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 3hno_1_C DATA FIRST_RESID 2 DATA SEQUENCE AAKNAFYAQS GGVTAVINAS AAGVIEAARK QSGKIGRIYA GRNGIIGALT DATA SEQUENCE EDLIDTGQES DAAISALRYT PSGAFGSCRY KXXXXXXNRR EYERLIEVFK DATA SEQUENCE AHDIGYFFYN GGGDSADTCL KVSQLSGTLG YPIQAIHVPK TVDNDLPITD DATA SEQUENCE CCPGFGSVAK YIAVSTLEAS FDVASMSATS TKVFVLEVMG RHAGWIAAAG DATA SEQUENCE GLASSPEREI PVVILFPEIS FDKQKFLAKV DSCVKKFGYC SVVVSEGVKG DATA SEQUENCE DDGKFXXXXX XXXXXXXXXX GGVAPVVASM VKEGLGLKYH WGVADYLQRA DATA SEQUENCE ARHIASKTDV EQAYAMGQAA VEFAVQGHNS VMPTIERISA XPYQWKVGMA DATA SEQUENCE QLSQVANVEK MMPENFITED GFGITDLCRE YLAPLIEGED YPPYKDGLPD DATA SEQUENCE YVRLKNVAVP KKLSGFT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.574 177.584 -0.016 0.000 1.274 2 A CA 0.000 52.042 52.037 0.008 0.000 0.836 2 A CB 0.000 19.010 19.000 0.016 0.000 0.831 3 A N 0.059 122.875 122.820 -0.007 0.000 2.687 3 A HA -0.218 4.102 4.320 -0.000 0.000 0.299 3 A C 0.737 178.262 177.584 -0.098 0.000 1.497 3 A CA 1.791 53.792 52.037 -0.060 0.000 0.751 3 A CB -2.180 16.726 19.000 -0.157 0.000 1.048 3 A HN 0.667 nan 8.150 nan 0.000 0.464 4 K N -0.765 119.637 120.400 0.003 0.000 2.402 4 K HA 0.100 4.420 4.320 -0.000 0.000 0.204 4 K C 0.175 176.887 176.600 0.187 0.000 1.056 4 K CA -0.339 55.996 56.287 0.081 0.000 1.069 4 K CB 0.328 32.886 32.500 0.096 0.000 0.888 4 K HN 0.610 nan 8.250 nan 0.000 0.546 5 N N 1.425 120.210 118.700 0.142 0.000 2.483 5 N HA 0.292 5.032 4.740 -0.000 0.000 0.269 5 N C -0.669 174.999 175.510 0.262 0.000 1.209 5 N CA -0.058 53.085 53.050 0.155 0.000 0.969 5 N CB 1.335 39.910 38.487 0.147 0.000 1.173 5 N HN 0.065 nan 8.380 nan 0.000 0.475 6 A N 0.588 123.545 122.820 0.228 0.000 2.355 6 A HA 0.668 4.988 4.320 -0.000 0.000 0.324 6 A C -1.368 176.404 177.584 0.313 0.000 1.117 6 A CA -0.589 51.640 52.037 0.319 0.000 0.785 6 A CB 0.692 19.917 19.000 0.375 0.000 1.254 6 A HN 0.556 nan 8.150 nan 0.000 0.453 7 F N 1.862 121.897 119.950 0.141 0.000 2.477 7 F HA 0.618 5.145 4.527 -0.000 0.000 0.335 7 F C -1.288 174.584 175.800 0.118 0.000 1.130 7 F CA -0.805 57.269 58.000 0.123 0.000 0.948 7 F CB 1.365 40.388 39.000 0.037 0.000 1.154 7 F HN 0.605 nan 8.300 nan 0.000 0.439 8 Y N 5.235 125.102 120.300 -0.723 0.000 2.409 8 Y HA 0.809 5.359 4.550 -0.000 0.000 0.343 8 Y C -1.442 173.929 175.900 -0.881 0.000 0.973 8 Y CA -0.826 56.921 58.100 -0.588 0.000 1.064 8 Y CB 1.510 39.720 38.460 -0.415 0.000 1.207 8 Y HN 0.850 nan 8.280 nan 0.000 0.452 9 A N 5.455 127.525 122.820 -1.250 0.000 2.549 9 A HA 0.612 4.932 4.320 -0.000 0.000 0.297 9 A C -1.692 175.380 177.584 -0.854 0.000 1.061 9 A CA -0.978 50.564 52.037 -0.826 0.000 0.690 9 A CB 1.685 20.588 19.000 -0.160 0.000 1.287 9 A HN 0.782 nan 8.150 nan 0.000 0.402 10 Q N 0.439 119.925 119.800 -0.524 0.000 2.245 10 Q HA 0.668 5.008 4.340 -0.000 0.000 0.256 10 Q C -0.466 175.355 176.000 -0.300 0.000 0.942 10 Q CA -0.506 55.062 55.803 -0.392 0.000 0.896 10 Q CB 2.008 30.660 28.738 -0.144 0.000 1.272 10 Q HN 0.667 nan 8.270 nan 0.000 0.442 11 S N 0.648 116.128 115.700 -0.365 0.000 2.549 11 S HA 0.826 5.296 4.470 -0.000 0.000 0.280 11 S C -0.279 174.249 174.600 -0.120 0.000 1.109 11 S CA 0.399 58.447 58.200 -0.254 0.000 0.905 11 S CB 1.354 64.229 63.200 -0.541 0.000 1.081 11 S HN 0.992 nan 8.310 nan 0.000 0.477 12 G N 1.902 110.692 108.800 -0.016 0.000 2.693 12 G HA2 0.074 4.034 3.960 -0.000 0.000 0.226 12 G HA3 0.074 4.034 3.960 -0.000 0.000 0.226 12 G C 0.316 175.222 174.900 0.010 0.000 1.354 12 G CA -0.281 44.830 45.100 0.019 0.000 0.873 12 G HN 1.535 nan 8.290 nan 0.000 0.562 13 G N -0.537 108.278 108.800 0.025 0.000 2.380 13 G HA2 0.618 4.578 3.960 -0.000 0.000 0.242 13 G HA3 0.618 4.578 3.960 -0.000 0.000 0.242 13 G C 0.799 175.685 174.900 -0.022 0.000 1.298 13 G CA 0.776 45.886 45.100 0.017 0.000 0.878 13 G HN 2.015 nan 8.290 nan 0.000 0.542 14 V N 0.989 120.865 119.914 -0.063 0.000 3.214 14 V HA 0.872 4.992 4.120 -0.000 0.000 0.306 14 V C 0.716 176.757 176.094 -0.088 0.000 1.078 14 V CA 0.046 62.294 62.300 -0.086 0.000 1.077 14 V CB 1.096 32.846 31.823 -0.122 0.000 1.121 14 V HN 1.080 nan 8.190 nan 0.000 0.468 15 T N -1.948 112.554 114.554 -0.087 0.000 2.742 15 T HA 0.753 5.102 4.350 -0.000 0.000 0.282 15 T C 0.769 175.402 174.700 -0.111 0.000 1.025 15 T CA -0.237 61.814 62.100 -0.082 0.000 1.020 15 T CB 1.457 70.297 68.868 -0.047 0.000 1.317 15 T HN 1.290 nan 8.240 nan 0.000 0.538 16 A N -0.046 122.710 122.820 -0.106 0.000 2.123 16 A HA 0.328 4.648 4.320 -0.000 0.000 0.214 16 A C 1.820 179.342 177.584 -0.104 0.000 1.152 16 A CA 1.159 53.121 52.037 -0.124 0.000 0.728 16 A CB -0.694 18.238 19.000 -0.113 0.000 0.814 16 A HN 1.441 nan 8.150 nan 0.000 0.464 17 V N -3.594 116.275 119.914 -0.076 0.000 3.346 17 V HA 0.331 4.451 4.120 -0.000 0.000 0.309 17 V C 1.455 177.523 176.094 -0.043 0.000 1.457 17 V CA 0.176 62.443 62.300 -0.054 0.000 1.069 17 V CB -0.663 31.137 31.823 -0.039 0.000 0.944 17 V HN 0.363 nan 8.190 nan 0.000 0.449 18 I N 1.347 121.887 120.570 -0.049 0.000 2.454 18 I HA -0.156 4.014 4.170 -0.000 0.000 0.254 18 I C 2.096 178.213 176.117 0.000 0.000 1.156 18 I CA 1.578 62.864 61.300 -0.024 0.000 1.433 18 I CB 0.055 38.039 38.000 -0.027 0.000 1.082 18 I HN 0.367 nan 8.210 nan 0.000 0.432 19 N N 1.261 119.939 118.700 -0.037 0.000 2.459 19 N HA -0.043 4.697 4.740 -0.000 0.000 0.181 19 N C 1.758 177.243 175.510 -0.042 0.000 1.046 19 N CA 1.139 54.162 53.050 -0.046 0.000 0.904 19 N CB -0.164 38.249 38.487 -0.124 0.000 0.964 19 N HN 0.476 nan 8.380 nan 0.000 0.444 20 A N 0.239 123.047 122.820 -0.020 0.000 1.929 20 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 20 A C 2.451 180.052 177.584 0.029 0.000 1.176 20 A CA 1.270 53.334 52.037 0.045 0.000 0.628 20 A CB -0.403 18.631 19.000 0.057 0.000 0.816 20 A HN 0.201 nan 8.150 nan 0.000 0.444 21 S N -0.066 115.610 115.700 -0.040 0.000 2.371 21 S HA 0.025 4.495 4.470 -0.000 0.000 0.224 21 S C 2.338 176.797 174.600 -0.235 0.000 1.029 21 S CA 1.008 59.133 58.200 -0.125 0.000 0.978 21 S CB -0.434 62.728 63.200 -0.063 0.000 0.833 21 S HN 0.774 nan 8.310 nan 0.000 0.466 22 A N 1.854 124.568 122.820 -0.177 0.000 1.883 22 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 22 A C 2.370 179.721 177.584 -0.388 0.000 1.186 22 A CA 1.892 53.670 52.037 -0.432 0.000 0.624 22 A CB -1.204 17.766 19.000 -0.049 0.000 0.822 22 A HN 0.523 nan 8.150 nan 0.000 0.444 23 A N -0.589 122.120 122.820 -0.186 0.000 1.902 23 A HA 0.097 4.417 4.320 -0.000 0.000 0.217 23 A C 2.448 179.888 177.584 -0.241 0.000 1.181 23 A CA 2.029 54.005 52.037 -0.101 0.000 0.623 23 A CB -1.458 17.592 19.000 0.085 0.000 0.818 23 A HN 0.797 nan 8.150 nan 0.000 0.443 24 G N -0.608 107.856 108.800 -0.559 0.000 2.440 24 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.218 24 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.218 24 G C 1.520 176.014 174.900 -0.676 0.000 1.154 24 G CA 1.302 45.730 45.100 -1.120 0.000 0.767 24 G HN 0.326 nan 8.290 nan 0.000 0.552 25 V N 1.086 120.632 119.914 -0.613 0.000 2.270 25 V HA -0.131 3.988 4.120 -0.000 0.000 0.245 25 V C 2.798 178.568 176.094 -0.540 0.000 1.043 25 V CA 1.629 63.527 62.300 -0.669 0.000 1.014 25 V CB -0.401 30.914 31.823 -0.845 0.000 0.645 25 V HN 0.389 nan 8.190 nan 0.000 0.447 26 I N -0.110 120.183 120.570 -0.462 0.000 2.179 26 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 26 I C 2.560 178.548 176.117 -0.215 0.000 1.088 26 I CA 1.730 62.844 61.300 -0.309 0.000 1.357 26 I CB -0.473 37.388 38.000 -0.232 0.000 1.051 26 I HN 0.385 nan 8.210 nan 0.000 0.409 27 E N 0.995 121.088 120.200 -0.179 0.000 2.106 27 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 27 E C 2.335 178.859 176.600 -0.127 0.000 0.984 27 E CA 1.199 57.540 56.400 -0.098 0.000 0.806 27 E CB -0.172 29.535 29.700 0.012 0.000 0.750 27 E HN 0.521 nan 8.360 nan 0.000 0.458 28 A N 1.727 124.421 122.820 -0.210 0.000 1.873 28 A HA -0.048 4.271 4.320 -0.000 0.000 0.215 28 A C 2.439 179.907 177.584 -0.193 0.000 1.186 28 A CA 1.524 53.436 52.037 -0.207 0.000 0.616 28 A CB -0.607 18.216 19.000 -0.296 0.000 0.823 28 A HN 0.276 nan 8.150 nan 0.000 0.442 29 A N -0.159 122.517 122.820 -0.240 0.000 1.933 29 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 29 A C 2.223 179.727 177.584 -0.134 0.000 1.175 29 A CA 1.567 53.483 52.037 -0.202 0.000 0.628 29 A CB -0.462 18.401 19.000 -0.229 0.000 0.814 29 A HN 0.555 nan 8.150 nan 0.000 0.444 30 R N -0.321 120.107 120.500 -0.120 0.000 2.115 30 R HA -0.052 4.288 4.340 -0.000 0.000 0.230 30 R C 1.666 177.929 176.300 -0.062 0.000 1.111 30 R CA 1.401 57.452 56.100 -0.081 0.000 0.976 30 R CB -0.196 30.062 30.300 -0.070 0.000 0.870 30 R HN 0.472 nan 8.270 nan 0.000 0.445 31 K N -0.068 120.291 120.400 -0.067 0.000 2.486 31 K HA -0.073 4.247 4.320 -0.000 0.000 0.194 31 K C 1.493 178.065 176.600 -0.047 0.000 1.033 31 K CA 0.463 56.720 56.287 -0.049 0.000 1.004 31 K CB 0.215 32.687 32.500 -0.047 0.000 0.798 31 K HN 0.009 nan 8.250 nan 0.000 0.495 32 Q N 0.597 120.361 119.800 -0.059 0.000 1.738 32 Q HA 0.135 4.475 4.340 -0.000 0.000 0.471 32 Q C -0.410 175.572 176.000 -0.029 0.000 0.931 32 Q CA 0.641 56.414 55.803 -0.049 0.000 0.869 32 Q CB 0.245 28.939 28.738 -0.073 0.000 1.561 32 Q HN 0.080 nan 8.270 nan 0.000 0.400 33 S N -1.558 114.127 115.700 -0.024 0.000 3.066 33 S HA 0.109 4.579 4.470 -0.000 0.000 0.845 33 S C 0.415 175.018 174.600 0.006 0.000 0.957 33 S CA 0.881 59.077 58.200 -0.007 0.000 1.344 33 S CB -1.337 61.856 63.200 -0.012 0.000 0.987 33 S HN 1.079 nan 8.310 nan 0.000 0.359 34 G N 3.179 111.992 108.800 0.021 0.000 2.352 34 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.204 34 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.204 34 G C 0.614 175.540 174.900 0.044 0.000 1.004 34 G CA 0.539 45.654 45.100 0.025 0.000 0.648 34 G HN 0.637 nan 8.290 nan 0.000 0.491 35 K N -0.350 120.081 120.400 0.051 0.000 2.325 35 K HA 0.462 4.781 4.320 -0.000 0.000 0.203 35 K C 0.765 177.460 176.600 0.159 0.000 1.128 35 K CA 0.403 56.747 56.287 0.095 0.000 0.931 35 K CB 0.985 33.514 32.500 0.049 0.000 1.125 35 K HN 0.421 nan 8.250 nan 0.000 0.487 36 I N 0.728 121.341 120.570 0.071 0.000 2.406 36 I HA 0.196 4.366 4.170 -0.000 0.000 0.290 36 I C 1.008 177.156 176.117 0.051 0.000 0.999 36 I CA -0.540 60.813 61.300 0.089 0.000 1.124 36 I CB 2.056 40.029 38.000 -0.046 0.000 1.289 36 I HN 0.124 nan 8.210 nan 0.000 0.441 37 G N 6.412 115.253 108.800 0.069 0.000 2.624 37 G HA2 0.155 4.114 3.960 -0.000 0.000 0.216 37 G HA3 0.155 4.114 3.960 -0.000 0.000 0.216 37 G C 0.555 175.427 174.900 -0.048 0.000 1.274 37 G CA 0.051 45.162 45.100 0.017 0.000 0.856 37 G HN 0.482 nan 8.290 nan 0.000 0.555 38 R N -0.402 120.025 120.500 -0.121 0.000 2.740 38 R HA 0.485 4.825 4.340 -0.000 0.000 0.282 38 R C -1.256 174.817 176.300 -0.378 0.000 0.969 38 R CA -0.829 55.098 56.100 -0.289 0.000 0.918 38 R CB 2.275 32.297 30.300 -0.463 0.000 1.175 38 R HN 0.095 nan 8.270 nan 0.000 0.464 39 I N 3.642 124.014 120.570 -0.330 0.000 2.337 39 I HA 0.246 4.416 4.170 -0.000 0.000 0.285 39 I C -0.680 175.317 176.117 -0.201 0.000 1.041 39 I CA -0.827 60.343 61.300 -0.218 0.000 1.199 39 I CB -0.064 37.844 38.000 -0.153 0.000 1.370 39 I HN 0.442 nan 8.210 nan 0.000 0.470 40 Y N 3.953 124.271 120.300 0.030 0.000 2.352 40 Y HA 0.701 5.250 4.550 -0.000 0.000 0.326 40 Y C 0.641 176.444 175.900 -0.162 0.000 1.166 40 Y CA -1.096 57.004 58.100 -0.001 0.000 1.182 40 Y CB 1.566 40.094 38.460 0.114 0.000 1.216 40 Y HN 0.622 nan 8.280 nan 0.000 0.474 41 A N 1.060 123.827 122.820 -0.087 0.000 2.355 41 A HA 0.775 5.095 4.320 -0.000 0.000 0.324 41 A C 0.027 177.467 177.584 -0.241 0.000 1.117 41 A CA -0.449 51.323 52.037 -0.442 0.000 0.785 41 A CB 0.719 19.159 19.000 -0.934 0.000 1.254 41 A HN 0.893 nan 8.150 nan 0.000 0.453 42 G N 0.686 109.271 108.800 -0.359 0.000 2.325 42 G HA2 0.475 4.435 3.960 -0.000 0.000 0.298 42 G HA3 0.475 4.435 3.960 -0.000 0.000 0.298 42 G C 0.031 174.982 174.900 0.085 0.000 1.134 42 G CA -0.557 44.609 45.100 0.110 0.000 0.876 42 G HN 0.821 nan 8.290 nan 0.000 0.452 43 R N 2.854 123.430 120.500 0.127 0.000 2.351 43 R HA 0.062 4.401 4.340 -0.000 0.000 0.318 43 R C 0.002 176.367 176.300 0.109 0.000 1.055 43 R CA -0.176 56.000 56.100 0.127 0.000 0.968 43 R CB -0.022 30.341 30.300 0.105 0.000 0.974 43 R HN 0.691 nan 8.270 nan 0.000 0.439 44 N N 2.633 121.397 118.700 0.107 0.000 2.815 44 N HA -0.169 4.571 4.740 -0.000 0.000 0.248 44 N C 0.329 175.899 175.510 0.099 0.000 1.110 44 N CA 1.115 54.216 53.050 0.085 0.000 0.699 44 N CB -1.489 37.036 38.487 0.064 0.000 1.040 44 N HN 1.067 nan 8.380 nan 0.000 0.555 45 G N 0.861 109.725 108.800 0.107 0.000 2.539 45 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.256 45 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.256 45 G C 0.932 176.017 174.900 0.309 0.000 1.233 45 G CA 0.245 45.442 45.100 0.163 0.000 0.936 45 G HN 0.456 nan 8.290 nan 0.000 0.571 46 I N 0.314 121.133 120.570 0.415 0.000 2.335 46 I HA -0.056 4.113 4.170 -0.000 0.000 0.251 46 I C 2.608 178.813 176.117 0.147 0.000 1.129 46 I CA 1.887 63.416 61.300 0.382 0.000 1.402 46 I CB -0.369 37.842 38.000 0.351 0.000 1.069 46 I HN 0.515 nan 8.210 nan 0.000 0.424 47 I N 0.904 121.505 120.570 0.052 0.000 2.248 47 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 47 I C 2.477 178.586 176.117 -0.012 0.000 1.107 47 I CA 1.802 63.041 61.300 -0.101 0.000 1.373 47 I CB -1.265 36.674 38.000 -0.102 0.000 1.055 47 I HN 0.328 nan 8.210 nan 0.000 0.418 48 G N -0.546 108.310 108.800 0.093 0.000 2.432 48 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.219 48 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.219 48 G C 1.782 176.738 174.900 0.093 0.000 1.135 48 G CA 0.770 45.941 45.100 0.117 0.000 0.767 48 G HN 0.535 nan 8.290 nan 0.000 0.550 49 A N 0.494 123.371 122.820 0.095 0.000 1.898 49 A HA 0.173 4.493 4.320 -0.000 0.000 0.216 49 A C 2.410 179.832 177.584 -0.269 0.000 1.181 49 A CA 1.064 53.002 52.037 -0.165 0.000 0.620 49 A CB -0.330 18.436 19.000 -0.390 0.000 0.819 49 A HN 0.344 nan 8.150 nan 0.000 0.442 50 L N -0.151 120.933 121.223 -0.233 0.000 2.056 50 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 50 L C 2.503 179.291 176.870 -0.138 0.000 1.078 50 L CA 1.719 56.377 54.840 -0.304 0.000 0.749 50 L CB -0.614 41.330 42.059 -0.192 0.000 0.901 50 L HN 0.599 nan 8.230 nan 0.000 0.433 51 T N -4.002 110.536 114.554 -0.028 0.000 3.188 51 T HA 0.055 4.405 4.350 -0.000 0.000 0.250 51 T C 0.703 175.402 174.700 -0.001 0.000 1.077 51 T CA -0.267 61.853 62.100 0.033 0.000 0.967 51 T CB -0.042 68.847 68.868 0.035 0.000 1.006 51 T HN 0.331 nan 8.240 nan 0.000 0.552 52 E N 1.040 121.212 120.200 -0.047 0.000 2.297 52 E HA -0.165 4.184 4.350 -0.000 0.000 0.228 52 E C -1.353 175.233 176.600 -0.022 0.000 1.213 52 E CA 0.298 56.674 56.400 -0.040 0.000 0.712 52 E CB -1.147 28.552 29.700 -0.001 0.000 1.202 52 E HN 0.607 nan 8.360 nan 0.000 0.376 53 D N 1.268 121.667 120.400 -0.003 0.000 2.479 53 D HA 0.247 4.887 4.640 -0.000 0.000 0.247 53 D C 0.187 176.505 176.300 0.030 0.000 1.119 53 D CA -0.162 53.846 54.000 0.013 0.000 0.922 53 D CB 0.431 41.251 40.800 0.032 0.000 1.014 53 D HN 0.212 nan 8.370 nan 0.000 0.510 54 L N 1.413 122.615 121.223 -0.034 0.000 2.344 54 L HA 0.598 4.938 4.340 -0.000 0.000 0.272 54 L C 0.264 177.128 176.870 -0.010 0.000 1.035 54 L CA -0.963 53.855 54.840 -0.036 0.000 0.807 54 L CB 1.821 43.714 42.059 -0.276 0.000 1.237 54 L HN 0.021 nan 8.230 nan 0.000 0.442 55 I N 0.843 121.450 120.570 0.062 0.000 2.465 55 I HA 0.196 4.366 4.170 -0.000 0.000 0.291 55 I C -0.744 175.500 176.117 0.211 0.000 1.014 55 I CA -0.435 60.938 61.300 0.122 0.000 1.093 55 I CB 2.095 40.197 38.000 0.169 0.000 1.267 55 I HN 0.496 nan 8.210 nan 0.000 0.431 56 D N 4.184 124.725 120.400 0.234 0.000 2.441 56 D HA 0.074 4.714 4.640 -0.000 0.000 0.221 56 D C 1.280 177.678 176.300 0.163 0.000 1.156 56 D CA -0.242 53.939 54.000 0.302 0.000 0.896 56 D CB 1.063 42.035 40.800 0.286 0.000 1.028 56 D HN 0.663 nan 8.370 nan 0.000 0.509 57 T N -0.003 114.616 114.554 0.108 0.000 3.072 57 T HA -0.005 4.345 4.350 -0.000 0.000 0.266 57 T C 1.885 176.609 174.700 0.040 0.000 1.127 57 T CA 0.603 62.752 62.100 0.082 0.000 1.107 57 T CB -0.095 68.786 68.868 0.021 0.000 0.910 57 T HN 0.297 nan 8.240 nan 0.000 0.513 58 G N 0.992 109.804 108.800 0.021 0.000 2.509 58 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.218 58 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.218 58 G C 1.388 176.305 174.900 0.029 0.000 1.124 58 G CA 0.130 45.233 45.100 0.004 0.000 0.776 58 G HN 0.612 nan 8.290 nan 0.000 0.547 59 Q N -0.101 119.731 119.800 0.053 0.000 2.246 59 Q HA 0.141 4.480 4.340 -0.000 0.000 0.202 59 Q C -0.135 175.893 176.000 0.045 0.000 0.883 59 Q CA -0.128 55.706 55.803 0.051 0.000 0.952 59 Q CB 0.542 29.320 28.738 0.066 0.000 1.078 59 Q HN 0.278 nan 8.270 nan 0.000 0.493 60 E N 1.430 121.656 120.200 0.044 0.000 2.266 60 E HA 0.125 4.475 4.350 -0.000 0.000 0.277 60 E C -0.152 176.457 176.600 0.016 0.000 1.018 60 E CA -0.154 56.266 56.400 0.034 0.000 0.840 60 E CB 1.441 31.169 29.700 0.046 0.000 1.082 60 E HN 0.163 nan 8.360 nan 0.000 0.395 61 S N 1.844 117.549 115.700 0.008 0.000 2.579 61 S HA 0.057 4.527 4.470 -0.000 0.000 0.275 61 S C 0.586 175.182 174.600 -0.006 0.000 1.345 61 S CA -0.536 57.665 58.200 0.002 0.000 1.031 61 S CB 0.788 63.989 63.200 0.003 0.000 0.892 61 S HN 0.277 nan 8.310 nan 0.000 0.529 62 D N 1.925 122.322 120.400 -0.006 0.000 2.117 62 D HA -0.055 4.585 4.640 -0.000 0.000 0.197 62 D C 2.224 178.514 176.300 -0.016 0.000 0.987 62 D CA 1.811 55.804 54.000 -0.011 0.000 0.829 62 D CB -0.908 39.888 40.800 -0.007 0.000 0.961 62 D HN 0.727 nan 8.370 nan 0.000 0.460 63 A N 1.024 123.839 122.820 -0.009 0.000 1.908 63 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 63 A C 2.319 179.884 177.584 -0.031 0.000 1.181 63 A CA 2.353 54.387 52.037 -0.006 0.000 0.627 63 A CB -0.751 18.255 19.000 0.010 0.000 0.818 63 A HN 0.248 nan 8.150 nan 0.000 0.445 64 A N -0.105 122.694 122.820 -0.035 0.000 1.898 64 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 64 A C 2.005 179.528 177.584 -0.102 0.000 1.181 64 A CA 1.567 53.566 52.037 -0.064 0.000 0.620 64 A CB -0.471 18.502 19.000 -0.045 0.000 0.819 64 A HN 0.402 nan 8.150 nan 0.000 0.442 65 I N -0.096 120.432 120.570 -0.070 0.000 2.226 65 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 65 I C 2.708 178.765 176.117 -0.100 0.000 1.100 65 I CA 1.908 63.165 61.300 -0.071 0.000 1.374 65 I CB -1.427 36.551 38.000 -0.038 0.000 1.057 65 I HN 0.397 nan 8.210 nan 0.000 0.413 66 S N 0.666 116.310 115.700 -0.093 0.000 2.399 66 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 66 S C 2.151 176.593 174.600 -0.263 0.000 1.022 66 S CA 1.299 59.434 58.200 -0.109 0.000 0.983 66 S CB -0.118 63.050 63.200 -0.052 0.000 0.803 66 S HN 0.479 nan 8.310 nan 0.000 0.480 67 A N 1.097 123.697 122.820 -0.367 0.000 2.067 67 A HA 0.156 4.476 4.320 -0.000 0.000 0.219 67 A C 2.045 179.143 177.584 -0.810 0.000 1.158 67 A CA 0.808 52.313 52.037 -0.887 0.000 0.661 67 A CB -0.604 18.109 19.000 -0.478 0.000 0.801 67 A HN 0.582 nan 8.150 nan 0.000 0.452 68 L N -1.017 119.965 121.223 -0.403 0.000 2.187 68 L HA -0.186 4.154 4.340 -0.000 0.000 0.213 68 L C 2.664 179.388 176.870 -0.244 0.000 1.100 68 L CA 1.463 56.134 54.840 -0.282 0.000 0.765 68 L CB -0.408 41.542 42.059 -0.182 0.000 0.904 68 L HN 0.440 nan 8.230 nan 0.000 0.437 69 R N 0.158 120.509 120.500 -0.249 0.000 2.193 69 R HA -0.190 4.150 4.340 -0.000 0.000 0.229 69 R C 0.943 177.231 176.300 -0.021 0.000 1.110 69 R CA 1.377 57.411 56.100 -0.109 0.000 0.988 69 R CB 0.092 30.339 30.300 -0.089 0.000 0.871 69 R HN 0.562 nan 8.270 nan 0.000 0.458 70 Y N -3.041 117.268 120.300 0.014 0.000 2.715 70 Y HA 0.486 5.036 4.550 -0.000 0.000 0.255 70 Y C -0.867 175.082 175.900 0.083 0.000 1.139 70 Y CA -1.069 57.068 58.100 0.061 0.000 1.151 70 Y CB -0.164 38.356 38.460 0.099 0.000 1.201 70 Y HN -0.308 nan 8.280 nan 0.000 0.556 71 T N 5.403 119.943 114.554 -0.024 0.000 2.807 71 T HA 0.430 4.780 4.350 -0.000 0.000 0.279 71 T C -2.852 171.643 174.700 -0.343 0.000 0.993 71 T CA -1.535 60.429 62.100 -0.226 0.000 0.970 71 T CB 2.429 71.186 68.868 -0.185 0.000 0.950 71 T HN 0.021 nan 8.240 nan 0.000 0.441 72 P HA 0.459 nan 4.420 nan 0.000 0.278 72 P C -0.437 176.687 177.300 -0.293 0.000 1.266 72 P CA -0.162 62.712 63.100 -0.377 0.000 0.807 72 P CB 0.670 32.112 31.700 -0.428 0.000 1.094 73 S N -1.508 114.059 115.700 -0.222 0.000 3.633 73 S HA -0.116 4.353 4.470 -0.000 0.000 0.637 73 S C 0.497 175.007 174.600 -0.150 0.000 2.289 73 S CA 0.525 58.611 58.200 -0.190 0.000 2.476 73 S CB -1.965 61.111 63.200 -0.206 0.000 0.330 73 S HN 0.984 nan 8.310 nan 0.000 1.787 74 G N -0.002 108.724 108.800 -0.124 0.000 2.404 74 G HA2 0.607 4.567 3.960 -0.000 0.000 0.316 74 G HA3 0.607 4.567 3.960 -0.000 0.000 0.316 74 G C 0.747 175.571 174.900 -0.127 0.000 1.074 74 G CA 0.287 45.339 45.100 -0.080 0.000 0.989 74 G HN 1.297 nan 8.290 nan 0.000 0.430 75 A N 2.562 125.239 122.820 -0.240 0.000 2.125 75 A HA 0.115 4.435 4.320 -0.000 0.000 0.219 75 A C 1.351 178.624 177.584 -0.518 0.000 1.156 75 A CA 0.872 52.647 52.037 -0.436 0.000 0.671 75 A CB -0.206 18.408 19.000 -0.644 0.000 0.794 75 A HN 0.599 nan 8.150 nan 0.000 0.459 76 F N -0.694 119.254 119.950 -0.004 0.000 2.678 76 F HA 0.435 4.962 4.527 -0.001 0.000 0.305 76 F C 1.344 177.139 175.800 -0.008 0.000 1.090 76 F CA 0.188 58.191 58.000 0.005 0.000 1.272 76 F CB -0.071 38.946 39.000 0.028 0.000 1.060 76 F HN 0.335 nan 8.300 nan 0.000 0.576 77 G N 0.718 109.572 108.800 0.089 0.000 2.722 77 G HA2 0.046 4.006 3.960 -0.000 0.000 0.686 77 G HA3 0.046 4.006 3.960 -0.000 0.000 0.686 77 G C -0.476 174.458 174.900 0.058 0.000 1.282 77 G CA -0.301 44.832 45.100 0.055 0.000 0.817 77 G HN 0.388 nan 8.290 nan 0.000 0.605 78 S N -0.506 115.212 115.700 0.029 0.000 2.874 78 S HA 0.941 5.411 4.470 -0.000 0.000 0.318 78 S C 0.387 175.017 174.600 0.051 0.000 1.109 78 S CA 0.823 59.036 58.200 0.021 0.000 0.878 78 S CB 1.479 64.672 63.200 -0.013 0.000 1.307 78 S HN 2.628 nan 8.310 nan 0.000 0.592 79 C N 0.186 119.526 119.300 0.068 0.000 3.216 79 C HA 0.654 5.114 4.460 -0.000 0.000 0.346 79 C C -1.231 173.841 174.990 0.136 0.000 1.384 79 C CA -0.895 58.188 59.018 0.108 0.000 1.208 79 C CB 0.303 28.120 27.740 0.129 0.000 1.483 79 C HN 0.958 nan 8.230 nan 0.000 0.453 80 R N 0.104 120.703 120.500 0.165 0.000 2.989 80 R HA 0.270 4.609 4.340 -0.000 0.000 0.340 80 R C -1.390 175.037 176.300 0.212 0.000 1.205 80 R CA -0.153 56.044 56.100 0.163 0.000 1.235 80 R CB 0.393 30.763 30.300 0.117 0.000 1.394 80 R HN 0.685 nan 8.270 nan 0.000 0.598 81 Y N 1.473 121.841 120.300 0.115 0.000 2.327 81 Y HA 0.338 4.888 4.550 -0.000 0.000 0.336 81 Y C 0.361 176.332 175.900 0.119 0.000 1.035 81 Y CA -0.062 58.101 58.100 0.105 0.000 1.165 81 Y CB 0.536 39.061 38.460 0.108 0.000 1.181 81 Y HN 0.158 nan 8.280 nan 0.000 0.494 90 R N 1.052 121.653 120.500 0.168 0.000 2.152 90 R HA 0.094 4.434 4.340 -0.000 0.000 0.232 90 R C 1.854 178.234 176.300 0.134 0.000 1.117 90 R CA 1.800 58.003 56.100 0.171 0.000 0.981 90 R CB -0.189 30.152 30.300 0.069 0.000 0.870 90 R HN 0.635 nan 8.270 nan 0.000 0.451 91 R N 0.130 120.691 120.500 0.101 0.000 2.105 91 R HA -0.159 4.180 4.340 -0.000 0.000 0.239 91 R C 1.712 178.035 176.300 0.039 0.000 1.135 91 R CA 1.988 58.144 56.100 0.094 0.000 0.967 91 R CB -0.135 30.256 30.300 0.152 0.000 0.861 91 R HN 0.327 nan 8.270 nan 0.000 0.442 92 E N -1.025 119.181 120.200 0.011 0.000 2.107 92 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 92 E C 1.536 177.908 176.600 -0.380 0.000 0.982 92 E CA 1.080 57.374 56.400 -0.176 0.000 0.809 92 E CB 0.023 29.619 29.700 -0.173 0.000 0.756 92 E HN 0.405 nan 8.360 nan 0.000 0.459 93 Y N 0.801 121.012 120.300 -0.149 0.000 2.220 93 Y HA -0.074 4.476 4.550 -0.001 0.000 0.291 93 Y C 2.060 177.806 175.900 -0.257 0.000 1.129 93 Y CA 1.063 59.043 58.100 -0.200 0.000 1.161 93 Y CB -0.035 38.346 38.460 -0.133 0.000 0.997 93 Y HN 0.042 nan 8.280 nan 0.000 0.522 94 E N -0.216 119.951 120.200 -0.054 0.000 2.153 94 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 94 E C 2.161 178.601 176.600 -0.265 0.000 0.988 94 E CA 1.044 57.366 56.400 -0.131 0.000 0.811 94 E CB -0.093 29.565 29.700 -0.070 0.000 0.746 94 E HN 0.176 nan 8.360 nan 0.000 0.466 95 R N 1.329 121.608 120.500 -0.368 0.000 2.066 95 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 95 R C 2.089 178.009 176.300 -0.632 0.000 1.131 95 R CA 1.184 56.946 56.100 -0.563 0.000 0.955 95 R CB -0.627 29.057 30.300 -1.026 0.000 0.851 95 R HN 0.139 nan 8.270 nan 0.000 0.432 96 L N 0.098 120.908 121.223 -0.688 0.000 2.042 96 L HA -0.194 4.145 4.340 -0.000 0.000 0.210 96 L C 2.172 178.393 176.870 -1.082 0.000 1.076 96 L CA 0.992 55.229 54.840 -1.005 0.000 0.749 96 L CB -0.497 41.039 42.059 -0.872 0.000 0.893 96 L HN 0.218 nan 8.230 nan 0.000 0.432 97 I N -0.078 120.092 120.570 -0.666 0.000 2.226 97 I HA -0.255 3.914 4.170 -0.000 0.000 0.245 97 I C 2.471 178.247 176.117 -0.567 0.000 1.100 97 I CA 1.509 62.416 61.300 -0.655 0.000 1.374 97 I CB -1.057 36.656 38.000 -0.477 0.000 1.057 97 I HN 0.365 nan 8.210 nan 0.000 0.413 98 E N 0.462 120.408 120.200 -0.423 0.000 2.051 98 E HA -0.170 4.179 4.350 -0.000 0.000 0.192 98 E C 2.381 178.822 176.600 -0.264 0.000 0.991 98 E CA 1.343 57.568 56.400 -0.293 0.000 0.799 98 E CB -0.048 29.505 29.700 -0.245 0.000 0.748 98 E HN 0.254 nan 8.360 nan 0.000 0.449 99 V N 0.983 120.684 119.914 -0.354 0.000 2.295 99 V HA -0.247 3.872 4.120 -0.000 0.000 0.246 99 V C 2.066 178.168 176.094 0.013 0.000 1.049 99 V CA 1.646 63.819 62.300 -0.212 0.000 1.024 99 V CB -0.548 31.046 31.823 -0.382 0.000 0.648 99 V HN 0.182 nan 8.190 nan 0.000 0.447 100 F N 0.640 120.498 119.950 -0.153 0.000 2.171 100 F HA -0.097 4.430 4.527 -0.000 0.000 0.300 100 F C 2.350 178.186 175.800 0.061 0.000 1.090 100 F CA 1.444 59.420 58.000 -0.040 0.000 1.293 100 F CB -0.946 37.991 39.000 -0.106 0.000 1.013 100 F HN 0.124 nan 8.300 nan 0.000 0.486 101 K N 0.383 120.829 120.400 0.077 0.000 2.025 101 K HA -0.092 4.227 4.320 -0.000 0.000 0.207 101 K C 2.274 178.923 176.600 0.081 0.000 1.049 101 K CA 1.169 57.540 56.287 0.140 0.000 0.933 101 K CB -0.286 32.212 32.500 -0.004 0.000 0.714 101 K HN 0.132 nan 8.250 nan 0.000 0.438 102 A N 0.528 123.329 122.820 -0.032 0.000 1.978 102 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 102 A C 1.237 178.652 177.584 -0.283 0.000 1.170 102 A CA 1.384 53.309 52.037 -0.185 0.000 0.636 102 A CB -0.509 18.311 19.000 -0.301 0.000 0.810 102 A HN 0.431 nan 8.150 nan 0.000 0.448 103 H N -1.113 118.028 119.070 0.118 0.000 2.505 103 H HA 0.106 4.662 4.556 -0.000 0.000 0.286 103 H C -0.495 174.988 175.328 0.259 0.000 1.072 103 H CA 0.082 56.242 56.048 0.186 0.000 1.141 103 H CB 0.225 30.085 29.762 0.162 0.000 1.550 103 H HN 0.402 nan 8.280 nan 0.000 0.547 104 D N 1.218 121.779 120.400 0.268 0.000 2.708 104 D HA -0.183 4.457 4.640 -0.000 0.000 0.236 104 D C -0.028 176.406 176.300 0.225 0.000 1.146 104 D CA 0.546 54.676 54.000 0.217 0.000 0.662 104 D CB -1.291 39.603 40.800 0.157 0.000 1.059 104 D HN 0.484 nan 8.370 nan 0.000 0.428 105 I N 0.109 120.853 120.570 0.290 0.000 2.325 105 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 105 I C 1.725 177.867 176.117 0.041 0.000 1.019 105 I CA 0.176 61.588 61.300 0.186 0.000 1.302 105 I CB 1.586 39.685 38.000 0.165 0.000 1.401 105 I HN 0.099 nan 8.210 nan 0.000 0.485 106 G N 5.849 114.559 108.800 -0.150 0.000 3.228 106 G HA2 0.153 4.113 3.960 -0.000 0.000 0.245 106 G HA3 0.153 4.113 3.960 -0.000 0.000 0.245 106 G C -0.231 174.325 174.900 -0.574 0.000 1.051 106 G CA 0.146 44.997 45.100 -0.415 0.000 0.809 106 G HN 0.424 nan 8.290 nan 0.000 0.531 107 Y N -0.443 119.790 120.300 -0.112 0.000 2.391 107 Y HA 0.625 5.174 4.550 -0.000 0.000 0.341 107 Y C -1.265 174.475 175.900 -0.267 0.000 0.965 107 Y CA -1.985 55.964 58.100 -0.251 0.000 1.067 107 Y CB 1.941 40.230 38.460 -0.285 0.000 1.199 107 Y HN -0.033 nan 8.280 nan 0.000 0.450 108 F N 4.819 124.557 119.950 -0.353 0.000 2.434 108 F HA 0.608 5.135 4.527 -0.000 0.000 0.355 108 F C -1.900 173.771 175.800 -0.215 0.000 1.115 108 F CA -1.510 56.373 58.000 -0.196 0.000 1.010 108 F CB 0.354 39.279 39.000 -0.125 0.000 1.234 108 F HN 0.269 nan 8.300 nan 0.000 0.439 109 F N 6.719 126.554 119.950 -0.192 0.000 2.361 109 F HA 0.305 4.832 4.527 -0.000 0.000 0.364 109 F C -0.987 174.619 175.800 -0.323 0.000 1.117 109 F CA -0.941 56.989 58.000 -0.117 0.000 1.071 109 F CB 0.663 39.689 39.000 0.043 0.000 1.188 109 F HN 0.315 nan 8.300 nan 0.000 0.464 110 Y N 3.803 123.961 120.300 -0.236 0.000 2.356 110 Y HA 0.343 4.893 4.550 -0.001 0.000 0.334 110 Y C -0.201 175.599 175.900 -0.166 0.000 0.958 110 Y CA -1.464 56.481 58.100 -0.259 0.000 1.196 110 Y CB 0.634 39.100 38.460 0.010 0.000 1.137 110 Y HN 0.434 nan 8.280 nan 0.000 0.485 111 N N 3.760 122.193 118.700 -0.445 0.000 2.521 111 N HA 0.502 5.242 4.740 -0.000 0.000 0.236 111 N C -0.296 174.965 175.510 -0.415 0.000 1.067 111 N CA 0.310 53.135 53.050 -0.374 0.000 0.939 111 N CB 0.535 38.878 38.487 -0.239 0.000 1.201 111 N HN 0.930 nan 8.380 nan 0.000 0.511 112 G N 0.175 108.769 108.800 -0.344 0.000 2.634 112 G HA2 0.553 4.512 3.960 -0.000 0.000 0.309 112 G HA3 0.553 4.512 3.960 -0.000 0.000 0.309 112 G C -0.249 174.686 174.900 0.059 0.000 1.299 112 G CA -0.238 44.768 45.100 -0.157 0.000 0.798 112 G HN 0.517 nan 8.290 nan 0.000 0.490 113 G N -1.127 107.742 108.800 0.115 0.000 2.773 113 G HA2 0.483 4.442 3.960 -0.000 0.000 0.186 113 G HA3 0.483 4.442 3.960 -0.000 0.000 0.186 113 G C 1.451 176.463 174.900 0.186 0.000 1.411 113 G CA 0.778 45.975 45.100 0.161 0.000 1.054 113 G HN 1.447 nan 8.290 nan 0.000 0.579 114 G N -0.101 108.768 108.800 0.115 0.000 2.476 114 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 114 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 114 G C 1.307 176.245 174.900 0.063 0.000 1.164 114 G CA 1.629 46.772 45.100 0.070 0.000 0.768 114 G HN 0.457 nan 8.290 nan 0.000 0.560 115 D N 0.479 120.936 120.400 0.095 0.000 2.144 115 D HA -0.040 4.599 4.640 -0.000 0.000 0.200 115 D C 2.882 179.282 176.300 0.166 0.000 0.978 115 D CA 1.110 55.176 54.000 0.109 0.000 0.833 115 D CB -0.259 40.608 40.800 0.112 0.000 0.961 115 D HN 0.263 nan 8.370 nan 0.000 0.470 116 S N 0.817 116.646 115.700 0.216 0.000 2.399 116 S HA -0.131 4.338 4.470 -0.000 0.000 0.231 116 S C 2.133 176.940 174.600 0.345 0.000 1.022 116 S CA 0.974 59.410 58.200 0.393 0.000 0.983 116 S CB -0.147 63.202 63.200 0.248 0.000 0.803 116 S HN 0.355 nan 8.310 nan 0.000 0.480 117 A N 1.594 124.390 122.820 -0.040 0.000 1.940 117 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 117 A C 1.915 179.461 177.584 -0.064 0.000 1.176 117 A CA 1.983 53.764 52.037 -0.427 0.000 0.631 117 A CB -0.728 17.987 19.000 -0.476 0.000 0.814 117 A HN 0.494 nan 8.150 nan 0.000 0.446 118 D N -1.245 119.172 120.400 0.029 0.000 2.123 118 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 118 D C 1.967 178.330 176.300 0.106 0.000 0.976 118 D CA 1.845 55.880 54.000 0.058 0.000 0.831 118 D CB -0.174 40.661 40.800 0.058 0.000 0.974 118 D HN 0.332 nan 8.370 nan 0.000 0.469 119 T N -0.748 113.907 114.554 0.169 0.000 2.684 119 T HA -0.218 4.131 4.350 -0.000 0.000 0.267 119 T C 2.178 176.957 174.700 0.133 0.000 1.036 119 T CA 1.332 63.528 62.100 0.160 0.000 1.148 119 T CB -0.935 68.073 68.868 0.233 0.000 0.863 119 T HN 0.328 nan 8.240 nan 0.000 0.436 120 C N 1.000 120.450 119.300 0.249 0.000 2.413 120 C HA -0.004 4.455 4.460 -0.000 0.000 0.277 120 C C 2.582 177.671 174.990 0.165 0.000 1.265 120 C CA 0.551 59.754 59.018 0.308 0.000 1.752 120 C CB -1.454 26.580 27.740 0.491 0.000 1.998 120 C HN 0.510 nan 8.230 nan 0.000 0.489 121 L N 1.193 122.484 121.223 0.113 0.000 2.056 121 L HA -0.048 4.292 4.340 -0.000 0.000 0.207 121 L C 2.416 179.313 176.870 0.045 0.000 1.078 121 L CA 1.985 56.865 54.840 0.068 0.000 0.749 121 L CB -0.716 41.368 42.059 0.042 0.000 0.901 121 L HN 0.164 nan 8.230 nan 0.000 0.433 122 K N -0.689 119.749 120.400 0.063 0.000 2.148 122 K HA 0.037 4.356 4.320 -0.000 0.000 0.204 122 K C 2.050 178.691 176.600 0.067 0.000 1.050 122 K CA 1.232 57.559 56.287 0.066 0.000 0.942 122 K CB -0.729 31.880 32.500 0.181 0.000 0.724 122 K HN 0.282 nan 8.250 nan 0.000 0.446 123 V N 1.050 120.987 119.914 0.037 0.000 2.913 123 V HA -0.142 3.977 4.120 -0.000 0.000 0.260 123 V C 2.365 178.419 176.094 -0.067 0.000 1.098 123 V CA 1.679 63.935 62.300 -0.074 0.000 1.121 123 V CB -0.250 31.293 31.823 -0.467 0.000 0.714 123 V HN 0.317 nan 8.190 nan 0.000 0.487 124 S N -0.714 114.970 115.700 -0.026 0.000 2.559 124 S HA -0.074 4.396 4.470 -0.000 0.000 0.212 124 S C 1.917 176.501 174.600 -0.026 0.000 0.994 124 S CA 0.532 58.726 58.200 -0.010 0.000 0.903 124 S CB -0.087 63.129 63.200 0.026 0.000 0.861 124 S HN 0.568 nan 8.310 nan 0.000 0.601 125 Q N 0.178 119.960 119.800 -0.029 0.000 2.242 125 Q HA -0.171 4.169 4.340 -0.000 0.000 0.211 125 Q C 1.838 177.784 176.000 -0.090 0.000 0.992 125 Q CA 1.545 57.319 55.803 -0.048 0.000 0.889 125 Q CB -0.226 28.485 28.738 -0.045 0.000 0.913 125 Q HN 0.382 nan 8.270 nan 0.000 0.422 126 L N -0.289 120.849 121.223 -0.140 0.000 2.253 126 L HA -0.024 4.316 4.340 -0.000 0.000 0.205 126 L C 2.297 179.077 176.870 -0.150 0.000 1.078 126 L CA 1.545 56.248 54.840 -0.230 0.000 0.805 126 L CB -0.256 41.488 42.059 -0.525 0.000 0.963 126 L HN 0.157 nan 8.230 nan 0.000 0.459 127 S N -1.508 114.145 115.700 -0.078 0.000 2.453 127 S HA -0.028 4.442 4.470 -0.000 0.000 0.231 127 S C 1.990 176.603 174.600 0.022 0.000 1.005 127 S CA 0.697 58.900 58.200 0.005 0.000 0.949 127 S CB -0.878 62.364 63.200 0.070 0.000 0.774 127 S HN 0.384 nan 8.310 nan 0.000 0.510 128 G N 1.776 110.569 108.800 -0.012 0.000 2.394 128 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.214 128 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.214 128 G C 1.461 176.348 174.900 -0.021 0.000 1.176 128 G CA 1.183 46.275 45.100 -0.014 0.000 0.786 128 G HN 0.597 nan 8.290 nan 0.000 0.533 129 T N 1.267 115.798 114.554 -0.038 0.000 3.072 129 T HA 0.108 4.458 4.350 -0.000 0.000 0.266 129 T C 2.040 176.719 174.700 -0.034 0.000 1.127 129 T CA 0.345 62.421 62.100 -0.041 0.000 1.107 129 T CB 0.016 68.849 68.868 -0.059 0.000 0.910 129 T HN 0.145 nan 8.240 nan 0.000 0.513 130 L N 0.465 121.672 121.223 -0.026 0.000 2.592 130 L HA 0.314 4.654 4.340 -0.000 0.000 0.227 130 L C 1.678 178.565 176.870 0.027 0.000 1.127 130 L CA 0.080 54.914 54.840 -0.010 0.000 0.884 130 L CB -0.380 41.668 42.059 -0.019 0.000 1.065 130 L HN 0.451 nan 8.230 nan 0.000 0.457 131 G N 0.312 109.130 108.800 0.030 0.000 2.225 131 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.264 131 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.264 131 G C -0.375 174.578 174.900 0.089 0.000 1.060 131 G CA -0.111 45.010 45.100 0.036 0.000 0.833 131 G HN 0.342 nan 8.290 nan 0.000 0.498 132 Y N 0.407 120.687 120.300 -0.033 0.000 2.332 132 Y HA 0.565 5.115 4.550 -0.000 0.000 0.326 132 Y C -2.412 173.466 175.900 -0.037 0.000 0.978 132 Y CA -2.876 55.208 58.100 -0.026 0.000 1.205 132 Y CB 1.993 40.447 38.460 -0.009 0.000 1.131 132 Y HN 0.051 nan 8.280 nan 0.000 0.462 133 P HA 0.163 nan 4.420 nan 0.000 0.263 133 P C -1.127 175.882 177.300 -0.485 0.000 1.247 133 P CA 0.644 63.493 63.100 -0.417 0.000 0.876 133 P CB 0.040 31.517 31.700 -0.372 0.000 0.928 134 I N 2.270 122.704 120.570 -0.227 0.000 2.571 134 I HA 0.214 4.384 4.170 -0.000 0.000 0.289 134 I C -1.022 175.046 176.117 -0.082 0.000 1.115 134 I CA -0.555 60.661 61.300 -0.141 0.000 1.045 134 I CB 1.890 39.939 38.000 0.081 0.000 1.238 134 I HN 0.117 nan 8.210 nan 0.000 0.424 135 Q N 6.030 125.774 119.800 -0.094 0.000 2.278 135 Q HA 0.759 5.099 4.340 -0.000 0.000 0.257 135 Q C -0.694 175.343 176.000 0.061 0.000 0.928 135 Q CA -0.771 55.037 55.803 0.008 0.000 0.932 135 Q CB 1.792 30.571 28.738 0.068 0.000 1.221 135 Q HN 0.739 nan 8.270 nan 0.000 0.434 136 A N 4.309 127.201 122.820 0.120 0.000 2.271 136 A HA 0.581 4.901 4.320 -0.000 0.000 0.317 136 A C -0.751 176.983 177.584 0.251 0.000 1.245 136 A CA -0.565 51.617 52.037 0.242 0.000 0.857 136 A CB 0.543 19.686 19.000 0.238 0.000 1.175 136 A HN 0.597 nan 8.150 nan 0.000 0.512 137 I N 2.634 123.357 120.570 0.254 0.000 2.436 137 I HA 0.234 4.404 4.170 -0.000 0.000 0.289 137 I C -0.347 176.010 176.117 0.399 0.000 1.010 137 I CA -0.431 61.069 61.300 0.333 0.000 1.098 137 I CB 1.440 39.681 38.000 0.403 0.000 1.266 137 I HN 0.841 nan 8.210 nan 0.000 0.434 138 H N 5.639 124.881 119.070 0.286 0.000 2.620 138 H HA 0.505 5.061 4.556 -0.000 0.000 0.313 138 H C -1.047 174.405 175.328 0.207 0.000 1.075 138 H CA -0.151 56.049 56.048 0.253 0.000 1.397 138 H CB 1.208 31.102 29.762 0.220 0.000 1.446 138 H HN 0.283 nan 8.280 nan 0.000 0.493 139 V N 9.247 128.977 119.914 -0.307 0.000 2.328 139 V HA 0.264 4.384 4.120 -0.000 0.000 0.278 139 V C -2.053 173.780 176.094 -0.435 0.000 1.021 139 V CA -1.813 60.354 62.300 -0.221 0.000 0.838 139 V CB 1.128 32.901 31.823 -0.084 0.000 0.999 139 V HN 0.844 nan 8.190 nan 0.000 0.447 140 P HA 0.170 nan 4.420 nan 0.000 0.268 140 P C -0.753 176.493 177.300 -0.090 0.000 1.204 140 P CA -0.065 62.965 63.100 -0.117 0.000 0.768 140 P CB 1.024 32.734 31.700 0.016 0.000 0.842 141 K N 1.530 121.904 120.400 -0.044 0.000 2.569 141 K HA 0.504 4.824 4.320 -0.000 0.000 0.259 141 K C -1.953 174.656 176.600 0.014 0.000 0.932 141 K CA -0.347 55.923 56.287 -0.028 0.000 0.833 141 K CB 1.879 34.341 32.500 -0.063 0.000 1.340 141 K HN 0.571 nan 8.250 nan 0.000 0.429 142 T N 1.832 116.403 114.554 0.028 0.000 3.880 142 T HA 0.057 4.406 4.350 -0.000 0.000 0.443 142 T C 0.448 175.203 174.700 0.090 0.000 1.266 142 T CA -0.037 62.095 62.100 0.052 0.000 1.080 142 T CB 0.297 69.198 68.868 0.054 0.000 1.355 142 T HN 0.475 nan 8.240 nan 0.000 0.440 143 V N 1.266 121.246 119.914 0.110 0.000 2.970 143 V HA 0.138 4.258 4.120 -0.000 0.000 0.260 143 V C 1.786 178.044 176.094 0.274 0.000 1.100 143 V CA 1.698 64.108 62.300 0.183 0.000 1.122 143 V CB -0.321 31.580 31.823 0.130 0.000 0.721 143 V HN 0.846 nan 8.190 nan 0.000 0.483 144 D N 0.575 121.081 120.400 0.177 0.000 2.317 144 D HA -0.075 4.564 4.640 -0.000 0.000 0.211 144 D C 1.152 177.475 176.300 0.038 0.000 0.966 144 D CA 1.097 55.204 54.000 0.179 0.000 0.876 144 D CB -0.219 40.672 40.800 0.153 0.000 0.927 144 D HN 0.619 nan 8.370 nan 0.000 0.519 145 N N 1.403 120.031 118.700 -0.119 0.000 2.741 145 N HA -0.175 4.565 4.740 -0.000 0.000 0.250 145 N C -0.225 174.995 175.510 -0.484 0.000 1.115 145 N CA 0.994 53.740 53.050 -0.508 0.000 0.724 145 N CB -0.884 36.755 38.487 -1.413 0.000 1.090 145 N HN 0.257 nan 8.380 nan 0.000 0.558 146 D N -0.774 119.549 120.400 -0.129 0.000 2.325 146 D HA 0.069 4.708 4.640 -0.000 0.000 0.225 146 D C 0.461 176.753 176.300 -0.014 0.000 1.096 146 D CA -0.027 53.970 54.000 -0.004 0.000 0.844 146 D CB -0.278 40.591 40.800 0.116 0.000 0.925 146 D HN 0.469 nan 8.370 nan 0.000 0.513 147 L N 1.347 122.537 121.223 -0.054 0.000 2.350 147 L HA 0.365 4.705 4.340 -0.000 0.000 0.275 147 L C -1.877 174.972 176.870 -0.034 0.000 1.099 147 L CA -1.820 53.014 54.840 -0.010 0.000 0.808 147 L CB 1.250 43.324 42.059 0.026 0.000 1.149 147 L HN -0.107 nan 8.230 nan 0.000 0.442 148 P HA 0.305 nan 4.420 nan 0.000 0.282 148 P C 0.944 178.244 177.300 -0.000 0.000 1.287 148 P CA -0.276 62.816 63.100 -0.013 0.000 0.792 148 P CB 1.764 33.463 31.700 -0.002 0.000 1.163 149 I N -4.857 115.713 120.570 0.000 0.000 4.473 149 I HA -0.346 3.823 4.170 -0.000 0.000 0.062 149 I C 1.158 177.293 176.117 0.030 0.000 0.603 149 I CA 2.086 63.397 61.300 0.018 0.000 0.966 149 I CB -2.340 35.678 38.000 0.030 0.000 0.870 149 I HN 0.436 nan 8.210 nan 0.000 0.168 150 T N 0.929 115.502 114.554 0.031 0.000 2.926 150 T HA 0.046 4.396 4.350 -0.000 0.000 0.307 150 T C 0.745 175.463 174.700 0.031 0.000 1.059 150 T CA 0.927 63.054 62.100 0.044 0.000 1.122 150 T CB 1.328 70.219 68.868 0.039 0.000 0.972 150 T HN 0.400 nan 8.240 nan 0.000 0.545 151 D N 1.234 121.681 120.400 0.078 0.000 2.144 151 D HA -0.027 4.613 4.640 -0.000 0.000 0.200 151 D C 0.753 177.130 176.300 0.128 0.000 0.978 151 D CA 1.244 55.329 54.000 0.141 0.000 0.833 151 D CB 0.090 41.023 40.800 0.221 0.000 0.961 151 D HN 0.762 nan 8.370 nan 0.000 0.470 152 C N -2.271 117.052 119.300 0.037 0.000 3.288 152 C HA 0.743 5.203 4.460 -0.000 0.000 0.318 152 C C -0.668 174.294 174.990 -0.047 0.000 1.356 152 C CA -1.636 57.368 59.018 -0.023 0.000 1.359 152 C CB 0.852 28.599 27.740 0.012 0.000 1.688 152 C HN 0.230 nan 8.230 nan 0.000 0.467 153 C N 1.775 121.048 119.300 -0.046 0.000 2.382 153 C HA 0.695 5.155 4.460 -0.000 0.000 0.327 153 C C -2.535 172.467 174.990 0.019 0.000 1.250 153 C CA -0.789 58.218 59.018 -0.018 0.000 1.707 153 C CB 0.760 28.480 27.740 -0.033 0.000 2.272 153 C HN 0.751 nan 8.230 nan 0.000 0.506 154 P HA 0.280 nan 4.420 nan 0.000 0.263 154 P C 0.918 178.221 177.300 0.005 0.000 1.195 154 P CA 1.847 64.932 63.100 -0.025 0.000 0.762 154 P CB 0.303 31.979 31.700 -0.042 0.000 0.799 155 G N 2.841 111.643 108.800 0.003 0.000 2.376 155 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.208 155 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.208 155 G C 0.842 175.770 174.900 0.047 0.000 1.032 155 G CA 0.143 45.250 45.100 0.011 0.000 0.641 155 G HN 0.475 nan 8.290 nan 0.000 0.503 156 F N 2.742 122.668 119.950 -0.041 0.000 2.084 156 F HA 0.218 4.745 4.527 -0.000 0.000 0.296 156 F C 2.483 178.272 175.800 -0.018 0.000 1.111 156 F CA 2.719 60.709 58.000 -0.016 0.000 1.224 156 F CB -0.718 38.260 39.000 -0.037 0.000 0.991 156 F HN 0.275 nan 8.300 nan 0.000 0.471 157 G N -0.578 108.030 108.800 -0.321 0.000 2.505 157 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.220 157 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.220 157 G C 1.798 176.495 174.900 -0.339 0.000 1.145 157 G CA 1.220 46.069 45.100 -0.417 0.000 0.761 157 G HN 0.463 nan 8.290 nan 0.000 0.571 158 S N -0.426 115.147 115.700 -0.212 0.000 2.387 158 S HA -0.027 4.443 4.470 -0.000 0.000 0.226 158 S C 2.484 177.019 174.600 -0.109 0.000 1.026 158 S CA 0.885 59.001 58.200 -0.140 0.000 0.972 158 S CB -0.043 63.098 63.200 -0.099 0.000 0.814 158 S HN 0.197 nan 8.310 nan 0.000 0.477 159 V N 2.050 121.888 119.914 -0.128 0.000 2.358 159 V HA -0.138 3.982 4.120 -0.000 0.000 0.246 159 V C 2.627 178.700 176.094 -0.035 0.000 1.047 159 V CA 1.586 63.865 62.300 -0.035 0.000 1.035 159 V CB -1.134 30.703 31.823 0.023 0.000 0.658 159 V HN 0.517 nan 8.190 nan 0.000 0.452 160 A N -0.344 122.293 122.820 -0.305 0.000 1.902 160 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 160 A C 2.362 179.866 177.584 -0.133 0.000 1.181 160 A CA 2.148 54.009 52.037 -0.294 0.000 0.623 160 A CB -0.474 18.112 19.000 -0.690 0.000 0.818 160 A HN 0.484 nan 8.150 nan 0.000 0.443 161 K N -1.684 118.632 120.400 -0.141 0.000 2.057 161 K HA -0.197 4.122 4.320 -0.000 0.000 0.207 161 K C 1.950 178.533 176.600 -0.029 0.000 1.049 161 K CA 1.763 57.998 56.287 -0.086 0.000 0.931 161 K CB -0.362 32.080 32.500 -0.095 0.000 0.714 161 K HN 0.584 nan 8.250 nan 0.000 0.440 162 Y N 1.223 121.468 120.300 -0.092 0.000 2.181 162 Y HA -0.224 4.326 4.550 -0.000 0.000 0.288 162 Y C 1.845 177.742 175.900 -0.004 0.000 1.146 162 Y CA 1.348 59.417 58.100 -0.051 0.000 1.164 162 Y CB -0.040 38.389 38.460 -0.051 0.000 0.982 162 Y HN -0.000 nan 8.280 nan 0.000 0.515 163 I N 0.591 121.189 120.570 0.047 0.000 2.252 163 I HA -0.236 3.933 4.170 -0.000 0.000 0.245 163 I C 2.664 178.749 176.117 -0.054 0.000 1.102 163 I CA 1.440 62.745 61.300 0.008 0.000 1.385 163 I CB -1.971 36.112 38.000 0.137 0.000 1.064 163 I HN 0.401 nan 8.210 nan 0.000 0.414 164 A N 0.580 123.377 122.820 -0.039 0.000 1.873 164 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 164 A C 2.550 180.092 177.584 -0.070 0.000 1.186 164 A CA 1.727 53.745 52.037 -0.031 0.000 0.616 164 A CB -0.959 18.025 19.000 -0.026 0.000 0.823 164 A HN 0.221 nan 8.150 nan 0.000 0.442 165 V N -0.026 119.818 119.914 -0.117 0.000 2.295 165 V HA -0.233 3.886 4.120 -0.000 0.000 0.246 165 V C 2.826 178.815 176.094 -0.174 0.000 1.049 165 V CA 2.399 64.616 62.300 -0.137 0.000 1.024 165 V CB -0.875 30.870 31.823 -0.130 0.000 0.648 165 V HN 0.564 nan 8.190 nan 0.000 0.447 166 S N -0.279 115.256 115.700 -0.276 0.000 2.356 166 S HA -0.217 4.253 4.470 -0.000 0.000 0.223 166 S C 2.077 176.617 174.600 -0.098 0.000 1.032 166 S CA 2.025 60.073 58.200 -0.253 0.000 1.005 166 S CB -0.488 62.457 63.200 -0.424 0.000 0.867 166 S HN 0.695 nan 8.310 nan 0.000 0.449 167 T N 2.644 117.177 114.554 -0.036 0.000 2.746 167 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 167 T C 1.774 176.499 174.700 0.042 0.000 1.039 167 T CA 1.123 63.260 62.100 0.061 0.000 1.142 167 T CB -0.448 68.469 68.868 0.081 0.000 0.866 167 T HN 0.192 nan 8.240 nan 0.000 0.444 168 L N 1.509 122.734 121.223 0.002 0.000 2.017 168 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 168 L C 2.315 179.182 176.870 -0.005 0.000 1.073 168 L CA 1.841 56.695 54.840 0.023 0.000 0.745 168 L CB -0.656 41.373 42.059 -0.049 0.000 0.894 168 L HN 0.259 nan 8.230 nan 0.000 0.432 169 E N -0.385 119.746 120.200 -0.115 0.000 2.077 169 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 169 E C 2.126 178.650 176.600 -0.127 0.000 0.989 169 E CA 1.091 57.399 56.400 -0.153 0.000 0.800 169 E CB -0.348 29.249 29.700 -0.171 0.000 0.746 169 E HN 0.658 nan 8.360 nan 0.000 0.452 170 A N 1.048 123.757 122.820 -0.185 0.000 1.969 170 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 170 A C 2.310 179.741 177.584 -0.255 0.000 1.169 170 A CA 1.343 53.140 52.037 -0.400 0.000 0.635 170 A CB -0.242 18.370 19.000 -0.647 0.000 0.810 170 A HN 0.088 nan 8.150 nan 0.000 0.445 171 S N -0.987 114.685 115.700 -0.046 0.000 2.387 171 S HA -0.027 4.442 4.470 -0.000 0.000 0.226 171 S C 1.530 176.055 174.600 -0.125 0.000 1.026 171 S CA 0.993 59.187 58.200 -0.011 0.000 0.972 171 S CB -0.443 62.843 63.200 0.143 0.000 0.814 171 S HN 0.527 nan 8.310 nan 0.000 0.477 172 F N 2.244 122.066 119.950 -0.213 0.000 2.234 172 F HA -0.061 4.466 4.527 -0.001 0.000 0.299 172 F C 2.349 178.002 175.800 -0.245 0.000 1.087 172 F CA 0.759 58.635 58.000 -0.207 0.000 1.340 172 F CB -0.388 38.529 39.000 -0.139 0.000 1.031 172 F HN 0.207 nan 8.300 nan 0.000 0.500 173 D N -0.174 120.181 120.400 -0.075 0.000 2.077 173 D HA -0.159 4.480 4.640 -0.000 0.000 0.196 173 D C 2.520 178.692 176.300 -0.214 0.000 0.986 173 D CA 1.277 55.183 54.000 -0.157 0.000 0.829 173 D CB -0.445 40.221 40.800 -0.224 0.000 0.983 173 D HN 0.162 nan 8.370 nan 0.000 0.453 174 V N 1.129 120.888 119.914 -0.257 0.000 2.392 174 V HA -0.220 3.899 4.120 -0.000 0.000 0.249 174 V C 2.487 178.377 176.094 -0.339 0.000 1.059 174 V CA 2.369 64.543 62.300 -0.211 0.000 1.051 174 V CB -0.669 31.106 31.823 -0.081 0.000 0.658 174 V HN 0.317 nan 8.190 nan 0.000 0.455 175 A N 0.344 122.763 122.820 -0.668 0.000 1.908 175 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 175 A C 2.497 179.897 177.584 -0.307 0.000 1.181 175 A CA 2.507 54.072 52.037 -0.787 0.000 0.627 175 A CB -0.978 17.440 19.000 -0.970 0.000 0.818 175 A HN 0.875 nan 8.150 nan 0.000 0.445 176 S N -1.199 114.359 115.700 -0.237 0.000 2.481 176 S HA -0.005 4.464 4.470 -0.000 0.000 0.231 176 S C 1.495 176.044 174.600 -0.084 0.000 0.996 176 S CA 1.308 59.429 58.200 -0.131 0.000 0.942 176 S CB -0.186 62.953 63.200 -0.102 0.000 0.768 176 S HN 0.418 nan 8.310 nan 0.000 0.520 177 M N 1.930 121.479 119.600 -0.085 0.000 2.367 177 M HA 0.225 4.705 4.480 -0.000 0.000 0.256 177 M C 2.097 178.394 176.300 -0.005 0.000 1.091 177 M CA 0.780 56.056 55.300 -0.039 0.000 1.049 177 M CB -0.931 31.646 32.600 -0.037 0.000 1.406 177 M HN 0.550 nan 8.290 nan 0.000 0.498 178 S N 1.323 117.022 115.700 -0.002 0.000 2.419 178 S HA -0.110 4.360 4.470 -0.000 0.000 0.235 178 S C 2.064 176.701 174.600 0.062 0.000 1.019 178 S CA 1.182 59.419 58.200 0.062 0.000 0.982 178 S CB -0.639 62.641 63.200 0.134 0.000 0.789 178 S HN 0.422 nan 8.310 nan 0.000 0.490 179 A N 2.224 125.067 122.820 0.039 0.000 1.859 179 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 179 A C 2.467 180.069 177.584 0.029 0.000 1.198 179 A CA 2.495 54.552 52.037 0.033 0.000 0.629 179 A CB -1.359 17.651 19.000 0.018 0.000 0.830 179 A HN 0.927 nan 8.150 nan 0.000 0.446 180 T N -5.468 109.099 114.554 0.022 0.000 3.091 180 T HA 0.494 4.844 4.350 -0.000 0.000 0.277 180 T C 0.502 175.215 174.700 0.021 0.000 0.996 180 T CA 0.658 62.769 62.100 0.019 0.000 0.897 180 T CB 0.228 69.102 68.868 0.011 0.000 1.109 180 T HN 0.400 nan 8.240 nan 0.000 0.534 181 S N 0.469 116.187 115.700 0.030 0.000 3.848 181 S HA 0.503 4.973 4.470 -0.000 0.000 0.266 181 S C -0.562 174.075 174.600 0.061 0.000 1.050 181 S CA -0.328 57.894 58.200 0.036 0.000 1.322 181 S CB 0.799 64.018 63.200 0.032 0.000 1.264 181 S HN 0.343 nan 8.310 nan 0.000 0.751 182 T N 2.410 117.018 114.554 0.089 0.000 2.849 182 T HA 0.117 4.467 4.350 -0.000 0.000 0.289 182 T C 0.576 175.365 174.700 0.148 0.000 1.010 182 T CA 0.740 62.927 62.100 0.146 0.000 1.161 182 T CB 0.162 69.179 68.868 0.249 0.000 0.989 182 T HN 0.456 nan 8.240 nan 0.000 0.523 183 K N 1.354 121.860 120.400 0.176 0.000 2.425 183 K HA 0.282 4.601 4.320 -0.000 0.000 0.201 183 K C -0.183 176.572 176.600 0.257 0.000 1.128 183 K CA 0.064 56.472 56.287 0.201 0.000 1.000 183 K CB 1.029 33.623 32.500 0.155 0.000 0.961 183 K HN 0.326 nan 8.250 nan 0.000 0.555 184 V N 1.624 121.707 119.914 0.281 0.000 2.638 184 V HA 0.375 4.495 4.120 -0.000 0.000 0.306 184 V C -1.477 174.861 176.094 0.407 0.000 1.052 184 V CA -0.948 61.535 62.300 0.305 0.000 0.885 184 V CB 1.765 33.732 31.823 0.239 0.000 0.999 184 V HN 0.027 nan 8.190 nan 0.000 0.424 185 F N 5.152 125.241 119.950 0.231 0.000 2.493 185 F HA 0.782 5.309 4.527 -0.000 0.000 0.329 185 F C -0.624 175.305 175.800 0.214 0.000 1.126 185 F CA -0.720 57.421 58.000 0.236 0.000 0.937 185 F CB 1.755 40.857 39.000 0.169 0.000 1.146 185 F HN 0.264 nan 8.300 nan 0.000 0.442 186 V N 7.454 127.050 119.914 -0.530 0.000 2.384 186 V HA 0.440 4.560 4.120 -0.000 0.000 0.287 186 V C -0.898 174.822 176.094 -0.624 0.000 1.020 186 V CA -0.747 61.318 62.300 -0.392 0.000 0.850 186 V CB 1.320 33.047 31.823 -0.160 0.000 0.987 186 V HN 0.665 nan 8.190 nan 0.000 0.436 187 L N 4.368 125.366 121.223 -0.375 0.000 2.305 187 L HA 0.576 4.915 4.340 -0.000 0.000 0.284 187 L C -0.108 176.736 176.870 -0.044 0.000 1.013 187 L CA -0.030 54.714 54.840 -0.160 0.000 0.819 187 L CB 1.570 43.669 42.059 0.067 0.000 1.227 187 L HN 0.803 nan 8.230 nan 0.000 0.417 188 E N 4.556 124.755 120.200 -0.001 0.000 2.200 188 E HA 0.552 4.902 4.350 -0.000 0.000 0.283 188 E C -1.002 175.629 176.600 0.051 0.000 1.015 188 E CA -0.662 55.730 56.400 -0.013 0.000 0.819 188 E CB 1.220 30.893 29.700 -0.044 0.000 1.081 188 E HN 0.580 nan 8.360 nan 0.000 0.397 189 V N 1.071 121.012 119.914 0.045 0.000 3.158 189 V HA 0.559 4.679 4.120 -0.000 0.000 0.315 189 V C 0.215 176.353 176.094 0.074 0.000 1.148 189 V CA -1.119 61.237 62.300 0.094 0.000 1.042 189 V CB 1.618 33.515 31.823 0.123 0.000 1.101 189 V HN 0.734 nan 8.190 nan 0.000 0.448 190 M N 0.999 120.661 119.600 0.104 0.000 2.114 190 M HA 0.648 5.128 4.480 -0.000 0.000 0.280 190 M C 0.628 176.989 176.300 0.101 0.000 1.209 190 M CA 0.748 56.101 55.300 0.088 0.000 1.044 190 M CB 0.992 33.654 32.600 0.104 0.000 1.404 190 M HN 1.424 nan 8.290 nan 0.000 0.499 191 G N 1.069 109.916 108.800 0.079 0.000 2.798 191 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.658 191 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.658 191 G C -0.061 174.840 174.900 0.002 0.000 1.148 191 G CA -0.435 44.717 45.100 0.087 0.000 1.200 191 G HN 0.858 nan 8.290 nan 0.000 0.519 192 R N 0.257 120.699 120.500 -0.097 0.000 2.161 192 R HA 0.066 4.406 4.340 -0.000 0.000 0.213 192 R C 1.392 177.450 176.300 -0.402 0.000 1.055 192 R CA 1.446 57.368 56.100 -0.296 0.000 0.996 192 R CB 0.061 30.077 30.300 -0.473 0.000 0.901 192 R HN 0.693 nan 8.270 nan 0.000 0.456 193 H N -2.051 117.056 119.070 0.062 0.000 3.266 193 H HA 0.340 4.895 4.556 -0.001 0.000 0.246 193 H C -0.240 175.118 175.328 0.051 0.000 0.998 193 H CA 0.381 56.458 56.048 0.048 0.000 1.152 193 H CB 0.727 30.516 29.762 0.044 0.000 1.466 193 H HN 0.127 nan 8.280 nan 0.000 0.481 194 A N 0.653 123.584 122.820 0.185 0.000 2.324 194 A HA 0.590 4.910 4.320 -0.000 0.000 0.330 194 A C 1.160 178.807 177.584 0.105 0.000 1.165 194 A CA -0.008 52.114 52.037 0.142 0.000 0.813 194 A CB 0.832 20.045 19.000 0.355 0.000 1.197 194 A HN 0.313 nan 8.150 nan 0.000 0.484 195 G N -0.212 108.559 108.800 -0.047 0.000 3.434 195 G HA2 0.208 4.168 3.960 -0.000 0.000 0.258 195 G HA3 0.208 4.168 3.960 -0.000 0.000 0.258 195 G C 0.517 175.526 174.900 0.181 0.000 1.128 195 G CA -0.169 45.024 45.100 0.156 0.000 0.792 195 G HN 0.821 nan 8.290 nan 0.000 0.539 196 W N 0.482 121.901 121.300 0.200 0.000 2.363 196 W HA -0.032 4.627 4.660 -0.001 0.000 0.296 196 W C 2.131 178.937 176.519 0.479 0.000 1.212 196 W CA -0.065 57.410 57.345 0.217 0.000 1.260 196 W CB -0.137 29.192 29.460 -0.220 0.000 1.131 196 W HN 0.107 nan 8.180 nan 0.000 0.530 197 I N 0.593 121.534 120.570 0.619 0.000 2.113 197 I HA -0.261 3.909 4.170 -0.000 0.000 0.238 197 I C 2.544 178.875 176.117 0.357 0.000 1.070 197 I CA 1.814 63.418 61.300 0.507 0.000 1.332 197 I CB -2.010 36.197 38.000 0.346 0.000 1.044 197 I HN 0.003 nan 8.210 nan 0.000 0.402 198 A N 0.976 123.959 122.820 0.272 0.000 1.940 198 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 198 A C 2.559 180.255 177.584 0.187 0.000 1.176 198 A CA 2.196 54.313 52.037 0.134 0.000 0.631 198 A CB -0.869 18.111 19.000 -0.034 0.000 0.814 198 A HN 0.451 nan 8.150 nan 0.000 0.446 199 A N -0.114 122.956 122.820 0.417 0.000 1.940 199 A HA 0.081 4.401 4.320 -0.000 0.000 0.219 199 A C 2.473 180.258 177.584 0.334 0.000 1.176 199 A CA 2.170 54.497 52.037 0.483 0.000 0.631 199 A CB -1.014 18.296 19.000 0.516 0.000 0.814 199 A HN 1.191 nan 8.150 nan 0.000 0.446 200 A N -0.436 122.581 122.820 0.329 0.000 1.986 200 A HA 0.042 4.361 4.320 -0.000 0.000 0.220 200 A C 2.401 180.067 177.584 0.137 0.000 1.171 200 A CA 1.980 54.143 52.037 0.211 0.000 0.640 200 A CB -1.428 17.665 19.000 0.155 0.000 0.811 200 A HN 0.836 nan 8.150 nan 0.000 0.451 201 G N -0.544 108.336 108.800 0.133 0.000 2.450 201 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.220 201 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.220 201 G C 1.434 176.389 174.900 0.091 0.000 1.130 201 G CA 1.188 46.345 45.100 0.094 0.000 0.760 201 G HN 0.765 nan 8.290 nan 0.000 0.557 202 G N 0.472 109.342 108.800 0.116 0.000 2.509 202 G HA2 -0.029 3.930 3.960 -0.000 0.000 0.218 202 G HA3 -0.029 3.930 3.960 -0.000 0.000 0.218 202 G C 1.596 176.547 174.900 0.085 0.000 1.124 202 G CA 0.233 45.398 45.100 0.110 0.000 0.776 202 G HN 0.452 nan 8.290 nan 0.000 0.547 203 L N 0.435 121.705 121.223 0.079 0.000 2.478 203 L HA 0.097 4.437 4.340 -0.000 0.000 0.223 203 L C 3.113 180.006 176.870 0.039 0.000 1.140 203 L CA 0.404 55.274 54.840 0.051 0.000 0.842 203 L CB -0.126 41.954 42.059 0.035 0.000 0.953 203 L HN 0.282 nan 8.230 nan 0.000 0.452 204 A N -0.905 121.942 122.820 0.046 0.000 2.019 204 A HA -0.099 4.220 4.320 -0.000 0.000 0.219 204 A C 1.538 179.157 177.584 0.059 0.000 1.164 204 A CA 1.092 53.158 52.037 0.047 0.000 0.644 204 A CB -0.165 18.870 19.000 0.059 0.000 0.805 204 A HN 0.333 nan 8.150 nan 0.000 0.449 205 S N -1.500 114.229 115.700 0.048 0.000 2.651 205 S HA 0.718 5.188 4.470 -0.000 0.000 0.291 205 S C -0.238 174.388 174.600 0.043 0.000 1.141 205 S CA -0.148 58.075 58.200 0.039 0.000 1.027 205 S CB 1.117 64.322 63.200 0.009 0.000 1.043 205 S HN 0.400 nan 8.310 nan 0.000 0.530 206 S N 1.529 117.256 115.700 0.046 0.000 2.636 206 S HA 0.466 4.935 4.470 -0.000 0.000 0.268 206 S C -2.275 172.357 174.600 0.052 0.000 1.159 206 S CA -0.820 57.408 58.200 0.046 0.000 0.815 206 S CB 1.646 64.872 63.200 0.044 0.000 1.130 206 S HN 0.623 nan 8.310 nan 0.000 0.471 207 P HA -0.162 nan 4.420 nan 0.000 0.216 207 P C 1.025 178.357 177.300 0.055 0.000 1.153 207 P CA 1.480 64.612 63.100 0.052 0.000 0.848 207 P CB -0.079 31.647 31.700 0.044 0.000 0.787 208 E N 0.488 120.718 120.200 0.051 0.000 2.204 208 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 208 E C 0.733 177.371 176.600 0.063 0.000 0.989 208 E CA 0.686 57.117 56.400 0.052 0.000 0.824 208 E CB -0.275 29.454 29.700 0.048 0.000 0.756 208 E HN 0.223 nan 8.360 nan 0.000 0.477 209 R N 1.137 121.678 120.500 0.069 0.000 2.850 209 R HA 0.210 4.550 4.340 -0.000 0.000 0.266 209 R C -1.280 175.060 176.300 0.067 0.000 1.782 209 R CA -0.255 55.892 56.100 0.078 0.000 1.310 209 R CB 1.257 31.616 30.300 0.100 0.000 1.337 209 R HN 0.111 nan 8.270 nan 0.000 0.546 210 E N 3.335 123.580 120.200 0.076 0.000 2.384 210 E HA 0.204 4.554 4.350 -0.000 0.000 0.266 210 E C -0.547 175.988 176.600 -0.109 0.000 1.012 210 E CA 0.248 56.673 56.400 0.042 0.000 0.901 210 E CB 0.761 30.560 29.700 0.165 0.000 0.967 210 E HN 0.391 nan 8.360 nan 0.000 0.435 211 I N 6.272 126.713 120.570 -0.215 0.000 2.533 211 I HA 0.262 4.431 4.170 -0.000 0.000 0.290 211 I C -2.242 173.583 176.117 -0.486 0.000 1.056 211 I CA -2.396 58.705 61.300 -0.331 0.000 1.057 211 I CB 2.291 40.266 38.000 -0.042 0.000 1.240 211 I HN 0.406 nan 8.210 nan 0.000 0.423 212 P HA 0.132 nan 4.420 nan 0.000 0.275 212 P C -0.841 176.358 177.300 -0.169 0.000 1.276 212 P CA -0.034 62.739 63.100 -0.545 0.000 0.782 212 P CB 0.870 32.162 31.700 -0.681 0.000 0.851 213 V N 5.362 125.236 119.914 -0.068 0.000 2.398 213 V HA 0.121 4.241 4.120 -0.000 0.000 0.282 213 V C 0.252 176.378 176.094 0.052 0.000 1.014 213 V CA -0.769 61.545 62.300 0.023 0.000 0.838 213 V CB 2.129 33.979 31.823 0.045 0.000 1.018 213 V HN 0.229 nan 8.190 nan 0.000 0.432 214 V N 6.633 126.584 119.914 0.062 0.000 2.385 214 V HA 0.413 4.532 4.120 -0.000 0.000 0.269 214 V C 0.135 176.295 176.094 0.111 0.000 1.043 214 V CA -0.098 62.261 62.300 0.097 0.000 0.906 214 V CB 1.144 32.997 31.823 0.049 0.000 0.995 214 V HN 0.653 nan 8.190 nan 0.000 0.467 215 I N 6.212 126.833 120.570 0.085 0.000 2.336 215 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 215 I C -0.255 175.720 176.117 -0.236 0.000 0.991 215 I CA -0.364 60.821 61.300 -0.191 0.000 1.227 215 I CB 1.317 39.014 38.000 -0.505 0.000 1.366 215 I HN 0.352 nan 8.210 nan 0.000 0.466 216 L N 7.036 128.115 121.223 -0.240 0.000 2.272 216 L HA 0.425 4.765 4.340 -0.000 0.000 0.284 216 L C -0.618 176.128 176.870 -0.207 0.000 1.045 216 L CA -0.383 54.397 54.840 -0.101 0.000 0.842 216 L CB 0.016 42.030 42.059 -0.076 0.000 1.224 216 L HN 0.409 nan 8.230 nan 0.000 0.430 217 F N 3.781 123.766 119.950 0.059 0.000 2.382 217 F HA 0.303 4.830 4.527 -0.001 0.000 0.331 217 F C -1.247 174.550 175.800 -0.004 0.000 1.121 217 F CA -1.879 56.126 58.000 0.008 0.000 1.183 217 F CB 0.257 39.239 39.000 -0.030 0.000 1.207 217 F HN 0.284 nan 8.300 nan 0.000 0.555 218 P HA -0.074 nan 4.420 nan 0.000 0.222 218 P C 0.741 178.095 177.300 0.090 0.000 1.153 218 P CA 1.183 64.346 63.100 0.104 0.000 0.798 218 P CB 0.227 31.979 31.700 0.088 0.000 0.796 219 E N -0.905 119.340 120.200 0.075 0.000 2.208 219 E HA -0.018 4.332 4.350 -0.000 0.000 0.193 219 E C 0.585 177.188 176.600 0.006 0.000 0.988 219 E CA 0.607 57.009 56.400 0.003 0.000 0.828 219 E CB -0.247 29.395 29.700 -0.097 0.000 0.763 219 E HN 0.182 nan 8.360 nan 0.000 0.478 220 I N 1.114 121.718 120.570 0.056 0.000 2.342 220 I HA 0.106 4.276 4.170 -0.000 0.000 0.291 220 I C 0.398 176.551 176.117 0.061 0.000 1.010 220 I CA -0.554 60.766 61.300 0.032 0.000 1.308 220 I CB 1.133 39.156 38.000 0.038 0.000 1.400 220 I HN -0.085 nan 8.210 nan 0.000 0.488 221 S N 6.354 122.075 115.700 0.034 0.000 2.533 221 S HA 0.127 4.596 4.470 -0.000 0.000 0.282 221 S C -0.337 174.325 174.600 0.102 0.000 1.304 221 S CA -0.304 57.935 58.200 0.065 0.000 1.063 221 S CB -0.038 63.181 63.200 0.031 0.000 0.881 221 S HN 0.296 nan 8.310 nan 0.000 0.493 222 F N 4.637 124.586 119.950 -0.001 0.000 2.495 222 F HA 0.316 4.843 4.527 -0.001 0.000 0.365 222 F C 0.401 176.227 175.800 0.043 0.000 1.090 222 F CA -0.252 57.756 58.000 0.013 0.000 1.235 222 F CB 0.593 39.573 39.000 -0.035 0.000 1.119 222 F HN 0.545 nan 8.300 nan 0.000 0.562 223 D N 6.489 126.486 120.400 -0.673 0.000 2.420 223 D HA 0.099 4.739 4.640 -0.000 0.000 0.255 223 D C 0.760 176.646 176.300 -0.690 0.000 1.185 223 D CA -0.310 53.415 54.000 -0.459 0.000 0.904 223 D CB 1.228 41.933 40.800 -0.159 0.000 1.102 223 D HN 0.749 nan 8.370 nan 0.000 0.534 224 K N 2.269 122.255 120.400 -0.690 0.000 2.074 224 K HA -0.260 4.059 4.320 -0.000 0.000 0.209 224 K C 1.424 177.997 176.600 -0.045 0.000 1.048 224 K CA 1.647 57.764 56.287 -0.283 0.000 0.926 224 K CB 0.371 32.930 32.500 0.098 0.000 0.713 224 K HN 0.196 nan 8.250 nan 0.000 0.444 225 Q N 0.783 120.553 119.800 -0.051 0.000 2.050 225 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 225 Q C 1.786 177.785 176.000 -0.002 0.000 0.980 225 Q CA 1.803 57.599 55.803 -0.013 0.000 0.840 225 Q CB 0.019 28.752 28.738 -0.009 0.000 0.898 225 Q HN 0.285 nan 8.270 nan 0.000 0.424 226 K N -0.883 119.535 120.400 0.029 0.000 2.148 226 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 226 K C 1.872 178.534 176.600 0.103 0.000 1.050 226 K CA 0.940 57.307 56.287 0.134 0.000 0.942 226 K CB -0.233 32.417 32.500 0.249 0.000 0.724 226 K HN 0.130 nan 8.250 nan 0.000 0.446 227 F N 1.988 121.865 119.950 -0.122 0.000 2.060 227 F HA -0.130 4.397 4.527 -0.000 0.000 0.295 227 F C 1.745 177.394 175.800 -0.252 0.000 1.120 227 F CA 1.298 59.103 58.000 -0.324 0.000 1.205 227 F CB -0.516 38.380 39.000 -0.174 0.000 0.986 227 F HN -0.157 nan 8.300 nan 0.000 0.470 228 L N 0.187 121.197 121.223 -0.355 0.000 2.129 228 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 228 L C 2.741 179.425 176.870 -0.311 0.000 1.087 228 L CA 1.186 55.787 54.840 -0.399 0.000 0.757 228 L CB -1.315 40.667 42.059 -0.129 0.000 0.896 228 L HN 0.333 nan 8.230 nan 0.000 0.434 229 A N 0.243 122.938 122.820 -0.208 0.000 1.873 229 A HA -0.245 4.074 4.320 -0.000 0.000 0.215 229 A C 2.327 179.800 177.584 -0.184 0.000 1.186 229 A CA 1.966 53.919 52.037 -0.141 0.000 0.616 229 A CB -0.377 18.584 19.000 -0.064 0.000 0.823 229 A HN 0.235 nan 8.150 nan 0.000 0.442 230 K N -0.058 120.175 120.400 -0.279 0.000 2.057 230 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 230 K C 1.704 178.121 176.600 -0.305 0.000 1.049 230 K CA 1.854 57.961 56.287 -0.300 0.000 0.931 230 K CB -0.718 31.435 32.500 -0.578 0.000 0.714 230 K HN 0.189 nan 8.250 nan 0.000 0.440 231 V N 1.252 120.889 119.914 -0.460 0.000 2.261 231 V HA -0.257 3.862 4.120 -0.000 0.000 0.246 231 V C 2.088 178.059 176.094 -0.205 0.000 1.047 231 V CA 2.325 64.402 62.300 -0.372 0.000 1.015 231 V CB -0.771 30.722 31.823 -0.551 0.000 0.642 231 V HN 0.517 nan 8.190 nan 0.000 0.446 232 D N 0.809 121.092 120.400 -0.195 0.000 2.126 232 D HA -0.217 4.423 4.640 -0.000 0.000 0.190 232 D C 2.246 178.495 176.300 -0.084 0.000 1.001 232 D CA 2.062 55.995 54.000 -0.113 0.000 0.841 232 D CB -0.195 40.544 40.800 -0.101 0.000 0.949 232 D HN 0.547 nan 8.370 nan 0.000 0.446 233 S N -1.100 114.547 115.700 -0.088 0.000 2.419 233 S HA -0.190 4.280 4.470 -0.000 0.000 0.235 233 S C 2.422 176.996 174.600 -0.043 0.000 1.019 233 S CA 1.065 59.228 58.200 -0.062 0.000 0.982 233 S CB -0.915 62.255 63.200 -0.050 0.000 0.789 233 S HN 0.459 nan 8.310 nan 0.000 0.490 234 C N 1.074 120.359 119.300 -0.025 0.000 2.476 234 C HA 0.121 4.581 4.460 -0.000 0.000 0.278 234 C C 2.780 177.803 174.990 0.055 0.000 1.274 234 C CA 0.432 59.495 59.018 0.074 0.000 1.713 234 C CB -1.238 26.517 27.740 0.025 0.000 2.039 234 C HN 0.524 nan 8.230 nan 0.000 0.484 235 V N 1.472 121.380 119.914 -0.010 0.000 2.594 235 V HA -0.176 3.944 4.120 -0.000 0.000 0.253 235 V C 2.406 178.490 176.094 -0.017 0.000 1.069 235 V CA 1.639 63.938 62.300 -0.002 0.000 1.082 235 V CB -0.556 31.270 31.823 0.005 0.000 0.680 235 V HN 0.504 nan 8.190 nan 0.000 0.469 236 K N 0.334 120.706 120.400 -0.047 0.000 2.116 236 K HA -0.075 4.244 4.320 -0.000 0.000 0.203 236 K C 2.078 178.601 176.600 -0.128 0.000 1.052 236 K CA 1.059 57.305 56.287 -0.069 0.000 0.952 236 K CB -0.160 32.299 32.500 -0.067 0.000 0.729 236 K HN 0.436 nan 8.250 nan 0.000 0.446 237 K N -0.436 119.838 120.400 -0.209 0.000 2.098 237 K HA 0.024 4.344 4.320 -0.000 0.000 0.203 237 K C 1.501 177.736 176.600 -0.609 0.000 1.051 237 K CA 0.854 56.874 56.287 -0.445 0.000 0.957 237 K CB 0.151 32.274 32.500 -0.628 0.000 0.738 237 K HN -0.050 nan 8.250 nan 0.000 0.447 238 F N -1.175 118.680 119.950 -0.160 0.000 2.602 238 F HA 0.306 4.833 4.527 -0.000 0.000 0.284 238 F C 1.521 177.245 175.800 -0.126 0.000 1.111 238 F CA 0.545 58.413 58.000 -0.219 0.000 1.405 238 F CB 1.030 39.719 39.000 -0.519 0.000 1.121 238 F HN 0.280 nan 8.300 nan 0.000 0.603 239 G N -0.332 108.504 108.800 0.060 0.000 2.195 239 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.224 239 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.224 239 G C -0.123 174.912 174.900 0.226 0.000 0.990 239 G CA 0.048 45.227 45.100 0.132 0.000 0.639 239 G HN 0.526 nan 8.290 nan 0.000 0.514 240 Y N -2.441 117.933 120.300 0.123 0.000 2.725 240 Y HA 0.763 5.313 4.550 -0.000 0.000 0.333 240 Y C -0.608 175.349 175.900 0.094 0.000 1.242 240 Y CA -1.394 56.762 58.100 0.094 0.000 1.059 240 Y CB 0.755 39.258 38.460 0.071 0.000 1.306 240 Y HN 0.803 nan 8.280 nan 0.000 0.454 241 C N 1.241 120.671 119.300 0.218 0.000 2.985 241 C HA 0.825 5.285 4.460 -0.000 0.000 0.332 241 C C -1.278 173.857 174.990 0.242 0.000 1.164 241 C CA -0.174 58.898 59.018 0.090 0.000 1.347 241 C CB 1.331 29.076 27.740 0.009 0.000 1.764 241 C HN 0.897 nan 8.230 nan 0.000 0.489 242 S N 2.522 118.344 115.700 0.202 0.000 2.472 242 S HA 0.778 5.247 4.470 -0.000 0.000 0.303 242 S C -0.856 173.841 174.600 0.162 0.000 1.099 242 S CA -0.483 57.871 58.200 0.256 0.000 1.077 242 S CB 1.645 65.012 63.200 0.279 0.000 1.031 242 S HN 0.666 nan 8.310 nan 0.000 0.487 243 V N 3.600 123.601 119.914 0.146 0.000 2.487 243 V HA 0.459 4.579 4.120 -0.000 0.000 0.298 243 V C -0.608 175.509 176.094 0.038 0.000 1.028 243 V CA -0.695 61.669 62.300 0.108 0.000 0.860 243 V CB 1.819 33.742 31.823 0.167 0.000 0.991 243 V HN 0.661 nan 8.190 nan 0.000 0.427 244 V N 5.625 125.550 119.914 0.019 0.000 2.328 244 V HA 0.485 4.605 4.120 -0.000 0.000 0.278 244 V C -0.213 175.833 176.094 -0.081 0.000 1.021 244 V CA -0.538 61.753 62.300 -0.015 0.000 0.838 244 V CB 1.713 33.538 31.823 0.002 0.000 0.999 244 V HN 0.614 nan 8.190 nan 0.000 0.447 245 V N 5.293 125.151 119.914 -0.094 0.000 2.487 245 V HA 0.564 4.684 4.120 -0.000 0.000 0.298 245 V C 0.310 176.341 176.094 -0.104 0.000 1.028 245 V CA -0.062 62.155 62.300 -0.138 0.000 0.860 245 V CB 2.394 34.092 31.823 -0.208 0.000 0.991 245 V HN 0.905 nan 8.190 nan 0.000 0.427 246 S N 4.578 120.223 115.700 -0.091 0.000 2.576 246 S HA 0.134 4.604 4.470 -0.000 0.000 0.276 246 S C 1.198 175.751 174.600 -0.078 0.000 1.339 246 S CA 0.196 58.370 58.200 -0.043 0.000 1.039 246 S CB 1.135 64.334 63.200 -0.000 0.000 0.902 246 S HN 0.975 nan 8.310 nan 0.000 0.516 247 E N 1.600 121.763 120.200 -0.061 0.000 2.338 247 E HA -0.064 4.285 4.350 -0.000 0.000 0.197 247 E C 1.255 177.798 176.600 -0.095 0.000 1.007 247 E CA 0.822 57.170 56.400 -0.086 0.000 0.849 247 E CB -0.250 29.412 29.700 -0.063 0.000 0.774 247 E HN 0.715 nan 8.360 nan 0.000 0.506 248 G N 1.323 110.075 108.800 -0.080 0.000 3.233 248 G HA2 0.164 4.124 3.960 -0.000 0.000 0.234 248 G HA3 0.164 4.124 3.960 -0.000 0.000 0.234 248 G C 0.381 175.251 174.900 -0.050 0.000 1.137 248 G CA -0.376 44.677 45.100 -0.079 0.000 0.763 248 G HN 0.066 nan 8.290 nan 0.000 0.549 249 V N 1.235 121.106 119.914 -0.071 0.000 2.617 249 V HA 0.159 4.279 4.120 -0.000 0.000 0.304 249 V C 0.173 176.225 176.094 -0.070 0.000 1.040 249 V CA 0.468 62.731 62.300 -0.062 0.000 1.149 249 V CB 0.704 32.446 31.823 -0.135 0.000 0.914 249 V HN 0.205 nan 8.190 nan 0.000 0.487 250 K N 3.173 123.571 120.400 -0.003 0.000 2.422 250 K HA 0.582 4.902 4.320 -0.000 0.000 0.251 250 K C 0.566 177.214 176.600 0.080 0.000 0.933 250 K CA -0.350 55.943 56.287 0.011 0.000 0.798 250 K CB 2.571 35.084 32.500 0.021 0.000 1.238 250 K HN 0.696 nan 8.250 nan 0.000 0.428 251 G N 0.843 109.700 108.800 0.094 0.000 3.199 251 G HA2 0.020 3.979 3.960 -0.000 0.000 0.184 251 G HA3 0.020 3.979 3.960 -0.000 0.000 0.184 251 G C 0.816 175.770 174.900 0.090 0.000 1.974 251 G CA 0.955 46.152 45.100 0.162 0.000 0.885 251 G HN 0.660 nan 8.290 nan 0.000 0.575 252 D N -1.001 119.443 120.400 0.073 0.000 2.214 252 D HA 0.186 4.826 4.640 -0.000 0.000 0.217 252 D C 1.937 178.256 176.300 0.031 0.000 0.973 252 D CA 1.488 55.514 54.000 0.044 0.000 0.880 252 D CB -1.005 39.818 40.800 0.038 0.000 1.031 252 D HN 0.487 nan 8.370 nan 0.000 0.468 253 D N -0.491 119.926 120.400 0.028 0.000 2.352 253 D HA 0.463 5.103 4.640 -0.000 0.000 0.236 253 D C 1.289 177.597 176.300 0.015 0.000 1.148 253 D CA 0.695 54.705 54.000 0.018 0.000 0.844 253 D CB -0.987 39.821 40.800 0.013 0.000 0.933 253 D HN 1.181 nan 8.370 nan 0.000 0.507 254 G N 0.126 108.938 108.800 0.020 0.000 2.880 254 G HA2 0.093 4.053 3.960 -0.000 0.000 0.220 254 G HA3 0.093 4.053 3.960 -0.000 0.000 0.220 254 G C 0.233 175.132 174.900 -0.002 0.000 0.486 254 G CA 0.579 45.688 45.100 0.015 0.000 0.914 254 G HN 0.707 nan 8.290 nan 0.000 0.427 255 K N 0.440 120.827 120.400 -0.020 0.000 5.576 255 K HA 0.816 5.136 4.320 -0.000 0.000 0.749 255 K C 0.665 177.206 176.600 -0.097 0.000 0.866 255 K CA 1.347 57.605 56.287 -0.049 0.000 1.049 255 K CB -0.820 31.656 32.500 -0.040 0.000 2.037 255 K HN 2.344 nan 8.250 nan 0.000 1.025 273 G N -0.875 107.789 108.800 -0.226 0.000 2.561 273 G HA2 0.567 4.527 3.960 -0.000 0.000 0.310 273 G HA3 0.567 4.527 3.960 -0.000 0.000 0.310 273 G C 0.076 174.801 174.900 -0.293 0.000 1.292 273 G CA 0.454 45.421 45.100 -0.221 0.000 0.811 273 G HN 0.933 nan 8.290 nan 0.000 0.482 274 V N 0.602 120.345 119.914 -0.285 0.000 2.951 274 V HA 0.258 4.378 4.120 -0.000 0.000 0.255 274 V C 2.727 178.572 176.094 -0.415 0.000 1.088 274 V CA 2.703 64.807 62.300 -0.326 0.000 1.109 274 V CB -0.293 31.363 31.823 -0.278 0.000 0.724 274 V HN 1.056 nan 8.190 nan 0.000 0.471 275 A N 0.951 123.490 122.820 -0.468 0.000 1.858 275 A HA -0.036 4.283 4.320 -0.000 0.000 0.216 275 A C 0.413 177.458 177.584 -0.899 0.000 1.190 275 A CA 1.921 53.618 52.037 -0.566 0.000 0.617 275 A CB -1.909 16.821 19.000 -0.450 0.000 0.827 275 A HN 0.563 nan 8.150 nan 0.000 0.443 276 P HA -0.102 nan 4.420 nan 0.000 0.216 276 P C 1.591 178.517 177.300 -0.623 0.000 1.150 276 P CA 1.318 63.694 63.100 -1.206 0.000 0.837 276 P CB -0.114 31.015 31.700 -0.953 0.000 0.786 277 V N -0.456 119.162 119.914 -0.493 0.000 2.261 277 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 277 V C 2.450 178.348 176.094 -0.326 0.000 1.047 277 V CA 1.842 63.937 62.300 -0.342 0.000 1.015 277 V CB -1.335 30.299 31.823 -0.315 0.000 0.642 277 V HN -0.043 nan 8.190 nan 0.000 0.446 278 V N 0.389 120.074 119.914 -0.381 0.000 2.407 278 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 278 V C 2.717 178.688 176.094 -0.204 0.000 1.055 278 V CA 1.964 64.082 62.300 -0.303 0.000 1.049 278 V CB -1.214 30.391 31.823 -0.364 0.000 0.662 278 V HN 0.560 nan 8.190 nan 0.000 0.455 279 A N -0.285 122.299 122.820 -0.393 0.000 1.883 279 A HA -0.230 4.089 4.320 -0.000 0.000 0.217 279 A C 2.499 179.731 177.584 -0.587 0.000 1.186 279 A CA 2.328 53.991 52.037 -0.623 0.000 0.624 279 A CB -0.791 17.605 19.000 -1.006 0.000 0.822 279 A HN 0.511 nan 8.150 nan 0.000 0.444 280 S N -0.284 115.178 115.700 -0.397 0.000 2.359 280 S HA -0.225 4.245 4.470 -0.000 0.000 0.224 280 S C 1.996 176.588 174.600 -0.013 0.000 1.035 280 S CA 1.939 60.061 58.200 -0.130 0.000 1.018 280 S CB -0.470 62.678 63.200 -0.087 0.000 0.876 280 S HN 0.586 nan 8.310 nan 0.000 0.448 281 M N 0.604 120.204 119.600 0.001 0.000 2.202 281 M HA -0.105 4.375 4.480 -0.000 0.000 0.262 281 M C 2.028 178.406 176.300 0.130 0.000 1.063 281 M CA 1.085 56.450 55.300 0.108 0.000 1.097 281 M CB -0.562 32.165 32.600 0.211 0.000 1.382 281 M HN 0.167 nan 8.290 nan 0.000 0.413 282 V N 0.141 120.123 119.914 0.114 0.000 2.453 282 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 282 V C 2.293 178.466 176.094 0.131 0.000 1.048 282 V CA 1.671 64.032 62.300 0.103 0.000 1.049 282 V CB -0.582 31.305 31.823 0.107 0.000 0.672 282 V HN 0.452 nan 8.190 nan 0.000 0.457 283 K N 0.004 120.523 120.400 0.198 0.000 2.103 283 K HA -0.190 4.130 4.320 -0.000 0.000 0.204 283 K C 2.198 178.877 176.600 0.132 0.000 1.052 283 K CA 1.526 57.949 56.287 0.227 0.000 0.945 283 K CB -0.044 32.681 32.500 0.375 0.000 0.722 283 K HN 0.548 nan 8.250 nan 0.000 0.443 284 E N -0.377 119.890 120.200 0.112 0.000 2.001 284 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 284 E C 1.825 178.462 176.600 0.062 0.000 1.002 284 E CA 1.566 58.013 56.400 0.079 0.000 0.819 284 E CB -0.317 29.426 29.700 0.072 0.000 0.769 284 E HN 0.444 nan 8.360 nan 0.000 0.454 285 G N 0.059 108.896 108.800 0.061 0.000 2.598 285 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.215 285 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.215 285 G C 1.316 176.229 174.900 0.022 0.000 1.131 285 G CA 0.350 45.474 45.100 0.040 0.000 0.785 285 G HN 0.249 nan 8.290 nan 0.000 0.539 286 L N -1.280 119.961 121.223 0.031 0.000 3.128 286 L HA 0.292 4.632 4.340 -0.000 0.000 0.277 286 L C 1.791 178.683 176.870 0.036 0.000 1.171 286 L CA 0.269 55.120 54.840 0.018 0.000 1.008 286 L CB 0.520 42.577 42.059 -0.005 0.000 1.442 286 L HN 0.234 nan 8.230 nan 0.000 0.584 287 G N 1.874 110.708 108.800 0.058 0.000 2.203 287 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.263 287 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.263 287 G C 0.133 175.071 174.900 0.063 0.000 1.012 287 G CA 0.262 45.398 45.100 0.059 0.000 0.749 287 G HN 0.234 nan 8.290 nan 0.000 0.512 288 L N -0.042 121.233 121.223 0.088 0.000 2.292 288 L HA 0.361 4.701 4.340 -0.000 0.000 0.284 288 L C 1.083 178.028 176.870 0.124 0.000 1.065 288 L CA -0.777 54.120 54.840 0.095 0.000 0.806 288 L CB 1.261 43.379 42.059 0.098 0.000 1.175 288 L HN 0.170 nan 8.230 nan 0.000 0.431 289 K N 3.263 123.703 120.400 0.067 0.000 2.448 289 K HA 0.091 4.411 4.320 -0.000 0.000 0.278 289 K C -1.020 175.637 176.600 0.095 0.000 1.009 289 K CA 0.043 56.326 56.287 -0.007 0.000 0.995 289 K CB 0.448 32.938 32.500 -0.015 0.000 0.917 289 K HN 0.446 nan 8.250 nan 0.000 0.481 290 Y N 0.529 120.882 120.300 0.087 0.000 2.662 290 Y HA 0.599 5.149 4.550 -0.000 0.000 0.335 290 Y C -0.949 175.015 175.900 0.106 0.000 1.066 290 Y CA -1.188 56.998 58.100 0.144 0.000 1.116 290 Y CB 1.224 39.777 38.460 0.154 0.000 1.308 290 Y HN 0.494 nan 8.280 nan 0.000 0.502 291 H N 0.872 120.287 119.070 0.575 0.000 3.038 291 H HA 0.325 4.880 4.556 -0.000 0.000 0.362 291 H C -1.692 173.873 175.328 0.394 0.000 1.167 291 H CA -0.898 55.410 56.048 0.432 0.000 1.197 291 H CB 2.244 32.236 29.762 0.382 0.000 1.840 291 H HN 0.966 nan 8.280 nan 0.000 0.540 292 W N 2.151 123.630 121.300 0.300 0.000 3.083 292 W HA 0.686 5.346 4.660 0.000 0.000 0.333 292 W C -1.334 175.217 176.519 0.053 0.000 1.217 292 W CA -1.317 55.976 57.345 -0.087 0.000 1.170 292 W CB 1.336 30.717 29.460 -0.132 0.000 1.437 292 W HN 0.787 nan 8.180 nan 0.000 0.557 293 G N 0.099 109.085 108.800 0.310 0.000 2.694 293 G HA2 0.655 4.614 3.960 -0.000 0.000 0.290 293 G HA3 0.655 4.614 3.960 -0.000 0.000 0.290 293 G C -2.349 172.787 174.900 0.393 0.000 1.386 293 G CA -0.867 44.449 45.100 0.359 0.000 0.872 293 G HN 0.483 nan 8.290 nan 0.000 0.475 294 V N 1.117 121.233 119.914 0.338 0.000 2.462 294 V HA 0.487 4.607 4.120 -0.000 0.000 0.288 294 V C 0.982 177.198 176.094 0.204 0.000 1.020 294 V CA 0.097 62.541 62.300 0.240 0.000 0.857 294 V CB 0.831 32.791 31.823 0.229 0.000 1.013 294 V HN 1.159 nan 8.190 nan 0.000 0.431 295 A N 2.990 125.936 122.820 0.210 0.000 1.877 295 A HA -0.058 4.261 4.320 -0.000 0.000 0.216 295 A C 1.256 178.932 177.584 0.155 0.000 1.186 295 A CA 2.111 54.288 52.037 0.234 0.000 0.620 295 A CB -0.474 18.723 19.000 0.327 0.000 0.822 295 A HN 1.154 nan 8.150 nan 0.000 0.443 296 D N -3.628 116.841 120.400 0.115 0.000 3.452 296 D HA -0.309 4.331 4.640 -0.000 0.000 0.164 296 D C 0.791 177.176 176.300 0.141 0.000 1.074 296 D CA 1.853 55.894 54.000 0.068 0.000 1.069 296 D CB -1.277 39.516 40.800 -0.012 0.000 0.527 296 D HN 0.219 nan 8.370 nan 0.000 0.558 297 Y N -0.233 120.073 120.300 0.009 0.000 2.181 297 Y HA -0.150 4.400 4.550 -0.000 0.000 0.284 297 Y C 2.292 178.149 175.900 -0.072 0.000 1.179 297 Y CA 1.529 59.616 58.100 -0.022 0.000 1.179 297 Y CB -0.873 37.583 38.460 -0.006 0.000 0.973 297 Y HN 0.285 nan 8.280 nan 0.000 0.519 298 L N 0.076 121.364 121.223 0.107 0.000 2.089 298 L HA -0.300 4.040 4.340 -0.000 0.000 0.213 298 L C 2.489 179.088 176.870 -0.451 0.000 1.079 298 L CA 2.180 56.992 54.840 -0.047 0.000 0.758 298 L CB -0.873 41.237 42.059 0.085 0.000 0.891 298 L HN 0.367 nan 8.230 nan 0.000 0.433 299 Q N 1.529 121.050 119.800 -0.464 0.000 2.297 299 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 299 Q C 1.875 177.641 176.000 -0.390 0.000 0.962 299 Q CA 1.227 56.570 55.803 -0.767 0.000 0.879 299 Q CB -0.103 28.543 28.738 -0.153 0.000 0.947 299 Q HN 0.646 nan 8.270 nan 0.000 0.462 300 R N -0.824 119.557 120.500 -0.199 0.000 2.397 300 R HA 0.450 4.790 4.340 -0.000 0.000 0.241 300 R C 0.851 177.056 176.300 -0.159 0.000 0.914 300 R CA 0.518 56.541 56.100 -0.129 0.000 1.071 300 R CB 0.581 30.852 30.300 -0.048 0.000 1.116 300 R HN 0.148 nan 8.270 nan 0.000 0.524 301 A N 0.613 123.324 122.820 -0.182 0.000 2.585 301 A HA 0.491 4.810 4.320 -0.000 0.000 0.266 301 A C 0.898 178.415 177.584 -0.112 0.000 1.178 301 A CA -0.038 51.902 52.037 -0.161 0.000 0.966 301 A CB 0.619 19.527 19.000 -0.153 0.000 1.170 301 A HN 0.292 nan 8.150 nan 0.000 0.558 302 A N 0.539 123.263 122.820 -0.161 0.000 3.051 302 A HA 0.319 4.639 4.320 -0.000 0.000 0.257 302 A C 1.400 178.911 177.584 -0.122 0.000 1.785 302 A CA 0.041 52.002 52.037 -0.126 0.000 1.420 302 A CB -0.714 18.118 19.000 -0.281 0.000 1.063 302 A HN 0.326 nan 8.150 nan 0.000 0.630 303 R N 0.722 121.218 120.500 -0.007 0.000 2.237 303 R HA -0.157 4.182 4.340 -0.000 0.000 0.219 303 R C 1.587 178.001 176.300 0.189 0.000 1.080 303 R CA 2.101 58.227 56.100 0.044 0.000 0.995 303 R CB -0.830 29.457 30.300 -0.022 0.000 0.875 303 R HN 0.913 nan 8.270 nan 0.000 0.462 304 H N -2.637 116.605 119.070 0.287 0.000 2.521 304 H HA 0.025 4.581 4.556 -0.000 0.000 0.286 304 H C 0.502 176.040 175.328 0.349 0.000 1.034 304 H CA 1.204 57.455 56.048 0.337 0.000 1.278 304 H CB 0.034 29.979 29.762 0.306 0.000 1.386 304 H HN 0.221 nan 8.280 nan 0.000 0.567 305 I N 0.646 121.092 120.570 -0.207 0.000 2.913 305 I HA 0.502 4.671 4.170 -0.000 0.000 0.334 305 I C -0.100 175.971 176.117 -0.077 0.000 1.449 305 I CA -0.757 60.505 61.300 -0.063 0.000 0.867 305 I CB -0.259 37.677 38.000 -0.107 0.000 1.918 305 I HN 0.436 nan 8.210 nan 0.000 0.556 306 A N 0.760 123.544 122.820 -0.061 0.000 2.313 306 A HA 0.663 4.983 4.320 -0.000 0.000 0.261 306 A C 0.326 177.847 177.584 -0.105 0.000 1.090 306 A CA -0.046 51.947 52.037 -0.074 0.000 0.807 306 A CB 0.361 19.333 19.000 -0.047 0.000 1.055 306 A HN 0.504 nan 8.150 nan 0.000 0.492 307 S N -0.242 115.394 115.700 -0.107 0.000 2.499 307 S HA 0.145 4.615 4.470 -0.000 0.000 0.275 307 S C 1.097 175.638 174.600 -0.099 0.000 1.257 307 S CA -0.268 57.860 58.200 -0.120 0.000 1.050 307 S CB 0.546 63.661 63.200 -0.141 0.000 0.937 307 S HN 0.742 nan 8.310 nan 0.000 0.490 308 K N 3.337 123.678 120.400 -0.099 0.000 2.063 308 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 308 K C 1.681 178.266 176.600 -0.025 0.000 1.048 308 K CA 2.007 58.256 56.287 -0.064 0.000 0.928 308 K CB -0.527 31.933 32.500 -0.066 0.000 0.713 308 K HN 0.745 nan 8.250 nan 0.000 0.442 309 T N 0.955 115.492 114.554 -0.028 0.000 2.708 309 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 309 T C 1.380 176.029 174.700 -0.086 0.000 1.037 309 T CA 1.774 63.871 62.100 -0.006 0.000 1.146 309 T CB -0.438 68.418 68.868 -0.021 0.000 0.865 309 T HN 0.410 nan 8.240 nan 0.000 0.435 310 D N 0.784 121.117 120.400 -0.112 0.000 2.117 310 D HA -0.090 4.550 4.640 -0.000 0.000 0.197 310 D C 2.081 178.333 176.300 -0.080 0.000 0.987 310 D CA 0.734 54.659 54.000 -0.124 0.000 0.829 310 D CB -0.368 40.360 40.800 -0.119 0.000 0.961 310 D HN 0.187 nan 8.370 nan 0.000 0.460 311 V N 0.585 120.472 119.914 -0.045 0.000 2.343 311 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 311 V C 2.299 178.415 176.094 0.037 0.000 1.051 311 V CA 1.981 64.277 62.300 -0.007 0.000 1.036 311 V CB -0.543 31.278 31.823 -0.003 0.000 0.654 311 V HN 0.274 nan 8.190 nan 0.000 0.451 312 E N -0.260 119.970 120.200 0.050 0.000 2.106 312 E HA -0.238 4.111 4.350 -0.000 0.000 0.192 312 E C 2.315 179.021 176.600 0.178 0.000 0.984 312 E CA 1.169 57.657 56.400 0.147 0.000 0.806 312 E CB -0.146 29.689 29.700 0.225 0.000 0.750 312 E HN 0.683 nan 8.360 nan 0.000 0.458 313 Q N 0.275 120.043 119.800 -0.052 0.000 2.123 313 Q HA -0.056 4.283 4.340 -0.000 0.000 0.199 313 Q C 2.228 178.188 176.000 -0.066 0.000 0.966 313 Q CA 1.052 56.706 55.803 -0.249 0.000 0.845 313 Q CB -0.071 28.311 28.738 -0.592 0.000 0.907 313 Q HN 0.216 nan 8.270 nan 0.000 0.439 314 A N 0.352 123.153 122.820 -0.031 0.000 1.902 314 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 314 A C 1.884 179.478 177.584 0.015 0.000 1.181 314 A CA 1.305 53.333 52.037 -0.015 0.000 0.623 314 A CB -0.791 18.204 19.000 -0.009 0.000 0.818 314 A HN 0.497 nan 8.150 nan 0.000 0.443 315 Y N 0.405 120.680 120.300 -0.043 0.000 2.242 315 Y HA 0.011 4.561 4.550 -0.000 0.000 0.291 315 Y C 2.607 178.483 175.900 -0.040 0.000 1.137 315 Y CA 1.054 59.125 58.100 -0.049 0.000 1.181 315 Y CB -0.344 38.099 38.460 -0.028 0.000 0.989 315 Y HN 0.307 nan 8.280 nan 0.000 0.527 316 A N 0.145 123.055 122.820 0.150 0.000 1.933 316 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 316 A C 2.140 179.688 177.584 -0.059 0.000 1.175 316 A CA 1.839 53.940 52.037 0.106 0.000 0.628 316 A CB -0.611 18.607 19.000 0.364 0.000 0.814 316 A HN 0.469 nan 8.150 nan 0.000 0.444 317 M N -0.526 119.038 119.600 -0.061 0.000 2.159 317 M HA -0.091 4.389 4.480 -0.000 0.000 0.263 317 M C 2.300 178.474 176.300 -0.211 0.000 1.063 317 M CA 1.506 56.743 55.300 -0.106 0.000 1.110 317 M CB -1.827 30.733 32.600 -0.067 0.000 1.374 317 M HN 0.474 nan 8.290 nan 0.000 0.411 318 G N -0.611 108.024 108.800 -0.276 0.000 2.402 318 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 318 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 318 G C 1.477 176.088 174.900 -0.483 0.000 1.162 318 G CA 0.714 45.584 45.100 -0.383 0.000 0.777 318 G HN 0.549 nan 8.290 nan 0.000 0.539 319 Q N 0.106 119.597 119.800 -0.515 0.000 2.084 319 Q HA 0.005 4.345 4.340 -0.000 0.000 0.202 319 Q C 2.761 178.525 176.000 -0.394 0.000 0.978 319 Q CA 1.494 57.021 55.803 -0.461 0.000 0.844 319 Q CB -0.285 28.211 28.738 -0.404 0.000 0.898 319 Q HN 0.403 nan 8.270 nan 0.000 0.426 320 A N 0.611 123.186 122.820 -0.409 0.000 1.930 320 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 320 A C 2.266 179.347 177.584 -0.838 0.000 1.175 320 A CA 1.445 53.100 52.037 -0.637 0.000 0.627 320 A CB -0.872 17.765 19.000 -0.604 0.000 0.815 320 A HN 0.547 nan 8.150 nan 0.000 0.443 321 A N -0.456 122.075 122.820 -0.482 0.000 1.908 321 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 321 A C 2.224 179.794 177.584 -0.022 0.000 1.181 321 A CA 1.933 53.869 52.037 -0.169 0.000 0.627 321 A CB -0.911 18.048 19.000 -0.068 0.000 0.818 321 A HN 0.396 nan 8.150 nan 0.000 0.445 322 V N -0.234 119.497 119.914 -0.304 0.000 2.358 322 V HA -0.236 3.883 4.120 -0.000 0.000 0.246 322 V C 2.378 178.431 176.094 -0.068 0.000 1.047 322 V CA 2.183 64.347 62.300 -0.226 0.000 1.035 322 V CB -0.794 30.779 31.823 -0.417 0.000 0.658 322 V HN 0.633 nan 8.190 nan 0.000 0.452 323 E N -0.417 119.699 120.200 -0.140 0.000 2.110 323 E HA -0.192 4.157 4.350 -0.000 0.000 0.193 323 E C 2.128 178.858 176.600 0.217 0.000 0.988 323 E CA 1.335 57.720 56.400 -0.024 0.000 0.804 323 E CB -0.128 29.518 29.700 -0.090 0.000 0.745 323 E HN 0.537 nan 8.360 nan 0.000 0.458 324 F N 0.532 120.562 119.950 0.134 0.000 2.146 324 F HA -0.054 4.473 4.527 -0.001 0.000 0.298 324 F C 2.378 178.318 175.800 0.234 0.000 1.096 324 F CA 0.818 58.971 58.000 0.254 0.000 1.275 324 F CB -1.274 37.865 39.000 0.233 0.000 1.008 324 F HN 0.003 nan 8.300 nan 0.000 0.480 325 A N 0.054 123.116 122.820 0.404 0.000 1.877 325 A HA -0.133 4.186 4.320 -0.000 0.000 0.216 325 A C 2.418 180.109 177.584 0.178 0.000 1.186 325 A CA 1.998 54.203 52.037 0.280 0.000 0.620 325 A CB -1.234 17.899 19.000 0.222 0.000 0.822 325 A HN 0.168 nan 8.150 nan 0.000 0.443 326 V N -0.493 119.467 119.914 0.075 0.000 2.759 326 V HA -0.201 3.919 4.120 -0.000 0.000 0.256 326 V C 2.437 178.573 176.094 0.070 0.000 1.080 326 V CA 2.058 64.386 62.300 0.045 0.000 1.101 326 V CB -0.639 31.180 31.823 -0.008 0.000 0.698 326 V HN 0.597 nan 8.190 nan 0.000 0.477 327 Q N -0.076 119.777 119.800 0.089 0.000 2.444 327 Q HA 0.188 4.528 4.340 -0.000 0.000 0.206 327 Q C 1.633 177.500 176.000 -0.222 0.000 0.948 327 Q CA 0.834 56.636 55.803 -0.001 0.000 0.946 327 Q CB 0.206 29.031 28.738 0.146 0.000 1.027 327 Q HN 0.670 nan 8.270 nan 0.000 0.513 328 G N -0.428 108.300 108.800 -0.119 0.000 2.141 328 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.242 328 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.242 328 G C -0.220 174.542 174.900 -0.230 0.000 0.982 328 G CA -0.045 44.967 45.100 -0.148 0.000 0.662 328 G HN 0.378 nan 8.290 nan 0.000 0.527 329 H N 0.015 119.145 119.070 0.099 0.000 2.547 329 H HA 0.610 5.166 4.556 -0.000 0.000 0.362 329 H C 0.381 175.762 175.328 0.088 0.000 1.181 329 H CA 0.484 56.568 56.048 0.060 0.000 1.376 329 H CB 1.603 31.368 29.762 0.006 0.000 1.488 329 H HN 0.417 nan 8.280 nan 0.000 0.583 330 N N -0.994 117.825 118.700 0.199 0.000 2.405 330 N HA 0.096 4.836 4.740 -0.000 0.000 0.274 330 N C -0.789 174.795 175.510 0.124 0.000 1.170 330 N CA -0.062 53.072 53.050 0.141 0.000 0.848 330 N CB 1.469 40.005 38.487 0.083 0.000 1.629 330 N HN 0.532 nan 8.380 nan 0.000 0.481 331 S N 0.161 115.940 115.700 0.132 0.000 3.706 331 S HA -0.119 4.351 4.470 -0.000 0.000 0.363 331 S C -0.470 174.199 174.600 0.115 0.000 0.999 331 S CA 0.849 59.121 58.200 0.119 0.000 1.143 331 S CB -1.863 61.382 63.200 0.075 0.000 0.902 331 S HN 1.185 nan 8.310 nan 0.000 0.476 332 V N -0.838 119.171 119.914 0.157 0.000 3.141 332 V HA 0.911 5.031 4.120 -0.000 0.000 0.312 332 V C -0.211 176.028 176.094 0.242 0.000 1.157 332 V CA -0.998 61.384 62.300 0.136 0.000 1.041 332 V CB 2.200 34.043 31.823 0.035 0.000 1.071 332 V HN 0.509 nan 8.190 nan 0.000 0.441 333 M N 3.278 123.018 119.600 0.233 0.000 2.267 333 M HA 0.595 5.075 4.480 -0.000 0.000 0.289 333 M C -3.043 173.446 176.300 0.315 0.000 1.043 333 M CA -1.885 53.597 55.300 0.304 0.000 0.928 333 M CB 2.928 35.713 32.600 0.308 0.000 1.613 333 M HN 0.643 nan 8.290 nan 0.000 0.450 334 P HA 0.253 nan 4.420 nan 0.000 0.272 334 P C -1.031 176.400 177.300 0.218 0.000 1.223 334 P CA 0.062 63.397 63.100 0.392 0.000 0.784 334 P CB 0.964 32.748 31.700 0.139 0.000 0.923 335 T N -1.087 113.590 114.554 0.206 0.000 2.864 335 T HA 0.680 5.030 4.350 -0.000 0.000 0.289 335 T C -0.214 174.580 174.700 0.156 0.000 1.082 335 T CA -0.865 61.322 62.100 0.145 0.000 1.009 335 T CB 0.904 69.849 68.868 0.127 0.000 1.234 335 T HN 0.205 nan 8.240 nan 0.000 0.526 336 I N 1.203 121.849 120.570 0.127 0.000 2.362 336 I HA 0.372 4.542 4.170 -0.000 0.000 0.289 336 I C -0.172 176.055 176.117 0.184 0.000 0.994 336 I CA -0.648 60.752 61.300 0.167 0.000 1.158 336 I CB 1.587 39.599 38.000 0.019 0.000 1.315 336 I HN 0.660 nan 8.210 nan 0.000 0.451 337 E N 6.247 126.588 120.200 0.235 0.000 2.129 337 E HA 0.309 4.658 4.350 -0.000 0.000 0.268 337 E C -0.538 176.180 176.600 0.198 0.000 0.900 337 E CA -0.852 55.657 56.400 0.182 0.000 0.755 337 E CB 1.972 31.753 29.700 0.136 0.000 1.117 337 E HN 0.393 nan 8.360 nan 0.000 0.410 338 R N 4.365 124.984 120.500 0.198 0.000 2.351 338 R HA 0.072 4.412 4.340 -0.000 0.000 0.318 338 R C 0.483 176.855 176.300 0.121 0.000 1.055 338 R CA -0.075 56.139 56.100 0.191 0.000 0.968 338 R CB 0.310 30.786 30.300 0.293 0.000 0.974 338 R HN 0.548 nan 8.270 nan 0.000 0.439 339 I N 1.480 122.082 120.570 0.055 0.000 3.645 339 I HA 0.090 4.260 4.170 -0.000 0.000 0.300 339 I C 0.784 176.923 176.117 0.036 0.000 1.260 339 I CA 0.623 61.943 61.300 0.033 0.000 1.365 339 I CB -0.546 37.447 38.000 -0.012 0.000 1.077 339 I HN 0.550 nan 8.210 nan 0.000 0.439 340 S N -0.472 115.254 115.700 0.043 0.000 2.661 340 S HA 0.849 5.319 4.470 -0.000 0.000 0.268 340 S C -1.600 173.082 174.600 0.136 0.000 1.162 340 S CA 0.197 58.438 58.200 0.068 0.000 0.817 340 S CB 1.696 64.915 63.200 0.030 0.000 1.141 340 S HN 0.280 nan 8.310 nan 0.000 0.477 344 Y N 1.994 122.336 120.300 0.070 0.000 2.632 344 Y HA 0.336 4.886 4.550 -0.000 0.000 0.329 344 Y C -0.062 175.921 175.900 0.139 0.000 1.174 344 Y CA 1.057 59.220 58.100 0.104 0.000 1.469 344 Y CB 0.227 38.746 38.460 0.098 0.000 1.242 344 Y HN 0.072 nan 8.280 nan 0.000 0.540 345 Q N 7.360 126.940 119.800 -0.367 0.000 2.315 345 Q HA 0.355 4.694 4.340 -0.000 0.000 0.273 345 Q C -1.374 174.417 176.000 -0.349 0.000 1.053 345 Q CA -0.823 54.776 55.803 -0.340 0.000 0.817 345 Q CB 2.552 31.189 28.738 -0.168 0.000 1.326 345 Q HN 0.839 nan 8.270 nan 0.000 0.423 346 W N 1.371 122.409 121.300 -0.436 0.000 3.032 346 W HA 0.751 5.411 4.660 -0.000 0.000 0.341 346 W C -1.413 175.031 176.519 -0.126 0.000 1.202 346 W CA -0.888 56.294 57.345 -0.271 0.000 1.132 346 W CB 1.094 30.391 29.460 -0.272 0.000 1.465 346 W HN 0.665 nan 8.180 nan 0.000 0.576 347 K N -0.293 120.172 120.400 0.108 0.000 2.522 347 K HA 0.671 4.991 4.320 -0.000 0.000 0.275 347 K C -1.678 175.051 176.600 0.215 0.000 1.006 347 K CA -0.908 55.364 56.287 -0.025 0.000 0.890 347 K CB 1.939 34.409 32.500 -0.050 0.000 1.475 347 K HN 0.217 nan 8.250 nan 0.000 0.441 348 V N 1.040 121.044 119.914 0.151 0.000 2.546 348 V HA 0.506 4.626 4.120 -0.000 0.000 0.284 348 V C 0.526 176.738 176.094 0.197 0.000 1.050 348 V CA 0.186 62.612 62.300 0.210 0.000 0.981 348 V CB 0.950 32.865 31.823 0.153 0.000 0.990 348 V HN 0.898 nan 8.190 nan 0.000 0.474 349 G N 3.345 112.276 108.800 0.218 0.000 2.788 349 G HA2 0.721 4.681 3.960 -0.000 0.000 0.293 349 G HA3 0.721 4.681 3.960 -0.000 0.000 0.293 349 G C -1.174 173.853 174.900 0.212 0.000 1.305 349 G CA -0.846 44.360 45.100 0.177 0.000 1.005 349 G HN 0.619 nan 8.290 nan 0.000 0.496 350 M N 0.916 120.553 119.600 0.061 0.000 2.142 350 M HA 0.677 5.157 4.480 -0.000 0.000 0.299 350 M C -0.520 175.753 176.300 -0.046 0.000 0.960 350 M CA -0.551 54.710 55.300 -0.065 0.000 0.920 350 M CB 1.588 33.919 32.600 -0.449 0.000 1.541 350 M HN 0.702 nan 8.290 nan 0.000 0.429 351 A N 4.084 126.917 122.820 0.020 0.000 2.330 351 A HA 0.679 4.998 4.320 -0.000 0.000 0.329 351 A C -1.106 176.487 177.584 0.014 0.000 1.135 351 A CA -0.691 51.358 52.037 0.019 0.000 0.817 351 A CB 1.298 20.330 19.000 0.055 0.000 1.269 351 A HN 0.812 nan 8.150 nan 0.000 0.469 352 Q N 0.981 120.785 119.800 0.006 0.000 2.288 352 Q HA 0.303 4.643 4.340 -0.000 0.000 0.258 352 Q C 0.533 176.551 176.000 0.030 0.000 0.957 352 Q CA -0.283 55.526 55.803 0.011 0.000 0.919 352 Q CB 1.317 30.055 28.738 -0.000 0.000 1.185 352 Q HN 0.715 nan 8.270 nan 0.000 0.408 353 L N 1.487 122.738 121.223 0.046 0.000 2.127 353 L HA -0.241 4.098 4.340 -0.000 0.000 0.211 353 L C 2.232 179.111 176.870 0.015 0.000 1.089 353 L CA 1.481 56.343 54.840 0.038 0.000 0.757 353 L CB -0.357 41.736 42.059 0.056 0.000 0.899 353 L HN 0.754 nan 8.230 nan 0.000 0.434 354 S N -1.102 114.607 115.700 0.016 0.000 2.442 354 S HA -0.217 4.252 4.470 -0.000 0.000 0.236 354 S C 1.615 176.217 174.600 0.003 0.000 1.007 354 S CA 0.821 59.026 58.200 0.007 0.000 0.965 354 S CB -0.215 62.988 63.200 0.006 0.000 0.773 354 S HN 0.566 nan 8.310 nan 0.000 0.504 355 Q N -0.071 119.732 119.800 0.006 0.000 2.319 355 Q HA 0.287 4.626 4.340 -0.000 0.000 0.202 355 Q C 1.367 177.370 176.000 0.005 0.000 0.896 355 Q CA 0.198 56.003 55.803 0.004 0.000 0.942 355 Q CB 0.409 29.150 28.738 0.005 0.000 1.083 355 Q HN 0.496 nan 8.270 nan 0.000 0.510 356 V N 0.131 120.048 119.914 0.004 0.000 3.048 356 V HA 0.167 4.287 4.120 -0.000 0.000 0.241 356 V C 0.901 176.986 176.094 -0.015 0.000 1.129 356 V CA 0.396 62.697 62.300 0.001 0.000 1.128 356 V CB 0.193 32.020 31.823 0.007 0.000 0.849 356 V HN 0.206 nan 8.190 nan 0.000 0.475 357 A N 1.861 124.668 122.820 -0.021 0.000 2.561 357 A HA 0.098 4.418 4.320 -0.000 0.000 0.251 357 A C 1.058 178.638 177.584 -0.007 0.000 1.062 357 A CA 0.635 52.660 52.037 -0.020 0.000 0.761 357 A CB -0.750 18.244 19.000 -0.010 0.000 0.986 357 A HN 0.654 nan 8.150 nan 0.000 0.510 358 N N 0.584 119.283 118.700 -0.002 0.000 2.696 358 N HA -0.151 4.589 4.740 -0.000 0.000 0.256 358 N C -0.980 174.529 175.510 -0.002 0.000 1.031 358 N CA 1.154 54.205 53.050 0.002 0.000 0.730 358 N CB -0.656 37.832 38.487 0.002 0.000 0.894 358 N HN 0.583 nan 8.380 nan 0.000 0.544 359 V N 1.173 121.088 119.914 0.001 0.000 2.711 359 V HA 0.343 4.463 4.120 -0.000 0.000 0.304 359 V C -0.283 175.817 176.094 0.010 0.000 1.097 359 V CA -0.763 61.537 62.300 -0.000 0.000 0.906 359 V CB 2.111 33.933 31.823 -0.002 0.000 1.015 359 V HN 0.178 nan 8.190 nan 0.000 0.427 360 E N 2.716 122.923 120.200 0.011 0.000 2.183 360 E HA 0.413 4.762 4.350 -0.000 0.000 0.271 360 E C -0.704 175.923 176.600 0.046 0.000 0.919 360 E CA -0.786 55.636 56.400 0.036 0.000 0.781 360 E CB 2.476 32.200 29.700 0.040 0.000 1.140 360 E HN 0.487 nan 8.360 nan 0.000 0.402 361 K N 4.820 125.264 120.400 0.073 0.000 2.206 361 K HA 0.160 4.480 4.320 -0.000 0.000 0.268 361 K C -0.596 176.178 176.600 0.290 0.000 1.111 361 K CA -0.555 55.796 56.287 0.107 0.000 0.955 361 K CB 0.145 32.659 32.500 0.023 0.000 1.406 361 K HN 0.357 nan 8.250 nan 0.000 0.427 362 M N 2.407 122.101 119.600 0.158 0.000 2.114 362 M HA 0.318 4.798 4.480 -0.000 0.000 0.280 362 M C 0.167 176.397 176.300 -0.117 0.000 1.209 362 M CA -0.687 54.652 55.300 0.065 0.000 1.044 362 M CB -0.193 32.382 32.600 -0.042 0.000 1.404 362 M HN 0.405 nan 8.290 nan 0.000 0.499 363 M N 1.865 121.152 119.600 -0.523 0.000 2.219 363 M HA 0.347 4.827 4.480 -0.000 0.000 0.353 363 M C -2.306 173.654 176.300 -0.567 0.000 1.304 363 M CA -1.253 53.496 55.300 -0.917 0.000 1.115 363 M CB 0.383 32.419 32.600 -0.939 0.000 1.664 363 M HN 0.385 nan 8.290 nan 0.000 0.459 364 P HA 0.084 nan 4.420 nan 0.000 0.271 364 P C -0.305 176.795 177.300 -0.333 0.000 1.218 364 P CA -0.064 62.738 63.100 -0.497 0.000 0.780 364 P CB 0.554 31.769 31.700 -0.809 0.000 0.901 365 E N 1.681 121.750 120.200 -0.218 0.000 2.118 365 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 365 E C 1.230 177.781 176.600 -0.081 0.000 0.992 365 E CA 1.195 57.505 56.400 -0.151 0.000 0.804 365 E CB -0.243 29.391 29.700 -0.109 0.000 0.741 365 E HN 0.533 nan 8.360 nan 0.000 0.458 366 N N 0.118 118.805 118.700 -0.021 0.000 2.521 366 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 366 N C 0.740 176.400 175.510 0.250 0.000 1.146 366 N CA 0.510 53.612 53.050 0.088 0.000 0.893 366 N CB -0.118 38.433 38.487 0.107 0.000 0.975 366 N HN 0.058 nan 8.380 nan 0.000 0.451 367 F N 0.617 120.480 119.950 -0.144 0.000 2.749 367 F HA 0.451 4.978 4.527 -0.000 0.000 0.300 367 F C 0.774 176.467 175.800 -0.179 0.000 1.103 367 F CA -0.898 57.016 58.000 -0.143 0.000 1.342 367 F CB 0.239 39.108 39.000 -0.219 0.000 1.098 367 F HN -0.071 nan 8.300 nan 0.000 0.586 368 I N -0.008 120.531 120.570 -0.051 0.000 2.562 368 I HA 0.212 4.382 4.170 -0.000 0.000 0.301 368 I C 0.548 176.648 176.117 -0.029 0.000 1.003 368 I CA -0.883 60.336 61.300 -0.135 0.000 1.127 368 I CB 1.755 39.550 38.000 -0.343 0.000 1.304 368 I HN -0.104 nan 8.210 nan 0.000 0.446 369 T N 0.466 115.040 114.554 0.032 0.000 2.766 369 T HA 0.053 4.402 4.350 -0.000 0.000 0.295 369 T C 1.265 175.973 174.700 0.014 0.000 1.024 369 T CA -0.550 61.578 62.100 0.047 0.000 1.018 369 T CB 0.905 69.832 68.868 0.098 0.000 1.002 369 T HN 0.717 nan 8.240 nan 0.000 0.532 370 E N 1.884 122.097 120.200 0.021 0.000 2.070 370 E HA -0.268 4.082 4.350 -0.000 0.000 0.197 370 E C 1.262 177.853 176.600 -0.016 0.000 1.004 370 E CA 2.197 58.599 56.400 0.004 0.000 0.805 370 E CB -1.121 28.591 29.700 0.020 0.000 0.744 370 E HN 0.898 nan 8.360 nan 0.000 0.451 371 D N -0.066 120.345 120.400 0.019 0.000 2.363 371 D HA 0.088 4.727 4.640 -0.000 0.000 0.226 371 D C 1.302 177.435 176.300 -0.279 0.000 1.020 371 D CA 0.931 54.928 54.000 -0.006 0.000 0.892 371 D CB -0.374 40.547 40.800 0.203 0.000 0.900 371 D HN 0.441 nan 8.370 nan 0.000 0.531 372 G N -0.402 108.285 108.800 -0.188 0.000 2.179 372 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.257 372 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.257 372 G C 0.218 174.968 174.900 -0.250 0.000 1.010 372 G CA 0.459 45.413 45.100 -0.244 0.000 0.736 372 G HN 0.364 nan 8.290 nan 0.000 0.513 373 F N 0.365 120.453 119.950 0.229 0.000 2.688 373 F HA 0.528 5.055 4.527 -0.001 0.000 0.310 373 F C 1.411 177.337 175.800 0.209 0.000 1.098 373 F CA -0.133 57.993 58.000 0.209 0.000 1.228 373 F CB 0.964 40.056 39.000 0.154 0.000 1.042 373 F HN 0.444 nan 8.300 nan 0.000 0.557 374 G N 0.245 109.296 108.800 0.418 0.000 2.721 374 G HA2 0.615 4.575 3.960 -0.000 0.000 0.296 374 G HA3 0.615 4.575 3.960 -0.000 0.000 0.296 374 G C -1.435 173.668 174.900 0.339 0.000 1.383 374 G CA -0.789 44.514 45.100 0.338 0.000 0.788 374 G HN 0.063 nan 8.290 nan 0.000 0.500 375 I N -1.081 119.638 120.570 0.248 0.000 2.525 375 I HA 0.763 4.933 4.170 -0.000 0.000 0.301 375 I C 0.568 176.732 176.117 0.077 0.000 0.992 375 I CA -0.771 60.626 61.300 0.161 0.000 1.162 375 I CB 2.096 40.197 38.000 0.168 0.000 1.332 375 I HN 0.616 nan 8.210 nan 0.000 0.458 376 T N -0.454 114.108 114.554 0.014 0.000 2.824 376 T HA 0.233 4.583 4.350 -0.000 0.000 0.277 376 T C 0.632 175.306 174.700 -0.044 0.000 0.975 376 T CA -0.440 61.657 62.100 -0.004 0.000 0.966 376 T CB 1.126 69.991 68.868 -0.004 0.000 1.054 376 T HN 0.640 nan 8.240 nan 0.000 0.533 377 D N -0.001 120.384 120.400 -0.025 0.000 2.219 377 D HA -0.030 4.610 4.640 -0.000 0.000 0.205 377 D C 2.073 178.326 176.300 -0.078 0.000 0.970 377 D CA 0.708 54.691 54.000 -0.029 0.000 0.851 377 D CB -0.150 40.651 40.800 0.001 0.000 0.943 377 D HN 0.427 nan 8.370 nan 0.000 0.488 378 L N 0.251 121.401 121.223 -0.121 0.000 2.056 378 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 378 L C 2.774 179.318 176.870 -0.543 0.000 1.078 378 L CA 0.650 55.372 54.840 -0.198 0.000 0.749 378 L CB -0.346 41.661 42.059 -0.086 0.000 0.901 378 L HN 0.179 nan 8.230 nan 0.000 0.433 379 C N 0.534 119.393 119.300 -0.734 0.000 2.432 379 C HA -0.155 4.305 4.460 -0.000 0.000 0.277 379 C C 3.027 177.884 174.990 -0.222 0.000 1.249 379 C CA 0.835 59.355 59.018 -0.831 0.000 1.725 379 C CB -0.718 26.780 27.740 -0.403 0.000 2.028 379 C HN 0.420 nan 8.230 nan 0.000 0.477 380 R N 0.335 120.769 120.500 -0.111 0.000 2.105 380 R HA -0.122 4.217 4.340 -0.000 0.000 0.239 380 R C 2.211 178.498 176.300 -0.023 0.000 1.135 380 R CA 1.567 57.653 56.100 -0.024 0.000 0.967 380 R CB -0.406 29.889 30.300 -0.009 0.000 0.861 380 R HN 0.624 nan 8.270 nan 0.000 0.442 381 E N -0.023 120.158 120.200 -0.032 0.000 2.110 381 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 381 E C 1.731 178.358 176.600 0.046 0.000 0.988 381 E CA 1.198 57.605 56.400 0.011 0.000 0.804 381 E CB -0.242 29.477 29.700 0.032 0.000 0.745 381 E HN 0.403 nan 8.360 nan 0.000 0.458 382 Y N 1.144 121.413 120.300 -0.051 0.000 2.153 382 Y HA -0.098 4.452 4.550 -0.000 0.000 0.289 382 Y C 2.199 178.130 175.900 0.051 0.000 1.127 382 Y CA 1.272 59.405 58.100 0.055 0.000 1.131 382 Y CB -0.417 38.151 38.460 0.180 0.000 0.995 382 Y HN -0.101 nan 8.280 nan 0.000 0.505 383 L N -0.131 121.051 121.223 -0.069 0.000 2.027 383 L HA -0.141 4.198 4.340 -0.000 0.000 0.206 383 L C 2.837 179.602 176.870 -0.175 0.000 1.074 383 L CA 1.052 55.832 54.840 -0.101 0.000 0.745 383 L CB -1.180 40.983 42.059 0.172 0.000 0.898 383 L HN 0.336 nan 8.230 nan 0.000 0.433 384 A N 0.871 123.618 122.820 -0.121 0.000 1.896 384 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 384 A C -0.002 177.458 177.584 -0.207 0.000 1.206 384 A CA 2.345 54.306 52.037 -0.126 0.000 0.647 384 A CB -2.036 16.919 19.000 -0.075 0.000 0.828 384 A HN 0.315 nan 8.150 nan 0.000 0.455 385 P HA -0.082 nan 4.420 nan 0.000 0.220 385 P C 1.236 178.205 177.300 -0.551 0.000 1.148 385 P CA 0.741 63.539 63.100 -0.503 0.000 0.803 385 P CB -0.147 30.992 31.700 -0.934 0.000 0.782 386 L N -0.835 120.084 121.223 -0.506 0.000 2.217 386 L HA -0.038 4.302 4.340 -0.000 0.000 0.211 386 L C 2.074 178.781 176.870 -0.271 0.000 1.107 386 L CA 1.126 55.733 54.840 -0.389 0.000 0.783 386 L CB -0.809 41.048 42.059 -0.337 0.000 0.919 386 L HN 0.057 nan 8.230 nan 0.000 0.442 387 I N -3.329 117.101 120.570 -0.233 0.000 3.928 387 I HA 0.196 4.366 4.170 -0.000 0.000 0.335 387 I C 0.691 176.726 176.117 -0.136 0.000 1.325 387 I CA -0.383 60.808 61.300 -0.182 0.000 1.107 387 I CB -0.007 37.896 38.000 -0.162 0.000 1.014 387 I HN -0.067 nan 8.210 nan 0.000 0.400 388 E N 2.699 122.822 120.200 -0.128 0.000 2.384 388 E HA 0.465 4.814 4.350 -0.000 0.000 0.266 388 E C 0.517 177.079 176.600 -0.065 0.000 1.012 388 E CA 1.237 57.589 56.400 -0.079 0.000 0.901 388 E CB 0.395 30.065 29.700 -0.051 0.000 0.967 388 E HN 0.597 nan 8.360 nan 0.000 0.435 389 G N 3.186 111.948 108.800 -0.064 0.000 2.722 389 G HA2 -0.121 3.838 3.960 -0.000 0.000 0.686 389 G HA3 -0.121 3.838 3.960 -0.000 0.000 0.686 389 G C -1.083 173.731 174.900 -0.144 0.000 1.282 389 G CA -0.433 44.620 45.100 -0.079 0.000 0.817 389 G HN 0.493 nan 8.290 nan 0.000 0.605 390 E N 0.312 120.383 120.200 -0.214 0.000 2.199 390 E HA 0.592 4.942 4.350 -0.000 0.000 0.269 390 E C -0.650 175.685 176.600 -0.442 0.000 0.899 390 E CA -0.682 55.459 56.400 -0.431 0.000 0.772 390 E CB 2.098 31.394 29.700 -0.673 0.000 1.155 390 E HN 0.527 nan 8.360 nan 0.000 0.408 391 D N 2.191 122.341 120.400 -0.416 0.000 2.375 391 D HA 0.185 4.825 4.640 -0.000 0.000 0.259 391 D C -1.381 174.835 176.300 -0.140 0.000 1.235 391 D CA -0.510 53.362 54.000 -0.213 0.000 0.924 391 D CB 0.031 40.779 40.800 -0.086 0.000 1.143 391 D HN 0.234 nan 8.370 nan 0.000 0.529 392 Y N 3.019 123.350 120.300 0.051 0.000 2.304 392 Y HA 0.363 4.912 4.550 -0.000 0.000 0.328 392 Y C -1.423 174.509 175.900 0.054 0.000 1.123 392 Y CA -2.013 56.139 58.100 0.087 0.000 1.218 392 Y CB 0.308 38.815 38.460 0.079 0.000 1.207 392 Y HN 0.264 nan 8.280 nan 0.000 0.495 393 P HA 0.198 nan 4.420 nan 0.000 0.276 393 P C -2.702 174.526 177.300 -0.121 0.000 1.252 393 P CA -1.639 61.420 63.100 -0.069 0.000 0.802 393 P CB 0.714 32.458 31.700 0.073 0.000 1.035 394 P HA 0.201 nan 4.420 nan 0.000 0.274 394 P C -1.102 176.120 177.300 -0.130 0.000 1.231 394 P CA 0.144 63.126 63.100 -0.196 0.000 0.790 394 P CB 0.455 31.965 31.700 -0.318 0.000 0.951 395 Y N 0.408 120.594 120.300 -0.190 0.000 2.549 395 Y HA 0.581 5.131 4.550 -0.000 0.000 0.339 395 Y C 0.821 176.643 175.900 -0.131 0.000 1.053 395 Y CA -0.403 57.592 58.100 -0.174 0.000 1.105 395 Y CB 2.209 40.574 38.460 -0.158 0.000 1.258 395 Y HN 0.293 nan 8.280 nan 0.000 0.478 396 K N 1.623 122.025 120.400 0.003 0.000 2.588 396 K HA 0.247 4.567 4.320 -0.000 0.000 0.250 396 K C -1.553 175.041 176.600 -0.011 0.000 0.972 396 K CA -0.438 55.841 56.287 -0.013 0.000 0.821 396 K CB 0.921 33.395 32.500 -0.045 0.000 1.249 396 K HN 0.729 nan 8.250 nan 0.000 0.442 397 D N 3.421 123.822 120.400 0.002 0.000 2.723 397 D HA -0.193 4.447 4.640 -0.000 0.000 0.236 397 D C 0.669 176.975 176.300 0.009 0.000 1.138 397 D CA 1.917 55.915 54.000 -0.003 0.000 0.676 397 D CB -1.140 39.651 40.800 -0.015 0.000 1.069 397 D HN 1.122 nan 8.370 nan 0.000 0.430 398 G N -1.413 107.415 108.800 0.047 0.000 2.205 398 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.261 398 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.261 398 G C 0.297 175.299 174.900 0.171 0.000 0.980 398 G CA 0.626 45.772 45.100 0.077 0.000 0.632 398 G HN 0.494 nan 8.290 nan 0.000 0.533 399 L N 0.372 121.635 121.223 0.067 0.000 2.341 399 L HA 0.548 4.887 4.340 -0.000 0.000 0.267 399 L C -2.375 174.092 176.870 -0.671 0.000 1.009 399 L CA -2.681 52.057 54.840 -0.169 0.000 0.819 399 L CB 2.205 44.164 42.059 -0.167 0.000 1.323 399 L HN -0.202 nan 8.230 nan 0.000 0.425 400 P HA -0.017 nan 4.420 nan 0.000 0.268 400 P C -0.874 175.850 177.300 -0.961 0.000 1.204 400 P CA -0.073 62.079 63.100 -1.580 0.000 0.768 400 P CB 0.441 31.052 31.700 -1.816 0.000 0.842 401 D N 2.889 122.928 120.400 -0.601 0.000 2.845 401 D HA 0.052 4.692 4.640 -0.000 0.000 0.235 401 D C -0.457 175.835 176.300 -0.013 0.000 1.158 401 D CA -0.226 53.627 54.000 -0.244 0.000 0.990 401 D CB -0.940 39.786 40.800 -0.123 0.000 1.094 401 D HN 0.142 nan 8.370 nan 0.000 0.486 402 Y N 0.223 120.527 120.300 0.006 0.000 2.497 402 Y HA 0.118 4.668 4.550 -0.000 0.000 0.334 402 Y C 0.938 176.847 175.900 0.014 0.000 1.199 402 Y CA -0.643 57.486 58.100 0.049 0.000 1.425 402 Y CB 0.342 38.797 38.460 -0.008 0.000 1.291 402 Y HN -0.079 nan 8.280 nan 0.000 0.562 403 V N 5.344 125.350 119.914 0.153 0.000 2.686 403 V HA 0.440 4.560 4.120 -0.000 0.000 0.295 403 V C -0.253 175.823 176.094 -0.029 0.000 1.057 403 V CA -0.828 61.486 62.300 0.025 0.000 1.012 403 V CB 0.937 32.724 31.823 -0.060 0.000 1.006 403 V HN 0.772 nan 8.190 nan 0.000 0.477 404 R N 5.905 126.383 120.500 -0.036 0.000 2.388 404 R HA 0.483 4.823 4.340 -0.000 0.000 0.314 404 R C -0.937 175.321 176.300 -0.071 0.000 0.959 404 R CA -0.600 55.464 56.100 -0.060 0.000 0.851 404 R CB 1.381 31.664 30.300 -0.029 0.000 1.168 404 R HN 0.669 nan 8.270 nan 0.000 0.472 405 L N 2.953 124.103 121.223 -0.121 0.000 2.461 405 L HA 0.058 4.397 4.340 -0.000 0.000 0.272 405 L C 1.871 178.716 176.870 -0.041 0.000 1.197 405 L CA 0.176 54.956 54.840 -0.100 0.000 0.836 405 L CB 0.518 42.471 42.059 -0.177 0.000 1.105 405 L HN 0.604 nan 8.230 nan 0.000 0.477 406 K N 1.674 122.069 120.400 -0.009 0.000 2.097 406 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 406 K C 0.161 176.782 176.600 0.036 0.000 1.050 406 K CA 0.738 57.034 56.287 0.015 0.000 0.938 406 K CB 0.098 32.612 32.500 0.023 0.000 0.718 406 K HN 0.696 nan 8.250 nan 0.000 0.442 407 N N 0.962 119.700 118.700 0.062 0.000 2.642 407 N HA -0.154 4.586 4.740 -0.000 0.000 0.269 407 N C -1.221 174.349 175.510 0.099 0.000 1.073 407 N CA 0.664 53.784 53.050 0.116 0.000 0.748 407 N CB -1.277 37.280 38.487 0.117 0.000 0.894 407 N HN -0.010 nan 8.380 nan 0.000 0.548 408 V N 0.385 120.355 119.914 0.094 0.000 2.599 408 V HA 0.280 4.400 4.120 -0.000 0.000 0.300 408 V C 1.436 177.581 176.094 0.085 0.000 1.034 408 V CA -0.181 62.167 62.300 0.080 0.000 1.115 408 V CB 0.897 32.767 31.823 0.078 0.000 0.934 408 V HN 0.554 nan 8.190 nan 0.000 0.485 409 A N 5.312 128.170 122.820 0.065 0.000 2.386 409 A HA 0.552 4.872 4.320 -0.000 0.000 0.248 409 A C -0.182 177.425 177.584 0.039 0.000 1.082 409 A CA -0.309 51.757 52.037 0.049 0.000 0.789 409 A CB 0.469 19.492 19.000 0.038 0.000 1.025 409 A HN 0.692 nan 8.150 nan 0.000 0.490 410 V N 3.448 123.360 119.914 -0.005 0.000 2.370 410 V HA 0.295 4.414 4.120 -0.000 0.000 0.279 410 V C -2.112 173.981 176.094 -0.002 0.000 1.029 410 V CA -1.281 60.999 62.300 -0.033 0.000 0.870 410 V CB 1.059 32.734 31.823 -0.246 0.000 0.984 410 V HN 0.820 nan 8.190 nan 0.000 0.451 411 P HA 0.111 nan 4.420 nan 0.000 0.264 411 P C -0.244 177.100 177.300 0.073 0.000 1.193 411 P CA -0.014 63.116 63.100 0.050 0.000 0.763 411 P CB 0.358 32.089 31.700 0.053 0.000 0.810 412 K N 2.471 122.904 120.400 0.056 0.000 2.319 412 K HA 0.083 4.402 4.320 -0.000 0.000 0.265 412 K C 0.820 177.447 176.600 0.046 0.000 1.000 412 K CA 0.249 56.576 56.287 0.067 0.000 0.943 412 K CB 0.506 33.030 32.500 0.039 0.000 0.950 412 K HN 0.363 nan 8.250 nan 0.000 0.485 413 K N 1.140 121.555 120.400 0.026 0.000 2.481 413 K HA 0.231 4.550 4.320 -0.000 0.000 0.210 413 K C -0.073 176.500 176.600 -0.045 0.000 1.161 413 K CA -0.011 56.251 56.287 -0.041 0.000 1.023 413 K CB 0.548 32.959 32.500 -0.150 0.000 0.971 413 K HN 0.327 nan 8.250 nan 0.000 0.577 414 L N -0.038 121.171 121.223 -0.024 0.000 2.256 414 L HA 0.430 4.770 4.340 -0.000 0.000 0.261 414 L C -0.021 176.844 176.870 -0.008 0.000 1.022 414 L CA -1.123 53.699 54.840 -0.029 0.000 0.828 414 L CB 1.886 43.915 42.059 -0.049 0.000 1.374 414 L HN -0.134 nan 8.230 nan 0.000 0.436 415 S N -0.396 115.301 115.700 -0.006 0.000 2.614 415 S HA 0.355 4.825 4.470 -0.000 0.000 0.265 415 S C 0.283 174.903 174.600 0.033 0.000 1.303 415 S CA -0.333 57.874 58.200 0.011 0.000 1.000 415 S CB 1.189 64.396 63.200 0.012 0.000 0.935 415 S HN 0.729 nan 8.310 nan 0.000 0.551 416 G N -0.207 108.617 108.800 0.041 0.000 2.667 416 G HA2 0.441 4.401 3.960 -0.000 0.000 0.250 416 G HA3 0.441 4.401 3.960 -0.000 0.000 0.250 416 G C -1.107 173.877 174.900 0.140 0.000 1.212 416 G CA -0.072 45.068 45.100 0.066 0.000 0.874 416 G HN 0.451 nan 8.290 nan 0.000 0.561 417 F N -0.526 119.394 119.950 -0.050 0.000 2.596 417 F HA 0.574 5.101 4.527 -0.000 0.000 0.311 417 F C 0.047 175.815 175.800 -0.053 0.000 1.116 417 F CA -0.590 57.375 58.000 -0.058 0.000 0.957 417 F CB 1.916 40.867 39.000 -0.082 0.000 1.250 417 F HN 0.593 nan 8.300 nan 0.000 0.444 418 T N 0.000 114.102 114.554 -0.754 0.000 3.816 418 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 418 T CA 0.000 61.788 62.100 -0.520 0.000 1.349 418 T CB 0.000 68.678 68.868 -0.317 0.000 0.612 418 T HN 0.000 nan 8.240 nan 0.000 0.658