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_C 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 0.323 4.493 4.170 -0.000 0.000 0.298 3 I C -1.055 175.061 176.117 -0.003 0.000 1.176 3 I CA -0.694 60.603 61.300 -0.005 0.000 1.025 3 I CB 3.115 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 5.695 126.264 120.570 -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 2.373 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 -0.210 175.908 176.117 0.001 0.000 1.007 5 I CA -0.533 60.769 61.300 0.002 0.000 1.167 5 I CB 1.135 39.140 38.000 0.009 0.000 1.320 5 I HN 0.546 nan 8.210 nan 0.000 0.458 6 K N 4.859 125.257 120.400 -0.003 0.000 2.281 6 K HA 0.569 4.889 4.320 -0.000 0.000 0.242 6 K C 0.039 176.634 176.600 -0.008 0.000 0.971 6 K CA -0.721 55.564 56.287 -0.004 0.000 0.834 6 K CB 1.235 33.732 32.500 -0.005 0.000 1.181 6 K HN 0.441 nan 8.250 nan 0.000 0.435 7 N N -1.321 117.374 118.700 -0.008 0.000 2.800 7 N HA -0.147 4.593 4.740 -0.000 0.000 0.250 7 N C -0.229 175.269 175.510 -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 -1.123 107.669 108.800 -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 -0.540 174.364 174.900 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 1.472 116.040 114.554 0.023 0.000 2.801 9 T HA 0.328 4.678 4.350 -0.000 0.000 0.306 9 T C 0.446 175.199 174.700 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 3.691 124.299 120.570 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 -0.203 61.133 61.300 0.060 0.000 1.387 10 I CB 0.454 38.488 38.000 0.057 0.000 1.404 10 I HN 0.250 nan 8.210 nan 0.000 0.528 11 V N 6.167 126.135 119.914 0.089 0.000 2.304 11 V HA 0.272 4.392 4.120 -0.000 0.000 0.278 11 V C 0.488 176.730 176.094 0.245 0.000 1.018 11 V CA -0.512 61.878 62.300 0.150 0.000 0.814 11 V CB 1.162 33.065 31.823 0.134 0.000 1.021 11 V HN 0.876 nan 8.190 nan 0.000 0.440 12 T N 1.774 116.420 114.554 0.152 0.000 2.922 12 T HA 0.675 5.025 4.350 -0.000 0.000 0.281 12 T C 1.386 176.142 174.700 0.094 0.000 1.005 12 T CA 0.046 62.224 62.100 0.129 0.000 0.982 12 T CB 1.920 70.849 68.868 0.102 0.000 1.158 12 T HN 0.516 nan 8.240 nan 0.000 0.566 13 A N -0.154 122.705 122.820 0.065 0.000 2.015 13 A HA 0.072 4.392 4.320 -0.000 0.000 0.219 13 A C 1.117 178.723 177.584 0.037 0.000 1.163 13 A CA 1.105 53.163 52.037 0.034 0.000 0.646 13 A CB -0.505 18.502 19.000 0.012 0.000 0.806 13 A HN 0.828 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 -0.042 176.285 176.300 0.046 0.000 1.352 14 D CA 0.627 54.652 54.000 0.041 0.000 0.831 14 D CB 0.420 41.242 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 0.454 4.414 3.960 -0.000 0.000 0.298 15 G HA3 0.454 4.414 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 -0.637 44.495 45.100 0.052 0.000 0.846 15 G HN 0.082 nan 8.290 nan 0.000 0.585 16 I N 2.017 122.620 120.570 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 40.085 38.000 0.062 0.000 1.210 16 I HN 0.637 nan 8.210 nan 0.000 0.450 17 S N 4.903 120.639 115.700 0.060 0.000 2.546 17 S HA 0.561 5.031 4.470 -0.000 0.000 0.272 17 S C -0.739 173.889 174.600 0.048 0.000 1.140 17 S CA -1.105 57.124 58.200 0.049 0.000 0.920 17 S CB 2.269 65.493 63.200 0.039 0.000 1.083 17 S HN 0.514 nan 8.310 nan 0.000 0.476 18 R N 1.533 122.057 120.500 0.040 0.000 2.248 18 R HA 0.685 5.025 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 0.759 31.073 30.300 0.025 0.000 1.034 18 R HN 0.878 nan 8.270 nan 0.000 0.465 19 A N 2.930 125.763 122.820 0.022 0.000 2.599 19 A HA 0.429 4.749 4.320 -0.000 0.000 0.290 19 A C -1.543 176.050 177.584 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 0.302 120.708 120.400 0.010 0.000 2.217 20 D HA 0.616 5.256 4.640 -0.000 0.000 0.248 20 D C -0.679 175.626 176.300 0.009 0.000 1.008 20 D CA 0.013 54.018 54.000 0.008 0.000 0.914 20 D CB 1.681 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 0.252 121.480 121.223 0.009 0.000 2.334 21 L HA 0.629 4.969 4.340 -0.000 0.000 0.273 21 L C 0.599 177.472 176.870 0.005 0.000 1.013 21 L CA -0.780 54.065 54.840 0.010 0.000 0.816 21 L CB 2.036 44.103 42.059 0.014 0.000 1.278 21 L HN 0.376 nan 8.230 nan 0.000 0.431 22 G N 3.389 112.191 108.800 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 -0.890 174.009 174.900 -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 1.699 122.268 120.570 -0.001 0.000 2.359 23 I HA 0.464 4.634 4.170 -0.000 0.000 0.294 23 I C -0.155 175.958 176.117 -0.005 0.000 0.987 23 I CA -0.851 60.447 61.300 -0.003 0.000 1.225 23 I CB 2.202 40.202 38.000 -0.001 0.000 1.366 23 I HN 0.270 nan 8.210 nan 0.000 0.466 24 K N 5.601 125.997 120.400 -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 -0.323 55.959 56.287 -0.009 0.000 0.858 24 K CB 0.707 33.202 32.500 -0.009 0.000 1.170 24 K HN 0.501 nan 8.250 nan 0.000 0.443 25 D N 3.981 124.374 120.400 -0.010 0.000 2.737 25 D HA -0.146 4.494 4.640 -0.000 0.000 0.243 25 D C 0.636 176.928 176.300 -0.014 0.000 1.109 25 D CA 1.840 55.833 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 1.078 nan 8.370 nan 0.000 0.432 26 G N -0.597 108.195 108.800 -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 0.364 175.255 174.900 -0.016 0.000 0.975 26 G CA 1.159 46.251 45.100 -0.013 0.000 0.644 26 G HN 0.546 nan 8.290 nan 0.000 0.537 27 K N -0.667 119.723 120.400 -0.016 0.000 2.395 27 K HA 0.676 4.996 4.320 -0.000 0.000 0.247 27 K C -0.136 176.455 176.600 -0.014 0.000 0.973 27 K CA -1.142 55.133 56.287 -0.020 0.000 0.828 27 K CB 1.943 34.427 32.500 -0.026 0.000 1.272 27 K HN 0.086 nan 8.250 nan 0.000 0.439 28 I N 2.436 122.997 120.570 -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 0.111 61.405 61.300 -0.010 0.000 1.309 28 I CB 0.979 38.976 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 0.502 175.197 174.700 -0.008 0.000 1.050 29 T CA 0.059 62.152 62.100 -0.011 0.000 1.088 29 T CB 0.432 69.294 68.868 -0.010 0.000 0.946 29 T HN 0.593 nan 8.240 nan 0.000 0.480 30 Q N -0.026 119.772 119.800 -0.004 0.000 2.320 30 Q HA 0.607 4.947 4.340 -0.000 0.000 0.272 30 Q C -2.202 173.800 176.000 0.002 0.000 1.023 30 Q CA -0.862 54.940 55.803 -0.002 0.000 0.855 30 Q CB 2.107 30.844 28.738 -0.002 0.000 1.367 30 Q HN 0.446 nan 8.270 nan 0.000 0.406 31 I N 2.932 123.504 120.570 0.004 0.000 2.447 31 I HA 0.678 4.848 4.170 -0.000 0.000 0.287 31 I C 0.273 176.395 176.117 0.008 0.000 1.023 31 I CA -0.403 60.902 61.300 0.008 0.000 1.083 31 I CB 1.830 39.837 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 0.326 4.286 3.960 -0.000 0.000 0.685 32 G HA3 0.326 4.286 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 -0.789 108.014 108.800 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 0.533 175.434 174.900 0.002 0.000 1.339 33 G CA 1.030 46.132 45.100 0.003 0.000 0.884 33 G HN 2.718 nan 8.290 nan 0.000 0.559 34 A N -0.447 122.373 122.820 0.001 0.000 2.350 34 A HA 0.681 5.001 4.320 -0.000 0.000 0.293 34 A C 1.439 179.022 177.584 -0.001 0.000 1.231 34 A CA 0.245 52.282 52.037 -0.000 0.000 0.883 34 A CB 0.233 19.233 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 1.601 178.469 176.870 -0.002 0.000 1.083 35 L CA 1.092 55.931 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 1.074 nan 8.230 nan 0.000 0.452 36 G N -0.196 108.603 108.800 -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 0.559 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 0.986 123.803 122.820 -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 0.683 120.878 120.200 -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 -0.701 119.794 120.500 -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 3.959 118.508 114.554 -0.010 0.000 2.881 41 T HA 0.482 4.832 4.350 -0.000 0.000 0.290 41 T C -0.537 174.157 174.700 -0.010 0.000 1.000 41 T CA -0.472 61.623 62.100 -0.009 0.000 0.978 41 T CB 0.929 69.793 68.868 -0.008 0.000 0.997 41 T HN 0.368 nan 8.240 nan 0.000 0.443 42 I N 2.384 122.948 120.570 -0.009 0.000 2.441 42 I HA 0.329 4.499 4.170 -0.000 0.000 0.295 42 I C -0.230 175.879 176.117 -0.012 0.000 0.994 42 I CA -0.796 60.497 61.300 -0.011 0.000 1.144 42 I CB 1.608 39.603 38.000 -0.009 0.000 1.314 42 I HN 0.470 nan 8.210 nan 0.000 0.445 43 D N 5.652 126.043 120.400 -0.016 0.000 2.428 43 D HA 0.314 4.954 4.640 -0.000 0.000 0.221 43 D C 0.387 176.672 176.300 -0.024 0.000 1.123 43 D CA -0.155 53.834 54.000 -0.019 0.000 0.869 43 D CB 1.593 42.381 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 0.456 4.776 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 -0.335 18.653 19.000 -0.021 0.000 0.993 44 A HN 0.590 nan 8.150 nan 0.000 0.504 45 A N -0.596 122.199 122.820 -0.043 0.000 2.567 45 A HA 0.401 4.721 4.320 -0.000 0.000 0.240 45 A C 1.679 179.220 177.584 -0.073 0.000 1.053 45 A CA 0.729 52.737 52.037 -0.050 0.000 0.755 45 A CB -0.650 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 2.078 110.823 108.800 -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 1.031 46.054 45.100 -0.129 0.000 0.683 46 G HN 1.014 nan 8.290 nan 0.000 0.527 47 R N -1.569 118.816 120.500 -0.191 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 55.003 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 0.046 120.243 120.300 -0.171 0.000 2.320 48 Y HA 0.276 4.826 4.550 -0.000 0.000 0.324 48 Y C 0.299 175.970 175.900 -0.381 0.000 1.190 48 Y CA -0.762 57.093 58.100 -0.407 0.000 1.215 48 Y CB 1.413 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 5.394 125.230 119.914 -0.130 0.000 2.257 49 V HA 0.248 4.368 4.120 -0.000 0.000 0.269 49 V C -0.670 175.439 176.094 0.026 0.000 1.040 49 V CA -0.733 61.551 62.300 -0.026 0.000 0.813 49 V CB -0.897 30.940 31.823 0.024 0.000 1.065 49 V HN 0.426 nan 8.190 nan 0.000 0.457 50 F N 4.956 125.008 119.950 0.169 0.000 2.378 50 F HA 0.607 5.134 4.527 0.000 0.000 0.325 50 F C -1.921 173.937 175.800 0.096 0.000 1.097 50 F CA -2.913 55.160 58.000 0.122 0.000 1.079 50 F CB 0.770 39.857 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 -0.295 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 1.403 110.263 108.800 0.101 0.000 2.441 52 G HA2 0.372 4.332 3.960 -0.000 0.000 0.243 52 G HA3 0.372 4.332 3.960 -0.000 0.000 0.243 52 G C 0.467 175.393 174.900 0.043 0.000 1.281 52 G CA -0.159 44.996 45.100 0.091 0.000 0.854 52 G HN 0.600 nan 8.290 nan 0.000 0.560 53 G N -0.171 108.655 108.800 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 -0.370 44.721 45.100 -0.014 0.000 0.857 53 G HN 0.645 nan 8.290 nan 0.000 0.571 54 I N 1.596 122.148 120.570 -0.030 0.000 2.476 54 I HA 0.138 4.308 4.170 -0.000 0.000 0.281 54 I C -1.070 175.037 176.117 -0.016 0.000 1.040 54 I CA -0.662 60.628 61.300 -0.016 0.000 1.094 54 I CB 1.999 39.999 38.000 -0.000 0.000 1.219 54 I HN 0.323 nan 8.210 nan 0.000 0.450 55 D N 6.327 126.715 120.400 -0.020 0.000 2.456 55 D HA 0.145 4.785 4.640 -0.000 0.000 0.219 55 D C 0.846 177.126 176.300 -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 42.455 40.800 -0.007 0.000 1.025 55 D HN 0.381 nan 8.370 nan 0.000 0.511 56 V N 2.034 121.923 119.914 -0.041 0.000 3.602 56 V HA 0.186 4.306 4.120 -0.000 0.000 0.289 56 V C 0.298 176.348 176.094 -0.073 0.000 1.265 56 V CA 0.272 62.466 62.300 -0.177 0.000 1.202 56 V CB -1.091 30.470 31.823 -0.437 0.000 1.012 56 V HN 0.574 nan 8.190 nan 0.000 0.431 57 H N 0.911 119.953 119.070 -0.048 0.000 2.651 57 H HA 0.540 5.096 4.556 -0.000 0.000 0.252 57 H C -0.373 174.981 175.328 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 30.377 29.762 0.197 0.000 1.621 57 H HN 0.580 nan 8.280 nan 0.000 0.526 58 T N 0.128 114.770 114.554 0.147 0.000 2.906 58 T HA 0.305 4.655 4.350 -0.000 0.000 0.295 58 T C -0.450 174.225 174.700 -0.042 0.000 1.061 58 T CA -0.967 61.167 62.100 0.058 0.000 1.000 58 T CB 1.973 70.849 68.868 0.014 0.000 1.103 58 T HN 0.512 nan 8.240 nan 0.000 0.486 59 H N 1.807 121.063 119.070 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 1.059 177.068 176.094 -0.142 0.000 1.062 60 V CA 1.847 64.063 62.300 -0.140 0.000 1.038 60 V CB 0.027 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 -1.227 118.914 120.200 -0.098 0.000 2.265 61 E HA 0.474 4.824 4.350 -0.000 0.000 0.262 61 E C -1.056 175.530 176.600 -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 31.495 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 -0.054 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 1.435 33.309 31.823 0.085 0.000 1.009 63 V HN 0.846 nan 8.190 nan 0.000 0.428 64 S N 5.041 120.889 115.700 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 -0.363 57.891 58.200 0.091 0.000 1.096 64 S CB 0.081 63.242 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 0.662 176.432 175.800 -0.051 0.000 1.024 65 F CA 1.209 59.156 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 -0.637 117.968 118.700 -0.159 0.000 2.922 66 N HA -0.274 4.466 4.740 -0.000 0.000 0.224 66 N C 0.317 175.808 175.510 -0.033 0.000 0.833 66 N CA 2.129 55.090 53.050 -0.149 0.000 1.103 66 N CB -0.913 37.397 38.487 -0.295 0.000 1.000 66 N HN 0.823 nan 8.380 nan 0.000 0.621 67 T N 0.092 114.666 114.554 0.033 0.000 2.922 67 T HA 0.446 4.796 4.350 -0.000 0.000 0.285 67 T C -0.414 174.384 174.700 0.163 0.000 1.005 67 T CA -0.368 61.801 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 0.226 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 0.008 176.066 176.000 0.098 0.000 0.972 68 Q CA -0.989 54.898 55.803 0.141 0.000 0.889 68 Q CB 1.569 30.352 28.738 0.075 0.000 1.281 68 Q HN 0.833 nan 8.270 nan 0.000 0.456 69 S N -0.025 115.623 115.700 -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 1.282 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 -0.030 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 -0.667 18.396 19.000 0.107 0.000 0.818 70 A HN 0.845 nan 8.150 nan 0.000 0.445 71 D N -0.432 119.915 120.400 -0.089 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 -2.043 112.480 114.554 -0.051 0.000 2.910 72 T HA 0.296 4.646 4.350 -0.000 0.000 0.287 72 T C 1.097 175.779 174.700 -0.030 0.000 1.050 72 T CA -0.686 61.391 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 0.054 4.581 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 1.778 59.701 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 -0.643 122.241 122.820 0.107 0.000 1.874 74 A HA -0.129 4.191 4.320 -0.000 0.000 0.214 74 A C 2.245 179.809 177.584 -0.033 0.000 1.189 74 A CA 1.885 53.945 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 -1.807 112.724 114.554 -0.038 0.000 2.867 75 T HA 0.076 4.426 4.350 -0.000 0.000 0.268 75 T C 1.902 176.548 174.700 -0.090 0.000 1.057 75 T CA 1.620 63.684 62.100 -0.060 0.000 1.136 75 T CB -0.476 68.372 68.868 -0.034 0.000 0.874 75 T HN 0.487 nan 8.240 nan 0.000 0.466 76 A N 2.479 125.237 122.820 -0.104 0.000 1.854 76 A HA 0.005 4.325 4.320 -0.000 0.000 0.214 76 A C 2.779 180.248 177.584 -0.191 0.000 1.192 76 A CA 2.178 54.111 52.037 -0.173 0.000 0.611 76 A CB -1.517 17.359 19.000 -0.207 0.000 0.832 76 A HN 0.694 nan 8.150 nan 0.000 0.442 77 T N -2.063 112.407 114.554 -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 1.575 63.622 62.100 -0.089 0.000 1.136 77 T CB -0.764 68.124 68.868 0.034 0.000 0.864 77 T HN 0.049 nan 8.240 nan 0.000 0.467 78 V N 1.938 121.714 119.914 -0.231 0.000 2.358 78 V HA -0.023 4.097 4.120 -0.000 0.000 0.246 78 V C 3.219 179.141 176.094 -0.285 0.000 1.047 78 V CA 1.513 63.547 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 -0.003 122.714 122.820 -0.172 0.000 1.902 79 A HA -0.106 4.213 4.320 -0.000 0.000 0.217 79 A C 2.437 179.955 177.584 -0.111 0.000 1.181 79 A CA 2.003 53.983 52.037 -0.095 0.000 0.623 79 A CB -0.780 18.170 19.000 -0.083 0.000 0.818 79 A HN 0.557 nan 8.150 nan 0.000 0.443 80 A N 0.052 122.789 122.820 -0.138 0.000 1.883 80 A HA 0.073 4.393 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 2.430 54.408 52.037 -0.099 0.000 0.624 80 A CB -1.154 17.786 19.000 -0.100 0.000 0.822 80 A HN 1.115 nan 8.150 nan 0.000 0.444 81 A N -1.052 121.740 122.820 -0.046 0.000 1.883 81 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 81 A C 2.251 179.829 177.584 -0.010 0.000 1.186 81 A CA 1.741 53.785 52.037 0.011 0.000 0.624 81 A CB -1.369 17.676 19.000 0.075 0.000 0.822 81 A HN 0.642 nan 8.150 nan 0.000 0.444 82 C N -0.864 118.378 119.300 -0.096 0.000 2.422 82 C HA 0.096 4.556 4.460 -0.000 0.000 0.286 82 C C 2.481 177.416 174.990 -0.092 0.000 1.412 82 C CA 0.527 59.433 59.018 -0.185 0.000 1.786 82 C CB -1.460 25.953 27.740 -0.545 0.000 1.835 82 C HN 0.717 nan 8.230 nan 0.000 0.533 83 G N -1.247 107.536 108.800 -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 1.181 176.148 174.900 0.113 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 -0.666 108.197 108.800 0.105 0.000 2.157 84 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.239 84 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.239 84 G C 0.229 175.219 174.900 0.150 0.000 0.982 84 G CA 0.314 45.529 45.100 0.193 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 1.415 176.140 174.700 0.041 0.000 0.970 85 T CA 0.452 62.581 62.100 0.049 0.000 0.980 85 T CB 1.416 70.293 68.868 0.016 0.000 0.924 85 T HN 0.590 nan 8.240 nan 0.000 0.456 86 T N -0.333 114.246 114.554 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 1.381 115.943 114.554 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 1.473 122.046 120.570 0.006 0.000 2.913 88 I HA 0.569 4.739 4.170 -0.000 0.000 0.302 88 I C -1.447 174.643 176.117 -0.046 0.000 1.246 88 I CA -0.960 60.333 61.300 -0.012 0.000 1.010 88 I CB 2.284 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 4.103 123.922 119.914 -0.158 0.000 2.357 89 V HA 0.297 4.417 4.120 -0.000 0.000 0.281 89 V C -0.637 175.256 176.094 -0.334 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 0.435 5.075 4.640 -0.000 0.000 0.246 90 D C -0.606 175.678 176.300 -0.027 0.000 1.111 90 D CA -0.140 53.903 54.000 0.071 0.000 0.941 90 D CB 0.877 41.894 40.800 0.362 0.000 1.169 90 D HN 0.322 nan 8.370 nan 0.000 0.441 91 F N 2.185 122.254 119.950 0.198 0.000 2.368 91 F HA 0.183 4.710 4.527 -0.000 0.000 0.362 91 F C 0.380 176.025 175.800 -0.258 0.000 1.137 91 F CA -0.797 57.278 58.000 0.125 0.000 1.161 91 F CB 0.492 39.677 39.000 0.308 0.000 1.265 91 F HN 0.227 nan 8.300 nan 0.000 0.530 92 C N 5.960 124.918 119.300 -0.571 0.000 2.624 92 C HA 0.206 4.666 4.460 -0.000 0.000 0.397 92 C C 0.353 174.785 174.990 -0.931 0.000 1.331 92 C CA -0.401 57.608 59.018 -1.681 0.000 1.716 92 C CB -0.953 26.047 27.740 -1.234 0.000 2.452 92 C HN 0.812 nan 8.230 nan 0.000 0.586 93 Q N 4.499 123.636 119.800 -1.105 0.000 2.303 93 Q HA 0.252 4.592 4.340 -0.000 0.000 0.257 93 Q C -0.025 175.901 176.000 -0.124 0.000 0.941 93 Q CA -0.114 55.509 55.803 -0.299 0.000 0.931 93 Q CB 0.911 29.638 28.738 -0.018 0.000 1.215 93 Q HN 0.913 nan 8.270 nan 0.000 0.437 94 Q N 3.216 122.987 119.800 -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 0.039 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 3.016 123.483 120.400 0.111 0.000 2.192 95 D HA 0.163 4.803 4.640 -0.000 0.000 0.246 95 D C -0.425 175.970 176.300 0.158 0.000 1.042 95 D CA -0.411 53.677 54.000 0.148 0.000 0.847 95 D CB 1.103 42.015 40.800 0.187 0.000 1.186 95 D HN 0.486 nan 8.370 nan 0.000 0.461 96 R N 0.756 121.315 120.500 0.098 0.000 2.537 96 R HA 0.144 4.484 4.340 -0.000 0.000 0.281 96 R C 1.007 177.302 176.300 -0.008 0.000 0.988 96 R CA 1.220 57.346 56.100 0.043 0.000 1.077 96 R CB -0.036 30.279 30.300 0.024 0.000 0.932 96 R HN 0.755 nan 8.270 nan 0.000 0.409 97 G N 2.651 111.410 108.800 -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 0.518 119.594 119.070 0.009 0.000 2.676 98 H HA 0.684 5.240 4.556 -0.000 0.000 0.352 98 H C 0.823 176.155 175.328 0.006 0.000 1.193 98 H CA 0.177 56.231 56.048 0.010 0.000 1.243 98 H CB 1.618 31.391 29.762 0.018 0.000 1.751 98 H HN 0.446 nan 8.280 nan 0.000 0.567 99 S N 0.122 115.908 115.700 0.144 0.000 2.655 99 S HA 0.190 4.660 4.470 -0.000 0.000 0.265 99 S C 1.531 176.163 174.600 0.054 0.000 1.240 99 S CA -0.739 57.503 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 0.587 121.821 121.223 0.019 0.000 2.072 100 L HA 0.014 4.354 4.340 -0.000 0.000 0.205 100 L C 3.105 179.983 176.870 0.013 0.000 1.079 100 L CA 1.335 56.175 54.840 0.001 0.000 0.752 100 L CB -1.248 40.793 42.059 -0.030 0.000 0.906 100 L HN 0.926 nan 8.230 nan 0.000 0.436 101 A N 0.230 123.063 122.820 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 1.904 53.957 52.037 0.027 0.000 0.631 101 A CB -0.592 18.423 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 1.076 57.495 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 0.764 123.611 122.820 0.046 0.000 1.873 103 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 103 A C 2.506 180.143 177.584 0.087 0.000 1.186 103 A CA 1.045 53.124 52.037 0.070 0.000 0.616 103 A CB -0.567 18.431 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 1.993 64.308 62.300 0.025 0.000 1.024 104 V CB -1.361 30.497 31.823 0.059 0.000 0.648 104 V HN 0.610 nan 8.190 nan 0.000 0.447 105 A N -0.124 122.728 122.820 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 2.424 54.481 52.037 0.033 0.000 0.627 105 A CB -0.558 18.451 19.000 0.015 0.000 0.818 105 A HN 0.557 nan 8.150 nan 0.000 0.445 106 K N -1.508 118.929 120.400 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 -0.014 0.000 1.049 106 K CA 1.374 57.683 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 1.850 123.045 121.300 -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 1.112 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 -0.460 119.982 120.400 0.069 0.000 2.158 108 D HA -0.158 4.481 4.640 -0.000 0.000 0.197 108 D C 2.199 178.435 176.300 -0.106 0.000 0.995 108 D CA 1.849 55.869 54.000 0.033 0.000 0.846 108 D CB -0.974 39.846 40.800 0.034 0.000 0.941 108 D HN 0.188 nan 8.370 nan 0.000 0.456 109 G N 0.501 109.232 108.800 -0.115 0.000 2.440 109 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 109 G HA3 -0.251 3.709 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 0.644 45.662 45.100 -0.136 0.000 0.767 109 G HN 0.234 nan 8.290 nan 0.000 0.552 110 M N 0.342 119.743 119.600 -0.332 0.000 2.236 110 M HA 0.171 4.651 4.480 -0.000 0.000 0.266 110 M C 2.935 178.884 176.300 -0.585 0.000 1.070 110 M CA 1.234 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 -1.976 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 0.304 45.388 45.100 -0.026 0.000 0.916 112 G HN 1.758 nan 8.290 nan 0.000 0.421 113 G N 1.919 110.741 108.800 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 0.897 175.813 174.900 0.026 0.000 1.000 113 G CA 1.076 46.197 45.100 0.034 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 0.533 177.178 176.600 0.075 0.000 1.286 114 K CA 0.109 56.407 56.287 0.019 0.000 0.997 114 K CB 0.940 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 1.484 117.256 115.700 0.119 0.000 2.474 115 S HA 0.254 4.724 4.470 -0.000 0.000 0.276 115 S C 0.978 175.703 174.600 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 0.401 0.000 0.939 115 S HN 0.338 nan 8.310 nan 0.000 0.490 116 A N 3.731 126.643 122.820 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 0.786 52.917 52.037 0.157 0.000 0.646 116 A CB -0.569 18.442 19.000 0.019 0.000 0.806 116 A HN 0.857 nan 8.150 nan 0.000 0.448 117 I N -4.810 115.865 120.570 0.175 0.000 3.108 117 I HA 0.574 4.744 4.170 -0.000 0.000 0.312 117 I C -1.535 174.702 176.117 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 39.276 38.000 0.106 0.000 1.229 117 I HN -0.211 nan 8.210 nan 0.000 0.454 118 D N 1.662 122.114 120.400 0.087 0.000 2.368 118 D HA 0.386 5.026 4.640 -0.000 0.000 0.240 118 D C -1.098 175.228 176.300 0.043 0.000 1.169 118 D CA 1.036 55.015 54.000 -0.036 0.000 0.906 118 D CB 0.548 41.276 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 -1.339 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 0.564 109.274 108.800 -0.150 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 -2.381 172.476 174.900 -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 -0.636 119.668 120.300 0.007 0.000 2.499 121 Y HA 0.521 5.071 4.550 -0.000 0.000 0.347 121 Y C 0.053 175.808 175.900 -0.241 0.000 0.987 121 Y CA -1.341 56.739 58.100 -0.034 0.000 1.044 121 Y CB 1.970 40.545 38.460 0.191 0.000 1.245 121 Y HN 0.365 nan 8.280 nan 0.000 0.461 122 H N 2.280 121.340 119.070 -0.016 0.000 2.529 122 H HA 0.432 4.988 4.556 -0.000 0.000 0.348 122 H C -0.989 174.377 175.328 0.064 0.000 1.152 122 H CA -0.813 55.188 56.048 -0.079 0.000 1.202 122 H CB 2.892 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 3.275 124.027 120.570 0.304 0.000 2.339 123 I HA 0.237 4.407 4.170 -0.000 0.000 0.290 123 I C -0.446 175.808 176.117 0.227 0.000 0.994 123 I CA -0.467 60.945 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 0.236 4.406 4.170 -0.000 0.000 0.290 124 I C -0.553 175.636 176.117 0.120 0.000 1.028 124 I CA -0.668 60.756 61.300 0.207 0.000 1.345 124 I CB 1.122 39.255 38.000 0.221 0.000 1.407 124 I HN 0.199 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 0.451 176.608 176.094 0.104 0.000 1.027 125 V CA -0.414 61.933 62.300 0.078 0.000 0.823 125 V CB 0.986 32.833 31.823 0.040 0.000 1.030 125 V HN 0.619 nan 8.190 nan 0.000 0.457 126 L N 0.764 122.031 121.223 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 -0.019 42.052 42.059 0.020 0.000 1.313 126 L HN 0.475 nan 8.230 nan 0.000 0.549 127 D N 1.213 121.633 120.400 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 -1.395 52.618 54.000 0.021 0.000 0.802 127 D CB 1.261 42.070 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 -0.031 177.272 177.300 0.004 0.000 1.553 128 P CA 0.118 63.225 63.100 0.012 0.000 0.901 128 P CB -0.608 31.107 31.700 0.024 0.000 1.816 129 T N 0.659 115.212 114.554 -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 0.115 nan 8.240 nan 0.000 0.544 130 D N 1.257 121.655 120.400 -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 1.951 55.949 54.000 -0.003 0.000 0.836 130 D CB -0.254 40.546 40.800 -0.000 0.000 0.951 130 D HN 0.579 nan 8.370 nan 0.000 0.449 131 S N -0.307 115.388 115.700 -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 0.903 59.098 58.200 -0.008 0.000 0.988 131 S CB -0.784 62.413 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 2.497 178.556 176.094 -0.058 0.000 1.056 132 V CA 2.105 64.386 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 -0.362 120.180 120.570 -0.048 0.000 2.361 133 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 133 I C 2.500 178.580 176.117 -0.061 0.000 1.133 133 I CA 1.317 62.580 61.300 -0.062 0.000 1.413 133 I CB -0.247 37.737 38.000 -0.027 0.000 1.073 133 I HN 0.318 nan 8.210 nan 0.000 0.424 134 E N 0.928 121.106 120.200 -0.036 0.000 2.274 134 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 134 E C 1.849 178.430 176.600 -0.031 0.000 0.996 134 E CA 0.847 57.234 56.400 -0.021 0.000 0.840 134 E CB -0.030 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 -0.339 119.830 120.200 -0.052 0.000 2.268 135 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 135 E C 1.636 178.181 176.600 -0.092 0.000 0.995 135 E CA 0.346 56.713 56.400 -0.054 0.000 0.836 135 E CB -0.030 29.637 29.700 -0.055 0.000 0.763 135 E HN 0.316 nan 8.360 nan 0.000 0.491 136 L N 1.116 122.232 121.223 -0.180 0.000 2.450 136 L HA -0.139 4.201 4.340 -0.000 0.000 0.224 136 L C 1.931 178.793 176.870 -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 -0.578 119.630 120.200 0.014 0.000 2.478 137 E HA -0.030 4.320 4.350 -0.000 0.000 0.194 137 E C 1.875 178.517 176.600 0.070 0.000 1.045 137 E CA 0.558 56.997 56.400 0.065 0.000 0.868 137 E CB 0.562 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 4.029 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 0.246 62.582 62.300 0.060 0.000 1.141 138 V CB -0.187 31.658 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 2.654 57.578 54.840 0.138 0.000 0.766 139 L CB -1.939 40.202 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 1.008 178.395 177.300 0.144 0.000 1.157 140 P CA 1.620 64.842 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 -1.295 119.177 120.400 0.121 0.000 2.378 141 D HA -0.050 4.590 4.640 -0.000 0.000 0.222 141 D C 1.571 177.932 176.300 0.102 0.000 0.980 141 D CA 0.771 54.829 54.000 0.096 0.000 0.907 141 D CB -0.234 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 -1.020 120.279 121.223 0.126 0.000 2.567 142 L HA 0.207 4.547 4.340 -0.000 0.000 0.225 142 L C 1.463 178.461 176.870 0.214 0.000 1.119 142 L CA 0.354 55.278 54.840 0.141 0.000 0.871 142 L CB 0.187 42.323 42.059 0.128 0.000 1.036 142 L HN 0.063 nan 8.230 nan 0.000 0.459 143 G N 0.697 109.610 108.800 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 1.155 177.423 176.117 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 0.222 nan 8.210 nan 0.000 0.472 145 T N 0.110 114.755 114.554 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 61.653 62.100 0.041 0.000 0.899 145 T CB -0.312 68.568 68.868 0.020 0.000 1.089 145 T HN 0.509 nan 8.240 nan 0.000 0.552 146 S N 0.829 116.539 115.700 0.016 0.000 2.736 146 S HA 0.755 5.225 4.470 -0.000 0.000 0.285 146 S C -0.936 173.795 174.600 0.219 0.000 1.163 146 S CA -0.892 57.296 58.200 -0.020 0.000 1.025 146 S CB 0.761 64.103 63.200 0.236 0.000 1.030 146 S HN 0.097 nan 8.310 nan 0.000 0.486 150 F N 1.691 121.691 119.950 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 57.161 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 1.860 121.598 119.600 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 0.221 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 -1.482 121.397 122.820 0.098 0.000 2.443 152 A HA 0.698 5.018 4.320 -0.000 0.000 0.278 152 A C -1.108 176.446 177.584 -0.050 0.000 1.252 152 A CA -0.503 51.493 52.037 -0.068 0.000 0.816 152 A CB 0.615 19.466 19.000 -0.249 0.000 1.369 152 A HN 0.353 nan 8.150 nan 0.000 0.446 153 Y N -1.903 118.436 120.300 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 0.840 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 1.289 177.631 176.300 0.071 0.000 1.024 154 R CA 1.234 57.390 56.100 0.094 0.000 1.085 154 R CB 0.144 30.489 30.300 0.076 0.000 0.963 154 R HN 1.114 nan 8.270 nan 0.000 0.426 155 G N 3.390 112.222 108.800 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 -3.046 116.563 119.600 0.015 0.000 1.596 156 M HA 0.175 4.655 4.480 -0.000 0.000 0.175 156 M C 1.355 177.609 176.300 -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 32.774 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 0.716 38.877 38.487 -0.543 0.000 1.230 157 N HN 0.204 nan 8.380 nan 0.000 0.479 158 M N 2.302 121.978 119.600 0.127 0.000 2.261 158 M HA 0.078 4.558 4.480 -0.000 0.000 0.350 158 M C -0.701 175.670 176.300 0.117 0.000 1.343 158 M CA 0.276 55.666 55.300 0.149 0.000 1.003 158 M CB 0.167 32.839 32.600 0.119 0.000 1.848 158 M HN 0.160 nan 8.290 nan 0.000 0.456 159 I N 1.834 122.482 120.570 0.129 0.000 3.170 159 I HA 0.756 4.926 4.170 -0.000 0.000 0.312 159 I C -0.968 175.200 176.117 0.084 0.000 1.085 159 I CA -0.832 60.526 61.300 0.098 0.000 0.999 159 I CB 1.696 39.760 38.000 0.106 0.000 1.233 159 I HN 0.693 nan 8.210 nan 0.000 0.467 160 D N -0.643 119.797 120.400 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 53.585 54.000 0.054 0.000 1.050 160 D CB 0.489 41.315 40.800 0.042 0.000 1.221 160 D HN 0.493 nan 8.370 nan 0.000 0.589 161 D N -0.592 119.833 120.400 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 0.812 54.834 54.000 0.036 0.000 0.839 161 D CB -0.283 40.533 40.800 0.027 0.000 0.948 161 D HN 0.227 nan 8.370 nan 0.000 0.460 162 V N 0.931 120.865 119.914 0.033 0.000 2.343 162 V HA -0.247 3.873 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 1.958 64.276 62.300 0.030 0.000 1.036 162 V CB -0.851 30.988 31.823 0.026 0.000 0.654 162 V HN 0.235 nan 8.190 nan 0.000 0.451 163 T N 0.489 115.067 114.554 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 63.888 62.100 0.048 0.000 1.152 163 T CB -0.424 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 1.104 122.363 121.223 0.061 0.000 2.043 164 L HA -0.057 4.283 4.340 -0.000 0.000 0.212 164 L C 2.170 179.076 176.870 0.059 0.000 1.075 164 L CA 1.625 56.504 54.840 0.065 0.000 0.752 164 L CB -0.949 41.144 42.059 0.057 0.000 0.891 164 L HN 0.267 nan 8.230 nan 0.000 0.432 165 L N -0.971 120.280 121.223 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 1.399 56.263 54.840 0.041 0.000 0.752 165 L CB -0.474 41.603 42.059 0.031 0.000 0.899 165 L HN 0.247 nan 8.230 nan 0.000 0.433 166 K N -0.875 119.553 120.400 0.047 0.000 2.097 166 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 166 K C 2.076 178.717 176.600 0.068 0.000 1.050 166 K CA 1.659 57.974 56.287 0.048 0.000 0.938 166 K CB -0.142 32.380 32.500 0.036 0.000 0.718 166 K HN 0.277 nan 8.250 nan 0.000 0.442 167 T N 1.899 116.504 114.554 0.085 0.000 2.737 167 T HA -0.086 4.264 4.350 -0.000 0.000 0.265 167 T C 1.665 176.467 174.700 0.171 0.000 1.038 167 T CA 0.718 62.904 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 1.882 123.170 121.223 0.108 0.000 2.079 168 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 168 L C 2.385 179.292 176.870 0.062 0.000 1.081 168 L CA 1.654 56.537 54.840 0.072 0.000 0.752 168 L CB -1.223 40.861 42.059 0.042 0.000 0.896 168 L HN 0.359 nan 8.230 nan 0.000 0.433 169 D N -0.665 119.774 120.400 0.065 0.000 2.117 169 D HA -0.193 4.447 4.640 -0.000 0.000 0.198 169 D C 1.896 178.242 176.300 0.076 0.000 0.982 169 D CA 0.848 54.881 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 0.131 nan 8.370 nan 0.000 0.464 170 K N 0.711 121.181 120.400 0.116 0.000 2.097 170 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 170 K C 2.063 178.802 176.600 0.232 0.000 1.050 170 K CA 0.823 57.206 56.287 0.161 0.000 0.938 170 K CB -0.541 32.056 32.500 0.161 0.000 0.718 170 K HN 0.139 nan 8.250 nan 0.000 0.442 171 A N 0.906 123.870 122.820 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 1.555 53.625 52.037 0.056 0.000 0.623 171 A CB -0.622 18.326 19.000 -0.086 0.000 0.818 171 A HN 0.062 nan 8.150 nan 0.000 0.443 172 V N 0.053 119.953 119.914 -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 -0.016 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 0.243 120.661 120.400 0.030 0.000 2.155 173 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 173 K C 1.897 178.532 176.600 0.059 0.000 1.052 173 K CA 1.732 58.048 56.287 0.047 0.000 0.948 173 K CB -0.270 32.265 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 1.021 175.745 174.700 0.040 0.000 1.067 174 T CA 0.145 62.300 62.100 0.091 0.000 0.966 174 T CB 0.468 69.446 68.868 0.184 0.000 1.002 174 T HN 0.269 nan 8.240 nan 0.000 0.542 175 G N 0.999 109.784 108.800 -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 -0.008 174.792 174.900 -0.165 0.000 1.055 175 G CA 0.219 45.262 45.100 -0.095 0.000 0.922 175 G HN 0.706 nan 8.290 nan 0.000 0.503 176 S N -1.402 114.147 115.700 -0.252 0.000 2.739 176 S HA 0.817 5.287 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 -0.705 57.245 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 0.963 nan 8.310 nan 0.000 0.541 177 L N 1.936 122.903 121.223 -0.428 0.000 2.325 177 L HA 0.610 4.950 4.340 -0.000 0.000 0.281 177 L C -1.169 175.564 176.870 -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 43.214 42.059 -0.208 0.000 1.236 177 L HN 0.410 nan 8.230 nan 0.000 0.415 178 V N 6.410 126.253 119.914 -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 -0.108 62.192 62.300 -0.000 0.000 0.967 178 V CB 1.136 32.987 31.823 0.047 0.000 0.988 178 V HN 0.795 nan 8.190 nan 0.000 0.473 179 M N 5.206 124.853 119.600 0.079 0.000 2.508 179 M HA 0.723 5.203 4.480 -0.000 0.000 0.327 179 M C -0.891 175.423 176.300 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 34.911 32.600 0.055 0.000 1.693 179 M HN 0.463 nan 8.290 nan 0.000 0.452 180 V N 1.486 121.390 119.914 -0.018 0.000 2.851 180 V HA 0.371 4.491 4.120 -0.000 0.000 0.307 180 V C -1.755 174.247 176.094 -0.154 0.000 1.129 180 V CA -0.495 61.748 62.300 -0.094 0.000 0.932 180 V CB 2.164 33.975 31.823 -0.020 0.000 1.024 180 V HN 0.942 nan 8.190 nan 0.000 0.426 181 H N 5.798 124.654 119.070 -0.355 0.000 2.846 181 H HA 0.726 5.282 4.556 -0.000 0.000 0.278 181 H C 0.137 175.441 175.328 -0.039 0.000 1.117 181 H CA 0.378 56.295 56.048 -0.217 0.000 1.406 181 H CB 1.187 30.694 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 0.340 4.660 4.320 -0.000 0.000 0.327 182 A C -0.420 177.151 177.584 -0.021 0.000 1.431 182 A CA -0.479 51.556 52.037 -0.005 0.000 1.014 182 A CB 0.070 19.057 19.000 -0.022 0.000 1.143 182 A HN 0.894 nan 8.150 nan 0.000 0.532 183 E N 1.283 121.519 120.200 0.060 0.000 2.343 183 E HA 0.145 4.495 4.350 -0.000 0.000 0.278 183 E C -1.225 175.406 176.600 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 1.851 120.570 118.700 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 0.225 53.295 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 1.115 121.552 120.400 0.061 0.000 2.117 186 D HA -0.061 4.579 4.640 -0.000 0.000 0.197 186 D C 2.858 179.213 176.300 0.091 0.000 0.987 186 D CA 1.255 55.297 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 2.456 54.537 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 4.105 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 -1.501 118.990 120.400 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 1.877 55.961 54.000 0.139 0.000 0.836 189 D CB -0.565 40.302 40.800 0.112 0.000 0.951 189 D HN 0.629 nan 8.370 nan 0.000 0.449 190 Y N 1.452 121.775 120.300 0.038 0.000 2.081 190 Y HA -0.229 4.321 4.550 -0.000 0.000 0.280 190 Y C 2.285 178.181 175.900 -0.006 0.000 1.163 190 Y CA 1.560 59.666 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 -0.258 121.014 121.223 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 56.079 54.840 -0.067 0.000 0.760 191 L CB -0.516 41.613 42.059 0.117 0.000 0.910 191 L HN 0.162 nan 8.230 nan 0.000 0.437 192 R N 0.191 120.837 120.500 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 1.734 58.094 56.100 0.433 0.000 0.943 192 R CB -0.567 29.934 30.300 0.336 0.000 0.846 192 R HN 0.371 nan 8.270 nan 0.000 0.431 193 D N 0.580 121.019 120.400 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 -0.233 120.030 120.400 -0.229 0.000 2.063 194 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 194 K C 2.048 178.527 176.600 -0.203 0.000 1.048 194 K CA 0.906 56.992 56.287 -0.336 0.000 0.928 194 K CB -0.132 31.992 32.500 -0.627 0.000 0.713 194 K HN -0.049 nan 8.250 nan 0.000 0.442 195 F N 0.499 120.410 119.950 -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 0.870 58.818 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 -0.177 nan 8.300 nan 0.000 0.474 196 V N -0.133 119.911 119.914 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 1.658 64.006 62.300 0.081 0.000 1.049 196 V CB -1.447 30.371 31.823 -0.009 0.000 0.662 196 V HN 0.352 nan 8.190 nan 0.000 0.455 197 A N -0.351 122.461 122.820 -0.014 0.000 1.972 197 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 197 A C 2.030 179.595 177.584 -0.033 0.000 1.169 197 A CA 1.737 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 0.633 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 0.279 4.629 4.350 -0.000 0.000 0.193 198 E C 1.064 177.649 176.600 -0.025 0.000 1.074 198 E CA 0.249 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 2.027 110.814 108.800 -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 0.019 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 1.036 121.362 120.400 -0.122 0.000 2.273 200 K HA 0.445 4.765 4.320 -0.000 0.000 0.287 200 K C 1.260 177.790 176.600 -0.116 0.000 1.089 200 K CA 0.463 56.517 56.287 -0.388 0.000 0.909 200 K CB 0.651 32.469 32.500 -1.136 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 61.881 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 0.386 nan 8.240 nan 0.000 0.529 202 A N 2.671 125.755 122.820 0.441 0.000 2.429 202 A HA 0.505 4.825 4.320 -0.000 0.000 0.242 202 A C -0.983 176.733 177.584 0.220 0.000 1.088 202 A CA -1.101 51.122 52.037 0.309 0.000 0.784 202 A CB -0.014 19.103 19.000 0.195 0.000 1.038 202 A HN 0.151 nan 8.150 nan 0.000 0.501 203 P HA -0.191 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 1.420 64.535 63.100 0.024 0.000 0.843 203 P CB -0.178 31.493 31.700 -0.049 0.000 0.787 204 I N -2.696 117.689 120.570 -0.309 0.000 2.248 204 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 204 I C 1.799 177.467 176.117 -0.749 0.000 1.107 204 I CA 1.658 62.651 61.300 -0.512 0.000 1.373 204 I CB -1.143 36.458 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 -0.202 4.348 4.550 -0.000 0.000 0.294 205 Y C 2.582 177.763 175.900 -1.198 0.000 1.142 205 Y CA 1.304 58.697 58.100 -1.177 0.000 1.314 205 Y CB -0.997 36.558 38.460 -1.508 0.000 0.991 205 Y HN 0.291 nan 8.280 nan 0.000 0.555 206 H N -0.231 118.364 119.070 -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 1.441 57.304 56.048 -0.308 0.000 1.342 206 H CB -0.065 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 0.742 123.363 122.820 -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 1.250 53.120 52.037 -0.279 0.000 0.611 207 A CB -0.846 18.036 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 2.720 179.717 176.870 0.212 0.000 1.103 208 L CA 1.494 56.298 54.840 -0.059 0.000 0.769 208 L CB -0.587 41.361 42.059 -0.185 0.000 0.908 208 L HN 0.594 nan 8.230 nan 0.000 0.438 209 S N 0.486 116.276 115.700 0.150 0.000 2.515 209 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 209 S C 1.059 175.764 174.600 0.175 0.000 0.987 209 S CA -0.047 58.367 58.200 0.357 0.000 0.936 209 S CB -0.163 63.260 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 -3.349 172.944 176.300 -0.012 0.000 1.624 210 R CA -1.550 54.558 56.100 0.013 0.000 1.655 210 R CB 0.334 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 -2.003 175.294 177.300 -0.004 0.000 1.250 211 P CA -1.131 61.974 63.100 0.009 0.000 0.793 211 P CB 0.920 32.641 31.700 0.035 0.000 1.011 212 P HA -0.208 nan 4.420 nan 0.000 0.219 212 P C 1.766 179.056 177.300 -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 31.543 31.700 -0.017 0.000 0.788 213 R N -0.356 120.140 120.500 -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 -0.007 0.000 1.135 213 R CA 1.309 57.406 56.100 -0.006 0.000 0.967 213 R CB -1.383 28.917 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 -0.015 120.169 120.200 -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 1.143 57.516 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 1.890 124.692 122.820 -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 1.957 53.980 52.037 -0.024 0.000 0.629 216 A CB -0.855 18.133 19.000 -0.020 0.000 0.826 216 A HN 0.386 nan 8.150 nan 0.000 0.447 217 E N 0.336 120.528 120.200 -0.014 0.000 2.033 217 E HA -0.222 4.128 4.350 -0.000 0.000 0.199 217 E C 2.285 178.881 176.600 -0.006 0.000 1.011 217 E CA 1.778 58.172 56.400 -0.010 0.000 0.815 217 E CB -0.594 29.101 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 2.526 180.110 177.584 -0.001 0.000 1.188 218 A CA 2.603 54.644 52.037 0.006 0.000 0.631 218 A CB -1.174 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 0.349 114.895 114.554 -0.012 0.000 2.652 219 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 219 T C 2.242 176.934 174.700 -0.014 0.000 1.039 219 T CA 1.997 64.086 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 1.494 124.306 122.820 -0.014 0.000 1.908 220 A HA -0.164 4.156 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 2.182 54.211 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 -0.377 120.121 120.500 -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 1.739 57.840 56.100 0.002 0.000 0.951 221 R CB -0.526 29.778 30.300 0.007 0.000 0.851 221 R HN 0.421 nan 8.270 nan 0.000 0.434 222 A N 0.955 123.779 122.820 0.006 0.000 1.865 222 A HA -0.172 4.148 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 1.672 53.714 52.037 0.009 0.000 0.623 222 A CB -0.756 18.248 19.000 0.007 0.000 0.826 222 A HN 0.384 nan 8.150 nan 0.000 0.444 223 L N -0.851 120.370 121.223 -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 53.382 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 -1.357 40.712 42.059 0.017 0.000 0.896 225 L HN 0.418 nan 8.230 nan 0.000 0.432 226 A N -1.052 121.771 122.820 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 1.737 53.774 52.037 0.000 0.000 0.623 226 A CB -0.537 18.460 19.000 -0.004 0.000 0.818 226 A HN 0.494 nan 8.150 nan 0.000 0.443 227 E N -0.367 119.830 120.200 -0.004 0.000 2.077 227 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 227 E C 1.852 178.451 176.600 -0.001 0.000 0.989 227 E CA 1.269 57.666 56.400 -0.005 0.000 0.800 227 E CB -0.124 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 0.942 62.244 61.300 0.004 0.000 1.357 228 I CB -0.984 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 0.366 120.284 119.914 0.006 0.000 2.809 229 V HA -0.122 3.998 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 0.901 63.205 62.300 0.007 0.000 1.102 229 V CB -1.178 30.651 31.823 0.011 0.000 0.705 229 V HN 0.695 nan 8.190 nan 0.000 0.475 230 N N -0.163 118.535 118.700 -0.002 0.000 2.753 230 N HA -0.165 4.575 4.740 -0.000 0.000 0.252 230 N C -0.400 175.101 175.510 -0.016 0.000 1.071 230 N CA 0.214 53.261 53.050 -0.005 0.000 0.690 230 N CB -0.876 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 1.131 123.937 122.820 -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 1.740 20.715 19.000 -0.042 0.000 1.312 231 A HN 0.223 nan 8.150 nan 0.000 0.414 232 P HA 0.523 nan 4.420 nan 0.000 0.278 232 P C -0.827 176.442 177.300 -0.052 0.000 1.238 232 P CA 0.038 63.092 63.100 -0.076 0.000 0.794 232 P CB 1.420 33.043 31.700 -0.128 0.000 0.955 233 I N 2.132 122.693 120.570 -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 59.969 61.300 0.023 0.000 1.014 233 I CB 2.457 40.464 38.000 0.013 0.000 1.242 233 I HN 0.245 nan 8.210 nan 0.000 0.430 234 Y N 7.212 127.487 120.300 -0.041 0.000 2.326 234 Y HA 0.574 5.124 4.550 -0.000 0.000 0.329 234 Y C -1.247 174.638 175.900 -0.025 0.000 0.973 234 Y CA -0.729 57.357 58.100 -0.023 0.000 1.162 234 Y CB 1.165 39.627 38.460 0.004 0.000 1.147 234 Y HN 0.381 nan 8.280 nan 0.000 0.456 235 I N 7.678 128.129 120.570 -0.198 0.000 2.312 235 I HA 0.193 4.363 4.170 -0.000 0.000 0.291 235 I C -0.022 175.939 176.117 -0.260 0.000 1.031 235 I CA -0.497 60.707 61.300 -0.159 0.000 1.293 235 I CB 0.773 38.701 38.000 -0.120 0.000 1.403 235 I HN 0.470 nan 8.210 nan 0.000 0.484 236 V N 4.433 124.243 119.914 -0.174 0.000 3.003 236 V HA 0.325 4.445 4.120 -0.000 0.000 0.305 236 V C 0.180 176.040 176.094 -0.390 0.000 1.078 236 V CA -0.674 61.497 62.300 -0.215 0.000 1.083 236 V CB 0.367 32.016 31.823 -0.291 0.000 1.039 236 V HN 1.030 nan 8.190 nan 0.000 0.481 237 H N 0.309 119.397 119.070 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 2.737 122.521 119.914 -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 0.722 62.906 62.300 -0.193 0.000 1.008 238 V CB 1.208 33.010 31.823 -0.037 0.000 0.990 238 V HN 1.015 nan 8.190 nan 0.000 0.477 239 T N -0.067 114.251 114.554 -0.392 0.000 3.003 239 T HA 0.176 4.526 4.350 -0.000 0.000 0.261 239 T C 0.344 174.931 174.700 -0.187 0.000 1.003 239 T CA 0.400 62.189 62.100 -0.519 0.000 0.917 239 T CB 0.020 68.343 68.868 -0.908 0.000 1.084 239 T HN 0.801 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 -0.575 58.425 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 1.020 121.222 120.200 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 2.376 58.778 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 0.676 120.868 120.200 -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 1.537 57.927 56.400 -0.016 0.000 0.801 242 E CB -0.540 29.150 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 0.775 58.960 58.200 -0.024 0.000 0.972 243 S CB -0.515 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 2.283 123.509 121.223 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 2.178 57.026 54.840 0.013 0.000 0.752 244 L CB -1.125 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 -0.818 119.365 120.200 -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 0.084 120.267 120.200 -0.029 0.000 2.106 246 E HA -0.136 4.214 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 0.755 57.139 56.400 -0.028 0.000 0.806 246 E CB -0.202 29.484 29.700 -0.023 0.000 0.750 246 E HN 0.207 nan 8.360 nan 0.000 0.458 247 V N 1.252 121.144 119.914 -0.036 0.000 2.295 247 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 247 V C 2.416 178.473 176.094 -0.061 0.000 1.049 247 V CA 1.766 64.038 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 -0.323 119.235 119.600 -0.071 0.000 2.108 248 M HA -0.146 4.334 4.480 -0.000 0.000 0.261 248 M C 2.215 178.481 176.300 -0.056 0.000 1.066 248 M CA 1.808 57.062 55.300 -0.077 0.000 1.107 248 M CB -0.684 31.866 32.600 -0.082 0.000 1.356 248 M HN 0.184 nan 8.290 nan 0.000 0.406 249 R N -0.952 119.521 120.500 -0.045 0.000 2.081 249 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 249 R C 2.201 178.481 176.300 -0.033 0.000 1.131 249 R CA 1.406 57.485 56.100 -0.035 0.000 0.960 249 R CB -0.791 29.492 30.300 -0.029 0.000 0.856 249 R HN 0.437 nan 8.270 nan 0.000 0.436 250 A N 1.742 124.541 122.820 -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 53.490 52.037 -0.030 0.000 0.620 250 A CB -0.321 18.661 19.000 -0.031 0.000 0.822 250 A HN 0.203 nan 8.150 nan 0.000 0.443 251 K N -0.077 120.297 120.400 -0.043 0.000 2.063 251 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 251 K C 2.302 178.879 176.600 -0.038 0.000 1.048 251 K CA 1.607 57.867 56.287 -0.045 0.000 0.928 251 K CB -0.222 32.241 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 1.560 176.145 174.600 -0.025 0.000 1.021 252 S CA 0.931 59.111 58.200 -0.032 0.000 0.974 252 S CB -0.068 63.112 63.200 -0.032 0.000 0.800 252 S HN 0.281 nan 8.310 nan 0.000 0.484 253 R N 0.373 120.858 120.500 -0.024 0.000 2.307 253 R HA 0.096 4.436 4.340 -0.000 0.000 0.199 253 R C 1.531 177.821 176.300 -0.017 0.000 1.000 253 R CA 0.659 56.748 56.100 -0.019 0.000 1.023 253 R CB -0.152 30.138 30.300 -0.017 0.000 0.908 253 R HN 0.495 nan 8.270 nan 0.000 0.473 254 G N 0.510 109.298 108.800 -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 0.168 175.059 174.900 -0.015 0.000 0.990 254 G CA -0.179 44.911 45.100 -0.016 0.000 0.646 254 G HN 0.118 nan 8.290 nan 0.000 0.517 255 V N 1.390 121.293 119.914 -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 0.027 62.316 62.300 -0.018 0.000 1.055 255 V CB 1.003 32.814 31.823 -0.020 0.000 0.969 255 V HN 0.366 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 0.216 176.500 176.300 -0.026 0.000 1.677 256 R CA -0.027 56.061 56.100 -0.020 0.000 1.351 256 R CB -0.011 30.279 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 -0.235 177.319 177.584 -0.050 0.000 1.202 257 A CA -0.582 51.432 52.037 -0.037 0.000 0.837 257 A CB 0.636 19.611 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 2.105 44.158 42.059 -0.010 0.000 1.334 258 L HN 0.841 nan 8.230 nan 0.000 0.427 259 A N 1.226 123.885 122.820 -0.268 0.000 2.602 259 A HA 0.837 5.157 4.320 -0.000 0.000 0.290 259 A C -1.552 175.914 177.584 -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 1.825 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 -0.882 113.249 114.554 -0.704 0.000 2.804 261 T HA 0.627 4.977 4.350 -0.000 0.000 0.290 261 T C -1.023 173.542 174.700 -0.226 0.000 1.099 261 T CA -0.636 61.120 62.100 -0.573 0.000 1.011 261 T CB 1.244 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 1.325 120.569 119.300 -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 -0.230 0.000 1.191 262 C CA -0.607 58.345 59.018 -0.110 0.000 1.517 262 C CB 1.100 28.797 27.740 -0.073 0.000 2.102 262 C HN 1.090 nan 8.230 nan 0.000 0.479 263 T N 1.856 116.367 114.554 -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 -0.599 68.332 68.868 0.105 0.000 0.856 263 T HN 0.934 nan 8.240 nan 0.000 0.449 264 H N -0.195 118.861 119.070 -0.023 0.000 2.489 264 H HA -0.067 4.489 4.556 -0.000 0.000 0.293 264 H C 1.642 176.869 175.328 -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 28.458 29.762 -0.538 0.000 1.386 264 H HN 0.487 nan 8.280 nan 0.000 0.551 265 Y N 0.870 120.963 120.300 -0.345 0.000 2.578 265 Y HA 0.167 4.717 4.550 -0.000 0.000 0.297 265 Y C 2.041 177.830 175.900 -0.186 0.000 1.176 265 Y CA 0.153 58.141 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 -0.677 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 -1.253 118.807 120.300 -0.401 0.000 2.524 267 Y HA 0.315 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 -0.574 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 54.429 54.840 0.412 0.000 0.806 268 L CB 1.653 43.972 42.059 0.434 0.000 1.244 268 L HN 0.052 nan 8.230 nan 0.000 0.447 269 T N -3.293 111.407 114.554 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 -0.912 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 0.341 120.745 120.400 0.006 0.000 2.281 270 K HA -0.164 4.156 4.320 -0.000 0.000 0.203 270 K C 1.192 177.733 176.600 -0.098 0.000 1.046 270 K CA 1.624 57.877 56.287 -0.056 0.000 0.938 270 K CB -0.266 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 1.526 121.675 120.200 -0.084 0.000 2.265 271 E HA -0.131 4.219 4.350 -0.000 0.000 0.196 271 E C 1.344 177.864 176.600 -0.133 0.000 0.996 271 E CA 1.077 57.418 56.400 -0.099 0.000 0.832 271 E CB -0.164 29.494 29.700 -0.071 0.000 0.756 271 E HN 0.379 nan 8.360 nan 0.000 0.491 272 D N -0.346 119.944 120.400 -0.183 0.000 2.218 272 D HA -0.110 4.530 4.640 -0.000 0.000 0.204 272 D C 1.168 177.320 176.300 -0.248 0.000 0.976 272 D CA 0.627 54.411 54.000 -0.359 0.000 0.853 272 D CB 0.107 40.493 40.800 -0.689 0.000 0.939 272 D HN 0.183 nan 8.370 nan 0.000 0.481 273 L N 0.773 121.909 121.223 -0.144 0.000 2.622 273 L HA -0.023 4.316 4.340 -0.000 0.000 0.233 273 L C 1.727 178.537 176.870 -0.100 0.000 1.156 273 L CA 0.953 55.740 54.840 -0.088 0.000 0.866 273 L CB -0.210 41.777 42.059 -0.121 0.000 0.980 273 L HN -0.056 nan 8.230 nan 0.000 0.448 274 E N -0.823 119.313 120.200 -0.107 0.000 2.481 274 E HA 0.112 4.462 4.350 -0.000 0.000 0.198 274 E C 0.386 176.955 176.600 -0.051 0.000 1.027 274 E CA -0.270 56.078 56.400 -0.087 0.000 0.900 274 E CB 0.376 30.017 29.700 -0.099 0.000 0.993 274 E HN 0.366 nan 8.360 nan 0.000 0.482 275 R N 2.951 123.420 120.500 -0.052 0.000 2.583 275 R HA 0.012 4.352 4.340 -0.000 0.000 0.274 275 R C -2.085 174.220 176.300 0.010 0.000 0.998 275 R CA -0.759 55.326 56.100 -0.026 0.000 1.081 275 R CB -0.204 30.085 30.300 -0.018 0.000 0.940 275 R HN 0.043 nan 8.270 nan 0.000 0.413 276 P HA -0.113 nan 4.420 nan 0.000 0.271 276 P C -0.766 176.590 177.300 0.092 0.000 1.233 276 P CA 0.017 63.148 63.100 0.052 0.000 0.789 276 P CB 0.457 32.180 31.700 0.039 0.000 0.951 277 D N -0.160 120.315 120.400 0.125 0.000 2.746 277 D HA -0.245 4.395 4.640 -0.000 0.000 0.236 277 D C 0.331 176.831 176.300 0.333 0.000 1.129 277 D CA 0.765 54.874 54.000 0.182 0.000 0.691 277 D CB -1.894 38.993 40.800 0.145 0.000 1.077 277 D HN 0.560 nan 8.370 nan 0.000 0.432 278 F N -0.867 119.150 119.950 0.112 0.000 2.973 278 F HA -0.349 4.178 4.527 -0.000 0.000 0.299 278 F C 1.344 177.307 175.800 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 38.443 39.000 0.125 0.000 1.440 278 F HN 0.122 nan 8.300 nan 0.000 0.367 279 E N 0.063 120.332 120.200 0.116 0.000 2.110 279 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 279 E C 2.467 178.966 176.600 -0.168 0.000 0.988 279 E CA 1.132 57.452 56.400 -0.134 0.000 0.804 279 E CB -0.767 28.884 29.700 -0.081 0.000 0.745 279 E HN 0.641 nan 8.360 nan 0.000 0.458 280 G N 1.297 110.058 108.800 -0.064 0.000 2.499 280 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.221 280 G HA3 -0.254 3.706 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 1.090 46.189 45.100 -0.001 0.000 0.749 280 G HN 0.372 nan 8.290 nan 0.000 0.568 281 A N 0.856 123.411 122.820 -0.442 0.000 1.978 281 A HA -0.041 4.279 4.320 -0.000 0.000 0.220 281 A C 2.280 179.648 177.584 -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 -1.468 118.618 120.400 -0.523 0.000 2.152 282 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 282 K C 0.670 176.891 176.600 -0.631 0.000 1.048 282 K CA 1.538 57.342 56.287 -0.805 0.000 0.933 282 K CB -0.281 31.315 32.500 -1.506 0.000 0.721 282 K HN 0.704 nan 8.250 nan 0.000 0.447 283 Y N 0.032 120.242 120.300 -0.149 0.000 2.495 283 Y HA 0.093 4.643 4.550 -0.000 0.000 0.293 283 Y C 0.241 175.829 175.900 -0.521 0.000 1.186 283 Y CA -0.380 57.617 58.100 -0.173 0.000 1.266 283 Y CB 0.316 38.676 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 -0.386 175.622 176.094 -0.143 0.000 1.160 284 V CA -0.323 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 1.395 121.460 119.950 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 -1.269 56.889 58.000 0.263 0.000 0.965 285 F CB 1.507 40.597 39.000 0.150 0.000 1.351 285 F HN -0.010 nan 8.300 nan 0.000 0.487 286 T N 1.561 116.566 114.554 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 2.121 71.368 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 -2.556 174.951 177.300 0.344 0.000 1.244 287 P CA -1.171 61.971 63.100 0.070 0.000 0.793 287 P CB -0.278 31.311 31.700 -0.185 0.000 0.984 288 P HA 0.080 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 0.065 63.243 63.100 0.131 0.000 0.780 288 P CB 0.170 31.819 31.700 -0.086 0.000 0.898 289 A N 2.902 125.876 122.820 0.256 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 0.229 0.000 1.069 289 A CA 0.224 52.512 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 1.077 121.727 120.500 0.250 0.000 1.734 290 R HA 0.746 5.086 4.340 -0.000 0.000 0.117 290 R C 0.472 176.782 176.300 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 29.623 30.300 0.083 0.000 1.324 290 R HN 0.867 nan 8.270 nan 0.000 0.640 291 A N 0.087 122.868 122.820 -0.066 0.000 2.435 291 A HA 0.436 4.756 4.320 -0.000 0.000 0.296 291 A C 0.582 177.927 177.584 -0.398 0.000 1.147 291 A CA -0.526 51.415 52.037 -0.161 0.000 0.775 291 A CB 1.378 20.321 19.000 -0.095 0.000 1.340 291 A HN 0.415 nan 8.150 nan 0.000 0.427 292 K N 0.066 120.225 120.400 -0.400 0.000 2.103 292 K HA -0.207 4.113 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 2.104 58.114 56.287 -0.462 0.000 0.930 292 K CB -0.219 32.199 32.500 -0.136 0.000 0.716 292 K HN 0.718 nan 8.250 nan 0.000 0.444 293 K N 0.998 121.333 120.400 -0.108 0.000 2.209 293 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 293 K C 1.243 177.844 176.600 0.003 0.000 1.048 293 K CA 1.803 58.075 56.287 -0.026 0.000 0.940 293 K CB -0.048 32.439 32.500 -0.020 0.000 0.729 293 K HN 0.071 nan 8.250 nan 0.000 0.451 294 D N 0.696 121.075 120.400 -0.034 0.000 2.183 294 D HA -0.090 4.550 4.640 -0.000 0.000 0.203 294 D C 1.678 178.061 176.300 0.139 0.000 0.969 294 D CA 1.008 55.028 54.000 0.034 0.000 0.842 294 D CB -0.172 40.642 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 1.586 177.040 175.328 0.209 0.000 1.087 295 H CA 0.813 56.923 56.048 0.104 0.000 1.319 295 H CB 0.317 30.171 29.762 0.154 0.000 1.379 295 H HN 0.057 nan 8.280 nan 0.000 0.501 296 D N 0.486 121.068 120.400 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 0.681 54.829 54.000 0.246 0.000 0.827 296 D CB -0.489 40.393 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 2.698 178.862 176.094 0.115 0.000 1.057 297 V CA 1.357 63.713 62.300 0.094 0.000 1.032 297 V CB -0.533 31.327 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 -0.194 4.146 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 2.064 56.995 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 0.478 121.829 121.300 0.086 0.000 2.338 299 W HA -0.195 4.465 4.660 -0.000 0.000 0.304 299 W C 2.618 179.157 176.519 0.033 0.000 1.212 299 W CA 0.656 58.028 57.345 0.046 0.000 1.264 299 W CB -0.320 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 0.213 119.065 118.700 0.253 0.000 2.120 300 N HA -0.147 4.593 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 1.840 54.966 53.050 0.126 0.000 0.852 300 N CB -1.085 37.447 38.487 0.076 0.000 1.003 300 N HN 0.130 nan 8.380 nan 0.000 0.424 301 A N 1.105 123.939 122.820 0.023 0.000 1.933 301 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 301 A C 2.126 179.654 177.584 -0.093 0.000 1.175 301 A CA 0.924 52.881 52.037 -0.134 0.000 0.628 301 A CB -0.512 18.294 19.000 -0.324 0.000 0.814 301 A HN 0.101 nan 8.150 nan 0.000 0.444 302 L N -0.261 121.013 121.223 0.085 0.000 1.994 302 L HA -0.115 4.224 4.340 -0.000 0.000 0.208 302 L C 2.522 179.454 176.870 0.102 0.000 1.071 302 L CA 2.191 57.120 54.840 0.149 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 -0.403 120.172 120.500 0.126 0.000 2.159 303 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 303 R C 1.480 177.796 176.300 0.027 0.000 1.131 303 R CA 1.280 57.428 56.100 0.081 0.000 0.982 303 R CB -0.042 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 -0.428 118.272 118.700 -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 1.003 39.457 38.487 -0.055 0.000 0.970 304 N HN 0.455 nan 8.380 nan 0.000 0.462 305 G N 0.581 109.355 108.800 -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 -0.557 119.241 119.914 -0.193 0.000 2.283 306 V HA 0.149 4.269 4.120 -0.000 0.000 0.243 306 V C 1.679 177.597 176.094 -0.294 0.000 1.039 306 V CA 1.592 63.694 62.300 -0.330 0.000 1.016 306 V CB -0.511 30.957 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 1.527 177.292 175.800 -0.059 0.000 1.121 307 F CA -0.810 57.140 58.000 -0.083 0.000 1.183 307 F CB 0.232 39.180 39.000 -0.087 0.000 1.207 307 F HN -0.008 nan 8.300 nan 0.000 0.555 308 E N -0.134 120.175 120.200 0.182 0.000 2.371 308 E HA 0.028 4.378 4.350 -0.000 0.000 0.194 308 E C 0.750 177.432 176.600 0.136 0.000 1.012 308 E CA 0.579 57.055 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 0.133 0.000 2.652 309 T HA 0.241 4.591 4.350 -0.000 0.000 0.303 309 T C -1.948 172.755 174.700 0.006 0.000 1.738 309 T CA -0.610 61.539 62.100 0.081 0.000 0.969 309 T CB 0.986 69.941 68.868 0.144 0.000 1.778 309 T HN -0.249 nan 8.240 nan 0.000 0.494 310 V N 3.514 123.413 119.914 -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 -0.405 61.850 62.300 -0.075 0.000 0.820 310 V CB 0.690 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 3.079 118.795 115.700 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 0.049 0.000 1.152 311 S CA 0.122 58.365 58.200 0.073 0.000 1.010 311 S CB 1.674 64.984 63.200 0.184 0.000 1.104 311 S HN 0.786 nan 8.310 nan 0.000 0.547 312 S N -1.116 114.622 115.700 0.063 0.000 2.527 312 S HA 0.145 4.615 4.470 -0.000 0.000 0.227 312 S C 0.297 174.926 174.600 0.048 0.000 1.059 312 S CA 0.729 58.977 58.200 0.081 0.000 0.919 312 S CB -0.732 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 1.420 121.761 120.400 -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 54.535 54.000 -0.182 0.000 0.668 313 D CB -2.432 38.231 40.800 -0.228 0.000 1.060 313 D HN 0.817 nan 8.370 nan 0.000 0.429 314 H N -0.081 118.995 119.070 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 0.214 29.948 29.762 -0.047 0.000 1.493 314 H HN 0.259 nan 8.280 nan 0.000 0.559 315 C N 3.185 122.128 119.300 -0.595 0.000 2.971 315 C HA 0.567 5.027 4.460 -0.000 0.000 0.310 315 C C -0.674 173.821 174.990 -0.825 0.000 1.285 315 C CA -0.689 57.993 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 -0.052 115.107 115.700 -0.902 0.000 2.389 316 S HA 0.436 4.906 4.470 -0.000 0.000 0.201 316 S C -1.488 172.742 174.600 -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 62.733 63.200 -0.419 0.000 1.130 316 S HN 0.786 nan 8.310 nan 0.000 0.465 317 W N 3.050 124.359 121.300 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 -1.175 56.252 57.345 0.137 0.000 1.380 317 W CB 0.815 30.326 29.460 0.085 0.000 1.235 317 W HN 0.388 nan 8.180 nan 0.000 0.409 318 L N 3.717 125.423 121.223 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 0.547 nan 8.230 nan 0.000 0.498 319 F N 3.304 123.424 119.950 0.283 0.000 2.134 319 F HA -0.186 4.341 4.527 -0.000 0.000 0.299 319 F C 2.199 178.058 175.800 0.098 0.000 1.097 319 F CA 1.859 59.911 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 -0.418 119.965 120.400 -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 1.026 57.213 56.287 -0.166 0.000 0.947 320 K CB -0.973 31.495 32.500 -0.053 0.000 0.744 320 K HN 0.276 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 46.023 45.100 -0.331 0.000 0.771 321 G HN 0.371 nan 8.290 nan 0.000 0.551 322 H N -0.173 118.964 119.070 0.111 0.000 2.422 322 H HA 0.182 4.738 4.556 -0.000 0.000 0.303 322 H C 2.443 177.794 175.328 0.037 0.000 1.033 322 H CA 0.605 56.712 56.048 0.098 0.000 1.335 322 H CB -0.084 29.833 29.762 0.258 0.000 1.458 322 H HN 0.130 nan 8.280 nan 0.000 0.556 323 K N 1.330 121.854 120.400 0.207 0.000 2.152 323 K HA -0.125 4.195 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 0.614 57.001 56.287 0.167 0.000 0.933 323 K CB -0.279 32.324 32.500 0.173 0.000 0.721 323 K HN 0.324 nan 8.250 nan 0.000 0.447 324 D N 1.293 121.731 120.400 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 -0.102 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 -0.177 120.296 120.500 -0.044 0.000 4.559 325 R HA 0.264 4.604 4.340 -0.000 0.000 0.177 325 R C 0.712 176.981 176.300 -0.051 0.000 1.875 325 R CA 0.459 56.522 56.100 -0.062 0.000 1.509 325 R CB -0.455 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 1.394 110.167 108.800 -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 0.710 175.628 174.900 0.030 0.000 0.646 326 G CA -0.663 44.456 45.100 0.033 0.000 0.852 326 G HN 0.350 nan 8.290 nan 0.000 0.640 327 R N 0.544 120.838 120.500 -0.344 0.000 2.341 327 R HA 0.049 4.389 4.340 -0.000 0.000 0.213 327 R C 0.752 176.922 176.300 -0.217 0.000 1.082 327 R CA 0.860 56.552 56.100 -0.680 0.000 1.017 327 R CB 0.076 29.864 30.300 -0.853 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 -0.985 174.516 175.510 -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 39.702 38.487 -0.073 0.000 1.148 328 N HN 0.011 nan 8.380 nan 0.000 0.511 329 D N 0.211 120.610 120.400 -0.002 0.000 2.296 329 D HA 0.009 4.649 4.640 -0.000 0.000 0.224 329 D C 0.717 176.964 176.300 -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 2.809 122.811 119.950 0.088 0.000 2.225 330 F HA -0.115 4.412 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 0.929 58.983 58.000 0.091 0.000 1.327 330 F CB -0.478 38.600 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 -0.710 0.000 2.115 331 R HA 0.029 4.369 4.340 -0.000 0.000 0.230 331 R C 2.393 178.557 176.300 -0.227 0.000 1.111 331 R CA 1.020 56.871 56.100 -0.415 0.000 0.976 331 R CB -0.624 29.357 30.300 -0.533 0.000 0.870 331 R HN 0.481 nan 8.270 nan 0.000 0.445 332 A N 1.008 123.693 122.820 -0.226 0.000 2.169 332 A HA 0.084 4.404 4.320 -0.000 0.000 0.212 332 A C 0.946 178.423 177.584 -0.179 0.000 1.153 332 A CA 0.068 51.972 52.037 -0.221 0.000 0.756 332 A CB -0.092 18.792 19.000 -0.194 0.000 0.813 332 A HN 0.104 nan 8.150 nan 0.000 0.471 333 I N 2.880 123.388 120.570 -0.102 0.000 2.581 333 I HA 0.088 4.258 4.170 -0.000 0.000 0.285 333 I C -1.998 173.994 176.117 -0.209 0.000 1.129 333 I CA -1.630 59.617 61.300 -0.088 0.000 1.397 333 I CB 0.657 38.642 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 -0.841 176.229 177.300 -0.382 0.000 1.209 334 P CA 0.123 62.852 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 1.633 120.224 118.700 -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 53.279 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 -1.858 173.210 174.900 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 2.202 125.047 122.820 0.040 0.000 2.539 337 A HA 1.013 5.333 4.320 -0.000 0.000 0.296 337 A C -2.885 174.500 177.584 -0.332 0.000 1.073 337 A CA -1.318 50.655 52.037 -0.106 0.000 0.700 337 A CB 2.650 21.595 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 0.315 63.195 63.100 -0.366 0.000 0.811 338 P CB 1.681 33.162 31.700 -0.365 0.000 1.035 339 G N -0.106 108.894 108.800 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 0.728 175.719 174.900 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 -0.091 4.029 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 -0.655 119.498 120.200 -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 1.083 57.471 56.400 -0.019 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 0.388 120.604 120.200 0.027 0.000 2.358 342 E HA -0.085 4.265 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 0.167 56.550 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 0.904 121.395 120.500 -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 1.866 57.972 56.100 0.010 0.000 0.928 343 R CB -0.520 29.797 30.300 0.029 0.000 0.873 343 R HN 0.212 nan 8.270 nan 0.000 0.434 344 L N 0.037 121.373 121.223 0.188 0.000 1.989 344 L HA -0.268 4.072 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 1.930 56.996 54.840 0.376 0.000 0.749 344 L CB -0.616 41.734 42.059 0.485 0.000 0.890 344 L HN 0.459 nan 8.230 nan 0.000 0.431 345 M N -1.234 118.686 119.600 0.533 0.000 2.082 345 M HA -0.271 4.209 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 1.736 57.339 55.300 0.505 0.000 1.102 345 M CB -0.307 32.437 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 2.254 178.737 176.300 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 -0.466 0.000 1.348 346 M HN 0.154 nan 8.290 nan 0.000 0.407 347 V N -0.840 119.288 119.914 0.357 0.000 2.427 347 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 347 V C 2.258 178.664 176.094 0.520 0.000 1.051 347 V CA 1.513 64.107 62.300 0.490 0.000 1.048 347 V CB -1.057 30.982 31.823 0.360 0.000 0.666 347 V HN 0.358 nan 8.190 nan 0.000 0.456 348 Y N 1.165 121.636 120.300 0.284 0.000 2.274 348 Y HA -0.227 4.323 4.550 -0.000 0.000 0.290 348 Y C 2.578 178.452 175.900 -0.043 0.000 1.145 348 Y CA 1.451 59.404 58.100 -0.244 0.000 1.203 348 Y CB -0.106 38.042 38.460 -0.519 0.000 0.984 348 Y HN 0.256 nan 8.280 nan 0.000 0.533 349 Q N -0.346 119.532 119.800 0.130 0.000 2.291 349 Q HA -0.106 4.234 4.340 -0.000 0.000 0.206 349 Q C 2.442 178.383 176.000 -0.099 0.000 0.976 349 Q CA 1.165 57.002 55.803 0.058 0.000 0.875 349 Q CB -0.975 27.893 28.738 0.216 0.000 0.927 349 Q HN 0.648 nan 8.270 nan 0.000 0.450 350 G N 0.704 109.457 108.800 -0.078 0.000 2.443 350 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.219 350 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.219 350 G C 1.528 176.217 174.900 -0.351 0.000 1.131 350 G CA 0.953 45.810 45.100 -0.405 0.000 0.775 350 G HN 0.391 nan 8.290 nan 0.000 0.547 351 V N -0.503 119.189 119.914 -0.371 0.000 2.591 351 V HA 0.006 4.126 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 0.549 119.016 118.700 -0.387 0.000 2.223 352 N HA -0.111 4.629 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 1.552 54.473 53.050 -0.216 0.000 0.863 352 N CB -0.082 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 56.126 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 2.111 110.802 108.800 -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 -0.861 119.466 120.500 -0.288 0.000 2.081 355 R HA 0.133 4.473 4.340 -0.000 0.000 0.235 355 R C 1.009 177.228 176.300 -0.136 0.000 1.131 355 R CA 1.458 57.352 56.100 -0.343 0.000 0.960 355 R CB -0.169 29.589 30.300 -0.903 0.000 0.856 355 R HN 0.570 nan 8.270 nan 0.000 0.436 356 I N -0.808 119.693 120.570 -0.116 0.000 2.865 356 I HA 0.078 4.248 4.170 -0.000 0.000 0.302 356 I C -0.281 175.820 176.117 -0.026 0.000 1.140 356 I CA -0.717 60.596 61.300 0.022 0.000 1.021 356 I CB 2.081 40.195 38.000 0.190 0.000 1.233 356 I HN 0.027 nan 8.210 nan 0.000 0.427 357 S N 4.943 120.645 115.700 0.004 0.000 2.645 357 S HA 0.235 4.705 4.470 -0.000 0.000 0.266 357 S C 0.996 175.589 174.600 -0.012 0.000 1.258 357 S CA -0.288 57.903 58.200 -0.016 0.000 0.990 357 S CB 0.909 64.109 63.200 0.000 0.000 0.967 357 S HN 0.734 nan 8.310 nan 0.000 0.556 358 L N 1.513 122.716 121.223 -0.034 0.000 2.083 358 L HA 0.014 4.354 4.340 -0.000 0.000 0.209 358 L C 2.577 179.472 176.870 0.042 0.000 1.083 358 L CA 2.244 57.064 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 -1.225 113.349 114.554 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 1.366 63.491 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 -0.456 119.368 119.800 0.039 0.000 2.172 360 Q HA -0.014 4.326 4.340 -0.000 0.000 0.200 360 Q C 1.910 177.930 176.000 0.033 0.000 0.964 360 Q CA 0.959 56.782 55.803 0.034 0.000 0.855 360 Q CB -0.242 28.527 28.738 0.053 0.000 0.918 360 Q HN 0.560 nan 8.270 nan 0.000 0.444 361 F N 1.055 120.941 119.950 -0.106 0.000 2.065 361 F HA -0.284 4.243 4.527 -0.000 0.000 0.298 361 F C 1.910 177.576 175.800 -0.223 0.000 1.112 361 F CA 1.446 59.348 58.000 -0.164 0.000 1.212 361 F CB -0.421 38.424 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 -0.305 3.815 4.120 -0.000 0.000 0.247 362 V C 2.443 178.386 176.094 -0.253 0.000 1.051 362 V CA 2.187 64.250 62.300 -0.395 0.000 1.036 362 V CB -0.914 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 0.330 120.447 120.200 -0.138 0.000 2.049 363 E HA -0.249 4.101 4.350 -0.000 0.000 0.198 363 E C 2.204 178.741 176.600 -0.105 0.000 1.007 363 E CA 1.865 58.211 56.400 -0.089 0.000 0.809 363 E CB -0.177 29.494 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 -0.108 4.232 4.340 -0.000 0.000 0.205 364 L C 2.608 179.381 176.870 -0.162 0.000 1.079 364 L CA 0.537 55.317 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 -0.826 118.880 119.914 -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 1.629 63.685 62.300 -0.406 0.000 1.102 365 V CB 0.269 31.539 31.823 -0.921 0.000 0.705 365 V HN 0.536 nan 8.190 nan 0.000 0.475 366 A N -2.196 120.503 122.820 -0.201 0.000 1.535 366 A HA 0.067 4.387 4.320 -0.000 0.000 0.215 366 A C 1.928 179.500 177.584 -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 0.185 114.724 114.554 -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 63.785 62.100 0.026 0.000 1.144 367 T CB -0.221 68.661 68.868 0.023 0.000 0.866 367 T HN 0.411 nan 8.240 nan 0.000 0.434 368 R N 0.866 121.336 120.500 -0.051 0.000 2.075 368 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 368 R C -0.768 175.530 176.300 -0.004 0.000 1.126 368 R CA 1.151 57.215 56.100 -0.061 0.000 0.963 368 R CB -0.849 29.430 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 0.202 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 0.131 0.000 1.181 370 A CA 2.021 54.148 52.037 0.150 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 -0.614 119.789 120.400 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 1.537 57.747 56.287 -0.128 0.000 0.930 371 K CB -0.499 31.782 32.500 -0.364 0.000 0.714 371 K HN 0.297 nan 8.250 nan 0.000 0.438 372 V N 0.812 120.631 119.914 -0.159 0.000 2.255 372 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 372 V C 1.584 177.397 176.094 -0.468 0.000 1.051 372 V CA 1.683 63.772 62.300 -0.352 0.000 1.018 372 V CB -0.480 31.027 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 4.993 4.527 -0.000 0.000 0.296 373 F C 1.605 177.380 175.800 -0.043 0.000 1.181 373 F CA 0.238 58.204 58.000 -0.057 0.000 1.411 373 F CB -0.826 38.131 39.000 -0.072 0.000 1.014 373 F HN 0.243 nan 8.300 nan 0.000 0.512 374 G N 1.142 109.982 108.800 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 0.510 45.649 45.100 0.064 0.000 1.097 374 G HN 0.507 nan 8.290 nan 0.000 0.512 375 M N -1.289 118.365 119.600 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 55.061 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 3.695 123.633 119.950 -0.020 0.000 2.399 376 F HA 0.494 5.021 4.527 -0.000 0.000 0.334 376 F C -1.736 174.052 175.800 -0.021 0.000 1.097 376 F CA -1.685 56.304 58.000 -0.018 0.000 1.076 376 F CB 1.263 40.255 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 0.742 177.788 177.300 -0.423 0.000 1.304 377 P CA 0.329 62.784 63.100 -1.076 0.000 0.859 377 P CB 0.319 31.252 31.700 -1.278 0.000 1.310 378 Q N 0.593 120.255 119.800 -0.229 0.000 2.112 378 Q HA -0.119 4.221 4.340 -0.000 0.000 0.206 378 Q C 0.290 176.227 176.000 -0.105 0.000 0.987 378 Q CA 1.230 56.949 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 -2.250 118.107 120.400 -0.072 0.000 2.306 379 K HA 0.459 4.779 4.320 -0.000 0.000 0.236 379 K C 0.295 176.920 176.600 0.042 0.000 1.013 379 K CA 0.120 56.395 56.287 -0.020 0.000 0.857 379 K CB 1.691 34.184 32.500 -0.012 0.000 1.214 379 K HN 0.252 nan 8.250 nan 0.000 0.449 380 G N 0.041 108.882 108.800 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 0.410 175.382 174.900 0.121 0.000 1.300 380 G CA 0.393 45.576 45.100 0.138 0.000 0.863 380 G HN 0.794 nan 8.290 nan 0.000 0.541 381 T N -1.263 113.355 114.554 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 61.851 62.100 0.098 0.000 1.039 381 T CB 1.878 70.825 68.868 0.132 0.000 1.557 381 T HN 0.733 nan 8.240 nan 0.000 0.576 382 I N 1.219 121.825 120.570 0.059 0.000 2.542 382 I HA 0.642 4.812 4.170 -0.000 0.000 0.278 382 I C -0.372 175.761 176.117 0.027 0.000 1.069 382 I CA -0.666 60.660 61.300 0.045 0.000 1.100 382 I CB 0.934 38.977 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 -0.958 176.610 177.584 -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 20.628 19.000 -0.033 0.000 1.303 383 A HN 0.160 nan 8.150 nan 0.000 0.413 384 V N 1.260 121.159 119.914 -0.025 0.000 2.479 384 V HA 0.462 4.582 4.120 -0.000 0.000 0.281 384 V C 1.396 177.462 176.094 -0.045 0.000 1.031 384 V CA 2.016 64.299 62.300 -0.028 0.000 1.038 384 V CB 0.085 31.896 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 1.479 117.135 115.700 -0.072 0.000 2.585 386 S HA 0.460 4.930 4.470 -0.000 0.000 0.273 386 S C 0.053 174.623 174.600 -0.050 0.000 1.339 386 S CA -0.346 57.809 58.200 -0.075 0.000 1.028 386 S CB 0.993 64.157 63.200 -0.060 0.000 0.906 386 S HN 0.346 nan 8.310 nan 0.000 0.528 387 D N 1.376 121.746 120.400 -0.050 0.000 2.399 387 D HA 0.286 4.926 4.640 -0.000 0.000 0.241 387 D C 0.151 176.440 176.300 -0.018 0.000 1.133 387 D CA 0.044 54.023 54.000 -0.035 0.000 0.890 387 D CB 0.496 41.272 40.800 -0.039 0.000 1.201 387 D HN 0.572 nan 8.370 nan 0.000 0.432 388 A N 2.224 125.038 122.820 -0.009 0.000 3.077 388 A HA 0.113 4.433 4.320 -0.000 0.000 0.255 388 A C -0.517 177.076 177.584 0.016 0.000 1.728 388 A CA -0.389 51.651 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 1.062 121.474 120.400 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 1.084 121.698 120.570 0.074 0.000 2.828 390 I HA 0.444 4.614 4.170 -0.000 0.000 0.302 390 I C -0.744 175.455 176.117 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 5.583 125.622 119.914 0.208 0.000 2.531 391 V HA 0.404 4.524 4.120 -0.000 0.000 0.301 391 V C -0.343 175.913 176.094 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 34.043 31.823 0.429 0.000 0.995 391 V HN 0.429 nan 8.190 nan 0.000 0.424 392 L N 4.571 125.901 121.223 0.177 0.000 2.259 392 L HA 0.394 4.734 4.340 -0.000 0.000 0.288 392 L C -0.475 176.478 176.870 0.139 0.000 1.051 392 L CA -0.092 54.817 54.840 0.116 0.000 0.824 392 L CB 0.797 42.880 42.059 0.039 0.000 1.206 392 L HN 0.628 nan 8.230 nan 0.000 0.429 393 W N 4.572 125.850 121.300 -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 -0.191 57.137 57.345 -0.028 0.000 1.202 393 W CB 1.777 31.281 29.460 0.072 0.000 1.251 393 W HN 0.441 nan 8.180 nan 0.000 0.511 394 D N 7.852 128.127 120.400 -0.208 0.000 2.467 394 D HA 0.149 4.789 4.640 -0.000 0.000 0.220 394 D C -1.218 175.060 176.300 -0.036 0.000 1.103 394 D CA -2.157 51.759 54.000 -0.138 0.000 0.886 394 D CB 1.608 42.300 40.800 -0.180 0.000 1.025 394 D HN 0.108 nan 8.370 nan 0.000 0.514 395 P HA -0.108 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 0.809 64.079 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 -0.129 120.105 120.200 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 -0.049 56.378 56.400 0.045 0.000 0.869 396 E CB -0.520 29.183 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 0.415 52.431 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 1.200 121.404 120.200 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 1.798 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 1.439 121.055 119.600 0.028 0.000 2.605 399 M HA 0.299 4.779 4.480 -0.000 0.000 0.281 399 M C -2.152 174.175 176.300 0.044 0.000 1.166 399 M CA -0.691 54.623 55.300 0.024 0.000 0.875 399 M CB 1.746 34.349 32.600 0.005 0.000 1.732 399 M HN 0.339 nan 8.290 nan 0.000 0.504 400 V N 4.031 123.972 119.914 0.045 0.000 2.394 400 V HA 0.434 4.554 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 1.547 33.404 31.823 0.056 0.000 0.982 400 V HN 0.703 nan 8.190 nan 0.000 0.451 401 I N 5.277 125.904 120.570 0.095 0.000 2.505 401 I HA 0.208 4.378 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 0.212 38.277 38.000 0.109 0.000 1.404 401 I HN 0.693 nan 8.210 nan 0.000 0.528 402 E N 4.931 125.164 120.200 0.056 0.000 2.256 402 E HA 0.148 4.498 4.350 -0.000 0.000 0.268 402 E C -0.040 176.572 176.600 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 31.844 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 58.362 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 -3.153 111.391 114.554 -0.017 0.000 2.977 404 T HA -0.002 4.348 4.350 -0.000 0.000 0.271 404 T C 1.473 176.126 174.700 -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 0.208 122.976 122.820 -0.086 0.000 2.348 405 A HA 0.524 4.844 4.320 -0.000 0.000 0.224 405 A C 1.054 178.470 177.584 -0.279 0.000 1.227 405 A CA -0.393 51.561 52.037 -0.138 0.000 0.885 405 A CB -0.131 18.838 19.000 -0.050 0.000 0.933 405 A HN 0.350 nan 8.150 nan 0.000 0.506 406 M N -0.338 119.134 119.600 -0.214 0.000 2.114 406 M HA 0.246 4.726 4.480 -0.000 0.000 0.293 406 M C 0.079 176.122 176.300 -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 -1.106 117.946 119.070 -0.029 0.000 2.510 407 H HA 0.239 4.795 4.556 -0.000 0.000 0.266 407 H C -0.104 175.186 175.328 -0.064 0.000 1.146 407 H CA -0.658 55.365 56.048 -0.043 0.000 0.993 407 H CB -0.100 29.631 29.762 -0.053 0.000 1.727 407 H HN 0.498 nan 8.280 nan 0.000 0.590 408 N N -0.065 118.642 118.700 0.012 0.000 2.879 408 N HA 0.357 5.097 4.740 -0.000 0.000 0.329 408 N C 0.545 176.049 175.510 -0.011 0.000 1.337 408 N CA -0.415 52.630 53.050 -0.007 0.000 0.844 408 N CB 0.754 39.239 38.487 -0.002 0.000 1.236 408 N HN 0.007 nan 8.380 nan 0.000 0.601 409 A N -0.704 122.112 122.820 -0.007 0.000 2.415 409 A HA 0.277 4.597 4.320 -0.000 0.000 0.248 409 A C 0.526 178.115 177.584 0.009 0.000 1.299 409 A CA -0.254 51.784 52.037 0.002 0.000 0.899 409 A CB -0.436 18.568 19.000 0.006 0.000 0.997 409 A HN 0.491 nan 8.150 nan 0.000 0.506 410 M N 0.963 120.555 119.600 -0.014 0.000 2.227 410 M HA 0.151 4.631 4.480 -0.000 0.000 0.316 410 M C 0.460 176.771 176.300 0.018 0.000 1.144 410 M CA -0.293 54.993 55.300 -0.024 0.000 1.121 410 M CB 0.670 33.179 32.600 -0.151 0.000 1.440 410 M HN 0.469 nan 8.290 nan 0.000 0.473 411 D N 0.097 120.560 120.400 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 40.684 40.800 0.227 0.000 0.938 411 D HN 0.565 nan 8.370 nan 0.000 0.508 412 Y N -2.317 117.989 120.300 0.010 0.000 2.702 412 Y HA 0.552 5.102 4.550 -0.000 0.000 0.336 412 Y C -1.749 174.115 175.900 -0.060 0.000 1.203 412 Y CA -1.444 56.629 58.100 -0.046 0.000 1.072 412 Y CB 0.838 39.223 38.460 -0.124 0.000 1.327 412 Y HN -0.166 nan 8.280 nan 0.000 0.456 413 S N 0.357 116.033 115.700 -0.040 0.000 2.513 413 S HA 0.504 4.974 4.470 -0.000 0.000 0.299 413 S C 0.023 174.583 174.600 -0.066 0.000 1.087 413 S CA -0.148 57.974 58.200 -0.130 0.000 1.012 413 S CB 1.520 64.721 63.200 0.001 0.000 1.044 413 S HN 0.779 nan 8.310 nan 0.000 0.485 414 S N 2.807 118.337 115.700 -0.284 0.000 2.481 414 S HA 0.029 4.499 4.470 -0.000 0.000 0.231 414 S C -0.015 174.196 174.600 -0.647 0.000 0.996 414 S CA 0.855 58.784 58.200 -0.452 0.000 0.942 414 S CB -0.306 62.423 63.200 -0.786 0.000 0.768 414 S HN 0.801 nan 8.310 nan 0.000 0.520 415 Y N 1.042 121.317 120.300 -0.042 0.000 2.720 415 Y HA 0.452 5.002 4.550 -0.000 0.000 0.268 415 Y C 0.273 176.190 175.900 0.028 0.000 1.142 415 Y CA -1.383 56.578 58.100 -0.231 0.000 1.193 415 Y CB -0.252 37.945 38.460 -0.438 0.000 1.176 415 Y HN 0.025 nan 8.280 nan 0.000 0.542 416 E N 1.025 121.329 120.200 0.173 0.000 2.480 416 E HA 0.333 4.683 4.350 -0.000 0.000 0.258 416 E C 1.345 178.092 176.600 0.244 0.000 0.984 416 E CA 1.344 57.851 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 4.319 113.238 108.800 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 1.664 120.788 119.070 0.090 0.000 2.886 418 H HA 0.270 4.826 4.556 -0.000 0.000 0.329 418 H C 0.313 175.675 175.328 0.057 0.000 1.044 418 H CA 0.345 56.439 56.048 0.076 0.000 1.456 418 H CB 0.589 30.393 29.762 0.069 0.000 1.464 418 H HN 0.231 nan 8.280 nan 0.000 0.573 419 K N 3.139 123.615 120.400 0.127 0.000 2.201 419 K HA 0.294 4.614 4.320 -0.000 0.000 0.278 419 K C -0.221 176.446 176.600 0.112 0.000 1.027 419 K CA -0.523 55.821 56.287 0.096 0.000 0.909 419 K CB 1.457 33.993 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 0.573 4.693 4.120 -0.000 0.000 0.314 420 V C -0.910 175.261 176.094 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 1.753 122.266 120.400 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 1.163 33.770 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 -1.509 173.264 174.900 -0.212 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 4.075 123.524 119.914 -0.775 0.000 2.823 423 V HA 0.725 4.845 4.120 -0.000 0.000 0.312 423 V C -2.122 173.162 176.094 -1.352 0.000 1.072 423 V CA -1.940 59.799 62.300 -0.935 0.000 0.937 423 V CB 2.727 34.304 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 -0.111 176.985 177.300 -0.340 0.000 1.235 424 P CA -0.223 62.483 63.100 -0.656 0.000 0.772 424 P CB 0.991 32.510 31.700 -0.301 0.000 0.871 425 K N 0.748 121.024 120.400 -0.206 0.000 2.266 425 K HA 0.164 4.484 4.320 -0.000 0.000 0.209 425 K C 0.739 177.297 176.600 -0.069 0.000 1.065 425 K CA 1.241 57.448 56.287 -0.133 0.000 0.946 425 K CB -0.212 32.215 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 2.912 426 T HA 0.641 4.991 4.350 -0.000 0.000 0.299 426 T C -0.594 174.120 174.700 0.022 0.000 1.052 426 T CA -0.764 61.328 62.100 -0.013 0.000 0.996 426 T CB 1.928 70.786 68.868 -0.016 0.000 1.070 426 T HN -0.203 nan 8.240 nan 0.000 0.465 427 V N 3.291 123.221 119.914 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 0.859 nan 8.190 nan 0.000 0.431 428 L N 4.646 125.898 121.223 0.048 0.000 2.365 428 L HA 0.630 4.970 4.340 -0.000 0.000 0.273 428 L C -0.737 176.156 176.870 0.039 0.000 1.000 428 L CA -0.344 54.516 54.840 0.033 0.000 0.819 428 L CB 1.718 43.793 42.059 0.027 0.000 1.284 428 L HN 0.551 nan 8.230 nan 0.000 0.418 429 L N 4.046 125.288 121.223 0.031 0.000 2.316 429 L HA 0.541 4.881 4.340 -0.000 0.000 0.280 429 L C 0.420 177.298 176.870 0.014 0.000 1.006 429 L CA -0.010 54.848 54.840 0.030 0.000 0.836 429 L CB 0.456 42.542 42.059 0.044 0.000 1.221 429 L HN 0.572 nan 8.230 nan 0.000 0.418 430 R N 4.483 124.986 120.500 0.005 0.000 3.322 430 R HA -0.237 4.103 4.340 -0.000 0.000 0.253 430 R C 1.081 177.380 176.300 -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 -0.523 108.278 108.800 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 0.125 175.024 174.900 -0.002 0.000 1.027 431 G CA 0.521 45.620 45.100 -0.001 0.000 0.619 431 G HN 0.429 nan 8.290 nan 0.000 0.513 432 K N 1.114 121.513 120.400 -0.002 0.000 2.205 432 K HA 0.559 4.879 4.320 -0.000 0.000 0.279 432 K C 0.266 176.860 176.600 -0.011 0.000 1.027 432 K CA -0.551 55.731 56.287 -0.009 0.000 0.932 432 K CB 1.122 33.617 32.500 -0.009 0.000 1.032 432 K HN 0.037 nan 8.250 nan 0.000 0.466 433 V N 7.488 127.387 119.914 -0.025 0.000 2.439 433 V HA 0.032 4.152 4.120 -0.000 0.000 0.271 433 V C 1.121 177.177 176.094 -0.064 0.000 1.040 433 V CA 0.089 62.370 62.300 -0.032 0.000 1.002 433 V CB 0.330 32.130 31.823 -0.038 0.000 1.000 433 V HN 0.794 nan 8.190 nan 0.000 0.477 434 I N 2.972 123.511 120.570 -0.051 0.000 4.035 434 I HA 0.374 4.544 4.170 -0.000 0.000 0.321 434 I C 0.075 176.106 176.117 -0.143 0.000 1.289 434 I CA 0.312 61.546 61.300 -0.110 0.000 1.236 434 I CB 0.818 38.837 38.000 0.032 0.000 1.076 434 I HN 0.320 nan 8.210 nan 0.000 0.418 435 V N 2.397 122.282 119.914 -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 1.918 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 3.842 124.209 120.400 -0.054 0.000 2.408 436 D HA 0.291 4.931 4.640 -0.000 0.000 0.243 436 D C 0.329 176.607 176.300 -0.037 0.000 1.075 436 D CA -0.251 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 2.402 122.580 120.200 -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 1.250 57.627 56.400 -0.039 0.000 0.716 437 E CB -1.442 28.239 29.700 -0.032 0.000 1.159 437 E HN 0.968 nan 8.360 nan 0.000 0.367 438 G N -1.490 107.286 108.800 -0.040 0.000 2.194 438 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.236 438 G HA3 -0.291 3.669 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 0.238 45.322 45.100 -0.027 0.000 0.635 438 G HN 0.379 nan 8.290 nan 0.000 0.520 439 S N 0.190 115.890 115.700 -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 1.485 64.698 63.200 0.022 0.000 1.004 439 S HN 0.545 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 0.268 4.818 4.550 -0.000 0.000 0.330 440 Y C 0.733 176.623 175.900 -0.017 0.000 1.136 440 Y CA -0.134 57.933 58.100 -0.054 0.000 1.417 440 Y CB 0.363 38.796 38.460 -0.045 0.000 1.229 440 Y HN 0.421 nan 8.280 nan 0.000 0.532 441 V N 3.949 123.409 119.914 -0.757 0.000 3.017 441 V HA 0.611 4.731 4.120 -0.000 0.000 0.354 441 V C 0.523 176.240 176.094 -0.630 0.000 1.389 441 V CA 0.247 62.228 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 -0.896 173.904 174.900 -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 0.167 120.409 120.200 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 54.774 56.400 0.125 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 0.969 178.333 177.300 0.107 0.000 1.172 444 P CA 1.032 64.209 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 -1.688 112.924 114.554 0.095 0.000 3.086 445 T HA 0.049 4.399 4.350 -0.000 0.000 0.250 445 T C 1.185 175.934 174.700 0.081 0.000 1.074 445 T CA 0.191 62.337 62.100 0.077 0.000 0.988 445 T CB -0.380 68.520 68.868 0.053 0.000 0.988 445 T HN -0.097 nan 8.240 nan 0.000 0.530 446 D N 1.487 121.946 120.400 0.097 0.000 2.117 446 D HA 0.051 4.691 4.640 -0.000 0.000 0.198 446 D C 1.344 177.697 176.300 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 40.156 40.800 0.094 0.000 0.967 446 D HN 0.506 nan 8.370 nan 0.000 0.464 447 G N 1.150 110.032 108.800 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 0.119 175.087 174.900 0.113 0.000 1.298 447 G CA -0.078 45.119 45.100 0.162 0.000 0.878 447 G HN -0.144 nan 8.290 nan 0.000 0.542 448 K N 1.089 121.437 120.400 -0.087 0.000 2.385 448 K HA 0.373 4.693 4.320 -0.000 0.000 0.248 448 K C -0.783 175.397 176.600 -0.699 0.000 0.955 448 K CA -1.085 55.066 56.287 -0.226 0.000 0.816 448 K CB 2.177 34.602 32.500 -0.125 0.000 1.250 448 K HN 0.413 nan 8.250 nan 0.000 0.434 449 F N 1.659 121.109 119.950 -0.835 0.000 2.459 449 F HA 0.297 4.824 4.527 -0.000 0.000 0.346 449 F C -0.433 175.058 175.800 -0.515 0.000 1.128 449 F CA -0.298 57.124 58.000 -0.964 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 6.008 126.328 121.223 -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 4.682 124.805 120.400 -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 -0.528 55.522 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 0.082 4.422 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 -0.029 56.088 56.100 0.030 0.000 1.177 453 R CB 0.734 31.054 30.300 0.033 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 -0.699 175.153 175.900 -0.079 0.000 1.145 455 Y CA 0.759 58.825 58.100 -0.056 0.000 0.774 455 Y CB -1.064 37.374 38.460 -0.036 0.000 1.170 455 Y HN 0.183 nan 8.280 nan 0.000 0.373 456 K N 3.575 123.938 120.400 -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 -0.640 55.586 56.287 -0.102 0.000 0.929 456 K CB 1.728 34.092 32.500 -0.226 0.000 1.021 456 K HN 0.643 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