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 2rdx_1_D DATA FIRST_RESID 0 DATA SEQUENCE SLRITRIRLY KTDLPYVDGS YGWGAGNAIT VARASVVVID TDAGLQGCGE DATA SEQUENCE FTPCGENYMI AHSEGVDAFA RLAAPQLLGQ DPRQVARMER LMDHLVQGHG DATA SEQUENCE YAKAPFDAAF WDILGQATGQ PVWMLLGGKL CDGAPMYRVA PQRSEAETRA DATA SEQUENCE ELARHRAAGY RQFQIKVGAD WQSDIDRIRA CLPLLEPGEK AMADANQGWR DATA SEQUENCE VDNAIRLARA TRDLDYILEQ PCRSYEECQQ VRRVADQPMK LDECVTGLHM DATA SEQUENCE AQRIVADRGA EICCLKISNL GGLSKARRTR DFLIDNRMPV VAEDSWGGEI DATA SEQUENCE ASAAVAHFAA STPEEFLINS TDLMNYNTRS TGLGGPTVHQ GRLYASDTPG DATA SEQUENCE LGVTPDFNSL GAPVADWAL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.585 174.600 -0.024 0.000 1.055 0 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 0 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 1 L N 3.912 125.117 121.223 -0.030 0.000 2.482 1 L HA 0.720 5.060 4.340 -0.001 0.000 0.263 1 L C -1.190 175.664 176.870 -0.025 0.000 0.957 1 L CA -0.143 54.684 54.840 -0.022 0.000 0.836 1 L CB 2.039 44.084 42.059 -0.023 0.000 1.324 1 L HN 0.822 nan 8.230 nan 0.000 0.406 2 R N 4.650 125.144 120.500 -0.009 0.000 2.621 2 R HA 0.620 4.959 4.340 -0.001 0.000 0.292 2 R C -1.009 175.301 176.300 0.017 0.000 0.969 2 R CA -0.886 55.211 56.100 -0.006 0.000 0.887 2 R CB 2.100 32.399 30.300 -0.002 0.000 1.180 2 R HN 0.551 nan 8.270 nan 0.000 0.450 3 I N 2.526 123.110 120.570 0.024 0.000 2.452 3 I HA -0.026 4.144 4.170 -0.001 0.000 0.287 3 I C 1.461 177.618 176.117 0.066 0.000 1.079 3 I CA 0.414 61.754 61.300 0.067 0.000 1.387 3 I CB 1.229 39.288 38.000 0.098 0.000 1.404 3 I HN 0.820 nan 8.210 nan 0.000 0.522 4 T N 2.868 117.468 114.554 0.077 0.000 2.990 4 T HA 0.208 4.558 4.350 -0.001 0.000 0.249 4 T C 0.703 175.460 174.700 0.095 0.000 1.039 4 T CA -0.181 61.962 62.100 0.072 0.000 1.036 4 T CB 0.355 69.256 68.868 0.056 0.000 0.994 4 T HN 0.550 nan 8.240 nan 0.000 0.489 5 R N -0.035 120.538 120.500 0.122 0.000 2.535 5 R HA 0.664 5.003 4.340 -0.001 0.000 0.274 5 R C -2.167 174.251 176.300 0.197 0.000 1.090 5 R CA -0.741 55.450 56.100 0.152 0.000 0.930 5 R CB 1.606 31.980 30.300 0.122 0.000 1.223 5 R HN 0.240 nan 8.270 nan 0.000 0.441 6 I N 3.619 124.351 120.570 0.270 0.000 2.436 6 I HA 0.502 4.672 4.170 -0.001 0.000 0.289 6 I C -0.329 176.030 176.117 0.404 0.000 1.010 6 I CA -0.670 60.827 61.300 0.328 0.000 1.098 6 I CB 2.011 40.212 38.000 0.335 0.000 1.266 6 I HN 0.424 nan 8.210 nan 0.000 0.434 7 R N 4.921 125.590 120.500 0.282 0.000 2.686 7 R HA 0.689 5.028 4.340 -0.001 0.000 0.286 7 R C -1.555 174.824 176.300 0.131 0.000 0.969 7 R CA -1.022 55.168 56.100 0.150 0.000 0.898 7 R CB 2.689 33.036 30.300 0.078 0.000 1.183 7 R HN 0.354 nan 8.270 nan 0.000 0.456 8 L N 2.759 123.985 121.223 0.005 0.000 2.322 8 L HA 0.500 4.840 4.340 -0.001 0.000 0.281 8 L C -1.632 175.135 176.870 -0.172 0.000 1.014 8 L CA -0.373 54.498 54.840 0.052 0.000 0.815 8 L CB 1.102 43.289 42.059 0.214 0.000 1.247 8 L HN 0.496 nan 8.230 nan 0.000 0.421 9 Y N 3.356 123.697 120.300 0.068 0.000 2.524 9 Y HA 0.654 5.203 4.550 -0.000 0.000 0.344 9 Y C -0.303 175.627 175.900 0.051 0.000 1.012 9 Y CA -0.718 57.414 58.100 0.054 0.000 1.068 9 Y CB 2.071 40.554 38.460 0.038 0.000 1.249 9 Y HN 0.390 nan 8.280 nan 0.000 0.468 10 K N 1.246 121.765 120.400 0.197 0.000 2.482 10 K HA 0.635 4.955 4.320 -0.001 0.000 0.251 10 K C -1.266 175.403 176.600 0.116 0.000 0.936 10 K CA -0.767 55.600 56.287 0.133 0.000 0.791 10 K CB 2.522 35.084 32.500 0.104 0.000 1.213 10 K HN 0.635 nan 8.250 nan 0.000 0.428 11 T N 0.927 115.533 114.554 0.087 0.000 2.894 11 T HA 0.228 4.578 4.350 -0.001 0.000 0.309 11 T C -1.790 172.945 174.700 0.058 0.000 1.208 11 T CA -0.751 61.390 62.100 0.069 0.000 1.016 11 T CB 1.316 70.218 68.868 0.057 0.000 1.192 11 T HN 0.384 nan 8.240 nan 0.000 0.491 12 D N 2.662 123.096 120.400 0.057 0.000 2.264 12 D HA 0.407 5.047 4.640 -0.001 0.000 0.250 12 D C -0.347 175.994 176.300 0.068 0.000 1.113 12 D CA 0.003 54.040 54.000 0.061 0.000 0.871 12 D CB 1.106 41.941 40.800 0.058 0.000 1.167 12 D HN 0.343 nan 8.370 nan 0.000 0.447 13 L N 4.602 125.880 121.223 0.092 0.000 2.337 13 L HA 0.331 4.671 4.340 -0.001 0.000 0.269 13 L C -2.342 174.631 176.870 0.172 0.000 1.018 13 L CA -1.861 53.051 54.840 0.121 0.000 0.876 13 L CB 1.527 43.670 42.059 0.141 0.000 1.236 13 L HN 0.026 nan 8.230 nan 0.000 0.436 14 P HA 0.027 nan 4.420 nan 0.000 0.275 14 P C -0.968 176.483 177.300 0.252 0.000 1.228 14 P CA -0.234 62.968 63.100 0.170 0.000 0.786 14 P CB 0.439 32.204 31.700 0.109 0.000 0.927 15 Y N 3.006 123.409 120.300 0.171 0.000 2.411 15 Y HA 0.051 4.600 4.550 -0.000 0.000 0.333 15 Y C 1.543 177.548 175.900 0.175 0.000 1.186 15 Y CA -0.076 58.165 58.100 0.236 0.000 1.381 15 Y CB 0.700 39.309 38.460 0.247 0.000 1.273 15 Y HN 0.154 nan 8.280 nan 0.000 0.546 16 V N 4.047 123.691 119.914 -0.450 0.000 2.626 16 V HA -0.158 3.962 4.120 -0.001 0.000 0.252 16 V C 0.454 176.303 176.094 -0.409 0.000 1.067 16 V CA 2.412 64.494 62.300 -0.363 0.000 1.081 16 V CB -0.236 31.433 31.823 -0.258 0.000 0.686 16 V HN 0.847 nan 8.190 nan 0.000 0.468 17 D N -0.943 118.998 120.400 -0.766 0.000 2.755 17 D HA 0.380 5.020 4.640 -0.001 0.000 0.257 17 D C 1.152 177.463 176.300 0.018 0.000 1.291 17 D CA 0.840 54.673 54.000 -0.277 0.000 0.836 17 D CB 0.578 41.306 40.800 -0.119 0.000 1.059 17 D HN 0.453 nan 8.370 nan 0.000 0.486 18 G N 1.541 110.376 108.800 0.059 0.000 4.886 18 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.305 18 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.305 18 G C 0.362 175.469 174.900 0.345 0.000 1.483 18 G CA 0.304 45.512 45.100 0.180 0.000 1.029 18 G HN 0.449 nan 8.290 nan 0.000 0.746 19 S N -0.372 115.540 115.700 0.353 0.000 2.519 19 S HA 0.632 5.101 4.470 -0.001 0.000 0.309 19 S C -1.054 173.695 174.600 0.248 0.000 1.100 19 S CA -0.299 58.057 58.200 0.259 0.000 1.059 19 S CB 1.251 64.515 63.200 0.107 0.000 1.008 19 S HN 1.027 nan 8.310 nan 0.000 0.478 20 Y N 3.605 123.807 120.300 -0.163 0.000 2.353 20 Y HA 0.578 5.127 4.550 -0.001 0.000 0.340 20 Y C 0.437 176.219 175.900 -0.196 0.000 0.972 20 Y CA -0.449 57.420 58.100 -0.384 0.000 1.157 20 Y CB 0.790 38.656 38.460 -0.991 0.000 1.157 20 Y HN 0.749 nan 8.280 nan 0.000 0.495 21 G N 7.617 116.122 108.800 -0.491 0.000 2.329 21 G HA2 0.313 4.273 3.960 -0.001 0.000 0.309 21 G HA3 0.313 4.273 3.960 -0.001 0.000 0.309 21 G C -1.326 173.281 174.900 -0.488 0.000 1.110 21 G CA -0.630 44.216 45.100 -0.422 0.000 0.923 21 G HN 0.745 nan 8.290 nan 0.000 0.430 22 W N 2.748 123.805 121.300 -0.405 0.000 2.819 22 W HA 0.637 5.296 4.660 -0.001 0.000 0.337 22 W C 0.436 176.858 176.519 -0.162 0.000 1.077 22 W CA -0.959 56.210 57.345 -0.293 0.000 1.226 22 W CB 0.605 29.937 29.460 -0.214 0.000 1.419 22 W HN 1.329 nan 8.180 nan 0.000 0.502 23 G N 1.395 110.252 108.800 0.096 0.000 2.547 23 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.271 23 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.271 23 G C -0.032 174.763 174.900 -0.174 0.000 1.209 23 G CA 0.666 45.767 45.100 0.003 0.000 0.959 23 G HN 1.586 nan 8.290 nan 0.000 0.563 24 A N 0.607 123.316 122.820 -0.185 0.000 3.037 24 A HA 0.644 4.963 4.320 -0.001 0.000 0.272 24 A C 1.953 179.405 177.584 -0.220 0.000 1.723 24 A CA 1.534 53.481 52.037 -0.150 0.000 1.413 24 A CB -1.256 17.697 19.000 -0.077 0.000 1.112 24 A HN 2.859 nan 8.150 nan 0.000 0.606 25 G N 0.938 109.592 108.800 -0.242 0.000 2.168 25 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.263 25 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.263 25 G C 0.112 174.796 174.900 -0.361 0.000 0.977 25 G CA 0.170 45.123 45.100 -0.246 0.000 0.659 25 G HN 0.673 nan 8.290 nan 0.000 0.533 26 N N 0.897 119.230 118.700 -0.612 0.000 2.530 26 N HA 0.542 5.282 4.740 -0.001 0.000 0.273 26 N C 0.133 175.203 175.510 -0.733 0.000 1.173 26 N CA 0.928 53.485 53.050 -0.822 0.000 0.967 26 N CB 1.500 39.050 38.487 -1.563 0.000 1.109 26 N HN 0.806 nan 8.380 nan 0.000 0.453 27 A N 2.385 124.944 122.820 -0.434 0.000 2.359 27 A HA 0.474 4.793 4.320 -0.001 0.000 0.303 27 A C -0.609 176.911 177.584 -0.107 0.000 1.066 27 A CA -0.745 51.149 52.037 -0.239 0.000 0.730 27 A CB 1.102 20.009 19.000 -0.154 0.000 1.211 27 A HN 0.648 nan 8.150 nan 0.000 0.439 28 I N 3.119 123.663 120.570 -0.044 0.000 2.389 28 I HA 0.498 4.668 4.170 -0.001 0.000 0.288 28 I C 0.214 176.325 176.117 -0.010 0.000 0.999 28 I CA 0.026 61.298 61.300 -0.048 0.000 1.129 28 I CB 1.992 39.895 38.000 -0.162 0.000 1.288 28 I HN 0.652 nan 8.210 nan 0.000 0.444 29 T N 5.476 120.052 114.554 0.036 0.000 2.999 29 T HA 0.289 4.639 4.350 -0.001 0.000 0.247 29 T C 0.064 174.840 174.700 0.127 0.000 1.012 29 T CA 0.365 62.536 62.100 0.117 0.000 1.048 29 T CB 0.236 69.161 68.868 0.096 0.000 1.020 29 T HN 0.370 nan 8.240 nan 0.000 0.478 30 V N 1.976 121.931 119.914 0.069 0.000 2.623 30 V HA 0.823 4.943 4.120 -0.001 0.000 0.304 30 V C -0.497 175.612 176.094 0.025 0.000 1.054 30 V CA -1.070 61.275 62.300 0.074 0.000 0.882 30 V CB 1.397 33.258 31.823 0.065 0.000 1.002 30 V HN 0.458 nan 8.190 nan 0.000 0.424 31 A N 5.149 127.996 122.820 0.045 0.000 2.325 31 A HA 0.859 5.179 4.320 -0.001 0.000 0.333 31 A C -0.280 177.324 177.584 0.033 0.000 1.155 31 A CA -0.709 51.324 52.037 -0.008 0.000 0.814 31 A CB 1.184 20.173 19.000 -0.019 0.000 1.206 31 A HN 0.617 nan 8.150 nan 0.000 0.482 32 R N 1.471 121.969 120.500 -0.003 0.000 2.215 32 R HA 0.527 4.866 4.340 -0.001 0.000 0.336 32 R C -0.271 176.020 176.300 -0.016 0.000 0.996 32 R CA -0.103 56.006 56.100 0.015 0.000 0.847 32 R CB 0.930 31.250 30.300 0.033 0.000 1.127 32 R HN 0.857 nan 8.270 nan 0.000 0.465 33 A N 2.616 125.442 122.820 0.011 0.000 2.327 33 A HA 0.475 4.795 4.320 -0.001 0.000 0.283 33 A C -0.350 177.257 177.584 0.039 0.000 1.127 33 A CA -0.214 51.821 52.037 -0.003 0.000 0.810 33 A CB 0.708 19.716 19.000 0.013 0.000 1.066 33 A HN 0.639 nan 8.150 nan 0.000 0.492 34 S N 0.776 116.509 115.700 0.054 0.000 2.478 34 S HA 0.546 5.016 4.470 -0.001 0.000 0.312 34 S C -0.643 174.019 174.600 0.103 0.000 1.094 34 S CA -0.494 57.778 58.200 0.120 0.000 1.081 34 S CB 1.413 64.729 63.200 0.193 0.000 1.007 34 S HN 0.565 nan 8.310 nan 0.000 0.475 35 V N 3.820 123.800 119.914 0.110 0.000 2.448 35 V HA 0.465 4.585 4.120 -0.001 0.000 0.295 35 V C -0.392 175.754 176.094 0.087 0.000 1.025 35 V CA -0.669 61.670 62.300 0.065 0.000 0.859 35 V CB 1.900 33.730 31.823 0.012 0.000 0.988 35 V HN 0.674 nan 8.190 nan 0.000 0.431 36 V N 5.748 125.628 119.914 -0.057 0.000 2.394 36 V HA 0.495 4.614 4.120 -0.001 0.000 0.282 36 V C -0.204 175.844 176.094 -0.077 0.000 1.031 36 V CA -0.459 61.738 62.300 -0.172 0.000 0.881 36 V CB 1.884 33.310 31.823 -0.662 0.000 0.982 36 V HN 0.603 nan 8.190 nan 0.000 0.451 37 V N 6.483 126.442 119.914 0.075 0.000 2.448 37 V HA 0.526 4.646 4.120 -0.001 0.000 0.295 37 V C -0.276 175.897 176.094 0.132 0.000 1.025 37 V CA -0.411 61.969 62.300 0.134 0.000 0.859 37 V CB 1.852 33.871 31.823 0.327 0.000 0.988 37 V HN 0.644 nan 8.190 nan 0.000 0.431 38 I N 3.932 124.563 120.570 0.103 0.000 2.410 38 I HA 0.445 4.615 4.170 -0.001 0.000 0.286 38 I C -0.774 175.429 176.117 0.143 0.000 1.009 38 I CA -0.441 60.940 61.300 0.135 0.000 1.111 38 I CB 1.873 39.960 38.000 0.144 0.000 1.262 38 I HN 0.511 nan 8.210 nan 0.000 0.443 39 D N 4.602 125.089 120.400 0.144 0.000 2.193 39 D HA 0.491 5.131 4.640 -0.001 0.000 0.249 39 D C 0.144 176.506 176.300 0.103 0.000 1.034 39 D CA 0.119 54.189 54.000 0.117 0.000 0.902 39 D CB 2.567 43.430 40.800 0.106 0.000 1.182 39 D HN 0.566 nan 8.370 nan 0.000 0.436 40 T N -2.523 112.078 114.554 0.080 0.000 2.907 40 T HA 0.259 4.608 4.350 -0.001 0.000 0.290 40 T C 0.670 175.396 174.700 0.044 0.000 1.066 40 T CA -0.779 61.358 62.100 0.061 0.000 1.012 40 T CB 1.638 70.538 68.868 0.054 0.000 1.184 40 T HN 0.213 nan 8.240 nan 0.000 0.522 41 D N 0.459 120.878 120.400 0.032 0.000 2.312 41 D HA 0.054 4.693 4.640 -0.001 0.000 0.211 41 D C 1.579 177.891 176.300 0.018 0.000 0.964 41 D CA 0.805 54.819 54.000 0.023 0.000 0.877 41 D CB -0.513 40.296 40.800 0.016 0.000 0.924 41 D HN 0.691 nan 8.370 nan 0.000 0.515 42 A N -0.277 122.554 122.820 0.018 0.000 2.379 42 A HA 0.583 4.902 4.320 -0.001 0.000 0.236 42 A C 1.725 179.321 177.584 0.020 0.000 1.272 42 A CA 0.288 52.334 52.037 0.015 0.000 0.886 42 A CB -0.561 18.445 19.000 0.010 0.000 0.962 42 A HN 0.475 nan 8.150 nan 0.000 0.504 43 G N -0.729 108.087 108.800 0.027 0.000 2.147 43 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.244 43 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.244 43 G C -0.047 174.876 174.900 0.039 0.000 1.005 43 G CA 0.303 45.422 45.100 0.032 0.000 0.713 43 G HN 0.464 nan 8.290 nan 0.000 0.515 44 L N 0.271 121.519 121.223 0.043 0.000 2.275 44 L HA 0.561 4.901 4.340 -0.001 0.000 0.288 44 L C 0.517 177.427 176.870 0.068 0.000 1.046 44 L CA -0.476 54.393 54.840 0.049 0.000 0.805 44 L CB 1.735 43.819 42.059 0.041 0.000 1.193 44 L HN 0.285 nan 8.230 nan 0.000 0.426 45 Q N 1.946 121.790 119.800 0.074 0.000 2.333 45 Q HA 0.597 4.937 4.340 -0.001 0.000 0.267 45 Q C -0.598 175.450 176.000 0.081 0.000 1.012 45 Q CA -0.559 55.300 55.803 0.092 0.000 0.824 45 Q CB 2.292 31.098 28.738 0.115 0.000 1.290 45 Q HN 0.791 nan 8.270 nan 0.000 0.449 46 G N 1.207 110.057 108.800 0.083 0.000 2.454 46 G HA2 0.668 4.628 3.960 -0.001 0.000 0.329 46 G HA3 0.668 4.628 3.960 -0.001 0.000 0.329 46 G C -0.880 174.031 174.900 0.018 0.000 1.177 46 G CA -0.467 44.667 45.100 0.058 0.000 0.951 46 G HN 0.868 nan 8.290 nan 0.000 0.485 47 C N -0.714 118.577 119.300 -0.016 0.000 3.086 47 C HA 1.045 5.505 4.460 -0.001 0.000 0.311 47 C C 0.217 175.165 174.990 -0.069 0.000 1.260 47 C CA -0.200 58.782 59.018 -0.060 0.000 1.426 47 C CB 1.357 29.046 27.740 -0.085 0.000 1.826 47 C HN 1.399 nan 8.230 nan 0.000 0.474 48 G N 0.726 109.468 108.800 -0.097 0.000 2.704 48 G HA2 0.683 4.642 3.960 -0.001 0.000 0.293 48 G HA3 0.683 4.642 3.960 -0.001 0.000 0.293 48 G C -2.219 172.653 174.900 -0.047 0.000 1.421 48 G CA -0.280 44.777 45.100 -0.072 0.000 0.870 48 G HN 1.132 nan 8.290 nan 0.000 0.492 49 E N -0.133 120.074 120.200 0.011 0.000 2.308 49 E HA 0.569 4.918 4.350 -0.001 0.000 0.275 49 E C -2.103 174.594 176.600 0.161 0.000 0.890 49 E CA -0.812 55.620 56.400 0.055 0.000 0.754 49 E CB 2.458 32.167 29.700 0.015 0.000 1.207 49 E HN 0.340 nan 8.360 nan 0.000 0.426 50 F N 2.895 122.872 119.950 0.044 0.000 2.493 50 F HA 0.548 5.075 4.527 -0.000 0.000 0.329 50 F C -1.410 174.449 175.800 0.097 0.000 1.126 50 F CA -0.285 57.764 58.000 0.080 0.000 0.937 50 F CB 2.071 41.142 39.000 0.119 0.000 1.146 50 F HN 0.242 nan 8.300 nan 0.000 0.442 51 T N 8.031 122.204 114.554 -0.634 0.000 2.890 51 T HA 0.408 4.758 4.350 -0.001 0.000 0.295 51 T C -2.929 171.377 174.700 -0.657 0.000 0.993 51 T CA -1.220 60.526 62.100 -0.590 0.000 0.979 51 T CB 1.914 70.711 68.868 -0.118 0.000 0.967 51 T HN 0.345 nan 8.240 nan 0.000 0.441 52 P HA 0.262 nan 4.420 nan 0.000 0.276 52 P C 0.644 177.763 177.300 -0.301 0.000 1.244 52 P CA -0.532 62.365 63.100 -0.338 0.000 0.801 52 P CB 1.137 32.735 31.700 -0.170 0.000 1.006 53 C N 2.080 121.124 119.300 -0.426 0.000 2.543 53 C HA 0.252 4.712 4.460 -0.001 0.000 0.281 53 C C 1.411 176.045 174.990 -0.592 0.000 1.276 53 C CA 1.463 59.944 59.018 -0.894 0.000 1.700 53 C CB -1.201 25.765 27.740 -1.290 0.000 2.093 53 C HN 0.703 nan 8.230 nan 0.000 0.488 54 G N -0.837 107.723 108.800 -0.400 0.000 2.498 54 G HA2 0.455 4.415 3.960 -0.001 0.000 0.312 54 G HA3 0.455 4.415 3.960 -0.001 0.000 0.312 54 G C 0.140 175.108 174.900 0.113 0.000 1.230 54 G CA -0.086 45.064 45.100 0.084 0.000 0.968 54 G HN 0.414 nan 8.290 nan 0.000 0.481 55 E N 0.542 120.832 120.200 0.150 0.000 2.347 55 E HA -0.110 4.240 4.350 -0.001 0.000 0.196 55 E C 1.112 177.805 176.600 0.155 0.000 1.008 55 E CA 0.795 57.281 56.400 0.144 0.000 0.852 55 E CB 0.234 30.007 29.700 0.120 0.000 0.783 55 E HN 0.627 nan 8.360 nan 0.000 0.505 56 N N -0.553 118.280 118.700 0.222 0.000 2.214 56 N HA -0.081 4.658 4.740 -0.001 0.000 0.214 56 N C 1.120 176.802 175.510 0.288 0.000 1.132 56 N CA -0.205 52.972 53.050 0.211 0.000 0.856 56 N CB -0.444 38.154 38.487 0.185 0.000 1.020 56 N HN 0.068 nan 8.380 nan 0.000 0.509 57 Y N 2.058 122.402 120.300 0.074 0.000 2.220 57 Y HA 0.187 4.737 4.550 -0.000 0.000 0.291 57 Y C 0.929 176.758 175.900 -0.118 0.000 1.129 57 Y CA 0.883 58.879 58.100 -0.174 0.000 1.161 57 Y CB 0.217 38.312 38.460 -0.608 0.000 0.997 57 Y HN 0.152 nan 8.280 nan 0.000 0.522 58 M N -1.758 117.754 119.600 -0.145 0.000 2.948 58 M HA 0.356 4.835 4.480 -0.001 0.000 0.278 58 M C -0.792 175.437 176.300 -0.118 0.000 1.293 58 M CA -1.034 54.144 55.300 -0.202 0.000 0.777 58 M CB 1.578 34.036 32.600 -0.236 0.000 1.713 58 M HN -0.238 nan 8.290 nan 0.000 0.444 59 I N 1.761 122.252 120.570 -0.131 0.000 2.366 59 I HA 0.483 4.652 4.170 -0.001 0.000 0.302 59 I C -0.294 175.647 176.117 -0.293 0.000 1.194 59 I CA 0.178 61.400 61.300 -0.129 0.000 1.667 59 I CB -0.703 37.247 38.000 -0.084 0.000 1.501 59 I HN 0.679 nan 8.210 nan 0.000 0.776 60 A N 4.548 127.125 122.820 -0.405 0.000 2.580 60 A HA 0.689 5.009 4.320 -0.001 0.000 0.301 60 A C -1.113 176.303 177.584 -0.280 0.000 1.054 60 A CA -0.695 50.770 52.037 -0.953 0.000 0.751 60 A CB 0.910 19.550 19.000 -0.599 0.000 1.275 60 A HN 0.774 nan 8.150 nan 0.000 0.403 61 H N -1.207 117.645 119.070 -0.362 0.000 3.037 61 H HA 0.689 5.244 4.556 -0.001 0.000 0.355 61 H C 0.814 176.342 175.328 0.333 0.000 1.263 61 H CA -0.163 55.930 56.048 0.076 0.000 1.129 61 H CB 1.096 30.895 29.762 0.062 0.000 1.861 61 H HN 0.747 nan 8.280 nan 0.000 0.546 62 S N 0.020 115.865 115.700 0.241 0.000 2.402 62 S HA -0.152 4.318 4.470 -0.001 0.000 0.229 62 S C 1.199 175.906 174.600 0.178 0.000 1.021 62 S CA 1.093 59.415 58.200 0.203 0.000 0.974 62 S CB -0.221 63.041 63.200 0.104 0.000 0.800 62 S HN 0.663 nan 8.310 nan 0.000 0.484 63 E N 1.474 121.772 120.200 0.162 0.000 2.285 63 E HA 0.078 4.428 4.350 -0.001 0.000 0.194 63 E C 2.099 178.753 176.600 0.091 0.000 0.997 63 E CA 0.771 57.279 56.400 0.181 0.000 0.845 63 E CB -0.756 29.140 29.700 0.327 0.000 0.782 63 E HN 0.690 nan 8.360 nan 0.000 0.491 64 G N 0.838 109.511 108.800 -0.213 0.000 2.471 64 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.219 64 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.219 64 G C 1.742 176.717 174.900 0.124 0.000 1.125 64 G CA 0.549 45.647 45.100 -0.003 0.000 0.775 64 G HN 0.169 nan 8.290 nan 0.000 0.548 65 V N 1.507 121.541 119.914 0.200 0.000 2.358 65 V HA -0.144 3.975 4.120 -0.001 0.000 0.246 65 V C 2.531 178.800 176.094 0.291 0.000 1.047 65 V CA 2.150 64.602 62.300 0.253 0.000 1.035 65 V CB -0.513 31.505 31.823 0.325 0.000 0.658 65 V HN 0.281 nan 8.190 nan 0.000 0.452 66 D N 1.156 121.701 120.400 0.242 0.000 2.104 66 D HA -0.160 4.480 4.640 -0.001 0.000 0.194 66 D C 2.205 178.629 176.300 0.207 0.000 0.994 66 D CA 1.726 55.870 54.000 0.240 0.000 0.830 66 D CB -0.502 40.415 40.800 0.194 0.000 0.959 66 D HN 0.437 nan 8.370 nan 0.000 0.452 67 A N 0.096 123.016 122.820 0.166 0.000 1.902 67 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 67 A C 2.073 179.691 177.584 0.057 0.000 1.181 67 A CA 1.170 53.274 52.037 0.112 0.000 0.623 67 A CB -0.989 18.079 19.000 0.114 0.000 0.818 67 A HN 0.287 nan 8.150 nan 0.000 0.443 68 F N 0.981 120.882 119.950 -0.082 0.000 2.113 68 F HA 0.016 4.542 4.527 -0.001 0.000 0.297 68 F C 2.486 178.168 175.800 -0.196 0.000 1.103 68 F CA 1.157 59.047 58.000 -0.184 0.000 1.248 68 F CB -0.569 38.291 39.000 -0.233 0.000 0.999 68 F HN 0.231 nan 8.300 nan 0.000 0.475 69 A N 0.793 123.502 122.820 -0.186 0.000 1.933 69 A HA -0.187 4.133 4.320 -0.001 0.000 0.218 69 A C 2.354 179.637 177.584 -0.502 0.000 1.175 69 A CA 1.642 53.483 52.037 -0.327 0.000 0.628 69 A CB -0.761 18.362 19.000 0.205 0.000 0.814 69 A HN 0.470 nan 8.150 nan 0.000 0.444 70 R N -1.039 119.415 120.500 -0.076 0.000 2.096 70 R HA -0.024 4.316 4.340 -0.001 0.000 0.235 70 R C 2.087 178.302 176.300 -0.141 0.000 1.127 70 R CA 1.315 57.465 56.100 0.083 0.000 0.968 70 R CB -0.376 30.026 30.300 0.171 0.000 0.861 70 R HN 0.562 nan 8.270 nan 0.000 0.440 71 L N -0.510 120.545 121.223 -0.280 0.000 2.102 71 L HA -0.028 4.312 4.340 -0.001 0.000 0.202 71 L C 2.197 178.792 176.870 -0.459 0.000 1.076 71 L CA 1.113 55.767 54.840 -0.311 0.000 0.761 71 L CB -0.150 41.737 42.059 -0.288 0.000 0.921 71 L HN 0.181 nan 8.230 nan 0.000 0.444 72 A N -1.049 121.313 122.820 -0.763 0.000 1.956 72 A HA 0.139 4.459 4.320 -0.001 0.000 0.212 72 A C 2.309 179.477 177.584 -0.694 0.000 1.188 72 A CA 0.829 52.376 52.037 -0.817 0.000 0.675 72 A CB -0.420 17.735 19.000 -1.408 0.000 0.845 72 A HN 0.408 nan 8.150 nan 0.000 0.455 73 A N 0.868 123.171 122.820 -0.863 0.000 1.940 73 A HA -0.045 4.274 4.320 -0.001 0.000 0.219 73 A C 0.079 177.323 177.584 -0.567 0.000 1.176 73 A CA 1.936 53.497 52.037 -0.793 0.000 0.631 73 A CB -1.611 16.551 19.000 -1.397 0.000 0.814 73 A HN 0.437 nan 8.150 nan 0.000 0.446 74 P HA -0.151 nan 4.420 nan 0.000 0.218 74 P C 1.277 178.486 177.300 -0.151 0.000 1.148 74 P CA 1.066 64.038 63.100 -0.214 0.000 0.822 74 P CB -0.041 31.581 31.700 -0.130 0.000 0.784 75 Q N -1.172 118.509 119.800 -0.198 0.000 2.389 75 Q HA 0.091 4.431 4.340 -0.001 0.000 0.204 75 Q C 1.932 177.861 176.000 -0.119 0.000 0.944 75 Q CA 0.784 56.503 55.803 -0.140 0.000 0.908 75 Q CB -0.275 28.372 28.738 -0.151 0.000 1.002 75 Q HN 0.393 nan 8.270 nan 0.000 0.493 76 L N 0.042 121.185 121.223 -0.133 0.000 2.477 76 L HA 0.131 4.471 4.340 -0.001 0.000 0.220 76 L C 0.705 177.563 176.870 -0.020 0.000 1.106 76 L CA -0.084 54.716 54.840 -0.067 0.000 0.851 76 L CB 0.098 42.149 42.059 -0.013 0.000 0.994 76 L HN 0.073 nan 8.230 nan 0.000 0.462 77 L N 0.397 121.609 121.223 -0.018 0.000 2.453 77 L HA 0.147 4.487 4.340 -0.001 0.000 0.272 77 L C 1.395 178.264 176.870 -0.003 0.000 1.182 77 L CA 0.812 55.661 54.840 0.016 0.000 0.858 77 L CB 0.355 42.433 42.059 0.031 0.000 1.120 77 L HN 0.340 nan 8.230 nan 0.000 0.474 78 G N 1.131 109.934 108.800 0.004 0.000 2.217 78 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.246 78 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.246 78 G C 0.376 175.256 174.900 -0.034 0.000 0.990 78 G CA -0.398 44.695 45.100 -0.011 0.000 0.627 78 G HN 0.519 nan 8.290 nan 0.000 0.522 79 Q N 0.572 120.342 119.800 -0.051 0.000 2.318 79 Q HA 0.429 4.769 4.340 -0.001 0.000 0.222 79 Q C -0.625 175.311 176.000 -0.107 0.000 1.003 79 Q CA -0.307 55.441 55.803 -0.092 0.000 0.936 79 Q CB 0.964 29.624 28.738 -0.131 0.000 1.204 79 Q HN 0.317 nan 8.270 nan 0.000 0.524 80 D N 1.698 122.014 120.400 -0.141 0.000 2.396 80 D HA 0.157 4.797 4.640 -0.001 0.000 0.225 80 D C -1.728 174.434 176.300 -0.230 0.000 1.121 80 D CA -2.030 51.885 54.000 -0.140 0.000 0.853 80 D CB 0.994 41.724 40.800 -0.118 0.000 1.043 80 D HN 0.129 nan 8.370 nan 0.000 0.500 81 P HA -0.028 nan 4.420 nan 0.000 0.233 81 P C 0.963 178.126 177.300 -0.229 0.000 1.167 81 P CA 0.357 63.257 63.100 -0.333 0.000 0.770 81 P CB 0.491 32.189 31.700 -0.003 0.000 0.837 82 R N -0.024 120.376 120.500 -0.166 0.000 2.115 82 R HA 0.017 4.356 4.340 -0.001 0.000 0.226 82 R C 1.266 177.429 176.300 -0.228 0.000 1.100 82 R CA 0.687 56.693 56.100 -0.156 0.000 0.980 82 R CB -0.345 29.889 30.300 -0.109 0.000 0.875 82 R HN 0.382 nan 8.270 nan 0.000 0.445 83 Q N 1.772 121.430 119.800 -0.238 0.000 2.837 83 Q HA 0.040 4.379 4.340 -0.001 0.000 0.235 83 Q C 1.345 177.170 176.000 -0.292 0.000 1.348 83 Q CA -0.222 55.439 55.803 -0.237 0.000 0.990 83 Q CB 0.885 29.511 28.738 -0.187 0.000 1.570 83 Q HN 0.230 nan 8.270 nan 0.000 0.575 84 V N -1.368 118.329 119.914 -0.360 0.000 2.392 84 V HA -0.271 3.849 4.120 -0.001 0.000 0.249 84 V C 1.892 177.862 176.094 -0.207 0.000 1.059 84 V CA 2.060 64.135 62.300 -0.376 0.000 1.051 84 V CB -0.692 30.657 31.823 -0.791 0.000 0.658 84 V HN 0.576 nan 8.190 nan 0.000 0.455 85 A N 0.208 122.925 122.820 -0.172 0.000 2.016 85 A HA -0.012 4.307 4.320 -0.001 0.000 0.217 85 A C 2.484 180.017 177.584 -0.085 0.000 1.162 85 A CA 1.338 53.325 52.037 -0.083 0.000 0.662 85 A CB -0.571 18.395 19.000 -0.056 0.000 0.812 85 A HN 0.578 nan 8.150 nan 0.000 0.450 86 R N -0.987 119.437 120.500 -0.127 0.000 2.090 86 R HA -0.066 4.274 4.340 -0.001 0.000 0.228 86 R C 1.833 178.051 176.300 -0.137 0.000 1.110 86 R CA 1.479 57.503 56.100 -0.126 0.000 0.973 86 R CB -0.223 29.991 30.300 -0.145 0.000 0.869 86 R HN 0.370 nan 8.270 nan 0.000 0.440 87 M N 0.670 120.151 119.600 -0.198 0.000 2.132 87 M HA -0.128 4.352 4.480 -0.001 0.000 0.263 87 M C 2.080 178.366 176.300 -0.024 0.000 1.065 87 M CA 1.497 56.669 55.300 -0.213 0.000 1.122 87 M CB -1.027 31.234 32.600 -0.565 0.000 1.365 87 M HN 0.267 nan 8.290 nan 0.000 0.411 88 E N 0.717 120.924 120.200 0.012 0.000 2.049 88 E HA -0.227 4.123 4.350 -0.001 0.000 0.198 88 E C 2.116 178.730 176.600 0.024 0.000 1.007 88 E CA 1.514 57.944 56.400 0.050 0.000 0.809 88 E CB 0.045 29.774 29.700 0.049 0.000 0.749 88 E HN 0.447 nan 8.360 nan 0.000 0.450 89 R N -0.105 120.394 120.500 -0.001 0.000 2.115 89 R HA -0.103 4.237 4.340 -0.001 0.000 0.230 89 R C 2.526 178.840 176.300 0.023 0.000 1.111 89 R CA 0.832 56.935 56.100 0.004 0.000 0.976 89 R CB -0.285 30.003 30.300 -0.019 0.000 0.870 89 R HN 0.247 nan 8.270 nan 0.000 0.445 90 L N 0.800 122.023 121.223 -0.000 0.000 2.027 90 L HA -0.096 4.244 4.340 -0.001 0.000 0.206 90 L C 2.099 179.011 176.870 0.071 0.000 1.074 90 L CA 1.705 56.556 54.840 0.018 0.000 0.745 90 L CB -0.286 41.748 42.059 -0.042 0.000 0.898 90 L HN 0.097 nan 8.230 nan 0.000 0.433 91 M N -0.704 118.938 119.600 0.070 0.000 2.080 91 M HA -0.213 4.267 4.480 -0.001 0.000 0.260 91 M C 1.716 178.074 176.300 0.097 0.000 1.068 91 M CA 1.871 57.245 55.300 0.123 0.000 1.109 91 M CB -0.679 32.018 32.600 0.162 0.000 1.342 91 M HN 0.224 nan 8.290 nan 0.000 0.405 92 D N -0.862 119.571 120.400 0.055 0.000 2.218 92 D HA -0.175 4.465 4.640 -0.001 0.000 0.204 92 D C 1.847 178.184 176.300 0.062 0.000 0.976 92 D CA 1.039 55.060 54.000 0.036 0.000 0.853 92 D CB -0.515 40.298 40.800 0.021 0.000 0.939 92 D HN 0.473 nan 8.370 nan 0.000 0.481 93 H N 0.247 119.313 119.070 -0.006 0.000 2.436 93 H HA 0.054 4.610 4.556 -0.001 0.000 0.294 93 H C 2.047 177.367 175.328 -0.013 0.000 1.048 93 H CA 0.595 56.635 56.048 -0.013 0.000 1.353 93 H CB 0.170 29.918 29.762 -0.025 0.000 1.414 93 H HN 0.125 nan 8.280 nan 0.000 0.536 94 L N 0.697 121.899 121.223 -0.035 0.000 2.072 94 L HA -0.012 4.328 4.340 -0.001 0.000 0.205 94 L C 1.115 177.934 176.870 -0.086 0.000 1.079 94 L CA 0.752 55.534 54.840 -0.097 0.000 0.752 94 L CB 0.169 42.187 42.059 -0.069 0.000 0.906 94 L HN 0.096 nan 8.230 nan 0.000 0.436 95 V N -1.966 117.952 119.914 0.005 0.000 3.007 95 V HA 0.398 4.518 4.120 -0.001 0.000 0.311 95 V C -1.149 174.959 176.094 0.023 0.000 1.120 95 V CA -0.815 61.491 62.300 0.011 0.000 0.980 95 V CB 2.110 33.960 31.823 0.045 0.000 1.033 95 V HN 0.136 nan 8.190 nan 0.000 0.429 96 Q N 2.778 122.604 119.800 0.043 0.000 2.230 96 Q HA 0.635 4.975 4.340 -0.001 0.000 0.248 96 Q C 0.720 176.790 176.000 0.117 0.000 0.915 96 Q CA 0.235 56.068 55.803 0.049 0.000 0.900 96 Q CB 1.594 30.352 28.738 0.032 0.000 1.229 96 Q HN 1.702 nan 8.270 nan 0.000 0.439 97 G N 1.056 109.864 108.800 0.014 0.000 2.552 97 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.265 97 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.265 97 G C -0.475 174.383 174.900 -0.070 0.000 1.234 97 G CA 0.248 45.307 45.100 -0.068 0.000 0.944 97 G HN 1.008 nan 8.290 nan 0.000 0.568 98 H N -1.305 117.666 119.070 -0.165 0.000 2.713 98 H HA -0.137 4.418 4.556 -0.001 0.000 0.311 98 H C 1.764 176.694 175.328 -0.662 0.000 1.175 98 H CA 1.733 57.532 56.048 -0.415 0.000 1.143 98 H CB -1.603 27.903 29.762 -0.427 0.000 1.434 98 H HN 1.575 nan 8.280 nan 0.000 0.418 99 G N 0.080 108.689 108.800 -0.319 0.000 2.408 99 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.217 99 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.217 99 G C 1.408 176.090 174.900 -0.364 0.000 1.150 99 G CA 0.913 45.834 45.100 -0.298 0.000 0.776 99 G HN 0.760 nan 8.290 nan 0.000 0.542 100 Y N 0.288 120.353 120.300 -0.392 0.000 2.256 100 Y HA 0.157 4.706 4.550 -0.000 0.000 0.288 100 Y C 2.685 178.233 175.900 -0.586 0.000 1.155 100 Y CA 0.801 58.506 58.100 -0.659 0.000 1.203 100 Y CB -0.709 37.151 38.460 -1.000 0.000 0.980 100 Y HN 0.185 nan 8.280 nan 0.000 0.530 101 A N 0.960 123.118 122.820 -1.104 0.000 1.970 101 A HA -0.021 4.299 4.320 -0.001 0.000 0.216 101 A C 2.103 179.406 177.584 -0.467 0.000 1.170 101 A CA 1.085 52.713 52.037 -0.682 0.000 0.645 101 A CB -0.381 18.131 19.000 -0.813 0.000 0.816 101 A HN 0.514 nan 8.150 nan 0.000 0.447 102 K N -0.056 119.916 120.400 -0.714 0.000 2.243 102 K HA 0.170 4.490 4.320 -0.001 0.000 0.201 102 K C 2.156 178.718 176.600 -0.064 0.000 1.051 102 K CA 0.674 56.663 56.287 -0.496 0.000 0.970 102 K CB -0.195 31.968 32.500 -0.562 0.000 0.755 102 K HN 0.384 nan 8.250 nan 0.000 0.465 103 A N 2.507 125.260 122.820 -0.111 0.000 1.917 103 A HA -0.125 4.194 4.320 -0.001 0.000 0.219 103 A C -0.518 177.091 177.584 0.042 0.000 1.182 103 A CA 1.408 53.429 52.037 -0.026 0.000 0.633 103 A CB -1.369 17.595 19.000 -0.060 0.000 0.819 103 A HN 0.165 nan 8.150 nan 0.000 0.448 104 P HA -0.045 nan 4.420 nan 0.000 0.219 104 P C 1.020 178.223 177.300 -0.161 0.000 1.150 104 P CA 0.762 63.854 63.100 -0.014 0.000 0.814 104 P CB -0.165 31.523 31.700 -0.021 0.000 0.787 105 F N 0.310 120.157 119.950 -0.172 0.000 2.113 105 F HA -0.154 4.373 4.527 -0.000 0.000 0.297 105 F C 2.227 177.538 175.800 -0.814 0.000 1.103 105 F CA 1.634 59.347 58.000 -0.477 0.000 1.248 105 F CB -1.120 37.733 39.000 -0.245 0.000 0.999 105 F HN -0.062 nan 8.300 nan 0.000 0.475 106 D N 0.238 120.589 120.400 -0.082 0.000 2.123 106 D HA -0.203 4.437 4.640 -0.001 0.000 0.196 106 D C 2.155 178.581 176.300 0.210 0.000 0.992 106 D CA 1.421 55.505 54.000 0.141 0.000 0.833 106 D CB -0.212 40.720 40.800 0.221 0.000 0.954 106 D HN 0.164 nan 8.370 nan 0.000 0.455 107 A N 0.217 123.091 122.820 0.091 0.000 1.930 107 A HA 0.095 4.415 4.320 -0.001 0.000 0.217 107 A C 2.347 179.972 177.584 0.068 0.000 1.175 107 A CA 1.949 54.052 52.037 0.109 0.000 0.627 107 A CB -0.908 18.111 19.000 0.031 0.000 0.815 107 A HN 0.327 nan 8.150 nan 0.000 0.443 108 A N -0.901 121.856 122.820 -0.105 0.000 1.930 108 A HA 0.071 4.391 4.320 -0.001 0.000 0.217 108 A C 1.840 179.450 177.584 0.043 0.000 1.175 108 A CA 1.440 53.413 52.037 -0.108 0.000 0.627 108 A CB -0.655 18.188 19.000 -0.262 0.000 0.815 108 A HN 0.432 nan 8.150 nan 0.000 0.443 109 F N -1.929 118.079 119.950 0.097 0.000 2.186 109 F HA -0.070 4.457 4.527 -0.000 0.000 0.299 109 F C 2.026 177.801 175.800 -0.042 0.000 1.090 109 F CA -0.078 57.926 58.000 0.007 0.000 1.307 109 F CB -1.294 37.680 39.000 -0.042 0.000 1.019 109 F HN 0.363 nan 8.300 nan 0.000 0.489 110 W N 0.738 122.133 121.300 0.158 0.000 2.388 110 W HA -0.185 4.474 4.660 -0.000 0.000 0.294 110 W C 2.415 178.936 176.519 0.004 0.000 1.212 110 W CA 1.483 58.862 57.345 0.056 0.000 1.271 110 W CB -0.542 28.928 29.460 0.017 0.000 1.126 110 W HN -0.031 nan 8.180 nan 0.000 0.535 111 D N 0.388 120.922 120.400 0.223 0.000 2.084 111 D HA -0.194 4.446 4.640 -0.001 0.000 0.194 111 D C 1.893 178.242 176.300 0.082 0.000 0.990 111 D CA 1.656 55.720 54.000 0.108 0.000 0.826 111 D CB -0.420 40.427 40.800 0.078 0.000 0.971 111 D HN 0.112 nan 8.370 nan 0.000 0.453 112 I N -0.021 120.608 120.570 0.099 0.000 2.226 112 I HA -0.230 3.940 4.170 -0.001 0.000 0.245 112 I C 2.368 178.507 176.117 0.036 0.000 1.100 112 I CA 0.489 61.835 61.300 0.075 0.000 1.374 112 I CB -0.196 37.871 38.000 0.112 0.000 1.057 112 I HN 0.126 nan 8.210 nan 0.000 0.413 113 L N 1.038 122.274 121.223 0.021 0.000 2.017 113 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 113 L C 2.358 179.226 176.870 -0.003 0.000 1.073 113 L CA 2.282 57.107 54.840 -0.026 0.000 0.745 113 L CB -1.376 40.620 42.059 -0.106 0.000 0.894 113 L HN 0.215 nan 8.230 nan 0.000 0.432 114 G N -1.295 107.521 108.800 0.026 0.000 2.491 114 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.218 114 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.218 114 G C 1.465 176.352 174.900 -0.022 0.000 1.180 114 G CA 0.942 46.035 45.100 -0.011 0.000 0.774 114 G HN 0.562 nan 8.290 nan 0.000 0.562 115 Q N 0.109 119.907 119.800 -0.003 0.000 2.084 115 Q HA -0.017 4.322 4.340 -0.001 0.000 0.202 115 Q C 2.987 178.985 176.000 -0.003 0.000 0.978 115 Q CA 1.237 57.041 55.803 0.001 0.000 0.844 115 Q CB -0.273 28.475 28.738 0.017 0.000 0.898 115 Q HN 0.499 nan 8.270 nan 0.000 0.426 116 A N 0.671 123.489 122.820 -0.005 0.000 2.015 116 A HA -0.130 4.190 4.320 -0.001 0.000 0.219 116 A C 2.081 179.654 177.584 -0.018 0.000 1.163 116 A CA 1.704 53.734 52.037 -0.011 0.000 0.646 116 A CB -0.419 18.571 19.000 -0.016 0.000 0.806 116 A HN 0.497 nan 8.150 nan 0.000 0.448 117 T N -5.015 109.525 114.554 -0.023 0.000 3.040 117 T HA 0.415 4.765 4.350 -0.001 0.000 0.250 117 T C 1.292 175.972 174.700 -0.033 0.000 1.058 117 T CA 0.963 63.046 62.100 -0.028 0.000 0.988 117 T CB 0.146 68.995 68.868 -0.032 0.000 0.993 117 T HN 1.606 nan 8.240 nan 0.000 0.519 118 G N 1.545 110.326 108.800 -0.032 0.000 2.221 118 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.265 118 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.265 118 G C -0.332 174.530 174.900 -0.063 0.000 1.041 118 G CA -0.097 44.982 45.100 -0.035 0.000 0.807 118 G HN 0.619 nan 8.290 nan 0.000 0.502 119 Q N -0.445 119.299 119.800 -0.093 0.000 2.372 119 Q HA 0.479 4.818 4.340 -0.001 0.000 0.273 119 Q C -2.523 173.337 176.000 -0.234 0.000 1.078 119 Q CA -1.927 53.770 55.803 -0.176 0.000 0.806 119 Q CB 2.915 31.545 28.738 -0.180 0.000 1.332 119 Q HN 0.252 nan 8.270 nan 0.000 0.435 120 P HA 0.032 nan 4.420 nan 0.000 0.272 120 P C 0.789 177.773 177.300 -0.528 0.000 1.223 120 P CA -0.103 62.736 63.100 -0.434 0.000 0.784 120 P CB 0.955 32.280 31.700 -0.625 0.000 0.923 121 V N 2.468 122.035 119.914 -0.580 0.000 2.469 121 V HA -0.213 3.907 4.120 -0.001 0.000 0.251 121 V C 2.358 178.357 176.094 -0.158 0.000 1.064 121 V CA 2.022 64.075 62.300 -0.412 0.000 1.066 121 V CB -1.476 30.016 31.823 -0.551 0.000 0.667 121 V HN 0.734 nan 8.190 nan 0.000 0.461 122 W N -0.560 120.793 121.300 0.087 0.000 2.350 122 W HA -0.288 4.372 4.660 -0.000 0.000 0.289 122 W C 2.158 178.738 176.519 0.101 0.000 1.215 122 W CA 1.473 58.914 57.345 0.160 0.000 1.236 122 W CB -1.016 28.586 29.460 0.238 0.000 1.130 122 W HN 0.317 nan 8.180 nan 0.000 0.541 123 M N 2.068 121.527 119.600 -0.234 0.000 2.086 123 M HA -0.083 4.397 4.480 -0.001 0.000 0.261 123 M C 2.154 178.475 176.300 0.035 0.000 1.067 123 M CA 1.873 57.077 55.300 -0.160 0.000 1.116 123 M CB -0.957 31.341 32.600 -0.504 0.000 1.348 123 M HN 0.022 nan 8.290 nan 0.000 0.407 124 L N -0.860 120.382 121.223 0.031 0.000 2.376 124 L HA -0.083 4.256 4.340 -0.001 0.000 0.219 124 L C 1.653 178.673 176.870 0.251 0.000 1.133 124 L CA 0.481 55.427 54.840 0.176 0.000 0.816 124 L CB -0.599 41.634 42.059 0.290 0.000 0.933 124 L HN 0.307 nan 8.230 nan 0.000 0.449 125 L N -0.768 120.547 121.223 0.153 0.000 2.592 125 L HA 0.236 4.576 4.340 -0.001 0.000 0.227 125 L C 1.394 178.357 176.870 0.155 0.000 1.127 125 L CA 0.596 55.501 54.840 0.108 0.000 0.884 125 L CB 0.084 42.153 42.059 0.016 0.000 1.065 125 L HN 0.430 nan 8.230 nan 0.000 0.457 126 G N -1.052 107.857 108.800 0.180 0.000 2.421 126 G HA2 0.068 4.027 3.960 -0.001 0.000 0.188 126 G HA3 0.068 4.027 3.960 -0.001 0.000 0.188 126 G C 0.428 175.448 174.900 0.200 0.000 1.001 126 G CA -0.340 44.859 45.100 0.165 0.000 0.693 126 G HN 0.677 nan 8.290 nan 0.000 0.479 127 G N -0.700 108.287 108.800 0.312 0.000 2.353 127 G HA2 0.411 4.370 3.960 -0.001 0.000 0.424 127 G HA3 0.411 4.370 3.960 -0.001 0.000 0.424 127 G C -0.811 174.291 174.900 0.337 0.000 1.320 127 G CA 0.123 45.474 45.100 0.418 0.000 0.995 127 G HN 0.856 nan 8.290 nan 0.000 0.580 128 K N 0.353 120.787 120.400 0.056 0.000 2.183 128 K HA 0.489 4.809 4.320 -0.001 0.000 0.272 128 K C 0.628 177.123 176.600 -0.175 0.000 1.113 128 K CA -0.548 55.508 56.287 -0.386 0.000 0.949 128 K CB 0.090 32.064 32.500 -0.877 0.000 1.365 128 K HN 0.249 nan 8.250 nan 0.000 0.420 129 L N 2.941 124.099 121.223 -0.108 0.000 2.554 129 L HA 0.165 4.505 4.340 -0.001 0.000 0.225 129 L C 0.070 176.882 176.870 -0.097 0.000 1.104 129 L CA 0.412 55.214 54.840 -0.063 0.000 0.866 129 L CB 0.634 42.683 42.059 -0.015 0.000 1.047 129 L HN 0.612 nan 8.230 nan 0.000 0.468 130 C N -0.159 119.052 119.300 -0.148 0.000 2.522 130 C HA 0.388 4.847 4.460 -0.001 0.000 0.344 130 C C -0.519 174.340 174.990 -0.217 0.000 1.104 130 C CA -1.110 57.810 59.018 -0.163 0.000 1.317 130 C CB 0.025 27.669 27.740 -0.160 0.000 1.896 130 C HN 0.193 nan 8.230 nan 0.000 0.443 131 D N 3.251 123.545 120.400 -0.177 0.000 2.422 131 D HA 0.494 5.134 4.640 -0.001 0.000 0.227 131 D C 0.565 176.741 176.300 -0.206 0.000 1.190 131 D CA 1.763 55.678 54.000 -0.142 0.000 0.905 131 D CB 0.371 41.144 40.800 -0.044 0.000 1.034 131 D HN 1.339 nan 8.370 nan 0.000 0.507 132 G N 2.722 111.196 108.800 -0.543 0.000 3.405 132 G HA2 0.198 4.158 3.960 -0.001 0.000 0.676 132 G HA3 0.198 4.158 3.960 -0.001 0.000 0.676 132 G C -0.055 174.533 174.900 -0.521 0.000 1.039 132 G CA -0.433 44.045 45.100 -1.037 0.000 0.855 132 G HN 0.675 nan 8.290 nan 0.000 0.443 133 A N 5.064 127.617 122.820 -0.445 0.000 2.363 133 A HA 0.847 5.166 4.320 -0.001 0.000 0.270 133 A C -1.337 176.122 177.584 -0.208 0.000 1.121 133 A CA -1.151 50.732 52.037 -0.257 0.000 0.800 133 A CB 0.475 19.358 19.000 -0.195 0.000 1.052 133 A HN 0.552 nan 8.150 nan 0.000 0.493 134 P HA 0.323 nan 4.420 nan 0.000 0.272 134 P C -0.356 176.924 177.300 -0.035 0.000 1.223 134 P CA 0.166 63.207 63.100 -0.098 0.000 0.784 134 P CB 0.528 32.187 31.700 -0.069 0.000 0.923 135 M N 1.480 121.083 119.600 0.004 0.000 2.727 135 M HA 0.500 4.980 4.480 -0.001 0.000 0.300 135 M C -0.757 175.646 176.300 0.171 0.000 1.246 135 M CA -0.819 54.529 55.300 0.081 0.000 0.835 135 M CB 1.885 34.546 32.600 0.102 0.000 1.755 135 M HN 0.373 nan 8.290 nan 0.000 0.473 136 Y N -1.630 118.693 120.300 0.038 0.000 2.598 136 Y HA 0.845 5.394 4.550 -0.001 0.000 0.340 136 Y C -1.037 174.741 175.900 -0.203 0.000 1.038 136 Y CA -1.320 56.731 58.100 -0.081 0.000 1.100 136 Y CB 1.089 39.521 38.460 -0.046 0.000 1.281 136 Y HN 0.403 nan 8.280 nan 0.000 0.488 137 R N 0.762 121.176 120.500 -0.144 0.000 2.732 137 R HA 0.478 4.818 4.340 -0.001 0.000 0.278 137 R C -0.441 175.991 176.300 0.219 0.000 0.976 137 R CA -0.970 54.995 56.100 -0.225 0.000 0.963 137 R CB 2.031 31.915 30.300 -0.693 0.000 1.150 137 R HN 0.823 nan 8.270 nan 0.000 0.478 138 V N 0.138 120.174 119.914 0.204 0.000 3.189 138 V HA 0.411 4.531 4.120 -0.001 0.000 0.366 138 V C 0.523 176.780 176.094 0.272 0.000 1.313 138 V CA -0.271 62.233 62.300 0.340 0.000 1.302 138 V CB -0.617 31.450 31.823 0.406 0.000 1.260 138 V HN 0.649 nan 8.190 nan 0.000 0.484 139 A N 1.269 124.240 122.820 0.253 0.000 2.435 139 A HA 1.124 5.444 4.320 -0.001 0.000 0.296 139 A C -2.972 174.683 177.584 0.119 0.000 1.147 139 A CA -1.477 50.677 52.037 0.195 0.000 0.775 139 A CB 2.567 21.714 19.000 0.245 0.000 1.340 139 A HN 0.332 nan 8.150 nan 0.000 0.427 140 P HA 0.451 nan 4.420 nan 0.000 0.298 140 P C -2.053 175.268 177.300 0.035 0.000 1.136 140 P CA -0.434 62.710 63.100 0.074 0.000 1.205 140 P CB 1.752 33.505 31.700 0.088 0.000 1.620 141 Q N 0.681 120.503 119.800 0.036 0.000 2.523 141 Q HA 0.366 4.706 4.340 -0.001 0.000 0.251 141 Q C -0.104 175.902 176.000 0.010 0.000 1.033 141 Q CA -0.201 55.612 55.803 0.018 0.000 0.746 141 Q CB 1.308 30.056 28.738 0.018 0.000 1.189 141 Q HN 0.461 nan 8.270 nan 0.000 0.508 142 R N -1.002 119.498 120.500 -0.000 0.000 3.217 142 R HA 0.426 4.765 4.340 -0.001 0.000 0.261 142 R C -0.324 175.969 176.300 -0.012 0.000 1.028 142 R CA -0.756 55.341 56.100 -0.005 0.000 0.895 142 R CB 0.165 30.463 30.300 -0.003 0.000 1.487 142 R HN 0.249 nan 8.270 nan 0.000 0.419 143 S N -0.555 115.137 115.700 -0.014 0.000 2.596 143 S HA -0.050 4.420 4.470 -0.001 0.000 0.260 143 S C 1.015 175.603 174.600 -0.021 0.000 1.336 143 S CA 0.226 58.416 58.200 -0.017 0.000 0.993 143 S CB 0.895 64.086 63.200 -0.015 0.000 0.923 143 S HN 0.681 nan 8.310 nan 0.000 0.567 144 E N 1.501 121.688 120.200 -0.021 0.000 2.051 144 E HA -0.153 4.196 4.350 -0.001 0.000 0.192 144 E C 2.067 178.651 176.600 -0.026 0.000 0.991 144 E CA 1.315 57.700 56.400 -0.024 0.000 0.799 144 E CB -0.508 29.179 29.700 -0.021 0.000 0.748 144 E HN 0.795 nan 8.360 nan 0.000 0.449 145 A N 0.866 123.673 122.820 -0.022 0.000 1.969 145 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 145 A C 1.852 179.421 177.584 -0.026 0.000 1.169 145 A CA 1.408 53.432 52.037 -0.022 0.000 0.635 145 A CB -0.328 18.662 19.000 -0.017 0.000 0.810 145 A HN 0.294 nan 8.150 nan 0.000 0.445 146 E N -1.015 119.170 120.200 -0.025 0.000 2.216 146 E HA -0.063 4.287 4.350 -0.001 0.000 0.192 146 E C 1.880 178.459 176.600 -0.036 0.000 0.988 146 E CA 1.208 57.592 56.400 -0.027 0.000 0.834 146 E CB -0.075 29.613 29.700 -0.020 0.000 0.772 146 E HN 0.578 nan 8.360 nan 0.000 0.479 147 T N 0.624 115.156 114.554 -0.037 0.000 2.770 147 T HA -0.074 4.275 4.350 -0.001 0.000 0.263 147 T C 1.788 176.447 174.700 -0.069 0.000 1.039 147 T CA 0.724 62.793 62.100 -0.050 0.000 1.142 147 T CB -0.082 68.756 68.868 -0.049 0.000 0.868 147 T HN 0.076 nan 8.240 nan 0.000 0.435 148 R N 0.889 121.355 120.500 -0.057 0.000 2.103 148 R HA -0.063 4.276 4.340 -0.001 0.000 0.242 148 R C 2.739 179.008 176.300 -0.051 0.000 1.142 148 R CA 1.408 57.476 56.100 -0.053 0.000 0.960 148 R CB -0.468 29.811 30.300 -0.035 0.000 0.858 148 R HN 0.372 nan 8.270 nan 0.000 0.439 149 A N 0.730 123.520 122.820 -0.049 0.000 1.873 149 A HA -0.189 4.131 4.320 -0.001 0.000 0.215 149 A C 1.985 179.521 177.584 -0.080 0.000 1.186 149 A CA 1.300 53.307 52.037 -0.051 0.000 0.616 149 A CB -0.369 18.605 19.000 -0.043 0.000 0.823 149 A HN 0.348 nan 8.150 nan 0.000 0.442 150 E N -0.377 119.762 120.200 -0.102 0.000 2.152 150 E HA -0.073 4.277 4.350 -0.001 0.000 0.192 150 E C 1.867 178.330 176.600 -0.228 0.000 0.983 150 E CA 0.623 56.913 56.400 -0.183 0.000 0.818 150 E CB -0.117 29.504 29.700 -0.130 0.000 0.758 150 E HN 0.635 nan 8.360 nan 0.000 0.467 151 L N -0.034 121.119 121.223 -0.118 0.000 2.156 151 L HA -0.046 4.294 4.340 -0.001 0.000 0.208 151 L C 2.516 179.404 176.870 0.030 0.000 1.095 151 L CA 0.747 55.537 54.840 -0.084 0.000 0.770 151 L CB -0.283 41.623 42.059 -0.254 0.000 0.914 151 L HN 0.157 nan 8.230 nan 0.000 0.439 152 A N 0.259 123.076 122.820 -0.006 0.000 1.969 152 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 152 A C 2.361 179.973 177.584 0.046 0.000 1.169 152 A CA 1.134 53.191 52.037 0.033 0.000 0.635 152 A CB -0.333 18.670 19.000 0.006 0.000 0.810 152 A HN 0.308 nan 8.150 nan 0.000 0.445 153 R N -1.339 119.151 120.500 -0.016 0.000 2.092 153 R HA -0.072 4.268 4.340 -0.001 0.000 0.231 153 R C 2.087 178.445 176.300 0.097 0.000 1.119 153 R CA 1.320 57.409 56.100 -0.019 0.000 0.970 153 R CB -0.405 29.821 30.300 -0.122 0.000 0.864 153 R HN 0.577 nan 8.270 nan 0.000 0.440 154 H N 0.277 119.464 119.070 0.194 0.000 2.357 154 H HA -0.025 4.530 4.556 -0.000 0.000 0.301 154 H C 2.042 177.609 175.328 0.399 0.000 1.082 154 H CA 1.179 57.440 56.048 0.356 0.000 1.342 154 H CB -0.131 29.867 29.762 0.393 0.000 1.389 154 H HN 0.110 nan 8.280 nan 0.000 0.511 155 R N 0.400 121.159 120.500 0.431 0.000 2.091 155 R HA -0.110 4.229 4.340 -0.001 0.000 0.238 155 R C 2.352 178.749 176.300 0.162 0.000 1.136 155 R CA 1.315 57.591 56.100 0.293 0.000 0.959 155 R CB -0.129 30.309 30.300 0.230 0.000 0.856 155 R HN 0.283 nan 8.270 nan 0.000 0.437 156 A N 0.165 123.065 122.820 0.132 0.000 1.969 156 A HA -0.025 4.295 4.320 -0.001 0.000 0.218 156 A C 2.142 179.757 177.584 0.052 0.000 1.169 156 A CA 1.433 53.513 52.037 0.071 0.000 0.635 156 A CB -0.430 18.602 19.000 0.053 0.000 0.810 156 A HN 0.476 nan 8.150 nan 0.000 0.445 157 A N -1.863 121.026 122.820 0.114 0.000 2.168 157 A HA 0.383 4.703 4.320 -0.001 0.000 0.215 157 A C 1.736 179.207 177.584 -0.187 0.000 1.152 157 A CA 1.407 53.479 52.037 0.059 0.000 0.716 157 A CB -0.702 18.474 19.000 0.294 0.000 0.794 157 A HN 1.819 nan 8.150 nan 0.000 0.465 158 G N -2.902 105.802 108.800 -0.160 0.000 2.154 158 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.186 158 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.186 158 G C -0.172 174.510 174.900 -0.364 0.000 1.000 158 G CA -0.101 44.827 45.100 -0.288 0.000 0.664 158 G HN 0.388 nan 8.290 nan 0.000 0.513 159 Y N -0.419 119.876 120.300 -0.007 0.000 2.313 159 Y HA 0.708 5.258 4.550 -0.001 0.000 0.332 159 Y C 1.411 177.212 175.900 -0.165 0.000 1.071 159 Y CA -0.454 57.579 58.100 -0.113 0.000 1.169 159 Y CB 1.553 39.935 38.460 -0.130 0.000 1.192 159 Y HN 0.035 nan 8.280 nan 0.000 0.487 160 R N 0.712 121.113 120.500 -0.165 0.000 2.549 160 R HA 0.235 4.575 4.340 -0.001 0.000 0.361 160 R C -0.821 175.269 176.300 -0.349 0.000 0.969 160 R CA 0.051 56.048 56.100 -0.172 0.000 1.158 160 R CB 0.655 30.928 30.300 -0.044 0.000 1.456 160 R HN 0.718 nan 8.270 nan 0.000 0.540 161 Q N 0.010 119.455 119.800 -0.592 0.000 2.337 161 Q HA 0.413 4.752 4.340 -0.001 0.000 0.270 161 Q C -1.455 174.144 176.000 -0.668 0.000 1.043 161 Q CA -0.559 54.993 55.803 -0.418 0.000 0.794 161 Q CB 2.467 31.151 28.738 -0.090 0.000 1.281 161 Q HN -0.027 nan 8.270 nan 0.000 0.446 162 F N 0.825 120.863 119.950 0.145 0.000 2.547 162 F HA 0.310 4.837 4.527 -0.000 0.000 0.316 162 F C -0.104 175.759 175.800 0.105 0.000 1.121 162 F CA -0.811 57.273 58.000 0.139 0.000 0.911 162 F CB 2.036 41.104 39.000 0.114 0.000 1.179 162 F HN 0.321 nan 8.300 nan 0.000 0.443 163 Q N 3.933 123.915 119.800 0.303 0.000 2.314 163 Q HA 0.550 4.889 4.340 -0.001 0.000 0.259 163 Q C -1.069 175.033 176.000 0.170 0.000 0.951 163 Q CA -0.563 55.334 55.803 0.157 0.000 0.909 163 Q CB 1.196 29.979 28.738 0.075 0.000 1.236 163 Q HN 0.686 nan 8.270 nan 0.000 0.444 164 I N 4.292 124.934 120.570 0.120 0.000 2.291 164 I HA 0.183 4.353 4.170 -0.001 0.000 0.290 164 I C -0.245 175.911 176.117 0.065 0.000 1.050 164 I CA -0.734 60.619 61.300 0.089 0.000 1.245 164 I CB 0.773 38.810 38.000 0.063 0.000 1.405 164 I HN 0.249 nan 8.210 nan 0.000 0.478 165 K N 6.529 126.958 120.400 0.047 0.000 2.351 165 K HA 0.259 4.578 4.320 -0.001 0.000 0.287 165 K C -0.303 176.296 176.600 -0.001 0.000 1.068 165 K CA 0.050 56.337 56.287 0.001 0.000 0.998 165 K CB 0.160 32.624 32.500 -0.060 0.000 0.968 165 K HN 0.505 nan 8.250 nan 0.000 0.464 166 V N -0.746 119.163 119.914 -0.008 0.000 3.119 166 V HA 0.925 5.045 4.120 -0.001 0.000 0.311 166 V C 0.836 176.855 176.094 -0.124 0.000 1.259 166 V CA -0.289 62.029 62.300 0.031 0.000 1.067 166 V CB 1.482 33.438 31.823 0.221 0.000 1.123 166 V HN 0.653 nan 8.190 nan 0.000 0.463 167 G N -1.125 107.609 108.800 -0.110 0.000 2.229 167 G HA2 0.003 3.963 3.960 -0.001 0.000 0.189 167 G HA3 0.003 3.963 3.960 -0.001 0.000 0.189 167 G C 0.782 175.614 174.900 -0.113 0.000 1.000 167 G CA 0.641 45.440 45.100 -0.502 0.000 0.663 167 G HN 1.851 nan 8.290 nan 0.000 0.493 168 A N -0.463 122.379 122.820 0.037 0.000 2.147 168 A HA 0.541 4.861 4.320 -0.001 0.000 0.211 168 A C 0.791 178.454 177.584 0.132 0.000 1.160 168 A CA 1.828 53.888 52.037 0.039 0.000 0.781 168 A CB 0.222 19.201 19.000 -0.034 0.000 0.842 168 A HN 0.881 nan 8.150 nan 0.000 0.475 169 D N -1.156 119.383 120.400 0.232 0.000 2.296 169 D HA 0.061 4.701 4.640 -0.001 0.000 0.224 169 D C 0.751 177.131 176.300 0.135 0.000 1.324 169 D CA -0.546 53.542 54.000 0.147 0.000 0.940 169 D CB -0.435 40.355 40.800 -0.015 0.000 1.492 169 D HN 0.288 nan 8.370 nan 0.000 0.531 170 W N 3.422 124.808 121.300 0.143 0.000 2.313 170 W HA -0.259 4.401 4.660 -0.000 0.000 0.293 170 W C 1.203 177.637 176.519 -0.141 0.000 1.216 170 W CA 1.352 58.588 57.345 -0.182 0.000 1.223 170 W CB -0.707 28.496 29.460 -0.427 0.000 1.138 170 W HN 0.525 nan 8.180 nan 0.000 0.535 171 Q N 1.474 120.584 119.800 -1.150 0.000 2.083 171 Q HA -0.166 4.174 4.340 -0.001 0.000 0.198 171 Q C 2.632 178.336 176.000 -0.494 0.000 0.969 171 Q CA 2.717 57.808 55.803 -1.186 0.000 0.838 171 Q CB -0.251 27.660 28.738 -1.377 0.000 0.900 171 Q HN 0.317 nan 8.270 nan 0.000 0.436 172 S N -0.576 114.923 115.700 -0.336 0.000 2.501 172 S HA -0.031 4.439 4.470 -0.001 0.000 0.220 172 S C 1.078 175.624 174.600 -0.090 0.000 0.997 172 S CA 0.591 58.685 58.200 -0.177 0.000 0.919 172 S CB 0.090 63.208 63.200 -0.136 0.000 0.778 172 S HN 0.289 nan 8.310 nan 0.000 0.523 173 D N 2.062 122.436 120.400 -0.042 0.000 2.178 173 D HA 0.073 4.713 4.640 -0.001 0.000 0.202 173 D C 1.763 178.063 176.300 0.000 0.000 0.974 173 D CA 0.742 54.783 54.000 0.068 0.000 0.841 173 D CB -0.301 40.681 40.800 0.303 0.000 0.953 173 D HN 0.436 nan 8.370 nan 0.000 0.478 174 I N 1.206 121.737 120.570 -0.065 0.000 2.163 174 I HA -0.265 3.904 4.170 -0.001 0.000 0.243 174 I C 1.835 177.910 176.117 -0.071 0.000 1.085 174 I CA 1.176 62.434 61.300 -0.071 0.000 1.347 174 I CB -0.058 37.903 38.000 -0.065 0.000 1.044 174 I HN -0.121 nan 8.210 nan 0.000 0.408 175 D N 0.225 120.578 120.400 -0.078 0.000 2.117 175 D HA -0.200 4.439 4.640 -0.001 0.000 0.197 175 D C 2.153 178.421 176.300 -0.054 0.000 0.987 175 D CA 1.011 54.972 54.000 -0.066 0.000 0.829 175 D CB -0.301 40.455 40.800 -0.074 0.000 0.961 175 D HN 0.131 nan 8.370 nan 0.000 0.460 176 R N 0.819 121.292 120.500 -0.046 0.000 2.096 176 R HA -0.112 4.228 4.340 -0.001 0.000 0.240 176 R C 2.284 178.554 176.300 -0.050 0.000 1.139 176 R CA 1.130 57.209 56.100 -0.033 0.000 0.952 176 R CB -0.666 29.629 30.300 -0.008 0.000 0.854 176 R HN 0.180 nan 8.270 nan 0.000 0.436 177 I N 0.019 120.540 120.570 -0.082 0.000 2.179 177 I HA -0.268 3.902 4.170 -0.001 0.000 0.242 177 I C 2.457 178.505 176.117 -0.114 0.000 1.088 177 I CA 1.602 62.807 61.300 -0.158 0.000 1.357 177 I CB -0.287 37.521 38.000 -0.320 0.000 1.051 177 I HN 0.181 nan 8.210 nan 0.000 0.409 178 R N 0.584 121.035 120.500 -0.081 0.000 2.152 178 R HA -0.112 4.228 4.340 -0.001 0.000 0.232 178 R C 2.342 178.622 176.300 -0.033 0.000 1.117 178 R CA 1.307 57.380 56.100 -0.045 0.000 0.981 178 R CB -0.363 29.917 30.300 -0.034 0.000 0.870 178 R HN 0.400 nan 8.270 nan 0.000 0.451 179 A N 0.002 122.799 122.820 -0.038 0.000 1.930 179 A HA -0.142 4.177 4.320 -0.001 0.000 0.215 179 A C 2.277 179.843 177.584 -0.030 0.000 1.176 179 A CA 1.090 53.108 52.037 -0.031 0.000 0.632 179 A CB -0.701 18.280 19.000 -0.032 0.000 0.819 179 A HN 0.485 nan 8.150 nan 0.000 0.445 180 C N -0.475 118.805 119.300 -0.035 0.000 2.500 180 C HA 0.118 4.578 4.460 -0.001 0.000 0.279 180 C C 2.608 177.586 174.990 -0.021 0.000 1.288 180 C CA 0.829 59.826 59.018 -0.035 0.000 1.710 180 C CB -1.459 26.263 27.740 -0.030 0.000 2.052 180 C HN 0.580 nan 8.230 nan 0.000 0.488 181 L N 1.434 122.654 121.223 -0.004 0.000 2.013 181 L HA -0.097 4.243 4.340 -0.001 0.000 0.212 181 L C -0.502 176.386 176.870 0.029 0.000 1.073 181 L CA 1.777 56.636 54.840 0.031 0.000 0.753 181 L CB -2.174 39.916 42.059 0.051 0.000 0.890 181 L HN 0.290 nan 8.230 nan 0.000 0.432 182 P HA -0.067 nan 4.420 nan 0.000 0.242 182 P C 1.158 178.461 177.300 0.005 0.000 1.197 182 P CA 0.717 63.825 63.100 0.014 0.000 0.765 182 P CB 0.160 31.864 31.700 0.007 0.000 0.936 183 L N -2.406 118.811 121.223 -0.009 0.000 2.585 183 L HA 0.172 4.512 4.340 -0.001 0.000 0.226 183 L C 0.710 177.562 176.870 -0.030 0.000 1.113 183 L CA 0.265 55.089 54.840 -0.028 0.000 0.876 183 L CB -0.877 41.150 42.059 -0.055 0.000 1.072 183 L HN -0.052 nan 8.230 nan 0.000 0.468 184 L N -0.715 120.509 121.223 0.002 0.000 2.379 184 L HA 0.273 4.613 4.340 -0.001 0.000 0.269 184 L C 0.703 177.617 176.870 0.074 0.000 1.084 184 L CA 0.101 54.971 54.840 0.050 0.000 0.802 184 L CB 0.716 42.841 42.059 0.110 0.000 1.175 184 L HN 0.090 nan 8.230 nan 0.000 0.448 185 E N 2.684 122.948 120.200 0.106 0.000 2.280 185 E HA 0.233 4.583 4.350 -0.001 0.000 0.264 185 E C -1.649 175.005 176.600 0.090 0.000 1.064 185 E CA -1.558 54.895 56.400 0.089 0.000 0.900 185 E CB 0.593 30.348 29.700 0.092 0.000 1.123 185 E HN 0.383 nan 8.360 nan 0.000 0.418 186 P HA -0.258 nan 4.420 nan 0.000 0.214 186 P C 0.951 178.289 177.300 0.064 0.000 1.099 186 P CA 1.773 64.908 63.100 0.058 0.000 0.976 186 P CB -0.113 31.614 31.700 0.044 0.000 0.774 187 G N -0.930 107.906 108.800 0.060 0.000 3.262 187 G HA2 0.005 3.965 3.960 -0.001 0.000 0.228 187 G HA3 0.005 3.965 3.960 -0.001 0.000 0.228 187 G C 0.109 175.048 174.900 0.065 0.000 1.197 187 G CA -0.076 45.056 45.100 0.052 0.000 0.819 187 G HN 0.319 nan 8.290 nan 0.000 0.531 188 E N 0.552 120.814 120.200 0.104 0.000 2.331 188 E HA 0.291 4.641 4.350 -0.001 0.000 0.272 188 E C -0.198 176.484 176.600 0.136 0.000 1.036 188 E CA -0.087 56.397 56.400 0.140 0.000 0.864 188 E CB 1.139 30.998 29.700 0.266 0.000 1.035 188 E HN 0.078 nan 8.360 nan 0.000 0.408 189 K N 1.223 121.686 120.400 0.103 0.000 2.156 189 K HA 0.506 4.826 4.320 -0.001 0.000 0.271 189 K C -0.944 175.760 176.600 0.173 0.000 0.995 189 K CA -0.451 55.899 56.287 0.105 0.000 0.890 189 K CB 1.571 34.099 32.500 0.047 0.000 1.073 189 K HN 0.453 nan 8.250 nan 0.000 0.454 190 A N 4.431 127.370 122.820 0.199 0.000 2.330 190 A HA 0.525 4.845 4.320 -0.001 0.000 0.313 190 A C -0.552 177.159 177.584 0.211 0.000 1.124 190 A CA -0.967 51.208 52.037 0.231 0.000 0.774 190 A CB 0.650 19.793 19.000 0.238 0.000 1.198 190 A HN 0.686 nan 8.150 nan 0.000 0.465 191 M N 2.401 122.094 119.600 0.156 0.000 2.149 191 M HA 0.658 5.137 4.480 -0.001 0.000 0.342 191 M C -0.200 176.189 176.300 0.148 0.000 1.068 191 M CA -0.477 54.907 55.300 0.140 0.000 0.991 191 M CB 1.068 33.682 32.600 0.024 0.000 1.596 191 M HN 0.653 nan 8.290 nan 0.000 0.439 192 A N 2.727 125.687 122.820 0.233 0.000 2.506 192 A HA 0.333 4.652 4.320 -0.001 0.000 0.320 192 A C -0.535 177.139 177.584 0.150 0.000 1.424 192 A CA -0.330 51.822 52.037 0.193 0.000 1.044 192 A CB -0.269 18.874 19.000 0.239 0.000 1.140 192 A HN 0.766 nan 8.150 nan 0.000 0.538 193 D N 3.157 123.591 120.400 0.058 0.000 2.396 193 D HA 0.477 5.116 4.640 -0.001 0.000 0.225 193 D C 0.946 177.179 176.300 -0.111 0.000 1.121 193 D CA 0.290 54.287 54.000 -0.005 0.000 0.853 193 D CB 1.363 42.171 40.800 0.013 0.000 1.043 193 D HN 0.410 nan 8.370 nan 0.000 0.500 194 A N 3.855 126.490 122.820 -0.308 0.000 2.208 194 A HA -0.002 4.317 4.320 -0.001 0.000 0.209 194 A C 0.930 178.313 177.584 -0.336 0.000 1.161 194 A CA 0.078 51.714 52.037 -0.668 0.000 0.782 194 A CB -0.700 17.364 19.000 -1.560 0.000 0.816 194 A HN 0.839 nan 8.150 nan 0.000 0.477 195 N N -0.306 118.333 118.700 -0.102 0.000 2.705 195 N HA -0.270 4.470 4.740 -0.001 0.000 0.255 195 N C -0.157 175.393 175.510 0.066 0.000 1.008 195 N CA 0.675 53.780 53.050 0.091 0.000 0.742 195 N CB -1.120 37.582 38.487 0.358 0.000 0.906 195 N HN 0.685 nan 8.380 nan 0.000 0.541 196 Q N -4.608 115.161 119.800 -0.051 0.000 2.424 196 Q HA -0.238 4.101 4.340 -0.001 0.000 0.234 196 Q C 1.295 177.264 176.000 -0.051 0.000 0.748 196 Q CA 0.925 56.709 55.803 -0.032 0.000 1.286 196 Q CB -1.748 26.998 28.738 0.013 0.000 1.494 196 Q HN 0.718 nan 8.270 nan 0.000 0.683 197 G N -0.807 107.879 108.800 -0.190 0.000 2.494 197 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.216 197 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.216 197 G C 0.119 174.986 174.900 -0.055 0.000 1.140 197 G CA -0.069 44.925 45.100 -0.178 0.000 0.801 197 G HN 0.203 nan 8.290 nan 0.000 0.536 198 W N 1.042 122.387 121.300 0.074 0.000 2.261 198 W HA 0.548 5.208 4.660 -0.001 0.000 0.323 198 W C 0.702 177.236 176.519 0.025 0.000 1.243 198 W CA -1.618 55.765 57.345 0.064 0.000 1.210 198 W CB 0.404 29.907 29.460 0.072 0.000 1.149 198 W HN -0.117 nan 8.180 nan 0.000 0.562 199 R N 1.006 121.651 120.500 0.240 0.000 2.539 199 R HA 0.153 4.493 4.340 -0.001 0.000 0.275 199 R C 1.107 177.445 176.300 0.063 0.000 1.077 199 R CA -0.254 55.908 56.100 0.103 0.000 1.097 199 R CB 1.265 31.594 30.300 0.048 0.000 1.018 199 R HN 0.442 nan 8.270 nan 0.000 0.483 200 V N 3.263 123.192 119.914 0.026 0.000 2.392 200 V HA -0.261 3.859 4.120 -0.001 0.000 0.249 200 V C 1.610 177.663 176.094 -0.067 0.000 1.059 200 V CA 2.631 64.932 62.300 0.001 0.000 1.051 200 V CB -0.435 31.383 31.823 -0.008 0.000 0.658 200 V HN 1.003 nan 8.190 nan 0.000 0.455 201 D N -0.949 119.382 120.400 -0.115 0.000 2.144 201 D HA -0.194 4.446 4.640 -0.001 0.000 0.200 201 D C 1.691 177.784 176.300 -0.344 0.000 0.978 201 D CA 1.429 55.314 54.000 -0.192 0.000 0.833 201 D CB -0.763 39.927 40.800 -0.183 0.000 0.961 201 D HN 0.450 nan 8.370 nan 0.000 0.470 202 N N 1.101 119.549 118.700 -0.420 0.000 2.216 202 N HA 0.015 4.755 4.740 -0.001 0.000 0.183 202 N C 1.942 177.108 175.510 -0.573 0.000 1.017 202 N CA 1.419 54.000 53.050 -0.782 0.000 0.861 202 N CB -0.361 37.673 38.487 -0.755 0.000 0.986 202 N HN 0.335 nan 8.380 nan 0.000 0.428 203 A N 1.091 123.739 122.820 -0.287 0.000 1.933 203 A HA -0.040 4.280 4.320 -0.001 0.000 0.218 203 A C 2.300 179.759 177.584 -0.210 0.000 1.175 203 A CA 0.823 52.726 52.037 -0.223 0.000 0.628 203 A CB -0.598 18.489 19.000 0.145 0.000 0.814 203 A HN 0.180 nan 8.150 nan 0.000 0.444 204 I N -0.792 119.673 120.570 -0.176 0.000 2.226 204 I HA -0.268 3.902 4.170 -0.001 0.000 0.245 204 I C 2.753 178.767 176.117 -0.171 0.000 1.100 204 I CA 1.257 62.471 61.300 -0.142 0.000 1.374 204 I CB -0.276 37.651 38.000 -0.122 0.000 1.057 204 I HN 0.280 nan 8.210 nan 0.000 0.413 205 R N 0.315 120.649 120.500 -0.276 0.000 2.096 205 R HA -0.225 4.115 4.340 -0.001 0.000 0.240 205 R C 2.380 178.621 176.300 -0.099 0.000 1.139 205 R CA 1.718 57.670 56.100 -0.247 0.000 0.952 205 R CB -0.721 29.242 30.300 -0.561 0.000 0.854 205 R HN 0.344 nan 8.270 nan 0.000 0.436 206 L N 0.556 121.691 121.223 -0.147 0.000 2.046 206 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 206 L C 2.414 179.254 176.870 -0.050 0.000 1.077 206 L CA 1.811 56.580 54.840 -0.118 0.000 0.747 206 L CB -0.358 41.438 42.059 -0.438 0.000 0.896 206 L HN 0.161 nan 8.230 nan 0.000 0.432 207 A N -0.099 122.687 122.820 -0.057 0.000 1.902 207 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 207 A C 2.364 179.962 177.584 0.024 0.000 1.181 207 A CA 1.800 53.849 52.037 0.021 0.000 0.623 207 A CB -0.570 18.429 19.000 -0.001 0.000 0.818 207 A HN 0.518 nan 8.150 nan 0.000 0.443 208 R N -0.760 119.735 120.500 -0.008 0.000 2.092 208 R HA -0.024 4.315 4.340 -0.001 0.000 0.231 208 R C 2.296 178.609 176.300 0.021 0.000 1.119 208 R CA 1.151 57.251 56.100 -0.001 0.000 0.970 208 R CB -0.359 29.928 30.300 -0.021 0.000 0.864 208 R HN 0.496 nan 8.270 nan 0.000 0.440 209 A N 0.537 123.375 122.820 0.031 0.000 2.167 209 A HA -0.057 4.263 4.320 -0.001 0.000 0.214 209 A C 1.603 179.218 177.584 0.052 0.000 1.151 209 A CA 1.325 53.387 52.037 0.042 0.000 0.735 209 A CB -0.088 18.946 19.000 0.056 0.000 0.802 209 A HN 0.411 nan 8.150 nan 0.000 0.467 210 T N -2.780 111.823 114.554 0.081 0.000 3.228 210 T HA 0.195 4.545 4.350 -0.001 0.000 0.278 210 T C 1.163 175.966 174.700 0.172 0.000 1.014 210 T CA 0.112 62.298 62.100 0.142 0.000 0.904 210 T CB -0.218 68.778 68.868 0.213 0.000 1.110 210 T HN 0.616 nan 8.240 nan 0.000 0.541 211 R N 1.775 122.330 120.500 0.092 0.000 2.237 211 R HA -0.024 4.316 4.340 -0.001 0.000 0.219 211 R C 1.128 177.459 176.300 0.052 0.000 1.080 211 R CA 1.453 57.587 56.100 0.056 0.000 0.995 211 R CB -0.595 29.721 30.300 0.027 0.000 0.875 211 R HN 0.445 nan 8.270 nan 0.000 0.462 212 D N 0.819 121.258 120.400 0.066 0.000 2.319 212 D HA 0.028 4.667 4.640 -0.001 0.000 0.230 212 D C 0.174 176.521 176.300 0.079 0.000 1.094 212 D CA 0.085 54.119 54.000 0.057 0.000 0.856 212 D CB 0.156 40.984 40.800 0.046 0.000 0.915 212 D HN 0.280 nan 8.370 nan 0.000 0.517 213 L N 0.344 121.641 121.223 0.123 0.000 2.354 213 L HA 0.328 4.668 4.340 -0.001 0.000 0.269 213 L C -0.637 176.337 176.870 0.172 0.000 1.005 213 L CA -1.101 53.853 54.840 0.189 0.000 0.819 213 L CB 2.266 44.504 42.059 0.299 0.000 1.311 213 L HN -0.258 nan 8.230 nan 0.000 0.423 214 D N 2.272 122.775 120.400 0.171 0.000 2.467 214 D HA 0.407 5.046 4.640 -0.001 0.000 0.220 214 D C -1.229 175.200 176.300 0.216 0.000 1.103 214 D CA 0.082 54.148 54.000 0.110 0.000 0.886 214 D CB 0.228 41.077 40.800 0.081 0.000 1.025 214 D HN 0.334 nan 8.370 nan 0.000 0.514 215 Y N 0.757 121.092 120.300 0.058 0.000 2.670 215 Y HA 0.551 5.101 4.550 -0.000 0.000 0.334 215 Y C -1.243 174.696 175.900 0.065 0.000 1.185 215 Y CA -1.479 56.663 58.100 0.069 0.000 1.053 215 Y CB 0.742 39.251 38.460 0.081 0.000 1.298 215 Y HN 0.019 nan 8.280 nan 0.000 0.459 216 I N 2.959 123.618 120.570 0.148 0.000 2.315 216 I HA 0.230 4.399 4.170 -0.001 0.000 0.291 216 I C -0.880 175.342 176.117 0.176 0.000 1.006 216 I CA -0.697 60.635 61.300 0.054 0.000 1.265 216 I CB 1.361 39.407 38.000 0.076 0.000 1.387 216 I HN 0.477 nan 8.210 nan 0.000 0.475 217 L N 7.831 129.081 121.223 0.045 0.000 2.283 217 L HA 0.302 4.641 4.340 -0.001 0.000 0.287 217 L C -0.028 176.941 176.870 0.164 0.000 1.073 217 L CA 0.311 55.277 54.840 0.210 0.000 0.822 217 L CB 0.431 42.569 42.059 0.132 0.000 1.186 217 L HN 0.575 nan 8.230 nan 0.000 0.436 218 E N 3.585 123.891 120.200 0.178 0.000 2.145 218 E HA 0.220 4.570 4.350 -0.001 0.000 0.270 218 E C -0.453 176.181 176.600 0.057 0.000 0.906 218 E CA -0.802 55.654 56.400 0.093 0.000 0.761 218 E CB 0.969 30.705 29.700 0.060 0.000 1.116 218 E HN 0.548 nan 8.360 nan 0.000 0.408 219 Q N 4.087 123.917 119.800 0.050 0.000 2.413 219 Q HA -0.164 4.176 4.340 -0.001 0.000 0.364 219 Q C -1.886 174.112 176.000 -0.002 0.000 1.359 219 Q CA 0.726 56.545 55.803 0.026 0.000 1.097 219 Q CB -0.236 28.502 28.738 -0.001 0.000 1.286 219 Q HN 0.505 nan 8.270 nan 0.000 0.358 220 P HA -0.051 nan 4.420 nan 0.000 0.221 220 P C -0.086 177.285 177.300 0.118 0.000 1.150 220 P CA 0.820 64.016 63.100 0.160 0.000 0.800 220 P CB 0.350 32.331 31.700 0.467 0.000 0.787 221 C N -1.589 117.763 119.300 0.088 0.000 3.044 221 C HA 0.417 4.877 4.460 -0.001 0.000 0.315 221 C C 2.107 177.118 174.990 0.035 0.000 1.320 221 C CA -0.742 58.320 59.018 0.074 0.000 1.582 221 C CB 2.066 29.859 27.740 0.088 0.000 2.039 221 C HN 0.093 nan 8.230 nan 0.000 0.466 222 R N 1.112 121.631 120.500 0.033 0.000 2.082 222 R HA -0.057 4.283 4.340 -0.001 0.000 0.228 222 R C 1.085 177.403 176.300 0.029 0.000 1.140 222 R CA 1.996 58.108 56.100 0.020 0.000 0.920 222 R CB -0.348 29.965 30.300 0.022 0.000 0.828 222 R HN 0.913 nan 8.270 nan 0.000 0.430 223 S N -1.276 114.449 115.700 0.041 0.000 2.617 223 S HA -0.014 4.456 4.470 -0.001 0.000 0.269 223 S C 0.706 175.366 174.600 0.099 0.000 1.292 223 S CA -0.703 57.537 58.200 0.067 0.000 1.010 223 S CB 0.894 64.129 63.200 0.058 0.000 0.944 223 S HN 0.373 nan 8.310 nan 0.000 0.536 224 Y N 1.677 121.979 120.300 0.003 0.000 2.128 224 Y HA -0.130 4.419 4.550 -0.001 0.000 0.284 224 Y C 2.095 178.003 175.900 0.014 0.000 1.154 224 Y CA 2.355 60.460 58.100 0.009 0.000 1.149 224 Y CB -0.696 37.769 38.460 0.007 0.000 0.976 224 Y HN 0.837 nan 8.280 nan 0.000 0.505 225 E N 0.385 120.578 120.200 -0.012 0.000 2.058 225 E HA -0.213 4.137 4.350 -0.001 0.000 0.194 225 E C 2.136 178.666 176.600 -0.116 0.000 0.997 225 E CA 1.845 58.185 56.400 -0.101 0.000 0.801 225 E CB -0.249 29.454 29.700 0.005 0.000 0.746 225 E HN 0.605 nan 8.360 nan 0.000 0.450 226 E N -0.331 119.839 120.200 -0.051 0.000 2.058 226 E HA -0.222 4.128 4.350 -0.001 0.000 0.194 226 E C 2.120 178.691 176.600 -0.049 0.000 0.997 226 E CA 1.432 57.813 56.400 -0.032 0.000 0.801 226 E CB -0.197 29.509 29.700 0.009 0.000 0.746 226 E HN 0.313 nan 8.360 nan 0.000 0.450 227 C N 1.004 120.264 119.300 -0.066 0.000 2.413 227 C HA -0.114 4.346 4.460 -0.001 0.000 0.277 227 C C 2.573 177.482 174.990 -0.135 0.000 1.265 227 C CA 0.379 59.358 59.018 -0.064 0.000 1.752 227 C CB -0.712 27.005 27.740 -0.038 0.000 1.998 227 C HN 0.449 nan 8.230 nan 0.000 0.489 228 Q N 0.433 120.069 119.800 -0.273 0.000 2.124 228 Q HA -0.210 4.130 4.340 -0.001 0.000 0.202 228 Q C 2.091 178.008 176.000 -0.138 0.000 0.977 228 Q CA 1.322 56.968 55.803 -0.263 0.000 0.850 228 Q CB -0.660 27.839 28.738 -0.398 0.000 0.901 228 Q HN 0.773 nan 8.270 nan 0.000 0.429 229 Q N 0.201 119.935 119.800 -0.110 0.000 2.170 229 Q HA -0.103 4.237 4.340 -0.001 0.000 0.203 229 Q C 1.952 177.922 176.000 -0.050 0.000 0.976 229 Q CA 1.071 56.833 55.803 -0.067 0.000 0.858 229 Q CB 0.290 28.996 28.738 -0.053 0.000 0.907 229 Q HN 0.183 nan 8.270 nan 0.000 0.433 230 V N 0.527 120.417 119.914 -0.039 0.000 2.453 230 V HA -0.211 3.909 4.120 -0.001 0.000 0.247 230 V C 2.344 178.425 176.094 -0.022 0.000 1.048 230 V CA 1.951 64.242 62.300 -0.016 0.000 1.049 230 V CB -0.616 31.225 31.823 0.030 0.000 0.672 230 V HN 0.357 nan 8.190 nan 0.000 0.457 231 R N 0.289 120.767 120.500 -0.036 0.000 2.193 231 R HA -0.159 4.180 4.340 -0.001 0.000 0.229 231 R C 2.427 178.705 176.300 -0.036 0.000 1.110 231 R CA 1.251 57.330 56.100 -0.036 0.000 0.988 231 R CB -0.277 29.992 30.300 -0.053 0.000 0.871 231 R HN 0.407 nan 8.270 nan 0.000 0.458 232 R N -0.169 120.307 120.500 -0.040 0.000 2.120 232 R HA -0.089 4.251 4.340 -0.001 0.000 0.234 232 R C 1.379 177.662 176.300 -0.029 0.000 1.123 232 R CA 1.573 57.653 56.100 -0.034 0.000 0.975 232 R CB 0.214 30.492 30.300 -0.037 0.000 0.866 232 R HN 0.180 nan 8.270 nan 0.000 0.446 233 V N -0.173 119.723 119.914 -0.030 0.000 3.048 233 V HA 0.243 4.363 4.120 -0.001 0.000 0.241 233 V C 0.643 176.723 176.094 -0.024 0.000 1.129 233 V CA 0.623 62.907 62.300 -0.028 0.000 1.128 233 V CB 0.499 32.302 31.823 -0.034 0.000 0.849 233 V HN 0.289 nan 8.190 nan 0.000 0.475 234 A N 0.468 123.275 122.820 -0.023 0.000 2.309 234 A HA 0.314 4.634 4.320 -0.001 0.000 0.290 234 A C 0.561 178.124 177.584 -0.036 0.000 1.206 234 A CA -0.161 51.861 52.037 -0.025 0.000 0.850 234 A CB 0.053 19.045 19.000 -0.013 0.000 1.118 234 A HN 0.296 nan 8.150 nan 0.000 0.523 235 D N 1.387 121.761 120.400 -0.044 0.000 2.348 235 D HA 0.035 4.675 4.640 -0.001 0.000 0.211 235 D C 0.430 176.687 176.300 -0.073 0.000 0.998 235 D CA 0.708 54.681 54.000 -0.046 0.000 0.873 235 D CB 0.168 40.947 40.800 -0.035 0.000 0.925 235 D HN 0.684 nan 8.370 nan 0.000 0.524 236 Q N 1.171 120.897 119.800 -0.124 0.000 2.386 236 Q HA 0.123 4.462 4.340 -0.001 0.000 0.282 236 Q C -2.276 173.643 176.000 -0.135 0.000 1.050 236 Q CA -0.676 55.002 55.803 -0.210 0.000 0.918 236 Q CB 0.107 28.584 28.738 -0.435 0.000 1.266 236 Q HN -0.007 nan 8.270 nan 0.000 0.423 237 P HA -0.072 nan 4.420 nan 0.000 0.264 237 P C -1.067 176.209 177.300 -0.042 0.000 1.193 237 P CA 0.424 63.491 63.100 -0.056 0.000 0.763 237 P CB 0.410 32.088 31.700 -0.037 0.000 0.810 238 M N 3.605 123.200 119.600 -0.007 0.000 2.238 238 M HA 0.317 4.796 4.480 -0.001 0.000 0.350 238 M C -0.267 176.056 176.300 0.037 0.000 1.138 238 M CA -0.534 54.778 55.300 0.020 0.000 1.040 238 M CB 0.966 33.581 32.600 0.024 0.000 1.639 238 M HN 0.060 nan 8.290 nan 0.000 0.451 239 K N 5.556 125.984 120.400 0.047 0.000 2.235 239 K HA 0.562 4.882 4.320 -0.001 0.000 0.266 239 K C -1.829 174.805 176.600 0.057 0.000 0.980 239 K CA -0.537 55.779 56.287 0.047 0.000 0.849 239 K CB 1.062 33.584 32.500 0.036 0.000 1.098 239 K HN 0.787 nan 8.250 nan 0.000 0.445 240 L N 3.882 125.143 121.223 0.065 0.000 2.309 240 L HA 0.318 4.658 4.340 -0.001 0.000 0.282 240 L C 0.243 177.142 176.870 0.048 0.000 1.036 240 L CA -0.336 54.547 54.840 0.073 0.000 0.806 240 L CB 1.497 43.627 42.059 0.118 0.000 1.220 240 L HN 0.868 nan 8.230 nan 0.000 0.429 241 D N 0.418 120.835 120.400 0.028 0.000 3.000 241 D HA -0.010 4.630 4.640 -0.001 0.000 0.190 241 D C 1.260 177.541 176.300 -0.032 0.000 1.503 241 D CA 0.238 54.243 54.000 0.007 0.000 1.496 241 D CB 0.343 41.148 40.800 0.008 0.000 1.163 241 D HN 0.496 nan 8.370 nan 0.000 0.231 242 E N -0.004 120.140 120.200 -0.093 0.000 2.338 242 E HA -0.046 4.304 4.350 -0.001 0.000 0.197 242 E C 2.064 178.597 176.600 -0.112 0.000 1.007 242 E CA 0.899 57.192 56.400 -0.179 0.000 0.849 242 E CB -0.238 29.250 29.700 -0.354 0.000 0.774 242 E HN 0.478 nan 8.360 nan 0.000 0.506 243 C N -1.292 117.979 119.300 -0.048 0.000 2.539 243 C HA 0.186 4.646 4.460 -0.001 0.000 0.268 243 C C 1.089 176.059 174.990 -0.034 0.000 1.395 243 C CA -0.787 58.220 59.018 -0.019 0.000 1.757 243 C CB -0.845 26.927 27.740 0.054 0.000 1.851 243 C HN -0.053 nan 8.230 nan 0.000 0.545 244 V N 3.607 123.503 119.914 -0.029 0.000 2.229 244 V HA 0.160 4.279 4.120 -0.001 0.000 0.245 244 V C 1.561 177.628 176.094 -0.045 0.000 1.243 244 V CA 1.297 63.577 62.300 -0.033 0.000 1.176 244 V CB -0.942 30.882 31.823 0.001 0.000 1.323 244 V HN 0.752 nan 8.190 nan 0.000 0.499 245 T N -0.430 114.084 114.554 -0.067 0.000 3.086 245 T HA 0.536 4.886 4.350 -0.001 0.000 0.250 245 T C 0.793 175.437 174.700 -0.094 0.000 1.074 245 T CA 0.431 62.486 62.100 -0.075 0.000 0.988 245 T CB 0.616 69.437 68.868 -0.077 0.000 0.988 245 T HN 0.961 nan 8.240 nan 0.000 0.530 246 G N 0.375 109.111 108.800 -0.107 0.000 2.317 246 G HA2 0.366 4.325 3.960 -0.001 0.000 0.293 246 G HA3 0.366 4.325 3.960 -0.001 0.000 0.293 246 G C -0.284 174.500 174.900 -0.193 0.000 1.287 246 G CA -0.312 44.694 45.100 -0.156 0.000 0.850 246 G HN 0.098 nan 8.290 nan 0.000 0.515 247 L N -0.070 120.974 121.223 -0.298 0.000 2.083 247 L HA 0.079 4.418 4.340 -0.001 0.000 0.209 247 L C 2.582 179.280 176.870 -0.287 0.000 1.083 247 L CA 2.283 56.910 54.840 -0.355 0.000 0.752 247 L CB -0.509 41.306 42.059 -0.407 0.000 0.899 247 L HN 0.641 nan 8.230 nan 0.000 0.433 248 H N -1.934 117.019 119.070 -0.196 0.000 2.462 248 H HA -0.083 4.473 4.556 -0.000 0.000 0.292 248 H C 2.035 177.260 175.328 -0.172 0.000 1.049 248 H CA 1.598 57.540 56.048 -0.176 0.000 1.334 248 H CB -0.347 29.339 29.762 -0.128 0.000 1.404 248 H HN 0.332 nan 8.280 nan 0.000 0.544 249 M N 0.861 120.415 119.600 -0.077 0.000 2.156 249 M HA 0.099 4.579 4.480 -0.001 0.000 0.264 249 M C 2.381 178.589 176.300 -0.153 0.000 1.067 249 M CA 1.331 56.536 55.300 -0.159 0.000 1.131 249 M CB -0.428 32.075 32.600 -0.162 0.000 1.368 249 M HN 0.158 nan 8.290 nan 0.000 0.416 250 A N -0.220 122.538 122.820 -0.103 0.000 1.917 250 A HA -0.281 4.039 4.320 -0.001 0.000 0.219 250 A C 2.100 179.741 177.584 0.096 0.000 1.182 250 A CA 2.219 54.256 52.037 -0.001 0.000 0.633 250 A CB -0.945 18.048 19.000 -0.011 0.000 0.819 250 A HN 0.714 nan 8.150 nan 0.000 0.448 251 Q N -0.984 118.780 119.800 -0.061 0.000 2.124 251 Q HA -0.191 4.148 4.340 -0.001 0.000 0.202 251 Q C 2.286 178.328 176.000 0.069 0.000 0.977 251 Q CA 1.657 57.482 55.803 0.036 0.000 0.850 251 Q CB -0.169 28.513 28.738 -0.093 0.000 0.901 251 Q HN 0.880 nan 8.270 nan 0.000 0.429 252 R N 0.064 120.546 120.500 -0.030 0.000 2.161 252 R HA 0.022 4.361 4.340 -0.001 0.000 0.213 252 R C 1.836 178.117 176.300 -0.032 0.000 1.055 252 R CA 0.694 56.766 56.100 -0.047 0.000 0.996 252 R CB -0.255 29.975 30.300 -0.117 0.000 0.901 252 R HN 0.162 nan 8.270 nan 0.000 0.456 253 I N 1.297 121.820 120.570 -0.077 0.000 2.179 253 I HA -0.224 3.946 4.170 -0.001 0.000 0.242 253 I C 2.239 178.416 176.117 0.101 0.000 1.088 253 I CA 1.020 62.342 61.300 0.037 0.000 1.357 253 I CB -0.136 37.878 38.000 0.023 0.000 1.051 253 I HN -0.021 nan 8.210 nan 0.000 0.409 254 V N 1.045 121.025 119.914 0.111 0.000 2.295 254 V HA -0.309 3.811 4.120 -0.001 0.000 0.246 254 V C 2.720 178.860 176.094 0.077 0.000 1.049 254 V CA 2.079 64.434 62.300 0.091 0.000 1.024 254 V CB -1.004 30.892 31.823 0.122 0.000 0.648 254 V HN 0.504 nan 8.190 nan 0.000 0.447 255 A N -0.085 122.789 122.820 0.091 0.000 1.933 255 A HA -0.232 4.088 4.320 -0.001 0.000 0.218 255 A C 1.835 179.461 177.584 0.071 0.000 1.175 255 A CA 2.036 54.116 52.037 0.072 0.000 0.628 255 A CB -0.505 18.536 19.000 0.067 0.000 0.814 255 A HN 0.579 nan 8.150 nan 0.000 0.444 256 D N -0.798 119.662 120.400 0.099 0.000 2.349 256 D HA 0.027 4.667 4.640 -0.001 0.000 0.215 256 D C -0.025 176.325 176.300 0.084 0.000 1.016 256 D CA 0.083 54.147 54.000 0.105 0.000 0.870 256 D CB -0.104 40.802 40.800 0.177 0.000 0.917 256 D HN 0.121 nan 8.370 nan 0.000 0.524 257 R N 0.337 120.882 120.500 0.075 0.000 3.158 257 R HA -0.150 4.189 4.340 -0.001 0.000 0.244 257 R C 1.099 177.444 176.300 0.075 0.000 0.900 257 R CA 0.644 56.779 56.100 0.059 0.000 0.618 257 R CB -2.694 27.626 30.300 0.033 0.000 1.061 257 R HN 0.301 nan 8.270 nan 0.000 0.471 258 G N -0.983 107.893 108.800 0.127 0.000 2.813 258 G HA2 0.340 4.300 3.960 -0.001 0.000 0.209 258 G HA3 0.340 4.300 3.960 -0.001 0.000 0.209 258 G C 0.370 175.347 174.900 0.129 0.000 1.150 258 G CA 0.696 45.893 45.100 0.161 0.000 0.785 258 G HN 0.709 nan 8.290 nan 0.000 0.535 259 A N -0.841 122.039 122.820 0.101 0.000 2.610 259 A HA 0.697 5.017 4.320 -0.001 0.000 0.291 259 A C -0.030 177.584 177.584 0.050 0.000 1.086 259 A CA -0.432 51.651 52.037 0.075 0.000 0.677 259 A CB 0.913 19.971 19.000 0.096 0.000 1.278 259 A HN -0.065 nan 8.150 nan 0.000 0.414 260 E N -0.266 119.957 120.200 0.038 0.000 2.364 260 E HA 0.341 4.690 4.350 -0.001 0.000 0.196 260 E C -0.345 176.277 176.600 0.038 0.000 0.990 260 E CA 0.931 57.350 56.400 0.032 0.000 0.886 260 E CB 0.288 30.000 29.700 0.020 0.000 0.866 260 E HN 0.562 nan 8.360 nan 0.000 0.493 261 I N -0.268 120.326 120.570 0.040 0.000 2.656 261 I HA 0.282 4.452 4.170 -0.001 0.000 0.292 261 I C -1.095 175.048 176.117 0.044 0.000 1.144 261 I CA -0.857 60.466 61.300 0.039 0.000 1.038 261 I CB 2.284 40.303 38.000 0.032 0.000 1.244 261 I HN -0.169 nan 8.210 nan 0.000 0.420 262 C N 4.390 123.715 119.300 0.041 0.000 2.298 262 C HA 0.414 4.874 4.460 -0.001 0.000 0.323 262 C C 0.341 175.359 174.990 0.048 0.000 1.284 262 C CA -0.764 58.283 59.018 0.048 0.000 1.577 262 C CB 0.701 28.472 27.740 0.052 0.000 2.249 262 C HN 0.851 nan 8.230 nan 0.000 0.497 263 C N 5.909 125.239 119.300 0.050 0.000 2.347 263 C HA 0.635 5.095 4.460 -0.001 0.000 0.353 263 C C -0.167 174.872 174.990 0.083 0.000 1.273 263 C CA -0.342 58.712 59.018 0.059 0.000 1.861 263 C CB -1.306 26.464 27.740 0.049 0.000 2.420 263 C HN 0.836 nan 8.230 nan 0.000 0.542 264 L N 7.320 128.619 121.223 0.127 0.000 2.324 264 L HA 0.428 4.767 4.340 -0.001 0.000 0.274 264 L C 0.014 177.023 176.870 0.232 0.000 1.012 264 L CA -0.142 54.814 54.840 0.193 0.000 0.859 264 L CB 0.466 42.710 42.059 0.308 0.000 1.224 264 L HN 0.596 nan 8.230 nan 0.000 0.429 265 K N 3.329 123.813 120.400 0.140 0.000 2.262 265 K HA 0.348 4.668 4.320 -0.001 0.000 0.282 265 K C 0.995 177.629 176.600 0.057 0.000 1.066 265 K CA -0.405 55.956 56.287 0.125 0.000 0.901 265 K CB 2.267 34.837 32.500 0.115 0.000 1.089 265 K HN 0.542 nan 8.250 nan 0.000 0.476 266 I N 1.481 122.057 120.570 0.010 0.000 2.151 266 I HA -0.401 3.768 4.170 -0.001 0.000 0.243 266 I C 2.376 178.449 176.117 -0.073 0.000 1.080 266 I CA 1.889 63.104 61.300 -0.142 0.000 1.339 266 I CB -0.253 37.631 38.000 -0.193 0.000 1.039 266 I HN 0.666 nan 8.210 nan 0.000 0.409 267 S N 0.291 116.004 115.700 0.022 0.000 2.428 267 S HA -0.154 4.316 4.470 -0.001 0.000 0.230 267 S C 1.776 176.354 174.600 -0.037 0.000 1.014 267 S CA 1.235 59.440 58.200 0.009 0.000 0.957 267 S CB -0.521 62.785 63.200 0.176 0.000 0.784 267 S HN 0.394 nan 8.310 nan 0.000 0.499 268 N N 1.552 120.253 118.700 0.003 0.000 2.309 268 N HA 0.118 4.858 4.740 -0.001 0.000 0.182 268 N C 1.334 176.813 175.510 -0.052 0.000 1.018 268 N CA 0.929 53.963 53.050 -0.027 0.000 0.876 268 N CB -0.523 37.952 38.487 -0.019 0.000 0.972 268 N HN 0.499 nan 8.380 nan 0.000 0.434 269 L N -1.511 119.678 121.223 -0.057 0.000 2.558 269 L HA 0.273 4.612 4.340 -0.001 0.000 0.225 269 L C 1.062 177.875 176.870 -0.095 0.000 1.128 269 L CA 0.434 55.229 54.840 -0.076 0.000 0.868 269 L CB 0.026 42.043 42.059 -0.071 0.000 1.006 269 L HN 0.282 nan 8.230 nan 0.000 0.454 270 G N -0.358 108.381 108.800 -0.101 0.000 2.131 270 G HA2 0.050 4.010 3.960 -0.001 0.000 0.201 270 G HA3 0.050 4.010 3.960 -0.001 0.000 0.201 270 G C 0.423 175.261 174.900 -0.103 0.000 1.000 270 G CA -0.209 44.819 45.100 -0.120 0.000 0.680 270 G HN 0.794 nan 8.290 nan 0.000 0.514 271 G N -2.039 106.703 108.800 -0.096 0.000 2.406 271 G HA2 0.278 4.237 3.960 -0.001 0.000 0.680 271 G HA3 0.278 4.237 3.960 -0.001 0.000 0.680 271 G C 0.374 175.201 174.900 -0.123 0.000 1.338 271 G CA -0.081 44.979 45.100 -0.066 0.000 0.941 271 G HN 1.445 nan 8.290 nan 0.000 0.633 272 L N 0.965 122.105 121.223 -0.138 0.000 2.129 272 L HA 0.005 4.344 4.340 -0.001 0.000 0.212 272 L C 2.780 179.530 176.870 -0.199 0.000 1.087 272 L CA 3.325 57.972 54.840 -0.323 0.000 0.757 272 L CB -0.784 41.007 42.059 -0.447 0.000 0.896 272 L HN 0.710 nan 8.230 nan 0.000 0.434 273 S N -0.688 115.103 115.700 0.151 0.000 2.356 273 S HA -0.177 4.293 4.470 -0.001 0.000 0.223 273 S C 1.921 176.586 174.600 0.108 0.000 1.032 273 S CA 1.491 59.872 58.200 0.301 0.000 1.005 273 S CB -0.166 63.265 63.200 0.385 0.000 0.867 273 S HN 0.468 nan 8.310 nan 0.000 0.449 274 K N 1.092 121.507 120.400 0.026 0.000 2.116 274 K HA 0.140 4.460 4.320 -0.001 0.000 0.203 274 K C 2.373 178.947 176.600 -0.044 0.000 1.052 274 K CA 0.854 57.130 56.287 -0.019 0.000 0.952 274 K CB -0.244 32.224 32.500 -0.053 0.000 0.729 274 K HN 0.298 nan 8.250 nan 0.000 0.446 275 A N 1.948 124.690 122.820 -0.131 0.000 1.902 275 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 275 A C 2.120 179.719 177.584 0.026 0.000 1.181 275 A CA 1.317 53.235 52.037 -0.198 0.000 0.623 275 A CB -0.465 18.131 19.000 -0.673 0.000 0.818 275 A HN 0.146 nan 8.150 nan 0.000 0.443 276 R N 0.012 120.512 120.500 -0.000 0.000 2.083 276 R HA -0.132 4.208 4.340 -0.001 0.000 0.237 276 R C 2.221 178.632 176.300 0.184 0.000 1.137 276 R CA 1.816 58.040 56.100 0.207 0.000 0.951 276 R CB -0.413 29.929 30.300 0.070 0.000 0.851 276 R HN 0.565 nan 8.270 nan 0.000 0.434 277 R N -0.722 119.851 120.500 0.122 0.000 2.115 277 R HA -0.038 4.301 4.340 -0.001 0.000 0.230 277 R C 2.209 178.586 176.300 0.127 0.000 1.111 277 R CA 1.722 57.889 56.100 0.113 0.000 0.976 277 R CB -0.217 30.125 30.300 0.071 0.000 0.870 277 R HN 0.275 nan 8.270 nan 0.000 0.445 278 T N 0.681 115.302 114.554 0.112 0.000 2.812 278 T HA -0.064 4.285 4.350 -0.001 0.000 0.264 278 T C 1.784 176.606 174.700 0.203 0.000 1.042 278 T CA 0.529 62.707 62.100 0.130 0.000 1.140 278 T CB -0.084 68.821 68.868 0.062 0.000 0.870 278 T HN 0.163 nan 8.240 nan 0.000 0.445 279 R N 1.347 121.975 120.500 0.214 0.000 2.115 279 R HA -0.178 4.161 4.340 -0.001 0.000 0.239 279 R C 1.796 178.150 176.300 0.091 0.000 1.133 279 R CA 2.145 58.337 56.100 0.153 0.000 0.935 279 R CB -0.707 29.718 30.300 0.208 0.000 0.853 279 R HN 0.309 nan 8.270 nan 0.000 0.433 280 D N -0.509 119.964 120.400 0.121 0.000 2.117 280 D HA -0.151 4.489 4.640 -0.001 0.000 0.197 280 D C 1.610 177.953 176.300 0.072 0.000 0.987 280 D CA 0.974 55.025 54.000 0.085 0.000 0.829 280 D CB -0.412 40.456 40.800 0.113 0.000 0.961 280 D HN 0.220 nan 8.370 nan 0.000 0.460 281 F N 1.002 120.949 119.950 -0.005 0.000 2.102 281 F HA -0.101 4.426 4.527 -0.001 0.000 0.298 281 F C 2.030 177.798 175.800 -0.053 0.000 1.105 281 F CA 1.158 59.146 58.000 -0.020 0.000 1.239 281 F CB -0.282 38.714 39.000 -0.007 0.000 0.991 281 F HN -0.109 nan 8.300 nan 0.000 0.474 282 L N -0.035 121.167 121.223 -0.034 0.000 2.093 282 L HA -0.233 4.106 4.340 -0.001 0.000 0.208 282 L C 2.471 179.154 176.870 -0.312 0.000 1.085 282 L CA 0.686 55.425 54.840 -0.169 0.000 0.755 282 L CB -0.616 41.446 42.059 0.005 0.000 0.904 282 L HN 0.200 nan 8.230 nan 0.000 0.435 283 I N -0.162 120.248 120.570 -0.267 0.000 2.252 283 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 283 I C 1.881 177.740 176.117 -0.430 0.000 1.102 283 I CA 1.431 62.487 61.300 -0.406 0.000 1.385 283 I CB -0.942 36.937 38.000 -0.202 0.000 1.064 283 I HN 0.279 nan 8.210 nan 0.000 0.414 284 D N 0.884 121.109 120.400 -0.292 0.000 2.309 284 D HA -0.116 4.524 4.640 -0.001 0.000 0.212 284 D C 1.486 177.596 176.300 -0.318 0.000 0.968 284 D CA 0.762 54.612 54.000 -0.250 0.000 0.882 284 D CB -0.265 40.429 40.800 -0.177 0.000 0.918 284 D HN 0.343 nan 8.370 nan 0.000 0.503 285 N N 0.423 118.861 118.700 -0.436 0.000 2.235 285 N HA 0.077 4.817 4.740 -0.001 0.000 0.209 285 N C -0.301 175.003 175.510 -0.343 0.000 1.122 285 N CA -0.042 52.771 53.050 -0.395 0.000 0.845 285 N CB 0.565 38.739 38.487 -0.521 0.000 1.004 285 N HN 0.107 nan 8.380 nan 0.000 0.499 286 R N -0.197 120.012 120.500 -0.486 0.000 3.422 286 R HA -0.189 4.151 4.340 -0.001 0.000 0.267 286 R C -0.340 175.694 176.300 -0.443 0.000 1.074 286 R CA 0.321 56.029 56.100 -0.652 0.000 0.718 286 R CB -1.901 28.249 30.300 -0.249 0.000 1.157 286 R HN 0.164 nan 8.270 nan 0.000 0.440 287 M N 1.199 120.548 119.600 -0.419 0.000 2.129 287 M HA 0.375 4.855 4.480 -0.001 0.000 0.348 287 M C -2.339 173.878 176.300 -0.138 0.000 1.116 287 M CA -2.329 52.858 55.300 -0.187 0.000 1.022 287 M CB 1.078 33.604 32.600 -0.123 0.000 1.599 287 M HN -0.234 nan 8.290 nan 0.000 0.449 288 P HA 0.120 nan 4.420 nan 0.000 0.265 288 P C -1.304 176.030 177.300 0.057 0.000 1.193 288 P CA -0.217 62.969 63.100 0.143 0.000 0.765 288 P CB 0.263 32.046 31.700 0.138 0.000 0.823 289 V N 1.358 121.302 119.914 0.050 0.000 3.040 289 V HA 0.676 4.795 4.120 -0.001 0.000 0.312 289 V C -0.729 175.363 176.094 -0.004 0.000 1.115 289 V CA -1.001 61.306 62.300 0.011 0.000 0.998 289 V CB 2.386 34.195 31.823 -0.023 0.000 1.042 289 V HN 0.129 nan 8.190 nan 0.000 0.433 290 V N 2.293 122.209 119.914 0.003 0.000 2.417 290 V HA 0.815 4.934 4.120 -0.001 0.000 0.291 290 V C 0.525 176.621 176.094 0.005 0.000 1.024 290 V CA 0.028 62.333 62.300 0.008 0.000 0.861 290 V CB 1.477 33.322 31.823 0.035 0.000 0.985 290 V HN 1.369 nan 8.190 nan 0.000 0.436 291 A N 5.328 128.119 122.820 -0.049 0.000 2.253 291 A HA 0.814 5.133 4.320 -0.001 0.000 0.316 291 A C 0.049 177.722 177.584 0.148 0.000 1.327 291 A CA -0.329 51.668 52.037 -0.067 0.000 0.917 291 A CB 0.266 19.003 19.000 -0.437 0.000 1.162 291 A HN 1.004 nan 8.150 nan 0.000 0.535 292 E N 1.438 121.804 120.200 0.275 0.000 2.269 292 E HA 0.694 5.043 4.350 -0.001 0.000 0.243 292 E C -1.568 175.153 176.600 0.202 0.000 1.114 292 E CA -0.819 55.710 56.400 0.215 0.000 0.896 292 E CB 0.812 30.619 29.700 0.178 0.000 1.811 292 E HN 0.321 nan 8.360 nan 0.000 0.472 293 D N -1.462 119.030 120.400 0.153 0.000 2.677 293 D HA 0.269 4.909 4.640 -0.001 0.000 0.298 293 D C 0.454 176.852 176.300 0.162 0.000 1.250 293 D CA 0.257 54.345 54.000 0.147 0.000 0.888 293 D CB 2.032 42.907 40.800 0.125 0.000 1.397 293 D HN 0.405 nan 8.370 nan 0.000 0.461 294 S N -0.283 115.539 115.700 0.203 0.000 2.356 294 S HA 0.021 4.491 4.470 -0.001 0.000 0.223 294 S C 0.892 175.633 174.600 0.234 0.000 1.032 294 S CA 0.490 58.822 58.200 0.220 0.000 1.005 294 S CB 0.471 63.833 63.200 0.269 0.000 0.867 294 S HN 0.608 nan 8.310 nan 0.000 0.449 295 W N -0.696 120.533 121.300 -0.117 0.000 3.002 295 W HA 0.422 5.082 4.660 -0.001 0.000 0.346 295 W C -0.829 175.625 176.519 -0.109 0.000 1.158 295 W CA -0.247 56.993 57.345 -0.174 0.000 1.150 295 W CB 0.809 30.113 29.460 -0.261 0.000 1.446 295 W HN 0.643 nan 8.180 nan 0.000 0.564 296 G N 0.403 109.031 108.800 -0.287 0.000 2.368 296 G HA2 0.397 4.357 3.960 -0.001 0.000 0.302 296 G HA3 0.397 4.357 3.960 -0.001 0.000 0.302 296 G C -0.653 174.131 174.900 -0.193 0.000 1.329 296 G CA -0.139 44.874 45.100 -0.144 0.000 0.935 296 G HN 0.959 nan 8.290 nan 0.000 0.590 297 G N -1.071 107.668 108.800 -0.102 0.000 2.582 297 G HA2 0.489 4.449 3.960 -0.001 0.000 0.232 297 G HA3 0.489 4.449 3.960 -0.001 0.000 0.232 297 G C 0.761 175.613 174.900 -0.080 0.000 1.458 297 G CA 0.721 45.764 45.100 -0.094 0.000 1.062 297 G HN 0.686 nan 8.290 nan 0.000 0.566 298 E N -0.781 119.377 120.200 -0.069 0.000 2.153 298 E HA -0.058 4.292 4.350 -0.001 0.000 0.194 298 E C 2.389 178.969 176.600 -0.034 0.000 0.988 298 E CA 0.676 57.044 56.400 -0.053 0.000 0.811 298 E CB -0.091 29.577 29.700 -0.053 0.000 0.746 298 E HN 0.475 nan 8.360 nan 0.000 0.466 299 I N 0.335 120.880 120.570 -0.042 0.000 2.233 299 I HA -0.203 3.967 4.170 -0.001 0.000 0.243 299 I C 2.339 178.457 176.117 0.001 0.000 1.093 299 I CA 0.912 62.196 61.300 -0.025 0.000 1.380 299 I CB -0.374 37.595 38.000 -0.052 0.000 1.067 299 I HN 0.091 nan 8.210 nan 0.000 0.413 300 A N 0.478 123.296 122.820 -0.004 0.000 1.908 300 A HA -0.201 4.119 4.320 -0.001 0.000 0.218 300 A C 2.485 180.079 177.584 0.017 0.000 1.181 300 A CA 2.311 54.358 52.037 0.016 0.000 0.627 300 A CB -0.769 18.237 19.000 0.009 0.000 0.818 300 A HN 0.398 nan 8.150 nan 0.000 0.445 301 S N -0.151 115.544 115.700 -0.008 0.000 2.402 301 S HA 0.024 4.493 4.470 -0.001 0.000 0.229 301 S C 2.235 176.847 174.600 0.020 0.000 1.021 301 S CA 1.002 59.197 58.200 -0.008 0.000 0.974 301 S CB -0.396 62.778 63.200 -0.042 0.000 0.800 301 S HN 0.793 nan 8.310 nan 0.000 0.484 302 A N 1.663 124.507 122.820 0.040 0.000 1.902 302 A HA 0.135 4.455 4.320 -0.001 0.000 0.217 302 A C 2.352 180.053 177.584 0.195 0.000 1.181 302 A CA 1.606 53.700 52.037 0.095 0.000 0.623 302 A CB -1.015 18.058 19.000 0.123 0.000 0.818 302 A HN 0.510 nan 8.150 nan 0.000 0.443 303 A N -0.620 122.288 122.820 0.147 0.000 1.898 303 A HA 0.029 4.349 4.320 -0.001 0.000 0.216 303 A C 2.207 179.882 177.584 0.151 0.000 1.181 303 A CA 1.657 53.776 52.037 0.137 0.000 0.620 303 A CB -0.875 18.148 19.000 0.038 0.000 0.819 303 A HN 0.364 nan 8.150 nan 0.000 0.442 304 V N -0.170 119.819 119.914 0.124 0.000 2.343 304 V HA -0.258 3.861 4.120 -0.001 0.000 0.247 304 V C 3.021 179.206 176.094 0.151 0.000 1.051 304 V CA 1.991 64.392 62.300 0.169 0.000 1.036 304 V CB -1.074 30.815 31.823 0.110 0.000 0.654 304 V HN 0.615 nan 8.190 nan 0.000 0.451 305 A N -1.071 121.786 122.820 0.061 0.000 1.929 305 A HA -0.208 4.112 4.320 -0.001 0.000 0.216 305 A C 1.959 179.520 177.584 -0.037 0.000 1.176 305 A CA 1.805 53.820 52.037 -0.036 0.000 0.628 305 A CB -0.707 18.226 19.000 -0.113 0.000 0.816 305 A HN 0.696 nan 8.150 nan 0.000 0.444 306 H N -2.396 116.760 119.070 0.143 0.000 2.357 306 H HA -0.044 4.512 4.556 -0.000 0.000 0.301 306 H C 1.773 177.209 175.328 0.181 0.000 1.082 306 H CA 1.771 57.938 56.048 0.198 0.000 1.342 306 H CB -0.219 29.645 29.762 0.170 0.000 1.389 306 H HN 0.508 nan 8.280 nan 0.000 0.511 307 F N 1.497 121.500 119.950 0.089 0.000 2.126 307 F HA -0.239 4.288 4.527 -0.001 0.000 0.299 307 F C 2.406 178.211 175.800 0.009 0.000 1.096 307 F CA 1.245 59.251 58.000 0.009 0.000 1.255 307 F CB -0.773 38.217 39.000 -0.016 0.000 0.997 307 F HN 0.146 nan 8.300 nan 0.000 0.479 308 A N 0.075 122.872 122.820 -0.039 0.000 1.898 308 A HA 0.036 4.356 4.320 -0.001 0.000 0.216 308 A C 2.396 179.893 177.584 -0.145 0.000 1.181 308 A CA 1.663 53.601 52.037 -0.165 0.000 0.620 308 A CB -1.497 17.437 19.000 -0.110 0.000 0.819 308 A HN 0.453 nan 8.150 nan 0.000 0.442 309 A N 0.101 122.864 122.820 -0.095 0.000 2.067 309 A HA 0.033 4.353 4.320 -0.001 0.000 0.219 309 A C 2.078 179.608 177.584 -0.089 0.000 1.158 309 A CA 1.769 53.716 52.037 -0.150 0.000 0.661 309 A CB -0.590 18.274 19.000 -0.227 0.000 0.801 309 A HN 0.938 nan 8.150 nan 0.000 0.452 310 S N -1.078 114.627 115.700 0.009 0.000 2.582 310 S HA 0.191 4.661 4.470 -0.001 0.000 0.234 310 S C 0.207 174.800 174.600 -0.013 0.000 0.961 310 S CA -0.072 58.159 58.200 0.053 0.000 0.953 310 S CB -0.287 63.004 63.200 0.152 0.000 0.800 310 S HN 0.233 nan 8.310 nan 0.000 0.471 311 T N 4.728 119.230 114.554 -0.088 0.000 2.767 311 T HA 0.430 4.780 4.350 -0.001 0.000 0.284 311 T C -2.908 171.761 174.700 -0.050 0.000 0.973 311 T CA -1.619 60.421 62.100 -0.100 0.000 0.996 311 T CB 1.171 69.921 68.868 -0.198 0.000 0.927 311 T HN 0.007 nan 8.240 nan 0.000 0.456 312 P HA -0.007 nan 4.420 nan 0.000 0.258 312 P C 0.827 178.120 177.300 -0.011 0.000 1.172 312 P CA 0.303 63.422 63.100 0.032 0.000 0.762 312 P CB 0.462 32.254 31.700 0.154 0.000 0.764 313 E N 3.416 123.578 120.200 -0.063 0.000 2.130 313 E HA -0.305 4.044 4.350 -0.001 0.000 0.196 313 E C 1.556 178.077 176.600 -0.132 0.000 0.998 313 E CA 1.280 57.623 56.400 -0.096 0.000 0.806 313 E CB -0.009 29.630 29.700 -0.101 0.000 0.738 313 E HN 0.521 nan 8.360 nan 0.000 0.459 314 E N -1.034 119.048 120.200 -0.197 0.000 2.085 314 E HA -0.198 4.152 4.350 -0.001 0.000 0.194 314 E C 1.044 177.327 176.600 -0.528 0.000 0.994 314 E CA 1.347 57.496 56.400 -0.419 0.000 0.801 314 E CB -0.013 29.321 29.700 -0.610 0.000 0.743 314 E HN 0.338 nan 8.360 nan 0.000 0.453 315 F N -0.501 119.416 119.950 -0.055 0.000 2.706 315 F HA 0.196 4.723 4.527 -0.000 0.000 0.308 315 F C 0.268 176.029 175.800 -0.066 0.000 1.095 315 F CA -0.549 57.418 58.000 -0.055 0.000 1.244 315 F CB 0.466 39.433 39.000 -0.054 0.000 1.063 315 F HN -0.024 nan 8.300 nan 0.000 0.582 316 L N 1.799 123.049 121.223 0.045 0.000 2.385 316 L HA 0.194 4.534 4.340 -0.001 0.000 0.281 316 L C 0.990 177.848 176.870 -0.021 0.000 1.106 316 L CA 0.099 54.930 54.840 -0.015 0.000 0.856 316 L CB -0.114 41.902 42.059 -0.070 0.000 1.186 316 L HN 0.029 nan 8.230 nan 0.000 0.453 317 I N 3.454 124.022 120.570 -0.003 0.000 2.193 317 I HA -0.061 4.109 4.170 -0.001 0.000 0.240 317 I C 0.607 176.723 176.117 -0.001 0.000 1.084 317 I CA 0.958 62.257 61.300 -0.001 0.000 1.365 317 I CB -1.105 36.902 38.000 0.011 0.000 1.064 317 I HN 0.896 nan 8.210 nan 0.000 0.410 318 N N -1.757 116.951 118.700 0.013 0.000 3.116 318 N HA 0.314 5.054 4.740 -0.001 0.000 0.244 318 N C -0.772 174.768 175.510 0.052 0.000 1.485 318 N CA -0.648 52.430 53.050 0.047 0.000 0.884 318 N CB 1.800 40.374 38.487 0.144 0.000 1.415 318 N HN -0.104 nan 8.380 nan 0.000 0.524 319 S N -1.514 114.224 115.700 0.062 0.000 2.900 319 S HA 0.838 5.307 4.470 -0.001 0.000 0.320 319 S C -1.577 173.078 174.600 0.092 0.000 1.130 319 S CA -0.355 57.886 58.200 0.069 0.000 0.863 319 S CB 1.274 64.470 63.200 -0.007 0.000 1.295 319 S HN 0.861 nan 8.310 nan 0.000 0.596 320 T N 0.947 115.530 114.554 0.049 0.000 2.923 320 T HA 0.417 4.767 4.350 -0.001 0.000 0.311 320 T C -2.251 172.434 174.700 -0.025 0.000 1.183 320 T CA -0.657 61.431 62.100 -0.019 0.000 1.020 320 T CB 1.118 70.011 68.868 0.042 0.000 1.165 320 T HN 0.643 nan 8.240 nan 0.000 0.482 321 D N 5.500 125.864 120.400 -0.059 0.000 2.563 321 D HA 0.163 4.803 4.640 -0.001 0.000 0.222 321 D C 1.579 177.829 176.300 -0.083 0.000 1.145 321 D CA -0.494 53.454 54.000 -0.087 0.000 1.001 321 D CB 0.088 40.807 40.800 -0.135 0.000 1.049 321 D HN 0.503 nan 8.370 nan 0.000 0.515 322 L N 0.729 121.913 121.223 -0.065 0.000 2.127 322 L HA -0.234 4.105 4.340 -0.001 0.000 0.211 322 L C 2.619 179.351 176.870 -0.230 0.000 1.089 322 L CA 1.057 55.802 54.840 -0.157 0.000 0.757 322 L CB -0.602 41.314 42.059 -0.238 0.000 0.899 322 L HN 0.360 nan 8.230 nan 0.000 0.434 323 M N -0.943 118.551 119.600 -0.176 0.000 2.279 323 M HA -0.131 4.349 4.480 -0.001 0.000 0.264 323 M C 1.120 177.313 176.300 -0.178 0.000 1.062 323 M CA 1.775 56.978 55.300 -0.163 0.000 1.099 323 M CB -1.241 31.292 32.600 -0.112 0.000 1.394 323 M HN 0.188 nan 8.290 nan 0.000 0.426 324 N N 0.166 118.719 118.700 -0.245 0.000 2.461 324 N HA 0.039 4.778 4.740 -0.001 0.000 0.188 324 N C 0.654 175.910 175.510 -0.424 0.000 1.134 324 N CA 0.571 53.431 53.050 -0.317 0.000 0.878 324 N CB -0.372 37.900 38.487 -0.359 0.000 0.972 324 N HN 0.565 nan 8.380 nan 0.000 0.456 325 Y N -0.156 119.999 120.300 -0.241 0.000 2.482 325 Y HA 0.207 4.757 4.550 -0.000 0.000 0.270 325 Y C 0.301 176.177 175.900 -0.040 0.000 1.152 325 Y CA -0.149 57.854 58.100 -0.161 0.000 1.292 325 Y CB 0.354 38.573 38.460 -0.402 0.000 1.070 325 Y HN -0.049 nan 8.280 nan 0.000 0.528 326 N N -0.910 117.798 118.700 0.013 0.000 2.335 326 N HA 0.141 4.881 4.740 -0.001 0.000 0.304 326 N C 0.764 176.273 175.510 -0.002 0.000 1.135 326 N CA 0.205 53.290 53.050 0.059 0.000 0.817 326 N CB 1.542 40.056 38.487 0.046 0.000 1.294 326 N HN -0.006 nan 8.380 nan 0.000 0.497 327 T N -2.331 112.235 114.554 0.019 0.000 3.100 327 T HA 0.231 4.580 4.350 -0.001 0.000 0.253 327 T C 0.727 175.428 174.700 0.001 0.000 1.118 327 T CA 0.484 62.583 62.100 -0.002 0.000 1.058 327 T CB 0.506 69.377 68.868 0.005 0.000 0.953 327 T HN 0.301 nan 8.240 nan 0.000 0.515 328 R N 0.143 120.649 120.500 0.011 0.000 2.888 328 R HA 0.742 5.081 4.340 -0.001 0.000 0.264 328 R C -1.087 175.206 176.300 -0.012 0.000 1.045 328 R CA -0.768 55.334 56.100 0.004 0.000 0.962 328 R CB 2.014 32.327 30.300 0.020 0.000 1.210 328 R HN 0.039 nan 8.270 nan 0.000 0.479 329 S N -0.477 115.210 115.700 -0.022 0.000 2.536 329 S HA 0.248 4.718 4.470 -0.001 0.000 0.298 329 S C 0.538 175.104 174.600 -0.056 0.000 1.083 329 S CA -0.732 57.442 58.200 -0.043 0.000 0.995 329 S CB 1.975 65.145 63.200 -0.049 0.000 1.058 329 S HN 0.791 nan 8.310 nan 0.000 0.488 330 T N -1.291 113.219 114.554 -0.074 0.000 3.014 330 T HA 0.422 4.771 4.350 -0.001 0.000 0.250 330 T C 0.724 175.328 174.700 -0.160 0.000 1.060 330 T CA 0.202 62.239 62.100 -0.105 0.000 1.040 330 T CB 0.172 68.990 68.868 -0.084 0.000 0.971 330 T HN 0.742 nan 8.240 nan 0.000 0.497 331 G N 0.973 109.696 108.800 -0.129 0.000 2.660 331 G HA2 0.600 4.560 3.960 -0.001 0.000 0.294 331 G HA3 0.600 4.560 3.960 -0.001 0.000 0.294 331 G C -1.888 172.952 174.900 -0.100 0.000 1.369 331 G CA -0.801 44.214 45.100 -0.142 0.000 0.912 331 G HN 0.150 nan 8.290 nan 0.000 0.479 332 L N 1.402 122.567 121.223 -0.096 0.000 2.275 332 L HA 0.758 5.098 4.340 -0.001 0.000 0.288 332 L C 1.156 178.006 176.870 -0.034 0.000 1.046 332 L CA 1.124 55.931 54.840 -0.055 0.000 0.805 332 L CB 0.365 42.399 42.059 -0.043 0.000 1.193 332 L HN 1.464 nan 8.230 nan 0.000 0.426 333 G N 2.501 111.289 108.800 -0.020 0.000 2.601 333 G HA2 0.377 4.336 3.960 -0.001 0.000 0.224 333 G HA3 0.377 4.336 3.960 -0.001 0.000 0.224 333 G C 0.195 175.093 174.900 -0.005 0.000 1.171 333 G CA -0.259 44.838 45.100 -0.005 0.000 1.009 333 G HN 1.689 nan 8.290 nan 0.000 0.589 334 G N -0.359 108.448 108.800 0.013 0.000 2.627 334 G HA2 0.383 4.343 3.960 -0.001 0.000 0.214 334 G HA3 0.383 4.343 3.960 -0.001 0.000 0.214 334 G C -2.140 172.768 174.900 0.012 0.000 1.331 334 G CA 0.773 45.881 45.100 0.013 0.000 0.891 334 G HN 1.518 nan 8.290 nan 0.000 0.539 335 P HA 0.480 nan 4.420 nan 0.000 0.274 335 P C 0.194 177.501 177.300 0.012 0.000 1.256 335 P CA 0.595 63.693 63.100 -0.003 0.000 0.795 335 P CB 0.940 32.625 31.700 -0.024 0.000 1.038 336 T N -3.097 111.485 114.554 0.047 0.000 2.930 336 T HA 0.589 4.939 4.350 -0.001 0.000 0.290 336 T C -0.520 174.251 174.700 0.118 0.000 1.052 336 T CA -0.795 61.341 62.100 0.060 0.000 1.017 336 T CB 1.013 69.906 68.868 0.042 0.000 1.137 336 T HN 0.141 nan 8.240 nan 0.000 0.511 337 V N 2.075 122.052 119.914 0.106 0.000 2.444 337 V HA 0.572 4.692 4.120 -0.001 0.000 0.294 337 V C -1.002 175.204 176.094 0.187 0.000 1.022 337 V CA -0.675 61.703 62.300 0.131 0.000 0.850 337 V CB 0.943 32.796 31.823 0.050 0.000 0.992 337 V HN 1.141 nan 8.190 nan 0.000 0.426 338 H N 3.466 122.636 119.070 0.168 0.000 2.840 338 H HA 0.427 4.982 4.556 -0.001 0.000 0.340 338 H C -0.094 175.282 175.328 0.079 0.000 1.004 338 H CA -0.445 55.655 56.048 0.086 0.000 1.288 338 H CB 1.241 30.975 29.762 -0.048 0.000 1.607 338 H HN 0.677 nan 8.280 nan 0.000 0.522 339 Q N 3.885 123.360 119.800 -0.542 0.000 2.439 339 Q HA -0.212 4.128 4.340 -0.001 0.000 0.325 339 Q C 0.902 176.649 176.000 -0.422 0.000 1.372 339 Q CA 1.191 56.689 55.803 -0.508 0.000 0.909 339 Q CB -1.379 26.972 28.738 -0.645 0.000 1.167 339 Q HN 1.301 nan 8.270 nan 0.000 0.418 340 G N -0.327 108.174 108.800 -0.499 0.000 2.168 340 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.257 340 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.257 340 G C -0.103 174.578 174.900 -0.364 0.000 0.997 340 G CA 0.590 45.212 45.100 -0.796 0.000 0.708 340 G HN 0.392 nan 8.290 nan 0.000 0.520 341 R N -1.181 119.203 120.500 -0.193 0.000 2.686 341 R HA 0.669 5.008 4.340 -0.001 0.000 0.286 341 R C -0.793 175.397 176.300 -0.183 0.000 0.969 341 R CA -1.103 54.871 56.100 -0.210 0.000 0.898 341 R CB 1.900 32.024 30.300 -0.293 0.000 1.183 341 R HN 0.164 nan 8.270 nan 0.000 0.456 342 L N 2.859 123.918 121.223 -0.274 0.000 2.264 342 L HA 0.371 4.711 4.340 -0.001 0.000 0.289 342 L C -1.476 175.195 176.870 -0.333 0.000 1.044 342 L CA -0.156 54.574 54.840 -0.183 0.000 0.807 342 L CB 0.378 42.364 42.059 -0.122 0.000 1.192 342 L HN 0.453 nan 8.230 nan 0.000 0.425 343 Y N 4.159 124.420 120.300 -0.065 0.000 2.352 343 Y HA 0.698 5.247 4.550 -0.001 0.000 0.339 343 Y C 0.675 176.512 175.900 -0.106 0.000 0.992 343 Y CA -0.441 57.606 58.100 -0.088 0.000 1.100 343 Y CB 1.631 40.052 38.460 -0.065 0.000 1.192 343 Y HN 0.783 nan 8.280 nan 0.000 0.458 344 A N 1.924 124.726 122.820 -0.030 0.000 2.296 344 A HA 0.528 4.848 4.320 -0.001 0.000 0.264 344 A C 0.144 177.743 177.584 0.024 0.000 1.097 344 A CA -0.415 51.541 52.037 -0.134 0.000 0.811 344 A CB -0.045 18.794 19.000 -0.267 0.000 1.072 344 A HN 0.762 nan 8.150 nan 0.000 0.495 345 S N -0.391 115.328 115.700 0.033 0.000 2.610 345 S HA 0.403 4.872 4.470 -0.001 0.000 0.273 345 S C -0.434 174.407 174.600 0.400 0.000 1.274 345 S CA -0.426 57.887 58.200 0.188 0.000 1.023 345 S CB 1.194 64.494 63.200 0.167 0.000 0.962 345 S HN 0.559 nan 8.310 nan 0.000 0.523 346 D N 0.576 121.168 120.400 0.320 0.000 2.433 346 D HA 0.127 4.767 4.640 -0.001 0.000 0.211 346 D C 0.624 177.021 176.300 0.162 0.000 1.114 346 D CA 0.330 54.552 54.000 0.370 0.000 0.837 346 D CB 0.329 41.347 40.800 0.364 0.000 0.984 346 D HN 0.771 nan 8.370 nan 0.000 0.505 347 T N -0.568 114.061 114.554 0.126 0.000 2.868 347 T HA 0.378 4.727 4.350 -0.001 0.000 0.292 347 T C -2.648 172.069 174.700 0.029 0.000 1.028 347 T CA -1.722 60.415 62.100 0.063 0.000 1.059 347 T CB 1.228 70.133 68.868 0.062 0.000 0.991 347 T HN -0.270 nan 8.240 nan 0.000 0.531 348 P HA 0.354 nan 4.420 nan 0.000 0.265 348 P C 1.008 178.296 177.300 -0.020 0.000 1.187 348 P CA 1.383 64.464 63.100 -0.033 0.000 0.766 348 P CB -0.093 31.595 31.700 -0.020 0.000 0.820 349 G N 1.735 110.501 108.800 -0.056 0.000 2.542 349 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.235 349 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.235 349 G C 0.605 175.449 174.900 -0.092 0.000 1.286 349 G CA -0.137 44.937 45.100 -0.044 0.000 0.904 349 G HN 0.455 nan 8.290 nan 0.000 0.577 350 L N 1.680 122.893 121.223 -0.016 0.000 2.313 350 L HA 0.304 4.644 4.340 -0.001 0.000 0.214 350 L C 2.437 179.456 176.870 0.248 0.000 1.119 350 L CA 1.364 56.248 54.840 0.074 0.000 0.809 350 L CB -0.563 41.548 42.059 0.086 0.000 0.933 350 L HN 2.205 nan 8.230 nan 0.000 0.449 351 G N 0.531 109.415 108.800 0.139 0.000 2.160 351 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.244 351 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.244 351 G C -0.227 174.722 174.900 0.082 0.000 1.022 351 G CA 0.303 45.478 45.100 0.126 0.000 0.741 351 G HN 0.198 nan 8.290 nan 0.000 0.508 352 V N 0.467 120.416 119.914 0.057 0.000 2.888 352 V HA 0.909 5.028 4.120 -0.001 0.000 0.309 352 V C 0.160 176.247 176.094 -0.011 0.000 1.114 352 V CA 0.492 62.802 62.300 0.017 0.000 0.940 352 V CB 2.472 34.302 31.823 0.012 0.000 1.021 352 V HN 1.159 nan 8.190 nan 0.000 0.426 353 T N 4.126 118.656 114.554 -0.041 0.000 2.908 353 T HA 0.746 5.095 4.350 -0.001 0.000 0.290 353 T C -3.082 171.499 174.700 -0.197 0.000 1.034 353 T CA -2.410 59.645 62.100 -0.074 0.000 1.010 353 T CB 1.915 70.775 68.868 -0.015 0.000 1.068 353 T HN 0.482 nan 8.240 nan 0.000 0.481 354 P HA 0.205 nan 4.420 nan 0.000 0.268 354 P C -0.574 176.302 177.300 -0.706 0.000 1.204 354 P CA -0.130 62.548 63.100 -0.703 0.000 0.768 354 P CB 0.278 31.200 31.700 -1.298 0.000 0.842 355 D N 2.790 122.906 120.400 -0.474 0.000 2.517 355 D HA 0.083 4.723 4.640 -0.001 0.000 0.220 355 D C 0.514 176.648 176.300 -0.276 0.000 1.158 355 D CA -0.194 53.642 54.000 -0.273 0.000 0.992 355 D CB -0.561 40.147 40.800 -0.154 0.000 1.058 355 D HN 0.137 nan 8.370 nan 0.000 0.516 356 F N 1.490 121.357 119.950 -0.139 0.000 2.202 356 F HA -0.119 4.408 4.527 -0.001 0.000 0.301 356 F C 2.024 177.786 175.800 -0.062 0.000 1.082 356 F CA 0.943 58.852 58.000 -0.151 0.000 1.313 356 F CB -0.451 38.487 39.000 -0.103 0.000 1.024 356 F HN 0.379 nan 8.300 nan 0.000 0.495 357 N N -0.738 118.038 118.700 0.127 0.000 2.142 357 N HA -0.139 4.600 4.740 -0.001 0.000 0.186 357 N C 1.861 177.402 175.510 0.051 0.000 1.023 357 N CA 1.264 54.363 53.050 0.082 0.000 0.852 357 N CB -0.189 38.334 38.487 0.059 0.000 0.998 357 N HN 0.082 nan 8.380 nan 0.000 0.424 358 S N 0.788 116.498 115.700 0.015 0.000 2.387 358 S HA 0.060 4.530 4.470 -0.001 0.000 0.226 358 S C 1.945 176.555 174.600 0.017 0.000 1.026 358 S CA 0.569 58.773 58.200 0.006 0.000 0.972 358 S CB -0.108 63.079 63.200 -0.021 0.000 0.814 358 S HN 0.217 nan 8.310 nan 0.000 0.477 359 L N 0.893 122.111 121.223 -0.008 0.000 2.093 359 L HA 0.085 4.424 4.340 -0.001 0.000 0.208 359 L C 1.578 178.542 176.870 0.156 0.000 1.085 359 L CA 0.681 55.537 54.840 0.027 0.000 0.755 359 L CB -1.093 40.872 42.059 -0.156 0.000 0.904 359 L HN 0.544 nan 8.230 nan 0.000 0.435 360 G N -0.751 108.149 108.800 0.165 0.000 2.632 360 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.224 360 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.224 360 G C -0.157 174.921 174.900 0.297 0.000 1.341 360 G CA -0.475 44.736 45.100 0.186 0.000 0.880 360 G HN 0.530 nan 8.290 nan 0.000 0.566 361 A N 1.541 124.475 122.820 0.191 0.000 2.425 361 A HA 0.669 4.989 4.320 -0.001 0.000 0.249 361 A C -1.151 176.467 177.584 0.057 0.000 1.084 361 A CA 0.003 52.124 52.037 0.141 0.000 0.781 361 A CB -0.104 18.927 19.000 0.050 0.000 1.019 361 A HN 0.882 nan 8.150 nan 0.000 0.490 362 P HA 0.100 nan 4.420 nan 0.000 0.271 362 P C 0.995 178.123 177.300 -0.287 0.000 1.216 362 P CA -0.005 62.748 63.100 -0.580 0.000 0.771 362 P CB 0.820 32.075 31.700 -0.741 0.000 0.864 363 V N 0.027 119.802 119.914 -0.232 0.000 3.041 363 V HA 0.322 4.441 4.120 -0.001 0.000 0.260 363 V C 0.661 176.633 176.094 -0.204 0.000 1.105 363 V CA 1.198 63.416 62.300 -0.138 0.000 1.125 363 V CB -1.040 30.755 31.823 -0.046 0.000 0.730 363 V HN 0.699 nan 8.190 nan 0.000 0.479 364 A N -0.441 122.191 122.820 -0.314 0.000 2.589 364 A HA 0.715 5.035 4.320 -0.001 0.000 0.296 364 A C -1.863 175.347 177.584 -0.625 0.000 1.062 364 A CA -0.230 51.474 52.037 -0.555 0.000 0.686 364 A CB 1.930 20.539 19.000 -0.651 0.000 1.282 364 A HN 0.234 nan 8.150 nan 0.000 0.404 365 D N 1.247 121.155 120.400 -0.821 0.000 2.764 365 D HA 0.353 4.992 4.640 -0.001 0.000 0.227 365 D C -1.689 174.337 176.300 -0.458 0.000 1.347 365 D CA 0.093 53.832 54.000 -0.434 0.000 0.953 365 D CB 0.811 41.453 40.800 -0.263 0.000 1.476 365 D HN 0.511 nan 8.370 nan 0.000 0.585 366 W N 3.267 124.571 121.300 0.006 0.000 2.411 366 W HA 0.694 5.354 4.660 -0.001 0.000 0.317 366 W C -0.225 176.308 176.519 0.022 0.000 1.030 366 W CA -1.018 56.335 57.345 0.014 0.000 1.239 366 W CB 1.734 31.208 29.460 0.024 0.000 1.304 366 W HN 0.380 nan 8.180 nan 0.000 0.437 367 A N 3.470 126.400 122.820 0.183 0.000 2.340 367 A HA 0.676 4.995 4.320 -0.001 0.000 0.331 367 A C -0.856 176.790 177.584 0.105 0.000 1.140 367 A CA -0.647 51.463 52.037 0.122 0.000 0.801 367 A CB 1.688 20.728 19.000 0.066 0.000 1.234 367 A HN 0.596 nan 8.150 nan 0.000 0.469 368 L N 0.000 121.273 121.223 0.083 0.000 2.949 368 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 368 L CA 0.000 54.877 54.840 0.062 0.000 0.813 368 L CB 0.000 42.089 42.059 0.050 0.000 0.961 368 L HN 0.000 nan 8.230 nan 0.000 0.502