REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1w2t_1_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 FEDETTKEID CPDLVRIGEK DATA SEQUENCE DILIYSITST NSVLFSMGEL KEGKLNVEKR GLLDHGTDFY AAQTFFGTDR DATA SEQUENCE VVVIGWLQSW LRTGLYPTKR EGWNGVMSLP RELYVENNEL KVKPVDELLA DATA SEQUENCE LRKRKVFETA KSGTFLLDVK ENSYEIVCEF SGEIELRMGN ESEEVVITKS DATA SEQUENCE RDELIVDTTR SGVSGGEVRK STVEDEATNR IRAFLDSCSV EFFFNDSIAF DATA SEQUENCE SFRIHPENVY NILSVKSNQV KLEVFELENI WL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.616 176.870 -0.424 0.000 1.165 1 L CA 0.000 54.612 54.840 -0.380 0.000 0.813 1 L CB 0.000 41.772 42.059 -0.478 0.000 0.961 2 F N 0.813 120.759 119.950 -0.007 0.000 2.653 2 F HA 0.379 4.902 4.527 -0.008 0.000 0.304 2 F C 1.032 176.817 175.800 -0.025 0.000 1.092 2 F CA -0.580 57.389 58.000 -0.053 0.000 1.279 2 F CB 0.560 39.505 39.000 -0.090 0.000 1.044 2 F HN -0.131 nan 8.300 nan 0.000 0.564 3 K N 2.900 123.310 120.400 0.017 0.000 2.402 3 K HA 0.123 4.438 4.320 -0.008 0.000 0.285 3 K C -2.439 173.868 176.600 -0.488 0.000 1.054 3 K CA -1.604 54.378 56.287 -0.509 0.000 1.001 3 K CB 0.097 32.356 32.500 -0.400 0.000 0.946 3 K HN -0.136 nan 8.250 nan 0.000 0.473 4 P HA -0.030 nan 4.420 nan 0.000 0.266 4 P C 0.124 177.463 177.300 0.065 0.000 1.195 4 P CA 0.014 62.922 63.100 -0.319 0.000 0.768 4 P CB 0.543 32.066 31.700 -0.296 0.000 0.838 5 N N 1.533 120.288 118.700 0.092 0.000 2.207 5 N HA -0.113 4.622 4.740 -0.008 0.000 0.182 5 N C 0.878 176.599 175.510 0.353 0.000 1.020 5 N CA 1.493 54.717 53.050 0.289 0.000 0.858 5 N CB -0.006 38.651 38.487 0.282 0.000 0.991 5 N HN 0.629 nan 8.380 nan 0.000 0.427 6 Y N -1.795 118.658 120.300 0.256 0.000 2.767 6 Y HA 0.438 4.984 4.550 -0.008 0.000 0.254 6 Y C 0.064 176.051 175.900 0.146 0.000 1.133 6 Y CA -0.811 57.353 58.100 0.107 0.000 1.225 6 Y CB -0.656 37.819 38.460 0.025 0.000 1.312 6 Y HN -0.101 nan 8.280 nan 0.000 0.560 7 H N 0.551 119.635 119.070 0.023 0.000 2.525 7 H HA 0.257 4.808 4.556 -0.008 0.000 0.340 7 H C -1.194 174.383 175.328 0.415 0.000 1.168 7 H CA -1.019 55.121 56.048 0.154 0.000 1.247 7 H CB 2.140 31.900 29.762 -0.003 0.000 1.568 7 H HN 0.189 nan 8.280 nan 0.000 0.536 8 F N 3.280 123.407 119.950 0.295 0.000 2.443 8 F HA 0.244 4.766 4.527 -0.008 0.000 0.353 8 F C -0.829 175.088 175.800 0.195 0.000 1.101 8 F CA -0.416 57.694 58.000 0.182 0.000 1.226 8 F CB 0.024 38.797 39.000 -0.378 0.000 1.140 8 F HN 0.421 nan 8.300 nan 0.000 0.557 9 F N 5.348 124.685 119.950 -1.022 0.000 2.693 9 F HA 0.674 5.196 4.527 -0.008 0.000 0.309 9 F C -3.194 171.956 175.800 -1.084 0.000 1.129 9 F CA -2.959 54.506 58.000 -0.892 0.000 0.948 9 F CB 0.372 38.929 39.000 -0.737 0.000 1.315 9 F HN 0.208 nan 8.300 nan 0.000 0.447 10 P HA 0.239 nan 4.420 nan 0.000 0.274 10 P C 1.045 177.996 177.300 -0.581 0.000 1.231 10 P CA -0.276 62.450 63.100 -0.623 0.000 0.790 10 P CB 1.403 32.991 31.700 -0.187 0.000 0.951 11 I N -1.614 118.642 120.570 -0.523 0.000 2.614 11 I HA 0.021 4.186 4.170 -0.008 0.000 0.258 11 I C 0.685 176.747 176.117 -0.091 0.000 1.189 11 I CA 1.076 62.168 61.300 -0.346 0.000 1.462 11 I CB -0.289 37.553 38.000 -0.263 0.000 1.092 11 I HN 0.308 nan 8.210 nan 0.000 0.442 12 T N -0.509 114.090 114.554 0.074 0.000 2.893 12 T HA 0.530 4.875 4.350 -0.008 0.000 0.337 12 T C -0.331 174.577 174.700 0.347 0.000 1.587 12 T CA 0.294 62.525 62.100 0.219 0.000 1.066 12 T CB 0.902 69.862 68.868 0.154 0.000 1.414 12 T HN 1.038 nan 8.240 nan 0.000 0.488 13 G N 2.370 111.375 108.800 0.341 0.000 2.632 13 G HA2 -0.120 3.835 3.960 -0.008 0.000 0.224 13 G HA3 -0.120 3.835 3.960 -0.008 0.000 0.224 13 G C -0.775 174.415 174.900 0.482 0.000 1.341 13 G CA 0.025 45.329 45.100 0.340 0.000 0.880 13 G HN 1.088 nan 8.290 nan 0.000 0.566 14 W N 1.140 122.603 121.300 0.271 0.000 2.520 14 W HA 0.738 5.393 4.660 -0.008 0.000 0.323 14 W C -0.367 176.391 176.519 0.399 0.000 1.062 14 W CA -0.857 56.666 57.345 0.296 0.000 1.215 14 W CB 1.279 30.860 29.460 0.201 0.000 1.340 14 W HN 0.840 nan 8.180 nan 0.000 0.516 15 M N 8.204 127.568 119.600 -0.392 0.000 2.327 15 M HA 0.203 4.678 4.480 -0.008 0.000 0.298 15 M C -0.507 175.335 176.300 -0.764 0.000 1.065 15 M CA -0.348 54.809 55.300 -0.239 0.000 0.916 15 M CB 1.415 33.953 32.600 -0.103 0.000 1.630 15 M HN 0.631 nan 8.290 nan 0.000 0.442 16 N N 2.306 120.636 118.700 -0.616 0.000 2.014 16 N HA 0.260 4.995 4.740 -0.008 0.000 0.135 16 N C -0.982 173.967 175.510 -0.934 0.000 1.468 16 N CA -0.342 51.842 53.050 -1.442 0.000 1.088 16 N CB -0.411 37.276 38.487 -1.333 0.000 1.197 16 N HN 0.506 nan 8.380 nan 0.000 0.312 17 D N 3.010 123.071 120.400 -0.566 0.000 2.488 17 D HA 0.170 4.805 4.640 -0.008 0.000 0.238 17 D C -2.048 174.105 176.300 -0.246 0.000 1.138 17 D CA -0.414 53.397 54.000 -0.316 0.000 0.873 17 D CB 0.029 40.715 40.800 -0.191 0.000 1.183 17 D HN 0.301 nan 8.370 nan 0.000 0.458 18 P HA 0.112 nan 4.420 nan 0.000 0.271 18 P C -0.568 176.556 177.300 -0.292 0.000 1.216 18 P CA -0.297 62.677 63.100 -0.211 0.000 0.771 18 P CB 0.800 32.394 31.700 -0.176 0.000 0.864 19 N N 0.900 119.358 118.700 -0.404 0.000 2.321 19 N HA 0.417 5.152 4.740 -0.008 0.000 0.290 19 N C 0.618 175.881 175.510 -0.411 0.000 1.212 19 N CA -0.109 52.569 53.050 -0.620 0.000 0.767 19 N CB 1.337 38.919 38.487 -1.509 0.000 1.494 19 N HN 0.580 nan 8.380 nan 0.000 0.479 20 G N 0.412 109.039 108.800 -0.289 0.000 2.321 20 G HA2 -0.261 3.694 3.960 -0.008 0.000 0.287 20 G HA3 -0.261 3.694 3.960 -0.008 0.000 0.287 20 G C -0.217 174.780 174.900 0.162 0.000 1.018 20 G CA 0.142 45.234 45.100 -0.012 0.000 0.855 20 G HN 0.452 nan 8.290 nan 0.000 0.507 21 L N -0.385 120.799 121.223 -0.065 0.000 2.534 21 L HA 0.511 4.846 4.340 -0.008 0.000 0.271 21 L C 0.751 177.669 176.870 0.080 0.000 1.178 21 L CA 0.232 54.875 54.840 -0.328 0.000 0.907 21 L CB 0.617 42.080 42.059 -0.993 0.000 1.164 21 L HN 0.364 nan 8.230 nan 0.000 0.482 22 I N 3.207 124.092 120.570 0.526 0.000 2.743 22 I HA 0.288 4.453 4.170 -0.008 0.000 0.292 22 I C -1.405 175.282 176.117 0.950 0.000 1.343 22 I CA -0.624 61.144 61.300 0.780 0.000 1.038 22 I CB 2.386 40.714 38.000 0.546 0.000 1.311 22 I HN 0.316 nan 8.210 nan 0.000 0.426 23 F N 8.069 128.407 119.950 0.646 0.000 2.375 23 F HA 0.467 4.989 4.527 -0.008 0.000 0.362 23 F C -1.357 174.692 175.800 0.414 0.000 1.129 23 F CA -0.167 58.010 58.000 0.296 0.000 1.154 23 F CB 0.507 39.497 39.000 -0.017 0.000 1.205 23 F HN 0.499 nan 8.300 nan 0.000 0.513 24 W N 8.064 129.245 121.300 -0.198 0.000 2.900 24 W HA 0.388 5.043 4.660 -0.008 0.000 0.336 24 W C -0.504 175.882 176.519 -0.221 0.000 1.064 24 W CA -1.395 55.890 57.345 -0.100 0.000 1.237 24 W CB 0.998 30.502 29.460 0.073 0.000 1.391 24 W HN 0.560 nan 8.180 nan 0.000 0.468 25 K N 4.747 124.664 120.400 -0.806 0.000 3.156 25 K HA -0.214 4.101 4.320 -0.008 0.000 0.266 25 K C 0.877 177.176 176.600 -0.502 0.000 0.966 25 K CA 1.385 57.230 56.287 -0.738 0.000 0.719 25 K CB -1.477 30.408 32.500 -1.025 0.000 1.333 25 K HN 1.343 nan 8.250 nan 0.000 0.468 26 G N -0.402 107.971 108.800 -0.711 0.000 2.179 26 G HA2 -0.335 3.620 3.960 -0.008 0.000 0.260 26 G HA3 -0.335 3.620 3.960 -0.008 0.000 0.260 26 G C -0.123 174.465 174.900 -0.520 0.000 0.977 26 G CA 0.932 45.690 45.100 -0.570 0.000 0.641 26 G HN 0.385 nan 8.290 nan 0.000 0.533 27 K N -0.823 119.221 120.400 -0.593 0.000 2.435 27 K HA 0.560 4.875 4.320 -0.008 0.000 0.251 27 K C -1.132 175.382 176.600 -0.144 0.000 0.954 27 K CA -1.015 55.127 56.287 -0.242 0.000 0.820 27 K CB 1.620 34.054 32.500 -0.110 0.000 1.292 27 K HN 0.079 nan 8.250 nan 0.000 0.436 28 Y N 1.368 121.781 120.300 0.187 0.000 2.452 28 Y HA 0.154 4.699 4.550 -0.008 0.000 0.348 28 Y C 0.069 176.215 175.900 0.411 0.000 0.985 28 Y CA -0.270 58.055 58.100 0.376 0.000 1.214 28 Y CB 0.338 38.879 38.460 0.135 0.000 1.136 28 Y HN 0.436 nan 8.280 nan 0.000 0.523 29 H N 3.598 123.081 119.070 0.689 0.000 2.489 29 H HA 0.469 5.021 4.556 -0.008 0.000 0.322 29 H C -0.539 175.028 175.328 0.399 0.000 1.091 29 H CA -0.582 55.763 56.048 0.495 0.000 1.291 29 H CB 1.224 31.234 29.762 0.414 0.000 1.436 29 H HN 0.648 nan 8.280 nan 0.000 0.480 30 M N 4.436 124.144 119.600 0.179 0.000 2.197 30 M HA 0.417 4.892 4.480 -0.008 0.000 0.301 30 M C -1.765 174.321 176.300 -0.356 0.000 0.987 30 M CA -0.461 54.766 55.300 -0.123 0.000 0.921 30 M CB 0.759 33.092 32.600 -0.445 0.000 1.569 30 M HN 0.373 nan 8.290 nan 0.000 0.431 31 F N 3.677 123.457 119.950 -0.283 0.000 2.461 31 F HA 0.789 5.311 4.527 -0.008 0.000 0.332 31 F C -0.596 174.972 175.800 -0.387 0.000 1.073 31 F CA -0.308 57.434 58.000 -0.431 0.000 1.017 31 F CB 1.192 39.841 39.000 -0.585 0.000 1.301 31 F HN 0.573 nan 8.300 nan 0.000 0.492 32 Y N -2.149 117.937 120.300 -0.357 0.000 2.573 32 Y HA 0.362 4.908 4.550 -0.008 0.000 0.328 32 Y C -1.341 174.376 175.900 -0.306 0.000 1.170 32 Y CA -1.730 56.143 58.100 -0.377 0.000 1.078 32 Y CB 0.474 38.792 38.460 -0.237 0.000 1.341 32 Y HN 0.384 nan 8.280 nan 0.000 0.459 33 Q N 2.562 122.274 119.800 -0.147 0.000 2.263 33 Q HA 0.082 4.418 4.340 -0.008 0.000 0.289 33 Q C -1.529 174.628 176.000 0.261 0.000 1.061 33 Q CA 0.690 56.496 55.803 0.006 0.000 0.927 33 Q CB 0.762 29.520 28.738 0.033 0.000 1.154 33 Q HN 0.750 nan 8.270 nan 0.000 0.378 34 Y N 2.910 123.248 120.300 0.064 0.000 2.441 34 Y HA 0.279 4.824 4.550 -0.008 0.000 0.334 34 Y C -1.252 174.699 175.900 0.086 0.000 1.061 34 Y CA -1.789 56.390 58.100 0.131 0.000 1.032 34 Y CB 1.468 39.905 38.460 -0.039 0.000 1.266 34 Y HN 0.534 nan 8.280 nan 0.000 0.441 35 N N 7.876 126.545 118.700 -0.052 0.000 2.626 35 N HA 0.416 5.151 4.740 -0.008 0.000 0.249 35 N C -2.447 172.788 175.510 -0.459 0.000 1.021 35 N CA -2.518 50.367 53.050 -0.274 0.000 0.886 35 N CB 1.992 40.414 38.487 -0.108 0.000 1.149 35 N HN 0.323 nan 8.380 nan 0.000 0.517 36 P HA -0.037 nan 4.420 nan 0.000 0.233 36 P C 0.685 177.908 177.300 -0.127 0.000 1.167 36 P CA 0.685 63.485 63.100 -0.501 0.000 0.770 36 P CB 0.560 32.001 31.700 -0.430 0.000 0.837 37 R N 0.674 121.113 120.500 -0.102 0.000 2.115 37 R HA 0.013 4.348 4.340 -0.008 0.000 0.226 37 R C 0.818 177.130 176.300 0.021 0.000 1.100 37 R CA 1.032 57.117 56.100 -0.026 0.000 0.980 37 R CB -0.240 30.040 30.300 -0.032 0.000 0.875 37 R HN 0.387 nan 8.270 nan 0.000 0.445 38 K N -1.291 119.135 120.400 0.045 0.000 2.607 38 K HA 0.248 4.563 4.320 -0.008 0.000 0.287 38 K C -2.833 173.874 176.600 0.179 0.000 0.996 38 K CA -1.589 54.755 56.287 0.094 0.000 0.876 38 K CB 1.671 34.207 32.500 0.060 0.000 1.496 38 K HN -0.316 nan 8.250 nan 0.000 0.415 39 P HA 0.092 nan 4.420 nan 0.000 0.254 39 P C -1.020 176.523 177.300 0.405 0.000 1.631 39 P CA 0.358 63.662 63.100 0.340 0.000 0.861 39 P CB 0.111 31.950 31.700 0.230 0.000 1.663 40 E N -0.724 119.618 120.200 0.236 0.000 2.393 40 E HA 0.172 4.517 4.350 -0.008 0.000 0.273 40 E C -0.970 175.419 176.600 -0.353 0.000 0.918 40 E CA -0.887 55.482 56.400 -0.052 0.000 0.773 40 E CB 1.230 30.908 29.700 -0.037 0.000 1.275 40 E HN 0.077 nan 8.360 nan 0.000 0.451 41 W N 1.367 121.999 121.300 -1.114 0.000 2.193 41 W HA 0.365 5.020 4.660 -0.008 0.000 0.338 41 W C 0.440 176.750 176.519 -0.347 0.000 1.310 41 W CA 1.667 58.451 57.345 -0.935 0.000 1.243 41 W CB 0.459 29.442 29.460 -0.796 0.000 1.165 41 W HN 0.574 nan 8.180 nan 0.000 0.566 42 G N 3.302 111.491 108.800 -1.019 0.000 2.358 42 G HA2 0.059 4.015 3.960 -0.008 0.000 0.303 42 G HA3 0.059 4.015 3.960 -0.008 0.000 0.303 42 G C -0.609 173.913 174.900 -0.629 0.000 1.537 42 G CA -0.630 43.982 45.100 -0.815 0.000 0.928 42 G HN 0.750 nan 8.290 nan 0.000 0.656 43 N N -0.656 117.799 118.700 -0.408 0.000 2.699 43 N HA -0.176 4.559 4.740 -0.008 0.000 0.256 43 N C 0.476 175.878 175.510 -0.180 0.000 0.993 43 N CA 0.713 53.649 53.050 -0.190 0.000 0.759 43 N CB -0.614 37.809 38.487 -0.105 0.000 0.906 43 N HN 0.588 nan 8.380 nan 0.000 0.541 44 I N 0.502 120.944 120.570 -0.213 0.000 2.556 44 I HA 0.064 4.229 4.170 -0.008 0.000 0.284 44 I C 1.119 177.252 176.117 0.027 0.000 1.114 44 I CA -0.170 61.046 61.300 -0.140 0.000 1.418 44 I CB 0.144 38.065 38.000 -0.133 0.000 1.394 44 I HN 0.312 nan 8.210 nan 0.000 0.552 45 C N 5.782 125.082 119.300 0.000 0.000 2.668 45 C HA 0.483 4.938 4.460 -0.008 0.000 0.355 45 C C -0.374 174.707 174.990 0.153 0.000 1.277 45 C CA -0.734 58.269 59.018 -0.025 0.000 1.787 45 C CB 1.611 29.199 27.740 -0.255 0.000 2.233 45 C HN 0.689 nan 8.230 nan 0.000 0.495 46 W N 1.575 122.702 121.300 -0.288 0.000 2.291 46 W HA 0.521 5.178 4.660 -0.006 0.000 0.312 46 W C 0.647 176.947 176.519 -0.365 0.000 1.061 46 W CA -0.334 56.827 57.345 -0.307 0.000 1.296 46 W CB 0.310 29.547 29.460 -0.370 0.000 1.223 46 W HN 0.930 nan 8.180 nan 0.000 0.421 47 G N 1.472 109.957 108.800 -0.526 0.000 2.651 47 G HA2 0.289 4.245 3.960 -0.008 0.000 0.260 47 G HA3 0.289 4.245 3.960 -0.008 0.000 0.260 47 G C -1.407 173.089 174.900 -0.674 0.000 1.216 47 G CA -0.282 44.255 45.100 -0.938 0.000 0.913 47 G HN 0.599 nan 8.290 nan 0.000 0.535 48 H N -1.317 117.522 119.070 -0.384 0.000 2.856 48 H HA 0.566 5.117 4.556 -0.008 0.000 0.355 48 H C -0.454 174.878 175.328 0.007 0.000 1.079 48 H CA -0.380 55.516 56.048 -0.253 0.000 1.240 48 H CB 1.759 31.426 29.762 -0.158 0.000 1.701 48 H HN 0.822 nan 8.280 nan 0.000 0.527 49 A N 3.537 126.494 122.820 0.228 0.000 2.566 49 A HA 0.724 5.039 4.320 -0.008 0.000 0.292 49 A C -1.623 176.105 177.584 0.240 0.000 1.112 49 A CA -0.586 51.567 52.037 0.194 0.000 0.707 49 A CB 1.992 20.875 19.000 -0.194 0.000 1.302 49 A HN 0.468 nan 8.150 nan 0.000 0.409 50 V N 0.618 120.721 119.914 0.315 0.000 3.012 50 V HA 0.830 4.945 4.120 -0.008 0.000 0.307 50 V C -0.709 175.500 176.094 0.192 0.000 1.166 50 V CA 0.414 62.837 62.300 0.205 0.000 0.974 50 V CB 2.420 34.165 31.823 -0.129 0.000 1.040 50 V HN 1.926 nan 8.190 nan 0.000 0.428 51 S N 2.615 118.286 115.700 -0.050 0.000 2.564 51 S HA 0.567 5.032 4.470 -0.008 0.000 0.274 51 S C -0.359 174.178 174.600 -0.105 0.000 1.124 51 S CA -0.650 57.356 58.200 -0.323 0.000 0.869 51 S CB 1.978 64.495 63.200 -1.138 0.000 1.105 51 S HN 0.636 nan 8.310 nan 0.000 0.472 52 D N 0.824 121.178 120.400 -0.077 0.000 2.323 52 D HA 0.093 4.728 4.640 -0.008 0.000 0.209 52 D C 0.367 176.758 176.300 0.152 0.000 0.973 52 D CA 1.069 55.098 54.000 0.048 0.000 0.874 52 D CB -0.003 40.798 40.800 0.002 0.000 0.930 52 D HN 0.806 nan 8.370 nan 0.000 0.521 53 D N -0.914 119.453 120.400 -0.056 0.000 2.672 53 D HA 0.018 4.653 4.640 -0.008 0.000 0.287 53 D C 0.949 176.926 176.300 -0.540 0.000 1.559 53 D CA -0.361 53.527 54.000 -0.186 0.000 0.796 53 D CB -0.651 40.071 40.800 -0.131 0.000 1.181 53 D HN 0.016 nan 8.370 nan 0.000 0.458 54 L N -0.673 120.045 121.223 -0.841 0.000 4.625 54 L HA -0.293 4.042 4.340 -0.008 0.000 0.428 54 L C 0.521 176.944 176.870 -0.746 0.000 1.129 54 L CA 0.763 55.060 54.840 -0.906 0.000 0.978 54 L CB -1.587 39.969 42.059 -0.837 0.000 2.043 54 L HN 0.205 nan 8.230 nan 0.000 0.847 55 V N -2.932 116.444 119.914 -0.896 0.000 3.177 55 V HA 0.129 4.245 4.120 -0.008 0.000 0.219 55 V C 0.946 176.489 176.094 -0.918 0.000 1.344 55 V CA 0.301 62.145 62.300 -0.762 0.000 1.324 55 V CB 0.217 31.611 31.823 -0.715 0.000 1.165 55 V HN 0.283 nan 8.190 nan 0.000 0.510 56 H N 0.299 119.002 119.070 -0.610 0.000 2.882 56 H HA 0.161 4.712 4.556 -0.008 0.000 0.258 56 H C -0.847 174.203 175.328 -0.463 0.000 1.579 56 H CA -0.745 55.026 56.048 -0.461 0.000 1.340 56 H CB -0.544 29.034 29.762 -0.308 0.000 1.645 56 H HN 0.392 nan 8.280 nan 0.000 0.541 57 W N 2.354 123.542 121.300 -0.186 0.000 2.202 57 W HA 0.331 4.986 4.660 -0.008 0.000 0.332 57 W C 0.638 177.123 176.519 -0.057 0.000 1.263 57 W CA -0.525 56.769 57.345 -0.086 0.000 1.223 57 W CB 0.897 30.387 29.460 0.050 0.000 1.128 57 W HN 0.214 nan 8.180 nan 0.000 0.573 58 R N 1.261 121.943 120.500 0.303 0.000 2.621 58 R HA 0.301 4.636 4.340 -0.008 0.000 0.292 58 R C -1.001 175.488 176.300 0.314 0.000 0.969 58 R CA -1.229 55.016 56.100 0.242 0.000 0.887 58 R CB 1.590 31.980 30.300 0.149 0.000 1.180 58 R HN 0.554 nan 8.270 nan 0.000 0.450 59 H N 1.709 120.980 119.070 0.334 0.000 2.764 59 H HA 0.156 4.707 4.556 -0.008 0.000 0.341 59 H C -0.286 175.137 175.328 0.158 0.000 1.072 59 H CA -0.254 55.952 56.048 0.264 0.000 1.444 59 H CB 0.776 30.644 29.762 0.177 0.000 1.458 59 H HN -0.051 nan 8.280 nan 0.000 0.572 60 L N 4.414 125.796 121.223 0.265 0.000 2.286 60 L HA 0.389 4.724 4.340 -0.008 0.000 0.265 60 L C -1.992 174.960 176.870 0.136 0.000 1.012 60 L CA -2.743 52.168 54.840 0.118 0.000 0.818 60 L CB 0.819 42.825 42.059 -0.089 0.000 1.337 60 L HN 0.567 nan 8.230 nan 0.000 0.438 61 P HA 0.061 nan 4.420 nan 0.000 0.266 61 P C -0.670 176.741 177.300 0.185 0.000 1.195 61 P CA -0.303 62.894 63.100 0.161 0.000 0.768 61 P CB 0.256 32.059 31.700 0.172 0.000 0.838 62 V N 2.490 122.499 119.914 0.159 0.000 2.644 62 V HA -0.015 4.100 4.120 -0.008 0.000 0.305 62 V C 1.481 177.620 176.094 0.074 0.000 1.053 62 V CA 1.332 63.662 62.300 0.051 0.000 1.186 62 V CB 0.064 31.831 31.823 -0.095 0.000 0.895 62 V HN 0.783 nan 8.190 nan 0.000 0.490 63 A N 5.950 128.785 122.820 0.025 0.000 1.887 63 A HA 0.375 4.690 4.320 -0.008 0.000 0.212 63 A C 0.670 178.138 177.584 -0.193 0.000 1.198 63 A CA 0.590 52.617 52.037 -0.016 0.000 0.628 63 A CB 0.094 19.017 19.000 -0.128 0.000 0.847 63 A HN 0.627 nan 8.150 nan 0.000 0.449 64 L N -0.132 120.899 121.223 -0.320 0.000 2.362 64 L HA 0.541 4.876 4.340 -0.008 0.000 0.275 64 L C -1.548 175.124 176.870 -0.331 0.000 0.998 64 L CA -0.767 53.847 54.840 -0.375 0.000 0.820 64 L CB 1.720 43.316 42.059 -0.771 0.000 1.270 64 L HN 0.309 nan 8.230 nan 0.000 0.415 65 Y N 2.312 122.537 120.300 -0.125 0.000 2.468 65 Y HA 0.512 5.057 4.550 -0.008 0.000 0.342 65 Y C -1.970 173.917 175.900 -0.021 0.000 1.021 65 Y CA -2.358 55.713 58.100 -0.047 0.000 1.079 65 Y CB 1.296 39.741 38.460 -0.024 0.000 1.226 65 Y HN 0.385 nan 8.280 nan 0.000 0.460 66 P HA 0.064 nan 4.420 nan 0.000 0.271 66 P C -0.355 177.058 177.300 0.189 0.000 1.218 66 P CA -0.077 63.194 63.100 0.286 0.000 0.780 66 P CB 1.262 33.125 31.700 0.272 0.000 0.901 67 D N 0.270 120.763 120.400 0.154 0.000 2.269 67 D HA -0.050 4.585 4.640 -0.008 0.000 0.208 67 D C 0.437 176.760 176.300 0.037 0.000 0.963 67 D CA 1.446 55.468 54.000 0.037 0.000 0.864 67 D CB 0.024 40.801 40.800 -0.038 0.000 0.936 67 D HN 0.602 nan 8.370 nan 0.000 0.505 68 D N -2.124 118.328 120.400 0.086 0.000 2.768 68 D HA 0.124 4.759 4.640 -0.008 0.000 0.327 68 D C 0.431 176.804 176.300 0.122 0.000 1.302 68 D CA -0.598 53.455 54.000 0.088 0.000 0.897 68 D CB 0.682 41.532 40.800 0.085 0.000 1.420 68 D HN -0.397 nan 8.370 nan 0.000 0.494 69 E N -0.744 119.511 120.200 0.092 0.000 2.427 69 E HA -0.009 4.336 4.350 -0.008 0.000 0.196 69 E C 1.050 177.692 176.600 0.070 0.000 1.028 69 E CA 1.286 57.727 56.400 0.069 0.000 0.864 69 E CB -0.195 29.530 29.700 0.042 0.000 0.813 69 E HN 0.659 nan 8.360 nan 0.000 0.514 70 T N -2.545 112.071 114.554 0.104 0.000 3.092 70 T HA 0.155 4.500 4.350 -0.008 0.000 0.258 70 T C 0.319 174.933 174.700 -0.143 0.000 1.031 70 T CA -0.245 61.858 62.100 0.005 0.000 0.925 70 T CB -0.006 68.842 68.868 -0.034 0.000 1.036 70 T HN -0.040 nan 8.240 nan 0.000 0.544 71 H N -0.197 118.837 119.070 -0.061 0.000 2.797 71 H HA 0.787 5.339 4.556 -0.008 0.000 0.362 71 H C 0.179 175.483 175.328 -0.040 0.000 1.183 71 H CA -0.352 55.589 56.048 -0.179 0.000 1.197 71 H CB 1.894 31.455 29.762 -0.335 0.000 1.835 71 H HN 0.373 nan 8.280 nan 0.000 0.567 72 G N -0.331 108.507 108.800 0.063 0.000 2.667 72 G HA2 0.457 4.412 3.960 -0.008 0.000 0.298 72 G HA3 0.457 4.412 3.960 -0.008 0.000 0.298 72 G C -1.439 173.654 174.900 0.321 0.000 1.377 72 G CA -0.677 44.562 45.100 0.232 0.000 0.964 72 G HN 0.494 nan 8.290 nan 0.000 0.493 73 V N 2.999 123.159 119.914 0.410 0.000 2.299 73 V HA 0.300 4.415 4.120 -0.008 0.000 0.255 73 V C -0.080 176.406 176.094 0.652 0.000 1.100 73 V CA -0.651 61.895 62.300 0.410 0.000 0.938 73 V CB -0.756 31.063 31.823 -0.007 0.000 1.139 73 V HN 0.474 nan 8.190 nan 0.000 0.490 74 F N 1.464 121.643 119.950 0.382 0.000 2.331 74 F HA 0.327 4.850 4.527 -0.007 0.000 0.293 74 F C 1.481 177.562 175.800 0.468 0.000 1.277 74 F CA -0.557 57.655 58.000 0.353 0.000 1.204 74 F CB 0.375 39.522 39.000 0.244 0.000 1.374 74 F HN 0.326 nan 8.300 nan 0.000 0.520 75 S N -0.706 115.253 115.700 0.431 0.000 2.589 75 S HA 0.567 5.032 4.470 -0.008 0.000 0.265 75 S C 0.390 175.220 174.600 0.383 0.000 1.342 75 S CA 0.263 58.624 58.200 0.269 0.000 1.005 75 S CB 0.799 64.031 63.200 0.053 0.000 0.909 75 S HN 0.953 nan 8.310 nan 0.000 0.555 76 G N 0.175 109.166 108.800 0.318 0.000 2.427 76 G HA2 0.549 4.504 3.960 -0.008 0.000 0.306 76 G HA3 0.549 4.504 3.960 -0.008 0.000 0.306 76 G C -1.207 173.821 174.900 0.213 0.000 1.280 76 G CA -0.165 45.146 45.100 0.352 0.000 0.837 76 G HN 0.975 nan 8.290 nan 0.000 0.482 77 S N -1.532 114.294 115.700 0.209 0.000 2.740 77 S HA 0.944 5.409 4.470 -0.008 0.000 0.300 77 S C -0.384 174.263 174.600 0.079 0.000 1.147 77 S CA -0.027 58.233 58.200 0.100 0.000 0.871 77 S CB 1.782 65.021 63.200 0.064 0.000 1.173 77 S HN 2.321 nan 8.310 nan 0.000 0.510 78 A N 0.233 123.069 122.820 0.027 0.000 2.414 78 A HA 0.879 5.194 4.320 -0.008 0.000 0.306 78 A C -0.394 177.063 177.584 -0.212 0.000 1.054 78 A CA -0.558 51.451 52.037 -0.048 0.000 0.724 78 A CB 1.355 20.370 19.000 0.026 0.000 1.267 78 A HN 1.992 nan 8.150 nan 0.000 0.418 79 V N -1.067 118.618 119.914 -0.382 0.000 3.160 79 V HA 0.821 4.936 4.120 -0.008 0.000 0.310 79 V C -0.562 175.318 176.094 -0.356 0.000 1.181 79 V CA -0.762 60.996 62.300 -0.903 0.000 1.047 79 V CB 1.745 33.064 31.823 -0.840 0.000 1.068 79 V HN 0.995 nan 8.190 nan 0.000 0.441 80 E N 1.253 121.351 120.200 -0.169 0.000 2.171 80 E HA 0.604 4.949 4.350 -0.008 0.000 0.271 80 E C -1.166 175.666 176.600 0.387 0.000 0.916 80 E CA -0.790 55.804 56.400 0.324 0.000 0.774 80 E CB 1.822 31.878 29.700 0.593 0.000 1.128 80 E HN 0.795 nan 8.360 nan 0.000 0.403 81 K N 3.808 124.437 120.400 0.381 0.000 2.535 81 K HA 0.143 4.458 4.320 -0.008 0.000 0.250 81 K C -1.118 175.692 176.600 0.349 0.000 0.948 81 K CA -0.449 56.022 56.287 0.307 0.000 0.796 81 K CB 1.157 33.616 32.500 -0.069 0.000 1.216 81 K HN 0.550 nan 8.250 nan 0.000 0.432 82 D N 3.131 123.693 120.400 0.269 0.000 2.837 82 D HA -0.185 4.450 4.640 -0.008 0.000 0.230 82 D C 0.650 177.096 176.300 0.243 0.000 1.152 82 D CA 2.305 56.443 54.000 0.230 0.000 0.736 82 D CB -1.070 39.864 40.800 0.224 0.000 1.084 82 D HN 1.064 nan 8.370 nan 0.000 0.429 83 G N -0.956 108.008 108.800 0.273 0.000 2.212 83 G HA2 -0.386 3.569 3.960 -0.008 0.000 0.266 83 G HA3 -0.386 3.569 3.960 -0.008 0.000 0.266 83 G C 0.470 175.639 174.900 0.448 0.000 0.978 83 G CA 0.937 46.202 45.100 0.274 0.000 0.632 83 G HN 0.618 nan 8.290 nan 0.000 0.537 84 K N -0.172 120.487 120.400 0.431 0.000 2.087 84 K HA 0.663 4.978 4.320 -0.008 0.000 0.255 84 K C 0.362 177.086 176.600 0.208 0.000 0.988 84 K CA -0.727 55.749 56.287 0.315 0.000 0.915 84 K CB 1.302 33.851 32.500 0.081 0.000 1.043 84 K HN 0.211 nan 8.250 nan 0.000 0.457 85 M N 2.891 122.306 119.600 -0.308 0.000 2.144 85 M HA 0.317 4.792 4.480 -0.008 0.000 0.356 85 M C -1.566 174.469 176.300 -0.442 0.000 1.217 85 M CA -0.315 54.669 55.300 -0.527 0.000 1.087 85 M CB 0.350 32.302 32.600 -1.080 0.000 1.609 85 M HN 0.405 nan 8.290 nan 0.000 0.467 86 F N 5.331 125.137 119.950 -0.240 0.000 2.482 86 F HA 0.501 5.022 4.527 -0.009 0.000 0.331 86 F C -0.703 174.961 175.800 -0.226 0.000 1.115 86 F CA -0.609 57.263 58.000 -0.213 0.000 0.955 86 F CB 1.478 40.302 39.000 -0.294 0.000 1.136 86 F HN 0.402 nan 8.300 nan 0.000 0.452 87 L N 4.468 125.649 121.223 -0.070 0.000 2.295 87 L HA 0.692 5.027 4.340 -0.008 0.000 0.285 87 L C -0.840 175.991 176.870 -0.066 0.000 1.035 87 L CA -1.028 53.711 54.840 -0.169 0.000 0.806 87 L CB 1.426 43.176 42.059 -0.515 0.000 1.214 87 L HN 0.250 nan 8.230 nan 0.000 0.426 88 V N 3.727 123.614 119.914 -0.046 0.000 2.409 88 V HA 0.509 4.625 4.120 -0.008 0.000 0.291 88 V C -0.760 175.336 176.094 0.003 0.000 1.020 88 V CA -0.636 61.602 62.300 -0.103 0.000 0.848 88 V CB 1.053 32.774 31.823 -0.170 0.000 0.990 88 V HN 0.668 nan 8.190 nan 0.000 0.430 89 Y N 1.091 121.284 120.300 -0.178 0.000 2.615 89 Y HA 0.779 5.324 4.550 -0.008 0.000 0.341 89 Y C -0.250 175.630 175.900 -0.034 0.000 1.089 89 Y CA -1.255 56.806 58.100 -0.066 0.000 1.049 89 Y CB 1.313 39.617 38.460 -0.259 0.000 1.296 89 Y HN 0.337 nan 8.280 nan 0.000 0.470 90 T N 2.474 117.162 114.554 0.222 0.000 2.817 90 T HA 0.197 4.542 4.350 -0.008 0.000 0.293 90 T C -1.550 173.365 174.700 0.360 0.000 0.964 90 T CA -0.054 62.141 62.100 0.158 0.000 1.085 90 T CB -0.006 68.974 68.868 0.188 0.000 0.921 90 T HN 0.541 nan 8.240 nan 0.000 0.502 91 Y N 3.887 124.228 120.300 0.068 0.000 2.335 91 Y HA 0.474 5.019 4.550 -0.008 0.000 0.339 91 Y C -0.866 175.055 175.900 0.034 0.000 0.987 91 Y CA -1.968 56.207 58.100 0.124 0.000 1.140 91 Y CB 0.550 39.072 38.460 0.103 0.000 1.173 91 Y HN 0.663 nan 8.280 nan 0.000 0.486 92 Y N 6.530 126.480 120.300 -0.583 0.000 2.377 92 Y HA 0.606 5.152 4.550 -0.008 0.000 0.339 92 Y C -0.844 174.655 175.900 -0.668 0.000 1.011 92 Y CA -1.021 56.657 58.100 -0.703 0.000 1.093 92 Y CB 0.928 38.543 38.460 -1.408 0.000 1.201 92 Y HN 0.662 nan 8.280 nan 0.000 0.455 93 R N 4.366 124.124 120.500 -1.237 0.000 2.494 93 R HA 0.274 4.609 4.340 -0.008 0.000 0.305 93 R C -1.262 174.317 176.300 -1.202 0.000 0.959 93 R CA -0.771 54.612 56.100 -1.195 0.000 0.864 93 R CB 0.790 30.610 30.300 -0.800 0.000 1.159 93 R HN 0.752 nan 8.270 nan 0.000 0.446 94 D N 5.352 125.310 120.400 -0.736 0.000 2.423 94 D HA 0.088 4.723 4.640 -0.008 0.000 0.238 94 D C -2.144 173.986 176.300 -0.283 0.000 1.142 94 D CA -1.031 52.769 54.000 -0.333 0.000 0.884 94 D CB 0.777 41.510 40.800 -0.111 0.000 1.199 94 D HN 0.317 nan 8.370 nan 0.000 0.438 95 P HA 0.061 nan 4.420 nan 0.000 0.268 95 P C -0.314 176.946 177.300 -0.067 0.000 1.205 95 P CA -0.099 62.940 63.100 -0.102 0.000 0.771 95 P CB 0.521 32.194 31.700 -0.045 0.000 0.858 96 T N -0.405 114.116 114.554 -0.055 0.000 2.844 96 T HA 0.247 4.592 4.350 -0.008 0.000 0.274 96 T C 1.158 175.878 174.700 0.033 0.000 0.991 96 T CA -0.403 61.696 62.100 -0.002 0.000 0.983 96 T CB 0.679 69.541 68.868 -0.010 0.000 1.310 96 T HN 0.419 nan 8.240 nan 0.000 0.596 97 H N 0.212 119.263 119.070 -0.032 0.000 2.428 97 H HA 0.046 4.597 4.556 -0.009 0.000 0.296 97 H C 0.857 176.170 175.328 -0.024 0.000 1.062 97 H CA 1.459 57.492 56.048 -0.024 0.000 1.350 97 H CB 0.292 30.043 29.762 -0.019 0.000 1.403 97 H HN 0.496 nan 8.280 nan 0.000 0.533 98 N N -0.595 118.141 118.700 0.060 0.000 2.171 98 N HA 0.094 4.829 4.740 -0.008 0.000 0.212 98 N C -0.787 174.716 175.510 -0.013 0.000 1.184 98 N CA 0.023 53.082 53.050 0.015 0.000 0.888 98 N CB 1.134 39.641 38.487 0.033 0.000 1.038 98 N HN 0.029 nan 8.380 nan 0.000 0.517 99 K N 0.089 120.476 120.400 -0.022 0.000 2.471 99 K HA 0.454 4.769 4.320 -0.008 0.000 0.252 99 K C -0.007 176.557 176.600 -0.061 0.000 0.938 99 K CA -0.790 55.473 56.287 -0.041 0.000 0.796 99 K CB 2.303 34.777 32.500 -0.044 0.000 1.161 99 K HN -0.009 nan 8.250 nan 0.000 0.425 100 G N 1.504 110.268 108.800 -0.060 0.000 2.631 100 G HA2 0.012 3.968 3.960 -0.008 0.000 0.271 100 G HA3 0.012 3.968 3.960 -0.008 0.000 0.271 100 G C -0.336 174.500 174.900 -0.107 0.000 1.302 100 G CA -0.390 44.671 45.100 -0.065 0.000 1.002 100 G HN 0.740 nan 8.290 nan 0.000 0.519 101 E N -1.035 119.098 120.200 -0.112 0.000 2.390 101 E HA 0.399 4.744 4.350 -0.008 0.000 0.261 101 E C -0.387 176.093 176.600 -0.200 0.000 1.076 101 E CA -0.364 55.900 56.400 -0.227 0.000 0.905 101 E CB 1.054 30.664 29.700 -0.150 0.000 0.984 101 E HN 0.338 nan 8.360 nan 0.000 0.427 102 K N 1.599 121.801 120.400 -0.331 0.000 2.443 102 K HA 0.236 4.551 4.320 -0.008 0.000 0.252 102 K C -1.482 175.007 176.600 -0.185 0.000 0.933 102 K CA -0.560 55.613 56.287 -0.190 0.000 0.792 102 K CB 1.788 34.194 32.500 -0.156 0.000 1.185 102 K HN 0.618 nan 8.250 nan 0.000 0.425 103 E N 1.927 122.126 120.200 -0.003 0.000 2.218 103 E HA 0.234 4.579 4.350 -0.008 0.000 0.263 103 E C -1.055 175.623 176.600 0.130 0.000 0.879 103 E CA -0.745 55.697 56.400 0.070 0.000 0.762 103 E CB 2.126 31.934 29.700 0.180 0.000 1.166 103 E HN 0.678 nan 8.360 nan 0.000 0.415 104 T N 0.083 114.684 114.554 0.079 0.000 2.930 104 T HA 0.461 4.806 4.350 -0.008 0.000 0.290 104 T C -0.464 174.203 174.700 -0.056 0.000 1.052 104 T CA -1.152 60.983 62.100 0.059 0.000 1.017 104 T CB 1.566 70.476 68.868 0.070 0.000 1.137 104 T HN 0.114 nan 8.240 nan 0.000 0.511 105 Q N 0.273 119.979 119.800 -0.157 0.000 2.293 105 Q HA 0.621 4.956 4.340 -0.008 0.000 0.261 105 Q C -0.832 174.968 176.000 -0.335 0.000 0.960 105 Q CA -0.495 55.119 55.803 -0.316 0.000 0.882 105 Q CB 1.558 30.019 28.738 -0.461 0.000 1.275 105 Q HN 0.846 nan 8.270 nan 0.000 0.445 106 C N 0.914 119.871 119.300 -0.571 0.000 2.971 106 C HA 0.836 5.291 4.460 -0.008 0.000 0.310 106 C C -0.171 174.422 174.990 -0.662 0.000 1.285 106 C CA -0.628 58.020 59.018 -0.616 0.000 1.593 106 C CB 2.348 29.591 27.740 -0.828 0.000 2.076 106 C HN 0.621 nan 8.230 nan 0.000 0.472 107 V N 1.625 121.388 119.914 -0.251 0.000 2.735 107 V HA 0.769 4.884 4.120 -0.008 0.000 0.310 107 V C -0.595 175.579 176.094 0.134 0.000 1.061 107 V CA -0.392 61.889 62.300 -0.032 0.000 0.913 107 V CB 1.858 33.731 31.823 0.084 0.000 1.005 107 V HN 0.693 nan 8.190 nan 0.000 0.428 108 V N 4.654 124.655 119.914 0.146 0.000 2.962 108 V HA 0.629 4.744 4.120 -0.008 0.000 0.313 108 V C -0.396 175.689 176.094 -0.015 0.000 1.099 108 V CA -0.588 61.770 62.300 0.097 0.000 0.971 108 V CB 2.196 34.039 31.823 0.034 0.000 1.028 108 V HN 0.827 nan 8.190 nan 0.000 0.430 109 M N 2.709 122.234 119.600 -0.125 0.000 2.591 109 M HA 0.714 5.189 4.480 -0.008 0.000 0.306 109 M C -1.131 174.941 176.300 -0.380 0.000 1.190 109 M CA -0.159 54.838 55.300 -0.505 0.000 0.889 109 M CB 2.061 34.305 32.600 -0.595 0.000 1.728 109 M HN 0.719 nan 8.290 nan 0.000 0.458 110 S N 1.640 117.014 115.700 -0.545 0.000 2.572 110 S HA 0.414 4.879 4.470 -0.008 0.000 0.274 110 S C -0.033 174.325 174.600 -0.403 0.000 1.150 110 S CA -0.469 57.385 58.200 -0.577 0.000 0.944 110 S CB 1.404 63.960 63.200 -1.074 0.000 1.071 110 S HN 0.812 nan 8.310 nan 0.000 0.479 111 E N 2.198 122.263 120.200 -0.225 0.000 2.318 111 E HA -0.010 4.335 4.350 -0.008 0.000 0.193 111 E C 0.657 177.342 176.600 0.141 0.000 0.998 111 E CA 0.400 56.791 56.400 -0.015 0.000 0.859 111 E CB 0.096 29.791 29.700 -0.008 0.000 0.812 111 E HN 0.710 nan 8.360 nan 0.000 0.492 112 N N -0.792 117.921 118.700 0.021 0.000 2.159 112 N HA 0.070 4.805 4.740 -0.008 0.000 0.217 112 N C 1.123 176.725 175.510 0.153 0.000 1.223 112 N CA 0.594 53.742 53.050 0.163 0.000 0.896 112 N CB 0.847 39.364 38.487 0.051 0.000 1.064 112 N HN 0.101 nan 8.380 nan 0.000 0.518 113 G N 0.165 108.821 108.800 -0.240 0.000 2.155 113 G HA2 -0.255 3.700 3.960 -0.008 0.000 0.257 113 G HA3 -0.255 3.700 3.960 -0.008 0.000 0.257 113 G C 0.269 175.128 174.900 -0.068 0.000 0.983 113 G CA 0.782 45.709 45.100 -0.287 0.000 0.676 113 G HN 0.313 nan 8.290 nan 0.000 0.528 114 L N -0.337 120.766 121.223 -0.200 0.000 2.758 114 L HA 0.412 4.747 4.340 -0.008 0.000 0.234 114 L C 0.351 177.193 176.870 -0.048 0.000 1.049 114 L CA 0.644 55.478 54.840 -0.009 0.000 0.908 114 L CB 0.154 42.227 42.059 0.022 0.000 1.362 114 L HN 0.157 nan 8.230 nan 0.000 0.499 115 D N -0.366 119.851 120.400 -0.305 0.000 2.278 115 D HA 0.453 5.088 4.640 -0.008 0.000 0.245 115 D C -1.089 174.927 176.300 -0.473 0.000 1.052 115 D CA -0.043 53.843 54.000 -0.189 0.000 0.834 115 D CB 1.838 42.580 40.800 -0.097 0.000 1.194 115 D HN -0.202 nan 8.370 nan 0.000 0.481 116 F N 0.867 120.805 119.950 -0.020 0.000 2.493 116 F HA 0.320 4.842 4.527 -0.009 0.000 0.329 116 F C 0.271 176.028 175.800 -0.073 0.000 1.126 116 F CA -1.103 56.853 58.000 -0.073 0.000 0.937 116 F CB 1.938 40.888 39.000 -0.084 0.000 1.146 116 F HN 0.025 nan 8.300 nan 0.000 0.442 117 V N 0.313 120.253 119.914 0.043 0.000 2.555 117 V HA 0.619 4.734 4.120 -0.008 0.000 0.302 117 V C -0.529 175.582 176.094 0.029 0.000 1.038 117 V CA -1.292 61.017 62.300 0.015 0.000 0.887 117 V CB 1.589 33.399 31.823 -0.021 0.000 0.991 117 V HN 0.668 nan 8.190 nan 0.000 0.434 118 K N 3.051 123.462 120.400 0.019 0.000 2.270 118 K HA 0.316 4.631 4.320 -0.008 0.000 0.276 118 K C -0.607 176.034 176.600 0.067 0.000 1.023 118 K CA -0.378 55.929 56.287 0.034 0.000 0.955 118 K CB 0.609 33.094 32.500 -0.024 0.000 0.975 118 K HN 0.800 nan 8.250 nan 0.000 0.471 119 Y N 3.020 123.309 120.300 -0.018 0.000 2.526 119 Y HA -0.104 4.442 4.550 -0.005 0.000 0.330 119 Y C 0.804 176.650 175.900 -0.089 0.000 1.156 119 Y CA 0.015 58.085 58.100 -0.050 0.000 1.419 119 Y CB 0.340 38.805 38.460 0.008 0.000 1.250 119 Y HN 0.700 nan 8.280 nan 0.000 0.540 120 D N 3.697 123.726 120.400 -0.619 0.000 2.149 120 D HA -0.130 4.505 4.640 -0.008 0.000 0.198 120 D C 1.673 177.560 176.300 -0.688 0.000 0.990 120 D CA 1.809 55.478 54.000 -0.552 0.000 0.839 120 D CB -0.231 40.314 40.800 -0.425 0.000 0.948 120 D HN 0.852 nan 8.370 nan 0.000 0.460 121 G N 0.337 108.312 108.800 -1.374 0.000 3.314 121 G HA2 -0.062 3.893 3.960 -0.008 0.000 0.238 121 G HA3 -0.062 3.893 3.960 -0.008 0.000 0.238 121 G C 0.487 175.245 174.900 -0.236 0.000 1.184 121 G CA -0.363 44.302 45.100 -0.724 0.000 0.806 121 G HN 0.037 nan 8.290 nan 0.000 0.536 122 N N 2.170 120.759 118.700 -0.184 0.000 2.454 122 N HA 0.198 4.933 4.740 -0.008 0.000 0.254 122 N C -2.040 173.454 175.510 -0.027 0.000 1.228 122 N CA -0.804 52.245 53.050 -0.002 0.000 0.900 122 N CB 1.108 39.564 38.487 -0.051 0.000 1.089 122 N HN 0.139 nan 8.380 nan 0.000 0.449 123 P HA 0.097 nan 4.420 nan 0.000 0.278 123 P C 0.835 178.191 177.300 0.094 0.000 1.238 123 P CA -0.401 62.711 63.100 0.020 0.000 0.794 123 P CB 1.180 32.890 31.700 0.017 0.000 0.955 124 V N 2.540 122.509 119.914 0.092 0.000 2.427 124 V HA -0.056 4.059 4.120 -0.008 0.000 0.248 124 V C 1.069 177.244 176.094 0.136 0.000 1.051 124 V CA 1.371 63.779 62.300 0.179 0.000 1.048 124 V CB -0.270 31.638 31.823 0.142 0.000 0.666 124 V HN 0.426 nan 8.190 nan 0.000 0.456 125 I N -0.304 120.252 120.570 -0.024 0.000 2.468 125 I HA 0.219 4.384 4.170 -0.008 0.000 0.284 125 I C 0.952 177.098 176.117 0.049 0.000 1.038 125 I CA 0.097 61.389 61.300 -0.014 0.000 1.083 125 I CB 1.954 39.807 38.000 -0.245 0.000 1.223 125 I HN 0.099 nan 8.210 nan 0.000 0.443 126 S N 4.281 120.034 115.700 0.089 0.000 2.478 126 S HA 0.247 4.712 4.470 -0.008 0.000 0.222 126 S C 0.610 175.257 174.600 0.078 0.000 1.008 126 S CA 0.262 58.508 58.200 0.078 0.000 0.928 126 S CB 0.297 63.536 63.200 0.065 0.000 0.781 126 S HN 0.604 nan 8.310 nan 0.000 0.518 127 K N 0.926 121.368 120.400 0.069 0.000 2.536 127 K HA 0.553 4.868 4.320 -0.008 0.000 0.269 127 K C -3.227 173.223 176.600 -0.250 0.000 0.965 127 K CA -2.346 53.914 56.287 -0.044 0.000 0.860 127 K CB 1.888 34.350 32.500 -0.063 0.000 1.423 127 K HN -0.063 nan 8.250 nan 0.000 0.438 128 P HA 0.053 nan 4.420 nan 0.000 0.269 128 P C -2.122 174.850 177.300 -0.546 0.000 1.215 128 P CA -0.944 61.496 63.100 -1.099 0.000 0.780 128 P CB 0.234 31.384 31.700 -0.918 0.000 0.898 129 P HA 0.002 nan 4.420 nan 0.000 0.219 129 P C -0.029 177.044 177.300 -0.378 0.000 1.154 129 P CA 1.297 64.072 63.100 -0.541 0.000 0.826 129 P CB 0.617 31.520 31.700 -1.328 0.000 0.795 130 E N -0.466 119.528 120.200 -0.343 0.000 2.281 130 E HA 0.329 4.675 4.350 -0.008 0.000 0.262 130 E C -0.568 175.913 176.600 -0.198 0.000 0.933 130 E CA -0.863 55.413 56.400 -0.207 0.000 0.809 130 E CB 1.561 31.174 29.700 -0.145 0.000 1.242 130 E HN -0.007 nan 8.360 nan 0.000 0.418 131 E N -0.365 119.749 120.200 -0.143 0.000 2.373 131 E HA 0.323 4.668 4.350 -0.008 0.000 0.263 131 E C 0.417 176.927 176.600 -0.151 0.000 1.073 131 E CA 0.618 56.936 56.400 -0.136 0.000 0.894 131 E CB 0.761 30.405 29.700 -0.094 0.000 1.008 131 E HN 0.736 nan 8.360 nan 0.000 0.420 132 G N 1.824 110.520 108.800 -0.174 0.000 2.143 132 G HA2 -0.271 3.684 3.960 -0.008 0.000 0.249 132 G HA3 -0.271 3.684 3.960 -0.008 0.000 0.249 132 G C 0.138 174.800 174.900 -0.397 0.000 0.981 132 G CA 0.418 45.380 45.100 -0.230 0.000 0.665 132 G HN 0.573 nan 8.290 nan 0.000 0.528 133 T N -0.197 114.145 114.554 -0.353 0.000 2.767 133 T HA 0.706 5.052 4.350 -0.008 0.000 0.284 133 T C 0.113 174.633 174.700 -0.300 0.000 0.973 133 T CA -0.242 61.655 62.100 -0.338 0.000 0.996 133 T CB 1.481 70.217 68.868 -0.220 0.000 0.927 133 T HN 0.593 nan 8.240 nan 0.000 0.456 134 H N 0.990 120.084 119.070 0.039 0.000 2.824 134 H HA 0.662 5.213 4.556 -0.008 0.000 0.345 134 H C 0.695 176.107 175.328 0.141 0.000 1.252 134 H CA -1.242 54.854 56.048 0.080 0.000 1.246 134 H CB 0.991 30.786 29.762 0.054 0.000 1.908 134 H HN 0.902 nan 8.280 nan 0.000 0.601 135 A N 0.114 123.128 122.820 0.324 0.000 2.783 135 A HA -0.277 4.038 4.320 -0.008 0.000 0.292 135 A C -0.203 177.549 177.584 0.280 0.000 1.495 135 A CA 0.805 52.994 52.037 0.253 0.000 0.787 135 A CB -2.668 16.447 19.000 0.190 0.000 1.017 135 A HN 0.537 nan 8.150 nan 0.000 0.516 136 F N 1.703 121.727 119.950 0.123 0.000 2.566 136 F HA 0.533 5.055 4.527 -0.009 0.000 0.349 136 F C 0.846 176.699 175.800 0.087 0.000 1.245 136 F CA 0.322 58.374 58.000 0.086 0.000 1.169 136 F CB -0.284 38.745 39.000 0.048 0.000 1.470 136 F HN 0.661 nan 8.300 nan 0.000 0.634 137 R N 2.490 122.924 120.500 -0.110 0.000 2.741 137 R HA 0.414 4.749 4.340 -0.008 0.000 0.274 137 R C -1.571 174.702 176.300 -0.045 0.000 1.029 137 R CA -0.820 55.234 56.100 -0.076 0.000 0.880 137 R CB 0.763 31.154 30.300 0.151 0.000 1.264 137 R HN 0.201 nan 8.270 nan 0.000 0.465 138 D N -0.116 120.292 120.400 0.013 0.000 2.897 138 D HA -0.063 4.572 4.640 -0.008 0.000 0.250 138 D C -2.432 173.852 176.300 -0.026 0.000 1.086 138 D CA 0.471 54.492 54.000 0.035 0.000 0.799 138 D CB -0.867 39.962 40.800 0.049 0.000 1.043 138 D HN 0.502 nan 8.370 nan 0.000 0.427 139 P HA 0.075 nan 4.420 nan 0.000 0.276 139 P C 0.014 177.281 177.300 -0.055 0.000 1.264 139 P CA 0.048 63.061 63.100 -0.146 0.000 0.769 139 P CB 0.845 32.373 31.700 -0.285 0.000 0.840 140 K N 3.785 124.178 120.400 -0.013 0.000 2.293 140 K HA 0.357 4.672 4.320 -0.008 0.000 0.267 140 K C -0.946 175.705 176.600 0.085 0.000 1.010 140 K CA -0.794 55.522 56.287 0.049 0.000 0.875 140 K CB 1.230 33.776 32.500 0.077 0.000 1.106 140 K HN 0.201 nan 8.250 nan 0.000 0.450 141 V N 4.255 124.235 119.914 0.109 0.000 2.459 141 V HA 0.436 4.551 4.120 -0.008 0.000 0.295 141 V C 0.158 176.468 176.094 0.360 0.000 1.029 141 V CA -0.859 61.562 62.300 0.202 0.000 0.874 141 V CB 1.637 33.523 31.823 0.105 0.000 0.985 141 V HN 0.728 nan 8.190 nan 0.000 0.438 142 N N 3.026 122.009 118.700 0.472 0.000 3.278 142 N HA 0.517 5.253 4.740 -0.008 0.000 0.307 142 N C -1.245 174.558 175.510 0.487 0.000 1.551 142 N CA -0.844 52.563 53.050 0.595 0.000 0.794 142 N CB 1.931 40.663 38.487 0.408 0.000 1.770 142 N HN 0.386 nan 8.380 nan 0.000 0.612 143 R N 0.302 120.974 120.500 0.287 0.000 2.460 143 R HA 0.596 4.932 4.340 -0.008 0.000 0.303 143 R C -0.975 175.331 176.300 0.010 0.000 0.968 143 R CA -0.493 55.610 56.100 0.005 0.000 0.889 143 R CB 0.802 31.016 30.300 -0.143 0.000 1.123 143 R HN 0.539 nan 8.270 nan 0.000 0.455 144 S N 1.632 117.316 115.700 -0.028 0.000 2.548 144 S HA 0.224 4.689 4.470 -0.008 0.000 0.278 144 S C -0.960 173.618 174.600 -0.037 0.000 1.150 144 S CA -0.637 57.556 58.200 -0.012 0.000 0.907 144 S CB 0.518 63.740 63.200 0.036 0.000 1.108 144 S HN 0.716 nan 8.310 nan 0.000 0.459 145 N N 2.124 120.801 118.700 -0.038 0.000 2.735 145 N HA -0.174 4.561 4.740 -0.008 0.000 0.248 145 N C 0.668 176.138 175.510 -0.068 0.000 1.083 145 N CA 1.615 54.641 53.050 -0.039 0.000 0.703 145 N CB -1.657 36.820 38.487 -0.017 0.000 1.005 145 N HN 1.680 nan 8.380 nan 0.000 0.550 146 G N -0.412 108.324 108.800 -0.105 0.000 2.179 146 G HA2 -0.328 3.627 3.960 -0.008 0.000 0.257 146 G HA3 -0.328 3.627 3.960 -0.008 0.000 0.257 146 G C -0.087 174.694 174.900 -0.197 0.000 1.010 146 G CA 1.232 46.246 45.100 -0.144 0.000 0.736 146 G HN 0.990 nan 8.290 nan 0.000 0.513 147 E N -1.449 118.617 120.200 -0.223 0.000 2.446 147 E HA 0.587 4.932 4.350 -0.008 0.000 0.276 147 E C -0.864 175.557 176.600 -0.299 0.000 0.969 147 E CA -1.720 54.537 56.400 -0.240 0.000 0.800 147 E CB 0.947 30.600 29.700 -0.078 0.000 1.341 147 E HN 0.204 nan 8.360 nan 0.000 0.460 148 W N 1.522 122.788 121.300 -0.056 0.000 2.315 148 W HA 0.381 5.036 4.660 -0.008 0.000 0.316 148 W C 0.340 176.945 176.519 0.144 0.000 1.211 148 W CA -0.557 56.797 57.345 0.014 0.000 1.201 148 W CB 1.072 30.457 29.460 -0.125 0.000 1.184 148 W HN 0.430 nan 8.180 nan 0.000 0.544 149 R N 3.137 123.923 120.500 0.476 0.000 2.740 149 R HA 0.828 5.163 4.340 -0.008 0.000 0.282 149 R C -1.078 175.494 176.300 0.453 0.000 0.969 149 R CA -1.096 55.278 56.100 0.457 0.000 0.918 149 R CB 2.167 32.633 30.300 0.277 0.000 1.175 149 R HN 0.621 nan 8.270 nan 0.000 0.464 150 M N 3.217 123.046 119.600 0.382 0.000 2.321 150 M HA 0.333 4.808 4.480 -0.008 0.000 0.315 150 M C -1.217 175.173 176.300 0.149 0.000 1.052 150 M CA -1.017 54.355 55.300 0.121 0.000 0.936 150 M CB 2.182 34.587 32.600 -0.324 0.000 1.639 150 M HN 0.695 nan 8.290 nan 0.000 0.433 151 V N 3.796 123.774 119.914 0.106 0.000 2.483 151 V HA 0.693 4.808 4.120 -0.008 0.000 0.295 151 V C -1.024 175.108 176.094 0.062 0.000 1.035 151 V CA -0.656 61.715 62.300 0.118 0.000 0.896 151 V CB 1.490 33.382 31.823 0.115 0.000 0.986 151 V HN 0.926 nan 8.190 nan 0.000 0.447 152 L N 3.881 125.160 121.223 0.093 0.000 2.362 152 L HA 0.816 5.152 4.340 -0.008 0.000 0.271 152 L C 0.877 177.801 176.870 0.090 0.000 1.002 152 L CA -0.507 54.344 54.840 0.019 0.000 0.818 152 L CB 2.154 44.163 42.059 -0.083 0.000 1.298 152 L HN 0.952 nan 8.230 nan 0.000 0.420 153 G N 0.919 109.761 108.800 0.069 0.000 2.503 153 G HA2 0.541 4.496 3.960 -0.008 0.000 0.257 153 G HA3 0.541 4.496 3.960 -0.008 0.000 0.257 153 G C -0.451 174.545 174.900 0.160 0.000 1.214 153 G CA 0.151 45.320 45.100 0.115 0.000 0.839 153 G HN 0.676 nan 8.290 nan 0.000 0.559 154 S N -0.661 115.144 115.700 0.175 0.000 2.636 154 S HA 0.791 5.256 4.470 -0.008 0.000 0.266 154 S C -0.553 174.144 174.600 0.162 0.000 1.147 154 S CA -0.310 58.014 58.200 0.206 0.000 0.815 154 S CB 1.484 64.834 63.200 0.251 0.000 1.119 154 S HN 1.719 nan 8.310 nan 0.000 0.470 155 G N 0.047 108.948 108.800 0.169 0.000 2.638 155 G HA2 0.635 4.590 3.960 -0.008 0.000 0.302 155 G HA3 0.635 4.590 3.960 -0.008 0.000 0.302 155 G C -1.718 173.227 174.900 0.076 0.000 1.365 155 G CA -0.841 44.349 45.100 0.150 0.000 0.987 155 G HN 0.801 nan 8.290 nan 0.000 0.495 156 K N 1.752 122.173 120.400 0.035 0.000 2.307 156 K HA 0.421 4.736 4.320 -0.008 0.000 0.263 156 K C -0.445 176.148 176.600 -0.011 0.000 0.973 156 K CA -0.490 55.776 56.287 -0.035 0.000 0.846 156 K CB 0.830 33.316 32.500 -0.023 0.000 1.100 156 K HN 0.402 nan 8.250 nan 0.000 0.438 157 D N 3.759 124.123 120.400 -0.061 0.000 2.811 157 D HA -0.166 4.469 4.640 -0.008 0.000 0.231 157 D C -0.726 175.630 176.300 0.093 0.000 1.157 157 D CA 1.249 55.250 54.000 0.002 0.000 0.716 157 D CB -0.620 40.174 40.800 -0.010 0.000 1.077 157 D HN 0.865 nan 8.370 nan 0.000 0.428 158 E N -1.953 118.385 120.200 0.231 0.000 2.328 158 E HA -0.280 4.065 4.350 -0.008 0.000 0.233 158 E C 1.042 177.692 176.600 0.083 0.000 1.219 158 E CA 1.647 58.157 56.400 0.183 0.000 0.717 158 E CB -0.874 28.899 29.700 0.122 0.000 1.210 158 E HN 0.665 nan 8.360 nan 0.000 0.381 159 K N -0.580 119.862 120.400 0.070 0.000 2.868 159 K HA 0.378 4.693 4.320 -0.008 0.000 0.197 159 K C 0.375 176.992 176.600 0.028 0.000 1.543 159 K CA 0.281 56.590 56.287 0.037 0.000 1.212 159 K CB 0.944 33.458 32.500 0.022 0.000 1.840 159 K HN 0.123 nan 8.250 nan 0.000 0.571 160 I N 0.957 121.543 120.570 0.027 0.000 2.619 160 I HA 0.482 4.647 4.170 -0.008 0.000 0.292 160 I C -0.812 175.317 176.117 0.019 0.000 1.100 160 I CA -1.045 60.260 61.300 0.008 0.000 1.043 160 I CB 1.965 39.953 38.000 -0.021 0.000 1.239 160 I HN 0.223 nan 8.210 nan 0.000 0.420 161 G N 6.809 115.620 108.800 0.018 0.000 2.403 161 G HA2 0.486 4.441 3.960 -0.008 0.000 0.259 161 G HA3 0.486 4.441 3.960 -0.008 0.000 0.259 161 G C -0.684 174.211 174.900 -0.008 0.000 1.244 161 G CA -0.463 44.659 45.100 0.037 0.000 0.849 161 G HN 0.586 nan 8.290 nan 0.000 0.532 162 R N 1.113 121.634 120.500 0.034 0.000 2.673 162 R HA 0.426 4.761 4.340 -0.008 0.000 0.281 162 R C -1.397 174.961 176.300 0.097 0.000 0.991 162 R CA -0.809 55.313 56.100 0.036 0.000 0.896 162 R CB 2.600 32.931 30.300 0.051 0.000 1.201 162 R HN 0.339 nan 8.270 nan 0.000 0.457 163 V N 4.575 124.563 119.914 0.122 0.000 2.370 163 V HA 0.405 4.520 4.120 -0.008 0.000 0.283 163 V C 0.184 176.381 176.094 0.171 0.000 1.023 163 V CA -0.664 61.725 62.300 0.148 0.000 0.857 163 V CB 1.449 33.354 31.823 0.137 0.000 0.985 163 V HN 0.476 nan 8.190 nan 0.000 0.443 164 L N 5.353 126.708 121.223 0.221 0.000 2.343 164 L HA 0.629 4.964 4.340 -0.008 0.000 0.275 164 L C -0.566 176.456 176.870 0.254 0.000 1.056 164 L CA -0.695 54.316 54.840 0.285 0.000 0.804 164 L CB 1.605 43.951 42.059 0.478 0.000 1.203 164 L HN 0.448 nan 8.230 nan 0.000 0.440 165 L N 2.500 123.807 121.223 0.140 0.000 2.333 165 L HA 0.526 4.861 4.340 -0.008 0.000 0.280 165 L C -1.318 175.594 176.870 0.070 0.000 1.004 165 L CA 0.047 54.965 54.840 0.131 0.000 0.820 165 L CB 1.223 43.312 42.059 0.049 0.000 1.247 165 L HN 0.289 nan 8.230 nan 0.000 0.416 166 Y N 1.796 122.224 120.300 0.212 0.000 2.524 166 Y HA 0.747 5.292 4.550 -0.008 0.000 0.344 166 Y C 0.401 176.566 175.900 0.442 0.000 1.012 166 Y CA -0.595 57.704 58.100 0.330 0.000 1.068 166 Y CB 2.437 41.104 38.460 0.346 0.000 1.249 166 Y HN 0.669 nan 8.280 nan 0.000 0.468 167 T N -1.484 113.418 114.554 0.579 0.000 2.924 167 T HA 0.767 5.112 4.350 -0.008 0.000 0.291 167 T C -0.734 174.090 174.700 0.207 0.000 1.045 167 T CA -0.938 61.406 62.100 0.407 0.000 1.015 167 T CB 1.872 70.858 68.868 0.197 0.000 1.103 167 T HN 0.550 nan 8.240 nan 0.000 0.496 168 S N -0.558 115.066 115.700 -0.128 0.000 2.535 168 S HA 0.379 4.845 4.470 -0.008 0.000 0.272 168 S C -0.700 173.786 174.600 -0.191 0.000 1.149 168 S CA -0.688 57.227 58.200 -0.476 0.000 0.888 168 S CB 1.622 63.829 63.200 -1.655 0.000 1.110 168 S HN 0.718 nan 8.310 nan 0.000 0.463 169 D N 1.753 122.070 120.400 -0.139 0.000 2.350 169 D HA 0.102 4.737 4.640 -0.008 0.000 0.213 169 D C 0.466 176.766 176.300 -0.000 0.000 1.031 169 D CA 0.532 54.506 54.000 -0.043 0.000 0.861 169 D CB 0.331 41.114 40.800 -0.029 0.000 0.926 169 D HN 0.758 nan 8.370 nan 0.000 0.520 170 D N -0.721 119.596 120.400 -0.139 0.000 2.497 170 D HA -0.002 4.633 4.640 -0.008 0.000 0.256 170 D C 1.255 177.059 176.300 -0.826 0.000 1.273 170 D CA -0.404 53.449 54.000 -0.245 0.000 0.812 170 D CB 0.141 40.902 40.800 -0.065 0.000 1.190 170 D HN -0.080 nan 8.370 nan 0.000 0.524 171 L N -1.228 119.353 121.223 -1.070 0.000 4.982 171 L HA -0.269 4.067 4.340 -0.008 0.000 0.402 171 L C 0.138 176.307 176.870 -1.169 0.000 0.863 171 L CA 1.340 55.344 54.840 -1.393 0.000 1.876 171 L CB -1.479 39.531 42.059 -1.749 0.000 1.554 171 L HN 0.167 nan 8.230 nan 0.000 0.603 172 F N -1.386 118.075 119.950 -0.815 0.000 2.653 172 F HA 0.353 4.878 4.527 -0.005 0.000 0.288 172 F C 1.155 176.405 175.800 -0.917 0.000 1.121 172 F CA -0.036 57.416 58.000 -0.914 0.000 1.384 172 F CB 0.136 38.392 39.000 -1.241 0.000 1.115 172 F HN 0.104 nan 8.300 nan 0.000 0.599 173 H N -1.395 117.565 119.070 -0.184 0.000 2.658 173 H HA 0.266 4.817 4.556 -0.008 0.000 0.337 173 H C -1.502 173.692 175.328 -0.223 0.000 1.009 173 H CA -1.203 54.826 56.048 -0.031 0.000 1.231 173 H CB 0.511 30.301 29.762 0.047 0.000 1.508 173 H HN 0.007 nan 8.280 nan 0.000 0.517 174 W N 1.922 123.341 121.300 0.199 0.000 2.666 174 W HA 0.440 5.095 4.660 -0.010 0.000 0.334 174 W C 0.178 176.886 176.519 0.314 0.000 1.051 174 W CA -0.811 56.667 57.345 0.222 0.000 1.224 174 W CB 1.968 31.527 29.460 0.164 0.000 1.405 174 W HN 0.339 nan 8.180 nan 0.000 0.513 175 K N 2.743 123.461 120.400 0.530 0.000 2.274 175 K HA 0.259 4.574 4.320 -0.008 0.000 0.262 175 K C -1.172 175.644 176.600 0.361 0.000 0.961 175 K CA -0.884 55.631 56.287 0.380 0.000 0.833 175 K CB 0.989 33.614 32.500 0.210 0.000 1.102 175 K HN 0.507 nan 8.250 nan 0.000 0.436 176 Y N 3.489 123.829 120.300 0.068 0.000 2.442 176 Y HA 0.026 4.571 4.550 -0.008 0.000 0.330 176 Y C 0.259 176.048 175.900 -0.184 0.000 1.129 176 Y CA 0.465 58.338 58.100 -0.377 0.000 1.365 176 Y CB 0.953 39.216 38.460 -0.328 0.000 1.233 176 Y HN 0.701 nan 8.280 nan 0.000 0.529 177 E N 4.110 123.851 120.200 -0.766 0.000 2.562 177 E HA 0.290 4.635 4.350 -0.008 0.000 0.214 177 E C 0.706 176.894 176.600 -0.686 0.000 0.979 177 E CA 0.534 56.619 56.400 -0.526 0.000 1.002 177 E CB 0.333 29.905 29.700 -0.214 0.000 1.048 177 E HN 0.934 nan 8.360 nan 0.000 0.488 178 G N 1.394 109.368 108.800 -1.377 0.000 2.592 178 G HA2 -0.026 3.930 3.960 -0.008 0.000 0.684 178 G HA3 -0.026 3.930 3.960 -0.008 0.000 0.684 178 G C -0.575 174.153 174.900 -0.287 0.000 1.291 178 G CA -0.568 44.069 45.100 -0.771 0.000 0.891 178 G HN 0.293 nan 8.290 nan 0.000 0.544 179 A N -0.197 122.600 122.820 -0.038 0.000 2.347 179 A HA 0.624 4.940 4.320 -0.008 0.000 0.287 179 A C 1.639 179.240 177.584 0.029 0.000 1.199 179 A CA 0.250 52.316 52.037 0.049 0.000 0.851 179 A CB -0.195 18.848 19.000 0.071 0.000 1.118 179 A HN 1.945 nan 8.150 nan 0.000 0.525 180 I N 0.194 120.804 120.570 0.068 0.000 3.059 180 I HA 0.435 4.600 4.170 -0.008 0.000 0.270 180 I C 0.086 176.318 176.117 0.192 0.000 1.238 180 I CA 0.456 61.814 61.300 0.097 0.000 1.478 180 I CB 0.014 38.072 38.000 0.096 0.000 1.097 180 I HN 0.442 nan 8.210 nan 0.000 0.455 181 F N 2.049 121.987 119.950 -0.020 0.000 2.688 181 F HA 0.481 5.003 4.527 -0.009 0.000 0.308 181 F C -1.607 174.155 175.800 -0.064 0.000 1.117 181 F CA -0.824 57.149 58.000 -0.045 0.000 0.976 181 F CB 1.464 40.419 39.000 -0.075 0.000 1.291 181 F HN 0.247 nan 8.300 nan 0.000 0.439 182 E N 2.727 122.356 120.200 -0.952 0.000 2.393 182 E HA 0.503 4.848 4.350 -0.008 0.000 0.273 182 E C -2.230 173.776 176.600 -0.990 0.000 0.918 182 E CA -1.054 54.922 56.400 -0.707 0.000 0.773 182 E CB 2.790 32.294 29.700 -0.328 0.000 1.275 182 E HN 0.374 nan 8.360 nan 0.000 0.451 183 D N 0.835 120.952 120.400 -0.471 0.000 2.686 183 D HA 0.133 4.768 4.640 -0.008 0.000 0.249 183 D C -0.120 176.129 176.300 -0.084 0.000 1.260 183 D CA -0.392 53.469 54.000 -0.230 0.000 0.910 183 D CB 1.801 42.614 40.800 0.021 0.000 1.323 183 D HN 0.602 nan 8.370 nan 0.000 0.561 184 E N 0.811 120.971 120.200 -0.066 0.000 2.274 184 E HA -0.098 4.247 4.350 -0.008 0.000 0.194 184 E C 1.469 178.075 176.600 0.010 0.000 0.996 184 E CA 1.016 57.398 56.400 -0.029 0.000 0.840 184 E CB 0.366 30.049 29.700 -0.029 0.000 0.772 184 E HN 0.597 nan 8.360 nan 0.000 0.491 185 T N -1.808 112.767 114.554 0.036 0.000 3.007 185 T HA -0.069 4.276 4.350 -0.008 0.000 0.270 185 T C 1.070 175.809 174.700 0.065 0.000 1.107 185 T CA 0.828 62.961 62.100 0.055 0.000 1.118 185 T CB 0.171 69.084 68.868 0.076 0.000 0.889 185 T HN -0.079 nan 8.240 nan 0.000 0.506 186 T N -0.404 114.194 114.554 0.073 0.000 2.916 186 T HA 0.442 4.787 4.350 -0.008 0.000 0.292 186 T C 0.441 175.179 174.700 0.064 0.000 1.055 186 T CA -0.940 61.209 62.100 0.083 0.000 1.009 186 T CB 1.920 70.869 68.868 0.134 0.000 1.118 186 T HN 0.025 nan 8.240 nan 0.000 0.497 187 K N 0.656 121.093 120.400 0.063 0.000 2.186 187 K HA 0.145 4.460 4.320 -0.008 0.000 0.202 187 K C 0.597 177.248 176.600 0.085 0.000 1.052 187 K CA 0.604 56.928 56.287 0.062 0.000 0.965 187 K CB 0.246 32.774 32.500 0.047 0.000 0.746 187 K HN 0.747 nan 8.250 nan 0.000 0.457 188 E N 0.091 120.348 120.200 0.096 0.000 2.408 188 E HA 0.460 4.805 4.350 -0.008 0.000 0.275 188 E C -1.154 175.533 176.600 0.145 0.000 0.935 188 E CA -0.807 55.664 56.400 0.118 0.000 0.775 188 E CB 1.744 31.512 29.700 0.114 0.000 1.277 188 E HN -0.108 nan 8.360 nan 0.000 0.455 189 I N 1.594 122.255 120.570 0.152 0.000 2.465 189 I HA 0.337 4.502 4.170 -0.008 0.000 0.291 189 I C -1.057 175.163 176.117 0.173 0.000 1.014 189 I CA -0.946 60.468 61.300 0.189 0.000 1.093 189 I CB 1.833 39.916 38.000 0.138 0.000 1.267 189 I HN 0.498 nan 8.210 nan 0.000 0.431 190 D N 4.000 124.512 120.400 0.186 0.000 2.228 190 D HA 0.305 4.940 4.640 -0.008 0.000 0.247 190 D C -0.064 176.284 176.300 0.081 0.000 0.995 190 D CA -0.182 53.892 54.000 0.123 0.000 0.903 190 D CB 1.777 42.655 40.800 0.129 0.000 1.205 190 D HN 0.648 nan 8.370 nan 0.000 0.459 191 C N 1.557 120.884 119.300 0.045 0.000 3.727 191 C HA -0.107 4.348 4.460 -0.008 0.000 0.293 191 C C -2.048 172.975 174.990 0.055 0.000 1.339 191 C CA -1.191 57.834 59.018 0.011 0.000 2.150 191 C CB -2.653 25.038 27.740 -0.083 0.000 1.383 191 C HN 0.440 nan 8.230 nan 0.000 0.614 192 P HA 0.470 nan 4.420 nan 0.000 0.274 192 P C -0.384 176.976 177.300 0.099 0.000 1.237 192 P CA 0.731 63.908 63.100 0.128 0.000 0.793 192 P CB 0.899 32.668 31.700 0.115 0.000 0.977 193 D N 1.293 121.760 120.400 0.112 0.000 2.738 193 D HA 0.272 4.907 4.640 -0.008 0.000 0.218 193 D C -1.764 174.600 176.300 0.106 0.000 1.345 193 D CA -0.412 53.650 54.000 0.105 0.000 0.943 193 D CB 0.830 41.687 40.800 0.095 0.000 1.514 193 D HN 0.054 nan 8.370 nan 0.000 0.585 194 L N 5.269 126.557 121.223 0.108 0.000 2.262 194 L HA 0.633 4.968 4.340 -0.008 0.000 0.288 194 L C -0.681 176.249 176.870 0.101 0.000 1.035 194 L CA -0.468 54.429 54.840 0.096 0.000 0.820 194 L CB 0.986 43.103 42.059 0.096 0.000 1.204 194 L HN 0.280 nan 8.230 nan 0.000 0.424 195 V N 2.651 122.614 119.914 0.083 0.000 3.155 195 V HA 0.732 4.847 4.120 -0.008 0.000 0.313 195 V C -0.681 175.445 176.094 0.053 0.000 1.162 195 V CA -1.054 61.291 62.300 0.074 0.000 1.048 195 V CB 2.018 33.885 31.823 0.074 0.000 1.092 195 V HN 0.798 nan 8.190 nan 0.000 0.447 196 R N 0.783 121.308 120.500 0.042 0.000 2.532 196 R HA 0.749 5.084 4.340 -0.008 0.000 0.297 196 R C -1.808 174.505 176.300 0.022 0.000 0.984 196 R CA -0.655 55.463 56.100 0.030 0.000 0.884 196 R CB 1.752 32.069 30.300 0.027 0.000 1.182 196 R HN 0.894 nan 8.270 nan 0.000 0.442 197 I N 4.623 125.203 120.570 0.016 0.000 2.418 197 I HA 0.364 4.529 4.170 -0.008 0.000 0.287 197 I C 0.930 177.055 176.117 0.014 0.000 1.008 197 I CA -0.269 61.040 61.300 0.014 0.000 1.104 197 I CB 1.818 39.822 38.000 0.007 0.000 1.264 197 I HN 1.001 nan 8.210 nan 0.000 0.438 198 G N 5.777 114.586 108.800 0.016 0.000 2.591 198 G HA2 -0.303 3.652 3.960 -0.008 0.000 0.298 198 G HA3 -0.303 3.652 3.960 -0.008 0.000 0.298 198 G C 0.414 175.323 174.900 0.014 0.000 1.195 198 G CA 0.252 45.361 45.100 0.015 0.000 0.989 198 G HN 0.594 nan 8.290 nan 0.000 0.551 199 E N 1.538 121.747 120.200 0.016 0.000 2.499 199 E HA 0.307 4.652 4.350 -0.008 0.000 0.199 199 E C 0.205 176.818 176.600 0.021 0.000 1.016 199 E CA 0.143 56.553 56.400 0.017 0.000 0.933 199 E CB 0.395 30.105 29.700 0.016 0.000 1.050 199 E HN 0.345 nan 8.360 nan 0.000 0.462 200 K N 1.141 121.554 120.400 0.022 0.000 2.292 200 K HA 0.287 4.603 4.320 -0.008 0.000 0.257 200 K C -0.703 175.916 176.600 0.030 0.000 0.940 200 K CA -0.590 55.714 56.287 0.028 0.000 0.811 200 K CB 1.746 34.261 32.500 0.025 0.000 1.120 200 K HN -0.028 nan 8.250 nan 0.000 0.428 201 D N 3.127 123.550 120.400 0.038 0.000 2.308 201 D HA 0.295 4.930 4.640 -0.008 0.000 0.251 201 D C 0.006 176.335 176.300 0.049 0.000 1.127 201 D CA -0.029 53.996 54.000 0.042 0.000 0.876 201 D CB 1.251 42.077 40.800 0.044 0.000 1.176 201 D HN 0.316 nan 8.370 nan 0.000 0.446 202 I N 2.443 123.042 120.570 0.048 0.000 2.447 202 I HA 0.143 4.308 4.170 -0.008 0.000 0.287 202 I C -0.713 175.443 176.117 0.065 0.000 1.023 202 I CA -0.900 60.438 61.300 0.063 0.000 1.083 202 I CB 2.022 40.041 38.000 0.031 0.000 1.245 202 I HN 0.048 nan 8.210 nan 0.000 0.434 203 L N 8.434 129.692 121.223 0.058 0.000 2.262 203 L HA 0.568 4.903 4.340 -0.008 0.000 0.288 203 L C -0.565 176.397 176.870 0.155 0.000 1.035 203 L CA 0.014 54.884 54.840 0.050 0.000 0.820 203 L CB 0.585 42.575 42.059 -0.115 0.000 1.204 203 L HN 0.394 nan 8.230 nan 0.000 0.424 204 I N 6.471 127.135 120.570 0.157 0.000 2.396 204 I HA 0.403 4.568 4.170 -0.008 0.000 0.292 204 I C -0.591 175.657 176.117 0.218 0.000 0.999 204 I CA -0.393 60.994 61.300 0.145 0.000 1.310 204 I CB 0.766 38.829 38.000 0.105 0.000 1.404 204 I HN 0.685 nan 8.210 nan 0.000 0.496 205 Y N 2.102 122.422 120.300 0.033 0.000 2.689 205 Y HA 0.692 5.237 4.550 -0.008 0.000 0.333 205 Y C -1.150 174.766 175.900 0.026 0.000 1.208 205 Y CA -1.127 56.988 58.100 0.025 0.000 1.055 205 Y CB 1.015 39.505 38.460 0.049 0.000 1.304 205 Y HN 0.338 nan 8.280 nan 0.000 0.455 206 S N 1.454 117.233 115.700 0.131 0.000 2.513 206 S HA 0.720 5.185 4.470 -0.008 0.000 0.299 206 S C -1.064 173.695 174.600 0.266 0.000 1.087 206 S CA -0.744 57.468 58.200 0.020 0.000 1.012 206 S CB 1.203 64.162 63.200 -0.401 0.000 1.044 206 S HN 0.546 nan 8.310 nan 0.000 0.485 207 I N 2.165 122.942 120.570 0.345 0.000 2.418 207 I HA 0.225 4.390 4.170 -0.008 0.000 0.287 207 I C 0.902 177.257 176.117 0.396 0.000 1.008 207 I CA -0.409 61.098 61.300 0.345 0.000 1.104 207 I CB 2.008 40.163 38.000 0.259 0.000 1.264 207 I HN 0.614 nan 8.210 nan 0.000 0.438 208 T N 1.837 116.576 114.554 0.307 0.000 2.821 208 T HA -0.135 4.210 4.350 -0.008 0.000 0.267 208 T C 1.955 176.675 174.700 0.033 0.000 1.046 208 T CA 1.799 63.986 62.100 0.144 0.000 1.139 208 T CB -0.036 68.867 68.868 0.058 0.000 0.871 208 T HN 0.782 nan 8.240 nan 0.000 0.454 209 S N 2.022 117.758 115.700 0.061 0.000 2.383 209 S HA -0.124 4.341 4.470 -0.008 0.000 0.227 209 S C 2.132 176.753 174.600 0.036 0.000 1.026 209 S CA 1.542 59.761 58.200 0.032 0.000 0.981 209 S CB -0.892 62.332 63.200 0.039 0.000 0.818 209 S HN 0.662 nan 8.310 nan 0.000 0.472 210 T N -1.889 112.704 114.554 0.066 0.000 3.054 210 T HA 0.287 4.632 4.350 -0.008 0.000 0.255 210 T C 0.513 175.253 174.700 0.066 0.000 1.035 210 T CA -0.151 61.987 62.100 0.063 0.000 0.941 210 T CB -0.662 68.251 68.868 0.076 0.000 1.026 210 T HN 0.396 nan 8.240 nan 0.000 0.533 211 N N 1.475 120.211 118.700 0.059 0.000 2.714 211 N HA -0.137 4.598 4.740 -0.008 0.000 0.253 211 N C -1.137 174.512 175.510 0.232 0.000 1.024 211 N CA 0.685 53.750 53.050 0.024 0.000 0.726 211 N CB -1.002 37.428 38.487 -0.095 0.000 0.908 211 N HN 0.533 nan 8.380 nan 0.000 0.542 212 S N -0.321 115.558 115.700 0.299 0.000 2.532 212 S HA 0.589 5.054 4.470 -0.008 0.000 0.301 212 S C 0.165 174.884 174.600 0.199 0.000 1.083 212 S CA -0.704 57.625 58.200 0.215 0.000 1.025 212 S CB 3.114 66.379 63.200 0.109 0.000 1.056 212 S HN 0.080 nan 8.310 nan 0.000 0.494 213 V N 3.455 123.453 119.914 0.139 0.000 2.347 213 V HA 0.439 4.554 4.120 -0.008 0.000 0.280 213 V C -0.630 175.422 176.094 -0.070 0.000 1.021 213 V CA -0.525 61.796 62.300 0.034 0.000 0.847 213 V CB 0.664 32.595 31.823 0.180 0.000 0.990 213 V HN 0.627 nan 8.190 nan 0.000 0.444 214 L N 5.361 126.391 121.223 -0.322 0.000 2.331 214 L HA 0.753 5.088 4.340 -0.008 0.000 0.268 214 L C -0.408 176.268 176.870 -0.323 0.000 1.015 214 L CA -0.336 54.252 54.840 -0.420 0.000 0.807 214 L CB 1.442 43.090 42.059 -0.686 0.000 1.293 214 L HN 0.677 nan 8.230 nan 0.000 0.451 215 F N -2.004 117.800 119.950 -0.245 0.000 2.588 215 F HA 0.837 5.359 4.527 -0.008 0.000 0.310 215 F C -0.660 175.121 175.800 -0.032 0.000 1.082 215 F CA -0.853 57.074 58.000 -0.122 0.000 0.929 215 F CB 1.837 40.792 39.000 -0.075 0.000 1.254 215 F HN 0.223 nan 8.300 nan 0.000 0.455 216 S N 4.413 120.188 115.700 0.125 0.000 2.659 216 S HA 0.576 5.041 4.470 -0.008 0.000 0.312 216 S C -0.967 173.726 174.600 0.154 0.000 1.114 216 S CA -0.624 57.600 58.200 0.040 0.000 1.063 216 S CB 1.261 64.364 63.200 -0.162 0.000 0.996 216 S HN 0.857 nan 8.310 nan 0.000 0.478 217 M N 3.963 123.699 119.600 0.227 0.000 2.364 217 M HA 0.747 5.222 4.480 -0.008 0.000 0.334 217 M C 0.147 176.520 176.300 0.121 0.000 1.107 217 M CA 0.095 55.507 55.300 0.187 0.000 0.988 217 M CB 1.057 33.800 32.600 0.238 0.000 1.673 217 M HN 0.822 nan 8.290 nan 0.000 0.441 218 G N 3.039 111.891 108.800 0.087 0.000 2.623 218 G HA2 0.281 4.236 3.960 -0.008 0.000 0.085 218 G HA3 0.281 4.236 3.960 -0.008 0.000 0.085 218 G C -1.780 173.155 174.900 0.058 0.000 1.116 218 G CA -0.506 44.638 45.100 0.073 0.000 1.200 218 G HN 0.527 nan 8.290 nan 0.000 0.556 219 E N 0.262 120.496 120.200 0.056 0.000 2.263 219 E HA 0.395 4.740 4.350 -0.008 0.000 0.268 219 E C -1.192 175.438 176.600 0.049 0.000 0.884 219 E CA -0.516 55.912 56.400 0.047 0.000 0.766 219 E CB 2.680 32.404 29.700 0.040 0.000 1.196 219 E HN 0.394 nan 8.360 nan 0.000 0.416 220 L N 3.169 124.420 121.223 0.046 0.000 2.369 220 L HA 0.222 4.557 4.340 -0.008 0.000 0.279 220 L C -0.195 176.697 176.870 0.036 0.000 1.108 220 L CA 0.444 55.312 54.840 0.046 0.000 0.852 220 L CB 0.163 42.249 42.059 0.045 0.000 1.169 220 L HN 0.208 nan 8.230 nan 0.000 0.452 221 K N 4.707 125.128 120.400 0.035 0.000 2.507 221 K HA 0.258 4.573 4.320 -0.008 0.000 0.251 221 K C -0.634 175.979 176.600 0.021 0.000 0.943 221 K CA -0.765 55.538 56.287 0.026 0.000 0.794 221 K CB 1.920 34.436 32.500 0.026 0.000 1.188 221 K HN 0.488 nan 8.250 nan 0.000 0.428 222 E N 0.882 121.090 120.200 0.013 0.000 2.297 222 E HA -0.257 4.088 4.350 -0.008 0.000 0.228 222 E C 0.329 176.929 176.600 -0.000 0.000 1.213 222 E CA 0.676 57.079 56.400 0.005 0.000 0.712 222 E CB -1.418 28.285 29.700 0.006 0.000 1.202 222 E HN 1.172 nan 8.360 nan 0.000 0.376 223 G N 0.123 108.923 108.800 -0.001 0.000 2.179 223 G HA2 -0.328 3.627 3.960 -0.008 0.000 0.257 223 G HA3 -0.328 3.627 3.960 -0.008 0.000 0.257 223 G C -0.078 174.825 174.900 0.005 0.000 1.010 223 G CA 0.914 46.006 45.100 -0.012 0.000 0.736 223 G HN 0.153 nan 8.290 nan 0.000 0.513 224 K N -0.878 119.538 120.400 0.028 0.000 2.525 224 K HA 0.460 4.775 4.320 -0.008 0.000 0.254 224 K C -0.891 175.755 176.600 0.076 0.000 0.934 224 K CA -1.107 55.212 56.287 0.053 0.000 0.802 224 K CB 2.096 34.619 32.500 0.040 0.000 1.295 224 K HN 0.228 nan 8.250 nan 0.000 0.433 225 L N 3.511 124.807 121.223 0.121 0.000 2.325 225 L HA 0.241 4.576 4.340 -0.008 0.000 0.284 225 L C -0.572 176.381 176.870 0.138 0.000 1.089 225 L CA 0.014 54.930 54.840 0.127 0.000 0.836 225 L CB -0.078 42.068 42.059 0.144 0.000 1.184 225 L HN 0.324 nan 8.230 nan 0.000 0.444 226 N N 4.633 123.391 118.700 0.096 0.000 2.402 226 N HA 0.111 4.846 4.740 -0.008 0.000 0.259 226 N C -0.710 174.858 175.510 0.097 0.000 1.167 226 N CA -0.140 52.963 53.050 0.088 0.000 0.949 226 N CB 0.856 39.381 38.487 0.063 0.000 1.212 226 N HN 0.344 nan 8.380 nan 0.000 0.493 227 V N 2.514 122.501 119.914 0.122 0.000 2.470 227 V HA 0.030 4.146 4.120 -0.008 0.000 0.276 227 V C 1.343 177.493 176.094 0.092 0.000 1.040 227 V CA 0.158 62.532 62.300 0.123 0.000 1.008 227 V CB 0.869 32.795 31.823 0.170 0.000 0.990 227 V HN 0.612 nan 8.190 nan 0.000 0.477 228 E N 2.981 123.234 120.200 0.087 0.000 2.244 228 E HA 0.196 4.541 4.350 -0.008 0.000 0.196 228 E C 0.073 176.720 176.600 0.079 0.000 0.939 228 E CA 0.418 56.863 56.400 0.076 0.000 0.884 228 E CB 0.506 30.249 29.700 0.071 0.000 0.850 228 E HN 0.586 nan 8.360 nan 0.000 0.481 229 K N 0.394 120.853 120.400 0.098 0.000 2.527 229 K HA 0.523 4.838 4.320 -0.008 0.000 0.260 229 K C -0.920 175.703 176.600 0.040 0.000 0.937 229 K CA -0.600 55.747 56.287 0.100 0.000 0.826 229 K CB 2.980 35.581 32.500 0.168 0.000 1.359 229 K HN -0.156 nan 8.250 nan 0.000 0.434 230 R N -0.036 120.396 120.500 -0.113 0.000 2.740 230 R HA 0.717 5.052 4.340 -0.008 0.000 0.273 230 R C -0.791 175.120 176.300 -0.649 0.000 0.998 230 R CA -0.679 55.163 56.100 -0.430 0.000 0.900 230 R CB 2.380 32.575 30.300 -0.174 0.000 1.223 230 R HN 0.899 nan 8.270 nan 0.000 0.466 231 G N 1.244 109.347 108.800 -1.163 0.000 2.341 231 G HA2 0.297 4.252 3.960 -0.008 0.000 0.299 231 G HA3 0.297 4.252 3.960 -0.008 0.000 0.299 231 G C -1.941 172.657 174.900 -0.503 0.000 1.274 231 G CA -0.847 43.852 45.100 -0.668 0.000 0.853 231 G HN 0.331 nan 8.290 nan 0.000 0.493 232 L N 0.754 121.900 121.223 -0.129 0.000 2.334 232 L HA 0.474 4.809 4.340 -0.008 0.000 0.275 232 L C 1.337 178.203 176.870 -0.007 0.000 1.036 232 L CA -0.847 53.928 54.840 -0.108 0.000 0.807 232 L CB 1.868 43.795 42.059 -0.221 0.000 1.231 232 L HN 0.432 nan 8.230 nan 0.000 0.438 233 L N 0.629 121.854 121.223 0.004 0.000 2.270 233 L HA 0.112 4.447 4.340 -0.008 0.000 0.210 233 L C 0.269 176.932 176.870 -0.344 0.000 1.104 233 L CA 1.081 55.881 54.840 -0.067 0.000 0.804 233 L CB 0.107 42.200 42.059 0.056 0.000 0.937 233 L HN 0.699 nan 8.230 nan 0.000 0.450 234 D N -2.373 117.770 120.400 -0.428 0.000 2.753 234 D HA 0.146 4.781 4.640 -0.008 0.000 0.224 234 D C -0.454 175.514 176.300 -0.554 0.000 1.213 234 D CA -0.438 53.207 54.000 -0.593 0.000 0.833 234 D CB 1.482 41.826 40.800 -0.759 0.000 1.607 234 D HN 0.026 nan 8.370 nan 0.000 0.463 235 H N 0.474 119.184 119.070 -0.600 0.000 2.652 235 H HA 0.308 4.859 4.556 -0.008 0.000 0.274 235 H C 1.048 176.083 175.328 -0.489 0.000 1.021 235 H CA -0.315 55.310 56.048 -0.705 0.000 1.187 235 H CB 1.386 30.249 29.762 -1.498 0.000 1.505 235 H HN 0.315 nan 8.280 nan 0.000 0.530 236 G N -0.252 108.319 108.800 -0.382 0.000 2.531 236 G HA2 0.107 4.062 3.960 -0.008 0.000 0.281 236 G HA3 0.107 4.062 3.960 -0.008 0.000 0.281 236 G C 1.206 175.914 174.900 -0.319 0.000 1.382 236 G CA 0.127 44.854 45.100 -0.623 0.000 1.045 236 G HN 0.283 nan 8.290 nan 0.000 0.533 237 T N -3.106 111.250 114.554 -0.330 0.000 3.067 237 T HA 0.159 4.505 4.350 -0.008 0.000 0.257 237 T C 0.214 174.908 174.700 -0.011 0.000 1.105 237 T CA 0.810 62.907 62.100 -0.005 0.000 1.104 237 T CB 0.244 69.235 68.868 0.204 0.000 0.925 237 T HN 0.308 nan 8.240 nan 0.000 0.498 238 D N 0.401 120.766 120.400 -0.059 0.000 2.552 238 D HA 0.324 4.959 4.640 -0.008 0.000 0.285 238 D C -1.806 174.519 176.300 0.042 0.000 1.206 238 D CA -0.366 53.605 54.000 -0.047 0.000 0.826 238 D CB 0.644 41.406 40.800 -0.063 0.000 1.179 238 D HN 0.300 nan 8.370 nan 0.000 0.508 239 F N 2.679 122.588 119.950 -0.067 0.000 2.730 239 F HA 0.361 4.883 4.527 -0.008 0.000 0.335 239 F C -2.134 173.755 175.800 0.148 0.000 1.212 239 F CA -0.699 57.301 58.000 0.001 0.000 1.016 239 F CB 1.230 40.201 39.000 -0.048 0.000 1.290 239 F HN 0.004 nan 8.300 nan 0.000 0.495 240 Y N 4.218 124.306 120.300 -0.353 0.000 2.571 240 Y HA 0.571 5.116 4.550 -0.008 0.000 0.341 240 Y C 0.018 175.843 175.900 -0.125 0.000 1.076 240 Y CA -0.711 57.321 58.100 -0.112 0.000 1.029 240 Y CB 2.281 40.811 38.460 0.116 0.000 1.308 240 Y HN 0.949 nan 8.280 nan 0.000 0.461 241 A N 1.998 124.336 122.820 -0.803 0.000 2.739 241 A HA 0.062 4.377 4.320 -0.008 0.000 0.296 241 A C 0.114 177.511 177.584 -0.311 0.000 1.488 241 A CA 0.749 52.479 52.037 -0.512 0.000 0.746 241 A CB -2.082 16.783 19.000 -0.224 0.000 1.047 241 A HN 1.755 nan 8.150 nan 0.000 0.477 242 A N -0.483 122.143 122.820 -0.324 0.000 2.462 242 A HA 0.554 4.869 4.320 -0.008 0.000 0.243 242 A C 0.370 177.902 177.584 -0.086 0.000 1.076 242 A CA 1.068 52.982 52.037 -0.205 0.000 0.773 242 A CB 0.334 19.303 19.000 -0.050 0.000 1.010 242 A HN 1.336 nan 8.150 nan 0.000 0.493 243 Q N 0.237 120.007 119.800 -0.050 0.000 2.421 243 Q HA 0.576 4.911 4.340 -0.008 0.000 0.280 243 Q C -0.551 175.462 176.000 0.021 0.000 1.085 243 Q CA -0.550 55.238 55.803 -0.026 0.000 0.807 243 Q CB 2.003 30.689 28.738 -0.086 0.000 1.405 243 Q HN 0.882 nan 8.270 nan 0.000 0.419 244 T N -0.899 113.695 114.554 0.067 0.000 2.945 244 T HA 0.575 4.920 4.350 -0.008 0.000 0.286 244 T C -0.330 174.462 174.700 0.154 0.000 1.025 244 T CA -0.515 61.678 62.100 0.155 0.000 1.039 244 T CB 0.511 69.487 68.868 0.180 0.000 1.068 244 T HN 0.325 nan 8.240 nan 0.000 0.497 245 F N 1.451 121.531 119.950 0.217 0.000 2.443 245 F HA 0.410 4.932 4.527 -0.008 0.000 0.353 245 F C 0.404 176.393 175.800 0.315 0.000 1.101 245 F CA -0.935 57.246 58.000 0.301 0.000 1.226 245 F CB 0.405 39.611 39.000 0.344 0.000 1.140 245 F HN 0.602 nan 8.300 nan 0.000 0.557 246 F N 2.003 122.183 119.950 0.383 0.000 2.399 246 F HA 0.481 5.004 4.527 -0.007 0.000 0.342 246 F C 0.948 176.996 175.800 0.415 0.000 1.106 246 F CA 0.395 58.601 58.000 0.344 0.000 1.196 246 F CB 0.979 40.161 39.000 0.303 0.000 1.163 246 F HN 0.671 nan 8.300 nan 0.000 0.547 247 G N 2.566 111.236 108.800 -0.216 0.000 2.141 247 G HA2 -0.210 3.745 3.960 -0.008 0.000 0.242 247 G HA3 -0.210 3.745 3.960 -0.008 0.000 0.242 247 G C -0.064 174.928 174.900 0.154 0.000 0.982 247 G CA 0.162 45.287 45.100 0.042 0.000 0.662 247 G HN 1.095 nan 8.290 nan 0.000 0.527 248 T N -2.937 111.666 114.554 0.081 0.000 2.940 248 T HA 0.666 5.011 4.350 -0.008 0.000 0.288 248 T C 0.648 175.325 174.700 -0.038 0.000 1.033 248 T CA 0.065 62.158 62.100 -0.011 0.000 1.033 248 T CB 2.238 71.123 68.868 0.027 0.000 1.079 248 T HN -0.157 nan 8.240 nan 0.000 0.496 249 D N 0.516 120.871 120.400 -0.074 0.000 2.137 249 D HA 0.043 4.678 4.640 -0.008 0.000 0.202 249 D C 0.950 177.228 176.300 -0.037 0.000 0.970 249 D CA 0.972 54.938 54.000 -0.056 0.000 0.837 249 D CB 0.072 40.830 40.800 -0.070 0.000 0.981 249 D HN 0.506 nan 8.370 nan 0.000 0.475 250 R N 0.275 120.750 120.500 -0.042 0.000 2.637 250 R HA 0.362 4.697 4.340 -0.008 0.000 0.269 250 R C -0.224 176.091 176.300 0.025 0.000 1.089 250 R CA -0.478 55.611 56.100 -0.018 0.000 1.177 250 R CB 1.038 31.313 30.300 -0.042 0.000 1.091 250 R HN -0.190 nan 8.270 nan 0.000 0.540 251 V N 2.795 122.737 119.914 0.048 0.000 2.408 251 V HA 0.169 4.284 4.120 -0.008 0.000 0.267 251 V C -0.175 175.981 176.094 0.103 0.000 1.047 251 V CA -0.298 62.054 62.300 0.087 0.000 0.937 251 V CB 1.223 33.090 31.823 0.073 0.000 0.999 251 V HN 0.394 nan 8.190 nan 0.000 0.472 252 V N 6.007 126.022 119.914 0.168 0.000 2.448 252 V HA 0.498 4.613 4.120 -0.008 0.000 0.295 252 V C -0.210 176.077 176.094 0.321 0.000 1.025 252 V CA -0.622 61.792 62.300 0.191 0.000 0.859 252 V CB 2.025 33.914 31.823 0.110 0.000 0.988 252 V HN 0.580 nan 8.190 nan 0.000 0.431 253 V N 7.052 127.119 119.914 0.256 0.000 2.555 253 V HA 0.659 4.774 4.120 -0.008 0.000 0.302 253 V C -0.641 175.630 176.094 0.296 0.000 1.038 253 V CA -0.388 62.070 62.300 0.264 0.000 0.887 253 V CB 1.783 33.748 31.823 0.236 0.000 0.991 253 V HN 0.771 nan 8.190 nan 0.000 0.434 254 I N 5.551 126.266 120.570 0.242 0.000 2.545 254 I HA 0.709 4.874 4.170 -0.008 0.000 0.292 254 I C 0.476 176.621 176.117 0.047 0.000 1.040 254 I CA -0.469 60.952 61.300 0.203 0.000 1.068 254 I CB 2.149 40.248 38.000 0.166 0.000 1.251 254 I HN 0.741 nan 8.210 nan 0.000 0.424 255 G N 3.274 112.046 108.800 -0.047 0.000 2.511 255 G HA2 0.373 4.328 3.960 -0.008 0.000 0.318 255 G HA3 0.373 4.328 3.960 -0.008 0.000 0.318 255 G C -1.967 172.832 174.900 -0.168 0.000 1.210 255 G CA -0.503 44.302 45.100 -0.491 0.000 0.969 255 G HN 0.541 nan 8.290 nan 0.000 0.484 256 W N 1.825 122.921 121.300 -0.340 0.000 2.381 256 W HA 0.351 5.006 4.660 -0.007 0.000 0.321 256 W C 0.066 176.491 176.519 -0.156 0.000 1.407 256 W CA -0.906 56.318 57.345 -0.202 0.000 1.274 256 W CB 0.669 30.029 29.460 -0.166 0.000 1.310 256 W HN 0.218 nan 8.180 nan 0.000 0.551 257 L N 7.159 128.262 121.223 -0.201 0.000 2.480 257 L HA 0.223 4.558 4.340 -0.008 0.000 0.243 257 L C 0.024 176.559 176.870 -0.558 0.000 1.315 257 L CA 0.367 55.065 54.840 -0.236 0.000 1.231 257 L CB -0.656 41.375 42.059 -0.047 0.000 1.444 257 L HN 0.612 nan 8.230 nan 0.000 0.409 258 Q N 0.493 119.779 119.800 -0.856 0.000 2.804 258 Q HA 0.408 4.743 4.340 -0.008 0.000 0.302 258 Q C -1.727 173.753 176.000 -0.866 0.000 0.885 258 Q CA -0.678 54.519 55.803 -1.009 0.000 0.759 258 Q CB 2.067 29.676 28.738 -1.881 0.000 1.465 258 Q HN 0.199 nan 8.270 nan 0.000 0.432 259 S N -0.355 114.964 115.700 -0.636 0.000 2.557 259 S HA 0.387 4.852 4.470 -0.008 0.000 0.291 259 S C -0.513 173.883 174.600 -0.339 0.000 1.116 259 S CA -0.473 57.479 58.200 -0.413 0.000 0.992 259 S CB 0.528 63.613 63.200 -0.193 0.000 1.028 259 S HN 0.719 nan 8.310 nan 0.000 0.484 260 W N 3.504 124.753 121.300 -0.086 0.000 2.338 260 W HA -0.071 4.584 4.660 -0.008 0.000 0.304 260 W C 1.918 178.377 176.519 -0.100 0.000 1.212 260 W CA 0.674 58.021 57.345 0.004 0.000 1.264 260 W CB -0.239 29.186 29.460 -0.060 0.000 1.142 260 W HN 0.632 nan 8.180 nan 0.000 0.512 261 L N -0.100 121.169 121.223 0.077 0.000 2.079 261 L HA -0.174 4.161 4.340 -0.008 0.000 0.210 261 L C 2.071 178.882 176.870 -0.099 0.000 1.081 261 L CA 1.398 56.231 54.840 -0.011 0.000 0.752 261 L CB -0.646 41.398 42.059 -0.026 0.000 0.896 261 L HN 0.006 nan 8.230 nan 0.000 0.433 262 R N -1.591 118.780 120.500 -0.215 0.000 2.397 262 R HA 0.127 4.462 4.340 -0.008 0.000 0.241 262 R C 1.809 177.621 176.300 -0.813 0.000 0.914 262 R CA 0.108 55.944 56.100 -0.440 0.000 1.071 262 R CB 0.046 30.092 30.300 -0.423 0.000 1.116 262 R HN 0.153 nan 8.270 nan 0.000 0.524 263 T N 0.830 115.096 114.554 -0.480 0.000 2.759 263 T HA -0.127 4.218 4.350 -0.008 0.000 0.269 263 T C 1.923 176.473 174.700 -0.250 0.000 1.042 263 T CA 1.852 63.743 62.100 -0.348 0.000 1.140 263 T CB -0.208 68.722 68.868 0.104 0.000 0.864 263 T HN 0.532 nan 8.240 nan 0.000 0.455 264 G N 0.931 109.627 108.800 -0.173 0.000 2.470 264 G HA2 -0.085 3.871 3.960 -0.008 0.000 0.220 264 G HA3 -0.085 3.871 3.960 -0.008 0.000 0.220 264 G C 1.336 176.151 174.900 -0.141 0.000 1.121 264 G CA 0.329 45.365 45.100 -0.106 0.000 0.766 264 G HN 0.475 nan 8.290 nan 0.000 0.553 265 L N -0.695 120.372 121.223 -0.260 0.000 2.492 265 L HA 0.214 4.550 4.340 -0.008 0.000 0.223 265 L C 0.454 177.264 176.870 -0.099 0.000 1.132 265 L CA -0.132 54.596 54.840 -0.187 0.000 0.850 265 L CB -0.114 41.826 42.059 -0.197 0.000 0.966 265 L HN 0.219 nan 8.230 nan 0.000 0.454 266 Y N 1.380 121.527 120.300 -0.255 0.000 2.327 266 Y HA 0.191 4.737 4.550 -0.008 0.000 0.336 266 Y C -1.356 174.401 175.900 -0.237 0.000 1.035 266 Y CA -2.286 55.597 58.100 -0.361 0.000 1.165 266 Y CB 0.987 39.342 38.460 -0.175 0.000 1.181 266 Y HN -0.092 nan 8.280 nan 0.000 0.494 267 P HA -0.027 nan 4.420 nan 0.000 0.262 267 P C 1.115 178.363 177.300 -0.087 0.000 1.304 267 P CA 0.475 63.540 63.100 -0.058 0.000 0.859 267 P CB -0.031 31.666 31.700 -0.005 0.000 1.310 268 T N -1.074 113.324 114.554 -0.259 0.000 2.962 268 T HA -0.155 4.191 4.350 -0.008 0.000 0.270 268 T C 1.698 176.093 174.700 -0.508 0.000 1.088 268 T CA 0.978 62.735 62.100 -0.573 0.000 1.127 268 T CB -0.739 67.315 68.868 -1.358 0.000 0.883 268 T HN 0.279 nan 8.240 nan 0.000 0.493 269 K N 1.388 121.642 120.400 -0.242 0.000 2.211 269 K HA -0.086 4.229 4.320 -0.008 0.000 0.204 269 K C 2.377 178.955 176.600 -0.036 0.000 1.047 269 K CA 1.054 57.286 56.287 -0.092 0.000 0.935 269 K CB -0.364 32.147 32.500 0.018 0.000 0.728 269 K HN 0.318 nan 8.250 nan 0.000 0.452 270 R N 1.305 121.789 120.500 -0.027 0.000 2.148 270 R HA -0.058 4.277 4.340 -0.008 0.000 0.227 270 R C 1.477 177.803 176.300 0.043 0.000 1.103 270 R CA 1.438 57.551 56.100 0.022 0.000 0.983 270 R CB -0.145 30.179 30.300 0.040 0.000 0.874 270 R HN 0.451 nan 8.270 nan 0.000 0.451 271 E N -0.321 119.893 120.200 0.024 0.000 2.502 271 E HA 0.065 4.411 4.350 -0.008 0.000 0.194 271 E C 0.723 177.465 176.600 0.236 0.000 1.062 271 E CA 0.344 56.827 56.400 0.137 0.000 0.867 271 E CB 0.566 30.408 29.700 0.237 0.000 0.888 271 E HN 0.526 nan 8.360 nan 0.000 0.510 272 G N 1.441 110.326 108.800 0.141 0.000 2.157 272 G HA2 -0.210 3.745 3.960 -0.008 0.000 0.239 272 G HA3 -0.210 3.745 3.960 -0.008 0.000 0.239 272 G C -0.226 174.863 174.900 0.314 0.000 0.982 272 G CA 0.320 45.543 45.100 0.204 0.000 0.650 272 G HN 0.297 nan 8.290 nan 0.000 0.527 273 W N -0.559 120.821 121.300 0.133 0.000 3.047 273 W HA 0.781 5.436 4.660 -0.008 0.000 0.341 273 W C -0.945 175.661 176.519 0.144 0.000 1.225 273 W CA -1.403 56.032 57.345 0.151 0.000 1.150 273 W CB 0.804 30.352 29.460 0.146 0.000 1.470 273 W HN 0.130 nan 8.180 nan 0.000 0.578 274 N N -0.129 118.766 118.700 0.324 0.000 2.521 274 N HA 0.485 5.220 4.740 -0.008 0.000 0.269 274 N C -0.878 174.681 175.510 0.082 0.000 1.079 274 N CA 0.189 53.260 53.050 0.035 0.000 0.980 274 N CB 1.906 40.511 38.487 0.197 0.000 1.667 274 N HN 1.086 nan 8.380 nan 0.000 0.498 275 G N 0.639 109.474 108.800 0.058 0.000 2.906 275 G HA2 0.076 4.032 3.960 -0.008 0.000 0.686 275 G HA3 0.076 4.032 3.960 -0.008 0.000 0.686 275 G C -1.703 173.342 174.900 0.242 0.000 1.170 275 G CA -0.713 44.461 45.100 0.123 0.000 0.775 275 G HN 0.509 nan 8.290 nan 0.000 0.630 276 V N 3.772 123.763 119.914 0.129 0.000 2.925 276 V HA 0.777 4.892 4.120 -0.008 0.000 0.311 276 V C 0.158 176.335 176.094 0.139 0.000 1.104 276 V CA -1.231 61.131 62.300 0.103 0.000 0.954 276 V CB 2.095 33.899 31.823 -0.032 0.000 1.022 276 V HN 0.856 nan 8.190 nan 0.000 0.427 277 M N 2.601 122.318 119.600 0.196 0.000 2.277 277 M HA 0.424 4.899 4.480 -0.008 0.000 0.350 277 M C 0.556 177.003 176.300 0.245 0.000 1.180 277 M CA -0.069 55.341 55.300 0.183 0.000 1.103 277 M CB 1.528 34.188 32.600 0.100 0.000 1.577 277 M HN 0.919 nan 8.290 nan 0.000 0.459 278 S N 2.141 117.972 115.700 0.218 0.000 2.584 278 S HA 0.375 4.840 4.470 -0.008 0.000 0.270 278 S C 0.061 174.779 174.600 0.196 0.000 1.346 278 S CA -0.725 57.646 58.200 0.285 0.000 1.018 278 S CB 0.447 63.894 63.200 0.411 0.000 0.899 278 S HN 0.471 nan 8.310 nan 0.000 0.542 279 L N 2.380 123.664 121.223 0.103 0.000 2.506 279 L HA 0.319 4.654 4.340 -0.008 0.000 0.281 279 L C -2.028 174.897 176.870 0.092 0.000 1.228 279 L CA -1.367 53.462 54.840 -0.018 0.000 0.850 279 L CB -0.815 41.137 42.059 -0.179 0.000 1.110 279 L HN 0.586 nan 8.230 nan 0.000 0.496 280 P HA 0.335 nan 4.420 nan 0.000 0.275 280 P C -1.196 176.113 177.300 0.015 0.000 1.227 280 P CA -0.423 62.731 63.100 0.089 0.000 0.781 280 P CB 0.802 32.528 31.700 0.043 0.000 0.906 281 R N 0.879 121.428 120.500 0.081 0.000 2.740 281 R HA 0.438 4.773 4.340 -0.008 0.000 0.282 281 R C -0.152 176.175 176.300 0.045 0.000 0.969 281 R CA -0.806 55.317 56.100 0.039 0.000 0.918 281 R CB 1.359 31.725 30.300 0.111 0.000 1.175 281 R HN 0.423 nan 8.270 nan 0.000 0.464 282 E N 2.176 122.385 120.200 0.016 0.000 2.259 282 E HA 0.217 4.562 4.350 -0.008 0.000 0.281 282 E C -0.941 175.732 176.600 0.123 0.000 1.027 282 E CA -0.675 55.754 56.400 0.048 0.000 0.838 282 E CB 0.697 30.394 29.700 -0.005 0.000 1.066 282 E HN 0.169 nan 8.360 nan 0.000 0.401 283 L N 5.680 126.968 121.223 0.108 0.000 2.282 283 L HA 0.377 4.712 4.340 -0.008 0.000 0.288 283 L C -0.819 176.136 176.870 0.142 0.000 1.033 283 L CA -0.477 54.406 54.840 0.071 0.000 0.807 283 L CB 0.505 42.563 42.059 -0.001 0.000 1.209 283 L HN 0.461 nan 8.230 nan 0.000 0.423 284 Y N 1.507 121.767 120.300 -0.067 0.000 2.625 284 Y HA 0.827 5.372 4.550 -0.008 0.000 0.338 284 Y C -1.339 174.524 175.900 -0.063 0.000 1.123 284 Y CA -1.593 56.473 58.100 -0.056 0.000 1.046 284 Y CB 1.164 39.598 38.460 -0.044 0.000 1.299 284 Y HN 0.093 nan 8.280 nan 0.000 0.464 285 V N 2.433 122.328 119.914 -0.031 0.000 2.384 285 V HA 0.478 4.593 4.120 -0.008 0.000 0.287 285 V C -0.754 175.338 176.094 -0.004 0.000 1.020 285 V CA -0.571 61.667 62.300 -0.104 0.000 0.850 285 V CB 1.208 33.006 31.823 -0.042 0.000 0.987 285 V HN 0.831 nan 8.190 nan 0.000 0.436 286 E N 4.503 124.661 120.200 -0.070 0.000 2.263 286 E HA 0.352 4.697 4.350 -0.008 0.000 0.268 286 E C -0.585 176.015 176.600 0.000 0.000 0.884 286 E CA -0.606 55.810 56.400 0.026 0.000 0.766 286 E CB 1.010 30.779 29.700 0.115 0.000 1.196 286 E HN 0.717 nan 8.360 nan 0.000 0.416 287 N N 3.569 122.281 118.700 0.020 0.000 2.740 287 N HA -0.245 4.490 4.740 -0.008 0.000 0.248 287 N C -0.842 174.676 175.510 0.014 0.000 1.062 287 N CA 1.371 54.432 53.050 0.019 0.000 0.704 287 N CB -1.829 36.672 38.487 0.023 0.000 0.968 287 N HN 0.913 nan 8.380 nan 0.000 0.547 288 N N -1.551 117.155 118.700 0.010 0.000 2.714 288 N HA -0.244 4.491 4.740 -0.008 0.000 0.250 288 N C -0.982 174.535 175.510 0.013 0.000 1.117 288 N CA 1.289 54.348 53.050 0.015 0.000 0.719 288 N CB -0.599 37.905 38.487 0.027 0.000 1.081 288 N HN 0.647 nan 8.380 nan 0.000 0.557 289 E N 0.286 120.475 120.200 -0.019 0.000 2.248 289 E HA 0.371 4.716 4.350 -0.008 0.000 0.267 289 E C -0.637 175.881 176.600 -0.137 0.000 0.877 289 E CA -0.849 55.533 56.400 -0.029 0.000 0.759 289 E CB 2.168 31.860 29.700 -0.012 0.000 1.182 289 E HN 0.073 nan 8.360 nan 0.000 0.418 290 L N 3.276 124.388 121.223 -0.184 0.000 2.319 290 L HA 0.303 4.638 4.340 -0.008 0.000 0.280 290 L C -0.569 176.057 176.870 -0.407 0.000 1.099 290 L CA 0.370 54.967 54.840 -0.406 0.000 0.828 290 L CB 0.240 41.805 42.059 -0.822 0.000 1.150 290 L HN 0.471 nan 8.230 nan 0.000 0.442 291 K N 3.472 123.564 120.400 -0.514 0.000 2.395 291 K HA 0.699 5.014 4.320 -0.008 0.000 0.247 291 K C -1.505 174.894 176.600 -0.335 0.000 0.973 291 K CA -0.833 55.162 56.287 -0.488 0.000 0.828 291 K CB 2.842 34.862 32.500 -0.801 0.000 1.272 291 K HN 0.302 nan 8.250 nan 0.000 0.439 292 V N 2.289 122.154 119.914 -0.081 0.000 2.623 292 V HA 0.406 4.521 4.120 -0.008 0.000 0.304 292 V C -0.981 175.237 176.094 0.208 0.000 1.054 292 V CA -0.846 61.493 62.300 0.065 0.000 0.882 292 V CB 1.694 33.532 31.823 0.025 0.000 1.002 292 V HN 0.835 nan 8.190 nan 0.000 0.424 293 K N 3.857 124.370 120.400 0.188 0.000 2.512 293 K HA 0.776 5.091 4.320 -0.008 0.000 0.263 293 K C -3.308 173.192 176.600 -0.167 0.000 0.966 293 K CA -2.227 54.105 56.287 0.075 0.000 0.851 293 K CB 2.434 34.995 32.500 0.101 0.000 1.395 293 K HN 0.281 nan 8.250 nan 0.000 0.440 294 P HA -0.056 nan 4.420 nan 0.000 0.268 294 P C -0.097 177.025 177.300 -0.296 0.000 1.205 294 P CA -0.563 62.188 63.100 -0.583 0.000 0.771 294 P CB 0.509 31.784 31.700 -0.708 0.000 0.858 295 V N 0.092 119.854 119.914 -0.253 0.000 2.872 295 V HA 0.027 4.142 4.120 -0.008 0.000 0.307 295 V C 1.029 176.998 176.094 -0.209 0.000 1.072 295 V CA 0.235 62.410 62.300 -0.208 0.000 1.148 295 V CB 0.087 31.781 31.823 -0.216 0.000 0.954 295 V HN 0.385 nan 8.190 nan 0.000 0.490 296 D N 2.366 122.654 120.400 -0.186 0.000 2.221 296 D HA -0.133 4.502 4.640 -0.008 0.000 0.204 296 D C 1.872 178.069 176.300 -0.171 0.000 0.982 296 D CA 1.794 55.694 54.000 -0.166 0.000 0.857 296 D CB 0.076 40.785 40.800 -0.151 0.000 0.934 296 D HN 0.896 nan 8.370 nan 0.000 0.475 297 E N -0.033 120.046 120.200 -0.202 0.000 2.268 297 E HA -0.080 4.265 4.350 -0.008 0.000 0.195 297 E C 1.727 178.198 176.600 -0.214 0.000 0.995 297 E CA 0.046 56.319 56.400 -0.211 0.000 0.836 297 E CB -0.013 29.525 29.700 -0.270 0.000 0.763 297 E HN 0.103 nan 8.360 nan 0.000 0.491 298 L N 0.128 121.223 121.223 -0.212 0.000 2.265 298 L HA -0.108 4.227 4.340 -0.008 0.000 0.215 298 L C 1.715 178.509 176.870 -0.125 0.000 1.117 298 L CA 1.327 56.054 54.840 -0.188 0.000 0.782 298 L CB -0.723 41.215 42.059 -0.203 0.000 0.914 298 L HN 0.260 nan 8.230 nan 0.000 0.441 299 L N -0.912 120.230 121.223 -0.134 0.000 2.191 299 L HA -0.181 4.154 4.340 -0.008 0.000 0.212 299 L C 2.517 179.289 176.870 -0.163 0.000 1.103 299 L CA 0.957 55.700 54.840 -0.161 0.000 0.769 299 L CB -0.712 41.249 42.059 -0.163 0.000 0.908 299 L HN 0.255 nan 8.230 nan 0.000 0.438 300 A N -0.067 122.672 122.820 -0.135 0.000 2.121 300 A HA -0.092 4.223 4.320 -0.008 0.000 0.218 300 A C 2.201 179.741 177.584 -0.074 0.000 1.154 300 A CA 1.017 53.000 52.037 -0.091 0.000 0.679 300 A CB -0.505 18.463 19.000 -0.054 0.000 0.795 300 A HN 0.406 nan 8.150 nan 0.000 0.458 301 L N -0.447 120.699 121.223 -0.127 0.000 2.291 301 L HA -0.048 4.287 4.340 -0.008 0.000 0.214 301 L C 0.770 177.572 176.870 -0.112 0.000 1.120 301 L CA 0.173 54.931 54.840 -0.136 0.000 0.799 301 L CB -0.279 41.632 42.059 -0.247 0.000 0.925 301 L HN 0.276 nan 8.230 nan 0.000 0.446 302 R N 1.062 121.476 120.500 -0.144 0.000 2.404 302 R HA 0.014 4.349 4.340 -0.008 0.000 0.315 302 R C 0.332 176.606 176.300 -0.043 0.000 1.032 302 R CA 0.076 56.089 56.100 -0.145 0.000 0.992 302 R CB 0.856 30.910 30.300 -0.411 0.000 0.959 302 R HN 0.070 nan 8.270 nan 0.000 0.428 303 K N 2.467 122.893 120.400 0.043 0.000 2.564 303 K HA 0.148 4.463 4.320 -0.008 0.000 0.204 303 K C 0.327 176.999 176.600 0.120 0.000 1.073 303 K CA 0.393 56.718 56.287 0.063 0.000 1.137 303 K CB 0.205 32.743 32.500 0.064 0.000 1.490 303 K HN 0.233 nan 8.250 nan 0.000 0.466 304 R N 0.956 121.536 120.500 0.134 0.000 2.428 304 R HA 0.218 4.553 4.340 -0.008 0.000 0.294 304 R C -0.970 175.417 176.300 0.146 0.000 1.000 304 R CA -0.404 55.766 56.100 0.118 0.000 0.960 304 R CB 1.247 31.584 30.300 0.063 0.000 1.076 304 R HN 0.077 nan 8.270 nan 0.000 0.475 305 K N 3.152 123.596 120.400 0.072 0.000 2.310 305 K HA 0.062 4.377 4.320 -0.008 0.000 0.290 305 K C 0.680 177.189 176.600 -0.151 0.000 1.077 305 K CA -0.139 56.027 56.287 -0.201 0.000 0.922 305 K CB 0.733 33.065 32.500 -0.281 0.000 1.057 305 K HN 0.537 nan 8.250 nan 0.000 0.479 306 V N 2.499 122.324 119.914 -0.149 0.000 3.644 306 V HA 0.348 4.463 4.120 -0.008 0.000 0.267 306 V C -0.054 176.036 176.094 -0.006 0.000 1.277 306 V CA -0.009 62.253 62.300 -0.063 0.000 1.096 306 V CB -0.533 31.266 31.823 -0.040 0.000 0.828 306 V HN 0.618 nan 8.190 nan 0.000 0.446 307 F N 1.459 121.246 119.950 -0.270 0.000 2.665 307 F HA 0.703 5.225 4.527 -0.008 0.000 0.308 307 F C -1.192 174.422 175.800 -0.309 0.000 1.112 307 F CA -0.582 57.255 58.000 -0.271 0.000 0.972 307 F CB 1.812 40.647 39.000 -0.276 0.000 1.295 307 F HN 0.394 nan 8.300 nan 0.000 0.440 308 E N 2.209 121.598 120.200 -1.352 0.000 2.412 308 E HA 0.639 4.984 4.350 -0.008 0.000 0.279 308 E C -1.906 173.941 176.600 -1.254 0.000 0.984 308 E CA -1.036 54.732 56.400 -1.052 0.000 0.788 308 E CB 2.537 31.912 29.700 -0.541 0.000 1.277 308 E HN 0.649 nan 8.360 nan 0.000 0.455 309 T N -0.530 113.589 114.554 -0.725 0.000 2.957 309 T HA 0.581 4.926 4.350 -0.008 0.000 0.336 309 T C -1.292 173.278 174.700 -0.216 0.000 1.462 309 T CA 0.156 61.958 62.100 -0.497 0.000 1.073 309 T CB 1.580 70.085 68.868 -0.605 0.000 1.319 309 T HN 0.728 nan 8.240 nan 0.000 0.485 310 A N 3.272 126.018 122.820 -0.123 0.000 2.503 310 A HA 0.547 4.863 4.320 -0.008 0.000 0.263 310 A C 0.372 177.965 177.584 0.015 0.000 1.258 310 A CA -0.089 51.923 52.037 -0.043 0.000 0.936 310 A CB 0.073 19.047 19.000 -0.043 0.000 1.070 310 A HN 0.634 nan 8.150 nan 0.000 0.522 311 K N -0.619 119.811 120.400 0.050 0.000 2.495 311 K HA 0.560 4.875 4.320 -0.008 0.000 0.268 311 K C -0.751 175.971 176.600 0.203 0.000 1.008 311 K CA -0.757 55.596 56.287 0.110 0.000 0.882 311 K CB 1.547 34.114 32.500 0.112 0.000 1.443 311 K HN 0.083 nan 8.250 nan 0.000 0.447 312 S N -0.111 115.689 115.700 0.166 0.000 2.593 312 S HA 0.673 5.138 4.470 -0.008 0.000 0.269 312 S C 0.186 174.891 174.600 0.174 0.000 1.334 312 S CA -0.040 58.261 58.200 0.168 0.000 1.015 312 S CB 1.107 64.349 63.200 0.070 0.000 0.912 312 S HN 0.827 nan 8.310 nan 0.000 0.541 313 G N 0.296 109.116 108.800 0.033 0.000 2.336 313 G HA2 0.374 4.329 3.960 -0.008 0.000 0.300 313 G HA3 0.374 4.329 3.960 -0.008 0.000 0.300 313 G C -1.388 173.071 174.900 -0.735 0.000 1.375 313 G CA -0.915 43.918 45.100 -0.445 0.000 0.885 313 G HN 0.628 nan 8.290 nan 0.000 0.599 314 T N 0.671 114.743 114.554 -0.804 0.000 2.795 314 T HA 0.715 5.060 4.350 -0.008 0.000 0.282 314 T C -1.068 173.166 174.700 -0.776 0.000 0.980 314 T CA 0.120 61.869 62.100 -0.585 0.000 1.012 314 T CB 0.624 69.316 68.868 -0.293 0.000 0.936 314 T HN 0.383 nan 8.240 nan 0.000 0.457 315 F N 1.980 121.866 119.950 -0.107 0.000 2.565 315 F HA 0.531 5.053 4.527 -0.008 0.000 0.313 315 F C -0.502 175.162 175.800 -0.227 0.000 1.091 315 F CA -1.360 56.545 58.000 -0.159 0.000 0.915 315 F CB 1.320 40.136 39.000 -0.305 0.000 1.208 315 F HN 0.233 nan 8.300 nan 0.000 0.453 316 L N 4.375 125.612 121.223 0.024 0.000 2.260 316 L HA 0.474 4.809 4.340 -0.008 0.000 0.289 316 L C -0.770 176.034 176.870 -0.110 0.000 1.057 316 L CA -0.490 54.326 54.840 -0.040 0.000 0.811 316 L CB 0.232 42.292 42.059 0.001 0.000 1.184 316 L HN 0.472 nan 8.230 nan 0.000 0.429 317 L N 4.173 125.290 121.223 -0.176 0.000 2.326 317 L HA 0.242 4.577 4.340 -0.008 0.000 0.278 317 L C 0.046 176.863 176.870 -0.090 0.000 1.092 317 L CA -0.473 54.237 54.840 -0.216 0.000 0.810 317 L CB 0.906 42.774 42.059 -0.318 0.000 1.153 317 L HN 0.535 nan 8.230 nan 0.000 0.439 318 D N 3.255 123.622 120.400 -0.055 0.000 2.631 318 D HA 0.311 4.946 4.640 -0.008 0.000 0.227 318 D C -0.759 175.537 176.300 -0.006 0.000 1.146 318 D CA -0.110 53.882 54.000 -0.012 0.000 1.009 318 D CB 0.229 41.033 40.800 0.008 0.000 1.057 318 D HN 0.215 nan 8.370 nan 0.000 0.509 319 V N 0.182 120.100 119.914 0.007 0.000 2.789 319 V HA 0.534 4.649 4.120 -0.008 0.000 0.311 319 V C 0.535 176.678 176.094 0.081 0.000 1.073 319 V CA -0.887 61.449 62.300 0.059 0.000 0.921 319 V CB 2.141 34.024 31.823 0.100 0.000 1.009 319 V HN 0.186 nan 8.190 nan 0.000 0.426 320 K N 2.087 122.538 120.400 0.086 0.000 2.358 320 K HA 0.387 4.702 4.320 -0.008 0.000 0.200 320 K C 0.100 176.744 176.600 0.074 0.000 1.030 320 K CA 0.015 56.344 56.287 0.070 0.000 1.097 320 K CB 0.645 33.177 32.500 0.054 0.000 0.862 320 K HN 0.971 nan 8.250 nan 0.000 0.534 321 E N 0.438 120.700 120.200 0.104 0.000 2.423 321 E HA 0.229 4.574 4.350 -0.008 0.000 0.280 321 E C -1.364 175.298 176.600 0.103 0.000 1.030 321 E CA -0.921 55.528 56.400 0.081 0.000 0.812 321 E CB 0.453 30.193 29.700 0.066 0.000 1.313 321 E HN -0.223 nan 8.360 nan 0.000 0.456 322 N N 0.854 119.556 118.700 0.003 0.000 2.895 322 N HA 0.141 4.876 4.740 -0.008 0.000 0.277 322 N C -1.150 174.316 175.510 -0.074 0.000 1.185 322 N CA 0.169 53.149 53.050 -0.117 0.000 1.106 322 N CB 0.490 38.823 38.487 -0.256 0.000 1.422 322 N HN 0.411 nan 8.380 nan 0.000 0.521 323 S N 2.147 117.868 115.700 0.034 0.000 2.592 323 S HA 0.309 4.774 4.470 -0.008 0.000 0.151 323 S C -1.551 173.214 174.600 0.275 0.000 1.280 323 S CA -0.712 57.625 58.200 0.228 0.000 1.187 323 S CB -0.419 62.948 63.200 0.278 0.000 1.471 323 S HN 0.440 nan 8.310 nan 0.000 0.409 324 Y N -0.265 120.160 120.300 0.207 0.000 2.689 324 Y HA 0.744 5.289 4.550 -0.008 0.000 0.333 324 Y C -1.144 174.795 175.900 0.065 0.000 1.208 324 Y CA -1.211 56.958 58.100 0.114 0.000 1.055 324 Y CB 0.696 39.209 38.460 0.089 0.000 1.304 324 Y HN 0.293 nan 8.280 nan 0.000 0.455 325 E N 2.028 122.400 120.200 0.287 0.000 2.191 325 E HA 0.550 4.895 4.350 -0.008 0.000 0.263 325 E C -1.583 175.117 176.600 0.166 0.000 0.881 325 E CA -0.761 55.647 56.400 0.013 0.000 0.757 325 E CB 1.332 30.853 29.700 -0.298 0.000 1.147 325 E HN 0.725 nan 8.360 nan 0.000 0.414 326 I N 4.164 124.822 120.570 0.148 0.000 2.365 326 I HA 0.216 4.381 4.170 -0.008 0.000 0.291 326 I C -0.547 175.648 176.117 0.130 0.000 1.004 326 I CA -0.766 60.628 61.300 0.157 0.000 1.311 326 I CB 1.476 39.600 38.000 0.207 0.000 1.401 326 I HN 0.264 nan 8.210 nan 0.000 0.491 327 V N 6.171 126.173 119.914 0.146 0.000 2.407 327 V HA 0.316 4.431 4.120 -0.008 0.000 0.291 327 V C -0.550 175.635 176.094 0.150 0.000 1.018 327 V CA -0.510 61.887 62.300 0.161 0.000 0.842 327 V CB 1.621 33.574 31.823 0.217 0.000 0.996 327 V HN 0.868 nan 8.190 nan 0.000 0.426 328 C N 4.772 124.186 119.300 0.190 0.000 2.498 328 C HA 0.675 5.130 4.460 -0.008 0.000 0.316 328 C C -0.340 174.810 174.990 0.266 0.000 1.209 328 C CA -0.266 58.883 59.018 0.219 0.000 1.518 328 C CB 1.082 28.971 27.740 0.247 0.000 2.147 328 C HN 0.988 nan 8.230 nan 0.000 0.483 329 E N 3.923 124.261 120.200 0.231 0.000 2.176 329 E HA 0.684 5.029 4.350 -0.008 0.000 0.267 329 E C -1.198 175.566 176.600 0.273 0.000 0.893 329 E CA -0.252 56.253 56.400 0.174 0.000 0.761 329 E CB 1.613 31.358 29.700 0.074 0.000 1.133 329 E HN 0.618 nan 8.360 nan 0.000 0.409 330 F N -0.881 119.100 119.950 0.053 0.000 2.668 330 F HA 0.659 5.181 4.527 -0.008 0.000 0.309 330 F C -0.964 174.870 175.800 0.057 0.000 1.117 330 F CA -0.941 57.094 58.000 0.058 0.000 0.951 330 F CB 1.402 40.449 39.000 0.078 0.000 1.323 330 F HN 0.079 nan 8.300 nan 0.000 0.451 331 S N 1.264 117.048 115.700 0.140 0.000 2.501 331 S HA 0.808 5.273 4.470 -0.008 0.000 0.301 331 S C 0.321 175.040 174.600 0.198 0.000 1.096 331 S CA -0.045 58.188 58.200 0.055 0.000 1.063 331 S CB 1.140 64.363 63.200 0.039 0.000 1.042 331 S HN 1.720 nan 8.310 nan 0.000 0.494 332 G N 3.032 111.925 108.800 0.155 0.000 2.509 332 G HA2 -0.194 3.761 3.960 -0.008 0.000 0.259 332 G HA3 -0.194 3.761 3.960 -0.008 0.000 0.259 332 G C -0.616 174.468 174.900 0.307 0.000 1.169 332 G CA -0.232 44.978 45.100 0.184 0.000 0.953 332 G HN 0.681 nan 8.290 nan 0.000 0.563 333 E N -0.401 119.928 120.200 0.216 0.000 2.280 333 E HA 0.745 5.090 4.350 -0.008 0.000 0.264 333 E C -0.121 176.514 176.600 0.058 0.000 1.064 333 E CA -0.356 56.137 56.400 0.156 0.000 0.900 333 E CB 2.161 31.899 29.700 0.064 0.000 1.123 333 E HN 0.639 nan 8.360 nan 0.000 0.418 334 I N 0.211 120.713 120.570 -0.114 0.000 2.908 334 I HA 0.218 4.383 4.170 -0.008 0.000 0.300 334 I C -1.835 174.143 176.117 -0.231 0.000 1.385 334 I CA -0.342 60.785 61.300 -0.289 0.000 1.004 334 I CB 2.177 39.675 38.000 -0.836 0.000 1.309 334 I HN 0.513 nan 8.210 nan 0.000 0.449 335 E N 5.851 125.940 120.200 -0.184 0.000 2.263 335 E HA 0.480 4.825 4.350 -0.008 0.000 0.268 335 E C -2.130 174.396 176.600 -0.123 0.000 0.884 335 E CA -0.713 55.596 56.400 -0.151 0.000 0.766 335 E CB 2.307 31.942 29.700 -0.109 0.000 1.196 335 E HN 0.465 nan 8.360 nan 0.000 0.416 336 L N 4.759 125.909 121.223 -0.121 0.000 2.376 336 L HA 0.525 4.860 4.340 -0.008 0.000 0.275 336 L C -1.302 175.539 176.870 -0.048 0.000 0.987 336 L CA -0.276 54.529 54.840 -0.060 0.000 0.828 336 L CB 1.330 43.368 42.059 -0.035 0.000 1.249 336 L HN 0.506 nan 8.230 nan 0.000 0.409 337 R N 6.184 126.664 120.500 -0.032 0.000 2.562 337 R HA 0.810 5.146 4.340 -0.008 0.000 0.298 337 R C -1.004 175.278 176.300 -0.030 0.000 0.961 337 R CA -0.710 55.359 56.100 -0.052 0.000 0.881 337 R CB 1.972 32.223 30.300 -0.081 0.000 1.159 337 R HN 0.701 nan 8.270 nan 0.000 0.450 338 M N 0.151 119.716 119.600 -0.058 0.000 2.204 338 M HA 0.798 5.273 4.480 -0.008 0.000 0.293 338 M C -0.530 175.510 176.300 -0.434 0.000 0.994 338 M CA -0.685 54.582 55.300 -0.055 0.000 0.925 338 M CB 2.474 35.181 32.600 0.178 0.000 1.577 338 M HN 0.755 nan 8.290 nan 0.000 0.439 339 G N 2.536 111.080 108.800 -0.426 0.000 2.348 339 G HA2 0.493 4.449 3.960 -0.008 0.000 0.296 339 G HA3 0.493 4.449 3.960 -0.008 0.000 0.296 339 G C -2.070 172.710 174.900 -0.201 0.000 1.258 339 G CA -0.438 44.246 45.100 -0.693 0.000 0.868 339 G HN 0.977 nan 8.290 nan 0.000 0.488 340 N N -1.479 117.148 118.700 -0.123 0.000 3.379 340 N HA 0.396 5.131 4.740 -0.008 0.000 0.350 340 N C 0.817 176.307 175.510 -0.032 0.000 1.553 340 N CA -0.076 52.968 53.050 -0.011 0.000 0.712 340 N CB 0.951 39.484 38.487 0.077 0.000 1.880 340 N HN 0.573 nan 8.380 nan 0.000 0.648 341 E N -0.752 119.444 120.200 -0.008 0.000 2.153 341 E HA -0.074 4.271 4.350 -0.008 0.000 0.194 341 E C 0.468 177.060 176.600 -0.015 0.000 0.988 341 E CA 1.297 57.688 56.400 -0.015 0.000 0.811 341 E CB -0.001 29.696 29.700 -0.005 0.000 0.746 341 E HN 0.537 nan 8.360 nan 0.000 0.466 342 S N -0.750 114.950 115.700 0.000 0.000 2.505 342 S HA 0.135 4.600 4.470 -0.008 0.000 0.216 342 S C -0.388 174.215 174.600 0.005 0.000 1.018 342 S CA -0.186 58.017 58.200 0.006 0.000 0.911 342 S CB 0.576 63.791 63.200 0.025 0.000 0.818 342 S HN 0.174 nan 8.310 nan 0.000 0.497 343 E N 1.047 121.244 120.200 -0.004 0.000 2.317 343 E HA 0.552 4.897 4.350 -0.008 0.000 0.270 343 E C -0.783 175.708 176.600 -0.183 0.000 0.885 343 E CA -0.687 55.710 56.400 -0.005 0.000 0.760 343 E CB 2.125 31.919 29.700 0.156 0.000 1.227 343 E HN 0.354 nan 8.360 nan 0.000 0.434 344 E N 0.032 120.107 120.200 -0.208 0.000 2.401 344 E HA 0.544 4.889 4.350 -0.008 0.000 0.280 344 E C -1.690 174.781 176.600 -0.215 0.000 1.039 344 E CA -0.847 55.338 56.400 -0.359 0.000 0.814 344 E CB 1.694 31.252 29.700 -0.235 0.000 1.275 344 E HN 0.197 nan 8.360 nan 0.000 0.448 345 V N 1.389 121.176 119.914 -0.211 0.000 2.656 345 V HA 0.518 4.633 4.120 -0.008 0.000 0.307 345 V C -0.733 175.313 176.094 -0.080 0.000 1.051 345 V CA -0.721 61.540 62.300 -0.066 0.000 0.893 345 V CB 1.779 33.671 31.823 0.115 0.000 0.999 345 V HN 0.604 nan 8.190 nan 0.000 0.426 346 V N 5.536 125.368 119.914 -0.137 0.000 2.604 346 V HA 0.616 4.731 4.120 -0.008 0.000 0.305 346 V C -0.521 175.405 176.094 -0.280 0.000 1.043 346 V CA -0.629 61.572 62.300 -0.165 0.000 0.888 346 V CB 2.088 33.820 31.823 -0.151 0.000 0.995 346 V HN 0.783 nan 8.190 nan 0.000 0.429 347 I N 3.172 123.560 120.570 -0.303 0.000 2.499 347 I HA 0.704 4.869 4.170 -0.008 0.000 0.288 347 I C -0.675 175.254 176.117 -0.312 0.000 1.048 347 I CA 0.234 61.267 61.300 -0.445 0.000 1.062 347 I CB 2.077 39.643 38.000 -0.724 0.000 1.238 347 I HN 0.716 nan 8.210 nan 0.000 0.426 348 T N 6.377 120.750 114.554 -0.302 0.000 2.881 348 T HA 0.320 4.665 4.350 -0.008 0.000 0.290 348 T C -0.686 173.883 174.700 -0.219 0.000 1.000 348 T CA -0.717 61.247 62.100 -0.227 0.000 0.978 348 T CB 1.602 70.366 68.868 -0.173 0.000 0.997 348 T HN 0.428 nan 8.240 nan 0.000 0.443 349 K N 2.538 122.837 120.400 -0.169 0.000 2.299 349 K HA 0.388 4.703 4.320 -0.008 0.000 0.268 349 K C -0.587 175.995 176.600 -0.031 0.000 1.075 349 K CA -0.264 55.972 56.287 -0.086 0.000 0.936 349 K CB 0.775 33.323 32.500 0.081 0.000 1.228 349 K HN 0.606 nan 8.250 nan 0.000 0.454 350 S N 5.018 120.690 115.700 -0.047 0.000 2.498 350 S HA 0.339 4.804 4.470 -0.008 0.000 0.324 350 S C 0.477 175.075 174.600 -0.004 0.000 1.071 350 S CA -0.468 57.719 58.200 -0.022 0.000 1.113 350 S CB 0.297 63.473 63.200 -0.041 0.000 0.976 350 S HN 0.873 nan 8.310 nan 0.000 0.462 351 R N 2.993 123.507 120.500 0.022 0.000 3.835 351 R HA -0.189 4.146 4.340 -0.008 0.000 0.258 351 R C -0.145 176.175 176.300 0.033 0.000 0.513 351 R CA 1.894 58.011 56.100 0.028 0.000 1.067 351 R CB -1.638 28.671 30.300 0.015 0.000 0.903 351 R HN 0.721 nan 8.270 nan 0.000 0.594 352 D N 2.080 122.490 120.400 0.017 0.000 2.440 352 D HA 0.197 4.832 4.640 -0.008 0.000 0.216 352 D C -0.523 175.775 176.300 -0.004 0.000 1.150 352 D CA 0.286 54.298 54.000 0.020 0.000 0.832 352 D CB 0.534 41.346 40.800 0.021 0.000 0.992 352 D HN 0.232 nan 8.370 nan 0.000 0.502 353 E N 0.381 120.563 120.200 -0.031 0.000 2.314 353 E HA 0.366 4.712 4.350 -0.008 0.000 0.272 353 E C -0.963 175.556 176.600 -0.136 0.000 0.884 353 E CA -0.715 55.644 56.400 -0.068 0.000 0.753 353 E CB 2.999 32.667 29.700 -0.054 0.000 1.213 353 E HN -0.001 nan 8.360 nan 0.000 0.432 354 L N 4.676 125.782 121.223 -0.195 0.000 2.313 354 L HA 0.577 4.912 4.340 -0.008 0.000 0.283 354 L C -0.680 176.002 176.870 -0.313 0.000 1.013 354 L CA -0.720 53.922 54.840 -0.330 0.000 0.816 354 L CB 0.905 42.665 42.059 -0.500 0.000 1.236 354 L HN 0.552 nan 8.230 nan 0.000 0.419 355 I N 3.203 123.568 120.570 -0.341 0.000 2.545 355 I HA 0.682 4.847 4.170 -0.008 0.000 0.292 355 I C -1.378 174.495 176.117 -0.406 0.000 1.040 355 I CA -0.632 60.496 61.300 -0.288 0.000 1.068 355 I CB 2.176 40.080 38.000 -0.159 0.000 1.251 355 I HN 0.204 nan 8.210 nan 0.000 0.424 356 V N 4.390 124.081 119.914 -0.372 0.000 2.680 356 V HA 0.514 4.629 4.120 -0.008 0.000 0.309 356 V C -1.019 174.887 176.094 -0.312 0.000 1.052 356 V CA -0.279 61.748 62.300 -0.456 0.000 0.908 356 V CB 1.796 33.277 31.823 -0.569 0.000 1.001 356 V HN 0.810 nan 8.190 nan 0.000 0.431 357 D N 2.273 122.473 120.400 -0.332 0.000 2.473 357 D HA 0.333 4.968 4.640 -0.008 0.000 0.253 357 D C 0.502 176.661 176.300 -0.234 0.000 1.233 357 D CA -0.170 53.696 54.000 -0.224 0.000 0.908 357 D CB 1.982 42.688 40.800 -0.156 0.000 1.170 357 D HN 0.686 nan 8.370 nan 0.000 0.558 358 T N -0.533 113.881 114.554 -0.233 0.000 3.174 358 T HA 0.051 4.396 4.350 -0.008 0.000 0.269 358 T C 1.464 176.135 174.700 -0.047 0.000 1.017 358 T CA 0.287 62.294 62.100 -0.155 0.000 0.899 358 T CB -0.136 68.603 68.868 -0.215 0.000 1.077 358 T HN 0.286 nan 8.240 nan 0.000 0.552 359 T N 0.523 115.051 114.554 -0.043 0.000 2.915 359 T HA 0.003 4.348 4.350 -0.008 0.000 0.269 359 T C 1.669 176.366 174.700 -0.006 0.000 1.071 359 T CA 0.408 62.500 62.100 -0.013 0.000 1.132 359 T CB -0.341 68.517 68.868 -0.017 0.000 0.878 359 T HN 0.425 nan 8.240 nan 0.000 0.479 360 R N 1.259 121.749 120.500 -0.017 0.000 2.466 360 R HA 0.283 4.619 4.340 -0.008 0.000 0.279 360 R C 2.299 178.612 176.300 0.022 0.000 0.976 360 R CA 0.435 56.531 56.100 -0.007 0.000 1.081 360 R CB 0.164 30.445 30.300 -0.032 0.000 1.215 360 R HN 0.592 nan 8.270 nan 0.000 0.546 361 S N -0.862 114.870 115.700 0.053 0.000 2.428 361 S HA 0.076 4.542 4.470 -0.008 0.000 0.230 361 S C 1.047 175.764 174.600 0.196 0.000 1.014 361 S CA 0.744 59.031 58.200 0.146 0.000 0.957 361 S CB 0.345 63.630 63.200 0.142 0.000 0.784 361 S HN 0.397 nan 8.310 nan 0.000 0.499 362 G N -0.312 108.564 108.800 0.127 0.000 2.360 362 G HA2 0.271 4.226 3.960 -0.008 0.000 0.276 362 G HA3 0.271 4.226 3.960 -0.008 0.000 0.276 362 G C 0.099 175.049 174.900 0.084 0.000 1.256 362 G CA -0.148 45.033 45.100 0.135 0.000 0.890 362 G HN 0.410 nan 8.290 nan 0.000 0.486 363 V N 1.059 121.028 119.914 0.092 0.000 2.913 363 V HA 0.081 4.196 4.120 -0.008 0.000 0.260 363 V C 2.402 178.465 176.094 -0.052 0.000 1.098 363 V CA 3.059 65.383 62.300 0.039 0.000 1.121 363 V CB -0.093 31.783 31.823 0.088 0.000 0.714 363 V HN 1.284 nan 8.190 nan 0.000 0.487 364 S N -1.270 114.352 115.700 -0.130 0.000 2.557 364 S HA 0.398 4.863 4.470 -0.008 0.000 0.223 364 S C 1.232 175.812 174.600 -0.033 0.000 0.969 364 S CA 0.605 58.702 58.200 -0.172 0.000 0.927 364 S CB 0.195 63.093 63.200 -0.505 0.000 0.806 364 S HN 1.271 nan 8.310 nan 0.000 0.489 365 G N 0.874 109.674 108.800 0.000 0.000 2.582 365 G HA2 0.203 4.158 3.960 -0.008 0.000 0.288 365 G HA3 0.203 4.158 3.960 -0.008 0.000 0.288 365 G C 0.283 175.212 174.900 0.049 0.000 1.247 365 G CA -0.210 44.905 45.100 0.024 0.000 0.972 365 G HN 1.820 nan 8.290 nan 0.000 0.557 366 G N -2.345 106.486 108.800 0.051 0.000 2.356 366 G HA2 0.618 4.573 3.960 -0.008 0.000 0.281 366 G HA3 0.618 4.573 3.960 -0.008 0.000 0.281 366 G C -1.108 173.835 174.900 0.072 0.000 1.246 366 G CA 0.536 45.684 45.100 0.080 0.000 0.889 366 G HN 1.112 nan 8.290 nan 0.000 0.486 367 E N -1.807 118.448 120.200 0.091 0.000 2.459 367 E HA 0.617 4.962 4.350 -0.008 0.000 0.275 367 E C -1.437 175.204 176.600 0.067 0.000 0.987 367 E CA -0.919 55.538 56.400 0.094 0.000 0.828 367 E CB 2.854 32.644 29.700 0.150 0.000 1.428 367 E HN 0.301 nan 8.360 nan 0.000 0.457 368 V N 1.856 121.813 119.914 0.071 0.000 2.384 368 V HA 0.459 4.575 4.120 -0.008 0.000 0.287 368 V C -0.318 175.851 176.094 0.126 0.000 1.020 368 V CA -0.705 61.627 62.300 0.053 0.000 0.850 368 V CB 1.078 32.907 31.823 0.010 0.000 0.987 368 V HN 0.459 nan 8.190 nan 0.000 0.436 369 R N 4.037 124.656 120.500 0.199 0.000 2.740 369 R HA 0.745 5.080 4.340 -0.008 0.000 0.282 369 R C -0.886 175.570 176.300 0.260 0.000 0.969 369 R CA -0.825 55.446 56.100 0.285 0.000 0.918 369 R CB 2.886 33.485 30.300 0.497 0.000 1.175 369 R HN 0.907 nan 8.270 nan 0.000 0.464 370 K N -1.087 119.444 120.400 0.220 0.000 2.536 370 K HA 0.627 4.942 4.320 -0.008 0.000 0.269 370 K C -1.065 175.570 176.600 0.059 0.000 0.965 370 K CA -0.872 55.501 56.287 0.143 0.000 0.860 370 K CB 2.255 34.770 32.500 0.024 0.000 1.423 370 K HN 0.416 nan 8.250 nan 0.000 0.438 371 S N 0.458 116.168 115.700 0.017 0.000 2.536 371 S HA 0.412 4.877 4.470 -0.008 0.000 0.271 371 S C -1.077 173.476 174.600 -0.077 0.000 1.134 371 S CA -0.603 57.492 58.200 -0.176 0.000 0.897 371 S CB 1.540 64.381 63.200 -0.599 0.000 1.094 371 S HN 0.680 nan 8.310 nan 0.000 0.473 372 T N 1.175 115.695 114.554 -0.057 0.000 2.919 372 T HA 0.645 4.990 4.350 -0.008 0.000 0.302 372 T C -0.240 174.475 174.700 0.025 0.000 1.031 372 T CA -0.527 61.567 62.100 -0.009 0.000 1.127 372 T CB 0.930 69.803 68.868 0.009 0.000 0.952 372 T HN 0.515 nan 8.240 nan 0.000 0.540 373 V N 1.902 121.842 119.914 0.042 0.000 2.808 373 V HA 0.335 4.450 4.120 -0.008 0.000 0.308 373 V C -0.182 175.993 176.094 0.135 0.000 1.099 373 V CA -0.971 61.389 62.300 0.100 0.000 0.920 373 V CB 2.134 33.964 31.823 0.011 0.000 1.014 373 V HN 1.033 nan 8.190 nan 0.000 0.425 374 E N 2.658 122.963 120.200 0.176 0.000 2.257 374 E HA 0.224 4.569 4.350 -0.008 0.000 0.278 374 E C -0.585 176.123 176.600 0.180 0.000 1.049 374 E CA -0.287 56.201 56.400 0.146 0.000 0.876 374 E CB 0.706 30.478 29.700 0.120 0.000 1.035 374 E HN 0.859 nan 8.360 nan 0.000 0.419 375 D N 2.743 123.222 120.400 0.132 0.000 2.304 375 D HA 0.166 4.802 4.640 -0.008 0.000 0.247 375 D C -0.331 176.008 176.300 0.065 0.000 1.089 375 D CA -0.388 53.687 54.000 0.125 0.000 0.910 375 D CB 1.181 42.039 40.800 0.098 0.000 1.199 375 D HN 0.122 nan 8.370 nan 0.000 0.426 376 E N 0.105 120.317 120.200 0.020 0.000 2.320 376 E HA 0.588 4.933 4.350 -0.008 0.000 0.264 376 E C 0.466 177.035 176.600 -0.052 0.000 0.923 376 E CA -0.804 55.577 56.400 -0.032 0.000 0.796 376 E CB 1.680 31.328 29.700 -0.087 0.000 1.262 376 E HN 0.477 nan 8.360 nan 0.000 0.428 377 A N 0.765 123.557 122.820 -0.047 0.000 1.877 377 A HA -0.032 4.284 4.320 -0.008 0.000 0.216 377 A C 0.626 178.164 177.584 -0.076 0.000 1.186 377 A CA 1.564 53.575 52.037 -0.043 0.000 0.620 377 A CB -0.255 18.728 19.000 -0.030 0.000 0.822 377 A HN 0.450 nan 8.150 nan 0.000 0.443 378 T N 1.412 115.901 114.554 -0.108 0.000 2.791 378 T HA 0.419 4.764 4.350 -0.008 0.000 0.288 378 T C -0.582 173.961 174.700 -0.261 0.000 0.999 378 T CA -0.823 61.182 62.100 -0.160 0.000 0.952 378 T CB 1.003 69.808 68.868 -0.104 0.000 0.938 378 T HN 0.288 nan 8.240 nan 0.000 0.444 379 N N 2.604 121.022 118.700 -0.470 0.000 2.434 379 N HA 0.521 5.256 4.740 -0.008 0.000 0.266 379 N C -0.105 175.091 175.510 -0.523 0.000 1.223 379 N CA -0.560 52.090 53.050 -0.666 0.000 0.972 379 N CB 1.077 38.913 38.487 -1.085 0.000 1.207 379 N HN 0.464 nan 8.380 nan 0.000 0.525 380 R N 0.574 120.832 120.500 -0.404 0.000 2.518 380 R HA 0.444 4.779 4.340 -0.008 0.000 0.287 380 R C -1.020 175.348 176.300 0.114 0.000 1.135 380 R CA -0.412 55.645 56.100 -0.072 0.000 0.967 380 R CB 1.231 31.479 30.300 -0.088 0.000 1.212 380 R HN 0.492 nan 8.270 nan 0.000 0.422 381 I N 2.797 123.587 120.570 0.367 0.000 2.441 381 I HA 0.473 4.638 4.170 -0.008 0.000 0.295 381 I C -0.079 176.251 176.117 0.356 0.000 0.994 381 I CA -0.761 60.812 61.300 0.455 0.000 1.144 381 I CB 1.808 40.123 38.000 0.525 0.000 1.314 381 I HN 0.314 nan 8.210 nan 0.000 0.445 382 R N 4.681 125.424 120.500 0.405 0.000 2.480 382 R HA 0.761 5.096 4.340 -0.008 0.000 0.306 382 R C -1.046 175.485 176.300 0.384 0.000 0.958 382 R CA -0.714 55.574 56.100 0.312 0.000 0.861 382 R CB 2.073 32.545 30.300 0.286 0.000 1.171 382 R HN 0.685 nan 8.270 nan 0.000 0.445 383 A N 3.878 126.799 122.820 0.168 0.000 2.291 383 A HA 0.571 4.886 4.320 -0.008 0.000 0.311 383 A C -1.090 176.447 177.584 -0.079 0.000 1.224 383 A CA -0.553 51.498 52.037 0.024 0.000 0.821 383 A CB 0.365 19.359 19.000 -0.009 0.000 1.172 383 A HN 0.615 nan 8.150 nan 0.000 0.494 384 F N 2.675 122.664 119.950 0.065 0.000 2.350 384 F HA 0.415 4.938 4.527 -0.008 0.000 0.365 384 F C 0.066 175.901 175.800 0.059 0.000 1.122 384 F CA -0.502 57.593 58.000 0.159 0.000 1.139 384 F CB 1.459 40.650 39.000 0.318 0.000 1.220 384 F HN 0.473 nan 8.300 nan 0.000 0.499 385 L N 4.393 125.665 121.223 0.081 0.000 2.275 385 L HA 0.488 4.823 4.340 -0.008 0.000 0.288 385 L C -0.535 176.340 176.870 0.008 0.000 1.046 385 L CA 0.264 55.034 54.840 -0.116 0.000 0.805 385 L CB 0.512 42.263 42.059 -0.513 0.000 1.193 385 L HN 0.491 nan 8.230 nan 0.000 0.426 386 D N 1.301 121.642 120.400 -0.098 0.000 2.687 386 D HA 0.370 5.005 4.640 -0.008 0.000 0.264 386 D C 0.793 176.932 176.300 -0.269 0.000 1.091 386 D CA -0.298 53.575 54.000 -0.211 0.000 1.123 386 D CB 2.292 42.797 40.800 -0.492 0.000 1.407 386 D HN 0.515 nan 8.370 nan 0.000 0.591 387 S N -0.545 115.009 115.700 -0.245 0.000 2.387 387 S HA -0.125 4.340 4.470 -0.008 0.000 0.230 387 S C 1.362 175.863 174.600 -0.166 0.000 1.035 387 S CA 1.367 59.462 58.200 -0.175 0.000 1.014 387 S CB -0.419 62.704 63.200 -0.127 0.000 0.836 387 S HN 0.588 nan 8.310 nan 0.000 0.466 388 C N 1.001 120.120 119.300 -0.301 0.000 3.359 388 C HA 0.794 5.249 4.460 -0.008 0.000 0.194 388 C C -0.195 174.496 174.990 -0.498 0.000 1.659 388 C CA -0.708 58.032 59.018 -0.463 0.000 1.338 388 C CB -0.990 26.381 27.740 -0.615 0.000 2.109 388 C HN 0.359 nan 8.230 nan 0.000 0.518 389 S N -0.674 114.806 115.700 -0.367 0.000 2.744 389 S HA 0.526 4.992 4.470 -0.008 0.000 0.284 389 S C -1.805 172.702 174.600 -0.155 0.000 0.979 389 S CA -0.114 57.923 58.200 -0.272 0.000 0.870 389 S CB 0.653 63.615 63.200 -0.397 0.000 1.094 389 S HN 1.784 nan 8.310 nan 0.000 0.458 390 V N 1.271 121.172 119.914 -0.022 0.000 2.733 390 V HA 0.755 4.870 4.120 -0.008 0.000 0.306 390 V C -1.513 174.605 176.094 0.041 0.000 1.084 390 V CA -0.226 62.056 62.300 -0.030 0.000 0.905 390 V CB 1.853 33.625 31.823 -0.084 0.000 1.010 390 V HN 1.027 nan 8.190 nan 0.000 0.424 391 E N 5.806 125.990 120.200 -0.027 0.000 2.185 391 E HA 0.503 4.848 4.350 -0.008 0.000 0.261 391 E C -1.645 174.843 176.600 -0.187 0.000 0.879 391 E CA -0.248 56.130 56.400 -0.036 0.000 0.756 391 E CB 2.003 31.744 29.700 0.069 0.000 1.152 391 E HN 0.585 nan 8.360 nan 0.000 0.416 392 F N 2.588 122.543 119.950 0.009 0.000 2.421 392 F HA 0.508 5.030 4.527 -0.008 0.000 0.337 392 F C -0.224 175.481 175.800 -0.159 0.000 1.105 392 F CA -0.616 57.432 58.000 0.081 0.000 1.049 392 F CB 0.826 39.926 39.000 0.166 0.000 1.139 392 F HN 0.335 nan 8.300 nan 0.000 0.479 393 F N 2.779 123.059 119.950 0.550 0.000 2.540 393 F HA 0.509 5.031 4.527 -0.008 0.000 0.317 393 F C -0.897 175.196 175.800 0.488 0.000 1.104 393 F CA -1.051 57.222 58.000 0.456 0.000 0.913 393 F CB 1.913 41.123 39.000 0.352 0.000 1.170 393 F HN 0.255 nan 8.300 nan 0.000 0.450 394 F N 3.828 124.049 119.950 0.452 0.000 2.536 394 F HA 0.402 4.924 4.527 -0.008 0.000 0.322 394 F C 0.219 176.176 175.800 0.261 0.000 1.144 394 F CA -0.863 57.339 58.000 0.335 0.000 0.924 394 F CB 0.918 40.107 39.000 0.315 0.000 1.181 394 F HN 0.550 nan 8.300 nan 0.000 0.438 395 N N 3.874 122.330 118.700 -0.407 0.000 2.708 395 N HA -0.249 4.486 4.740 -0.008 0.000 0.249 395 N C -0.484 175.016 175.510 -0.016 0.000 1.097 395 N CA 1.607 54.463 53.050 -0.324 0.000 0.710 395 N CB -1.138 37.046 38.487 -0.504 0.000 1.032 395 N HN 0.798 nan 8.380 nan 0.000 0.551 396 D N -2.238 118.220 120.400 0.097 0.000 2.701 396 D HA -0.176 4.459 4.640 -0.008 0.000 0.235 396 D C 0.606 177.044 176.300 0.230 0.000 1.155 396 D CA 1.421 55.531 54.000 0.183 0.000 0.649 396 D CB -1.073 39.816 40.800 0.148 0.000 1.050 396 D HN 0.499 nan 8.370 nan 0.000 0.425 397 S N -1.747 114.082 115.700 0.215 0.000 3.325 397 S HA 0.335 4.800 4.470 -0.008 0.000 0.254 397 S C 0.627 175.338 174.600 0.185 0.000 1.084 397 S CA 0.141 58.436 58.200 0.159 0.000 0.786 397 S CB 0.795 64.103 63.200 0.180 0.000 0.849 397 S HN 0.439 nan 8.310 nan 0.000 0.483 398 I N -0.653 120.106 120.570 0.315 0.000 3.042 398 I HA 0.956 5.121 4.170 -0.008 0.000 0.310 398 I C -1.016 175.297 176.117 0.326 0.000 1.117 398 I CA -1.320 60.146 61.300 0.276 0.000 1.003 398 I CB 2.153 40.375 38.000 0.369 0.000 1.228 398 I HN 0.179 nan 8.210 nan 0.000 0.443 399 A N 3.014 125.893 122.820 0.098 0.000 2.435 399 A HA 0.868 5.183 4.320 -0.008 0.000 0.304 399 A C -1.739 175.757 177.584 -0.146 0.000 1.064 399 A CA -0.395 51.618 52.037 -0.039 0.000 0.727 399 A CB 1.366 20.235 19.000 -0.219 0.000 1.284 399 A HN 0.609 nan 8.150 nan 0.000 0.415 400 F N 1.098 120.966 119.950 -0.137 0.000 2.539 400 F HA 0.516 5.038 4.527 -0.008 0.000 0.328 400 F C 0.333 176.005 175.800 -0.213 0.000 1.148 400 F CA -0.100 57.845 58.000 -0.092 0.000 0.940 400 F CB 2.552 41.706 39.000 0.257 0.000 1.194 400 F HN 0.413 nan 8.300 nan 0.000 0.438 401 S N 4.061 119.550 115.700 -0.352 0.000 2.473 401 S HA 0.791 5.256 4.470 -0.008 0.000 0.307 401 S C -1.151 173.159 174.600 -0.483 0.000 1.094 401 S CA -0.579 57.476 58.200 -0.242 0.000 1.070 401 S CB 0.922 64.068 63.200 -0.090 0.000 1.019 401 S HN 0.344 nan 8.310 nan 0.000 0.480 402 F N 1.193 121.207 119.950 0.107 0.000 2.578 402 F HA 0.529 5.051 4.527 -0.008 0.000 0.311 402 F C 0.322 176.100 175.800 -0.036 0.000 1.094 402 F CA -1.116 56.931 58.000 0.077 0.000 0.923 402 F CB 1.304 40.388 39.000 0.139 0.000 1.230 402 F HN 0.169 nan 8.300 nan 0.000 0.450 403 R N 3.266 123.821 120.500 0.092 0.000 2.312 403 R HA 0.688 5.023 4.340 -0.008 0.000 0.311 403 R C -0.684 175.555 176.300 -0.102 0.000 1.004 403 R CA -0.520 55.479 56.100 -0.168 0.000 0.902 403 R CB 1.266 31.315 30.300 -0.417 0.000 1.073 403 R HN 0.855 nan 8.270 nan 0.000 0.457 404 I N -1.082 119.362 120.570 -0.210 0.000 2.865 404 I HA 0.448 4.613 4.170 -0.008 0.000 0.302 404 I C -0.754 175.196 176.117 -0.278 0.000 1.140 404 I CA -1.041 60.222 61.300 -0.061 0.000 1.021 404 I CB 2.546 40.540 38.000 -0.009 0.000 1.233 404 I HN 0.449 nan 8.210 nan 0.000 0.427 405 H N 2.193 121.114 119.070 -0.248 0.000 2.535 405 H HA 0.375 4.926 4.556 -0.008 0.000 0.232 405 H C -2.648 172.752 175.328 0.120 0.000 1.405 405 H CA -1.669 54.181 56.048 -0.330 0.000 1.224 405 H CB 0.113 29.493 29.762 -0.637 0.000 1.763 405 H HN 0.427 nan 8.280 nan 0.000 0.529 406 P HA 0.040 nan 4.420 nan 0.000 0.271 406 P C 0.465 177.903 177.300 0.229 0.000 1.216 406 P CA 0.013 63.241 63.100 0.213 0.000 0.771 406 P CB 1.773 33.502 31.700 0.048 0.000 0.864 407 E N 1.539 121.839 120.200 0.167 0.000 2.208 407 E HA -0.085 4.260 4.350 -0.008 0.000 0.193 407 E C 0.143 176.745 176.600 0.003 0.000 0.988 407 E CA 0.958 57.393 56.400 0.058 0.000 0.828 407 E CB 0.063 29.803 29.700 0.067 0.000 0.763 407 E HN 0.579 nan 8.360 nan 0.000 0.478 408 N N -1.049 117.685 118.700 0.056 0.000 2.509 408 N HA 0.243 4.978 4.740 -0.008 0.000 0.280 408 N C -1.329 174.232 175.510 0.084 0.000 1.306 408 N CA -0.665 52.416 53.050 0.052 0.000 0.782 408 N CB 2.288 40.817 38.487 0.070 0.000 1.493 408 N HN -0.240 nan 8.380 nan 0.000 0.498 409 V N 1.720 121.685 119.914 0.085 0.000 2.637 409 V HA 0.007 4.122 4.120 -0.008 0.000 0.296 409 V C -0.417 175.846 176.094 0.282 0.000 1.046 409 V CA 0.181 62.551 62.300 0.117 0.000 1.066 409 V CB -0.158 31.729 31.823 0.106 0.000 0.968 409 V HN 0.552 nan 8.190 nan 0.000 0.483 410 Y N 4.747 125.109 120.300 0.104 0.000 2.568 410 Y HA 0.136 4.681 4.550 -0.008 0.000 0.338 410 Y C 1.322 177.326 175.900 0.174 0.000 1.245 410 Y CA -0.933 57.245 58.100 0.131 0.000 1.667 410 Y CB -0.835 37.714 38.460 0.148 0.000 1.568 410 Y HN 0.832 nan 8.280 nan 0.000 0.471 411 N N 0.848 119.677 118.700 0.215 0.000 2.251 411 N HA 0.259 4.994 4.740 -0.008 0.000 0.217 411 N C -0.536 174.977 175.510 0.004 0.000 1.124 411 N CA 0.040 53.146 53.050 0.094 0.000 0.843 411 N CB 0.417 38.945 38.487 0.069 0.000 1.024 411 N HN 0.249 nan 8.380 nan 0.000 0.501 412 I N 1.094 121.667 120.570 0.005 0.000 2.498 412 I HA 0.352 4.518 4.170 -0.008 0.000 0.290 412 I C -1.448 174.635 176.117 -0.057 0.000 1.032 412 I CA -1.244 60.027 61.300 -0.049 0.000 1.073 412 I CB 2.250 40.219 38.000 -0.051 0.000 1.251 412 I HN 0.034 nan 8.210 nan 0.000 0.426 413 L N 6.831 128.008 121.223 -0.077 0.000 2.404 413 L HA 0.560 4.895 4.340 -0.008 0.000 0.272 413 L C -0.380 176.510 176.870 0.033 0.000 0.980 413 L CA -0.103 54.712 54.840 -0.042 0.000 0.836 413 L CB 1.731 43.707 42.059 -0.138 0.000 1.238 413 L HN 0.632 nan 8.230 nan 0.000 0.408 414 S N 4.376 120.082 115.700 0.010 0.000 2.509 414 S HA 0.959 5.425 4.470 -0.008 0.000 0.297 414 S C -0.702 173.930 174.600 0.053 0.000 1.118 414 S CA -0.558 57.646 58.200 0.007 0.000 1.074 414 S CB 1.808 64.969 63.200 -0.065 0.000 1.038 414 S HN 0.515 nan 8.310 nan 0.000 0.498 415 V N 1.824 121.798 119.914 0.100 0.000 2.876 415 V HA 0.716 4.831 4.120 -0.008 0.000 0.312 415 V C -0.593 175.531 176.094 0.050 0.000 1.085 415 V CA -0.836 61.518 62.300 0.091 0.000 0.945 415 V CB 1.918 33.850 31.823 0.183 0.000 1.017 415 V HN 1.046 nan 8.190 nan 0.000 0.428 416 K N 2.027 122.427 120.400 0.000 0.000 2.652 416 K HA 0.704 5.019 4.320 -0.008 0.000 0.249 416 K C -1.052 175.535 176.600 -0.022 0.000 0.986 416 K CA 0.036 56.318 56.287 -0.009 0.000 0.867 416 K CB 1.638 34.120 32.500 -0.030 0.000 1.201 416 K HN 1.012 nan 8.250 nan 0.000 0.450 417 S N 2.391 118.097 115.700 0.011 0.000 2.627 417 S HA 0.294 4.759 4.470 -0.008 0.000 0.268 417 S C -0.801 173.832 174.600 0.055 0.000 1.130 417 S CA -0.749 57.468 58.200 0.028 0.000 0.819 417 S CB 0.944 64.155 63.200 0.019 0.000 1.100 417 S HN 0.638 nan 8.310 nan 0.000 0.465 418 N N 0.704 119.446 118.700 0.070 0.000 2.356 418 N HA 0.182 4.917 4.740 -0.008 0.000 0.178 418 N C -0.501 175.052 175.510 0.071 0.000 1.075 418 N CA 0.483 53.570 53.050 0.062 0.000 0.889 418 N CB 0.268 38.787 38.487 0.054 0.000 0.999 418 N HN 0.573 nan 8.380 nan 0.000 0.464 419 Q N 1.149 121.008 119.800 0.099 0.000 2.533 419 Q HA 0.327 4.662 4.340 -0.008 0.000 0.251 419 Q C -1.243 174.842 176.000 0.141 0.000 0.966 419 Q CA -0.357 55.505 55.803 0.098 0.000 0.714 419 Q CB 2.314 31.105 28.738 0.088 0.000 1.284 419 Q HN -0.048 nan 8.270 nan 0.000 0.478 420 V N -0.721 119.261 119.914 0.114 0.000 2.962 420 V HA 0.763 4.878 4.120 -0.008 0.000 0.313 420 V C -0.947 175.196 176.094 0.082 0.000 1.099 420 V CA -0.993 61.386 62.300 0.131 0.000 0.971 420 V CB 2.625 34.514 31.823 0.111 0.000 1.028 420 V HN 0.551 nan 8.190 nan 0.000 0.430 421 K N 2.488 122.940 120.400 0.086 0.000 2.687 421 K HA 0.700 5.015 4.320 -0.008 0.000 0.249 421 K C -1.846 174.777 176.600 0.040 0.000 0.994 421 K CA -0.371 55.936 56.287 0.032 0.000 0.913 421 K CB 1.909 34.424 32.500 0.026 0.000 1.202 421 K HN 0.913 nan 8.250 nan 0.000 0.460 422 L N 3.412 124.629 121.223 -0.010 0.000 2.370 422 L HA 0.608 4.944 4.340 -0.008 0.000 0.266 422 L C -1.366 175.451 176.870 -0.087 0.000 1.002 422 L CA -0.119 54.726 54.840 0.008 0.000 0.818 422 L CB 1.514 43.612 42.059 0.064 0.000 1.325 422 L HN 0.747 nan 8.230 nan 0.000 0.418 423 E N 3.022 123.182 120.200 -0.066 0.000 2.413 423 E HA 0.658 5.003 4.350 -0.008 0.000 0.277 423 E C -1.915 174.580 176.600 -0.174 0.000 0.958 423 E CA -0.972 55.305 56.400 -0.205 0.000 0.779 423 E CB 2.506 32.005 29.700 -0.336 0.000 1.278 423 E HN 0.307 nan 8.360 nan 0.000 0.456 424 V N 1.604 121.346 119.914 -0.286 0.000 2.588 424 V HA 0.487 4.602 4.120 -0.008 0.000 0.304 424 V C -1.272 174.580 176.094 -0.404 0.000 1.042 424 V CA -0.719 61.454 62.300 -0.213 0.000 0.877 424 V CB 1.176 32.896 31.823 -0.172 0.000 0.996 424 V HN 0.585 nan 8.190 nan 0.000 0.425 425 F N 1.350 121.299 119.950 -0.001 0.000 2.482 425 F HA 0.486 5.008 4.527 -0.008 0.000 0.331 425 F C 0.627 176.454 175.800 0.046 0.000 1.115 425 F CA -0.664 57.335 58.000 -0.001 0.000 0.955 425 F CB 1.527 40.509 39.000 -0.030 0.000 1.136 425 F HN 0.454 nan 8.300 nan 0.000 0.452 426 E N 2.949 123.275 120.200 0.210 0.000 2.413 426 E HA 0.249 4.594 4.350 -0.008 0.000 0.263 426 E C -0.917 175.775 176.600 0.153 0.000 1.015 426 E CA 0.024 56.537 56.400 0.188 0.000 0.916 426 E CB 0.707 30.487 29.700 0.133 0.000 0.947 426 E HN 0.463 nan 8.360 nan 0.000 0.440 427 L N 2.875 124.171 121.223 0.122 0.000 2.329 427 L HA 0.307 4.643 4.340 -0.008 0.000 0.279 427 L C 0.241 177.137 176.870 0.042 0.000 1.014 427 L CA -0.658 54.172 54.840 -0.016 0.000 0.814 427 L CB 1.642 43.550 42.059 -0.253 0.000 1.257 427 L HN 0.585 nan 8.230 nan 0.000 0.424 428 E N 3.109 123.313 120.200 0.007 0.000 2.392 428 E HA -0.028 4.317 4.350 -0.008 0.000 0.264 428 E C -0.386 176.297 176.600 0.138 0.000 1.024 428 E CA -0.387 56.055 56.400 0.070 0.000 0.903 428 E CB 0.768 30.505 29.700 0.061 0.000 0.963 428 E HN 0.472 nan 8.360 nan 0.000 0.432 429 N N 4.680 123.472 118.700 0.152 0.000 2.430 429 N HA 0.008 4.743 4.740 -0.008 0.000 0.265 429 N C 0.985 176.543 175.510 0.079 0.000 1.100 429 N CA -0.077 53.078 53.050 0.175 0.000 0.961 429 N CB 0.592 39.198 38.487 0.198 0.000 1.075 429 N HN 0.608 nan 8.380 nan 0.000 0.478 430 I N 0.785 121.310 120.570 -0.075 0.000 3.111 430 I HA 0.084 4.249 4.170 -0.008 0.000 0.272 430 I C 0.704 176.622 176.117 -0.332 0.000 1.268 430 I CA 0.095 61.264 61.300 -0.218 0.000 1.467 430 I CB -0.118 37.634 38.000 -0.414 0.000 1.087 430 I HN 0.402 nan 8.210 nan 0.000 0.467 431 W N 0.978 122.345 121.300 0.113 0.000 2.525 431 W HA 0.398 5.053 4.660 -0.008 0.000 0.288 431 W C 0.746 177.290 176.519 0.042 0.000 1.200 431 W CA -0.231 57.146 57.345 0.055 0.000 1.349 431 W CB 0.112 29.593 29.460 0.036 0.000 1.102 431 W HN 0.100 nan 8.180 nan 0.000 0.558 432 L N 0.000 121.373 121.223 0.251 0.000 2.949 432 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 432 L CA 0.000 54.932 54.840 0.153 0.000 0.813 432 L CB 0.000 42.149 42.059 0.150 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502