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 2pyj_1_B DATA FIRST_RESID 3 DATA SEQUENCE HMPRKMYSCA FETTTKVEDC RVWAYGYMNI EDHSEYKIGN SLDEFMAWVL DATA SEQUENCE KVQADLYFHN LKFAGAFIIN WLERNGFKWS ADGLPNTYNT IISRMGQWYM DATA SEQUENCE IDICLGYKGK RKIHTVIYDS LKKLPFPVKK IAKDFKLTVL KGDIDYHKER DATA SEQUENCE PVGYKITPEE YAYIKNDIQI IAEALLIQFK QGLDRMTAGS DSLKGFKDII DATA SEQUENCE TTKKFKKVFP TLSLGLDKEV RYAYRGGFTW LNDRFKEKEI GEGMVFDVNS DATA SEQUENCE LYPAQMYSRL LPYGEPIVFE GKYVWDEDYP LHIQHIRCEF ELKEGYIPTI DATA SEQUENCE QIKRSRFYKG NEYLKSSGGE IADLWLSNVD LELMKEHYDL YNVEYISGLK DATA SEQUENCE FKATTGLFKD FIDKWTYIKT TSEGAIKQLA KLMLNSLYGK FASNPDVTGK DATA SEQUENCE VPYLKENGAL GFRLGEEETK DPVYTPMGVF ITAWARYTTI TAAQACYDRI DATA SEQUENCE IYCDTDSIHL TGTEIPDVIK DIVDPKKLGY WAHESTFKRA KYLRQKTYIQ DATA SEQUENCE DIYMKEVXGK LVEGSPDDYT DIKFSVKCAG MTDKIKKEVT FENFKVGFSR DATA SEQUENCE KMKPKPVQVP GGVVLVDDTF TIK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.334 175.328 0.010 0.000 0.993 3 H CA 0.000 56.054 56.048 0.011 0.000 1.023 3 H CB 0.000 29.770 29.762 0.013 0.000 1.292 4 M N 1.961 121.680 119.600 0.198 0.000 2.219 4 M HA 0.324 4.804 4.480 -0.001 0.000 0.353 4 M C -2.264 174.156 176.300 0.200 0.000 1.304 4 M CA -1.417 53.957 55.300 0.124 0.000 1.115 4 M CB 0.407 33.064 32.600 0.095 0.000 1.664 4 M HN 0.571 nan 8.290 nan 0.000 0.459 5 P HA 0.164 nan 4.420 nan 0.000 0.271 5 P C -1.192 176.153 177.300 0.075 0.000 1.218 5 P CA -0.005 63.144 63.100 0.082 0.000 0.780 5 P CB 0.439 32.146 31.700 0.012 0.000 0.901 6 R N 1.917 122.457 120.500 0.068 0.000 2.491 6 R HA 0.190 4.529 4.340 -0.001 0.000 0.283 6 R C 0.521 176.844 176.300 0.039 0.000 1.072 6 R CA -0.180 55.948 56.100 0.046 0.000 1.048 6 R CB 0.446 30.768 30.300 0.036 0.000 0.983 6 R HN 0.441 nan 8.270 nan 0.000 0.450 7 K N 2.806 123.240 120.400 0.057 0.000 2.138 7 K HA 0.258 4.577 4.320 -0.001 0.000 0.251 7 K C 0.149 176.808 176.600 0.100 0.000 1.015 7 K CA 0.047 56.370 56.287 0.059 0.000 0.917 7 K CB 0.711 33.287 32.500 0.127 0.000 1.021 7 K HN 0.502 nan 8.250 nan 0.000 0.485 8 M N 0.602 120.213 119.600 0.019 0.000 2.324 8 M HA 0.395 4.875 4.480 -0.001 0.000 0.288 8 M C -1.824 174.505 176.300 0.048 0.000 1.097 8 M CA -0.877 54.536 55.300 0.188 0.000 0.928 8 M CB 1.363 34.122 32.600 0.265 0.000 1.648 8 M HN 0.398 nan 8.290 nan 0.000 0.460 9 Y N 0.115 120.631 120.300 0.359 0.000 2.477 9 Y HA 0.575 5.125 4.550 -0.000 0.000 0.347 9 Y C 0.017 176.107 175.900 0.316 0.000 0.981 9 Y CA -0.634 57.672 58.100 0.344 0.000 1.033 9 Y CB 2.480 41.193 38.460 0.421 0.000 1.245 9 Y HN 0.817 nan 8.280 nan 0.000 0.455 10 S N 2.178 118.082 115.700 0.341 0.000 2.457 10 S HA 0.698 5.168 4.470 -0.001 0.000 0.289 10 S C -0.886 173.738 174.600 0.040 0.000 1.163 10 S CA -0.296 57.992 58.200 0.148 0.000 1.078 10 S CB -0.324 62.891 63.200 0.024 0.000 0.987 10 S HN 0.694 nan 8.310 nan 0.000 0.482 11 C N 3.451 122.606 119.300 -0.243 0.000 2.779 11 C HA 1.031 5.491 4.460 -0.001 0.000 0.314 11 C C 0.181 174.710 174.990 -0.769 0.000 1.231 11 C CA -0.634 58.032 59.018 -0.586 0.000 1.652 11 C CB 0.872 27.967 27.740 -1.074 0.000 2.198 11 C HN 1.059 nan 8.230 nan 0.000 0.483 12 A N 0.766 123.243 122.820 -0.573 0.000 2.594 12 A HA 0.874 5.194 4.320 -0.001 0.000 0.295 12 A C -1.456 176.025 177.584 -0.172 0.000 1.071 12 A CA -0.364 51.519 52.037 -0.258 0.000 0.685 12 A CB 0.826 19.735 19.000 -0.152 0.000 1.285 12 A HN 0.741 nan 8.150 nan 0.000 0.405 13 F N 1.040 121.004 119.950 0.024 0.000 2.508 13 F HA 0.524 5.051 4.527 -0.000 0.000 0.325 13 F C 0.295 175.888 175.800 -0.345 0.000 1.090 13 F CA -0.825 57.031 58.000 -0.240 0.000 0.945 13 F CB 1.968 40.757 39.000 -0.351 0.000 1.156 13 F HN 0.455 nan 8.300 nan 0.000 0.463 14 E N 1.582 121.548 120.200 -0.391 0.000 2.191 14 E HA 0.478 4.828 4.350 -0.001 0.000 0.278 14 E C -0.809 175.319 176.600 -0.786 0.000 0.972 14 E CA -0.405 55.587 56.400 -0.679 0.000 0.804 14 E CB 2.107 30.956 29.700 -1.418 0.000 1.110 14 E HN 0.486 nan 8.360 nan 0.000 0.394 15 T N 1.032 115.453 114.554 -0.222 0.000 2.903 15 T HA 0.349 4.699 4.350 -0.001 0.000 0.299 15 T C -0.359 174.570 174.700 0.382 0.000 1.093 15 T CA -0.614 61.472 62.100 -0.023 0.000 1.002 15 T CB 1.624 70.411 68.868 -0.134 0.000 1.127 15 T HN 0.251 nan 8.240 nan 0.000 0.488 16 T N 1.933 116.686 114.554 0.332 0.000 2.918 16 T HA 0.225 4.574 4.350 -0.001 0.000 0.302 16 T C 1.703 176.505 174.700 0.170 0.000 1.045 16 T CA -0.144 62.102 62.100 0.243 0.000 1.114 16 T CB 0.846 69.818 68.868 0.173 0.000 0.965 16 T HN 0.832 nan 8.240 nan 0.000 0.540 17 T N -0.573 114.048 114.554 0.112 0.000 3.044 17 T HA 0.202 4.552 4.350 -0.001 0.000 0.255 17 T C 0.632 175.344 174.700 0.020 0.000 1.073 17 T CA 0.128 62.253 62.100 0.041 0.000 1.125 17 T CB 0.140 69.016 68.868 0.013 0.000 0.908 17 T HN 0.197 nan 8.240 nan 0.000 0.480 18 K N 0.772 121.190 120.400 0.031 0.000 2.087 18 K HA 0.556 4.876 4.320 -0.001 0.000 0.255 18 K C 0.922 177.542 176.600 0.034 0.000 0.988 18 K CA -0.378 55.919 56.287 0.017 0.000 0.915 18 K CB 1.505 34.009 32.500 0.007 0.000 1.043 18 K HN -0.095 nan 8.250 nan 0.000 0.457 19 V N 1.929 121.856 119.914 0.022 0.000 2.358 19 V HA -0.160 3.959 4.120 -0.001 0.000 0.246 19 V C 1.609 177.720 176.094 0.029 0.000 1.047 19 V CA 2.147 64.462 62.300 0.025 0.000 1.035 19 V CB -0.260 31.571 31.823 0.014 0.000 0.658 19 V HN 0.912 nan 8.190 nan 0.000 0.452 20 E N -0.299 119.916 120.200 0.026 0.000 2.481 20 E HA -0.084 4.266 4.350 -0.001 0.000 0.195 20 E C 0.165 176.787 176.600 0.037 0.000 1.047 20 E CA 0.920 57.336 56.400 0.026 0.000 0.867 20 E CB 0.011 29.722 29.700 0.019 0.000 0.858 20 E HN 0.653 nan 8.360 nan 0.000 0.513 21 D N 0.562 120.991 120.400 0.049 0.000 3.060 21 D HA 0.066 4.706 4.640 -0.001 0.000 0.326 21 D C -1.616 174.743 176.300 0.098 0.000 1.253 21 D CA -0.573 53.465 54.000 0.064 0.000 0.737 21 D CB -0.036 40.793 40.800 0.049 0.000 1.260 21 D HN 0.123 nan 8.370 nan 0.000 0.542 22 C N 3.564 122.935 119.300 0.118 0.000 2.349 22 C HA 0.800 5.260 4.460 -0.001 0.000 0.348 22 C C 0.014 175.186 174.990 0.304 0.000 1.223 22 C CA -0.221 58.913 59.018 0.193 0.000 1.746 22 C CB -1.451 26.373 27.740 0.140 0.000 2.360 22 C HN 0.579 nan 8.230 nan 0.000 0.533 23 R N 3.885 124.585 120.500 0.333 0.000 2.692 23 R HA 0.638 4.978 4.340 -0.001 0.000 0.269 23 R C -1.968 174.338 176.300 0.010 0.000 1.030 23 R CA -0.880 55.387 56.100 0.279 0.000 0.882 23 R CB 0.771 31.180 30.300 0.182 0.000 1.250 23 R HN 0.298 nan 8.270 nan 0.000 0.465 24 V N 2.888 122.642 119.914 -0.266 0.000 2.508 24 V HA 0.102 4.221 4.120 -0.001 0.000 0.281 24 V C 0.601 176.626 176.094 -0.114 0.000 1.041 24 V CA -0.063 61.952 62.300 -0.475 0.000 1.016 24 V CB 0.571 31.903 31.823 -0.818 0.000 0.984 24 V HN 0.896 nan 8.190 nan 0.000 0.478 25 W N 3.578 124.803 121.300 -0.125 0.000 2.975 25 W HA 0.700 5.360 4.660 -0.000 0.000 0.316 25 W C -0.017 176.516 176.519 0.024 0.000 1.131 25 W CA 0.304 57.639 57.345 -0.017 0.000 1.624 25 W CB 0.262 29.713 29.460 -0.015 0.000 1.038 25 W HN 0.583 nan 8.180 nan 0.000 0.571 26 A N 1.460 123.965 122.820 -0.525 0.000 2.549 26 A HA 0.670 4.990 4.320 -0.001 0.000 0.297 26 A C -1.926 175.491 177.584 -0.278 0.000 1.061 26 A CA -0.715 51.061 52.037 -0.435 0.000 0.690 26 A CB 1.033 19.592 19.000 -0.735 0.000 1.287 26 A HN 0.370 nan 8.150 nan 0.000 0.402 27 Y N -0.434 119.755 120.300 -0.185 0.000 2.605 27 Y HA 0.897 5.447 4.550 -0.001 0.000 0.343 27 Y C 0.015 175.814 175.900 -0.169 0.000 1.036 27 Y CA -0.768 57.277 58.100 -0.090 0.000 1.065 27 Y CB 1.633 40.070 38.460 -0.039 0.000 1.288 27 Y HN 1.135 nan 8.280 nan 0.000 0.481 28 G N 1.253 110.041 108.800 -0.021 0.000 2.719 28 G HA2 0.527 4.487 3.960 -0.001 0.000 0.298 28 G HA3 0.527 4.487 3.960 -0.001 0.000 0.298 28 G C -2.439 172.483 174.900 0.038 0.000 1.411 28 G CA -0.959 44.063 45.100 -0.130 0.000 0.991 28 G HN 1.022 nan 8.290 nan 0.000 0.509 29 Y N -0.433 119.865 120.300 -0.004 0.000 2.524 29 Y HA 0.865 5.414 4.550 -0.001 0.000 0.347 29 Y C -0.739 175.205 175.900 0.074 0.000 1.005 29 Y CA -2.089 55.992 58.100 -0.032 0.000 1.025 29 Y CB 2.282 40.551 38.460 -0.319 0.000 1.275 29 Y HN 0.655 nan 8.280 nan 0.000 0.460 30 M N 4.019 123.874 119.600 0.424 0.000 2.324 30 M HA 0.376 4.855 4.480 -0.001 0.000 0.288 30 M C -1.685 174.887 176.300 0.454 0.000 1.097 30 M CA -0.708 54.827 55.300 0.392 0.000 0.928 30 M CB 1.786 34.463 32.600 0.129 0.000 1.648 30 M HN 0.912 nan 8.290 nan 0.000 0.460 31 N N 4.222 123.131 118.700 0.349 0.000 2.452 31 N HA 0.106 4.846 4.740 -0.001 0.000 0.266 31 N C 0.678 176.230 175.510 0.070 0.000 1.209 31 N CA 0.401 53.373 53.050 -0.130 0.000 0.929 31 N CB 0.472 38.888 38.487 -0.118 0.000 1.063 31 N HN 0.828 nan 8.380 nan 0.000 0.472 32 I N 2.629 123.220 120.570 0.034 0.000 2.454 32 I HA -0.216 3.953 4.170 -0.001 0.000 0.254 32 I C 1.370 177.577 176.117 0.150 0.000 1.156 32 I CA 1.193 62.592 61.300 0.166 0.000 1.433 32 I CB 0.033 38.141 38.000 0.179 0.000 1.082 32 I HN 0.610 nan 8.210 nan 0.000 0.432 33 E N -0.584 119.628 120.200 0.019 0.000 2.476 33 E HA -0.012 4.337 4.350 -0.001 0.000 0.199 33 E C -0.127 176.399 176.600 -0.123 0.000 1.021 33 E CA 0.075 56.444 56.400 -0.052 0.000 0.907 33 E CB 0.467 30.153 29.700 -0.024 0.000 0.974 33 E HN 0.160 nan 8.360 nan 0.000 0.489 34 D N -0.387 119.967 120.400 -0.077 0.000 2.328 34 D HA 0.091 4.731 4.640 -0.001 0.000 0.243 34 D C -0.122 176.237 176.300 0.097 0.000 1.324 34 D CA -0.323 53.651 54.000 -0.042 0.000 0.966 34 D CB 0.081 40.894 40.800 0.021 0.000 1.324 34 D HN 0.064 nan 8.370 nan 0.000 0.549 35 H N 0.519 119.624 119.070 0.058 0.000 2.546 35 H HA -0.028 4.527 4.556 -0.000 0.000 0.277 35 H C 1.919 177.331 175.328 0.140 0.000 1.004 35 H CA 0.943 57.026 56.048 0.058 0.000 1.231 35 H CB 0.597 30.356 29.762 -0.004 0.000 1.382 35 H HN 0.313 nan 8.280 nan 0.000 0.580 36 S N 0.347 116.203 115.700 0.260 0.000 2.489 36 S HA -0.106 4.363 4.470 -0.001 0.000 0.228 36 S C 0.944 175.732 174.600 0.313 0.000 0.995 36 S CA 0.018 58.399 58.200 0.302 0.000 0.934 36 S CB 0.154 63.455 63.200 0.167 0.000 0.771 36 S HN 0.395 nan 8.310 nan 0.000 0.522 37 E N 0.992 121.356 120.200 0.274 0.000 1.996 37 E HA 0.367 4.716 4.350 -0.001 0.000 0.280 37 E C -1.195 175.612 176.600 0.344 0.000 1.092 37 E CA -0.716 55.830 56.400 0.243 0.000 0.862 37 E CB 0.245 30.107 29.700 0.270 0.000 1.066 37 E HN 0.650 nan 8.360 nan 0.000 0.396 38 Y N 1.420 121.744 120.300 0.040 0.000 2.638 38 Y HA 0.600 5.149 4.550 -0.001 0.000 0.335 38 Y C -1.591 174.070 175.900 -0.398 0.000 1.155 38 Y CA -1.396 56.604 58.100 -0.167 0.000 1.046 38 Y CB 1.366 39.745 38.460 -0.134 0.000 1.303 38 Y HN 0.156 nan 8.280 nan 0.000 0.460 39 K N 2.592 122.569 120.400 -0.704 0.000 2.550 39 K HA 0.626 4.945 4.320 -0.001 0.000 0.252 39 K C -2.246 174.013 176.600 -0.569 0.000 0.943 39 K CA -0.561 55.334 56.287 -0.654 0.000 0.806 39 K CB 1.986 34.041 32.500 -0.743 0.000 1.289 39 K HN 0.870 nan 8.250 nan 0.000 0.435 40 I N 2.772 123.077 120.570 -0.443 0.000 2.406 40 I HA 0.514 4.683 4.170 -0.001 0.000 0.290 40 I C 0.282 176.026 176.117 -0.623 0.000 0.999 40 I CA -0.625 60.282 61.300 -0.655 0.000 1.124 40 I CB 2.062 39.587 38.000 -0.792 0.000 1.289 40 I HN 0.751 nan 8.210 nan 0.000 0.441 41 G N 3.164 111.238 108.800 -1.209 0.000 2.766 41 G HA2 0.295 4.255 3.960 -0.001 0.000 0.288 41 G HA3 0.295 4.255 3.960 -0.001 0.000 0.288 41 G C -0.440 174.227 174.900 -0.390 0.000 1.408 41 G CA -0.523 44.185 45.100 -0.653 0.000 0.852 41 G HN 0.611 nan 8.290 nan 0.000 0.487 42 N N -1.480 117.225 118.700 0.009 0.000 2.234 42 N HA 0.167 4.907 4.740 -0.001 0.000 0.227 42 N C -0.160 175.471 175.510 0.201 0.000 1.151 42 N CA -0.161 52.962 53.050 0.123 0.000 0.865 42 N CB 1.241 39.825 38.487 0.162 0.000 1.066 42 N HN 0.333 nan 8.380 nan 0.000 0.515 43 S N 0.517 116.407 115.700 0.316 0.000 2.659 43 S HA 0.345 4.814 4.470 -0.001 0.000 0.312 43 S C 0.504 175.210 174.600 0.176 0.000 1.114 43 S CA -0.755 57.586 58.200 0.233 0.000 1.063 43 S CB 0.683 64.009 63.200 0.210 0.000 0.996 43 S HN 0.132 nan 8.310 nan 0.000 0.478 44 L N 4.740 125.981 121.223 0.031 0.000 2.046 44 L HA 0.045 4.384 4.340 -0.001 0.000 0.208 44 L C 1.662 178.445 176.870 -0.145 0.000 1.077 44 L CA 2.154 56.919 54.840 -0.125 0.000 0.747 44 L CB -0.676 41.275 42.059 -0.180 0.000 0.896 44 L HN 0.689 nan 8.230 nan 0.000 0.432 45 D N -0.306 120.109 120.400 0.025 0.000 2.116 45 D HA -0.263 4.377 4.640 -0.001 0.000 0.193 45 D C 2.077 178.376 176.300 -0.001 0.000 0.998 45 D CA 1.636 55.706 54.000 0.116 0.000 0.836 45 D CB -0.027 40.942 40.800 0.281 0.000 0.951 45 D HN 0.582 nan 8.370 nan 0.000 0.449 46 E N -0.802 119.422 120.200 0.040 0.000 2.072 46 E HA -0.172 4.178 4.350 -0.001 0.000 0.191 46 E C 2.026 178.562 176.600 -0.106 0.000 0.985 46 E CA 0.443 56.869 56.400 0.043 0.000 0.801 46 E CB -0.173 29.633 29.700 0.177 0.000 0.750 46 E HN 0.203 nan 8.360 nan 0.000 0.452 47 F N 0.878 120.523 119.950 -0.508 0.000 2.075 47 F HA -0.217 4.310 4.527 -0.001 0.000 0.297 47 F C 2.133 177.770 175.800 -0.271 0.000 1.113 47 F CA 1.438 59.056 58.000 -0.637 0.000 1.218 47 F CB -0.109 38.443 39.000 -0.746 0.000 0.984 47 F HN 0.065 nan 8.300 nan 0.000 0.472 48 M N 0.254 119.575 119.600 -0.465 0.000 2.229 48 M HA -0.064 4.416 4.480 -0.001 0.000 0.264 48 M C 2.478 178.399 176.300 -0.630 0.000 1.063 48 M CA 1.365 56.161 55.300 -0.840 0.000 1.114 48 M CB -1.953 29.493 32.600 -1.924 0.000 1.387 48 M HN 0.333 nan 8.290 nan 0.000 0.420 49 A N -0.825 121.794 122.820 -0.335 0.000 1.902 49 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 49 A C 2.051 179.558 177.584 -0.129 0.000 1.181 49 A CA 1.560 53.537 52.037 -0.100 0.000 0.623 49 A CB -1.239 17.778 19.000 0.028 0.000 0.818 49 A HN 0.686 nan 8.150 nan 0.000 0.443 50 W N 0.628 121.705 121.300 -0.373 0.000 2.358 50 W HA -0.156 4.503 4.660 -0.001 0.000 0.303 50 W C 1.877 178.068 176.519 -0.546 0.000 1.208 50 W CA 2.043 59.124 57.345 -0.440 0.000 1.274 50 W CB -0.438 28.715 29.460 -0.511 0.000 1.138 50 W HN 0.087 nan 8.180 nan 0.000 0.515 51 V N 1.147 120.608 119.914 -0.755 0.000 2.324 51 V HA -0.334 3.786 4.120 -0.001 0.000 0.250 51 V C 2.282 178.006 176.094 -0.616 0.000 1.060 51 V CA 1.857 63.638 62.300 -0.866 0.000 1.042 51 V CB -1.054 30.382 31.823 -0.646 0.000 0.650 51 V HN 0.160 nan 8.190 nan 0.000 0.450 52 L N -0.437 120.541 121.223 -0.408 0.000 2.201 52 L HA -0.084 4.256 4.340 -0.001 0.000 0.212 52 L C 2.252 178.992 176.870 -0.218 0.000 1.105 52 L CA 1.757 56.473 54.840 -0.206 0.000 0.775 52 L CB -0.832 41.219 42.059 -0.013 0.000 0.913 52 L HN 0.320 nan 8.230 nan 0.000 0.440 53 K N -0.607 119.598 120.400 -0.326 0.000 2.202 53 K HA -0.021 4.299 4.320 -0.001 0.000 0.201 53 K C 1.915 178.289 176.600 -0.376 0.000 1.051 53 K CA 0.951 57.074 56.287 -0.273 0.000 0.977 53 K CB 0.320 32.701 32.500 -0.198 0.000 0.792 53 K HN 0.208 nan 8.250 nan 0.000 0.469 54 V N 1.131 120.626 119.914 -0.700 0.000 2.515 54 V HA -0.200 3.920 4.120 -0.001 0.000 0.250 54 V C 0.831 176.687 176.094 -0.396 0.000 1.058 54 V CA 1.393 63.283 62.300 -0.683 0.000 1.064 54 V CB -1.438 29.637 31.823 -1.247 0.000 0.675 54 V HN 0.641 nan 8.190 nan 0.000 0.461 55 Q N -0.239 119.334 119.800 -0.377 0.000 2.431 55 Q HA -0.192 4.148 4.340 -0.001 0.000 0.344 55 Q C -0.111 175.764 176.000 -0.209 0.000 1.384 55 Q CA 0.625 56.281 55.803 -0.244 0.000 0.984 55 Q CB -2.270 26.386 28.738 -0.138 0.000 1.204 55 Q HN 1.168 nan 8.270 nan 0.000 0.392 56 A N 0.593 123.260 122.820 -0.256 0.000 2.483 56 A HA 0.726 5.046 4.320 -0.001 0.000 0.286 56 A C -1.139 176.378 177.584 -0.112 0.000 1.207 56 A CA -0.689 51.282 52.037 -0.110 0.000 0.764 56 A CB 1.237 20.270 19.000 0.055 0.000 1.341 56 A HN 0.356 nan 8.150 nan 0.000 0.428 57 D N 0.678 121.103 120.400 0.041 0.000 2.280 57 D HA 0.542 5.182 4.640 -0.001 0.000 0.243 57 D C -1.024 175.373 176.300 0.162 0.000 1.129 57 D CA 0.245 54.288 54.000 0.072 0.000 0.848 57 D CB 1.224 42.151 40.800 0.211 0.000 1.107 57 D HN 0.153 nan 8.370 nan 0.000 0.471 58 L N 2.608 123.846 121.223 0.025 0.000 2.346 58 L HA 0.419 4.759 4.340 -0.001 0.000 0.274 58 L C -0.813 176.085 176.870 0.048 0.000 1.007 58 L CA -0.877 54.057 54.840 0.157 0.000 0.818 58 L CB 0.982 43.131 42.059 0.151 0.000 1.284 58 L HN 0.285 nan 8.230 nan 0.000 0.424 59 Y N 2.238 122.667 120.300 0.215 0.000 2.350 59 Y HA 0.576 5.126 4.550 -0.001 0.000 0.338 59 Y C -0.571 175.341 175.900 0.021 0.000 0.961 59 Y CA -0.392 57.841 58.100 0.220 0.000 1.100 59 Y CB 1.660 40.252 38.460 0.221 0.000 1.179 59 Y HN 0.317 nan 8.280 nan 0.000 0.454 60 F N 1.801 121.884 119.950 0.222 0.000 2.480 60 F HA 0.297 4.824 4.527 -0.000 0.000 0.329 60 F C 0.270 176.163 175.800 0.155 0.000 1.091 60 F CA -0.783 57.279 58.000 0.102 0.000 0.972 60 F CB 1.167 40.147 39.000 -0.034 0.000 1.150 60 F HN 0.467 nan 8.300 nan 0.000 0.467 61 H N 4.523 123.709 119.070 0.194 0.000 2.761 61 H HA 0.120 4.676 4.556 -0.001 0.000 0.284 61 H C -0.316 175.092 175.328 0.133 0.000 1.105 61 H CA 0.072 56.197 56.048 0.128 0.000 1.352 61 H CB 0.241 30.037 29.762 0.057 0.000 1.423 61 H HN 0.711 nan 8.280 nan 0.000 0.464 62 N N 4.295 122.933 118.700 -0.105 0.000 2.792 62 N HA -0.195 4.544 4.740 -0.001 0.000 0.258 62 N C 0.711 176.202 175.510 -0.032 0.000 1.118 62 N CA 0.244 53.258 53.050 -0.059 0.000 0.672 62 N CB -1.175 37.353 38.487 0.069 0.000 0.913 62 N HN 0.609 nan 8.380 nan 0.000 0.562 63 L N 1.995 123.184 121.223 -0.057 0.000 2.079 63 L HA -0.074 4.266 4.340 -0.001 0.000 0.210 63 L C 2.305 178.861 176.870 -0.523 0.000 1.081 63 L CA 2.743 57.506 54.840 -0.130 0.000 0.752 63 L CB -0.457 41.632 42.059 0.050 0.000 0.896 63 L HN 0.547 nan 8.230 nan 0.000 0.433 64 K N -1.333 118.637 120.400 -0.716 0.000 2.127 64 K HA -0.279 4.041 4.320 -0.001 0.000 0.212 64 K C 1.862 177.740 176.600 -1.204 0.000 1.050 64 K CA 2.434 57.872 56.287 -1.415 0.000 0.929 64 K CB -0.335 31.578 32.500 -0.978 0.000 0.715 64 K HN 0.340 nan 8.250 nan 0.000 0.457 65 F N -0.053 119.605 119.950 -0.488 0.000 2.074 65 F HA 0.064 4.591 4.527 -0.001 0.000 0.290 65 F C 2.525 178.251 175.800 -0.122 0.000 1.118 65 F CA 1.062 58.913 58.000 -0.248 0.000 1.199 65 F CB -1.060 37.891 39.000 -0.083 0.000 1.012 65 F HN 0.089 nan 8.300 nan 0.000 0.472 66 A N 0.458 123.300 122.820 0.036 0.000 1.892 66 A HA -0.134 4.186 4.320 -0.001 0.000 0.218 66 A C 2.529 180.051 177.584 -0.103 0.000 1.188 66 A CA 2.008 54.017 52.037 -0.047 0.000 0.631 66 A CB -1.725 16.762 19.000 -0.854 0.000 0.822 66 A HN 0.443 nan 8.150 nan 0.000 0.447 67 G N -0.629 107.935 108.800 -0.395 0.000 2.475 67 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.220 67 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.220 67 G C 1.676 176.527 174.900 -0.082 0.000 1.125 67 G CA 1.527 46.460 45.100 -0.279 0.000 0.755 67 G HN 0.872 nan 8.290 nan 0.000 0.565 68 A N 0.273 122.926 122.820 -0.278 0.000 1.930 68 A HA 0.168 4.488 4.320 -0.001 0.000 0.217 68 A C 2.129 179.669 177.584 -0.074 0.000 1.175 68 A CA 1.260 53.257 52.037 -0.067 0.000 0.627 68 A CB -0.449 18.409 19.000 -0.237 0.000 0.815 68 A HN 0.309 nan 8.150 nan 0.000 0.443 69 F N -0.075 119.889 119.950 0.023 0.000 2.206 69 F HA -0.034 4.493 4.527 -0.001 0.000 0.298 69 F C 2.125 177.974 175.800 0.081 0.000 1.090 69 F CA 1.118 59.134 58.000 0.027 0.000 1.323 69 F CB -0.378 38.578 39.000 -0.073 0.000 1.028 69 F HN 0.109 nan 8.300 nan 0.000 0.492 70 I N -0.025 120.713 120.570 0.280 0.000 2.142 70 I HA -0.315 3.855 4.170 -0.001 0.000 0.240 70 I C 2.317 178.522 176.117 0.146 0.000 1.078 70 I CA 1.546 62.973 61.300 0.212 0.000 1.343 70 I CB -0.501 37.581 38.000 0.138 0.000 1.046 70 I HN 0.072 nan 8.210 nan 0.000 0.405 71 I N 0.501 121.126 120.570 0.091 0.000 2.286 71 I HA -0.286 3.883 4.170 -0.001 0.000 0.248 71 I C 2.335 178.480 176.117 0.046 0.000 1.115 71 I CA 1.078 62.359 61.300 -0.032 0.000 1.392 71 I CB -0.577 37.479 38.000 0.094 0.000 1.065 71 I HN 0.327 nan 8.210 nan 0.000 0.418 72 N N 0.292 119.051 118.700 0.099 0.000 2.036 72 N HA -0.268 4.471 4.740 -0.001 0.000 0.195 72 N C 1.626 177.218 175.510 0.136 0.000 1.037 72 N CA 1.830 54.935 53.050 0.090 0.000 0.855 72 N CB -0.408 38.122 38.487 0.072 0.000 1.033 72 N HN 0.456 nan 8.380 nan 0.000 0.423 73 W N 1.524 122.840 121.300 0.028 0.000 2.354 73 W HA -0.133 4.527 4.660 -0.001 0.000 0.315 73 W C 2.053 178.592 176.519 0.034 0.000 1.206 73 W CA 0.737 58.105 57.345 0.038 0.000 1.290 73 W CB -0.521 28.965 29.460 0.044 0.000 1.152 73 W HN -0.010 nan 8.180 nan 0.000 0.489 74 L N 1.180 122.586 121.223 0.305 0.000 2.021 74 L HA -0.272 4.067 4.340 -0.001 0.000 0.215 74 L C 2.405 179.347 176.870 0.120 0.000 1.074 74 L CA 2.010 56.927 54.840 0.129 0.000 0.760 74 L CB -1.511 40.467 42.059 -0.133 0.000 0.889 74 L HN 0.078 nan 8.230 nan 0.000 0.433 75 E N -0.638 119.624 120.200 0.103 0.000 2.204 75 E HA -0.132 4.217 4.350 -0.001 0.000 0.194 75 E C 2.093 178.711 176.600 0.030 0.000 0.989 75 E CA 0.681 57.163 56.400 0.136 0.000 0.824 75 E CB -0.012 29.766 29.700 0.130 0.000 0.756 75 E HN 0.537 nan 8.360 nan 0.000 0.477 76 R N -0.058 120.392 120.500 -0.083 0.000 2.334 76 R HA 0.136 4.476 4.340 -0.001 0.000 0.216 76 R C 0.367 176.511 176.300 -0.260 0.000 0.905 76 R CA 0.111 56.124 56.100 -0.145 0.000 1.064 76 R CB 0.163 30.375 30.300 -0.146 0.000 1.046 76 R HN -0.007 nan 8.270 nan 0.000 0.508 77 N N -0.258 118.228 118.700 -0.356 0.000 2.497 77 N HA 0.148 4.887 4.740 -0.001 0.000 0.284 77 N C -0.125 175.330 175.510 -0.091 0.000 1.459 77 N CA 0.189 52.980 53.050 -0.432 0.000 0.899 77 N CB 1.864 39.604 38.487 -1.244 0.000 1.316 77 N HN 0.211 nan 8.380 nan 0.000 0.500 78 G N -0.122 108.664 108.800 -0.023 0.000 2.132 78 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.228 78 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.228 78 G C -0.272 174.549 174.900 -0.132 0.000 1.000 78 G CA -0.229 44.834 45.100 -0.061 0.000 0.693 78 G HN 0.283 nan 8.290 nan 0.000 0.515 79 F N 0.333 120.315 119.950 0.053 0.000 2.523 79 F HA 0.748 5.274 4.527 -0.001 0.000 0.329 79 F C 0.620 176.550 175.800 0.216 0.000 1.061 79 F CA -0.408 57.691 58.000 0.165 0.000 0.967 79 F CB 1.927 41.087 39.000 0.267 0.000 1.218 79 F HN 0.240 nan 8.300 nan 0.000 0.480 80 K N 0.088 120.709 120.400 0.369 0.000 2.512 80 K HA 0.362 4.682 4.320 -0.001 0.000 0.263 80 K C -1.893 174.653 176.600 -0.090 0.000 0.966 80 K CA -0.991 55.430 56.287 0.224 0.000 0.851 80 K CB 1.693 34.256 32.500 0.105 0.000 1.395 80 K HN 0.639 nan 8.250 nan 0.000 0.440 81 W N 2.037 123.074 121.300 -0.438 0.000 2.253 81 W HA 0.308 4.968 4.660 -0.000 0.000 0.322 81 W C -0.477 175.835 176.519 -0.345 0.000 1.342 81 W CA 0.971 57.864 57.345 -0.754 0.000 1.218 81 W CB 0.956 30.128 29.460 -0.480 0.000 1.205 81 W HN 0.578 nan 8.180 nan 0.000 0.551 82 S N 4.130 119.188 115.700 -1.070 0.000 2.572 82 S HA 0.572 5.042 4.470 -0.001 0.000 0.274 82 S C 0.325 174.208 174.600 -1.195 0.000 1.150 82 S CA -0.141 57.546 58.200 -0.855 0.000 0.944 82 S CB 1.371 64.340 63.200 -0.384 0.000 1.071 82 S HN 0.814 nan 8.310 nan 0.000 0.479 83 A N 2.781 125.005 122.820 -0.993 0.000 2.119 83 A HA 0.109 4.429 4.320 -0.001 0.000 0.216 83 A C 1.247 178.649 177.584 -0.304 0.000 1.152 83 A CA 1.005 52.683 52.037 -0.597 0.000 0.708 83 A CB -0.290 18.570 19.000 -0.234 0.000 0.805 83 A HN 0.810 nan 8.150 nan 0.000 0.460 84 D N -0.322 119.924 120.400 -0.257 0.000 2.349 84 D HA 0.149 4.788 4.640 -0.001 0.000 0.224 84 D C 1.307 177.541 176.300 -0.109 0.000 1.029 84 D CA 1.014 54.926 54.000 -0.148 0.000 0.879 84 D CB -0.163 40.565 40.800 -0.119 0.000 0.906 84 D HN 0.519 nan 8.370 nan 0.000 0.528 85 G N 1.441 110.161 108.800 -0.134 0.000 2.323 85 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.292 85 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.292 85 G C 0.245 175.193 174.900 0.080 0.000 1.040 85 G CA 0.076 45.156 45.100 -0.034 0.000 0.942 85 G HN 0.306 nan 8.290 nan 0.000 0.506 86 L N -0.114 121.116 121.223 0.013 0.000 2.439 86 L HA 0.397 4.737 4.340 -0.001 0.000 0.261 86 L C -1.486 175.439 176.870 0.092 0.000 1.153 86 L CA -2.319 52.556 54.840 0.059 0.000 0.808 86 L CB 0.693 42.737 42.059 -0.024 0.000 1.126 86 L HN -0.068 nan 8.230 nan 0.000 0.460 87 P HA -0.005 nan 4.420 nan 0.000 0.268 87 P C -0.483 176.806 177.300 -0.019 0.000 1.208 87 P CA 0.197 63.337 63.100 0.067 0.000 0.777 87 P CB 0.155 31.893 31.700 0.063 0.000 0.875 88 N N -2.234 116.426 118.700 -0.067 0.000 2.725 88 N HA -0.169 4.571 4.740 -0.001 0.000 0.249 88 N C -0.261 175.152 175.510 -0.162 0.000 1.103 88 N CA 1.174 53.961 53.050 -0.438 0.000 0.707 88 N CB -1.597 36.583 38.487 -0.513 0.000 1.043 88 N HN 0.681 nan 8.380 nan 0.000 0.553 89 T N -2.825 111.835 114.554 0.177 0.000 2.887 89 T HA 0.683 5.033 4.350 -0.001 0.000 0.292 89 T C -0.842 174.055 174.700 0.328 0.000 1.087 89 T CA -0.922 61.304 62.100 0.210 0.000 1.009 89 T CB 1.984 70.828 68.868 -0.041 0.000 1.203 89 T HN 0.275 nan 8.240 nan 0.000 0.518 90 Y N 0.003 120.368 120.300 0.109 0.000 2.512 90 Y HA 0.834 5.383 4.550 -0.001 0.000 0.348 90 Y C -0.851 174.940 175.900 -0.182 0.000 0.990 90 Y CA -1.254 56.862 58.100 0.027 0.000 1.033 90 Y CB 1.403 39.915 38.460 0.087 0.000 1.259 90 Y HN 0.741 nan 8.280 nan 0.000 0.461 91 N N 0.514 119.150 118.700 -0.107 0.000 2.457 91 N HA 0.729 5.469 4.740 -0.001 0.000 0.290 91 N C -1.326 174.286 175.510 0.170 0.000 1.232 91 N CA -0.118 52.780 53.050 -0.253 0.000 0.852 91 N CB 2.303 40.646 38.487 -0.240 0.000 1.313 91 N HN 0.992 nan 8.380 nan 0.000 0.522 92 T N -1.812 112.924 114.554 0.302 0.000 2.883 92 T HA 0.629 4.978 4.350 -0.001 0.000 0.301 92 T C -0.473 174.360 174.700 0.222 0.000 1.158 92 T CA -0.684 61.597 62.100 0.301 0.000 1.007 92 T CB 0.749 69.821 68.868 0.340 0.000 1.186 92 T HN 0.300 nan 8.240 nan 0.000 0.499 93 I N 2.091 122.760 120.570 0.166 0.000 2.437 93 I HA 0.451 4.621 4.170 -0.001 0.000 0.279 93 I C -1.014 175.189 176.117 0.144 0.000 1.028 93 I CA -0.731 60.667 61.300 0.163 0.000 1.142 93 I CB 0.880 38.989 38.000 0.181 0.000 1.266 93 I HN 0.535 nan 8.210 nan 0.000 0.461 94 I N 5.233 125.810 120.570 0.012 0.000 2.468 94 I HA 0.231 4.400 4.170 -0.001 0.000 0.285 94 I C 0.535 176.633 176.117 -0.031 0.000 1.039 94 I CA -0.416 60.790 61.300 -0.158 0.000 1.074 94 I CB 2.129 39.787 38.000 -0.571 0.000 1.228 94 I HN 0.529 nan 8.210 nan 0.000 0.436 95 S N 5.738 121.484 115.700 0.076 0.000 2.608 95 S HA 0.296 4.766 4.470 -0.001 0.000 0.261 95 S C 1.159 175.764 174.600 0.009 0.000 1.314 95 S CA -0.362 57.891 58.200 0.088 0.000 0.992 95 S CB 1.035 64.349 63.200 0.190 0.000 0.935 95 S HN 0.660 nan 8.310 nan 0.000 0.564 96 R N 0.171 120.681 120.500 0.017 0.000 2.200 96 R HA 0.004 4.344 4.340 -0.001 0.000 0.234 96 R C 1.420 177.718 176.300 -0.004 0.000 1.127 96 R CA 1.472 57.573 56.100 0.002 0.000 0.989 96 R CB -0.467 29.839 30.300 0.010 0.000 0.869 96 R HN 0.706 nan 8.270 nan 0.000 0.459 97 M N -0.594 119.010 119.600 0.006 0.000 2.453 97 M HA 0.183 4.662 4.480 -0.001 0.000 0.239 97 M C 0.622 176.907 176.300 -0.024 0.000 1.151 97 M CA 0.297 55.596 55.300 -0.001 0.000 0.989 97 M CB 1.025 33.635 32.600 0.017 0.000 1.548 97 M HN 0.278 nan 8.290 nan 0.000 0.479 98 G N 2.457 111.226 108.800 -0.050 0.000 2.198 98 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.257 98 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.257 98 G C -0.207 174.692 174.900 -0.003 0.000 1.042 98 G CA -0.017 45.032 45.100 -0.084 0.000 0.791 98 G HN 0.666 nan 8.290 nan 0.000 0.502 99 Q N -0.492 119.299 119.800 -0.016 0.000 2.290 99 Q HA 0.550 4.889 4.340 -0.001 0.000 0.259 99 Q C -0.760 175.164 176.000 -0.126 0.000 0.941 99 Q CA -1.062 54.704 55.803 -0.062 0.000 0.912 99 Q CB 1.466 30.101 28.738 -0.172 0.000 1.244 99 Q HN 0.272 nan 8.270 nan 0.000 0.441 100 W N 2.623 123.702 121.300 -0.367 0.000 2.316 100 W HA 0.300 4.960 4.660 -0.001 0.000 0.311 100 W C -0.067 176.239 176.519 -0.355 0.000 1.217 100 W CA -0.407 56.801 57.345 -0.228 0.000 1.199 100 W CB 0.338 29.710 29.460 -0.147 0.000 1.202 100 W HN 0.722 nan 8.180 nan 0.000 0.528 101 Y N 0.700 121.139 120.300 0.232 0.000 2.638 101 Y HA 0.378 4.928 4.550 -0.000 0.000 0.275 101 Y C 0.684 176.738 175.900 0.257 0.000 1.122 101 Y CA -0.223 58.011 58.100 0.223 0.000 1.266 101 Y CB 0.539 39.099 38.460 0.166 0.000 1.317 101 Y HN 0.217 nan 8.280 nan 0.000 0.501 102 M N 0.550 120.354 119.600 0.341 0.000 2.365 102 M HA 0.443 4.923 4.480 -0.001 0.000 0.288 102 M C -2.412 173.970 176.300 0.136 0.000 1.152 102 M CA -0.349 55.051 55.300 0.166 0.000 0.948 102 M CB 2.244 34.945 32.600 0.169 0.000 1.729 102 M HN -0.047 nan 8.290 nan 0.000 0.487 103 I N 3.065 123.665 120.570 0.049 0.000 2.439 103 I HA 0.305 4.474 4.170 -0.001 0.000 0.283 103 I C -1.064 175.055 176.117 0.004 0.000 1.023 103 I CA -0.605 60.758 61.300 0.105 0.000 1.100 103 I CB 1.685 39.769 38.000 0.140 0.000 1.238 103 I HN 0.502 nan 8.210 nan 0.000 0.445 104 D N 8.258 128.698 120.400 0.067 0.000 2.454 104 D HA 0.394 5.033 4.640 -0.001 0.000 0.225 104 D C -0.470 175.894 176.300 0.106 0.000 1.081 104 D CA -0.278 53.749 54.000 0.045 0.000 0.864 104 D CB 0.874 41.720 40.800 0.077 0.000 1.040 104 D HN 0.348 nan 8.370 nan 0.000 0.517 105 I N 3.655 124.259 120.570 0.057 0.000 2.301 105 I HA 0.144 4.314 4.170 -0.001 0.000 0.292 105 I C 0.438 176.635 176.117 0.132 0.000 1.046 105 I CA -0.726 60.623 61.300 0.081 0.000 1.282 105 I CB 1.160 39.105 38.000 -0.092 0.000 1.409 105 I HN 0.295 nan 8.210 nan 0.000 0.484 106 C N 7.511 126.927 119.300 0.194 0.000 2.394 106 C HA 0.379 4.839 4.460 -0.001 0.000 0.362 106 C C 1.420 176.518 174.990 0.179 0.000 1.268 106 C CA -0.397 58.695 59.018 0.123 0.000 1.828 106 C CB -0.552 27.218 27.740 0.051 0.000 2.442 106 C HN 0.870 nan 8.230 nan 0.000 0.549 107 L N 5.228 126.501 121.223 0.085 0.000 2.357 107 L HA 0.427 4.767 4.340 -0.001 0.000 0.211 107 L C 1.441 178.324 176.870 0.021 0.000 1.075 107 L CA 0.902 55.797 54.840 0.091 0.000 0.830 107 L CB -0.423 41.667 42.059 0.052 0.000 0.996 107 L HN 0.914 nan 8.230 nan 0.000 0.467 108 G N -2.089 106.675 108.800 -0.059 0.000 2.323 108 G HA2 0.314 4.273 3.960 -0.001 0.000 0.291 108 G HA3 0.314 4.273 3.960 -0.001 0.000 0.291 108 G C -2.245 172.538 174.900 -0.195 0.000 1.278 108 G CA -0.575 44.513 45.100 -0.021 0.000 0.860 108 G HN -0.239 nan 8.290 nan 0.000 0.504 109 Y N -0.035 120.248 120.300 -0.029 0.000 2.524 109 Y HA 0.720 5.270 4.550 -0.001 0.000 0.347 109 Y C -0.184 175.699 175.900 -0.028 0.000 1.005 109 Y CA -0.887 57.190 58.100 -0.039 0.000 1.025 109 Y CB 2.845 41.276 38.460 -0.049 0.000 1.275 109 Y HN 0.224 nan 8.280 nan 0.000 0.460 110 K N 1.860 122.326 120.400 0.111 0.000 2.764 110 K HA 0.316 4.636 4.320 -0.001 0.000 0.239 110 K C 0.194 176.828 176.600 0.057 0.000 1.048 110 K CA -0.118 56.208 56.287 0.065 0.000 1.057 110 K CB 1.560 34.075 32.500 0.026 0.000 1.251 110 K HN 0.963 nan 8.250 nan 0.000 0.524 111 G N 1.316 110.151 108.800 0.059 0.000 2.559 111 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.209 111 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.209 111 G C 0.997 175.949 174.900 0.087 0.000 1.151 111 G CA 0.100 45.238 45.100 0.063 0.000 0.824 111 G HN 0.262 nan 8.290 nan 0.000 0.543 112 K N -0.005 120.439 120.400 0.073 0.000 2.374 112 K HA 0.166 4.486 4.320 -0.001 0.000 0.196 112 K C 0.742 177.461 176.600 0.200 0.000 1.023 112 K CA -0.424 55.919 56.287 0.093 0.000 1.103 112 K CB 0.696 33.204 32.500 0.014 0.000 0.848 112 K HN 0.072 nan 8.250 nan 0.000 0.528 113 R N 2.590 123.173 120.500 0.139 0.000 2.267 113 R HA 0.069 4.409 4.340 -0.001 0.000 0.319 113 R C -0.430 175.833 176.300 -0.062 0.000 1.067 113 R CA -0.153 55.972 56.100 0.041 0.000 0.936 113 R CB 0.576 30.869 30.300 -0.011 0.000 1.006 113 R HN -0.145 nan 8.270 nan 0.000 0.452 114 K N 5.337 125.570 120.400 -0.278 0.000 2.368 114 K HA 0.101 4.421 4.320 -0.001 0.000 0.282 114 K C -0.392 175.909 176.600 -0.500 0.000 1.035 114 K CA -0.387 55.402 56.287 -0.830 0.000 0.973 114 K CB 0.561 32.541 32.500 -0.866 0.000 0.957 114 K HN 0.472 nan 8.250 nan 0.000 0.474 115 I N 7.052 127.344 120.570 -0.463 0.000 2.297 115 I HA 0.202 4.371 4.170 -0.001 0.000 0.291 115 I C -0.046 176.048 176.117 -0.039 0.000 1.033 115 I CA -0.277 60.934 61.300 -0.148 0.000 1.253 115 I CB 0.204 38.134 38.000 -0.116 0.000 1.396 115 I HN 0.751 nan 8.210 nan 0.000 0.476 116 H N 2.732 121.700 119.070 -0.170 0.000 3.014 116 H HA 0.530 5.085 4.556 -0.001 0.000 0.337 116 H C -1.425 173.816 175.328 -0.145 0.000 1.320 116 H CA -1.068 54.894 56.048 -0.143 0.000 1.128 116 H CB 1.048 30.726 29.762 -0.140 0.000 1.862 116 H HN 0.264 nan 8.280 nan 0.000 0.536 117 T N 1.864 116.295 114.554 -0.204 0.000 2.792 117 T HA 0.510 4.859 4.350 -0.001 0.000 0.280 117 T C -0.357 174.147 174.700 -0.325 0.000 0.990 117 T CA -0.570 61.335 62.100 -0.326 0.000 0.960 117 T CB 1.124 69.792 68.868 -0.334 0.000 0.939 117 T HN 0.427 nan 8.240 nan 0.000 0.439 118 V N 5.003 124.673 119.914 -0.406 0.000 2.459 118 V HA 0.542 4.662 4.120 -0.001 0.000 0.295 118 V C -0.192 175.604 176.094 -0.498 0.000 1.029 118 V CA -0.905 61.119 62.300 -0.461 0.000 0.874 118 V CB 1.638 33.106 31.823 -0.592 0.000 0.985 118 V HN 0.780 nan 8.190 nan 0.000 0.438 119 I N 4.722 125.034 120.570 -0.430 0.000 2.354 119 I HA 0.515 4.685 4.170 -0.001 0.000 0.292 119 I C -0.925 174.987 176.117 -0.342 0.000 0.989 119 I CA -0.486 60.670 61.300 -0.240 0.000 1.188 119 I CB 1.210 39.233 38.000 0.038 0.000 1.342 119 I HN 0.493 nan 8.210 nan 0.000 0.457 120 Y N 2.648 122.907 120.300 -0.069 0.000 2.650 120 Y HA 0.391 4.941 4.550 -0.000 0.000 0.331 120 Y C -0.089 175.898 175.900 0.145 0.000 1.082 120 Y CA -0.995 57.084 58.100 -0.034 0.000 1.171 120 Y CB 1.049 39.319 38.460 -0.317 0.000 1.326 120 Y HN 0.402 nan 8.280 nan 0.000 0.513 121 D N -0.345 120.297 120.400 0.402 0.000 2.427 121 D HA 0.179 4.819 4.640 -0.001 0.000 0.226 121 D C 0.615 177.114 176.300 0.332 0.000 1.076 121 D CA -0.174 54.004 54.000 0.296 0.000 0.849 121 D CB 1.107 41.995 40.800 0.147 0.000 1.052 121 D HN 0.538 nan 8.370 nan 0.000 0.515 122 S N 3.195 119.125 115.700 0.384 0.000 2.442 122 S HA -0.195 4.274 4.470 -0.001 0.000 0.236 122 S C 1.872 176.572 174.600 0.167 0.000 1.007 122 S CA 0.217 58.611 58.200 0.323 0.000 0.965 122 S CB -0.181 63.210 63.200 0.319 0.000 0.773 122 S HN 0.475 nan 8.310 nan 0.000 0.504 123 L N 1.477 122.670 121.223 -0.051 0.000 2.191 123 L HA 0.039 4.379 4.340 -0.001 0.000 0.212 123 L C 2.167 178.981 176.870 -0.094 0.000 1.103 123 L CA 1.576 56.270 54.840 -0.243 0.000 0.769 123 L CB -0.518 41.303 42.059 -0.396 0.000 0.908 123 L HN 0.103 nan 8.230 nan 0.000 0.438 124 K N 0.322 120.721 120.400 -0.002 0.000 2.211 124 K HA -0.120 4.200 4.320 -0.001 0.000 0.203 124 K C 1.715 178.351 176.600 0.059 0.000 1.050 124 K CA 1.348 57.658 56.287 0.037 0.000 0.945 124 K CB -0.115 32.462 32.500 0.128 0.000 0.732 124 K HN 0.587 nan 8.250 nan 0.000 0.451 125 K N -0.261 120.188 120.400 0.082 0.000 2.354 125 K HA 0.161 4.481 4.320 -0.001 0.000 0.194 125 K C 0.635 177.286 176.600 0.085 0.000 1.045 125 K CA 0.120 56.456 56.287 0.081 0.000 1.026 125 K CB 0.499 33.058 32.500 0.098 0.000 0.866 125 K HN -0.049 nan 8.250 nan 0.000 0.530 126 L N 3.380 124.654 121.223 0.085 0.000 2.488 126 L HA 0.305 4.644 4.340 -0.001 0.000 0.250 126 L C -2.562 174.304 176.870 -0.007 0.000 1.280 126 L CA -1.672 53.281 54.840 0.188 0.000 0.929 126 L CB 1.854 44.065 42.059 0.254 0.000 1.200 126 L HN -0.114 nan 8.230 nan 0.000 0.495 127 P HA 0.214 nan 4.420 nan 0.000 0.230 127 P C -0.909 175.886 177.300 -0.842 0.000 1.791 127 P CA 0.252 63.002 63.100 -0.584 0.000 1.020 127 P CB -0.500 30.889 31.700 -0.519 0.000 1.977 128 F N 0.385 120.412 119.950 0.129 0.000 2.645 128 F HA 0.481 5.007 4.527 -0.001 0.000 0.310 128 F C -2.388 173.536 175.800 0.206 0.000 1.102 128 F CA -2.959 55.118 58.000 0.128 0.000 0.952 128 F CB 1.034 40.105 39.000 0.118 0.000 1.326 128 F HN -0.198 nan 8.300 nan 0.000 0.456 129 P HA 0.097 nan 4.420 nan 0.000 0.269 129 P C 0.847 178.235 177.300 0.145 0.000 1.215 129 P CA -0.124 63.121 63.100 0.241 0.000 0.780 129 P CB 0.794 32.579 31.700 0.140 0.000 0.898 130 V N 2.687 122.610 119.914 0.015 0.000 2.317 130 V HA -0.311 3.809 4.120 -0.001 0.000 0.251 130 V C 2.142 178.196 176.094 -0.067 0.000 1.065 130 V CA 1.972 64.186 62.300 -0.143 0.000 1.049 130 V CB -0.995 30.732 31.823 -0.160 0.000 0.651 130 V HN 0.651 nan 8.190 nan 0.000 0.450 131 K N -0.314 120.076 120.400 -0.017 0.000 2.097 131 K HA -0.199 4.121 4.320 -0.001 0.000 0.205 131 K C 2.309 178.909 176.600 0.000 0.000 1.050 131 K CA 1.380 57.661 56.287 -0.009 0.000 0.938 131 K CB -0.191 32.310 32.500 0.001 0.000 0.718 131 K HN 0.399 nan 8.250 nan 0.000 0.442 132 K N 0.986 121.400 120.400 0.024 0.000 2.097 132 K HA -0.103 4.217 4.320 -0.001 0.000 0.205 132 K C 2.015 178.610 176.600 -0.007 0.000 1.050 132 K CA 0.799 57.093 56.287 0.011 0.000 0.938 132 K CB 0.126 32.655 32.500 0.048 0.000 0.718 132 K HN -0.026 nan 8.250 nan 0.000 0.442 133 I N 1.583 122.166 120.570 0.021 0.000 2.163 133 I HA -0.238 3.931 4.170 -0.001 0.000 0.243 133 I C 2.557 178.705 176.117 0.051 0.000 1.085 133 I CA 1.547 62.866 61.300 0.032 0.000 1.347 133 I CB -1.552 36.383 38.000 -0.110 0.000 1.044 133 I HN 0.215 nan 8.210 nan 0.000 0.408 134 A N 0.735 123.541 122.820 -0.024 0.000 1.883 134 A HA -0.262 4.058 4.320 -0.001 0.000 0.217 134 A C 2.481 180.081 177.584 0.027 0.000 1.186 134 A CA 2.022 54.050 52.037 -0.015 0.000 0.624 134 A CB -0.657 18.317 19.000 -0.042 0.000 0.822 134 A HN 0.391 nan 8.150 nan 0.000 0.444 135 K N -0.740 119.666 120.400 0.011 0.000 2.009 135 K HA -0.225 4.094 4.320 -0.001 0.000 0.210 135 K C 1.131 177.729 176.600 -0.004 0.000 1.049 135 K CA 1.971 58.257 56.287 -0.002 0.000 0.929 135 K CB -0.220 32.270 32.500 -0.017 0.000 0.714 135 K HN 0.413 nan 8.250 nan 0.000 0.440 136 D N -0.724 119.676 120.400 0.000 0.000 2.271 136 D HA -0.033 4.607 4.640 -0.001 0.000 0.206 136 D C 1.379 177.618 176.300 -0.102 0.000 0.967 136 D CA 0.696 54.651 54.000 -0.074 0.000 0.867 136 D CB -0.006 40.694 40.800 -0.167 0.000 0.960 136 D HN 0.206 nan 8.370 nan 0.000 0.509 137 F N 1.142 121.031 119.950 -0.101 0.000 2.811 137 F HA 0.068 4.594 4.527 -0.001 0.000 0.301 137 F C 0.561 176.324 175.800 -0.061 0.000 1.151 137 F CA 0.084 58.038 58.000 -0.076 0.000 1.412 137 F CB 0.166 39.120 39.000 -0.076 0.000 1.113 137 F HN -0.329 nan 8.300 nan 0.000 0.579 138 K N 0.849 121.299 120.400 0.084 0.000 3.162 138 K HA -0.186 4.134 4.320 -0.001 0.000 0.268 138 K C -0.782 175.842 176.600 0.040 0.000 1.062 138 K CA 0.420 56.727 56.287 0.035 0.000 0.769 138 K CB -2.494 30.011 32.500 0.008 0.000 1.274 138 K HN 0.337 nan 8.250 nan 0.000 0.478 139 L N 0.840 122.087 121.223 0.040 0.000 2.322 139 L HA 0.302 4.642 4.340 -0.001 0.000 0.279 139 L C 1.300 178.159 176.870 -0.019 0.000 1.036 139 L CA -0.905 53.935 54.840 0.001 0.000 0.807 139 L CB 1.354 43.393 42.059 -0.033 0.000 1.226 139 L HN 0.207 nan 8.230 nan 0.000 0.433 140 T N -0.054 114.483 114.554 -0.029 0.000 2.902 140 T HA 0.304 4.654 4.350 -0.001 0.000 0.301 140 T C -0.312 174.365 174.700 -0.038 0.000 1.012 140 T CA -0.503 61.578 62.100 -0.031 0.000 1.151 140 T CB 1.333 70.180 68.868 -0.035 0.000 0.946 140 T HN 0.352 nan 8.240 nan 0.000 0.542 141 V N 4.905 124.805 119.914 -0.023 0.000 2.686 141 V HA 0.474 4.594 4.120 -0.001 0.000 0.306 141 V C -0.574 175.527 176.094 0.012 0.000 1.065 141 V CA -1.255 61.038 62.300 -0.011 0.000 0.894 141 V CB 1.822 33.640 31.823 -0.008 0.000 1.004 141 V HN 0.976 nan 8.190 nan 0.000 0.424 142 L N 6.226 127.474 121.223 0.041 0.000 2.367 142 L HA 0.435 4.775 4.340 -0.001 0.000 0.275 142 L C 0.522 177.485 176.870 0.155 0.000 1.129 142 L CA -0.181 54.706 54.840 0.079 0.000 0.839 142 L CB 0.624 42.720 42.059 0.061 0.000 1.133 142 L HN 0.549 nan 8.230 nan 0.000 0.453 143 K N 2.464 122.936 120.400 0.120 0.000 2.298 143 K HA 0.530 4.850 4.320 -0.001 0.000 0.280 143 K C 0.430 177.139 176.600 0.182 0.000 1.032 143 K CA 0.333 56.686 56.287 0.109 0.000 0.958 143 K CB 1.145 33.681 32.500 0.060 0.000 0.978 143 K HN 0.856 nan 8.250 nan 0.000 0.472 144 G N 2.084 110.938 108.800 0.089 0.000 2.483 144 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.521 144 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.521 144 G C -1.569 173.186 174.900 -0.242 0.000 1.278 144 G CA -0.708 44.400 45.100 0.012 0.000 0.965 144 G HN 0.630 nan 8.290 nan 0.000 0.504 145 D N -1.587 118.537 120.400 -0.460 0.000 2.583 145 D HA 0.643 5.283 4.640 -0.001 0.000 0.248 145 D C 0.440 176.308 176.300 -0.720 0.000 1.209 145 D CA -0.615 53.050 54.000 -0.559 0.000 0.848 145 D CB 1.862 42.556 40.800 -0.177 0.000 1.431 145 D HN 0.558 nan 8.370 nan 0.000 0.436 146 I N 1.041 121.263 120.570 -0.580 0.000 2.938 146 I HA 0.048 4.217 4.170 -0.001 0.000 0.285 146 I C 0.041 175.808 176.117 -0.583 0.000 1.182 146 I CA 0.099 61.111 61.300 -0.479 0.000 1.388 146 I CB 0.530 38.324 38.000 -0.343 0.000 1.390 146 I HN 0.305 nan 8.210 nan 0.000 0.600 147 D N 6.209 126.325 120.400 -0.474 0.000 2.563 147 D HA 0.184 4.824 4.640 -0.001 0.000 0.222 147 D C -0.729 175.294 176.300 -0.460 0.000 1.145 147 D CA 0.001 53.783 54.000 -0.364 0.000 1.001 147 D CB -0.315 40.367 40.800 -0.197 0.000 1.049 147 D HN 0.200 nan 8.370 nan 0.000 0.515 148 Y N -0.704 119.518 120.300 -0.130 0.000 2.392 148 Y HA 0.301 4.850 4.550 -0.001 0.000 0.323 148 Y C 1.196 176.854 175.900 -0.404 0.000 1.291 148 Y CA -1.028 56.986 58.100 -0.142 0.000 1.345 148 Y CB 0.377 38.853 38.460 0.026 0.000 1.320 148 Y HN 0.187 nan 8.280 nan 0.000 0.518 149 H N -1.138 117.984 119.070 0.087 0.000 2.579 149 H HA 0.206 4.762 4.556 -0.001 0.000 0.289 149 H C -0.132 175.176 175.328 -0.033 0.000 1.270 149 H CA -0.790 55.302 56.048 0.074 0.000 1.060 149 H CB -0.103 29.680 29.762 0.036 0.000 1.554 149 H HN 0.343 nan 8.280 nan 0.000 0.515 150 K N 2.386 122.738 120.400 -0.081 0.000 2.382 150 K HA -0.004 4.316 4.320 -0.001 0.000 0.275 150 K C 0.139 176.590 176.600 -0.249 0.000 1.009 150 K CA -0.479 55.707 56.287 -0.169 0.000 0.970 150 K CB 0.815 33.173 32.500 -0.237 0.000 0.934 150 K HN 0.621 nan 8.250 nan 0.000 0.479 151 E N 3.731 123.800 120.200 -0.219 0.000 2.313 151 E HA 0.201 4.551 4.350 -0.001 0.000 0.272 151 E C -1.026 175.331 176.600 -0.404 0.000 1.038 151 E CA -0.669 55.584 56.400 -0.244 0.000 0.863 151 E CB 1.074 30.698 29.700 -0.125 0.000 1.060 151 E HN 0.493 nan 8.360 nan 0.000 0.402 152 R N 3.202 123.429 120.500 -0.454 0.000 2.625 152 R HA 0.279 4.619 4.340 -0.001 0.000 0.286 152 R C -2.459 173.726 176.300 -0.193 0.000 1.406 152 R CA -1.736 53.999 56.100 -0.609 0.000 1.052 152 R CB 1.392 30.904 30.300 -1.312 0.000 1.203 152 R HN 0.608 nan 8.270 nan 0.000 0.502 153 P HA 0.021 nan 4.420 nan 0.000 0.271 153 P C 0.128 177.490 177.300 0.102 0.000 1.244 153 P CA -0.380 62.745 63.100 0.042 0.000 0.793 153 P CB 0.716 32.450 31.700 0.056 0.000 0.984 154 V N 0.686 120.657 119.914 0.094 0.000 2.557 154 V HA 0.245 4.365 4.120 -0.001 0.000 0.301 154 V C 1.742 177.910 176.094 0.124 0.000 1.026 154 V CA 1.854 64.224 62.300 0.116 0.000 1.137 154 V CB -0.573 31.308 31.823 0.095 0.000 0.917 154 V HN 1.102 nan 8.190 nan 0.000 0.484 155 G N 3.926 112.815 108.800 0.149 0.000 2.175 155 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.244 155 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.244 155 G C 0.075 175.057 174.900 0.138 0.000 0.982 155 G CA 0.131 45.307 45.100 0.127 0.000 0.641 155 G HN 1.083 nan 8.290 nan 0.000 0.527 156 Y N 2.086 122.421 120.300 0.058 0.000 2.904 156 Y HA 0.356 4.905 4.550 -0.001 0.000 0.336 156 Y C 0.711 176.651 175.900 0.068 0.000 1.263 156 Y CA 0.753 58.874 58.100 0.034 0.000 1.547 156 Y CB 0.457 38.909 38.460 -0.014 0.000 1.272 156 Y HN 0.218 nan 8.280 nan 0.000 0.596 157 K N 7.521 127.519 120.400 -0.672 0.000 2.211 157 K HA 0.358 4.678 4.320 -0.001 0.000 0.275 157 K C -0.703 175.505 176.600 -0.654 0.000 1.024 157 K CA -0.469 55.536 56.287 -0.471 0.000 0.887 157 K CB 0.959 33.282 32.500 -0.296 0.000 1.084 157 K HN 0.627 nan 8.250 nan 0.000 0.463 158 I N 2.931 123.398 120.570 -0.170 0.000 2.556 158 I HA -0.049 4.120 4.170 -0.001 0.000 0.284 158 I C 1.133 177.255 176.117 0.009 0.000 1.114 158 I CA 0.083 61.425 61.300 0.070 0.000 1.418 158 I CB 0.667 38.802 38.000 0.224 0.000 1.394 158 I HN 0.673 nan 8.210 nan 0.000 0.552 159 T N 3.053 117.648 114.554 0.068 0.000 2.849 159 T HA 0.271 4.621 4.350 -0.001 0.000 0.284 159 T C -1.821 172.912 174.700 0.055 0.000 1.004 159 T CA -1.708 60.409 62.100 0.028 0.000 1.021 159 T CB 1.258 70.154 68.868 0.047 0.000 1.013 159 T HN 0.319 nan 8.240 nan 0.000 0.527 160 P HA -0.098 nan 4.420 nan 0.000 0.216 160 P C 1.458 178.759 177.300 0.001 0.000 1.150 160 P CA 1.041 64.117 63.100 -0.040 0.000 0.837 160 P CB 0.110 31.762 31.700 -0.082 0.000 0.786 161 E N 0.136 120.331 120.200 -0.008 0.000 2.017 161 E HA -0.238 4.112 4.350 -0.001 0.000 0.193 161 E C 1.902 178.506 176.600 0.007 0.000 0.997 161 E CA 1.336 57.701 56.400 -0.058 0.000 0.804 161 E CB -0.277 29.426 29.700 0.006 0.000 0.757 161 E HN 0.242 nan 8.360 nan 0.000 0.448 162 E N -0.486 119.819 120.200 0.176 0.000 2.058 162 E HA -0.245 4.105 4.350 -0.001 0.000 0.194 162 E C 1.942 178.666 176.600 0.207 0.000 0.997 162 E CA 1.434 58.007 56.400 0.288 0.000 0.801 162 E CB -0.321 29.599 29.700 0.367 0.000 0.746 162 E HN 0.365 nan 8.360 nan 0.000 0.450 163 Y N 1.063 121.384 120.300 0.034 0.000 2.165 163 Y HA -0.296 4.254 4.550 -0.001 0.000 0.286 163 Y C 2.223 178.079 175.900 -0.074 0.000 1.155 163 Y CA 1.624 59.707 58.100 -0.029 0.000 1.164 163 Y CB -0.390 38.045 38.460 -0.041 0.000 0.978 163 Y HN 0.025 nan 8.280 nan 0.000 0.513 164 A N -0.846 122.041 122.820 0.112 0.000 1.902 164 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 164 A C 1.965 179.471 177.584 -0.131 0.000 1.181 164 A CA 1.714 53.716 52.037 -0.059 0.000 0.623 164 A CB -1.333 17.557 19.000 -0.183 0.000 0.818 164 A HN 0.599 nan 8.150 nan 0.000 0.443 165 Y N -0.004 120.275 120.300 -0.034 0.000 2.181 165 Y HA -0.130 4.420 4.550 -0.001 0.000 0.288 165 Y C 2.212 178.042 175.900 -0.116 0.000 1.146 165 Y CA 1.109 59.172 58.100 -0.062 0.000 1.164 165 Y CB -0.563 37.877 38.460 -0.033 0.000 0.982 165 Y HN 0.238 nan 8.280 nan 0.000 0.515 166 I N -0.192 120.378 120.570 -0.000 0.000 2.202 166 I HA -0.308 3.861 4.170 -0.001 0.000 0.242 166 I C 2.520 178.501 176.117 -0.227 0.000 1.091 166 I CA 1.521 62.731 61.300 -0.149 0.000 1.368 166 I CB -0.406 37.441 38.000 -0.255 0.000 1.058 166 I HN 0.074 nan 8.210 nan 0.000 0.410 167 K N 1.072 121.291 120.400 -0.302 0.000 2.032 167 K HA -0.275 4.044 4.320 -0.001 0.000 0.209 167 K C 2.033 178.475 176.600 -0.263 0.000 1.048 167 K CA 2.126 58.201 56.287 -0.354 0.000 0.927 167 K CB -0.166 32.097 32.500 -0.396 0.000 0.712 167 K HN 0.155 nan 8.250 nan 0.000 0.441 168 N N 1.121 119.716 118.700 -0.174 0.000 2.120 168 N HA -0.161 4.578 4.740 -0.001 0.000 0.188 168 N C 1.220 176.649 175.510 -0.134 0.000 1.024 168 N CA 1.827 54.796 53.050 -0.134 0.000 0.852 168 N CB -0.200 38.252 38.487 -0.057 0.000 1.003 168 N HN 0.193 nan 8.380 nan 0.000 0.424 169 D N 0.292 120.626 120.400 -0.110 0.000 2.092 169 D HA -0.132 4.508 4.640 -0.001 0.000 0.193 169 D C 1.980 178.179 176.300 -0.169 0.000 0.994 169 D CA 1.459 55.385 54.000 -0.122 0.000 0.828 169 D CB -0.415 40.329 40.800 -0.093 0.000 0.963 169 D HN 0.628 nan 8.370 nan 0.000 0.450 170 I N -1.031 119.430 120.570 -0.183 0.000 2.439 170 I HA -0.168 4.002 4.170 -0.001 0.000 0.251 170 I C 2.294 178.283 176.117 -0.214 0.000 1.139 170 I CA 1.173 62.364 61.300 -0.183 0.000 1.438 170 I CB -0.374 37.526 38.000 -0.167 0.000 1.085 170 I HN -0.076 nan 8.210 nan 0.000 0.427 171 Q N 1.603 121.250 119.800 -0.255 0.000 2.083 171 Q HA -0.116 4.224 4.340 -0.001 0.000 0.198 171 Q C 2.308 178.108 176.000 -0.333 0.000 0.969 171 Q CA 1.744 57.347 55.803 -0.334 0.000 0.838 171 Q CB -0.080 28.460 28.738 -0.330 0.000 0.900 171 Q HN 0.639 nan 8.270 nan 0.000 0.436 172 I N 0.543 120.958 120.570 -0.259 0.000 2.163 172 I HA -0.303 3.866 4.170 -0.001 0.000 0.243 172 I C 1.921 177.854 176.117 -0.307 0.000 1.085 172 I CA 0.809 61.958 61.300 -0.251 0.000 1.347 172 I CB -0.208 37.668 38.000 -0.206 0.000 1.044 172 I HN 0.335 nan 8.210 nan 0.000 0.408 173 I N 0.699 121.091 120.570 -0.297 0.000 2.353 173 I HA -0.191 3.979 4.170 -0.001 0.000 0.248 173 I C 2.802 178.746 176.117 -0.288 0.000 1.119 173 I CA 1.438 62.554 61.300 -0.306 0.000 1.417 173 I CB -1.590 36.262 38.000 -0.246 0.000 1.078 173 I HN 0.168 nan 8.210 nan 0.000 0.421 174 A N 0.676 123.344 122.820 -0.255 0.000 1.902 174 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 174 A C 2.268 179.731 177.584 -0.201 0.000 1.181 174 A CA 1.596 53.509 52.037 -0.207 0.000 0.623 174 A CB -0.558 18.299 19.000 -0.238 0.000 0.818 174 A HN 0.453 nan 8.150 nan 0.000 0.443 175 E N -0.371 119.647 120.200 -0.303 0.000 2.047 175 E HA -0.047 4.302 4.350 -0.001 0.000 0.191 175 E C 2.342 178.816 176.600 -0.209 0.000 0.987 175 E CA 0.920 57.217 56.400 -0.172 0.000 0.799 175 E CB -0.274 29.316 29.700 -0.184 0.000 0.752 175 E HN 0.605 nan 8.360 nan 0.000 0.449 176 A N 1.058 123.644 122.820 -0.389 0.000 1.898 176 A HA -0.143 4.177 4.320 -0.001 0.000 0.216 176 A C 2.181 179.459 177.584 -0.510 0.000 1.181 176 A CA 1.008 52.657 52.037 -0.647 0.000 0.620 176 A CB -0.610 17.779 19.000 -1.019 0.000 0.819 176 A HN 0.125 nan 8.150 nan 0.000 0.442 177 L N -1.114 119.793 121.223 -0.526 0.000 2.046 177 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 177 L C 2.548 178.841 176.870 -0.963 0.000 1.077 177 L CA 1.059 55.404 54.840 -0.826 0.000 0.747 177 L CB -0.499 41.055 42.059 -0.841 0.000 0.896 177 L HN 0.450 nan 8.230 nan 0.000 0.432 178 L N 0.156 121.133 121.223 -0.409 0.000 2.017 178 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 178 L C 2.321 179.157 176.870 -0.056 0.000 1.073 178 L CA 1.778 56.556 54.840 -0.103 0.000 0.745 178 L CB -0.330 41.774 42.059 0.074 0.000 0.894 178 L HN 0.087 nan 8.230 nan 0.000 0.432 179 I N -0.908 119.625 120.570 -0.062 0.000 2.179 179 I HA -0.303 3.866 4.170 -0.001 0.000 0.242 179 I C 2.507 178.657 176.117 0.055 0.000 1.088 179 I CA 1.096 62.422 61.300 0.044 0.000 1.357 179 I CB -0.450 37.632 38.000 0.137 0.000 1.051 179 I HN 0.388 nan 8.210 nan 0.000 0.409 180 Q N 0.139 119.913 119.800 -0.044 0.000 2.124 180 Q HA -0.187 4.152 4.340 -0.001 0.000 0.202 180 Q C 2.282 178.346 176.000 0.107 0.000 0.977 180 Q CA 1.595 57.406 55.803 0.013 0.000 0.850 180 Q CB -0.345 28.337 28.738 -0.093 0.000 0.901 180 Q HN 0.436 nan 8.270 nan 0.000 0.429 181 F N 1.599 121.581 119.950 0.052 0.000 2.134 181 F HA -0.132 4.394 4.527 -0.001 0.000 0.299 181 F C 2.148 177.981 175.800 0.056 0.000 1.097 181 F CA 0.883 58.910 58.000 0.044 0.000 1.264 181 F CB -0.529 38.481 39.000 0.016 0.000 1.001 181 F HN -0.014 nan 8.300 nan 0.000 0.479 182 K N 0.370 120.906 120.400 0.227 0.000 2.362 182 K HA -0.090 4.230 4.320 -0.001 0.000 0.200 182 K C 1.618 178.294 176.600 0.128 0.000 1.046 182 K CA 0.711 57.086 56.287 0.146 0.000 0.952 182 K CB -0.561 32.003 32.500 0.106 0.000 0.753 182 K HN 0.452 nan 8.250 nan 0.000 0.466 183 Q N -0.619 119.270 119.800 0.149 0.000 2.403 183 Q HA 0.103 4.442 4.340 -0.001 0.000 0.203 183 Q C 0.531 176.636 176.000 0.174 0.000 0.932 183 Q CA 0.409 56.299 55.803 0.144 0.000 0.945 183 Q CB 0.528 29.364 28.738 0.162 0.000 1.045 183 Q HN 0.450 nan 8.270 nan 0.000 0.511 184 G N 0.949 109.862 108.800 0.190 0.000 2.141 184 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.242 184 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.242 184 G C -0.025 175.010 174.900 0.226 0.000 0.982 184 G CA -0.301 44.911 45.100 0.186 0.000 0.662 184 G HN 0.277 nan 8.290 nan 0.000 0.527 185 L N 1.970 123.356 121.223 0.273 0.000 2.352 185 L HA 0.430 4.769 4.340 -0.001 0.000 0.272 185 L C 0.576 177.659 176.870 0.355 0.000 1.109 185 L CA -0.084 54.923 54.840 0.278 0.000 0.952 185 L CB 0.733 42.946 42.059 0.257 0.000 1.314 185 L HN 0.297 nan 8.230 nan 0.000 0.427 186 D N -0.285 120.275 120.400 0.267 0.000 2.535 186 D HA 0.072 4.712 4.640 -0.001 0.000 0.229 186 D C 0.659 177.025 176.300 0.109 0.000 1.238 186 D CA -0.370 53.751 54.000 0.202 0.000 0.824 186 D CB 0.457 41.271 40.800 0.023 0.000 1.045 186 D HN 0.079 nan 8.370 nan 0.000 0.500 187 R N 0.450 121.028 120.500 0.131 0.000 2.541 187 R HA 0.388 4.727 4.340 -0.001 0.000 0.254 187 R C 1.531 177.867 176.300 0.061 0.000 1.130 187 R CA -0.505 55.631 56.100 0.060 0.000 1.152 187 R CB 0.385 30.719 30.300 0.056 0.000 1.222 187 R HN 0.202 nan 8.270 nan 0.000 0.579 188 M N -1.244 118.349 119.600 -0.013 0.000 2.558 188 M HA 0.052 4.532 4.480 -0.001 0.000 0.255 188 M C 0.142 176.535 176.300 0.155 0.000 1.113 188 M CA 0.852 56.137 55.300 -0.025 0.000 1.097 188 M CB 0.215 32.748 32.600 -0.111 0.000 1.426 188 M HN 0.511 nan 8.290 nan 0.000 0.488 189 T N -4.056 110.581 114.554 0.137 0.000 2.838 189 T HA 0.776 5.126 4.350 -0.001 0.000 0.292 189 T C 0.669 175.430 174.700 0.102 0.000 1.113 189 T CA -0.430 61.760 62.100 0.150 0.000 1.008 189 T CB 1.543 70.516 68.868 0.175 0.000 1.259 189 T HN 0.078 nan 8.240 nan 0.000 0.520 190 A N 0.561 123.428 122.820 0.078 0.000 1.897 190 A HA 0.294 4.614 4.320 -0.001 0.000 0.215 190 A C 2.342 179.939 177.584 0.022 0.000 1.181 190 A CA 1.784 53.846 52.037 0.042 0.000 0.620 190 A CB -1.606 17.402 19.000 0.014 0.000 0.821 190 A HN 1.206 nan 8.150 nan 0.000 0.443 191 G N -0.647 108.168 108.800 0.026 0.000 2.422 191 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.218 191 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.218 191 G C 1.793 176.694 174.900 0.002 0.000 1.146 191 G CA 1.353 46.457 45.100 0.006 0.000 0.769 191 G HN 0.482 nan 8.290 nan 0.000 0.547 192 S N 0.607 116.317 115.700 0.016 0.000 2.387 192 S HA -0.056 4.414 4.470 -0.001 0.000 0.226 192 S C 1.990 176.614 174.600 0.041 0.000 1.026 192 S CA 1.056 59.261 58.200 0.009 0.000 0.972 192 S CB -0.207 63.002 63.200 0.014 0.000 0.814 192 S HN 0.324 nan 8.310 nan 0.000 0.477 193 D N 1.121 121.564 120.400 0.072 0.000 2.149 193 D HA -0.083 4.557 4.640 -0.001 0.000 0.198 193 D C 2.132 178.522 176.300 0.151 0.000 0.990 193 D CA 1.074 55.144 54.000 0.117 0.000 0.839 193 D CB -0.385 40.489 40.800 0.122 0.000 0.948 193 D HN 0.355 nan 8.370 nan 0.000 0.460 194 S N -0.112 115.651 115.700 0.104 0.000 2.355 194 S HA -0.113 4.357 4.470 -0.001 0.000 0.222 194 S C 1.897 176.589 174.600 0.154 0.000 1.031 194 S CA 0.446 58.754 58.200 0.180 0.000 0.993 194 S CB -0.268 62.987 63.200 0.091 0.000 0.859 194 S HN 0.129 nan 8.310 nan 0.000 0.453 195 L N 2.433 123.671 121.223 0.024 0.000 2.083 195 L HA 0.020 4.360 4.340 -0.001 0.000 0.209 195 L C 2.365 179.234 176.870 -0.002 0.000 1.083 195 L CA 2.120 56.931 54.840 -0.049 0.000 0.752 195 L CB -0.865 41.103 42.059 -0.152 0.000 0.899 195 L HN 0.335 nan 8.230 nan 0.000 0.433 196 K N -0.703 119.717 120.400 0.033 0.000 2.020 196 K HA -0.185 4.135 4.320 -0.001 0.000 0.212 196 K C 1.987 178.677 176.600 0.150 0.000 1.050 196 K CA 1.702 58.023 56.287 0.057 0.000 0.929 196 K CB -0.760 31.789 32.500 0.081 0.000 0.714 196 K HN 0.477 nan 8.250 nan 0.000 0.443 197 G N 0.692 109.672 108.800 0.300 0.000 2.440 197 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.218 197 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.218 197 G C 1.348 176.554 174.900 0.510 0.000 1.154 197 G CA 0.786 46.184 45.100 0.496 0.000 0.767 197 G HN 0.434 nan 8.290 nan 0.000 0.552 198 F N 1.617 121.644 119.950 0.128 0.000 2.102 198 F HA 0.066 4.593 4.527 0.000 0.000 0.298 198 F C 2.618 178.483 175.800 0.109 0.000 1.105 198 F CA 1.652 59.625 58.000 -0.045 0.000 1.239 198 F CB -0.211 38.558 39.000 -0.385 0.000 0.991 198 F HN 0.033 nan 8.300 nan 0.000 0.474 199 K N 0.010 120.349 120.400 -0.102 0.000 2.097 199 K HA -0.180 4.140 4.320 -0.001 0.000 0.206 199 K C 1.737 178.276 176.600 -0.101 0.000 1.049 199 K CA 1.525 57.698 56.287 -0.191 0.000 0.933 199 K CB -0.389 31.985 32.500 -0.209 0.000 0.717 199 K HN 0.269 nan 8.250 nan 0.000 0.442 200 D N 1.027 121.428 120.400 0.001 0.000 2.104 200 D HA -0.153 4.487 4.640 -0.001 0.000 0.194 200 D C 1.877 178.191 176.300 0.024 0.000 0.994 200 D CA 1.131 55.154 54.000 0.038 0.000 0.830 200 D CB -0.163 40.702 40.800 0.108 0.000 0.959 200 D HN 0.190 nan 8.370 nan 0.000 0.452 201 I N 0.712 121.309 120.570 0.044 0.000 2.286 201 I HA -0.163 4.006 4.170 -0.001 0.000 0.245 201 I C 2.334 178.419 176.117 -0.053 0.000 1.104 201 I CA 0.764 62.092 61.300 0.047 0.000 1.397 201 I CB -0.150 37.957 38.000 0.178 0.000 1.072 201 I HN 0.019 nan 8.210 nan 0.000 0.417 202 I N -1.249 119.202 120.570 -0.199 0.000 3.603 202 I HA 0.171 4.341 4.170 -0.001 0.000 0.297 202 I C 0.453 176.491 176.117 -0.133 0.000 1.269 202 I CA 0.219 61.386 61.300 -0.222 0.000 1.361 202 I CB -0.294 37.448 38.000 -0.429 0.000 1.063 202 I HN 0.341 nan 8.210 nan 0.000 0.448 203 T N -2.757 111.740 114.554 -0.096 0.000 0.542 203 T HA -0.191 4.159 4.350 -0.001 0.000 0.774 203 T C 0.457 175.149 174.700 -0.013 0.000 0.992 203 T CA 0.330 62.403 62.100 -0.045 0.000 4.076 203 T CB -1.707 67.142 68.868 -0.032 0.000 2.303 203 T HN 0.373 nan 8.240 nan 0.000 0.398 204 T N 2.620 117.170 114.554 -0.007 0.000 2.720 204 T HA -0.088 4.262 4.350 -0.001 0.000 0.268 204 T C 2.024 176.774 174.700 0.084 0.000 1.037 204 T CA 1.850 63.960 62.100 0.017 0.000 1.144 204 T CB -0.262 68.597 68.868 -0.015 0.000 0.864 204 T HN 0.758 nan 8.240 nan 0.000 0.444 205 K N 0.748 121.175 120.400 0.045 0.000 2.097 205 K HA -0.057 4.263 4.320 -0.001 0.000 0.205 205 K C 2.384 179.007 176.600 0.038 0.000 1.050 205 K CA 0.998 57.311 56.287 0.044 0.000 0.938 205 K CB -0.083 32.427 32.500 0.017 0.000 0.718 205 K HN 0.251 nan 8.250 nan 0.000 0.442 206 K N 0.582 120.991 120.400 0.014 0.000 2.103 206 K HA -0.129 4.190 4.320 -0.001 0.000 0.204 206 K C 1.958 178.543 176.600 -0.025 0.000 1.052 206 K CA 0.901 57.163 56.287 -0.041 0.000 0.945 206 K CB -0.143 32.303 32.500 -0.090 0.000 0.722 206 K HN 0.008 nan 8.250 nan 0.000 0.443 207 F N 2.042 121.958 119.950 -0.057 0.000 2.065 207 F HA -0.283 4.244 4.527 -0.001 0.000 0.298 207 F C 2.266 178.136 175.800 0.117 0.000 1.112 207 F CA 2.119 60.172 58.000 0.087 0.000 1.212 207 F CB -0.146 38.924 39.000 0.116 0.000 0.975 207 F HN -0.022 nan 8.300 nan 0.000 0.476 208 K N 0.899 121.515 120.400 0.360 0.000 2.063 208 K HA -0.254 4.066 4.320 -0.001 0.000 0.208 208 K C 2.183 178.836 176.600 0.088 0.000 1.048 208 K CA 1.909 58.346 56.287 0.250 0.000 0.928 208 K CB -0.385 32.220 32.500 0.175 0.000 0.713 208 K HN 0.317 nan 8.250 nan 0.000 0.442 209 K N -0.344 120.059 120.400 0.004 0.000 2.031 209 K HA -0.067 4.253 4.320 -0.001 0.000 0.205 209 K C 1.740 178.249 176.600 -0.151 0.000 1.049 209 K CA 1.455 57.709 56.287 -0.055 0.000 0.939 209 K CB 0.027 32.486 32.500 -0.070 0.000 0.717 209 K HN 0.042 nan 8.250 nan 0.000 0.438 210 V N 0.692 120.397 119.914 -0.348 0.000 2.719 210 V HA -0.072 4.048 4.120 -0.001 0.000 0.252 210 V C 0.540 176.110 176.094 -0.874 0.000 1.065 210 V CA 1.116 63.018 62.300 -0.663 0.000 1.086 210 V CB -0.266 30.918 31.823 -1.065 0.000 0.700 210 V HN 0.176 nan 8.190 nan 0.000 0.467 211 F N 1.812 121.546 119.950 -0.360 0.000 2.449 211 F HA 0.413 4.940 4.527 -0.000 0.000 0.344 211 F C -2.232 173.529 175.800 -0.066 0.000 1.180 211 F CA -2.250 55.452 58.000 -0.498 0.000 1.209 211 F CB 0.798 39.414 39.000 -0.640 0.000 1.440 211 F HN 0.058 nan 8.300 nan 0.000 0.526 212 P HA 0.013 nan 4.420 nan 0.000 0.274 212 P C 0.106 177.598 177.300 0.320 0.000 1.237 212 P CA -0.182 63.052 63.100 0.223 0.000 0.793 212 P CB 1.227 33.031 31.700 0.172 0.000 0.977 213 T N 2.554 117.251 114.554 0.238 0.000 2.769 213 T HA 0.236 4.586 4.350 -0.001 0.000 0.293 213 T C 0.362 175.165 174.700 0.172 0.000 0.931 213 T CA -0.341 61.884 62.100 0.209 0.000 1.139 213 T CB -0.879 68.078 68.868 0.148 0.000 0.881 213 T HN 0.137 nan 8.240 nan 0.000 0.532 214 L N 4.763 126.086 121.223 0.166 0.000 2.436 214 L HA 0.323 4.662 4.340 -0.001 0.000 0.265 214 L C 1.396 178.302 176.870 0.060 0.000 1.168 214 L CA -0.841 54.064 54.840 0.109 0.000 0.815 214 L CB 0.747 42.851 42.059 0.075 0.000 1.109 214 L HN 0.745 nan 8.230 nan 0.000 0.462 215 S N 1.600 117.324 115.700 0.039 0.000 2.580 215 S HA 0.109 4.579 4.470 -0.001 0.000 0.266 215 S C 1.176 175.771 174.600 -0.008 0.000 1.354 215 S CA -0.580 57.630 58.200 0.017 0.000 1.008 215 S CB 0.671 63.878 63.200 0.011 0.000 0.898 215 S HN 0.573 nan 8.310 nan 0.000 0.555 216 L N 1.700 122.914 121.223 -0.015 0.000 2.012 216 L HA -0.049 4.290 4.340 -0.001 0.000 0.210 216 L C 2.847 179.676 176.870 -0.068 0.000 1.073 216 L CA 1.775 56.594 54.840 -0.035 0.000 0.748 216 L CB -1.282 40.762 42.059 -0.025 0.000 0.891 216 L HN 0.995 nan 8.230 nan 0.000 0.431 217 G N -0.696 108.068 108.800 -0.060 0.000 2.421 217 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.217 217 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.217 217 G C 1.533 176.362 174.900 -0.119 0.000 1.143 217 G CA 0.246 45.295 45.100 -0.085 0.000 0.784 217 G HN 0.143 nan 8.290 nan 0.000 0.541 218 L N 0.960 122.136 121.223 -0.079 0.000 2.027 218 L HA 0.044 4.384 4.340 -0.001 0.000 0.206 218 L C 2.276 179.078 176.870 -0.113 0.000 1.074 218 L CA 2.254 57.050 54.840 -0.075 0.000 0.745 218 L CB -0.558 41.487 42.059 -0.023 0.000 0.898 218 L HN 0.262 nan 8.230 nan 0.000 0.433 219 D N -0.907 119.430 120.400 -0.106 0.000 2.144 219 D HA -0.249 4.390 4.640 -0.001 0.000 0.199 219 D C 2.263 178.424 176.300 -0.231 0.000 0.984 219 D CA 1.210 55.132 54.000 -0.131 0.000 0.834 219 D CB 0.001 40.748 40.800 -0.089 0.000 0.955 219 D HN 0.228 nan 8.370 nan 0.000 0.465 220 K N 0.195 120.424 120.400 -0.285 0.000 2.063 220 K HA -0.213 4.106 4.320 -0.001 0.000 0.208 220 K C 2.079 178.115 176.600 -0.941 0.000 1.048 220 K CA 1.380 57.380 56.287 -0.479 0.000 0.928 220 K CB -0.060 32.210 32.500 -0.383 0.000 0.713 220 K HN 0.166 nan 8.250 nan 0.000 0.442 221 E N -0.191 119.550 120.200 -0.766 0.000 2.047 221 E HA -0.156 4.194 4.350 -0.001 0.000 0.191 221 E C 1.886 178.124 176.600 -0.604 0.000 0.987 221 E CA 1.224 57.094 56.400 -0.884 0.000 0.799 221 E CB 0.151 29.627 29.700 -0.374 0.000 0.752 221 E HN 0.101 nan 8.360 nan 0.000 0.449 222 V N 1.054 120.795 119.914 -0.288 0.000 2.282 222 V HA -0.313 3.807 4.120 -0.001 0.000 0.249 222 V C 2.302 178.303 176.094 -0.156 0.000 1.057 222 V CA 2.189 64.426 62.300 -0.106 0.000 1.032 222 V CB -0.507 31.284 31.823 -0.055 0.000 0.645 222 V HN 0.261 nan 8.190 nan 0.000 0.447 223 R N -1.415 118.938 120.500 -0.244 0.000 2.193 223 R HA -0.144 4.196 4.340 -0.001 0.000 0.229 223 R C 2.213 178.475 176.300 -0.063 0.000 1.110 223 R CA 1.415 57.443 56.100 -0.119 0.000 0.988 223 R CB -0.435 29.782 30.300 -0.138 0.000 0.871 223 R HN 0.634 nan 8.270 nan 0.000 0.458 224 Y N -0.452 119.699 120.300 -0.248 0.000 2.315 224 Y HA -0.214 4.336 4.550 -0.000 0.000 0.288 224 Y C 2.224 178.079 175.900 -0.076 0.000 1.154 224 Y CA 0.380 58.282 58.100 -0.330 0.000 1.229 224 Y CB 0.077 37.929 38.460 -1.014 0.000 0.980 224 Y HN 0.152 nan 8.280 nan 0.000 0.540 225 A N -1.648 121.252 122.820 0.134 0.000 2.348 225 A HA 0.021 4.341 4.320 -0.001 0.000 0.224 225 A C -0.216 177.427 177.584 0.097 0.000 1.227 225 A CA -0.232 51.885 52.037 0.133 0.000 0.885 225 A CB -0.373 18.694 19.000 0.112 0.000 0.933 225 A HN 0.341 nan 8.150 nan 0.000 0.506 226 Y N 1.988 122.266 120.300 -0.037 0.000 2.486 226 Y HA 0.560 5.109 4.550 -0.000 0.000 0.348 226 Y C 0.309 176.214 175.900 0.009 0.000 1.000 226 Y CA -0.995 57.087 58.100 -0.030 0.000 1.253 226 Y CB -0.105 38.343 38.460 -0.021 0.000 1.140 226 Y HN 0.249 nan 8.280 nan 0.000 0.526 227 R N 2.717 123.136 120.500 -0.136 0.000 2.905 227 R HA 0.693 5.032 4.340 -0.001 0.000 0.260 227 R C 0.008 176.194 176.300 -0.190 0.000 1.086 227 R CA -0.673 55.309 56.100 -0.198 0.000 0.978 227 R CB 1.588 31.855 30.300 -0.054 0.000 1.215 227 R HN 0.790 nan 8.270 nan 0.000 0.480 228 G N -0.549 108.202 108.800 -0.081 0.000 3.134 228 G HA2 0.467 4.427 3.960 -0.001 0.000 0.158 228 G HA3 0.467 4.427 3.960 -0.001 0.000 0.158 228 G C -0.403 174.589 174.900 0.152 0.000 1.334 228 G CA -0.482 44.644 45.100 0.043 0.000 1.001 228 G HN 0.544 nan 8.290 nan 0.000 0.600 229 G N -1.122 107.801 108.800 0.205 0.000 2.507 229 G HA2 0.412 4.371 3.960 -0.001 0.000 0.271 229 G HA3 0.412 4.371 3.960 -0.001 0.000 0.271 229 G C -1.068 173.997 174.900 0.275 0.000 1.189 229 G CA -0.499 44.755 45.100 0.257 0.000 0.859 229 G HN 0.340 nan 8.290 nan 0.000 0.542 230 F N 1.916 121.943 119.950 0.128 0.000 2.434 230 F HA 0.432 4.959 4.527 -0.001 0.000 0.358 230 F C 0.267 176.108 175.800 0.067 0.000 1.136 230 F CA -0.526 57.525 58.000 0.084 0.000 1.157 230 F CB 0.534 39.513 39.000 -0.035 0.000 1.167 230 F HN 0.199 nan 8.300 nan 0.000 0.539 231 T N 6.347 120.725 114.554 -0.293 0.000 2.809 231 T HA 0.284 4.634 4.350 -0.001 0.000 0.296 231 T C -1.703 172.788 174.700 -0.349 0.000 1.015 231 T CA -0.355 61.564 62.100 -0.302 0.000 0.954 231 T CB 0.321 69.174 68.868 -0.025 0.000 0.950 231 T HN 0.620 nan 8.240 nan 0.000 0.450 232 W N 5.180 125.958 121.300 -0.870 0.000 3.259 232 W HA 0.642 5.302 4.660 -0.001 0.000 0.331 232 W C -2.515 173.753 176.519 -0.418 0.000 1.144 232 W CA -1.204 55.747 57.345 -0.656 0.000 1.227 232 W CB 1.061 29.821 29.460 -1.167 0.000 1.371 232 W HN 0.489 nan 8.180 nan 0.000 0.491 233 L N 6.920 127.726 121.223 -0.694 0.000 2.296 233 L HA 0.470 4.810 4.340 -0.001 0.000 0.286 233 L C -0.117 176.015 176.870 -1.231 0.000 1.023 233 L CA -0.388 54.075 54.840 -0.629 0.000 0.812 233 L CB 0.915 42.912 42.059 -0.103 0.000 1.223 233 L HN 0.517 nan 8.230 nan 0.000 0.421 234 N N 3.104 121.021 118.700 -1.305 0.000 2.440 234 N HA -0.076 4.664 4.740 -0.001 0.000 0.265 234 N C 0.524 175.882 175.510 -0.253 0.000 1.239 234 N CA 0.322 52.873 53.050 -0.831 0.000 0.909 234 N CB 0.681 38.978 38.487 -0.316 0.000 1.066 234 N HN 0.648 nan 8.380 nan 0.000 0.474 235 D N 2.538 122.872 120.400 -0.109 0.000 2.149 235 D HA -0.197 4.443 4.640 -0.001 0.000 0.198 235 D C 1.617 177.890 176.300 -0.046 0.000 0.990 235 D CA 1.118 55.102 54.000 -0.026 0.000 0.839 235 D CB 0.041 40.875 40.800 0.056 0.000 0.948 235 D HN 0.750 nan 8.370 nan 0.000 0.460 236 R N -0.555 119.878 120.500 -0.112 0.000 2.328 236 R HA -0.033 4.307 4.340 -0.001 0.000 0.207 236 R C 1.285 177.343 176.300 -0.405 0.000 1.056 236 R CA 0.881 56.825 56.100 -0.259 0.000 1.016 236 R CB -0.510 29.576 30.300 -0.355 0.000 0.872 236 R HN 0.178 nan 8.270 nan 0.000 0.471 237 F N 0.757 120.661 119.950 -0.078 0.000 2.704 237 F HA 0.281 4.807 4.527 -0.000 0.000 0.304 237 F C 0.672 176.457 175.800 -0.026 0.000 1.094 237 F CA -0.720 57.244 58.000 -0.061 0.000 1.275 237 F CB 0.508 39.424 39.000 -0.140 0.000 1.073 237 F HN -0.143 nan 8.300 nan 0.000 0.586 238 K N 2.018 122.479 120.400 0.102 0.000 2.447 238 K HA -0.066 4.254 4.320 -0.001 0.000 0.281 238 K C 0.479 177.131 176.600 0.087 0.000 1.031 238 K CA 0.605 56.940 56.287 0.081 0.000 1.019 238 K CB 0.100 32.622 32.500 0.036 0.000 0.918 238 K HN 0.336 nan 8.250 nan 0.000 0.476 239 E N 0.973 121.234 120.200 0.101 0.000 3.547 239 E HA -0.248 4.102 4.350 -0.001 0.000 0.300 239 E C -0.806 175.863 176.600 0.115 0.000 0.857 239 E CA 1.049 57.499 56.400 0.083 0.000 1.039 239 E CB -0.442 29.282 29.700 0.040 0.000 1.524 239 E HN 0.585 nan 8.360 nan 0.000 0.457 240 K N 1.296 121.791 120.400 0.159 0.000 2.172 240 K HA 0.282 4.601 4.320 -0.001 0.000 0.276 240 K C -0.047 176.691 176.600 0.230 0.000 1.013 240 K CA -0.292 56.098 56.287 0.171 0.000 0.913 240 K CB 0.972 33.568 32.500 0.159 0.000 1.055 240 K HN 0.096 nan 8.250 nan 0.000 0.461 241 E N 2.627 122.950 120.200 0.205 0.000 2.324 241 E HA 0.098 4.448 4.350 -0.001 0.000 0.271 241 E C -0.208 176.544 176.600 0.253 0.000 1.028 241 E CA 0.127 56.669 56.400 0.236 0.000 0.890 241 E CB 0.521 30.336 29.700 0.191 0.000 1.004 241 E HN 0.309 nan 8.360 nan 0.000 0.431 242 I N 2.106 122.854 120.570 0.298 0.000 2.525 242 I HA 0.279 4.449 4.170 -0.001 0.000 0.301 242 I C 1.122 177.403 176.117 0.273 0.000 0.992 242 I CA -0.516 60.973 61.300 0.315 0.000 1.162 242 I CB 1.716 39.938 38.000 0.371 0.000 1.332 242 I HN 0.590 nan 8.210 nan 0.000 0.458 243 G N 3.736 112.673 108.800 0.229 0.000 3.022 243 G HA2 0.185 4.145 3.960 -0.001 0.000 0.157 243 G HA3 0.185 4.145 3.960 -0.001 0.000 0.157 243 G C -0.104 174.922 174.900 0.209 0.000 1.691 243 G CA -0.364 44.838 45.100 0.170 0.000 1.079 243 G HN 0.629 nan 8.290 nan 0.000 0.549 244 E N -0.172 120.082 120.200 0.091 0.000 2.373 244 E HA 0.461 4.810 4.350 -0.001 0.000 0.267 244 E C 0.177 176.616 176.600 -0.268 0.000 1.032 244 E CA 0.396 56.772 56.400 -0.039 0.000 0.889 244 E CB 1.056 30.757 29.700 0.002 0.000 0.984 244 E HN 0.564 nan 8.360 nan 0.000 0.425 245 G N 1.340 109.607 108.800 -0.890 0.000 2.606 245 G HA2 0.570 4.530 3.960 -0.001 0.000 0.300 245 G HA3 0.570 4.530 3.960 -0.001 0.000 0.300 245 G C -1.226 172.921 174.900 -1.255 0.000 1.360 245 G CA -0.780 43.614 45.100 -1.177 0.000 0.783 245 G HN 0.462 nan 8.290 nan 0.000 0.484 246 M N -1.184 118.031 119.600 -0.641 0.000 2.578 246 M HA 0.808 5.287 4.480 -0.001 0.000 0.276 246 M C -1.888 174.326 176.300 -0.143 0.000 1.245 246 M CA -1.021 54.093 55.300 -0.311 0.000 0.871 246 M CB 2.204 34.635 32.600 -0.281 0.000 1.722 246 M HN 0.413 nan 8.290 nan 0.000 0.473 247 V N 2.120 121.913 119.914 -0.203 0.000 2.531 247 V HA 0.610 4.730 4.120 -0.001 0.000 0.301 247 V C -1.377 174.554 176.094 -0.272 0.000 1.034 247 V CA -0.316 61.861 62.300 -0.205 0.000 0.865 247 V CB 1.766 33.449 31.823 -0.234 0.000 0.995 247 V HN 0.748 nan 8.190 nan 0.000 0.424 248 F N 2.608 122.677 119.950 0.199 0.000 2.480 248 F HA 0.651 5.178 4.527 -0.001 0.000 0.329 248 F C 0.135 176.225 175.800 0.483 0.000 1.091 248 F CA -0.446 57.763 58.000 0.349 0.000 0.972 248 F CB 1.787 40.986 39.000 0.331 0.000 1.150 248 F HN 0.439 nan 8.300 nan 0.000 0.467 249 D N 2.125 122.869 120.400 0.574 0.000 2.936 249 D HA 0.272 4.912 4.640 -0.001 0.000 0.238 249 D C -1.172 175.166 176.300 0.063 0.000 1.248 249 D CA -0.275 53.910 54.000 0.309 0.000 0.903 249 D CB 2.526 43.443 40.800 0.195 0.000 1.544 249 D HN 0.233 nan 8.370 nan 0.000 0.543 250 V N 3.700 123.420 119.914 -0.322 0.000 2.599 250 V HA 0.010 4.130 4.120 -0.001 0.000 0.300 250 V C 0.794 176.788 176.094 -0.167 0.000 1.034 250 V CA -0.296 61.713 62.300 -0.484 0.000 1.115 250 V CB 0.274 31.674 31.823 -0.706 0.000 0.934 250 V HN 0.468 nan 8.190 nan 0.000 0.485 251 N N 3.583 122.224 118.700 -0.098 0.000 2.406 251 N HA 0.052 4.791 4.740 -0.001 0.000 0.274 251 N C 0.412 175.901 175.510 -0.035 0.000 1.249 251 N CA 0.256 53.289 53.050 -0.028 0.000 0.951 251 N CB 0.503 39.000 38.487 0.017 0.000 1.241 251 N HN 0.818 nan 8.380 nan 0.000 0.485 252 S N 0.829 116.515 115.700 -0.024 0.000 3.477 252 S HA -0.176 4.294 4.470 -0.001 0.000 0.426 252 S C 1.150 175.754 174.600 0.006 0.000 0.874 252 S CA -0.056 58.143 58.200 -0.001 0.000 1.341 252 S CB -0.961 62.252 63.200 0.022 0.000 0.917 252 S HN 0.568 nan 8.310 nan 0.000 0.607 253 L N 2.249 123.469 121.223 -0.005 0.000 1.970 253 L HA -0.066 4.274 4.340 -0.001 0.000 0.212 253 L C 1.854 178.838 176.870 0.191 0.000 1.071 253 L CA 1.989 56.858 54.840 0.048 0.000 0.751 253 L CB -0.600 41.499 42.059 0.067 0.000 0.889 253 L HN 0.758 nan 8.230 nan 0.000 0.432 254 Y N -0.482 119.780 120.300 -0.063 0.000 2.145 254 Y HA -0.172 4.378 4.550 -0.001 0.000 0.286 254 Y C -0.081 175.785 175.900 -0.058 0.000 1.145 254 Y CA 0.832 58.871 58.100 -0.102 0.000 1.148 254 Y CB -1.565 36.770 38.460 -0.209 0.000 0.981 254 Y HN 0.305 nan 8.280 nan 0.000 0.507 255 P HA -0.199 nan 4.420 nan 0.000 0.216 255 P C 1.309 178.678 177.300 0.115 0.000 1.150 255 P CA 2.101 65.267 63.100 0.111 0.000 0.837 255 P CB -0.130 31.645 31.700 0.124 0.000 0.786 256 A N -0.358 122.513 122.820 0.085 0.000 1.940 256 A HA -0.249 4.071 4.320 -0.001 0.000 0.219 256 A C 2.210 179.853 177.584 0.099 0.000 1.176 256 A CA 1.526 53.613 52.037 0.084 0.000 0.631 256 A CB -1.165 17.852 19.000 0.029 0.000 0.814 256 A HN 0.113 nan 8.150 nan 0.000 0.446 257 Q N -0.556 119.274 119.800 0.050 0.000 2.079 257 Q HA -0.081 4.258 4.340 -0.001 0.000 0.200 257 Q C 2.127 178.114 176.000 -0.020 0.000 0.974 257 Q CA 1.627 57.422 55.803 -0.014 0.000 0.840 257 Q CB -0.561 28.176 28.738 -0.001 0.000 0.898 257 Q HN 0.792 nan 8.270 nan 0.000 0.430 258 M N -0.967 118.636 119.600 0.004 0.000 2.213 258 M HA -0.173 4.306 4.480 -0.001 0.000 0.263 258 M C 1.923 178.340 176.300 0.194 0.000 1.062 258 M CA 1.313 56.603 55.300 -0.016 0.000 1.105 258 M CB -0.366 32.033 32.600 -0.335 0.000 1.385 258 M HN 0.127 nan 8.290 nan 0.000 0.417 259 Y N -0.107 120.238 120.300 0.076 0.000 2.242 259 Y HA -0.172 4.377 4.550 -0.000 0.000 0.291 259 Y C 2.068 178.007 175.900 0.066 0.000 1.137 259 Y CA 1.563 59.735 58.100 0.119 0.000 1.181 259 Y CB 0.361 38.883 38.460 0.103 0.000 0.989 259 Y HN 0.109 nan 8.280 nan 0.000 0.527 260 S N -1.125 114.624 115.700 0.083 0.000 2.589 260 S HA 0.245 4.715 4.470 -0.001 0.000 0.235 260 S C 0.106 174.598 174.600 -0.179 0.000 1.051 260 S CA -0.423 57.761 58.200 -0.026 0.000 0.978 260 S CB 0.450 63.670 63.200 0.034 0.000 0.929 260 S HN 0.043 nan 8.310 nan 0.000 0.523 261 R N 1.246 121.576 120.500 -0.283 0.000 2.573 261 R HA 0.410 4.750 4.340 -0.001 0.000 0.272 261 R C -0.590 175.527 176.300 -0.306 0.000 1.009 261 R CA -0.911 54.830 56.100 -0.598 0.000 1.059 261 R CB 0.373 29.927 30.300 -1.243 0.000 1.112 261 R HN 0.140 nan 8.270 nan 0.000 0.517 262 L N 2.518 123.597 121.223 -0.240 0.000 2.433 262 L HA 0.217 4.557 4.340 -0.001 0.000 0.275 262 L C -0.728 176.234 176.870 0.153 0.000 1.128 262 L CA 0.708 55.570 54.840 0.037 0.000 0.875 262 L CB -0.072 42.075 42.059 0.147 0.000 1.171 262 L HN 0.369 nan 8.230 nan 0.000 0.463 263 L N 7.175 128.451 121.223 0.089 0.000 2.388 263 L HA 0.654 4.994 4.340 -0.001 0.000 0.264 263 L C -2.291 174.603 176.870 0.040 0.000 0.998 263 L CA -1.894 52.996 54.840 0.083 0.000 0.817 263 L CB 2.495 44.656 42.059 0.171 0.000 1.338 263 L HN 0.476 nan 8.230 nan 0.000 0.414 264 P HA 0.288 nan 4.420 nan 0.000 0.279 264 P C -1.822 175.671 177.300 0.322 0.000 1.252 264 P CA -0.108 62.998 63.100 0.009 0.000 0.811 264 P CB 1.114 32.646 31.700 -0.280 0.000 1.035 265 Y N -1.925 118.456 120.300 0.135 0.000 2.670 265 Y HA 0.638 5.188 4.550 -0.000 0.000 0.334 265 Y C 0.142 176.065 175.900 0.037 0.000 1.185 265 Y CA -0.455 57.593 58.100 -0.087 0.000 1.053 265 Y CB 0.445 38.669 38.460 -0.393 0.000 1.298 265 Y HN 0.918 nan 8.280 nan 0.000 0.459 266 G N 1.259 110.028 108.800 -0.052 0.000 2.698 266 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.233 266 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.233 266 G C -1.042 173.987 174.900 0.215 0.000 1.352 266 G CA 0.060 45.164 45.100 0.007 0.000 0.879 266 G HN 1.048 nan 8.290 nan 0.000 0.567 267 E N 1.563 121.853 120.200 0.150 0.000 2.259 267 E HA 0.580 4.930 4.350 -0.001 0.000 0.281 267 E C -1.497 175.187 176.600 0.140 0.000 1.027 267 E CA -1.409 55.096 56.400 0.176 0.000 0.838 267 E CB 0.942 30.714 29.700 0.120 0.000 1.066 267 E HN 0.455 nan 8.360 nan 0.000 0.401 268 P HA 0.202 nan 4.420 nan 0.000 0.276 268 P C -0.537 176.674 177.300 -0.149 0.000 1.244 268 P CA -0.130 62.827 63.100 -0.239 0.000 0.801 268 P CB 0.812 32.111 31.700 -0.668 0.000 1.006 269 I N 0.918 121.361 120.570 -0.213 0.000 2.377 269 I HA 0.203 4.372 4.170 -0.001 0.000 0.293 269 I C 0.209 176.264 176.117 -0.103 0.000 0.987 269 I CA -1.288 59.896 61.300 -0.194 0.000 1.185 269 I CB 1.920 39.692 38.000 -0.381 0.000 1.341 269 I HN -0.007 nan 8.210 nan 0.000 0.455 270 V N 7.035 126.903 119.914 -0.077 0.000 2.508 270 V HA 0.121 4.241 4.120 -0.001 0.000 0.281 270 V C -0.139 175.962 176.094 0.012 0.000 1.041 270 V CA 0.022 62.279 62.300 -0.073 0.000 1.016 270 V CB 0.148 31.940 31.823 -0.051 0.000 0.984 270 V HN 0.523 nan 8.190 nan 0.000 0.478 271 F N 2.777 122.733 119.950 0.010 0.000 2.579 271 F HA 0.859 5.386 4.527 -0.001 0.000 0.324 271 F C -0.238 175.587 175.800 0.042 0.000 1.058 271 F CA -1.184 56.818 58.000 0.003 0.000 0.944 271 F CB 1.299 40.294 39.000 -0.009 0.000 1.245 271 F HN 0.292 nan 8.300 nan 0.000 0.477 272 E N 1.051 121.400 120.200 0.248 0.000 2.202 272 E HA 0.564 4.914 4.350 -0.001 0.000 0.272 272 E C 0.508 177.268 176.600 0.266 0.000 0.951 272 E CA 0.161 56.662 56.400 0.168 0.000 0.813 272 E CB 1.399 31.154 29.700 0.092 0.000 1.151 272 E HN 1.107 nan 8.360 nan 0.000 0.398 273 G N 2.629 111.552 108.800 0.204 0.000 2.539 273 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.256 273 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.256 273 G C -0.173 174.909 174.900 0.303 0.000 1.233 273 G CA 0.211 45.428 45.100 0.196 0.000 0.936 273 G HN 0.508 nan 8.290 nan 0.000 0.571 274 K N -0.060 120.412 120.400 0.120 0.000 2.249 274 K HA 0.467 4.787 4.320 -0.001 0.000 0.280 274 K C 0.259 176.738 176.600 -0.201 0.000 1.033 274 K CA -0.652 55.590 56.287 -0.075 0.000 0.946 274 K CB 0.484 32.698 32.500 -0.477 0.000 1.005 274 K HN 0.659 nan 8.250 nan 0.000 0.469 275 Y N 3.646 123.643 120.300 -0.505 0.000 2.810 275 Y HA 0.014 4.564 4.550 -0.001 0.000 0.332 275 Y C -0.812 174.720 175.900 -0.613 0.000 1.243 275 Y CA 0.209 57.654 58.100 -1.091 0.000 1.537 275 Y CB 0.483 38.146 38.460 -1.329 0.000 1.265 275 Y HN 0.205 nan 8.280 nan 0.000 0.572 276 V N 8.426 127.634 119.914 -1.177 0.000 2.398 276 V HA 0.004 4.123 4.120 -0.001 0.000 0.286 276 V C -0.202 175.211 176.094 -1.134 0.000 1.026 276 V CA -1.285 60.521 62.300 -0.823 0.000 0.868 276 V CB 1.031 32.556 31.823 -0.496 0.000 0.982 276 V HN 0.949 nan 8.190 nan 0.000 0.443 277 W N 5.889 126.745 121.300 -0.740 0.000 2.476 277 W HA 0.014 4.674 4.660 -0.000 0.000 0.338 277 W C -0.675 175.672 176.519 -0.287 0.000 1.328 277 W CA 0.446 57.563 57.345 -0.381 0.000 1.300 277 W CB 0.489 29.891 29.460 -0.096 0.000 1.252 277 W HN 0.671 nan 8.180 nan 0.000 0.568 278 D N 5.565 125.404 120.400 -0.935 0.000 2.402 278 D HA 0.018 4.658 4.640 -0.001 0.000 0.252 278 D C 1.218 176.899 176.300 -1.032 0.000 1.294 278 D CA -0.295 53.220 54.000 -0.808 0.000 0.948 278 D CB 0.918 41.499 40.800 -0.365 0.000 1.202 278 D HN 0.631 nan 8.370 nan 0.000 0.561 279 E N 1.961 121.484 120.200 -1.129 0.000 2.209 279 E HA -0.214 4.135 4.350 -0.001 0.000 0.196 279 E C 0.127 176.540 176.600 -0.310 0.000 0.993 279 E CA 0.944 56.916 56.400 -0.713 0.000 0.819 279 E CB 0.170 29.727 29.700 -0.238 0.000 0.745 279 E HN 0.275 nan 8.360 nan 0.000 0.477 280 D N -0.274 119.994 120.400 -0.221 0.000 2.289 280 D HA -0.037 4.603 4.640 -0.001 0.000 0.207 280 D C -0.192 175.929 176.300 -0.298 0.000 0.966 280 D CA 0.808 54.708 54.000 -0.166 0.000 0.868 280 D CB 0.125 40.894 40.800 -0.052 0.000 0.943 280 D HN 0.293 nan 8.370 nan 0.000 0.514 281 Y N -0.090 120.115 120.300 -0.159 0.000 2.562 281 Y HA 0.240 4.789 4.550 -0.000 0.000 0.363 281 Y C -1.768 174.151 175.900 0.031 0.000 0.991 281 Y CA -1.735 56.336 58.100 -0.048 0.000 1.121 281 Y CB 1.604 40.055 38.460 -0.014 0.000 1.159 281 Y HN -0.075 nan 8.280 nan 0.000 0.651 282 P HA 0.006 nan 4.420 nan 0.000 0.240 282 P C -0.023 177.466 177.300 0.316 0.000 1.190 282 P CA 0.876 64.090 63.100 0.189 0.000 0.781 282 P CB 1.052 32.877 31.700 0.208 0.000 0.931 283 L N 1.001 122.345 121.223 0.203 0.000 2.334 283 L HA 0.498 4.838 4.340 -0.001 0.000 0.272 283 L C 0.659 177.737 176.870 0.347 0.000 1.020 283 L CA -0.893 54.020 54.840 0.121 0.000 0.812 283 L CB 1.289 43.157 42.059 -0.318 0.000 1.264 283 L HN 0.139 nan 8.230 nan 0.000 0.439 284 H N 1.120 120.354 119.070 0.273 0.000 3.014 284 H HA 0.539 5.095 4.556 -0.001 0.000 0.337 284 H C -1.743 173.897 175.328 0.521 0.000 1.320 284 H CA -0.937 55.370 56.048 0.433 0.000 1.128 284 H CB 1.745 31.493 29.762 -0.023 0.000 1.862 284 H HN 0.438 nan 8.280 nan 0.000 0.536 285 I N 1.751 122.701 120.570 0.633 0.000 2.406 285 I HA 0.183 4.352 4.170 -0.001 0.000 0.290 285 I C -0.540 175.896 176.117 0.531 0.000 0.999 285 I CA -0.577 60.981 61.300 0.430 0.000 1.124 285 I CB 2.044 40.334 38.000 0.484 0.000 1.289 285 I HN 0.456 nan 8.210 nan 0.000 0.441 286 Q N 5.545 125.589 119.800 0.406 0.000 2.333 286 Q HA 0.288 4.628 4.340 -0.001 0.000 0.267 286 Q C -1.015 175.023 176.000 0.063 0.000 1.012 286 Q CA -0.525 55.505 55.803 0.377 0.000 0.824 286 Q CB 1.276 30.321 28.738 0.512 0.000 1.290 286 Q HN 0.605 nan 8.270 nan 0.000 0.449 287 H N 5.428 124.251 119.070 -0.412 0.000 2.723 287 H HA 0.468 5.024 4.556 -0.001 0.000 0.294 287 H C -0.566 174.478 175.328 -0.474 0.000 1.079 287 H CA -0.598 54.872 56.048 -0.963 0.000 1.411 287 H CB 0.424 29.142 29.762 -1.741 0.000 1.439 287 H HN 0.714 nan 8.280 nan 0.000 0.474 288 I N 2.078 122.417 120.570 -0.385 0.000 2.892 288 I HA 0.571 4.741 4.170 -0.001 0.000 0.306 288 I C -1.078 174.819 176.117 -0.367 0.000 1.078 288 I CA -1.316 59.736 61.300 -0.414 0.000 1.032 288 I CB 2.575 40.347 38.000 -0.380 0.000 1.229 288 I HN 0.449 nan 8.210 nan 0.000 0.435 289 R N 2.858 123.160 120.500 -0.330 0.000 2.599 289 R HA 0.795 5.135 4.340 -0.001 0.000 0.295 289 R C -1.152 175.057 176.300 -0.150 0.000 0.963 289 R CA -0.479 55.509 56.100 -0.188 0.000 0.883 289 R CB 1.968 32.172 30.300 -0.160 0.000 1.171 289 R HN 1.054 nan 8.270 nan 0.000 0.450 290 C N -0.582 118.682 119.300 -0.060 0.000 3.295 290 C HA 0.556 5.016 4.460 -0.001 0.000 0.341 290 C C -1.151 173.874 174.990 0.059 0.000 1.418 290 C CA -1.006 58.003 59.018 -0.015 0.000 1.240 290 C CB 1.672 29.390 27.740 -0.037 0.000 1.562 290 C HN 0.821 nan 8.230 nan 0.000 0.457 291 E N 0.168 120.420 120.200 0.086 0.000 2.244 291 E HA 0.823 5.173 4.350 -0.001 0.000 0.266 291 E C -1.241 175.481 176.600 0.204 0.000 0.914 291 E CA -0.274 56.159 56.400 0.054 0.000 0.794 291 E CB 2.261 31.983 29.700 0.037 0.000 1.210 291 E HN 0.682 nan 8.360 nan 0.000 0.414 292 F N -0.909 119.110 119.950 0.115 0.000 2.662 292 F HA 0.742 5.269 4.527 -0.000 0.000 0.312 292 F C -1.034 174.916 175.800 0.251 0.000 1.113 292 F CA -1.143 56.925 58.000 0.114 0.000 0.951 292 F CB 1.678 40.605 39.000 -0.122 0.000 1.344 292 F HN 0.258 nan 8.300 nan 0.000 0.462 293 E N 1.563 122.109 120.200 0.576 0.000 2.291 293 E HA 0.468 4.817 4.350 -0.001 0.000 0.276 293 E C -1.894 174.983 176.600 0.462 0.000 0.896 293 E CA -0.730 55.961 56.400 0.484 0.000 0.774 293 E CB 1.939 31.872 29.700 0.387 0.000 1.227 293 E HN 0.869 nan 8.360 nan 0.000 0.413 294 L N 3.633 125.073 121.223 0.362 0.000 2.499 294 L HA 0.218 4.558 4.340 -0.001 0.000 0.273 294 L C -0.313 176.530 176.870 -0.044 0.000 1.195 294 L CA 0.596 55.376 54.840 -0.100 0.000 0.882 294 L CB 0.194 42.196 42.059 -0.094 0.000 1.133 294 L HN 0.503 nan 8.230 nan 0.000 0.483 295 K N 3.910 124.212 120.400 -0.162 0.000 2.355 295 K HA 0.073 4.393 4.320 -0.001 0.000 0.270 295 K C -0.101 176.529 176.600 0.051 0.000 1.003 295 K CA -0.160 56.084 56.287 -0.072 0.000 0.957 295 K CB 0.395 32.741 32.500 -0.257 0.000 0.939 295 K HN 0.631 nan 8.250 nan 0.000 0.482 296 E N 0.510 120.751 120.200 0.069 0.000 2.376 296 E HA 0.026 4.376 4.350 -0.001 0.000 0.266 296 E C 0.485 177.078 176.600 -0.012 0.000 1.009 296 E CA 0.598 57.030 56.400 0.053 0.000 0.902 296 E CB 0.309 30.033 29.700 0.041 0.000 0.972 296 E HN 0.763 nan 8.360 nan 0.000 0.439 297 G N 3.355 112.076 108.800 -0.132 0.000 2.143 297 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.249 297 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.249 297 G C -0.683 173.539 174.900 -1.130 0.000 0.981 297 G CA 0.235 44.934 45.100 -0.668 0.000 0.665 297 G HN 0.506 nan 8.290 nan 0.000 0.528 298 Y N -0.464 119.571 120.300 -0.442 0.000 2.429 298 Y HA 0.665 5.214 4.550 -0.001 0.000 0.342 298 Y C 1.026 176.871 175.900 -0.091 0.000 1.004 298 Y CA -1.148 56.715 58.100 -0.394 0.000 1.075 298 Y CB 1.259 39.418 38.460 -0.503 0.000 1.214 298 Y HN 0.113 nan 8.280 nan 0.000 0.455 299 I N 6.227 126.863 120.570 0.110 0.000 2.588 299 I HA 0.129 4.299 4.170 -0.001 0.000 0.283 299 I C -2.043 174.015 176.117 -0.099 0.000 1.119 299 I CA -1.809 59.445 61.300 -0.077 0.000 1.419 299 I CB 0.804 38.618 38.000 -0.310 0.000 1.394 299 I HN 0.305 nan 8.210 nan 0.000 0.562 300 P HA 0.043 nan 4.420 nan 0.000 0.271 300 P C 0.187 177.445 177.300 -0.071 0.000 1.216 300 P CA -0.067 63.006 63.100 -0.044 0.000 0.776 300 P CB 0.952 32.767 31.700 0.193 0.000 0.881 301 T N -1.128 113.529 114.554 0.171 0.000 2.975 301 T HA 0.206 4.556 4.350 -0.001 0.000 0.261 301 T C 0.695 175.577 174.700 0.303 0.000 0.984 301 T CA 0.007 62.137 62.100 0.050 0.000 0.911 301 T CB 0.137 68.867 68.868 -0.229 0.000 1.127 301 T HN 0.117 nan 8.240 nan 0.000 0.514 302 I N 3.717 124.447 120.570 0.266 0.000 2.321 302 I HA 0.443 4.612 4.170 -0.001 0.000 0.291 302 I C -0.218 175.891 176.117 -0.013 0.000 0.998 302 I CA -0.696 60.571 61.300 -0.055 0.000 1.227 302 I CB 1.088 38.698 38.000 -0.650 0.000 1.368 302 I HN 0.544 nan 8.210 nan 0.000 0.466 303 Q N 6.670 126.377 119.800 -0.154 0.000 2.375 303 Q HA 0.790 5.130 4.340 -0.001 0.000 0.271 303 Q C -1.557 174.347 176.000 -0.160 0.000 1.074 303 Q CA -0.795 54.848 55.803 -0.267 0.000 0.808 303 Q CB 2.890 31.280 28.738 -0.579 0.000 1.327 303 Q HN 0.512 nan 8.270 nan 0.000 0.441 304 I N 2.206 122.704 120.570 -0.119 0.000 2.410 304 I HA 0.404 4.574 4.170 -0.001 0.000 0.286 304 I C -0.402 175.738 176.117 0.038 0.000 1.009 304 I CA -0.818 60.457 61.300 -0.042 0.000 1.111 304 I CB 1.664 39.616 38.000 -0.080 0.000 1.262 304 I HN 0.540 nan 8.210 nan 0.000 0.443 305 K N 4.553 124.973 120.400 0.033 0.000 2.132 305 K HA 0.584 4.904 4.320 -0.001 0.000 0.241 305 K C 0.118 176.752 176.600 0.057 0.000 1.000 305 K CA -0.884 55.426 56.287 0.039 0.000 0.911 305 K CB 0.832 33.341 32.500 0.015 0.000 1.093 305 K HN 0.320 nan 8.250 nan 0.000 0.460 306 R N -0.496 120.028 120.500 0.040 0.000 3.758 306 R HA -0.156 4.184 4.340 -0.001 0.000 0.299 306 R C -0.593 175.721 176.300 0.023 0.000 1.182 306 R CA 0.705 56.820 56.100 0.026 0.000 0.809 306 R CB -2.051 28.264 30.300 0.025 0.000 1.249 306 R HN 0.483 nan 8.270 nan 0.000 0.497 307 S N -1.430 114.299 115.700 0.047 0.000 2.503 307 S HA 0.572 5.042 4.470 -0.001 0.000 0.301 307 S C 0.874 175.425 174.600 -0.081 0.000 1.087 307 S CA -0.912 57.303 58.200 0.026 0.000 1.042 307 S CB 1.770 65.119 63.200 0.248 0.000 1.043 307 S HN 0.353 nan 8.310 nan 0.000 0.489 308 R N 2.344 122.661 120.500 -0.304 0.000 2.246 308 R HA 0.249 4.589 4.340 -0.001 0.000 0.199 308 R C 0.944 177.042 176.300 -0.337 0.000 0.984 308 R CA 0.964 56.857 56.100 -0.344 0.000 1.015 308 R CB -0.089 29.940 30.300 -0.452 0.000 0.930 308 R HN 0.787 nan 8.270 nan 0.000 0.475 309 F N -1.374 118.463 119.950 -0.189 0.000 2.270 309 F HA 0.047 4.573 4.527 -0.001 0.000 0.295 309 F C 0.162 175.655 175.800 -0.511 0.000 1.087 309 F CA 0.136 57.873 58.000 -0.438 0.000 1.365 309 F CB 0.203 38.760 39.000 -0.740 0.000 1.056 309 F HN -0.106 nan 8.300 nan 0.000 0.506 310 Y N 0.030 120.438 120.300 0.179 0.000 2.429 310 Y HA 0.369 4.918 4.550 -0.000 0.000 0.342 310 Y C -0.112 175.830 175.900 0.069 0.000 1.004 310 Y CA -1.790 56.384 58.100 0.124 0.000 1.075 310 Y CB 0.875 39.415 38.460 0.134 0.000 1.214 310 Y HN -0.344 nan 8.280 nan 0.000 0.455 311 K N 1.292 121.824 120.400 0.220 0.000 2.383 311 K HA 0.104 4.424 4.320 -0.001 0.000 0.286 311 K C 1.042 177.705 176.600 0.104 0.000 1.051 311 K CA 0.159 56.523 56.287 0.128 0.000 0.974 311 K CB 0.891 33.455 32.500 0.106 0.000 0.968 311 K HN 1.084 nan 8.250 nan 0.000 0.475 312 G N 2.958 111.797 108.800 0.066 0.000 2.470 312 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.220 312 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.220 312 G C 0.991 175.873 174.900 -0.029 0.000 1.121 312 G CA 0.861 45.978 45.100 0.027 0.000 0.766 312 G HN 0.841 nan 8.290 nan 0.000 0.553 313 N N -0.809 117.883 118.700 -0.013 0.000 2.353 313 N HA 0.084 4.824 4.740 -0.001 0.000 0.185 313 N C 0.713 176.183 175.510 -0.067 0.000 1.098 313 N CA -0.115 52.913 53.050 -0.037 0.000 0.872 313 N CB 0.218 38.720 38.487 0.024 0.000 0.970 313 N HN 0.329 nan 8.380 nan 0.000 0.467 314 E N 0.507 120.686 120.200 -0.035 0.000 2.259 314 E HA 0.054 4.404 4.350 -0.001 0.000 0.281 314 E C -1.153 175.418 176.600 -0.049 0.000 1.027 314 E CA -0.704 55.724 56.400 0.047 0.000 0.838 314 E CB 0.572 30.348 29.700 0.127 0.000 1.066 314 E HN 0.235 nan 8.360 nan 0.000 0.401 315 Y N 3.693 124.135 120.300 0.237 0.000 2.336 315 Y HA 0.210 4.759 4.550 -0.001 0.000 0.335 315 Y C 0.069 176.136 175.900 0.278 0.000 1.046 315 Y CA -0.403 57.846 58.100 0.248 0.000 1.198 315 Y CB 0.798 39.425 38.460 0.278 0.000 1.182 315 Y HN 0.368 nan 8.280 nan 0.000 0.502 316 L N 4.583 126.042 121.223 0.394 0.000 2.289 316 L HA 0.356 4.696 4.340 -0.001 0.000 0.285 316 L C 0.959 178.157 176.870 0.548 0.000 1.049 316 L CA -0.561 54.526 54.840 0.412 0.000 0.804 316 L CB 1.317 43.603 42.059 0.379 0.000 1.195 316 L HN 0.669 nan 8.230 nan 0.000 0.428 317 K N 0.725 121.385 120.400 0.433 0.000 2.305 317 K HA 0.085 4.405 4.320 -0.001 0.000 0.199 317 K C 0.505 177.368 176.600 0.437 0.000 1.047 317 K CA 0.370 56.896 56.287 0.398 0.000 0.976 317 K CB 0.463 33.123 32.500 0.267 0.000 0.765 317 K HN 0.551 nan 8.250 nan 0.000 0.474 318 S N -0.796 115.111 115.700 0.344 0.000 2.565 318 S HA 0.112 4.582 4.470 -0.001 0.000 0.269 318 S C 0.287 174.684 174.600 -0.338 0.000 1.153 318 S CA -0.644 57.579 58.200 0.038 0.000 0.835 318 S CB 1.594 64.824 63.200 0.050 0.000 1.122 318 S HN 0.142 nan 8.310 nan 0.000 0.462 319 S N 1.571 116.714 115.700 -0.928 0.000 2.522 319 S HA 0.291 4.761 4.470 -0.001 0.000 0.227 319 S C 1.458 176.019 174.600 -0.064 0.000 0.986 319 S CA 0.615 58.403 58.200 -0.686 0.000 0.929 319 S CB -0.495 62.187 63.200 -0.865 0.000 0.769 319 S HN 2.296 nan 8.310 nan 0.000 0.529 320 G N 0.862 109.606 108.800 -0.092 0.000 2.246 320 G HA2 0.113 4.072 3.960 -0.001 0.000 0.273 320 G HA3 0.113 4.072 3.960 -0.001 0.000 0.273 320 G C 1.012 175.848 174.900 -0.105 0.000 1.055 320 G CA 0.364 45.441 45.100 -0.039 0.000 0.851 320 G HN 1.758 nan 8.290 nan 0.000 0.500 321 G N -1.856 106.867 108.800 -0.129 0.000 2.199 321 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.254 321 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.254 321 G C 0.215 174.999 174.900 -0.193 0.000 0.982 321 G CA 1.044 46.056 45.100 -0.146 0.000 0.632 321 G HN 0.978 nan 8.290 nan 0.000 0.529 322 E N -0.325 119.735 120.200 -0.232 0.000 2.227 322 E HA 0.642 4.992 4.350 -0.001 0.000 0.268 322 E C -0.154 176.365 176.600 -0.136 0.000 0.990 322 E CA -0.950 55.266 56.400 -0.307 0.000 0.856 322 E CB 1.326 30.649 29.700 -0.629 0.000 1.159 322 E HN 0.157 nan 8.360 nan 0.000 0.401 323 I N 1.490 121.998 120.570 -0.103 0.000 2.312 323 I HA 0.162 4.331 4.170 -0.001 0.000 0.291 323 I C 0.341 176.511 176.117 0.088 0.000 1.031 323 I CA -0.063 61.228 61.300 -0.014 0.000 1.293 323 I CB 0.769 38.756 38.000 -0.021 0.000 1.403 323 I HN 0.386 nan 8.210 nan 0.000 0.484 324 A N 5.219 128.112 122.820 0.121 0.000 2.363 324 A HA 0.344 4.664 4.320 -0.001 0.000 0.270 324 A C -0.172 177.480 177.584 0.112 0.000 1.121 324 A CA -0.338 51.812 52.037 0.188 0.000 0.800 324 A CB 0.163 19.318 19.000 0.259 0.000 1.052 324 A HN 0.660 nan 8.150 nan 0.000 0.493 325 D N 2.737 123.217 120.400 0.133 0.000 2.453 325 D HA 0.527 5.166 4.640 -0.001 0.000 0.238 325 D C -1.133 175.236 176.300 0.115 0.000 1.088 325 D CA 0.032 54.097 54.000 0.108 0.000 0.854 325 D CB 0.613 41.510 40.800 0.162 0.000 1.076 325 D HN 0.443 nan 8.370 nan 0.000 0.533 326 L N 2.817 124.069 121.223 0.049 0.000 2.362 326 L HA 0.537 4.877 4.340 -0.001 0.000 0.271 326 L C -0.888 175.991 176.870 0.015 0.000 1.002 326 L CA -1.021 53.849 54.840 0.049 0.000 0.818 326 L CB 2.231 44.268 42.059 -0.036 0.000 1.298 326 L HN 0.251 nan 8.230 nan 0.000 0.420 327 W N 4.332 125.652 121.300 0.034 0.000 2.318 327 W HA 0.687 5.346 4.660 -0.001 0.000 0.315 327 W C -0.961 175.564 176.519 0.011 0.000 1.033 327 W CA -0.144 57.232 57.345 0.052 0.000 1.275 327 W CB 1.236 30.724 29.460 0.047 0.000 1.250 327 W HN 0.135 nan 8.180 nan 0.000 0.421 328 L N 3.553 124.875 121.223 0.165 0.000 2.408 328 L HA 0.508 4.847 4.340 -0.001 0.000 0.268 328 L C 0.624 177.463 176.870 -0.052 0.000 0.986 328 L CA -1.098 53.751 54.840 0.014 0.000 0.820 328 L CB 1.928 43.957 42.059 -0.049 0.000 1.303 328 L HN 0.386 nan 8.230 nan 0.000 0.411 329 S N 0.505 116.068 115.700 -0.228 0.000 2.589 329 S HA 0.024 4.493 4.470 -0.001 0.000 0.265 329 S C 1.108 175.495 174.600 -0.354 0.000 1.342 329 S CA -0.180 57.764 58.200 -0.426 0.000 1.005 329 S CB 0.551 63.204 63.200 -0.911 0.000 0.909 329 S HN 0.833 nan 8.310 nan 0.000 0.555 330 N N 1.165 119.622 118.700 -0.404 0.000 2.223 330 N HA -0.141 4.599 4.740 -0.001 0.000 0.185 330 N C 1.480 176.808 175.510 -0.304 0.000 1.016 330 N CA 1.347 54.144 53.050 -0.422 0.000 0.863 330 N CB -0.917 37.267 38.487 -0.504 0.000 0.983 330 N HN 0.439 nan 8.380 nan 0.000 0.429 331 V N 2.152 121.826 119.914 -0.400 0.000 2.295 331 V HA -0.198 3.921 4.120 -0.001 0.000 0.246 331 V C 2.084 177.961 176.094 -0.362 0.000 1.049 331 V CA 1.942 63.903 62.300 -0.565 0.000 1.024 331 V CB -0.539 30.708 31.823 -0.961 0.000 0.648 331 V HN 0.248 nan 8.190 nan 0.000 0.447 332 D N -0.133 120.078 120.400 -0.315 0.000 2.117 332 D HA -0.136 4.504 4.640 -0.001 0.000 0.198 332 D C 2.056 178.255 176.300 -0.168 0.000 0.982 332 D CA 1.112 54.982 54.000 -0.217 0.000 0.828 332 D CB -0.135 40.542 40.800 -0.204 0.000 0.967 332 D HN 0.320 nan 8.370 nan 0.000 0.464 333 L N 1.509 122.639 121.223 -0.155 0.000 2.042 333 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 333 L C 2.167 178.998 176.870 -0.066 0.000 1.076 333 L CA 1.801 56.584 54.840 -0.094 0.000 0.749 333 L CB -0.568 41.472 42.059 -0.032 0.000 0.893 333 L HN -0.143 nan 8.230 nan 0.000 0.432 334 E N -0.924 119.227 120.200 -0.080 0.000 2.106 334 E HA -0.221 4.129 4.350 -0.001 0.000 0.192 334 E C 2.067 178.664 176.600 -0.005 0.000 0.984 334 E CA 1.209 57.584 56.400 -0.043 0.000 0.806 334 E CB -0.365 29.291 29.700 -0.074 0.000 0.750 334 E HN 0.407 nan 8.360 nan 0.000 0.458 335 L N 0.191 121.402 121.223 -0.019 0.000 2.056 335 L HA -0.033 4.307 4.340 -0.001 0.000 0.207 335 L C 2.380 179.241 176.870 -0.016 0.000 1.078 335 L CA 1.912 56.756 54.840 0.006 0.000 0.749 335 L CB -0.497 41.529 42.059 -0.056 0.000 0.901 335 L HN 0.328 nan 8.230 nan 0.000 0.433 336 M N -1.003 118.569 119.600 -0.047 0.000 2.108 336 M HA -0.288 4.192 4.480 -0.001 0.000 0.261 336 M C 2.167 178.512 176.300 0.075 0.000 1.066 336 M CA 1.834 57.138 55.300 0.006 0.000 1.107 336 M CB -0.105 32.389 32.600 -0.177 0.000 1.356 336 M HN 0.188 nan 8.290 nan 0.000 0.406 337 K N -0.069 120.333 120.400 0.004 0.000 2.097 337 K HA -0.169 4.151 4.320 -0.001 0.000 0.206 337 K C 1.695 178.268 176.600 -0.044 0.000 1.049 337 K CA 1.713 57.993 56.287 -0.013 0.000 0.933 337 K CB -0.132 32.360 32.500 -0.012 0.000 0.717 337 K HN 0.506 nan 8.250 nan 0.000 0.442 338 E N -0.215 119.976 120.200 -0.015 0.000 2.077 338 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 338 E C 1.836 178.203 176.600 -0.389 0.000 0.989 338 E CA 1.056 57.406 56.400 -0.083 0.000 0.800 338 E CB -0.008 29.764 29.700 0.120 0.000 0.746 338 E HN 0.461 nan 8.360 nan 0.000 0.452 339 H N -1.959 116.880 119.070 -0.385 0.000 2.582 339 H HA 0.101 4.657 4.556 -0.001 0.000 0.269 339 H C -0.104 174.839 175.328 -0.641 0.000 0.962 339 H CA 0.281 55.967 56.048 -0.603 0.000 1.230 339 H CB 0.633 30.188 29.762 -0.346 0.000 1.445 339 H HN 0.073 nan 8.280 nan 0.000 0.528 340 Y N 0.716 120.916 120.300 -0.168 0.000 2.485 340 Y HA 0.183 4.732 4.550 -0.001 0.000 0.345 340 Y C -0.104 175.707 175.900 -0.150 0.000 0.998 340 Y CA -1.243 56.795 58.100 -0.102 0.000 1.059 340 Y CB 1.372 39.795 38.460 -0.061 0.000 1.234 340 Y HN -0.071 nan 8.280 nan 0.000 0.461 341 D N 3.039 123.459 120.400 0.033 0.000 2.312 341 D HA 0.291 4.931 4.640 -0.001 0.000 0.252 341 D C -0.692 175.421 176.300 -0.312 0.000 1.150 341 D CA 0.166 54.051 54.000 -0.192 0.000 0.870 341 D CB 1.095 41.770 40.800 -0.209 0.000 1.153 341 D HN 0.372 nan 8.370 nan 0.000 0.457 342 L N 2.953 123.936 121.223 -0.399 0.000 2.317 342 L HA 0.395 4.735 4.340 -0.001 0.000 0.281 342 L C -0.705 175.881 176.870 -0.473 0.000 1.024 342 L CA -0.827 53.838 54.840 -0.291 0.000 0.810 342 L CB 0.811 42.793 42.059 -0.128 0.000 1.240 342 L HN 0.293 nan 8.230 nan 0.000 0.427 343 Y N 1.729 122.056 120.300 0.044 0.000 2.462 343 Y HA 0.317 4.867 4.550 -0.000 0.000 0.346 343 Y C 0.359 176.253 175.900 -0.010 0.000 0.976 343 Y CA -1.246 56.864 58.100 0.015 0.000 1.044 343 Y CB 1.548 40.013 38.460 0.009 0.000 1.230 343 Y HN 0.588 nan 8.280 nan 0.000 0.455 344 N N -0.195 118.591 118.700 0.144 0.000 2.725 344 N HA -0.156 4.583 4.740 -0.001 0.000 0.251 344 N C -1.130 174.375 175.510 -0.008 0.000 1.031 344 N CA 0.423 53.508 53.050 0.059 0.000 0.720 344 N CB -1.341 37.173 38.487 0.045 0.000 0.930 344 N HN 0.317 nan 8.380 nan 0.000 0.543 345 V N 0.497 120.386 119.914 -0.042 0.000 2.446 345 V HA 0.019 4.138 4.120 -0.001 0.000 0.276 345 V C 1.042 177.003 176.094 -0.221 0.000 1.030 345 V CA 0.099 62.283 62.300 -0.193 0.000 1.033 345 V CB 1.028 32.686 31.823 -0.274 0.000 0.993 345 V HN 0.229 nan 8.190 nan 0.000 0.477 346 E N 4.934 124.975 120.200 -0.265 0.000 2.081 346 E HA 0.293 4.642 4.350 -0.001 0.000 0.276 346 E C -1.423 174.992 176.600 -0.308 0.000 0.950 346 E CA -0.688 55.599 56.400 -0.188 0.000 0.776 346 E CB 0.690 30.308 29.700 -0.138 0.000 1.094 346 E HN 0.651 nan 8.360 nan 0.000 0.402 347 Y N 4.833 125.097 120.300 -0.060 0.000 2.452 347 Y HA 0.163 4.713 4.550 -0.000 0.000 0.348 347 Y C 0.856 176.710 175.900 -0.076 0.000 0.985 347 Y CA -0.230 57.841 58.100 -0.048 0.000 1.214 347 Y CB 0.582 39.059 38.460 0.029 0.000 1.136 347 Y HN 0.580 nan 8.280 nan 0.000 0.523 348 I N 1.163 121.681 120.570 -0.086 0.000 2.522 348 I HA -0.007 4.162 4.170 -0.001 0.000 0.240 348 I C 0.787 176.891 176.117 -0.021 0.000 1.078 348 I CA 0.707 61.917 61.300 -0.149 0.000 1.422 348 I CB 0.116 37.829 38.000 -0.480 0.000 1.188 348 I HN 0.594 nan 8.210 nan 0.000 0.442 349 S N -1.090 114.583 115.700 -0.044 0.000 2.656 349 S HA 0.756 5.226 4.470 -0.001 0.000 0.265 349 S C -0.672 173.749 174.600 -0.299 0.000 1.132 349 S CA -0.143 57.999 58.200 -0.095 0.000 0.819 349 S CB 1.313 64.488 63.200 -0.042 0.000 1.119 349 S HN 0.457 nan 8.310 nan 0.000 0.476 350 G N -0.398 107.857 108.800 -0.907 0.000 2.490 350 G HA2 0.565 4.525 3.960 -0.001 0.000 0.308 350 G HA3 0.565 4.525 3.960 -0.001 0.000 0.308 350 G C -2.365 172.022 174.900 -0.856 0.000 1.286 350 G CA -0.765 43.858 45.100 -0.795 0.000 0.825 350 G HN 0.998 nan 8.290 nan 0.000 0.479 351 L N 0.616 121.744 121.223 -0.159 0.000 2.385 351 L HA 0.567 4.907 4.340 -0.001 0.000 0.273 351 L C -0.143 176.884 176.870 0.261 0.000 0.990 351 L CA -0.926 53.895 54.840 -0.031 0.000 0.821 351 L CB 2.393 44.425 42.059 -0.045 0.000 1.279 351 L HN 0.772 nan 8.230 nan 0.000 0.412 352 K N 1.640 122.142 120.400 0.170 0.000 2.203 352 K HA 0.800 5.120 4.320 -0.001 0.000 0.251 352 K C -1.509 175.072 176.600 -0.032 0.000 0.944 352 K CA -0.597 55.865 56.287 0.290 0.000 0.829 352 K CB 2.050 34.837 32.500 0.477 0.000 1.125 352 K HN 0.197 nan 8.250 nan 0.000 0.430 353 F N 0.813 120.988 119.950 0.375 0.000 2.565 353 F HA 0.388 4.914 4.527 -0.001 0.000 0.313 353 F C 0.060 175.839 175.800 -0.036 0.000 1.091 353 F CA -1.033 57.093 58.000 0.209 0.000 0.915 353 F CB 2.182 41.219 39.000 0.062 0.000 1.208 353 F HN 0.350 nan 8.300 nan 0.000 0.453 354 K N 1.602 121.844 120.400 -0.263 0.000 2.336 354 K HA 0.652 4.972 4.320 -0.001 0.000 0.262 354 K C -0.481 175.877 176.600 -0.402 0.000 0.992 354 K CA -0.190 55.705 56.287 -0.655 0.000 0.927 354 K CB 0.634 32.414 32.500 -1.200 0.000 0.956 354 K HN 0.732 nan 8.250 nan 0.000 0.495 355 A N 0.823 123.542 122.820 -0.168 0.000 2.589 355 A HA 0.603 4.923 4.320 -0.001 0.000 0.296 355 A C -0.800 176.918 177.584 0.223 0.000 1.062 355 A CA -0.656 51.437 52.037 0.093 0.000 0.686 355 A CB 1.761 20.770 19.000 0.016 0.000 1.282 355 A HN 0.730 nan 8.150 nan 0.000 0.404 356 T N -1.708 112.958 114.554 0.187 0.000 2.762 356 T HA 0.830 5.179 4.350 -0.001 0.000 0.301 356 T C -0.523 174.188 174.700 0.018 0.000 1.299 356 T CA -0.445 61.692 62.100 0.061 0.000 1.005 356 T CB 1.577 70.415 68.868 -0.049 0.000 1.377 356 T HN 0.885 nan 8.240 nan 0.000 0.504 357 T N 0.045 114.586 114.554 -0.021 0.000 2.885 357 T HA 0.705 5.054 4.350 -0.001 0.000 0.285 357 T C 1.107 175.767 174.700 -0.067 0.000 1.019 357 T CA 0.220 62.298 62.100 -0.037 0.000 1.010 357 T CB 1.084 69.921 68.868 -0.053 0.000 1.022 357 T HN 1.883 nan 8.240 nan 0.000 0.466 358 G N 0.852 109.612 108.800 -0.066 0.000 2.201 358 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.212 358 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.212 358 G C 0.741 175.601 174.900 -0.067 0.000 0.994 358 G CA 0.122 45.166 45.100 -0.094 0.000 0.644 358 G HN 0.656 nan 8.290 nan 0.000 0.508 359 L N 0.168 121.323 121.223 -0.113 0.000 2.191 359 L HA 0.376 4.716 4.340 -0.001 0.000 0.212 359 L C 1.975 178.796 176.870 -0.081 0.000 1.103 359 L CA 1.957 56.673 54.840 -0.206 0.000 0.769 359 L CB -0.511 41.302 42.059 -0.410 0.000 0.908 359 L HN 0.323 nan 8.230 nan 0.000 0.438 360 F N -1.382 118.725 119.950 0.262 0.000 2.693 360 F HA 0.133 4.660 4.527 -0.000 0.000 0.303 360 F C 2.064 178.086 175.800 0.371 0.000 1.097 360 F CA -0.060 58.166 58.000 0.377 0.000 1.330 360 F CB -0.288 38.852 39.000 0.234 0.000 1.067 360 F HN -0.008 nan 8.300 nan 0.000 0.565 361 K N 1.027 121.615 120.400 0.314 0.000 2.015 361 K HA -0.240 4.079 4.320 -0.001 0.000 0.216 361 K C 1.350 178.178 176.600 0.380 0.000 1.052 361 K CA 2.450 58.861 56.287 0.208 0.000 0.937 361 K CB -0.148 32.360 32.500 0.014 0.000 0.719 361 K HN 0.083 nan 8.250 nan 0.000 0.446 362 D N -0.320 120.272 120.400 0.321 0.000 2.144 362 D HA -0.135 4.505 4.640 -0.001 0.000 0.200 362 D C 1.640 178.148 176.300 0.348 0.000 0.978 362 D CA 0.829 54.995 54.000 0.277 0.000 0.833 362 D CB -0.277 40.646 40.800 0.206 0.000 0.961 362 D HN 0.243 nan 8.370 nan 0.000 0.470 363 F N 1.164 121.340 119.950 0.377 0.000 2.102 363 F HA -0.110 4.417 4.527 -0.001 0.000 0.298 363 F C 2.093 178.175 175.800 0.470 0.000 1.105 363 F CA 1.223 59.505 58.000 0.470 0.000 1.239 363 F CB -0.136 39.268 39.000 0.674 0.000 0.991 363 F HN -0.123 nan 8.300 nan 0.000 0.474 364 I N -0.001 120.916 120.570 0.578 0.000 2.315 364 I HA -0.257 3.913 4.170 -0.001 0.000 0.248 364 I C 1.936 178.193 176.117 0.234 0.000 1.117 364 I CA 1.212 62.762 61.300 0.417 0.000 1.404 364 I CB -0.628 37.702 38.000 0.550 0.000 1.071 364 I HN 0.085 nan 8.210 nan 0.000 0.419 365 D N 1.136 121.696 120.400 0.268 0.000 2.123 365 D HA -0.227 4.413 4.640 -0.001 0.000 0.196 365 D C 2.046 178.373 176.300 0.045 0.000 0.992 365 D CA 1.242 55.330 54.000 0.146 0.000 0.833 365 D CB -0.213 40.688 40.800 0.169 0.000 0.954 365 D HN 0.278 nan 8.370 nan 0.000 0.455 366 K N -0.267 120.104 120.400 -0.047 0.000 1.991 366 K HA -0.178 4.142 4.320 -0.001 0.000 0.212 366 K C 2.169 178.575 176.600 -0.324 0.000 1.049 366 K CA 1.446 57.568 56.287 -0.274 0.000 0.932 366 K CB -0.271 31.911 32.500 -0.529 0.000 0.717 366 K HN 0.187 nan 8.250 nan 0.000 0.441 367 W N 0.478 121.702 121.300 -0.126 0.000 2.518 367 W HA -0.003 4.657 4.660 -0.000 0.000 0.273 367 W C 2.288 178.777 176.519 -0.049 0.000 1.247 367 W CA 0.696 57.968 57.345 -0.121 0.000 1.288 367 W CB -0.221 29.096 29.460 -0.240 0.000 1.107 367 W HN 0.119 nan 8.180 nan 0.000 0.586 368 T N -0.200 114.447 114.554 0.154 0.000 2.746 368 T HA -0.300 4.050 4.350 -0.001 0.000 0.267 368 T C 1.378 176.123 174.700 0.075 0.000 1.039 368 T CA 1.581 63.734 62.100 0.088 0.000 1.142 368 T CB -0.662 68.224 68.868 0.028 0.000 0.866 368 T HN 0.166 nan 8.240 nan 0.000 0.444 369 Y N 1.604 121.880 120.300 -0.040 0.000 2.145 369 Y HA -0.074 4.476 4.550 -0.000 0.000 0.286 369 Y C 1.988 177.857 175.900 -0.051 0.000 1.145 369 Y CA 0.826 58.892 58.100 -0.057 0.000 1.148 369 Y CB -0.517 37.894 38.460 -0.082 0.000 0.981 369 Y HN 0.182 nan 8.280 nan 0.000 0.507 370 I N 0.230 120.729 120.570 -0.120 0.000 2.179 370 I HA -0.324 3.845 4.170 -0.001 0.000 0.242 370 I C 2.553 178.605 176.117 -0.107 0.000 1.088 370 I CA 1.848 63.054 61.300 -0.156 0.000 1.357 370 I CB -0.489 37.495 38.000 -0.027 0.000 1.051 370 I HN 0.129 nan 8.210 nan 0.000 0.409 371 K N 0.608 121.007 120.400 -0.003 0.000 2.063 371 K HA -0.191 4.129 4.320 -0.001 0.000 0.208 371 K C 1.979 178.540 176.600 -0.065 0.000 1.048 371 K CA 1.981 58.268 56.287 -0.001 0.000 0.928 371 K CB -0.066 32.463 32.500 0.047 0.000 0.713 371 K HN 0.238 nan 8.250 nan 0.000 0.442 372 T N -0.442 114.048 114.554 -0.105 0.000 2.951 372 T HA -0.072 4.277 4.350 -0.001 0.000 0.268 372 T C 1.382 175.974 174.700 -0.180 0.000 1.073 372 T CA 1.575 63.603 62.100 -0.120 0.000 1.134 372 T CB -0.021 68.790 68.868 -0.095 0.000 0.884 372 T HN 0.510 nan 8.240 nan 0.000 0.479 373 T N -1.112 113.267 114.554 -0.291 0.000 3.182 373 T HA 0.466 4.816 4.350 -0.001 0.000 0.277 373 T C 0.331 174.894 174.700 -0.229 0.000 1.013 373 T CA -0.534 61.382 62.100 -0.307 0.000 0.900 373 T CB 0.312 68.853 68.868 -0.544 0.000 1.098 373 T HN 0.027 nan 8.240 nan 0.000 0.543 374 S N 1.326 116.921 115.700 -0.176 0.000 2.709 374 S HA 0.706 5.175 4.470 -0.001 0.000 0.302 374 S C -0.850 173.683 174.600 -0.111 0.000 1.127 374 S CA -1.079 57.035 58.200 -0.143 0.000 0.905 374 S CB 2.307 65.425 63.200 -0.137 0.000 1.151 374 S HN 0.711 nan 8.310 nan 0.000 0.510 375 E N -0.492 119.639 120.200 -0.114 0.000 2.410 375 E HA 0.691 5.040 4.350 -0.001 0.000 0.269 375 E C 0.502 177.031 176.600 -0.119 0.000 0.937 375 E CA -0.836 55.505 56.400 -0.097 0.000 0.793 375 E CB 0.953 30.603 29.700 -0.083 0.000 1.314 375 E HN 0.817 nan 8.360 nan 0.000 0.447 376 G N 0.925 109.664 108.800 -0.102 0.000 2.634 376 G HA2 -0.443 3.516 3.960 -0.001 0.000 0.309 376 G HA3 -0.443 3.516 3.960 -0.001 0.000 0.309 376 G C 1.074 175.851 174.900 -0.204 0.000 1.265 376 G CA 1.597 46.617 45.100 -0.134 0.000 0.998 376 G HN 1.230 nan 8.290 nan 0.000 0.551 377 A N -1.010 121.573 122.820 -0.395 0.000 1.940 377 A HA 0.070 4.389 4.320 -0.001 0.000 0.219 377 A C 2.519 179.887 177.584 -0.360 0.000 1.176 377 A CA 2.695 54.263 52.037 -0.782 0.000 0.631 377 A CB -0.372 17.916 19.000 -1.186 0.000 0.814 377 A HN 0.769 nan 8.150 nan 0.000 0.446 378 I N -0.036 120.357 120.570 -0.296 0.000 2.202 378 I HA -0.195 3.975 4.170 -0.001 0.000 0.242 378 I C 2.336 178.416 176.117 -0.062 0.000 1.091 378 I CA 1.912 63.083 61.300 -0.214 0.000 1.368 378 I CB -1.325 36.501 38.000 -0.289 0.000 1.058 378 I HN 0.440 nan 8.210 nan 0.000 0.410 379 K N 0.945 121.304 120.400 -0.068 0.000 2.057 379 K HA -0.195 4.125 4.320 -0.001 0.000 0.207 379 K C 2.145 178.771 176.600 0.043 0.000 1.049 379 K CA 1.369 57.648 56.287 -0.013 0.000 0.931 379 K CB 0.011 32.489 32.500 -0.036 0.000 0.714 379 K HN 0.350 nan 8.250 nan 0.000 0.440 380 Q N 0.388 120.226 119.800 0.064 0.000 2.124 380 Q HA -0.130 4.210 4.340 -0.001 0.000 0.202 380 Q C 2.233 178.350 176.000 0.196 0.000 0.977 380 Q CA 1.316 57.215 55.803 0.161 0.000 0.850 380 Q CB -0.040 28.883 28.738 0.308 0.000 0.901 380 Q HN 0.346 nan 8.270 nan 0.000 0.429 381 L N 0.010 121.372 121.223 0.232 0.000 2.046 381 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 381 L C 2.473 179.350 176.870 0.012 0.000 1.077 381 L CA 1.010 55.958 54.840 0.180 0.000 0.747 381 L CB -0.510 41.686 42.059 0.229 0.000 0.896 381 L HN 0.224 nan 8.230 nan 0.000 0.432 382 A N -0.044 122.826 122.820 0.085 0.000 1.898 382 A HA -0.256 4.064 4.320 -0.001 0.000 0.216 382 A C 2.359 179.959 177.584 0.027 0.000 1.181 382 A CA 1.903 54.022 52.037 0.137 0.000 0.620 382 A CB -0.439 18.763 19.000 0.335 0.000 0.819 382 A HN 0.336 nan 8.150 nan 0.000 0.442 383 K N -0.693 119.735 120.400 0.047 0.000 2.032 383 K HA -0.180 4.139 4.320 -0.001 0.000 0.209 383 K C 1.876 178.478 176.600 0.003 0.000 1.048 383 K CA 1.768 58.075 56.287 0.034 0.000 0.927 383 K CB -0.312 32.214 32.500 0.043 0.000 0.712 383 K HN 0.337 nan 8.250 nan 0.000 0.441 384 L N 0.913 122.128 121.223 -0.014 0.000 2.093 384 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 384 L C 2.096 178.917 176.870 -0.081 0.000 1.085 384 L CA 1.471 56.293 54.840 -0.030 0.000 0.755 384 L CB -0.343 41.704 42.059 -0.020 0.000 0.904 384 L HN 0.269 nan 8.230 nan 0.000 0.435 385 M N -0.906 118.554 119.600 -0.233 0.000 2.065 385 M HA -0.232 4.248 4.480 -0.001 0.000 0.259 385 M C 2.368 178.618 176.300 -0.083 0.000 1.069 385 M CA 1.884 56.955 55.300 -0.381 0.000 1.110 385 M CB -1.308 30.526 32.600 -1.276 0.000 1.328 385 M HN 0.294 nan 8.290 nan 0.000 0.405 386 L N 0.070 121.266 121.223 -0.045 0.000 1.989 386 L HA -0.274 4.065 4.340 -0.001 0.000 0.211 386 L C 2.297 179.270 176.870 0.172 0.000 1.071 386 L CA 1.237 56.174 54.840 0.162 0.000 0.749 386 L CB -0.866 41.271 42.059 0.130 0.000 0.890 386 L HN 0.356 nan 8.230 nan 0.000 0.431 387 N N -0.432 118.338 118.700 0.117 0.000 2.216 387 N HA -0.125 4.615 4.740 -0.001 0.000 0.183 387 N C 2.057 177.686 175.510 0.198 0.000 1.017 387 N CA 1.594 54.744 53.050 0.167 0.000 0.861 387 N CB -0.288 38.252 38.487 0.087 0.000 0.986 387 N HN 0.339 nan 8.380 nan 0.000 0.428 388 S N 0.387 116.146 115.700 0.098 0.000 2.481 388 S HA -0.016 4.454 4.470 -0.001 0.000 0.231 388 S C 1.893 176.509 174.600 0.026 0.000 0.996 388 S CA 0.203 58.431 58.200 0.047 0.000 0.942 388 S CB -0.289 62.917 63.200 0.011 0.000 0.768 388 S HN 0.159 nan 8.310 nan 0.000 0.520 389 L N 1.252 122.517 121.223 0.070 0.000 2.027 389 L HA 0.025 4.364 4.340 -0.001 0.000 0.206 389 L C 2.274 179.212 176.870 0.114 0.000 1.074 389 L CA 1.893 56.737 54.840 0.008 0.000 0.745 389 L CB -1.400 40.622 42.059 -0.061 0.000 0.898 389 L HN 0.469 nan 8.230 nan 0.000 0.433 390 Y N 0.302 120.662 120.300 0.100 0.000 2.081 390 Y HA -0.161 4.389 4.550 -0.001 0.000 0.280 390 Y C 2.239 178.262 175.900 0.206 0.000 1.163 390 Y CA 1.914 60.114 58.100 0.168 0.000 1.135 390 Y CB -1.251 37.321 38.460 0.187 0.000 0.970 390 Y HN 0.147 nan 8.280 nan 0.000 0.498 391 G N 1.077 109.557 108.800 -0.533 0.000 2.440 391 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.218 391 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.218 391 G C 1.751 176.485 174.900 -0.277 0.000 1.154 391 G CA 1.043 45.795 45.100 -0.579 0.000 0.767 391 G HN 0.301 nan 8.290 nan 0.000 0.552 392 K N 0.097 120.394 120.400 -0.171 0.000 2.103 392 K HA -0.031 4.288 4.320 -0.001 0.000 0.207 392 K C 2.170 178.668 176.600 -0.171 0.000 1.048 392 K CA 0.742 56.927 56.287 -0.169 0.000 0.930 392 K CB -0.610 31.764 32.500 -0.209 0.000 0.716 392 K HN 0.443 nan 8.250 nan 0.000 0.444 393 F N 0.929 120.811 119.950 -0.114 0.000 2.161 393 F HA -0.203 4.323 4.527 -0.001 0.000 0.300 393 F C 1.989 177.707 175.800 -0.136 0.000 1.089 393 F CA 1.286 59.237 58.000 -0.082 0.000 1.282 393 F CB -0.151 38.800 39.000 -0.081 0.000 1.010 393 F HN -0.000 nan 8.300 nan 0.000 0.485 394 A N -0.732 122.049 122.820 -0.066 0.000 2.415 394 A HA 0.204 4.523 4.320 -0.001 0.000 0.248 394 A C 0.810 178.332 177.584 -0.103 0.000 1.299 394 A CA -0.155 51.764 52.037 -0.196 0.000 0.899 394 A CB -0.671 18.105 19.000 -0.372 0.000 0.997 394 A HN 0.061 nan 8.150 nan 0.000 0.506 395 S N 2.102 117.757 115.700 -0.075 0.000 2.626 395 S HA -0.045 4.424 4.470 -0.001 0.000 0.303 395 S C 0.548 175.132 174.600 -0.027 0.000 1.256 395 S CA -0.134 58.036 58.200 -0.050 0.000 1.069 395 S CB -0.152 63.015 63.200 -0.055 0.000 0.807 395 S HN 0.638 nan 8.310 nan 0.000 0.500 396 N N 4.513 123.210 118.700 -0.006 0.000 2.440 396 N HA 0.035 4.775 4.740 -0.001 0.000 0.265 396 N C -1.110 174.396 175.510 -0.007 0.000 1.239 396 N CA -1.751 51.302 53.050 0.006 0.000 0.909 396 N CB 0.903 39.402 38.487 0.021 0.000 1.066 396 N HN 0.278 nan 8.380 nan 0.000 0.474 397 P HA -0.087 nan 4.420 nan 0.000 0.221 397 P C -0.040 177.256 177.300 -0.006 0.000 1.150 397 P CA 0.771 63.866 63.100 -0.009 0.000 0.800 397 P CB 0.227 31.919 31.700 -0.013 0.000 0.787 398 D N 1.206 121.604 120.400 -0.003 0.000 2.344 398 D HA 0.092 4.732 4.640 -0.001 0.000 0.253 398 D C 0.747 177.047 176.300 0.000 0.000 1.255 398 D CA -0.009 53.991 54.000 0.000 0.000 0.894 398 D CB 0.782 41.584 40.800 0.003 0.000 1.067 398 D HN -0.066 nan 8.370 nan 0.000 0.492 399 V N 1.394 121.308 119.914 -0.001 0.000 3.043 399 V HA 0.233 4.352 4.120 -0.001 0.000 0.357 399 V C 0.609 176.708 176.094 0.009 0.000 1.372 399 V CA -0.613 61.685 62.300 -0.003 0.000 1.214 399 V CB -0.228 31.586 31.823 -0.015 0.000 1.224 399 V HN 0.264 nan 8.190 nan 0.000 0.507 400 T N 2.335 116.895 114.554 0.011 0.000 2.934 400 T HA 0.501 4.851 4.350 -0.001 0.000 0.306 400 T C 0.698 175.406 174.700 0.013 0.000 1.042 400 T CA 1.040 63.148 62.100 0.013 0.000 1.145 400 T CB 1.033 69.906 68.868 0.007 0.000 0.982 400 T HN 0.835 nan 8.240 nan 0.000 0.544 401 G N 1.635 110.442 108.800 0.013 0.000 3.140 401 G HA2 0.615 4.575 3.960 -0.001 0.000 0.271 401 G HA3 0.615 4.575 3.960 -0.001 0.000 0.271 401 G C -1.194 173.693 174.900 -0.022 0.000 1.370 401 G CA -0.990 44.113 45.100 0.005 0.000 1.014 401 G HN 0.564 nan 8.290 nan 0.000 0.541 402 K N -0.304 120.076 120.400 -0.033 0.000 2.201 402 K HA 0.482 4.801 4.320 -0.001 0.000 0.278 402 K C -0.901 175.655 176.600 -0.073 0.000 1.027 402 K CA -0.461 55.817 56.287 -0.016 0.000 0.909 402 K CB 2.102 34.619 32.500 0.029 0.000 1.062 402 K HN 0.228 nan 8.250 nan 0.000 0.465 403 V N 5.706 125.498 119.914 -0.203 0.000 2.398 403 V HA 0.403 4.522 4.120 -0.001 0.000 0.286 403 V C -2.373 173.455 176.094 -0.443 0.000 1.026 403 V CA -2.490 59.468 62.300 -0.570 0.000 0.868 403 V CB 1.430 32.642 31.823 -1.018 0.000 0.982 403 V HN 0.644 nan 8.190 nan 0.000 0.443 404 P HA 0.349 nan 4.420 nan 0.000 0.278 404 P C -1.828 175.278 177.300 -0.323 0.000 1.238 404 P CA 0.048 62.720 63.100 -0.713 0.000 0.794 404 P CB 0.766 32.199 31.700 -0.445 0.000 0.955 405 Y N 0.254 120.283 120.300 -0.452 0.000 2.534 405 Y HA 0.599 5.149 4.550 -0.001 0.000 0.345 405 Y C -1.474 174.327 175.900 -0.165 0.000 1.031 405 Y CA -1.884 56.087 58.100 -0.215 0.000 1.022 405 Y CB 0.830 39.180 38.460 -0.184 0.000 1.292 405 Y HN 0.124 nan 8.280 nan 0.000 0.459 406 L N 4.595 125.805 121.223 -0.022 0.000 2.315 406 L HA 0.377 4.717 4.340 -0.001 0.000 0.283 406 L C -0.186 176.685 176.870 0.002 0.000 1.089 406 L CA -0.038 54.761 54.840 -0.068 0.000 0.833 406 L CB 0.150 42.221 42.059 0.019 0.000 1.170 406 L HN 0.741 nan 8.230 nan 0.000 0.442 407 K N 3.461 123.789 120.400 -0.120 0.000 2.132 407 K HA 0.101 4.421 4.320 -0.001 0.000 0.240 407 K C 0.923 177.544 176.600 0.034 0.000 1.036 407 K CA -0.303 55.991 56.287 0.011 0.000 0.888 407 K CB 0.602 33.068 32.500 -0.057 0.000 1.071 407 K HN 0.616 nan 8.250 nan 0.000 0.502 408 E N 0.988 121.219 120.200 0.053 0.000 2.072 408 E HA -0.205 4.144 4.350 -0.001 0.000 0.191 408 E C 1.318 177.929 176.600 0.018 0.000 0.985 408 E CA 1.496 57.916 56.400 0.034 0.000 0.801 408 E CB -0.183 29.538 29.700 0.035 0.000 0.750 408 E HN 0.548 nan 8.360 nan 0.000 0.452 409 N N 0.092 118.800 118.700 0.013 0.000 2.609 409 N HA -0.072 4.667 4.740 -0.001 0.000 0.190 409 N C 1.201 176.710 175.510 -0.002 0.000 1.157 409 N CA 1.202 54.255 53.050 0.006 0.000 0.918 409 N CB 0.067 38.556 38.487 0.004 0.000 0.978 409 N HN 0.237 nan 8.380 nan 0.000 0.448 410 G N -2.197 106.598 108.800 -0.009 0.000 2.194 410 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.236 410 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.236 410 G C 0.181 175.062 174.900 -0.032 0.000 0.987 410 G CA 0.158 45.251 45.100 -0.012 0.000 0.635 410 G HN 0.835 nan 8.290 nan 0.000 0.520 411 A N 0.588 123.377 122.820 -0.052 0.000 2.269 411 A HA 0.819 5.139 4.320 -0.001 0.000 0.319 411 A C 0.186 177.681 177.584 -0.147 0.000 1.110 411 A CA -0.529 51.463 52.037 -0.074 0.000 0.847 411 A CB 0.789 19.757 19.000 -0.054 0.000 1.161 411 A HN 0.634 nan 8.150 nan 0.000 0.497 412 L N 1.284 122.422 121.223 -0.142 0.000 2.349 412 L HA 0.518 4.857 4.340 -0.001 0.000 0.275 412 L C 0.911 177.562 176.870 -0.366 0.000 1.115 412 L CA 0.610 55.272 54.840 -0.297 0.000 0.820 412 L CB 0.519 42.489 42.059 -0.149 0.000 1.135 412 L HN 0.850 nan 8.230 nan 0.000 0.445 413 G N 2.217 110.498 108.800 -0.864 0.000 2.511 413 G HA2 0.635 4.595 3.960 -0.001 0.000 0.318 413 G HA3 0.635 4.595 3.960 -0.001 0.000 0.318 413 G C -1.445 173.008 174.900 -0.745 0.000 1.210 413 G CA -0.252 44.430 45.100 -0.697 0.000 0.969 413 G HN 0.311 nan 8.290 nan 0.000 0.484 414 F N 0.757 120.671 119.950 -0.059 0.000 2.809 414 F HA 0.419 4.946 4.527 -0.001 0.000 0.369 414 F C 0.914 176.744 175.800 0.051 0.000 1.225 414 F CA -0.750 57.248 58.000 -0.003 0.000 1.201 414 F CB 1.242 40.208 39.000 -0.056 0.000 1.527 414 F HN 0.146 nan 8.300 nan 0.000 0.565 415 R N 0.895 121.512 120.500 0.195 0.000 2.738 415 R HA 0.350 4.690 4.340 -0.001 0.000 0.268 415 R C -0.465 175.831 176.300 -0.006 0.000 1.062 415 R CA -0.864 55.273 56.100 0.062 0.000 1.158 415 R CB 0.844 31.110 30.300 -0.057 0.000 1.046 415 R HN 0.376 nan 8.270 nan 0.000 0.493 416 L N 1.301 122.510 121.223 -0.022 0.000 2.367 416 L HA 0.226 4.566 4.340 -0.001 0.000 0.275 416 L C 0.532 177.355 176.870 -0.078 0.000 1.129 416 L CA 0.596 55.414 54.840 -0.037 0.000 0.839 416 L CB 1.093 43.140 42.059 -0.019 0.000 1.133 416 L HN 0.703 nan 8.230 nan 0.000 0.453 417 G N 3.456 112.202 108.800 -0.090 0.000 2.588 417 G HA2 0.178 4.138 3.960 -0.001 0.000 0.278 417 G HA3 0.178 4.138 3.960 -0.001 0.000 0.278 417 G C -0.395 174.481 174.900 -0.040 0.000 1.307 417 G CA -0.675 44.363 45.100 -0.102 0.000 1.016 417 G HN 0.626 nan 8.290 nan 0.000 0.503 418 E N 0.367 120.562 120.200 -0.010 0.000 2.437 418 E HA -0.011 4.339 4.350 -0.001 0.000 0.263 418 E C 0.523 177.131 176.600 0.013 0.000 1.030 418 E CA 0.061 56.466 56.400 0.009 0.000 0.934 418 E CB 0.725 30.445 29.700 0.033 0.000 0.943 418 E HN 0.561 nan 8.360 nan 0.000 0.444 419 E N 1.927 122.132 120.200 0.008 0.000 2.480 419 E HA -0.103 4.246 4.350 -0.001 0.000 0.258 419 E C -0.453 176.156 176.600 0.015 0.000 0.984 419 E CA 0.544 56.949 56.400 0.008 0.000 0.930 419 E CB 0.406 30.109 29.700 0.004 0.000 0.936 419 E HN 0.314 nan 8.360 nan 0.000 0.466 420 E N 3.768 123.978 120.200 0.017 0.000 2.185 420 E HA 0.194 4.543 4.350 -0.001 0.000 0.261 420 E C -1.433 175.174 176.600 0.012 0.000 0.879 420 E CA -0.449 55.963 56.400 0.021 0.000 0.756 420 E CB 1.800 31.519 29.700 0.032 0.000 1.152 420 E HN 0.355 nan 8.360 nan 0.000 0.416 421 T N 3.367 117.927 114.554 0.010 0.000 2.855 421 T HA 0.491 4.841 4.350 -0.001 0.000 0.281 421 T C -0.904 173.800 174.700 0.006 0.000 1.007 421 T CA -0.667 61.436 62.100 0.005 0.000 1.009 421 T CB 0.783 69.652 68.868 0.002 0.000 0.983 421 T HN 0.518 nan 8.240 nan 0.000 0.455 422 K N 2.709 123.111 120.400 0.003 0.000 2.350 422 K HA 0.663 4.983 4.320 -0.001 0.000 0.241 422 K C -0.988 175.618 176.600 0.010 0.000 0.994 422 K CA -1.086 55.204 56.287 0.006 0.000 0.839 422 K CB 1.022 33.522 32.500 -0.001 0.000 1.244 422 K HN 0.268 nan 8.250 nan 0.000 0.443 423 D N 2.547 122.959 120.400 0.020 0.000 2.423 423 D HA 0.110 4.750 4.640 -0.001 0.000 0.238 423 D C -1.954 174.367 176.300 0.035 0.000 1.142 423 D CA -0.832 53.188 54.000 0.033 0.000 0.884 423 D CB 0.443 41.275 40.800 0.052 0.000 1.199 423 D HN 0.407 nan 8.370 nan 0.000 0.438 424 P HA 0.019 nan 4.420 nan 0.000 0.272 424 P C 0.560 177.918 177.300 0.098 0.000 1.240 424 P CA -0.403 62.723 63.100 0.042 0.000 0.791 424 P CB 0.976 32.690 31.700 0.023 0.000 0.978 425 V N 0.570 120.545 119.914 0.102 0.000 2.450 425 V HA -0.022 4.098 4.120 -0.001 0.000 0.222 425 V C 0.364 176.666 176.094 0.346 0.000 1.102 425 V CA 1.357 63.769 62.300 0.186 0.000 1.102 425 V CB -0.946 30.926 31.823 0.081 0.000 0.715 425 V HN 0.550 nan 8.190 nan 0.000 0.491 426 Y N -0.226 120.182 120.300 0.179 0.000 2.412 426 Y HA 0.299 4.849 4.550 -0.000 0.000 0.339 426 Y C 0.972 176.951 175.900 0.131 0.000 1.151 426 Y CA -0.466 57.761 58.100 0.212 0.000 1.355 426 Y CB 0.967 39.592 38.460 0.276 0.000 1.120 426 Y HN 0.173 nan 8.280 nan 0.000 0.529 427 T N 3.792 118.216 114.554 -0.217 0.000 2.833 427 T HA -0.063 4.287 4.350 -0.001 0.000 0.269 427 T C -1.062 173.428 174.700 -0.350 0.000 1.054 427 T CA 1.482 63.409 62.100 -0.289 0.000 1.135 427 T CB -0.551 68.147 68.868 -0.283 0.000 0.869 427 T HN 0.412 nan 8.240 nan 0.000 0.466 428 P HA -0.045 nan 4.420 nan 0.000 0.218 428 P C 1.647 178.891 177.300 -0.094 0.000 1.148 428 P CA 0.842 63.726 63.100 -0.359 0.000 0.822 428 P CB -0.122 31.209 31.700 -0.616 0.000 0.784 429 M N -1.018 118.560 119.600 -0.036 0.000 2.108 429 M HA -0.069 4.411 4.480 -0.001 0.000 0.261 429 M C 2.192 178.496 176.300 0.007 0.000 1.066 429 M CA 2.131 57.419 55.300 -0.020 0.000 1.107 429 M CB -1.945 30.420 32.600 -0.393 0.000 1.356 429 M HN -0.010 nan 8.290 nan 0.000 0.406 430 G N -0.816 107.973 108.800 -0.018 0.000 2.418 430 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.217 430 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.217 430 G C 1.608 176.566 174.900 0.098 0.000 1.158 430 G CA 0.908 46.067 45.100 0.099 0.000 0.771 430 G HN 0.354 nan 8.290 nan 0.000 0.545 431 V N 0.167 120.031 119.914 -0.083 0.000 2.287 431 V HA -0.169 3.951 4.120 -0.001 0.000 0.248 431 V C 2.473 178.464 176.094 -0.171 0.000 1.053 431 V CA 1.801 64.071 62.300 -0.049 0.000 1.027 431 V CB -0.561 31.131 31.823 -0.218 0.000 0.646 431 V HN 0.354 nan 8.190 nan 0.000 0.447 432 F N -1.025 118.878 119.950 -0.079 0.000 2.416 432 F HA 0.107 4.634 4.527 -0.000 0.000 0.296 432 F C 2.060 177.880 175.800 0.033 0.000 1.099 432 F CA 0.858 58.816 58.000 -0.069 0.000 1.427 432 F CB -0.308 38.675 39.000 -0.030 0.000 1.079 432 F HN 0.042 nan 8.300 nan 0.000 0.536 433 I N -0.037 120.613 120.570 0.134 0.000 2.179 433 I HA -0.312 3.858 4.170 -0.001 0.000 0.242 433 I C 2.611 178.526 176.117 -0.337 0.000 1.088 433 I CA 1.967 63.229 61.300 -0.063 0.000 1.357 433 I CB -0.699 37.195 38.000 -0.177 0.000 1.051 433 I HN 0.214 nan 8.210 nan 0.000 0.409 434 T N -1.127 113.214 114.554 -0.356 0.000 2.904 434 T HA -0.000 4.349 4.350 -0.001 0.000 0.267 434 T C 1.984 176.558 174.700 -0.211 0.000 1.059 434 T CA 0.791 62.629 62.100 -0.438 0.000 1.137 434 T CB -0.420 68.354 68.868 -0.156 0.000 0.879 434 T HN 0.310 nan 8.240 nan 0.000 0.467 435 A N 0.913 123.629 122.820 -0.173 0.000 1.858 435 A HA 0.013 4.333 4.320 -0.001 0.000 0.216 435 A C 2.148 179.654 177.584 -0.129 0.000 1.190 435 A CA 1.309 53.215 52.037 -0.220 0.000 0.617 435 A CB -1.469 17.274 19.000 -0.428 0.000 0.827 435 A HN 0.729 nan 8.150 nan 0.000 0.443 436 W N -0.394 120.875 121.300 -0.051 0.000 2.363 436 W HA -0.069 4.591 4.660 -0.000 0.000 0.296 436 W C 2.764 179.305 176.519 0.037 0.000 1.212 436 W CA 1.110 58.464 57.345 0.016 0.000 1.260 436 W CB -0.021 29.442 29.460 0.005 0.000 1.131 436 W HN 0.428 nan 8.180 nan 0.000 0.530 437 A N 0.515 123.416 122.820 0.135 0.000 1.902 437 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 437 A C 1.930 179.586 177.584 0.120 0.000 1.181 437 A CA 1.579 53.656 52.037 0.066 0.000 0.623 437 A CB -0.706 18.178 19.000 -0.194 0.000 0.818 437 A HN 0.267 nan 8.150 nan 0.000 0.443 438 R N -2.116 118.424 120.500 0.067 0.000 2.073 438 R HA -0.167 4.173 4.340 -0.001 0.000 0.234 438 R C 2.186 178.476 176.300 -0.017 0.000 1.134 438 R CA 1.738 57.855 56.100 0.028 0.000 0.952 438 R CB -0.622 29.670 30.300 -0.013 0.000 0.850 438 R HN 0.703 nan 8.270 nan 0.000 0.433 439 Y N 1.861 122.128 120.300 -0.056 0.000 2.128 439 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 439 Y C 2.252 178.188 175.900 0.060 0.000 1.154 439 Y CA 2.106 60.189 58.100 -0.028 0.000 1.149 439 Y CB -0.505 37.974 38.460 0.030 0.000 0.976 439 Y HN -0.048 nan 8.280 nan 0.000 0.505 440 T N -0.606 114.043 114.554 0.158 0.000 2.674 440 T HA -0.191 4.159 4.350 -0.001 0.000 0.265 440 T C 1.764 176.553 174.700 0.149 0.000 1.039 440 T CA 2.224 64.405 62.100 0.134 0.000 1.150 440 T CB -0.722 68.281 68.868 0.225 0.000 0.864 440 T HN 0.415 nan 8.240 nan 0.000 0.427 441 T N 1.952 116.617 114.554 0.185 0.000 2.737 441 T HA 0.082 4.432 4.350 -0.001 0.000 0.265 441 T C 2.038 176.772 174.700 0.057 0.000 1.038 441 T CA 0.845 63.131 62.100 0.310 0.000 1.144 441 T CB -0.405 68.652 68.868 0.315 0.000 0.866 441 T HN 0.287 nan 8.240 nan 0.000 0.434 442 I N 1.250 121.696 120.570 -0.208 0.000 2.286 442 I HA -0.179 3.990 4.170 -0.001 0.000 0.248 442 I C 2.668 178.630 176.117 -0.257 0.000 1.115 442 I CA 1.098 62.141 61.300 -0.430 0.000 1.392 442 I CB -0.625 36.928 38.000 -0.745 0.000 1.065 442 I HN 0.250 nan 8.210 nan 0.000 0.418 443 T N 0.662 115.047 114.554 -0.282 0.000 2.746 443 T HA -0.146 4.204 4.350 -0.001 0.000 0.267 443 T C 2.043 176.639 174.700 -0.173 0.000 1.039 443 T CA 1.461 63.411 62.100 -0.251 0.000 1.142 443 T CB -0.283 68.311 68.868 -0.457 0.000 0.866 443 T HN 0.481 nan 8.240 nan 0.000 0.444 444 A N 1.328 124.050 122.820 -0.163 0.000 1.897 444 A HA 0.286 4.606 4.320 -0.001 0.000 0.215 444 A C 2.645 180.071 177.584 -0.264 0.000 1.181 444 A CA 1.593 53.459 52.037 -0.284 0.000 0.620 444 A CB -1.045 17.637 19.000 -0.529 0.000 0.821 444 A HN 0.487 nan 8.150 nan 0.000 0.443 445 A N -0.760 121.967 122.820 -0.155 0.000 1.902 445 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 445 A C 2.159 179.733 177.584 -0.016 0.000 1.181 445 A CA 2.158 54.167 52.037 -0.047 0.000 0.623 445 A CB -0.536 18.502 19.000 0.064 0.000 0.818 445 A HN 0.523 nan 8.150 nan 0.000 0.443 446 Q N -0.087 119.688 119.800 -0.040 0.000 2.124 446 Q HA -0.019 4.321 4.340 -0.001 0.000 0.202 446 Q C 1.977 177.931 176.000 -0.077 0.000 0.977 446 Q CA 2.045 57.829 55.803 -0.032 0.000 0.850 446 Q CB -0.653 28.055 28.738 -0.049 0.000 0.901 446 Q HN 0.560 nan 8.270 nan 0.000 0.429 447 A N -1.021 121.730 122.820 -0.114 0.000 2.019 447 A HA -0.140 4.179 4.320 -0.001 0.000 0.219 447 A C 1.716 179.242 177.584 -0.096 0.000 1.164 447 A CA 1.419 53.380 52.037 -0.127 0.000 0.644 447 A CB -0.523 18.378 19.000 -0.164 0.000 0.805 447 A HN 0.519 nan 8.150 nan 0.000 0.449 448 C N -1.470 117.784 119.300 -0.078 0.000 2.563 448 C HA 0.304 4.764 4.460 -0.001 0.000 0.307 448 C C 1.598 176.611 174.990 0.038 0.000 1.371 448 C CA -0.676 58.312 59.018 -0.049 0.000 1.772 448 C CB -2.509 25.169 27.740 -0.104 0.000 2.283 448 C HN 0.676 nan 8.230 nan 0.000 0.570 449 Y N 3.572 123.834 120.300 -0.064 0.000 2.139 449 Y HA -0.277 4.273 4.550 -0.001 0.000 0.282 449 Y C 2.253 178.175 175.900 0.037 0.000 1.179 449 Y CA 2.494 60.581 58.100 -0.022 0.000 1.161 449 Y CB -0.086 38.309 38.460 -0.108 0.000 0.970 449 Y HN 0.527 nan 8.280 nan 0.000 0.511 450 D N -0.612 119.825 120.400 0.061 0.000 2.310 450 D HA -0.164 4.476 4.640 -0.001 0.000 0.212 450 D C 1.582 177.890 176.300 0.013 0.000 0.965 450 D CA 1.166 55.172 54.000 0.010 0.000 0.879 450 D CB -0.386 40.452 40.800 0.064 0.000 0.921 450 D HN 0.438 nan 8.370 nan 0.000 0.510 451 R N -0.855 119.658 120.500 0.022 0.000 2.446 451 R HA 0.245 4.585 4.340 -0.001 0.000 0.254 451 R C 0.156 176.471 176.300 0.025 0.000 0.918 451 R CA -0.678 55.450 56.100 0.046 0.000 1.069 451 R CB 0.701 31.015 30.300 0.023 0.000 1.194 451 R HN 0.058 nan 8.270 nan 0.000 0.534 452 I N 1.303 121.892 120.570 0.031 0.000 2.533 452 I HA 0.009 4.179 4.170 -0.001 0.000 0.284 452 I C 0.853 176.944 176.117 -0.043 0.000 1.109 452 I CA 0.318 61.644 61.300 0.043 0.000 1.412 452 I CB 0.611 38.708 38.000 0.163 0.000 1.396 452 I HN 0.061 nan 8.210 nan 0.000 0.543 453 I N 7.013 127.420 120.570 -0.272 0.000 2.947 453 I HA 0.148 4.317 4.170 -0.001 0.000 0.263 453 I C -0.511 175.313 176.117 -0.487 0.000 1.130 453 I CA -0.005 60.910 61.300 -0.641 0.000 1.448 453 I CB 0.027 37.405 38.000 -1.036 0.000 1.222 453 I HN 0.515 nan 8.210 nan 0.000 0.453 454 Y N 0.232 120.239 120.300 -0.488 0.000 2.521 454 Y HA 0.492 5.041 4.550 -0.001 0.000 0.332 454 Y C -1.534 174.268 175.900 -0.163 0.000 1.121 454 Y CA -1.578 56.210 58.100 -0.520 0.000 1.037 454 Y CB 1.602 39.466 38.460 -0.994 0.000 1.330 454 Y HN -0.082 nan 8.280 nan 0.000 0.452 455 C N 3.595 122.527 119.300 -0.613 0.000 2.563 455 C HA 0.563 5.023 4.460 -0.001 0.000 0.314 455 C C -1.216 173.378 174.990 -0.661 0.000 1.199 455 C CA -0.689 58.156 59.018 -0.288 0.000 1.564 455 C CB 1.531 29.388 27.740 0.196 0.000 2.173 455 C HN 0.757 nan 8.230 nan 0.000 0.485 456 D N 1.112 121.407 120.400 -0.175 0.000 2.375 456 D HA 0.419 5.058 4.640 -0.001 0.000 0.259 456 D C 0.691 177.072 176.300 0.135 0.000 1.235 456 D CA 0.358 54.340 54.000 -0.030 0.000 0.924 456 D CB 0.747 41.634 40.800 0.146 0.000 1.143 456 D HN 0.788 nan 8.370 nan 0.000 0.529 457 T N 1.973 116.626 114.554 0.164 0.000 13.029 457 T HA -0.250 4.099 4.350 -0.001 0.000 0.417 457 T C 0.514 175.361 174.700 0.244 0.000 1.457 457 T CA 1.637 63.868 62.100 0.218 0.000 2.388 457 T CB -1.035 67.917 68.868 0.141 0.000 2.799 457 T HN 0.599 nan 8.240 nan 0.000 0.661 458 D N 1.153 121.674 120.400 0.201 0.000 2.651 458 D HA 0.347 4.987 4.640 -0.001 0.000 0.280 458 D C -0.104 176.336 176.300 0.233 0.000 1.496 458 D CA 0.519 54.594 54.000 0.125 0.000 0.792 458 D CB -0.056 40.733 40.800 -0.018 0.000 1.144 458 D HN 0.701 nan 8.370 nan 0.000 0.470 459 S N 0.377 116.325 115.700 0.414 0.000 2.542 459 S HA 0.763 5.232 4.470 -0.001 0.000 0.293 459 S C -0.116 174.849 174.600 0.607 0.000 1.089 459 S CA -0.962 57.578 58.200 0.566 0.000 0.961 459 S CB 1.813 65.312 63.200 0.499 0.000 1.062 459 S HN 0.361 nan 8.310 nan 0.000 0.483 460 I N -0.304 120.632 120.570 0.610 0.000 2.436 460 I HA 0.561 4.731 4.170 -0.001 0.000 0.289 460 I C -0.886 175.501 176.117 0.451 0.000 1.010 460 I CA -0.775 60.778 61.300 0.421 0.000 1.098 460 I CB 1.471 39.548 38.000 0.128 0.000 1.266 460 I HN 0.696 nan 8.210 nan 0.000 0.434 461 H N 6.927 126.105 119.070 0.181 0.000 2.504 461 H HA 0.616 5.172 4.556 -0.001 0.000 0.322 461 H C -0.898 174.454 175.328 0.040 0.000 1.055 461 H CA -0.763 55.375 56.048 0.150 0.000 1.231 461 H CB 2.193 32.002 29.762 0.078 0.000 1.417 461 H HN 0.446 nan 8.280 nan 0.000 0.472 462 L N 2.339 123.656 121.223 0.158 0.000 2.354 462 L HA 0.290 4.630 4.340 -0.001 0.000 0.269 462 L C 0.744 177.600 176.870 -0.024 0.000 1.005 462 L CA -1.069 53.796 54.840 0.042 0.000 0.819 462 L CB 2.234 44.346 42.059 0.088 0.000 1.311 462 L HN 0.631 nan 8.230 nan 0.000 0.423 463 T N -0.927 113.590 114.554 -0.061 0.000 2.860 463 T HA 0.579 4.929 4.350 -0.001 0.000 0.299 463 T C 0.468 175.140 174.700 -0.047 0.000 1.045 463 T CA 0.229 62.306 62.100 -0.037 0.000 1.071 463 T CB 1.355 70.254 68.868 0.053 0.000 0.985 463 T HN 1.169 nan 8.240 nan 0.000 0.537 464 G N 0.891 109.651 108.800 -0.067 0.000 2.781 464 G HA2 0.008 3.968 3.960 -0.001 0.000 0.683 464 G HA3 0.008 3.968 3.960 -0.001 0.000 0.683 464 G C 0.349 175.185 174.900 -0.107 0.000 1.390 464 G CA 0.255 45.319 45.100 -0.059 0.000 0.850 464 G HN 1.889 nan 8.290 nan 0.000 0.557 465 T N -2.779 111.727 114.554 -0.079 0.000 3.043 465 T HA 0.447 4.796 4.350 -0.001 0.000 0.272 465 T C 0.442 175.099 174.700 -0.072 0.000 0.990 465 T CA 0.823 62.868 62.100 -0.092 0.000 0.897 465 T CB 0.428 69.248 68.868 -0.080 0.000 1.111 465 T HN 0.651 nan 8.240 nan 0.000 0.529 466 E N 1.393 121.566 120.200 -0.045 0.000 2.216 466 E HA 0.455 4.805 4.350 -0.001 0.000 0.279 466 E C -0.461 176.134 176.600 -0.009 0.000 0.997 466 E CA -0.726 55.656 56.400 -0.030 0.000 0.817 466 E CB 1.627 31.314 29.700 -0.021 0.000 1.096 466 E HN 0.427 nan 8.360 nan 0.000 0.393 467 I N 5.026 125.596 120.570 -0.000 0.000 2.668 467 I HA 0.010 4.179 4.170 -0.001 0.000 0.285 467 I C -2.018 174.067 176.117 -0.054 0.000 1.168 467 I CA -1.602 59.714 61.300 0.027 0.000 1.424 467 I CB -0.033 37.986 38.000 0.033 0.000 1.377 467 I HN 0.190 nan 8.210 nan 0.000 0.560 468 P HA -0.039 nan 4.420 nan 0.000 0.265 468 P C 0.179 177.404 177.300 -0.125 0.000 1.193 468 P CA 0.132 63.158 63.100 -0.123 0.000 0.765 468 P CB 0.625 32.219 31.700 -0.178 0.000 0.823 469 D N 2.318 122.667 120.400 -0.085 0.000 2.149 469 D HA -0.162 4.478 4.640 -0.001 0.000 0.198 469 D C 1.691 177.938 176.300 -0.087 0.000 0.990 469 D CA 1.056 55.014 54.000 -0.069 0.000 0.839 469 D CB -0.223 40.548 40.800 -0.048 0.000 0.948 469 D HN 0.061 nan 8.370 nan 0.000 0.460 470 V N 0.630 120.479 119.914 -0.108 0.000 2.490 470 V HA -0.141 3.979 4.120 -0.001 0.000 0.250 470 V C 1.894 177.892 176.094 -0.160 0.000 1.061 470 V CA 1.704 63.932 62.300 -0.120 0.000 1.064 470 V CB -0.399 31.349 31.823 -0.125 0.000 0.670 470 V HN 0.487 nan 8.190 nan 0.000 0.461 471 I N -3.822 116.613 120.570 -0.226 0.000 4.018 471 I HA 0.252 4.421 4.170 -0.001 0.000 0.337 471 I C 1.948 177.943 176.117 -0.203 0.000 1.327 471 I CA 0.405 61.530 61.300 -0.291 0.000 1.100 471 I CB -0.355 37.319 38.000 -0.543 0.000 1.025 471 I HN 0.040 nan 8.210 nan 0.000 0.396 472 K N 1.781 122.101 120.400 -0.133 0.000 2.074 472 K HA -0.205 4.115 4.320 -0.001 0.000 0.209 472 K C 1.233 177.841 176.600 0.012 0.000 1.048 472 K CA 2.333 58.585 56.287 -0.057 0.000 0.926 472 K CB 0.002 32.481 32.500 -0.035 0.000 0.713 472 K HN 0.343 nan 8.250 nan 0.000 0.444 473 D N -0.100 120.309 120.400 0.015 0.000 2.347 473 D HA -0.043 4.597 4.640 -0.001 0.000 0.215 473 D C 1.265 177.647 176.300 0.136 0.000 0.976 473 D CA 0.748 54.794 54.000 0.076 0.000 0.884 473 D CB 0.134 40.964 40.800 0.050 0.000 0.915 473 D HN 0.519 nan 8.370 nan 0.000 0.526 474 I N -2.873 117.743 120.570 0.077 0.000 3.974 474 I HA 0.207 4.377 4.170 -0.001 0.000 0.334 474 I C -0.274 176.030 176.117 0.312 0.000 1.437 474 I CA -0.282 61.059 61.300 0.069 0.000 1.113 474 I CB 0.507 38.484 38.000 -0.038 0.000 1.063 474 I HN -0.382 nan 8.210 nan 0.000 0.400 475 V N 2.167 122.254 119.914 0.289 0.000 2.432 475 V HA 0.441 4.560 4.120 -0.001 0.000 0.275 475 V C -0.900 175.411 176.094 0.362 0.000 1.043 475 V CA 0.086 62.593 62.300 0.345 0.000 0.925 475 V CB 1.124 33.089 31.823 0.237 0.000 0.985 475 V HN 0.425 nan 8.190 nan 0.000 0.466 476 D N 4.513 125.124 120.400 0.352 0.000 2.769 476 D HA 0.423 5.063 4.640 -0.001 0.000 0.219 476 D C -2.160 174.233 176.300 0.155 0.000 1.245 476 D CA -0.912 53.193 54.000 0.175 0.000 0.801 476 D CB 2.881 43.658 40.800 -0.038 0.000 1.598 476 D HN 0.234 nan 8.370 nan 0.000 0.485 477 P HA -0.052 nan 4.420 nan 0.000 0.223 477 P C 0.452 177.775 177.300 0.038 0.000 1.151 477 P CA 0.917 64.062 63.100 0.076 0.000 0.787 477 P CB 0.403 32.131 31.700 0.047 0.000 0.788 478 K N -1.032 119.367 120.400 -0.001 0.000 2.511 478 K HA 0.176 4.496 4.320 -0.001 0.000 0.206 478 K C 0.711 177.284 176.600 -0.044 0.000 1.333 478 K CA 0.141 56.414 56.287 -0.023 0.000 0.957 478 K CB 0.334 32.812 32.500 -0.038 0.000 1.172 478 K HN 0.158 nan 8.250 nan 0.000 0.547 479 K N 2.075 122.406 120.400 -0.115 0.000 2.447 479 K HA 0.002 4.321 4.320 -0.001 0.000 0.281 479 K C 0.114 176.731 176.600 0.027 0.000 1.031 479 K CA -0.298 55.880 56.287 -0.183 0.000 1.019 479 K CB 0.292 32.365 32.500 -0.711 0.000 0.918 479 K HN -0.104 nan 8.250 nan 0.000 0.476 480 L N 2.880 124.113 121.223 0.017 0.000 2.601 480 L HA -0.034 4.306 4.340 -0.001 0.000 0.277 480 L C 1.208 178.160 176.870 0.137 0.000 1.219 480 L CA 1.897 56.750 54.840 0.022 0.000 0.915 480 L CB -0.193 41.794 42.059 -0.120 0.000 1.160 480 L HN 0.961 nan 8.230 nan 0.000 0.494 481 G N 2.412 111.249 108.800 0.062 0.000 2.234 481 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.260 481 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.260 481 G C 0.294 175.166 174.900 -0.047 0.000 0.987 481 G CA 0.398 45.497 45.100 -0.000 0.000 0.625 481 G HN 0.639 nan 8.290 nan 0.000 0.532 482 Y N -0.994 119.267 120.300 -0.066 0.000 2.298 482 Y HA 0.506 5.055 4.550 -0.001 0.000 0.329 482 Y C 0.495 176.366 175.900 -0.048 0.000 1.293 482 Y CA -0.763 57.349 58.100 0.020 0.000 1.388 482 Y CB 0.563 39.074 38.460 0.085 0.000 1.309 482 Y HN 0.138 nan 8.280 nan 0.000 0.544 483 W N 1.706 123.142 121.300 0.226 0.000 2.342 483 W HA 0.573 5.233 4.660 -0.000 0.000 0.310 483 W C -0.304 176.403 176.519 0.314 0.000 1.128 483 W CA -0.635 56.845 57.345 0.226 0.000 1.322 483 W CB 0.458 29.997 29.460 0.133 0.000 1.251 483 W HN 0.460 nan 8.180 nan 0.000 0.439 484 A N 3.194 126.263 122.820 0.414 0.000 2.477 484 A HA 0.028 4.348 4.320 -0.001 0.000 0.246 484 A C -0.123 177.736 177.584 0.458 0.000 1.078 484 A CA -0.313 51.933 52.037 0.350 0.000 0.770 484 A CB -0.125 18.987 19.000 0.188 0.000 1.011 484 A HN 0.733 nan 8.150 nan 0.000 0.494 485 H N 2.213 121.438 119.070 0.258 0.000 3.157 485 H HA 0.110 4.666 4.556 -0.001 0.000 0.260 485 H C 0.817 176.101 175.328 -0.073 0.000 1.232 485 H CA 0.174 56.194 56.048 -0.046 0.000 1.488 485 H CB 0.336 30.091 29.762 -0.011 0.000 1.548 485 H HN 0.965 nan 8.280 nan 0.000 0.487 486 E N 3.229 123.385 120.200 -0.074 0.000 2.086 486 E HA -0.049 4.301 4.350 -0.001 0.000 0.190 486 E C -0.138 176.349 176.600 -0.189 0.000 0.975 486 E CA 0.564 56.911 56.400 -0.088 0.000 0.813 486 E CB 0.435 30.137 29.700 0.005 0.000 0.768 486 E HN 0.656 nan 8.360 nan 0.000 0.457 487 S N -1.524 114.038 115.700 -0.230 0.000 2.615 487 S HA 0.454 4.924 4.470 -0.001 0.000 0.269 487 S C -0.806 173.734 174.600 -0.101 0.000 1.161 487 S CA -1.003 57.091 58.200 -0.176 0.000 0.817 487 S CB 2.116 65.303 63.200 -0.022 0.000 1.131 487 S HN -0.067 nan 8.310 nan 0.000 0.467 488 T N 2.277 116.832 114.554 0.001 0.000 2.861 488 T HA 0.682 5.031 4.350 -0.001 0.000 0.287 488 T C -0.977 173.818 174.700 0.158 0.000 1.003 488 T CA -0.556 61.587 62.100 0.072 0.000 0.977 488 T CB 0.556 69.507 68.868 0.137 0.000 0.996 488 T HN 0.669 nan 8.240 nan 0.000 0.448 489 F N 0.633 120.620 119.950 0.062 0.000 2.522 489 F HA 0.684 5.211 4.527 -0.001 0.000 0.324 489 F C 1.111 176.788 175.800 -0.204 0.000 1.077 489 F CA -1.344 56.578 58.000 -0.129 0.000 0.944 489 F CB 1.580 40.547 39.000 -0.054 0.000 1.175 489 F HN 0.477 nan 8.300 nan 0.000 0.468 490 K N 1.309 121.480 120.400 -0.381 0.000 2.116 490 K HA 0.096 4.415 4.320 -0.001 0.000 0.203 490 K C -0.108 176.499 176.600 0.012 0.000 1.052 490 K CA 0.958 57.038 56.287 -0.345 0.000 0.952 490 K CB 0.243 32.369 32.500 -0.622 0.000 0.729 490 K HN 0.926 nan 8.250 nan 0.000 0.446 491 R N -1.567 119.008 120.500 0.124 0.000 2.716 491 R HA 0.688 5.027 4.340 -0.001 0.000 0.271 491 R C -1.791 174.687 176.300 0.297 0.000 1.028 491 R CA -0.988 55.207 56.100 0.159 0.000 0.883 491 R CB 1.572 31.720 30.300 -0.253 0.000 1.250 491 R HN 0.013 nan 8.270 nan 0.000 0.465 492 A N 0.906 123.928 122.820 0.337 0.000 2.599 492 A HA 0.763 5.082 4.320 -0.001 0.000 0.290 492 A C -1.678 176.030 177.584 0.207 0.000 1.101 492 A CA -0.892 51.207 52.037 0.103 0.000 0.674 492 A CB 2.327 20.955 19.000 -0.620 0.000 1.277 492 A HN 0.691 nan 8.150 nan 0.000 0.419 493 K N 0.630 120.954 120.400 -0.127 0.000 2.588 493 K HA 0.530 4.850 4.320 -0.001 0.000 0.250 493 K C -2.357 174.164 176.600 -0.132 0.000 0.972 493 K CA -0.321 55.982 56.287 0.027 0.000 0.821 493 K CB 1.211 33.777 32.500 0.111 0.000 1.249 493 K HN 0.623 nan 8.250 nan 0.000 0.442 494 Y N 4.752 125.065 120.300 0.022 0.000 2.334 494 Y HA 0.269 4.819 4.550 -0.001 0.000 0.336 494 Y C 0.941 176.844 175.900 0.005 0.000 0.960 494 Y CA -0.709 57.373 58.100 -0.030 0.000 1.164 494 Y CB 1.276 39.607 38.460 -0.215 0.000 1.155 494 Y HN 0.467 nan 8.280 nan 0.000 0.478 495 L N 3.087 124.373 121.223 0.104 0.000 2.168 495 L HA 0.205 4.545 4.340 -0.001 0.000 0.203 495 L C 0.912 177.800 176.870 0.031 0.000 1.078 495 L CA 0.836 55.672 54.840 -0.006 0.000 0.780 495 L CB 0.044 41.986 42.059 -0.195 0.000 0.939 495 L HN 0.642 nan 8.230 nan 0.000 0.451 496 R N -1.262 119.280 120.500 0.069 0.000 2.855 496 R HA 0.217 4.557 4.340 -0.001 0.000 0.274 496 R C -1.312 175.088 176.300 0.166 0.000 0.997 496 R CA -0.863 55.293 56.100 0.092 0.000 0.856 496 R CB 0.597 30.934 30.300 0.061 0.000 1.378 496 R HN -0.162 nan 8.270 nan 0.000 0.462 497 Q N 1.392 121.312 119.800 0.199 0.000 2.286 497 Q HA 0.081 4.421 4.340 -0.001 0.000 0.290 497 Q C -0.520 175.635 176.000 0.258 0.000 1.049 497 Q CA 0.796 56.774 55.803 0.293 0.000 0.923 497 Q CB 0.399 29.258 28.738 0.201 0.000 1.183 497 Q HN 0.532 nan 8.270 nan 0.000 0.383 498 K N 0.151 120.773 120.400 0.371 0.000 3.130 498 K HA -0.191 4.128 4.320 -0.001 0.000 0.282 498 K C -0.846 175.821 176.600 0.112 0.000 1.145 498 K CA 0.992 57.438 56.287 0.265 0.000 0.831 498 K CB -1.695 30.913 32.500 0.180 0.000 1.226 498 K HN 0.626 nan 8.250 nan 0.000 0.478 499 T N 0.581 115.212 114.554 0.127 0.000 3.077 499 T HA 0.459 4.809 4.350 -0.001 0.000 0.359 499 T C -0.875 173.896 174.700 0.118 0.000 1.108 499 T CA -0.764 61.380 62.100 0.073 0.000 1.170 499 T CB 0.159 69.075 68.868 0.080 0.000 1.045 499 T HN 0.316 nan 8.240 nan 0.000 0.505 500 Y N 0.930 121.115 120.300 -0.192 0.000 2.725 500 Y HA 0.841 5.391 4.550 -0.001 0.000 0.333 500 Y C -1.647 173.765 175.900 -0.812 0.000 1.242 500 Y CA -1.994 55.815 58.100 -0.484 0.000 1.059 500 Y CB 1.122 38.929 38.460 -1.089 0.000 1.306 500 Y HN 0.465 nan 8.280 nan 0.000 0.454 501 I N -0.425 119.621 120.570 -0.872 0.000 2.865 501 I HA 0.768 4.938 4.170 -0.001 0.000 0.302 501 I C -1.613 174.039 176.117 -0.775 0.000 1.140 501 I CA -1.189 59.448 61.300 -1.106 0.000 1.021 501 I CB 2.666 39.751 38.000 -1.525 0.000 1.233 501 I HN 0.766 nan 8.210 nan 0.000 0.427 502 Q N 2.413 121.839 119.800 -0.623 0.000 2.315 502 Q HA 0.382 4.722 4.340 -0.001 0.000 0.273 502 Q C -1.867 174.155 176.000 0.036 0.000 1.053 502 Q CA -0.827 54.809 55.803 -0.278 0.000 0.817 502 Q CB 3.044 31.581 28.738 -0.335 0.000 1.326 502 Q HN 0.543 nan 8.270 nan 0.000 0.423 503 D N 2.541 123.112 120.400 0.285 0.000 2.412 503 D HA 0.383 5.023 4.640 -0.001 0.000 0.224 503 D C -0.856 175.421 176.300 -0.038 0.000 1.093 503 D CA -0.106 54.003 54.000 0.182 0.000 0.850 503 D CB 0.698 41.529 40.800 0.052 0.000 1.046 503 D HN 0.370 nan 8.370 nan 0.000 0.507 504 I N 3.217 123.761 120.570 -0.044 0.000 2.331 504 I HA 0.166 4.335 4.170 -0.001 0.000 0.292 504 I C 0.083 176.119 176.117 -0.134 0.000 0.998 504 I CA -0.910 60.354 61.300 -0.060 0.000 1.267 504 I CB 0.827 38.832 38.000 0.008 0.000 1.386 504 I HN 0.206 nan 8.210 nan 0.000 0.476 505 Y N 6.704 126.953 120.300 -0.086 0.000 2.650 505 Y HA 0.117 4.667 4.550 -0.001 0.000 0.331 505 Y C 0.441 176.324 175.900 -0.029 0.000 1.165 505 Y CA 0.068 58.058 58.100 -0.183 0.000 1.473 505 Y CB 0.244 38.519 38.460 -0.308 0.000 1.224 505 Y HN 0.328 nan 8.280 nan 0.000 0.533 506 M N 3.745 123.473 119.600 0.214 0.000 2.530 506 M HA 0.378 4.858 4.480 -0.001 0.000 0.307 506 M C -0.846 175.578 176.300 0.206 0.000 1.161 506 M CA -1.072 54.326 55.300 0.164 0.000 0.903 506 M CB 2.436 35.099 32.600 0.105 0.000 1.711 506 M HN 0.506 nan 8.290 nan 0.000 0.451 507 K N 1.252 121.729 120.400 0.128 0.000 2.292 507 K HA 0.315 4.635 4.320 -0.001 0.000 0.257 507 K C -0.659 175.973 176.600 0.054 0.000 0.940 507 K CA -0.411 55.933 56.287 0.096 0.000 0.811 507 K CB 1.617 34.161 32.500 0.073 0.000 1.120 507 K HN 0.517 nan 8.250 nan 0.000 0.428 508 E N 3.241 123.465 120.200 0.039 0.000 2.223 508 E HA 0.222 4.571 4.350 -0.001 0.000 0.282 508 E C -1.037 175.570 176.600 0.012 0.000 1.046 508 E CA -0.132 56.282 56.400 0.023 0.000 0.857 508 E CB 1.213 30.923 29.700 0.017 0.000 1.055 508 E HN 0.407 nan 8.360 nan 0.000 0.409 512 K N 0.182 120.582 120.400 0.001 0.000 2.422 512 K HA 0.594 4.914 4.320 -0.001 0.000 0.251 512 K C -1.264 175.340 176.600 0.007 0.000 0.933 512 K CA -1.021 55.267 56.287 0.001 0.000 0.798 512 K CB 2.900 35.398 32.500 -0.004 0.000 1.238 512 K HN 0.034 nan 8.250 nan 0.000 0.428 513 L N 3.914 125.143 121.223 0.010 0.000 2.278 513 L HA 0.304 4.643 4.340 -0.001 0.000 0.287 513 L C -0.678 176.201 176.870 0.015 0.000 1.072 513 L CA -0.180 54.672 54.840 0.020 0.000 0.819 513 L CB 0.931 43.004 42.059 0.025 0.000 1.176 513 L HN 0.485 nan 8.230 nan 0.000 0.435 514 V N 1.305 121.230 119.914 0.019 0.000 3.113 514 V HA 0.660 4.780 4.120 -0.001 0.000 0.316 514 V C -0.067 176.037 176.094 0.017 0.000 1.125 514 V CA -1.182 61.124 62.300 0.010 0.000 1.026 514 V CB 1.605 33.429 31.823 0.002 0.000 1.080 514 V HN 0.608 nan 8.190 nan 0.000 0.444 515 E N 1.095 121.293 120.200 -0.004 0.000 2.414 515 E HA 0.510 4.860 4.350 -0.001 0.000 0.263 515 E C 0.424 177.024 176.600 0.000 0.000 1.000 515 E CA 1.297 57.689 56.400 -0.012 0.000 0.914 515 E CB 0.699 30.359 29.700 -0.066 0.000 0.948 515 E HN 1.098 nan 8.360 nan 0.000 0.444 516 G N 0.899 109.725 108.800 0.042 0.000 3.175 516 G HA2 0.595 4.554 3.960 -0.001 0.000 0.255 516 G HA3 0.595 4.554 3.960 -0.001 0.000 0.255 516 G C -0.711 174.213 174.900 0.040 0.000 1.352 516 G CA -0.534 44.609 45.100 0.071 0.000 1.037 516 G HN 0.430 nan 8.290 nan 0.000 0.556 517 S N -0.421 115.294 115.700 0.025 0.000 2.599 517 S HA 0.536 5.006 4.470 -0.001 0.000 0.294 517 S C -1.854 172.549 174.600 -0.327 0.000 1.094 517 S CA -0.953 57.189 58.200 -0.096 0.000 0.931 517 S CB 2.547 65.724 63.200 -0.037 0.000 1.093 517 S HN 0.267 nan 8.310 nan 0.000 0.488 518 P HA -0.094 nan 4.420 nan 0.000 0.216 518 P C 0.167 177.357 177.300 -0.184 0.000 1.150 518 P CA 1.265 63.870 63.100 -0.826 0.000 0.843 518 P CB 0.092 31.457 31.700 -0.559 0.000 0.787 519 D N -1.964 118.379 120.400 -0.096 0.000 2.349 519 D HA 0.017 4.657 4.640 -0.001 0.000 0.215 519 D C -0.014 176.290 176.300 0.007 0.000 1.016 519 D CA 0.894 54.881 54.000 -0.022 0.000 0.870 519 D CB -0.145 40.638 40.800 -0.028 0.000 0.917 519 D HN 0.150 nan 8.370 nan 0.000 0.524 520 D N -0.244 120.185 120.400 0.048 0.000 2.411 520 D HA 0.142 4.782 4.640 -0.001 0.000 0.239 520 D C -1.473 174.912 176.300 0.140 0.000 1.307 520 D CA -0.660 53.366 54.000 0.044 0.000 0.930 520 D CB 0.109 40.921 40.800 0.020 0.000 1.395 520 D HN 0.041 nan 8.370 nan 0.000 0.536 521 Y N -0.680 119.607 120.300 -0.023 0.000 2.656 521 Y HA 0.547 5.096 4.550 -0.001 0.000 0.334 521 Y C 0.209 176.134 175.900 0.042 0.000 1.179 521 Y CA -0.481 57.637 58.100 0.030 0.000 1.050 521 Y CB 1.015 39.534 38.460 0.099 0.000 1.308 521 Y HN -0.050 nan 8.280 nan 0.000 0.456 522 T N -3.054 111.522 114.554 0.036 0.000 2.964 522 T HA 0.363 4.713 4.350 -0.001 0.000 0.250 522 T C -0.590 174.179 174.700 0.114 0.000 0.982 522 T CA 0.405 62.468 62.100 -0.061 0.000 0.959 522 T CB 0.193 69.050 68.868 -0.018 0.000 1.141 522 T HN 0.519 nan 8.240 nan 0.000 0.494 523 D N 0.754 121.328 120.400 0.290 0.000 2.619 523 D HA 0.538 5.178 4.640 -0.001 0.000 0.241 523 D C -1.031 175.431 176.300 0.272 0.000 1.087 523 D CA -0.609 53.532 54.000 0.235 0.000 0.851 523 D CB 1.669 42.547 40.800 0.131 0.000 1.474 523 D HN 0.097 nan 8.370 nan 0.000 0.478 524 I N 1.878 122.548 120.570 0.167 0.000 2.307 524 I HA 0.228 4.397 4.170 -0.001 0.000 0.289 524 I C 0.202 176.348 176.117 0.048 0.000 1.021 524 I CA -0.520 60.801 61.300 0.034 0.000 1.224 524 I CB 0.730 38.710 38.000 -0.034 0.000 1.376 524 I HN 0.190 nan 8.210 nan 0.000 0.470 525 K N 6.260 126.686 120.400 0.042 0.000 2.211 525 K HA 0.312 4.632 4.320 -0.001 0.000 0.275 525 K C -0.807 175.856 176.600 0.106 0.000 1.024 525 K CA -0.550 55.778 56.287 0.068 0.000 0.887 525 K CB 1.071 33.593 32.500 0.037 0.000 1.084 525 K HN 0.256 nan 8.250 nan 0.000 0.463 526 F N 3.043 122.970 119.950 -0.039 0.000 2.456 526 F HA 0.215 4.741 4.527 -0.000 0.000 0.358 526 F C -0.140 175.586 175.800 -0.124 0.000 1.095 526 F CA 0.193 58.160 58.000 -0.056 0.000 1.216 526 F CB 1.174 40.147 39.000 -0.044 0.000 1.125 526 F HN 0.372 nan 8.300 nan 0.000 0.549 527 S N 5.404 120.673 115.700 -0.718 0.000 2.561 527 S HA 0.716 5.186 4.470 -0.001 0.000 0.303 527 S C -1.609 172.369 174.600 -1.036 0.000 1.110 527 S CA -0.625 57.169 58.200 -0.676 0.000 1.034 527 S CB 0.955 63.925 63.200 -0.384 0.000 1.010 527 S HN 0.421 nan 8.310 nan 0.000 0.482 528 V N 6.351 125.725 119.914 -0.901 0.000 2.357 528 V HA 0.542 4.662 4.120 -0.001 0.000 0.284 528 V C -0.503 175.158 176.094 -0.720 0.000 1.018 528 V CA -0.795 60.947 62.300 -0.931 0.000 0.841 528 V CB 1.570 32.929 31.823 -0.774 0.000 0.991 528 V HN 0.708 nan 8.190 nan 0.000 0.437 529 K N 3.403 123.272 120.400 -0.884 0.000 2.367 529 K HA 0.568 4.888 4.320 -0.001 0.000 0.263 529 K C -0.970 175.300 176.600 -0.550 0.000 1.000 529 K CA -0.199 55.630 56.287 -0.762 0.000 0.891 529 K CB 1.681 33.477 32.500 -1.175 0.000 1.117 529 K HN 0.699 nan 8.250 nan 0.000 0.443 530 C N 2.779 121.878 119.300 -0.336 0.000 3.027 530 C HA 0.421 4.881 4.460 -0.001 0.000 0.350 530 C C 0.019 174.917 174.990 -0.153 0.000 1.042 530 C CA -0.713 58.188 59.018 -0.194 0.000 1.350 530 C CB -0.288 27.333 27.740 -0.197 0.000 1.809 530 C HN 0.911 nan 8.230 nan 0.000 0.513 531 A N 3.652 126.449 122.820 -0.039 0.000 2.580 531 A HA 0.439 4.758 4.320 -0.001 0.000 0.244 531 A C 1.631 179.252 177.584 0.062 0.000 1.045 531 A CA 1.610 53.655 52.037 0.014 0.000 0.761 531 A CB -0.431 18.612 19.000 0.072 0.000 0.962 531 A HN 2.631 nan 8.150 nan 0.000 0.512 532 G N 1.662 110.473 108.800 0.018 0.000 2.336 532 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.233 532 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.233 532 G C 0.527 175.283 174.900 -0.241 0.000 1.053 532 G CA 0.376 45.535 45.100 0.099 0.000 0.625 532 G HN 1.182 nan 8.290 nan 0.000 0.511 533 M N 3.766 122.922 119.600 -0.740 0.000 2.220 533 M HA 0.438 4.918 4.480 -0.001 0.000 0.343 533 M C 1.220 177.258 176.300 -0.436 0.000 1.470 533 M CA 0.482 55.160 55.300 -1.037 0.000 1.161 533 M CB 0.292 32.224 32.600 -1.113 0.000 1.737 533 M HN 0.490 nan 8.290 nan 0.000 0.464 534 T N 1.082 115.467 114.554 -0.282 0.000 2.754 534 T HA 0.153 4.503 4.350 -0.001 0.000 0.286 534 T C 0.741 175.360 174.700 -0.135 0.000 0.997 534 T CA -0.815 61.195 62.100 -0.150 0.000 0.982 534 T CB 0.625 69.450 68.868 -0.073 0.000 1.027 534 T HN 0.588 nan 8.240 nan 0.000 0.529 535 D N 0.314 120.658 120.400 -0.092 0.000 2.097 535 D HA -0.076 4.563 4.640 -0.001 0.000 0.195 535 D C 2.008 178.276 176.300 -0.054 0.000 0.989 535 D CA 1.326 55.278 54.000 -0.080 0.000 0.827 535 D CB -0.141 40.624 40.800 -0.058 0.000 0.966 535 D HN 0.598 nan 8.370 nan 0.000 0.456 536 K N 0.235 120.617 120.400 -0.031 0.000 2.147 536 K HA -0.050 4.269 4.320 -0.001 0.000 0.205 536 K C 2.218 178.826 176.600 0.014 0.000 1.049 536 K CA 0.616 56.900 56.287 -0.006 0.000 0.936 536 K CB -0.006 32.495 32.500 0.001 0.000 0.722 536 K HN 0.210 nan 8.250 nan 0.000 0.446 537 I N 0.891 121.465 120.570 0.007 0.000 2.617 537 I HA -0.202 3.968 4.170 -0.001 0.000 0.256 537 I C 1.870 178.022 176.117 0.059 0.000 1.167 537 I CA 0.975 62.313 61.300 0.062 0.000 1.469 537 I CB -0.103 37.932 38.000 0.059 0.000 1.098 537 I HN 0.070 nan 8.210 nan 0.000 0.436 538 K N 0.986 121.361 120.400 -0.042 0.000 2.211 538 K HA -0.155 4.165 4.320 -0.001 0.000 0.203 538 K C 1.915 178.512 176.600 -0.004 0.000 1.050 538 K CA 1.029 57.263 56.287 -0.088 0.000 0.945 538 K CB -0.015 32.386 32.500 -0.166 0.000 0.732 538 K HN 0.065 nan 8.250 nan 0.000 0.451 539 K N 0.931 121.348 120.400 0.028 0.000 2.283 539 K HA -0.085 4.235 4.320 -0.001 0.000 0.202 539 K C 1.440 178.098 176.600 0.097 0.000 1.048 539 K CA 0.954 57.276 56.287 0.058 0.000 0.948 539 K CB 0.163 32.686 32.500 0.039 0.000 0.742 539 K HN 0.092 nan 8.250 nan 0.000 0.458 540 E N -0.010 120.280 120.200 0.150 0.000 2.478 540 E HA 0.010 4.360 4.350 -0.001 0.000 0.194 540 E C -0.045 176.747 176.600 0.321 0.000 1.045 540 E CA 0.152 56.687 56.400 0.225 0.000 0.868 540 E CB 0.128 29.993 29.700 0.275 0.000 0.885 540 E HN -0.037 nan 8.360 nan 0.000 0.505 541 V N 2.336 122.379 119.914 0.214 0.000 2.583 541 V HA 0.181 4.301 4.120 -0.001 0.000 0.287 541 V C 0.685 176.833 176.094 0.090 0.000 1.051 541 V CA -0.015 62.354 62.300 0.115 0.000 1.010 541 V CB 1.242 32.998 31.823 -0.112 0.000 0.988 541 V HN 0.222 nan 8.190 nan 0.000 0.478 542 T N 0.773 115.343 114.554 0.027 0.000 2.887 542 T HA 0.499 4.849 4.350 -0.001 0.000 0.292 542 T C 0.569 175.219 174.700 -0.084 0.000 1.087 542 T CA -0.493 61.489 62.100 -0.195 0.000 1.009 542 T CB 1.189 70.006 68.868 -0.085 0.000 1.203 542 T HN 0.172 nan 8.240 nan 0.000 0.518 543 F N 0.855 120.658 119.950 -0.244 0.000 2.134 543 F HA 0.039 4.566 4.527 -0.001 0.000 0.299 543 F C 2.407 178.240 175.800 0.056 0.000 1.097 543 F CA 1.620 59.601 58.000 -0.032 0.000 1.264 543 F CB -0.155 38.802 39.000 -0.072 0.000 1.001 543 F HN 0.635 nan 8.300 nan 0.000 0.479 544 E N -0.342 119.982 120.200 0.205 0.000 2.216 544 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 544 E C 1.583 178.277 176.600 0.156 0.000 0.988 544 E CA 1.106 57.602 56.400 0.160 0.000 0.834 544 E CB -0.382 29.379 29.700 0.101 0.000 0.772 544 E HN 0.492 nan 8.360 nan 0.000 0.479 545 N N -0.462 118.346 118.700 0.179 0.000 2.280 545 N HA -0.065 4.674 4.740 -0.001 0.000 0.192 545 N C -0.284 175.405 175.510 0.298 0.000 1.109 545 N CA -0.165 53.026 53.050 0.236 0.000 0.855 545 N CB -0.233 38.425 38.487 0.285 0.000 0.974 545 N HN -0.021 nan 8.380 nan 0.000 0.482 546 F N 2.317 122.282 119.950 0.025 0.000 2.541 546 F HA 0.360 4.887 4.527 -0.001 0.000 0.347 546 F C -0.118 175.666 175.800 -0.027 0.000 1.242 546 F CA -0.377 57.564 58.000 -0.098 0.000 1.123 546 F CB -0.290 38.577 39.000 -0.221 0.000 1.354 546 F HN -0.092 nan 8.300 nan 0.000 0.621 547 K N 2.580 122.865 120.400 -0.192 0.000 2.533 547 K HA 0.450 4.770 4.320 -0.001 0.000 0.272 547 K C -1.268 175.242 176.600 -0.150 0.000 0.985 547 K CA -1.231 54.965 56.287 -0.152 0.000 0.876 547 K CB 2.226 34.725 32.500 -0.002 0.000 1.452 547 K HN -0.038 nan 8.250 nan 0.000 0.439 548 V N 1.766 121.610 119.914 -0.117 0.000 2.493 548 V HA 0.190 4.310 4.120 -0.001 0.000 0.292 548 V C 1.206 177.291 176.094 -0.016 0.000 1.016 548 V CA 1.785 64.043 62.300 -0.072 0.000 1.097 548 V CB 0.117 31.907 31.823 -0.056 0.000 0.947 548 V HN 1.124 nan 8.190 nan 0.000 0.479 549 G N 4.719 113.524 108.800 0.008 0.000 2.184 549 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.206 549 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.206 549 G C 0.079 175.008 174.900 0.047 0.000 0.995 549 G CA -0.065 45.043 45.100 0.013 0.000 0.651 549 G HN 0.776 nan 8.290 nan 0.000 0.511 550 F N 2.320 122.241 119.950 -0.049 0.000 2.572 550 F HA 0.527 5.054 4.527 -0.000 0.000 0.370 550 F C 0.462 176.269 175.800 0.012 0.000 1.103 550 F CA 0.947 58.943 58.000 -0.007 0.000 1.286 550 F CB 1.060 40.061 39.000 0.001 0.000 1.105 550 F HN 0.324 nan 8.300 nan 0.000 0.583 551 S N 6.804 122.165 115.700 -0.564 0.000 2.605 551 S HA 0.596 5.066 4.470 -0.001 0.000 0.279 551 S C -0.886 173.488 174.600 -0.377 0.000 1.166 551 S CA -0.867 57.167 58.200 -0.277 0.000 0.975 551 S CB 0.672 63.787 63.200 -0.142 0.000 1.111 551 S HN 0.829 nan 8.310 nan 0.000 0.465 552 R N 3.056 123.460 120.500 -0.161 0.000 3.407 552 R HA 0.610 4.949 4.340 -0.001 0.000 0.249 552 R C -0.067 176.253 176.300 0.033 0.000 1.359 552 R CA -0.733 55.312 56.100 -0.091 0.000 1.012 552 R CB 0.171 30.433 30.300 -0.064 0.000 1.511 552 R HN 0.594 nan 8.270 nan 0.000 0.474 553 K N 0.283 120.717 120.400 0.058 0.000 4.224 553 K HA 0.466 4.785 4.320 -0.001 0.000 0.287 553 K C 0.050 176.690 176.600 0.066 0.000 1.001 553 K CA -0.377 55.937 56.287 0.046 0.000 1.773 553 K CB 0.400 32.909 32.500 0.016 0.000 3.230 553 K HN 0.403 nan 8.250 nan 0.000 0.889 554 M N 1.390 121.015 119.600 0.043 0.000 2.144 554 M HA 0.482 4.962 4.480 -0.001 0.000 0.356 554 M C -0.890 175.430 176.300 0.033 0.000 1.217 554 M CA -0.108 55.213 55.300 0.036 0.000 1.087 554 M CB 1.108 33.719 32.600 0.017 0.000 1.609 554 M HN 0.173 nan 8.290 nan 0.000 0.467 555 K N 4.090 124.512 120.400 0.037 0.000 2.551 555 K HA 0.688 5.008 4.320 -0.001 0.000 0.269 555 K C -2.953 173.663 176.600 0.026 0.000 0.949 555 K CA -1.288 55.013 56.287 0.023 0.000 0.849 555 K CB 2.901 35.410 32.500 0.015 0.000 1.411 555 K HN 0.449 nan 8.250 nan 0.000 0.432 556 P HA 0.253 nan 4.420 nan 0.000 0.279 556 P C -1.573 175.744 177.300 0.029 0.000 1.282 556 P CA -0.396 62.718 63.100 0.022 0.000 0.788 556 P CB 0.766 32.479 31.700 0.021 0.000 1.139 557 K N 0.197 120.616 120.400 0.030 0.000 2.587 557 K HA 0.336 4.656 4.320 -0.001 0.000 0.256 557 K C -2.866 173.751 176.600 0.028 0.000 0.974 557 K CA -1.723 54.579 56.287 0.025 0.000 0.855 557 K CB 1.727 34.240 32.500 0.020 0.000 1.292 557 K HN 0.248 nan 8.250 nan 0.000 0.444 558 P HA 0.075 nan 4.420 nan 0.000 0.271 558 P C -0.671 176.630 177.300 0.001 0.000 1.216 558 P CA -0.401 62.713 63.100 0.024 0.000 0.776 558 P CB 1.028 32.691 31.700 -0.062 0.000 0.881 559 V N -0.260 119.665 119.914 0.018 0.000 2.962 559 V HA 0.483 4.603 4.120 -0.001 0.000 0.313 559 V C -0.607 175.495 176.094 0.014 0.000 1.099 559 V CA -0.972 61.336 62.300 0.013 0.000 0.971 559 V CB 2.278 34.112 31.823 0.018 0.000 1.028 559 V HN 0.291 nan 8.190 nan 0.000 0.430 560 Q N 2.185 121.999 119.800 0.024 0.000 2.331 560 Q HA 0.645 4.985 4.340 -0.001 0.000 0.257 560 Q C -0.244 175.761 176.000 0.009 0.000 0.957 560 Q CA -0.146 55.677 55.803 0.032 0.000 0.923 560 Q CB 1.735 30.535 28.738 0.103 0.000 1.212 560 Q HN 1.111 nan 8.270 nan 0.000 0.443 561 V N 0.186 120.091 119.914 -0.015 0.000 3.164 561 V HA 0.802 4.921 4.120 -0.001 0.000 0.313 561 V C -2.707 173.363 176.094 -0.040 0.000 1.188 561 V CA -2.798 59.491 62.300 -0.018 0.000 1.058 561 V CB 2.100 33.921 31.823 -0.004 0.000 1.110 561 V HN 0.473 nan 8.190 nan 0.000 0.453 562 P HA 0.593 nan 4.420 nan 0.000 0.295 562 P C -0.292 177.004 177.300 -0.006 0.000 1.354 562 P CA 0.210 63.296 63.100 -0.025 0.000 0.814 562 P CB 0.854 32.551 31.700 -0.005 0.000 0.935 563 G N 1.693 110.475 108.800 -0.031 0.000 2.413 563 G HA2 0.518 4.478 3.960 -0.001 0.000 0.285 563 G HA3 0.518 4.478 3.960 -0.001 0.000 0.285 563 G C -0.221 174.421 174.900 -0.429 0.000 1.337 563 G CA -0.389 44.627 45.100 -0.140 0.000 1.324 563 G HN 0.514 nan 8.290 nan 0.000 0.611 564 G N 0.607 108.841 108.800 -0.943 0.000 2.543 564 G HA2 0.631 4.590 3.960 -0.001 0.000 0.202 564 G HA3 0.631 4.590 3.960 -0.001 0.000 0.202 564 G C 0.692 175.399 174.900 -0.321 0.000 1.897 564 G CA 0.487 45.309 45.100 -0.462 0.000 0.726 564 G HN 1.654 nan 8.290 nan 0.000 0.804 565 V N -0.173 119.578 119.914 -0.271 0.000 2.843 565 V HA 0.457 4.577 4.120 -0.001 0.000 0.305 565 V C 0.237 176.381 176.094 0.083 0.000 1.120 565 V CA -0.570 61.711 62.300 -0.033 0.000 1.254 565 V CB 0.657 32.509 31.823 0.047 0.000 0.901 565 V HN 0.708 nan 8.190 nan 0.000 0.503 566 V N 4.924 124.902 119.914 0.107 0.000 3.120 566 V HA 0.535 4.655 4.120 -0.001 0.000 0.303 566 V C -0.662 175.492 176.094 0.100 0.000 1.238 566 V CA -0.892 61.467 62.300 0.100 0.000 1.008 566 V CB 2.338 34.193 31.823 0.054 0.000 1.064 566 V HN 0.948 nan 8.190 nan 0.000 0.434 567 L N 5.433 126.694 121.223 0.062 0.000 2.264 567 L HA 0.730 5.069 4.340 -0.001 0.000 0.289 567 L C -0.251 176.628 176.870 0.016 0.000 1.044 567 L CA -0.503 54.367 54.840 0.050 0.000 0.807 567 L CB 1.563 43.632 42.059 0.017 0.000 1.192 567 L HN 0.660 nan 8.230 nan 0.000 0.425 568 V N -0.779 119.147 119.914 0.021 0.000 3.113 568 V HA 0.642 4.762 4.120 -0.001 0.000 0.316 568 V C -0.839 175.261 176.094 0.010 0.000 1.125 568 V CA -0.937 61.368 62.300 0.008 0.000 1.026 568 V CB 2.434 34.263 31.823 0.010 0.000 1.080 568 V HN 0.513 nan 8.190 nan 0.000 0.444 569 D N 0.861 121.265 120.400 0.007 0.000 2.252 569 D HA 0.556 5.196 4.640 -0.001 0.000 0.245 569 D C -0.744 175.567 176.300 0.018 0.000 1.009 569 D CA 0.004 54.011 54.000 0.012 0.000 0.870 569 D CB 2.742 43.545 40.800 0.005 0.000 1.251 569 D HN 0.818 nan 8.370 nan 0.000 0.460 570 D N -0.850 119.567 120.400 0.029 0.000 2.574 570 D HA 0.505 5.145 4.640 -0.001 0.000 0.210 570 D C -0.859 175.471 176.300 0.049 0.000 1.277 570 D CA 0.134 54.156 54.000 0.036 0.000 1.121 570 D CB 1.197 42.023 40.800 0.043 0.000 1.192 570 D HN 0.250 nan 8.370 nan 0.000 0.602 571 T N -0.473 114.124 114.554 0.072 0.000 2.885 571 T HA 0.456 4.806 4.350 -0.001 0.000 0.322 571 T C -1.646 173.153 174.700 0.166 0.000 1.387 571 T CA -0.529 61.626 62.100 0.091 0.000 1.041 571 T CB 1.116 70.008 68.868 0.039 0.000 1.287 571 T HN 0.242 nan 8.240 nan 0.000 0.491 572 F N 1.503 121.471 119.950 0.031 0.000 2.561 572 F HA 0.657 5.184 4.527 -0.001 0.000 0.313 572 F C -0.853 174.987 175.800 0.066 0.000 1.126 572 F CA -0.133 57.897 58.000 0.050 0.000 0.918 572 F CB 1.999 41.040 39.000 0.068 0.000 1.199 572 F HN 0.548 nan 8.300 nan 0.000 0.444 573 T N 6.660 120.894 114.554 -0.532 0.000 2.916 573 T HA 0.471 4.820 4.350 -0.001 0.000 0.298 573 T C -0.411 174.018 174.700 -0.452 0.000 1.031 573 T CA -0.501 61.432 62.100 -0.278 0.000 0.993 573 T CB 1.615 70.373 68.868 -0.183 0.000 1.045 573 T HN 0.421 nan 8.240 nan 0.000 0.454 574 I N 4.136 124.661 120.570 -0.074 0.000 2.311 574 I HA 0.139 4.309 4.170 -0.001 0.000 0.297 574 I C 0.991 177.058 176.117 -0.084 0.000 1.131 574 I CA -0.389 60.880 61.300 -0.051 0.000 1.289 574 I CB 0.072 38.111 38.000 0.065 0.000 1.446 574 I HN 0.307 nan 8.210 nan 0.000 0.524 575 K N 0.000 120.322 120.400 -0.130 0.000 2.780 575 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 575 K CA 0.000 56.232 56.287 -0.092 0.000 0.838 575 K CB 0.000 32.439 32.500 -0.102 0.000 1.064 575 K HN 0.000 nan 8.250 nan 0.000 0.543