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 1bwv_1_E DATA FIRST_RESID 7 DATA SEQUENCE RIKNSRYESG VIPYAMGYWN PDYQVKDTDV LALFRVTPQP GVDPIEAAAA DATA SEQUENCE VAGESSTATW TVVWTDLLTA ADLYRAKAYK VDQVPNNPEQ YFAYIAYELD DATA SEQUENCE LFEEGSIANL TASIIGNVFG FKAVKALRLE DMRLPLAYLK TFQGPATGVI DATA SEQUENCE LERERLDKFG RPLLGCTTKP KLGLSGKNYG RVVYEALKGG LDFVXDDENI DATA SEQUENCE NSQPFMRWRE RYLFTMEAVN KASAATGEVK GHYLNVTAAT MEEMYARANF DATA SEQUENCE AKELGSVIIM IDXLVIGYTA IQTMAKWARD NDMILHLHRA GNSTYSRQKN DATA SEQUENCE HGMNFRVICK WMRMAGVDHI HAGTVVGKLE GDPIITRGFY KTLLLPKLER DATA SEQUENCE NLQEGLFFDM EWASLRKVMP VASGGIHAGQ MHQLIHYLGE DVVLQFGGGT DATA SEQUENCE IGHPDGIQAG ATANRVALEA MILARNENRD YLTEGPEILR EAAKTCGALR DATA SEQUENCE TALDLWKDIT FNYTSTDTSD FV 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.226 176.300 -0.124 0.000 0.893 7 R CA 0.000 56.040 56.100 -0.100 0.000 0.921 7 R CB 0.000 30.258 30.300 -0.071 0.000 0.687 8 I N 2.140 122.653 120.570 -0.096 0.000 2.892 8 I HA 0.063 4.232 4.170 -0.001 0.000 0.287 8 I C 0.612 176.682 176.117 -0.078 0.000 1.205 8 I CA 0.139 61.385 61.300 -0.091 0.000 1.409 8 I CB 0.419 38.387 38.000 -0.053 0.000 1.367 8 I HN 0.411 nan 8.210 nan 0.000 0.597 9 K N 3.815 124.175 120.400 -0.067 0.000 2.107 9 K HA 0.255 4.575 4.320 -0.001 0.000 0.251 9 K C -0.343 176.258 176.600 0.001 0.000 1.012 9 K CA -0.142 56.130 56.287 -0.025 0.000 0.920 9 K CB 0.465 32.977 32.500 0.019 0.000 1.033 9 K HN 0.446 nan 8.250 nan 0.000 0.478 10 N N 1.283 119.993 118.700 0.017 0.000 2.701 10 N HA 0.225 4.964 4.740 -0.001 0.000 0.258 10 N C -1.906 173.620 175.510 0.027 0.000 1.262 10 N CA 0.070 53.128 53.050 0.014 0.000 0.780 10 N CB 0.445 38.933 38.487 0.002 0.000 1.380 10 N HN 0.736 nan 8.380 nan 0.000 0.548 11 S N 1.273 116.991 115.700 0.030 0.000 2.862 11 S HA 0.128 4.598 4.470 -0.001 0.000 0.287 11 S C 0.649 175.235 174.600 -0.024 0.000 1.239 11 S CA -0.583 57.632 58.200 0.025 0.000 1.307 11 S CB 1.131 64.380 63.200 0.082 0.000 1.317 11 S HN 0.297 nan 8.310 nan 0.000 0.423 12 R N 0.614 121.057 120.500 -0.094 0.000 2.193 12 R HA 0.089 4.429 4.340 -0.001 0.000 0.229 12 R C 0.643 176.664 176.300 -0.464 0.000 1.110 12 R CA 1.816 57.734 56.100 -0.304 0.000 0.988 12 R CB -1.003 29.044 30.300 -0.423 0.000 0.871 12 R HN 0.697 nan 8.270 nan 0.000 0.458 13 Y N 1.057 121.367 120.300 0.017 0.000 2.571 13 Y HA 0.223 4.773 4.550 -0.001 0.000 0.275 13 Y C -0.265 175.661 175.900 0.044 0.000 1.179 13 Y CA -0.587 57.537 58.100 0.041 0.000 1.242 13 Y CB -0.172 38.334 38.460 0.076 0.000 1.126 13 Y HN 0.243 nan 8.280 nan 0.000 0.524 14 E N -0.574 119.675 120.200 0.082 0.000 2.343 14 E HA 0.311 4.660 4.350 -0.001 0.000 0.269 14 E C -0.259 176.360 176.600 0.031 0.000 1.047 14 E CA -0.568 55.867 56.400 0.057 0.000 0.874 14 E CB 0.950 30.662 29.700 0.020 0.000 1.033 14 E HN -0.043 nan 8.360 nan 0.000 0.409 15 S N 1.375 117.097 115.700 0.036 0.000 2.558 15 S HA 0.457 4.926 4.470 -0.001 0.000 0.293 15 S C 0.266 174.848 174.600 -0.029 0.000 1.292 15 S CA 0.419 58.622 58.200 0.006 0.000 1.063 15 S CB 0.449 63.659 63.200 0.018 0.000 0.831 15 S HN 0.838 nan 8.310 nan 0.000 0.499 16 G N 0.970 109.728 108.800 -0.070 0.000 2.352 16 G HA2 0.273 4.232 3.960 -0.001 0.000 0.302 16 G HA3 0.273 4.232 3.960 -0.001 0.000 0.302 16 G C -1.696 173.136 174.900 -0.114 0.000 1.370 16 G CA -0.943 44.114 45.100 -0.071 0.000 0.918 16 G HN 0.666 nan 8.290 nan 0.000 0.610 17 V N 1.198 121.066 119.914 -0.077 0.000 2.370 17 V HA 0.676 4.795 4.120 -0.001 0.000 0.279 17 V C 0.634 176.690 176.094 -0.064 0.000 1.029 17 V CA -0.364 61.889 62.300 -0.077 0.000 0.870 17 V CB 0.759 32.599 31.823 0.028 0.000 0.984 17 V HN 0.874 nan 8.190 nan 0.000 0.451 18 I N 3.564 124.074 120.570 -0.101 0.000 2.785 18 I HA 0.742 4.911 4.170 -0.001 0.000 0.302 18 I C -2.531 173.522 176.117 -0.106 0.000 1.069 18 I CA -2.636 58.616 61.300 -0.080 0.000 1.045 18 I CB 2.387 40.337 38.000 -0.083 0.000 1.236 18 I HN 0.360 nan 8.210 nan 0.000 0.429 19 P HA 0.050 nan 4.420 nan 0.000 0.269 19 P C -0.109 177.188 177.300 -0.005 0.000 1.209 19 P CA 0.201 63.288 63.100 -0.022 0.000 0.776 19 P CB 0.487 32.211 31.700 0.040 0.000 0.876 20 Y N 1.454 121.814 120.300 0.099 0.000 2.241 20 Y HA -0.173 4.377 4.550 -0.001 0.000 0.286 20 Y C 2.519 178.548 175.900 0.216 0.000 1.166 20 Y CA 1.729 59.926 58.100 0.162 0.000 1.203 20 Y CB -1.230 37.265 38.460 0.059 0.000 0.977 20 Y HN 0.410 nan 8.280 nan 0.000 0.529 21 A N 0.171 123.154 122.820 0.272 0.000 2.176 21 A HA -0.056 4.264 4.320 -0.001 0.000 0.214 21 A C 1.576 179.277 177.584 0.194 0.000 1.327 21 A CA 0.547 52.728 52.037 0.241 0.000 1.015 21 A CB -1.444 17.627 19.000 0.117 0.000 0.818 21 A HN 0.612 nan 8.150 nan 0.000 0.500 22 M N -2.719 116.901 119.600 0.034 0.000 2.715 22 M HA -0.389 4.091 4.480 -0.001 0.000 0.127 22 M C 1.363 177.528 176.300 -0.225 0.000 0.716 22 M CA 1.637 56.917 55.300 -0.034 0.000 0.447 22 M CB -1.434 31.259 32.600 0.155 0.000 1.682 22 M HN 1.321 nan 8.290 nan 0.000 0.343 23 G N -2.200 106.486 108.800 -0.189 0.000 2.168 23 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.197 23 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.197 23 G C 0.059 174.723 174.900 -0.394 0.000 0.997 23 G CA 0.118 45.034 45.100 -0.307 0.000 0.658 23 G HN 0.515 nan 8.290 nan 0.000 0.513 24 Y N -0.565 119.787 120.300 0.086 0.000 2.466 24 Y HA 0.358 4.908 4.550 -0.001 0.000 0.272 24 Y C 1.322 177.318 175.900 0.160 0.000 1.169 24 Y CA -0.256 57.890 58.100 0.076 0.000 1.285 24 Y CB 0.380 38.892 38.460 0.086 0.000 1.078 24 Y HN 0.450 nan 8.280 nan 0.000 0.523 25 W N 2.076 123.418 121.300 0.071 0.000 2.471 25 W HA 0.413 5.072 4.660 -0.001 0.000 0.318 25 W C -1.148 175.392 176.519 0.035 0.000 1.034 25 W CA -0.824 56.554 57.345 0.055 0.000 1.224 25 W CB 1.295 30.787 29.460 0.053 0.000 1.335 25 W HN -0.139 nan 8.180 nan 0.000 0.452 26 N N 8.355 126.703 118.700 -0.586 0.000 2.701 26 N HA 0.164 4.904 4.740 -0.001 0.000 0.258 26 N C -1.889 173.243 175.510 -0.630 0.000 1.262 26 N CA -1.587 51.132 53.050 -0.552 0.000 0.780 26 N CB 1.754 40.114 38.487 -0.212 0.000 1.380 26 N HN 0.172 nan 8.380 nan 0.000 0.548 27 P HA 0.033 nan 4.420 nan 0.000 0.230 27 P C -0.195 176.997 177.300 -0.179 0.000 1.158 27 P CA 0.876 63.650 63.100 -0.544 0.000 0.769 27 P CB 0.566 31.991 31.700 -0.459 0.000 0.807 28 D N -1.863 118.449 120.400 -0.148 0.000 2.369 28 D HA 0.006 4.646 4.640 -0.001 0.000 0.211 28 D C 0.387 176.662 176.300 -0.041 0.000 1.077 28 D CA -0.345 53.612 54.000 -0.073 0.000 0.842 28 D CB -0.402 40.355 40.800 -0.072 0.000 0.947 28 D HN 0.189 nan 8.370 nan 0.000 0.509 29 Y N 2.655 122.868 120.300 -0.145 0.000 2.620 29 Y HA 0.004 4.553 4.550 -0.001 0.000 0.330 29 Y C 0.297 176.079 175.900 -0.196 0.000 1.186 29 Y CA 0.085 58.094 58.100 -0.153 0.000 1.467 29 Y CB 0.441 38.817 38.460 -0.141 0.000 1.262 29 Y HN -0.211 nan 8.280 nan 0.000 0.550 30 Q N 5.531 124.843 119.800 -0.814 0.000 2.303 30 Q HA 0.266 4.605 4.340 -0.001 0.000 0.257 30 Q C -0.707 174.702 176.000 -0.984 0.000 0.941 30 Q CA -0.632 54.771 55.803 -0.668 0.000 0.931 30 Q CB 1.561 30.041 28.738 -0.429 0.000 1.215 30 Q HN 0.562 nan 8.270 nan 0.000 0.437 31 V N 4.132 123.665 119.914 -0.635 0.000 2.450 31 V HA -0.038 4.082 4.120 -0.001 0.000 0.281 31 V C 0.636 176.568 176.094 -0.269 0.000 1.019 31 V CA 0.279 62.328 62.300 -0.418 0.000 1.062 31 V CB -0.076 31.569 31.823 -0.297 0.000 0.979 31 V HN 0.521 nan 8.190 nan 0.000 0.477 32 K N 4.055 124.342 120.400 -0.187 0.000 2.270 32 K HA 0.186 4.506 4.320 -0.001 0.000 0.276 32 K C 0.730 177.306 176.600 -0.040 0.000 1.023 32 K CA -0.563 55.665 56.287 -0.097 0.000 0.955 32 K CB 0.760 33.241 32.500 -0.032 0.000 0.975 32 K HN 0.540 nan 8.250 nan 0.000 0.471 33 D N 1.167 121.546 120.400 -0.034 0.000 2.309 33 D HA -0.114 4.525 4.640 -0.001 0.000 0.212 33 D C 1.236 177.538 176.300 0.004 0.000 0.968 33 D CA 1.484 55.474 54.000 -0.017 0.000 0.882 33 D CB 0.111 40.902 40.800 -0.015 0.000 0.918 33 D HN 0.655 nan 8.370 nan 0.000 0.503 34 T N -1.823 112.745 114.554 0.023 0.000 3.107 34 T HA 0.019 4.369 4.350 -0.001 0.000 0.249 34 T C 0.496 175.234 174.700 0.064 0.000 1.096 34 T CA -0.382 61.747 62.100 0.048 0.000 1.012 34 T CB 0.379 69.282 68.868 0.059 0.000 0.977 34 T HN -0.172 nan 8.240 nan 0.000 0.527 35 D N 1.661 122.100 120.400 0.065 0.000 2.304 35 D HA 0.358 4.997 4.640 -0.001 0.000 0.247 35 D C -0.263 176.069 176.300 0.052 0.000 1.089 35 D CA -0.432 53.633 54.000 0.107 0.000 0.910 35 D CB 1.837 42.728 40.800 0.153 0.000 1.199 35 D HN 0.022 nan 8.370 nan 0.000 0.426 36 V N 2.897 122.866 119.914 0.091 0.000 2.432 36 V HA 0.252 4.372 4.120 -0.001 0.000 0.275 36 V C 0.339 176.508 176.094 0.125 0.000 1.043 36 V CA -0.481 61.802 62.300 -0.030 0.000 0.925 36 V CB 0.736 32.415 31.823 -0.239 0.000 0.985 36 V HN 0.254 nan 8.190 nan 0.000 0.466 37 L N 4.576 125.759 121.223 -0.067 0.000 2.334 37 L HA 0.913 5.252 4.340 -0.001 0.000 0.276 37 L C 0.046 176.861 176.870 -0.092 0.000 1.014 37 L CA -0.540 54.283 54.840 -0.028 0.000 0.815 37 L CB 1.859 43.719 42.059 -0.332 0.000 1.268 37 L HN 0.691 nan 8.230 nan 0.000 0.428 38 A N 2.993 125.936 122.820 0.205 0.000 2.414 38 A HA 0.787 5.106 4.320 -0.001 0.000 0.306 38 A C -1.485 176.171 177.584 0.121 0.000 1.054 38 A CA -0.470 51.629 52.037 0.103 0.000 0.724 38 A CB 1.863 20.920 19.000 0.094 0.000 1.267 38 A HN 0.606 nan 8.150 nan 0.000 0.418 39 L N 1.917 123.089 121.223 -0.085 0.000 2.305 39 L HA 0.812 5.152 4.340 -0.001 0.000 0.284 39 L C -1.663 174.946 176.870 -0.435 0.000 1.013 39 L CA -0.178 54.454 54.840 -0.347 0.000 0.819 39 L CB 0.660 42.276 42.059 -0.740 0.000 1.227 39 L HN 0.588 nan 8.230 nan 0.000 0.417 40 F N 3.748 123.613 119.950 -0.142 0.000 2.492 40 F HA 0.564 5.090 4.527 -0.001 0.000 0.327 40 F C 0.205 176.001 175.800 -0.007 0.000 1.079 40 F CA -0.612 57.347 58.000 -0.068 0.000 0.967 40 F CB 1.553 40.504 39.000 -0.082 0.000 1.169 40 F HN 0.358 nan 8.300 nan 0.000 0.472 41 R N 2.873 123.515 120.500 0.237 0.000 2.215 41 R HA 0.599 4.939 4.340 -0.001 0.000 0.337 41 R C -1.832 174.535 176.300 0.112 0.000 1.010 41 R CA -0.316 55.891 56.100 0.178 0.000 0.871 41 R CB 0.704 31.113 30.300 0.182 0.000 1.134 41 R HN 0.554 nan 8.270 nan 0.000 0.477 42 V N 3.928 123.891 119.914 0.082 0.000 2.394 42 V HA 0.292 4.411 4.120 -0.001 0.000 0.282 42 V C 0.036 176.178 176.094 0.080 0.000 1.031 42 V CA -0.531 61.798 62.300 0.049 0.000 0.881 42 V CB 1.807 33.637 31.823 0.012 0.000 0.982 42 V HN 0.719 nan 8.190 nan 0.000 0.451 43 T N 7.658 122.250 114.554 0.063 0.000 2.874 43 T HA 0.349 4.699 4.350 -0.001 0.000 0.321 43 T C -2.448 172.287 174.700 0.059 0.000 1.075 43 T CA -1.039 61.104 62.100 0.072 0.000 0.966 43 T CB 1.282 70.180 68.868 0.051 0.000 1.001 43 T HN 0.510 nan 8.240 nan 0.000 0.476 44 P HA 0.105 nan 4.420 nan 0.000 0.272 44 P C -0.242 177.073 177.300 0.025 0.000 1.230 44 P CA -0.579 62.533 63.100 0.020 0.000 0.788 44 P CB 0.795 32.482 31.700 -0.022 0.000 0.949 45 Q N 1.370 121.179 119.800 0.014 0.000 2.421 45 Q HA 0.161 4.501 4.340 -0.001 0.000 0.255 45 Q C -1.750 174.255 176.000 0.008 0.000 1.013 45 Q CA -1.364 54.444 55.803 0.009 0.000 0.895 45 Q CB -0.579 28.160 28.738 0.002 0.000 1.271 45 Q HN 0.394 nan 8.270 nan 0.000 0.460 46 P HA -0.114 nan 4.420 nan 0.000 0.258 46 P C 0.555 177.855 177.300 -0.000 0.000 1.172 46 P CA 1.216 64.319 63.100 0.006 0.000 0.762 46 P CB 0.242 31.944 31.700 0.003 0.000 0.764 47 G N 1.898 110.696 108.800 -0.003 0.000 2.254 47 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.225 47 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.225 47 G C -0.050 174.840 174.900 -0.015 0.000 1.003 47 G CA -0.124 44.972 45.100 -0.007 0.000 0.622 47 G HN 0.546 nan 8.290 nan 0.000 0.507 48 V N 2.259 122.162 119.914 -0.018 0.000 2.488 48 V HA 0.451 4.571 4.120 -0.001 0.000 0.277 48 V C 0.529 176.579 176.094 -0.073 0.000 1.046 48 V CA -0.167 62.115 62.300 -0.030 0.000 0.986 48 V CB 1.498 33.311 31.823 -0.016 0.000 0.989 48 V HN 0.425 nan 8.190 nan 0.000 0.475 49 D N 8.025 128.369 120.400 -0.094 0.000 2.425 49 D HA 0.103 4.743 4.640 -0.001 0.000 0.247 49 D C -0.954 175.194 176.300 -0.255 0.000 1.147 49 D CA -1.469 52.435 54.000 -0.161 0.000 0.879 49 D CB 1.442 42.154 40.800 -0.147 0.000 1.179 49 D HN 0.250 nan 8.370 nan 0.000 0.456 50 P HA -0.201 nan 4.420 nan 0.000 0.216 50 P C 1.752 178.756 177.300 -0.493 0.000 1.154 50 P CA 1.165 63.907 63.100 -0.597 0.000 0.865 50 P CB 0.209 31.162 31.700 -1.245 0.000 0.789 51 I N -0.255 119.998 120.570 -0.528 0.000 2.286 51 I HA -0.227 3.943 4.170 -0.001 0.000 0.248 51 I C 2.684 178.527 176.117 -0.457 0.000 1.115 51 I CA 1.546 62.429 61.300 -0.695 0.000 1.392 51 I CB -0.510 36.951 38.000 -0.898 0.000 1.065 51 I HN -0.013 nan 8.210 nan 0.000 0.418 52 E N 1.417 121.444 120.200 -0.287 0.000 2.106 52 E HA -0.162 4.188 4.350 -0.001 0.000 0.192 52 E C 2.066 178.594 176.600 -0.120 0.000 0.984 52 E CA 1.554 57.878 56.400 -0.126 0.000 0.806 52 E CB -0.122 29.546 29.700 -0.053 0.000 0.750 52 E HN 0.398 nan 8.360 nan 0.000 0.458 53 A N 0.835 123.553 122.820 -0.171 0.000 1.898 53 A HA 0.007 4.327 4.320 -0.001 0.000 0.216 53 A C 2.451 179.890 177.584 -0.241 0.000 1.181 53 A CA 1.981 53.910 52.037 -0.179 0.000 0.620 53 A CB -1.016 17.888 19.000 -0.159 0.000 0.819 53 A HN 0.384 nan 8.150 nan 0.000 0.442 54 A N -0.104 122.580 122.820 -0.227 0.000 1.902 54 A HA 0.169 4.489 4.320 -0.001 0.000 0.217 54 A C 2.499 179.994 177.584 -0.148 0.000 1.181 54 A CA 2.056 53.986 52.037 -0.179 0.000 0.623 54 A CB -1.009 17.921 19.000 -0.117 0.000 0.818 54 A HN 1.055 nan 8.150 nan 0.000 0.443 55 A N -0.171 122.595 122.820 -0.090 0.000 1.933 55 A HA 0.165 4.485 4.320 -0.001 0.000 0.218 55 A C 2.477 179.935 177.584 -0.211 0.000 1.175 55 A CA 2.031 54.082 52.037 0.025 0.000 0.628 55 A CB -0.934 18.165 19.000 0.165 0.000 0.814 55 A HN 1.031 nan 8.150 nan 0.000 0.444 56 A N -0.551 122.010 122.820 -0.432 0.000 1.902 56 A HA 0.014 4.334 4.320 -0.001 0.000 0.217 56 A C 2.234 179.216 177.584 -1.004 0.000 1.181 56 A CA 1.759 53.161 52.037 -1.059 0.000 0.623 56 A CB -0.899 17.579 19.000 -0.870 0.000 0.818 56 A HN 0.368 nan 8.150 nan 0.000 0.443 57 V N -0.099 119.393 119.914 -0.704 0.000 2.261 57 V HA -0.251 3.869 4.120 -0.001 0.000 0.246 57 V C 3.084 178.873 176.094 -0.507 0.000 1.047 57 V CA 1.993 63.884 62.300 -0.682 0.000 1.015 57 V CB -1.308 30.079 31.823 -0.727 0.000 0.642 57 V HN 0.614 nan 8.190 nan 0.000 0.446 58 A N 0.460 123.063 122.820 -0.361 0.000 1.908 58 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 58 A C 2.401 179.779 177.584 -0.343 0.000 1.181 58 A CA 2.152 54.051 52.037 -0.231 0.000 0.627 58 A CB -1.272 17.676 19.000 -0.085 0.000 0.818 58 A HN 0.543 nan 8.150 nan 0.000 0.445 59 G N -0.788 107.599 108.800 -0.687 0.000 2.414 59 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.215 59 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.215 59 G C 1.354 175.900 174.900 -0.591 0.000 1.188 59 G CA 0.855 45.217 45.100 -1.230 0.000 0.783 59 G HN 0.482 nan 8.290 nan 0.000 0.537 60 E N 0.955 120.839 120.200 -0.527 0.000 2.427 60 E HA -0.042 4.308 4.350 -0.001 0.000 0.196 60 E C 2.568 179.069 176.600 -0.166 0.000 1.028 60 E CA 0.899 57.108 56.400 -0.318 0.000 0.864 60 E CB 0.073 29.476 29.700 -0.495 0.000 0.813 60 E HN 0.574 nan 8.360 nan 0.000 0.514 61 S N -0.661 114.971 115.700 -0.113 0.000 2.575 61 S HA 0.069 4.539 4.470 -0.001 0.000 0.215 61 S C 1.664 176.366 174.600 0.170 0.000 0.966 61 S CA 0.446 58.694 58.200 0.080 0.000 0.911 61 S CB 0.244 63.577 63.200 0.223 0.000 0.780 61 S HN 0.175 nan 8.310 nan 0.000 0.514 62 S N 1.573 117.324 115.700 0.084 0.000 3.597 62 S HA 0.150 4.619 4.470 -0.001 0.000 0.206 62 S C 1.422 176.059 174.600 0.062 0.000 0.948 62 S CA 0.607 58.876 58.200 0.116 0.000 0.863 62 S CB -0.199 63.112 63.200 0.186 0.000 1.015 62 S HN 0.518 nan 8.310 nan 0.000 0.616 63 T N -0.667 113.941 114.554 0.090 0.000 3.028 63 T HA 0.646 4.996 4.350 -0.001 0.000 0.262 63 T C 0.536 175.314 174.700 0.130 0.000 0.916 63 T CA 0.341 62.517 62.100 0.126 0.000 0.873 63 T CB 0.035 69.038 68.868 0.226 0.000 1.232 63 T HN 0.695 nan 8.240 nan 0.000 0.529 64 A N 1.144 124.010 122.820 0.076 0.000 2.287 64 A HA 0.785 5.105 4.320 -0.001 0.000 0.273 64 A C 0.248 177.908 177.584 0.127 0.000 1.091 64 A CA -0.257 51.851 52.037 0.117 0.000 0.817 64 A CB 0.929 19.949 19.000 0.034 0.000 1.069 64 A HN 0.280 nan 8.150 nan 0.000 0.492 65 T N -1.053 113.590 114.554 0.148 0.000 2.716 65 T HA 0.458 4.807 4.350 -0.001 0.000 0.286 65 T C 0.693 175.507 174.700 0.189 0.000 1.052 65 T CA 0.045 62.269 62.100 0.206 0.000 1.024 65 T CB 0.545 69.477 68.868 0.106 0.000 1.349 65 T HN 0.885 nan 8.240 nan 0.000 0.525 66 W N 0.866 122.249 121.300 0.138 0.000 2.525 66 W HA 0.206 4.866 4.660 -0.001 0.000 0.259 66 W C 0.312 176.800 176.519 -0.051 0.000 1.253 66 W CA 0.546 57.932 57.345 0.068 0.000 1.262 66 W CB -1.145 28.385 29.460 0.117 0.000 1.122 66 W HN 0.496 nan 8.180 nan 0.000 0.607 67 T N 0.643 114.751 114.554 -0.743 0.000 2.901 67 T HA 0.439 4.789 4.350 -0.001 0.000 0.293 67 T C -0.505 173.966 174.700 -0.381 0.000 1.084 67 T CA -0.526 61.160 62.100 -0.691 0.000 1.008 67 T CB 2.158 70.249 68.868 -1.294 0.000 1.170 67 T HN -0.245 nan 8.240 nan 0.000 0.509 68 V N 3.567 123.335 119.914 -0.243 0.000 2.572 68 V HA 0.349 4.469 4.120 -0.001 0.000 0.291 68 V C 0.259 176.317 176.094 -0.060 0.000 1.039 68 V CA -0.123 62.112 62.300 -0.108 0.000 1.055 68 V CB 0.757 32.537 31.823 -0.072 0.000 0.969 68 V HN 0.673 nan 8.190 nan 0.000 0.482 69 V N 3.941 123.858 119.914 0.005 0.000 2.487 69 V HA 0.404 4.523 4.120 -0.001 0.000 0.298 69 V C 0.788 176.926 176.094 0.073 0.000 1.028 69 V CA -0.891 61.395 62.300 -0.022 0.000 0.860 69 V CB 1.483 33.229 31.823 -0.128 0.000 0.991 69 V HN 1.009 nan 8.190 nan 0.000 0.427 70 W N 3.185 124.519 121.300 0.056 0.000 2.392 70 W HA -0.132 4.527 4.660 -0.001 0.000 0.279 70 W C 1.382 177.862 176.519 -0.066 0.000 1.225 70 W CA 1.518 58.878 57.345 0.025 0.000 1.233 70 W CB -1.620 27.841 29.460 0.001 0.000 1.122 70 W HN 0.752 nan 8.180 nan 0.000 0.561 71 T N -0.944 113.190 114.554 -0.700 0.000 2.946 71 T HA -0.234 4.116 4.350 -0.001 0.000 0.271 71 T C 1.076 175.608 174.700 -0.279 0.000 1.104 71 T CA 1.643 63.324 62.100 -0.697 0.000 1.114 71 T CB -0.603 67.795 68.868 -0.784 0.000 0.867 71 T HN -0.055 nan 8.240 nan 0.000 0.513 72 D N 1.305 121.610 120.400 -0.158 0.000 2.158 72 D HA -0.055 4.584 4.640 -0.001 0.000 0.197 72 D C 1.788 178.001 176.300 -0.145 0.000 0.995 72 D CA 0.558 54.516 54.000 -0.070 0.000 0.846 72 D CB -0.388 40.466 40.800 0.090 0.000 0.941 72 D HN 0.246 nan 8.370 nan 0.000 0.456 73 L N 0.240 121.296 121.223 -0.279 0.000 2.353 73 L HA -0.060 4.279 4.340 -0.001 0.000 0.220 73 L C 1.887 178.707 176.870 -0.084 0.000 1.133 73 L CA 0.954 55.644 54.840 -0.251 0.000 0.798 73 L CB -0.632 41.271 42.059 -0.261 0.000 0.922 73 L HN 0.139 nan 8.230 nan 0.000 0.445 74 L N -1.286 119.906 121.223 -0.052 0.000 2.612 74 L HA 0.058 4.398 4.340 -0.001 0.000 0.230 74 L C 0.803 177.675 176.870 0.004 0.000 1.140 74 L CA 0.123 54.954 54.840 -0.014 0.000 0.896 74 L CB -0.751 41.289 42.059 -0.031 0.000 1.065 74 L HN 0.350 nan 8.230 nan 0.000 0.447 75 T N -4.337 110.230 114.554 0.022 0.000 2.864 75 T HA 0.624 4.973 4.350 -0.001 0.000 0.289 75 T C -0.054 174.698 174.700 0.086 0.000 1.082 75 T CA -0.515 61.657 62.100 0.120 0.000 1.009 75 T CB 2.255 71.242 68.868 0.197 0.000 1.234 75 T HN -0.064 nan 8.240 nan 0.000 0.526 76 A N 0.751 123.617 122.820 0.076 0.000 3.063 76 A HA 0.648 4.968 4.320 -0.001 0.000 0.263 76 A C 1.812 179.257 177.584 -0.231 0.000 1.736 76 A CA 0.046 51.986 52.037 -0.162 0.000 1.408 76 A CB -1.469 17.328 19.000 -0.339 0.000 1.108 76 A HN 1.293 nan 8.150 nan 0.000 0.621 77 A N 0.892 123.702 122.820 -0.017 0.000 1.927 77 A HA -0.234 4.085 4.320 -0.001 0.000 0.220 77 A C 1.728 179.298 177.584 -0.023 0.000 1.185 77 A CA 1.956 54.028 52.037 0.058 0.000 0.639 77 A CB -0.415 18.634 19.000 0.083 0.000 0.820 77 A HN 0.676 nan 8.150 nan 0.000 0.451 78 D N -0.481 119.876 120.400 -0.072 0.000 2.221 78 D HA -0.130 4.509 4.640 -0.001 0.000 0.204 78 D C 1.762 177.984 176.300 -0.130 0.000 0.982 78 D CA 1.079 55.024 54.000 -0.091 0.000 0.857 78 D CB -0.120 40.637 40.800 -0.071 0.000 0.934 78 D HN 0.412 nan 8.370 nan 0.000 0.475 79 L N 0.027 121.112 121.223 -0.231 0.000 2.202 79 L HA -0.107 4.233 4.340 -0.001 0.000 0.205 79 L C 1.853 178.617 176.870 -0.177 0.000 1.083 79 L CA 1.120 55.807 54.840 -0.255 0.000 0.790 79 L CB -0.444 41.364 42.059 -0.419 0.000 0.942 79 L HN -0.043 nan 8.230 nan 0.000 0.452 80 Y N 0.718 121.012 120.300 -0.011 0.000 2.457 80 Y HA 0.059 4.608 4.550 -0.001 0.000 0.292 80 Y C 1.271 177.181 175.900 0.017 0.000 1.125 80 Y CA -0.204 57.893 58.100 -0.005 0.000 1.254 80 Y CB -0.524 37.932 38.460 -0.006 0.000 1.012 80 Y HN 0.068 nan 8.280 nan 0.000 0.555 81 R N 0.979 121.554 120.500 0.125 0.000 2.522 81 R HA 0.333 4.672 4.340 -0.001 0.000 0.284 81 R C 0.279 176.609 176.300 0.050 0.000 1.032 81 R CA 0.049 56.223 56.100 0.123 0.000 1.049 81 R CB 0.390 30.591 30.300 -0.165 0.000 0.956 81 R HN 0.108 nan 8.270 nan 0.000 0.422 82 A N 3.927 126.825 122.820 0.129 0.000 2.340 82 A HA 0.279 4.598 4.320 -0.001 0.000 0.268 82 A C -0.401 177.131 177.584 -0.086 0.000 1.100 82 A CA -0.490 51.468 52.037 -0.132 0.000 0.803 82 A CB 0.543 19.293 19.000 -0.417 0.000 1.043 82 A HN 0.543 nan 8.150 nan 0.000 0.488 83 K N 1.409 121.667 120.400 -0.236 0.000 2.376 83 K HA 0.607 4.927 4.320 -0.001 0.000 0.257 83 K C -0.683 175.934 176.600 0.028 0.000 0.939 83 K CA -0.369 55.835 56.287 -0.139 0.000 0.809 83 K CB 1.709 33.986 32.500 -0.371 0.000 1.121 83 K HN 0.684 nan 8.250 nan 0.000 0.425 84 A N 2.982 125.894 122.820 0.153 0.000 2.409 84 A HA 0.344 4.663 4.320 -0.001 0.000 0.267 84 A C 0.057 177.797 177.584 0.260 0.000 1.127 84 A CA -0.326 51.862 52.037 0.252 0.000 0.795 84 A CB -0.355 18.869 19.000 0.373 0.000 1.061 84 A HN 0.850 nan 8.150 nan 0.000 0.502 85 Y N 0.582 120.986 120.300 0.172 0.000 2.453 85 Y HA 0.550 5.099 4.550 -0.001 0.000 0.247 85 Y C 0.281 176.225 175.900 0.073 0.000 1.124 85 Y CA -0.329 57.768 58.100 -0.006 0.000 1.243 85 Y CB 0.307 38.825 38.460 0.097 0.000 1.213 85 Y HN 0.478 nan 8.280 nan 0.000 0.523 86 K N 1.085 121.524 120.400 0.065 0.000 2.561 86 K HA 0.605 4.925 4.320 -0.001 0.000 0.254 86 K C -2.297 174.511 176.600 0.347 0.000 0.942 86 K CA -0.701 55.693 56.287 0.179 0.000 0.818 86 K CB 2.661 35.083 32.500 -0.131 0.000 1.306 86 K HN -0.051 nan 8.250 nan 0.000 0.435 87 V N 3.628 123.762 119.914 0.368 0.000 2.525 87 V HA 0.412 4.532 4.120 -0.001 0.000 0.299 87 V C -1.006 175.269 176.094 0.302 0.000 1.034 87 V CA -0.818 61.653 62.300 0.286 0.000 0.863 87 V CB 1.800 33.664 31.823 0.068 0.000 0.999 87 V HN 0.771 nan 8.190 nan 0.000 0.423 88 D N 2.565 123.190 120.400 0.374 0.000 2.419 88 D HA 0.400 5.039 4.640 -0.001 0.000 0.234 88 D C -0.548 175.931 176.300 0.297 0.000 1.014 88 D CA -0.462 53.746 54.000 0.347 0.000 0.919 88 D CB 2.573 43.623 40.800 0.416 0.000 1.366 88 D HN 0.556 nan 8.370 nan 0.000 0.490 89 Q N 0.501 120.392 119.800 0.153 0.000 2.230 89 Q HA 0.388 4.728 4.340 -0.001 0.000 0.248 89 Q C -0.827 175.035 176.000 -0.230 0.000 0.915 89 Q CA -0.712 54.991 55.803 -0.166 0.000 0.900 89 Q CB 1.361 29.989 28.738 -0.183 0.000 1.229 89 Q HN 0.183 nan 8.270 nan 0.000 0.439 90 V N 6.755 126.357 119.914 -0.520 0.000 2.521 90 V HA 0.000 4.120 4.120 -0.001 0.000 0.286 90 V C -1.580 174.313 176.094 -0.334 0.000 1.034 90 V CA -0.883 61.067 62.300 -0.583 0.000 1.045 90 V CB 0.825 32.181 31.823 -0.779 0.000 0.974 90 V HN 0.907 nan 8.190 nan 0.000 0.480 91 P HA -0.206 nan 4.420 nan 0.000 0.222 91 P C 0.563 177.755 177.300 -0.179 0.000 1.159 91 P CA 1.899 64.861 63.100 -0.230 0.000 0.920 91 P CB 0.058 31.523 31.700 -0.392 0.000 0.793 92 N N -2.315 116.272 118.700 -0.187 0.000 2.416 92 N HA 0.109 4.849 4.740 -0.001 0.000 0.267 92 N C -0.466 174.961 175.510 -0.138 0.000 1.294 92 N CA -0.177 52.792 53.050 -0.134 0.000 0.891 92 N CB 0.042 38.467 38.487 -0.103 0.000 1.238 92 N HN -0.016 nan 8.380 nan 0.000 0.508 93 N N 0.867 119.455 118.700 -0.186 0.000 2.558 93 N HA 0.165 4.905 4.740 -0.001 0.000 0.285 93 N C -2.227 173.134 175.510 -0.249 0.000 1.112 93 N CA -1.688 51.249 53.050 -0.188 0.000 0.857 93 N CB 1.869 40.239 38.487 -0.196 0.000 1.376 93 N HN -0.059 nan 8.380 nan 0.000 0.526 94 P HA -0.073 nan 4.420 nan 0.000 0.222 94 P C 0.366 177.511 177.300 -0.257 0.000 1.147 94 P CA 1.154 64.129 63.100 -0.209 0.000 0.790 94 P CB 0.677 32.315 31.700 -0.104 0.000 0.780 95 E N -0.518 119.562 120.200 -0.198 0.000 2.299 95 E HA -0.012 4.338 4.350 -0.001 0.000 0.193 95 E C 0.803 177.291 176.600 -0.187 0.000 0.998 95 E CA 0.307 56.637 56.400 -0.117 0.000 0.851 95 E CB 0.029 29.697 29.700 -0.054 0.000 0.795 95 E HN 0.493 nan 8.360 nan 0.000 0.492 96 Q N -0.025 119.552 119.800 -0.371 0.000 2.235 96 Q HA 0.418 4.758 4.340 -0.001 0.000 0.256 96 Q C -1.257 174.326 176.000 -0.695 0.000 0.951 96 Q CA -0.361 55.226 55.803 -0.361 0.000 0.890 96 Q CB 1.375 29.925 28.738 -0.313 0.000 1.279 96 Q HN 0.059 nan 8.270 nan 0.000 0.444 97 Y N 0.261 120.425 120.300 -0.227 0.000 2.512 97 Y HA 0.438 4.988 4.550 -0.001 0.000 0.348 97 Y C -0.927 174.864 175.900 -0.181 0.000 0.990 97 Y CA -0.908 57.074 58.100 -0.196 0.000 1.033 97 Y CB 1.308 39.715 38.460 -0.089 0.000 1.259 97 Y HN 0.495 nan 8.280 nan 0.000 0.461 98 F N 2.005 122.025 119.950 0.118 0.000 2.391 98 F HA 0.665 5.192 4.527 -0.001 0.000 0.359 98 F C 0.199 176.007 175.800 0.013 0.000 1.122 98 F CA -1.248 56.730 58.000 -0.036 0.000 1.120 98 F CB 0.971 39.920 39.000 -0.085 0.000 1.142 98 F HN 0.482 nan 8.300 nan 0.000 0.483 99 A N 4.454 127.362 122.820 0.147 0.000 2.303 99 A HA 0.672 4.992 4.320 -0.001 0.000 0.320 99 A C -1.689 175.909 177.584 0.025 0.000 1.192 99 A CA -0.513 51.612 52.037 0.146 0.000 0.821 99 A CB 0.203 19.279 19.000 0.126 0.000 1.188 99 A HN 0.569 nan 8.150 nan 0.000 0.492 100 Y N 2.250 122.509 120.300 -0.068 0.000 2.341 100 Y HA 0.555 5.105 4.550 -0.001 0.000 0.340 100 Y C 0.195 175.943 175.900 -0.252 0.000 0.997 100 Y CA -0.226 57.744 58.100 -0.216 0.000 1.149 100 Y CB 1.064 39.140 38.460 -0.640 0.000 1.171 100 Y HN 0.477 nan 8.280 nan 0.000 0.494 101 I N 2.911 123.612 120.570 0.218 0.000 2.509 101 I HA 0.713 4.883 4.170 -0.001 0.000 0.293 101 I C -0.518 175.791 176.117 0.320 0.000 1.020 101 I CA -1.139 60.290 61.300 0.215 0.000 1.088 101 I CB 1.986 40.083 38.000 0.162 0.000 1.267 101 I HN 0.616 nan 8.210 nan 0.000 0.430 102 A N 5.689 128.634 122.820 0.207 0.000 2.318 102 A HA 0.804 5.124 4.320 -0.001 0.000 0.324 102 A C -1.622 175.892 177.584 -0.118 0.000 1.170 102 A CA -0.300 51.840 52.037 0.173 0.000 0.810 102 A CB 0.639 19.758 19.000 0.199 0.000 1.198 102 A HN 0.578 nan 8.150 nan 0.000 0.484 103 Y N 0.469 120.872 120.300 0.172 0.000 2.409 103 Y HA 0.483 5.033 4.550 -0.001 0.000 0.343 103 Y C 0.341 176.356 175.900 0.192 0.000 0.973 103 Y CA -0.828 57.386 58.100 0.191 0.000 1.064 103 Y CB 1.713 40.383 38.460 0.350 0.000 1.207 103 Y HN 0.810 nan 8.280 nan 0.000 0.452 104 E N 2.693 123.054 120.200 0.268 0.000 2.384 104 E HA 0.048 4.398 4.350 -0.001 0.000 0.266 104 E C 0.716 177.455 176.600 0.232 0.000 1.012 104 E CA 0.122 56.648 56.400 0.209 0.000 0.901 104 E CB 0.740 30.535 29.700 0.159 0.000 0.967 104 E HN 0.839 nan 8.360 nan 0.000 0.435 105 L N 3.459 124.806 121.223 0.205 0.000 2.051 105 L HA -0.259 4.081 4.340 -0.001 0.000 0.214 105 L C 0.736 177.712 176.870 0.176 0.000 1.076 105 L CA 1.969 56.930 54.840 0.202 0.000 0.758 105 L CB -0.190 41.955 42.059 0.142 0.000 0.890 105 L HN 0.654 nan 8.230 nan 0.000 0.433 106 D N -0.330 120.148 120.400 0.130 0.000 2.351 106 D HA -0.145 4.495 4.640 -0.001 0.000 0.216 106 D C 2.111 178.387 176.300 -0.041 0.000 0.968 106 D CA 0.732 54.790 54.000 0.096 0.000 0.899 106 D CB -0.054 40.864 40.800 0.198 0.000 0.907 106 D HN 0.383 nan 8.370 nan 0.000 0.514 107 L N -0.914 120.186 121.223 -0.204 0.000 2.395 107 L HA 0.043 4.382 4.340 -0.001 0.000 0.218 107 L C 0.164 176.603 176.870 -0.719 0.000 1.130 107 L CA 0.282 54.801 54.840 -0.535 0.000 0.826 107 L CB -0.087 41.517 42.059 -0.758 0.000 0.941 107 L HN -0.106 nan 8.230 nan 0.000 0.451 108 F N -0.424 119.485 119.950 -0.068 0.000 2.492 108 F HA 0.337 4.864 4.527 -0.001 0.000 0.327 108 F C 0.585 176.408 175.800 0.037 0.000 1.079 108 F CA -1.198 56.764 58.000 -0.064 0.000 0.967 108 F CB 1.065 39.913 39.000 -0.253 0.000 1.169 108 F HN -0.204 nan 8.300 nan 0.000 0.472 109 E N 1.358 121.715 120.200 0.262 0.000 2.289 109 E HA 0.187 4.536 4.350 -0.001 0.000 0.278 109 E C -0.915 175.833 176.600 0.246 0.000 1.032 109 E CA -0.617 55.888 56.400 0.175 0.000 0.854 109 E CB 0.662 30.418 29.700 0.093 0.000 1.046 109 E HN 0.505 nan 8.360 nan 0.000 0.409 110 E N 2.121 122.401 120.200 0.134 0.000 2.414 110 E HA 0.219 4.569 4.350 -0.001 0.000 0.263 110 E C 0.820 177.244 176.600 -0.294 0.000 1.000 110 E CA 1.111 57.512 56.400 0.002 0.000 0.914 110 E CB 0.705 30.390 29.700 -0.025 0.000 0.948 110 E HN 0.794 nan 8.360 nan 0.000 0.444 111 G N 2.388 110.671 108.800 -0.863 0.000 2.166 111 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.260 111 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.260 111 G C 0.263 174.682 174.900 -0.802 0.000 0.986 111 G CA 0.612 44.871 45.100 -1.401 0.000 0.683 111 G HN 0.522 nan 8.290 nan 0.000 0.527 112 S N -0.106 115.423 115.700 -0.285 0.000 2.566 112 S HA 0.615 5.084 4.470 -0.001 0.000 0.324 112 S C 1.608 176.290 174.600 0.137 0.000 1.081 112 S CA -0.845 57.354 58.200 -0.003 0.000 1.105 112 S CB 0.315 63.524 63.200 0.015 0.000 0.981 112 S HN 0.168 nan 8.310 nan 0.000 0.464 113 I N 4.234 124.854 120.570 0.083 0.000 2.252 113 I HA -0.087 4.083 4.170 -0.001 0.000 0.245 113 I C 2.709 178.683 176.117 -0.237 0.000 1.102 113 I CA 1.499 62.684 61.300 -0.191 0.000 1.385 113 I CB -1.792 36.008 38.000 -0.332 0.000 1.064 113 I HN 0.765 nan 8.210 nan 0.000 0.414 114 A N 1.063 123.851 122.820 -0.054 0.000 1.892 114 A HA -0.290 4.030 4.320 -0.001 0.000 0.218 114 A C 2.246 179.827 177.584 -0.003 0.000 1.188 114 A CA 2.297 54.344 52.037 0.017 0.000 0.631 114 A CB -1.064 17.969 19.000 0.055 0.000 0.822 114 A HN 0.552 nan 8.150 nan 0.000 0.447 115 N N -0.498 118.220 118.700 0.030 0.000 2.188 115 N HA -0.138 4.601 4.740 -0.001 0.000 0.184 115 N C 1.821 177.397 175.510 0.112 0.000 1.018 115 N CA 1.531 54.625 53.050 0.073 0.000 0.858 115 N CB -0.178 38.380 38.487 0.118 0.000 0.989 115 N HN 0.362 nan 8.380 nan 0.000 0.426 116 L N 1.601 122.868 121.223 0.073 0.000 1.989 116 L HA -0.159 4.181 4.340 -0.001 0.000 0.211 116 L C 2.538 179.320 176.870 -0.147 0.000 1.071 116 L CA 2.389 57.208 54.840 -0.035 0.000 0.749 116 L CB -1.333 40.572 42.059 -0.257 0.000 0.890 116 L HN 0.308 nan 8.230 nan 0.000 0.431 117 T N -2.829 111.537 114.554 -0.314 0.000 2.867 117 T HA -0.065 4.285 4.350 -0.001 0.000 0.268 117 T C 1.919 176.591 174.700 -0.047 0.000 1.057 117 T CA 0.896 62.831 62.100 -0.275 0.000 1.136 117 T CB -0.973 67.663 68.868 -0.387 0.000 0.874 117 T HN 0.391 nan 8.240 nan 0.000 0.466 118 A N 1.412 124.225 122.820 -0.011 0.000 1.978 118 A HA -0.031 4.289 4.320 -0.001 0.000 0.220 118 A C 2.637 180.249 177.584 0.047 0.000 1.170 118 A CA 1.925 53.979 52.037 0.027 0.000 0.636 118 A CB -0.919 18.095 19.000 0.023 0.000 0.810 118 A HN 0.523 nan 8.150 nan 0.000 0.448 119 S N -0.512 115.221 115.700 0.056 0.000 2.341 119 S HA 0.019 4.489 4.470 -0.001 0.000 0.216 119 S C 1.834 176.493 174.600 0.098 0.000 1.034 119 S CA 0.980 59.218 58.200 0.062 0.000 0.964 119 S CB -0.258 62.971 63.200 0.048 0.000 0.882 119 S HN 0.453 nan 8.310 nan 0.000 0.469 120 I N 2.333 122.957 120.570 0.090 0.000 2.179 120 I HA -0.077 4.093 4.170 -0.001 0.000 0.242 120 I C 1.980 178.329 176.117 0.388 0.000 1.088 120 I CA 1.509 62.928 61.300 0.198 0.000 1.357 120 I CB -1.168 36.909 38.000 0.128 0.000 1.051 120 I HN 0.395 nan 8.210 nan 0.000 0.409 121 I N -2.681 118.073 120.570 0.308 0.000 3.974 121 I HA 0.416 4.586 4.170 -0.001 0.000 0.334 121 I C 1.922 178.188 176.117 0.249 0.000 1.437 121 I CA 0.107 61.640 61.300 0.388 0.000 1.113 121 I CB -0.131 37.964 38.000 0.157 0.000 1.063 121 I HN -0.036 nan 8.210 nan 0.000 0.400 122 G N 2.517 111.427 108.800 0.183 0.000 2.545 122 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.217 122 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.217 122 G C 1.200 176.188 174.900 0.146 0.000 1.218 122 G CA 1.492 46.667 45.100 0.124 0.000 0.787 122 G HN 0.464 nan 8.290 nan 0.000 0.571 123 N N -0.745 118.052 118.700 0.162 0.000 2.380 123 N HA -0.002 4.737 4.740 -0.001 0.000 0.227 123 N C 2.215 177.847 175.510 0.204 0.000 1.139 123 N CA 0.900 54.052 53.050 0.169 0.000 0.843 123 N CB 0.042 38.613 38.487 0.140 0.000 1.327 123 N HN 0.280 nan 8.380 nan 0.000 0.470 124 V N -0.831 119.154 119.914 0.119 0.000 2.660 124 V HA -0.124 3.996 4.120 -0.001 0.000 0.257 124 V C 1.595 177.701 176.094 0.020 0.000 1.088 124 V CA 1.412 63.681 62.300 -0.053 0.000 1.106 124 V CB -1.248 30.381 31.823 -0.323 0.000 0.686 124 V HN -0.027 nan 8.190 nan 0.000 0.481 125 F N 2.174 122.181 119.950 0.095 0.000 2.661 125 F HA 0.345 4.872 4.527 -0.001 0.000 0.298 125 F C 2.246 178.182 175.800 0.227 0.000 1.137 125 F CA 1.042 59.147 58.000 0.175 0.000 1.454 125 F CB -0.396 38.700 39.000 0.161 0.000 1.103 125 F HN 0.346 nan 8.300 nan 0.000 0.577 126 G N -1.624 107.377 108.800 0.334 0.000 3.575 126 G HA2 0.044 4.003 3.960 -0.001 0.000 0.273 126 G HA3 0.044 4.003 3.960 -0.001 0.000 0.273 126 G C -0.215 174.791 174.900 0.178 0.000 1.053 126 G CA -0.165 45.069 45.100 0.223 0.000 0.803 126 G HN 0.090 nan 8.290 nan 0.000 0.528 127 F N 1.839 121.802 119.950 0.021 0.000 2.506 127 F HA 0.300 4.826 4.527 -0.001 0.000 0.371 127 F C 1.682 177.467 175.800 -0.026 0.000 1.078 127 F CA -0.362 57.623 58.000 -0.026 0.000 1.195 127 F CB 1.019 39.967 39.000 -0.088 0.000 1.099 127 F HN -0.043 nan 8.300 nan 0.000 0.548 128 K N 3.553 123.780 120.400 -0.288 0.000 2.113 128 K HA -0.229 4.090 4.320 -0.001 0.000 0.208 128 K C 2.004 178.556 176.600 -0.080 0.000 1.047 128 K CA 1.554 57.736 56.287 -0.175 0.000 0.928 128 K CB -0.219 32.140 32.500 -0.235 0.000 0.716 128 K HN 0.747 nan 8.250 nan 0.000 0.446 129 A N 0.905 123.694 122.820 -0.051 0.000 2.121 129 A HA -0.023 4.297 4.320 -0.001 0.000 0.218 129 A C 0.836 178.465 177.584 0.076 0.000 1.154 129 A CA 0.674 52.746 52.037 0.057 0.000 0.679 129 A CB 0.128 19.228 19.000 0.167 0.000 0.795 129 A HN 0.038 nan 8.150 nan 0.000 0.458 130 V N 0.286 120.262 119.914 0.103 0.000 2.370 130 V HA 0.178 4.297 4.120 -0.001 0.000 0.283 130 V C 1.180 177.306 176.094 0.052 0.000 1.023 130 V CA -0.447 61.886 62.300 0.057 0.000 0.857 130 V CB 1.512 33.353 31.823 0.031 0.000 0.985 130 V HN 0.526 nan 8.190 nan 0.000 0.443 131 K N 3.365 123.788 120.400 0.038 0.000 2.116 131 K HA 0.301 4.621 4.320 -0.001 0.000 0.203 131 K C 0.570 177.196 176.600 0.042 0.000 1.052 131 K CA 1.211 57.514 56.287 0.028 0.000 0.952 131 K CB 0.302 32.814 32.500 0.020 0.000 0.729 131 K HN 0.832 nan 8.250 nan 0.000 0.446 132 A N 0.415 123.291 122.820 0.094 0.000 2.609 132 A HA 0.663 4.982 4.320 -0.001 0.000 0.291 132 A C -2.014 175.705 177.584 0.225 0.000 1.096 132 A CA -0.745 51.421 52.037 0.216 0.000 0.684 132 A CB 1.697 20.800 19.000 0.171 0.000 1.282 132 A HN 0.119 nan 8.150 nan 0.000 0.412 133 L N 0.209 121.641 121.223 0.348 0.000 2.611 133 L HA 0.695 5.035 4.340 -0.001 0.000 0.260 133 L C -0.911 176.001 176.870 0.072 0.000 0.924 133 L CA -0.011 54.847 54.840 0.031 0.000 0.901 133 L CB 1.883 43.730 42.059 -0.354 0.000 1.369 133 L HN 0.876 nan 8.230 nan 0.000 0.415 134 R N 3.779 124.378 120.500 0.164 0.000 2.574 134 R HA 0.649 4.989 4.340 -0.001 0.000 0.288 134 R C -1.845 174.616 176.300 0.269 0.000 1.004 134 R CA -0.910 55.352 56.100 0.271 0.000 0.895 134 R CB 1.833 32.258 30.300 0.210 0.000 1.191 134 R HN 0.661 nan 8.270 nan 0.000 0.444 135 L N 4.272 125.673 121.223 0.297 0.000 2.278 135 L HA 0.257 4.597 4.340 -0.001 0.000 0.287 135 L C 0.659 177.501 176.870 -0.047 0.000 1.072 135 L CA 0.497 55.328 54.840 -0.015 0.000 0.819 135 L CB 1.174 43.260 42.059 0.046 0.000 1.176 135 L HN 0.718 nan 8.230 nan 0.000 0.435 136 E N 2.255 122.381 120.200 -0.123 0.000 2.099 136 E HA 0.109 4.459 4.350 -0.001 0.000 0.191 136 E C -0.272 176.315 176.600 -0.022 0.000 0.962 136 E CA 0.521 56.897 56.400 -0.040 0.000 0.826 136 E CB 0.403 30.031 29.700 -0.120 0.000 0.788 136 E HN 0.733 nan 8.360 nan 0.000 0.461 137 D N -1.446 118.911 120.400 -0.071 0.000 2.639 137 D HA 0.426 5.065 4.640 -0.001 0.000 0.271 137 D C -1.365 175.003 176.300 0.112 0.000 1.254 137 D CA -0.437 53.603 54.000 0.067 0.000 0.810 137 D CB 1.602 42.552 40.800 0.251 0.000 1.351 137 D HN -0.189 nan 8.370 nan 0.000 0.427 138 M N 1.065 120.726 119.600 0.102 0.000 2.470 138 M HA 0.359 4.839 4.480 -0.001 0.000 0.285 138 M C -1.151 174.996 176.300 -0.255 0.000 1.213 138 M CA -0.841 54.407 55.300 -0.087 0.000 0.901 138 M CB 2.718 35.253 32.600 -0.109 0.000 1.718 138 M HN 0.150 nan 8.290 nan 0.000 0.469 139 R N 3.373 123.487 120.500 -0.644 0.000 2.265 139 R HA 0.604 4.943 4.340 -0.001 0.000 0.328 139 R C -2.049 174.039 176.300 -0.353 0.000 0.969 139 R CA -0.349 55.419 56.100 -0.553 0.000 0.832 139 R CB 0.385 30.206 30.300 -0.800 0.000 1.139 139 R HN 0.733 nan 8.270 nan 0.000 0.457 140 L N 7.376 128.426 121.223 -0.288 0.000 2.272 140 L HA 0.467 4.807 4.340 -0.001 0.000 0.289 140 L C -1.814 174.967 176.870 -0.149 0.000 1.032 140 L CA -1.887 52.840 54.840 -0.188 0.000 0.810 140 L CB 1.910 43.854 42.059 -0.193 0.000 1.205 140 L HN 0.392 nan 8.230 nan 0.000 0.422 141 P HA 0.042 nan 4.420 nan 0.000 0.274 141 P C 0.668 177.983 177.300 0.025 0.000 1.231 141 P CA -0.621 62.466 63.100 -0.021 0.000 0.790 141 P CB 1.547 33.254 31.700 0.013 0.000 0.951 142 L N 3.243 124.471 121.223 0.007 0.000 2.021 142 L HA -0.254 4.085 4.340 -0.001 0.000 0.215 142 L C 2.643 179.558 176.870 0.075 0.000 1.074 142 L CA 2.684 57.541 54.840 0.029 0.000 0.760 142 L CB -2.030 40.041 42.059 0.021 0.000 0.889 142 L HN 0.530 nan 8.230 nan 0.000 0.433 143 A N -2.406 120.469 122.820 0.092 0.000 1.972 143 A HA -0.272 4.047 4.320 -0.001 0.000 0.219 143 A C 2.241 179.945 177.584 0.199 0.000 1.169 143 A CA 1.671 53.781 52.037 0.121 0.000 0.635 143 A CB -0.843 18.223 19.000 0.111 0.000 0.810 143 A HN 0.539 nan 8.150 nan 0.000 0.446 144 Y N -0.487 119.855 120.300 0.070 0.000 2.243 144 Y HA 0.018 4.568 4.550 -0.001 0.000 0.293 144 Y C 1.876 177.911 175.900 0.225 0.000 1.124 144 Y CA 0.846 59.022 58.100 0.125 0.000 1.159 144 Y CB -0.374 38.120 38.460 0.057 0.000 1.008 144 Y HN 0.183 nan 8.280 nan 0.000 0.527 145 L N 0.812 122.112 121.223 0.127 0.000 2.079 145 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 145 L C 2.078 179.048 176.870 0.166 0.000 1.081 145 L CA 1.704 56.588 54.840 0.074 0.000 0.752 145 L CB -0.842 41.238 42.059 0.036 0.000 0.896 145 L HN 0.052 nan 8.230 nan 0.000 0.433 146 K N -0.700 119.775 120.400 0.124 0.000 2.515 146 K HA -0.032 4.288 4.320 -0.001 0.000 0.196 146 K C 1.680 178.315 176.600 0.058 0.000 1.038 146 K CA 1.224 57.567 56.287 0.094 0.000 0.967 146 K CB -0.642 31.901 32.500 0.072 0.000 0.780 146 K HN 0.572 nan 8.250 nan 0.000 0.483 147 T N -2.305 112.267 114.554 0.029 0.000 3.107 147 T HA 0.158 4.508 4.350 -0.001 0.000 0.249 147 T C 0.417 174.900 174.700 -0.361 0.000 1.096 147 T CA -0.301 61.707 62.100 -0.154 0.000 1.012 147 T CB -0.241 68.496 68.868 -0.218 0.000 0.977 147 T HN -0.179 nan 8.240 nan 0.000 0.527 148 F N 1.150 121.021 119.950 -0.133 0.000 2.458 148 F HA 0.500 5.027 4.527 0.000 0.000 0.330 148 F C 1.573 177.340 175.800 -0.055 0.000 1.082 148 F CA -1.278 56.654 58.000 -0.112 0.000 0.995 148 F CB 1.935 40.853 39.000 -0.137 0.000 1.170 148 F HN -0.122 nan 8.300 nan 0.000 0.478 149 Q N 1.951 121.823 119.800 0.120 0.000 2.083 149 Q HA 0.191 4.531 4.340 -0.001 0.000 0.198 149 Q C 0.895 176.937 176.000 0.069 0.000 0.969 149 Q CA 1.146 56.989 55.803 0.066 0.000 0.838 149 Q CB -0.099 28.664 28.738 0.042 0.000 0.900 149 Q HN 0.998 nan 8.270 nan 0.000 0.436 150 G N 0.481 109.332 108.800 0.086 0.000 2.828 150 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.463 150 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.463 150 G C -2.587 172.308 174.900 -0.009 0.000 1.394 150 G CA -0.522 44.590 45.100 0.019 0.000 0.862 150 G HN 0.253 nan 8.290 nan 0.000 0.540 151 P HA 0.275 nan 4.420 nan 0.000 0.260 151 P C 1.113 178.402 177.300 -0.018 0.000 1.172 151 P CA 1.067 64.141 63.100 -0.043 0.000 0.760 151 P CB 0.579 32.235 31.700 -0.073 0.000 0.773 152 A N 3.960 126.777 122.820 -0.005 0.000 1.892 152 A HA -0.187 4.133 4.320 -0.001 0.000 0.218 152 A C 1.735 179.315 177.584 -0.008 0.000 1.188 152 A CA 2.519 54.555 52.037 -0.002 0.000 0.631 152 A CB -1.293 17.712 19.000 0.008 0.000 0.822 152 A HN 0.523 nan 8.150 nan 0.000 0.447 153 T N -2.325 112.227 114.554 -0.004 0.000 3.111 153 T HA 0.481 4.831 4.350 -0.001 0.000 0.236 153 T C 1.008 175.709 174.700 0.001 0.000 0.984 153 T CA 0.885 62.986 62.100 0.003 0.000 1.195 153 T CB -0.312 68.565 68.868 0.015 0.000 0.929 153 T HN 1.770 nan 8.240 nan 0.000 0.431 154 G N 0.804 109.601 108.800 -0.004 0.000 2.721 154 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.686 154 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.686 154 G C 0.646 175.544 174.900 -0.004 0.000 1.236 154 G CA -0.516 44.571 45.100 -0.022 0.000 0.786 154 G HN 0.237 nan 8.290 nan 0.000 0.616 155 V N 2.545 122.444 119.914 -0.024 0.000 2.250 155 V HA -0.301 3.819 4.120 -0.001 0.000 0.253 155 V C 2.958 179.068 176.094 0.026 0.000 1.065 155 V CA 2.438 64.730 62.300 -0.013 0.000 1.039 155 V CB -0.716 31.087 31.823 -0.033 0.000 0.647 155 V HN 0.713 nan 8.190 nan 0.000 0.446 156 I N -0.727 119.863 120.570 0.033 0.000 2.142 156 I HA -0.207 3.962 4.170 -0.001 0.000 0.240 156 I C 2.383 178.553 176.117 0.088 0.000 1.078 156 I CA 1.740 63.083 61.300 0.071 0.000 1.343 156 I CB -1.281 36.749 38.000 0.049 0.000 1.046 156 I HN 0.344 nan 8.210 nan 0.000 0.405 157 L N 0.976 122.233 121.223 0.057 0.000 2.093 157 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 157 L C 2.496 179.400 176.870 0.057 0.000 1.085 157 L CA 1.741 56.615 54.840 0.058 0.000 0.755 157 L CB -0.785 41.295 42.059 0.034 0.000 0.904 157 L HN 0.281 nan 8.230 nan 0.000 0.435 158 E N -0.435 119.796 120.200 0.051 0.000 2.038 158 E HA -0.280 4.069 4.350 -0.001 0.000 0.195 158 E C 2.288 178.904 176.600 0.025 0.000 1.000 158 E CA 1.538 57.974 56.400 0.060 0.000 0.803 158 E CB -0.079 29.671 29.700 0.083 0.000 0.750 158 E HN 0.500 nan 8.360 nan 0.000 0.448 159 R N 0.208 120.706 120.500 -0.003 0.000 2.096 159 R HA -0.133 4.206 4.340 -0.001 0.000 0.235 159 R C 2.343 178.488 176.300 -0.257 0.000 1.127 159 R CA 1.544 57.544 56.100 -0.168 0.000 0.968 159 R CB -0.188 30.056 30.300 -0.094 0.000 0.861 159 R HN 0.315 nan 8.270 nan 0.000 0.440 160 E N 0.335 120.570 120.200 0.058 0.000 2.106 160 E HA -0.132 4.217 4.350 -0.001 0.000 0.192 160 E C 2.070 178.703 176.600 0.054 0.000 0.984 160 E CA 0.830 57.331 56.400 0.170 0.000 0.806 160 E CB 0.036 29.852 29.700 0.193 0.000 0.750 160 E HN 0.271 nan 8.360 nan 0.000 0.458 161 R N 0.253 120.768 120.500 0.025 0.000 2.148 161 R HA -0.022 4.317 4.340 -0.001 0.000 0.223 161 R C 2.183 178.476 176.300 -0.011 0.000 1.088 161 R CA 0.734 56.846 56.100 0.020 0.000 0.985 161 R CB -0.059 30.262 30.300 0.035 0.000 0.880 161 R HN 0.219 nan 8.270 nan 0.000 0.451 162 L N -0.139 121.044 121.223 -0.066 0.000 2.416 162 L HA 0.059 4.398 4.340 -0.001 0.000 0.216 162 L C 0.186 176.944 176.870 -0.187 0.000 1.098 162 L CA 0.068 54.842 54.840 -0.111 0.000 0.840 162 L CB -0.154 41.830 42.059 -0.125 0.000 0.981 162 L HN 0.129 nan 8.230 nan 0.000 0.462 163 D N 1.483 121.714 120.400 -0.282 0.000 2.746 163 D HA -0.196 4.444 4.640 -0.001 0.000 0.236 163 D C -0.171 175.838 176.300 -0.484 0.000 1.129 163 D CA 0.848 54.659 54.000 -0.314 0.000 0.691 163 D CB -0.682 40.090 40.800 -0.046 0.000 1.077 163 D HN 0.267 nan 8.370 nan 0.000 0.432 164 K N 0.808 120.706 120.400 -0.837 0.000 2.579 164 K HA 0.542 4.862 4.320 -0.001 0.000 0.250 164 K C -0.804 175.376 176.600 -0.700 0.000 0.952 164 K CA -0.581 55.377 56.287 -0.549 0.000 0.857 164 K CB 1.021 33.332 32.500 -0.314 0.000 1.123 164 K HN -0.015 nan 8.250 nan 0.000 0.433 165 F N -0.450 119.499 119.950 -0.002 0.000 2.613 165 F HA 0.481 5.008 4.527 -0.001 0.000 0.314 165 F C 1.253 177.051 175.800 -0.002 0.000 1.075 165 F CA -0.669 57.332 58.000 0.001 0.000 0.945 165 F CB 2.180 41.181 39.000 0.000 0.000 1.310 165 F HN 0.643 nan 8.300 nan 0.000 0.467 166 G N 1.167 110.086 108.800 0.199 0.000 2.234 166 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.260 166 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.260 166 G C -0.074 174.859 174.900 0.055 0.000 0.987 166 G CA 0.326 45.489 45.100 0.105 0.000 0.625 166 G HN 0.899 nan 8.290 nan 0.000 0.532 167 R N -0.672 119.856 120.500 0.046 0.000 2.771 167 R HA 0.694 5.034 4.340 -0.001 0.000 0.274 167 R C -3.271 173.047 176.300 0.030 0.000 0.987 167 R CA -2.176 53.939 56.100 0.026 0.000 0.908 167 R CB 1.048 31.358 30.300 0.017 0.000 1.213 167 R HN 0.045 nan 8.270 nan 0.000 0.468 168 P HA -0.021 nan 4.420 nan 0.000 0.269 168 P C -0.669 176.664 177.300 0.055 0.000 1.211 168 P CA -0.001 63.131 63.100 0.054 0.000 0.781 168 P CB 0.456 32.200 31.700 0.073 0.000 0.877 169 L N 1.716 122.982 121.223 0.072 0.000 2.379 169 L HA 0.433 4.772 4.340 -0.001 0.000 0.269 169 L C 0.129 177.082 176.870 0.138 0.000 1.084 169 L CA -0.651 54.240 54.840 0.085 0.000 0.802 169 L CB 0.392 42.544 42.059 0.155 0.000 1.175 169 L HN 0.165 nan 8.230 nan 0.000 0.448 170 L N 1.119 122.420 121.223 0.131 0.000 2.341 170 L HA 0.751 5.091 4.340 -0.001 0.000 0.278 170 L C 0.213 177.207 176.870 0.206 0.000 1.005 170 L CA -0.321 54.632 54.840 0.189 0.000 0.818 170 L CB 1.810 43.968 42.059 0.165 0.000 1.259 170 L HN 0.695 nan 8.230 nan 0.000 0.418 171 G N 0.513 109.438 108.800 0.208 0.000 3.015 171 G HA2 0.655 4.614 3.960 -0.001 0.000 0.281 171 G HA3 0.655 4.614 3.960 -0.001 0.000 0.281 171 G C -1.906 173.046 174.900 0.087 0.000 1.386 171 G CA -0.548 44.638 45.100 0.144 0.000 0.959 171 G HN 0.698 nan 8.290 nan 0.000 0.522 172 C N -0.101 119.190 119.300 -0.014 0.000 3.094 172 C HA 0.657 5.117 4.460 -0.001 0.000 0.414 172 C C -0.252 174.702 174.990 -0.060 0.000 0.993 172 C CA -0.451 58.572 59.018 0.008 0.000 1.217 172 C CB 0.474 28.244 27.740 0.049 0.000 1.603 172 C HN 0.851 nan 8.230 nan 0.000 0.564 173 T N 5.161 119.697 114.554 -0.031 0.000 2.817 173 T HA 0.373 4.722 4.350 -0.001 0.000 0.293 173 T C 0.458 175.145 174.700 -0.022 0.000 0.964 173 T CA 0.213 62.297 62.100 -0.027 0.000 1.085 173 T CB 0.942 69.819 68.868 0.015 0.000 0.921 173 T HN 0.843 nan 8.240 nan 0.000 0.502 174 T N 5.548 120.075 114.554 -0.046 0.000 2.916 174 T HA 0.221 4.570 4.350 -0.001 0.000 0.303 174 T C 0.276 174.919 174.700 -0.095 0.000 1.025 174 T CA -0.358 61.643 62.100 -0.164 0.000 1.142 174 T CB 0.252 68.792 68.868 -0.546 0.000 0.947 174 T HN 0.279 nan 8.240 nan 0.000 0.544 175 K N 3.192 123.540 120.400 -0.086 0.000 2.375 175 K HA 0.469 4.788 4.320 -0.001 0.000 0.249 175 K C -2.401 174.171 176.600 -0.046 0.000 0.942 175 K CA -2.299 53.967 56.287 -0.034 0.000 0.806 175 K CB 1.497 33.997 32.500 0.001 0.000 1.227 175 K HN 0.378 nan 8.250 nan 0.000 0.430 176 P HA 0.148 nan 4.420 nan 0.000 0.269 176 P C 0.209 177.507 177.300 -0.004 0.000 1.215 176 P CA -0.166 62.921 63.100 -0.021 0.000 0.780 176 P CB 0.983 32.660 31.700 -0.040 0.000 0.898 177 K N 0.426 120.830 120.400 0.006 0.000 2.044 177 K HA -0.064 4.256 4.320 -0.001 0.000 0.210 177 K C 0.756 177.391 176.600 0.058 0.000 1.049 177 K CA 1.203 57.514 56.287 0.040 0.000 0.927 177 K CB -0.248 32.267 32.500 0.025 0.000 0.713 177 K HN 0.407 nan 8.250 nan 0.000 0.443 178 L N -1.691 119.502 121.223 -0.049 0.000 2.354 178 L HA 0.409 4.749 4.340 -0.001 0.000 0.264 178 L C 0.713 177.267 176.870 -0.528 0.000 1.008 178 L CA -0.321 54.384 54.840 -0.224 0.000 0.819 178 L CB 2.267 44.227 42.059 -0.165 0.000 1.339 178 L HN 0.438 nan 8.230 nan 0.000 0.420 179 G N 1.514 109.586 108.800 -1.213 0.000 2.316 179 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.203 179 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.203 179 G C -0.074 174.631 174.900 -0.325 0.000 0.999 179 G CA -0.623 43.916 45.100 -0.936 0.000 0.649 179 G HN 0.326 nan 8.290 nan 0.000 0.489 180 L N 2.490 123.691 121.223 -0.037 0.000 2.452 180 L HA 0.526 4.866 4.340 -0.001 0.000 0.267 180 L C 1.555 178.617 176.870 0.321 0.000 1.188 180 L CA 0.124 55.062 54.840 0.163 0.000 0.821 180 L CB 1.142 43.340 42.059 0.232 0.000 1.102 180 L HN 0.495 nan 8.230 nan 0.000 0.470 181 S N 0.558 116.397 115.700 0.231 0.000 2.655 181 S HA 0.274 4.743 4.470 -0.001 0.000 0.265 181 S C 1.110 175.839 174.600 0.216 0.000 1.240 181 S CA -0.300 58.028 58.200 0.213 0.000 0.986 181 S CB 1.336 64.603 63.200 0.112 0.000 0.985 181 S HN 0.758 nan 8.310 nan 0.000 0.562 182 G N 0.822 109.731 108.800 0.181 0.000 2.421 182 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.216 182 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.216 182 G C 1.321 176.264 174.900 0.072 0.000 1.171 182 G CA 1.148 46.385 45.100 0.228 0.000 0.775 182 G HN 0.751 nan 8.290 nan 0.000 0.543 183 K N 0.962 121.183 120.400 -0.298 0.000 2.032 183 K HA -0.096 4.224 4.320 -0.001 0.000 0.209 183 K C 2.218 178.642 176.600 -0.294 0.000 1.048 183 K CA 1.680 57.502 56.287 -0.776 0.000 0.927 183 K CB -0.330 31.770 32.500 -0.667 0.000 0.712 183 K HN 0.201 nan 8.250 nan 0.000 0.441 184 N N -0.701 117.943 118.700 -0.093 0.000 2.270 184 N HA -0.127 4.613 4.740 -0.001 0.000 0.181 184 N C 1.572 177.107 175.510 0.042 0.000 1.016 184 N CA 0.913 53.951 53.050 -0.019 0.000 0.870 184 N CB -0.293 38.202 38.487 0.014 0.000 0.979 184 N HN 0.260 nan 8.380 nan 0.000 0.431 185 Y N 1.377 121.676 120.300 -0.001 0.000 2.145 185 Y HA -0.115 4.435 4.550 -0.000 0.000 0.286 185 Y C 2.451 178.353 175.900 0.003 0.000 1.145 185 Y CA 1.756 59.877 58.100 0.036 0.000 1.148 185 Y CB -0.568 37.945 38.460 0.087 0.000 0.981 185 Y HN 0.067 nan 8.280 nan 0.000 0.507 186 G N -0.360 108.541 108.800 0.168 0.000 2.422 186 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.218 186 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.218 186 G C 1.862 176.809 174.900 0.077 0.000 1.146 186 G CA 0.593 45.757 45.100 0.108 0.000 0.769 186 G HN 0.152 nan 8.290 nan 0.000 0.547 187 R N 0.226 120.747 120.500 0.034 0.000 2.080 187 R HA -0.067 4.273 4.340 -0.001 0.000 0.236 187 R C 2.778 179.122 176.300 0.074 0.000 1.137 187 R CA 1.424 57.560 56.100 0.060 0.000 0.943 187 R CB -1.009 29.298 30.300 0.011 0.000 0.846 187 R HN 0.310 nan 8.270 nan 0.000 0.431 188 V N 0.509 120.425 119.914 0.003 0.000 2.343 188 V HA -0.225 3.895 4.120 -0.001 0.000 0.247 188 V C 2.604 178.696 176.094 -0.003 0.000 1.051 188 V CA 1.665 63.945 62.300 -0.032 0.000 1.036 188 V CB -0.496 31.248 31.823 -0.131 0.000 0.654 188 V HN 0.079 nan 8.190 nan 0.000 0.451 189 V N -0.767 119.157 119.914 0.017 0.000 2.287 189 V HA -0.316 3.804 4.120 -0.001 0.000 0.248 189 V C 2.234 178.387 176.094 0.099 0.000 1.053 189 V CA 2.613 64.948 62.300 0.058 0.000 1.027 189 V CB -0.863 30.962 31.823 0.003 0.000 0.646 189 V HN 0.644 nan 8.190 nan 0.000 0.447 190 Y N 1.399 121.702 120.300 0.005 0.000 2.097 190 Y HA -0.229 4.321 4.550 -0.001 0.000 0.282 190 Y C 2.630 178.533 175.900 0.006 0.000 1.152 190 Y CA 1.986 60.093 58.100 0.011 0.000 1.136 190 Y CB -0.372 38.095 38.460 0.012 0.000 0.975 190 Y HN 0.268 nan 8.280 nan 0.000 0.498 191 E N 0.335 120.448 120.200 -0.146 0.000 2.058 191 E HA -0.211 4.139 4.350 -0.001 0.000 0.194 191 E C 2.447 178.937 176.600 -0.183 0.000 0.997 191 E CA 1.314 57.574 56.400 -0.233 0.000 0.801 191 E CB -0.890 28.764 29.700 -0.077 0.000 0.746 191 E HN 0.563 nan 8.360 nan 0.000 0.450 192 A N 1.137 123.902 122.820 -0.091 0.000 1.898 192 A HA -0.105 4.214 4.320 -0.001 0.000 0.216 192 A C 2.427 179.970 177.584 -0.067 0.000 1.181 192 A CA 1.023 53.025 52.037 -0.059 0.000 0.620 192 A CB -0.657 18.337 19.000 -0.010 0.000 0.819 192 A HN 0.157 nan 8.150 nan 0.000 0.442 193 L N -0.748 120.439 121.223 -0.059 0.000 2.027 193 L HA -0.165 4.175 4.340 -0.001 0.000 0.206 193 L C 2.651 179.458 176.870 -0.105 0.000 1.074 193 L CA 1.853 56.664 54.840 -0.048 0.000 0.745 193 L CB -0.446 41.619 42.059 0.010 0.000 0.898 193 L HN 0.446 nan 8.230 nan 0.000 0.433 194 K N 0.415 120.690 120.400 -0.209 0.000 2.063 194 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 194 K C 1.964 178.461 176.600 -0.171 0.000 1.048 194 K CA 1.458 57.600 56.287 -0.241 0.000 0.928 194 K CB -0.297 31.901 32.500 -0.503 0.000 0.713 194 K HN 0.344 nan 8.250 nan 0.000 0.442 195 G N -0.792 107.907 108.800 -0.168 0.000 2.498 195 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.219 195 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.219 195 G C 0.903 175.745 174.900 -0.097 0.000 1.119 195 G CA 0.912 45.936 45.100 -0.126 0.000 0.766 195 G HN 0.569 nan 8.290 nan 0.000 0.552 196 G N -1.341 107.408 108.800 -0.085 0.000 2.559 196 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.202 196 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.202 196 G C 0.219 175.085 174.900 -0.056 0.000 0.992 196 G CA -0.288 44.771 45.100 -0.068 0.000 0.764 196 G HN 0.321 nan 8.290 nan 0.000 0.525 197 L N 1.127 122.323 121.223 -0.045 0.000 2.418 197 L HA 0.407 4.746 4.340 -0.001 0.000 0.265 197 L C 0.943 177.776 176.870 -0.061 0.000 1.143 197 L CA -0.780 54.049 54.840 -0.018 0.000 0.809 197 L CB 0.715 42.787 42.059 0.023 0.000 1.124 197 L HN -0.042 nan 8.230 nan 0.000 0.456 198 D N 0.954 121.290 120.400 -0.108 0.000 2.213 198 D HA 0.064 4.704 4.640 -0.001 0.000 0.205 198 D C -0.167 175.883 176.300 -0.415 0.000 0.961 198 D CA 1.460 55.262 54.000 -0.331 0.000 0.853 198 D CB 0.350 40.848 40.800 -0.504 0.000 0.967 198 D HN 0.118 nan 8.370 nan 0.000 0.496 199 F N -0.569 119.410 119.950 0.049 0.000 2.613 199 F HA 0.434 4.961 4.527 -0.001 0.000 0.314 199 F C 0.153 175.903 175.800 -0.083 0.000 1.075 199 F CA -1.069 56.944 58.000 0.021 0.000 0.945 199 F CB 1.695 40.746 39.000 0.084 0.000 1.310 199 F HN -0.425 nan 8.300 nan 0.000 0.467 203 D N 1.084 121.609 120.400 0.207 0.000 2.372 203 D HA 0.006 4.645 4.640 -0.001 0.000 0.243 203 D C 1.459 177.757 176.300 -0.003 0.000 1.121 203 D CA -0.041 54.009 54.000 0.083 0.000 0.898 203 D CB 1.159 42.019 40.800 0.099 0.000 1.202 203 D HN 0.397 nan 8.370 nan 0.000 0.428 204 E N 2.787 122.885 120.200 -0.169 0.000 2.233 204 E HA -0.273 4.077 4.350 -0.001 0.000 0.199 204 E C 0.619 177.136 176.600 -0.138 0.000 1.004 204 E CA 1.333 57.555 56.400 -0.298 0.000 0.819 204 E CB -0.357 28.823 29.700 -0.865 0.000 0.738 204 E HN 0.484 nan 8.360 nan 0.000 0.478 205 N N 0.761 119.425 118.700 -0.059 0.000 2.280 205 N HA 0.042 4.782 4.740 -0.001 0.000 0.192 205 N C 0.184 175.739 175.510 0.075 0.000 1.109 205 N CA -0.195 52.858 53.050 0.004 0.000 0.855 205 N CB 0.161 38.660 38.487 0.021 0.000 0.974 205 N HN 0.063 nan 8.380 nan 0.000 0.482 206 I N 1.755 122.382 120.570 0.094 0.000 2.322 206 I HA 0.187 4.357 4.170 -0.001 0.000 0.292 206 I C 0.208 176.364 176.117 0.066 0.000 1.060 206 I CA 0.077 61.457 61.300 0.132 0.000 1.309 206 I CB 0.042 38.136 38.000 0.155 0.000 1.415 206 I HN 0.182 nan 8.210 nan 0.000 0.492 207 N N 3.330 122.054 118.700 0.040 0.000 3.458 207 N HA 0.128 4.868 4.740 -0.001 0.000 0.228 207 N C -0.350 175.176 175.510 0.027 0.000 1.248 207 N CA -0.298 52.762 53.050 0.015 0.000 1.187 207 N CB 0.684 39.152 38.487 -0.031 0.000 1.130 207 N HN 0.415 nan 8.380 nan 0.000 0.812 208 S N 0.427 116.112 115.700 -0.025 0.000 2.653 208 S HA 0.407 4.877 4.470 -0.001 0.000 0.268 208 S C -1.945 172.570 174.600 -0.142 0.000 1.153 208 S CA -0.373 57.824 58.200 -0.005 0.000 1.036 208 S CB 0.990 64.280 63.200 0.149 0.000 1.103 208 S HN 0.255 nan 8.310 nan 0.000 0.466 209 Q N 3.267 122.860 119.800 -0.345 0.000 2.544 209 Q HA 0.502 4.841 4.340 -0.001 0.000 0.291 209 Q C -2.091 173.620 176.000 -0.483 0.000 1.068 209 Q CA -1.882 53.632 55.803 -0.481 0.000 0.785 209 Q CB 1.562 29.790 28.738 -0.849 0.000 1.481 209 Q HN 0.248 nan 8.270 nan 0.000 0.430 210 P HA -0.224 nan 4.420 nan 0.000 0.218 210 P C 0.593 177.844 177.300 -0.083 0.000 1.154 210 P CA 1.583 64.607 63.100 -0.125 0.000 0.872 210 P CB 0.026 31.722 31.700 -0.007 0.000 0.790 211 F N -2.800 117.172 119.950 0.037 0.000 2.407 211 F HA 0.240 4.767 4.527 -0.000 0.000 0.299 211 F C 1.025 176.855 175.800 0.050 0.000 1.097 211 F CA 0.233 58.259 58.000 0.043 0.000 1.422 211 F CB -0.597 38.433 39.000 0.049 0.000 1.067 211 F HN -0.161 nan 8.300 nan 0.000 0.539 212 M N 1.167 120.628 119.600 -0.231 0.000 2.331 212 M HA 0.323 4.802 4.480 -0.001 0.000 0.249 212 M C -1.397 174.803 176.300 -0.168 0.000 1.010 212 M CA -0.539 54.722 55.300 -0.064 0.000 0.939 212 M CB 1.146 33.832 32.600 0.143 0.000 2.126 212 M HN -0.172 nan 8.290 nan 0.000 0.472 213 R N 3.063 123.511 120.500 -0.087 0.000 2.546 213 R HA 0.371 4.711 4.340 -0.001 0.000 0.266 213 R C 0.986 177.273 176.300 -0.022 0.000 1.086 213 R CA -0.228 55.829 56.100 -0.071 0.000 1.160 213 R CB 0.367 30.592 30.300 -0.125 0.000 1.138 213 R HN 0.955 nan 8.270 nan 0.000 0.567 214 W N 1.713 122.938 121.300 -0.125 0.000 2.418 214 W HA -0.024 4.635 4.660 -0.002 0.000 0.292 214 W C 1.081 177.503 176.519 -0.160 0.000 1.213 214 W CA 0.359 57.620 57.345 -0.140 0.000 1.283 214 W CB -0.517 28.785 29.460 -0.264 0.000 1.119 214 W HN 0.425 nan 8.180 nan 0.000 0.542 215 R N 1.168 121.130 120.500 -0.897 0.000 2.096 215 R HA -0.151 4.189 4.340 -0.001 0.000 0.235 215 R C 2.059 178.277 176.300 -0.136 0.000 1.127 215 R CA 2.252 57.928 56.100 -0.707 0.000 0.968 215 R CB -0.294 29.399 30.300 -1.013 0.000 0.861 215 R HN 0.214 nan 8.270 nan 0.000 0.440 216 E N 0.213 120.357 120.200 -0.094 0.000 2.077 216 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 216 E C 1.975 178.721 176.600 0.243 0.000 0.989 216 E CA 1.028 57.467 56.400 0.065 0.000 0.800 216 E CB -0.126 29.692 29.700 0.198 0.000 0.746 216 E HN 0.204 nan 8.360 nan 0.000 0.452 217 R N -0.425 120.230 120.500 0.259 0.000 2.081 217 R HA -0.162 4.178 4.340 -0.001 0.000 0.235 217 R C 1.825 178.341 176.300 0.360 0.000 1.131 217 R CA 1.235 57.511 56.100 0.294 0.000 0.960 217 R CB -0.192 30.223 30.300 0.191 0.000 0.856 217 R HN 0.192 nan 8.270 nan 0.000 0.436 218 Y N 0.433 120.824 120.300 0.153 0.000 2.145 218 Y HA -0.212 4.338 4.550 -0.001 0.000 0.286 218 Y C 2.155 178.059 175.900 0.006 0.000 1.145 218 Y CA 0.794 58.965 58.100 0.119 0.000 1.148 218 Y CB -0.536 38.055 38.460 0.219 0.000 0.981 218 Y HN 0.067 nan 8.280 nan 0.000 0.507 219 L N -1.457 119.857 121.223 0.152 0.000 2.017 219 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 219 L C 2.252 179.080 176.870 -0.070 0.000 1.073 219 L CA 1.755 56.565 54.840 -0.052 0.000 0.745 219 L CB -1.671 40.270 42.059 -0.198 0.000 0.894 219 L HN 0.134 nan 8.230 nan 0.000 0.432 220 F N -0.058 119.931 119.950 0.065 0.000 2.186 220 F HA -0.140 4.387 4.527 0.000 0.000 0.299 220 F C 2.621 178.434 175.800 0.022 0.000 1.090 220 F CA 1.275 59.299 58.000 0.041 0.000 1.307 220 F CB -1.242 37.793 39.000 0.057 0.000 1.019 220 F HN 0.058 nan 8.300 nan 0.000 0.489 221 T N -0.010 114.661 114.554 0.195 0.000 2.746 221 T HA -0.190 4.160 4.350 -0.001 0.000 0.267 221 T C 2.146 176.870 174.700 0.040 0.000 1.039 221 T CA 1.277 63.402 62.100 0.041 0.000 1.142 221 T CB -0.164 68.648 68.868 -0.093 0.000 0.866 221 T HN 0.022 nan 8.240 nan 0.000 0.444 222 M N 0.921 120.542 119.600 0.034 0.000 2.213 222 M HA -0.028 4.451 4.480 -0.001 0.000 0.263 222 M C 2.290 178.609 176.300 0.032 0.000 1.062 222 M CA 1.288 56.601 55.300 0.021 0.000 1.105 222 M CB -1.050 31.536 32.600 -0.024 0.000 1.385 222 M HN 0.230 nan 8.290 nan 0.000 0.417 223 E N 0.787 121.010 120.200 0.040 0.000 2.051 223 E HA -0.111 4.238 4.350 -0.001 0.000 0.192 223 E C 1.929 178.551 176.600 0.037 0.000 0.991 223 E CA 2.085 58.507 56.400 0.036 0.000 0.799 223 E CB -0.277 29.460 29.700 0.062 0.000 0.748 223 E HN 0.361 nan 8.360 nan 0.000 0.449 224 A N 0.163 123.025 122.820 0.070 0.000 1.902 224 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 224 A C 2.562 180.248 177.584 0.171 0.000 1.181 224 A CA 1.650 53.754 52.037 0.111 0.000 0.623 224 A CB -0.831 18.259 19.000 0.149 0.000 0.818 224 A HN 0.211 nan 8.150 nan 0.000 0.443 225 V N 1.008 120.995 119.914 0.121 0.000 2.295 225 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 225 V C 2.322 178.479 176.094 0.106 0.000 1.049 225 V CA 2.180 64.552 62.300 0.122 0.000 1.024 225 V CB -0.827 31.062 31.823 0.111 0.000 0.648 225 V HN 0.589 nan 8.190 nan 0.000 0.447 226 N N -0.226 118.521 118.700 0.079 0.000 2.216 226 N HA -0.120 4.619 4.740 -0.001 0.000 0.183 226 N C 1.880 177.433 175.510 0.073 0.000 1.017 226 N CA 1.038 54.125 53.050 0.061 0.000 0.861 226 N CB -0.128 38.382 38.487 0.037 0.000 0.986 226 N HN 0.510 nan 8.380 nan 0.000 0.428 227 K N 1.127 121.575 120.400 0.080 0.000 2.026 227 K HA -0.041 4.279 4.320 -0.001 0.000 0.208 227 K C 2.116 178.859 176.600 0.238 0.000 1.048 227 K CA 1.121 57.469 56.287 0.101 0.000 0.929 227 K CB -0.133 32.333 32.500 -0.056 0.000 0.713 227 K HN 0.089 nan 8.250 nan 0.000 0.439 228 A N 0.991 123.991 122.820 0.299 0.000 1.908 228 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 228 A C 2.265 179.904 177.584 0.093 0.000 1.181 228 A CA 2.146 54.300 52.037 0.194 0.000 0.627 228 A CB -0.736 18.343 19.000 0.132 0.000 0.818 228 A HN 0.299 nan 8.150 nan 0.000 0.445 229 S N -0.421 115.326 115.700 0.080 0.000 2.359 229 S HA -0.087 4.383 4.470 -0.001 0.000 0.224 229 S C 2.190 176.816 174.600 0.044 0.000 1.035 229 S CA 1.709 59.936 58.200 0.045 0.000 1.018 229 S CB -0.507 62.719 63.200 0.043 0.000 0.876 229 S HN 0.865 nan 8.310 nan 0.000 0.448 230 A N 0.855 123.709 122.820 0.057 0.000 1.972 230 A HA 0.232 4.552 4.320 -0.001 0.000 0.219 230 A C 2.311 179.926 177.584 0.052 0.000 1.169 230 A CA 1.737 53.804 52.037 0.049 0.000 0.635 230 A CB -1.029 18.000 19.000 0.049 0.000 0.810 230 A HN 0.739 nan 8.150 nan 0.000 0.446 231 A N -0.779 122.085 122.820 0.074 0.000 2.067 231 A HA 0.080 4.400 4.320 -0.001 0.000 0.217 231 A C 2.184 179.783 177.584 0.025 0.000 1.156 231 A CA 2.040 54.115 52.037 0.063 0.000 0.683 231 A CB -0.589 18.471 19.000 0.099 0.000 0.808 231 A HN 0.712 nan 8.150 nan 0.000 0.455 232 T N -6.032 108.531 114.554 0.015 0.000 2.978 232 T HA 0.416 4.765 4.350 -0.001 0.000 0.248 232 T C 1.391 176.089 174.700 -0.004 0.000 1.018 232 T CA 1.134 63.231 62.100 -0.004 0.000 1.026 232 T CB 0.169 69.025 68.868 -0.020 0.000 1.032 232 T HN 1.617 nan 8.240 nan 0.000 0.485 233 G N 1.326 110.128 108.800 0.004 0.000 2.147 233 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.244 233 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.244 233 G C -0.318 174.577 174.900 -0.008 0.000 1.005 233 G CA 0.205 45.306 45.100 0.002 0.000 0.713 233 G HN 0.683 nan 8.290 nan 0.000 0.515 234 E N -1.170 119.021 120.200 -0.016 0.000 2.281 234 E HA 0.588 4.937 4.350 -0.001 0.000 0.262 234 E C -0.106 176.475 176.600 -0.033 0.000 0.933 234 E CA -1.079 55.299 56.400 -0.036 0.000 0.809 234 E CB 2.428 32.092 29.700 -0.059 0.000 1.242 234 E HN 0.056 nan 8.360 nan 0.000 0.418 235 V N 3.017 122.900 119.914 -0.051 0.000 2.488 235 V HA 0.160 4.279 4.120 -0.001 0.000 0.277 235 V C 0.093 176.146 176.094 -0.068 0.000 1.046 235 V CA -0.017 62.261 62.300 -0.037 0.000 0.986 235 V CB 0.588 32.389 31.823 -0.036 0.000 0.989 235 V HN 0.474 nan 8.190 nan 0.000 0.475 236 K N 2.872 123.261 120.400 -0.019 0.000 2.350 236 K HA 0.867 5.187 4.320 -0.001 0.000 0.241 236 K C 0.004 176.663 176.600 0.099 0.000 0.994 236 K CA -0.502 55.776 56.287 -0.015 0.000 0.839 236 K CB 2.437 34.952 32.500 0.024 0.000 1.244 236 K HN 0.844 nan 8.250 nan 0.000 0.443 237 G N -0.141 108.790 108.800 0.219 0.000 2.677 237 G HA2 0.437 4.397 3.960 -0.001 0.000 0.291 237 G HA3 0.437 4.397 3.960 -0.001 0.000 0.291 237 G C -2.083 173.116 174.900 0.499 0.000 1.435 237 G CA -0.409 44.938 45.100 0.413 0.000 0.826 237 G HN 0.600 nan 8.290 nan 0.000 0.491 238 H N -0.342 118.894 119.070 0.277 0.000 2.759 238 H HA 0.565 5.121 4.556 -0.001 0.000 0.354 238 H C -1.198 174.249 175.328 0.199 0.000 1.074 238 H CA -0.784 55.376 56.048 0.187 0.000 1.226 238 H CB 1.098 30.933 29.762 0.121 0.000 1.648 238 H HN 0.363 nan 8.280 nan 0.000 0.529 239 Y N 5.458 125.484 120.300 -0.457 0.000 2.674 239 Y HA 0.129 4.678 4.550 -0.000 0.000 0.354 239 Y C 0.166 175.874 175.900 -0.321 0.000 1.089 239 Y CA -0.623 57.246 58.100 -0.384 0.000 1.444 239 Y CB -0.621 37.566 38.460 -0.455 0.000 1.187 239 Y HN 0.445 nan 8.280 nan 0.000 0.523 240 L N 4.055 125.255 121.223 -0.038 0.000 2.319 240 L HA 0.190 4.530 4.340 -0.001 0.000 0.280 240 L C 0.757 177.587 176.870 -0.065 0.000 1.099 240 L CA 0.013 54.760 54.840 -0.155 0.000 0.828 240 L CB 0.453 42.182 42.059 -0.551 0.000 1.150 240 L HN 0.601 nan 8.230 nan 0.000 0.442 241 N N 2.258 120.975 118.700 0.028 0.000 2.401 241 N HA 0.147 4.886 4.740 -0.001 0.000 0.255 241 N C 0.696 176.262 175.510 0.093 0.000 1.110 241 N CA -0.455 52.632 53.050 0.061 0.000 0.949 241 N CB 1.138 39.662 38.487 0.062 0.000 1.110 241 N HN 0.523 nan 8.380 nan 0.000 0.490 242 V N 0.723 120.647 119.914 0.016 0.000 3.596 242 V HA 0.158 4.278 4.120 -0.001 0.000 0.289 242 V C 0.645 176.648 176.094 -0.152 0.000 1.336 242 V CA -0.192 62.068 62.300 -0.068 0.000 1.137 242 V CB -0.406 31.341 31.823 -0.126 0.000 0.966 242 V HN 0.423 nan 8.190 nan 0.000 0.428 243 T N 3.086 117.579 114.554 -0.102 0.000 2.908 243 T HA 0.545 4.894 4.350 -0.001 0.000 0.301 243 T C 0.189 174.800 174.700 -0.149 0.000 1.019 243 T CA 1.132 63.164 62.100 -0.112 0.000 1.152 243 T CB 0.585 69.413 68.868 -0.067 0.000 0.966 243 T HN 1.093 nan 8.240 nan 0.000 0.540 244 A N 2.034 124.757 122.820 -0.162 0.000 2.588 244 A HA 0.822 5.141 4.320 -0.001 0.000 0.290 244 A C 1.027 178.532 177.584 -0.133 0.000 1.136 244 A CA -0.217 51.718 52.037 -0.169 0.000 0.681 244 A CB 0.339 19.196 19.000 -0.239 0.000 1.282 244 A HN 0.762 nan 8.150 nan 0.000 0.421 245 A N -0.329 122.423 122.820 -0.113 0.000 1.930 245 A HA 0.347 4.666 4.320 -0.001 0.000 0.217 245 A C 1.323 178.854 177.584 -0.088 0.000 1.175 245 A CA 2.392 54.377 52.037 -0.086 0.000 0.627 245 A CB -0.761 18.198 19.000 -0.068 0.000 0.815 245 A HN 1.925 nan 8.150 nan 0.000 0.443 246 T N -5.458 109.037 114.554 -0.098 0.000 2.930 246 T HA 0.512 4.862 4.350 -0.001 0.000 0.290 246 T C 0.627 175.255 174.700 -0.121 0.000 1.052 246 T CA -0.133 61.914 62.100 -0.088 0.000 1.017 246 T CB 1.340 70.172 68.868 -0.060 0.000 1.137 246 T HN -0.005 nan 8.240 nan 0.000 0.511 247 M N 0.636 120.168 119.600 -0.113 0.000 2.117 247 M HA 0.031 4.511 4.480 -0.001 0.000 0.262 247 M C 1.854 178.078 176.300 -0.126 0.000 1.065 247 M CA 1.766 56.958 55.300 -0.179 0.000 1.114 247 M CB -0.968 31.555 32.600 -0.129 0.000 1.361 247 M HN 0.811 nan 8.290 nan 0.000 0.408 248 E N -0.293 119.907 120.200 0.000 0.000 2.077 248 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 248 E C 1.976 178.573 176.600 -0.005 0.000 0.989 248 E CA 1.485 57.928 56.400 0.073 0.000 0.800 248 E CB -0.298 29.428 29.700 0.042 0.000 0.746 248 E HN 0.500 nan 8.360 nan 0.000 0.452 249 E N 0.062 120.211 120.200 -0.085 0.000 2.106 249 E HA -0.082 4.267 4.350 -0.001 0.000 0.192 249 E C 1.823 178.263 176.600 -0.266 0.000 0.984 249 E CA 1.121 57.425 56.400 -0.161 0.000 0.806 249 E CB -0.069 29.532 29.700 -0.164 0.000 0.750 249 E HN 0.253 nan 8.360 nan 0.000 0.458 250 M N -0.905 118.534 119.600 -0.269 0.000 2.117 250 M HA -0.164 4.316 4.480 -0.001 0.000 0.262 250 M C 1.772 177.865 176.300 -0.345 0.000 1.065 250 M CA 1.282 56.375 55.300 -0.345 0.000 1.114 250 M CB -0.407 31.966 32.600 -0.379 0.000 1.361 250 M HN 0.168 nan 8.290 nan 0.000 0.408 251 Y N 0.421 120.545 120.300 -0.293 0.000 2.165 251 Y HA -0.187 4.364 4.550 0.002 0.000 0.286 251 Y C 2.684 178.445 175.900 -0.232 0.000 1.155 251 Y CA 1.339 59.250 58.100 -0.315 0.000 1.164 251 Y CB -1.128 37.223 38.460 -0.182 0.000 0.978 251 Y HN 0.234 nan 8.280 nan 0.000 0.513 252 A N 0.143 122.955 122.820 -0.014 0.000 1.908 252 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 252 A C 2.355 179.901 177.584 -0.063 0.000 1.181 252 A CA 1.875 53.906 52.037 -0.009 0.000 0.627 252 A CB -0.527 18.458 19.000 -0.024 0.000 0.818 252 A HN 0.427 nan 8.150 nan 0.000 0.445 253 R N -0.670 119.594 120.500 -0.394 0.000 2.062 253 R HA 0.003 4.343 4.340 -0.001 0.000 0.229 253 R C 2.546 178.876 176.300 0.051 0.000 1.128 253 R CA 1.110 56.917 56.100 -0.489 0.000 0.960 253 R CB -0.493 29.341 30.300 -0.775 0.000 0.855 253 R HN 0.494 nan 8.270 nan 0.000 0.432 254 A N 1.644 124.375 122.820 -0.148 0.000 1.883 254 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 254 A C 1.761 179.359 177.584 0.024 0.000 1.186 254 A CA 1.810 53.676 52.037 -0.284 0.000 0.624 254 A CB -0.732 17.652 19.000 -1.028 0.000 0.822 254 A HN 0.399 nan 8.150 nan 0.000 0.444 255 N N -1.714 117.066 118.700 0.133 0.000 2.244 255 N HA -0.097 4.642 4.740 -0.001 0.000 0.183 255 N C 1.467 177.235 175.510 0.429 0.000 1.016 255 N CA 1.205 54.486 53.050 0.384 0.000 0.866 255 N CB -0.209 38.459 38.487 0.303 0.000 0.980 255 N HN 0.471 nan 8.380 nan 0.000 0.430 256 F N 1.930 122.042 119.950 0.270 0.000 2.146 256 F HA 0.043 4.569 4.527 -0.001 0.000 0.298 256 F C 2.217 178.233 175.800 0.360 0.000 1.096 256 F CA 0.793 58.981 58.000 0.313 0.000 1.275 256 F CB -0.693 38.552 39.000 0.408 0.000 1.008 256 F HN -0.032 nan 8.300 nan 0.000 0.480 257 A N 0.341 123.412 122.820 0.419 0.000 1.908 257 A HA -0.233 4.087 4.320 -0.001 0.000 0.218 257 A C 2.420 180.105 177.584 0.169 0.000 1.181 257 A CA 1.813 53.979 52.037 0.215 0.000 0.627 257 A CB -0.836 18.288 19.000 0.206 0.000 0.818 257 A HN 0.369 nan 8.150 nan 0.000 0.445 258 K N -0.062 120.516 120.400 0.298 0.000 2.026 258 K HA -0.199 4.120 4.320 -0.001 0.000 0.208 258 K C 1.882 178.574 176.600 0.153 0.000 1.048 258 K CA 1.880 58.328 56.287 0.267 0.000 0.929 258 K CB -0.274 32.469 32.500 0.405 0.000 0.713 258 K HN 0.649 nan 8.250 nan 0.000 0.439 259 E N 0.457 120.756 120.200 0.165 0.000 2.118 259 E HA -0.163 4.187 4.350 -0.001 0.000 0.195 259 E C 1.947 178.561 176.600 0.022 0.000 0.992 259 E CA 1.136 57.604 56.400 0.114 0.000 0.804 259 E CB -0.058 29.758 29.700 0.194 0.000 0.741 259 E HN 0.317 nan 8.360 nan 0.000 0.458 260 L N -0.544 120.636 121.223 -0.072 0.000 2.552 260 L HA 0.079 4.418 4.340 -0.001 0.000 0.227 260 L C 1.314 178.164 176.870 -0.034 0.000 1.146 260 L CA 0.420 55.193 54.840 -0.112 0.000 0.858 260 L CB -0.128 41.778 42.059 -0.254 0.000 0.969 260 L HN 0.292 nan 8.230 nan 0.000 0.451 261 G N 0.110 108.915 108.800 0.008 0.000 2.137 261 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.237 261 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.237 261 G C 0.306 175.228 174.900 0.037 0.000 1.002 261 G CA 0.370 45.485 45.100 0.025 0.000 0.702 261 G HN 0.309 nan 8.290 nan 0.000 0.515 262 S N -1.219 114.506 115.700 0.042 0.000 2.564 262 S HA 0.383 4.852 4.470 -0.001 0.000 0.278 262 S C 1.564 176.210 174.600 0.076 0.000 1.333 262 S CA 0.376 58.611 58.200 0.059 0.000 1.048 262 S CB 1.560 64.786 63.200 0.042 0.000 0.900 262 S HN 1.192 nan 8.310 nan 0.000 0.505 263 V N 5.761 125.733 119.914 0.096 0.000 3.129 263 V HA 0.401 4.521 4.120 -0.001 0.000 0.259 263 V C 0.505 176.640 176.094 0.069 0.000 1.116 263 V CA 1.077 63.435 62.300 0.096 0.000 1.127 263 V CB -0.549 31.359 31.823 0.141 0.000 0.742 263 V HN 0.756 nan 8.190 nan 0.000 0.474 264 I N -0.141 120.457 120.570 0.047 0.000 2.913 264 I HA 0.475 4.645 4.170 -0.001 0.000 0.302 264 I C -1.212 174.872 176.117 -0.055 0.000 1.246 264 I CA -1.023 60.236 61.300 -0.068 0.000 1.010 264 I CB 2.267 40.127 38.000 -0.233 0.000 1.259 264 I HN 0.165 nan 8.210 nan 0.000 0.434 265 I N 3.392 123.904 120.570 -0.096 0.000 3.174 265 I HA 0.677 4.847 4.170 -0.001 0.000 0.313 265 I C -1.180 174.870 176.117 -0.111 0.000 1.155 265 I CA -0.979 60.285 61.300 -0.061 0.000 0.977 265 I CB 2.241 40.248 38.000 0.011 0.000 1.248 265 I HN 0.690 nan 8.210 nan 0.000 0.453 266 M N 2.965 122.545 119.600 -0.034 0.000 2.550 266 M HA 0.796 5.275 4.480 -0.001 0.000 0.292 266 M C -1.514 174.809 176.300 0.039 0.000 1.221 266 M CA -0.727 54.597 55.300 0.040 0.000 0.873 266 M CB 2.790 35.503 32.600 0.188 0.000 1.727 266 M HN 0.751 nan 8.290 nan 0.000 0.459 267 I N -1.704 118.896 120.570 0.050 0.000 3.042 267 I HA 0.750 4.919 4.170 -0.001 0.000 0.310 267 I C -1.413 174.740 176.117 0.061 0.000 1.117 267 I CA -0.814 60.496 61.300 0.017 0.000 1.003 267 I CB 2.273 40.260 38.000 -0.022 0.000 1.228 267 I HN 0.587 nan 8.210 nan 0.000 0.443 271 V N 2.474 122.404 119.914 0.026 0.000 2.828 271 V HA -0.228 3.892 4.120 -0.001 0.000 0.260 271 V C 2.383 178.452 176.094 -0.043 0.000 1.101 271 V CA 2.282 64.576 62.300 -0.010 0.000 1.123 271 V CB -0.510 31.313 31.823 -0.000 0.000 0.704 271 V HN 0.528 nan 8.190 nan 0.000 0.493 272 I N -1.452 119.093 120.570 -0.042 0.000 2.493 272 I HA 0.317 4.486 4.170 -0.001 0.000 0.254 272 I C 1.080 177.147 176.117 -0.082 0.000 1.160 272 I CA 0.937 62.198 61.300 -0.065 0.000 1.445 272 I CB -0.817 37.142 38.000 -0.069 0.000 1.086 272 I HN 0.351 nan 8.210 nan 0.000 0.433 273 G N -0.087 108.655 108.800 -0.096 0.000 2.619 273 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.686 273 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.686 273 G C -0.299 174.566 174.900 -0.058 0.000 1.256 273 G CA -0.133 44.856 45.100 -0.184 0.000 0.826 273 G HN 0.117 nan 8.290 nan 0.000 0.619 274 Y N 0.377 120.672 120.300 -0.008 0.000 2.128 274 Y HA -0.086 4.463 4.550 -0.001 0.000 0.284 274 Y C 3.381 179.271 175.900 -0.018 0.000 1.154 274 Y CA 2.381 60.474 58.100 -0.012 0.000 1.149 274 Y CB -1.271 37.165 38.460 -0.039 0.000 0.976 274 Y HN 0.628 nan 8.280 nan 0.000 0.505 275 T N 0.146 114.771 114.554 0.118 0.000 2.746 275 T HA -0.174 4.175 4.350 -0.001 0.000 0.267 275 T C 2.242 176.952 174.700 0.016 0.000 1.039 275 T CA 1.491 63.624 62.100 0.055 0.000 1.142 275 T CB -0.655 68.228 68.868 0.025 0.000 0.866 275 T HN 0.419 nan 8.240 nan 0.000 0.444 276 A N 0.986 123.796 122.820 -0.017 0.000 1.933 276 A HA -0.011 4.308 4.320 -0.001 0.000 0.218 276 A C 2.282 179.838 177.584 -0.046 0.000 1.175 276 A CA 1.147 53.142 52.037 -0.069 0.000 0.628 276 A CB -0.762 18.181 19.000 -0.095 0.000 0.814 276 A HN 0.522 nan 8.150 nan 0.000 0.444 277 I N -0.614 119.965 120.570 0.015 0.000 2.179 277 I HA -0.319 3.851 4.170 -0.001 0.000 0.242 277 I C 2.833 178.977 176.117 0.046 0.000 1.088 277 I CA 1.562 62.885 61.300 0.039 0.000 1.357 277 I CB -0.447 37.615 38.000 0.103 0.000 1.051 277 I HN 0.432 nan 8.210 nan 0.000 0.409 278 Q N 0.009 119.847 119.800 0.062 0.000 2.084 278 Q HA -0.188 4.152 4.340 -0.001 0.000 0.202 278 Q C 2.249 178.283 176.000 0.057 0.000 0.978 278 Q CA 2.120 57.960 55.803 0.062 0.000 0.844 278 Q CB -0.275 28.499 28.738 0.061 0.000 0.898 278 Q HN 0.527 nan 8.270 nan 0.000 0.426 279 T N 0.847 115.422 114.554 0.035 0.000 2.746 279 T HA -0.119 4.231 4.350 -0.001 0.000 0.267 279 T C 1.753 176.501 174.700 0.079 0.000 1.039 279 T CA 1.010 63.138 62.100 0.047 0.000 1.142 279 T CB -0.027 68.823 68.868 -0.029 0.000 0.866 279 T HN 0.159 nan 8.240 nan 0.000 0.444 280 M N 0.940 120.548 119.600 0.014 0.000 2.319 280 M HA 0.189 4.669 4.480 -0.001 0.000 0.265 280 M C 2.727 179.135 176.300 0.179 0.000 1.068 280 M CA 0.719 56.059 55.300 0.067 0.000 1.118 280 M CB -1.428 31.146 32.600 -0.044 0.000 1.395 280 M HN 0.300 nan 8.290 nan 0.000 0.435 281 A N 0.124 123.013 122.820 0.115 0.000 1.898 281 A HA -0.189 4.131 4.320 -0.001 0.000 0.216 281 A C 2.347 180.000 177.584 0.115 0.000 1.181 281 A CA 1.813 53.911 52.037 0.102 0.000 0.620 281 A CB -0.564 18.477 19.000 0.069 0.000 0.819 281 A HN 0.469 nan 8.150 nan 0.000 0.442 282 K N -1.708 118.768 120.400 0.127 0.000 2.025 282 K HA -0.212 4.108 4.320 -0.001 0.000 0.207 282 K C 1.871 178.559 176.600 0.146 0.000 1.049 282 K CA 1.576 57.931 56.287 0.112 0.000 0.933 282 K CB -0.332 32.235 32.500 0.112 0.000 0.714 282 K HN 0.628 nan 8.250 nan 0.000 0.438 283 W N 1.250 122.595 121.300 0.075 0.000 2.335 283 W HA -0.252 4.408 4.660 -0.001 0.000 0.311 283 W C 1.963 178.519 176.519 0.062 0.000 1.213 283 W CA 2.586 59.993 57.345 0.104 0.000 1.274 283 W CB -0.412 29.157 29.460 0.182 0.000 1.148 283 W HN 0.197 nan 8.180 nan 0.000 0.498 284 A N 0.480 123.443 122.820 0.239 0.000 1.902 284 A HA -0.226 4.094 4.320 -0.001 0.000 0.217 284 A C 1.931 179.459 177.584 -0.094 0.000 1.181 284 A CA 2.186 54.259 52.037 0.061 0.000 0.623 284 A CB -0.929 18.165 19.000 0.157 0.000 0.818 284 A HN 0.337 nan 8.150 nan 0.000 0.443 285 R N 0.564 121.036 120.500 -0.045 0.000 2.073 285 R HA -0.126 4.213 4.340 -0.001 0.000 0.234 285 R C 1.130 177.361 176.300 -0.115 0.000 1.134 285 R CA 2.158 58.222 56.100 -0.060 0.000 0.952 285 R CB -0.711 29.576 30.300 -0.022 0.000 0.850 285 R HN 0.456 nan 8.270 nan 0.000 0.433 286 D N -0.278 120.026 120.400 -0.159 0.000 2.312 286 D HA -0.052 4.587 4.640 -0.001 0.000 0.211 286 D C 0.317 176.436 176.300 -0.302 0.000 0.964 286 D CA 0.867 54.748 54.000 -0.198 0.000 0.877 286 D CB -0.018 40.671 40.800 -0.184 0.000 0.924 286 D HN 0.336 nan 8.370 nan 0.000 0.515 287 N N 0.929 119.354 118.700 -0.458 0.000 2.238 287 N HA -0.020 4.719 4.740 -0.001 0.000 0.235 287 N C -0.838 174.476 175.510 -0.326 0.000 1.209 287 N CA -0.057 52.685 53.050 -0.513 0.000 0.879 287 N CB 1.167 39.011 38.487 -1.072 0.000 1.136 287 N HN -0.035 nan 8.380 nan 0.000 0.517 288 D N 1.130 121.407 120.400 -0.206 0.000 2.697 288 D HA -0.210 4.430 4.640 -0.001 0.000 0.238 288 D C -0.272 175.983 176.300 -0.075 0.000 1.152 288 D CA 0.846 54.782 54.000 -0.107 0.000 0.666 288 D CB -0.868 39.887 40.800 -0.074 0.000 1.037 288 D HN 0.287 nan 8.370 nan 0.000 0.423 289 M N 0.459 120.014 119.600 -0.076 0.000 2.321 289 M HA 0.441 4.920 4.480 -0.001 0.000 0.315 289 M C -0.731 175.574 176.300 0.009 0.000 1.052 289 M CA -0.637 54.664 55.300 0.001 0.000 0.936 289 M CB 1.622 34.268 32.600 0.076 0.000 1.639 289 M HN 0.053 nan 8.290 nan 0.000 0.433 290 I N 4.674 125.235 120.570 -0.014 0.000 2.496 290 I HA 0.194 4.364 4.170 -0.001 0.000 0.285 290 I C -0.731 175.307 176.117 -0.131 0.000 1.080 290 I CA -0.540 60.716 61.300 -0.074 0.000 1.404 290 I CB 0.660 38.592 38.000 -0.115 0.000 1.403 290 I HN 0.537 nan 8.210 nan 0.000 0.539 291 L N 7.565 128.715 121.223 -0.123 0.000 2.294 291 L HA 0.360 4.700 4.340 -0.001 0.000 0.283 291 L C -0.499 176.239 176.870 -0.220 0.000 1.015 291 L CA -0.220 54.551 54.840 -0.114 0.000 0.831 291 L CB 0.721 42.772 42.059 -0.012 0.000 1.217 291 L HN 0.501 nan 8.230 nan 0.000 0.420 292 H N 4.119 122.930 119.070 -0.432 0.000 2.489 292 H HA 0.567 5.123 4.556 -0.001 0.000 0.322 292 H C -1.253 173.987 175.328 -0.147 0.000 1.091 292 H CA -0.517 55.254 56.048 -0.462 0.000 1.291 292 H CB 1.351 30.583 29.762 -0.883 0.000 1.436 292 H HN 0.649 nan 8.280 nan 0.000 0.480 293 L N 5.918 126.868 121.223 -0.455 0.000 2.295 293 L HA 0.250 4.590 4.340 -0.001 0.000 0.285 293 L C -1.041 175.670 176.870 -0.264 0.000 1.035 293 L CA -0.518 54.186 54.840 -0.227 0.000 0.806 293 L CB 0.945 42.944 42.059 -0.099 0.000 1.214 293 L HN 0.790 nan 8.230 nan 0.000 0.426 294 H N 4.468 123.489 119.070 -0.081 0.000 2.519 294 H HA 0.338 4.893 4.556 -0.001 0.000 0.316 294 H C -0.389 174.897 175.328 -0.070 0.000 1.065 294 H CA -0.859 55.176 56.048 -0.022 0.000 1.264 294 H CB 1.009 30.796 29.762 0.042 0.000 1.413 294 H HN 0.726 nan 8.280 nan 0.000 0.465 295 R N 3.578 123.824 120.500 -0.423 0.000 4.792 295 R HA 0.381 4.721 4.340 -0.001 0.000 0.205 295 R C 0.117 176.300 176.300 -0.195 0.000 1.875 295 R CA -0.252 55.724 56.100 -0.206 0.000 1.588 295 R CB -0.698 29.498 30.300 -0.173 0.000 1.401 295 R HN 0.414 nan 8.270 nan 0.000 0.834 296 A N 0.910 123.768 122.820 0.064 0.000 2.492 296 A HA 0.468 4.788 4.320 -0.001 0.000 0.254 296 A C 1.602 179.197 177.584 0.019 0.000 1.091 296 A CA 0.321 52.440 52.037 0.137 0.000 0.768 296 A CB -0.312 18.808 19.000 0.200 0.000 1.028 296 A HN 0.869 nan 8.150 nan 0.000 0.498 297 G N 2.483 111.258 108.800 -0.042 0.000 2.217 297 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.246 297 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.246 297 G C 1.092 175.868 174.900 -0.207 0.000 0.990 297 G CA 1.027 46.085 45.100 -0.070 0.000 0.627 297 G HN 1.010 nan 8.290 nan 0.000 0.522 298 N N 1.217 119.759 118.700 -0.263 0.000 2.061 298 N HA -0.079 4.660 4.740 -0.001 0.000 0.193 298 N C 2.127 177.127 175.510 -0.849 0.000 1.030 298 N CA 2.459 55.186 53.050 -0.539 0.000 0.856 298 N CB -0.355 37.949 38.487 -0.305 0.000 1.023 298 N HN 0.394 nan 8.380 nan 0.000 0.424 299 S N -1.371 114.038 115.700 -0.484 0.000 2.603 299 S HA -0.030 4.439 4.470 -0.001 0.000 0.229 299 S C 1.628 176.046 174.600 -0.302 0.000 0.972 299 S CA 0.665 58.644 58.200 -0.368 0.000 0.935 299 S CB -0.329 62.722 63.200 -0.249 0.000 0.769 299 S HN 0.412 nan 8.310 nan 0.000 0.536 300 T N 1.366 115.720 114.554 -0.334 0.000 2.833 300 T HA -0.113 4.237 4.350 -0.001 0.000 0.269 300 T C 1.309 175.964 174.700 -0.075 0.000 1.054 300 T CA 1.367 63.371 62.100 -0.160 0.000 1.135 300 T CB -0.197 68.615 68.868 -0.094 0.000 0.869 300 T HN 0.849 nan 8.240 nan 0.000 0.466 301 Y N -1.155 119.153 120.300 0.014 0.000 2.432 301 Y HA 0.485 5.034 4.550 -0.001 0.000 0.252 301 Y C 1.943 177.863 175.900 0.032 0.000 1.097 301 Y CA 0.005 58.119 58.100 0.023 0.000 1.250 301 Y CB -0.288 38.164 38.460 -0.012 0.000 1.245 301 Y HN 0.117 nan 8.280 nan 0.000 0.522 302 S N -0.681 114.961 115.700 -0.097 0.000 2.540 302 S HA 0.210 4.679 4.470 -0.001 0.000 0.218 302 S C 1.619 176.246 174.600 0.046 0.000 0.977 302 S CA -0.105 58.127 58.200 0.054 0.000 0.918 302 S CB 0.135 63.331 63.200 -0.006 0.000 0.806 302 S HN 0.280 nan 8.310 nan 0.000 0.496 303 R N 1.564 122.069 120.500 0.008 0.000 2.100 303 R HA 0.225 4.564 4.340 -0.001 0.000 0.220 303 R C 0.322 176.659 176.300 0.063 0.000 1.091 303 R CA 1.126 57.236 56.100 0.016 0.000 0.986 303 R CB -0.138 30.150 30.300 -0.020 0.000 0.888 303 R HN 0.305 nan 8.270 nan 0.000 0.444 304 Q N 0.523 120.377 119.800 0.089 0.000 2.257 304 Q HA 0.098 4.437 4.340 -0.001 0.000 0.255 304 Q C 0.020 176.100 176.000 0.134 0.000 0.920 304 Q CA -0.073 55.792 55.803 0.104 0.000 0.927 304 Q CB 1.683 30.488 28.738 0.112 0.000 1.229 304 Q HN 0.118 nan 8.270 nan 0.000 0.433 305 K N 2.228 122.700 120.400 0.119 0.000 2.209 305 K HA -0.143 4.176 4.320 -0.001 0.000 0.204 305 K C 1.123 177.808 176.600 0.141 0.000 1.048 305 K CA 1.373 57.739 56.287 0.131 0.000 0.940 305 K CB 0.380 32.942 32.500 0.103 0.000 0.729 305 K HN 0.551 nan 8.250 nan 0.000 0.451 306 N N -0.951 117.835 118.700 0.143 0.000 2.392 306 N HA -0.089 4.651 4.740 -0.001 0.000 0.177 306 N C -0.320 175.346 175.510 0.259 0.000 1.066 306 N CA 0.524 53.668 53.050 0.156 0.000 0.895 306 N CB 0.145 38.703 38.487 0.118 0.000 0.988 306 N HN 0.160 nan 8.380 nan 0.000 0.457 307 H N -1.578 117.591 119.070 0.164 0.000 3.085 307 H HA 0.558 5.114 4.556 -0.001 0.000 0.356 307 H C 0.123 175.603 175.328 0.254 0.000 1.178 307 H CA 0.461 56.647 56.048 0.231 0.000 1.214 307 H CB 1.473 31.353 29.762 0.198 0.000 1.881 307 H HN 0.306 nan 8.280 nan 0.000 0.538 308 G N 2.219 110.984 108.800 -0.059 0.000 2.317 308 G HA2 -0.016 3.944 3.960 -0.001 0.000 0.196 308 G HA3 -0.016 3.944 3.960 -0.001 0.000 0.196 308 G C -1.409 173.546 174.900 0.091 0.000 1.255 308 G CA -0.296 44.817 45.100 0.022 0.000 1.243 308 G HN 0.629 nan 8.290 nan 0.000 0.535 309 M N 1.146 120.836 119.600 0.150 0.000 2.324 309 M HA 0.355 4.835 4.480 -0.001 0.000 0.288 309 M C -0.490 175.911 176.300 0.168 0.000 1.097 309 M CA -0.752 54.600 55.300 0.087 0.000 0.928 309 M CB 2.210 34.737 32.600 -0.121 0.000 1.648 309 M HN 0.585 nan 8.290 nan 0.000 0.460 310 N N 1.420 120.184 118.700 0.106 0.000 2.518 310 N HA 0.074 4.814 4.740 -0.001 0.000 0.266 310 N C 0.298 175.857 175.510 0.083 0.000 1.196 310 N CA 0.175 53.319 53.050 0.158 0.000 0.947 310 N CB 0.901 39.498 38.487 0.183 0.000 1.098 310 N HN 0.679 nan 8.380 nan 0.000 0.450 311 F N 4.723 124.605 119.950 -0.113 0.000 2.250 311 F HA -0.142 4.385 4.527 -0.001 0.000 0.301 311 F C 2.282 177.807 175.800 -0.457 0.000 1.077 311 F CA 1.387 59.149 58.000 -0.397 0.000 1.348 311 F CB 0.023 38.539 39.000 -0.807 0.000 1.040 311 F HN 0.671 nan 8.300 nan 0.000 0.509 312 R N -0.669 119.643 120.500 -0.313 0.000 2.152 312 R HA -0.100 4.240 4.340 -0.001 0.000 0.232 312 R C 1.920 178.001 176.300 -0.365 0.000 1.117 312 R CA 1.659 57.626 56.100 -0.222 0.000 0.981 312 R CB -1.461 28.946 30.300 0.178 0.000 0.870 312 R HN 0.294 nan 8.270 nan 0.000 0.451 313 V N 1.582 121.235 119.914 -0.434 0.000 2.307 313 V HA -0.207 3.913 4.120 -0.001 0.000 0.245 313 V C 2.250 177.699 176.094 -1.074 0.000 1.045 313 V CA 1.584 63.436 62.300 -0.746 0.000 1.024 313 V CB -0.301 31.076 31.823 -0.743 0.000 0.651 313 V HN 0.184 nan 8.190 nan 0.000 0.449 314 I N -0.717 119.359 120.570 -0.823 0.000 2.315 314 I HA -0.203 3.966 4.170 -0.001 0.000 0.248 314 I C 2.520 178.323 176.117 -0.522 0.000 1.117 314 I CA 1.366 62.333 61.300 -0.555 0.000 1.404 314 I CB -0.823 37.065 38.000 -0.186 0.000 1.071 314 I HN 0.300 nan 8.210 nan 0.000 0.419 315 C N 0.418 119.251 119.300 -0.779 0.000 2.413 315 C HA -0.204 4.256 4.460 -0.001 0.000 0.276 315 C C 2.754 177.596 174.990 -0.246 0.000 1.248 315 C CA 0.916 59.590 59.018 -0.573 0.000 1.742 315 C CB -1.033 26.347 27.740 -0.601 0.000 2.017 315 C HN 0.458 nan 8.230 nan 0.000 0.481 316 K N -0.619 119.677 120.400 -0.173 0.000 2.001 316 K HA -0.152 4.168 4.320 -0.001 0.000 0.208 316 K C 1.960 178.638 176.600 0.129 0.000 1.048 316 K CA 1.605 57.968 56.287 0.127 0.000 0.932 316 K CB -0.279 32.212 32.500 -0.016 0.000 0.715 316 K HN 0.517 nan 8.250 nan 0.000 0.437 317 W N 0.725 121.926 121.300 -0.166 0.000 2.342 317 W HA -0.106 4.554 4.660 -0.000 0.000 0.297 317 W C 1.957 178.346 176.519 -0.217 0.000 1.213 317 W CA 0.718 57.911 57.345 -0.254 0.000 1.251 317 W CB -0.592 28.671 29.460 -0.329 0.000 1.136 317 W HN 0.114 nan 8.180 nan 0.000 0.526 318 M N -0.693 118.929 119.600 0.037 0.000 2.349 318 M HA -0.020 4.460 4.480 -0.001 0.000 0.266 318 M C 2.057 178.320 176.300 -0.062 0.000 1.076 318 M CA 0.987 56.281 55.300 -0.010 0.000 1.126 318 M CB -1.238 31.345 32.600 -0.028 0.000 1.392 318 M HN 0.019 nan 8.290 nan 0.000 0.440 319 R N 0.227 120.657 120.500 -0.117 0.000 2.092 319 R HA -0.059 4.281 4.340 -0.001 0.000 0.231 319 R C 2.026 178.243 176.300 -0.138 0.000 1.119 319 R CA 1.219 57.184 56.100 -0.226 0.000 0.970 319 R CB -0.066 29.918 30.300 -0.528 0.000 0.864 319 R HN 0.306 nan 8.270 nan 0.000 0.440 320 M N -0.306 119.259 119.600 -0.058 0.000 2.086 320 M HA -0.123 4.357 4.480 -0.001 0.000 0.261 320 M C 2.463 178.787 176.300 0.041 0.000 1.067 320 M CA 1.930 57.168 55.300 -0.103 0.000 1.116 320 M CB -0.264 32.042 32.600 -0.489 0.000 1.348 320 M HN 0.214 nan 8.290 nan 0.000 0.407 321 A N -0.375 122.466 122.820 0.035 0.000 1.908 321 A HA 0.028 4.347 4.320 -0.001 0.000 0.218 321 A C 1.867 179.498 177.584 0.079 0.000 1.181 321 A CA 1.860 53.957 52.037 0.100 0.000 0.627 321 A CB -0.915 18.120 19.000 0.058 0.000 0.818 321 A HN 0.706 nan 8.150 nan 0.000 0.445 322 G N -3.012 105.805 108.800 0.029 0.000 2.200 322 G HA2 -0.006 3.954 3.960 -0.001 0.000 0.145 322 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.145 322 G C 0.073 174.971 174.900 -0.003 0.000 1.021 322 G CA -0.021 45.089 45.100 0.016 0.000 0.720 322 G HN 0.693 nan 8.290 nan 0.000 0.494 323 V N 0.977 120.879 119.914 -0.019 0.000 2.811 323 V HA 0.289 4.408 4.120 -0.001 0.000 0.302 323 V C 1.112 177.180 176.094 -0.042 0.000 1.063 323 V CA 0.769 63.050 62.300 -0.031 0.000 1.088 323 V CB 1.374 33.175 31.823 -0.036 0.000 0.982 323 V HN 0.293 nan 8.190 nan 0.000 0.485 324 D N 1.019 121.402 120.400 -0.029 0.000 2.338 324 D HA 0.146 4.786 4.640 -0.001 0.000 0.208 324 D C 0.412 176.791 176.300 0.133 0.000 0.997 324 D CA 0.829 54.847 54.000 0.030 0.000 0.880 324 D CB 0.258 41.090 40.800 0.053 0.000 0.980 324 D HN 0.690 nan 8.370 nan 0.000 0.509 325 H N -0.634 118.337 119.070 -0.165 0.000 2.851 325 H HA 0.577 5.132 4.556 -0.001 0.000 0.372 325 H C -0.875 174.299 175.328 -0.256 0.000 1.158 325 H CA -0.728 55.207 56.048 -0.188 0.000 1.159 325 H CB 3.075 32.754 29.762 -0.139 0.000 1.757 325 H HN -0.127 nan 8.280 nan 0.000 0.546 326 I N 1.601 122.116 120.570 -0.092 0.000 2.752 326 I HA 0.159 4.329 4.170 -0.001 0.000 0.295 326 I C -0.655 175.442 176.117 -0.034 0.000 1.219 326 I CA -0.648 60.606 61.300 -0.076 0.000 1.030 326 I CB 2.300 40.286 38.000 -0.023 0.000 1.259 326 I HN 0.664 nan 8.210 nan 0.000 0.423 327 H N 5.900 124.909 119.070 -0.102 0.000 2.848 327 H HA 0.261 4.817 4.556 -0.001 0.000 0.317 327 H C 0.115 175.397 175.328 -0.077 0.000 1.046 327 H CA 0.452 56.443 56.048 -0.096 0.000 1.470 327 H CB 1.506 31.151 29.762 -0.196 0.000 1.483 327 H HN 0.686 nan 8.280 nan 0.000 0.548 328 A N 3.129 125.979 122.820 0.050 0.000 2.545 328 A HA 0.411 4.731 4.320 -0.001 0.000 0.263 328 A C 0.980 178.725 177.584 0.267 0.000 1.202 328 A CA 0.288 52.421 52.037 0.159 0.000 0.959 328 A CB 0.469 19.448 19.000 -0.034 0.000 1.124 328 A HN 0.941 nan 8.150 nan 0.000 0.543 329 G N -0.586 108.300 108.800 0.144 0.000 2.663 329 G HA2 0.293 4.252 3.960 -0.001 0.000 0.686 329 G HA3 0.293 4.252 3.960 -0.001 0.000 0.686 329 G C -0.329 174.658 174.900 0.146 0.000 1.246 329 G CA -0.360 44.812 45.100 0.120 0.000 0.795 329 G HN 1.409 nan 8.290 nan 0.000 0.627 330 T N -1.286 113.284 114.554 0.027 0.000 2.856 330 T HA 0.670 5.019 4.350 -0.001 0.000 0.283 330 T C 1.295 175.949 174.700 -0.077 0.000 1.008 330 T CA -0.013 62.074 62.100 -0.023 0.000 0.997 330 T CB 2.082 70.913 68.868 -0.062 0.000 0.992 330 T HN 1.145 nan 8.240 nan 0.000 0.454 331 V N 2.103 121.924 119.914 -0.155 0.000 2.379 331 V HA -0.083 4.037 4.120 -0.001 0.000 0.245 331 V C 2.348 178.347 176.094 -0.159 0.000 1.044 331 V CA 1.756 63.896 62.300 -0.267 0.000 1.036 331 V CB -0.338 31.072 31.823 -0.688 0.000 0.664 331 V HN 0.923 nan 8.190 nan 0.000 0.453 332 V N -1.460 118.404 119.914 -0.083 0.000 3.499 332 V HA 0.559 4.679 4.120 -0.001 0.000 0.308 332 V C 0.855 176.998 176.094 0.082 0.000 1.319 332 V CA 0.375 62.693 62.300 0.030 0.000 1.194 332 V CB -0.781 31.085 31.823 0.071 0.000 1.072 332 V HN 0.264 nan 8.190 nan 0.000 0.426 333 G N 1.365 110.134 108.800 -0.050 0.000 2.736 333 G HA2 0.375 4.335 3.960 -0.001 0.000 0.229 333 G HA3 0.375 4.335 3.960 -0.001 0.000 0.229 333 G C 0.612 175.159 174.900 -0.589 0.000 1.380 333 G CA -0.117 44.850 45.100 -0.221 0.000 1.040 333 G HN 0.458 nan 8.290 nan 0.000 0.568 334 K N -1.227 118.659 120.400 -0.857 0.000 2.400 334 K HA 0.207 4.526 4.320 -0.001 0.000 0.194 334 K C 0.166 176.536 176.600 -0.383 0.000 1.033 334 K CA 0.105 55.828 56.287 -0.941 0.000 1.021 334 K CB -0.004 32.000 32.500 -0.826 0.000 0.808 334 K HN 0.059 nan 8.250 nan 0.000 0.505 335 L N 2.288 123.351 121.223 -0.267 0.000 2.334 335 L HA 0.302 4.642 4.340 -0.001 0.000 0.272 335 L C 0.008 176.807 176.870 -0.118 0.000 1.020 335 L CA -0.830 53.906 54.840 -0.173 0.000 0.812 335 L CB 1.245 43.208 42.059 -0.160 0.000 1.264 335 L HN 0.160 nan 8.230 nan 0.000 0.439 336 E N 1.145 121.290 120.200 -0.092 0.000 2.529 336 E HA 0.344 4.694 4.350 -0.001 0.000 0.259 336 E C -0.042 176.543 176.600 -0.025 0.000 0.966 336 E CA 0.526 56.898 56.400 -0.046 0.000 0.937 336 E CB 0.405 30.079 29.700 -0.043 0.000 0.923 336 E HN 0.701 nan 8.360 nan 0.000 0.468 337 G N 4.180 112.970 108.800 -0.016 0.000 2.718 337 G HA2 0.136 4.096 3.960 -0.001 0.000 0.302 337 G HA3 0.136 4.096 3.960 -0.001 0.000 0.302 337 G C -1.353 173.500 174.900 -0.077 0.000 2.393 337 G CA -0.615 44.474 45.100 -0.017 0.000 0.854 337 G HN 0.657 nan 8.290 nan 0.000 0.388 338 D N 3.661 124.020 120.400 -0.069 0.000 2.383 338 D HA 0.333 4.973 4.640 -0.001 0.000 0.252 338 D C -0.016 176.178 176.300 -0.175 0.000 1.166 338 D CA -1.435 52.504 54.000 -0.101 0.000 0.879 338 D CB 1.894 42.658 40.800 -0.060 0.000 1.164 338 D HN 0.140 nan 8.370 nan 0.000 0.462 339 P HA -0.229 nan 4.420 nan 0.000 0.216 339 P C 1.457 178.658 177.300 -0.165 0.000 1.157 339 P CA 1.404 64.338 63.100 -0.276 0.000 0.880 339 P CB 0.149 31.688 31.700 -0.268 0.000 0.791 340 I N -1.013 119.486 120.570 -0.117 0.000 2.286 340 I HA -0.163 4.007 4.170 -0.001 0.000 0.245 340 I C 2.570 178.578 176.117 -0.181 0.000 1.104 340 I CA 0.999 62.237 61.300 -0.104 0.000 1.397 340 I CB -0.535 37.431 38.000 -0.057 0.000 1.072 340 I HN -0.164 nan 8.210 nan 0.000 0.417 341 I N 0.661 121.090 120.570 -0.235 0.000 2.286 341 I HA -0.189 3.980 4.170 -0.001 0.000 0.245 341 I C 2.566 178.183 176.117 -0.832 0.000 1.104 341 I CA 1.632 62.684 61.300 -0.414 0.000 1.397 341 I CB -1.484 36.348 38.000 -0.281 0.000 1.072 341 I HN 0.228 nan 8.210 nan 0.000 0.417 342 T N 0.527 114.720 114.554 -0.602 0.000 2.788 342 T HA -0.193 4.157 4.350 -0.001 0.000 0.268 342 T C 2.076 176.672 174.700 -0.174 0.000 1.044 342 T CA 1.107 62.952 62.100 -0.426 0.000 1.139 342 T CB -0.245 68.534 68.868 -0.148 0.000 0.867 342 T HN 0.260 nan 8.240 nan 0.000 0.454 343 R N 0.459 120.846 120.500 -0.188 0.000 2.091 343 R HA -0.094 4.246 4.340 -0.001 0.000 0.238 343 R C 2.721 179.024 176.300 0.005 0.000 1.136 343 R CA 1.540 57.592 56.100 -0.080 0.000 0.959 343 R CB -0.685 29.563 30.300 -0.087 0.000 0.856 343 R HN 0.467 nan 8.270 nan 0.000 0.437 344 G N 0.351 109.093 108.800 -0.098 0.000 2.440 344 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.218 344 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.218 344 G C 1.088 176.083 174.900 0.159 0.000 1.154 344 G CA 0.578 45.665 45.100 -0.023 0.000 0.767 344 G HN 0.217 nan 8.290 nan 0.000 0.552 345 F N 0.197 120.236 119.950 0.149 0.000 2.069 345 F HA 0.018 4.545 4.527 -0.000 0.000 0.298 345 F C 2.501 178.364 175.800 0.106 0.000 1.113 345 F CA 0.108 58.187 58.000 0.131 0.000 1.214 345 F CB -1.435 37.728 39.000 0.273 0.000 0.978 345 F HN 0.106 nan 8.300 nan 0.000 0.474 346 Y N 0.559 120.985 120.300 0.210 0.000 2.165 346 Y HA -0.208 4.342 4.550 -0.000 0.000 0.286 346 Y C 2.383 178.320 175.900 0.062 0.000 1.155 346 Y CA 1.437 59.601 58.100 0.107 0.000 1.164 346 Y CB -0.807 37.696 38.460 0.071 0.000 0.978 346 Y HN 0.036 nan 8.280 nan 0.000 0.513 347 K N -0.846 119.682 120.400 0.213 0.000 2.057 347 K HA -0.158 4.162 4.320 -0.001 0.000 0.207 347 K C 2.012 178.693 176.600 0.134 0.000 1.049 347 K CA 1.888 58.258 56.287 0.138 0.000 0.931 347 K CB -0.483 32.084 32.500 0.111 0.000 0.714 347 K HN 0.235 nan 8.250 nan 0.000 0.440 348 T N 1.916 116.564 114.554 0.157 0.000 2.759 348 T HA -0.113 4.237 4.350 -0.001 0.000 0.269 348 T C 1.821 176.550 174.700 0.049 0.000 1.042 348 T CA 1.123 63.345 62.100 0.204 0.000 1.140 348 T CB -0.108 68.859 68.868 0.165 0.000 0.864 348 T HN 0.123 nan 8.240 nan 0.000 0.455 349 L N -0.323 120.856 121.223 -0.072 0.000 2.162 349 L HA 0.081 4.421 4.340 -0.001 0.000 0.205 349 L C 2.024 178.746 176.870 -0.246 0.000 1.086 349 L CA 0.485 55.191 54.840 -0.223 0.000 0.778 349 L CB -0.190 41.735 42.059 -0.223 0.000 0.928 349 L HN 0.197 nan 8.230 nan 0.000 0.446 350 L N -0.912 120.234 121.223 -0.128 0.000 2.408 350 L HA 0.198 4.537 4.340 -0.001 0.000 0.215 350 L C 0.546 177.377 176.870 -0.065 0.000 1.081 350 L CA 0.647 55.431 54.840 -0.093 0.000 0.840 350 L CB -0.237 41.813 42.059 -0.015 0.000 1.002 350 L HN 0.045 nan 8.230 nan 0.000 0.468 351 L N 0.938 122.154 121.223 -0.012 0.000 2.375 351 L HA 0.286 4.626 4.340 -0.001 0.000 0.271 351 L C -1.068 175.863 176.870 0.102 0.000 1.107 351 L CA -1.116 53.758 54.840 0.058 0.000 0.806 351 L CB 0.435 42.562 42.059 0.114 0.000 1.146 351 L HN -0.080 nan 8.230 nan 0.000 0.447 352 P HA -0.094 nan 4.420 nan 0.000 0.225 352 P C -0.208 177.248 177.300 0.259 0.000 1.156 352 P CA 0.833 64.035 63.100 0.170 0.000 0.787 352 P CB 0.544 32.302 31.700 0.096 0.000 0.802 353 K N -0.244 120.281 120.400 0.208 0.000 2.525 353 K HA 0.401 4.720 4.320 -0.001 0.000 0.254 353 K C -1.737 174.938 176.600 0.126 0.000 0.934 353 K CA -0.841 55.532 56.287 0.142 0.000 0.802 353 K CB 1.563 34.109 32.500 0.078 0.000 1.295 353 K HN -0.253 nan 8.250 nan 0.000 0.433 354 L N 3.307 124.578 121.223 0.081 0.000 2.295 354 L HA 0.420 4.760 4.340 -0.001 0.000 0.285 354 L C -0.227 176.661 176.870 0.030 0.000 1.035 354 L CA -0.074 54.806 54.840 0.067 0.000 0.806 354 L CB 1.470 43.564 42.059 0.057 0.000 1.214 354 L HN 0.638 nan 8.230 nan 0.000 0.426 355 E N 2.482 122.695 120.200 0.021 0.000 2.191 355 E HA 0.347 4.697 4.350 -0.001 0.000 0.274 355 E C -0.454 176.130 176.600 -0.026 0.000 0.948 355 E CA -1.004 55.397 56.400 0.001 0.000 0.802 355 E CB 1.836 31.533 29.700 -0.006 0.000 1.137 355 E HN 0.322 nan 8.360 nan 0.000 0.397 356 R N 2.811 123.290 120.500 -0.035 0.000 2.484 356 R HA -0.015 4.324 4.340 -0.001 0.000 0.293 356 R C -0.644 175.568 176.300 -0.148 0.000 1.023 356 R CA 0.419 56.465 56.100 -0.091 0.000 1.037 356 R CB 0.185 30.442 30.300 -0.071 0.000 0.951 356 R HN 0.396 nan 8.270 nan 0.000 0.418 357 N N 5.941 124.503 118.700 -0.230 0.000 2.594 357 N HA 0.040 4.780 4.740 -0.001 0.000 0.280 357 N C 0.440 175.699 175.510 -0.418 0.000 1.156 357 N CA -0.463 52.434 53.050 -0.255 0.000 0.831 357 N CB 1.041 39.428 38.487 -0.165 0.000 1.379 357 N HN 0.463 nan 8.380 nan 0.000 0.536 358 L N 2.200 123.092 121.223 -0.552 0.000 2.131 358 L HA -0.078 4.261 4.340 -0.001 0.000 0.210 358 L C 2.091 178.621 176.870 -0.567 0.000 1.092 358 L CA 1.507 55.808 54.840 -0.898 0.000 0.759 358 L CB -0.788 40.481 42.059 -1.316 0.000 0.903 358 L HN 0.650 nan 8.230 nan 0.000 0.435 359 Q N -0.191 119.435 119.800 -0.290 0.000 2.119 359 Q HA -0.185 4.155 4.340 -0.001 0.000 0.201 359 Q C 1.758 177.696 176.000 -0.102 0.000 0.972 359 Q CA 1.240 56.990 55.803 -0.088 0.000 0.847 359 Q CB 0.046 28.752 28.738 -0.053 0.000 0.903 359 Q HN 0.619 nan 8.270 nan 0.000 0.433 360 E N -0.894 119.204 120.200 -0.170 0.000 2.435 360 E HA 0.038 4.388 4.350 -0.001 0.000 0.195 360 E C 0.804 177.298 176.600 -0.177 0.000 1.029 360 E CA 0.349 56.655 56.400 -0.155 0.000 0.865 360 E CB 0.385 30.003 29.700 -0.137 0.000 0.833 360 E HN 0.496 nan 8.360 nan 0.000 0.510 361 G N 1.355 109.966 108.800 -0.314 0.000 2.141 361 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.242 361 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.242 361 G C -0.102 174.529 174.900 -0.448 0.000 0.982 361 G CA -0.300 44.554 45.100 -0.411 0.000 0.662 361 G HN 0.100 nan 8.290 nan 0.000 0.527 362 L N 1.157 122.139 121.223 -0.403 0.000 2.356 362 L HA 0.581 4.921 4.340 -0.001 0.000 0.282 362 L C 1.165 177.810 176.870 -0.374 0.000 1.132 362 L CA -0.285 54.420 54.840 -0.223 0.000 0.923 362 L CB -0.259 41.727 42.059 -0.122 0.000 1.278 362 L HN 0.143 nan 8.230 nan 0.000 0.436 363 F N 2.336 122.125 119.950 -0.269 0.000 2.780 363 F HA 0.137 4.664 4.527 -0.001 0.000 0.299 363 F C 0.406 175.876 175.800 -0.551 0.000 1.146 363 F CA 0.254 57.957 58.000 -0.495 0.000 1.428 363 F CB -0.092 38.430 39.000 -0.797 0.000 1.115 363 F HN 0.183 nan 8.300 nan 0.000 0.583 364 F N -0.780 119.234 119.950 0.108 0.000 2.599 364 F HA 0.320 4.847 4.527 -0.000 0.000 0.311 364 F C -0.112 175.690 175.800 0.004 0.000 1.076 364 F CA -1.795 56.252 58.000 0.079 0.000 0.937 364 F CB 0.858 39.901 39.000 0.073 0.000 1.282 364 F HN -0.344 nan 8.300 nan 0.000 0.460 365 D N 2.471 122.994 120.400 0.204 0.000 2.302 365 D HA 0.403 5.042 4.640 -0.001 0.000 0.248 365 D C -0.636 175.686 176.300 0.038 0.000 1.094 365 D CA 0.241 54.290 54.000 0.082 0.000 0.897 365 D CB 1.807 42.640 40.800 0.055 0.000 1.200 365 D HN 0.451 nan 8.370 nan 0.000 0.429 366 M N 1.577 121.151 119.600 -0.045 0.000 2.284 366 M HA 0.106 4.585 4.480 -0.001 0.000 0.281 366 M C -1.467 174.716 176.300 -0.194 0.000 1.083 366 M CA -0.649 54.550 55.300 -0.168 0.000 0.965 366 M CB 2.379 34.797 32.600 -0.303 0.000 1.717 366 M HN 0.107 nan 8.290 nan 0.000 0.479 367 E N 2.561 122.664 120.200 -0.161 0.000 2.301 367 E HA 0.105 4.454 4.350 -0.001 0.000 0.275 367 E C -0.680 175.844 176.600 -0.127 0.000 1.030 367 E CA 0.070 56.425 56.400 -0.075 0.000 0.852 367 E CB 1.128 30.816 29.700 -0.019 0.000 1.060 367 E HN 0.794 nan 8.360 nan 0.000 0.401 368 W N 0.911 122.209 121.300 -0.004 0.000 3.388 368 W HA 0.202 4.861 4.660 -0.001 0.000 0.324 368 W C 0.937 177.450 176.519 -0.010 0.000 1.250 368 W CA 0.388 57.724 57.345 -0.015 0.000 1.809 368 W CB 0.170 29.618 29.460 -0.020 0.000 1.083 368 W HN 0.794 nan 8.180 nan 0.000 0.685 369 A N 0.262 123.193 122.820 0.186 0.000 2.799 369 A HA -0.336 3.984 4.320 -0.001 0.000 0.287 369 A C 1.292 178.952 177.584 0.127 0.000 1.484 369 A CA 1.187 53.303 52.037 0.132 0.000 0.813 369 A CB -1.945 17.126 19.000 0.119 0.000 1.009 369 A HN 0.652 nan 8.150 nan 0.000 0.545 370 S N -3.013 112.767 115.700 0.133 0.000 3.521 370 S HA -0.223 4.246 4.470 -0.001 0.000 0.328 370 S C 0.392 175.030 174.600 0.065 0.000 1.165 370 S CA 1.195 59.447 58.200 0.088 0.000 0.941 370 S CB -1.920 61.316 63.200 0.060 0.000 0.951 370 S HN 1.089 nan 8.310 nan 0.000 0.539 371 L N 1.099 122.375 121.223 0.090 0.000 2.426 371 L HA 0.247 4.587 4.340 -0.001 0.000 0.271 371 L C 1.362 178.188 176.870 -0.072 0.000 1.169 371 L CA -0.142 54.713 54.840 0.024 0.000 0.836 371 L CB 0.258 42.348 42.059 0.051 0.000 1.112 371 L HN 0.241 nan 8.230 nan 0.000 0.465 372 R N 1.713 122.165 120.500 -0.079 0.000 2.827 372 R HA 0.098 4.438 4.340 -0.001 0.000 0.269 372 R C -0.285 175.902 176.300 -0.188 0.000 1.048 372 R CA -0.162 55.878 56.100 -0.100 0.000 1.173 372 R CB 0.358 30.621 30.300 -0.062 0.000 1.070 372 R HN 0.471 nan 8.270 nan 0.000 0.498 373 K N 0.753 121.056 120.400 -0.161 0.000 2.218 373 K HA 0.209 4.529 4.320 -0.001 0.000 0.276 373 K C -0.596 175.894 176.600 -0.183 0.000 1.022 373 K CA -0.485 55.679 56.287 -0.205 0.000 0.946 373 K CB 1.314 33.731 32.500 -0.137 0.000 1.000 373 K HN 0.158 nan 8.250 nan 0.000 0.468 374 V N 3.698 123.475 119.914 -0.228 0.000 2.509 374 V HA 0.130 4.249 4.120 -0.001 0.000 0.284 374 V C -0.034 175.952 176.094 -0.180 0.000 1.047 374 V CA -0.666 61.523 62.300 -0.184 0.000 0.952 374 V CB 1.286 32.983 31.823 -0.211 0.000 0.988 374 V HN 0.711 nan 8.190 nan 0.000 0.469 375 M N 10.004 129.497 119.600 -0.178 0.000 2.156 375 M HA 0.373 4.853 4.480 -0.001 0.000 0.345 375 M C -2.358 173.781 176.300 -0.268 0.000 1.398 375 M CA -1.864 53.288 55.300 -0.247 0.000 1.148 375 M CB 0.819 33.173 32.600 -0.411 0.000 1.663 375 M HN 0.337 nan 8.290 nan 0.000 0.464 376 P HA 0.100 nan 4.420 nan 0.000 0.271 376 P C -1.192 175.972 177.300 -0.225 0.000 1.216 376 P CA -0.206 62.684 63.100 -0.350 0.000 0.776 376 P CB 0.722 31.959 31.700 -0.771 0.000 0.881 377 V N 2.690 122.488 119.914 -0.194 0.000 2.448 377 V HA 0.556 4.675 4.120 -0.001 0.000 0.295 377 V C 0.301 176.318 176.094 -0.129 0.000 1.025 377 V CA -0.734 61.457 62.300 -0.181 0.000 0.859 377 V CB 1.500 33.134 31.823 -0.314 0.000 0.988 377 V HN 0.718 nan 8.190 nan 0.000 0.431 378 A N 3.746 126.535 122.820 -0.051 0.000 2.273 378 A HA 0.849 5.169 4.320 -0.001 0.000 0.315 378 A C -0.180 177.347 177.584 -0.095 0.000 1.256 378 A CA -0.335 51.702 52.037 -0.001 0.000 0.851 378 A CB 1.240 20.274 19.000 0.057 0.000 1.172 378 A HN 0.825 nan 8.150 nan 0.000 0.508 379 S N 1.664 117.339 115.700 -0.043 0.000 2.556 379 S HA 0.811 5.281 4.470 -0.001 0.000 0.271 379 S C -0.482 174.088 174.600 -0.050 0.000 1.135 379 S CA 0.409 58.580 58.200 -0.048 0.000 0.858 379 S CB 1.518 64.787 63.200 0.115 0.000 1.114 379 S HN 2.622 nan 8.310 nan 0.000 0.468 380 G N 1.306 110.047 108.800 -0.099 0.000 3.435 380 G HA2 0.438 4.397 3.960 -0.001 0.000 0.683 380 G HA3 0.438 4.397 3.960 -0.001 0.000 0.683 380 G C 0.852 175.634 174.900 -0.197 0.000 1.189 380 G CA 0.257 45.282 45.100 -0.126 0.000 1.069 380 G HN 2.156 nan 8.290 nan 0.000 0.508 381 G N 0.544 109.241 108.800 -0.172 0.000 2.258 381 G HA2 -0.022 3.938 3.960 -0.001 0.000 0.274 381 G HA3 -0.022 3.938 3.960 -0.001 0.000 0.274 381 G C 0.696 175.597 174.900 0.002 0.000 1.021 381 G CA 1.302 46.303 45.100 -0.164 0.000 0.798 381 G HN 2.290 nan 8.290 nan 0.000 0.507 382 I N -2.554 118.003 120.570 -0.021 0.000 2.707 382 I HA 0.967 5.136 4.170 -0.001 0.000 0.309 382 I C 0.099 176.363 176.117 0.246 0.000 1.001 382 I CA -1.425 59.907 61.300 0.052 0.000 1.129 382 I CB 1.867 39.789 38.000 -0.130 0.000 1.308 382 I HN 0.361 nan 8.210 nan 0.000 0.466 383 H N 1.836 121.062 119.070 0.260 0.000 3.037 383 H HA 0.787 5.342 4.556 -0.001 0.000 0.355 383 H C -0.926 174.539 175.328 0.229 0.000 1.263 383 H CA -0.921 55.225 56.048 0.164 0.000 1.129 383 H CB 0.914 30.565 29.762 -0.185 0.000 1.861 383 H HN 0.947 nan 8.280 nan 0.000 0.546 384 A N 0.586 123.473 122.820 0.112 0.000 2.520 384 A HA 0.449 4.769 4.320 -0.001 0.000 0.235 384 A C 1.596 179.314 177.584 0.223 0.000 1.065 384 A CA 1.066 53.151 52.037 0.081 0.000 0.764 384 A CB -1.148 17.880 19.000 0.046 0.000 1.002 384 A HN 1.924 nan 8.150 nan 0.000 0.502 385 G N 0.544 109.453 108.800 0.182 0.000 2.493 385 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.206 385 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.206 385 G C 0.865 175.879 174.900 0.191 0.000 1.109 385 G CA 0.552 45.789 45.100 0.229 0.000 0.689 385 G HN 0.715 nan 8.290 nan 0.000 0.516 386 Q N -0.177 119.598 119.800 -0.041 0.000 2.451 386 Q HA 0.324 4.664 4.340 -0.001 0.000 0.206 386 Q C 2.322 178.320 176.000 -0.003 0.000 0.947 386 Q CA 0.784 56.539 55.803 -0.080 0.000 0.937 386 Q CB -0.038 28.597 28.738 -0.172 0.000 1.025 386 Q HN 0.530 nan 8.270 nan 0.000 0.511 387 M N 0.926 120.612 119.600 0.144 0.000 2.113 387 M HA -0.285 4.194 4.480 -0.001 0.000 0.255 387 M C 1.867 178.282 176.300 0.193 0.000 1.073 387 M CA 2.400 57.810 55.300 0.183 0.000 1.091 387 M CB -0.507 32.202 32.600 0.182 0.000 1.309 387 M HN 0.477 nan 8.290 nan 0.000 0.407 388 H N -1.166 117.989 119.070 0.141 0.000 2.387 388 H HA -0.167 4.389 4.556 -0.001 0.000 0.299 388 H C 1.690 177.142 175.328 0.206 0.000 1.099 388 H CA 1.646 57.823 56.048 0.214 0.000 1.315 388 H CB -0.871 28.984 29.762 0.154 0.000 1.380 388 H HN 0.684 nan 8.280 nan 0.000 0.513 389 Q N 1.120 120.724 119.800 -0.327 0.000 2.354 389 Q HA 0.017 4.356 4.340 -0.001 0.000 0.203 389 Q C 2.175 178.225 176.000 0.083 0.000 0.933 389 Q CA 0.647 56.354 55.803 -0.160 0.000 0.901 389 Q CB -0.048 28.583 28.738 -0.178 0.000 1.007 389 Q HN 0.532 nan 8.270 nan 0.000 0.495 390 L N 0.592 121.871 121.223 0.093 0.000 2.017 390 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 390 L C 2.457 179.399 176.870 0.120 0.000 1.073 390 L CA 0.837 55.752 54.840 0.124 0.000 0.745 390 L CB -0.486 41.639 42.059 0.110 0.000 0.894 390 L HN 0.190 nan 8.230 nan 0.000 0.432 391 I N -0.561 120.093 120.570 0.140 0.000 2.226 391 I HA -0.341 3.829 4.170 -0.001 0.000 0.245 391 I C 2.572 178.800 176.117 0.183 0.000 1.100 391 I CA 1.690 63.061 61.300 0.119 0.000 1.374 391 I CB -1.585 36.437 38.000 0.036 0.000 1.057 391 I HN 0.447 nan 8.210 nan 0.000 0.413 392 H N 0.093 119.275 119.070 0.186 0.000 2.387 392 H HA -0.215 4.341 4.556 -0.001 0.000 0.299 392 H C 2.082 177.328 175.328 -0.136 0.000 1.090 392 H CA 1.964 58.024 56.048 0.020 0.000 1.332 392 H CB 0.126 29.727 29.762 -0.270 0.000 1.386 392 H HN 0.260 nan 8.280 nan 0.000 0.516 393 Y N -0.020 120.186 120.300 -0.156 0.000 2.436 393 Y HA 0.069 4.619 4.550 -0.001 0.000 0.288 393 Y C 2.519 178.210 175.900 -0.348 0.000 1.112 393 Y CA 0.416 58.344 58.100 -0.286 0.000 1.220 393 Y CB 0.275 38.625 38.460 -0.182 0.000 1.073 393 Y HN 0.092 nan 8.280 nan 0.000 0.552 394 L N -1.841 119.313 121.223 -0.115 0.000 2.515 394 L HA 0.414 4.753 4.340 -0.001 0.000 0.223 394 L C 1.274 178.109 176.870 -0.059 0.000 1.079 394 L CA 0.386 55.065 54.840 -0.268 0.000 0.857 394 L CB -0.411 41.586 42.059 -0.105 0.000 1.050 394 L HN 0.263 nan 8.230 nan 0.000 0.476 395 G N 1.013 109.806 108.800 -0.011 0.000 2.632 395 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.224 395 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.224 395 G C 0.333 175.262 174.900 0.049 0.000 1.341 395 G CA 0.349 45.465 45.100 0.026 0.000 0.880 395 G HN 0.234 nan 8.290 nan 0.000 0.566 396 E N -0.447 119.781 120.200 0.047 0.000 2.102 396 E HA 0.014 4.364 4.350 -0.001 0.000 0.190 396 E C 0.056 176.690 176.600 0.056 0.000 0.971 396 E CA 0.669 57.093 56.400 0.041 0.000 0.821 396 E CB 0.068 29.786 29.700 0.031 0.000 0.777 396 E HN 0.423 nan 8.360 nan 0.000 0.460 397 D N 1.476 121.916 120.400 0.067 0.000 2.468 397 D HA 0.178 4.818 4.640 -0.001 0.000 0.218 397 D C -0.832 175.504 176.300 0.060 0.000 1.155 397 D CA 0.138 54.167 54.000 0.047 0.000 0.924 397 D CB 1.385 42.203 40.800 0.031 0.000 1.029 397 D HN -0.060 nan 8.370 nan 0.000 0.515 398 V N 1.626 121.571 119.914 0.051 0.000 3.167 398 V HA 0.265 4.384 4.120 -0.001 0.000 0.293 398 V C -1.523 174.589 176.094 0.030 0.000 1.379 398 V CA -0.689 61.645 62.300 0.057 0.000 1.019 398 V CB 2.557 34.496 31.823 0.193 0.000 1.115 398 V HN 0.085 nan 8.190 nan 0.000 0.442 399 V N 6.317 126.232 119.914 0.001 0.000 2.350 399 V HA 0.485 4.605 4.120 -0.001 0.000 0.276 399 V C -0.445 175.664 176.094 0.025 0.000 1.028 399 V CA -0.598 61.736 62.300 0.056 0.000 0.860 399 V CB 1.225 33.107 31.823 0.099 0.000 0.990 399 V HN 0.611 nan 8.190 nan 0.000 0.453 400 L N 5.823 127.064 121.223 0.031 0.000 2.260 400 L HA 0.441 4.780 4.340 -0.001 0.000 0.289 400 L C 0.269 177.022 176.870 -0.195 0.000 1.057 400 L CA 0.278 55.052 54.840 -0.110 0.000 0.811 400 L CB 0.981 43.039 42.059 -0.002 0.000 1.184 400 L HN 0.667 nan 8.230 nan 0.000 0.429 401 Q N 4.289 123.888 119.800 -0.334 0.000 2.333 401 Q HA 0.439 4.778 4.340 -0.001 0.000 0.265 401 Q C -1.329 174.431 176.000 -0.400 0.000 0.989 401 Q CA -0.262 55.407 55.803 -0.225 0.000 0.842 401 Q CB 1.624 30.307 28.738 -0.091 0.000 1.262 401 Q HN 0.358 nan 8.270 nan 0.000 0.451 402 F N 1.209 121.160 119.950 0.001 0.000 2.359 402 F HA 0.327 4.854 4.527 -0.001 0.000 0.370 402 F C 1.051 176.838 175.800 -0.022 0.000 1.077 402 F CA -0.665 57.323 58.000 -0.020 0.000 1.136 402 F CB 1.077 40.066 39.000 -0.018 0.000 1.387 402 F HN 0.740 nan 8.300 nan 0.000 0.468 403 G N 1.591 110.445 108.800 0.091 0.000 2.551 403 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.214 403 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.214 403 G C 1.792 176.735 174.900 0.072 0.000 1.250 403 G CA 0.699 45.836 45.100 0.061 0.000 0.825 403 G HN 0.725 nan 8.290 nan 0.000 0.549 404 G N 0.679 109.508 108.800 0.048 0.000 2.422 404 G HA2 0.068 4.027 3.960 -0.001 0.000 0.218 404 G HA3 0.068 4.027 3.960 -0.001 0.000 0.218 404 G C 1.749 176.657 174.900 0.014 0.000 1.146 404 G CA 1.339 46.471 45.100 0.054 0.000 0.769 404 G HN 0.683 nan 8.290 nan 0.000 0.547 405 G N -0.534 108.214 108.800 -0.087 0.000 2.535 405 G HA2 0.041 4.001 3.960 -0.001 0.000 0.218 405 G HA3 0.041 4.001 3.960 -0.001 0.000 0.218 405 G C 1.514 176.449 174.900 0.057 0.000 1.122 405 G CA 1.716 46.677 45.100 -0.233 0.000 0.769 405 G HN 0.434 nan 8.290 nan 0.000 0.549 406 T N 0.155 114.798 114.554 0.148 0.000 3.205 406 T HA 0.155 4.504 4.350 -0.001 0.000 0.238 406 T C 2.313 177.128 174.700 0.192 0.000 0.974 406 T CA 0.019 62.206 62.100 0.146 0.000 1.246 406 T CB -0.016 68.909 68.868 0.095 0.000 1.007 406 T HN 0.137 nan 8.240 nan 0.000 0.414 407 I N 1.803 122.463 120.570 0.149 0.000 2.493 407 I HA -0.024 4.146 4.170 -0.001 0.000 0.254 407 I C 2.522 178.753 176.117 0.190 0.000 1.160 407 I CA 1.065 62.443 61.300 0.129 0.000 1.445 407 I CB -0.346 37.696 38.000 0.070 0.000 1.086 407 I HN 0.323 nan 8.210 nan 0.000 0.433 408 G N -0.686 108.288 108.800 0.291 0.000 2.848 408 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.208 408 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.208 408 G C 0.710 175.808 174.900 0.330 0.000 1.152 408 G CA -0.110 45.201 45.100 0.353 0.000 0.789 408 G HN 0.360 nan 8.290 nan 0.000 0.531 409 H N 1.751 120.970 119.070 0.249 0.000 2.886 409 H HA 0.069 4.625 4.556 -0.001 0.000 0.329 409 H C -0.954 174.365 175.328 -0.015 0.000 1.044 409 H CA -1.110 54.982 56.048 0.073 0.000 1.456 409 H CB 1.975 31.805 29.762 0.114 0.000 1.464 409 H HN 0.053 nan 8.280 nan 0.000 0.573 410 P HA -0.119 nan 4.420 nan 0.000 0.217 410 P C 0.431 177.723 177.300 -0.013 0.000 1.150 410 P CA 0.955 63.972 63.100 -0.138 0.000 0.832 410 P CB 0.451 32.010 31.700 -0.236 0.000 0.787 411 D N -0.040 120.414 120.400 0.091 0.000 2.324 411 D HA 0.262 4.901 4.640 -0.001 0.000 0.235 411 D C 1.235 177.615 176.300 0.134 0.000 1.095 411 D CA 0.735 54.815 54.000 0.134 0.000 0.871 411 D CB 0.039 40.941 40.800 0.169 0.000 0.906 411 D HN 0.241 nan 8.370 nan 0.000 0.522 412 G N 0.231 109.116 108.800 0.141 0.000 2.555 412 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.686 412 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.686 412 G C 0.688 175.621 174.900 0.055 0.000 1.275 412 G CA -0.640 44.504 45.100 0.074 0.000 0.871 412 G HN 0.117 nan 8.290 nan 0.000 0.603 413 I N 0.338 120.920 120.570 0.021 0.000 2.252 413 I HA -0.169 4.000 4.170 -0.001 0.000 0.245 413 I C 2.979 179.060 176.117 -0.059 0.000 1.102 413 I CA 1.779 63.077 61.300 -0.003 0.000 1.385 413 I CB -0.318 37.678 38.000 -0.007 0.000 1.064 413 I HN 0.666 nan 8.210 nan 0.000 0.414 414 Q N 0.762 120.515 119.800 -0.078 0.000 2.061 414 Q HA -0.229 4.110 4.340 -0.001 0.000 0.204 414 Q C 2.501 178.417 176.000 -0.139 0.000 0.984 414 Q CA 1.931 57.667 55.803 -0.111 0.000 0.846 414 Q CB -0.291 28.382 28.738 -0.108 0.000 0.902 414 Q HN 0.594 nan 8.270 nan 0.000 0.421 415 A N 0.700 123.425 122.820 -0.159 0.000 1.933 415 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 415 A C 2.229 179.485 177.584 -0.546 0.000 1.175 415 A CA 1.692 53.559 52.037 -0.284 0.000 0.628 415 A CB -1.066 17.801 19.000 -0.221 0.000 0.814 415 A HN 0.508 nan 8.150 nan 0.000 0.444 416 G N -0.570 107.941 108.800 -0.481 0.000 2.404 416 G HA2 0.024 3.984 3.960 -0.001 0.000 0.215 416 G HA3 0.024 3.984 3.960 -0.001 0.000 0.215 416 G C 1.759 176.550 174.900 -0.182 0.000 1.174 416 G CA 1.403 46.303 45.100 -0.333 0.000 0.780 416 G HN 0.775 nan 8.290 nan 0.000 0.537 417 A N 0.436 123.173 122.820 -0.137 0.000 1.877 417 A HA -0.024 4.296 4.320 -0.001 0.000 0.216 417 A C 2.547 180.059 177.584 -0.120 0.000 1.186 417 A CA 2.518 54.494 52.037 -0.103 0.000 0.620 417 A CB -1.061 17.889 19.000 -0.082 0.000 0.822 417 A HN 0.298 nan 8.150 nan 0.000 0.443 418 T N 0.573 115.048 114.554 -0.132 0.000 2.684 418 T HA -0.083 4.266 4.350 -0.001 0.000 0.267 418 T C 2.223 176.858 174.700 -0.107 0.000 1.036 418 T CA 1.770 63.804 62.100 -0.109 0.000 1.148 418 T CB -0.591 68.214 68.868 -0.105 0.000 0.863 418 T HN 0.626 nan 8.240 nan 0.000 0.436 419 A N 2.644 125.383 122.820 -0.135 0.000 1.892 419 A HA -0.225 4.095 4.320 -0.001 0.000 0.218 419 A C 2.292 179.811 177.584 -0.108 0.000 1.188 419 A CA 1.785 53.770 52.037 -0.087 0.000 0.631 419 A CB -0.691 18.278 19.000 -0.052 0.000 0.822 419 A HN 0.426 nan 8.150 nan 0.000 0.447 420 N N -0.772 117.813 118.700 -0.192 0.000 2.142 420 N HA -0.142 4.598 4.740 -0.001 0.000 0.186 420 N C 1.883 177.291 175.510 -0.170 0.000 1.023 420 N CA 1.563 54.418 53.050 -0.325 0.000 0.852 420 N CB -0.422 37.739 38.487 -0.543 0.000 0.998 420 N HN 0.503 nan 8.380 nan 0.000 0.424 421 R N 1.214 121.651 120.500 -0.105 0.000 2.073 421 R HA 0.019 4.359 4.340 -0.001 0.000 0.234 421 R C 2.005 178.281 176.300 -0.039 0.000 1.134 421 R CA 0.944 57.012 56.100 -0.054 0.000 0.952 421 R CB -0.712 29.558 30.300 -0.051 0.000 0.850 421 R HN -0.023 nan 8.270 nan 0.000 0.433 422 V N 0.820 120.708 119.914 -0.043 0.000 2.343 422 V HA -0.194 3.925 4.120 -0.001 0.000 0.247 422 V C 2.357 178.442 176.094 -0.015 0.000 1.051 422 V CA 1.894 64.179 62.300 -0.026 0.000 1.036 422 V CB -0.956 30.852 31.823 -0.025 0.000 0.654 422 V HN 0.544 nan 8.190 nan 0.000 0.451 423 A N -0.097 122.711 122.820 -0.020 0.000 1.883 423 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 423 A C 2.187 179.781 177.584 0.017 0.000 1.186 423 A CA 2.287 54.326 52.037 0.002 0.000 0.624 423 A CB -0.621 18.374 19.000 -0.008 0.000 0.822 423 A HN 0.464 nan 8.150 nan 0.000 0.444 424 L N -0.000 121.229 121.223 0.010 0.000 1.994 424 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 424 L C 2.288 179.166 176.870 0.012 0.000 1.071 424 L CA 2.582 57.442 54.840 0.032 0.000 0.745 424 L CB -0.670 41.416 42.059 0.045 0.000 0.892 424 L HN 0.528 nan 8.230 nan 0.000 0.431 425 E N -0.413 119.789 120.200 0.003 0.000 2.077 425 E HA -0.232 4.117 4.350 -0.001 0.000 0.193 425 E C 2.151 178.747 176.600 -0.007 0.000 0.989 425 E CA 1.133 57.531 56.400 -0.004 0.000 0.800 425 E CB -0.357 29.340 29.700 -0.006 0.000 0.746 425 E HN 0.673 nan 8.360 nan 0.000 0.452 426 A N 1.002 123.821 122.820 -0.001 0.000 1.940 426 A HA -0.222 4.098 4.320 -0.001 0.000 0.219 426 A C 2.100 179.683 177.584 -0.001 0.000 1.176 426 A CA 1.557 53.595 52.037 0.002 0.000 0.631 426 A CB -0.371 18.634 19.000 0.008 0.000 0.814 426 A HN 0.161 nan 8.150 nan 0.000 0.446 427 M N 0.240 119.842 119.600 0.003 0.000 2.099 427 M HA -0.047 4.433 4.480 -0.001 0.000 0.262 427 M C 1.927 178.169 176.300 -0.096 0.000 1.067 427 M CA 1.840 57.133 55.300 -0.011 0.000 1.124 427 M CB -0.693 31.923 32.600 0.027 0.000 1.353 427 M HN 0.567 nan 8.290 nan 0.000 0.410 428 I N -2.382 118.134 120.570 -0.089 0.000 2.761 428 I HA -0.088 4.082 4.170 -0.001 0.000 0.261 428 I C 1.915 177.981 176.117 -0.086 0.000 1.198 428 I CA 0.904 62.128 61.300 -0.127 0.000 1.482 428 I CB -0.685 37.267 38.000 -0.079 0.000 1.100 428 I HN 0.261 nan 8.210 nan 0.000 0.445 429 L N 1.788 122.983 121.223 -0.047 0.000 2.017 429 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 429 L C 2.709 179.565 176.870 -0.024 0.000 1.073 429 L CA 2.458 57.283 54.840 -0.026 0.000 0.745 429 L CB -1.096 40.956 42.059 -0.012 0.000 0.894 429 L HN 0.447 nan 8.230 nan 0.000 0.432 430 A N 0.158 122.965 122.820 -0.022 0.000 1.902 430 A HA -0.261 4.058 4.320 -0.001 0.000 0.217 430 A C 2.459 180.044 177.584 0.002 0.000 1.181 430 A CA 1.710 53.750 52.037 0.006 0.000 0.623 430 A CB -0.695 18.326 19.000 0.035 0.000 0.818 430 A HN 0.511 nan 8.150 nan 0.000 0.443 431 R N -0.215 120.225 120.500 -0.101 0.000 2.080 431 R HA -0.207 4.133 4.340 -0.001 0.000 0.236 431 R C 1.671 177.946 176.300 -0.040 0.000 1.137 431 R CA 2.048 58.053 56.100 -0.157 0.000 0.943 431 R CB -0.430 29.584 30.300 -0.476 0.000 0.846 431 R HN 0.505 nan 8.270 nan 0.000 0.431 432 N N 0.976 119.647 118.700 -0.048 0.000 2.289 432 N HA -0.135 4.605 4.740 -0.001 0.000 0.184 432 N C 0.872 176.384 175.510 0.004 0.000 1.016 432 N CA 1.204 54.244 53.050 -0.017 0.000 0.872 432 N CB -0.083 38.393 38.487 -0.018 0.000 0.973 432 N HN 0.444 nan 8.380 nan 0.000 0.433 433 E N 0.496 120.701 120.200 0.009 0.000 2.512 433 E HA 0.070 4.420 4.350 -0.001 0.000 0.195 433 E C -0.290 176.328 176.600 0.031 0.000 1.083 433 E CA -0.131 56.280 56.400 0.018 0.000 0.873 433 E CB -0.142 29.567 29.700 0.017 0.000 0.897 433 E HN 0.242 nan 8.360 nan 0.000 0.514 434 N N 1.409 120.136 118.700 0.046 0.000 2.747 434 N HA -0.175 4.565 4.740 -0.001 0.000 0.249 434 N C -0.689 174.864 175.510 0.072 0.000 1.107 434 N CA 0.734 53.821 53.050 0.062 0.000 0.707 434 N CB -0.703 37.809 38.487 0.041 0.000 1.054 434 N HN 0.253 nan 8.380 nan 0.000 0.555 435 R N 0.624 121.180 120.500 0.092 0.000 2.459 435 R HA 0.134 4.474 4.340 -0.001 0.000 0.281 435 R C 0.272 176.650 176.300 0.130 0.000 1.050 435 R CA -0.571 55.582 56.100 0.088 0.000 1.055 435 R CB 0.618 30.966 30.300 0.081 0.000 1.045 435 R HN -0.003 nan 8.270 nan 0.000 0.495 436 D N 2.883 123.315 120.400 0.053 0.000 2.545 436 D HA -0.054 4.586 4.640 -0.001 0.000 0.227 436 D C 0.851 177.127 176.300 -0.041 0.000 1.150 436 D CA -0.121 53.864 54.000 -0.025 0.000 1.046 436 D CB -0.017 40.745 40.800 -0.063 0.000 1.098 436 D HN 0.503 nan 8.370 nan 0.000 0.502 437 Y N 1.285 121.581 120.300 -0.005 0.000 2.403 437 Y HA -0.070 4.480 4.550 -0.001 0.000 0.291 437 Y C 1.744 177.655 175.900 0.017 0.000 1.143 437 Y CA 0.395 58.499 58.100 0.006 0.000 1.257 437 Y CB -0.493 37.987 38.460 0.033 0.000 0.984 437 Y HN 0.289 nan 8.280 nan 0.000 0.550 438 L N 0.150 121.055 121.223 -0.530 0.000 1.994 438 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 438 L C 2.198 179.004 176.870 -0.107 0.000 1.071 438 L CA 2.290 56.919 54.840 -0.351 0.000 0.745 438 L CB -0.542 41.147 42.059 -0.617 0.000 0.892 438 L HN 0.368 nan 8.230 nan 0.000 0.431 439 T N -1.074 113.388 114.554 -0.154 0.000 2.770 439 T HA -0.166 4.184 4.350 -0.001 0.000 0.263 439 T C 1.564 176.209 174.700 -0.091 0.000 1.039 439 T CA 1.179 63.219 62.100 -0.100 0.000 1.142 439 T CB -0.177 68.633 68.868 -0.097 0.000 0.868 439 T HN 0.361 nan 8.240 nan 0.000 0.435 440 E N 0.737 120.892 120.200 -0.075 0.000 2.482 440 E HA 0.070 4.419 4.350 -0.001 0.000 0.196 440 E C 2.348 178.887 176.600 -0.100 0.000 1.047 440 E CA 0.168 56.531 56.400 -0.062 0.000 0.869 440 E CB -0.286 29.402 29.700 -0.019 0.000 0.836 440 E HN 0.525 nan 8.360 nan 0.000 0.520 441 G N 2.805 111.503 108.800 -0.169 0.000 2.599 441 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.219 441 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.219 441 G C -0.821 173.845 174.900 -0.390 0.000 1.193 441 G CA 0.896 45.795 45.100 -0.336 0.000 0.778 441 G HN 0.269 nan 8.290 nan 0.000 0.589 442 P HA -0.088 nan 4.420 nan 0.000 0.216 442 P C 1.840 179.082 177.300 -0.097 0.000 1.150 442 P CA 1.350 64.328 63.100 -0.202 0.000 0.843 442 P CB 0.064 31.680 31.700 -0.140 0.000 0.787 443 E N -0.891 119.256 120.200 -0.087 0.000 2.107 443 E HA -0.059 4.291 4.350 -0.001 0.000 0.191 443 E C 2.096 178.678 176.600 -0.030 0.000 0.982 443 E CA 0.742 57.115 56.400 -0.045 0.000 0.809 443 E CB -0.593 29.084 29.700 -0.038 0.000 0.756 443 E HN 0.308 nan 8.360 nan 0.000 0.459 444 I N 0.873 121.424 120.570 -0.032 0.000 2.179 444 I HA -0.293 3.877 4.170 -0.001 0.000 0.242 444 I C 2.422 178.540 176.117 0.000 0.000 1.088 444 I CA 0.934 62.230 61.300 -0.006 0.000 1.357 444 I CB -0.274 37.734 38.000 0.013 0.000 1.051 444 I HN 0.054 nan 8.210 nan 0.000 0.409 445 L N 0.106 121.327 121.223 -0.004 0.000 2.017 445 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 445 L C 2.762 179.641 176.870 0.015 0.000 1.073 445 L CA 1.358 56.208 54.840 0.017 0.000 0.745 445 L CB -0.559 41.520 42.059 0.033 0.000 0.894 445 L HN 0.173 nan 8.230 nan 0.000 0.432 446 R N 0.149 120.652 120.500 0.004 0.000 2.096 446 R HA -0.229 4.111 4.340 -0.001 0.000 0.235 446 R C 2.236 178.538 176.300 0.004 0.000 1.127 446 R CA 1.563 57.666 56.100 0.005 0.000 0.968 446 R CB -0.041 30.257 30.300 -0.003 0.000 0.861 446 R HN 0.186 nan 8.270 nan 0.000 0.440 447 E N 0.015 120.216 120.200 0.001 0.000 2.047 447 E HA -0.089 4.261 4.350 -0.001 0.000 0.191 447 E C 1.690 178.292 176.600 0.004 0.000 0.987 447 E CA 1.659 58.060 56.400 0.001 0.000 0.799 447 E CB -0.225 29.475 29.700 -0.000 0.000 0.752 447 E HN 0.432 nan 8.360 nan 0.000 0.449 448 A N 0.575 123.399 122.820 0.006 0.000 1.969 448 A HA -0.022 4.298 4.320 -0.001 0.000 0.218 448 A C 2.372 179.961 177.584 0.008 0.000 1.169 448 A CA 1.789 53.830 52.037 0.007 0.000 0.635 448 A CB -0.840 18.166 19.000 0.009 0.000 0.810 448 A HN 0.347 nan 8.150 nan 0.000 0.445 449 A N 0.011 122.839 122.820 0.013 0.000 2.019 449 A HA -0.157 4.163 4.320 -0.001 0.000 0.219 449 A C 2.032 179.621 177.584 0.010 0.000 1.164 449 A CA 1.706 53.753 52.037 0.016 0.000 0.644 449 A CB -0.411 18.602 19.000 0.022 0.000 0.805 449 A HN 0.565 nan 8.150 nan 0.000 0.449 450 K N -0.791 119.612 120.400 0.006 0.000 2.152 450 K HA -0.108 4.212 4.320 -0.001 0.000 0.206 450 K C 1.645 178.247 176.600 0.002 0.000 1.048 450 K CA 1.784 58.073 56.287 0.002 0.000 0.933 450 K CB -0.248 32.253 32.500 0.001 0.000 0.721 450 K HN 0.529 nan 8.250 nan 0.000 0.447 451 T N -0.676 113.879 114.554 0.002 0.000 3.051 451 T HA 0.008 4.357 4.350 -0.001 0.000 0.255 451 T C 0.675 175.375 174.700 -0.000 0.000 1.085 451 T CA 0.265 62.365 62.100 -0.000 0.000 1.109 451 T CB 0.168 69.035 68.868 -0.001 0.000 0.921 451 T HN 0.171 nan 8.240 nan 0.000 0.488 452 C N 2.671 121.973 119.300 0.002 0.000 2.437 452 C HA 0.680 5.140 4.460 -0.001 0.000 0.307 452 C C 2.105 177.102 174.990 0.012 0.000 1.093 452 C CA -1.025 57.995 59.018 0.002 0.000 1.463 452 C CB -0.765 26.973 27.740 -0.003 0.000 1.926 452 C HN 0.618 nan 8.230 nan 0.000 0.420 453 G N 3.203 112.010 108.800 0.012 0.000 2.503 453 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.221 453 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.221 453 G C 1.714 176.643 174.900 0.050 0.000 1.131 453 G CA 1.267 46.380 45.100 0.021 0.000 0.756 453 G HN 1.035 nan 8.290 nan 0.000 0.572 454 A N 0.254 123.105 122.820 0.051 0.000 1.940 454 A HA 0.030 4.350 4.320 -0.001 0.000 0.219 454 A C 2.357 180.033 177.584 0.153 0.000 1.176 454 A CA 1.791 53.884 52.037 0.094 0.000 0.631 454 A CB -0.381 18.588 19.000 -0.050 0.000 0.814 454 A HN 0.506 nan 8.150 nan 0.000 0.446 455 L N -0.422 120.846 121.223 0.075 0.000 2.109 455 L HA -0.014 4.326 4.340 -0.001 0.000 0.207 455 L C 2.364 179.288 176.870 0.091 0.000 1.086 455 L CA 2.115 57.006 54.840 0.086 0.000 0.760 455 L CB -0.647 41.437 42.059 0.042 0.000 0.910 455 L HN 0.442 nan 8.230 nan 0.000 0.437 456 R N -1.018 119.517 120.500 0.058 0.000 2.080 456 R HA -0.179 4.160 4.340 -0.001 0.000 0.236 456 R C 2.011 178.319 176.300 0.014 0.000 1.137 456 R CA 2.267 58.386 56.100 0.032 0.000 0.943 456 R CB -0.521 29.788 30.300 0.015 0.000 0.846 456 R HN 0.423 nan 8.270 nan 0.000 0.431 457 T N 0.498 115.055 114.554 0.006 0.000 2.788 457 T HA -0.128 4.222 4.350 -0.001 0.000 0.268 457 T C 1.769 176.375 174.700 -0.157 0.000 1.044 457 T CA 1.322 63.366 62.100 -0.094 0.000 1.139 457 T CB -0.254 68.544 68.868 -0.116 0.000 0.867 457 T HN 0.465 nan 8.240 nan 0.000 0.454 458 A N 1.132 123.966 122.820 0.024 0.000 1.898 458 A HA 0.073 4.393 4.320 -0.001 0.000 0.216 458 A C 2.298 179.971 177.584 0.149 0.000 1.181 458 A CA 1.021 53.120 52.037 0.103 0.000 0.620 458 A CB -0.733 18.504 19.000 0.395 0.000 0.819 458 A HN 0.466 nan 8.150 nan 0.000 0.442 459 L N -0.530 120.773 121.223 0.134 0.000 2.056 459 L HA -0.173 4.167 4.340 -0.001 0.000 0.207 459 L C 2.125 179.033 176.870 0.063 0.000 1.078 459 L CA 1.393 56.321 54.840 0.145 0.000 0.749 459 L CB -0.668 41.455 42.059 0.107 0.000 0.901 459 L HN 0.331 nan 8.230 nan 0.000 0.433 460 D N 0.155 120.542 120.400 -0.021 0.000 2.097 460 D HA -0.187 4.452 4.640 -0.001 0.000 0.195 460 D C 2.312 178.529 176.300 -0.138 0.000 0.989 460 D CA 1.053 55.012 54.000 -0.068 0.000 0.827 460 D CB -0.139 40.605 40.800 -0.092 0.000 0.966 460 D HN 0.221 nan 8.370 nan 0.000 0.456 461 L N -0.211 120.841 121.223 -0.284 0.000 1.989 461 L HA -0.171 4.169 4.340 -0.001 0.000 0.211 461 L C 1.523 178.132 176.870 -0.435 0.000 1.071 461 L CA 1.303 55.834 54.840 -0.516 0.000 0.749 461 L CB -0.099 41.338 42.059 -1.036 0.000 0.890 461 L HN 0.219 nan 8.230 nan 0.000 0.431 462 W N -0.153 121.065 121.300 -0.135 0.000 3.223 462 W HA 0.105 4.765 4.660 -0.001 0.000 0.389 462 W C 1.880 178.266 176.519 -0.222 0.000 1.118 462 W CA -0.467 56.703 57.345 -0.291 0.000 1.902 462 W CB -0.355 28.751 29.460 -0.589 0.000 1.094 462 W HN 0.264 nan 8.180 nan 0.000 0.666 463 K N 1.249 121.702 120.400 0.088 0.000 2.052 463 K HA -0.219 4.100 4.320 -0.001 0.000 0.215 463 K C 0.759 177.428 176.600 0.115 0.000 1.053 463 K CA 2.172 58.529 56.287 0.117 0.000 0.934 463 K CB 0.004 32.535 32.500 0.051 0.000 0.717 463 K HN -0.064 nan 8.250 nan 0.000 0.450 464 D N 0.335 120.768 120.400 0.055 0.000 2.340 464 D HA 0.043 4.683 4.640 -0.001 0.000 0.217 464 D C -0.093 176.211 176.300 0.006 0.000 1.081 464 D CA 0.090 54.109 54.000 0.032 0.000 0.842 464 D CB 0.306 41.107 40.800 0.001 0.000 0.934 464 D HN 0.117 nan 8.370 nan 0.000 0.511 465 I N 1.376 121.956 120.570 0.018 0.000 2.337 465 I HA 0.157 4.327 4.170 -0.001 0.000 0.291 465 I C 0.761 176.870 176.117 -0.014 0.000 1.046 465 I CA 0.316 61.571 61.300 -0.076 0.000 1.324 465 I CB 0.722 38.665 38.000 -0.095 0.000 1.409 465 I HN -0.276 nan 8.210 nan 0.000 0.494 466 T N 6.369 120.778 114.554 -0.242 0.000 2.896 466 T HA 0.641 4.990 4.350 -0.001 0.000 0.297 466 T C -0.978 173.448 174.700 -0.456 0.000 1.108 466 T CA -0.265 61.736 62.100 -0.165 0.000 1.004 466 T CB 0.985 69.817 68.868 -0.060 0.000 1.159 466 T HN 0.206 nan 8.240 nan 0.000 0.499 467 F N 2.714 122.696 119.950 0.052 0.000 2.523 467 F HA 0.418 4.945 4.527 -0.000 0.000 0.322 467 F C 0.275 176.060 175.800 -0.026 0.000 1.361 467 F CA -0.961 57.086 58.000 0.078 0.000 1.151 467 F CB 0.239 39.349 39.000 0.183 0.000 1.391 467 F HN 0.345 nan 8.300 nan 0.000 0.566 468 N N 1.802 120.404 118.700 -0.163 0.000 2.421 468 N HA 0.208 4.948 4.740 -0.001 0.000 0.260 468 N C -1.260 174.009 175.510 -0.401 0.000 1.173 468 N CA 0.206 53.142 53.050 -0.189 0.000 0.960 468 N CB 0.064 38.443 38.487 -0.179 0.000 1.273 468 N HN 0.269 nan 8.380 nan 0.000 0.497 469 Y N -0.705 119.637 120.300 0.070 0.000 2.553 469 Y HA 0.382 4.931 4.550 -0.001 0.000 0.347 469 Y C 0.494 176.414 175.900 0.034 0.000 1.019 469 Y CA -1.083 57.049 58.100 0.053 0.000 1.032 469 Y CB 1.338 39.836 38.460 0.064 0.000 1.284 469 Y HN 0.097 nan 8.280 nan 0.000 0.466 470 T N 1.768 116.442 114.554 0.200 0.000 2.834 470 T HA 0.177 4.527 4.350 -0.001 0.000 0.298 470 T C 0.005 174.763 174.700 0.097 0.000 0.966 470 T CA -0.293 61.874 62.100 0.112 0.000 1.141 470 T CB 0.136 69.057 68.868 0.087 0.000 0.905 470 T HN 0.531 nan 8.240 nan 0.000 0.535 471 S N 2.550 118.289 115.700 0.066 0.000 2.564 471 S HA 0.139 4.608 4.470 -0.001 0.000 0.278 471 S C 1.832 176.459 174.600 0.045 0.000 1.333 471 S CA -0.691 57.538 58.200 0.048 0.000 1.048 471 S CB 0.974 64.191 63.200 0.028 0.000 0.900 471 S HN 0.905 nan 8.310 nan 0.000 0.505 472 T N -0.784 113.795 114.554 0.042 0.000 2.901 472 T HA 0.003 4.353 4.350 -0.001 0.000 0.252 472 T C 0.456 175.192 174.700 0.060 0.000 1.035 472 T CA 0.419 62.546 62.100 0.045 0.000 1.142 472 T CB -0.314 68.576 68.868 0.036 0.000 0.869 472 T HN 0.514 nan 8.240 nan 0.000 0.442 473 D N 2.229 122.671 120.400 0.070 0.000 2.441 473 D HA 0.353 4.992 4.640 -0.001 0.000 0.221 473 D C -0.757 175.589 176.300 0.076 0.000 1.156 473 D CA 0.013 54.072 54.000 0.097 0.000 0.896 473 D CB 0.333 41.216 40.800 0.138 0.000 1.028 473 D HN 0.212 nan 8.370 nan 0.000 0.509 474 T N 1.380 115.978 114.554 0.074 0.000 2.942 474 T HA 0.375 4.725 4.350 -0.001 0.000 0.289 474 T C -0.171 174.576 174.700 0.078 0.000 1.044 474 T CA -0.717 61.416 62.100 0.054 0.000 1.023 474 T CB 1.566 70.459 68.868 0.043 0.000 1.123 474 T HN 0.219 nan 8.240 nan 0.000 0.512 475 S N 0.045 115.785 115.700 0.066 0.000 2.585 475 S HA 0.097 4.567 4.470 -0.001 0.000 0.273 475 S C 0.442 175.107 174.600 0.109 0.000 1.339 475 S CA -0.362 57.904 58.200 0.110 0.000 1.028 475 S CB 0.108 63.361 63.200 0.089 0.000 0.906 475 S HN 0.641 nan 8.310 nan 0.000 0.528 476 D N 1.982 122.476 120.400 0.158 0.000 2.369 476 D HA 0.111 4.751 4.640 -0.001 0.000 0.211 476 D C -0.672 175.444 176.300 -0.306 0.000 1.077 476 D CA 0.513 54.471 54.000 -0.070 0.000 0.842 476 D CB 0.202 40.946 40.800 -0.093 0.000 0.947 476 D HN 0.476 nan 8.370 nan 0.000 0.509 477 F N 1.381 121.363 119.950 0.053 0.000 2.542 477 F HA 0.165 4.691 4.527 -0.001 0.000 0.323 477 F C 0.199 176.004 175.800 0.008 0.000 1.411 477 F CA -0.799 57.220 58.000 0.031 0.000 1.124 477 F CB 0.693 39.697 39.000 0.007 0.000 1.331 477 F HN -0.303 nan 8.300 nan 0.000 0.560 478 V N 0.000 119.978 119.914 0.107 0.000 2.409 478 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 478 V CA 0.000 62.343 62.300 0.071 0.000 1.235 478 V CB 0.000 31.853 31.823 0.050 0.000 1.184 478 V HN 0.000 nan 8.190 nan 0.000 0.556