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 1nfg_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDIIIKNGTI VTADGISRAD LGIKDGKITQ IGGALGPAER TIDAAGRYVF DATA SEQUENCE PGGIDVHTHV ETVSFNTQSA DTFATATVAA ACGGTTTIVD FCQQDRGHSL DATA SEQUENCE AEAVAKWDGM AGGKSAIDYG YHIIVLDPTD SVIEELEVLP DLGITSFXVF DATA SEQUENCE MAYRGMNMID DVTLLKTLDK AVKTGSLVMV HAENGDAADY LRDKFVAEGK DATA SEQUENCE TAPIYHALSR PPRVEAEATA RALALAEIVN APIYIVHVTC EESLEEVMRA DATA SEQUENCE KSRGVRALAE TCTHYLYLTK EDLERPDFEG AKYVFTPPAR AKKDHDVLWN DATA SEQUENCE ALRNGVFETV SSDHCSWLFK GHKDRGRNDF RAIPNGAPGV EERLMMVYQG DATA SEQUENCE VNEGRISLTQ FVELVATRPA KVFGMFPQKG TIAVGSDADI VLWDPEAEMV DATA SEQUENCE IEQTAMHNAM DYSSYEGHKV KGVPKTVLLR GKVIVDEGSY VGEPTDGKFL DATA SEQUENCE KRRKYKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 D N 3.046 123.442 120.400 -0.006 0.000 2.117 2 D HA 0.157 4.797 4.640 0.000 0.000 0.198 2 D C 0.342 176.638 176.300 -0.007 0.000 0.982 2 D CA 1.520 55.516 54.000 -0.007 0.000 0.828 2 D CB 0.422 41.218 40.800 -0.007 0.000 0.967 2 D HN 0.522 nan 8.370 nan 0.000 0.464 3 I N -0.017 120.549 120.570 -0.005 0.000 2.802 3 I HA 0.324 4.494 4.170 0.000 0.000 0.298 3 I C -1.054 175.062 176.117 -0.003 0.000 1.176 3 I CA -0.694 60.603 61.300 -0.005 0.000 1.025 3 I CB 3.116 41.113 38.000 -0.004 0.000 1.243 3 I HN -0.297 nan 8.210 nan 0.000 0.424 4 I N 5.693 126.261 120.570 -0.003 0.000 2.499 4 I HA 0.443 4.613 4.170 0.000 0.000 0.288 4 I C -0.866 175.250 176.117 -0.001 0.000 1.048 4 I CA -0.469 60.830 61.300 -0.001 0.000 1.062 4 I CB 2.374 40.372 38.000 -0.003 0.000 1.238 4 I HN 0.299 nan 8.210 nan 0.000 0.426 5 I N 7.136 127.707 120.570 0.002 0.000 2.354 5 I HA 0.312 4.482 4.170 0.000 0.000 0.286 5 I C -0.211 175.907 176.117 0.001 0.000 1.007 5 I CA -0.532 60.769 61.300 0.002 0.000 1.167 5 I CB 1.134 39.139 38.000 0.009 0.000 1.320 5 I HN 0.546 nan 8.210 nan 0.000 0.458 6 K N 4.857 125.255 120.400 -0.003 0.000 2.281 6 K HA 0.569 4.889 4.320 0.000 0.000 0.242 6 K C 0.038 176.633 176.600 -0.008 0.000 0.971 6 K CA -0.721 55.563 56.287 -0.004 0.000 0.834 6 K CB 1.237 33.733 32.500 -0.005 0.000 1.181 6 K HN 0.441 nan 8.250 nan 0.000 0.435 7 N N -1.322 117.373 118.700 -0.008 0.000 2.800 7 N HA -0.147 4.593 4.740 0.000 0.000 0.250 7 N C -0.230 175.269 175.510 -0.019 0.000 1.078 7 N CA 1.436 54.478 53.050 -0.013 0.000 0.804 7 N CB -1.592 36.884 38.487 -0.018 0.000 1.135 7 N HN 0.902 nan 8.380 nan 0.000 0.565 8 G N -1.123 107.670 108.800 -0.012 0.000 2.509 8 G HA2 0.624 4.584 3.960 0.000 0.000 0.328 8 G HA3 0.624 4.584 3.960 0.000 0.000 0.328 8 G C -0.539 174.364 174.900 0.006 0.000 1.194 8 G CA -0.173 44.918 45.100 -0.016 0.000 0.967 8 G HN 0.019 nan 8.290 nan 0.000 0.488 9 T N 1.474 116.041 114.554 0.023 0.000 2.801 9 T HA 0.328 4.678 4.350 0.000 0.000 0.306 9 T C 0.447 175.200 174.700 0.087 0.000 1.020 9 T CA -0.056 62.092 62.100 0.080 0.000 0.948 9 T CB 0.465 69.428 68.868 0.158 0.000 0.962 9 T HN 0.298 nan 8.240 nan 0.000 0.465 10 I N 3.692 124.299 120.570 0.062 0.000 2.505 10 I HA 0.137 4.307 4.170 0.000 0.000 0.287 10 I C -0.084 176.079 176.117 0.077 0.000 1.104 10 I CA -0.202 61.135 61.300 0.060 0.000 1.387 10 I CB 0.453 38.487 38.000 0.057 0.000 1.404 10 I HN 0.250 nan 8.210 nan 0.000 0.528 11 V N 6.169 126.136 119.914 0.089 0.000 2.304 11 V HA 0.272 4.392 4.120 0.000 0.000 0.278 11 V C 0.488 176.729 176.094 0.246 0.000 1.018 11 V CA -0.512 61.878 62.300 0.151 0.000 0.814 11 V CB 1.165 33.069 31.823 0.134 0.000 1.021 11 V HN 0.876 nan 8.190 nan 0.000 0.440 12 T N 1.775 116.420 114.554 0.153 0.000 2.922 12 T HA 0.675 5.025 4.350 0.000 0.000 0.281 12 T C 1.385 176.142 174.700 0.094 0.000 1.005 12 T CA 0.046 62.223 62.100 0.129 0.000 0.982 12 T CB 1.920 70.850 68.868 0.102 0.000 1.158 12 T HN 0.516 nan 8.240 nan 0.000 0.566 13 A N -0.157 122.702 122.820 0.065 0.000 2.015 13 A HA 0.073 4.393 4.320 0.000 0.000 0.219 13 A C 1.115 178.722 177.584 0.037 0.000 1.163 13 A CA 1.103 53.161 52.037 0.034 0.000 0.646 13 A CB -0.504 18.503 19.000 0.012 0.000 0.806 13 A HN 0.827 nan 8.150 nan 0.000 0.448 14 D N -0.819 119.610 120.400 0.049 0.000 2.957 14 D HA 0.441 5.081 4.640 0.000 0.000 0.352 14 D C -0.042 176.286 176.300 0.046 0.000 1.352 14 D CA 0.626 54.651 54.000 0.041 0.000 0.831 14 D CB 0.421 41.243 40.800 0.036 0.000 1.147 14 D HN 0.382 nan 8.370 nan 0.000 0.467 15 G N 0.202 109.033 108.800 0.052 0.000 2.473 15 G HA2 0.455 4.415 3.960 0.000 0.000 0.298 15 G HA3 0.455 4.415 3.960 0.000 0.000 0.298 15 G C -1.464 173.472 174.900 0.060 0.000 1.575 15 G CA -0.636 44.496 45.100 0.052 0.000 0.846 15 G HN 0.082 nan 8.290 nan 0.000 0.585 16 I N 2.018 122.621 120.570 0.055 0.000 2.531 16 I HA 0.472 4.642 4.170 0.000 0.000 0.283 16 I C -0.300 175.852 176.117 0.059 0.000 1.083 16 I CA -0.742 60.595 61.300 0.063 0.000 1.071 16 I CB 2.048 40.086 38.000 0.062 0.000 1.210 16 I HN 0.637 nan 8.210 nan 0.000 0.450 17 S N 4.906 120.642 115.700 0.060 0.000 2.546 17 S HA 0.561 5.031 4.470 0.000 0.000 0.272 17 S C -0.740 173.889 174.600 0.048 0.000 1.140 17 S CA -1.105 57.124 58.200 0.049 0.000 0.920 17 S CB 2.270 65.494 63.200 0.039 0.000 1.083 17 S HN 0.515 nan 8.310 nan 0.000 0.476 18 R N 1.532 122.056 120.500 0.040 0.000 2.248 18 R HA 0.686 5.026 4.340 0.000 0.000 0.337 18 R C -0.113 176.201 176.300 0.023 0.000 1.085 18 R CA 0.008 56.127 56.100 0.031 0.000 0.934 18 R CB 0.760 31.074 30.300 0.025 0.000 1.034 18 R HN 0.878 nan 8.270 nan 0.000 0.465 19 A N 2.930 125.762 122.820 0.022 0.000 2.599 19 A HA 0.429 4.749 4.320 0.000 0.000 0.290 19 A C -1.543 176.049 177.584 0.014 0.000 1.101 19 A CA -0.981 51.066 52.037 0.017 0.000 0.674 19 A CB 1.609 20.620 19.000 0.019 0.000 1.277 19 A HN 0.480 nan 8.150 nan 0.000 0.419 20 D N 0.300 120.707 120.400 0.010 0.000 2.217 20 D HA 0.616 5.256 4.640 0.000 0.000 0.248 20 D C -0.680 175.626 176.300 0.009 0.000 1.008 20 D CA 0.013 54.017 54.000 0.008 0.000 0.914 20 D CB 1.682 42.484 40.800 0.004 0.000 1.182 20 D HN 0.416 nan 8.370 nan 0.000 0.451 21 L N 0.251 121.479 121.223 0.009 0.000 2.334 21 L HA 0.629 4.969 4.340 0.000 0.000 0.273 21 L C 0.598 177.471 176.870 0.005 0.000 1.013 21 L CA -0.781 54.065 54.840 0.010 0.000 0.816 21 L CB 2.037 44.104 42.059 0.014 0.000 1.278 21 L HN 0.376 nan 8.230 nan 0.000 0.431 22 G N 3.384 112.186 108.800 0.004 0.000 2.605 22 G HA2 0.631 4.591 3.960 0.000 0.000 0.304 22 G HA3 0.631 4.591 3.960 0.000 0.000 0.304 22 G C -0.891 174.008 174.900 -0.001 0.000 1.333 22 G CA -0.296 44.804 45.100 0.000 0.000 0.973 22 G HN 0.384 nan 8.290 nan 0.000 0.507 23 I N 1.698 122.267 120.570 -0.001 0.000 2.359 23 I HA 0.464 4.634 4.170 0.000 0.000 0.294 23 I C -0.154 175.960 176.117 -0.005 0.000 0.987 23 I CA -0.851 60.448 61.300 -0.003 0.000 1.225 23 I CB 2.201 40.200 38.000 -0.001 0.000 1.366 23 I HN 0.270 nan 8.210 nan 0.000 0.466 24 K N 5.598 125.994 120.400 -0.008 0.000 2.637 24 K HA 0.293 4.613 4.320 0.000 0.000 0.248 24 K C -1.189 175.404 176.600 -0.011 0.000 0.971 24 K CA -0.324 55.958 56.287 -0.009 0.000 0.858 24 K CB 0.708 33.203 32.500 -0.009 0.000 1.170 24 K HN 0.501 nan 8.250 nan 0.000 0.443 25 D N 3.980 124.374 120.400 -0.010 0.000 2.737 25 D HA -0.146 4.494 4.640 0.000 0.000 0.243 25 D C 0.636 176.927 176.300 -0.014 0.000 1.109 25 D CA 1.841 55.834 54.000 -0.011 0.000 0.702 25 D CB -1.251 39.542 40.800 -0.012 0.000 1.068 25 D HN 1.079 nan 8.370 nan 0.000 0.432 26 G N -0.597 108.196 108.800 -0.012 0.000 2.189 26 G HA2 -0.379 3.581 3.960 0.000 0.000 0.267 26 G HA3 -0.379 3.581 3.960 0.000 0.000 0.267 26 G C 0.364 175.254 174.900 -0.016 0.000 0.975 26 G CA 1.160 46.252 45.100 -0.013 0.000 0.644 26 G HN 0.546 nan 8.290 nan 0.000 0.537 27 K N -0.669 119.721 120.400 -0.016 0.000 2.395 27 K HA 0.676 4.996 4.320 0.000 0.000 0.247 27 K C -0.136 176.456 176.600 -0.014 0.000 0.973 27 K CA -1.142 55.133 56.287 -0.020 0.000 0.828 27 K CB 1.942 34.426 32.500 -0.026 0.000 1.272 27 K HN 0.086 nan 8.250 nan 0.000 0.439 28 I N 2.435 122.996 120.570 -0.015 0.000 2.322 28 I HA -0.007 4.163 4.170 0.000 0.000 0.292 28 I C 1.328 177.437 176.117 -0.013 0.000 1.060 28 I CA 0.112 61.406 61.300 -0.010 0.000 1.309 28 I CB 0.978 38.974 38.000 -0.006 0.000 1.415 28 I HN 0.842 nan 8.210 nan 0.000 0.492 29 T N 1.703 116.251 114.554 -0.010 0.000 3.023 29 T HA 0.091 4.441 4.350 0.000 0.000 0.249 29 T C 0.501 175.196 174.700 -0.008 0.000 1.050 29 T CA 0.057 62.151 62.100 -0.011 0.000 1.088 29 T CB 0.433 69.295 68.868 -0.010 0.000 0.946 29 T HN 0.593 nan 8.240 nan 0.000 0.480 30 Q N -0.024 119.773 119.800 -0.004 0.000 2.320 30 Q HA 0.606 4.946 4.340 0.000 0.000 0.272 30 Q C -2.202 173.799 176.000 0.002 0.000 1.023 30 Q CA -0.861 54.941 55.803 -0.002 0.000 0.855 30 Q CB 2.106 30.843 28.738 -0.002 0.000 1.367 30 Q HN 0.446 nan 8.270 nan 0.000 0.406 31 I N 2.934 123.506 120.570 0.004 0.000 2.447 31 I HA 0.678 4.848 4.170 0.000 0.000 0.287 31 I C 0.274 176.396 176.117 0.008 0.000 1.023 31 I CA -0.403 60.902 61.300 0.008 0.000 1.083 31 I CB 1.828 39.835 38.000 0.012 0.000 1.245 31 I HN 0.904 nan 8.210 nan 0.000 0.434 32 G N 3.694 112.499 108.800 0.008 0.000 2.787 32 G HA2 0.327 4.287 3.960 0.000 0.000 0.685 32 G HA3 0.327 4.287 3.960 0.000 0.000 0.685 32 G C 0.055 174.958 174.900 0.005 0.000 1.437 32 G CA -0.226 44.879 45.100 0.008 0.000 0.872 32 G HN 1.624 nan 8.290 nan 0.000 0.566 33 G N -0.787 108.015 108.800 0.004 0.000 2.615 33 G HA2 0.437 4.397 3.960 0.000 0.000 0.218 33 G HA3 0.437 4.397 3.960 0.000 0.000 0.218 33 G C 0.534 175.435 174.900 0.002 0.000 1.339 33 G CA 1.031 46.133 45.100 0.003 0.000 0.884 33 G HN 2.718 nan 8.290 nan 0.000 0.559 34 A N -0.448 122.373 122.820 0.001 0.000 2.350 34 A HA 0.681 5.001 4.320 0.000 0.000 0.293 34 A C 1.438 179.022 177.584 -0.001 0.000 1.231 34 A CA 0.244 52.281 52.037 -0.000 0.000 0.883 34 A CB 0.234 19.234 19.000 -0.001 0.000 1.133 34 A HN 1.066 nan 8.150 nan 0.000 0.533 35 L N 2.924 124.146 121.223 -0.001 0.000 2.202 35 L HA 0.274 4.614 4.340 0.000 0.000 0.205 35 L C 1.600 178.469 176.870 -0.002 0.000 1.083 35 L CA 1.093 55.932 54.840 -0.001 0.000 0.790 35 L CB -0.589 41.469 42.059 -0.001 0.000 0.942 35 L HN 1.073 nan 8.230 nan 0.000 0.452 36 G N -0.197 108.602 108.800 -0.002 0.000 2.587 36 G HA2 -0.167 3.793 3.960 0.000 0.000 0.212 36 G HA3 -0.167 3.793 3.960 0.000 0.000 0.212 36 G C -2.595 172.303 174.900 -0.003 0.000 1.327 36 G CA -0.800 44.299 45.100 -0.003 0.000 0.898 36 G HN 0.103 nan 8.290 nan 0.000 0.551 37 P HA 0.651 nan 4.420 nan 0.000 0.277 37 P C -0.323 176.974 177.300 -0.005 0.000 1.240 37 P CA 0.558 63.656 63.100 -0.004 0.000 0.798 37 P CB 1.485 33.182 31.700 -0.004 0.000 0.979 38 A N 0.985 123.802 122.820 -0.005 0.000 2.517 38 A HA 0.295 4.615 4.320 0.000 0.000 0.297 38 A C 0.920 178.500 177.584 -0.007 0.000 1.050 38 A CA -0.498 51.535 52.037 -0.006 0.000 0.694 38 A CB 0.997 19.993 19.000 -0.005 0.000 1.277 38 A HN 0.441 nan 8.150 nan 0.000 0.400 39 E N 0.683 120.879 120.200 -0.007 0.000 2.086 39 E HA -0.207 4.143 4.350 0.000 0.000 0.205 39 E C 0.805 177.400 176.600 -0.009 0.000 1.027 39 E CA 1.607 58.002 56.400 -0.008 0.000 0.830 39 E CB 0.117 29.812 29.700 -0.009 0.000 0.751 39 E HN 0.597 nan 8.360 nan 0.000 0.456 40 R N -0.699 119.795 120.500 -0.009 0.000 2.795 40 R HA 0.335 4.675 4.340 0.000 0.000 0.275 40 R C -1.263 175.031 176.300 -0.009 0.000 0.981 40 R CA -0.235 55.859 56.100 -0.010 0.000 0.917 40 R CB 1.998 32.291 30.300 -0.013 0.000 1.202 40 R HN -0.160 nan 8.270 nan 0.000 0.469 41 T N 3.963 118.511 114.554 -0.010 0.000 2.881 41 T HA 0.482 4.832 4.350 0.000 0.000 0.290 41 T C -0.536 174.158 174.700 -0.010 0.000 1.000 41 T CA -0.472 61.623 62.100 -0.009 0.000 0.978 41 T CB 0.928 69.792 68.868 -0.008 0.000 0.997 41 T HN 0.368 nan 8.240 nan 0.000 0.443 42 I N 2.384 122.949 120.570 -0.009 0.000 2.441 42 I HA 0.329 4.499 4.170 0.000 0.000 0.295 42 I C -0.229 175.881 176.117 -0.012 0.000 0.994 42 I CA -0.796 60.497 61.300 -0.011 0.000 1.144 42 I CB 1.607 39.602 38.000 -0.009 0.000 1.314 42 I HN 0.470 nan 8.210 nan 0.000 0.445 43 D N 5.649 126.039 120.400 -0.016 0.000 2.428 43 D HA 0.315 4.955 4.640 0.000 0.000 0.221 43 D C 0.385 176.671 176.300 -0.024 0.000 1.123 43 D CA -0.155 53.834 54.000 -0.019 0.000 0.869 43 D CB 1.595 42.383 40.800 -0.020 0.000 1.032 43 D HN 0.643 nan 8.370 nan 0.000 0.506 44 A N 3.216 126.022 122.820 -0.023 0.000 2.411 44 A HA 0.457 4.777 4.320 0.000 0.000 0.251 44 A C 1.042 178.598 177.584 -0.047 0.000 1.317 44 A CA -0.163 51.855 52.037 -0.031 0.000 0.904 44 A CB -0.334 18.654 19.000 -0.021 0.000 0.993 44 A HN 0.590 nan 8.150 nan 0.000 0.504 45 A N -0.594 122.200 122.820 -0.043 0.000 2.567 45 A HA 0.401 4.721 4.320 0.000 0.000 0.240 45 A C 1.679 179.219 177.584 -0.073 0.000 1.053 45 A CA 0.730 52.737 52.037 -0.050 0.000 0.755 45 A CB -0.651 18.326 19.000 -0.039 0.000 0.978 45 A HN 2.031 nan 8.150 nan 0.000 0.507 46 G N 2.080 110.825 108.800 -0.091 0.000 2.166 46 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 46 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 46 G C 0.310 175.092 174.900 -0.197 0.000 0.986 46 G CA 1.030 46.053 45.100 -0.129 0.000 0.683 46 G HN 1.014 nan 8.290 nan 0.000 0.527 47 R N -1.569 118.817 120.500 -0.192 0.000 2.854 47 R HA 0.619 4.959 4.340 0.000 0.000 0.271 47 R C -0.903 175.260 176.300 -0.229 0.000 0.994 47 R CA -0.965 55.002 56.100 -0.221 0.000 0.945 47 R CB 1.107 31.343 30.300 -0.107 0.000 1.194 47 R HN 0.094 nan 8.270 nan 0.000 0.476 48 Y N 0.047 120.244 120.300 -0.171 0.000 2.320 48 Y HA 0.276 4.826 4.550 0.000 0.000 0.324 48 Y C 0.299 175.971 175.900 -0.381 0.000 1.190 48 Y CA -0.763 57.093 58.100 -0.407 0.000 1.215 48 Y CB 1.412 39.310 38.460 -0.937 0.000 1.221 48 Y HN 0.139 nan 8.280 nan 0.000 0.486 49 V N 5.397 125.233 119.914 -0.130 0.000 2.257 49 V HA 0.248 4.368 4.120 0.000 0.000 0.269 49 V C -0.669 175.441 176.094 0.026 0.000 1.040 49 V CA -0.733 61.551 62.300 -0.026 0.000 0.813 49 V CB -0.899 30.939 31.823 0.024 0.000 1.065 49 V HN 0.426 nan 8.190 nan 0.000 0.457 50 F N 4.954 125.006 119.950 0.169 0.000 2.378 50 F HA 0.606 5.134 4.527 0.000 0.000 0.325 50 F C -1.920 173.937 175.800 0.096 0.000 1.097 50 F CA -2.914 55.160 58.000 0.122 0.000 1.079 50 F CB 0.769 39.856 39.000 0.144 0.000 1.240 50 F HN 0.244 nan 8.300 nan 0.000 0.519 51 P HA 0.180 nan 4.420 nan 0.000 0.274 51 P C -0.262 177.119 177.300 0.135 0.000 1.237 51 P CA -0.294 62.896 63.100 0.151 0.000 0.793 51 P CB 0.549 32.307 31.700 0.097 0.000 0.977 52 G N 1.402 110.262 108.800 0.101 0.000 2.441 52 G HA2 0.373 4.333 3.960 0.000 0.000 0.243 52 G HA3 0.373 4.333 3.960 0.000 0.000 0.243 52 G C 0.466 175.392 174.900 0.043 0.000 1.281 52 G CA -0.159 44.995 45.100 0.091 0.000 0.854 52 G HN 0.600 nan 8.290 nan 0.000 0.560 53 G N -0.171 108.654 108.800 0.042 0.000 2.484 53 G HA2 0.389 4.349 3.960 0.000 0.000 0.235 53 G HA3 0.389 4.349 3.960 0.000 0.000 0.235 53 G C -0.164 174.730 174.900 -0.011 0.000 1.282 53 G CA -0.369 44.723 45.100 -0.014 0.000 0.857 53 G HN 0.644 nan 8.290 nan 0.000 0.571 54 I N 1.598 122.150 120.570 -0.030 0.000 2.476 54 I HA 0.138 4.308 4.170 0.000 0.000 0.281 54 I C -1.071 175.037 176.117 -0.016 0.000 1.040 54 I CA -0.662 60.628 61.300 -0.016 0.000 1.094 54 I CB 2.002 40.002 38.000 -0.000 0.000 1.219 54 I HN 0.323 nan 8.210 nan 0.000 0.450 55 D N 6.332 126.720 120.400 -0.020 0.000 2.456 55 D HA 0.145 4.785 4.640 0.000 0.000 0.219 55 D C 0.845 177.125 176.300 -0.033 0.000 1.126 55 D CA -0.254 53.741 54.000 -0.008 0.000 0.890 55 D CB 1.659 42.454 40.800 -0.007 0.000 1.025 55 D HN 0.381 nan 8.370 nan 0.000 0.511 56 V N 2.033 121.922 119.914 -0.041 0.000 3.602 56 V HA 0.186 4.306 4.120 0.000 0.000 0.289 56 V C 0.297 176.348 176.094 -0.073 0.000 1.265 56 V CA 0.273 62.467 62.300 -0.177 0.000 1.202 56 V CB -1.092 30.469 31.823 -0.437 0.000 1.012 56 V HN 0.573 nan 8.190 nan 0.000 0.431 57 H N 0.909 119.951 119.070 -0.048 0.000 2.651 57 H HA 0.539 5.095 4.556 0.000 0.000 0.252 57 H C -0.372 174.981 175.328 0.042 0.000 1.365 57 H CA 0.278 56.376 56.048 0.082 0.000 1.539 57 H CB 0.496 30.376 29.762 0.197 0.000 1.621 57 H HN 0.580 nan 8.280 nan 0.000 0.526 58 T N 0.125 114.767 114.554 0.147 0.000 2.906 58 T HA 0.305 4.655 4.350 0.000 0.000 0.295 58 T C -0.449 174.225 174.700 -0.043 0.000 1.061 58 T CA -0.967 61.167 62.100 0.058 0.000 1.000 58 T CB 1.972 70.848 68.868 0.014 0.000 1.103 58 T HN 0.512 nan 8.240 nan 0.000 0.486 59 H N 1.809 121.065 119.070 0.310 0.000 2.439 59 H HA 0.330 4.886 4.556 0.000 0.000 0.230 59 H C 1.186 176.566 175.328 0.086 0.000 1.420 59 H CA -0.536 55.666 56.048 0.257 0.000 1.305 59 H CB 0.322 30.222 29.762 0.230 0.000 1.667 59 H HN 0.439 nan 8.280 nan 0.000 0.515 60 V N 0.433 120.384 119.914 0.061 0.000 2.278 60 V HA -0.213 3.907 4.120 0.000 0.000 0.251 60 V C 1.060 177.068 176.094 -0.142 0.000 1.062 60 V CA 1.846 64.062 62.300 -0.140 0.000 1.038 60 V CB 0.028 31.480 31.823 -0.618 0.000 0.646 60 V HN 0.489 nan 8.190 nan 0.000 0.447 61 E N -1.226 118.915 120.200 -0.098 0.000 2.265 61 E HA 0.474 4.824 4.350 0.000 0.000 0.262 61 E C -1.055 175.530 176.600 -0.024 0.000 0.889 61 E CA -0.120 56.220 56.400 -0.100 0.000 0.789 61 E CB 1.869 31.494 29.700 -0.124 0.000 1.221 61 E HN 0.266 nan 8.360 nan 0.000 0.414 62 T N 1.556 116.077 114.554 -0.055 0.000 2.896 62 T HA 0.443 4.793 4.350 0.000 0.000 0.297 62 T C -1.340 173.405 174.700 0.075 0.000 1.108 62 T CA -0.501 61.629 62.100 0.050 0.000 1.004 62 T CB 1.689 70.590 68.868 0.054 0.000 1.159 62 T HN 0.157 nan 8.240 nan 0.000 0.499 63 V N 2.309 122.317 119.914 0.157 0.000 2.380 63 V HA 0.598 4.718 4.120 0.000 0.000 0.286 63 V C -0.342 175.865 176.094 0.188 0.000 1.015 63 V CA -0.662 61.737 62.300 0.165 0.000 0.834 63 V CB 1.436 33.310 31.823 0.085 0.000 1.009 63 V HN 0.846 nan 8.190 nan 0.000 0.428 64 S N 5.041 120.890 115.700 0.248 0.000 2.530 64 S HA 0.659 5.129 4.470 0.000 0.000 0.322 64 S C -0.492 174.158 174.600 0.083 0.000 1.085 64 S CA -0.364 57.891 58.200 0.091 0.000 1.096 64 S CB 0.081 63.243 63.200 -0.064 0.000 0.988 64 S HN 1.011 nan 8.310 nan 0.000 0.466 65 F N 5.094 124.987 119.950 -0.095 0.000 2.807 65 F HA -0.253 4.274 4.527 0.000 0.000 0.297 65 F C 0.663 176.432 175.800 -0.051 0.000 1.024 65 F CA 1.209 59.155 58.000 -0.089 0.000 1.008 65 F CB -1.617 37.301 39.000 -0.136 0.000 1.142 65 F HN 1.056 nan 8.300 nan 0.000 0.829 66 N N -0.633 117.972 118.700 -0.159 0.000 2.922 66 N HA -0.274 4.466 4.740 0.000 0.000 0.224 66 N C 0.317 175.807 175.510 -0.033 0.000 0.833 66 N CA 2.129 55.090 53.050 -0.149 0.000 1.103 66 N CB -0.912 37.398 38.487 -0.295 0.000 1.000 66 N HN 0.823 nan 8.380 nan 0.000 0.621 67 T N 0.090 114.664 114.554 0.033 0.000 2.922 67 T HA 0.446 4.796 4.350 0.000 0.000 0.285 67 T C -0.412 174.385 174.700 0.163 0.000 1.005 67 T CA -0.369 61.800 62.100 0.114 0.000 1.061 67 T CB 0.858 69.830 68.868 0.174 0.000 1.007 67 T HN 0.227 nan 8.240 nan 0.000 0.502 68 Q N 1.638 121.545 119.800 0.178 0.000 2.215 68 Q HA 0.491 4.831 4.340 0.000 0.000 0.256 68 Q C 0.009 176.068 176.000 0.098 0.000 0.972 68 Q CA -0.989 54.898 55.803 0.141 0.000 0.889 68 Q CB 1.567 30.350 28.738 0.075 0.000 1.281 68 Q HN 0.833 nan 8.270 nan 0.000 0.456 69 S N -0.026 115.621 115.700 -0.087 0.000 2.576 69 S HA 0.265 4.735 4.470 0.000 0.000 0.276 69 S C 0.936 175.444 174.600 -0.153 0.000 1.339 69 S CA -0.122 57.826 58.200 -0.421 0.000 1.039 69 S CB 1.281 64.080 63.200 -0.669 0.000 0.902 69 S HN 0.759 nan 8.310 nan 0.000 0.516 70 A N 1.734 124.501 122.820 -0.089 0.000 1.908 70 A HA -0.031 4.290 4.320 0.000 0.000 0.218 70 A C 0.860 178.432 177.584 -0.020 0.000 1.181 70 A CA 1.209 53.281 52.037 0.058 0.000 0.627 70 A CB -0.668 18.396 19.000 0.106 0.000 0.818 70 A HN 0.845 nan 8.150 nan 0.000 0.445 71 D N -0.433 119.913 120.400 -0.090 0.000 2.283 71 D HA 0.463 5.103 4.640 0.000 0.000 0.248 71 D C 0.460 176.716 176.300 -0.074 0.000 1.072 71 D CA 0.718 54.682 54.000 -0.059 0.000 0.929 71 D CB 1.385 42.174 40.800 -0.018 0.000 1.182 71 D HN 0.431 nan 8.370 nan 0.000 0.433 72 T N -2.045 112.479 114.554 -0.051 0.000 2.910 72 T HA 0.296 4.646 4.350 0.000 0.000 0.287 72 T C 1.096 175.778 174.700 -0.030 0.000 1.050 72 T CA -0.686 61.392 62.100 -0.038 0.000 1.011 72 T CB 0.450 69.311 68.868 -0.012 0.000 1.195 72 T HN 0.139 nan 8.240 nan 0.000 0.540 73 F N 0.873 120.747 119.950 -0.126 0.000 2.202 73 F HA 0.055 4.582 4.527 0.000 0.000 0.301 73 F C 2.641 178.381 175.800 -0.100 0.000 1.082 73 F CA 1.775 59.699 58.000 -0.128 0.000 1.313 73 F CB -0.600 38.281 39.000 -0.198 0.000 1.024 73 F HN 0.796 nan 8.300 nan 0.000 0.495 74 A N -0.642 122.242 122.820 0.107 0.000 1.874 74 A HA -0.129 4.191 4.320 0.000 0.000 0.214 74 A C 2.245 179.810 177.584 -0.033 0.000 1.189 74 A CA 1.885 53.946 52.037 0.039 0.000 0.615 74 A CB -1.388 17.626 19.000 0.024 0.000 0.830 74 A HN 0.395 nan 8.150 nan 0.000 0.443 75 T N -1.805 112.726 114.554 -0.038 0.000 2.867 75 T HA 0.076 4.426 4.350 0.000 0.000 0.268 75 T C 1.903 176.549 174.700 -0.090 0.000 1.057 75 T CA 1.621 63.685 62.100 -0.060 0.000 1.136 75 T CB -0.477 68.370 68.868 -0.034 0.000 0.874 75 T HN 0.487 nan 8.240 nan 0.000 0.466 76 A N 2.480 125.237 122.820 -0.104 0.000 1.854 76 A HA 0.004 4.324 4.320 0.000 0.000 0.214 76 A C 2.779 180.249 177.584 -0.191 0.000 1.192 76 A CA 2.181 54.115 52.037 -0.172 0.000 0.611 76 A CB -1.518 17.358 19.000 -0.206 0.000 0.832 76 A HN 0.694 nan 8.150 nan 0.000 0.442 77 T N -2.066 112.404 114.554 -0.140 0.000 2.803 77 T HA -0.129 4.221 4.350 0.000 0.000 0.269 77 T C 1.663 176.277 174.700 -0.143 0.000 1.052 77 T CA 1.576 63.622 62.100 -0.089 0.000 1.136 77 T CB -0.763 68.125 68.868 0.034 0.000 0.864 77 T HN 0.049 nan 8.240 nan 0.000 0.467 78 V N 1.937 121.713 119.914 -0.231 0.000 2.358 78 V HA -0.022 4.098 4.120 0.000 0.000 0.246 78 V C 3.219 179.142 176.094 -0.285 0.000 1.047 78 V CA 1.511 63.545 62.300 -0.443 0.000 1.035 78 V CB -1.349 30.139 31.823 -0.558 0.000 0.658 78 V HN 0.680 nan 8.190 nan 0.000 0.452 79 A N -0.001 122.716 122.820 -0.172 0.000 1.902 79 A HA -0.107 4.213 4.320 0.000 0.000 0.217 79 A C 2.437 179.954 177.584 -0.111 0.000 1.181 79 A CA 2.004 53.984 52.037 -0.095 0.000 0.623 79 A CB -0.779 18.171 19.000 -0.083 0.000 0.818 79 A HN 0.557 nan 8.150 nan 0.000 0.443 80 A N 0.050 122.787 122.820 -0.138 0.000 1.883 80 A HA 0.074 4.394 4.320 0.000 0.000 0.217 80 A C 2.541 180.098 177.584 -0.046 0.000 1.186 80 A CA 2.427 54.404 52.037 -0.099 0.000 0.624 80 A CB -1.153 17.787 19.000 -0.100 0.000 0.822 80 A HN 1.115 nan 8.150 nan 0.000 0.444 81 A N -1.054 121.738 122.820 -0.046 0.000 1.883 81 A HA -0.205 4.115 4.320 0.000 0.000 0.217 81 A C 2.250 179.828 177.584 -0.010 0.000 1.186 81 A CA 1.740 53.783 52.037 0.011 0.000 0.624 81 A CB -1.367 17.678 19.000 0.075 0.000 0.822 81 A HN 0.641 nan 8.150 nan 0.000 0.444 82 C N -0.863 118.379 119.300 -0.096 0.000 2.422 82 C HA 0.097 4.557 4.460 0.000 0.000 0.286 82 C C 2.480 177.415 174.990 -0.092 0.000 1.412 82 C CA 0.525 59.431 59.018 -0.185 0.000 1.786 82 C CB -1.458 25.955 27.740 -0.544 0.000 1.835 82 C HN 0.716 nan 8.230 nan 0.000 0.533 83 G N -1.244 107.540 108.800 -0.028 0.000 3.088 83 G HA2 0.413 4.373 3.960 0.000 0.000 0.217 83 G HA3 0.413 4.373 3.960 0.000 0.000 0.217 83 G C 1.181 176.149 174.900 0.112 0.000 1.159 83 G CA 0.789 45.908 45.100 0.031 0.000 0.760 83 G HN 0.786 nan 8.290 nan 0.000 0.550 84 G N -0.667 108.196 108.800 0.105 0.000 2.157 84 G HA2 -0.239 3.721 3.960 0.000 0.000 0.239 84 G HA3 -0.239 3.721 3.960 0.000 0.000 0.239 84 G C 0.230 175.219 174.900 0.150 0.000 0.982 84 G CA 0.314 45.530 45.100 0.192 0.000 0.650 84 G HN 0.562 nan 8.290 nan 0.000 0.527 85 T N 1.083 115.687 114.554 0.084 0.000 2.749 85 T HA 0.532 4.882 4.350 0.000 0.000 0.287 85 T C 1.416 176.140 174.700 0.041 0.000 0.970 85 T CA 0.453 62.582 62.100 0.049 0.000 0.980 85 T CB 1.416 70.294 68.868 0.016 0.000 0.924 85 T HN 0.590 nan 8.240 nan 0.000 0.456 86 T N -0.334 114.246 114.554 0.043 0.000 3.022 86 T HA 0.212 4.562 4.350 0.000 0.000 0.250 86 T C 0.732 175.450 174.700 0.029 0.000 1.060 86 T CA -0.044 62.082 62.100 0.043 0.000 1.013 86 T CB 0.319 69.215 68.868 0.046 0.000 0.982 86 T HN 0.468 nan 8.240 nan 0.000 0.508 87 T N 1.382 115.944 114.554 0.013 0.000 2.900 87 T HA 0.763 5.113 4.350 0.000 0.000 0.295 87 T C -1.324 173.373 174.700 -0.006 0.000 1.044 87 T CA -0.561 61.537 62.100 -0.003 0.000 0.995 87 T CB 2.253 71.101 68.868 -0.034 0.000 1.072 87 T HN 0.257 nan 8.240 nan 0.000 0.473 88 I N 1.475 122.048 120.570 0.006 0.000 2.913 88 I HA 0.568 4.738 4.170 0.000 0.000 0.302 88 I C -1.446 174.643 176.117 -0.046 0.000 1.246 88 I CA -0.959 60.334 61.300 -0.012 0.000 1.010 88 I CB 2.283 40.295 38.000 0.019 0.000 1.259 88 I HN 0.335 nan 8.210 nan 0.000 0.434 89 V N 4.111 123.930 119.914 -0.158 0.000 2.357 89 V HA 0.297 4.417 4.120 0.000 0.000 0.281 89 V C -0.636 175.257 176.094 -0.335 0.000 1.015 89 V CA -0.582 61.505 62.300 -0.355 0.000 0.827 89 V CB 1.200 32.578 31.823 -0.742 0.000 1.018 89 V HN 0.629 nan 8.190 nan 0.000 0.432 90 D N 2.526 122.899 120.400 -0.045 0.000 2.329 90 D HA 0.434 5.074 4.640 0.000 0.000 0.246 90 D C -0.607 175.677 176.300 -0.027 0.000 1.111 90 D CA -0.139 53.903 54.000 0.071 0.000 0.941 90 D CB 0.876 41.893 40.800 0.362 0.000 1.169 90 D HN 0.322 nan 8.370 nan 0.000 0.441 91 F N 2.187 122.255 119.950 0.198 0.000 2.368 91 F HA 0.183 4.710 4.527 0.000 0.000 0.362 91 F C 0.379 176.024 175.800 -0.258 0.000 1.137 91 F CA -0.799 57.277 58.000 0.125 0.000 1.161 91 F CB 0.492 39.677 39.000 0.307 0.000 1.265 91 F HN 0.228 nan 8.300 nan 0.000 0.530 92 C N 5.960 124.917 119.300 -0.571 0.000 2.624 92 C HA 0.205 4.665 4.460 0.000 0.000 0.397 92 C C 0.355 174.786 174.990 -0.931 0.000 1.331 92 C CA -0.400 57.609 59.018 -1.680 0.000 1.716 92 C CB -0.954 26.046 27.740 -1.233 0.000 2.452 92 C HN 0.812 nan 8.230 nan 0.000 0.586 93 Q N 4.498 123.634 119.800 -1.105 0.000 2.303 93 Q HA 0.252 4.592 4.340 0.000 0.000 0.257 93 Q C -0.024 175.902 176.000 -0.124 0.000 0.941 93 Q CA -0.113 55.510 55.803 -0.299 0.000 0.931 93 Q CB 0.910 29.637 28.738 -0.018 0.000 1.215 93 Q HN 0.913 nan 8.270 nan 0.000 0.437 94 Q N 3.217 122.988 119.800 -0.048 0.000 2.394 94 Q HA 0.048 4.388 4.340 0.000 0.000 0.248 94 Q C -0.976 175.062 176.000 0.063 0.000 0.992 94 Q CA 0.038 55.852 55.803 0.017 0.000 0.888 94 Q CB 0.830 29.580 28.738 0.021 0.000 1.257 94 Q HN 0.566 nan 8.270 nan 0.000 0.462 95 D N 3.019 123.486 120.400 0.111 0.000 2.192 95 D HA 0.163 4.803 4.640 0.000 0.000 0.246 95 D C -0.424 175.970 176.300 0.158 0.000 1.042 95 D CA -0.411 53.677 54.000 0.148 0.000 0.847 95 D CB 1.102 42.014 40.800 0.187 0.000 1.186 95 D HN 0.486 nan 8.370 nan 0.000 0.461 96 R N 0.758 121.317 120.500 0.098 0.000 2.537 96 R HA 0.143 4.483 4.340 0.000 0.000 0.281 96 R C 1.007 177.302 176.300 -0.009 0.000 0.988 96 R CA 1.221 57.347 56.100 0.043 0.000 1.077 96 R CB -0.037 30.277 30.300 0.024 0.000 0.932 96 R HN 0.755 nan 8.270 nan 0.000 0.409 97 G N 2.653 111.412 108.800 -0.068 0.000 2.199 97 G HA2 -0.235 3.725 3.960 0.000 0.000 0.254 97 G HA3 -0.235 3.725 3.960 0.000 0.000 0.254 97 G C -0.064 174.628 174.900 -0.347 0.000 0.982 97 G CA 0.186 45.163 45.100 -0.206 0.000 0.632 97 G HN 0.730 nan 8.290 nan 0.000 0.529 98 H N 0.517 119.593 119.070 0.009 0.000 2.676 98 H HA 0.684 5.240 4.556 0.000 0.000 0.352 98 H C 0.823 176.154 175.328 0.006 0.000 1.193 98 H CA 0.176 56.230 56.048 0.010 0.000 1.243 98 H CB 1.618 31.390 29.762 0.018 0.000 1.751 98 H HN 0.446 nan 8.280 nan 0.000 0.567 99 S N 0.124 115.910 115.700 0.144 0.000 2.655 99 S HA 0.189 4.659 4.470 0.000 0.000 0.265 99 S C 1.532 176.164 174.600 0.054 0.000 1.240 99 S CA -0.738 57.504 58.200 0.069 0.000 0.986 99 S CB 0.553 63.785 63.200 0.053 0.000 0.985 99 S HN 0.538 nan 8.310 nan 0.000 0.562 100 L N 0.594 121.828 121.223 0.019 0.000 2.072 100 L HA 0.013 4.353 4.340 0.000 0.000 0.205 100 L C 3.106 179.984 176.870 0.013 0.000 1.079 100 L CA 1.337 56.178 54.840 0.001 0.000 0.752 100 L CB -1.249 40.792 42.059 -0.030 0.000 0.906 100 L HN 0.926 nan 8.230 nan 0.000 0.436 101 A N 0.229 123.061 122.820 0.020 0.000 1.892 101 A HA -0.263 4.057 4.320 0.000 0.000 0.218 101 A C 2.151 179.753 177.584 0.031 0.000 1.188 101 A CA 1.906 53.959 52.037 0.026 0.000 0.631 101 A CB -0.593 18.422 19.000 0.025 0.000 0.822 101 A HN 0.446 nan 8.150 nan 0.000 0.447 102 E N -0.553 119.670 120.200 0.038 0.000 2.130 102 E HA -0.212 4.138 4.350 0.000 0.000 0.196 102 E C 2.302 178.923 176.600 0.035 0.000 0.998 102 E CA 1.075 57.494 56.400 0.031 0.000 0.806 102 E CB -0.289 29.438 29.700 0.045 0.000 0.738 102 E HN 0.657 nan 8.360 nan 0.000 0.459 103 A N 0.765 123.612 122.820 0.046 0.000 1.873 103 A HA -0.115 4.205 4.320 0.000 0.000 0.215 103 A C 2.507 180.143 177.584 0.087 0.000 1.186 103 A CA 1.047 53.127 52.037 0.070 0.000 0.616 103 A CB -0.570 18.429 19.000 -0.002 0.000 0.823 103 A HN 0.107 nan 8.150 nan 0.000 0.442 104 V N 0.105 120.034 119.914 0.024 0.000 2.295 104 V HA -0.271 3.849 4.120 0.000 0.000 0.246 104 V C 3.076 179.216 176.094 0.077 0.000 1.049 104 V CA 1.995 64.309 62.300 0.025 0.000 1.024 104 V CB -1.362 30.496 31.823 0.059 0.000 0.648 104 V HN 0.610 nan 8.190 nan 0.000 0.447 105 A N -0.125 122.728 122.820 0.054 0.000 1.908 105 A HA -0.318 4.002 4.320 0.000 0.000 0.218 105 A C 2.355 179.958 177.584 0.032 0.000 1.181 105 A CA 2.427 54.484 52.037 0.033 0.000 0.627 105 A CB -0.559 18.450 19.000 0.015 0.000 0.818 105 A HN 0.557 nan 8.150 nan 0.000 0.445 106 K N -1.509 118.929 120.400 0.062 0.000 2.097 106 K HA -0.181 4.139 4.320 0.000 0.000 0.206 106 K C 2.003 178.595 176.600 -0.013 0.000 1.049 106 K CA 1.376 57.684 56.287 0.036 0.000 0.933 106 K CB -0.274 32.287 32.500 0.101 0.000 0.717 106 K HN 0.741 nan 8.250 nan 0.000 0.442 107 W N 1.849 123.045 121.300 -0.174 0.000 2.379 107 W HA -0.190 4.470 4.660 0.000 0.000 0.307 107 W C 1.564 177.961 176.519 -0.203 0.000 1.200 107 W CA 1.113 58.303 57.345 -0.258 0.000 1.297 107 W CB -0.216 28.864 29.460 -0.634 0.000 1.140 107 W HN 0.236 nan 8.180 nan 0.000 0.507 108 D N -0.461 119.981 120.400 0.069 0.000 2.158 108 D HA -0.158 4.482 4.640 0.000 0.000 0.197 108 D C 2.200 178.436 176.300 -0.106 0.000 0.995 108 D CA 1.848 55.868 54.000 0.033 0.000 0.846 108 D CB -0.974 39.847 40.800 0.034 0.000 0.941 108 D HN 0.188 nan 8.370 nan 0.000 0.456 109 G N 0.498 109.229 108.800 -0.115 0.000 2.440 109 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 109 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 109 G C 1.679 176.452 174.900 -0.212 0.000 1.154 109 G CA 0.639 45.658 45.100 -0.135 0.000 0.767 109 G HN 0.234 nan 8.290 nan 0.000 0.552 110 M N 0.341 119.742 119.600 -0.332 0.000 2.236 110 M HA 0.171 4.651 4.480 0.000 0.000 0.266 110 M C 2.935 178.885 176.300 -0.584 0.000 1.070 110 M CA 1.235 56.295 55.300 -0.399 0.000 1.137 110 M CB 0.020 32.328 32.600 -0.487 0.000 1.378 110 M HN 0.308 nan 8.290 nan 0.000 0.426 111 A N 0.415 122.678 122.820 -0.929 0.000 1.871 111 A HA 0.250 4.570 4.320 0.000 0.000 0.211 111 A C 1.564 178.856 177.584 -0.488 0.000 1.207 111 A CA 0.678 51.929 52.037 -1.309 0.000 0.620 111 A CB -1.321 16.493 19.000 -1.977 0.000 0.860 111 A HN 0.438 nan 8.150 nan 0.000 0.450 112 G N -0.679 107.989 108.800 -0.219 0.000 2.093 112 G HA2 0.384 4.344 3.960 0.000 0.000 0.250 112 G HA3 0.384 4.344 3.960 0.000 0.000 0.250 112 G C 1.242 176.126 174.900 -0.026 0.000 1.056 112 G CA 0.303 45.388 45.100 -0.026 0.000 0.916 112 G HN 1.757 nan 8.290 nan 0.000 0.421 113 G N 1.918 110.741 108.800 0.037 0.000 2.187 113 G HA2 -0.314 3.646 3.960 0.000 0.000 0.261 113 G HA3 -0.314 3.646 3.960 0.000 0.000 0.261 113 G C 0.898 175.814 174.900 0.026 0.000 1.000 113 G CA 1.077 46.198 45.100 0.035 0.000 0.718 113 G HN 0.893 nan 8.290 nan 0.000 0.519 114 K N -0.779 119.628 120.400 0.011 0.000 2.529 114 K HA 0.212 4.532 4.320 0.000 0.000 0.215 114 K C 0.534 177.179 176.600 0.075 0.000 1.286 114 K CA 0.109 56.407 56.287 0.019 0.000 0.997 114 K CB 0.939 33.421 32.500 -0.031 0.000 1.063 114 K HN 0.197 nan 8.250 nan 0.000 0.590 115 S N 1.485 117.257 115.700 0.119 0.000 2.474 115 S HA 0.253 4.723 4.470 0.000 0.000 0.276 115 S C 0.979 175.704 174.600 0.208 0.000 1.227 115 S CA -0.365 57.975 58.200 0.233 0.000 1.050 115 S CB 1.461 64.902 63.200 0.402 0.000 0.939 115 S HN 0.338 nan 8.310 nan 0.000 0.490 116 A N 3.732 126.643 122.820 0.152 0.000 2.015 116 A HA 0.132 4.452 4.320 0.000 0.000 0.219 116 A C 0.888 178.576 177.584 0.174 0.000 1.163 116 A CA 0.788 52.919 52.037 0.157 0.000 0.646 116 A CB -0.570 18.441 19.000 0.019 0.000 0.806 116 A HN 0.857 nan 8.150 nan 0.000 0.448 117 I N -4.808 115.867 120.570 0.174 0.000 3.108 117 I HA 0.574 4.744 4.170 0.000 0.000 0.312 117 I C -1.534 174.703 176.117 0.201 0.000 1.095 117 I CA -1.288 60.102 61.300 0.151 0.000 1.000 117 I CB 1.213 39.277 38.000 0.106 0.000 1.229 117 I HN -0.211 nan 8.210 nan 0.000 0.454 118 D N 1.659 122.111 120.400 0.087 0.000 2.368 118 D HA 0.387 5.027 4.640 0.000 0.000 0.240 118 D C -1.098 175.228 176.300 0.042 0.000 1.169 118 D CA 1.034 55.012 54.000 -0.036 0.000 0.906 118 D CB 0.551 41.279 40.800 -0.120 0.000 1.187 118 D HN 0.583 nan 8.370 nan 0.000 0.435 119 Y N -2.307 117.973 120.300 -0.033 0.000 2.581 119 Y HA 0.685 5.235 4.550 0.000 0.000 0.337 119 Y C -0.330 175.402 175.900 -0.280 0.000 1.108 119 Y CA -1.338 56.745 58.100 -0.028 0.000 1.033 119 Y CB 1.004 39.619 38.460 0.258 0.000 1.318 119 Y HN 0.376 nan 8.280 nan 0.000 0.459 120 G N 0.562 109.272 108.800 -0.149 0.000 2.816 120 G HA2 0.644 4.604 3.960 0.000 0.000 0.288 120 G HA3 0.644 4.604 3.960 0.000 0.000 0.288 120 G C -2.381 172.475 174.900 -0.072 0.000 1.334 120 G CA -1.083 43.741 45.100 -0.460 0.000 0.978 120 G HN 0.492 nan 8.290 nan 0.000 0.493 121 Y N -0.634 119.670 120.300 0.007 0.000 2.499 121 Y HA 0.521 5.071 4.550 0.000 0.000 0.347 121 Y C 0.053 175.809 175.900 -0.241 0.000 0.987 121 Y CA -1.342 56.737 58.100 -0.034 0.000 1.044 121 Y CB 1.969 40.543 38.460 0.191 0.000 1.245 121 Y HN 0.365 nan 8.280 nan 0.000 0.461 122 H N 2.278 121.339 119.070 -0.016 0.000 2.529 122 H HA 0.432 4.988 4.556 0.000 0.000 0.348 122 H C -0.988 174.378 175.328 0.063 0.000 1.152 122 H CA -0.813 55.188 56.048 -0.079 0.000 1.202 122 H CB 2.891 32.385 29.762 -0.448 0.000 1.562 122 H HN 0.526 nan 8.280 nan 0.000 0.515 123 I N 3.269 124.021 120.570 0.304 0.000 2.339 123 I HA 0.237 4.407 4.170 0.000 0.000 0.290 123 I C -0.446 175.807 176.117 0.227 0.000 0.994 123 I CA -0.466 60.946 61.300 0.186 0.000 1.191 123 I CB 0.126 38.217 38.000 0.151 0.000 1.343 123 I HN 0.406 nan 8.210 nan 0.000 0.458 124 I N 7.945 128.615 120.570 0.167 0.000 2.371 124 I HA 0.237 4.407 4.170 0.000 0.000 0.290 124 I C -0.554 175.635 176.117 0.120 0.000 1.028 124 I CA -0.669 60.755 61.300 0.207 0.000 1.345 124 I CB 1.124 39.257 38.000 0.221 0.000 1.407 124 I HN 0.200 nan 8.210 nan 0.000 0.501 125 V N 7.983 127.979 119.914 0.137 0.000 2.294 125 V HA 0.110 4.230 4.120 0.000 0.000 0.272 125 V C 0.451 176.607 176.094 0.104 0.000 1.027 125 V CA -0.414 61.933 62.300 0.078 0.000 0.823 125 V CB 0.985 32.832 31.823 0.040 0.000 1.030 125 V HN 0.619 nan 8.190 nan 0.000 0.457 126 L N 0.763 122.029 121.223 0.073 0.000 2.906 126 L HA 0.656 4.996 4.340 0.000 0.000 0.255 126 L C 0.314 177.209 176.870 0.042 0.000 1.166 126 L CA 0.406 55.284 54.840 0.064 0.000 0.977 126 L CB -0.020 42.051 42.059 0.020 0.000 1.313 126 L HN 0.475 nan 8.230 nan 0.000 0.549 127 D N 1.212 121.632 120.400 0.034 0.000 2.714 127 D HA 0.254 4.894 4.640 0.000 0.000 0.264 127 D C -2.449 173.859 176.300 0.014 0.000 1.231 127 D CA -1.394 52.618 54.000 0.021 0.000 0.802 127 D CB 1.258 42.067 40.800 0.015 0.000 1.319 127 D HN 0.006 nan 8.370 nan 0.000 0.528 128 P HA -0.013 nan 4.420 nan 0.000 0.248 128 P C -0.030 177.272 177.300 0.004 0.000 1.553 128 P CA 0.119 63.226 63.100 0.012 0.000 0.901 128 P CB -0.609 31.106 31.700 0.024 0.000 1.816 129 T N 0.663 115.215 114.554 -0.002 0.000 2.900 129 T HA 0.000 4.350 4.350 0.000 0.000 0.307 129 T C 1.215 175.911 174.700 -0.006 0.000 1.065 129 T CA 0.141 62.238 62.100 -0.005 0.000 1.105 129 T CB 0.486 69.349 68.868 -0.009 0.000 0.979 129 T HN 0.116 nan 8.240 nan 0.000 0.544 130 D N 1.255 121.653 120.400 -0.004 0.000 2.116 130 D HA -0.145 4.495 4.640 0.000 0.000 0.193 130 D C 2.342 178.638 176.300 -0.007 0.000 0.998 130 D CA 1.947 55.946 54.000 -0.003 0.000 0.836 130 D CB -0.253 40.547 40.800 -0.000 0.000 0.951 130 D HN 0.579 nan 8.370 nan 0.000 0.449 131 S N -0.308 115.388 115.700 -0.008 0.000 2.368 131 S HA -0.124 4.346 4.470 0.000 0.000 0.224 131 S C 2.239 176.829 174.600 -0.017 0.000 1.029 131 S CA 0.902 59.096 58.200 -0.008 0.000 0.988 131 S CB -0.783 62.414 63.200 -0.005 0.000 0.838 131 S HN 0.112 nan 8.310 nan 0.000 0.462 132 V N 2.464 122.366 119.914 -0.019 0.000 2.252 132 V HA -0.177 3.943 4.120 0.000 0.000 0.249 132 V C 2.497 178.557 176.094 -0.058 0.000 1.056 132 V CA 2.104 64.385 62.300 -0.031 0.000 1.022 132 V CB -0.747 31.063 31.823 -0.023 0.000 0.641 132 V HN 0.505 nan 8.190 nan 0.000 0.445 133 I N -0.359 120.182 120.570 -0.048 0.000 2.361 133 I HA -0.218 3.952 4.170 0.000 0.000 0.251 133 I C 2.500 178.581 176.117 -0.061 0.000 1.133 133 I CA 1.321 62.584 61.300 -0.062 0.000 1.413 133 I CB -0.248 37.736 38.000 -0.027 0.000 1.073 133 I HN 0.318 nan 8.210 nan 0.000 0.424 134 E N 0.927 121.106 120.200 -0.036 0.000 2.274 134 E HA -0.173 4.177 4.350 0.000 0.000 0.194 134 E C 1.849 178.431 176.600 -0.031 0.000 0.996 134 E CA 0.849 57.236 56.400 -0.021 0.000 0.840 134 E CB -0.031 29.665 29.700 -0.008 0.000 0.772 134 E HN 0.415 nan 8.360 nan 0.000 0.491 135 E N -0.341 119.828 120.200 -0.052 0.000 2.274 135 E HA -0.094 4.257 4.350 0.000 0.000 0.194 135 E C 1.635 178.180 176.600 -0.092 0.000 0.996 135 E CA 0.343 56.710 56.400 -0.054 0.000 0.840 135 E CB -0.029 29.638 29.700 -0.055 0.000 0.772 135 E HN 0.316 nan 8.360 nan 0.000 0.491 136 L N 1.117 122.232 121.223 -0.180 0.000 2.450 136 L HA -0.139 4.201 4.340 0.000 0.000 0.224 136 L C 1.930 178.792 176.870 -0.014 0.000 1.149 136 L CA 0.682 55.333 54.840 -0.315 0.000 0.816 136 L CB -0.235 41.497 42.059 -0.544 0.000 0.932 136 L HN 0.076 nan 8.230 nan 0.000 0.449 137 E N -0.579 119.629 120.200 0.014 0.000 2.478 137 E HA -0.029 4.321 4.350 0.000 0.000 0.194 137 E C 1.874 178.516 176.600 0.070 0.000 1.045 137 E CA 0.558 56.997 56.400 0.065 0.000 0.868 137 E CB 0.563 30.288 29.700 0.043 0.000 0.885 137 E HN 0.379 nan 8.360 nan 0.000 0.505 138 V N 0.172 120.118 119.914 0.053 0.000 2.743 138 V HA -0.091 4.030 4.120 0.000 0.000 0.237 138 V C 2.053 178.200 176.094 0.088 0.000 1.113 138 V CA 0.245 62.581 62.300 0.060 0.000 1.141 138 V CB -0.187 31.659 31.823 0.037 0.000 0.873 138 V HN 0.093 nan 8.190 nan 0.000 0.486 139 L N 0.652 121.928 121.223 0.089 0.000 2.064 139 L HA -0.169 4.171 4.340 0.000 0.000 0.216 139 L C -0.213 176.774 176.870 0.196 0.000 1.077 139 L CA 2.655 57.578 54.840 0.138 0.000 0.766 139 L CB -1.940 40.201 42.059 0.136 0.000 0.890 139 L HN 0.290 nan 8.230 nan 0.000 0.435 140 P HA -0.176 nan 4.420 nan 0.000 0.216 140 P C 1.009 178.395 177.300 0.144 0.000 1.157 140 P CA 1.619 64.841 63.100 0.204 0.000 0.880 140 P CB -0.060 31.760 31.700 0.200 0.000 0.791 141 D N -1.294 119.179 120.400 0.121 0.000 2.378 141 D HA -0.050 4.590 4.640 0.000 0.000 0.222 141 D C 1.572 177.933 176.300 0.102 0.000 0.980 141 D CA 0.772 54.830 54.000 0.096 0.000 0.907 141 D CB -0.233 40.613 40.800 0.077 0.000 0.899 141 D HN 0.270 nan 8.370 nan 0.000 0.527 142 L N -1.017 120.282 121.223 0.126 0.000 2.567 142 L HA 0.206 4.546 4.340 0.000 0.000 0.225 142 L C 1.463 178.462 176.870 0.214 0.000 1.119 142 L CA 0.355 55.279 54.840 0.141 0.000 0.871 142 L CB 0.186 42.322 42.059 0.128 0.000 1.036 142 L HN 0.063 nan 8.230 nan 0.000 0.459 143 G N 0.697 109.609 108.800 0.187 0.000 2.148 143 G HA2 -0.186 3.774 3.960 0.000 0.000 0.203 143 G HA3 -0.186 3.774 3.960 0.000 0.000 0.203 143 G C 0.067 175.078 174.900 0.185 0.000 0.993 143 G CA -0.579 44.622 45.100 0.168 0.000 0.661 143 G HN 0.124 nan 8.290 nan 0.000 0.518 144 I N 2.985 123.696 120.570 0.235 0.000 2.388 144 I HA 0.325 4.495 4.170 0.000 0.000 0.281 144 I C 1.155 177.422 176.117 0.251 0.000 1.046 144 I CA 0.441 61.898 61.300 0.261 0.000 1.187 144 I CB 0.348 38.539 38.000 0.319 0.000 1.351 144 I HN 0.223 nan 8.210 nan 0.000 0.472 145 T N 0.112 114.756 114.554 0.151 0.000 3.215 145 T HA 0.231 4.581 4.350 0.000 0.000 0.271 145 T C 0.412 175.044 174.700 -0.113 0.000 1.012 145 T CA -0.472 61.652 62.100 0.041 0.000 0.899 145 T CB -0.313 68.567 68.868 0.020 0.000 1.089 145 T HN 0.509 nan 8.240 nan 0.000 0.552 146 S N 0.828 116.538 115.700 0.016 0.000 2.736 146 S HA 0.756 5.226 4.470 0.000 0.000 0.285 146 S C -0.937 173.795 174.600 0.219 0.000 1.163 146 S CA -0.891 57.297 58.200 -0.020 0.000 1.025 146 S CB 0.762 64.104 63.200 0.237 0.000 1.030 146 S HN 0.097 nan 8.310 nan 0.000 0.486 150 F N 1.691 121.692 119.950 0.084 0.000 2.469 150 F HA 0.753 5.280 4.527 0.000 0.000 0.332 150 F C 1.089 176.937 175.800 0.080 0.000 1.103 150 F CA -0.893 57.160 58.000 0.090 0.000 0.979 150 F CB 2.232 41.270 39.000 0.063 0.000 1.137 150 F HN 0.507 nan 8.300 nan 0.000 0.463 151 M N 1.859 121.597 119.600 0.229 0.000 2.371 151 M HA 0.362 4.842 4.480 0.000 0.000 0.246 151 M C 0.325 176.699 176.300 0.123 0.000 1.103 151 M CA 0.222 55.614 55.300 0.154 0.000 1.010 151 M CB 0.391 33.060 32.600 0.116 0.000 1.457 151 M HN 0.626 nan 8.290 nan 0.000 0.486 152 A N -1.481 121.397 122.820 0.097 0.000 2.443 152 A HA 0.698 5.018 4.320 0.000 0.000 0.278 152 A C -1.109 176.445 177.584 -0.050 0.000 1.252 152 A CA -0.503 51.493 52.037 -0.069 0.000 0.816 152 A CB 0.617 19.468 19.000 -0.249 0.000 1.369 152 A HN 0.353 nan 8.150 nan 0.000 0.446 153 Y N -1.904 118.436 120.300 0.066 0.000 2.991 153 Y HA -0.090 4.460 4.550 0.000 0.000 0.124 153 Y C 0.458 176.356 175.900 -0.002 0.000 2.010 153 Y CA 0.296 58.396 58.100 -0.000 0.000 1.007 153 Y CB -1.689 36.711 38.460 -0.101 0.000 1.603 153 Y HN 0.841 nan 8.280 nan 0.000 0.346 154 R N 1.599 122.188 120.500 0.149 0.000 2.640 154 R HA 0.419 4.759 4.340 0.000 0.000 0.270 154 R C 1.288 177.631 176.300 0.071 0.000 1.024 154 R CA 1.235 57.391 56.100 0.094 0.000 1.085 154 R CB 0.144 30.489 30.300 0.075 0.000 0.963 154 R HN 1.114 nan 8.270 nan 0.000 0.426 155 G N 3.393 112.225 108.800 0.053 0.000 2.341 155 G HA2 -0.322 3.638 3.960 0.000 0.000 0.292 155 G HA3 -0.322 3.638 3.960 0.000 0.000 0.292 155 G C 0.206 175.121 174.900 0.024 0.000 1.021 155 G CA 0.914 46.036 45.100 0.036 0.000 0.905 155 G HN 0.641 nan 8.290 nan 0.000 0.508 156 M N -3.044 116.565 119.600 0.015 0.000 1.596 156 M HA 0.175 4.655 4.480 0.000 0.000 0.175 156 M C 1.355 177.608 176.300 -0.078 0.000 1.277 156 M CA 0.955 56.234 55.300 -0.036 0.000 0.790 156 M CB 0.219 32.775 32.600 -0.075 0.000 1.619 156 M HN 0.091 nan 8.290 nan 0.000 0.610 157 N N -0.334 118.327 118.700 -0.064 0.000 2.325 157 N HA 0.293 5.033 4.740 0.000 0.000 0.220 157 N C 0.100 175.654 175.510 0.073 0.000 1.176 157 N CA -0.101 52.874 53.050 -0.125 0.000 0.861 157 N CB 0.717 38.879 38.487 -0.542 0.000 1.230 157 N HN 0.204 nan 8.380 nan 0.000 0.479 158 M N 2.303 121.979 119.600 0.127 0.000 2.261 158 M HA 0.077 4.557 4.480 0.000 0.000 0.350 158 M C -0.700 175.670 176.300 0.117 0.000 1.343 158 M CA 0.278 55.668 55.300 0.149 0.000 1.003 158 M CB 0.166 32.838 32.600 0.119 0.000 1.848 158 M HN 0.160 nan 8.290 nan 0.000 0.456 159 I N 1.836 122.483 120.570 0.129 0.000 3.170 159 I HA 0.756 4.926 4.170 0.000 0.000 0.312 159 I C -0.968 175.199 176.117 0.084 0.000 1.085 159 I CA -0.833 60.526 61.300 0.098 0.000 0.999 159 I CB 1.697 39.761 38.000 0.106 0.000 1.233 159 I HN 0.693 nan 8.210 nan 0.000 0.467 160 D N -0.644 119.795 120.400 0.065 0.000 2.506 160 D HA 0.364 5.004 4.640 0.000 0.000 0.254 160 D C 0.051 176.381 176.300 0.050 0.000 1.089 160 D CA -0.448 53.584 54.000 0.054 0.000 1.050 160 D CB 0.490 41.316 40.800 0.042 0.000 1.221 160 D HN 0.493 nan 8.370 nan 0.000 0.589 161 D N -0.591 119.834 120.400 0.041 0.000 2.149 161 D HA -0.124 4.516 4.640 0.000 0.000 0.198 161 D C 2.112 178.433 176.300 0.035 0.000 0.990 161 D CA 0.813 54.835 54.000 0.036 0.000 0.839 161 D CB -0.284 40.533 40.800 0.027 0.000 0.948 161 D HN 0.228 nan 8.370 nan 0.000 0.460 162 V N 0.930 120.864 119.914 0.033 0.000 2.343 162 V HA -0.248 3.872 4.120 0.000 0.000 0.247 162 V C 2.479 178.594 176.094 0.035 0.000 1.051 162 V CA 1.959 64.278 62.300 0.030 0.000 1.036 162 V CB -0.852 30.986 31.823 0.026 0.000 0.654 162 V HN 0.235 nan 8.190 nan 0.000 0.451 163 T N 0.488 115.066 114.554 0.041 0.000 2.668 163 T HA -0.168 4.182 4.350 0.000 0.000 0.262 163 T C 1.932 176.666 174.700 0.057 0.000 1.045 163 T CA 1.759 63.887 62.100 0.048 0.000 1.152 163 T CB -0.423 68.478 68.868 0.055 0.000 0.864 163 T HN 0.281 nan 8.240 nan 0.000 0.419 164 L N 1.104 122.364 121.223 0.061 0.000 2.043 164 L HA -0.057 4.283 4.340 0.000 0.000 0.212 164 L C 2.170 179.075 176.870 0.059 0.000 1.075 164 L CA 1.624 56.504 54.840 0.065 0.000 0.752 164 L CB -0.948 41.145 42.059 0.057 0.000 0.891 164 L HN 0.267 nan 8.230 nan 0.000 0.432 165 L N -0.973 120.278 121.223 0.047 0.000 2.083 165 L HA -0.226 4.114 4.340 0.000 0.000 0.209 165 L C 2.596 179.494 176.870 0.046 0.000 1.083 165 L CA 1.397 56.261 54.840 0.041 0.000 0.752 165 L CB -0.474 41.604 42.059 0.031 0.000 0.899 165 L HN 0.247 nan 8.230 nan 0.000 0.433 166 K N -0.876 119.553 120.400 0.047 0.000 2.097 166 K HA -0.102 4.218 4.320 0.000 0.000 0.205 166 K C 2.077 178.717 176.600 0.068 0.000 1.050 166 K CA 1.656 57.972 56.287 0.048 0.000 0.938 166 K CB -0.141 32.381 32.500 0.037 0.000 0.718 166 K HN 0.277 nan 8.250 nan 0.000 0.442 167 T N 1.900 116.505 114.554 0.085 0.000 2.737 167 T HA -0.086 4.264 4.350 0.000 0.000 0.265 167 T C 1.664 176.467 174.700 0.171 0.000 1.038 167 T CA 0.719 62.905 62.100 0.143 0.000 1.144 167 T CB -0.071 68.891 68.868 0.157 0.000 0.866 167 T HN -0.006 nan 8.240 nan 0.000 0.434 168 L N 1.883 123.171 121.223 0.108 0.000 2.079 168 L HA -0.093 4.247 4.340 0.000 0.000 0.210 168 L C 2.384 179.292 176.870 0.062 0.000 1.081 168 L CA 1.653 56.536 54.840 0.071 0.000 0.752 168 L CB -1.224 40.860 42.059 0.042 0.000 0.896 168 L HN 0.360 nan 8.230 nan 0.000 0.433 169 D N -0.664 119.775 120.400 0.065 0.000 2.117 169 D HA -0.193 4.447 4.640 0.000 0.000 0.198 169 D C 1.897 178.242 176.300 0.076 0.000 0.982 169 D CA 0.850 54.883 54.000 0.054 0.000 0.828 169 D CB 0.481 41.309 40.800 0.046 0.000 0.967 169 D HN 0.132 nan 8.370 nan 0.000 0.464 170 K N 0.710 121.180 120.400 0.116 0.000 2.097 170 K HA -0.035 4.285 4.320 0.000 0.000 0.205 170 K C 2.064 178.803 176.600 0.232 0.000 1.050 170 K CA 0.825 57.208 56.287 0.161 0.000 0.938 170 K CB -0.542 32.055 32.500 0.161 0.000 0.718 170 K HN 0.139 nan 8.250 nan 0.000 0.442 171 A N 0.905 123.870 122.820 0.241 0.000 1.902 171 A HA -0.119 4.201 4.320 0.000 0.000 0.217 171 A C 2.474 180.033 177.584 -0.042 0.000 1.181 171 A CA 1.550 53.621 52.037 0.056 0.000 0.623 171 A CB -0.620 18.328 19.000 -0.086 0.000 0.818 171 A HN 0.062 nan 8.150 nan 0.000 0.443 172 V N 0.054 119.954 119.914 -0.023 0.000 2.407 172 V HA -0.256 3.864 4.120 0.000 0.000 0.248 172 V C 2.420 178.504 176.094 -0.017 0.000 1.055 172 V CA 2.354 64.620 62.300 -0.056 0.000 1.049 172 V CB -0.592 31.214 31.823 -0.029 0.000 0.662 172 V HN 0.562 nan 8.190 nan 0.000 0.455 173 K N 0.244 120.662 120.400 0.030 0.000 2.155 173 K HA -0.093 4.227 4.320 0.000 0.000 0.203 173 K C 1.898 178.533 176.600 0.059 0.000 1.052 173 K CA 1.734 58.049 56.287 0.047 0.000 0.948 173 K CB -0.271 32.264 32.500 0.058 0.000 0.728 173 K HN 0.667 nan 8.250 nan 0.000 0.448 174 T N -2.658 111.941 114.554 0.075 0.000 3.122 174 T HA 0.196 4.546 4.350 0.000 0.000 0.250 174 T C 1.022 175.745 174.700 0.040 0.000 1.067 174 T CA 0.146 62.301 62.100 0.091 0.000 0.966 174 T CB 0.467 69.445 68.868 0.184 0.000 1.002 174 T HN 0.269 nan 8.240 nan 0.000 0.542 175 G N 1.000 109.786 108.800 -0.024 0.000 2.295 175 G HA2 -0.203 3.757 3.960 0.000 0.000 0.287 175 G HA3 -0.203 3.757 3.960 0.000 0.000 0.287 175 G C -0.009 174.792 174.900 -0.165 0.000 1.055 175 G CA 0.220 45.262 45.100 -0.096 0.000 0.922 175 G HN 0.706 nan 8.290 nan 0.000 0.503 176 S N -1.401 114.148 115.700 -0.252 0.000 2.739 176 S HA 0.816 5.286 4.470 0.000 0.000 0.306 176 S C -0.344 174.000 174.600 -0.427 0.000 1.115 176 S CA -0.706 57.244 58.200 -0.417 0.000 0.985 176 S CB 2.049 64.724 63.200 -0.875 0.000 1.133 176 S HN 0.962 nan 8.310 nan 0.000 0.541 177 L N 1.938 122.904 121.223 -0.428 0.000 2.325 177 L HA 0.610 4.950 4.340 0.000 0.000 0.281 177 L C -1.168 175.565 176.870 -0.228 0.000 1.004 177 L CA -0.460 54.214 54.840 -0.277 0.000 0.823 177 L CB 1.279 43.213 42.059 -0.208 0.000 1.236 177 L HN 0.410 nan 8.230 nan 0.000 0.415 178 V N 6.412 126.255 119.914 -0.119 0.000 2.498 178 V HA 0.385 4.505 4.120 0.000 0.000 0.279 178 V C 0.456 176.584 176.094 0.056 0.000 1.048 178 V CA -0.107 62.193 62.300 -0.001 0.000 0.967 178 V CB 1.135 32.986 31.823 0.047 0.000 0.988 178 V HN 0.795 nan 8.190 nan 0.000 0.473 179 M N 5.208 124.855 119.600 0.079 0.000 2.508 179 M HA 0.723 5.203 4.480 0.000 0.000 0.327 179 M C -0.890 175.423 176.300 0.022 0.000 1.160 179 M CA -0.766 54.594 55.300 0.100 0.000 0.980 179 M CB 2.278 34.910 32.600 0.055 0.000 1.693 179 M HN 0.463 nan 8.290 nan 0.000 0.452 180 V N 1.488 121.391 119.914 -0.018 0.000 2.851 180 V HA 0.371 4.491 4.120 0.000 0.000 0.307 180 V C -1.754 174.247 176.094 -0.154 0.000 1.129 180 V CA -0.495 61.749 62.300 -0.094 0.000 0.932 180 V CB 2.163 33.974 31.823 -0.020 0.000 1.024 180 V HN 0.942 nan 8.190 nan 0.000 0.426 181 H N 5.799 124.656 119.070 -0.355 0.000 2.846 181 H HA 0.726 5.282 4.556 0.000 0.000 0.278 181 H C 0.137 175.442 175.328 -0.039 0.000 1.117 181 H CA 0.377 56.294 56.048 -0.218 0.000 1.406 181 H CB 1.188 30.695 29.762 -0.426 0.000 1.445 181 H HN 0.970 nan 8.280 nan 0.000 0.469 182 A N 5.614 128.404 122.820 -0.050 0.000 2.478 182 A HA 0.339 4.659 4.320 0.000 0.000 0.327 182 A C -0.418 177.153 177.584 -0.021 0.000 1.431 182 A CA -0.478 51.556 52.037 -0.005 0.000 1.014 182 A CB 0.068 19.054 19.000 -0.022 0.000 1.143 182 A HN 0.894 nan 8.150 nan 0.000 0.532 183 E N 1.282 121.519 120.200 0.060 0.000 2.343 183 E HA 0.145 4.495 4.350 0.000 0.000 0.278 183 E C -1.224 175.407 176.600 0.052 0.000 0.910 183 E CA -0.851 55.572 56.400 0.038 0.000 0.757 183 E CB 1.689 31.425 29.700 0.060 0.000 1.218 183 E HN 0.621 nan 8.360 nan 0.000 0.435 184 N N 1.852 120.571 118.700 0.032 0.000 2.439 184 N HA 0.056 4.796 4.740 0.000 0.000 0.243 184 N C 0.759 176.294 175.510 0.041 0.000 1.088 184 N CA 0.224 53.294 53.050 0.034 0.000 0.940 184 N CB 1.134 39.633 38.487 0.021 0.000 1.180 184 N HN 0.760 nan 8.380 nan 0.000 0.505 185 G N 3.089 111.914 108.800 0.043 0.000 2.440 185 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 185 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 185 G C 1.017 175.957 174.900 0.066 0.000 1.154 185 G CA 0.630 45.756 45.100 0.043 0.000 0.767 185 G HN 0.578 nan 8.290 nan 0.000 0.552 186 D N 1.116 121.552 120.400 0.061 0.000 2.117 186 D HA -0.061 4.579 4.640 0.000 0.000 0.197 186 D C 2.857 179.212 176.300 0.091 0.000 0.987 186 D CA 1.255 55.298 54.000 0.070 0.000 0.829 186 D CB -0.521 40.307 40.800 0.046 0.000 0.961 186 D HN 0.321 nan 8.370 nan 0.000 0.460 187 A N 1.413 124.271 122.820 0.064 0.000 1.883 187 A HA -0.101 4.219 4.320 0.000 0.000 0.217 187 A C 2.372 180.043 177.584 0.146 0.000 1.186 187 A CA 2.455 54.536 52.037 0.073 0.000 0.624 187 A CB -0.773 18.247 19.000 0.032 0.000 0.822 187 A HN 0.251 nan 8.150 nan 0.000 0.444 188 A N 0.013 122.904 122.820 0.118 0.000 1.858 188 A HA -0.215 4.106 4.320 0.000 0.000 0.216 188 A C 1.825 179.513 177.584 0.173 0.000 1.190 188 A CA 1.902 54.023 52.037 0.140 0.000 0.617 188 A CB -0.717 18.348 19.000 0.108 0.000 0.827 188 A HN 0.483 nan 8.150 nan 0.000 0.443 189 D N -1.500 118.991 120.400 0.152 0.000 2.116 189 D HA -0.211 4.429 4.640 0.000 0.000 0.193 189 D C 1.692 178.077 176.300 0.141 0.000 0.998 189 D CA 1.879 55.962 54.000 0.139 0.000 0.836 189 D CB -0.565 40.301 40.800 0.112 0.000 0.951 189 D HN 0.629 nan 8.370 nan 0.000 0.449 190 Y N 1.451 121.774 120.300 0.038 0.000 2.081 190 Y HA -0.229 4.321 4.550 0.000 0.000 0.280 190 Y C 2.285 178.182 175.900 -0.006 0.000 1.163 190 Y CA 1.560 59.665 58.100 0.009 0.000 1.135 190 Y CB -0.470 37.987 38.460 -0.005 0.000 0.970 190 Y HN -0.069 nan 8.280 nan 0.000 0.498 191 L N -0.259 121.013 121.223 0.081 0.000 2.109 191 L HA -0.163 4.177 4.340 0.000 0.000 0.207 191 L C 2.611 179.518 176.870 0.061 0.000 1.086 191 L CA 1.280 56.080 54.840 -0.067 0.000 0.760 191 L CB -0.516 41.613 42.059 0.118 0.000 0.910 191 L HN 0.162 nan 8.230 nan 0.000 0.437 192 R N 0.192 120.838 120.500 0.243 0.000 2.080 192 R HA -0.167 4.173 4.340 0.000 0.000 0.236 192 R C 1.903 178.365 176.300 0.270 0.000 1.137 192 R CA 1.736 58.096 56.100 0.433 0.000 0.943 192 R CB -0.569 29.933 30.300 0.336 0.000 0.846 192 R HN 0.371 nan 8.270 nan 0.000 0.431 193 D N 0.579 121.018 120.400 0.065 0.000 2.144 193 D HA -0.151 4.489 4.640 0.000 0.000 0.199 193 D C 1.726 177.977 176.300 -0.082 0.000 0.984 193 D CA 1.063 55.050 54.000 -0.021 0.000 0.834 193 D CB -0.146 40.620 40.800 -0.057 0.000 0.955 193 D HN 0.187 nan 8.370 nan 0.000 0.465 194 K N -0.232 120.030 120.400 -0.229 0.000 2.063 194 K HA -0.150 4.170 4.320 0.000 0.000 0.208 194 K C 2.049 178.527 176.600 -0.203 0.000 1.048 194 K CA 0.907 56.993 56.287 -0.336 0.000 0.928 194 K CB -0.133 31.991 32.500 -0.627 0.000 0.713 194 K HN -0.049 nan 8.250 nan 0.000 0.442 195 F N 0.500 120.411 119.950 -0.065 0.000 2.102 195 F HA -0.174 4.353 4.527 0.000 0.000 0.298 195 F C 2.245 178.000 175.800 -0.075 0.000 1.105 195 F CA 0.871 58.820 58.000 -0.086 0.000 1.239 195 F CB -0.702 38.289 39.000 -0.015 0.000 0.991 195 F HN -0.176 nan 8.300 nan 0.000 0.474 196 V N -0.134 119.910 119.914 0.216 0.000 2.407 196 V HA -0.294 3.826 4.120 0.000 0.000 0.248 196 V C 2.578 178.678 176.094 0.010 0.000 1.055 196 V CA 1.657 64.005 62.300 0.081 0.000 1.049 196 V CB -1.446 30.372 31.823 -0.009 0.000 0.662 196 V HN 0.352 nan 8.190 nan 0.000 0.455 197 A N -0.349 122.462 122.820 -0.014 0.000 1.972 197 A HA -0.231 4.089 4.320 0.000 0.000 0.219 197 A C 2.031 179.595 177.584 -0.033 0.000 1.169 197 A CA 1.736 53.751 52.037 -0.038 0.000 0.635 197 A CB -0.423 18.538 19.000 -0.065 0.000 0.810 197 A HN 0.632 nan 8.150 nan 0.000 0.446 198 E N -1.431 118.752 120.200 -0.029 0.000 2.494 198 E HA 0.278 4.628 4.350 0.000 0.000 0.193 198 E C 1.065 177.650 176.600 -0.025 0.000 1.074 198 E CA 0.250 56.634 56.400 -0.026 0.000 0.867 198 E CB -0.170 29.517 29.700 -0.022 0.000 0.924 198 E HN 0.731 nan 8.360 nan 0.000 0.502 199 G N 2.025 110.812 108.800 -0.022 0.000 2.162 199 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 199 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 199 G C 0.065 174.939 174.900 -0.043 0.000 0.976 199 G CA 0.020 45.107 45.100 -0.021 0.000 0.655 199 G HN 0.185 nan 8.290 nan 0.000 0.533 200 K N 1.037 121.364 120.400 -0.122 0.000 2.273 200 K HA 0.445 4.765 4.320 0.000 0.000 0.287 200 K C 1.261 177.791 176.600 -0.116 0.000 1.089 200 K CA 0.464 56.518 56.287 -0.389 0.000 0.909 200 K CB 0.650 32.469 32.500 -1.135 0.000 1.123 200 K HN 0.358 nan 8.250 nan 0.000 0.473 201 T N -1.629 113.004 114.554 0.132 0.000 3.043 201 T HA 0.212 4.562 4.350 0.000 0.000 0.272 201 T C 0.799 175.801 174.700 0.503 0.000 0.990 201 T CA -0.447 61.882 62.100 0.381 0.000 0.897 201 T CB 0.433 69.405 68.868 0.174 0.000 1.111 201 T HN 0.385 nan 8.240 nan 0.000 0.529 202 A N 2.669 125.753 122.820 0.441 0.000 2.429 202 A HA 0.506 4.826 4.320 0.000 0.000 0.242 202 A C -0.985 176.731 177.584 0.220 0.000 1.088 202 A CA -1.102 51.121 52.037 0.309 0.000 0.784 202 A CB -0.013 19.104 19.000 0.195 0.000 1.038 202 A HN 0.151 nan 8.150 nan 0.000 0.501 203 P HA -0.190 nan 4.420 nan 0.000 0.216 203 P C 1.187 178.387 177.300 -0.166 0.000 1.150 203 P CA 1.417 64.532 63.100 0.024 0.000 0.843 203 P CB -0.177 31.493 31.700 -0.049 0.000 0.787 204 I N -2.694 117.691 120.570 -0.309 0.000 2.248 204 I HA -0.291 3.879 4.170 0.000 0.000 0.248 204 I C 1.798 177.466 176.117 -0.749 0.000 1.107 204 I CA 1.658 62.650 61.300 -0.512 0.000 1.373 204 I CB -1.142 36.459 38.000 -0.665 0.000 1.055 204 I HN -0.024 nan 8.210 nan 0.000 0.418 205 Y N -0.006 119.892 120.300 -0.670 0.000 2.574 205 Y HA -0.201 4.349 4.550 0.000 0.000 0.294 205 Y C 2.581 177.762 175.900 -1.197 0.000 1.142 205 Y CA 1.301 58.695 58.100 -1.177 0.000 1.314 205 Y CB -0.996 36.559 38.460 -1.508 0.000 0.991 205 Y HN 0.291 nan 8.280 nan 0.000 0.555 206 H N -0.231 118.365 119.070 -0.791 0.000 2.357 206 H HA -0.058 4.498 4.556 0.000 0.000 0.301 206 H C 2.146 177.369 175.328 -0.175 0.000 1.082 206 H CA 1.440 57.304 56.048 -0.307 0.000 1.342 206 H CB -0.066 29.664 29.762 -0.054 0.000 1.389 206 H HN 0.179 nan 8.280 nan 0.000 0.511 207 A N 0.745 123.366 122.820 -0.332 0.000 1.854 207 A HA -0.004 4.316 4.320 0.000 0.000 0.214 207 A C 2.496 179.959 177.584 -0.201 0.000 1.192 207 A CA 1.252 53.122 52.037 -0.279 0.000 0.611 207 A CB -0.847 18.035 19.000 -0.197 0.000 0.832 207 A HN 0.446 nan 8.150 nan 0.000 0.442 208 L N 0.934 122.015 121.223 -0.236 0.000 2.191 208 L HA -0.166 4.174 4.340 0.000 0.000 0.212 208 L C 2.719 179.716 176.870 0.212 0.000 1.103 208 L CA 1.492 56.297 54.840 -0.059 0.000 0.769 208 L CB -0.586 41.362 42.059 -0.185 0.000 0.908 208 L HN 0.594 nan 8.230 nan 0.000 0.438 209 S N 0.484 116.274 115.700 0.150 0.000 2.515 209 S HA -0.081 4.389 4.470 0.000 0.000 0.231 209 S C 1.058 175.763 174.600 0.175 0.000 0.987 209 S CA -0.049 58.365 58.200 0.356 0.000 0.936 209 S CB -0.162 63.262 63.200 0.373 0.000 0.766 209 S HN 0.604 nan 8.310 nan 0.000 0.528 210 R N 0.631 121.158 120.500 0.045 0.000 2.655 210 R HA 0.403 4.743 4.340 0.000 0.000 0.261 210 R C -3.349 172.943 176.300 -0.012 0.000 1.624 210 R CA -1.549 54.558 56.100 0.013 0.000 1.655 210 R CB 0.335 30.616 30.300 -0.031 0.000 1.356 210 R HN 0.211 nan 8.270 nan 0.000 0.684 211 P HA 0.193 nan 4.420 nan 0.000 0.273 211 P C -2.003 175.295 177.300 -0.004 0.000 1.250 211 P CA -1.131 61.974 63.100 0.009 0.000 0.793 211 P CB 0.919 32.640 31.700 0.035 0.000 1.011 212 P HA -0.208 nan 4.420 nan 0.000 0.219 212 P C 1.767 179.057 177.300 -0.017 0.000 1.153 212 P CA 1.837 64.925 63.100 -0.020 0.000 0.865 212 P CB -0.148 31.542 31.700 -0.016 0.000 0.788 213 R N -0.355 120.141 120.500 -0.007 0.000 2.105 213 R HA -0.108 4.232 4.340 0.000 0.000 0.239 213 R C 1.966 178.262 176.300 -0.006 0.000 1.135 213 R CA 1.310 57.406 56.100 -0.006 0.000 0.967 213 R CB -1.383 28.916 30.300 -0.001 0.000 0.861 213 R HN 0.014 nan 8.270 nan 0.000 0.442 214 V N 0.536 120.450 119.914 -0.000 0.000 2.332 214 V HA -0.252 3.868 4.120 0.000 0.000 0.248 214 V C 2.283 178.372 176.094 -0.009 0.000 1.055 214 V CA 2.315 64.617 62.300 0.004 0.000 1.038 214 V CB -0.532 31.300 31.823 0.016 0.000 0.651 214 V HN 0.494 nan 8.190 nan 0.000 0.450 215 E N -0.014 120.171 120.200 -0.026 0.000 2.028 215 E HA -0.167 4.183 4.350 0.000 0.000 0.190 215 E C 2.301 178.880 176.600 -0.034 0.000 0.984 215 E CA 1.144 57.517 56.400 -0.045 0.000 0.800 215 E CB -0.248 29.407 29.700 -0.076 0.000 0.758 215 E HN 0.521 nan 8.360 nan 0.000 0.448 216 A N 1.888 124.690 122.820 -0.029 0.000 1.873 216 A HA -0.283 4.037 4.320 0.000 0.000 0.218 216 A C 2.178 179.752 177.584 -0.018 0.000 1.193 216 A CA 1.956 53.979 52.037 -0.024 0.000 0.629 216 A CB -0.854 18.134 19.000 -0.020 0.000 0.826 216 A HN 0.386 nan 8.150 nan 0.000 0.447 217 E N 0.338 120.530 120.200 -0.014 0.000 2.033 217 E HA -0.222 4.128 4.350 0.000 0.000 0.199 217 E C 2.284 178.881 176.600 -0.006 0.000 1.011 217 E CA 1.776 58.170 56.400 -0.010 0.000 0.815 217 E CB -0.593 29.102 29.700 -0.009 0.000 0.755 217 E HN 0.457 nan 8.360 nan 0.000 0.451 218 A N 0.294 123.113 122.820 -0.002 0.000 1.892 218 A HA -0.204 4.116 4.320 0.000 0.000 0.218 218 A C 2.527 180.110 177.584 -0.001 0.000 1.188 218 A CA 2.603 54.643 52.037 0.006 0.000 0.631 218 A CB -1.175 17.835 19.000 0.015 0.000 0.822 218 A HN 0.422 nan 8.150 nan 0.000 0.447 219 T N 0.347 114.894 114.554 -0.012 0.000 2.652 219 T HA -0.108 4.242 4.350 0.000 0.000 0.267 219 T C 2.243 176.934 174.700 -0.014 0.000 1.039 219 T CA 1.996 64.085 62.100 -0.018 0.000 1.153 219 T CB -0.600 68.252 68.868 -0.026 0.000 0.863 219 T HN 0.653 nan 8.240 nan 0.000 0.428 220 A N 1.495 124.306 122.820 -0.014 0.000 1.908 220 A HA -0.165 4.155 4.320 0.000 0.000 0.218 220 A C 2.278 179.857 177.584 -0.007 0.000 1.181 220 A CA 2.183 54.212 52.037 -0.012 0.000 0.627 220 A CB -0.658 18.334 19.000 -0.013 0.000 0.818 220 A HN 0.460 nan 8.150 nan 0.000 0.445 221 R N -0.378 120.120 120.500 -0.003 0.000 2.083 221 R HA -0.106 4.234 4.340 0.000 0.000 0.237 221 R C 2.320 178.623 176.300 0.005 0.000 1.137 221 R CA 1.736 57.837 56.100 0.002 0.000 0.951 221 R CB -0.525 29.779 30.300 0.007 0.000 0.851 221 R HN 0.421 nan 8.270 nan 0.000 0.434 222 A N 0.956 123.780 122.820 0.006 0.000 1.865 222 A HA -0.171 4.149 4.320 0.000 0.000 0.217 222 A C 2.236 179.822 177.584 0.003 0.000 1.191 222 A CA 1.669 53.712 52.037 0.009 0.000 0.623 222 A CB -0.755 18.249 19.000 0.007 0.000 0.826 222 A HN 0.384 nan 8.150 nan 0.000 0.444 223 L N -0.850 120.370 121.223 -0.005 0.000 2.083 223 L HA -0.212 4.128 4.340 0.000 0.000 0.209 223 L C 3.075 179.941 176.870 -0.007 0.000 1.083 223 L CA 1.039 55.874 54.840 -0.009 0.000 0.752 223 L CB -0.576 41.473 42.059 -0.016 0.000 0.899 223 L HN 0.457 nan 8.230 nan 0.000 0.433 224 A N -0.180 122.637 122.820 -0.004 0.000 1.902 224 A HA -0.168 4.152 4.320 0.000 0.000 0.217 224 A C 2.144 179.728 177.584 0.001 0.000 1.181 224 A CA 1.346 53.381 52.037 -0.003 0.000 0.623 224 A CB -0.528 18.470 19.000 -0.002 0.000 0.818 224 A HN 0.238 nan 8.150 nan 0.000 0.443 225 L N -0.361 120.865 121.223 0.005 0.000 2.046 225 L HA -0.107 4.233 4.340 0.000 0.000 0.208 225 L C 2.969 179.844 176.870 0.008 0.000 1.077 225 L CA 1.819 56.665 54.840 0.010 0.000 0.747 225 L CB -1.358 40.711 42.059 0.017 0.000 0.896 225 L HN 0.418 nan 8.230 nan 0.000 0.432 226 A N -1.050 121.773 122.820 0.005 0.000 1.902 226 A HA -0.253 4.067 4.320 0.000 0.000 0.217 226 A C 2.349 179.931 177.584 -0.004 0.000 1.181 226 A CA 1.739 53.776 52.037 0.000 0.000 0.623 226 A CB -0.538 18.459 19.000 -0.004 0.000 0.818 226 A HN 0.494 nan 8.150 nan 0.000 0.443 227 E N -0.368 119.829 120.200 -0.004 0.000 2.077 227 E HA -0.177 4.173 4.350 0.000 0.000 0.193 227 E C 1.853 178.452 176.600 -0.001 0.000 0.989 227 E CA 1.270 57.667 56.400 -0.005 0.000 0.800 227 E CB -0.125 29.572 29.700 -0.006 0.000 0.746 227 E HN 0.517 nan 8.360 nan 0.000 0.452 228 I N 0.780 121.351 120.570 0.001 0.000 2.179 228 I HA -0.214 3.956 4.170 0.000 0.000 0.242 228 I C 2.435 178.555 176.117 0.005 0.000 1.088 228 I CA 0.943 62.245 61.300 0.004 0.000 1.357 228 I CB -0.985 37.019 38.000 0.006 0.000 1.051 228 I HN 0.098 nan 8.210 nan 0.000 0.409 229 V N 0.367 120.285 119.914 0.006 0.000 2.809 229 V HA -0.123 3.997 4.120 0.000 0.000 0.256 229 V C 1.056 177.151 176.094 0.002 0.000 1.080 229 V CA 0.900 63.205 62.300 0.007 0.000 1.102 229 V CB -1.180 30.650 31.823 0.011 0.000 0.705 229 V HN 0.695 nan 8.190 nan 0.000 0.475 230 N N -0.162 118.537 118.700 -0.002 0.000 2.753 230 N HA -0.165 4.575 4.740 0.000 0.000 0.252 230 N C -0.400 175.100 175.510 -0.016 0.000 1.071 230 N CA 0.214 53.261 53.050 -0.005 0.000 0.690 230 N CB -0.875 37.612 38.487 0.001 0.000 0.906 230 N HN 0.568 nan 8.380 nan 0.000 0.552 231 A N 1.135 123.941 122.820 -0.024 0.000 2.469 231 A HA 0.824 5.144 4.320 0.000 0.000 0.299 231 A C -2.690 174.861 177.584 -0.054 0.000 1.098 231 A CA -1.107 50.901 52.037 -0.049 0.000 0.737 231 A CB 1.741 20.715 19.000 -0.042 0.000 1.312 231 A HN 0.224 nan 8.150 nan 0.000 0.414 232 P HA 0.523 nan 4.420 nan 0.000 0.278 232 P C -0.826 176.443 177.300 -0.052 0.000 1.238 232 P CA 0.037 63.091 63.100 -0.076 0.000 0.794 232 P CB 1.420 33.044 31.700 -0.128 0.000 0.955 233 I N 2.130 122.691 120.570 -0.015 0.000 2.894 233 I HA 0.435 4.605 4.170 0.000 0.000 0.302 233 I C -1.864 174.301 176.117 0.080 0.000 1.188 233 I CA -1.344 59.970 61.300 0.023 0.000 1.014 233 I CB 2.456 40.464 38.000 0.012 0.000 1.242 233 I HN 0.245 nan 8.210 nan 0.000 0.430 234 Y N 7.214 127.489 120.300 -0.041 0.000 2.326 234 Y HA 0.574 5.124 4.550 0.000 0.000 0.329 234 Y C -1.248 174.637 175.900 -0.025 0.000 0.973 234 Y CA -0.729 57.357 58.100 -0.023 0.000 1.162 234 Y CB 1.164 39.626 38.460 0.004 0.000 1.147 234 Y HN 0.381 nan 8.280 nan 0.000 0.456 235 I N 7.676 128.127 120.570 -0.197 0.000 2.312 235 I HA 0.193 4.363 4.170 0.000 0.000 0.291 235 I C -0.023 175.938 176.117 -0.260 0.000 1.031 235 I CA -0.498 60.706 61.300 -0.159 0.000 1.293 235 I CB 0.776 38.704 38.000 -0.120 0.000 1.403 235 I HN 0.470 nan 8.210 nan 0.000 0.484 236 V N 4.434 124.244 119.914 -0.174 0.000 3.003 236 V HA 0.325 4.445 4.120 0.000 0.000 0.305 236 V C 0.179 176.039 176.094 -0.389 0.000 1.078 236 V CA -0.674 61.497 62.300 -0.215 0.000 1.083 236 V CB 0.367 32.015 31.823 -0.291 0.000 1.039 236 V HN 1.030 nan 8.190 nan 0.000 0.481 237 H N 0.313 119.401 119.070 0.030 0.000 2.252 237 H HA -0.127 4.429 4.556 0.000 0.000 0.314 237 H C -0.519 174.606 175.328 -0.338 0.000 0.918 237 H CA 0.360 56.325 56.048 -0.139 0.000 1.042 237 H CB -2.651 27.119 29.762 0.013 0.000 1.604 237 H HN 0.668 nan 8.280 nan 0.000 0.331 238 V N 2.736 122.521 119.914 -0.216 0.000 2.470 238 V HA 0.204 4.324 4.120 0.000 0.000 0.276 238 V C 1.655 177.536 176.094 -0.356 0.000 1.040 238 V CA 0.721 62.906 62.300 -0.193 0.000 1.008 238 V CB 1.210 33.011 31.823 -0.037 0.000 0.990 238 V HN 1.015 nan 8.190 nan 0.000 0.477 239 T N -0.067 114.252 114.554 -0.392 0.000 3.003 239 T HA 0.175 4.525 4.350 0.000 0.000 0.261 239 T C 0.344 174.932 174.700 -0.187 0.000 1.003 239 T CA 0.400 62.189 62.100 -0.518 0.000 0.917 239 T CB 0.020 68.344 68.868 -0.908 0.000 1.084 239 T HN 0.802 nan 8.240 nan 0.000 0.522 240 C N -0.868 118.373 119.300 -0.099 0.000 3.323 240 C HA 0.693 5.153 4.460 0.000 0.000 0.324 240 C C 1.440 176.427 174.990 -0.004 0.000 1.428 240 C CA -0.576 58.424 59.018 -0.031 0.000 1.368 240 C CB 1.397 29.116 27.740 -0.036 0.000 1.731 240 C HN 0.381 nan 8.230 nan 0.000 0.455 241 E N 1.022 121.224 120.200 0.003 0.000 2.085 241 E HA -0.233 4.117 4.350 0.000 0.000 0.194 241 E C 1.903 178.499 176.600 -0.007 0.000 0.994 241 E CA 2.380 58.782 56.400 0.003 0.000 0.801 241 E CB -0.004 29.697 29.700 0.002 0.000 0.743 241 E HN 0.802 nan 8.360 nan 0.000 0.453 242 E N 0.675 120.868 120.200 -0.013 0.000 2.072 242 E HA -0.180 4.170 4.350 0.000 0.000 0.191 242 E C 2.276 178.864 176.600 -0.019 0.000 0.985 242 E CA 1.538 57.928 56.400 -0.016 0.000 0.801 242 E CB -0.541 29.149 29.700 -0.016 0.000 0.750 242 E HN 0.346 nan 8.360 nan 0.000 0.452 243 S N 1.437 117.123 115.700 -0.023 0.000 2.387 243 S HA -0.090 4.380 4.470 0.000 0.000 0.226 243 S C 2.121 176.714 174.600 -0.011 0.000 1.026 243 S CA 0.774 58.960 58.200 -0.024 0.000 0.972 243 S CB -0.516 62.660 63.200 -0.041 0.000 0.814 243 S HN 0.187 nan 8.310 nan 0.000 0.477 244 L N 2.284 123.510 121.223 0.005 0.000 2.083 244 L HA 0.019 4.359 4.340 0.000 0.000 0.209 244 L C 2.481 179.333 176.870 -0.030 0.000 1.083 244 L CA 2.176 57.024 54.840 0.013 0.000 0.752 244 L CB -1.124 40.954 42.059 0.032 0.000 0.899 244 L HN 0.497 nan 8.230 nan 0.000 0.433 245 E N -0.818 119.366 120.200 -0.028 0.000 2.118 245 E HA -0.243 4.107 4.350 0.000 0.000 0.195 245 E C 1.888 178.467 176.600 -0.035 0.000 0.992 245 E CA 1.348 57.727 56.400 -0.035 0.000 0.804 245 E CB 0.043 29.727 29.700 -0.026 0.000 0.741 245 E HN 0.549 nan 8.360 nan 0.000 0.458 246 E N 0.085 120.268 120.200 -0.029 0.000 2.106 246 E HA -0.137 4.213 4.350 0.000 0.000 0.192 246 E C 2.285 178.865 176.600 -0.033 0.000 0.984 246 E CA 0.757 57.141 56.400 -0.028 0.000 0.806 246 E CB -0.203 29.483 29.700 -0.023 0.000 0.750 246 E HN 0.207 nan 8.360 nan 0.000 0.458 247 V N 1.253 121.145 119.914 -0.036 0.000 2.295 247 V HA -0.278 3.842 4.120 0.000 0.000 0.246 247 V C 2.416 178.474 176.094 -0.061 0.000 1.049 247 V CA 1.767 64.040 62.300 -0.045 0.000 1.024 247 V CB -0.427 31.372 31.823 -0.041 0.000 0.648 247 V HN 0.189 nan 8.190 nan 0.000 0.447 248 M N -0.322 119.235 119.600 -0.071 0.000 2.108 248 M HA -0.146 4.334 4.480 0.000 0.000 0.261 248 M C 2.215 178.482 176.300 -0.056 0.000 1.066 248 M CA 1.808 57.062 55.300 -0.077 0.000 1.107 248 M CB -0.685 31.866 32.600 -0.082 0.000 1.356 248 M HN 0.185 nan 8.290 nan 0.000 0.406 249 R N -0.951 119.522 120.500 -0.045 0.000 2.081 249 R HA -0.069 4.271 4.340 0.000 0.000 0.235 249 R C 2.201 178.482 176.300 -0.033 0.000 1.131 249 R CA 1.408 57.486 56.100 -0.035 0.000 0.960 249 R CB -0.792 29.490 30.300 -0.029 0.000 0.856 249 R HN 0.437 nan 8.270 nan 0.000 0.436 250 A N 1.742 124.542 122.820 -0.034 0.000 1.877 250 A HA -0.205 4.115 4.320 0.000 0.000 0.216 250 A C 1.941 179.505 177.584 -0.033 0.000 1.186 250 A CA 1.472 53.491 52.037 -0.030 0.000 0.620 250 A CB -0.321 18.660 19.000 -0.031 0.000 0.822 250 A HN 0.203 nan 8.150 nan 0.000 0.443 251 K N -0.076 120.298 120.400 -0.043 0.000 2.063 251 K HA -0.111 4.209 4.320 0.000 0.000 0.208 251 K C 2.301 178.878 176.600 -0.038 0.000 1.048 251 K CA 1.606 57.865 56.287 -0.045 0.000 0.928 251 K CB -0.222 32.242 32.500 -0.061 0.000 0.713 251 K HN 0.426 nan 8.250 nan 0.000 0.442 252 S N 0.646 116.324 115.700 -0.038 0.000 2.402 252 S HA -0.061 4.409 4.470 0.000 0.000 0.229 252 S C 1.559 176.144 174.600 -0.025 0.000 1.021 252 S CA 0.929 59.109 58.200 -0.032 0.000 0.974 252 S CB -0.068 63.113 63.200 -0.032 0.000 0.800 252 S HN 0.281 nan 8.310 nan 0.000 0.484 253 R N 0.373 120.859 120.500 -0.024 0.000 2.307 253 R HA 0.096 4.437 4.340 0.000 0.000 0.199 253 R C 1.530 177.820 176.300 -0.017 0.000 1.000 253 R CA 0.658 56.747 56.100 -0.019 0.000 1.023 253 R CB -0.151 30.139 30.300 -0.017 0.000 0.908 253 R HN 0.494 nan 8.270 nan 0.000 0.473 254 G N 0.511 109.300 108.800 -0.019 0.000 2.179 254 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 254 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 254 G C 0.169 175.060 174.900 -0.015 0.000 0.990 254 G CA -0.179 44.912 45.100 -0.016 0.000 0.646 254 G HN 0.118 nan 8.290 nan 0.000 0.517 255 V N 1.389 121.292 119.914 -0.018 0.000 2.572 255 V HA 0.227 4.347 4.120 0.000 0.000 0.291 255 V C 1.410 177.491 176.094 -0.021 0.000 1.039 255 V CA 0.029 62.318 62.300 -0.018 0.000 1.055 255 V CB 1.002 32.813 31.823 -0.020 0.000 0.969 255 V HN 0.367 nan 8.190 nan 0.000 0.482 256 R N 3.665 124.154 120.500 -0.019 0.000 3.688 256 R HA 0.378 4.718 4.340 0.000 0.000 0.194 256 R C 0.215 176.500 176.300 -0.026 0.000 1.677 256 R CA -0.027 56.061 56.100 -0.020 0.000 1.351 256 R CB -0.009 30.281 30.300 -0.016 0.000 1.338 256 R HN 0.787 nan 8.270 nan 0.000 0.731 257 A N 3.190 125.991 122.820 -0.031 0.000 2.290 257 A HA 0.565 4.885 4.320 0.000 0.000 0.310 257 A C -0.235 177.318 177.584 -0.050 0.000 1.202 257 A CA -0.583 51.432 52.037 -0.037 0.000 0.837 257 A CB 0.636 19.612 19.000 -0.041 0.000 1.139 257 A HN 0.480 nan 8.150 nan 0.000 0.509 258 L N 1.235 122.422 121.223 -0.060 0.000 2.323 258 L HA 0.927 5.267 4.340 0.000 0.000 0.265 258 L C 0.234 176.955 176.870 -0.248 0.000 1.012 258 L CA -0.702 54.077 54.840 -0.101 0.000 0.820 258 L CB 2.104 44.157 42.059 -0.011 0.000 1.334 258 L HN 0.841 nan 8.230 nan 0.000 0.427 259 A N 1.227 123.887 122.820 -0.268 0.000 2.602 259 A HA 0.837 5.157 4.320 0.000 0.000 0.290 259 A C -1.551 175.915 177.584 -0.196 0.000 1.114 259 A CA -0.483 51.379 52.037 -0.292 0.000 0.683 259 A CB 2.252 21.283 19.000 0.052 0.000 1.281 259 A HN 0.834 nan 8.150 nan 0.000 0.416 260 E N -0.904 119.094 120.200 -0.336 0.000 2.460 260 E HA 0.839 5.189 4.350 0.000 0.000 0.277 260 E C -0.857 175.277 176.600 -0.777 0.000 1.010 260 E CA -0.825 55.331 56.400 -0.406 0.000 0.838 260 E CB 1.824 31.460 29.700 -0.108 0.000 1.448 260 E HN 0.515 nan 8.360 nan 0.000 0.462 261 T N -0.884 113.248 114.554 -0.704 0.000 2.804 261 T HA 0.628 4.978 4.350 0.000 0.000 0.290 261 T C -1.022 173.543 174.700 -0.226 0.000 1.099 261 T CA -0.637 61.120 62.100 -0.573 0.000 1.011 261 T CB 1.243 69.655 68.868 -0.761 0.000 1.291 261 T HN 0.664 nan 8.240 nan 0.000 0.523 262 C N 1.324 120.569 119.300 -0.093 0.000 2.626 262 C HA 0.491 4.951 4.460 0.000 0.000 0.310 262 C C 2.134 176.987 174.990 -0.229 0.000 1.191 262 C CA -0.607 58.345 59.018 -0.110 0.000 1.517 262 C CB 1.101 28.797 27.740 -0.072 0.000 2.102 262 C HN 1.090 nan 8.230 nan 0.000 0.479 263 T N 1.854 116.365 114.554 -0.072 0.000 2.616 263 T HA -0.327 4.023 4.350 0.000 0.000 0.261 263 T C 1.719 176.484 174.700 0.109 0.000 1.105 263 T CA 2.736 64.860 62.100 0.040 0.000 1.159 263 T CB -0.598 68.332 68.868 0.104 0.000 0.856 263 T HN 0.934 nan 8.240 nan 0.000 0.449 264 H N -0.193 118.863 119.070 -0.023 0.000 2.489 264 H HA -0.068 4.488 4.556 0.000 0.000 0.293 264 H C 1.641 176.868 175.328 -0.169 0.000 1.066 264 H CA 1.169 57.161 56.048 -0.093 0.000 1.305 264 H CB -0.982 28.457 29.762 -0.537 0.000 1.386 264 H HN 0.487 nan 8.280 nan 0.000 0.551 265 Y N 0.869 120.962 120.300 -0.345 0.000 2.578 265 Y HA 0.167 4.717 4.550 0.000 0.000 0.297 265 Y C 2.042 177.831 175.900 -0.185 0.000 1.176 265 Y CA 0.154 58.142 58.100 -0.187 0.000 1.315 265 Y CB 0.151 38.437 38.460 -0.289 0.000 1.031 265 Y HN 0.144 nan 8.280 nan 0.000 0.524 266 L N -2.420 118.649 121.223 -0.257 0.000 2.766 266 L HA 0.111 4.451 4.340 0.000 0.000 0.242 266 L C 0.368 176.613 176.870 -1.042 0.000 1.136 266 L CA 0.318 54.752 54.840 -0.676 0.000 0.933 266 L CB 0.193 41.703 42.059 -0.914 0.000 1.241 266 L HN 0.139 nan 8.230 nan 0.000 0.522 267 Y N -1.255 118.804 120.300 -0.401 0.000 2.524 267 Y HA 0.314 4.865 4.550 0.000 0.000 0.276 267 Y C 0.671 176.657 175.900 0.143 0.000 1.155 267 Y CA -0.575 57.455 58.100 -0.118 0.000 1.165 267 Y CB 0.721 39.324 38.460 0.238 0.000 1.306 267 Y HN -0.164 nan 8.280 nan 0.000 0.522 268 L N 0.931 122.389 121.223 0.391 0.000 2.352 268 L HA 0.653 4.993 4.340 0.000 0.000 0.269 268 L C 0.165 177.313 176.870 0.463 0.000 1.034 268 L CA -0.657 54.430 54.840 0.412 0.000 0.806 268 L CB 1.652 43.971 42.059 0.435 0.000 1.244 268 L HN 0.052 nan 8.230 nan 0.000 0.447 269 T N -3.294 111.406 114.554 0.244 0.000 2.906 269 T HA 0.270 4.620 4.350 0.000 0.000 0.295 269 T C 0.496 175.218 174.700 0.037 0.000 1.075 269 T CA -0.913 61.269 62.100 0.136 0.000 1.005 269 T CB 1.880 70.775 68.868 0.044 0.000 1.136 269 T HN 0.739 nan 8.240 nan 0.000 0.498 270 K N 0.342 120.746 120.400 0.006 0.000 2.281 270 K HA -0.164 4.156 4.320 0.000 0.000 0.203 270 K C 1.191 177.733 176.600 -0.098 0.000 1.046 270 K CA 1.623 57.877 56.287 -0.056 0.000 0.938 270 K CB -0.265 32.192 32.500 -0.071 0.000 0.737 270 K HN 0.527 nan 8.250 nan 0.000 0.458 271 E N 1.528 121.677 120.200 -0.084 0.000 2.265 271 E HA -0.132 4.218 4.350 0.000 0.000 0.196 271 E C 1.345 177.865 176.600 -0.133 0.000 0.996 271 E CA 1.079 57.419 56.400 -0.098 0.000 0.832 271 E CB -0.164 29.493 29.700 -0.071 0.000 0.756 271 E HN 0.379 nan 8.360 nan 0.000 0.491 272 D N -0.344 119.946 120.400 -0.183 0.000 2.218 272 D HA -0.110 4.530 4.640 0.000 0.000 0.204 272 D C 1.170 177.321 176.300 -0.248 0.000 0.976 272 D CA 0.629 54.413 54.000 -0.359 0.000 0.853 272 D CB 0.106 40.492 40.800 -0.689 0.000 0.939 272 D HN 0.183 nan 8.370 nan 0.000 0.481 273 L N 0.774 121.910 121.223 -0.144 0.000 2.622 273 L HA -0.024 4.316 4.340 0.000 0.000 0.233 273 L C 1.729 178.539 176.870 -0.100 0.000 1.156 273 L CA 0.953 55.740 54.840 -0.088 0.000 0.866 273 L CB -0.211 41.775 42.059 -0.121 0.000 0.980 273 L HN -0.056 nan 8.230 nan 0.000 0.448 274 E N -0.821 119.315 120.200 -0.107 0.000 2.481 274 E HA 0.112 4.462 4.350 0.000 0.000 0.198 274 E C 0.386 176.956 176.600 -0.051 0.000 1.027 274 E CA -0.269 56.078 56.400 -0.087 0.000 0.900 274 E CB 0.374 30.015 29.700 -0.099 0.000 0.993 274 E HN 0.366 nan 8.360 nan 0.000 0.482 275 R N 2.954 123.423 120.500 -0.052 0.000 2.583 275 R HA 0.012 4.352 4.340 0.000 0.000 0.274 275 R C -2.085 174.221 176.300 0.010 0.000 0.998 275 R CA -0.760 55.325 56.100 -0.026 0.000 1.081 275 R CB -0.205 30.084 30.300 -0.019 0.000 0.940 275 R HN 0.043 nan 8.270 nan 0.000 0.413 276 P HA -0.114 nan 4.420 nan 0.000 0.271 276 P C -0.764 176.591 177.300 0.092 0.000 1.233 276 P CA 0.019 63.150 63.100 0.052 0.000 0.789 276 P CB 0.456 32.180 31.700 0.039 0.000 0.951 277 D N -0.162 120.314 120.400 0.125 0.000 2.723 277 D HA -0.245 4.395 4.640 0.000 0.000 0.236 277 D C 0.332 176.832 176.300 0.333 0.000 1.138 277 D CA 0.766 54.876 54.000 0.182 0.000 0.676 277 D CB -1.894 38.993 40.800 0.145 0.000 1.069 277 D HN 0.560 nan 8.370 nan 0.000 0.430 278 F N -0.868 119.149 119.950 0.112 0.000 2.973 278 F HA -0.350 4.177 4.527 0.000 0.000 0.299 278 F C 1.345 177.307 175.800 0.271 0.000 0.737 278 F CA 1.701 59.798 58.000 0.161 0.000 1.151 278 F CB -0.631 38.444 39.000 0.125 0.000 1.440 278 F HN 0.122 nan 8.300 nan 0.000 0.367 279 E N 0.063 120.333 120.200 0.116 0.000 2.110 279 E HA -0.101 4.249 4.350 0.000 0.000 0.193 279 E C 2.467 178.966 176.600 -0.169 0.000 0.988 279 E CA 1.135 57.454 56.400 -0.134 0.000 0.804 279 E CB -0.768 28.883 29.700 -0.081 0.000 0.745 279 E HN 0.641 nan 8.360 nan 0.000 0.458 280 G N 1.295 110.056 108.800 -0.064 0.000 2.499 280 G HA2 -0.253 3.707 3.960 0.000 0.000 0.221 280 G HA3 -0.253 3.707 3.960 0.000 0.000 0.221 280 G C 1.693 176.504 174.900 -0.149 0.000 1.109 280 G CA 1.089 46.188 45.100 -0.001 0.000 0.749 280 G HN 0.372 nan 8.290 nan 0.000 0.568 281 A N 0.858 123.413 122.820 -0.442 0.000 1.978 281 A HA -0.042 4.278 4.320 0.000 0.000 0.220 281 A C 2.280 179.647 177.584 -0.360 0.000 1.170 281 A CA 1.875 53.573 52.037 -0.564 0.000 0.636 281 A CB -0.331 17.888 19.000 -1.300 0.000 0.810 281 A HN 0.417 nan 8.150 nan 0.000 0.448 282 K N -1.469 118.616 120.400 -0.524 0.000 2.152 282 K HA -0.156 4.164 4.320 0.000 0.000 0.206 282 K C 0.668 176.889 176.600 -0.631 0.000 1.048 282 K CA 1.537 57.340 56.287 -0.805 0.000 0.933 282 K CB -0.281 31.315 32.500 -1.507 0.000 0.721 282 K HN 0.704 nan 8.250 nan 0.000 0.447 283 Y N 0.032 120.243 120.300 -0.149 0.000 2.495 283 Y HA 0.093 4.643 4.550 0.000 0.000 0.293 283 Y C 0.241 175.828 175.900 -0.521 0.000 1.186 283 Y CA -0.380 57.616 58.100 -0.173 0.000 1.266 283 Y CB 0.317 38.677 38.460 -0.167 0.000 1.101 283 Y HN -0.285 nan 8.280 nan 0.000 0.517 284 V N 3.921 123.687 119.914 -0.247 0.000 2.276 284 V HA 0.100 4.220 4.120 0.000 0.000 0.249 284 V C -0.387 175.622 176.094 -0.143 0.000 1.160 284 V CA -0.322 61.792 62.300 -0.309 0.000 1.042 284 V CB -1.694 29.924 31.823 -0.342 0.000 1.224 284 V HN 0.205 nan 8.190 nan 0.000 0.496 285 F N 1.394 121.459 119.950 0.192 0.000 2.640 285 F HA 0.907 5.434 4.527 0.000 0.000 0.324 285 F C -0.115 175.967 175.800 0.470 0.000 1.077 285 F CA -1.268 56.890 58.000 0.263 0.000 0.965 285 F CB 1.507 40.598 39.000 0.151 0.000 1.351 285 F HN -0.010 nan 8.300 nan 0.000 0.487 286 T N 1.561 116.567 114.554 0.752 0.000 2.861 286 T HA 0.534 4.884 4.350 0.000 0.000 0.287 286 T C -2.791 172.114 174.700 0.343 0.000 1.003 286 T CA -1.264 61.189 62.100 0.588 0.000 0.977 286 T CB 2.122 71.369 68.868 0.631 0.000 0.996 286 T HN 0.308 nan 8.240 nan 0.000 0.448 287 P HA 0.248 nan 4.420 nan 0.000 0.271 287 P C -2.555 174.951 177.300 0.344 0.000 1.244 287 P CA -1.173 61.969 63.100 0.070 0.000 0.793 287 P CB -0.277 31.312 31.700 -0.185 0.000 0.984 288 P HA 0.079 nan 4.420 nan 0.000 0.269 288 P C -0.721 176.771 177.300 0.319 0.000 1.215 288 P CA 0.066 63.245 63.100 0.131 0.000 0.780 288 P CB 0.169 31.818 31.700 -0.086 0.000 0.898 289 A N 2.903 125.877 122.820 0.257 0.000 2.511 289 A HA 0.139 4.459 4.320 0.000 0.000 0.242 289 A C 0.885 178.606 177.584 0.228 0.000 1.069 289 A CA 0.223 52.511 52.037 0.419 0.000 0.763 289 A CB -0.096 19.065 19.000 0.269 0.000 1.001 289 A HN 0.374 nan 8.150 nan 0.000 0.498 290 R N 1.079 121.729 120.500 0.250 0.000 1.734 290 R HA 0.746 5.086 4.340 0.000 0.000 0.117 290 R C 0.473 176.783 176.300 0.018 0.000 1.243 290 R CA 0.331 56.492 56.100 0.100 0.000 1.776 290 R CB -0.727 29.622 30.300 0.083 0.000 1.324 290 R HN 0.866 nan 8.270 nan 0.000 0.640 291 A N 0.089 122.869 122.820 -0.066 0.000 2.387 291 A HA 0.436 4.756 4.320 0.000 0.000 0.303 291 A C 0.582 177.927 177.584 -0.398 0.000 1.145 291 A CA -0.525 51.415 52.037 -0.161 0.000 0.801 291 A CB 1.377 20.320 19.000 -0.095 0.000 1.342 291 A HN 0.415 nan 8.150 nan 0.000 0.440 292 K N 0.064 120.224 120.400 -0.400 0.000 2.103 292 K HA -0.206 4.114 4.320 0.000 0.000 0.207 292 K C 1.696 178.175 176.600 -0.201 0.000 1.048 292 K CA 2.103 58.112 56.287 -0.462 0.000 0.930 292 K CB -0.219 32.200 32.500 -0.136 0.000 0.716 292 K HN 0.718 nan 8.250 nan 0.000 0.444 293 K N 0.997 121.333 120.400 -0.108 0.000 2.209 293 K HA -0.123 4.197 4.320 0.000 0.000 0.204 293 K C 1.241 177.843 176.600 0.003 0.000 1.048 293 K CA 1.802 58.074 56.287 -0.026 0.000 0.940 293 K CB -0.048 32.440 32.500 -0.020 0.000 0.729 293 K HN 0.071 nan 8.250 nan 0.000 0.451 294 D N 0.694 121.073 120.400 -0.034 0.000 2.183 294 D HA -0.089 4.551 4.640 0.000 0.000 0.203 294 D C 1.677 178.060 176.300 0.139 0.000 0.969 294 D CA 1.007 55.027 54.000 0.034 0.000 0.842 294 D CB -0.171 40.643 40.800 0.024 0.000 0.957 294 D HN 0.535 nan 8.370 nan 0.000 0.484 295 H N 0.927 120.044 119.070 0.079 0.000 2.321 295 H HA -0.091 4.465 4.556 0.000 0.000 0.300 295 H C 1.586 177.039 175.328 0.209 0.000 1.087 295 H CA 0.810 56.921 56.048 0.104 0.000 1.319 295 H CB 0.317 30.172 29.762 0.154 0.000 1.379 295 H HN 0.057 nan 8.280 nan 0.000 0.501 296 D N 0.488 121.070 120.400 0.305 0.000 2.097 296 D HA -0.124 4.516 4.640 0.000 0.000 0.195 296 D C 2.381 178.799 176.300 0.198 0.000 0.989 296 D CA 0.682 54.829 54.000 0.246 0.000 0.827 296 D CB -0.490 40.392 40.800 0.136 0.000 0.966 296 D HN 0.142 nan 8.370 nan 0.000 0.456 297 V N 1.404 121.399 119.914 0.135 0.000 2.282 297 V HA -0.249 3.871 4.120 0.000 0.000 0.249 297 V C 2.699 178.862 176.094 0.115 0.000 1.057 297 V CA 1.357 63.714 62.300 0.094 0.000 1.032 297 V CB -0.534 31.326 31.823 0.063 0.000 0.645 297 V HN 0.179 nan 8.190 nan 0.000 0.447 298 L N -2.041 119.263 121.223 0.135 0.000 2.017 298 L HA -0.195 4.145 4.340 0.000 0.000 0.208 298 L C 2.426 179.379 176.870 0.138 0.000 1.073 298 L CA 2.065 56.996 54.840 0.152 0.000 0.745 298 L CB -0.582 41.486 42.059 0.015 0.000 0.894 298 L HN 0.370 nan 8.230 nan 0.000 0.432 299 W N 0.476 121.828 121.300 0.086 0.000 2.338 299 W HA -0.195 4.465 4.660 0.000 0.000 0.304 299 W C 2.617 179.156 176.519 0.033 0.000 1.212 299 W CA 0.654 58.027 57.345 0.046 0.000 1.264 299 W CB -0.319 29.143 29.460 0.004 0.000 1.142 299 W HN 0.190 nan 8.180 nan 0.000 0.512 300 N N 0.210 119.062 118.700 0.253 0.000 2.120 300 N HA -0.146 4.594 4.740 0.000 0.000 0.188 300 N C 1.727 177.274 175.510 0.061 0.000 1.024 300 N CA 1.837 54.963 53.050 0.126 0.000 0.852 300 N CB -1.083 37.450 38.487 0.076 0.000 1.003 300 N HN 0.129 nan 8.380 nan 0.000 0.424 301 A N 1.102 123.936 122.820 0.023 0.000 1.933 301 A HA -0.088 4.232 4.320 0.000 0.000 0.218 301 A C 2.125 179.653 177.584 -0.094 0.000 1.175 301 A CA 0.923 52.880 52.037 -0.134 0.000 0.628 301 A CB -0.510 18.295 19.000 -0.325 0.000 0.814 301 A HN 0.101 nan 8.150 nan 0.000 0.444 302 L N -0.262 121.012 121.223 0.085 0.000 1.994 302 L HA -0.114 4.226 4.340 0.000 0.000 0.208 302 L C 2.522 179.453 176.870 0.102 0.000 1.071 302 L CA 2.188 57.117 54.840 0.148 0.000 0.745 302 L CB -1.230 40.963 42.059 0.224 0.000 0.892 302 L HN 0.507 nan 8.230 nan 0.000 0.431 303 R N -0.402 120.174 120.500 0.126 0.000 2.159 303 R HA -0.150 4.190 4.340 0.000 0.000 0.237 303 R C 1.479 177.796 176.300 0.027 0.000 1.131 303 R CA 1.278 57.427 56.100 0.081 0.000 0.982 303 R CB -0.041 30.305 30.300 0.078 0.000 0.868 303 R HN 0.456 nan 8.270 nan 0.000 0.453 304 N N -0.429 118.270 118.700 -0.001 0.000 2.398 304 N HA 0.011 4.751 4.740 0.000 0.000 0.188 304 N C 0.473 175.951 175.510 -0.053 0.000 1.122 304 N CA 0.999 54.029 53.050 -0.034 0.000 0.866 304 N CB 1.004 39.458 38.487 -0.055 0.000 0.970 304 N HN 0.455 nan 8.380 nan 0.000 0.462 305 G N 0.580 109.354 108.800 -0.043 0.000 2.176 305 G HA2 -0.265 3.695 3.960 0.000 0.000 0.252 305 G HA3 -0.265 3.695 3.960 0.000 0.000 0.252 305 G C 0.995 175.836 174.900 -0.098 0.000 1.024 305 G CA 0.463 45.534 45.100 -0.048 0.000 0.755 305 G HN 0.206 nan 8.290 nan 0.000 0.507 306 V N -0.554 119.244 119.914 -0.193 0.000 2.283 306 V HA 0.149 4.269 4.120 0.000 0.000 0.243 306 V C 1.680 177.598 176.094 -0.294 0.000 1.039 306 V CA 1.593 63.695 62.300 -0.330 0.000 1.016 306 V CB -0.511 30.956 31.823 -0.593 0.000 0.650 306 V HN 0.315 nan 8.190 nan 0.000 0.449 307 F N 0.661 120.570 119.950 -0.069 0.000 2.382 307 F HA 0.298 4.825 4.527 0.000 0.000 0.331 307 F C 1.528 177.292 175.800 -0.059 0.000 1.121 307 F CA -0.809 57.141 58.000 -0.084 0.000 1.183 307 F CB 0.231 39.178 39.000 -0.087 0.000 1.207 307 F HN -0.009 nan 8.300 nan 0.000 0.555 308 E N -0.136 120.173 120.200 0.182 0.000 2.371 308 E HA 0.028 4.378 4.350 0.000 0.000 0.194 308 E C 0.750 177.431 176.600 0.136 0.000 1.012 308 E CA 0.580 57.056 56.400 0.127 0.000 0.860 308 E CB 0.227 30.030 29.700 0.172 0.000 0.811 308 E HN 0.646 nan 8.360 nan 0.000 0.502 309 T N -1.475 113.159 114.554 0.134 0.000 2.652 309 T HA 0.241 4.591 4.350 0.000 0.000 0.303 309 T C -1.949 172.755 174.700 0.006 0.000 1.738 309 T CA -0.610 61.539 62.100 0.081 0.000 0.969 309 T CB 0.985 69.940 68.868 0.144 0.000 1.778 309 T HN -0.249 nan 8.240 nan 0.000 0.494 310 V N 3.514 123.414 119.914 -0.024 0.000 2.340 310 V HA 0.556 4.676 4.120 0.000 0.000 0.277 310 V C 0.540 176.623 176.094 -0.017 0.000 1.017 310 V CA -0.404 61.851 62.300 -0.075 0.000 0.820 310 V CB 0.689 32.451 31.823 -0.102 0.000 1.028 310 V HN 0.999 nan 8.190 nan 0.000 0.436 311 S N 3.078 118.794 115.700 0.027 0.000 2.694 311 S HA 0.484 4.954 4.470 0.000 0.000 0.278 311 S C 1.168 175.798 174.600 0.050 0.000 1.152 311 S CA 0.122 58.366 58.200 0.073 0.000 1.010 311 S CB 1.674 64.984 63.200 0.185 0.000 1.104 311 S HN 0.786 nan 8.310 nan 0.000 0.547 312 S N -1.115 114.623 115.700 0.063 0.000 2.527 312 S HA 0.145 4.615 4.470 0.000 0.000 0.227 312 S C 0.298 174.926 174.600 0.048 0.000 1.059 312 S CA 0.729 58.978 58.200 0.081 0.000 0.919 312 S CB -0.733 62.525 63.200 0.096 0.000 0.805 312 S HN 0.879 nan 8.310 nan 0.000 0.500 313 D N 1.420 121.762 120.400 -0.098 0.000 2.699 313 D HA -0.235 4.405 4.640 0.000 0.000 0.239 313 D C -0.276 176.073 176.300 0.081 0.000 1.136 313 D CA 0.645 54.536 54.000 -0.182 0.000 0.668 313 D CB -2.432 38.232 40.800 -0.228 0.000 1.060 313 D HN 0.817 nan 8.370 nan 0.000 0.429 314 H N -0.082 118.995 119.070 0.011 0.000 3.046 314 H HA 0.383 4.939 4.556 0.000 0.000 0.303 314 H C -0.234 175.106 175.328 0.020 0.000 1.002 314 H CA 0.657 56.692 56.048 -0.021 0.000 1.460 314 H CB 0.216 29.950 29.762 -0.047 0.000 1.493 314 H HN 0.259 nan 8.280 nan 0.000 0.559 315 C N 3.184 122.127 119.300 -0.595 0.000 2.971 315 C HA 0.567 5.027 4.460 0.000 0.000 0.310 315 C C -0.675 173.820 174.990 -0.825 0.000 1.285 315 C CA -0.690 57.992 59.018 -0.560 0.000 1.593 315 C CB 1.681 29.250 27.740 -0.285 0.000 2.076 315 C HN 0.958 nan 8.230 nan 0.000 0.472 316 S N -0.053 115.105 115.700 -0.902 0.000 2.389 316 S HA 0.436 4.906 4.470 0.000 0.000 0.201 316 S C -1.489 172.741 174.600 -0.617 0.000 1.422 316 S CA -0.407 57.409 58.200 -0.641 0.000 1.216 316 S CB -0.216 62.732 63.200 -0.420 0.000 1.130 316 S HN 0.786 nan 8.310 nan 0.000 0.465 317 W N 3.051 124.360 121.300 0.014 0.000 2.338 317 W HA 0.492 5.152 4.660 0.000 0.000 0.315 317 W C -0.103 176.644 176.519 0.381 0.000 1.005 317 W CA -1.174 56.252 57.345 0.137 0.000 1.380 317 W CB 0.814 30.325 29.460 0.085 0.000 1.235 317 W HN 0.389 nan 8.180 nan 0.000 0.409 318 L N 3.715 125.421 121.223 0.805 0.000 2.653 318 L HA -0.208 4.132 4.340 0.000 0.000 0.288 318 L C 1.670 178.800 176.870 0.432 0.000 1.243 318 L CA 0.002 55.120 54.840 0.463 0.000 0.906 318 L CB 0.103 42.264 42.059 0.170 0.000 1.154 318 L HN 0.546 nan 8.230 nan 0.000 0.498 319 F N 3.303 123.423 119.950 0.284 0.000 2.134 319 F HA -0.186 4.341 4.527 0.000 0.000 0.299 319 F C 2.198 178.057 175.800 0.098 0.000 1.097 319 F CA 1.859 59.910 58.000 0.086 0.000 1.264 319 F CB -0.114 38.818 39.000 -0.114 0.000 1.001 319 F HN 0.515 nan 8.300 nan 0.000 0.479 320 K N -0.419 119.963 120.400 -0.029 0.000 2.020 320 K HA 0.067 4.387 4.320 0.000 0.000 0.206 320 K C 2.435 178.945 176.600 -0.150 0.000 1.038 320 K CA 1.024 57.211 56.287 -0.166 0.000 0.947 320 K CB -0.972 31.496 32.500 -0.053 0.000 0.744 320 K HN 0.275 nan 8.250 nan 0.000 0.442 321 G N 0.597 109.299 108.800 -0.163 0.000 2.446 321 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 321 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 321 G C 1.263 175.941 174.900 -0.370 0.000 1.168 321 G CA 1.122 46.024 45.100 -0.331 0.000 0.771 321 G HN 0.371 nan 8.290 nan 0.000 0.551 322 H N -0.173 118.963 119.070 0.111 0.000 2.422 322 H HA 0.182 4.738 4.556 0.000 0.000 0.303 322 H C 2.444 177.794 175.328 0.037 0.000 1.033 322 H CA 0.605 56.712 56.048 0.098 0.000 1.335 322 H CB -0.085 29.832 29.762 0.259 0.000 1.458 322 H HN 0.130 nan 8.280 nan 0.000 0.556 323 K N 1.331 121.855 120.400 0.207 0.000 2.152 323 K HA -0.126 4.194 4.320 0.000 0.000 0.206 323 K C 1.493 178.223 176.600 0.217 0.000 1.048 323 K CA 0.617 57.004 56.287 0.167 0.000 0.933 323 K CB -0.280 32.323 32.500 0.173 0.000 0.721 323 K HN 0.324 nan 8.250 nan 0.000 0.447 324 D N 1.292 121.729 120.400 0.062 0.000 2.149 324 D HA -0.181 4.459 4.640 0.000 0.000 0.194 324 D C 0.875 177.114 176.300 -0.101 0.000 1.001 324 D CA 0.925 54.877 54.000 -0.081 0.000 0.849 324 D CB -0.053 40.650 40.800 -0.162 0.000 0.939 324 D HN 0.386 nan 8.370 nan 0.000 0.449 325 R N -0.178 120.295 120.500 -0.044 0.000 4.559 325 R HA 0.264 4.604 4.340 0.000 0.000 0.177 325 R C 0.711 176.980 176.300 -0.051 0.000 1.875 325 R CA 0.459 56.522 56.100 -0.062 0.000 1.509 325 R CB -0.454 29.820 30.300 -0.042 0.000 1.395 325 R HN 0.030 nan 8.270 nan 0.000 0.830 326 G N 1.400 110.173 108.800 -0.045 0.000 4.660 326 G HA2 -0.056 3.904 3.960 0.000 0.000 0.217 326 G HA3 -0.056 3.904 3.960 0.000 0.000 0.217 326 G C 0.709 175.626 174.900 0.030 0.000 0.646 326 G CA -0.664 44.456 45.100 0.033 0.000 0.852 326 G HN 0.351 nan 8.290 nan 0.000 0.640 327 R N 0.544 120.837 120.500 -0.344 0.000 2.341 327 R HA 0.051 4.391 4.340 0.000 0.000 0.213 327 R C 0.751 176.920 176.300 -0.217 0.000 1.082 327 R CA 0.855 56.546 56.100 -0.681 0.000 1.017 327 R CB 0.076 29.864 30.300 -0.854 0.000 0.860 327 R HN 0.199 nan 8.270 nan 0.000 0.473 328 N N -0.122 118.515 118.700 -0.105 0.000 2.143 328 N HA 0.013 4.753 4.740 0.000 0.000 0.229 328 N C -0.986 174.516 175.510 -0.015 0.000 1.294 328 N CA 0.117 53.140 53.050 -0.045 0.000 0.883 328 N CB 1.259 39.703 38.487 -0.073 0.000 1.148 328 N HN 0.011 nan 8.380 nan 0.000 0.511 329 D N 0.212 120.611 120.400 -0.002 0.000 2.296 329 D HA 0.008 4.649 4.640 0.000 0.000 0.224 329 D C 0.719 176.966 176.300 -0.089 0.000 1.324 329 D CA -0.556 53.392 54.000 -0.087 0.000 0.940 329 D CB -0.119 40.579 40.800 -0.170 0.000 1.492 329 D HN -0.060 nan 8.370 nan 0.000 0.531 330 F N 2.813 122.816 119.950 0.088 0.000 2.225 330 F HA -0.117 4.410 4.527 0.000 0.000 0.302 330 F C 1.720 177.548 175.800 0.047 0.000 1.068 330 F CA 0.933 58.987 58.000 0.091 0.000 1.327 330 F CB -0.479 38.599 39.000 0.131 0.000 1.043 330 F HN 0.168 nan 8.300 nan 0.000 0.506 331 R N 0.868 120.942 120.500 -0.711 0.000 2.115 331 R HA 0.029 4.369 4.340 0.000 0.000 0.230 331 R C 2.394 178.558 176.300 -0.227 0.000 1.111 331 R CA 1.021 56.872 56.100 -0.415 0.000 0.976 331 R CB -0.625 29.355 30.300 -0.533 0.000 0.870 331 R HN 0.481 nan 8.270 nan 0.000 0.445 332 A N 1.011 123.695 122.820 -0.226 0.000 2.169 332 A HA 0.084 4.404 4.320 0.000 0.000 0.212 332 A C 0.947 178.424 177.584 -0.179 0.000 1.153 332 A CA 0.068 51.973 52.037 -0.221 0.000 0.756 332 A CB -0.093 18.791 19.000 -0.194 0.000 0.813 332 A HN 0.104 nan 8.150 nan 0.000 0.471 333 I N 2.878 123.387 120.570 -0.102 0.000 2.581 333 I HA 0.087 4.257 4.170 0.000 0.000 0.285 333 I C -1.997 173.994 176.117 -0.209 0.000 1.129 333 I CA -1.627 59.620 61.300 -0.089 0.000 1.397 333 I CB 0.654 38.640 38.000 -0.024 0.000 1.399 333 I HN 0.136 nan 8.210 nan 0.000 0.537 334 P HA 0.001 nan 4.420 nan 0.000 0.267 334 P C -0.842 176.229 177.300 -0.383 0.000 1.209 334 P CA 0.123 62.851 63.100 -0.619 0.000 0.763 334 P CB 0.278 31.202 31.700 -1.294 0.000 0.816 335 N N 1.634 120.225 118.700 -0.182 0.000 2.513 335 N HA 0.437 5.177 4.740 0.000 0.000 0.268 335 N C 0.461 176.194 175.510 0.372 0.000 1.180 335 N CA 0.175 53.278 53.050 0.088 0.000 0.948 335 N CB 0.418 39.025 38.487 0.199 0.000 1.083 335 N HN 0.658 nan 8.380 nan 0.000 0.455 336 G N -0.207 108.839 108.800 0.410 0.000 2.348 336 G HA2 0.369 4.329 3.960 0.000 0.000 0.606 336 G HA3 0.369 4.329 3.960 0.000 0.000 0.606 336 G C -1.858 173.209 174.900 0.279 0.000 1.466 336 G CA -0.482 44.854 45.100 0.394 0.000 0.950 336 G HN 0.733 nan 8.290 nan 0.000 0.657 337 A N 2.203 125.047 122.820 0.040 0.000 2.539 337 A HA 1.013 5.333 4.320 0.000 0.000 0.296 337 A C -2.884 174.501 177.584 -0.332 0.000 1.073 337 A CA -1.319 50.655 52.037 -0.106 0.000 0.700 337 A CB 2.649 21.593 19.000 -0.092 0.000 1.296 337 A HN 0.822 nan 8.150 nan 0.000 0.405 338 P HA 0.518 nan 4.420 nan 0.000 0.279 338 P C 0.383 177.655 177.300 -0.047 0.000 1.252 338 P CA 0.316 63.197 63.100 -0.366 0.000 0.811 338 P CB 1.680 33.161 31.700 -0.366 0.000 1.035 339 G N -0.111 108.889 108.800 0.333 0.000 4.589 339 G HA2 -0.103 3.857 3.960 0.000 0.000 0.218 339 G HA3 -0.103 3.857 3.960 0.000 0.000 0.218 339 G C 0.727 175.719 174.900 0.153 0.000 0.678 339 G CA 0.200 45.452 45.100 0.253 0.000 0.859 339 G HN 0.400 nan 8.290 nan 0.000 0.650 340 V N 0.603 120.541 119.914 0.040 0.000 2.469 340 V HA -0.090 4.030 4.120 0.000 0.000 0.251 340 V C 2.263 178.294 176.094 -0.105 0.000 1.064 340 V CA 3.161 65.356 62.300 -0.176 0.000 1.066 340 V CB 0.409 31.899 31.823 -0.555 0.000 0.667 340 V HN 0.556 nan 8.190 nan 0.000 0.461 341 E N -0.654 119.499 120.200 -0.078 0.000 2.086 341 E HA -0.184 4.166 4.350 0.000 0.000 0.190 341 E C 2.013 178.628 176.600 0.025 0.000 0.975 341 E CA 1.085 57.474 56.400 -0.020 0.000 0.813 341 E CB 0.052 29.757 29.700 0.008 0.000 0.768 341 E HN 0.720 nan 8.360 nan 0.000 0.457 342 E N 0.387 120.603 120.200 0.027 0.000 2.358 342 E HA -0.084 4.266 4.350 0.000 0.000 0.195 342 E C 1.723 178.285 176.600 -0.064 0.000 1.010 342 E CA 0.165 56.548 56.400 -0.028 0.000 0.856 342 E CB -0.072 29.580 29.700 -0.080 0.000 0.795 342 E HN 0.128 nan 8.360 nan 0.000 0.504 343 R N 0.904 121.396 120.500 -0.015 0.000 2.168 343 R HA -0.246 4.094 4.340 0.000 0.000 0.242 343 R C 1.945 178.304 176.300 0.098 0.000 1.123 343 R CA 1.867 57.973 56.100 0.010 0.000 0.928 343 R CB -0.521 29.796 30.300 0.029 0.000 0.873 343 R HN 0.212 nan 8.270 nan 0.000 0.434 344 L N 0.038 121.374 121.223 0.188 0.000 1.989 344 L HA -0.269 4.071 4.340 0.000 0.000 0.211 344 L C 2.794 179.998 176.870 0.557 0.000 1.071 344 L CA 1.931 56.997 54.840 0.376 0.000 0.749 344 L CB -0.617 41.733 42.059 0.484 0.000 0.890 344 L HN 0.459 nan 8.230 nan 0.000 0.431 345 M N -1.233 118.687 119.600 0.533 0.000 2.082 345 M HA -0.272 4.208 4.480 0.000 0.000 0.258 345 M C 2.437 178.933 176.300 0.326 0.000 1.069 345 M CA 1.738 57.340 55.300 0.505 0.000 1.102 345 M CB -0.308 32.436 32.600 0.240 0.000 1.336 345 M HN 0.246 nan 8.290 nan 0.000 0.404 346 M N -0.459 119.199 119.600 0.097 0.000 2.086 346 M HA -0.140 4.340 4.480 0.000 0.000 0.261 346 M C 2.254 178.736 176.300 0.304 0.000 1.067 346 M CA 1.475 56.749 55.300 -0.043 0.000 1.116 346 M CB -1.219 31.101 32.600 -0.467 0.000 1.348 346 M HN 0.154 nan 8.290 nan 0.000 0.407 347 V N -0.844 119.285 119.914 0.357 0.000 2.427 347 V HA -0.273 3.847 4.120 0.000 0.000 0.248 347 V C 2.257 178.664 176.094 0.520 0.000 1.051 347 V CA 1.509 64.103 62.300 0.490 0.000 1.048 347 V CB -1.056 30.983 31.823 0.360 0.000 0.666 347 V HN 0.358 nan 8.190 nan 0.000 0.456 348 Y N 1.165 121.635 120.300 0.283 0.000 2.274 348 Y HA -0.227 4.323 4.550 0.000 0.000 0.290 348 Y C 2.577 178.451 175.900 -0.043 0.000 1.145 348 Y CA 1.447 59.401 58.100 -0.244 0.000 1.203 348 Y CB -0.105 38.044 38.460 -0.519 0.000 0.984 348 Y HN 0.256 nan 8.280 nan 0.000 0.533 349 Q N -0.349 119.529 119.800 0.130 0.000 2.291 349 Q HA -0.105 4.235 4.340 0.000 0.000 0.206 349 Q C 2.441 178.382 176.000 -0.098 0.000 0.976 349 Q CA 1.164 57.002 55.803 0.058 0.000 0.875 349 Q CB -0.973 27.895 28.738 0.216 0.000 0.927 349 Q HN 0.648 nan 8.270 nan 0.000 0.450 350 G N 0.703 109.457 108.800 -0.078 0.000 2.443 350 G HA2 -0.136 3.824 3.960 0.000 0.000 0.219 350 G HA3 -0.136 3.824 3.960 0.000 0.000 0.219 350 G C 1.527 176.217 174.900 -0.351 0.000 1.131 350 G CA 0.950 45.807 45.100 -0.405 0.000 0.775 350 G HN 0.390 nan 8.290 nan 0.000 0.547 351 V N -0.501 119.190 119.914 -0.371 0.000 2.591 351 V HA 0.005 4.125 4.120 0.000 0.000 0.249 351 V C 1.929 177.811 176.094 -0.353 0.000 1.053 351 V CA 2.074 64.142 62.300 -0.386 0.000 1.068 351 V CB -0.693 30.790 31.823 -0.567 0.000 0.689 351 V HN 0.393 nan 8.190 nan 0.000 0.462 352 N N 0.549 119.017 118.700 -0.387 0.000 2.223 352 N HA -0.112 4.628 4.740 0.000 0.000 0.185 352 N C 1.250 176.667 175.510 -0.155 0.000 1.016 352 N CA 1.554 54.474 53.050 -0.216 0.000 0.863 352 N CB -0.083 38.326 38.487 -0.131 0.000 0.983 352 N HN 0.675 nan 8.380 nan 0.000 0.429 353 E N -0.344 119.737 120.200 -0.198 0.000 2.437 353 E HA 0.147 4.497 4.350 0.000 0.000 0.195 353 E C 0.774 177.255 176.600 -0.199 0.000 1.029 353 E CA -0.163 56.127 56.400 -0.184 0.000 0.948 353 E CB 0.584 30.156 29.700 -0.214 0.000 1.082 353 E HN 0.358 nan 8.360 nan 0.000 0.456 354 G N 2.112 110.803 108.800 -0.182 0.000 2.196 354 G HA2 -0.387 3.573 3.960 0.000 0.000 0.268 354 G HA3 -0.387 3.573 3.960 0.000 0.000 0.268 354 G C 1.266 176.063 174.900 -0.171 0.000 0.975 354 G CA 0.634 45.646 45.100 -0.147 0.000 0.648 354 G HN 0.225 nan 8.290 nan 0.000 0.538 355 R N -0.863 119.464 120.500 -0.288 0.000 2.081 355 R HA 0.134 4.474 4.340 0.000 0.000 0.235 355 R C 1.008 177.226 176.300 -0.136 0.000 1.131 355 R CA 1.456 57.351 56.100 -0.343 0.000 0.960 355 R CB -0.168 29.590 30.300 -0.903 0.000 0.856 355 R HN 0.570 nan 8.270 nan 0.000 0.436 356 I N -0.809 119.691 120.570 -0.116 0.000 2.865 356 I HA 0.078 4.248 4.170 0.000 0.000 0.302 356 I C -0.283 175.818 176.117 -0.026 0.000 1.140 356 I CA -0.717 60.596 61.300 0.022 0.000 1.021 356 I CB 2.082 40.196 38.000 0.190 0.000 1.233 356 I HN 0.026 nan 8.210 nan 0.000 0.427 357 S N 4.942 120.645 115.700 0.004 0.000 2.645 357 S HA 0.236 4.706 4.470 0.000 0.000 0.266 357 S C 0.995 175.588 174.600 -0.012 0.000 1.258 357 S CA -0.289 57.901 58.200 -0.016 0.000 0.990 357 S CB 0.911 64.111 63.200 0.000 0.000 0.967 357 S HN 0.734 nan 8.310 nan 0.000 0.556 358 L N 1.514 122.716 121.223 -0.034 0.000 2.083 358 L HA 0.014 4.354 4.340 0.000 0.000 0.209 358 L C 2.576 179.471 176.870 0.042 0.000 1.083 358 L CA 2.244 57.063 54.840 -0.034 0.000 0.752 358 L CB -1.283 40.744 42.059 -0.053 0.000 0.899 358 L HN 0.967 nan 8.230 nan 0.000 0.433 359 T N -1.228 113.346 114.554 0.034 0.000 2.904 359 T HA -0.145 4.205 4.350 0.000 0.000 0.267 359 T C 1.807 176.526 174.700 0.032 0.000 1.059 359 T CA 1.361 63.486 62.100 0.041 0.000 1.137 359 T CB -0.006 68.880 68.868 0.031 0.000 0.879 359 T HN 0.499 nan 8.240 nan 0.000 0.467 360 Q N -0.455 119.369 119.800 0.039 0.000 2.172 360 Q HA -0.014 4.326 4.340 0.000 0.000 0.200 360 Q C 1.909 177.929 176.000 0.033 0.000 0.964 360 Q CA 0.958 56.781 55.803 0.034 0.000 0.855 360 Q CB -0.242 28.528 28.738 0.053 0.000 0.918 360 Q HN 0.560 nan 8.270 nan 0.000 0.444 361 F N 1.052 120.938 119.950 -0.106 0.000 2.065 361 F HA -0.284 4.243 4.527 0.000 0.000 0.298 361 F C 1.909 177.576 175.800 -0.223 0.000 1.112 361 F CA 1.446 59.347 58.000 -0.164 0.000 1.212 361 F CB -0.420 38.425 39.000 -0.257 0.000 0.975 361 F HN -0.197 nan 8.300 nan 0.000 0.476 362 V N 0.879 120.601 119.914 -0.320 0.000 2.343 362 V HA -0.304 3.816 4.120 0.000 0.000 0.247 362 V C 2.443 178.385 176.094 -0.253 0.000 1.051 362 V CA 2.187 64.250 62.300 -0.395 0.000 1.036 362 V CB -0.915 30.820 31.823 -0.147 0.000 0.654 362 V HN 0.527 nan 8.190 nan 0.000 0.451 363 E N 0.331 120.448 120.200 -0.138 0.000 2.049 363 E HA -0.249 4.101 4.350 0.000 0.000 0.198 363 E C 2.205 178.742 176.600 -0.105 0.000 1.007 363 E CA 1.866 58.213 56.400 -0.089 0.000 0.809 363 E CB -0.178 29.493 29.700 -0.049 0.000 0.749 363 E HN 0.585 nan 8.360 nan 0.000 0.450 364 L N 0.264 121.413 121.223 -0.124 0.000 2.072 364 L HA -0.109 4.231 4.340 0.000 0.000 0.205 364 L C 2.609 179.381 176.870 -0.162 0.000 1.079 364 L CA 0.538 55.318 54.840 -0.099 0.000 0.752 364 L CB -0.212 41.811 42.059 -0.060 0.000 0.906 364 L HN 0.090 nan 8.230 nan 0.000 0.436 365 V N -0.827 118.878 119.914 -0.347 0.000 2.809 365 V HA -0.089 4.031 4.120 0.000 0.000 0.256 365 V C 1.748 177.688 176.094 -0.257 0.000 1.080 365 V CA 1.628 63.684 62.300 -0.406 0.000 1.102 365 V CB 0.270 31.540 31.823 -0.921 0.000 0.705 365 V HN 0.536 nan 8.190 nan 0.000 0.475 366 A N -2.197 120.503 122.820 -0.201 0.000 1.535 366 A HA 0.067 4.387 4.320 0.000 0.000 0.215 366 A C 1.927 179.500 177.584 -0.019 0.000 1.813 366 A CA 0.823 52.805 52.037 -0.093 0.000 1.373 366 A CB -0.188 18.753 19.000 -0.098 0.000 1.304 366 A HN 0.276 nan 8.150 nan 0.000 0.391 367 T N 0.183 114.723 114.554 -0.025 0.000 2.737 367 T HA -0.102 4.248 4.350 0.000 0.000 0.265 367 T C 2.023 176.704 174.700 -0.031 0.000 1.038 367 T CA 1.669 63.784 62.100 0.026 0.000 1.144 367 T CB -0.220 68.662 68.868 0.023 0.000 0.866 367 T HN 0.411 nan 8.240 nan 0.000 0.434 368 R N 0.866 121.335 120.500 -0.051 0.000 2.075 368 R HA -0.049 4.291 4.340 0.000 0.000 0.232 368 R C -0.768 175.529 176.300 -0.004 0.000 1.126 368 R CA 1.149 57.212 56.100 -0.061 0.000 0.963 368 R CB -0.848 29.431 30.300 -0.035 0.000 0.858 368 R HN 0.313 nan 8.270 nan 0.000 0.435 369 P HA -0.111 nan 4.420 nan 0.000 0.215 369 P C 0.835 178.260 177.300 0.209 0.000 1.157 369 P CA 1.941 65.162 63.100 0.203 0.000 0.868 369 P CB -0.070 31.735 31.700 0.176 0.000 0.788 370 A N -0.077 122.823 122.820 0.133 0.000 1.908 370 A HA -0.269 4.051 4.320 0.000 0.000 0.218 370 A C 2.118 179.781 177.584 0.132 0.000 1.181 370 A CA 2.020 54.147 52.037 0.151 0.000 0.627 370 A CB -1.171 17.939 19.000 0.183 0.000 0.818 370 A HN 0.137 nan 8.150 nan 0.000 0.445 371 K N -0.614 119.790 120.400 0.006 0.000 2.002 371 K HA -0.087 4.233 4.320 0.000 0.000 0.209 371 K C 1.953 178.492 176.600 -0.101 0.000 1.048 371 K CA 1.538 57.748 56.287 -0.128 0.000 0.930 371 K CB -0.500 31.782 32.500 -0.364 0.000 0.714 371 K HN 0.296 nan 8.250 nan 0.000 0.438 372 V N 0.814 120.632 119.914 -0.159 0.000 2.255 372 V HA -0.222 3.898 4.120 0.000 0.000 0.247 372 V C 1.585 177.398 176.094 -0.468 0.000 1.051 372 V CA 1.684 63.773 62.300 -0.352 0.000 1.018 372 V CB -0.480 31.026 31.823 -0.528 0.000 0.641 372 V HN 0.191 nan 8.190 nan 0.000 0.445 373 F N 0.965 120.892 119.950 -0.037 0.000 2.696 373 F HA 0.467 4.994 4.527 0.000 0.000 0.296 373 F C 1.606 177.380 175.800 -0.043 0.000 1.181 373 F CA 0.237 58.203 58.000 -0.057 0.000 1.411 373 F CB -0.827 38.130 39.000 -0.072 0.000 1.014 373 F HN 0.243 nan 8.300 nan 0.000 0.512 374 G N 1.145 109.985 108.800 0.067 0.000 2.371 374 G HA2 -0.322 3.638 3.960 0.000 0.000 0.299 374 G HA3 -0.322 3.638 3.960 0.000 0.000 0.299 374 G C 0.532 175.467 174.900 0.059 0.000 1.014 374 G CA 0.511 45.650 45.100 0.064 0.000 1.097 374 G HN 0.507 nan 8.290 nan 0.000 0.512 375 M N -1.288 118.366 119.600 0.090 0.000 2.327 375 M HA 0.348 4.828 4.480 0.000 0.000 0.365 375 M C 0.344 176.698 176.300 0.091 0.000 0.992 375 M CA -0.268 55.060 55.300 0.047 0.000 0.985 375 M CB 0.837 33.449 32.600 0.019 0.000 1.673 375 M HN 0.272 nan 8.290 nan 0.000 0.586 376 F N 3.692 123.630 119.950 -0.020 0.000 2.399 376 F HA 0.494 5.021 4.527 0.000 0.000 0.334 376 F C -1.735 174.053 175.800 -0.021 0.000 1.097 376 F CA -1.686 56.303 58.000 -0.018 0.000 1.076 376 F CB 1.263 40.254 39.000 -0.014 0.000 1.162 376 F HN -0.101 nan 8.300 nan 0.000 0.495 377 P HA -0.005 nan 4.420 nan 0.000 0.262 377 P C 0.744 177.790 177.300 -0.423 0.000 1.304 377 P CA 0.331 62.785 63.100 -1.077 0.000 0.859 377 P CB 0.317 31.250 31.700 -1.280 0.000 1.310 378 Q N 0.592 120.254 119.800 -0.229 0.000 2.112 378 Q HA -0.119 4.221 4.340 0.000 0.000 0.206 378 Q C 0.289 176.226 176.000 -0.105 0.000 0.987 378 Q CA 1.231 56.950 55.803 -0.139 0.000 0.858 378 Q CB 0.200 28.878 28.738 -0.100 0.000 0.905 378 Q HN 0.130 nan 8.270 nan 0.000 0.420 379 K N -2.251 118.105 120.400 -0.072 0.000 2.306 379 K HA 0.459 4.779 4.320 0.000 0.000 0.236 379 K C 0.293 176.918 176.600 0.042 0.000 1.013 379 K CA 0.119 56.395 56.287 -0.020 0.000 0.857 379 K CB 1.692 34.185 32.500 -0.012 0.000 1.214 379 K HN 0.253 nan 8.250 nan 0.000 0.449 380 G N 0.043 108.884 108.800 0.068 0.000 2.784 380 G HA2 -0.285 3.675 3.960 0.000 0.000 0.204 380 G HA3 -0.285 3.675 3.960 0.000 0.000 0.204 380 G C 0.409 175.381 174.900 0.121 0.000 1.300 380 G CA 0.393 45.575 45.100 0.138 0.000 0.863 380 G HN 0.794 nan 8.290 nan 0.000 0.541 381 T N -1.262 113.356 114.554 0.107 0.000 2.708 381 T HA 0.786 5.136 4.350 0.000 0.000 0.256 381 T C -0.108 174.627 174.700 0.058 0.000 0.946 381 T CA -0.308 61.850 62.100 0.098 0.000 1.039 381 T CB 1.878 70.826 68.868 0.132 0.000 1.557 381 T HN 0.733 nan 8.240 nan 0.000 0.576 382 I N 1.220 121.826 120.570 0.059 0.000 2.542 382 I HA 0.642 4.812 4.170 0.000 0.000 0.278 382 I C -0.371 175.762 176.117 0.027 0.000 1.069 382 I CA -0.666 60.661 61.300 0.045 0.000 1.100 382 I CB 0.933 38.975 38.000 0.071 0.000 1.204 382 I HN 0.981 nan 8.210 nan 0.000 0.470 383 A N 4.683 127.501 122.820 -0.003 0.000 2.569 383 A HA 0.774 5.094 4.320 0.000 0.000 0.290 383 A C -0.957 176.610 177.584 -0.027 0.000 1.136 383 A CA -0.565 51.464 52.037 -0.014 0.000 0.710 383 A CB 1.647 20.627 19.000 -0.033 0.000 1.303 383 A HN 0.159 nan 8.150 nan 0.000 0.413 384 V N 1.261 121.160 119.914 -0.025 0.000 2.479 384 V HA 0.462 4.582 4.120 0.000 0.000 0.281 384 V C 1.396 177.463 176.094 -0.045 0.000 1.031 384 V CA 2.017 64.300 62.300 -0.028 0.000 1.038 384 V CB 0.084 31.895 31.823 -0.020 0.000 0.981 384 V HN 2.140 nan 8.190 nan 0.000 0.478 385 G N 3.880 112.652 108.800 -0.046 0.000 2.253 385 G HA2 -0.198 3.762 3.960 0.000 0.000 0.209 385 G HA3 -0.198 3.762 3.960 0.000 0.000 0.209 385 G C 0.384 175.240 174.900 -0.073 0.000 0.997 385 G CA 0.036 45.100 45.100 -0.060 0.000 0.640 385 G HN 0.678 nan 8.290 nan 0.000 0.496 386 S N 1.477 117.134 115.700 -0.072 0.000 2.585 386 S HA 0.460 4.930 4.470 0.000 0.000 0.273 386 S C 0.052 174.622 174.600 -0.050 0.000 1.339 386 S CA -0.346 57.809 58.200 -0.075 0.000 1.028 386 S CB 0.994 64.158 63.200 -0.060 0.000 0.906 386 S HN 0.346 nan 8.310 nan 0.000 0.528 387 D N 1.376 121.747 120.400 -0.050 0.000 2.399 387 D HA 0.286 4.926 4.640 0.000 0.000 0.241 387 D C 0.150 176.439 176.300 -0.018 0.000 1.133 387 D CA 0.043 54.022 54.000 -0.035 0.000 0.890 387 D CB 0.497 41.274 40.800 -0.039 0.000 1.201 387 D HN 0.572 nan 8.370 nan 0.000 0.432 388 A N 2.229 125.043 122.820 -0.009 0.000 3.077 388 A HA 0.112 4.432 4.320 0.000 0.000 0.255 388 A C -0.517 177.077 177.584 0.016 0.000 1.728 388 A CA -0.388 51.652 52.037 0.005 0.000 1.383 388 A CB -0.465 18.537 19.000 0.004 0.000 1.097 388 A HN 0.249 nan 8.150 nan 0.000 0.634 389 D N 1.064 121.476 120.400 0.021 0.000 2.380 389 D HA 0.546 5.186 4.640 0.000 0.000 0.230 389 D C -0.181 176.155 176.300 0.061 0.000 1.154 389 D CA 0.517 54.538 54.000 0.035 0.000 0.859 389 D CB 0.749 41.564 40.800 0.026 0.000 1.045 389 D HN 0.416 nan 8.370 nan 0.000 0.495 390 I N 1.084 121.699 120.570 0.074 0.000 2.828 390 I HA 0.443 4.613 4.170 0.000 0.000 0.302 390 I C -0.744 175.456 176.117 0.138 0.000 1.101 390 I CA -1.201 60.163 61.300 0.106 0.000 1.031 390 I CB 2.567 40.616 38.000 0.082 0.000 1.231 390 I HN -0.092 nan 8.210 nan 0.000 0.427 391 V N 5.586 125.625 119.914 0.208 0.000 2.531 391 V HA 0.404 4.524 4.120 0.000 0.000 0.301 391 V C -0.342 175.914 176.094 0.271 0.000 1.034 391 V CA -0.562 61.899 62.300 0.268 0.000 0.865 391 V CB 1.962 34.042 31.823 0.429 0.000 0.995 391 V HN 0.429 nan 8.190 nan 0.000 0.424 392 L N 4.570 125.899 121.223 0.177 0.000 2.259 392 L HA 0.394 4.734 4.340 0.000 0.000 0.288 392 L C -0.476 176.477 176.870 0.139 0.000 1.051 392 L CA -0.093 54.817 54.840 0.116 0.000 0.824 392 L CB 0.799 42.882 42.059 0.039 0.000 1.206 392 L HN 0.629 nan 8.230 nan 0.000 0.429 393 W N 4.575 125.852 121.300 -0.037 0.000 2.390 393 W HA 0.164 4.824 4.660 0.000 0.000 0.312 393 W C -0.391 176.062 176.519 -0.109 0.000 1.123 393 W CA -0.192 57.136 57.345 -0.028 0.000 1.202 393 W CB 1.776 31.280 29.460 0.072 0.000 1.251 393 W HN 0.441 nan 8.180 nan 0.000 0.511 394 D N 7.859 128.135 120.400 -0.208 0.000 2.467 394 D HA 0.149 4.789 4.640 0.000 0.000 0.220 394 D C -1.216 175.062 176.300 -0.036 0.000 1.103 394 D CA -2.158 51.759 54.000 -0.138 0.000 0.886 394 D CB 1.605 42.297 40.800 -0.180 0.000 1.025 394 D HN 0.109 nan 8.370 nan 0.000 0.514 395 P HA -0.109 nan 4.420 nan 0.000 0.222 395 P C 0.625 178.036 177.300 0.185 0.000 1.147 395 P CA 0.812 64.081 63.100 0.282 0.000 0.790 395 P CB 0.734 32.575 31.700 0.235 0.000 0.780 396 E N -0.132 120.102 120.200 0.057 0.000 2.340 396 E HA 0.152 4.502 4.350 0.000 0.000 0.194 396 E C 1.105 177.721 176.600 0.027 0.000 0.996 396 E CA -0.048 56.379 56.400 0.045 0.000 0.869 396 E CB -0.519 29.184 29.700 0.006 0.000 0.835 396 E HN 0.154 nan 8.360 nan 0.000 0.493 397 A N 1.977 124.790 122.820 -0.011 0.000 2.548 397 A HA 0.017 4.337 4.320 0.000 0.000 0.247 397 A C 0.081 177.664 177.584 -0.002 0.000 1.067 397 A CA 0.414 52.430 52.037 -0.035 0.000 0.757 397 A CB -0.084 18.855 19.000 -0.101 0.000 0.996 397 A HN -0.027 nan 8.150 nan 0.000 0.504 398 E N 1.202 121.406 120.200 0.006 0.000 2.202 398 E HA 0.692 5.042 4.350 0.000 0.000 0.272 398 E C -0.330 176.279 176.600 0.015 0.000 0.951 398 E CA -0.484 55.932 56.400 0.026 0.000 0.813 398 E CB 1.797 31.517 29.700 0.032 0.000 1.151 398 E HN 0.780 nan 8.360 nan 0.000 0.398 399 M N 1.439 121.056 119.600 0.028 0.000 2.605 399 M HA 0.299 4.779 4.480 0.000 0.000 0.281 399 M C -2.151 174.175 176.300 0.045 0.000 1.166 399 M CA -0.692 54.623 55.300 0.024 0.000 0.875 399 M CB 1.748 34.350 32.600 0.005 0.000 1.732 399 M HN 0.339 nan 8.290 nan 0.000 0.504 400 V N 4.028 123.969 119.914 0.045 0.000 2.394 400 V HA 0.433 4.553 4.120 0.000 0.000 0.282 400 V C 0.113 176.247 176.094 0.067 0.000 1.031 400 V CA -0.592 61.747 62.300 0.064 0.000 0.881 400 V CB 1.546 33.403 31.823 0.056 0.000 0.982 400 V HN 0.703 nan 8.190 nan 0.000 0.451 401 I N 5.279 125.906 120.570 0.095 0.000 2.505 401 I HA 0.207 4.377 4.170 0.000 0.000 0.287 401 I C 0.307 176.476 176.117 0.087 0.000 1.104 401 I CA 0.389 61.742 61.300 0.089 0.000 1.387 401 I CB 0.210 38.275 38.000 0.109 0.000 1.404 401 I HN 0.693 nan 8.210 nan 0.000 0.528 402 E N 4.932 125.165 120.200 0.056 0.000 2.256 402 E HA 0.148 4.498 4.350 0.000 0.000 0.268 402 E C -0.040 176.573 176.600 0.021 0.000 0.877 402 E CA -0.675 55.752 56.400 0.044 0.000 0.757 402 E CB 2.125 31.843 29.700 0.031 0.000 1.183 402 E HN 0.374 nan 8.360 nan 0.000 0.418 403 Q N 1.385 121.199 119.800 0.024 0.000 2.181 403 Q HA -0.164 4.176 4.340 0.000 0.000 0.205 403 Q C 1.807 177.790 176.000 -0.028 0.000 0.980 403 Q CA 2.559 58.361 55.803 -0.001 0.000 0.862 403 Q CB -0.407 28.341 28.738 0.017 0.000 0.905 403 Q HN 0.777 nan 8.270 nan 0.000 0.429 404 T N -3.154 111.390 114.554 -0.017 0.000 2.977 404 T HA -0.002 4.348 4.350 0.000 0.000 0.271 404 T C 1.474 176.127 174.700 -0.079 0.000 1.105 404 T CA 1.060 63.140 62.100 -0.033 0.000 1.116 404 T CB -0.238 68.623 68.868 -0.012 0.000 0.878 404 T HN 0.282 nan 8.240 nan 0.000 0.509 405 A N 0.209 122.978 122.820 -0.086 0.000 2.348 405 A HA 0.524 4.844 4.320 0.000 0.000 0.224 405 A C 1.054 178.471 177.584 -0.279 0.000 1.227 405 A CA -0.392 51.562 52.037 -0.138 0.000 0.885 405 A CB -0.132 18.838 19.000 -0.050 0.000 0.933 405 A HN 0.351 nan 8.150 nan 0.000 0.506 406 M N -0.336 119.136 119.600 -0.214 0.000 2.114 406 M HA 0.245 4.725 4.480 0.000 0.000 0.293 406 M C 0.078 176.120 176.300 -0.430 0.000 1.201 406 M CA 0.289 55.477 55.300 -0.186 0.000 1.107 406 M CB -0.484 32.091 32.600 -0.042 0.000 1.405 406 M HN 0.354 nan 8.290 nan 0.000 0.486 407 H N -1.104 117.948 119.070 -0.029 0.000 2.510 407 H HA 0.239 4.795 4.556 0.000 0.000 0.266 407 H C -0.105 175.185 175.328 -0.064 0.000 1.146 407 H CA -0.658 55.364 56.048 -0.043 0.000 0.993 407 H CB -0.101 29.629 29.762 -0.053 0.000 1.727 407 H HN 0.498 nan 8.280 nan 0.000 0.590 408 N N -0.066 118.641 118.700 0.012 0.000 2.879 408 N HA 0.357 5.097 4.740 0.000 0.000 0.329 408 N C 0.544 176.047 175.510 -0.011 0.000 1.337 408 N CA -0.417 52.628 53.050 -0.007 0.000 0.844 408 N CB 0.755 39.240 38.487 -0.002 0.000 1.236 408 N HN 0.007 nan 8.380 nan 0.000 0.601 409 A N -0.703 122.113 122.820 -0.007 0.000 2.415 409 A HA 0.277 4.597 4.320 0.000 0.000 0.248 409 A C 0.525 178.114 177.584 0.009 0.000 1.299 409 A CA -0.254 51.784 52.037 0.002 0.000 0.899 409 A CB -0.437 18.567 19.000 0.006 0.000 0.997 409 A HN 0.491 nan 8.150 nan 0.000 0.506 410 M N 0.963 120.554 119.600 -0.014 0.000 2.227 410 M HA 0.151 4.631 4.480 0.000 0.000 0.316 410 M C 0.461 176.772 176.300 0.018 0.000 1.144 410 M CA -0.292 54.993 55.300 -0.024 0.000 1.121 410 M CB 0.670 33.178 32.600 -0.152 0.000 1.440 410 M HN 0.470 nan 8.290 nan 0.000 0.473 411 D N 0.097 120.559 120.400 0.104 0.000 2.342 411 D HA 0.079 4.719 4.640 0.000 0.000 0.221 411 D C -0.460 175.991 176.300 0.251 0.000 1.101 411 D CA 0.192 54.296 54.000 0.174 0.000 0.837 411 D CB -0.252 40.685 40.800 0.227 0.000 0.938 411 D HN 0.566 nan 8.370 nan 0.000 0.508 412 Y N -2.317 117.989 120.300 0.009 0.000 2.702 412 Y HA 0.552 5.102 4.550 0.000 0.000 0.336 412 Y C -1.748 174.116 175.900 -0.060 0.000 1.203 412 Y CA -1.443 56.630 58.100 -0.046 0.000 1.072 412 Y CB 0.838 39.224 38.460 -0.124 0.000 1.327 412 Y HN -0.166 nan 8.280 nan 0.000 0.456 413 S N 0.356 116.033 115.700 -0.039 0.000 2.513 413 S HA 0.504 4.974 4.470 0.000 0.000 0.299 413 S C 0.022 174.583 174.600 -0.066 0.000 1.087 413 S CA -0.148 57.974 58.200 -0.130 0.000 1.012 413 S CB 1.521 64.721 63.200 0.000 0.000 1.044 413 S HN 0.779 nan 8.310 nan 0.000 0.485 414 S N 2.805 118.335 115.700 -0.284 0.000 2.481 414 S HA 0.029 4.499 4.470 0.000 0.000 0.231 414 S C -0.017 174.195 174.600 -0.648 0.000 0.996 414 S CA 0.852 58.781 58.200 -0.452 0.000 0.942 414 S CB -0.306 62.423 63.200 -0.785 0.000 0.768 414 S HN 0.801 nan 8.310 nan 0.000 0.520 415 Y N 1.042 121.316 120.300 -0.042 0.000 2.720 415 Y HA 0.452 5.002 4.550 0.000 0.000 0.268 415 Y C 0.273 176.189 175.900 0.028 0.000 1.142 415 Y CA -1.382 56.578 58.100 -0.232 0.000 1.193 415 Y CB -0.251 37.946 38.460 -0.439 0.000 1.176 415 Y HN 0.025 nan 8.280 nan 0.000 0.542 416 E N 1.026 121.330 120.200 0.173 0.000 2.480 416 E HA 0.333 4.683 4.350 0.000 0.000 0.258 416 E C 1.345 178.091 176.600 0.244 0.000 0.984 416 E CA 1.344 57.850 56.400 0.178 0.000 0.930 416 E CB 0.162 29.942 29.700 0.132 0.000 0.936 416 E HN 0.608 nan 8.360 nan 0.000 0.466 417 G N 4.320 113.239 108.800 0.198 0.000 2.234 417 G HA2 -0.268 3.692 3.960 0.000 0.000 0.235 417 G HA3 -0.268 3.692 3.960 0.000 0.000 0.235 417 G C -0.012 174.993 174.900 0.175 0.000 0.997 417 G CA 0.202 45.398 45.100 0.161 0.000 0.623 417 G HN 0.725 nan 8.290 nan 0.000 0.514 418 H N 1.667 120.791 119.070 0.090 0.000 2.886 418 H HA 0.270 4.826 4.556 0.000 0.000 0.329 418 H C 0.314 175.676 175.328 0.057 0.000 1.044 418 H CA 0.346 56.440 56.048 0.076 0.000 1.456 418 H CB 0.589 30.392 29.762 0.069 0.000 1.464 418 H HN 0.232 nan 8.280 nan 0.000 0.573 419 K N 3.140 123.616 120.400 0.127 0.000 2.201 419 K HA 0.293 4.614 4.320 0.000 0.000 0.278 419 K C -0.220 176.447 176.600 0.112 0.000 1.027 419 K CA -0.523 55.822 56.287 0.096 0.000 0.909 419 K CB 1.455 33.991 32.500 0.061 0.000 1.062 419 K HN 0.343 nan 8.250 nan 0.000 0.465 420 V N -0.505 119.472 119.914 0.105 0.000 3.001 420 V HA 0.572 4.692 4.120 0.000 0.000 0.314 420 V C -0.911 175.260 176.094 0.128 0.000 1.099 420 V CA -1.043 61.334 62.300 0.128 0.000 0.989 420 V CB 1.902 33.803 31.823 0.129 0.000 1.040 420 V HN 0.743 nan 8.190 nan 0.000 0.434 421 K N 1.758 122.271 120.400 0.189 0.000 2.535 421 K HA 0.685 5.005 4.320 0.000 0.000 0.253 421 K C -0.334 176.483 176.600 0.362 0.000 0.953 421 K CA 0.239 56.648 56.287 0.203 0.000 0.863 421 K CB 1.162 33.769 32.500 0.179 0.000 1.111 421 K HN 2.087 nan 8.250 nan 0.000 0.431 422 G N 1.987 110.928 108.800 0.235 0.000 3.199 422 G HA2 -0.028 3.932 3.960 0.000 0.000 0.680 422 G HA3 -0.028 3.932 3.960 0.000 0.000 0.680 422 G C -1.508 173.265 174.900 -0.211 0.000 1.197 422 G CA -0.731 44.523 45.100 0.257 0.000 1.143 422 G HN 0.417 nan 8.290 nan 0.000 0.492 423 V N 4.077 123.526 119.914 -0.775 0.000 2.823 423 V HA 0.725 4.845 4.120 0.000 0.000 0.312 423 V C -2.121 173.162 176.094 -1.352 0.000 1.072 423 V CA -1.940 59.799 62.300 -0.935 0.000 0.937 423 V CB 2.725 34.303 31.823 -0.409 0.000 1.013 423 V HN 0.567 nan 8.190 nan 0.000 0.430 424 P HA 0.320 nan 4.420 nan 0.000 0.276 424 P C -0.110 176.986 177.300 -0.340 0.000 1.235 424 P CA -0.224 62.483 63.100 -0.656 0.000 0.772 424 P CB 0.991 32.511 31.700 -0.301 0.000 0.871 425 K N 0.751 121.028 120.400 -0.206 0.000 2.266 425 K HA 0.163 4.483 4.320 0.000 0.000 0.209 425 K C 0.740 177.298 176.600 -0.069 0.000 1.065 425 K CA 1.242 57.449 56.287 -0.133 0.000 0.946 425 K CB -0.214 32.214 32.500 -0.121 0.000 1.069 425 K HN 0.564 nan 8.250 nan 0.000 0.472 426 T N -0.884 113.651 114.554 -0.032 0.000 2.893 426 T HA 0.641 4.991 4.350 0.000 0.000 0.293 426 T C -0.593 174.121 174.700 0.022 0.000 1.027 426 T CA -0.764 61.328 62.100 -0.013 0.000 0.988 426 T CB 1.928 70.787 68.868 -0.016 0.000 1.043 426 T HN -0.203 nan 8.240 nan 0.000 0.461 427 V N 3.288 123.217 119.914 0.025 0.000 2.680 427 V HA 0.679 4.799 4.120 0.000 0.000 0.309 427 V C -0.921 175.197 176.094 0.039 0.000 1.052 427 V CA -0.916 61.416 62.300 0.053 0.000 0.908 427 V CB 1.605 33.468 31.823 0.066 0.000 1.001 427 V HN 0.858 nan 8.190 nan 0.000 0.431 428 L N 4.648 125.899 121.223 0.048 0.000 2.365 428 L HA 0.629 4.969 4.340 0.000 0.000 0.273 428 L C -0.736 176.157 176.870 0.039 0.000 1.000 428 L CA -0.344 54.516 54.840 0.033 0.000 0.819 428 L CB 1.717 43.792 42.059 0.027 0.000 1.284 428 L HN 0.551 nan 8.230 nan 0.000 0.418 429 L N 4.049 125.290 121.223 0.031 0.000 2.316 429 L HA 0.541 4.881 4.340 0.000 0.000 0.280 429 L C 0.422 177.300 176.870 0.014 0.000 1.006 429 L CA -0.009 54.848 54.840 0.030 0.000 0.836 429 L CB 0.455 42.541 42.059 0.044 0.000 1.221 429 L HN 0.572 nan 8.230 nan 0.000 0.418 430 R N 4.482 124.986 120.500 0.005 0.000 3.322 430 R HA -0.237 4.103 4.340 0.000 0.000 0.253 430 R C 1.081 177.379 176.300 -0.003 0.000 0.987 430 R CA 0.817 56.914 56.100 -0.005 0.000 0.666 430 R CB -1.595 28.697 30.300 -0.013 0.000 1.072 430 R HN 1.279 nan 8.270 nan 0.000 0.447 431 G N -0.524 108.277 108.800 0.002 0.000 2.299 431 G HA2 -0.398 3.562 3.960 0.000 0.000 0.237 431 G HA3 -0.398 3.562 3.960 0.000 0.000 0.237 431 G C 0.125 175.023 174.900 -0.002 0.000 1.027 431 G CA 0.518 45.618 45.100 -0.001 0.000 0.619 431 G HN 0.429 nan 8.290 nan 0.000 0.513 432 K N 1.115 121.514 120.400 -0.002 0.000 2.205 432 K HA 0.559 4.879 4.320 0.000 0.000 0.279 432 K C 0.265 176.858 176.600 -0.011 0.000 1.027 432 K CA -0.550 55.732 56.287 -0.009 0.000 0.932 432 K CB 1.123 33.618 32.500 -0.009 0.000 1.032 432 K HN 0.037 nan 8.250 nan 0.000 0.466 433 V N 7.486 127.385 119.914 -0.025 0.000 2.439 433 V HA 0.033 4.153 4.120 0.000 0.000 0.271 433 V C 1.120 177.176 176.094 -0.064 0.000 1.040 433 V CA 0.088 62.369 62.300 -0.032 0.000 1.002 433 V CB 0.333 32.133 31.823 -0.038 0.000 1.000 433 V HN 0.794 nan 8.190 nan 0.000 0.477 434 I N 2.971 123.511 120.570 -0.051 0.000 4.035 434 I HA 0.374 4.544 4.170 0.000 0.000 0.321 434 I C 0.073 176.104 176.117 -0.143 0.000 1.289 434 I CA 0.310 61.544 61.300 -0.110 0.000 1.236 434 I CB 0.820 38.839 38.000 0.032 0.000 1.076 434 I HN 0.320 nan 8.210 nan 0.000 0.418 435 V N 2.395 122.280 119.914 -0.049 0.000 2.569 435 V HA 0.447 4.567 4.120 0.000 0.000 0.301 435 V C -1.476 174.592 176.094 -0.043 0.000 1.044 435 V CA -0.455 61.827 62.300 -0.030 0.000 0.874 435 V CB 1.917 33.750 31.823 0.016 0.000 1.002 435 V HN 0.141 nan 8.190 nan 0.000 0.424 436 D N 3.843 124.210 120.400 -0.054 0.000 2.408 436 D HA 0.291 4.931 4.640 0.000 0.000 0.243 436 D C 0.328 176.606 176.300 -0.037 0.000 1.075 436 D CA -0.250 53.723 54.000 -0.045 0.000 0.832 436 D CB 1.538 42.307 40.800 -0.051 0.000 1.162 436 D HN 0.598 nan 8.370 nan 0.000 0.515 437 E N 2.401 122.579 120.200 -0.037 0.000 2.257 437 E HA -0.253 4.097 4.350 0.000 0.000 0.224 437 E C 0.931 177.511 176.600 -0.034 0.000 1.286 437 E CA 1.249 57.626 56.400 -0.039 0.000 0.716 437 E CB -1.443 28.238 29.700 -0.032 0.000 1.159 437 E HN 0.968 nan 8.360 nan 0.000 0.367 438 G N -1.489 107.287 108.800 -0.040 0.000 2.194 438 G HA2 -0.292 3.668 3.960 0.000 0.000 0.236 438 G HA3 -0.292 3.668 3.960 0.000 0.000 0.236 438 G C 0.267 175.167 174.900 -0.000 0.000 0.987 438 G CA 0.239 45.324 45.100 -0.027 0.000 0.635 438 G HN 0.379 nan 8.290 nan 0.000 0.520 439 S N 0.189 115.889 115.700 -0.000 0.000 2.437 439 S HA 0.553 5.023 4.470 0.000 0.000 0.305 439 S C -0.464 174.145 174.600 0.015 0.000 1.109 439 S CA -0.588 57.630 58.200 0.030 0.000 1.099 439 S CB 1.484 64.697 63.200 0.022 0.000 1.004 439 S HN 0.544 nan 8.310 nan 0.000 0.475 440 Y N 4.069 124.336 120.300 -0.055 0.000 2.544 440 Y HA 0.267 4.817 4.550 0.000 0.000 0.330 440 Y C 0.734 176.624 175.900 -0.017 0.000 1.136 440 Y CA -0.131 57.937 58.100 -0.054 0.000 1.417 440 Y CB 0.362 38.795 38.460 -0.045 0.000 1.229 440 Y HN 0.422 nan 8.280 nan 0.000 0.532 441 V N 3.949 123.408 119.914 -0.758 0.000 3.017 441 V HA 0.611 4.731 4.120 0.000 0.000 0.354 441 V C 0.524 176.240 176.094 -0.630 0.000 1.389 441 V CA 0.246 62.227 62.300 -0.531 0.000 1.163 441 V CB -0.218 31.455 31.823 -0.250 0.000 1.178 441 V HN 0.898 nan 8.190 nan 0.000 0.547 442 G N 0.161 108.216 108.800 -1.242 0.000 2.642 442 G HA2 0.716 4.676 3.960 0.000 0.000 0.291 442 G HA3 0.716 4.676 3.960 0.000 0.000 0.291 442 G C -0.895 173.905 174.900 -0.167 0.000 1.345 442 G CA -0.547 44.219 45.100 -0.557 0.000 1.043 442 G HN 0.320 nan 8.290 nan 0.000 0.528 443 E N 0.166 120.409 120.200 0.071 0.000 2.238 443 E HA 0.231 4.581 4.350 0.000 0.000 0.267 443 E C -1.951 174.759 176.600 0.183 0.000 0.887 443 E CA -1.701 54.775 56.400 0.126 0.000 0.769 443 E CB 3.000 32.735 29.700 0.059 0.000 1.187 443 E HN 0.191 nan 8.360 nan 0.000 0.416 444 P HA -0.112 nan 4.420 nan 0.000 0.236 444 P C 0.969 178.334 177.300 0.107 0.000 1.172 444 P CA 1.032 64.210 63.100 0.129 0.000 0.759 444 P CB 0.266 32.020 31.700 0.090 0.000 0.843 445 T N -1.689 112.923 114.554 0.095 0.000 3.086 445 T HA 0.049 4.399 4.350 0.000 0.000 0.250 445 T C 1.185 175.933 174.700 0.081 0.000 1.074 445 T CA 0.190 62.336 62.100 0.077 0.000 0.988 445 T CB -0.381 68.519 68.868 0.053 0.000 0.988 445 T HN -0.097 nan 8.240 nan 0.000 0.530 446 D N 1.486 121.945 120.400 0.097 0.000 2.117 446 D HA 0.052 4.692 4.640 0.000 0.000 0.198 446 D C 1.345 177.698 176.300 0.088 0.000 0.982 446 D CA 0.604 54.654 54.000 0.084 0.000 0.828 446 D CB -0.701 40.155 40.800 0.094 0.000 0.967 446 D HN 0.506 nan 8.370 nan 0.000 0.464 447 G N 1.151 110.034 108.800 0.138 0.000 2.380 447 G HA2 0.213 4.173 3.960 0.000 0.000 0.242 447 G HA3 0.213 4.173 3.960 0.000 0.000 0.242 447 G C 0.120 175.087 174.900 0.113 0.000 1.298 447 G CA -0.077 45.120 45.100 0.162 0.000 0.878 447 G HN -0.144 nan 8.290 nan 0.000 0.542 448 K N 1.087 121.435 120.400 -0.087 0.000 2.385 448 K HA 0.373 4.693 4.320 0.000 0.000 0.248 448 K C -0.782 175.399 176.600 -0.699 0.000 0.955 448 K CA -1.085 55.066 56.287 -0.226 0.000 0.816 448 K CB 2.176 34.601 32.500 -0.125 0.000 1.250 448 K HN 0.413 nan 8.250 nan 0.000 0.434 449 F N 1.657 121.106 119.950 -0.835 0.000 2.459 449 F HA 0.297 4.824 4.527 0.000 0.000 0.346 449 F C -0.432 175.059 175.800 -0.515 0.000 1.128 449 F CA -0.296 57.127 58.000 -0.963 0.000 1.268 449 F CB 0.474 39.187 39.000 -0.478 0.000 1.161 449 F HN 0.283 nan 8.300 nan 0.000 0.583 450 L N 6.006 126.325 121.223 -1.505 0.000 2.319 450 L HA 0.362 4.702 4.340 0.000 0.000 0.281 450 L C -0.507 175.737 176.870 -1.043 0.000 1.005 450 L CA -0.802 53.470 54.840 -0.946 0.000 0.828 450 L CB 1.552 43.240 42.059 -0.619 0.000 1.227 450 L HN 0.535 nan 8.230 nan 0.000 0.415 451 K N 4.682 124.806 120.400 -0.461 0.000 2.278 451 K HA 0.278 4.598 4.320 0.000 0.000 0.289 451 K C -0.279 176.227 176.600 -0.156 0.000 1.080 451 K CA -0.311 55.877 56.287 -0.165 0.000 0.934 451 K CB 0.482 33.000 32.500 0.030 0.000 1.093 451 K HN 0.461 nan 8.250 nan 0.000 0.459 452 R N 2.024 122.431 120.500 -0.155 0.000 2.582 452 R HA 0.199 4.539 4.340 0.000 0.000 0.271 452 R C 0.450 176.745 176.300 -0.009 0.000 1.078 452 R CA -0.527 55.523 56.100 -0.084 0.000 1.127 452 R CB 0.752 31.005 30.300 -0.079 0.000 1.038 452 R HN 0.422 nan 8.270 nan 0.000 0.500 453 R N 1.359 121.864 120.500 0.008 0.000 2.637 453 R HA 0.083 4.423 4.340 0.000 0.000 0.269 453 R C 0.405 176.730 176.300 0.042 0.000 1.089 453 R CA -0.031 56.087 56.100 0.030 0.000 1.177 453 R CB 0.734 31.054 30.300 0.034 0.000 1.091 453 R HN 0.469 nan 8.270 nan 0.000 0.540 454 K N 0.905 121.338 120.400 0.055 0.000 3.018 454 K HA -0.074 4.246 4.320 0.000 0.000 0.341 454 K C -0.322 176.332 176.600 0.090 0.000 1.018 454 K CA -0.104 56.219 56.287 0.060 0.000 1.146 454 K CB -0.198 32.352 32.500 0.084 0.000 1.160 454 K HN 0.486 nan 8.250 nan 0.000 0.471 455 Y N 2.248 122.522 120.300 -0.043 0.000 3.059 455 Y HA -0.304 4.246 4.550 0.000 0.000 0.220 455 Y C -0.699 175.154 175.900 -0.079 0.000 1.145 455 Y CA 0.758 58.825 58.100 -0.056 0.000 0.774 455 Y CB -1.065 37.373 38.460 -0.036 0.000 1.170 455 Y HN 0.183 nan 8.280 nan 0.000 0.373 456 K N 3.571 123.934 120.400 -0.062 0.000 2.118 456 K HA 0.539 4.859 4.320 0.000 0.000 0.264 456 K C -0.001 176.531 176.600 -0.114 0.000 1.000 456 K CA -0.639 55.586 56.287 -0.102 0.000 0.929 456 K CB 1.726 34.090 32.500 -0.226 0.000 1.021 456 K HN 0.642 nan 8.250 nan 0.000 0.463 457 Q N 0.000 119.748 119.800 -0.086 0.000 2.315 457 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 457 Q CA 0.000 55.775 55.803 -0.046 0.000 1.022 457 Q CB 0.000 28.776 28.738 0.064 0.000 1.108 457 Q HN 0.000 nan 8.270 nan 0.000 0.481