794 90 T HA 0.170 4.516 4.350 -0.007 0.000 0.296 90 T C -1.438 173.452 174.700 0.316 0.000 0.949 90 T CA 0.040 62.214 62.100 0.122 0.000 1.101 90 T CB -0.140 68.831 68.868 0.173 0.000 0.905 90 T HN 0.536 nan 8.240 nan 0.000 0.516 91 Y N 4.006 124.320 120.300 0.023 0.000 2.328 91 Y HA 0.476 5.022 4.550 -0.007 0.000 0.337 91 Y C -0.832 175.056 175.900 -0.020 0.000 1.008 91 Y CA -2.005 56.136 58.100 0.067 0.000 1.129 91 Y CB 0.589 39.084 38.460 0.059 0.000 1.185 91 Y HN 0.653 nan 8.280 nan 0.000 0.476 92 Y N 6.584 126.461 120.300 -0.706 0.000 2.393 92 Y HA 0.586 5.132 4.550 -0.006 0.000 0.341 92 Y C -0.934 174.494 175.900 -0.787 0.000 0.988 92 Y CA -1.092 56.537 58.100 -0.785 0.000 1.078 92 Y CB 0.926 38.514 38.460 -1.453 0.000 1.203 92 Y HN 0.678 nan 8.280 nan 0.000 0.453 93 R N 4.574 124.322 120.500 -1.253 0.000 2.445 93 R HA 0.284 4.620 4.340 -0.007 0.000 0.308 93 R C -1.158 174.388 176.300 -1.257 0.000 0.961 93 R CA -0.734 54.589 56.100 -1.295 0.000 0.862 93 R CB 0.775 30.557 30.300 -0.862 0.000 1.144 93 R HN 0.754 nan 8.270 nan 0.000 0.447 94 D N 5.173 125.109 120.400 -0.773 0.000 2.449 94 D HA 0.081 4.717 4.640 -0.007 0.000 0.236 94 D C -2.076 174.053 176.300 -0.285 0.000 1.149 94 D CA -0.823 52.974 54.000 -0.340 0.000 0.878 94 D CB 0.848 41.567 40.800 -0.135 0.000 1.198 94 D HN 0.358 nan 8.370 nan 0.000 0.446 95 P HA 0.173 nan 4.420 nan 0.000 0.274 95 P C -0.041 177.210 177.300 -0.083 0.000 1.246 95 P CA -0.297 62.753 63.100 -0.084 0.000 0.795 95 P CB 0.751 32.449 31.700 -0.004 0.000 1.006 96 T N -3.436 111.074 114.554 -0.073 0.000 2.555 96 T HA 0.314 4.660 4.350 -0.007 0.000 0.234 96 T C 1.067 175.755 174.700 -0.019 0.000 0.837 96 T CA -0.085 61.947 62.100 -0.114 0.000 1.163 96 T CB 0.157 68.949 68.868 -0.126 0.000 1.556 96 T HN 0.350 nan 8.240 nan 0.000 0.520 97 H N 0.009 119.067 119.070 -0.020 0.000 2.399 97 H HA 0.255 4.807 4.556 -0.007 0.000 0.300 97 H C 1.926 177.242 175.328 -0.020 0.000 1.048 97 H CA 1.147 57.184 56.048 -0.018 0.000 1.370 97 H CB 0.176 29.930 29.762 -0.015 0.000 1.428 97 H HN 0.540 nan 8.280 nan 0.000 0.534 98 N N -0.252 118.514 118.700 0.109 0.000 2.415 98 N HA 0.027 4.763 4.740 -0.007 0.000 0.174 98 N C 0.084 175.606 175.510 0.020 0.000 1.048 98 N CA 0.178 53.258 53.050 0.049 0.000 0.895 98 N CB 0.741 39.249 38.487 0.036 0.000 1.036 98 N HN -0.001 nan 8.380 nan 0.000 0.449 99 K N 0.604 121.009 120.400 0.008 0.000 2.292 99 K HA 0.443 4.759 4.320 -0.007 0.000 0.257 99 K C -0.227 176.362 176.600 -0.018 0.000 0.940 99 K CA -0.639 55.642 56.287 -0.011 0.000 0.811 99 K CB 1.753 34.238 32.500 -0.026 0.000 1.120 99 K HN -0.003 nan 8.250 nan 0.000 0.428 100 G N 1.575 110.369 108.800 -0.010 0.000 2.588 100 G HA2 0.120 4.076 3.960 -0.007 0.000 0.281 100 G HA3 0.120 4.076 3.960 -0.007 0.000 0.281 100 G C -0.747 174.134 174.900 -0.031 0.000 1.236 100 G CA -0.593 44.508 45.100 0.001 0.000 0.969 100 G HN 0.752 nan 8.290 nan 0.000 0.504 101 E N -0.729 119.468 120.200 -0.006 0.000 2.437 101 E HA 0.210 4.556 4.350 -0.007 0.000 0.263 101 E C -0.391 176.132 176.600 -0.129 0.000 1.030 101 E CA 0.017 56.333 56.400 -0.140 0.000 0.934 101 E CB 0.850 30.525 29.700 -0.042 0.000 0.943 101 E HN 0.344 nan 8.360 nan 0.000 0.444 102 K N 1.446 121.666 120.400 -0.299 0.000 2.324 102 K HA 0.240 4.556 4.320 -0.007 0.000 0.253 102 K C -1.269 175.192 176.600 -0.233 0.000 0.932 102 K CA -0.491 55.677 56.287 -0.198 0.000 0.799 102 K CB 1.630 34.034 32.500 -0.160 0.000 1.154 102 K HN 0.553 nan 8.250 nan 0.000 0.425 103 E N 1.901 122.060 120.200 -0.069 0.000 2.224 103 E HA 0.250 4.596 4.350 -0.007 0.000 0.265 103 E C -1.191 175.457 176.600 0.081 0.000 0.878 103 E CA -0.771 55.635 56.400 0.010 0.000 0.759 103 E CB 2.156 31.913 29.700 0.096 0.000 1.164 103 E HN 0.716 nan 8.360 nan 0.000 0.414 104 T N -0.066 114.505 114.554 0.028 0.000 2.916 104 T HA 0.422 4.768 4.350 -0.007 0.000 0.292 104 T C -0.550 174.068 174.700 -0.137 0.000 1.064 104 T CA -1.172 60.928 62.100 -0.000 0.000 1.011 104 T CB 1.651 70.535 68.868 0.027 0.000 1.152 104 T HN 0.112 nan 8.240 nan 0.000 0.510 105 Q N 0.469 120.120 119.800 -0.248 0.000 2.290 105 Q HA 0.602 4.938 4.340 -0.007 0.000 0.259 105 Q C -0.715 175.053 176.000 -0.388 0.000 0.941 105 Q CA -0.462 55.105 55.803 -0.393 0.000 0.912 105 Q CB 1.316 29.725 28.738 -0.548 0.000 1.244 105 Q HN 0.828 nan 8.270 nan 0.000 0.441 106 C N 1.036 119.971 119.300 -0.609 0.000 2.971 106 C HA 0.841 5.297 4.460 -0.007 0.000 0.310 106 C C -0.133 174.422 174.990 -0.726 0.000 1.285 106 C CA -0.639 57.988 59.018 -0.652 0.000 1.593 106 C CB 2.356 29.594 27.740 -0.837 0.000 2.076 106 C HN 0.621 nan 8.230 nan 0.000 0.472 107 V N 1.344 121.087 119.914 -0.285 0.000 2.735 107 V HA 0.787 4.903 4.120 -0.007 0.000 0.310 107 V C -0.650 175.530 176.094 0.144 0.000 1.061 107 V CA -0.419 61.864 62.300 -0.029 0.000 0.913 107 V CB 1.877 33.770 31.823 0.116 0.000 1.005 107 V HN 0.686 nan 8.190 nan 0.000 0.428 108 V N 4.802 124.798 119.914 0.137 0.000 2.962 108 V HA 0.657 4.773 4.120 -0.007 0.000 0.313 108 V C -0.614 175.426 176.094 -0.090 0.000 1.099 108 V CA -0.540 61.794 62.300 0.055 0.000 0.971 108 V CB 2.224 34.040 31.823 -0.013 0.000 1.028 108 V HN 0.832 nan 8.190 nan 0.000 0.430 109 M N 3.168 122.647 119.600 -0.203 0.000 2.591 109 M HA 0.705 5.181 4.480 -0.007 0.000 0.306 109 M C -1.192 174.884 176.300 -0.372 0.000 1.190 109 M CA -0.168 54.789 55.300 -0.572 0.000 0.889 109 M CB 2.031 34.148 32.600 -0.805 0.000 1.728 109 M HN 0.701 nan 8.290 nan 0.000 0.458 110 S N 1.644 117.052 115.700 -0.487 0.000 2.546 110 S HA 0.432 4.898 4.470 -0.007 0.000 0.272 110 S C -0.127 174.277 174.600 -0.327 0.000 1.140 110 S CA -0.421 57.468 58.200 -0.519 0.000 0.920 110 S CB 1.533 64.119 63.200 -1.023 0.000 1.083 110 S HN 0.832 nan 8.310 nan 0.000 0.476 111 E N 1.851 121.948 120.200 -0.172 0.000 2.340 111 E HA 0.008 4.354 4.350 -0.007 0.000 0.194 111 E C 0.995 177.710 176.600 0.193 0.000 0.996 111 E CA 0.379 56.804 56.400 0.041 0.000 0.869 111 E CB 0.167 29.880 29.700 0.022 0.000 0.835 111 E HN 0.704 nan 8.360 nan 0.000 0.493 112 N N -0.931 117.803 118.700 0.056 0.000 2.181 112 N HA 0.047 4.783 4.740 -0.007 0.000 0.207 112 N C 1.161 176.789 175.510 0.196 0.000 1.182 112 N CA 0.801 53.958 53.050 0.178 0.000 0.893 112 N CB 0.887 39.409 38.487 0.058 0.000 1.032 112 N HN 0.095 nan 8.380 nan 0.000 0.513 113 G N 0.250 108.940 108.800 -0.183 0.000 2.148 113 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.254 113 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.254 113 G C 0.259 175.231 174.900 0.120 0.000 0.981 113 G CA 0.686 45.676 45.100 -0.183 0.000 0.670 113 G HN 0.322 nan 8.290 nan 0.000 0.528 114 L N -0.272 120.894 121.223 -0.094 0.000 2.713 114 L HA 0.419 4.755 4.340 -0.007 0.000 0.223 114 L C 0.634 177.475 176.870 -0.048 0.000 1.040 114 L CA 0.800 55.689 54.840 0.082 0.000 0.894 114 L CB 0.015 42.130 42.059 0.093 0.000 1.361 114 L HN 0.218 nan 8.230 nan 0.000 0.490 115 D N -0.702 119.520 120.400 -0.296 0.000 2.248 115 D HA 0.460 5.096 4.640 -0.007 0.000 0.246 115 D C -1.191 174.759 176.300 -0.584 0.000 1.027 115 D CA -0.170 53.696 54.000 -0.223 0.000 0.853 115 D CB 2.205 42.955 40.800 -0.084 0.000 1.243 115 D HN -0.206 nan 8.370 nan 0.000 0.462 116 F N 0.618 120.540 119.950 -0.048 0.000 2.507 116 F HA 0.335 4.858 4.527 -0.008 0.000 0.325 116 F C 0.285 176.018 175.800 -0.111 0.000 1.116 116 F CA -1.080 56.846 58.000 -0.122 0.000 0.930 116 F CB 1.943 40.837 39.000 -0.176 0.000 1.146 116 F HN 0.015 nan 8.300 nan 0.000 0.447 117 V N -0.096 119.823 119.914 0.009 0.000 2.769 117 V HA 0.624 4.740 4.120 -0.007 0.000 0.312 117 V C -0.509 175.581 176.094 -0.006 0.000 1.061 117 V CA -1.315 60.976 62.300 -0.016 0.000 0.931 117 V CB 1.684 33.481 31.823 -0.044 0.000 1.010 117 V HN 0.699 nan 8.190 nan 0.000 0.433 118 K N 2.532 122.923 120.400 -0.015 0.000 2.295 118 K HA 0.279 4.595 4.320 -0.007 0.000 0.270 118 K C -0.761 175.864 176.600 0.042 0.000 1.011 118 K CA -0.313 55.975 56.287 0.001 0.000 0.953 118 K CB 0.586 33.050 32.500 -0.060 0.000 0.956 118 K HN 0.813 nan 8.250 nan 0.000 0.477 119 Y N 2.560 122.840 120.300 -0.032 0.000 2.402 119 Y HA -0.046 4.502 4.550 -0.004 0.000 0.333 119 Y C 0.700 176.535 175.900 -0.108 0.000 1.076 119 Y CA -0.170 57.899 58.100 -0.053 0.000 1.299 119 Y CB 0.457 38.943 38.460 0.043 0.000 1.197 119 Y HN 0.657 nan 8.280 nan 0.000 0.517 120 D N 3.606 123.610 120.400 -0.660 0.000 2.263 120 D HA -0.088 4.548 4.640 -0.007 0.000 0.208 120 D C 1.754 177.601 176.300 -0.755 0.000 0.971 120 D CA 1.530 55.185 54.000 -0.575 0.000 0.867 120 D CB -0.063 40.499 40.800 -0.396 0.000 0.929 120 D HN 0.895 nan 8.370 nan 0.000 0.492 121 G N 0.057 107.930 108.800 -1.545 0.000 3.181 121 G HA2 -0.077 3.879 3.960 -0.007 0.000 0.219 121 G HA3 -0.077 3.879 3.960 -0.007 0.000 0.219 121 G C 0.648 175.322 174.900 -0.376 0.000 1.182 121 G CA -0.359 44.184 45.100 -0.927 0.000 0.791 121 G HN 0.063 nan 8.290 nan 0.000 0.537 122 N N 1.997 120.524 118.700 -0.289 0.000 2.395 122 N HA 0.154 4.890 4.740 -0.007 0.000 0.246 122 N C -2.075 173.388 175.510 -0.080 0.000 1.246 122 N CA -0.619 52.396 53.050 -0.059 0.000 0.879 122 N CB 0.902 39.333 38.487 -0.093 0.000 1.098 122 N HN 0.131 nan 8.380 nan 0.000 0.444 123 P HA 0.128 nan 4.420 nan 0.000 0.277 123 P C 0.712 178.030 177.300 0.029 0.000 1.240 123 P CA -0.414 62.667 63.100 -0.032 0.000 0.798 123 P CB 1.048 32.727 31.700 -0.036 0.000 0.979 124 V N 1.778 121.714 119.914 0.038 0.000 2.591 124 V HA -0.020 4.096 4.120 -0.007 0.000 0.249 124 V C 1.068 177.205 176.094 0.071 0.000 1.053 124 V CA 1.294 63.667 62.300 0.121 0.000 1.068 124 V CB -0.291 31.612 31.823 0.133 0.000 0.689 124 V HN 0.433 nan 8.190 nan 0.000 0.462 125 I N -0.448 120.076 120.570 -0.078 0.000 2.468 125 I HA 0.219 4.385 4.170 -0.007 0.000 0.285 125 I C 0.885 177.007 176.117 0.008 0.000 1.039 125 I CA 0.028 61.289 61.300 -0.065 0.000 1.074 125 I CB 1.966 39.792 38.000 -0.290 0.000 1.228 125 I HN 0.046 nan 8.210 nan 0.000 0.436 126 S N 4.419 120.155 115.700 0.061 0.000 2.486 126 S HA 0.208 4.674 4.470 -0.007 0.000 0.220 126 S C 0.503 175.153 174.600 0.083 0.000 1.011 126 S CA 0.239 58.474 58.200 0.059 0.000 0.921 126 S CB 0.360 63.584 63.200 0.040 0.000 0.785 126 S HN 0.667 nan 8.310 nan 0.000 0.517 127 K N 0.895 121.351 120.400 0.094 0.000 2.551 127 K HA 0.541 4.857 4.320 -0.007 0.000 0.269 127 K C -3.296 173.174 176.600 -0.218 0.000 0.949 127 K CA -2.078 54.197 56.287 -0.021 0.000 0.849 127 K CB 1.631 34.103 32.500 -0.046 0.000 1.411 127 K HN -0.085 nan 8.250 nan 0.000 0.432 128 P HA 0.106 nan 4.420 nan 0.000 0.271 128 P C -2.216 174.799 177.300 -0.474 0.000 1.233 128 P CA -1.005 61.469 63.100 -1.044 0.000 0.789 128 P CB 0.194 31.333 31.700 -0.936 0.000 0.951 129 P HA 0.037 nan 4.420 nan 0.000 0.224 129 P C -0.123 176.993 177.300 -0.308 0.000 1.157 129 P CA 1.250 64.049 63.100 -0.502 0.000 0.799 129 P CB 0.572 31.532 31.700 -1.233 0.000 0.809 130 E N -0.862 119.188 120.200 -0.250 0.000 2.393 130 E HA 0.325 4.671 4.350 -0.007 0.000 0.273 130 E C -0.862 175.668 176.600 -0.117 0.000 0.918 130 E CA -0.806 55.514 56.400 -0.135 0.000 0.773 130 E CB 1.436 31.089 29.700 -0.078 0.000 1.275 130 E HN -0.113 nan 8.360 nan 0.000 0.451 131 E N -0.066 120.092 120.200 -0.071 0.000 2.390 131 E HA 0.386 4.732 4.350 -0.007 0.000 0.261 131 E C 0.653 177.232 176.600 -0.035 0.000 1.076 131 E CA 0.920 57.289 56.400 -0.051 0.000 0.905 131 E CB 0.519 30.199 29.700 -0.033 0.000 0.984 131 E HN 0.726 nan 8.360 nan 0.000 0.427 132 G N 1.700 110.489 108.800 -0.018 0.000 2.153 132 G HA2 -0.291 3.665 3.960 -0.007 0.000 0.252 132 G HA3 -0.291 3.665 3.960 -0.007 0.000 0.252 132 G C 0.146 175.059 174.900 0.022 0.000 0.994 132 G CA 0.466 45.568 45.100 0.002 0.000 0.698 132 G HN 0.631 nan 8.290 nan 0.000 0.521 133 T N -1.658 112.897 114.554 0.003 0.000 2.744 133 T HA 0.688 5.034 4.350 -0.007 0.000 0.291 133 T C -0.025 174.734 174.700 0.098 0.000 0.957 133 T CA -0.571 61.534 62.100 0.009 0.000 1.002 133 T CB 2.345 71.146 68.868 -0.112 0.000 0.919 133 T HN 0.368 nan 8.240 nan 0.000 0.468 134 H N 1.706 120.792 119.070 0.028 0.000 3.160 134 H HA 0.554 5.106 4.556 -0.007 0.000 0.297 134 H C 0.953 176.369 175.328 0.146 0.000 1.605 134 H CA -0.383 55.711 56.048 0.076 0.000 1.418 134 H CB 1.621 31.419 29.762 0.059 0.000 1.846 134 H HN 0.903 nan 8.280 nan 0.000 0.754 135 A N 0.866 123.750 122.820 0.107 0.000 2.704 135 A HA -0.272 4.044 4.320 -0.007 0.000 0.299 135 A C -0.153 177.541 177.584 0.183 0.000 1.507 135 A CA 0.954 53.080 52.037 0.149 0.000 0.776 135 A CB -2.526 16.572 19.000 0.163 0.000 1.027 135 A HN 0.401 nan 8.150 nan 0.000 0.475 136 F N 1.754 121.681 119.950 -0.039 0.000 2.619 136 F HA 0.515 5.037 4.527 -0.008 0.000 0.350 136 F C 0.858 176.671 175.800 0.021 0.000 1.259 136 F CA 0.149 58.141 58.000 -0.013 0.000 1.204 136 F CB -0.301 38.658 39.000 -0.067 0.000 1.556 136 F HN 0.630 nan 8.300 nan 0.000 0.650 137 R N 2.684 123.149 120.500 -0.058 0.000 2.716 137 R HA 0.427 4.763 4.340 -0.007 0.000 0.271 137 R C -1.673 174.608 176.300 -0.031 0.000 1.028 137 R CA -0.827 55.240 56.100 -0.054 0.000 0.883 137 R CB 1.070 31.449 30.300 0.132 0.000 1.250 137 R HN 0.269 nan 8.270 nan 0.000 0.465 138 D N -0.124 120.279 120.400 0.004 0.000 3.092 138 D HA -0.061 4.575 4.640 -0.007 0.000 0.253 138 D C -2.479 173.806 176.300 -0.026 0.000 1.063 138 D CA 0.232 54.252 54.000 0.033 0.000 0.886 138 D CB -0.835 39.992 40.800 0.044 0.000 1.021 138 D HN 0.517 nan 8.370 nan 0.000 0.425 139 P HA 0.093 nan 4.420 nan 0.000 0.276 139 P C -0.012 177.255 177.300 -0.054 0.000 1.264 139 P CA -0.024 62.989 63.100 -0.146 0.000 0.769 139 P CB 0.935 32.456 31.700 -0.300 0.000 0.840 140 K N 3.883 124.277 120.400 -0.010 0.000 2.293 140 K HA 0.350 4.666 4.320 -0.007 0.000 0.267 140 K C -1.034 175.620 176.600 0.090 0.000 1.010 140 K CA -0.799 55.521 56.287 0.054 0.000 0.875 140 K CB 1.152 33.699 32.500 0.079 0.000 1.106 140 K HN 0.202 nan 8.250 nan 0.000 0.450 141 V N 5.119 125.107 119.914 0.124 0.000 2.417 141 V HA 0.390 4.506 4.120 -0.007 0.000 0.291 141 V C -0.142 176.183 176.094 0.385 0.000 1.024 141 V CA -0.856 61.575 62.300 0.218 0.000 0.861 141 V CB 1.519 33.421 31.823 0.132 0.000 0.985 141 V HN 0.894 nan 8.190 nan 0.000 0.436 142 N N 3.891 122.868 118.700 0.461 0.000 3.102 142 N HA 0.575 5.311 4.740 -0.007 0.000 0.299 142 N C -1.045 174.753 175.510 0.481 0.000 1.482 142 N CA -1.144 52.244 53.050 0.562 0.000 0.785 142 N CB 1.115 39.832 38.487 0.384 0.000 1.680 142 N HN 0.237 nan 8.380 nan 0.000 0.594 143 R N -0.236 120.437 120.500 0.289 0.000 2.393 143 R HA 0.705 5.041 4.340 -0.007 0.000 0.310 143 R C -1.039 175.252 176.300 -0.015 0.000 0.968 143 R CA -0.506 55.584 56.100 -0.017 0.000 0.867 143 R CB 0.748 30.947 30.300 -0.167 0.000 1.124 143 R HN 0.742 nan 8.270 nan 0.000 0.450 144 S N 2.053 117.725 115.700 -0.046 0.000 2.543 144 S HA 0.240 4.706 4.470 -0.007 0.000 0.273 144 S C -0.815 173.755 174.600 -0.049 0.000 1.152 144 S CA -0.638 57.547 58.200 -0.026 0.000 0.910 144 S CB 0.583 63.798 63.200 0.026 0.000 1.105 144 S HN 0.738 nan 8.310 nan 0.000 0.465 145 N N 2.397 121.068 118.700 -0.047 0.000 2.727 145 N HA -0.194 4.542 4.740 -0.007 0.000 0.249 145 N C 0.767 176.233 175.510 -0.074 0.000 1.048 145 N CA 1.347 54.370 53.050 -0.046 0.000 0.714 145 N CB -1.593 36.879 38.487 -0.025 0.000 0.959 145 N HN 1.652 nan 8.380 nan 0.000 0.544 146 G N -0.239 108.492 108.800 -0.114 0.000 2.179 146 G HA2 -0.336 3.620 3.960 -0.007 0.000 0.257 146 G HA3 -0.336 3.620 3.960 -0.007 0.000 0.257 146 G C -0.078 174.707 174.900 -0.190 0.000 1.010 146 G CA 1.270 46.282 45.100 -0.146 0.000 0.736 146 G HN 0.943 nan 8.290 nan 0.000 0.513 147 E N -1.380 118.691 120.200 -0.214 0.000 2.446 147 E HA 0.593 4.939 4.350 -0.007 0.000 0.276 147 E C -0.837 175.595 176.600 -0.280 0.000 0.969 147 E CA -1.677 54.591 56.400 -0.219 0.000 0.800 147 E CB 0.971 30.631 29.700 -0.066 0.000 1.341 147 E HN 0.203 nan 8.360 nan 0.000 0.460 148 W N 1.242 122.519 121.300 -0.038 0.000 2.316 148 W HA 0.444 5.100 4.660 -0.006 0.000 0.321 148 W C 0.543 177.163 176.519 0.168 0.000 1.203 148 W CA -0.592 56.777 57.345 0.040 0.000 1.214 148 W CB 1.113 30.532 29.460 -0.068 0.000 1.169 148 W HN 0.360 nan 8.180 nan 0.000 0.561 149 R N 4.569 125.384 120.500 0.526 0.000 2.574 149 R HA 0.569 4.905 4.340 -0.007 0.000 0.288 149 R C -1.472 175.091 176.300 0.438 0.000 1.004 149 R CA -0.772 55.597 56.100 0.448 0.000 0.895 149 R CB 1.580 32.040 30.300 0.267 0.000 1.191 149 R HN 0.787 nan 8.270 nan 0.000 0.444 150 M N 5.894 125.727 119.600 0.389 0.000 2.311 150 M HA 0.337 4.813 4.480 -0.007 0.000 0.325 150 M C -1.193 175.204 176.300 0.161 0.000 1.061 150 M CA -0.875 54.508 55.300 0.138 0.000 0.957 150 M CB 1.759 34.193 32.600 -0.277 0.000 1.646 150 M HN 0.504 nan 8.290 nan 0.000 0.434 151 V N 3.687 123.670 119.914 0.115 0.000 2.547 151 V HA 0.712 4.828 4.120 -0.007 0.000 0.299 151 V C -0.966 175.170 176.094 0.071 0.000 1.040 151 V CA -0.729 61.642 62.300 0.120 0.000 0.913 151 V CB 1.615 33.502 31.823 0.107 0.000 0.992 151 V HN 0.954 nan 8.190 nan 0.000 0.449 152 L N 3.028 124.314 121.223 0.105 0.000 2.401 152 L HA 0.800 5.136 4.340 -0.007 0.000 0.266 152 L C 0.714 177.649 176.870 0.108 0.000 0.991 152 L CA -0.541 54.328 54.840 0.048 0.000 0.818 152 L CB 2.275 44.341 42.059 0.011 0.000 1.321 152 L HN 0.990 nan 8.230 nan 0.000 0.413 153 G N 1.053 109.902 108.800 0.082 0.000 2.503 153 G HA2 0.514 4.470 3.960 -0.007 0.000 0.257 153 G HA3 0.514 4.470 3.960 -0.007 0.000 0.257 153 G C -0.487 174.512 174.900 0.166 0.000 1.214 153 G CA 0.185 45.358 45.100 0.122 0.000 0.839 153 G HN 0.655 nan 8.290 nan 0.000 0.559 154 S N -0.350 115.456 115.700 0.176 0.000 2.595 154 S HA 0.786 5.252 4.470 -0.007 0.000 0.270 154 S C -0.516 174.174 174.600 0.150 0.000 1.145 154 S CA -0.232 58.087 58.200 0.198 0.000 0.825 154 S CB 1.482 64.832 63.200 0.250 0.000 1.107 154 S HN 1.674 nan 8.310 nan 0.000 0.461 155 G N 0.305 109.190 108.800 0.142 0.000 2.571 155 G HA2 0.694 4.650 3.960 -0.007 0.000 0.304 155 G HA3 0.694 4.650 3.960 -0.007 0.000 0.304 155 G C -1.471 173.485 174.900 0.093 0.000 1.314 155 G CA -0.998 44.167 45.100 0.109 0.000 0.975 155 G HN 0.959 nan 8.290 nan 0.000 0.485 156 K N 0.661 121.097 120.400 0.061 0.000 2.323 156 K HA 0.551 4.867 4.320 -0.007 0.000 0.259 156 K C -0.602 176.014 176.600 0.028 0.000 0.947 156 K CA -0.595 55.717 56.287 0.042 0.000 0.819 156 K CB 1.733 34.251 32.500 0.029 0.000 1.109 156 K HN 0.295 nan 8.250 nan 0.000 0.429 157 D N 2.680 123.093 120.400 0.022 0.000 2.837 157 D HA -0.162 4.474 4.640 -0.007 0.000 0.230 157 D C -0.613 175.690 176.300 0.004 0.000 1.152 157 D CA 1.416 55.420 54.000 0.007 0.000 0.736 157 D CB -0.779 40.022 40.800 0.002 0.000 1.084 157 D HN 0.907 nan 8.370 nan 0.000 0.429 158 E N -1.959 118.248 120.200 0.011 0.000 2.494 158 E HA -0.308 4.038 4.350 -0.007 0.000 0.249 158 E C 1.250 177.855 176.600 0.007 0.000 1.184 158 E CA 1.800 58.204 56.400 0.006 0.000 0.727 158 E CB -1.080 28.610 29.700 -0.016 0.000 1.281 158 E HN 0.763 nan 8.360 nan 0.000 0.405 159 K N -0.069 120.338 120.400 0.012 0.000 2.424 159 K HA 0.329 4.645 4.320 -0.007 0.000 0.200 159 K C 0.700 177.306 176.600 0.010 0.000 1.279 159 K CA 0.318 56.609 56.287 0.007 0.000 0.918 159 K CB 1.011 33.511 32.500 0.001 0.000 1.287 159 K HN 0.132 nan 8.250 nan 0.000 0.502 160 I N 1.092 121.670 120.570 0.014 0.000 2.656 160 I HA 0.465 4.631 4.170 -0.007 0.000 0.292 160 I C -1.010 175.120 176.117 0.021 0.000 1.144 160 I CA -1.191 60.113 61.300 0.007 0.000 1.038 160 I CB 2.070 40.061 38.000 -0.016 0.000 1.244 160 I HN 0.260 nan 8.210 nan 0.000 0.420 161 G N 6.550 115.366 108.800 0.026 0.000 2.390 161 G HA2 0.585 4.540 3.960 -0.007 0.000 0.270 161 G HA3 0.585 4.540 3.960 -0.007 0.000 0.270 161 G C -0.782 174.128 174.900 0.017 0.000 1.211 161 G CA -0.464 44.667 45.100 0.051 0.000 0.842 161 G HN 0.659 nan 8.290 nan 0.000 0.519 162 R N 0.719 121.253 120.500 0.058 0.000 2.771 162 R HA 0.509 4.845 4.340 -0.007 0.000 0.274 162 R C -1.504 174.870 176.300 0.122 0.000 0.987 162 R CA -0.914 55.222 56.100 0.060 0.000 0.908 162 R CB 2.587 32.925 30.300 0.063 0.000 1.213 162 R HN 0.330 nan 8.270 nan 0.000 0.468 163 V N 3.654 123.658 119.914 0.149 0.000 2.370 163 V HA 0.375 4.491 4.120 -0.007 0.000 0.283 163 V C -0.057 176.140 176.094 0.172 0.000 1.023 163 V CA -0.682 61.712 62.300 0.158 0.000 0.857 163 V CB 1.368 33.270 31.823 0.131 0.000 0.985 163 V HN 0.457 nan 8.190 nan 0.000 0.443 164 L N 5.472 126.826 121.223 0.218 0.000 2.325 164 L HA 0.602 4.938 4.340 -0.007 0.000 0.279 164 L C -0.535 176.480 176.870 0.243 0.000 1.054 164 L CA -0.638 54.367 54.840 0.275 0.000 0.804 164 L CB 1.503 43.829 42.059 0.446 0.000 1.200 164 L HN 0.437 nan 8.230 nan 0.000 0.436 165 L N 3.045 124.342 121.223 0.122 0.000 2.341 165 L HA 0.533 4.869 4.340 -0.007 0.000 0.278 165 L C -1.247 175.651 176.870 0.047 0.000 1.005 165 L CA 0.037 54.947 54.840 0.116 0.000 0.818 165 L CB 1.158 43.238 42.059 0.036 0.000 1.259 165 L HN 0.291 nan 8.230 nan 0.000 0.418 166 Y N 1.674 122.106 120.300 0.221 0.000 2.524 166 Y HA 0.752 5.297 4.550 -0.007 0.000 0.344 166 Y C 0.319 176.495 175.900 0.459 0.000 1.012 166 Y CA -0.715 57.592 58.100 0.346 0.000 1.068 166 Y CB 2.450 41.134 38.460 0.374 0.000 1.249 166 Y HN 0.654 nan 8.280 nan 0.000 0.468 167 T N -1.530 113.388 114.554 0.608 0.000 2.916 167 T HA 0.772 5.118 4.350 -0.007 0.000 0.292 167 T C -0.757 174.058 174.700 0.192 0.000 1.055 167 T CA -0.935 61.415 62.100 0.417 0.000 1.009 167 T CB 1.884 70.873 68.868 0.201 0.000 1.118 167 T HN 0.576 nan 8.240 nan 0.000 0.497 168 S N -0.526 115.090 115.700 -0.141 0.000 2.537 168 S HA 0.376 4.842 4.470 -0.007 0.000 0.271 168 S C -0.587 173.903 174.600 -0.183 0.000 1.148 168 S CA -0.681 57.224 58.200 -0.493 0.000 0.868 168 S CB 1.669 63.839 63.200 -1.717 0.000 1.115 168 S HN 0.717 nan 8.310 nan 0.000 0.461 169 D N 1.651 121.968 120.400 -0.138 0.000 2.333 169 D HA 0.072 4.708 4.640 -0.007 0.000 0.208 169 D C 0.569 176.887 176.300 0.029 0.000 0.984 169 D CA 0.723 54.703 54.000 -0.033 0.000 0.873 169 D CB 0.272 41.044 40.800 -0.046 0.000 0.935 169 D HN 0.773 nan 8.370 nan 0.000 0.521 170 D N -0.905 119.421 120.400 -0.123 0.000 2.516 170 D HA 0.002 4.638 4.640 -0.007 0.000 0.241 170 D C 1.252 177.090 176.300 -0.771 0.000 1.246 170 D CA -0.326 53.544 54.000 -0.216 0.000 0.808 170 D CB 0.366 41.150 40.800 -0.027 0.000 1.147 170 D HN -0.119 nan 8.370 nan 0.000 0.527 171 L N -1.302 119.317 121.223 -1.008 0.000 4.800 171 L HA -0.244 4.092 4.340 -0.007 0.000 0.400 171 L C 0.265 176.577 176.870 -0.928 0.000 0.857 171 L CA 1.070 55.180 54.840 -1.216 0.000 1.908 171 L CB -1.603 39.512 42.059 -1.573 0.000 1.598 171 L HN 0.179 nan 8.230 nan 0.000 0.593 172 F N -1.484 118.175 119.950 -0.485 0.000 2.592 172 F HA 0.315 4.841 4.527 -0.003 0.000 0.280 172 F C 1.444 177.023 175.800 -0.368 0.000 1.083 172 F CA 0.038 57.790 58.000 -0.413 0.000 1.365 172 F CB 0.008 38.673 39.000 -0.559 0.000 1.100 172 F HN 0.084 nan 8.300 nan 0.000 0.633 173 H N -1.031 117.950 119.070 -0.148 0.000 2.504 173 H HA 0.209 4.760 4.556 -0.009 0.000 0.322 173 H C -1.290 173.865 175.328 -0.289 0.000 1.055 173 H CA -0.841 55.172 56.048 -0.058 0.000 1.231 173 H CB 0.678 30.442 29.762 0.004 0.000 1.417 173 H HN 0.045 nan 8.280 nan 0.000 0.472 174 W N 2.228 123.637 121.300 0.181 0.000 2.606 174 W HA 0.374 5.029 4.660 -0.008 0.000 0.332 174 W C 0.110 176.808 176.519 0.299 0.000 1.052 174 W CA -0.837 56.635 57.345 0.210 0.000 1.223 174 W CB 1.677 31.212 29.460 0.125 0.000 1.383 174 W HN 0.368 nan 8.180 nan 0.000 0.524 175 K N 2.618 123.332 120.400 0.523 0.000 2.323 175 K HA 0.266 4.582 4.320 -0.007 0.000 0.259 175 K C -1.240 175.615 176.600 0.425 0.000 0.947 175 K CA -0.889 55.635 56.287 0.394 0.000 0.819 175 K CB 0.952 33.584 32.500 0.220 0.000 1.109 175 K HN 0.484 nan 8.250 nan 0.000 0.429 176 Y N 3.617 124.002 120.300 0.142 0.000 2.465 176 Y HA 0.046 4.592 4.550 -0.007 0.000 0.331 176 Y C 0.218 176.031 175.900 -0.145 0.000 1.102 176 Y CA 0.351 58.296 58.100 -0.258 0.000 1.358 176 Y CB 0.969 39.299 38.460 -0.217 0.000 1.213 176 Y HN 0.711 nan 8.280 nan 0.000 0.525 177 E N 4.184 123.957 120.200 -0.712 0.000 2.526 177 E HA 0.292 4.638 4.350 -0.007 0.000 0.208 177 E C 0.737 176.902 176.600 -0.725 0.000 0.997 177 E CA 0.538 56.620 56.400 -0.530 0.000 0.961 177 E CB 0.294 29.867 29.700 -0.212 0.000 1.030 177 E HN 0.930 nan 8.360 nan 0.000 0.483 178 G N 1.307 109.224 108.800 -1.472 0.000 2.592 178 G HA2 -0.002 3.954 3.960 -0.007 0.000 0.684 178 G HA3 -0.002 3.954 3.960 -0.007 0.000 0.684 178 G C -0.672 174.056 174.900 -0.288 0.000 1.291 178 G CA -0.573 44.032 45.100 -0.826 0.000 0.891 178 G HN 0.286 nan 8.290 nan 0.000 0.544 179 A N -0.239 122.560 122.820 -0.036 0.000 2.309 179 A HA 0.644 4.960 4.320 -0.007 0.000 0.290 179 A C 1.576 179.179 177.584 0.033 0.000 1.206 179 A CA 0.185 52.256 52.037 0.057 0.000 0.850 179 A CB -0.112 18.938 19.000 0.084 0.000 1.118 179 A HN 1.931 nan 8.150 nan 0.000 0.523 180 I N -0.014 120.599 120.570 0.072 0.000 3.419 180 I HA 0.517 4.683 4.170 -0.007 0.000 0.286 180 I C -0.011 176.220 176.117 0.190 0.000 1.268 180 I CA 0.254 61.610 61.300 0.093 0.000 1.414 180 I CB 0.026 38.077 38.000 0.084 0.000 1.074 180 I HN 0.444 nan 8.210 nan 0.000 0.457 181 F N 2.105 122.035 119.950 -0.033 0.000 2.708 181 F HA 0.466 4.989 4.527 -0.007 0.000 0.309 181 F C -1.735 174.022 175.800 -0.073 0.000 1.120 181 F CA -0.751 57.211 58.000 -0.063 0.000 0.978 181 F CB 1.361 40.295 39.000 -0.109 0.000 1.283 181 F HN 0.265 nan 8.300 nan 0.000 0.439 182 E N 2.827 122.475 120.200 -0.919 0.000 2.408 182 E HA 0.445 4.791 4.350 -0.007 0.000 0.275 182 E C -2.291 173.746 176.600 -0.937 0.000 0.935 182 E CA -1.017 54.980 56.400 -0.672 0.000 0.775 182 E CB 2.706 32.230 29.700 -0.294 0.000 1.277 182 E HN 0.415 nan 8.360 nan 0.000 0.455 183 D N 1.104 121.244 120.400 -0.433 0.000 2.542 183 D HA 0.119 4.755 4.640 -0.007 0.000 0.252 183 D C -0.218 176.039 176.300 -0.071 0.000 1.222 183 D CA -0.344 53.531 54.000 -0.209 0.000 0.895 183 D CB 1.739 42.573 40.800 0.057 0.000 1.207 183 D HN 0.600 nan 8.370 nan 0.000 0.558 184 E N 1.279 121.440 120.200 -0.066 0.000 2.478 184 E HA -0.043 4.303 4.350 -0.007 0.000 0.198 184 E C 0.913 177.518 176.600 0.009 0.000 1.046 184 E CA 0.464 56.847 56.400 -0.029 0.000 0.870 184 E CB 0.508 30.187 29.700 -0.035 0.000 0.818 184 E HN 0.387 nan 8.360 nan 0.000 0.527 185 T N 0.539 115.113 114.554 0.034 0.000 3.072 185 T HA -0.030 4.316 4.350 -0.007 0.000 0.266 185 T C 0.426 175.165 174.700 0.066 0.000 1.127 185 T CA 0.807 62.939 62.100 0.054 0.000 1.107 185 T CB 0.157 69.070 68.868 0.075 0.000 0.910 185 T HN 0.172 nan 8.240 nan 0.000 0.513 186 T N -0.402 114.195 114.554 0.072 0.000 2.901 186 T HA 0.417 4.763 4.350 -0.007 0.000 0.293 186 T C 0.548 175.283 174.700 0.058 0.000 1.084 186 T CA -1.011 61.137 62.100 0.079 0.000 1.008 186 T CB 2.257 71.200 68.868 0.125 0.000 1.170 186 T HN -0.148 nan 8.240 nan 0.000 0.509 187 K N 0.500 120.934 120.400 0.056 0.000 2.305 187 K HA 0.101 4.417 4.320 -0.007 0.000 0.199 187 K C 0.483 177.124 176.600 0.068 0.000 1.047 187 K CA 0.653 56.969 56.287 0.048 0.000 0.976 187 K CB 0.236 32.757 32.500 0.036 0.000 0.765 187 K HN 0.813 nan 8.250 nan 0.000 0.474 188 E N 0.484 120.738 120.200 0.090 0.000 2.381 188 E HA 0.292 4.638 4.350 -0.007 0.000 0.286 188 E C -1.249 175.441 176.600 0.149 0.000 0.960 188 E CA -0.594 55.873 56.400 0.112 0.000 0.793 188 E CB 1.077 30.843 29.700 0.111 0.000 1.225 188 E HN -0.093 nan 8.360 nan 0.000 0.420 189 I N 2.054 122.721 120.570 0.161 0.000 2.396 189 I HA 0.244 4.410 4.170 -0.007 0.000 0.292 189 I C 0.269 176.498 176.117 0.186 0.000 0.999 189 I CA -0.338 61.092 61.300 0.217 0.000 1.310 189 I CB 1.173 39.280 38.000 0.179 0.000 1.404 189 I HN 0.458 nan 8.210 nan 0.000 0.496 190 E N 3.666 123.985 120.200 0.198 0.000 2.244 190 E HA 0.304 4.650 4.350 -0.007 0.000 0.266 190 E C -0.510 176.148 176.600 0.097 0.000 0.914 190 E CA -0.676 55.801 56.400 0.129 0.000 0.794 190 E CB 1.903 31.677 29.700 0.124 0.000 1.210 190 E HN 0.746 nan 8.360 nan 0.000 0.414 191 C N 1.992 121.324 119.300 0.053 0.000 4.056 191 C HA -0.100 4.356 4.460 -0.007 0.000 0.302 191 C C -1.914 173.114 174.990 0.064 0.000 1.356 191 C CA -0.527 58.503 59.018 0.019 0.000 2.074 191 C CB -2.556 25.140 27.740 -0.073 0.000 1.328 191 C HN 0.502 nan 8.230 nan 0.000 0.684 192 P HA 0.410 nan 4.420 nan 0.000 0.271 192 P C -0.447 176.909 177.300 0.093 0.000 1.218 192 P CA 0.800 63.971 63.100 0.119 0.000 0.780 192 P CB 0.966 32.726 31.700 0.099 0.000 0.901 193 D N 1.911 122.372 120.400 0.103 0.000 2.855 193 D HA 0.335 4.971 4.640 -0.007 0.000 0.241 193 D C -1.624 174.735 176.300 0.098 0.000 1.277 193 D CA -0.489 53.572 54.000 0.101 0.000 0.918 193 D CB 1.109 41.969 40.800 0.100 0.000 1.462 193 D HN 0.077 nan 8.370 nan 0.000 0.559 194 L N 4.566 125.848 121.223 0.100 0.000 2.280 194 L HA 0.675 5.011 4.340 -0.007 0.000 0.287 194 L C -1.468 175.457 176.870 0.093 0.000 1.023 194 L CA -0.402 54.489 54.840 0.085 0.000 0.819 194 L CB 1.360 43.469 42.059 0.083 0.000 1.212 194 L HN 0.231 nan 8.230 nan 0.000 0.420 195 V N 5.210 125.171 119.914 0.077 0.000 3.102 195 V HA 0.645 4.761 4.120 -0.007 0.000 0.312 195 V C -0.744 175.381 176.094 0.052 0.000 1.135 195 V CA -0.907 61.435 62.300 0.071 0.000 1.022 195 V CB 2.609 34.477 31.823 0.074 0.000 1.056 195 V HN 0.789 nan 8.190 nan 0.000 0.436 196 R N 2.425 122.950 120.500 0.042 0.000 2.480 196 R HA 0.738 5.074 4.340 -0.007 0.000 0.306 196 R C -1.690 174.625 176.300 0.025 0.000 0.958 196 R CA -0.398 55.721 56.100 0.031 0.000 0.861 196 R CB 1.350 31.665 30.300 0.026 0.000 1.171 196 R HN 0.682 nan 8.270 nan 0.000 0.445 197 I N 3.884 124.467 120.570 0.022 0.000 2.439 197 I HA 0.307 4.473 4.170 -0.007 0.000 0.283 197 I C 0.377 176.505 176.117 0.020 0.000 1.023 197 I CA -0.617 60.696 61.300 0.021 0.000 1.100 197 I CB 2.191 40.201 38.000 0.017 0.000 1.238 197 I HN 0.950 nan 8.210 nan 0.000 0.445 198 G N 4.682 113.493 108.800 0.019 0.000 2.372 198 G HA2 -0.282 3.674 3.960 -0.007 0.000 0.290 198 G HA3 -0.282 3.674 3.960 -0.007 0.000 0.290 198 G C 0.492 175.403 174.900 0.018 0.000 0.965 198 G CA 1.025 46.137 45.100 0.019 0.000 1.263 198 G HN 0.930 nan 8.290 nan 0.000 0.498 199 E N -2.266 117.944 120.200 0.017 0.000 3.916 199 E HA -0.203 4.143 4.350 -0.007 0.000 0.331 199 E C 0.836 177.450 176.600 0.023 0.000 0.729 199 E CA 1.881 58.292 56.400 0.018 0.000 1.222 199 E CB -0.428 29.283 29.700 0.017 0.000 1.633 199 E HN 0.693 nan 8.360 nan 0.000 0.437 200 K N 1.348 121.763 120.400 0.025 0.000 2.182 200 K HA 0.264 4.580 4.320 -0.007 0.000 0.262 200 K C -0.758 175.862 176.600 0.034 0.000 0.957 200 K CA -0.618 55.688 56.287 0.031 0.000 0.842 200 K CB 1.324 33.842 32.500 0.030 0.000 1.099 200 K HN -0.006 nan 8.250 nan 0.000 0.438 201 D N 2.946 123.370 120.400 0.040 0.000 2.264 201 D HA 0.322 4.958 4.640 -0.007 0.000 0.250 201 D C -0.121 176.210 176.300 0.052 0.000 1.113 201 D CA -0.125 53.901 54.000 0.043 0.000 0.871 201 D CB 1.226 42.051 40.800 0.042 0.000 1.167 201 D HN 0.300 nan 8.370 nan 0.000 0.447 202 I N 2.501 123.102 120.570 0.052 0.000 2.468 202 I HA 0.168 4.334 4.170 -0.007 0.000 0.285 202 I C -0.413 175.745 176.117 0.068 0.000 1.039 202 I CA -0.501 60.842 61.300 0.072 0.000 1.074 202 I CB 2.281 40.311 38.000 0.050 0.000 1.228 202 I HN 0.116 nan 8.210 nan 0.000 0.436 203 L N 7.459 128.714 121.223 0.053 0.000 2.257 203 L HA 0.566 4.902 4.340 -0.007 0.000 0.290 203 L C -0.617 176.348 176.870 0.159 0.000 1.044 203 L CA -0.455 54.402 54.840 0.029 0.000 0.810 203 L CB 0.903 42.850 42.059 -0.186 0.000 1.193 203 L HN 0.559 nan 8.230 nan 0.000 0.425 204 I N 5.843 126.517 120.570 0.175 0.000 2.437 204 I HA 0.413 4.579 4.170 -0.007 0.000 0.298 204 I C -0.749 175.523 176.117 0.258 0.000 0.984 204 I CA -0.429 60.988 61.300 0.196 0.000 1.214 204 I CB 1.460 39.542 38.000 0.136 0.000 1.365 204 I HN 0.508 nan 8.210 nan 0.000 0.469 205 Y N 1.645 121.962 120.300 0.028 0.000 2.677 205 Y HA 0.678 5.224 4.550 -0.007 0.000 0.334 205 Y C -1.253 174.660 175.900 0.022 0.000 1.196 205 Y CA -1.085 57.025 58.100 0.017 0.000 1.059 205 Y CB 0.937 39.416 38.460 0.032 0.000 1.315 205 Y HN 0.356 nan 8.280 nan 0.000 0.455 206 S N 1.729 117.469 115.700 0.067 0.000 2.532 206 S HA 0.743 5.209 4.470 -0.007 0.000 0.301 206 S C -0.984 173.731 174.600 0.191 0.000 1.083 206 S CA -0.735 57.441 58.200 -0.041 0.000 1.025 206 S CB 1.247 64.196 63.200 -0.419 0.000 1.056 206 S HN 0.547 nan 8.310 nan 0.000 0.494 207 I N 2.062 122.787 120.570 0.257 0.000 2.436 207 I HA 0.223 4.389 4.170 -0.007 0.000 0.289 207 I C 1.433 177.759 176.117 0.347 0.000 1.010 207 I CA -0.501 60.973 61.300 0.290 0.000 1.098 207 I CB 2.233 40.360 38.000 0.211 0.000 1.266 207 I HN 0.796 nan 8.210 nan 0.000 0.434 208 T N 0.168 114.878 114.554 0.260 0.000 2.737 208 T HA -0.158 4.188 4.350 -0.007 0.000 0.265 208 T C 1.856 176.579 174.700 0.038 0.000 1.038 208 T CA 1.514 63.689 62.100 0.125 0.000 1.144 208 T CB -0.429 68.460 68.868 0.036 0.000 0.866 208 T HN 0.658 nan 8.240 nan 0.000 0.434 209 S N 0.910 116.641 115.700 0.052 0.000 2.419 209 S HA -0.093 4.373 4.470 -0.007 0.000 0.235 209 S C 2.051 176.674 174.600 0.039 0.000 1.019 209 S CA 1.537 59.755 58.200 0.030 0.000 0.982 209 S CB -0.963 62.258 63.200 0.036 0.000 0.789 209 S HN 0.583 nan 8.310 nan 0.000 0.490 210 T N 0.837 115.430 114.554 0.065 0.000 3.044 210 T HA 0.236 4.582 4.350 -0.007 0.000 0.260 210 T C 0.345 175.091 174.700 0.077 0.000 1.019 210 T CA -0.345 61.795 62.100 0.066 0.000 0.921 210 T CB -0.912 67.999 68.868 0.071 0.000 1.053 210 T HN 0.477 nan 8.240 nan 0.000 0.533 211 N N 1.918 120.665 118.700 0.078 0.000 2.705 211 N HA -0.127 4.609 4.740 -0.007 0.000 0.255 211 N C -1.164 174.494 175.510 0.247 0.000 1.008 211 N CA 0.586 53.676 53.050 0.067 0.000 0.742 211 N CB -0.864 37.596 38.487 -0.045 0.000 0.906 211 N HN 0.369 nan 8.380 nan 0.000 0.541 212 S N -0.335 115.540 115.700 0.292 0.000 2.568 212 S HA 0.580 5.046 4.470 -0.007 0.000 0.302 212 S C 0.141 174.846 174.600 0.174 0.000 1.082 212 S CA -0.724 57.599 58.200 0.205 0.000 1.009 212 S CB 3.079 66.334 63.200 0.091 0.000 1.069 212 S HN 0.081 nan 8.310 nan 0.000 0.500 213 V N 3.221 123.209 119.914 0.124 0.000 2.347 213 V HA 0.434 4.550 4.120 -0.007 0.000 0.280 213 V C -0.673 175.380 176.094 -0.068 0.000 1.021 213 V CA -0.532 61.784 62.300 0.026 0.000 0.847 213 V CB 0.751 32.685 31.823 0.185 0.000 0.990 213 V HN 0.615 nan 8.190 nan 0.000 0.444 214 L N 5.554 126.587 121.223 -0.316 0.000 2.334 214 L HA 0.725 5.061 4.340 -0.007 0.000 0.270 214 L C -0.364 176.365 176.870 -0.235 0.000 1.018 214 L CA -0.176 54.411 54.840 -0.422 0.000 0.811 214 L CB 1.605 43.140 42.059 -0.873 0.000 1.271 214 L HN 0.674 nan 8.230 nan 0.000 0.443 215 F N -1.493 118.355 119.950 -0.169 0.000 2.577 215 F HA 0.862 5.385 4.527 -0.007 0.000 0.318 215 F C -0.496 175.334 175.800 0.050 0.000 1.065 215 F CA -0.818 57.158 58.000 -0.039 0.000 0.929 215 F CB 1.835 40.820 39.000 -0.026 0.000 1.237 215 F HN 0.244 nan 8.300 nan 0.000 0.468 216 S N 3.977 119.777 115.700 0.166 0.000 2.707 216 S HA 0.544 5.010 4.470 -0.007 0.000 0.303 216 S C -0.953 173.747 174.600 0.167 0.000 1.132 216 S CA -0.663 57.581 58.200 0.073 0.000 1.046 216 S CB 1.318 64.474 63.200 -0.073 0.000 1.004 216 S HN 0.852 nan 8.310 nan 0.000 0.483 217 M N 3.762 123.500 119.600 0.231 0.000 2.436 217 M HA 0.756 5.232 4.480 -0.007 0.000 0.331 217 M C 0.187 176.563 176.300 0.126 0.000 1.135 217 M CA 0.114 55.532 55.300 0.195 0.000 0.987 217 M CB 1.178 33.930 32.600 0.253 0.000 1.687 217 M HN 0.845 nan 8.290 nan 0.000 0.445 218 G N 2.884 111.739 108.800 0.091 0.000 2.609 218 G HA2 0.241 4.197 3.960 -0.007 0.000 0.082 218 G HA3 0.241 4.197 3.960 -0.007 0.000 0.082 218 G C -1.817 173.118 174.900 0.059 0.000 1.075 218 G CA -0.512 44.633 45.100 0.075 0.000 1.172 218 G HN 0.528 nan 8.290 nan 0.000 0.532 219 E N 0.442 120.675 120.200 0.055 0.000 2.275 219 E HA 0.388 4.734 4.350 -0.007 0.000 0.270 219 E C -1.132 175.496 176.600 0.046 0.000 0.882 219 E CA -0.580 55.848 56.400 0.046 0.000 0.758 219 E CB 2.478 32.202 29.700 0.039 0.000 1.195 219 E HN 0.426 nan 8.360 nan 0.000 0.419 220 L N 3.255 124.503 121.223 0.042 0.000 2.325 220 L HA 0.277 4.613 4.340 -0.007 0.000 0.284 220 L C -0.610 176.279 176.870 0.032 0.000 1.089 220 L CA 0.276 55.140 54.840 0.040 0.000 0.836 220 L CB 0.018 42.101 42.059 0.039 0.000 1.184 220 L HN 0.333 nan 8.230 nan 0.000 0.444 221 K N 4.811 125.229 120.400 0.031 0.000 2.482 221 K HA 0.289 4.605 4.320 -0.007 0.000 0.251 221 K C -0.496 176.114 176.600 0.017 0.000 0.936 221 K CA -0.738 55.563 56.287 0.022 0.000 0.791 221 K CB 1.855 34.368 32.500 0.023 0.000 1.213 221 K HN 0.436 nan 8.250 nan 0.000 0.428 222 E N 1.011 121.216 120.200 0.009 0.000 2.389 222 E HA -0.254 4.092 4.350 -0.007 0.000 0.243 222 E C 0.347 176.944 176.600 -0.005 0.000 1.154 222 E CA 0.726 57.127 56.400 0.001 0.000 0.723 222 E CB -1.284 28.418 29.700 0.003 0.000 1.261 222 E HN 1.177 nan 8.360 nan 0.000 0.390 223 G N -0.028 108.768 108.800 -0.006 0.000 2.168 223 G HA2 -0.332 3.624 3.960 -0.007 0.000 0.257 223 G HA3 -0.332 3.624 3.960 -0.007 0.000 0.257 223 G C -0.004 174.895 174.900 -0.002 0.000 0.997 223 G CA 1.052 46.142 45.100 -0.018 0.000 0.708 223 G HN 0.138 nan 8.290 nan 0.000 0.520 224 K N -0.742 119.670 120.400 0.020 0.000 2.468 224 K HA 0.555 4.871 4.320 -0.007 0.000 0.252 224 K C -0.826 175.813 176.600 0.066 0.000 0.932 224 K CA -1.183 55.131 56.287 0.044 0.000 0.794 224 K CB 2.287 34.808 32.500 0.034 0.000 1.241 224 K HN 0.215 nan 8.250 nan 0.000 0.428 225 L N 3.518 124.806 121.223 0.108 0.000 2.283 225 L HA 0.246 4.582 4.340 -0.007 0.000 0.287 225 L C -0.486 176.462 176.870 0.131 0.000 1.073 225 L CA 0.038 54.947 54.840 0.115 0.000 0.822 225 L CB 0.060 42.197 42.059 0.129 0.000 1.186 225 L HN 0.359 nan 8.230 nan 0.000 0.436 226 N N 5.051 123.806 118.700 0.092 0.000 2.401 226 N HA 0.141 4.877 4.740 -0.007 0.000 0.255 226 N C -0.890 174.678 175.510 0.096 0.000 1.110 226 N CA -0.232 52.869 53.050 0.086 0.000 0.949 226 N CB 1.545 40.068 38.487 0.060 0.000 1.110 226 N HN 0.345 nan 8.380 nan 0.000 0.490 227 V N 2.973 122.958 119.914 0.119 0.000 2.385 227 V HA 0.079 4.195 4.120 -0.007 0.000 0.269 227 V C 1.286 177.438 176.094 0.096 0.000 1.043 227 V CA -0.221 62.155 62.300 0.127 0.000 0.906 227 V CB 1.149 33.085 31.823 0.189 0.000 0.995 227 V HN 0.619 nan 8.190 nan 0.000 0.467 228 E N 3.234 123.488 120.200 0.089 0.000 2.030 228 E HA 0.103 4.449 4.350 -0.007 0.000 0.189 228 E C 0.216 176.863 176.600 0.079 0.000 0.974 228 E CA 0.668 57.114 56.400 0.077 0.000 0.807 228 E CB 0.304 30.049 29.700 0.076 0.000 0.771 228 E HN 0.537 nan 8.360 nan 0.000 0.451 229 K N 0.901 121.360 120.400 0.098 0.000 2.324 229 K HA 0.470 4.786 4.320 -0.007 0.000 0.253 229 K C -0.720 175.886 176.600 0.010 0.000 0.932 229 K CA -0.549 55.793 56.287 0.092 0.000 0.799 229 K CB 2.749 35.356 32.500 0.179 0.000 1.154 229 K HN -0.087 nan 8.250 nan 0.000 0.425 230 R N 0.961 121.382 120.500 -0.133 0.000 2.628 230 R HA 0.642 4.978 4.340 -0.007 0.000 0.288 230 R C -0.943 175.006 176.300 -0.584 0.000 0.980 230 R CA -0.453 55.432 56.100 -0.357 0.000 0.891 230 R CB 1.882 32.124 30.300 -0.096 0.000 1.188 230 R HN 0.861 nan 8.270 nan 0.000 0.450 231 G N 2.577 110.703 108.800 -1.124 0.000 2.554 231 G HA2 0.334 4.290 3.960 -0.007 0.000 0.306 231 G HA3 0.334 4.290 3.960 -0.007 0.000 0.306 231 G C -1.816 172.761 174.900 -0.538 0.000 1.320 231 G CA -0.866 43.794 45.100 -0.734 0.000 0.800 231 G HN 0.429 nan 8.290 nan 0.000 0.481 232 L N 0.805 121.941 121.223 -0.146 0.000 2.325 232 L HA 0.431 4.767 4.340 -0.007 0.000 0.279 232 L C 1.291 178.142 176.870 -0.033 0.000 1.054 232 L CA -0.793 53.966 54.840 -0.135 0.000 0.804 232 L CB 1.915 43.819 42.059 -0.258 0.000 1.200 232 L HN 0.408 nan 8.230 nan 0.000 0.436 233 L N 1.057 122.290 121.223 0.016 0.000 2.341 233 L HA 0.112 4.448 4.340 -0.007 0.000 0.214 233 L C 0.161 176.828 176.870 -0.338 0.000 1.115 233 L CA 1.078 55.890 54.840 -0.047 0.000 0.820 233 L CB 0.139 42.250 42.059 0.087 0.000 0.944 233 L HN 0.707 nan 8.230 nan 0.000 0.452 234 D N -2.323 117.817 120.400 -0.434 0.000 2.859 234 D HA 0.131 4.767 4.640 -0.007 0.000 0.223 234 D C -0.447 175.527 176.300 -0.543 0.000 1.218 234 D CA -0.425 53.225 54.000 -0.583 0.000 0.850 234 D CB 1.319 41.671 40.800 -0.747 0.000 1.656 234 D HN 0.038 nan 8.370 nan 0.000 0.484 235 H N 0.736 119.465 119.070 -0.569 0.000 2.652 235 H HA 0.308 4.860 4.556 -0.007 0.000 0.274 235 H C 1.119 176.143 175.328 -0.507 0.000 1.021 235 H CA -0.271 55.365 56.048 -0.686 0.000 1.187 235 H CB 1.330 30.253 29.762 -1.398 0.000 1.505 235 H HN 0.321 nan 8.280 nan 0.000 0.530 236 G N -0.223 108.349 108.800 -0.381 0.000 2.532 236 G HA2 0.095 4.051 3.960 -0.007 0.000 0.291 236 G HA3 0.095 4.051 3.960 -0.007 0.000 0.291 236 G C 1.204 175.874 174.900 -0.383 0.000 1.349 236 G CA 0.100 44.797 45.100 -0.672 0.000 1.038 236 G HN 0.297 nan 8.290 nan 0.000 0.518 237 T N -2.994 111.298 114.554 -0.437 0.000 3.067 237 T HA 0.145 4.491 4.350 -0.007 0.000 0.257 237 T C 0.233 174.917 174.700 -0.027 0.000 1.105 237 T CA 0.822 62.888 62.100 -0.056 0.000 1.104 237 T CB 0.252 69.216 68.868 0.159 0.000 0.925 237 T HN 0.314 nan 8.240 nan 0.000 0.498 238 D N 0.388 120.744 120.400 -0.073 0.000 2.552 238 D HA 0.347 4.983 4.640 -0.007 0.000 0.285 238 D C -1.801 174.532 176.300 0.055 0.000 1.206 238 D CA -0.368 53.608 54.000 -0.039 0.000 0.826 238 D CB 0.699 41.453 40.800 -0.077 0.000 1.179 238 D HN 0.293 nan 8.370 nan 0.000 0.508 239 F N 2.773 122.698 119.950 -0.042 0.000 2.787 239 F HA 0.373 4.896 4.527 -0.006 0.000 0.340 239 F C -2.220 173.685 175.800 0.175 0.000 1.232 239 F CA -0.702 57.313 58.000 0.026 0.000 1.051 239 F CB 1.254 40.236 39.000 -0.031 0.000 1.330 239 F HN 0.020 nan 8.300 nan 0.000 0.522 240 Y N 4.432 124.509 120.300 -0.371 0.000 2.581 240 Y HA 0.545 5.091 4.550 -0.007 0.000 0.337 240 Y C -0.010 175.826 175.900 -0.106 0.000 1.108 240 Y CA -0.617 57.430 58.100 -0.088 0.000 1.033 240 Y CB 2.213 40.780 38.460 0.177 0.000 1.318 240 Y HN 1.075 nan 8.280 nan 0.000 0.459 241 A N 2.051 124.385 122.820 -0.809 0.000 2.869 241 A HA 0.035 4.351 4.320 -0.007 0.000 0.280 241 A C 0.297 177.705 177.584 -0.292 0.000 1.458 241 A CA 0.788 52.525 52.037 -0.500 0.000 0.776 241 A CB -2.146 16.711 19.000 -0.239 0.000 1.028 241 A HN 1.868 nan 8.150 nan 0.000 0.547 242 A N -0.684 121.944 122.820 -0.319 0.000 2.540 242 A HA 0.476 4.792 4.320 -0.007 0.000 0.239 242 A C 0.401 177.945 177.584 -0.067 0.000 1.061 242 A CA 1.339 53.263 52.037 -0.189 0.000 0.758 242 A CB 0.190 19.170 19.000 -0.034 0.000 0.991 242 A HN 1.289 nan 8.150 nan 0.000 0.502 243 Q N 0.560 120.344 119.800 -0.027 0.000 2.423 243 Q HA 0.570 4.906 4.340 -0.007 0.000 0.278 243 Q C -0.859 175.175 176.000 0.058 0.000 1.097 243 Q CA -0.533 55.270 55.803 -0.001 0.000 0.809 243 Q CB 2.131 30.833 28.738 -0.060 0.000 1.391 243 Q HN 0.703 nan 8.270 nan 0.000 0.428 244 T N 1.753 116.364 114.554 0.094 0.000 2.895 244 T HA 0.491 4.837 4.350 -0.007 0.000 0.283 244 T C -0.973 173.842 174.700 0.193 0.000 1.014 244 T CA -0.304 61.906 62.100 0.184 0.000 1.037 244 T CB 0.296 69.269 68.868 0.175 0.000 1.006 244 T HN 0.347 nan 8.240 nan 0.000 0.468 245 F N 2.731 122.814 119.950 0.221 0.000 2.495 245 F HA 0.328 4.852 4.527 -0.006 0.000 0.365 245 F C 0.352 176.335 175.800 0.305 0.000 1.090 245 F CA -0.624 57.557 58.000 0.300 0.000 1.235 245 F CB 0.233 39.436 39.000 0.339 0.000 1.119 245 F HN 0.467 nan 8.300 nan 0.000 0.562 246 F N 2.468 122.633 119.950 0.358 0.000 2.443 246 F HA 0.455 4.979 4.527 -0.006 0.000 0.353 246 F C 0.987 177.026 175.800 0.398 0.000 1.101 246 F CA 0.517 58.715 58.000 0.329 0.000 1.226 246 F CB 0.789 39.962 39.000 0.289 0.000 1.140 246 F HN 0.688 nan 8.300 nan 0.000 0.557 247 G N 2.715 111.367 108.800 -0.247 0.000 2.141 247 G HA2 -0.226 3.730 3.960 -0.007 0.000 0.242 247 G HA3 -0.226 3.730 3.960 -0.007 0.000 0.242 247 G C 0.004 174.986 174.900 0.137 0.000 0.982 247 G CA 0.162 45.266 45.100 0.006 0.000 0.662 247 G HN 1.065 nan 8.290 nan 0.000 0.527 248 T N -2.543 112.064 114.554 0.089 0.000 2.944 248 T HA 0.641 4.987 4.350 -0.007 0.000 0.284 248 T C 0.786 175.461 174.700 -0.043 0.000 1.010 248 T CA 0.106 62.199 62.100 -0.013 0.000 1.025 248 T CB 1.991 70.873 68.868 0.023 0.000 1.079 248 T HN -0.130 nan 8.240 nan 0.000 0.516 249 D N 0.322 120.674 120.400 -0.080 0.000 2.137 249 D HA 0.037 4.673 4.640 -0.007 0.000 0.202 249 D C 0.958 177.234 176.300 -0.039 0.000 0.970 249 D CA 0.957 54.920 54.000 -0.061 0.000 0.837 249 D CB 0.015 40.770 40.800 -0.074 0.000 0.981 249 D HN 0.484 nan 8.370 nan 0.000 0.475 250 R N 0.365 120.839 120.500 -0.044 0.000 2.637 250 R HA 0.383 4.719 4.340 -0.007 0.000 0.269 250 R C -0.276 176.039 176.300 0.026 0.000 1.089 250 R CA -0.496 55.593 56.100 -0.019 0.000 1.177 250 R CB 1.153 31.427 30.300 -0.044 0.000 1.091 250 R HN -0.181 nan 8.270 nan 0.000 0.540 251 V N 2.912 122.857 119.914 0.052 0.000 2.389 251 V HA 0.161 4.277 4.120 -0.007 0.000 0.264 251 V C -0.235 175.927 176.094 0.112 0.000 1.049 251 V CA -0.282 62.074 62.300 0.093 0.000 0.932 251 V CB 1.189 33.063 31.823 0.084 0.000 1.011 251 V HN 0.392 nan 8.190 nan 0.000 0.475 252 V N 6.424 126.444 119.914 0.176 0.000 2.409 252 V HA 0.526 4.642 4.120 -0.007 0.000 0.291 252 V C -0.150 176.155 176.094 0.350 0.000 1.020 252 V CA -0.627 61.791 62.300 0.197 0.000 0.848 252 V CB 1.965 33.830 31.823 0.069 0.000 0.990 252 V HN 0.703 nan 8.190 nan 0.000 0.430 253 V N 3.748 123.832 119.914 0.283 0.000 2.581 253 V HA 0.734 4.850 4.120 -0.007 0.000 0.303 253 V C -0.532 175.759 176.094 0.328 0.000 1.041 253 V CA -0.638 61.841 62.300 0.297 0.000 0.907 253 V CB 1.862 33.845 31.823 0.267 0.000 0.994 253 V HN 0.663 nan 8.190 nan 0.000 0.442 254 I N 3.012 123.751 120.570 0.281 0.000 2.608 254 I HA 0.812 4.978 4.170 -0.007 0.000 0.295 254 I C 0.555 176.727 176.117 0.093 0.000 1.049 254 I CA -0.495 60.949 61.300 0.240 0.000 1.063 254 I CB 2.294 40.419 38.000 0.208 0.000 1.248 254 I HN 0.930 nan 8.210 nan 0.000 0.424 255 G N 3.068 111.878 108.800 0.016 0.000 2.537 255 G HA2 0.412 4.368 3.960 -0.007 0.000 0.308 255 G HA3 0.412 4.368 3.960 -0.007 0.000 0.308 255 G C -2.134 172.702 174.900 -0.107 0.000 1.237 255 G CA -0.490 44.373 45.100 -0.395 0.000 0.968 255 G HN 0.532 nan 8.290 nan 0.000 0.481 256 W N 1.722 122.838 121.300 -0.307 0.000 2.304 256 W HA 0.412 5.068 4.660 -0.006 0.000 0.313 256 W C 0.013 176.454 176.519 -0.131 0.000 1.323 256 W CA -0.968 56.276 57.345 -0.169 0.000 1.223 256 W CB 0.817 30.204 29.460 -0.122 0.000 1.237 256 W HN 0.184 nan 8.180 nan 0.000 0.535 257 L N 7.374 128.448 121.223 -0.248 0.000 2.598 257 L HA 0.259 4.595 4.340 -0.007 0.000 0.241 257 L C -0.305 176.211 176.870 -0.590 0.000 1.244 257 L CA 0.226 54.910 54.840 -0.259 0.000 1.198 257 L CB -0.504 41.493 42.059 -0.103 0.000 1.448 257 L HN 0.639 nan 8.230 nan 0.000 0.406 258 Q N 0.610 119.909 119.800 -0.835 0.000 2.756 258 Q HA 0.291 4.627 4.340 -0.007 0.000 0.295 258 Q C -1.740 173.791 176.000 -0.781 0.000 0.903 258 Q CA -0.486 54.724 55.803 -0.988 0.000 0.768 258 Q CB 2.230 29.775 28.738 -1.987 0.000 1.472 258 Q HN 0.246 nan 8.270 nan 0.000 0.416 259 S N 0.146 115.540 115.700 -0.511 0.000 2.532 259 S HA 0.396 4.862 4.470 -0.007 0.000 0.299 259 S C -0.455 174.003 174.600 -0.238 0.000 1.105 259 S CA -0.458 57.569 58.200 -0.288 0.000 1.018 259 S CB 0.533 63.666 63.200 -0.113 0.000 1.021 259 S HN 0.726 nan 8.310 nan 0.000 0.483 260 W N 3.636 124.908 121.300 -0.046 0.000 2.342 260 W HA -0.055 4.600 4.660 -0.007 0.000 0.297 260 W C 1.947 178.413 176.519 -0.088 0.000 1.213 260 W CA 0.654 58.002 57.345 0.006 0.000 1.251 260 W CB -0.270 29.150 29.460 -0.067 0.000 1.136 260 W HN 0.629 nan 8.180 nan 0.000 0.526 261 L N -0.101 121.183 121.223 0.103 0.000 2.079 261 L HA -0.191 4.145 4.340 -0.007 0.000 0.210 261 L C 2.038 178.867 176.870 -0.068 0.000 1.081 261 L CA 1.463 56.312 54.840 0.014 0.000 0.752 261 L CB -0.742 41.318 42.059 0.002 0.000 0.896 261 L HN 0.035 nan 8.230 nan 0.000 0.433 262 R N -1.574 118.822 120.500 -0.172 0.000 2.397 262 R HA 0.110 4.446 4.340 -0.007 0.000 0.241 262 R C 1.885 177.747 176.300 -0.730 0.000 0.914 262 R CA 0.059 55.938 56.100 -0.369 0.000 1.071 262 R CB 0.148 30.248 30.300 -0.334 0.000 1.116 262 R HN 0.151 nan 8.270 nan 0.000 0.524 263 T N 0.662 114.937 114.554 -0.466 0.000 2.746 263 T HA -0.120 4.226 4.350 -0.007 0.000 0.267 263 T C 1.949 176.444 174.700 -0.341 0.000 1.039 263 T CA 1.823 63.661 62.100 -0.436 0.000 1.142 263 T CB -0.267 68.597 68.868 -0.007 0.000 0.866 263 T HN 0.524 nan 8.240 nan 0.000 0.444 264 G N 1.113 109.795 108.800 -0.197 0.000 2.499 264 G HA2 -0.157 3.799 3.960 -0.007 0.000 0.221 264 G HA3 -0.157 3.799 3.960 -0.007 0.000 0.221 264 G C 1.361 176.164 174.900 -0.162 0.000 1.109 264 G CA 0.522 45.545 45.100 -0.129 0.000 0.749 264 G HN 0.479 nan 8.290 nan 0.000 0.568 265 L N -0.876 120.187 121.223 -0.265 0.000 2.395 265 L HA 0.189 4.525 4.340 -0.007 0.000 0.218 265 L C 0.570 177.421 176.870 -0.032 0.000 1.130 265 L CA -0.118 54.633 54.840 -0.149 0.000 0.826 265 L CB -0.117 41.874 42.059 -0.114 0.000 0.941 265 L HN 0.237 nan 8.230 nan 0.000 0.451 266 Y N 1.081 121.239 120.300 -0.237 0.000 2.313 266 Y HA 0.177 4.723 4.550 -0.007 0.000 0.332 266 Y C -1.314 174.261 175.900 -0.542 0.000 1.071 266 Y CA -2.297 55.502 58.100 -0.502 0.000 1.169 266 Y CB 0.760 38.962 38.460 -0.429 0.000 1.192 266 Y HN -0.086 nan 8.280 nan 0.000 0.487 267 P HA -0.026 nan 4.420 nan 0.000 0.257 267 P C 1.042 178.100 177.300 -0.403 0.000 1.325 267 P CA 0.481 63.330 63.100 -0.418 0.000 0.850 267 P CB -0.055 31.408 31.700 -0.395 0.000 1.324 268 T N -2.778 111.433 114.554 -0.572 0.000 2.995 268 T HA -0.030 4.316 4.350 -0.007 0.000 0.269 268 T C 1.746 176.088 174.700 -0.596 0.000 1.091 268 T CA 0.696 62.363 62.100 -0.721 0.000 1.128 268 T CB -0.484 67.515 68.868 -1.448 0.000 0.891 268 T HN 0.065 nan 8.240 nan 0.000 0.492 269 K N 0.963 121.152 120.400 -0.351 0.000 2.089 269 K HA -0.155 4.161 4.320 -0.007 0.000 0.210 269 K C 2.496 179.034 176.600 -0.105 0.000 1.048 269 K CA 1.733 57.920 56.287 -0.167 0.000 0.926 269 K CB -0.197 32.265 32.500 -0.064 0.000 0.714 269 K HN 0.255 nan 8.250 nan 0.000 0.448 270 R N 1.143 121.587 120.500 -0.093 0.000 2.193 270 R HA -0.090 4.246 4.340 -0.007 0.000 0.229 270 R C 1.528 177.833 176.300 0.007 0.000 1.110 270 R CA 1.194 57.279 56.100 -0.026 0.000 0.988 270 R CB -0.173 30.122 30.300 -0.009 0.000 0.871 270 R HN 0.398 nan 8.270 nan 0.000 0.458 271 E N -0.900 119.291 120.200 -0.016 0.000 2.478 271 E HA 0.133 4.479 4.350 -0.007 0.000 0.194 271 E C 0.676 177.398 176.600 0.204 0.000 1.045 271 E CA 0.473 56.941 56.400 0.113 0.000 0.868 271 E CB 0.429 30.274 29.700 0.241 0.000 0.885 271 E HN 0.482 nan 8.360 nan 0.000 0.505 272 G N 1.383 110.243 108.800 0.100 0.000 2.159 272 G HA2 -0.180 3.776 3.960 -0.007 0.000 0.227 272 G HA3 -0.180 3.776 3.960 -0.007 0.000 0.227 272 G C -0.277 174.791 174.900 0.279 0.000 0.986 272 G CA 0.129 45.333 45.100 0.174 0.000 0.651 272 G HN 0.254 nan 8.290 nan 0.000 0.523 273 W N -0.371 120.992 121.300 0.105 0.000 3.062 273 W HA 0.791 5.446 4.660 -0.007 0.000 0.336 273 W C -0.997 175.589 176.519 0.112 0.000 1.224 273 W CA -1.575 55.845 57.345 0.125 0.000 1.159 273 W CB 0.754 30.291 29.460 0.129 0.000 1.454 273 W HN 0.104 nan 8.180 nan 0.000 0.569 274 N N -0.091 118.753 118.700 0.239 0.000 2.371 274 N HA 0.515 5.251 4.740 -0.007 0.000 0.280 274 N C -0.785 174.741 175.510 0.026 0.000 1.084 274 N CA 0.197 53.224 53.050 -0.037 0.000 0.892 274 N CB 1.999 40.568 38.487 0.138 0.000 1.653 274 N HN 1.080 nan 8.380 nan 0.000 0.480 275 G N 0.504 109.315 108.800 0.018 0.000 2.770 275 G HA2 0.073 4.029 3.960 -0.007 0.000 0.686 275 G HA3 0.073 4.029 3.960 -0.007 0.000 0.686 275 G C -1.742 173.294 174.900 0.226 0.000 1.180 275 G CA -0.736 44.422 45.100 0.097 0.000 0.767 275 G HN 0.524 nan 8.290 nan 0.000 0.646 276 V N 3.639 123.607 119.914 0.090 0.000 2.888 276 V HA 0.759 4.875 4.120 -0.007 0.000 0.309 276 V C 0.140 176.299 176.094 0.108 0.000 1.114 276 V CA -1.201 61.151 62.300 0.087 0.000 0.940 276 V CB 2.067 33.869 31.823 -0.035 0.000 1.021 276 V HN 0.871 nan 8.190 nan 0.000 0.426 277 M N 2.595 122.306 119.600 0.185 0.000 2.314 277 M HA 0.431 4.907 4.480 -0.007 0.000 0.342 277 M C 0.586 177.043 176.300 0.262 0.000 1.171 277 M CA -0.074 55.342 55.300 0.193 0.000 1.098 277 M CB 1.515 34.193 32.600 0.130 0.000 1.559 277 M HN 0.907 nan 8.290 nan 0.000 0.459 278 S N 1.959 117.809 115.700 0.251 0.000 2.584 278 S HA 0.391 4.857 4.470 -0.007 0.000 0.270 278 S C 0.099 174.885 174.600 0.309 0.000 1.346 278 S CA -0.757 57.651 58.200 0.345 0.000 1.018 278 S CB 0.456 63.924 63.200 0.448 0.000 0.899 278 S HN 0.474 nan 8.310 nan 0.000 0.542 279 L N 2.161 123.539 121.223 0.257 0.000 2.499 279 L HA 0.329 4.665 4.340 -0.007 0.000 0.281 279 L C -2.035 174.915 176.870 0.134 0.000 1.234 279 L CA -1.508 53.373 54.840 0.067 0.000 0.839 279 L CB -0.878 41.119 42.059 -0.104 0.000 1.104 279 L HN 0.589 nan 8.230 nan 0.000 0.500 280 P HA 0.351 nan 4.420 nan 0.000 0.275 280 P C -1.195 176.119 177.300 0.023 0.000 1.227 280 P CA -0.449 62.712 63.100 0.103 0.000 0.781 280 P CB 0.799 32.529 31.700 0.050 0.000 0.906 281 R N 0.790 121.348 120.500 0.096 0.000 2.740 281 R HA 0.476 4.812 4.340 -0.007 0.000 0.282 281 R C -0.173 176.165 176.300 0.062 0.000 0.969 281 R CA -0.815 55.321 56.100 0.060 0.000 0.918 281 R CB 1.444 31.834 30.300 0.151 0.000 1.175 281 R HN 0.429 nan 8.270 nan 0.000 0.464 282 E N 2.044 122.264 120.200 0.033 0.000 2.216 282 E HA 0.272 4.618 4.350 -0.007 0.000 0.279 282 E C -1.001 175.689 176.600 0.150 0.000 0.997 282 E CA -0.740 55.698 56.400 0.063 0.000 0.817 282 E CB 0.774 30.473 29.700 -0.002 0.000 1.096 282 E HN 0.167 nan 8.360 nan 0.000 0.393 283 L N 5.340 126.645 121.223 0.137 0.000 2.295 283 L HA 0.413 4.749 4.340 -0.007 0.000 0.285 283 L C -0.843 176.136 176.870 0.181 0.000 1.035 283 L CA -0.500 54.405 54.840 0.108 0.000 0.806 283 L CB 0.628 42.704 42.059 0.028 0.000 1.214 283 L HN 0.488 nan 8.230 nan 0.000 0.426 284 Y N 1.347 121.615 120.300 -0.053 0.000 2.638 284 Y HA 0.836 5.382 4.550 -0.007 0.000 0.335 284 Y C -1.420 174.450 175.900 -0.051 0.000 1.155 284 Y CA -1.632 56.441 58.100 -0.044 0.000 1.046 284 Y CB 1.107 39.547 38.460 -0.033 0.000 1.303 284 Y HN 0.102 nan 8.280 nan 0.000 0.460 285 V N 1.985 121.884 119.914 -0.024 0.000 2.448 285 V HA 0.560 4.676 4.120 -0.007 0.000 0.295 285 V C -0.831 175.261 176.094 -0.003 0.000 1.025 285 V CA -0.617 61.624 62.300 -0.098 0.000 0.859 285 V CB 1.309 33.108 31.823 -0.039 0.000 0.988 285 V HN 0.831 nan 8.190 nan 0.000 0.431 286 E N 3.939 124.101 120.200 -0.063 0.000 2.290 286 E HA 0.378 4.724 4.350 -0.007 0.000 0.274 286 E C -0.594 176.007 176.600 0.000 0.000 0.889 286 E CA -0.648 55.767 56.400 0.026 0.000 0.760 286 E CB 1.120 30.886 29.700 0.111 0.000 1.206 286 E HN 0.696 nan 8.360 nan 0.000 0.419 287 N N 4.087 122.800 118.700 0.021 0.000 2.727 287 N HA -0.240 4.496 4.740 -0.007 0.000 0.249 287 N C -0.394 175.126 175.510 0.017 0.000 1.048 287 N CA 1.138 54.200 53.050 0.021 0.000 0.714 287 N CB -1.324 37.177 38.487 0.024 0.000 0.959 287 N HN 0.856 nan 8.380 nan 0.000 0.544 288 N N -1.009 117.699 118.700 0.014 0.000 2.714 288 N HA -0.228 4.507 4.740 -0.007 0.000 0.250 288 N C -0.683 174.838 175.510 0.018 0.000 1.117 288 N CA 1.528 54.589 53.050 0.019 0.000 0.719 288 N CB -0.404 38.101 38.487 0.030 0.000 1.081 288 N HN 0.760 nan 8.380 nan 0.000 0.557 289 E N 0.192 120.383 120.200 -0.015 0.000 2.234 289 E HA 0.385 4.731 4.350 -0.007 0.000 0.266 289 E C -0.400 176.117 176.600 -0.138 0.000 0.877 289 E CA -0.664 55.718 56.400 -0.030 0.000 0.758 289 E CB 1.371 31.060 29.700 -0.018 0.000 1.170 289 E HN 0.140 nan 8.360 nan 0.000 0.415 290 L N 4.151 125.265 121.223 -0.181 0.000 2.418 290 L HA 0.303 4.639 4.340 -0.007 0.000 0.274 290 L C -0.767 175.861 176.870 -0.403 0.000 1.135 290 L CA 0.548 55.158 54.840 -0.383 0.000 0.870 290 L CB 0.179 41.804 42.059 -0.723 0.000 1.154 290 L HN 0.586 nan 8.230 nan 0.000 0.462 291 K N 3.412 123.499 120.400 -0.521 0.000 2.328 291 K HA 0.652 4.968 4.320 -0.007 0.000 0.246 291 K C -1.376 175.027 176.600 -0.327 0.000 0.955 291 K CA -0.793 55.191 56.287 -0.505 0.000 0.817 291 K CB 2.789 34.763 32.500 -0.877 0.000 1.208 291 K HN 0.322 nan 8.250 nan 0.000 0.432 292 V N 2.756 122.634 119.914 -0.060 0.000 2.483 292 V HA 0.391 4.507 4.120 -0.007 0.000 0.297 292 V C -0.794 175.456 176.094 0.260 0.000 1.027 292 V CA -0.796 61.564 62.300 0.101 0.000 0.855 292 V CB 1.415 33.276 31.823 0.064 0.000 0.995 292 V HN 0.808 nan 8.190 nan 0.000 0.424 293 K N 4.516 125.063 120.400 0.245 0.000 2.482 293 K HA 0.809 5.125 4.320 -0.007 0.000 0.257 293 K C -3.256 173.260 176.600 -0.140 0.000 0.969 293 K CA -2.255 54.102 56.287 0.118 0.000 0.842 293 K CB 2.596 35.168 32.500 0.119 0.000 1.359 293 K HN 0.286 nan 8.250 nan 0.000 0.441 294 P HA 0.003 nan 4.420 nan 0.000 0.271 294 P C -0.277 176.853 177.300 -0.283 0.000 1.218 294 P CA -0.560 62.203 63.100 -0.561 0.000 0.780 294 P CB 0.704 31.963 31.700 -0.734 0.000 0.901 295 V N 3.375 123.144 119.914 -0.241 0.000 2.788 295 V HA -0.090 4.026 4.120 -0.007 0.000 0.307 295 V C 1.399 177.372 176.094 -0.202 0.000 1.069 295 V CA 0.848 63.028 62.300 -0.201 0.000 1.173 295 V CB 0.058 31.759 31.823 -0.204 0.000 0.925 295 V HN 0.604 nan 8.190 nan 0.000 0.492 296 D N 3.061 123.354 120.400 -0.179 0.000 2.218 296 D HA -0.132 4.504 4.640 -0.007 0.000 0.204 296 D C 1.841 178.042 176.300 -0.164 0.000 0.976 296 D CA 1.113 55.018 54.000 -0.158 0.000 0.853 296 D CB 0.179 40.892 40.800 -0.144 0.000 0.939 296 D HN 0.719 nan 8.370 nan 0.000 0.481 297 E N 0.283 120.367 120.200 -0.194 0.000 2.265 297 E HA -0.110 4.236 4.350 -0.007 0.000 0.196 297 E C 1.776 178.255 176.600 -0.202 0.000 0.996 297 E CA 0.111 56.390 56.400 -0.201 0.000 0.832 297 E CB -0.061 29.485 29.700 -0.256 0.000 0.756 297 E HN 0.112 nan 8.360 nan 0.000 0.491 298 L N 0.178 121.276 121.223 -0.208 0.000 2.353 298 L HA -0.126 4.210 4.340 -0.007 0.000 0.220 298 L C 1.735 178.525 176.870 -0.133 0.000 1.133 298 L CA 1.343 56.064 54.840 -0.198 0.000 0.798 298 L CB -0.814 41.112 42.059 -0.222 0.000 0.922 298 L HN 0.281 nan 8.230 nan 0.000 0.445 299 L N -0.876 120.267 121.223 -0.133 0.000 2.191 299 L HA -0.174 4.162 4.340 -0.007 0.000 0.212 299 L C 2.534 179.302 176.870 -0.169 0.000 1.103 299 L CA 0.912 55.656 54.840 -0.160 0.000 0.769 299 L CB -0.673 41.288 42.059 -0.163 0.000 0.908 299 L HN 0.253 nan 8.230 nan 0.000 0.438 300 A N 0.085 122.821 122.820 -0.139 0.000 2.070 300 A HA -0.115 4.201 4.320 -0.007 0.000 0.220 300 A C 2.180 179.709 177.584 -0.092 0.000 1.159 300 A CA 1.079 53.058 52.037 -0.097 0.000 0.656 300 A CB -0.543 18.430 19.000 -0.044 0.000 0.800 300 A HN 0.420 nan 8.150 nan 0.000 0.453 301 L N -0.300 120.831 121.223 -0.153 0.000 2.376 301 L HA -0.058 4.278 4.340 -0.007 0.000 0.219 301 L C 0.744 177.538 176.870 -0.127 0.000 1.133 301 L CA 0.149 54.887 54.840 -0.170 0.000 0.816 301 L CB -0.335 41.549 42.059 -0.290 0.000 0.933 301 L HN 0.306 nan 8.230 nan 0.000 0.449 302 R N 1.019 121.427 120.500 -0.154 0.000 2.449 302 R HA 0.032 4.368 4.340 -0.007 0.000 0.296 302 R C 0.550 176.819 176.300 -0.051 0.000 1.047 302 R CA 0.072 56.084 56.100 -0.147 0.000 1.018 302 R CB 0.877 30.909 30.300 -0.446 0.000 0.962 302 R HN 0.164 nan 8.270 nan 0.000 0.428 303 K N 1.411 121.835 120.400 0.039 0.000 2.240 303 K HA 0.081 4.397 4.320 -0.007 0.000 0.202 303 K C 0.233 176.885 176.600 0.086 0.000 1.053 303 K CA 0.379 56.697 56.287 0.052 0.000 0.973 303 K CB 0.528 33.067 32.500 0.065 0.000 0.924 303 K HN 0.204 nan 8.250 nan 0.000 0.477 304 R N 0.585 121.177 120.500 0.152 0.000 2.594 304 R HA 0.167 4.503 4.340 -0.007 0.000 0.265 304 R C -1.955 174.475 176.300 0.217 0.000 1.070 304 R CA -0.579 55.613 56.100 0.153 0.000 0.909 304 R CB 1.254 31.606 30.300 0.087 0.000 1.243 304 R HN -0.186 nan 8.270 nan 0.000 0.455 305 K N 3.208 123.705 120.400 0.162 0.000 2.349 305 K HA 0.168 4.484 4.320 -0.007 0.000 0.289 305 K C 0.560 177.102 176.600 -0.096 0.000 1.064 305 K CA 0.035 56.264 56.287 -0.097 0.000 0.947 305 K CB 0.668 33.074 32.500 -0.157 0.000 1.007 305 K HN 0.510 nan 8.250 nan 0.000 0.478 306 V N 2.414 122.260 119.914 -0.114 0.000 3.565 306 V HA 0.357 4.473 4.120 -0.007 0.000 0.260 306 V C -0.016 176.077 176.094 -0.001 0.000 1.231 306 V CA -0.058 62.214 62.300 -0.047 0.000 1.100 306 V CB -0.466 31.341 31.823 -0.027 0.000 0.807 306 V HN 0.618 nan 8.190 nan 0.000 0.454 307 F N 1.522 121.315 119.950 -0.262 0.000 2.641 307 F HA 0.704 5.227 4.527 -0.007 0.000 0.308 307 F C -1.277 174.337 175.800 -0.311 0.000 1.105 307 F CA -0.597 57.240 58.000 -0.271 0.000 0.964 307 F CB 1.896 40.725 39.000 -0.285 0.000 1.294 307 F HN 0.370 nan 8.300 nan 0.000 0.442 308 E N 2.188 121.717 120.200 -1.119 0.000 2.392 308 E HA 0.597 4.943 4.350 -0.007 0.000 0.279 308 E C -1.891 174.019 176.600 -1.150 0.000 0.964 308 E CA -1.040 54.842 56.400 -0.864 0.000 0.777 308 E CB 2.476 31.889 29.700 -0.479 0.000 1.249 308 E HN 0.595 nan 8.360 nan 0.000 0.449 309 T N -0.124 114.036 114.554 -0.656 0.000 2.982 309 T HA 0.589 4.935 4.350 -0.007 0.000 0.321 309 T C -1.082 173.504 174.700 -0.189 0.000 1.229 309 T CA 0.127 61.947 62.100 -0.466 0.000 1.044 309 T CB 1.614 70.167 68.868 -0.526 0.000 1.184 309 T HN 0.677 nan 8.240 nan 0.000 0.477 310 A N 3.507 126.258 122.820 -0.116 0.000 2.500 310 A HA 0.540 4.856 4.320 -0.007 0.000 0.267 310 A C 0.431 178.027 177.584 0.020 0.000 1.290 310 A CA -0.046 51.970 52.037 -0.035 0.000 0.928 310 A CB 0.038 19.015 19.000 -0.038 0.000 1.066 310 A HN 0.601 nan 8.150 nan 0.000 0.516 311 K N -0.126 120.307 120.400 0.056 0.000 2.477 311 K HA 0.517 4.833 4.320 -0.007 0.000 0.255 311 K C -0.616 176.114 176.600 0.216 0.000 0.952 311 K CA -0.568 55.792 56.287 0.122 0.000 0.826 311 K CB 2.049 34.636 32.500 0.145 0.000 1.331 311 K HN 0.169 nan 8.250 nan 0.000 0.437 312 S N 0.369 116.169 115.700 0.167 0.000 2.573 312 S HA 0.579 5.045 4.470 -0.007 0.000 0.277 312 S C 0.234 174.933 174.600 0.165 0.000 1.346 312 S CA 0.085 58.384 58.200 0.164 0.000 1.034 312 S CB 1.035 64.275 63.200 0.067 0.000 0.879 312 S HN 0.836 nan 8.310 nan 0.000 0.528 313 G N 0.569 109.396 108.800 0.045 0.000 2.341 313 G HA2 0.397 4.353 3.960 -0.007 0.000 0.293 313 G HA3 0.397 4.353 3.960 -0.007 0.000 0.293 313 G C -1.524 172.972 174.900 -0.675 0.000 1.298 313 G CA -0.846 44.012 45.100 -0.403 0.000 0.868 313 G HN 0.643 nan 8.290 nan 0.000 0.540 314 T N 0.664 114.664 114.554 -0.923 0.000 2.792 314 T HA 0.717 5.063 4.350 -0.007 0.000 0.280 314 T C -1.259 172.978 174.700 -0.771 0.000 0.990 314 T CA -0.031 61.693 62.100 -0.627 0.000 0.960 314 T CB 0.737 69.418 68.868 -0.311 0.000 0.939 314 T HN 0.432 nan 8.240 nan 0.000 0.439 315 F N 1.870 121.756 119.950 -0.107 0.000 2.578 315 F HA 0.557 5.079 4.527 -0.007 0.000 0.311 315 F C -0.354 175.327 175.800 -0.198 0.000 1.094 315 F CA -1.373 56.545 58.000 -0.136 0.000 0.923 315 F CB 1.372 40.227 39.000 -0.241 0.000 1.230 315 F HN 0.336 nan 8.300 nan 0.000 0.450 316 L N 4.202 125.461 121.223 0.060 0.000 2.360 316 L HA 0.473 4.809 4.340 -0.007 0.000 0.276 316 L C -1.040 175.787 176.870 -0.071 0.000 1.121 316 L CA 0.081 54.915 54.840 -0.010 0.000 0.845 316 L CB 0.234 42.306 42.059 0.021 0.000 1.143 316 L HN 0.518 nan 8.230 nan 0.000 0.452 317 L N 4.643 125.784 121.223 -0.137 0.000 2.307 317 L HA 0.292 4.628 4.340 -0.007 0.000 0.282 317 L C -0.107 176.723 176.870 -0.068 0.000 1.051 317 L CA -0.471 54.260 54.840 -0.182 0.000 0.804 317 L CB 1.201 43.075 42.059 -0.308 0.000 1.197 317 L HN 0.616 nan 8.230 nan 0.000 0.431 318 D N 2.591 122.971 120.400 -0.034 0.000 2.713 318 D HA 0.258 4.894 4.640 -0.007 0.000 0.229 318 D C -0.673 175.629 176.300 0.003 0.000 1.136 318 D CA 0.056 54.057 54.000 0.001 0.000 1.010 318 D CB 0.240 41.051 40.800 0.019 0.000 1.084 318 D HN 0.244 nan 8.370 nan 0.000 0.495 319 V N -1.064 118.857 119.914 0.013 0.000 2.789 319 V HA 0.476 4.591 4.120 -0.007 0.000 0.311 319 V C 0.556 176.700 176.094 0.084 0.000 1.073 319 V CA -0.841 61.495 62.300 0.060 0.000 0.921 319 V CB 2.331 34.212 31.823 0.096 0.000 1.009 319 V HN 0.012 nan 8.190 nan 0.000 0.426 320 K N 1.278 121.732 120.400 0.090 0.000 2.355 320 K HA 0.298 4.614 4.320 -0.007 0.000 0.198 320 K C 0.174 176.822 176.600 0.080 0.000 1.039 320 K CA 0.263 56.594 56.287 0.074 0.000 1.075 320 K CB 0.483 33.019 32.500 0.060 0.000 0.870 320 K HN 0.958 nan 8.250 nan 0.000 0.540 321 E N -0.110 120.157 120.200 0.112 0.000 2.433 321 E HA 0.211 4.557 4.350 -0.007 0.000 0.278 321 E C -1.161 175.506 176.600 0.112 0.000 0.976 321 E CA -0.863 55.592 56.400 0.091 0.000 0.793 321 E CB 0.455 30.200 29.700 0.075 0.000 1.311 321 E HN -0.218 nan 8.360 nan 0.000 0.460 322 N N 0.702 119.404 118.700 0.003 0.000 2.605 322 N HA 0.148 4.884 4.740 -0.007 0.000 0.258 322 N C -0.960 174.502 175.510 -0.079 0.000 1.156 322 N CA 0.106 53.078 53.050 -0.130 0.000 1.008 322 N CB 0.317 38.644 38.487 -0.266 0.000 1.354 322 N HN 0.412 nan 8.380 nan 0.000 0.509 323 S N 2.277 117.989 115.700 0.021 0.000 2.777 323 S HA 0.264 4.730 4.470 -0.007 0.000 0.140 323 S C -1.630 173.148 174.600 0.297 0.000 1.233 323 S CA -0.727 57.614 58.200 0.235 0.000 1.157 323 S CB -0.534 62.830 63.200 0.272 0.000 1.600 323 S HN 0.446 nan 8.310 nan 0.000 0.432 324 Y N -0.370 120.065 120.300 0.224 0.000 2.656 324 Y HA 0.746 5.292 4.550 -0.007 0.000 0.334 324 Y C -1.174 174.776 175.900 0.083 0.000 1.179 324 Y CA -1.188 56.987 58.100 0.126 0.000 1.050 324 Y CB 0.697 39.211 38.460 0.090 0.000 1.308 324 Y HN 0.279 nan 8.280 nan 0.000 0.456 325 E N 2.463 122.845 120.200 0.303 0.000 2.191 325 E HA 0.540 4.886 4.350 -0.007 0.000 0.263 325 E C -1.514 175.176 176.600 0.149 0.000 0.881 325 E CA -0.738 55.688 56.400 0.043 0.000 0.757 325 E CB 1.224 30.806 29.700 -0.197 0.000 1.147 325 E HN 0.737 nan 8.360 nan 0.000 0.414 326 I N 4.182 124.830 120.570 0.130 0.000 2.342 326 I HA 0.228 4.394 4.170 -0.007 0.000 0.291 326 I C -0.488 175.685 176.117 0.093 0.000 1.010 326 I CA -0.837 60.535 61.300 0.121 0.000 1.308 326 I CB 1.493 39.600 38.000 0.178 0.000 1.400 326 I HN 0.249 nan 8.210 nan 0.000 0.488 327 V N 6.115 126.090 119.914 0.102 0.000 2.407 327 V HA 0.316 4.432 4.120 -0.007 0.000 0.291 327 V C -0.596 175.575 176.094 0.128 0.000 1.018 327 V CA -0.485 61.891 62.300 0.127 0.000 0.842 327 V CB 1.659 33.583 31.823 0.168 0.000 0.996 327 V HN 0.884 nan 8.190 nan 0.000 0.426 328 C N 5.089 124.496 119.300 0.178 0.000 2.446 328 C HA 0.741 5.197 4.460 -0.007 0.000 0.329 328 C C -0.433 174.728 174.990 0.285 0.000 1.166 328 C CA -0.338 58.810 59.018 0.217 0.000 1.341 328 C CB 0.837 28.721 27.740 0.241 0.000 1.970 328 C HN 0.976 nan 8.230 nan 0.000 0.452 329 E N 4.355 124.689 120.200 0.223 0.000 2.179 329 E HA 0.815 5.161 4.350 -0.007 0.000 0.275 329 E C -0.609 176.151 176.600 0.267 0.000 0.945 329 E CA -0.094 56.398 56.400 0.153 0.000 0.792 329 E CB 1.209 30.942 29.700 0.056 0.000 1.125 329 E HN 0.609 nan 8.360 nan 0.000 0.397 330 F N -1.073 118.907 119.950 0.050 0.000 2.713 330 F HA 0.668 5.191 4.527 -0.007 0.000 0.311 330 F C -0.865 174.967 175.800 0.055 0.000 1.141 330 F CA -1.238 56.795 58.000 0.056 0.000 0.939 330 F CB 0.967 40.011 39.000 0.073 0.000 1.325 330 F HN 0.276 nan 8.300 nan 0.000 0.453 331 S N 0.811 116.623 115.700 0.188 0.000 2.549 331 S HA 0.870 5.336 4.470 -0.007 0.000 0.297 331 S C 0.202 174.953 174.600 0.251 0.000 1.115 331 S CA -0.083 58.176 58.200 0.098 0.000 1.059 331 S CB 0.984 64.223 63.200 0.065 0.000 1.046 331 S HN 2.576 nan 8.310 nan 0.000 0.506 332 G N 2.468 111.382 108.800 0.190 0.000 2.531 332 G HA2 -0.210 3.746 3.960 -0.007 0.000 0.274 332 G HA3 -0.210 3.746 3.960 -0.007 0.000 0.274 332 G C -0.509 174.584 174.900 0.321 0.000 1.159 332 G CA 0.140 45.362 45.100 0.203 0.000 0.969 332 G HN 0.933 nan 8.290 nan 0.000 0.554 333 E N -0.188 120.137 120.200 0.209 0.000 2.283 333 E HA 0.705 5.051 4.350 -0.007 0.000 0.267 333 E C -0.183 176.424 176.600 0.010 0.000 1.045 333 E CA -0.315 56.161 56.400 0.126 0.000 0.884 333 E CB 2.262 31.989 29.700 0.045 0.000 1.106 333 E HN 0.619 nan 8.360 nan 0.000 0.408 334 I N 0.273 120.745 120.570 -0.163 0.000 2.918 334 I HA 0.198 4.364 4.170 -0.007 0.000 0.301 334 I C -1.724 174.241 176.117 -0.253 0.000 1.312 334 I CA -0.414 60.684 61.300 -0.337 0.000 1.007 334 I CB 2.327 39.777 38.000 -0.917 0.000 1.281 334 I HN 0.510 nan 8.210 nan 0.000 0.440 335 E N 5.875 125.951 120.200 -0.205 0.000 2.218 335 E HA 0.475 4.821 4.350 -0.007 0.000 0.263 335 E C -2.069 174.441 176.600 -0.150 0.000 0.879 335 E CA -0.725 55.572 56.400 -0.172 0.000 0.762 335 E CB 1.997 31.623 29.700 -0.124 0.000 1.166 335 E HN 0.452 nan 8.360 nan 0.000 0.415 336 L N 4.706 125.839 121.223 -0.150 0.000 2.333 336 L HA 0.539 4.875 4.340 -0.007 0.000 0.280 336 L C -1.227 175.600 176.870 -0.072 0.000 1.004 336 L CA -0.375 54.414 54.840 -0.085 0.000 0.820 336 L CB 1.355 43.379 42.059 -0.058 0.000 1.247 336 L HN 0.550 nan 8.230 nan 0.000 0.416 337 R N 6.308 126.778 120.500 -0.050 0.000 2.599 337 R HA 0.770 5.106 4.340 -0.007 0.000 0.295 337 R C -0.914 175.364 176.300 -0.038 0.000 0.963 337 R CA -0.687 55.374 56.100 -0.065 0.000 0.883 337 R CB 2.034 32.277 30.300 -0.094 0.000 1.171 337 R HN 0.718 nan 8.270 nan 0.000 0.450 338 M N 0.288 119.858 119.600 -0.050 0.000 2.395 338 M HA 0.831 5.307 4.480 -0.007 0.000 0.307 338 M C -0.426 175.642 176.300 -0.388 0.000 1.091 338 M CA -0.666 54.612 55.300 -0.037 0.000 0.919 338 M CB 2.458 35.176 32.600 0.196 0.000 1.662 338 M HN 0.747 nan 8.290 nan 0.000 0.440 339 G N 2.473 111.035 108.800 -0.396 0.000 2.356 339 G HA2 0.448 4.404 3.960 -0.007 0.000 0.281 339 G HA3 0.448 4.404 3.960 -0.007 0.000 0.281 339 G C -2.017 172.748 174.900 -0.225 0.000 1.246 339 G CA -0.242 44.424 45.100 -0.723 0.000 0.889 339 G HN 1.043 nan 8.290 nan 0.000 0.486 340 N N -1.783 116.824 118.700 -0.154 0.000 3.479 340 N HA 0.352 5.088 4.740 -0.007 0.000 0.336 340 N C 0.505 175.990 175.510 -0.041 0.000 1.623 340 N CA -0.232 52.805 53.050 -0.021 0.000 0.759 340 N CB 0.629 39.162 38.487 0.078 0.000 2.016 340 N HN 0.448 nan 8.380 nan 0.000 0.637 341 E N -0.698 119.495 120.200 -0.012 0.000 2.268 341 E HA 0.023 4.369 4.350 -0.007 0.000 0.195 341 E C 0.393 176.981 176.600 -0.019 0.000 0.995 341 E CA 1.087 57.476 56.400 -0.019 0.000 0.836 341 E CB -0.028 29.668 29.700 -0.007 0.000 0.763 341 E HN 0.478 nan 8.360 nan 0.000 0.491 342 S N -0.485 115.211 115.700 -0.007 0.000 2.524 342 S HA 0.114 4.580 4.470 -0.007 0.000 0.222 342 S C -0.011 174.584 174.600 -0.008 0.000 1.040 342 S CA -0.039 58.161 58.200 -0.000 0.000 0.915 342 S CB 0.676 63.891 63.200 0.025 0.000 0.831 342 S HN 0.110 nan 8.310 nan 0.000 0.492 343 E N 0.874 121.059 120.200 -0.026 0.000 2.343 343 E HA 0.563 4.909 4.350 -0.007 0.000 0.270 343 E C -0.952 175.512 176.600 -0.227 0.000 0.895 343 E CA -0.732 55.646 56.400 -0.036 0.000 0.767 343 E CB 2.153 31.932 29.700 0.131 0.000 1.248 343 E HN 0.358 nan 8.360 nan 0.000 0.440 344 E N -0.421 119.632 120.200 -0.246 0.000 2.401 344 E HA 0.552 4.898 4.350 -0.007 0.000 0.280 344 E C -1.650 174.815 176.600 -0.225 0.000 1.039 344 E CA -0.864 55.303 56.400 -0.388 0.000 0.814 344 E CB 1.502 31.049 29.700 -0.256 0.000 1.275 344 E HN 0.178 nan 8.360 nan 0.000 0.448 345 V N 1.196 120.984 119.914 -0.210 0.000 2.735 345 V HA 0.570 4.686 4.120 -0.007 0.000 0.310 345 V C -0.811 175.228 176.094 -0.091 0.000 1.061 345 V CA -0.723 61.531 62.300 -0.077 0.000 0.913 345 V CB 1.882 33.760 31.823 0.092 0.000 1.005 345 V HN 0.605 nan 8.190 nan 0.000 0.428 346 V N 5.329 125.155 119.914 -0.146 0.000 2.588 346 V HA 0.584 4.700 4.120 -0.007 0.000 0.304 346 V C -0.567 175.352 176.094 -0.292 0.000 1.042 346 V CA -0.558 61.636 62.300 -0.177 0.000 0.877 346 V CB 2.034 33.759 31.823 -0.163 0.000 0.996 346 V HN 0.762 nan 8.190 nan 0.000 0.425 347 I N 4.383 124.757 120.570 -0.326 0.000 2.436 347 I HA 0.748 4.914 4.170 -0.007 0.000 0.289 347 I C -0.218 175.698 176.117 -0.335 0.000 1.010 347 I CA 0.016 61.031 61.300 -0.475 0.000 1.098 347 I CB 2.080 39.622 38.000 -0.763 0.000 1.266 347 I HN 0.861 nan 8.210 nan 0.000 0.434 348 T N 3.491 117.852 114.554 -0.322 0.000 2.848 348 T HA 0.412 4.758 4.350 -0.007 0.000 0.285 348 T C -0.732 173.827 174.700 -0.236 0.000 0.995 348 T CA -0.897 61.057 62.100 -0.244 0.000 0.970 348 T CB 1.681 70.437 68.868 -0.187 0.000 0.976 348 T HN 0.557 nan 8.240 nan 0.000 0.441 349 K N 2.423 122.711 120.400 -0.186 0.000 2.316 349 K HA 0.457 4.773 4.320 -0.007 0.000 0.267 349 K C -0.935 175.631 176.600 -0.056 0.000 1.025 349 K CA -0.423 55.798 56.287 -0.110 0.000 0.896 349 K CB 1.189 33.715 32.500 0.042 0.000 1.124 349 K HN 0.675 nan 8.250 nan 0.000 0.451 350 S N 4.284 119.948 115.700 -0.060 0.000 2.659 350 S HA 0.299 4.765 4.470 -0.007 0.000 0.312 350 S C 0.377 174.968 174.600 -0.016 0.000 1.114 350 S CA -0.680 57.499 58.200 -0.035 0.000 1.063 350 S CB 0.481 63.650 63.200 -0.052 0.000 0.996 350 S HN 0.882 nan 8.310 nan 0.000 0.478 351 R N 3.013 123.518 120.500 0.009 0.000 3.738 351 R HA -0.263 4.073 4.340 -0.007 0.000 0.392 351 R C 0.005 176.320 176.300 0.025 0.000 0.449 351 R CA 2.161 58.274 56.100 0.021 0.000 0.983 351 R CB -1.545 28.763 30.300 0.013 0.000 0.754 351 R HN 0.582 nan 8.270 nan 0.000 0.469 352 D N 1.710 122.116 120.400 0.010 0.000 2.369 352 D HA 0.208 4.844 4.640 -0.007 0.000 0.211 352 D C -0.398 175.896 176.300 -0.011 0.000 1.077 352 D CA 0.296 54.304 54.000 0.013 0.000 0.842 352 D CB 0.457 41.265 40.800 0.013 0.000 0.947 352 D HN 0.312 nan 8.370 nan 0.000 0.509 353 E N 0.224 120.401 120.200 -0.039 0.000 2.266 353 E HA 0.330 4.676 4.350 -0.007 0.000 0.268 353 E C -1.006 175.509 176.600 -0.141 0.000 0.879 353 E CA -0.734 55.623 56.400 -0.072 0.000 0.762 353 E CB 2.607 32.274 29.700 -0.055 0.000 1.199 353 E HN -0.006 nan 8.360 nan 0.000 0.422 354 L N 4.828 125.935 121.223 -0.193 0.000 2.272 354 L HA 0.515 4.851 4.340 -0.007 0.000 0.289 354 L C -0.835 175.867 176.870 -0.280 0.000 1.032 354 L CA -0.739 53.909 54.840 -0.320 0.000 0.810 354 L CB 0.938 42.720 42.059 -0.462 0.000 1.205 354 L HN 0.552 nan 8.230 nan 0.000 0.422 355 I N 5.029 125.403 120.570 -0.328 0.000 2.498 355 I HA 0.523 4.689 4.170 -0.007 0.000 0.290 355 I C -1.285 174.581 176.117 -0.418 0.000 1.032 355 I CA -0.314 60.813 61.300 -0.288 0.000 1.073 355 I CB 2.000 39.907 38.000 -0.156 0.000 1.251 355 I HN 0.191 nan 8.210 nan 0.000 0.426 356 V N 6.068 125.737 119.914 -0.408 0.000 2.495 356 V HA 0.529 4.645 4.120 -0.007 0.000 0.298 356 V C -0.913 174.996 176.094 -0.308 0.000 1.031 356 V CA -0.401 61.618 62.300 -0.469 0.000 0.871 356 V CB 1.523 33.014 31.823 -0.552 0.000 0.988 356 V HN 0.778 nan 8.190 nan 0.000 0.432 357 D N 2.894 123.100 120.400 -0.322 0.000 2.471 357 D HA 0.317 4.953 4.640 -0.007 0.000 0.245 357 D C 0.672 176.823 176.300 -0.249 0.000 1.116 357 D CA -0.200 53.666 54.000 -0.224 0.000 0.853 357 D CB 2.087 42.792 40.800 -0.158 0.000 1.123 357 D HN 0.675 nan 8.370 nan 0.000 0.540 358 T N -0.533 113.867 114.554 -0.258 0.000 3.134 358 T HA 0.022 4.368 4.350 -0.007 0.000 0.260 358 T C 1.557 176.216 174.700 -0.069 0.000 1.027 358 T CA 0.405 62.393 62.100 -0.187 0.000 0.913 358 T CB -0.175 68.538 68.868 -0.259 0.000 1.046 358 T HN 0.318 nan 8.240 nan 0.000 0.553 359 T N 0.919 115.442 114.554 -0.053 0.000 2.849 359 T HA -0.073 4.273 4.350 -0.007 0.000 0.270 359 T C 1.633 176.329 174.700 -0.008 0.000 1.066 359 T CA 0.577 62.668 62.100 -0.014 0.000 1.130 359 T CB -0.422 68.437 68.868 -0.015 0.000 0.864 359 T HN 0.463 nan 8.240 nan 0.000 0.481 360 R N 1.220 121.706 120.500 -0.024 0.000 2.552 360 R HA 0.301 4.637 4.340 -0.007 0.000 0.314 360 R C 2.159 178.461 176.300 0.004 0.000 1.041 360 R CA 0.426 56.517 56.100 -0.015 0.000 1.076 360 R CB 0.217 30.493 30.300 -0.040 0.000 1.290 360 R HN 0.608 nan 8.270 nan 0.000 0.563 361 S N -0.845 114.873 115.700 0.030 0.000 2.428 361 S HA 0.113 4.579 4.470 -0.007 0.000 0.230 361 S C 1.086 175.786 174.600 0.167 0.000 1.014 361 S CA 0.633 58.898 58.200 0.107 0.000 0.957 361 S CB 0.393 63.639 63.200 0.076 0.000 0.784 361 S HN 0.424 nan 8.310 nan 0.000 0.499 362 G N -0.221 108.645 108.800 0.109 0.000 2.360 362 G HA2 0.277 4.233 3.960 -0.007 0.000 0.276 362 G HA3 0.277 4.233 3.960 -0.007 0.000 0.276 362 G C 0.046 175.006 174.900 0.100 0.000 1.256 362 G CA -0.164 45.012 45.100 0.126 0.000 0.890 362 G HN 0.153 nan 8.290 nan 0.000 0.486 363 V N 1.218 121.202 119.914 0.116 0.000 2.759 363 V HA -0.007 4.109 4.120 -0.007 0.000 0.256 363 V C 2.652 178.783 176.094 0.062 0.000 1.080 363 V CA 2.915 65.267 62.300 0.086 0.000 1.101 363 V CB 0.053 31.939 31.823 0.105 0.000 0.698 363 V HN 1.082 nan 8.190 nan 0.000 0.477 364 S N -1.209 114.545 115.700 0.090 0.000 2.577 364 S HA 0.390 4.856 4.470 -0.007 0.000 0.219 364 S C 1.180 175.858 174.600 0.129 0.000 0.962 364 S CA 0.419 58.699 58.200 0.132 0.000 0.921 364 S CB 0.226 63.603 63.200 0.295 0.000 0.789 364 S HN 0.978 nan 8.310 nan 0.000 0.497 365 G N 0.730 109.582 108.800 0.088 0.000 2.564 365 G HA2 0.222 4.178 3.960 -0.007 0.000 0.273 365 G HA3 0.222 4.178 3.960 -0.007 0.000 0.273 365 G C 0.216 175.162 174.900 0.076 0.000 1.242 365 G CA -0.278 44.864 45.100 0.069 0.000 0.951 365 G HN 1.754 nan 8.290 nan 0.000 0.564 366 G N -2.367 106.476 108.800 0.073 0.000 2.393 366 G HA2 0.633 4.589 3.960 -0.007 0.000 0.264 366 G HA3 0.633 4.589 3.960 -0.007 0.000 0.264 366 G C -1.152 173.799 174.900 0.085 0.000 1.221 366 G CA 0.558 45.711 45.100 0.089 0.000 0.912 366 G HN 1.155 nan 8.290 nan 0.000 0.483 367 E N -1.712 118.544 120.200 0.094 0.000 2.458 367 E HA 0.564 4.910 4.350 -0.007 0.000 0.278 367 E C -1.525 175.121 176.600 0.077 0.000 1.004 367 E CA -0.870 55.594 56.400 0.107 0.000 0.823 367 E CB 2.856 32.661 29.700 0.175 0.000 1.396 367 E HN 0.306 nan 8.360 nan 0.000 0.463 368 V N 1.939 121.901 119.914 0.081 0.000 2.398 368 V HA 0.472 4.588 4.120 -0.007 0.000 0.286 368 V C -0.249 175.933 176.094 0.146 0.000 1.026 368 V CA -0.652 61.686 62.300 0.064 0.000 0.868 368 V CB 1.092 32.926 31.823 0.018 0.000 0.982 368 V HN 0.456 nan 8.190 nan 0.000 0.443 369 R N 3.807 124.440 120.500 0.221 0.000 2.750 369 R HA 0.730 5.066 4.340 -0.007 0.000 0.281 369 R C -1.049 175.424 176.300 0.288 0.000 0.972 369 R CA -0.855 55.431 56.100 0.308 0.000 0.912 369 R CB 2.675 33.296 30.300 0.535 0.000 1.187 369 R HN 0.725 nan 8.270 nan 0.000 0.464 370 K N 0.019 120.567 120.400 0.246 0.000 2.502 370 K HA 0.558 4.874 4.320 -0.007 0.000 0.257 370 K C -0.933 175.722 176.600 0.092 0.000 0.938 370 K CA -0.758 55.624 56.287 0.158 0.000 0.819 370 K CB 2.644 35.169 32.500 0.042 0.000 1.333 370 K HN 0.436 nan 8.250 nan 0.000 0.434 371 S N 0.674 116.411 115.700 0.061 0.000 2.541 371 S HA 0.403 4.869 4.470 -0.007 0.000 0.271 371 S C -1.004 173.557 174.600 -0.065 0.000 1.133 371 S CA -0.649 57.475 58.200 -0.126 0.000 0.876 371 S CB 1.436 64.354 63.200 -0.470 0.000 1.105 371 S HN 0.608 nan 8.310 nan 0.000 0.470 372 T N 1.074 115.593 114.554 -0.058 0.000 2.919 372 T HA 0.643 4.989 4.350 -0.007 0.000 0.302 372 T C -0.107 174.595 174.700 0.003 0.000 1.031 372 T CA -0.476 61.612 62.100 -0.020 0.000 1.127 372 T CB 0.884 69.753 68.868 0.001 0.000 0.952 372 T HN 0.448 nan 8.240 nan 0.000 0.540 373 V N 1.925 121.852 119.914 0.022 0.000 3.114 373 V HA 0.475 4.591 4.120 -0.007 0.000 0.308 373 V C -0.761 175.410 176.094 0.129 0.000 1.168 373 V CA -1.041 61.310 62.300 0.086 0.000 1.015 373 V CB 2.293 34.107 31.823 -0.015 0.000 1.050 373 V HN 1.120 nan 8.190 nan 0.000 0.433 374 E N 2.286 122.600 120.200 0.189 0.000 2.229 374 E HA 0.219 4.565 4.350 -0.007 0.000 0.283 374 E C -0.672 176.048 176.600 0.200 0.000 1.030 374 E CA -0.500 55.995 56.400 0.159 0.000 0.836 374 E CB 1.203 30.981 29.700 0.131 0.000 1.068 374 E HN 0.519 nan 8.360 nan 0.000 0.401 375 D N 2.587 123.074 120.400 0.145 0.000 2.424 375 D HA 0.109 4.745 4.640 -0.007 0.000 0.244 375 D C -0.629 175.714 176.300 0.071 0.000 1.134 375 D CA 0.149 54.228 54.000 0.131 0.000 0.881 375 D CB 0.770 41.627 40.800 0.095 0.000 1.191 375 D HN 0.541 nan 8.370 nan 0.000 0.445 376 E N 0.732 120.946 120.200 0.024 0.000 2.281 376 E HA 0.564 4.910 4.350 -0.007 0.000 0.262 376 E C 0.464 177.034 176.600 -0.050 0.000 0.933 376 E CA -0.797 55.583 56.400 -0.033 0.000 0.809 376 E CB 1.593 31.234 29.700 -0.098 0.000 1.242 376 E HN 0.352 nan 8.360 nan 0.000 0.418 377 A N 1.328 124.121 122.820 -0.046 0.000 1.859 377 A HA -0.105 4.211 4.320 -0.007 0.000 0.217 377 A C 1.005 178.544 177.584 -0.075 0.000 1.198 377 A CA 2.068 54.080 52.037 -0.041 0.000 0.629 377 A CB -0.826 18.156 19.000 -0.030 0.000 0.830 377 A HN 0.603 nan 8.150 nan 0.000 0.446 378 T N -1.140 113.347 114.554 -0.111 0.000 2.772 378 T HA 0.536 4.882 4.350 -0.007 0.000 0.288 378 T C -0.557 173.966 174.700 -0.295 0.000 0.994 378 T CA -1.039 60.956 62.100 -0.176 0.000 0.951 378 T CB 0.980 69.776 68.868 -0.119 0.000 0.933 378 T HN 0.242 nan 8.240 nan 0.000 0.447 379 N N 2.953 121.332 118.700 -0.536 0.000 2.493 379 N HA 0.456 5.192 4.740 -0.007 0.000 0.275 379 N C -0.250 174.837 175.510 -0.706 0.000 1.186 379 N CA -0.586 52.005 53.050 -0.765 0.000 0.978 379 N CB 1.296 39.158 38.487 -1.043 0.000 1.184 379 N HN 0.580 nan 8.380 nan 0.000 0.487 380 R N 0.894 121.108 120.500 -0.476 0.000 2.574 380 R HA 0.537 4.873 4.340 -0.007 0.000 0.288 380 R C -0.773 175.601 176.300 0.124 0.000 1.004 380 R CA -0.547 55.491 56.100 -0.103 0.000 0.895 380 R CB 1.706 31.955 30.300 -0.086 0.000 1.191 380 R HN 0.479 nan 8.270 nan 0.000 0.444 381 I N 2.696 123.488 120.570 0.371 0.000 2.433 381 I HA 0.459 4.625 4.170 -0.007 0.000 0.292 381 I C -0.212 176.111 176.117 0.345 0.000 1.001 381 I CA -0.769 60.801 61.300 0.449 0.000 1.119 381 I CB 1.951 40.259 38.000 0.512 0.000 1.289 381 I HN 0.342 nan 8.210 nan 0.000 0.438 382 R N 4.648 125.377 120.500 0.383 0.000 2.480 382 R HA 0.778 5.114 4.340 -0.007 0.000 0.306 382 R C -1.011 175.499 176.300 0.349 0.000 0.958 382 R CA -0.687 55.575 56.100 0.270 0.000 0.861 382 R CB 2.145 32.578 30.300 0.221 0.000 1.171 382 R HN 0.684 nan 8.270 nan 0.000 0.445 383 A N 3.744 126.646 122.820 0.136 0.000 2.318 383 A HA 0.627 4.943 4.320 -0.007 0.000 0.317 383 A C -1.155 176.367 177.584 -0.102 0.000 1.159 383 A CA -0.549 51.496 52.037 0.014 0.000 0.799 383 A CB 0.490 19.488 19.000 -0.004 0.000 1.194 383 A HN 0.608 nan 8.150 nan 0.000 0.479 384 F N 2.405 122.402 119.950 0.079 0.000 2.361 384 F HA 0.475 4.998 4.527 -0.006 0.000 0.364 384 F C -0.059 175.783 175.800 0.071 0.000 1.117 384 F CA -0.535 57.569 58.000 0.173 0.000 1.071 384 F CB 1.705 40.903 39.000 0.330 0.000 1.188 384 F HN 0.467 nan 8.300 nan 0.000 0.464 385 L N 4.295 125.581 121.223 0.105 0.000 2.282 385 L HA 0.556 4.892 4.340 -0.007 0.000 0.288 385 L C -0.690 176.176 176.870 -0.006 0.000 1.033 385 L CA 0.166 54.938 54.840 -0.114 0.000 0.807 385 L CB 0.765 42.518 42.059 -0.510 0.000 1.209 385 L HN 0.524 nan 8.230 nan 0.000 0.423 386 D N 1.171 121.506 120.400 -0.109 0.000 2.714 386 D HA 0.381 5.017 4.640 -0.007 0.000 0.278 386 D C 0.727 176.887 176.300 -0.233 0.000 1.102 386 D CA -0.254 53.624 54.000 -0.204 0.000 1.108 386 D CB 2.232 42.769 40.800 -0.439 0.000 1.444 386 D HN 0.501 nan 8.370 nan 0.000 0.568 387 S N -0.656 114.930 115.700 -0.191 0.000 2.400 387 S HA -0.109 4.357 4.470 -0.007 0.000 0.232 387 S C 1.455 176.021 174.600 -0.057 0.000 1.025 387 S CA 1.334 59.468 58.200 -0.110 0.000 0.993 387 S CB -0.427 62.737 63.200 -0.060 0.000 0.808 387 S HN 0.587 nan 8.310 nan 0.000 0.478 388 C N 0.782 119.969 119.300 -0.188 0.000 3.304 388 C HA 0.739 5.195 4.460 -0.007 0.000 0.264 388 C C 0.018 174.696 174.990 -0.521 0.000 2.233 388 C CA -0.735 58.066 59.018 -0.363 0.000 1.661 388 C CB -1.121 26.447 27.740 -0.285 0.000 3.383 388 C HN 0.303 nan 8.230 nan 0.000 0.427 389 S N -0.650 114.807 115.700 -0.405 0.000 2.552 389 S HA 0.756 5.222 4.470 -0.007 0.000 0.272 389 S C -1.641 172.833 174.600 -0.210 0.000 1.150 389 S CA -0.385 57.611 58.200 -0.340 0.000 0.849 389 S CB 1.558 64.487 63.200 -0.451 0.000 1.113 389 S HN 1.400 nan 8.310 nan 0.000 0.458 390 V N 0.905 120.761 119.914 -0.097 0.000 2.733 390 V HA 0.697 4.813 4.120 -0.007 0.000 0.306 390 V C -1.669 174.415 176.094 -0.018 0.000 1.084 390 V CA -0.294 61.946 62.300 -0.100 0.000 0.905 390 V CB 1.910 33.629 31.823 -0.174 0.000 1.010 390 V HN 1.057 nan 8.190 nan 0.000 0.424 391 E N 5.507 125.673 120.200 -0.057 0.000 2.191 391 E HA 0.508 4.854 4.350 -0.007 0.000 0.263 391 E C -1.700 174.809 176.600 -0.153 0.000 0.881 391 E CA -0.252 56.142 56.400 -0.010 0.000 0.757 391 E CB 2.073 31.885 29.700 0.188 0.000 1.147 391 E HN 0.598 nan 8.360 nan 0.000 0.414 392 F N 2.635 122.592 119.950 0.011 0.000 2.443 392 F HA 0.499 5.022 4.527 -0.007 0.000 0.335 392 F C -0.355 175.312 175.800 -0.221 0.000 1.104 392 F CA -0.695 57.340 58.000 0.057 0.000 1.013 392 F CB 0.931 40.010 39.000 0.132 0.000 1.136 392 F HN 0.348 nan 8.300 nan 0.000 0.470 393 F N 3.451 123.733 119.950 0.552 0.000 2.493 393 F HA 0.416 4.938 4.527 -0.007 0.000 0.329 393 F C -0.789 175.295 175.800 0.473 0.000 1.126 393 F CA -0.952 57.320 58.000 0.453 0.000 0.937 393 F CB 1.598 40.815 39.000 0.362 0.000 1.146 393 F HN 0.250 nan 8.300 nan 0.000 0.442 394 F N 4.373 124.576 119.950 0.422 0.000 2.449 394 F HA 0.421 4.944 4.527 -0.007 0.000 0.342 394 F C 0.417 176.371 175.800 0.258 0.000 1.127 394 F CA -0.849 57.342 58.000 0.319 0.000 0.975 394 F CB 0.869 40.043 39.000 0.290 0.000 1.146 394 F HN 0.540 nan 8.300 nan 0.000 0.444 395 N N 3.978 122.425 118.700 -0.422 0.000 2.708 395 N HA -0.258 4.478 4.740 -0.007 0.000 0.249 395 N C -0.492 175.002 175.510 -0.027 0.000 1.097 395 N CA 1.540 54.369 53.050 -0.368 0.000 0.710 395 N CB -1.226 36.895 38.487 -0.610 0.000 1.032 395 N HN 0.759 nan 8.380 nan 0.000 0.551 396 D N -2.374 118.088 120.400 0.103 0.000 2.737 396 D HA -0.214 4.422 4.640 -0.007 0.000 0.233 396 D C 0.865 177.317 176.300 0.253 0.000 1.155 396 D CA 1.451 55.569 54.000 0.197 0.000 0.667 396 D CB -1.147 39.744 40.800 0.152 0.000 1.060 396 D HN 0.662 nan 8.370 nan 0.000 0.427 397 S N -1.402 114.438 115.700 0.234 0.000 2.882 397 S HA 0.224 4.690 4.470 -0.007 0.000 0.258 397 S C 0.438 175.157 174.600 0.198 0.000 1.081 397 S CA -0.277 58.023 58.200 0.167 0.000 0.886 397 S CB 0.897 64.182 63.200 0.142 0.000 0.855 397 S HN 0.312 nan 8.310 nan 0.000 0.467 398 I N 1.261 122.024 120.570 0.322 0.000 2.828 398 I HA 0.776 4.942 4.170 -0.007 0.000 0.302 398 I C -1.693 174.620 176.117 0.326 0.000 1.101 398 I CA -1.068 60.416 61.300 0.306 0.000 1.031 398 I CB 2.080 40.325 38.000 0.408 0.000 1.231 398 I HN 0.371 nan 8.210 nan 0.000 0.427 399 A N 5.610 128.501 122.820 0.119 0.000 2.414 399 A HA 0.815 5.131 4.320 -0.007 0.000 0.306 399 A C -1.897 175.630 177.584 -0.095 0.000 1.054 399 A CA -0.297 51.701 52.037 -0.065 0.000 0.724 399 A CB 1.126 19.989 19.000 -0.229 0.000 1.267 399 A HN 0.507 nan 8.150 nan 0.000 0.418 400 F N 1.137 121.014 119.950 -0.122 0.000 2.507 400 F HA 0.555 5.078 4.527 -0.007 0.000 0.328 400 F C 0.379 176.084 175.800 -0.157 0.000 1.136 400 F CA -0.274 57.679 58.000 -0.078 0.000 0.930 400 F CB 2.588 41.745 39.000 0.262 0.000 1.166 400 F HN 0.413 nan 8.300 nan 0.000 0.436 401 S N 3.838 119.378 115.700 -0.267 0.000 2.473 401 S HA 0.804 5.270 4.470 -0.007 0.000 0.307 401 S C -1.177 173.161 174.600 -0.437 0.000 1.094 401 S CA -0.618 57.470 58.200 -0.186 0.000 1.070 401 S CB 0.980 64.140 63.200 -0.066 0.000 1.019 401 S HN 0.354 nan 8.310 nan 0.000 0.480 402 F N 1.087 121.070 119.950 0.054 0.000 2.578 402 F HA 0.517 5.040 4.527 -0.006 0.000 0.311 402 F C 0.317 176.029 175.800 -0.146 0.000 1.094 402 F CA -1.130 56.874 58.000 0.006 0.000 0.923 402 F CB 1.331 40.368 39.000 0.061 0.000 1.230 402 F HN 0.178 nan 8.300 nan 0.000 0.450 403 R N 3.273 123.740 120.500 -0.054 0.000 2.297 403 R HA 0.664 5.000 4.340 -0.007 0.000 0.308 403 R C -0.691 175.330 176.300 -0.466 0.000 1.029 403 R CA -0.476 55.375 56.100 -0.414 0.000 0.929 403 R CB 1.130 31.019 30.300 -0.685 0.000 1.046 403 R HN 0.839 nan 8.270 nan 0.000 0.461 404 I N -1.122 119.044 120.570 -0.674 0.000 2.769 404 I HA 0.428 4.594 4.170 -0.007 0.000 0.298 404 I C -0.467 175.107 176.117 -0.906 0.000 1.128 404 I CA -0.877 60.102 61.300 -0.535 0.000 1.031 404 I CB 2.836 40.704 38.000 -0.221 0.000 1.235 404 I HN 0.418 nan 8.210 nan 0.000 0.423 405 H N 3.073 122.007 119.070 -0.227 0.000 2.379 405 H HA 0.354 4.906 4.556 -0.007 0.000 0.229 405 H C -2.674 172.715 175.328 0.101 0.000 1.423 405 H CA -1.443 54.440 56.048 -0.276 0.000 1.375 405 H CB 0.731 30.079 29.762 -0.689 0.000 1.592 405 H HN 0.424 nan 8.280 nan 0.000 0.507 406 P HA 0.041 nan 4.420 nan 0.000 0.268 406 P C 0.784 178.227 177.300 0.238 0.000 1.205 406 P CA 0.066 63.281 63.100 0.192 0.000 0.771 406 P CB 1.733 33.434 31.700 0.002 0.000 0.858 407 E N 1.072 121.378 120.200 0.177 0.000 2.285 407 E HA -0.052 4.293 4.350 -0.007 0.000 0.194 407 E C 0.129 176.748 176.600 0.030 0.000 0.997 407 E CA 0.826 57.283 56.400 0.095 0.000 0.845 407 E CB 0.115 29.867 29.700 0.088 0.000 0.782 407 E HN 0.556 nan 8.360 nan 0.000 0.491 408 N N -1.131 117.611 118.700 0.069 0.000 2.571 408 N HA 0.220 4.956 4.740 -0.007 0.000 0.273 408 N C -1.359 174.201 175.510 0.084 0.000 1.340 408 N CA -0.628 52.459 53.050 0.061 0.000 0.789 408 N CB 2.489 41.025 38.487 0.081 0.000 1.514 408 N HN -0.242 nan 8.380 nan 0.000 0.499 409 V N 1.922 121.883 119.914 0.080 0.000 2.655 409 V HA -0.019 4.097 4.120 -0.007 0.000 0.300 409 V C -0.419 175.834 176.094 0.265 0.000 1.044 409 V CA 0.333 62.698 62.300 0.108 0.000 1.095 409 V CB -0.183 31.700 31.823 0.100 0.000 0.952 409 V HN 0.553 nan 8.190 nan 0.000 0.485 410 Y N 4.979 125.342 120.300 0.106 0.000 2.632 410 Y HA 0.154 4.700 4.550 -0.007 0.000 0.336 410 Y C 1.381 177.382 175.900 0.170 0.000 1.237 410 Y CA -1.023 57.154 58.100 0.127 0.000 1.595 410 Y CB -0.694 37.852 38.460 0.144 0.000 1.508 410 Y HN 0.813 nan 8.280 nan 0.000 0.480 411 N N 1.093 119.920 118.700 0.212 0.000 2.235 411 N HA 0.234 4.970 4.740 -0.007 0.000 0.209 411 N C -0.473 175.040 175.510 0.005 0.000 1.122 411 N CA 0.052 53.156 53.050 0.090 0.000 0.845 411 N CB 0.459 38.987 38.487 0.068 0.000 1.004 411 N HN 0.249 nan 8.380 nan 0.000 0.499 412 I N 1.242 121.816 120.570 0.006 0.000 2.465 412 I HA 0.363 4.529 4.170 -0.007 0.000 0.291 412 I C -1.323 174.759 176.117 -0.059 0.000 1.014 412 I CA -1.265 60.007 61.300 -0.047 0.000 1.093 412 I CB 2.122 40.091 38.000 -0.052 0.000 1.267 412 I HN 0.024 nan 8.210 nan 0.000 0.431 413 L N 6.504 127.677 121.223 -0.083 0.000 2.381 413 L HA 0.672 5.008 4.340 -0.007 0.000 0.274 413 L C -0.466 176.410 176.870 0.011 0.000 0.988 413 L CA -0.022 54.785 54.840 -0.054 0.000 0.824 413 L CB 2.004 43.969 42.059 -0.155 0.000 1.263 413 L HN 0.661 nan 8.230 nan 0.000 0.410 414 S N 4.078 119.776 115.700 -0.004 0.000 2.500 414 S HA 0.940 5.406 4.470 -0.007 0.000 0.301 414 S C -0.801 173.818 174.600 0.031 0.000 1.092 414 S CA -0.621 57.575 58.200 -0.006 0.000 1.030 414 S CB 1.662 64.813 63.200 -0.081 0.000 1.031 414 S HN 0.637 nan 8.310 nan 0.000 0.483 415 V N 1.074 121.040 119.914 0.086 0.000 2.735 415 V HA 0.721 4.837 4.120 -0.007 0.000 0.310 415 V C -0.451 175.660 176.094 0.029 0.000 1.061 415 V CA -0.840 61.500 62.300 0.065 0.000 0.913 415 V CB 1.613 33.521 31.823 0.141 0.000 1.005 415 V HN 1.049 nan 8.190 nan 0.000 0.428 416 K N 2.029 122.414 120.400 -0.024 0.000 2.668 416 K HA 0.708 5.024 4.320 -0.007 0.000 0.246 416 K C -1.022 175.550 176.600 -0.046 0.000 0.976 416 K CA 0.037 56.307 56.287 -0.027 0.000 0.902 416 K CB 1.591 34.063 32.500 -0.046 0.000 1.172 416 K HN 1.004 nan 8.250 nan 0.000 0.452 417 S N 2.729 118.426 115.700 -0.005 0.000 2.627 417 S HA 0.384 4.850 4.470 -0.007 0.000 0.268 417 S C -1.631 173.003 174.600 0.057 0.000 1.130 417 S CA -0.944 57.266 58.200 0.016 0.000 0.819 417 S CB 0.894 64.095 63.200 0.002 0.000 1.100 417 S HN 0.620 nan 8.310 nan 0.000 0.465 418 N N 1.450 120.197 118.700 0.079 0.000 2.445 418 N HA 0.275 5.011 4.740 -0.007 0.000 0.264 418 N C -0.367 175.211 175.510 0.112 0.000 1.227 418 N CA -0.006 53.094 53.050 0.083 0.000 0.963 418 N CB 0.162 38.691 38.487 0.071 0.000 1.188 418 N HN 0.756 nan 8.380 nan 0.000 0.491 419 Q N -1.346 118.506 119.800 0.086 0.000 2.385 419 Q HA -0.172 4.164 4.340 -0.007 0.000 0.311 419 Q C -0.566 175.505 176.000 0.118 0.000 1.259 419 Q CA 0.162 56.015 55.803 0.084 0.000 0.921 419 Q CB -1.511 27.269 28.738 0.071 0.000 1.209 419 Q HN 0.334 nan 8.270 nan 0.000 0.473 420 V N -0.414 119.573 119.914 0.121 0.000 2.614 420 V HA 0.322 4.438 4.120 -0.007 0.000 0.291 420 V C 0.363 176.510 176.094 0.089 0.000 1.049 420 V CA -0.020 62.364 62.300 0.139 0.000 1.038 420 V CB 1.379 33.272 31.823 0.118 0.000 0.980 420 V HN 0.132 nan 8.190 nan 0.000 0.481 421 K N 4.322 124.777 120.400 0.093 0.000 2.507 421 K HA 0.754 5.070 4.320 -0.007 0.000 0.252 421 K C -1.199 175.434 176.600 0.055 0.000 0.943 421 K CA -0.242 56.070 56.287 0.041 0.000 0.808 421 K CB 2.186 34.701 32.500 0.024 0.000 1.142 421 K HN 0.734 nan 8.250 nan 0.000 0.426 422 L N 2.402 123.634 121.223 0.015 0.000 2.431 422 L HA 0.568 4.904 4.340 -0.007 0.000 0.266 422 L C -1.375 175.471 176.870 -0.041 0.000 0.978 422 L CA -0.216 54.645 54.840 0.036 0.000 0.822 422 L CB 1.583 43.695 42.059 0.089 0.000 1.310 422 L HN 0.810 nan 8.230 nan 0.000 0.409 423 E N 3.516 123.683 120.200 -0.056 0.000 2.393 423 E HA 0.686 5.032 4.350 -0.007 0.000 0.273 423 E C -1.820 174.657 176.600 -0.206 0.000 0.918 423 E CA -1.000 55.282 56.400 -0.196 0.000 0.773 423 E CB 2.686 32.180 29.700 -0.342 0.000 1.275 423 E HN 0.310 nan 8.360 nan 0.000 0.451 424 V N 1.859 121.591 119.914 -0.303 0.000 2.531 424 V HA 0.430 4.546 4.120 -0.007 0.000 0.301 424 V C -1.266 174.577 176.094 -0.418 0.000 1.034 424 V CA -0.724 61.424 62.300 -0.253 0.000 0.865 424 V CB 0.926 32.617 31.823 -0.219 0.000 0.995 424 V HN 0.569 nan 8.190 nan 0.000 0.424 425 F N 1.595 121.547 119.950 0.003 0.000 2.444 425 F HA 0.463 4.986 4.527 -0.007 0.000 0.342 425 F C 0.765 176.596 175.800 0.053 0.000 1.121 425 F CA -0.710 57.293 58.000 0.005 0.000 0.997 425 F CB 1.357 40.344 39.000 -0.022 0.000 1.130 425 F HN 0.464 nan 8.300 nan 0.000 0.454 426 E N 3.384 123.715 120.200 0.218 0.000 2.452 426 E HA 0.182 4.528 4.350 -0.007 0.000 0.261 426 E C -0.829 175.870 176.600 0.166 0.000 0.987 426 E CA 0.069 56.588 56.400 0.199 0.000 0.926 426 E CB 0.684 30.470 29.700 0.144 0.000 0.934 426 E HN 0.464 nan 8.360 nan 0.000 0.452 427 L N 2.904 124.210 121.223 0.137 0.000 2.317 427 L HA 0.280 4.616 4.340 -0.007 0.000 0.281 427 L C 0.480 177.389 176.870 0.065 0.000 1.024 427 L CA -0.642 54.202 54.840 0.007 0.000 0.810 427 L CB 1.438 43.361 42.059 -0.226 0.000 1.240 427 L HN 0.576 nan 8.230 nan 0.000 0.427 428 E N 3.053 123.265 120.200 0.020 0.000 2.442 428 E HA -0.086 4.260 4.350 -0.007 0.000 0.262 428 E C -0.385 176.290 176.600 0.125 0.000 1.004 428 E CA -0.234 56.204 56.400 0.063 0.000 0.928 428 E CB 0.663 30.384 29.700 0.034 0.000 0.937 428 E HN 0.491 nan 8.360 nan 0.000 0.446 429 N N 4.517 123.303 118.700 0.143 0.000 2.430 429 N HA 0.008 4.744 4.740 -0.007 0.000 0.265 429 N C 0.955 176.501 175.510 0.060 0.000 1.100 429 N CA -0.108 53.043 53.050 0.168 0.000 0.961 429 N CB 0.618 39.226 38.487 0.203 0.000 1.075 429 N HN 0.604 nan 8.380 nan 0.000 0.478 430 I N 0.703 121.190 120.570 -0.137 0.000 3.251 430 I HA 0.096 4.262 4.170 -0.007 0.000 0.277 430 I C 0.618 176.514 176.117 -0.368 0.000 1.268 430 I CA 0.052 61.156 61.300 -0.326 0.000 1.449 430 I CB -0.120 37.526 38.000 -0.590 0.000 1.083 430 I HN 0.400 nan 8.210 nan 0.000 0.464 431 W N 0.834 122.213 121.300 0.131 0.000 2.574 431 W HA 0.370 5.026 4.660 -0.007 0.000 0.282 431 W C 0.743 177.311 176.519 0.083 0.000 1.197 431 W CA -0.259 57.146 57.345 0.099 0.000 1.376 431 W CB 0.139 29.655 29.460 0.093 0.000 1.091 431 W HN 0.100 nan 8.180 nan 0.000 0.569 432 L N 0.000 121.389 121.223 0.277 0.000 2.949 432 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 432 L CA 0.000 54.945 54.840 0.175 0.000 0.813 432 L CB 0.000 42.159 42.059 0.167 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502