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 1hnh_1_A DATA FIRST_RESID 2 DATA SEQUENCE YTKIIGTGSY LPEQVRTNAD LEKXVDTSDE WIVTRTGIRE RHIAAPNETV DATA SEQUENCE STXGFEAATR AIEXAGIEKD QIGLIVVATT SATHAFPSAA CQIQSXLGIK DATA SEQUENCE GCPAFDVAAA XAGFTYALSV ADQYVKSGAV KYALVVGSDV LARTCDPTDR DATA SEQUENCE GTIIIFGDGA GAAVLAASEE PGIISTHLHA DGSYGELLTL PNADRVNPEN DATA SEQUENCE SIHLTXAGNE VFKVAVTELA HIVDETLAAN NLDRSQLDWL VPHQANLRII DATA SEQUENCE SATAKKLGXS XDNVVVTLDR HGNTSAASVP CALDEAVRDG RIKPGQLVLL DATA SEQUENCE EAFGGGFTWG SALVRF 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.885 175.900 -0.025 0.000 1.272 2 Y CA 0.000 58.084 58.100 -0.027 0.000 1.940 2 Y CB 0.000 38.443 38.460 -0.028 0.000 1.050 3 T N 2.112 116.763 114.554 0.162 0.000 2.807 3 T HA 0.581 4.930 4.350 -0.002 0.000 0.279 3 T C -0.946 173.782 174.700 0.046 0.000 0.993 3 T CA -1.028 61.121 62.100 0.081 0.000 0.970 3 T CB 1.109 70.007 68.868 0.051 0.000 0.950 3 T HN 0.291 nan 8.240 nan 0.000 0.441 4 K N 2.258 122.678 120.400 0.033 0.000 2.316 4 K HA 0.541 4.860 4.320 -0.002 0.000 0.251 4 K C -0.648 175.957 176.600 0.008 0.000 0.934 4 K CA -0.817 55.456 56.287 -0.023 0.000 0.802 4 K CB 2.310 34.804 32.500 -0.009 0.000 1.171 4 K HN 0.512 nan 8.250 nan 0.000 0.426 5 I N 4.845 125.395 120.570 -0.033 0.000 2.322 5 I HA 0.080 4.249 4.170 -0.002 0.000 0.292 5 I C 1.199 177.381 176.117 0.109 0.000 1.060 5 I CA 0.054 61.398 61.300 0.074 0.000 1.309 5 I CB 0.330 38.418 38.000 0.147 0.000 1.415 5 I HN 0.619 nan 8.210 nan 0.000 0.492 6 I N 2.568 123.201 120.570 0.104 0.000 4.018 6 I HA 0.537 4.706 4.170 -0.002 0.000 0.337 6 I C 0.658 176.817 176.117 0.070 0.000 1.327 6 I CA -0.144 61.212 61.300 0.092 0.000 1.100 6 I CB 0.390 38.441 38.000 0.086 0.000 1.025 6 I HN 0.486 nan 8.210 nan 0.000 0.396 7 G N 0.891 109.737 108.800 0.077 0.000 2.768 7 G HA2 0.550 4.509 3.960 -0.002 0.000 0.297 7 G HA3 0.550 4.509 3.960 -0.002 0.000 0.297 7 G C -0.910 174.026 174.900 0.060 0.000 1.430 7 G CA -0.094 45.033 45.100 0.046 0.000 1.030 7 G HN 0.180 nan 8.290 nan 0.000 0.553 8 T N -1.271 113.305 114.554 0.037 0.000 2.916 8 T HA 0.929 5.278 4.350 -0.002 0.000 0.292 8 T C 0.086 174.780 174.700 -0.010 0.000 1.055 8 T CA -0.451 61.664 62.100 0.025 0.000 1.009 8 T CB 2.437 71.311 68.868 0.010 0.000 1.118 8 T HN 1.773 nan 8.240 nan 0.000 0.497 9 G N -0.180 108.608 108.800 -0.020 0.000 2.698 9 G HA2 0.599 4.558 3.960 -0.002 0.000 0.293 9 G HA3 0.599 4.558 3.960 -0.002 0.000 0.293 9 G C -1.541 173.339 174.900 -0.035 0.000 1.437 9 G CA -0.773 44.308 45.100 -0.032 0.000 0.852 9 G HN 0.821 nan 8.290 nan 0.000 0.499 10 S N -0.879 114.803 115.700 -0.031 0.000 2.546 10 S HA 0.712 5.181 4.470 -0.002 0.000 0.274 10 S C -1.994 172.607 174.600 0.003 0.000 1.121 10 S CA -0.499 57.679 58.200 -0.037 0.000 0.887 10 S CB 1.835 64.992 63.200 -0.073 0.000 1.094 10 S HN 0.786 nan 8.310 nan 0.000 0.474 11 Y N 2.556 122.778 120.300 -0.130 0.000 2.396 11 Y HA 0.672 5.221 4.550 -0.001 0.000 0.332 11 Y C -2.014 173.769 175.900 -0.195 0.000 1.034 11 Y CA -0.708 57.311 58.100 -0.135 0.000 1.057 11 Y CB 0.733 39.143 38.460 -0.084 0.000 1.220 11 Y HN 0.572 nan 8.280 nan 0.000 0.440 12 L N 8.411 128.998 121.223 -1.059 0.000 2.385 12 L HA 0.583 4.922 4.340 -0.002 0.000 0.273 12 L C -2.411 173.856 176.870 -1.004 0.000 0.990 12 L CA -2.196 52.066 54.840 -0.964 0.000 0.821 12 L CB 2.202 43.474 42.059 -1.312 0.000 1.279 12 L HN 0.518 nan 8.230 nan 0.000 0.412 13 P HA -0.049 nan 4.420 nan 0.000 0.269 13 P C 0.340 177.660 177.300 0.033 0.000 1.211 13 P CA 0.030 63.072 63.100 -0.096 0.000 0.781 13 P CB 0.884 32.637 31.700 0.088 0.000 0.877 14 E N 1.240 121.474 120.200 0.056 0.000 2.051 14 E HA -0.190 4.159 4.350 -0.002 0.000 0.192 14 E C 0.712 177.343 176.600 0.053 0.000 0.991 14 E CA 1.170 57.607 56.400 0.061 0.000 0.799 14 E CB -0.334 29.402 29.700 0.059 0.000 0.748 14 E HN 0.422 nan 8.360 nan 0.000 0.449 15 Q N 0.431 120.256 119.800 0.041 0.000 2.300 15 Q HA 0.112 4.451 4.340 -0.002 0.000 0.280 15 Q C -1.193 174.760 176.000 -0.079 0.000 1.033 15 Q CA -0.113 55.688 55.803 -0.003 0.000 0.903 15 Q CB 0.720 29.467 28.738 0.014 0.000 1.195 15 Q HN 0.018 nan 8.270 nan 0.000 0.386 16 V N 5.615 125.450 119.914 -0.132 0.000 2.417 16 V HA 0.383 4.502 4.120 -0.002 0.000 0.291 16 V C -0.188 175.833 176.094 -0.122 0.000 1.024 16 V CA -0.600 61.560 62.300 -0.232 0.000 0.861 16 V CB 1.600 33.272 31.823 -0.252 0.000 0.985 16 V HN 0.736 nan 8.190 nan 0.000 0.436 17 R N 3.276 123.715 120.500 -0.103 0.000 2.255 17 R HA 0.592 4.931 4.340 -0.002 0.000 0.326 17 R C 0.165 176.437 176.300 -0.046 0.000 0.986 17 R CA -0.221 55.849 56.100 -0.048 0.000 0.847 17 R CB 1.303 31.593 30.300 -0.017 0.000 1.111 17 R HN 0.894 nan 8.270 nan 0.000 0.452 18 T N 0.623 115.157 114.554 -0.033 0.000 2.923 18 T HA 0.232 4.581 4.350 -0.002 0.000 0.281 18 T C 0.806 175.501 174.700 -0.007 0.000 0.995 18 T CA -0.889 61.196 62.100 -0.024 0.000 0.985 18 T CB 1.092 69.946 68.868 -0.024 0.000 1.114 18 T HN 0.496 nan 8.240 nan 0.000 0.548 19 N N 0.105 118.806 118.700 0.001 0.000 2.331 19 N HA 0.075 4.814 4.740 -0.002 0.000 0.180 19 N C 2.042 177.558 175.510 0.010 0.000 1.019 19 N CA 1.115 54.174 53.050 0.015 0.000 0.881 19 N CB -0.816 37.687 38.487 0.026 0.000 0.972 19 N HN 0.775 nan 8.380 nan 0.000 0.435 20 A N 1.080 123.902 122.820 0.003 0.000 1.898 20 A HA -0.129 4.190 4.320 -0.002 0.000 0.216 20 A C 1.735 179.317 177.584 -0.003 0.000 1.181 20 A CA 1.440 53.477 52.037 0.000 0.000 0.620 20 A CB -0.360 18.638 19.000 -0.003 0.000 0.819 20 A HN 0.091 nan 8.150 nan 0.000 0.442 21 D N 0.136 120.533 120.400 -0.005 0.000 2.123 21 D HA -0.132 4.507 4.640 -0.002 0.000 0.196 21 D C 1.908 178.205 176.300 -0.005 0.000 0.992 21 D CA 1.090 55.086 54.000 -0.006 0.000 0.833 21 D CB -0.381 40.414 40.800 -0.008 0.000 0.954 21 D HN 0.438 nan 8.370 nan 0.000 0.455 22 L N 0.836 122.058 121.223 -0.002 0.000 2.083 22 L HA -0.146 4.193 4.340 -0.002 0.000 0.209 22 L C 2.311 179.174 176.870 -0.012 0.000 1.083 22 L CA 1.042 55.880 54.840 -0.003 0.000 0.752 22 L CB -0.281 41.782 42.059 0.006 0.000 0.899 22 L HN 0.009 nan 8.230 nan 0.000 0.433 23 E N -0.193 120.002 120.200 -0.008 0.000 2.160 23 E HA -0.166 4.182 4.350 -0.002 0.000 0.195 23 E C 0.848 177.437 176.600 -0.018 0.000 0.991 23 E CA 0.943 57.334 56.400 -0.014 0.000 0.810 23 E CB 0.131 29.828 29.700 -0.006 0.000 0.742 23 E HN 0.415 nan 8.360 nan 0.000 0.466 27 D N 1.652 121.998 120.400 -0.090 0.000 2.498 27 D HA 0.584 5.223 4.640 -0.002 0.000 0.229 27 D C -0.081 176.127 176.300 -0.153 0.000 1.188 27 D CA 1.222 55.162 54.000 -0.100 0.000 1.028 27 D CB 0.040 40.783 40.800 -0.096 0.000 1.087 27 D HN 1.058 nan 8.370 nan 0.000 0.510 28 T N 0.628 115.105 114.554 -0.128 0.000 2.681 28 T HA 0.695 5.044 4.350 -0.002 0.000 0.296 28 T C -1.249 173.417 174.700 -0.056 0.000 1.157 28 T CA -0.448 61.554 62.100 -0.163 0.000 1.025 28 T CB 0.992 69.753 68.868 -0.178 0.000 1.441 28 T HN 0.263 nan 8.240 nan 0.000 0.504 29 S N 0.173 115.881 115.700 0.013 0.000 2.627 29 S HA 0.459 4.928 4.470 -0.002 0.000 0.283 29 S C 0.414 175.080 174.600 0.109 0.000 1.127 29 S CA -0.514 57.723 58.200 0.061 0.000 0.863 29 S CB 1.643 64.890 63.200 0.078 0.000 1.121 29 S HN 0.708 nan 8.310 nan 0.000 0.479 30 D N 0.450 120.895 120.400 0.076 0.000 2.117 30 D HA -0.131 4.508 4.640 -0.002 0.000 0.197 30 D C 1.557 177.907 176.300 0.084 0.000 0.987 30 D CA 1.420 55.461 54.000 0.068 0.000 0.829 30 D CB -0.033 40.789 40.800 0.037 0.000 0.961 30 D HN 0.609 nan 8.370 nan 0.000 0.460 31 E N -0.622 119.630 120.200 0.086 0.000 2.051 31 E HA -0.168 4.181 4.350 -0.002 0.000 0.192 31 E C 2.038 178.697 176.600 0.099 0.000 0.991 31 E CA 0.739 57.181 56.400 0.070 0.000 0.799 31 E CB -0.474 29.263 29.700 0.062 0.000 0.748 31 E HN 0.470 nan 8.360 nan 0.000 0.449 32 W N 1.232 122.520 121.300 -0.021 0.000 2.355 32 W HA -0.159 4.500 4.660 -0.002 0.000 0.309 32 W C 2.131 178.634 176.519 -0.026 0.000 1.206 32 W CA 1.474 58.805 57.345 -0.024 0.000 1.284 32 W CB -0.301 29.146 29.460 -0.022 0.000 1.145 32 W HN -0.023 nan 8.180 nan 0.000 0.502 33 I N -0.240 120.585 120.570 0.425 0.000 2.127 33 I HA -0.387 3.782 4.170 -0.002 0.000 0.241 33 I C 2.174 178.316 176.117 0.042 0.000 1.075 33 I CA 1.713 63.184 61.300 0.284 0.000 1.334 33 I CB -1.272 36.849 38.000 0.200 0.000 1.040 33 I HN -0.157 nan 8.210 nan 0.000 0.405 34 V N 0.971 120.895 119.914 0.016 0.000 2.255 34 V HA -0.310 3.809 4.120 -0.002 0.000 0.247 34 V C 2.747 178.782 176.094 -0.098 0.000 1.051 34 V CA 2.655 64.933 62.300 -0.036 0.000 1.018 34 V CB -1.336 30.474 31.823 -0.022 0.000 0.641 34 V HN 0.676 nan 8.190 nan 0.000 0.445 35 T N -1.421 113.046 114.554 -0.144 0.000 2.821 35 T HA -0.176 4.173 4.350 -0.002 0.000 0.267 35 T C 1.934 176.461 174.700 -0.290 0.000 1.046 35 T CA 0.950 62.931 62.100 -0.198 0.000 1.139 35 T CB -0.270 68.475 68.868 -0.206 0.000 0.871 35 T HN 0.320 nan 8.240 nan 0.000 0.454 36 R N 1.027 121.251 120.500 -0.461 0.000 2.200 36 R HA 0.117 4.456 4.340 -0.002 0.000 0.208 36 R C 2.460 178.572 176.300 -0.314 0.000 1.033 36 R CA 1.593 57.343 56.100 -0.584 0.000 1.000 36 R CB -0.330 29.178 30.300 -1.319 0.000 0.906 36 R HN 0.763 nan 8.270 nan 0.000 0.462 37 T N -5.639 108.799 114.554 -0.193 0.000 2.992 37 T HA 0.194 4.543 4.350 -0.002 0.000 0.255 37 T C 1.242 175.900 174.700 -0.070 0.000 0.938 37 T CA 0.708 62.754 62.100 -0.091 0.000 0.895 37 T CB 0.874 69.720 68.868 -0.036 0.000 1.221 37 T HN 0.252 nan 8.240 nan 0.000 0.512 38 G N 1.803 110.559 108.800 -0.073 0.000 2.143 38 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.249 38 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.249 38 G C -0.057 174.815 174.900 -0.047 0.000 0.981 38 G CA 0.244 45.308 45.100 -0.060 0.000 0.665 38 G HN 0.717 nan 8.290 nan 0.000 0.528 39 I N -0.461 120.088 120.570 -0.035 0.000 2.392 39 I HA 0.510 4.678 4.170 -0.002 0.000 0.295 39 I C 1.360 177.472 176.117 -0.009 0.000 0.985 39 I CA -0.924 60.362 61.300 -0.024 0.000 1.221 39 I CB 1.571 39.557 38.000 -0.022 0.000 1.366 39 I HN 0.030 nan 8.210 nan 0.000 0.467 40 R N 2.848 123.341 120.500 -0.011 0.000 2.276 40 R HA 0.287 4.626 4.340 -0.002 0.000 0.195 40 R C -0.235 176.058 176.300 -0.013 0.000 0.908 40 R CA 0.088 56.182 56.100 -0.009 0.000 1.083 40 R CB 0.718 31.010 30.300 -0.013 0.000 1.182 40 R HN 0.609 nan 8.270 nan 0.000 0.608 41 E N 0.597 120.789 120.200 -0.014 0.000 2.314 41 E HA 0.427 4.776 4.350 -0.002 0.000 0.272 41 E C -1.255 175.337 176.600 -0.014 0.000 0.884 41 E CA -0.717 55.662 56.400 -0.036 0.000 0.753 41 E CB 2.546 32.208 29.700 -0.063 0.000 1.213 41 E HN -0.050 nan 8.360 nan 0.000 0.432 42 R N 0.733 121.206 120.500 -0.046 0.000 2.771 42 R HA 0.474 4.813 4.340 -0.002 0.000 0.274 42 R C -0.742 175.508 176.300 -0.083 0.000 0.987 42 R CA -0.857 55.251 56.100 0.013 0.000 0.908 42 R CB 1.454 31.779 30.300 0.042 0.000 1.213 42 R HN 0.458 nan 8.270 nan 0.000 0.468 43 H N 1.638 120.695 119.070 -0.022 0.000 2.483 43 H HA 0.439 4.994 4.556 -0.003 0.000 0.338 43 H C -0.303 175.019 175.328 -0.010 0.000 1.152 43 H CA -0.415 55.605 56.048 -0.046 0.000 1.264 43 H CB 1.602 31.290 29.762 -0.124 0.000 1.510 43 H HN 0.168 nan 8.280 nan 0.000 0.530 44 I N 1.536 122.160 120.570 0.091 0.000 2.447 44 I HA 0.193 4.361 4.170 -0.002 0.000 0.287 44 I C 0.450 176.619 176.117 0.087 0.000 1.023 44 I CA -0.830 60.517 61.300 0.078 0.000 1.083 44 I CB 1.148 39.176 38.000 0.047 0.000 1.245 44 I HN 0.549 nan 8.210 nan 0.000 0.434 45 A N 4.891 127.768 122.820 0.095 0.000 2.524 45 A HA 0.524 4.842 4.320 -0.002 0.000 0.250 45 A C 0.835 178.469 177.584 0.084 0.000 1.078 45 A CA -0.004 52.097 52.037 0.106 0.000 0.761 45 A CB 0.073 19.135 19.000 0.102 0.000 1.012 45 A HN 0.944 nan 8.150 nan 0.000 0.500 46 A N 4.898 127.773 122.820 0.091 0.000 2.466 46 A HA 0.453 4.772 4.320 -0.002 0.000 0.238 46 A C -0.502 177.115 177.584 0.055 0.000 1.074 46 A CA -0.501 51.577 52.037 0.068 0.000 0.774 46 A CB -0.211 18.834 19.000 0.074 0.000 1.015 46 A HN 0.722 nan 8.150 nan 0.000 0.498 47 P HA -0.199 nan 4.420 nan 0.000 0.218 47 P C 0.613 177.929 177.300 0.026 0.000 1.146 47 P CA 1.681 64.799 63.100 0.030 0.000 0.813 47 P CB -0.147 31.567 31.700 0.024 0.000 0.778 48 N N -0.780 117.938 118.700 0.029 0.000 2.336 48 N HA 0.010 4.749 4.740 -0.002 0.000 0.189 48 N C 0.306 175.831 175.510 0.025 0.000 1.113 48 N CA 0.118 53.181 53.050 0.023 0.000 0.858 48 N CB 0.092 38.592 38.487 0.020 0.000 0.970 48 N HN 0.267 nan 8.380 nan 0.000 0.471 49 E N 1.117 121.341 120.200 0.040 0.000 2.242 49 E HA 0.302 4.651 4.350 -0.002 0.000 0.275 49 E C -0.074 176.553 176.600 0.044 0.000 1.002 49 E CA -0.475 55.953 56.400 0.045 0.000 0.841 49 E CB 1.577 31.329 29.700 0.088 0.000 1.109 49 E HN 0.269 nan 8.360 nan 0.000 0.394 50 T N -2.619 111.958 114.554 0.037 0.000 2.838 50 T HA 0.200 4.549 4.350 -0.002 0.000 0.292 50 T C 0.868 175.598 174.700 0.050 0.000 1.113 50 T CA -0.789 61.335 62.100 0.040 0.000 1.008 50 T CB 0.886 69.772 68.868 0.032 0.000 1.259 50 T HN 0.116 nan 8.240 nan 0.000 0.520 51 V N 1.312 121.257 119.914 0.052 0.000 2.392 51 V HA -0.159 3.959 4.120 -0.002 0.000 0.249 51 V C 2.832 178.963 176.094 0.062 0.000 1.059 51 V CA 2.667 65.004 62.300 0.062 0.000 1.051 51 V CB -1.026 30.831 31.823 0.057 0.000 0.658 51 V HN 0.986 nan 8.190 nan 0.000 0.455 52 S N -0.533 115.200 115.700 0.055 0.000 2.371 52 S HA -0.072 4.396 4.470 -0.002 0.000 0.224 52 S C 1.287 175.924 174.600 0.062 0.000 1.029 52 S CA 1.097 59.331 58.200 0.057 0.000 0.978 52 S CB -0.306 62.920 63.200 0.044 0.000 0.833 52 S HN 0.845 nan 8.310 nan 0.000 0.466 56 F N 2.659 122.573 119.950 -0.060 0.000 2.095 56 F HA 0.015 4.541 4.527 -0.002 0.000 0.298 56 F C 2.476 178.225 175.800 -0.086 0.000 1.104 56 F CA 2.479 60.438 58.000 -0.068 0.000 1.232 56 F CB 0.110 39.062 39.000 -0.081 0.000 0.987 56 F HN 0.103 nan 8.300 nan 0.000 0.475 57 E N 0.761 120.787 120.200 -0.290 0.000 2.058 57 E HA -0.233 4.115 4.350 -0.002 0.000 0.194 57 E C 2.460 178.920 176.600 -0.233 0.000 0.997 57 E CA 1.391 57.562 56.400 -0.382 0.000 0.801 57 E CB -1.041 28.359 29.700 -0.500 0.000 0.746 57 E HN 0.516 nan 8.360 nan 0.000 0.450 58 A N 1.511 124.275 122.820 -0.094 0.000 1.933 58 A HA -0.064 4.255 4.320 -0.002 0.000 0.218 58 A C 2.440 179.969 177.584 -0.091 0.000 1.175 58 A CA 2.036 54.050 52.037 -0.038 0.000 0.628 58 A CB -0.577 18.434 19.000 0.018 0.000 0.814 58 A HN 0.271 nan 8.150 nan 0.000 0.444 59 A N -0.788 121.955 122.820 -0.127 0.000 1.865 59 A HA -0.133 4.185 4.320 -0.002 0.000 0.217 59 A C 2.305 179.776 177.584 -0.188 0.000 1.191 59 A CA 2.419 54.382 52.037 -0.122 0.000 0.623 59 A CB -1.482 17.459 19.000 -0.098 0.000 0.826 59 A HN 0.423 nan 8.150 nan 0.000 0.444 60 T N -0.242 114.100 114.554 -0.354 0.000 2.737 60 T HA -0.198 4.151 4.350 -0.002 0.000 0.269 60 T C 2.022 176.611 174.700 -0.185 0.000 1.040 60 T CA 1.897 63.797 62.100 -0.334 0.000 1.142 60 T CB -0.266 68.290 68.868 -0.520 0.000 0.861 60 T HN 0.552 nan 8.240 nan 0.000 0.456 61 R N 0.674 121.083 120.500 -0.151 0.000 2.090 61 R HA 0.184 4.522 4.340 -0.002 0.000 0.228 61 R C 2.838 179.098 176.300 -0.067 0.000 1.110 61 R CA 1.038 57.084 56.100 -0.089 0.000 0.973 61 R CB -0.364 29.898 30.300 -0.062 0.000 0.869 61 R HN 0.348 nan 8.270 nan 0.000 0.440 62 A N 1.277 124.059 122.820 -0.063 0.000 1.873 62 A HA -0.123 4.195 4.320 -0.002 0.000 0.215 62 A C 2.137 179.692 177.584 -0.048 0.000 1.186 62 A CA 1.150 53.166 52.037 -0.036 0.000 0.616 62 A CB -0.464 18.528 19.000 -0.013 0.000 0.823 62 A HN 0.165 nan 8.150 nan 0.000 0.442 63 I N -0.313 120.215 120.570 -0.071 0.000 2.286 63 I HA -0.176 3.993 4.170 -0.002 0.000 0.248 63 I C 1.552 177.621 176.117 -0.081 0.000 1.115 63 I CA 0.745 61.994 61.300 -0.085 0.000 1.392 63 I CB -0.279 37.666 38.000 -0.092 0.000 1.065 63 I HN 0.414 nan 8.210 nan 0.000 0.418 67 G N 0.455 109.209 108.800 -0.077 0.000 2.160 67 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.251 67 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.251 67 G C 0.278 175.115 174.900 -0.104 0.000 1.008 67 G CA 0.940 46.000 45.100 -0.067 0.000 0.724 67 G HN 1.932 nan 8.290 nan 0.000 0.514 68 I N -3.493 116.970 120.570 -0.179 0.000 2.863 68 I HA 0.835 5.004 4.170 -0.002 0.000 0.311 68 I C 0.131 176.153 176.117 -0.159 0.000 1.026 68 I CA -1.475 59.673 61.300 -0.253 0.000 1.077 68 I CB 1.329 38.957 38.000 -0.620 0.000 1.262 68 I HN 0.022 nan 8.210 nan 0.000 0.461 69 E N 2.353 122.487 120.200 -0.111 0.000 2.301 69 E HA 0.148 4.497 4.350 -0.002 0.000 0.275 69 E C 0.131 176.698 176.600 -0.054 0.000 1.030 69 E CA -0.656 55.710 56.400 -0.056 0.000 0.852 69 E CB 1.715 31.405 29.700 -0.016 0.000 1.060 69 E HN 0.621 nan 8.360 nan 0.000 0.401 70 K N 1.507 121.888 120.400 -0.032 0.000 2.211 70 K HA -0.186 4.133 4.320 -0.002 0.000 0.204 70 K C 0.711 177.318 176.600 0.010 0.000 1.047 70 K CA 1.211 57.489 56.287 -0.015 0.000 0.935 70 K CB 0.133 32.637 32.500 0.007 0.000 0.728 70 K HN 0.296 nan 8.250 nan 0.000 0.452 71 D N 1.479 121.890 120.400 0.018 0.000 2.363 71 D HA -0.021 4.617 4.640 -0.002 0.000 0.226 71 D C 0.983 177.317 176.300 0.056 0.000 1.020 71 D CA 0.495 54.515 54.000 0.034 0.000 0.892 71 D CB 0.255 41.074 40.800 0.030 0.000 0.900 71 D HN 0.404 nan 8.370 nan 0.000 0.531 72 Q N -0.413 119.429 119.800 0.070 0.000 2.360 72 Q HA 0.184 4.522 4.340 -0.002 0.000 0.202 72 Q C 0.374 176.503 176.000 0.215 0.000 0.915 72 Q CA -0.079 55.821 55.803 0.160 0.000 0.943 72 Q CB 1.070 29.940 28.738 0.220 0.000 1.064 72 Q HN 0.273 nan 8.270 nan 0.000 0.511 73 I N 0.575 121.215 120.570 0.117 0.000 2.533 73 I HA 0.035 4.204 4.170 -0.002 0.000 0.284 73 I C 1.178 177.352 176.117 0.094 0.000 1.109 73 I CA 0.114 61.484 61.300 0.118 0.000 1.412 73 I CB 1.102 39.136 38.000 0.057 0.000 1.396 73 I HN 0.096 nan 8.210 nan 0.000 0.543 74 G N 6.627 115.484 108.800 0.095 0.000 3.159 74 G HA2 0.405 4.364 3.960 -0.002 0.000 0.232 74 G HA3 0.405 4.364 3.960 -0.002 0.000 0.232 74 G C -0.282 174.623 174.900 0.007 0.000 1.116 74 G CA 0.161 45.289 45.100 0.047 0.000 0.767 74 G HN 0.411 nan 8.290 nan 0.000 0.547 75 L N -0.143 121.083 121.223 0.004 0.000 2.700 75 L HA 0.579 4.917 4.340 -0.002 0.000 0.255 75 L C -2.067 174.777 176.870 -0.043 0.000 0.933 75 L CA -0.637 54.177 54.840 -0.043 0.000 0.920 75 L CB 1.750 43.745 42.059 -0.106 0.000 1.472 75 L HN -0.027 nan 8.230 nan 0.000 0.426 76 I N 5.184 125.709 120.570 -0.074 0.000 2.468 76 I HA 0.551 4.720 4.170 -0.002 0.000 0.284 76 I C -1.099 174.869 176.117 -0.248 0.000 1.038 76 I CA -0.762 60.478 61.300 -0.099 0.000 1.083 76 I CB 1.967 39.941 38.000 -0.044 0.000 1.223 76 I HN 0.284 nan 8.210 nan 0.000 0.443 77 V N 7.092 126.827 119.914 -0.298 0.000 2.409 77 V HA 0.425 4.544 4.120 -0.002 0.000 0.291 77 V C -0.149 175.783 176.094 -0.271 0.000 1.020 77 V CA -0.723 61.266 62.300 -0.519 0.000 0.848 77 V CB 2.083 33.576 31.823 -0.550 0.000 0.990 77 V HN 0.357 nan 8.190 nan 0.000 0.430 78 V N 4.091 123.866 119.914 -0.232 0.000 2.384 78 V HA 0.696 4.814 4.120 -0.002 0.000 0.287 78 V C 0.520 176.584 176.094 -0.049 0.000 1.020 78 V CA -0.561 61.693 62.300 -0.077 0.000 0.850 78 V CB 1.671 33.480 31.823 -0.024 0.000 0.987 78 V HN 0.965 nan 8.190 nan 0.000 0.436 79 A N 3.816 126.645 122.820 0.015 0.000 2.269 79 A HA 0.763 5.081 4.320 -0.002 0.000 0.302 79 A C 0.110 177.737 177.584 0.072 0.000 1.266 79 A CA -0.149 51.916 52.037 0.046 0.000 0.894 79 A CB 0.787 19.849 19.000 0.103 0.000 1.147 79 A HN 0.850 nan 8.150 nan 0.000 0.537 80 T N 0.398 114.982 114.554 0.051 0.000 2.886 80 T HA 0.533 4.881 4.350 -0.002 0.000 0.330 80 T C 0.065 174.787 174.700 0.037 0.000 1.488 80 T CA 0.308 62.440 62.100 0.054 0.000 1.054 80 T CB 1.223 70.123 68.868 0.054 0.000 1.348 80 T HN 1.076 nan 8.240 nan 0.000 0.489 81 T N -0.417 114.156 114.554 0.033 0.000 3.337 81 T HA 0.338 4.686 4.350 -0.002 0.000 0.299 81 T C 0.566 175.271 174.700 0.009 0.000 0.998 81 T CA 0.279 62.389 62.100 0.016 0.000 0.948 81 T CB -0.281 68.591 68.868 0.008 0.000 1.170 81 T HN 0.792 nan 8.240 nan 0.000 0.508 82 S N -0.127 115.583 115.700 0.017 0.000 2.949 82 S HA 0.689 5.158 4.470 -0.002 0.000 0.246 82 S C 0.427 175.032 174.600 0.009 0.000 0.899 82 S CA -0.365 57.839 58.200 0.006 0.000 1.091 82 S CB -0.137 63.068 63.200 0.009 0.000 1.199 82 S HN 0.687 nan 8.310 nan 0.000 0.507 83 A N 1.760 124.589 122.820 0.014 0.000 2.366 83 A HA 0.577 4.895 4.320 -0.002 0.000 0.249 83 A C 1.641 179.212 177.584 -0.021 0.000 1.084 83 A CA 0.223 52.272 52.037 0.021 0.000 0.794 83 A CB 0.060 19.088 19.000 0.047 0.000 1.034 83 A HN 0.774 nan 8.150 nan 0.000 0.491 84 T N -0.859 113.676 114.554 -0.032 0.000 2.915 84 T HA -0.017 4.331 4.350 -0.002 0.000 0.269 84 T C 0.625 175.075 174.700 -0.416 0.000 1.071 84 T CA 1.397 63.388 62.100 -0.181 0.000 1.132 84 T CB -0.383 68.392 68.868 -0.156 0.000 0.878 84 T HN 0.659 nan 8.240 nan 0.000 0.479 85 H N -0.802 118.240 119.070 -0.048 0.000 2.637 85 H HA 0.662 5.217 4.556 -0.002 0.000 0.363 85 H C 1.012 176.290 175.328 -0.083 0.000 1.131 85 H CA -0.342 55.651 56.048 -0.093 0.000 1.183 85 H CB 2.144 31.857 29.762 -0.082 0.000 1.637 85 H HN 0.173 nan 8.280 nan 0.000 0.531 86 A N 3.521 126.303 122.820 -0.063 0.000 1.930 86 A HA -0.027 4.291 4.320 -0.002 0.000 0.217 86 A C 0.235 177.883 177.584 0.106 0.000 1.175 86 A CA 1.322 53.341 52.037 -0.030 0.000 0.627 86 A CB -0.324 18.603 19.000 -0.121 0.000 0.815 86 A HN 0.510 nan 8.150 nan 0.000 0.443 87 F N -2.696 117.317 119.950 0.104 0.000 2.635 87 F HA 0.645 5.170 4.527 -0.002 0.000 0.314 87 F C -3.082 172.733 175.800 0.025 0.000 1.119 87 F CA -3.317 54.721 58.000 0.063 0.000 1.000 87 F CB 0.193 39.215 39.000 0.037 0.000 1.278 87 F HN -0.123 nan 8.300 nan 0.000 0.446 88 P HA 0.177 nan 4.420 nan 0.000 0.268 88 P C -0.256 177.131 177.300 0.146 0.000 1.208 88 P CA -0.136 63.054 63.100 0.150 0.000 0.777 88 P CB 1.270 32.981 31.700 0.018 0.000 0.875 89 S N 0.402 116.191 115.700 0.148 0.000 2.624 89 S HA 0.362 4.831 4.470 -0.002 0.000 0.263 89 S C 1.484 176.139 174.600 0.091 0.000 1.287 89 S CA -0.138 58.140 58.200 0.130 0.000 0.990 89 S CB 0.572 63.852 63.200 0.135 0.000 0.950 89 S HN 0.589 nan 8.310 nan 0.000 0.561 90 A N 1.261 124.129 122.820 0.081 0.000 1.933 90 A HA 0.163 4.482 4.320 -0.002 0.000 0.218 90 A C 2.378 179.991 177.584 0.048 0.000 1.175 90 A CA 1.712 53.788 52.037 0.065 0.000 0.628 90 A CB -1.703 17.333 19.000 0.059 0.000 0.814 90 A HN 1.299 nan 8.150 nan 0.000 0.444 91 A N -0.780 122.062 122.820 0.036 0.000 1.865 91 A HA -0.230 4.089 4.320 -0.002 0.000 0.217 91 A C 2.337 179.940 177.584 0.031 0.000 1.191 91 A CA 1.773 53.820 52.037 0.016 0.000 0.623 91 A CB -1.432 17.556 19.000 -0.019 0.000 0.826 91 A HN 0.592 nan 8.150 nan 0.000 0.444 92 C N -0.972 118.355 119.300 0.045 0.000 2.413 92 C HA -0.162 4.296 4.460 -0.002 0.000 0.276 92 C C 2.974 177.974 174.990 0.016 0.000 1.248 92 C CA 1.383 60.423 59.018 0.036 0.000 1.742 92 C CB -1.483 26.284 27.740 0.045 0.000 2.017 92 C HN 0.688 nan 8.230 nan 0.000 0.481 93 Q N -0.112 119.697 119.800 0.015 0.000 2.119 93 Q HA -0.087 4.252 4.340 -0.002 0.000 0.201 93 Q C 2.083 178.074 176.000 -0.015 0.000 0.972 93 Q CA 1.334 57.131 55.803 -0.010 0.000 0.847 93 Q CB -0.149 28.590 28.738 0.000 0.000 0.903 93 Q HN 0.688 nan 8.270 nan 0.000 0.433 94 I N 0.472 121.058 120.570 0.028 0.000 2.315 94 I HA -0.288 3.881 4.170 -0.002 0.000 0.248 94 I C 2.633 178.797 176.117 0.077 0.000 1.117 94 I CA 1.007 62.355 61.300 0.080 0.000 1.404 94 I CB -0.228 37.841 38.000 0.114 0.000 1.071 94 I HN 0.319 nan 8.210 nan 0.000 0.419 95 Q N 0.503 120.330 119.800 0.046 0.000 2.030 95 Q HA -0.181 4.157 4.340 -0.002 0.000 0.204 95 Q C 1.577 177.588 176.000 0.018 0.000 0.986 95 Q CA 1.503 57.330 55.803 0.039 0.000 0.843 95 Q CB 0.008 28.762 28.738 0.027 0.000 0.904 95 Q HN 0.406 nan 8.270 nan 0.000 0.420 99 G N 2.489 111.312 108.800 0.039 0.000 2.273 99 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.280 99 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.280 99 G C 0.035 174.949 174.900 0.024 0.000 1.047 99 G CA 0.813 45.924 45.100 0.019 0.000 0.869 99 G HN 0.544 nan 8.290 nan 0.000 0.502 100 I N -3.054 117.533 120.570 0.028 0.000 2.646 100 I HA 0.959 5.127 4.170 -0.002 0.000 0.299 100 I C -0.303 175.825 176.117 0.019 0.000 1.036 100 I CA -1.518 59.797 61.300 0.026 0.000 1.074 100 I CB 2.365 40.385 38.000 0.034 0.000 1.258 100 I HN 0.217 nan 8.210 nan 0.000 0.430 101 K N 2.615 123.024 120.400 0.016 0.000 2.482 101 K HA 0.856 5.175 4.320 -0.002 0.000 0.257 101 K C 0.123 176.730 176.600 0.013 0.000 0.969 101 K CA -0.376 55.919 56.287 0.012 0.000 0.842 101 K CB 2.195 34.699 32.500 0.007 0.000 1.359 101 K HN 1.011 nan 8.250 nan 0.000 0.441 102 G N 0.344 109.151 108.800 0.011 0.000 2.493 102 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.206 102 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.206 102 G C 0.364 175.271 174.900 0.011 0.000 1.109 102 G CA -0.233 44.873 45.100 0.010 0.000 0.689 102 G HN 1.301 nan 8.290 nan 0.000 0.516 103 C N 3.134 122.443 119.300 0.015 0.000 2.689 103 C HA 0.650 5.108 4.460 -0.002 0.000 0.409 103 C C -0.931 174.068 174.990 0.015 0.000 1.293 103 C CA -1.352 57.673 59.018 0.012 0.000 2.136 103 C CB 0.761 28.511 27.740 0.016 0.000 2.719 103 C HN 0.617 nan 8.230 nan 0.000 0.644 104 P HA 0.400 nan 4.420 nan 0.000 0.269 104 P C -0.542 176.812 177.300 0.089 0.000 1.209 104 P CA 0.594 63.719 63.100 0.041 0.000 0.776 104 P CB 0.771 32.472 31.700 0.001 0.000 0.876 105 A N 2.944 125.860 122.820 0.160 0.000 2.437 105 A HA 0.759 5.078 4.320 -0.002 0.000 0.293 105 A C -1.101 176.645 177.584 0.269 0.000 1.038 105 A CA -0.500 51.614 52.037 0.129 0.000 0.708 105 A CB 0.808 19.842 19.000 0.057 0.000 1.251 105 A HN 0.518 nan 8.150 nan 0.000 0.409 106 F N -0.326 119.617 119.950 -0.011 0.000 2.741 106 F HA 0.791 5.317 4.527 -0.002 0.000 0.311 106 F C -1.474 174.339 175.800 0.022 0.000 1.149 106 F CA -1.243 56.762 58.000 0.008 0.000 0.930 106 F CB 0.750 39.750 39.000 0.001 0.000 1.312 106 F HN 0.328 nan 8.300 nan 0.000 0.450 107 D N 1.113 121.596 120.400 0.138 0.000 2.228 107 D HA 0.650 5.289 4.640 -0.002 0.000 0.247 107 D C -0.939 175.439 176.300 0.130 0.000 0.995 107 D CA -0.384 53.637 54.000 0.035 0.000 0.903 107 D CB 2.555 43.397 40.800 0.070 0.000 1.205 107 D HN 0.488 nan 8.370 nan 0.000 0.459 108 V N 0.599 120.544 119.914 0.052 0.000 2.604 108 V HA 0.678 4.797 4.120 -0.002 0.000 0.305 108 V C -0.420 175.696 176.094 0.035 0.000 1.043 108 V CA -0.838 61.516 62.300 0.090 0.000 0.888 108 V CB 1.762 33.629 31.823 0.074 0.000 0.995 108 V HN 0.710 nan 8.190 nan 0.000 0.429 109 A N 3.756 126.584 122.820 0.013 0.000 2.267 109 A HA 0.832 5.151 4.320 -0.002 0.000 0.315 109 A C 0.292 177.790 177.584 -0.144 0.000 1.297 109 A CA 0.155 52.171 52.037 -0.036 0.000 0.865 109 A CB 1.013 20.006 19.000 -0.011 0.000 1.165 109 A HN 1.497 nan 8.150 nan 0.000 0.513 110 A N 2.317 125.022 122.820 -0.192 0.000 2.602 110 A HA 0.701 5.020 4.320 -0.002 0.000 0.238 110 A C 0.692 178.150 177.584 -0.211 0.000 0.863 110 A CA 0.805 52.611 52.037 -0.385 0.000 1.148 110 A CB -1.034 17.500 19.000 -0.776 0.000 1.227 110 A HN 2.790 nan 8.150 nan 0.000 0.460 114 G N 0.007 108.851 108.800 0.073 0.000 2.440 114 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.218 114 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.218 114 G C 1.286 176.298 174.900 0.187 0.000 1.154 114 G CA 1.684 46.839 45.100 0.091 0.000 0.767 114 G HN 0.657 nan 8.290 nan 0.000 0.552 115 F N 2.390 122.408 119.950 0.113 0.000 2.186 115 F HA -0.119 4.407 4.527 -0.001 0.000 0.299 115 F C 3.087 178.971 175.800 0.139 0.000 1.090 115 F CA 2.238 60.307 58.000 0.115 0.000 1.307 115 F CB -0.250 38.818 39.000 0.113 0.000 1.019 115 F HN 0.237 nan 8.300 nan 0.000 0.489 116 T N -2.489 112.208 114.554 0.239 0.000 2.867 116 T HA -0.235 4.114 4.350 -0.002 0.000 0.268 116 T C 1.802 176.532 174.700 0.050 0.000 1.057 116 T CA 1.520 63.707 62.100 0.145 0.000 1.136 116 T CB -1.117 67.887 68.868 0.227 0.000 0.874 116 T HN 0.438 nan 8.240 nan 0.000 0.466 117 Y N 1.680 121.956 120.300 -0.039 0.000 2.184 117 Y HA 0.203 4.751 4.550 -0.002 0.000 0.290 117 Y C 3.136 178.981 175.900 -0.092 0.000 1.129 117 Y CA 0.858 58.927 58.100 -0.051 0.000 1.144 117 Y CB -0.561 37.884 38.460 -0.024 0.000 0.995 117 Y HN 0.297 nan 8.280 nan 0.000 0.513 118 A N -0.346 122.483 122.820 0.016 0.000 1.940 118 A HA -0.219 4.100 4.320 -0.002 0.000 0.219 118 A C 2.103 179.555 177.584 -0.220 0.000 1.176 118 A CA 1.743 53.708 52.037 -0.120 0.000 0.631 118 A CB -1.001 17.883 19.000 -0.193 0.000 0.814 118 A HN 0.471 nan 8.150 nan 0.000 0.446 119 L N -0.524 120.473 121.223 -0.376 0.000 2.056 119 L HA -0.067 4.271 4.340 -0.002 0.000 0.207 119 L C 2.664 179.448 176.870 -0.144 0.000 1.078 119 L CA 2.364 56.997 54.840 -0.344 0.000 0.749 119 L CB -0.641 41.153 42.059 -0.443 0.000 0.901 119 L HN 0.354 nan 8.230 nan 0.000 0.433 120 S N -1.323 114.303 115.700 -0.124 0.000 2.359 120 S HA -0.180 4.289 4.470 -0.002 0.000 0.224 120 S C 1.996 176.562 174.600 -0.056 0.000 1.035 120 S CA 1.677 59.812 58.200 -0.107 0.000 1.018 120 S CB -0.431 62.661 63.200 -0.179 0.000 0.876 120 S HN 0.298 nan 8.310 nan 0.000 0.448 121 V N 2.114 122.026 119.914 -0.004 0.000 2.287 121 V HA -0.162 3.957 4.120 -0.002 0.000 0.248 121 V C 2.882 179.104 176.094 0.214 0.000 1.053 121 V CA 1.896 64.267 62.300 0.118 0.000 1.027 121 V CB -1.378 30.577 31.823 0.221 0.000 0.646 121 V HN 0.632 nan 8.190 nan 0.000 0.447 122 A N -0.223 122.672 122.820 0.125 0.000 1.972 122 A HA -0.279 4.040 4.320 -0.002 0.000 0.219 122 A C 2.012 179.673 177.584 0.129 0.000 1.169 122 A CA 2.054 54.178 52.037 0.145 0.000 0.635 122 A CB -0.639 18.370 19.000 0.015 0.000 0.810 122 A HN 0.608 nan 8.150 nan 0.000 0.446 123 D N -0.777 119.651 120.400 0.046 0.000 2.097 123 D HA -0.171 4.467 4.640 -0.002 0.000 0.195 123 D C 2.085 178.381 176.300 -0.008 0.000 0.989 123 D CA 1.498 55.506 54.000 0.013 0.000 0.827 123 D CB -0.073 40.713 40.800 -0.023 0.000 0.966 123 D HN 0.312 nan 8.370 nan 0.000 0.456 124 Q N -0.468 119.306 119.800 -0.043 0.000 2.077 124 Q HA -0.214 4.125 4.340 -0.002 0.000 0.206 124 Q C 2.301 178.199 176.000 -0.171 0.000 0.989 124 Q CA 1.336 57.054 55.803 -0.142 0.000 0.853 124 Q CB -1.009 27.597 28.738 -0.220 0.000 0.907 124 Q HN 0.548 nan 8.270 nan 0.000 0.418 125 Y N 0.220 120.509 120.300 -0.018 0.000 2.181 125 Y HA -0.165 4.384 4.550 -0.002 0.000 0.288 125 Y C 2.526 178.413 175.900 -0.023 0.000 1.146 125 Y CA 1.058 59.152 58.100 -0.009 0.000 1.164 125 Y CB -0.326 38.148 38.460 0.024 0.000 0.982 125 Y HN -0.110 nan 8.280 nan 0.000 0.515 126 V N -0.157 119.827 119.914 0.118 0.000 2.453 126 V HA -0.221 3.898 4.120 -0.002 0.000 0.247 126 V C 2.014 178.099 176.094 -0.016 0.000 1.048 126 V CA 1.597 63.926 62.300 0.048 0.000 1.049 126 V CB -0.414 31.437 31.823 0.047 0.000 0.672 126 V HN 0.328 nan 8.190 nan 0.000 0.457 127 K N 0.967 121.338 120.400 -0.049 0.000 2.211 127 K HA -0.094 4.225 4.320 -0.002 0.000 0.203 127 K C 2.151 178.677 176.600 -0.122 0.000 1.050 127 K CA 1.578 57.796 56.287 -0.115 0.000 0.945 127 K CB -0.218 32.193 32.500 -0.148 0.000 0.732 127 K HN 0.627 nan 8.250 nan 0.000 0.451 128 S N -0.574 115.066 115.700 -0.099 0.000 2.603 128 S HA 0.090 4.559 4.470 -0.002 0.000 0.220 128 S C 1.351 175.913 174.600 -0.064 0.000 0.967 128 S CA 0.409 58.551 58.200 -0.096 0.000 0.920 128 S CB 0.238 63.368 63.200 -0.116 0.000 0.773 128 S HN 0.418 nan 8.310 nan 0.000 0.529 129 G N 0.601 109.373 108.800 -0.048 0.000 2.162 129 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.260 129 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.260 129 G C 0.931 175.826 174.900 -0.008 0.000 0.976 129 G CA 0.148 45.227 45.100 -0.035 0.000 0.655 129 G HN 1.136 nan 8.290 nan 0.000 0.533 130 A N -1.202 121.633 122.820 0.025 0.000 1.929 130 A HA 0.537 4.856 4.320 -0.002 0.000 0.216 130 A C 1.151 178.782 177.584 0.079 0.000 1.176 130 A CA 1.902 53.984 52.037 0.074 0.000 0.628 130 A CB 0.289 19.388 19.000 0.165 0.000 0.816 130 A HN 1.170 nan 8.150 nan 0.000 0.444 131 V N -0.340 119.620 119.914 0.077 0.000 2.577 131 V HA 0.235 4.353 4.120 -0.002 0.000 0.303 131 V C 0.817 176.902 176.094 -0.014 0.000 1.042 131 V CA -0.456 61.870 62.300 0.044 0.000 0.872 131 V CB 1.720 33.589 31.823 0.077 0.000 0.998 131 V HN 0.542 nan 8.190 nan 0.000 0.423 132 K N 3.434 123.781 120.400 -0.088 0.000 2.076 132 K HA 0.061 4.380 4.320 -0.002 0.000 0.204 132 K C -0.402 176.017 176.600 -0.302 0.000 1.051 132 K CA 1.303 57.430 56.287 -0.265 0.000 0.949 132 K CB 0.165 32.402 32.500 -0.438 0.000 0.726 132 K HN 0.570 nan 8.250 nan 0.000 0.443 133 Y N -0.254 120.060 120.300 0.024 0.000 2.338 133 Y HA 0.556 5.105 4.550 -0.002 0.000 0.333 133 Y C -0.571 175.338 175.900 0.015 0.000 0.968 133 Y CA -1.349 56.764 58.100 0.021 0.000 1.123 133 Y CB 2.046 40.517 38.460 0.018 0.000 1.165 133 Y HN 0.054 nan 8.280 nan 0.000 0.452 134 A N 3.165 126.092 122.820 0.178 0.000 2.374 134 A HA 0.810 5.129 4.320 -0.002 0.000 0.317 134 A C -1.846 175.779 177.584 0.068 0.000 1.094 134 A CA -0.737 51.353 52.037 0.088 0.000 0.765 134 A CB 1.364 20.398 19.000 0.057 0.000 1.268 134 A HN 0.666 nan 8.150 nan 0.000 0.438 135 L N 2.729 123.969 121.223 0.029 0.000 2.305 135 L HA 0.706 5.045 4.340 -0.002 0.000 0.284 135 L C -1.179 175.691 176.870 0.000 0.000 1.013 135 L CA -0.233 54.621 54.840 0.023 0.000 0.819 135 L CB 1.556 43.624 42.059 0.014 0.000 1.227 135 L HN 0.379 nan 8.230 nan 0.000 0.417 136 V N 5.984 125.920 119.914 0.037 0.000 2.409 136 V HA 0.600 4.719 4.120 -0.002 0.000 0.291 136 V C -0.368 175.825 176.094 0.164 0.000 1.020 136 V CA -0.626 61.686 62.300 0.020 0.000 0.848 136 V CB 1.726 33.509 31.823 -0.067 0.000 0.990 136 V HN 0.559 nan 8.190 nan 0.000 0.430 137 V N 3.106 123.096 119.914 0.127 0.000 2.628 137 V HA 0.839 4.958 4.120 -0.002 0.000 0.306 137 V C 0.555 176.795 176.094 0.242 0.000 1.045 137 V CA -0.423 61.984 62.300 0.180 0.000 0.905 137 V CB 2.107 33.983 31.823 0.089 0.000 0.997 137 V HN 0.953 nan 8.190 nan 0.000 0.436 138 G N 1.452 110.422 108.800 0.283 0.000 2.660 138 G HA2 0.561 4.520 3.960 -0.002 0.000 0.305 138 G HA3 0.561 4.520 3.960 -0.002 0.000 0.305 138 G C -0.749 174.238 174.900 0.146 0.000 1.329 138 G CA -0.319 44.945 45.100 0.274 0.000 1.000 138 G HN 0.685 nan 8.290 nan 0.000 0.514 139 S N 1.982 117.756 115.700 0.123 0.000 2.619 139 S HA 0.695 5.164 4.470 -0.002 0.000 0.280 139 S C -1.776 172.881 174.600 0.094 0.000 1.150 139 S CA -0.760 57.500 58.200 0.100 0.000 0.978 139 S CB 1.828 65.082 63.200 0.090 0.000 1.041 139 S HN 0.504 nan 8.310 nan 0.000 0.485 140 D N 1.813 122.271 120.400 0.097 0.000 2.655 140 D HA 0.314 4.953 4.640 -0.002 0.000 0.229 140 D C -0.621 175.734 176.300 0.092 0.000 1.229 140 D CA -0.322 53.732 54.000 0.090 0.000 0.807 140 D CB 2.200 43.063 40.800 0.105 0.000 1.514 140 D HN 0.508 nan 8.370 nan 0.000 0.444 141 V N 0.493 120.451 119.914 0.073 0.000 2.611 141 V HA 0.281 4.400 4.120 -0.002 0.000 0.286 141 V C 1.466 177.593 176.094 0.055 0.000 1.118 141 V CA -0.465 61.879 62.300 0.073 0.000 1.334 141 V CB -0.072 31.787 31.823 0.059 0.000 1.555 141 V HN 0.496 nan 8.190 nan 0.000 0.594 142 L N 1.007 122.271 121.223 0.067 0.000 2.265 142 L HA -0.067 4.272 4.340 -0.002 0.000 0.215 142 L C 2.767 179.633 176.870 -0.006 0.000 1.117 142 L CA 1.753 56.579 54.840 -0.024 0.000 0.782 142 L CB -0.562 41.457 42.059 -0.067 0.000 0.914 142 L HN 0.668 nan 8.230 nan 0.000 0.441 143 A N 0.239 123.128 122.820 0.116 0.000 1.969 143 A HA -0.224 4.094 4.320 -0.002 0.000 0.218 143 A C 2.437 180.061 177.584 0.068 0.000 1.169 143 A CA 1.396 53.511 52.037 0.130 0.000 0.635 143 A CB -0.478 18.604 19.000 0.137 0.000 0.810 143 A HN 0.352 nan 8.150 nan 0.000 0.445 144 R N -0.072 120.460 120.500 0.053 0.000 2.189 144 R HA -0.081 4.258 4.340 -0.002 0.000 0.218 144 R C 1.858 178.187 176.300 0.049 0.000 1.074 144 R CA 1.686 57.815 56.100 0.047 0.000 0.991 144 R CB -0.284 30.040 30.300 0.040 0.000 0.883 144 R HN 0.619 nan 8.270 nan 0.000 0.457 145 T N -2.757 111.809 114.554 0.019 0.000 3.100 145 T HA 0.141 4.490 4.350 -0.002 0.000 0.253 145 T C 0.794 175.534 174.700 0.068 0.000 1.118 145 T CA -0.273 61.843 62.100 0.026 0.000 1.058 145 T CB -0.337 68.498 68.868 -0.054 0.000 0.953 145 T HN 0.072 nan 8.240 nan 0.000 0.515 146 C N 3.120 122.423 119.300 0.004 0.000 2.536 146 C HA 0.417 4.876 4.460 -0.002 0.000 0.396 146 C C 0.711 175.567 174.990 -0.223 0.000 1.279 146 C CA -0.933 58.053 59.018 -0.054 0.000 2.148 146 C CB 0.226 27.964 27.740 -0.003 0.000 2.584 146 C HN 0.529 nan 8.230 nan 0.000 0.579 147 D N 4.573 124.676 120.400 -0.494 0.000 2.342 147 D HA 0.070 4.709 4.640 -0.002 0.000 0.260 147 D C -0.980 175.104 176.300 -0.360 0.000 1.278 147 D CA -1.752 51.666 54.000 -0.971 0.000 0.910 147 D CB 0.754 41.180 40.800 -0.623 0.000 1.079 147 D HN 0.355 nan 8.370 nan 0.000 0.496 148 P HA -0.114 nan 4.420 nan 0.000 0.234 148 P C 0.741 177.992 177.300 -0.081 0.000 1.162 148 P CA 0.869 63.908 63.100 -0.102 0.000 0.759 148 P CB -0.057 31.611 31.700 -0.055 0.000 0.813 149 T N -5.071 109.420 114.554 -0.105 0.000 3.044 149 T HA 0.136 4.485 4.350 -0.002 0.000 0.260 149 T C 0.156 174.815 174.700 -0.068 0.000 1.019 149 T CA -0.292 61.767 62.100 -0.070 0.000 0.921 149 T CB -0.536 68.300 68.868 -0.054 0.000 1.053 149 T HN -0.145 nan 8.240 nan 0.000 0.533 150 D N 2.006 122.359 120.400 -0.077 0.000 2.456 150 D HA 0.261 4.900 4.640 -0.002 0.000 0.219 150 D C 1.693 177.971 176.300 -0.037 0.000 1.126 150 D CA -0.804 53.165 54.000 -0.052 0.000 0.890 150 D CB 0.911 41.685 40.800 -0.043 0.000 1.025 150 D HN 0.363 nan 8.370 nan 0.000 0.511 151 R N 2.320 122.781 120.500 -0.065 0.000 2.127 151 R HA -0.094 4.245 4.340 -0.002 0.000 0.238 151 R C 1.793 178.053 176.300 -0.066 0.000 1.134 151 R CA 1.376 57.421 56.100 -0.091 0.000 0.975 151 R CB -0.506 29.689 30.300 -0.175 0.000 0.865 151 R HN 0.384 nan 8.270 nan 0.000 0.447 152 G N 0.452 109.231 108.800 -0.036 0.000 2.432 152 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.219 152 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.219 152 G C 1.510 176.479 174.900 0.115 0.000 1.135 152 G CA 1.242 46.360 45.100 0.030 0.000 0.767 152 G HN 0.582 nan 8.290 nan 0.000 0.550 153 T N -1.444 113.194 114.554 0.140 0.000 3.045 153 T HA 0.125 4.474 4.350 -0.002 0.000 0.239 153 T C 2.274 177.155 174.700 0.303 0.000 1.008 153 T CA 0.526 62.800 62.100 0.289 0.000 1.143 153 T CB -0.236 68.797 68.868 0.276 0.000 0.894 153 T HN -0.003 nan 8.240 nan 0.000 0.451 154 I N 3.178 123.848 120.570 0.166 0.000 2.423 154 I HA -0.045 4.123 4.170 -0.002 0.000 0.254 154 I C 2.113 178.296 176.117 0.110 0.000 1.151 154 I CA 0.641 62.022 61.300 0.135 0.000 1.421 154 I CB -0.477 37.551 38.000 0.046 0.000 1.079 154 I HN 0.558 nan 8.210 nan 0.000 0.431 155 I N -2.841 117.776 120.570 0.078 0.000 2.546 155 I HA -0.146 4.022 4.170 -0.002 0.000 0.255 155 I C 1.958 178.085 176.117 0.017 0.000 1.163 155 I CA 1.022 62.356 61.300 0.056 0.000 1.457 155 I CB -0.527 37.525 38.000 0.086 0.000 1.092 155 I HN -0.004 nan 8.210 nan 0.000 0.434 156 I N 1.386 121.927 120.570 -0.048 0.000 2.235 156 I HA 0.026 4.195 4.170 -0.002 0.000 0.241 156 I C 0.995 176.887 176.117 -0.374 0.000 1.085 156 I CA 0.737 61.855 61.300 -0.303 0.000 1.378 156 I CB -1.153 36.461 38.000 -0.642 0.000 1.076 156 I HN 0.059 nan 8.210 nan 0.000 0.415 157 F N 1.139 121.131 119.950 0.069 0.000 2.456 157 F HA 0.508 5.034 4.527 -0.002 0.000 0.358 157 F C 1.045 176.883 175.800 0.063 0.000 1.095 157 F CA -0.238 57.805 58.000 0.071 0.000 1.216 157 F CB 0.578 39.623 39.000 0.075 0.000 1.125 157 F HN -0.064 nan 8.300 nan 0.000 0.549 158 G N 1.556 110.492 108.800 0.228 0.000 2.788 158 G HA2 0.558 4.516 3.960 -0.002 0.000 0.293 158 G HA3 0.558 4.516 3.960 -0.002 0.000 0.293 158 G C -1.630 173.372 174.900 0.170 0.000 1.305 158 G CA -0.787 44.412 45.100 0.164 0.000 1.005 158 G HN 0.439 nan 8.290 nan 0.000 0.496 159 D N -0.997 119.480 120.400 0.128 0.000 2.340 159 D HA 0.723 5.362 4.640 -0.002 0.000 0.240 159 D C 0.280 176.612 176.300 0.054 0.000 1.001 159 D CA 0.166 54.231 54.000 0.107 0.000 0.888 159 D CB 2.022 42.885 40.800 0.105 0.000 1.310 159 D HN 0.871 nan 8.370 nan 0.000 0.474 160 G N -1.046 107.785 108.800 0.053 0.000 2.316 160 G HA2 0.595 4.554 3.960 -0.002 0.000 0.296 160 G HA3 0.595 4.554 3.960 -0.002 0.000 0.296 160 G C -2.027 172.905 174.900 0.054 0.000 1.399 160 G CA -0.302 44.797 45.100 -0.002 0.000 0.833 160 G HN 0.599 nan 8.290 nan 0.000 0.565 161 A N -1.087 121.768 122.820 0.057 0.000 2.486 161 A HA 1.006 5.325 4.320 -0.002 0.000 0.300 161 A C 0.020 177.619 177.584 0.025 0.000 1.048 161 A CA 0.109 52.188 52.037 0.071 0.000 0.696 161 A CB 1.918 20.985 19.000 0.112 0.000 1.278 161 A HN 2.237 nan 8.150 nan 0.000 0.405 162 G N -0.486 108.317 108.800 0.006 0.000 2.563 162 G HA2 0.874 4.833 3.960 -0.002 0.000 0.302 162 G HA3 0.874 4.833 3.960 -0.002 0.000 0.302 162 G C -0.680 174.216 174.900 -0.007 0.000 1.301 162 G CA -0.001 45.068 45.100 -0.052 0.000 0.965 162 G HN 1.878 nan 8.290 nan 0.000 0.480 163 A N -0.533 122.285 122.820 -0.003 0.000 2.587 163 A HA 1.006 5.325 4.320 -0.002 0.000 0.293 163 A C -0.661 176.987 177.584 0.107 0.000 1.087 163 A CA -0.134 51.954 52.037 0.085 0.000 0.692 163 A CB 1.739 20.770 19.000 0.050 0.000 1.291 163 A HN 2.303 nan 8.150 nan 0.000 0.407 164 A N 0.344 123.279 122.820 0.191 0.000 2.455 164 A HA 0.681 5.000 4.320 -0.002 0.000 0.300 164 A C -1.333 176.328 177.584 0.128 0.000 1.040 164 A CA -0.419 51.728 52.037 0.183 0.000 0.697 164 A CB 1.459 20.647 19.000 0.313 0.000 1.265 164 A HN 1.418 nan 8.150 nan 0.000 0.407 165 V N 3.086 123.055 119.914 0.091 0.000 2.370 165 V HA 0.408 4.527 4.120 -0.002 0.000 0.279 165 V C -0.729 175.427 176.094 0.103 0.000 1.029 165 V CA -0.297 62.045 62.300 0.069 0.000 0.870 165 V CB 0.971 32.799 31.823 0.008 0.000 0.984 165 V HN 0.712 nan 8.190 nan 0.000 0.451 166 L N 4.814 126.109 121.223 0.120 0.000 2.309 166 L HA 0.848 5.187 4.340 -0.002 0.000 0.282 166 L C 0.293 177.280 176.870 0.193 0.000 1.036 166 L CA 0.088 55.003 54.840 0.126 0.000 0.806 166 L CB 1.605 43.718 42.059 0.090 0.000 1.220 166 L HN 0.750 nan 8.230 nan 0.000 0.429 167 A N 2.195 125.124 122.820 0.181 0.000 2.414 167 A HA 0.884 5.203 4.320 -0.002 0.000 0.306 167 A C -0.449 177.174 177.584 0.065 0.000 1.054 167 A CA -0.559 51.599 52.037 0.202 0.000 0.724 167 A CB 1.299 20.510 19.000 0.352 0.000 1.267 167 A HN 0.805 nan 8.150 nan 0.000 0.418 168 A N 1.514 124.310 122.820 -0.040 0.000 2.548 168 A HA 0.544 4.862 4.320 -0.002 0.000 0.247 168 A C 0.472 178.058 177.584 0.004 0.000 1.067 168 A CA 0.662 52.676 52.037 -0.038 0.000 0.757 168 A CB -0.428 18.508 19.000 -0.106 0.000 0.996 168 A HN 1.095 nan 8.150 nan 0.000 0.504 169 S N 0.829 116.561 115.700 0.053 0.000 2.618 169 S HA 0.396 4.865 4.470 -0.002 0.000 0.277 169 S C 0.413 175.090 174.600 0.129 0.000 1.138 169 S CA -0.691 57.554 58.200 0.075 0.000 0.844 169 S CB 1.553 64.796 63.200 0.071 0.000 1.127 169 S HN 0.720 nan 8.310 nan 0.000 0.474 170 E N 1.255 121.513 120.200 0.096 0.000 2.208 170 E HA -0.023 4.326 4.350 -0.002 0.000 0.193 170 E C 0.399 177.082 176.600 0.139 0.000 0.988 170 E CA 0.859 57.332 56.400 0.121 0.000 0.828 170 E CB 0.113 29.847 29.700 0.057 0.000 0.763 170 E HN 0.802 nan 8.360 nan 0.000 0.478 171 E N -0.184 119.994 120.200 -0.038 0.000 2.413 171 E HA 0.413 4.762 4.350 -0.002 0.000 0.277 171 E C -2.860 173.467 176.600 -0.455 0.000 0.958 171 E CA -2.254 53.869 56.400 -0.462 0.000 0.779 171 E CB 2.256 31.784 29.700 -0.288 0.000 1.278 171 E HN -0.273 nan 8.360 nan 0.000 0.456 172 P HA 0.330 nan 4.420 nan 0.000 0.274 172 P C 0.447 177.624 177.300 -0.205 0.000 1.237 172 P CA 0.924 63.843 63.100 -0.302 0.000 0.793 172 P CB 0.971 32.513 31.700 -0.263 0.000 0.977 173 G N 1.229 109.922 108.800 -0.177 0.000 2.627 173 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.214 173 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.214 173 G C -0.470 174.356 174.900 -0.123 0.000 1.331 173 G CA -0.610 44.395 45.100 -0.158 0.000 0.891 173 G HN 0.546 nan 8.290 nan 0.000 0.539 174 I N 1.496 122.033 120.570 -0.055 0.000 2.671 174 I HA 0.060 4.229 4.170 -0.002 0.000 0.285 174 I C 1.815 177.961 176.117 0.049 0.000 1.148 174 I CA 0.203 61.499 61.300 -0.006 0.000 1.386 174 I CB 0.115 38.124 38.000 0.017 0.000 1.406 174 I HN 0.444 nan 8.210 nan 0.000 0.540 175 I N 4.442 125.037 120.570 0.043 0.000 2.333 175 I HA -0.115 4.053 4.170 -0.002 0.000 0.246 175 I C 1.049 177.218 176.117 0.087 0.000 1.106 175 I CA 0.951 62.294 61.300 0.071 0.000 1.411 175 I CB 0.067 38.099 38.000 0.053 0.000 1.082 175 I HN 0.765 nan 8.210 nan 0.000 0.420 176 S N -0.805 114.944 115.700 0.081 0.000 2.587 176 S HA 0.566 5.035 4.470 -0.002 0.000 0.269 176 S C -0.490 174.119 174.600 0.016 0.000 1.154 176 S CA -0.554 57.667 58.200 0.035 0.000 0.824 176 S CB 1.802 65.075 63.200 0.121 0.000 1.118 176 S HN 0.145 nan 8.310 nan 0.000 0.462 177 T N -0.631 113.809 114.554 -0.189 0.000 2.909 177 T HA 0.796 5.145 4.350 -0.002 0.000 0.299 177 T C -1.622 172.794 174.700 -0.474 0.000 1.073 177 T CA -0.605 61.410 62.100 -0.141 0.000 0.999 177 T CB 1.306 70.100 68.868 -0.123 0.000 1.098 177 T HN 0.832 nan 8.240 nan 0.000 0.477 178 H N 0.612 119.649 119.070 -0.055 0.000 2.759 178 H HA 0.713 5.267 4.556 -0.002 0.000 0.354 178 H C -0.841 174.365 175.328 -0.203 0.000 1.074 178 H CA -0.702 55.287 56.048 -0.100 0.000 1.226 178 H CB 1.571 31.364 29.762 0.051 0.000 1.648 178 H HN 0.598 nan 8.280 nan 0.000 0.529 179 L N 3.383 124.372 121.223 -0.389 0.000 2.381 179 L HA 0.587 4.925 4.340 -0.002 0.000 0.268 179 L C -0.480 175.858 176.870 -0.888 0.000 0.997 179 L CA -0.809 53.669 54.840 -0.604 0.000 0.818 179 L CB 2.083 43.598 42.059 -0.907 0.000 1.310 179 L HN 0.623 nan 8.230 nan 0.000 0.416 180 H N 0.946 119.689 119.070 -0.545 0.000 2.990 180 H HA 0.871 5.426 4.556 -0.002 0.000 0.343 180 H C -1.122 173.686 175.328 -0.867 0.000 1.270 180 H CA -0.780 54.789 56.048 -0.798 0.000 1.118 180 H CB 2.452 31.428 29.762 -1.311 0.000 1.861 180 H HN 0.732 nan 8.280 nan 0.000 0.544 181 A N 0.893 123.341 122.820 -0.619 0.000 2.599 181 A HA 0.404 4.723 4.320 -0.002 0.000 0.294 181 A C -1.851 175.719 177.584 -0.023 0.000 1.055 181 A CA -0.563 51.287 52.037 -0.311 0.000 0.683 181 A CB 2.048 21.017 19.000 -0.052 0.000 1.278 181 A HN 0.596 nan 8.150 nan 0.000 0.412 182 D N 0.894 121.448 120.400 0.257 0.000 2.323 182 D HA 0.390 5.029 4.640 -0.002 0.000 0.242 182 D C 0.983 177.425 176.300 0.238 0.000 1.347 182 D CA 0.436 54.630 54.000 0.324 0.000 0.988 182 D CB 1.109 42.278 40.800 0.615 0.000 1.314 182 D HN 0.777 nan 8.370 nan 0.000 0.564 183 G N 1.361 110.220 108.800 0.098 0.000 2.625 183 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.214 183 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.214 183 G C 1.330 176.208 174.900 -0.037 0.000 1.132 183 G CA 0.953 46.074 45.100 0.036 0.000 0.782 183 G HN 0.481 nan 8.290 nan 0.000 0.538 184 S N -0.659 114.980 115.700 -0.102 0.000 2.595 184 S HA 0.017 4.486 4.470 -0.002 0.000 0.235 184 S C 1.316 175.699 174.600 -0.361 0.000 0.974 184 S CA 0.278 58.334 58.200 -0.239 0.000 0.942 184 S CB -0.403 62.605 63.200 -0.319 0.000 0.766 184 S HN 0.404 nan 8.310 nan 0.000 0.536 185 Y N 1.278 121.420 120.300 -0.263 0.000 2.607 185 Y HA 0.466 5.015 4.550 -0.002 0.000 0.266 185 Y C 2.183 177.775 175.900 -0.514 0.000 1.178 185 Y CA -0.744 57.022 58.100 -0.557 0.000 1.226 185 Y CB -0.388 37.264 38.460 -1.346 0.000 1.144 185 Y HN 0.317 nan 8.280 nan 0.000 0.528 186 G N 0.460 109.183 108.800 -0.128 0.000 2.469 186 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.220 186 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.220 186 G C 1.400 176.297 174.900 -0.005 0.000 1.136 186 G CA 1.117 46.189 45.100 -0.047 0.000 0.759 186 G HN 0.453 nan 8.290 nan 0.000 0.562 187 E N -0.062 120.133 120.200 -0.007 0.000 2.347 187 E HA 0.091 4.440 4.350 -0.002 0.000 0.196 187 E C 2.274 178.919 176.600 0.074 0.000 1.008 187 E CA 0.018 56.437 56.400 0.032 0.000 0.852 187 E CB -0.085 29.630 29.700 0.025 0.000 0.783 187 E HN 0.405 nan 8.360 nan 0.000 0.505 188 L N 0.474 121.749 121.223 0.086 0.000 2.465 188 L HA 0.050 4.388 4.340 -0.002 0.000 0.224 188 L C 0.182 177.216 176.870 0.272 0.000 1.145 188 L CA 0.110 55.063 54.840 0.187 0.000 0.834 188 L CB 0.214 42.425 42.059 0.254 0.000 0.944 188 L HN 0.129 nan 8.230 nan 0.000 0.451 189 L N -0.152 121.228 121.223 0.261 0.000 2.614 189 L HA 0.441 4.780 4.340 -0.002 0.000 0.264 189 L C -0.651 176.328 176.870 0.181 0.000 0.940 189 L CA -0.024 54.979 54.840 0.272 0.000 0.903 189 L CB 1.836 44.143 42.059 0.414 0.000 1.306 189 L HN 0.022 nan 8.230 nan 0.000 0.410 190 T N 2.457 117.084 114.554 0.122 0.000 2.853 190 T HA 0.731 5.080 4.350 -0.002 0.000 0.311 190 T C -1.934 172.790 174.700 0.041 0.000 1.307 190 T CA -0.640 61.505 62.100 0.075 0.000 1.019 190 T CB 1.555 70.459 68.868 0.061 0.000 1.264 190 T HN 0.805 nan 8.240 nan 0.000 0.497 191 L N 2.622 123.857 121.223 0.021 0.000 2.485 191 L HA 0.648 4.986 4.340 -0.002 0.000 0.260 191 L C -2.843 174.025 176.870 -0.002 0.000 0.998 191 L CA -1.625 53.214 54.840 -0.002 0.000 0.883 191 L CB 0.989 43.035 42.059 -0.023 0.000 1.196 191 L HN 0.573 nan 8.230 nan 0.000 0.443 192 P HA 0.339 nan 4.420 nan 0.000 0.275 192 P C -0.663 176.622 177.300 -0.025 0.000 1.227 192 P CA -0.096 62.998 63.100 -0.010 0.000 0.781 192 P CB 0.692 32.386 31.700 -0.009 0.000 0.906 193 N N -0.012 118.673 118.700 -0.024 0.000 2.364 193 N HA 0.434 5.173 4.740 -0.002 0.000 0.264 193 N C -0.120 175.365 175.510 -0.043 0.000 1.263 193 N CA -0.815 52.215 53.050 -0.034 0.000 0.959 193 N CB 0.314 38.785 38.487 -0.026 0.000 1.204 193 N HN 0.429 nan 8.380 nan 0.000 0.550 194 A N 0.443 123.232 122.820 -0.051 0.000 2.540 194 A HA -0.053 4.266 4.320 -0.002 0.000 0.239 194 A C -0.182 177.379 177.584 -0.040 0.000 1.061 194 A CA 0.299 52.304 52.037 -0.054 0.000 0.758 194 A CB -0.017 18.947 19.000 -0.059 0.000 0.991 194 A HN 0.582 nan 8.150 nan 0.000 0.502 195 D N 2.269 122.647 120.400 -0.037 0.000 2.393 195 D HA 0.124 4.763 4.640 -0.002 0.000 0.232 195 D C 1.127 177.414 176.300 -0.023 0.000 1.192 195 D CA -0.348 53.637 54.000 -0.026 0.000 0.882 195 D CB 0.397 41.183 40.800 -0.023 0.000 1.038 195 D HN 0.493 nan 8.370 nan 0.000 0.499 196 R N 3.056 123.545 120.500 -0.019 0.000 2.083 196 R HA -0.162 4.177 4.340 -0.002 0.000 0.237 196 R C 1.882 178.175 176.300 -0.011 0.000 1.137 196 R CA 1.415 57.506 56.100 -0.015 0.000 0.951 196 R CB -1.089 29.205 30.300 -0.010 0.000 0.851 196 R HN 0.480 nan 8.270 nan 0.000 0.434 197 V N 1.229 121.138 119.914 -0.008 0.000 2.719 197 V HA -0.063 4.055 4.120 -0.002 0.000 0.252 197 V C 0.594 176.684 176.094 -0.007 0.000 1.065 197 V CA 1.522 63.819 62.300 -0.006 0.000 1.086 197 V CB -0.283 31.538 31.823 -0.003 0.000 0.700 197 V HN 0.310 nan 8.190 nan 0.000 0.467 198 N N 1.382 120.076 118.700 -0.010 0.000 2.727 198 N HA 0.238 4.977 4.740 -0.002 0.000 0.252 198 N C -2.502 172.998 175.510 -0.016 0.000 1.283 198 N CA -0.950 52.093 53.050 -0.011 0.000 0.782 198 N CB 1.646 40.128 38.487 -0.008 0.000 1.199 198 N HN 0.301 nan 8.380 nan 0.000 0.520 199 P HA -0.192 nan 4.420 nan 0.000 0.229 199 P C 0.794 178.076 177.300 -0.029 0.000 1.150 199 P CA 1.332 64.417 63.100 -0.026 0.000 0.765 199 P CB 0.418 32.104 31.700 -0.023 0.000 0.783 200 E N -0.349 119.838 120.200 -0.022 0.000 2.170 200 E HA -0.063 4.285 4.350 -0.002 0.000 0.191 200 E C 0.544 177.130 176.600 -0.024 0.000 0.981 200 E CA 0.026 56.413 56.400 -0.021 0.000 0.830 200 E CB -1.184 28.509 29.700 -0.013 0.000 0.775 200 E HN 0.065 nan 8.360 nan 0.000 0.470 201 N N 1.671 120.357 118.700 -0.022 0.000 2.294 201 N HA -0.055 4.683 4.740 -0.002 0.000 0.248 201 N C -0.435 175.053 175.510 -0.038 0.000 1.242 201 N CA 0.355 53.392 53.050 -0.021 0.000 0.848 201 N CB 0.628 39.105 38.487 -0.017 0.000 1.084 201 N HN 0.187 nan 8.380 nan 0.000 0.457 202 S N 0.804 116.487 115.700 -0.029 0.000 2.568 202 S HA 0.148 4.616 4.470 -0.002 0.000 0.282 202 S C 1.248 175.800 174.600 -0.079 0.000 1.338 202 S CA -0.538 57.629 58.200 -0.055 0.000 1.045 202 S CB 0.029 63.236 63.200 0.011 0.000 0.873 202 S HN 0.547 nan 8.310 nan 0.000 0.516 203 I N 0.970 121.435 120.570 -0.175 0.000 4.081 203 I HA 0.406 4.575 4.170 -0.002 0.000 0.333 203 I C -0.030 176.015 176.117 -0.119 0.000 1.413 203 I CA -0.661 60.552 61.300 -0.145 0.000 1.110 203 I CB -0.095 37.805 38.000 -0.167 0.000 1.082 203 I HN 0.450 nan 8.210 nan 0.000 0.402 204 H N 2.477 121.536 119.070 -0.018 0.000 2.707 204 H HA 0.311 4.866 4.556 -0.002 0.000 0.359 204 H C -0.115 175.196 175.328 -0.029 0.000 1.113 204 H CA -0.304 55.729 56.048 -0.024 0.000 1.422 204 H CB 2.144 31.899 29.762 -0.012 0.000 1.443 204 H HN 0.255 nan 8.280 nan 0.000 0.591 205 L N 2.424 123.703 121.223 0.094 0.000 2.490 205 L HA 0.069 4.407 4.340 -0.002 0.000 0.274 205 L C 0.645 177.539 176.870 0.040 0.000 1.201 205 L CA 0.167 55.005 54.840 -0.002 0.000 0.869 205 L CB 0.329 42.293 42.059 -0.158 0.000 1.123 205 L HN 0.798 nan 8.230 nan 0.000 0.484 209 G N 2.735 111.636 108.800 0.169 0.000 2.839 209 G HA2 -0.424 3.534 3.960 -0.002 0.000 0.221 209 G HA3 -0.424 3.534 3.960 -0.002 0.000 0.221 209 G C 1.369 176.361 174.900 0.155 0.000 1.271 209 G CA 1.989 47.189 45.100 0.167 0.000 0.789 209 G HN 1.292 nan 8.290 nan 0.000 0.659 210 N N 0.026 118.784 118.700 0.096 0.000 2.192 210 N HA -0.102 4.636 4.740 -0.002 0.000 0.188 210 N C 1.815 177.389 175.510 0.107 0.000 1.013 210 N CA 1.815 54.891 53.050 0.043 0.000 0.863 210 N CB -0.146 38.330 38.487 -0.017 0.000 0.990 210 N HN 0.336 nan 8.380 nan 0.000 0.430 211 E N 0.305 120.583 120.200 0.131 0.000 2.107 211 E HA -0.031 4.318 4.350 -0.002 0.000 0.191 211 E C 2.164 178.870 176.600 0.177 0.000 0.982 211 E CA 0.603 57.094 56.400 0.152 0.000 0.809 211 E CB -0.198 29.604 29.700 0.170 0.000 0.756 211 E HN 0.350 nan 8.360 nan 0.000 0.459 212 V N 1.071 121.108 119.914 0.204 0.000 2.453 212 V HA -0.183 3.936 4.120 -0.002 0.000 0.247 212 V C 2.107 178.149 176.094 -0.087 0.000 1.048 212 V CA 1.281 63.668 62.300 0.145 0.000 1.049 212 V CB -0.621 31.324 31.823 0.202 0.000 0.672 212 V HN 0.145 nan 8.190 nan 0.000 0.457 213 F N 2.115 121.982 119.950 -0.139 0.000 2.091 213 F HA -0.277 4.249 4.527 -0.003 0.000 0.299 213 F C 2.465 178.107 175.800 -0.263 0.000 1.103 213 F CA 2.810 60.692 58.000 -0.197 0.000 1.228 213 F CB -0.431 38.504 39.000 -0.109 0.000 0.984 213 F HN 0.114 nan 8.300 nan 0.000 0.477 214 K N 0.146 120.617 120.400 0.119 0.000 2.002 214 K HA -0.084 4.234 4.320 -0.002 0.000 0.209 214 K C 1.956 178.414 176.600 -0.236 0.000 1.048 214 K CA 2.007 58.293 56.287 -0.003 0.000 0.930 214 K CB -1.674 30.860 32.500 0.056 0.000 0.714 214 K HN 0.270 nan 8.250 nan 0.000 0.438 215 V N 1.032 120.777 119.914 -0.282 0.000 2.343 215 V HA -0.162 3.957 4.120 -0.002 0.000 0.247 215 V C 2.924 178.529 176.094 -0.815 0.000 1.051 215 V CA 1.732 63.783 62.300 -0.415 0.000 1.036 215 V CB -0.968 30.656 31.823 -0.331 0.000 0.654 215 V HN 0.671 nan 8.190 nan 0.000 0.451 216 A N 0.254 122.327 122.820 -1.244 0.000 1.873 216 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 216 A C 2.423 179.411 177.584 -0.993 0.000 1.193 216 A CA 2.452 53.416 52.037 -1.789 0.000 0.629 216 A CB -0.871 17.200 19.000 -1.549 0.000 0.826 216 A HN 0.340 nan 8.150 nan 0.000 0.447 217 V N -0.226 119.232 119.914 -0.759 0.000 2.295 217 V HA -0.249 3.870 4.120 -0.002 0.000 0.246 217 V C 2.752 178.559 176.094 -0.479 0.000 1.049 217 V CA 2.519 64.483 62.300 -0.560 0.000 1.024 217 V CB -1.426 30.105 31.823 -0.485 0.000 0.648 217 V HN 0.639 nan 8.190 nan 0.000 0.447 218 T N -0.437 113.814 114.554 -0.506 0.000 2.720 218 T HA -0.177 4.172 4.350 -0.002 0.000 0.268 218 T C 1.830 176.030 174.700 -0.835 0.000 1.037 218 T CA 1.504 63.244 62.100 -0.601 0.000 1.144 218 T CB -0.230 68.334 68.868 -0.507 0.000 0.864 218 T HN 0.445 nan 8.240 nan 0.000 0.444 219 E N 0.809 120.572 120.200 -0.729 0.000 2.230 219 E HA 0.152 4.500 4.350 -0.002 0.000 0.192 219 E C 2.294 178.644 176.600 -0.416 0.000 0.987 219 E CA 0.295 56.276 56.400 -0.698 0.000 0.841 219 E CB -0.327 28.631 29.700 -1.236 0.000 0.783 219 E HN 0.451 nan 8.360 nan 0.000 0.481 220 L N 0.443 121.444 121.223 -0.370 0.000 2.093 220 L HA -0.101 4.238 4.340 -0.002 0.000 0.208 220 L C 2.426 179.249 176.870 -0.078 0.000 1.085 220 L CA 1.068 55.813 54.840 -0.158 0.000 0.755 220 L CB -0.445 41.502 42.059 -0.186 0.000 0.904 220 L HN 0.059 nan 8.230 nan 0.000 0.435 221 A N -0.686 122.056 122.820 -0.129 0.000 1.855 221 A HA -0.222 4.097 4.320 -0.002 0.000 0.215 221 A C 2.023 179.664 177.584 0.094 0.000 1.191 221 A CA 1.379 53.400 52.037 -0.027 0.000 0.613 221 A CB -0.962 18.012 19.000 -0.042 0.000 0.829 221 A HN 0.452 nan 8.150 nan 0.000 0.442 222 H N -1.306 117.728 119.070 -0.059 0.000 2.387 222 H HA -0.079 4.476 4.556 -0.002 0.000 0.299 222 H C 2.025 177.367 175.328 0.023 0.000 1.099 222 H CA 1.310 57.345 56.048 -0.023 0.000 1.315 222 H CB -0.023 29.719 29.762 -0.033 0.000 1.380 222 H HN 0.480 nan 8.280 nan 0.000 0.513 223 I N 0.399 121.088 120.570 0.197 0.000 2.617 223 I HA -0.171 3.997 4.170 -0.002 0.000 0.256 223 I C 1.905 178.084 176.117 0.104 0.000 1.167 223 I CA 0.354 61.780 61.300 0.209 0.000 1.469 223 I CB 0.153 38.391 38.000 0.397 0.000 1.098 223 I HN 0.039 nan 8.210 nan 0.000 0.436 224 V N 0.998 120.964 119.914 0.087 0.000 2.358 224 V HA -0.270 3.849 4.120 -0.002 0.000 0.246 224 V C 1.987 178.094 176.094 0.021 0.000 1.047 224 V CA 2.010 64.342 62.300 0.054 0.000 1.035 224 V CB -0.644 31.209 31.823 0.050 0.000 0.658 224 V HN 0.426 nan 8.190 nan 0.000 0.452 225 D N -0.498 119.917 120.400 0.024 0.000 2.149 225 D HA -0.170 4.469 4.640 -0.002 0.000 0.201 225 D C 2.131 178.418 176.300 -0.021 0.000 0.972 225 D CA 1.291 55.293 54.000 0.004 0.000 0.835 225 D CB -0.094 40.710 40.800 0.006 0.000 0.966 225 D HN 0.603 nan 8.370 nan 0.000 0.476 226 E N 0.488 120.673 120.200 -0.024 0.000 2.085 226 E HA -0.161 4.188 4.350 -0.002 0.000 0.194 226 E C 1.540 178.022 176.600 -0.196 0.000 0.994 226 E CA 1.419 57.781 56.400 -0.064 0.000 0.801 226 E CB 0.139 29.832 29.700 -0.012 0.000 0.743 226 E HN 0.087 nan 8.360 nan 0.000 0.453 227 T N 1.304 115.697 114.554 -0.268 0.000 2.867 227 T HA -0.077 4.271 4.350 -0.002 0.000 0.268 227 T C 1.855 176.499 174.700 -0.094 0.000 1.057 227 T CA 0.905 62.793 62.100 -0.354 0.000 1.136 227 T CB -0.069 68.698 68.868 -0.169 0.000 0.874 227 T HN 0.151 nan 8.240 nan 0.000 0.466 228 L N 0.739 121.936 121.223 -0.043 0.000 2.023 228 L HA 0.013 4.351 4.340 -0.002 0.000 0.205 228 L C 3.112 179.984 176.870 0.004 0.000 1.073 228 L CA 1.193 56.032 54.840 -0.001 0.000 0.745 228 L CB -0.737 41.324 42.059 0.004 0.000 0.900 228 L HN 0.218 nan 8.230 nan 0.000 0.435 229 A N 0.136 122.952 122.820 -0.007 0.000 1.978 229 A HA -0.182 4.137 4.320 -0.002 0.000 0.220 229 A C 2.485 180.085 177.584 0.025 0.000 1.170 229 A CA 1.708 53.749 52.037 0.007 0.000 0.636 229 A CB -0.658 18.342 19.000 0.001 0.000 0.810 229 A HN 0.426 nan 8.150 nan 0.000 0.448 230 A N 0.071 122.910 122.820 0.033 0.000 1.972 230 A HA -0.142 4.177 4.320 -0.002 0.000 0.219 230 A C 1.437 179.072 177.584 0.085 0.000 1.169 230 A CA 1.693 53.784 52.037 0.091 0.000 0.635 230 A CB -0.479 18.646 19.000 0.209 0.000 0.810 230 A HN 0.627 nan 8.150 nan 0.000 0.446 231 N N -0.711 118.030 118.700 0.070 0.000 2.238 231 N HA 0.128 4.867 4.740 -0.002 0.000 0.222 231 N C -0.051 175.483 175.510 0.041 0.000 1.133 231 N CA 0.173 53.260 53.050 0.062 0.000 0.854 231 N CB 0.188 38.718 38.487 0.072 0.000 1.041 231 N HN 0.434 nan 8.380 nan 0.000 0.510 232 N N 0.813 119.533 118.700 0.033 0.000 2.688 232 N HA -0.183 4.556 4.740 -0.002 0.000 0.258 232 N C -1.511 174.011 175.510 0.020 0.000 1.016 232 N CA 0.598 53.662 53.050 0.023 0.000 0.747 232 N CB -0.873 37.627 38.487 0.022 0.000 0.895 232 N HN 0.319 nan 8.380 nan 0.000 0.543 233 L N 0.101 121.335 121.223 0.020 0.000 2.370 233 L HA 0.504 4.842 4.340 -0.002 0.000 0.266 233 L C 0.184 177.061 176.870 0.012 0.000 1.002 233 L CA -1.073 53.778 54.840 0.018 0.000 0.818 233 L CB 1.860 43.934 42.059 0.026 0.000 1.325 233 L HN 0.203 nan 8.230 nan 0.000 0.418 234 D N -0.083 120.322 120.400 0.008 0.000 2.229 234 D HA 0.296 4.935 4.640 -0.002 0.000 0.249 234 D C 0.992 177.293 176.300 0.002 0.000 1.027 234 D CA -0.384 53.618 54.000 0.003 0.000 0.923 234 D CB 1.485 42.285 40.800 -0.002 0.000 1.174 234 D HN 0.330 nan 8.370 nan 0.000 0.443 235 R N 0.437 120.937 120.500 -0.001 0.000 2.103 235 R HA -0.157 4.182 4.340 -0.002 0.000 0.242 235 R C 2.028 178.321 176.300 -0.011 0.000 1.142 235 R CA 1.779 57.877 56.100 -0.002 0.000 0.960 235 R CB -0.386 29.911 30.300 -0.006 0.000 0.858 235 R HN 0.550 nan 8.270 nan 0.000 0.439 236 S N 0.475 116.165 115.700 -0.017 0.000 2.500 236 S HA -0.155 4.313 4.470 -0.002 0.000 0.239 236 S C 1.638 176.220 174.600 -0.030 0.000 0.989 236 S CA 0.866 59.049 58.200 -0.029 0.000 0.951 236 S CB -0.074 63.110 63.200 -0.026 0.000 0.759 236 S HN 0.389 nan 8.310 nan 0.000 0.523 237 Q N 0.212 120.003 119.800 -0.015 0.000 2.432 237 Q HA 0.298 4.637 4.340 -0.002 0.000 0.205 237 Q C -0.004 175.993 176.000 -0.005 0.000 0.945 237 Q CA 0.082 55.880 55.803 -0.009 0.000 0.924 237 Q CB -0.077 28.663 28.738 0.003 0.000 1.016 237 Q HN 0.566 nan 8.270 nan 0.000 0.503 238 L N 1.354 122.574 121.223 -0.005 0.000 2.380 238 L HA 0.024 4.363 4.340 -0.002 0.000 0.273 238 L C 0.735 177.575 176.870 -0.050 0.000 1.138 238 L CA -0.154 54.692 54.840 0.010 0.000 0.832 238 L CB 0.626 42.702 42.059 0.029 0.000 1.124 238 L HN 0.088 nan 8.230 nan 0.000 0.454 239 D N 1.500 121.874 120.400 -0.044 0.000 2.324 239 D HA 0.033 4.672 4.640 -0.002 0.000 0.212 239 D C -0.459 175.538 176.300 -0.505 0.000 0.984 239 D CA 0.984 54.832 54.000 -0.253 0.000 0.885 239 D CB 0.439 41.155 40.800 -0.139 0.000 0.996 239 D HN 0.380 nan 8.370 nan 0.000 0.505 240 W N 0.685 122.001 121.300 0.026 0.000 3.274 240 W HA 0.415 5.073 4.660 -0.004 0.000 0.327 240 W C -1.152 175.385 176.519 0.029 0.000 1.172 240 W CA -0.922 56.431 57.345 0.013 0.000 1.217 240 W CB 1.451 30.906 29.460 -0.008 0.000 1.376 240 W HN -0.302 nan 8.180 nan 0.000 0.507 241 L N 4.058 125.470 121.223 0.315 0.000 2.313 241 L HA 0.785 5.124 4.340 -0.002 0.000 0.283 241 L C -1.074 175.904 176.870 0.180 0.000 1.013 241 L CA -0.730 54.228 54.840 0.196 0.000 0.816 241 L CB 1.509 43.641 42.059 0.121 0.000 1.236 241 L HN 0.233 nan 8.230 nan 0.000 0.419 242 V N 7.715 127.713 119.914 0.140 0.000 2.289 242 V HA 0.465 4.584 4.120 -0.002 0.000 0.272 242 V C -2.179 173.972 176.094 0.096 0.000 1.026 242 V CA -1.012 61.337 62.300 0.082 0.000 0.807 242 V CB 1.081 32.931 31.823 0.046 0.000 1.044 242 V HN 0.710 nan 8.190 nan 0.000 0.443 243 P HA 0.236 nan 4.420 nan 0.000 0.280 243 P C -0.582 176.779 177.300 0.103 0.000 1.272 243 P CA -0.497 62.662 63.100 0.097 0.000 0.819 243 P CB 1.048 32.779 31.700 0.051 0.000 1.122 244 H N 1.811 120.920 119.070 0.064 0.000 2.764 244 H HA 0.066 4.621 4.556 -0.002 0.000 0.341 244 H C -0.262 175.083 175.328 0.028 0.000 1.072 244 H CA 0.032 56.121 56.048 0.070 0.000 1.444 244 H CB 0.679 30.510 29.762 0.115 0.000 1.458 244 H HN 0.274 nan 8.280 nan 0.000 0.572 245 Q N 4.670 124.170 119.800 -0.500 0.000 2.553 245 Q HA 0.211 4.550 4.340 -0.002 0.000 0.221 245 Q C 0.155 175.851 176.000 -0.508 0.000 1.219 245 Q CA -0.014 55.557 55.803 -0.385 0.000 0.955 245 Q CB 1.143 29.752 28.738 -0.216 0.000 1.399 245 Q HN 0.701 nan 8.270 nan 0.000 0.551 246 A N 2.728 125.305 122.820 -0.405 0.000 1.997 246 A HA 0.123 4.442 4.320 -0.002 0.000 0.214 246 A C 0.730 178.225 177.584 -0.147 0.000 1.458 246 A CA 0.406 52.296 52.037 -0.244 0.000 0.692 246 A CB 0.514 19.483 19.000 -0.051 0.000 1.145 246 A HN 0.515 nan 8.150 nan 0.000 0.515 247 N N -0.410 118.228 118.700 -0.102 0.000 2.260 247 N HA 0.282 5.021 4.740 -0.002 0.000 0.293 247 N C -0.033 175.444 175.510 -0.054 0.000 1.058 247 N CA -0.493 52.530 53.050 -0.045 0.000 0.824 247 N CB 2.057 40.584 38.487 0.067 0.000 1.551 247 N HN 0.067 nan 8.380 nan 0.000 0.475 248 L N 4.553 125.748 121.223 -0.047 0.000 2.187 248 L HA -0.122 4.216 4.340 -0.002 0.000 0.213 248 L C 2.626 179.478 176.870 -0.030 0.000 1.100 248 L CA 2.270 57.081 54.840 -0.049 0.000 0.765 248 L CB -0.552 41.477 42.059 -0.049 0.000 0.904 248 L HN 0.751 nan 8.230 nan 0.000 0.437 249 R N -0.141 120.373 120.500 0.024 0.000 2.073 249 R HA -0.024 4.314 4.340 -0.002 0.000 0.229 249 R C 2.079 178.357 176.300 -0.037 0.000 1.120 249 R CA 1.908 58.058 56.100 0.083 0.000 0.967 249 R CB -1.560 28.916 30.300 0.294 0.000 0.862 249 R HN 0.565 nan 8.270 nan 0.000 0.436 250 I N 0.453 120.900 120.570 -0.206 0.000 2.179 250 I HA -0.230 3.939 4.170 -0.002 0.000 0.242 250 I C 2.483 178.463 176.117 -0.228 0.000 1.088 250 I CA 1.570 62.614 61.300 -0.427 0.000 1.357 250 I CB -0.332 37.374 38.000 -0.490 0.000 1.051 250 I HN 0.235 nan 8.210 nan 0.000 0.409 251 I N 0.266 120.749 120.570 -0.144 0.000 2.127 251 I HA -0.306 3.863 4.170 -0.002 0.000 0.241 251 I C 2.638 178.712 176.117 -0.071 0.000 1.075 251 I CA 1.490 62.735 61.300 -0.091 0.000 1.334 251 I CB -0.505 37.455 38.000 -0.067 0.000 1.040 251 I HN 0.164 nan 8.210 nan 0.000 0.405 252 S N 0.762 116.425 115.700 -0.061 0.000 2.382 252 S HA -0.133 4.336 4.470 -0.002 0.000 0.228 252 S C 2.234 176.805 174.600 -0.048 0.000 1.027 252 S CA 1.306 59.480 58.200 -0.043 0.000 0.991 252 S CB -0.349 62.833 63.200 -0.030 0.000 0.823 252 S HN 0.555 nan 8.310 nan 0.000 0.469 253 A N 1.389 124.168 122.820 -0.068 0.000 1.930 253 A HA -0.075 4.244 4.320 -0.002 0.000 0.217 253 A C 2.317 179.850 177.584 -0.085 0.000 1.175 253 A CA 1.871 53.864 52.037 -0.073 0.000 0.627 253 A CB -1.211 17.726 19.000 -0.105 0.000 0.815 253 A HN 0.481 nan 8.150 nan 0.000 0.443 254 T N 0.435 114.926 114.554 -0.106 0.000 2.737 254 T HA 0.001 4.350 4.350 -0.002 0.000 0.265 254 T C 2.252 176.922 174.700 -0.049 0.000 1.038 254 T CA 1.540 63.587 62.100 -0.088 0.000 1.144 254 T CB -0.486 68.327 68.868 -0.092 0.000 0.866 254 T HN 0.573 nan 8.240 nan 0.000 0.434 255 A N 1.890 124.686 122.820 -0.040 0.000 1.877 255 A HA -0.134 4.184 4.320 -0.002 0.000 0.216 255 A C 2.198 179.766 177.584 -0.028 0.000 1.186 255 A CA 2.135 54.157 52.037 -0.026 0.000 0.620 255 A CB -0.590 18.398 19.000 -0.021 0.000 0.822 255 A HN 0.389 nan 8.150 nan 0.000 0.443 256 K N 0.133 120.514 120.400 -0.032 0.000 2.044 256 K HA -0.176 4.143 4.320 -0.002 0.000 0.210 256 K C 2.151 178.736 176.600 -0.025 0.000 1.049 256 K CA 2.778 59.048 56.287 -0.028 0.000 0.927 256 K CB -0.644 31.840 32.500 -0.028 0.000 0.713 256 K HN 0.365 nan 8.250 nan 0.000 0.443 257 K N 0.011 120.394 120.400 -0.029 0.000 2.148 257 K HA -0.026 4.293 4.320 -0.002 0.000 0.204 257 K C 1.879 178.470 176.600 -0.014 0.000 1.050 257 K CA 1.616 57.890 56.287 -0.022 0.000 0.942 257 K CB -0.641 31.842 32.500 -0.029 0.000 0.724 257 K HN 0.128 nan 8.250 nan 0.000 0.446 258 L N -0.445 120.769 121.223 -0.015 0.000 2.591 258 L HA 0.312 4.650 4.340 -0.002 0.000 0.228 258 L C 1.338 178.199 176.870 -0.015 0.000 1.133 258 L CA 0.815 55.649 54.840 -0.010 0.000 0.880 258 L CB -0.868 41.188 42.059 -0.004 0.000 1.033 258 L HN 0.719 nan 8.230 nan 0.000 0.450 264 N N 0.321 118.914 118.700 -0.179 0.000 2.273 264 N HA 0.273 5.011 4.740 -0.002 0.000 0.231 264 N C -1.157 174.395 175.510 0.071 0.000 1.134 264 N CA 0.164 52.983 53.050 -0.386 0.000 0.856 264 N CB 1.557 39.821 38.487 -0.370 0.000 1.068 264 N HN -0.088 nan 8.380 nan 0.000 0.510 265 V N 0.619 120.677 119.914 0.240 0.000 2.735 265 V HA 0.398 4.517 4.120 -0.002 0.000 0.310 265 V C -0.164 176.085 176.094 0.258 0.000 1.061 265 V CA -0.993 61.457 62.300 0.249 0.000 0.913 265 V CB 2.342 34.224 31.823 0.097 0.000 1.005 265 V HN -0.228 nan 8.190 nan 0.000 0.428 266 V N 4.775 124.775 119.914 0.143 0.000 2.364 266 V HA 0.427 4.546 4.120 -0.002 0.000 0.272 266 V C -0.125 175.943 176.094 -0.043 0.000 1.036 266 V CA -0.392 61.900 62.300 -0.012 0.000 0.880 266 V CB 1.442 33.180 31.823 -0.141 0.000 0.991 266 V HN 0.605 nan 8.190 nan 0.000 0.460 267 V N 4.717 124.593 119.914 -0.063 0.000 2.459 267 V HA 0.517 4.635 4.120 -0.002 0.000 0.295 267 V C 0.813 176.812 176.094 -0.158 0.000 1.029 267 V CA 0.195 62.440 62.300 -0.092 0.000 0.874 267 V CB 1.783 33.568 31.823 -0.064 0.000 0.985 267 V HN 1.017 nan 8.190 nan 0.000 0.438 268 T N 0.358 114.783 114.554 -0.215 0.000 3.009 268 T HA 0.071 4.420 4.350 -0.002 0.000 0.267 268 T C 1.430 175.936 174.700 -0.324 0.000 0.942 268 T CA 0.407 62.279 62.100 -0.380 0.000 0.883 268 T CB -0.106 68.378 68.868 -0.640 0.000 1.192 268 T HN 0.469 nan 8.240 nan 0.000 0.524 269 L N 1.301 122.416 121.223 -0.180 0.000 2.353 269 L HA 0.050 4.389 4.340 -0.002 0.000 0.220 269 L C 1.986 178.817 176.870 -0.065 0.000 1.133 269 L CA 1.883 56.662 54.840 -0.103 0.000 0.798 269 L CB -0.823 41.169 42.059 -0.113 0.000 0.922 269 L HN 0.170 nan 8.230 nan 0.000 0.445 270 D N 0.583 120.936 120.400 -0.077 0.000 2.219 270 D HA -0.229 4.410 4.640 -0.002 0.000 0.205 270 D C 1.857 178.147 176.300 -0.018 0.000 0.970 270 D CA 1.223 55.195 54.000 -0.048 0.000 0.851 270 D CB -0.166 40.602 40.800 -0.053 0.000 0.943 270 D HN 0.530 nan 8.370 nan 0.000 0.488 271 R N -1.258 119.236 120.500 -0.010 0.000 2.344 271 R HA 0.237 4.576 4.340 -0.002 0.000 0.209 271 R C 1.620 178.102 176.300 0.303 0.000 0.886 271 R CA 0.062 56.220 56.100 0.096 0.000 1.040 271 R CB 0.371 30.726 30.300 0.092 0.000 1.114 271 R HN 0.372 nan 8.270 nan 0.000 0.547 272 H N -0.731 118.364 119.070 0.042 0.000 2.855 272 H HA 0.243 4.798 4.556 -0.002 0.000 0.259 272 H C 0.905 176.256 175.328 0.038 0.000 0.972 272 H CA -0.126 55.969 56.048 0.078 0.000 1.213 272 H CB 1.178 30.949 29.762 0.015 0.000 1.451 272 H HN 0.277 nan 8.280 nan 0.000 0.484 273 G N 2.023 110.889 108.800 0.110 0.000 2.645 273 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.239 273 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.239 273 G C -0.364 174.531 174.900 -0.008 0.000 1.331 273 G CA -0.158 44.951 45.100 0.014 0.000 0.890 273 G HN 0.428 nan 8.290 nan 0.000 0.572 274 N N 0.784 119.433 118.700 -0.084 0.000 2.414 274 N HA 0.457 5.196 4.740 -0.002 0.000 0.256 274 N C 1.114 176.695 175.510 0.119 0.000 1.029 274 N CA 0.514 53.513 53.050 -0.085 0.000 0.948 274 N CB 0.817 39.151 38.487 -0.256 0.000 1.102 274 N HN 1.040 nan 8.380 nan 0.000 0.496 275 T N 0.474 115.118 114.554 0.150 0.000 3.243 275 T HA 0.218 4.566 4.350 -0.002 0.000 0.264 275 T C 0.849 175.699 174.700 0.249 0.000 1.000 275 T CA -0.015 62.204 62.100 0.198 0.000 0.901 275 T CB -0.397 68.543 68.868 0.120 0.000 1.083 275 T HN 0.473 nan 8.240 nan 0.000 0.559 276 S N 1.567 117.489 115.700 0.369 0.000 4.059 276 S HA -0.371 4.098 4.470 -0.002 0.000 0.624 276 S C 1.921 176.693 174.600 0.286 0.000 2.019 276 S CA 1.532 59.950 58.200 0.363 0.000 4.197 276 S CB -1.666 61.685 63.200 0.250 0.000 0.215 276 S HN 1.449 nan 8.310 nan 0.000 0.609 277 A N 0.787 123.728 122.820 0.201 0.000 2.070 277 A HA 0.282 4.600 4.320 -0.002 0.000 0.220 277 A C 2.413 180.109 177.584 0.186 0.000 1.159 277 A CA 2.488 54.650 52.037 0.208 0.000 0.656 277 A CB -1.149 17.961 19.000 0.184 0.000 0.800 277 A HN 1.624 nan 8.150 nan 0.000 0.453 278 A N -1.145 121.756 122.820 0.135 0.000 2.119 278 A HA 0.103 4.422 4.320 -0.002 0.000 0.216 278 A C 2.256 179.854 177.584 0.024 0.000 1.152 278 A CA 1.454 53.523 52.037 0.052 0.000 0.708 278 A CB -0.665 18.365 19.000 0.050 0.000 0.805 278 A HN 0.486 nan 8.150 nan 0.000 0.460 279 S N -0.152 115.613 115.700 0.108 0.000 2.365 279 S HA -0.184 4.284 4.470 -0.002 0.000 0.221 279 S C 1.947 176.558 174.600 0.018 0.000 1.037 279 S CA 2.099 60.354 58.200 0.093 0.000 1.060 279 S CB -0.519 62.756 63.200 0.124 0.000 0.974 279 S HN 0.344 nan 8.310 nan 0.000 0.427 280 V N 4.024 123.951 119.914 0.022 0.000 2.255 280 V HA -0.102 4.017 4.120 -0.002 0.000 0.247 280 V C -0.491 175.449 176.094 -0.257 0.000 1.051 280 V CA 2.126 64.392 62.300 -0.057 0.000 1.018 280 V CB -1.820 30.037 31.823 0.055 0.000 0.641 280 V HN 0.551 nan 8.190 nan 0.000 0.445 281 P HA -0.115 nan 4.420 nan 0.000 0.218 281 P C 1.743 178.884 177.300 -0.265 0.000 1.149 281 P CA 1.433 64.155 63.100 -0.630 0.000 0.817 281 P CB -0.173 30.884 31.700 -1.071 0.000 0.785 282 C N -0.073 119.132 119.300 -0.158 0.000 2.457 282 C HA 0.107 4.565 4.460 -0.002 0.000 0.278 282 C C 3.168 178.137 174.990 -0.034 0.000 1.309 282 C CA 1.183 60.171 59.018 -0.050 0.000 1.735 282 C CB -1.639 26.125 27.740 0.040 0.000 1.992 282 C HN 0.250 nan 8.230 nan 0.000 0.493 283 A N 0.062 122.840 122.820 -0.070 0.000 1.929 283 A HA -0.080 4.239 4.320 -0.002 0.000 0.216 283 A C 2.001 179.489 177.584 -0.160 0.000 1.176 283 A CA 1.400 53.365 52.037 -0.119 0.000 0.628 283 A CB -0.574 18.357 19.000 -0.115 0.000 0.816 283 A HN 0.493 nan 8.150 nan 0.000 0.444 284 L N 0.416 121.546 121.223 -0.155 0.000 2.056 284 L HA -0.125 4.213 4.340 -0.002 0.000 0.207 284 L C 1.901 178.661 176.870 -0.183 0.000 1.078 284 L CA 2.821 57.554 54.840 -0.177 0.000 0.749 284 L CB -0.697 41.297 42.059 -0.108 0.000 0.901 284 L HN 0.480 nan 8.230 nan 0.000 0.433 285 D N -0.729 119.589 120.400 -0.136 0.000 2.097 285 D HA -0.273 4.365 4.640 -0.002 0.000 0.195 285 D C 2.101 178.323 176.300 -0.129 0.000 0.989 285 D CA 1.630 55.563 54.000 -0.111 0.000 0.827 285 D CB -0.110 40.642 40.800 -0.081 0.000 0.966 285 D HN 0.556 nan 8.370 nan 0.000 0.456 286 E N -0.511 119.614 120.200 -0.125 0.000 2.038 286 E HA -0.247 4.101 4.350 -0.002 0.000 0.195 286 E C 2.047 178.533 176.600 -0.192 0.000 1.000 286 E CA 1.195 57.516 56.400 -0.131 0.000 0.803 286 E CB -0.278 29.351 29.700 -0.119 0.000 0.750 286 E HN 0.359 nan 8.360 nan 0.000 0.448 287 A N 0.327 122.985 122.820 -0.270 0.000 1.972 287 A HA -0.137 4.182 4.320 -0.002 0.000 0.219 287 A C 2.355 179.710 177.584 -0.382 0.000 1.169 287 A CA 1.405 53.206 52.037 -0.394 0.000 0.635 287 A CB -0.480 18.173 19.000 -0.578 0.000 0.810 287 A HN 0.227 nan 8.150 nan 0.000 0.446 288 V N -0.279 119.438 119.914 -0.329 0.000 2.283 288 V HA -0.221 3.897 4.120 -0.002 0.000 0.243 288 V C 2.552 178.539 176.094 -0.178 0.000 1.039 288 V CA 2.139 64.269 62.300 -0.285 0.000 1.016 288 V CB -0.764 30.917 31.823 -0.237 0.000 0.650 288 V HN 0.520 nan 8.190 nan 0.000 0.449 289 R N 1.008 121.424 120.500 -0.141 0.000 2.152 289 R HA -0.138 4.201 4.340 -0.002 0.000 0.232 289 R C 1.494 177.740 176.300 -0.089 0.000 1.117 289 R CA 1.514 57.556 56.100 -0.096 0.000 0.981 289 R CB -0.280 29.973 30.300 -0.078 0.000 0.870 289 R HN 0.780 nan 8.270 nan 0.000 0.451 290 D N -1.562 118.771 120.400 -0.112 0.000 2.368 290 D HA 0.093 4.731 4.640 -0.002 0.000 0.218 290 D C 0.908 177.158 176.300 -0.084 0.000 1.112 290 D CA 0.444 54.391 54.000 -0.088 0.000 0.834 290 D CB 0.482 41.229 40.800 -0.088 0.000 0.953 290 D HN 0.175 nan 8.370 nan 0.000 0.505 291 G N 0.749 109.489 108.800 -0.100 0.000 2.143 291 G HA2 -0.403 3.556 3.960 -0.002 0.000 0.249 291 G HA3 -0.403 3.556 3.960 -0.002 0.000 0.249 291 G C 1.192 176.050 174.900 -0.070 0.000 0.981 291 G CA 0.360 45.416 45.100 -0.073 0.000 0.665 291 G HN 0.415 nan 8.290 nan 0.000 0.528 292 R N -0.564 119.834 120.500 -0.170 0.000 2.062 292 R HA 0.092 4.431 4.340 -0.002 0.000 0.231 292 R C 1.165 177.340 176.300 -0.209 0.000 1.136 292 R CA 1.228 57.209 56.100 -0.197 0.000 0.948 292 R CB -0.119 29.823 30.300 -0.596 0.000 0.845 292 R HN 0.391 nan 8.270 nan 0.000 0.430 293 I N 2.789 123.065 120.570 -0.490 0.000 2.406 293 I HA 0.083 4.252 4.170 -0.002 0.000 0.293 293 I C 0.788 176.827 176.117 -0.130 0.000 1.101 293 I CA 0.091 61.149 61.300 -0.404 0.000 1.334 293 I CB -0.266 37.296 38.000 -0.730 0.000 1.421 293 I HN 0.124 nan 8.210 nan 0.000 0.513 294 K N 8.024 128.470 120.400 0.078 0.000 2.168 294 K HA 0.722 5.041 4.320 -0.002 0.000 0.239 294 K C -2.755 173.925 176.600 0.133 0.000 0.999 294 K CA -1.716 54.625 56.287 0.091 0.000 0.900 294 K CB -0.126 32.442 32.500 0.114 0.000 1.111 294 K HN 0.347 nan 8.250 nan 0.000 0.452 295 P HA 0.169 nan 4.420 nan 0.000 0.263 295 P C 0.868 178.240 177.300 0.121 0.000 1.195 295 P CA 1.953 65.129 63.100 0.126 0.000 0.762 295 P CB 0.711 32.462 31.700 0.085 0.000 0.799 296 G N 1.916 110.796 108.800 0.134 0.000 2.225 296 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.254 296 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.254 296 G C 0.130 175.106 174.900 0.127 0.000 0.988 296 G CA -0.353 44.808 45.100 0.102 0.000 0.625 296 G HN 0.568 nan 8.290 nan 0.000 0.527 297 Q N -0.169 119.744 119.800 0.189 0.000 2.340 297 Q HA 0.567 4.906 4.340 -0.002 0.000 0.249 297 Q C -0.264 175.892 176.000 0.259 0.000 0.957 297 Q CA -0.395 55.536 55.803 0.212 0.000 0.882 297 Q CB 1.162 30.069 28.738 0.282 0.000 1.235 297 Q HN 0.225 nan 8.270 nan 0.000 0.439 298 L N 2.460 123.802 121.223 0.198 0.000 2.265 298 L HA 0.253 4.591 4.340 -0.002 0.000 0.288 298 L C -0.649 176.378 176.870 0.263 0.000 1.058 298 L CA 0.036 54.993 54.840 0.194 0.000 0.809 298 L CB 1.342 43.469 42.059 0.114 0.000 1.179 298 L HN 0.343 nan 8.230 nan 0.000 0.429 299 V N 4.884 124.997 119.914 0.331 0.000 2.448 299 V HA 0.410 4.529 4.120 -0.002 0.000 0.295 299 V C -0.414 175.846 176.094 0.278 0.000 1.025 299 V CA -0.727 61.788 62.300 0.358 0.000 0.859 299 V CB 2.111 34.212 31.823 0.463 0.000 0.988 299 V HN 0.417 nan 8.190 nan 0.000 0.431 300 L N 6.667 128.028 121.223 0.230 0.000 2.287 300 L HA 0.577 4.916 4.340 -0.002 0.000 0.287 300 L C -0.729 176.258 176.870 0.196 0.000 1.022 300 L CA -0.128 54.826 54.840 0.190 0.000 0.814 300 L CB 1.267 43.415 42.059 0.148 0.000 1.217 300 L HN 0.550 nan 8.230 nan 0.000 0.420 301 L N 5.349 126.698 121.223 0.209 0.000 2.309 301 L HA 0.513 4.852 4.340 -0.002 0.000 0.282 301 L C 0.016 177.015 176.870 0.215 0.000 1.036 301 L CA -0.470 54.500 54.840 0.216 0.000 0.806 301 L CB 1.866 44.081 42.059 0.260 0.000 1.220 301 L HN 0.659 nan 8.230 nan 0.000 0.429 302 E N 2.767 123.095 120.200 0.213 0.000 2.433 302 E HA 0.915 5.263 4.350 -0.002 0.000 0.278 302 E C -1.618 175.135 176.600 0.256 0.000 0.976 302 E CA -1.077 55.461 56.400 0.229 0.000 0.793 302 E CB 2.597 32.411 29.700 0.191 0.000 1.311 302 E HN 0.612 nan 8.360 nan 0.000 0.460 303 A N 0.882 123.873 122.820 0.285 0.000 2.583 303 A HA 0.652 4.971 4.320 -0.002 0.000 0.292 303 A C -2.171 175.596 177.584 0.306 0.000 1.045 303 A CA -0.736 51.466 52.037 0.275 0.000 0.672 303 A CB 1.186 20.323 19.000 0.228 0.000 1.283 303 A HN 0.632 nan 8.150 nan 0.000 0.419 304 F N 0.457 120.399 119.950 -0.013 0.000 2.591 304 F HA 0.771 5.296 4.527 -0.002 0.000 0.309 304 F C 0.222 175.924 175.800 -0.163 0.000 1.098 304 F CA 0.664 58.658 58.000 -0.011 0.000 0.937 304 F CB 2.205 41.125 39.000 -0.134 0.000 1.250 304 F HN 1.252 nan 8.300 nan 0.000 0.447 305 G N 1.849 110.393 108.800 -0.428 0.000 2.645 305 G HA2 0.465 4.423 3.960 -0.002 0.000 0.292 305 G HA3 0.465 4.423 3.960 -0.002 0.000 0.292 305 G C -0.789 173.983 174.900 -0.212 0.000 1.415 305 G CA -0.406 44.560 45.100 -0.223 0.000 0.785 305 G HN 0.989 nan 8.290 nan 0.000 0.483 306 G N -1.579 107.250 108.800 0.049 0.000 2.368 306 G HA2 0.500 4.459 3.960 -0.002 0.000 0.233 306 G HA3 0.500 4.459 3.960 -0.002 0.000 0.233 306 G C 1.020 176.025 174.900 0.175 0.000 1.267 306 G CA 1.103 46.339 45.100 0.226 0.000 0.873 306 G HN 1.986 nan 8.290 nan 0.000 0.539 307 G N 0.981 109.961 108.800 0.299 0.000 4.386 307 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.185 307 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.185 307 G C 0.107 175.113 174.900 0.177 0.000 1.725 307 G CA -0.551 44.653 45.100 0.172 0.000 0.941 307 G HN 0.517 nan 8.290 nan 0.000 0.315 308 F N 3.265 123.327 119.950 0.187 0.000 2.506 308 F HA 0.581 5.107 4.527 -0.002 0.000 0.351 308 F C 1.197 177.022 175.800 0.043 0.000 1.136 308 F CA 0.021 58.058 58.000 0.061 0.000 1.298 308 F CB 1.089 40.151 39.000 0.104 0.000 1.145 308 F HN 0.348 nan 8.300 nan 0.000 0.593 309 T N -0.377 114.221 114.554 0.073 0.000 2.906 309 T HA 0.775 5.124 4.350 -0.002 0.000 0.295 309 T C -1.318 173.471 174.700 0.148 0.000 1.061 309 T CA -0.895 61.213 62.100 0.014 0.000 1.000 309 T CB 2.156 70.900 68.868 -0.206 0.000 1.103 309 T HN 0.725 nan 8.240 nan 0.000 0.486 310 W N -0.462 120.906 121.300 0.113 0.000 3.153 310 W HA 0.775 5.433 4.660 -0.002 0.000 0.316 310 W C -0.847 175.846 176.519 0.291 0.000 1.255 310 W CA -0.969 56.474 57.345 0.164 0.000 1.192 310 W CB 0.767 30.350 29.460 0.205 0.000 1.400 310 W HN 1.104 nan 8.180 nan 0.000 0.568 311 G N 0.650 109.723 108.800 0.454 0.000 2.576 311 G HA2 0.704 4.663 3.960 -0.002 0.000 0.290 311 G HA3 0.704 4.663 3.960 -0.002 0.000 0.290 311 G C -1.392 173.679 174.900 0.284 0.000 1.442 311 G CA -0.332 44.923 45.100 0.259 0.000 0.792 311 G HN 1.418 nan 8.290 nan 0.000 0.491 312 S N -1.543 114.296 115.700 0.232 0.000 2.638 312 S HA 0.959 5.427 4.470 -0.002 0.000 0.274 312 S C -0.718 174.005 174.600 0.207 0.000 1.157 312 S CA -0.108 58.233 58.200 0.234 0.000 0.826 312 S CB 1.893 65.236 63.200 0.239 0.000 1.139 312 S HN 2.486 nan 8.310 nan 0.000 0.474 313 A N 0.648 123.590 122.820 0.204 0.000 2.465 313 A HA 0.673 4.992 4.320 -0.002 0.000 0.292 313 A C -1.676 176.016 177.584 0.179 0.000 1.041 313 A CA -0.549 51.593 52.037 0.174 0.000 0.718 313 A CB 1.382 20.471 19.000 0.150 0.000 1.266 313 A HN 1.348 nan 8.150 nan 0.000 0.403 314 L N 3.377 124.697 121.223 0.161 0.000 2.280 314 L HA 0.771 5.110 4.340 -0.002 0.000 0.287 314 L C -1.158 175.773 176.870 0.100 0.000 1.023 314 L CA -0.315 54.611 54.840 0.144 0.000 0.819 314 L CB 1.317 43.459 42.059 0.138 0.000 1.212 314 L HN 0.447 nan 8.230 nan 0.000 0.420 315 V N 5.148 125.124 119.914 0.103 0.000 2.531 315 V HA 0.559 4.677 4.120 -0.002 0.000 0.301 315 V C -0.295 175.778 176.094 -0.035 0.000 1.034 315 V CA -0.798 61.485 62.300 -0.027 0.000 0.865 315 V CB 1.709 33.457 31.823 -0.124 0.000 0.995 315 V HN 0.732 nan 8.190 nan 0.000 0.424 316 R N 3.667 124.094 120.500 -0.122 0.000 2.198 316 R HA 0.555 4.894 4.340 -0.002 0.000 0.339 316 R C -1.002 175.193 176.300 -0.175 0.000 1.020 316 R CA -0.095 55.976 56.100 -0.047 0.000 0.864 316 R CB 0.169 30.442 30.300 -0.046 0.000 1.105 316 R HN 0.466 nan 8.270 nan 0.000 0.463 317 F N 0.000 119.984 119.950 0.056 0.000 2.286 317 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 317 F CA 0.000 58.029 58.000 0.049 0.000 1.383 317 F CB 0.000 39.032 39.000 0.054 0.000 1.145 317 F HN 0.000 nan 8.300 nan 0.000 0.574