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 3ic9_1_C DATA FIRST_RESID -1 DATA SEQUENCE NAXKVINVDV AIIGTGTAGX GAYRAAKKHT DKVVLIEGGA YGTTCARVGC DATA SEQUENCE XPSKLLIAAA DASYHASQTD LFGIQVDRIS VNGKAVXKRI QTERDRFVGF DATA SEQUENCE VVESVESFDE QDKIRGFAKF LDEHTLQVDD HSQVIAKRIV IATGSRPNYP DATA SEQUENCE EFLAAAGSRL LTNDNLFELN DLPKSVAVFG PGVIGLELGQ ALSRLGVIVK DATA SEQUENCE VFGRSGSVAN LQDEEXKRYA EKTFNEEFYF DAKARVISTI EKEDAVEVIY DATA SEQUENCE FDKSGQKTTE SFQYVLAATG RKANVDKLGL ENTSIELDKK NSPLFDELTL DATA SEQUENCE QTSVDHIFVA GDANNTLTLL HEAADDGKVA GTNAGAYPVI AQGQRRAPLS DATA SEQUENCE VVFTEPQVAS VGLSLRQIED LYADQDAANY VVGQVSFEGQ GRSRVXGKNK DATA SEQUENCE GLLNVYADRT SGEFLGAEXF GPAAEHIGHL LAWARQQQXT VQAXLTXPFY DATA SEQUENCE HPVIEEGLRT ALRDAQQKLA IEKHDXNEFI XTH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.525 175.510 0.024 0.000 1.280 -1 N CA 0.000 53.063 53.050 0.022 0.000 0.885 -1 N CB 0.000 38.504 38.487 0.028 0.000 1.341 3 V N 6.106 126.036 119.914 0.027 0.000 2.384 3 V HA 0.593 4.713 4.120 -0.000 0.000 0.287 3 V C -0.049 176.055 176.094 0.018 0.000 1.020 3 V CA -0.752 61.560 62.300 0.019 0.000 0.850 3 V CB 1.139 32.970 31.823 0.013 0.000 0.987 3 V HN 0.668 nan 8.190 nan 0.000 0.436 4 I N 1.570 122.151 120.570 0.017 0.000 2.474 4 I HA 0.603 4.773 4.170 -0.000 0.000 0.294 4 I C -0.661 175.461 176.117 0.010 0.000 1.005 4 I CA -0.582 60.727 61.300 0.015 0.000 1.113 4 I CB 2.021 40.034 38.000 0.021 0.000 1.289 4 I HN 0.464 nan 8.210 nan 0.000 0.436 5 N N 5.212 123.916 118.700 0.007 0.000 2.419 5 N HA 0.583 5.322 4.740 -0.000 0.000 0.277 5 N C -0.592 174.922 175.510 0.006 0.000 1.006 5 N CA -0.238 52.813 53.050 0.001 0.000 0.923 5 N CB 2.924 41.407 38.487 -0.006 0.000 1.140 5 N HN 0.668 nan 8.380 nan 0.000 0.488 6 V N -0.479 119.439 119.914 0.007 0.000 3.007 6 V HA 0.414 4.534 4.120 -0.000 0.000 0.311 6 V C 0.266 176.368 176.094 0.013 0.000 1.120 6 V CA -0.768 61.541 62.300 0.015 0.000 0.980 6 V CB 2.246 34.084 31.823 0.026 0.000 1.033 6 V HN 0.361 nan 8.190 nan 0.000 0.429 7 D N 1.250 121.661 120.400 0.018 0.000 2.123 7 D HA 0.050 4.690 4.640 -0.000 0.000 0.200 7 D C 0.704 177.023 176.300 0.033 0.000 0.976 7 D CA 2.288 56.300 54.000 0.021 0.000 0.831 7 D CB 0.556 41.371 40.800 0.026 0.000 0.974 7 D HN 0.736 nan 8.370 nan 0.000 0.469 8 V N -1.093 118.843 119.914 0.037 0.000 2.686 8 V HA 0.752 4.872 4.120 -0.000 0.000 0.306 8 V C -1.677 174.449 176.094 0.054 0.000 1.065 8 V CA -0.873 61.456 62.300 0.049 0.000 0.894 8 V CB 1.797 33.641 31.823 0.034 0.000 1.004 8 V HN 0.051 nan 8.190 nan 0.000 0.424 9 A N 7.046 129.901 122.820 0.057 0.000 2.318 9 A HA 0.912 5.232 4.320 -0.000 0.000 0.324 9 A C -0.703 176.909 177.584 0.046 0.000 1.170 9 A CA -0.680 51.380 52.037 0.039 0.000 0.810 9 A CB 0.971 19.973 19.000 0.004 0.000 1.198 9 A HN 0.992 nan 8.150 nan 0.000 0.484 10 I N 3.398 123.994 120.570 0.044 0.000 2.382 10 I HA 0.290 4.460 4.170 -0.000 0.000 0.286 10 I C -0.700 175.435 176.117 0.030 0.000 1.002 10 I CA -0.219 61.112 61.300 0.051 0.000 1.135 10 I CB 1.520 39.561 38.000 0.068 0.000 1.288 10 I HN 0.503 nan 8.210 nan 0.000 0.448 11 I N 6.185 126.773 120.570 0.029 0.000 2.337 11 I HA 0.521 4.691 4.170 -0.000 0.000 0.291 11 I C 0.726 176.866 176.117 0.038 0.000 1.046 11 I CA -0.081 61.229 61.300 0.018 0.000 1.324 11 I CB 0.612 38.619 38.000 0.012 0.000 1.409 11 I HN 0.836 nan 8.210 nan 0.000 0.494 12 G N 3.337 112.153 108.800 0.027 0.000 3.434 12 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.686 12 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.686 12 G C -0.200 174.735 174.900 0.059 0.000 1.099 12 G CA -0.965 44.157 45.100 0.037 0.000 0.931 12 G HN 0.547 nan 8.290 nan 0.000 0.520 13 T N 2.666 117.266 114.554 0.078 0.000 3.218 13 T HA 0.568 4.918 4.350 -0.000 0.000 0.236 13 T C 1.366 176.152 174.700 0.142 0.000 1.005 13 T CA 0.652 62.837 62.100 0.141 0.000 1.055 13 T CB 0.470 69.500 68.868 0.270 0.000 1.136 13 T HN 1.153 nan 8.240 nan 0.000 0.577 14 G N 0.744 109.605 108.800 0.102 0.000 2.849 14 G HA2 0.294 4.254 3.960 -0.000 0.000 0.174 14 G HA3 0.294 4.254 3.960 -0.000 0.000 0.174 14 G C 1.122 176.078 174.900 0.093 0.000 1.370 14 G CA -0.296 44.859 45.100 0.092 0.000 1.040 14 G HN 0.244 nan 8.290 nan 0.000 0.582 15 T N 0.962 115.562 114.554 0.076 0.000 2.701 15 T HA -0.037 4.313 4.350 -0.000 0.000 0.263 15 T C 2.753 177.496 174.700 0.071 0.000 1.040 15 T CA 1.971 64.115 62.100 0.074 0.000 1.147 15 T CB -0.524 68.380 68.868 0.060 0.000 0.865 15 T HN 0.537 nan 8.240 nan 0.000 0.426 16 A N 1.545 124.398 122.820 0.055 0.000 1.877 16 A HA 0.289 4.609 4.320 -0.000 0.000 0.216 16 A C 1.735 179.354 177.584 0.058 0.000 1.186 16 A CA 1.305 53.368 52.037 0.044 0.000 0.620 16 A CB -1.362 17.652 19.000 0.024 0.000 0.822 16 A HN 0.527 nan 8.150 nan 0.000 0.443 20 A N 0.264 123.116 122.820 0.054 0.000 1.933 20 A HA 0.088 4.408 4.320 -0.000 0.000 0.218 20 A C 2.016 179.616 177.584 0.027 0.000 1.175 20 A CA 2.090 54.139 52.037 0.020 0.000 0.628 20 A CB -0.653 18.357 19.000 0.017 0.000 0.814 20 A HN 0.752 nan 8.150 nan 0.000 0.444 21 Y N 0.514 120.768 120.300 -0.077 0.000 2.114 21 Y HA -0.196 4.354 4.550 -0.000 0.000 0.284 21 Y C 2.520 178.321 175.900 -0.165 0.000 1.143 21 Y CA 2.061 60.074 58.100 -0.145 0.000 1.135 21 Y CB -0.300 38.021 38.460 -0.232 0.000 0.980 21 Y HN 0.214 nan 8.280 nan 0.000 0.499 22 R N -0.011 120.388 120.500 -0.169 0.000 2.091 22 R HA -0.172 4.168 4.340 -0.000 0.000 0.238 22 R C 2.460 178.653 176.300 -0.179 0.000 1.136 22 R CA 1.227 57.192 56.100 -0.225 0.000 0.959 22 R CB -0.708 29.564 30.300 -0.046 0.000 0.856 22 R HN 0.484 nan 8.270 nan 0.000 0.437 23 A N 1.100 123.864 122.820 -0.094 0.000 1.898 23 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 23 A C 2.353 179.928 177.584 -0.016 0.000 1.181 23 A CA 1.524 53.535 52.037 -0.043 0.000 0.620 23 A CB -0.482 18.509 19.000 -0.016 0.000 0.819 23 A HN 0.381 nan 8.150 nan 0.000 0.442 24 A N -0.380 122.398 122.820 -0.070 0.000 1.930 24 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 24 A C 1.990 179.522 177.584 -0.088 0.000 1.175 24 A CA 1.565 53.576 52.037 -0.044 0.000 0.627 24 A CB -0.322 18.633 19.000 -0.075 0.000 0.815 24 A HN 0.307 nan 8.150 nan 0.000 0.443 25 K N 0.330 120.569 120.400 -0.269 0.000 2.280 25 K HA -0.091 4.229 4.320 -0.000 0.000 0.202 25 K C 1.521 177.997 176.600 -0.208 0.000 1.047 25 K CA 0.882 56.982 56.287 -0.313 0.000 0.942 25 K CB -0.149 32.018 32.500 -0.555 0.000 0.739 25 K HN 0.461 nan 8.250 nan 0.000 0.457 26 K N -0.169 120.114 120.400 -0.195 0.000 2.217 26 K HA -0.098 4.221 4.320 -0.000 0.000 0.202 26 K C 1.743 178.131 176.600 -0.353 0.000 1.051 26 K CA 1.179 57.302 56.287 -0.273 0.000 0.952 26 K CB -0.162 32.136 32.500 -0.337 0.000 0.736 26 K HN 0.397 nan 8.250 nan 0.000 0.453 27 H N -0.960 118.062 119.070 -0.080 0.000 2.553 27 H HA 0.088 4.644 4.556 -0.000 0.000 0.276 27 H C 0.317 175.619 175.328 -0.045 0.000 0.979 27 H CA 0.696 56.713 56.048 -0.051 0.000 1.268 27 H CB 0.898 30.638 29.762 -0.037 0.000 1.450 27 H HN -0.016 nan 8.280 nan 0.000 0.527 28 T N -1.136 113.440 114.554 0.037 0.000 2.982 28 T HA 0.088 4.438 4.350 -0.000 0.000 0.321 28 T C -0.350 174.327 174.700 -0.038 0.000 1.229 28 T CA -0.751 61.354 62.100 0.008 0.000 1.044 28 T CB 1.355 70.242 68.868 0.032 0.000 1.184 28 T HN -0.043 nan 8.240 nan 0.000 0.477 29 D N 2.282 122.662 120.400 -0.032 0.000 2.312 29 D HA 0.066 4.706 4.640 -0.000 0.000 0.211 29 D C 0.430 176.718 176.300 -0.020 0.000 0.964 29 D CA 0.938 54.914 54.000 -0.040 0.000 0.877 29 D CB 0.321 41.107 40.800 -0.023 0.000 0.924 29 D HN 0.495 nan 8.370 nan 0.000 0.515 30 K N 0.805 121.203 120.400 -0.004 0.000 2.363 30 K HA 0.273 4.593 4.320 -0.000 0.000 0.240 30 K C -0.570 176.045 176.600 0.026 0.000 1.169 30 K CA -0.231 56.065 56.287 0.015 0.000 1.131 30 K CB 1.598 34.106 32.500 0.014 0.000 1.771 30 K HN -0.164 nan 8.250 nan 0.000 0.380 31 V N 1.213 121.154 119.914 0.046 0.000 2.638 31 V HA 0.573 4.693 4.120 -0.000 0.000 0.306 31 V C -0.782 175.405 176.094 0.156 0.000 1.052 31 V CA -0.810 61.542 62.300 0.086 0.000 0.885 31 V CB 1.880 33.734 31.823 0.052 0.000 0.999 31 V HN 0.264 nan 8.190 nan 0.000 0.424 32 V N 4.665 124.643 119.914 0.108 0.000 2.667 32 V HA 0.722 4.842 4.120 -0.000 0.000 0.308 32 V C -0.604 175.517 176.094 0.046 0.000 1.048 32 V CA -0.860 61.481 62.300 0.069 0.000 0.928 32 V CB 1.723 33.569 31.823 0.039 0.000 1.004 32 V HN 0.861 nan 8.190 nan 0.000 0.444 33 L N 4.463 125.667 121.223 -0.031 0.000 2.287 33 L HA 0.605 4.945 4.340 -0.000 0.000 0.287 33 L C -0.567 176.307 176.870 0.008 0.000 1.022 33 L CA -0.356 54.462 54.840 -0.037 0.000 0.814 33 L CB 1.591 43.560 42.059 -0.150 0.000 1.217 33 L HN 0.607 nan 8.230 nan 0.000 0.420 34 I N 3.128 123.706 120.570 0.012 0.000 2.412 34 I HA 0.404 4.574 4.170 -0.000 0.000 0.296 34 I C -0.366 175.733 176.117 -0.029 0.000 0.987 34 I CA -0.434 60.863 61.300 -0.005 0.000 1.180 34 I CB 1.849 39.834 38.000 -0.025 0.000 1.340 34 I HN 0.468 nan 8.210 nan 0.000 0.455 35 E N 3.436 123.581 120.200 -0.093 0.000 2.278 35 E HA 0.469 4.818 4.350 -0.000 0.000 0.272 35 E C 0.096 176.424 176.600 -0.453 0.000 0.890 35 E CA -0.484 55.777 56.400 -0.232 0.000 0.770 35 E CB 1.816 31.357 29.700 -0.266 0.000 1.212 35 E HN 0.604 nan 8.360 nan 0.000 0.415 36 G N 2.344 110.724 108.800 -0.700 0.000 2.719 36 G HA2 0.303 4.263 3.960 -0.000 0.000 0.211 36 G HA3 0.303 4.263 3.960 -0.000 0.000 0.211 36 G C 0.601 174.864 174.900 -1.062 0.000 1.140 36 G CA 0.402 44.615 45.100 -1.479 0.000 0.790 36 G HN 0.562 nan 8.290 nan 0.000 0.529 37 G N -0.185 108.297 108.800 -0.530 0.000 3.008 37 G HA2 0.572 4.532 3.960 -0.000 0.000 0.181 37 G HA3 0.572 4.532 3.960 -0.000 0.000 0.181 37 G C -0.263 174.462 174.900 -0.292 0.000 1.309 37 G CA 0.052 45.022 45.100 -0.217 0.000 1.009 37 G HN 0.476 nan 8.290 nan 0.000 0.584 38 A N -1.138 121.579 122.820 -0.171 0.000 2.388 38 A HA 0.597 4.917 4.320 -0.000 0.000 0.257 38 A C -0.570 176.901 177.584 -0.187 0.000 1.095 38 A CA -0.399 51.536 52.037 -0.171 0.000 0.791 38 A CB -0.204 18.767 19.000 -0.049 0.000 1.029 38 A HN 0.469 nan 8.150 nan 0.000 0.489 39 Y N 0.425 120.705 120.300 -0.035 0.000 2.426 39 Y HA 0.357 4.907 4.550 -0.000 0.000 0.344 39 Y C 1.689 177.579 175.900 -0.016 0.000 1.256 39 Y CA 1.427 59.507 58.100 -0.033 0.000 1.451 39 Y CB 0.769 39.198 38.460 -0.053 0.000 1.342 39 Y HN 0.995 nan 8.280 nan 0.000 0.600 40 G N -0.599 108.308 108.800 0.179 0.000 2.813 40 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.194 40 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.194 40 G C 0.022 174.977 174.900 0.091 0.000 1.010 40 G CA 0.093 45.257 45.100 0.106 0.000 0.771 40 G HN 1.514 nan 8.290 nan 0.000 0.485 41 T N -2.603 112.007 114.554 0.092 0.000 0.541 41 T HA -0.125 4.225 4.350 -0.000 0.000 0.774 41 T C 0.899 175.633 174.700 0.057 0.000 0.992 41 T CA 1.412 63.556 62.100 0.074 0.000 4.077 41 T CB -1.427 67.483 68.868 0.070 0.000 2.303 41 T HN 1.160 nan 8.240 nan 0.000 0.398 42 T N 1.081 115.667 114.554 0.053 0.000 2.788 42 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 42 T C 2.495 177.216 174.700 0.035 0.000 1.044 42 T CA 1.770 63.900 62.100 0.049 0.000 1.139 42 T CB -0.639 68.261 68.868 0.054 0.000 0.867 42 T HN 0.977 nan 8.240 nan 0.000 0.454 43 C N 1.840 121.156 119.300 0.027 0.000 2.388 43 C HA -0.119 4.341 4.460 -0.000 0.000 0.277 43 C C 3.109 178.076 174.990 -0.038 0.000 1.210 43 C CA 1.211 60.228 59.018 -0.002 0.000 1.743 43 C CB -1.430 26.310 27.740 0.000 0.000 2.047 43 C HN 0.596 nan 8.230 nan 0.000 0.458 44 A N 0.013 122.825 122.820 -0.015 0.000 1.930 44 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 44 A C 2.290 179.877 177.584 0.006 0.000 1.175 44 A CA 1.516 53.549 52.037 -0.007 0.000 0.627 44 A CB -0.564 18.477 19.000 0.069 0.000 0.815 44 A HN 0.783 nan 8.150 nan 0.000 0.443 45 R N -0.987 119.525 120.500 0.019 0.000 2.057 45 R HA -0.009 4.331 4.340 -0.000 0.000 0.229 45 R C 1.155 177.460 176.300 0.007 0.000 1.136 45 R CA 1.888 58.004 56.100 0.026 0.000 0.952 45 R CB -0.147 30.180 30.300 0.044 0.000 0.848 45 R HN 0.634 nan 8.270 nan 0.000 0.430 46 V N -4.639 115.288 119.914 0.022 0.000 3.486 46 V HA 0.466 4.586 4.120 -0.000 0.000 0.335 46 V C 0.192 176.355 176.094 0.115 0.000 1.506 46 V CA 0.004 62.368 62.300 0.107 0.000 1.206 46 V CB 0.627 32.556 31.823 0.176 0.000 1.049 46 V HN 0.292 nan 8.190 nan 0.000 0.502 47 G N 0.001 108.799 108.800 -0.003 0.000 3.387 47 G HA2 0.356 4.316 3.960 -0.000 0.000 0.194 47 G HA3 0.356 4.316 3.960 -0.000 0.000 0.194 47 G C 0.348 175.215 174.900 -0.055 0.000 1.417 47 G CA 0.245 45.356 45.100 0.019 0.000 0.777 47 G HN 0.476 nan 8.290 nan 0.000 0.721 51 S N 1.025 116.386 115.700 -0.564 0.000 2.355 51 S HA -0.086 4.384 4.470 -0.000 0.000 0.222 51 S C 1.965 176.506 174.600 -0.098 0.000 1.031 51 S CA 1.204 59.332 58.200 -0.119 0.000 0.993 51 S CB -0.225 63.025 63.200 0.083 0.000 0.859 51 S HN -0.032 nan 8.310 nan 0.000 0.453 52 K N 1.647 121.937 120.400 -0.183 0.000 2.147 52 K HA 0.225 4.545 4.320 -0.000 0.000 0.205 52 K C 1.942 178.462 176.600 -0.133 0.000 1.049 52 K CA 0.882 57.041 56.287 -0.214 0.000 0.936 52 K CB -1.041 31.251 32.500 -0.347 0.000 0.722 52 K HN 0.430 nan 8.250 nan 0.000 0.446 53 L N -0.083 121.070 121.223 -0.118 0.000 2.005 53 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 53 L C 2.257 179.113 176.870 -0.023 0.000 1.072 53 L CA 0.915 55.722 54.840 -0.055 0.000 0.744 53 L CB -0.396 41.634 42.059 -0.048 0.000 0.895 53 L HN 0.145 nan 8.230 nan 0.000 0.433 54 L N -0.078 121.142 121.223 -0.006 0.000 2.021 54 L HA -0.311 4.029 4.340 -0.000 0.000 0.215 54 L C 2.528 179.409 176.870 0.018 0.000 1.074 54 L CA 1.961 56.834 54.840 0.054 0.000 0.760 54 L CB -0.287 41.872 42.059 0.165 0.000 0.889 54 L HN 0.285 nan 8.230 nan 0.000 0.433 55 I N -0.565 120.004 120.570 -0.001 0.000 2.226 55 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 55 I C 2.767 178.880 176.117 -0.007 0.000 1.100 55 I CA 1.094 62.389 61.300 -0.009 0.000 1.374 55 I CB -0.473 37.525 38.000 -0.002 0.000 1.057 55 I HN 0.250 nan 8.210 nan 0.000 0.413 56 A N 0.876 123.689 122.820 -0.011 0.000 1.883 56 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 56 A C 2.554 180.146 177.584 0.013 0.000 1.186 56 A CA 2.082 54.123 52.037 0.007 0.000 0.624 56 A CB -0.923 18.078 19.000 0.002 0.000 0.822 56 A HN 0.438 nan 8.150 nan 0.000 0.444 57 A N -0.280 122.545 122.820 0.009 0.000 1.902 57 A HA 0.163 4.483 4.320 -0.000 0.000 0.217 57 A C 2.517 180.105 177.584 0.006 0.000 1.181 57 A CA 2.153 54.198 52.037 0.013 0.000 0.623 57 A CB -1.025 17.985 19.000 0.017 0.000 0.818 57 A HN 1.083 nan 8.150 nan 0.000 0.443 58 A N 0.093 122.910 122.820 -0.006 0.000 1.902 58 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 58 A C 1.757 179.315 177.584 -0.043 0.000 1.181 58 A CA 1.892 53.917 52.037 -0.020 0.000 0.623 58 A CB -0.603 18.369 19.000 -0.046 0.000 0.818 58 A HN 0.457 nan 8.150 nan 0.000 0.443 59 D N 0.262 120.618 120.400 -0.072 0.000 2.117 59 D HA -0.074 4.566 4.640 -0.000 0.000 0.197 59 D C 2.252 178.431 176.300 -0.202 0.000 0.987 59 D CA 1.568 55.438 54.000 -0.217 0.000 0.829 59 D CB -0.555 40.216 40.800 -0.048 0.000 0.961 59 D HN 0.417 nan 8.370 nan 0.000 0.460 60 A N 0.569 123.382 122.820 -0.011 0.000 1.865 60 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 60 A C 2.349 179.953 177.584 0.033 0.000 1.191 60 A CA 2.532 54.598 52.037 0.048 0.000 0.623 60 A CB -0.990 18.038 19.000 0.048 0.000 0.826 60 A HN 0.259 nan 8.150 nan 0.000 0.444 61 S N -2.098 113.616 115.700 0.023 0.000 2.348 61 S HA -0.216 4.254 4.470 -0.000 0.000 0.221 61 S C 1.950 176.579 174.600 0.047 0.000 1.033 61 S CA 1.784 60.007 58.200 0.038 0.000 1.010 61 S CB -0.592 62.634 63.200 0.045 0.000 0.891 61 S HN 0.632 nan 8.310 nan 0.000 0.442 62 Y N 1.598 121.847 120.300 -0.085 0.000 2.145 62 Y HA -0.152 4.398 4.550 -0.000 0.000 0.286 62 Y C 2.167 178.064 175.900 -0.005 0.000 1.145 62 Y CA 2.373 60.429 58.100 -0.073 0.000 1.148 62 Y CB -0.902 37.481 38.460 -0.128 0.000 0.981 62 Y HN 0.558 nan 8.280 nan 0.000 0.507 63 H N -1.088 118.014 119.070 0.054 0.000 2.422 63 H HA -0.087 4.469 4.556 -0.000 0.000 0.298 63 H C 2.228 177.527 175.328 -0.050 0.000 1.098 63 H CA 0.610 56.650 56.048 -0.013 0.000 1.315 63 H CB -0.146 29.661 29.762 0.074 0.000 1.382 63 H HN 0.451 nan 8.280 nan 0.000 0.523 64 A N 0.697 123.556 122.820 0.066 0.000 2.067 64 A HA -0.158 4.161 4.320 -0.000 0.000 0.219 64 A C 2.320 179.899 177.584 -0.009 0.000 1.158 64 A CA 1.482 53.540 52.037 0.035 0.000 0.661 64 A CB -0.400 18.619 19.000 0.032 0.000 0.801 64 A HN 0.507 nan 8.150 nan 0.000 0.452 65 S N -1.694 113.956 115.700 -0.083 0.000 2.548 65 S HA 0.070 4.540 4.470 -0.000 0.000 0.215 65 S C 0.946 175.467 174.600 -0.132 0.000 0.976 65 S CA 0.105 58.242 58.200 -0.105 0.000 0.908 65 S CB 0.105 63.226 63.200 -0.132 0.000 0.781 65 S HN 0.462 nan 8.310 nan 0.000 0.519 66 Q N 1.825 121.546 119.800 -0.131 0.000 2.186 66 Q HA 0.195 4.535 4.340 -0.000 0.000 0.241 66 Q C 1.045 177.081 176.000 0.060 0.000 0.849 66 Q CA 0.504 56.257 55.803 -0.084 0.000 1.053 66 Q CB 0.369 29.025 28.738 -0.137 0.000 1.146 66 Q HN 0.808 nan 8.270 nan 0.000 0.475 67 T N -3.994 110.612 114.554 0.087 0.000 3.067 67 T HA -0.086 4.264 4.350 -0.000 0.000 0.261 67 T C 1.346 176.137 174.700 0.152 0.000 1.110 67 T CA 0.877 63.098 62.100 0.202 0.000 1.113 67 T CB 0.136 69.089 68.868 0.142 0.000 0.917 67 T HN 0.088 nan 8.240 nan 0.000 0.499 68 D N 1.378 121.801 120.400 0.038 0.000 2.149 68 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 68 D C 1.895 178.155 176.300 -0.066 0.000 1.001 68 D CA 1.106 55.103 54.000 -0.004 0.000 0.849 68 D CB -0.533 40.253 40.800 -0.023 0.000 0.939 68 D HN 0.306 nan 8.370 nan 0.000 0.449 69 L N -0.459 120.648 121.223 -0.194 0.000 2.051 69 L HA -0.170 4.170 4.340 -0.000 0.000 0.214 69 L C 1.744 178.362 176.870 -0.419 0.000 1.076 69 L CA 1.763 56.361 54.840 -0.403 0.000 0.758 69 L CB -0.743 40.888 42.059 -0.713 0.000 0.890 69 L HN 0.155 nan 8.230 nan 0.000 0.433 70 F N -0.472 119.476 119.950 -0.003 0.000 2.780 70 F HA 0.319 4.846 4.527 -0.000 0.000 0.299 70 F C 1.870 177.668 175.800 -0.002 0.000 1.146 70 F CA 0.515 58.513 58.000 -0.004 0.000 1.428 70 F CB -0.261 38.735 39.000 -0.008 0.000 1.115 70 F HN 0.207 nan 8.300 nan 0.000 0.583 71 G N 0.970 109.838 108.800 0.113 0.000 2.134 71 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.209 71 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.209 71 G C -0.230 174.715 174.900 0.075 0.000 0.993 71 G CA -0.401 44.743 45.100 0.074 0.000 0.669 71 G HN 0.209 nan 8.290 nan 0.000 0.519 72 I N 0.418 121.046 120.570 0.097 0.000 2.474 72 I HA 0.566 4.736 4.170 -0.000 0.000 0.294 72 I C 0.150 176.301 176.117 0.056 0.000 1.005 72 I CA -0.751 60.592 61.300 0.072 0.000 1.113 72 I CB 2.092 40.140 38.000 0.080 0.000 1.289 72 I HN 0.191 nan 8.210 nan 0.000 0.436 73 Q N 4.965 124.787 119.800 0.037 0.000 2.333 73 Q HA 0.698 5.038 4.340 -0.000 0.000 0.267 73 Q C -1.843 174.171 176.000 0.023 0.000 1.012 73 Q CA -0.705 55.114 55.803 0.027 0.000 0.824 73 Q CB 2.102 30.852 28.738 0.020 0.000 1.290 73 Q HN 0.536 nan 8.270 nan 0.000 0.449 74 V N 3.913 123.840 119.914 0.021 0.000 2.384 74 V HA 0.297 4.417 4.120 -0.000 0.000 0.287 74 V C -0.738 175.364 176.094 0.014 0.000 1.020 74 V CA -0.805 61.506 62.300 0.017 0.000 0.850 74 V CB 1.694 33.528 31.823 0.018 0.000 0.987 74 V HN 0.793 nan 8.190 nan 0.000 0.436 75 D N 3.909 124.317 120.400 0.013 0.000 2.198 75 D HA 0.343 4.983 4.640 -0.000 0.000 0.245 75 D C 0.529 176.837 176.300 0.013 0.000 1.079 75 D CA -0.394 53.613 54.000 0.013 0.000 0.854 75 D CB 1.007 41.814 40.800 0.012 0.000 1.148 75 D HN 0.533 nan 8.370 nan 0.000 0.456 76 R N 2.133 122.641 120.500 0.013 0.000 2.865 76 R HA -0.197 4.143 4.340 -0.000 0.000 0.269 76 R C -0.725 175.585 176.300 0.016 0.000 0.915 76 R CA 0.096 56.205 56.100 0.015 0.000 0.715 76 R CB -1.437 28.872 30.300 0.013 0.000 1.735 76 R HN 0.521 nan 8.270 nan 0.000 0.506 77 I N 2.380 122.961 120.570 0.017 0.000 2.421 77 I HA 0.022 4.192 4.170 -0.000 0.000 0.291 77 I C 0.788 176.918 176.117 0.022 0.000 1.089 77 I CA 0.390 61.701 61.300 0.019 0.000 1.354 77 I CB 1.448 39.459 38.000 0.020 0.000 1.413 77 I HN 0.308 nan 8.210 nan 0.000 0.513 78 S N 5.961 121.674 115.700 0.020 0.000 2.498 78 S HA 0.474 4.944 4.470 -0.000 0.000 0.317 78 S C -0.444 174.169 174.600 0.021 0.000 1.090 78 S CA -0.646 57.566 58.200 0.021 0.000 1.089 78 S CB 1.067 64.277 63.200 0.017 0.000 0.997 78 S HN 0.295 nan 8.310 nan 0.000 0.470 79 V N 6.116 126.045 119.914 0.024 0.000 2.408 79 V HA 0.300 4.420 4.120 -0.000 0.000 0.267 79 V C 0.499 176.606 176.094 0.021 0.000 1.047 79 V CA -0.808 61.506 62.300 0.024 0.000 0.937 79 V CB 0.814 32.653 31.823 0.027 0.000 0.999 79 V HN 0.831 nan 8.190 nan 0.000 0.472 80 N N 4.490 123.202 118.700 0.019 0.000 2.602 80 N HA 0.184 4.924 4.740 -0.000 0.000 0.238 80 N C 1.293 176.814 175.510 0.019 0.000 1.084 80 N CA 0.435 53.496 53.050 0.018 0.000 0.952 80 N CB 1.491 39.987 38.487 0.015 0.000 1.244 80 N HN 0.702 nan 8.380 nan 0.000 0.512 81 G N 2.947 111.760 108.800 0.021 0.000 2.469 81 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.220 81 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.220 81 G C 1.429 176.342 174.900 0.022 0.000 1.136 81 G CA 0.773 45.886 45.100 0.023 0.000 0.759 81 G HN 0.540 nan 8.290 nan 0.000 0.562 82 K N 0.427 120.839 120.400 0.020 0.000 2.057 82 K HA 0.102 4.422 4.320 -0.000 0.000 0.206 82 K C 2.942 179.552 176.600 0.016 0.000 1.050 82 K CA 1.003 57.300 56.287 0.018 0.000 0.935 82 K CB -0.191 32.319 32.500 0.016 0.000 0.715 82 K HN 0.273 nan 8.250 nan 0.000 0.439 83 A N 1.263 124.092 122.820 0.015 0.000 1.929 83 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 83 A C 1.360 178.953 177.584 0.015 0.000 1.176 83 A CA 0.600 52.644 52.037 0.012 0.000 0.628 83 A CB -0.341 18.665 19.000 0.010 0.000 0.816 83 A HN 0.028 nan 8.150 nan 0.000 0.444 87 R N 1.312 121.815 120.500 0.005 0.000 2.075 87 R HA 0.106 4.446 4.340 -0.000 0.000 0.232 87 R C 1.917 178.217 176.300 -0.000 0.000 1.126 87 R CA 1.765 57.864 56.100 -0.002 0.000 0.963 87 R CB -0.357 29.944 30.300 0.002 0.000 0.858 87 R HN 0.393 nan 8.270 nan 0.000 0.435 88 I N 0.909 121.487 120.570 0.012 0.000 2.163 88 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 88 I C 2.518 178.634 176.117 -0.003 0.000 1.085 88 I CA 1.652 62.956 61.300 0.006 0.000 1.347 88 I CB -0.276 37.743 38.000 0.031 0.000 1.044 88 I HN 0.249 nan 8.210 nan 0.000 0.408 89 Q N -0.108 119.698 119.800 0.009 0.000 2.079 89 Q HA -0.181 4.159 4.340 -0.000 0.000 0.200 89 Q C 2.342 178.332 176.000 -0.016 0.000 0.974 89 Q CA 2.277 58.084 55.803 0.007 0.000 0.840 89 Q CB -0.180 28.569 28.738 0.019 0.000 0.898 89 Q HN 0.680 nan 8.270 nan 0.000 0.430 90 T N -1.317 113.220 114.554 -0.029 0.000 2.896 90 T HA -0.056 4.294 4.350 -0.000 0.000 0.263 90 T C 1.587 176.231 174.700 -0.092 0.000 1.050 90 T CA 0.671 62.737 62.100 -0.057 0.000 1.140 90 T CB -0.034 68.801 68.868 -0.055 0.000 0.877 90 T HN 0.052 nan 8.240 nan 0.000 0.457 91 E N 1.293 121.446 120.200 -0.078 0.000 2.058 91 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 91 E C 2.422 178.975 176.600 -0.077 0.000 0.997 91 E CA 0.818 57.142 56.400 -0.128 0.000 0.801 91 E CB -0.422 29.257 29.700 -0.034 0.000 0.746 91 E HN 0.403 nan 8.360 nan 0.000 0.450 92 R N 1.401 121.928 120.500 0.045 0.000 2.096 92 R HA -0.177 4.163 4.340 -0.000 0.000 0.240 92 R C 1.431 177.762 176.300 0.050 0.000 1.139 92 R CA 1.838 58.001 56.100 0.106 0.000 0.952 92 R CB -0.470 29.835 30.300 0.008 0.000 0.854 92 R HN 0.076 nan 8.270 nan 0.000 0.436 93 D N 0.073 120.455 120.400 -0.029 0.000 2.123 93 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 93 D C 2.008 178.224 176.300 -0.140 0.000 0.992 93 D CA 1.221 55.182 54.000 -0.065 0.000 0.833 93 D CB -0.363 40.393 40.800 -0.074 0.000 0.954 93 D HN 0.300 nan 8.370 nan 0.000 0.455 94 R N -0.363 120.000 120.500 -0.229 0.000 2.091 94 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 94 R C 2.161 178.217 176.300 -0.408 0.000 1.136 94 R CA 1.107 56.961 56.100 -0.409 0.000 0.959 94 R CB -0.333 29.694 30.300 -0.455 0.000 0.856 94 R HN 0.096 nan 8.270 nan 0.000 0.437 95 F N 0.127 120.049 119.950 -0.047 0.000 2.134 95 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 95 F C 2.365 178.197 175.800 0.053 0.000 1.097 95 F CA 0.956 59.016 58.000 0.101 0.000 1.264 95 F CB -0.711 38.333 39.000 0.074 0.000 1.001 95 F HN -0.166 nan 8.300 nan 0.000 0.479 96 V N -0.023 119.990 119.914 0.164 0.000 2.392 96 V HA -0.253 3.867 4.120 -0.000 0.000 0.249 96 V C 2.659 178.758 176.094 0.009 0.000 1.059 96 V CA 1.965 64.314 62.300 0.082 0.000 1.051 96 V CB -1.539 30.311 31.823 0.045 0.000 0.658 96 V HN 0.477 nan 8.190 nan 0.000 0.455 97 G N -0.703 108.025 108.800 -0.120 0.000 2.418 97 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 97 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 97 G C 1.516 176.308 174.900 -0.181 0.000 1.158 97 G CA 0.779 45.750 45.100 -0.215 0.000 0.771 97 G HN 0.493 nan 8.290 nan 0.000 0.545 98 F N 0.437 120.387 119.950 0.000 0.000 2.126 98 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 98 F C 2.841 178.631 175.800 -0.017 0.000 1.096 98 F CA 0.686 58.688 58.000 0.002 0.000 1.255 98 F CB -0.284 38.745 39.000 0.048 0.000 0.997 98 F HN -0.010 nan 8.300 nan 0.000 0.479 99 V N -0.758 119.260 119.914 0.174 0.000 2.379 99 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 99 V C 2.189 178.260 176.094 -0.039 0.000 1.044 99 V CA 1.259 63.601 62.300 0.071 0.000 1.036 99 V CB -0.536 31.338 31.823 0.085 0.000 0.664 99 V HN 0.160 nan 8.190 nan 0.000 0.453 100 V N -0.237 119.656 119.914 -0.035 0.000 2.407 100 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 100 V C 2.446 178.441 176.094 -0.165 0.000 1.055 100 V CA 1.895 64.136 62.300 -0.099 0.000 1.049 100 V CB -0.600 31.197 31.823 -0.043 0.000 0.662 100 V HN 0.597 nan 8.190 nan 0.000 0.455 101 E N 0.215 120.353 120.200 -0.104 0.000 2.049 101 E HA -0.236 4.114 4.350 -0.000 0.000 0.198 101 E C 2.431 178.918 176.600 -0.188 0.000 1.007 101 E CA 1.923 58.262 56.400 -0.101 0.000 0.809 101 E CB -0.191 29.509 29.700 0.001 0.000 0.749 101 E HN 0.596 nan 8.360 nan 0.000 0.450 102 S N 0.349 115.924 115.700 -0.208 0.000 2.348 102 S HA -0.175 4.295 4.470 -0.000 0.000 0.221 102 S C 2.243 176.290 174.600 -0.923 0.000 1.033 102 S CA 1.296 59.269 58.200 -0.378 0.000 1.010 102 S CB -0.476 62.586 63.200 -0.230 0.000 0.891 102 S HN 0.363 nan 8.310 nan 0.000 0.442 103 V N 1.523 120.910 119.914 -0.878 0.000 2.407 103 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 103 V C 1.936 177.556 176.094 -0.791 0.000 1.055 103 V CA 2.209 63.825 62.300 -1.140 0.000 1.049 103 V CB -0.710 30.583 31.823 -0.884 0.000 0.662 103 V HN 0.409 nan 8.190 nan 0.000 0.455 104 E N 1.108 121.004 120.200 -0.507 0.000 2.160 104 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 104 E C 2.318 178.789 176.600 -0.215 0.000 0.991 104 E CA 1.605 57.827 56.400 -0.296 0.000 0.810 104 E CB -0.253 29.329 29.700 -0.196 0.000 0.742 104 E HN 0.945 nan 8.360 nan 0.000 0.466 105 S N -0.179 115.364 115.700 -0.260 0.000 2.481 105 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 105 S C 0.518 175.175 174.600 0.095 0.000 0.996 105 S CA -0.070 58.077 58.200 -0.088 0.000 0.942 105 S CB -0.220 62.947 63.200 -0.055 0.000 0.768 105 S HN -0.027 nan 8.310 nan 0.000 0.520 106 F N 3.277 123.202 119.950 -0.040 0.000 2.506 106 F HA 0.370 4.897 4.527 -0.000 0.000 0.351 106 F C 0.773 176.566 175.800 -0.012 0.000 1.136 106 F CA -1.973 56.023 58.000 -0.007 0.000 1.298 106 F CB -0.377 38.541 39.000 -0.137 0.000 1.145 106 F HN 0.032 nan 8.300 nan 0.000 0.593 107 D N 2.104 122.648 120.400 0.240 0.000 2.525 107 D HA -0.047 4.593 4.640 -0.000 0.000 0.235 107 D C 1.300 177.654 176.300 0.090 0.000 1.137 107 D CA 0.237 54.315 54.000 0.129 0.000 0.868 107 D CB 0.571 41.440 40.800 0.114 0.000 1.180 107 D HN 0.365 nan 8.370 nan 0.000 0.465 108 E N 1.710 121.941 120.200 0.051 0.000 2.118 108 E HA -0.235 4.114 4.350 -0.000 0.000 0.195 108 E C 1.815 178.432 176.600 0.028 0.000 0.992 108 E CA 1.006 57.423 56.400 0.027 0.000 0.804 108 E CB -0.167 29.541 29.700 0.013 0.000 0.741 108 E HN 0.715 nan 8.360 nan 0.000 0.458 109 Q N 0.395 120.216 119.800 0.035 0.000 2.436 109 Q HA -0.095 4.245 4.340 -0.000 0.000 0.209 109 Q C 0.341 176.366 176.000 0.042 0.000 0.965 109 Q CA 1.075 56.898 55.803 0.033 0.000 0.910 109 Q CB 0.080 28.837 28.738 0.031 0.000 0.980 109 Q HN 0.005 nan 8.270 nan 0.000 0.491 110 D N 0.859 121.291 120.400 0.053 0.000 2.340 110 D HA 0.122 4.762 4.640 -0.000 0.000 0.220 110 D C -0.480 175.810 176.300 -0.017 0.000 1.039 110 D CA 0.493 54.524 54.000 0.051 0.000 0.866 110 D CB 0.377 41.250 40.800 0.122 0.000 0.913 110 D HN 0.238 nan 8.370 nan 0.000 0.523 111 K N 0.516 120.917 120.400 0.002 0.000 2.376 111 K HA 0.550 4.870 4.320 -0.000 0.000 0.257 111 K C -0.543 176.078 176.600 0.036 0.000 0.939 111 K CA -0.469 55.826 56.287 0.013 0.000 0.809 111 K CB 2.608 35.118 32.500 0.018 0.000 1.121 111 K HN -0.155 nan 8.250 nan 0.000 0.425 112 I N 2.583 123.180 120.570 0.044 0.000 2.474 112 I HA 0.398 4.568 4.170 -0.000 0.000 0.294 112 I C -0.127 176.013 176.117 0.038 0.000 1.005 112 I CA -1.171 60.156 61.300 0.045 0.000 1.113 112 I CB 1.530 39.567 38.000 0.061 0.000 1.289 112 I HN 0.267 nan 8.210 nan 0.000 0.436 113 R N 3.708 124.218 120.500 0.015 0.000 2.297 113 R HA 0.786 5.126 4.340 -0.000 0.000 0.308 113 R C 0.041 176.346 176.300 0.009 0.000 1.029 113 R CA -0.429 55.647 56.100 -0.041 0.000 0.929 113 R CB 1.029 31.292 30.300 -0.061 0.000 1.046 113 R HN 0.991 nan 8.270 nan 0.000 0.461 114 G N 1.855 110.575 108.800 -0.133 0.000 2.351 114 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.353 114 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.353 114 G C -1.488 173.242 174.900 -0.284 0.000 1.358 114 G CA -1.081 43.948 45.100 -0.118 0.000 0.995 114 G HN 0.279 nan 8.290 nan 0.000 0.611 115 F N 1.380 121.320 119.950 -0.018 0.000 2.411 115 F HA 0.619 5.146 4.527 -0.000 0.000 0.355 115 F C 1.095 176.861 175.800 -0.056 0.000 1.117 115 F CA 0.413 58.393 58.000 -0.034 0.000 1.139 115 F CB 1.759 40.742 39.000 -0.029 0.000 1.120 115 F HN 0.748 nan 8.300 nan 0.000 0.493 116 A N 5.058 127.936 122.820 0.097 0.000 2.304 116 A HA 0.752 5.072 4.320 -0.000 0.000 0.301 116 A C -0.524 177.067 177.584 0.011 0.000 1.132 116 A CA -0.630 51.407 52.037 -0.001 0.000 0.819 116 A CB 0.721 19.679 19.000 -0.071 0.000 1.094 116 A HN 0.813 nan 8.150 nan 0.000 0.492 117 K N 0.930 121.306 120.400 -0.040 0.000 2.532 117 K HA 0.600 4.920 4.320 -0.000 0.000 0.265 117 K C -1.688 174.890 176.600 -0.038 0.000 0.948 117 K CA -0.648 55.647 56.287 0.014 0.000 0.842 117 K CB 1.182 33.715 32.500 0.055 0.000 1.392 117 K HN 0.317 nan 8.250 nan 0.000 0.436 118 F N 2.426 122.381 119.950 0.008 0.000 2.467 118 F HA 0.171 4.698 4.527 -0.000 0.000 0.362 118 F C 1.353 177.155 175.800 0.004 0.000 1.090 118 F CA -0.367 57.637 58.000 0.006 0.000 1.202 118 F CB 0.739 39.735 39.000 -0.005 0.000 1.113 118 F HN 0.395 nan 8.300 nan 0.000 0.541 119 L N 1.392 122.705 121.223 0.150 0.000 2.253 119 L HA 0.077 4.417 4.340 -0.000 0.000 0.205 119 L C 0.071 177.017 176.870 0.127 0.000 1.078 119 L CA 0.446 55.350 54.840 0.107 0.000 0.805 119 L CB -0.212 41.883 42.059 0.059 0.000 0.963 119 L HN 0.661 nan 8.230 nan 0.000 0.459 120 D N -2.990 117.514 120.400 0.173 0.000 2.838 120 D HA 0.033 4.673 4.640 -0.000 0.000 0.334 120 D C 0.154 176.596 176.300 0.237 0.000 1.315 120 D CA -0.662 53.432 54.000 0.157 0.000 0.917 120 D CB 0.341 41.209 40.800 0.113 0.000 1.435 120 D HN -0.148 nan 8.370 nan 0.000 0.517 121 E N -1.501 118.787 120.200 0.147 0.000 2.409 121 E HA -0.098 4.252 4.350 -0.000 0.000 0.198 121 E C 0.502 177.163 176.600 0.102 0.000 1.024 121 E CA 0.709 57.176 56.400 0.112 0.000 0.861 121 E CB -0.017 29.682 29.700 -0.002 0.000 0.788 121 E HN 0.345 nan 8.360 nan 0.000 0.521 122 H N -1.028 118.178 119.070 0.227 0.000 3.058 122 H HA 0.127 4.683 4.556 -0.000 0.000 0.266 122 H C 0.120 175.485 175.328 0.062 0.000 1.135 122 H CA 0.496 56.616 56.048 0.120 0.000 1.174 122 H CB 1.321 31.084 29.762 0.002 0.000 1.581 122 H HN -0.012 nan 8.280 nan 0.000 0.553 123 T N 0.712 115.361 114.554 0.158 0.000 2.881 123 T HA 0.563 4.913 4.350 -0.000 0.000 0.290 123 T C -0.815 173.868 174.700 -0.029 0.000 1.000 123 T CA -0.658 61.477 62.100 0.058 0.000 0.978 123 T CB 0.983 69.887 68.868 0.061 0.000 0.997 123 T HN 0.021 nan 8.240 nan 0.000 0.443 124 L N 3.528 124.688 121.223 -0.104 0.000 2.334 124 L HA 0.636 4.976 4.340 -0.000 0.000 0.273 124 L C -0.020 176.791 176.870 -0.100 0.000 1.013 124 L CA -1.057 53.672 54.840 -0.184 0.000 0.816 124 L CB 2.045 43.932 42.059 -0.287 0.000 1.278 124 L HN 0.661 nan 8.230 nan 0.000 0.431 125 Q N 1.582 121.328 119.800 -0.090 0.000 2.333 125 Q HA 0.490 4.830 4.340 -0.000 0.000 0.265 125 Q C -1.569 174.369 176.000 -0.103 0.000 0.989 125 Q CA -0.597 55.159 55.803 -0.079 0.000 0.842 125 Q CB 2.009 30.716 28.738 -0.053 0.000 1.262 125 Q HN 0.473 nan 8.270 nan 0.000 0.451 126 V N 5.632 125.453 119.914 -0.155 0.000 2.333 126 V HA 0.179 4.299 4.120 -0.000 0.000 0.274 126 V C 0.110 175.938 176.094 -0.444 0.000 1.028 126 V CA -0.399 61.778 62.300 -0.204 0.000 0.851 126 V CB 0.763 32.518 31.823 -0.113 0.000 1.000 126 V HN 1.035 nan 8.190 nan 0.000 0.456 127 D N 4.206 124.470 120.400 -0.226 0.000 3.750 127 D HA -0.264 4.376 4.640 -0.000 0.000 0.149 127 D C 0.831 177.005 176.300 -0.210 0.000 0.867 127 D CA 2.197 56.092 54.000 -0.176 0.000 1.010 127 D CB -0.357 40.363 40.800 -0.135 0.000 0.462 127 D HN 0.924 nan 8.370 nan 0.000 0.436 128 D N -0.534 119.732 120.400 -0.222 0.000 2.563 128 D HA 0.094 4.734 4.640 -0.000 0.000 0.237 128 D C 0.841 177.103 176.300 -0.063 0.000 1.282 128 D CA 0.259 54.195 54.000 -0.106 0.000 0.816 128 D CB -0.651 40.137 40.800 -0.019 0.000 1.066 128 D HN 0.700 nan 8.370 nan 0.000 0.501 129 H N -2.102 116.974 119.070 0.010 0.000 3.017 129 H HA 0.494 5.050 4.556 -0.000 0.000 0.255 129 H C -0.226 175.104 175.328 0.003 0.000 0.990 129 H CA -0.245 55.807 56.048 0.006 0.000 1.205 129 H CB 0.417 30.181 29.762 0.004 0.000 1.460 129 H HN -0.085 nan 8.280 nan 0.000 0.478 130 S N 0.468 116.155 115.700 -0.021 0.000 2.540 130 S HA 0.435 4.905 4.470 -0.000 0.000 0.275 130 S C -1.172 173.413 174.600 -0.026 0.000 1.123 130 S CA -0.974 57.269 58.200 0.071 0.000 0.907 130 S CB 2.709 66.040 63.200 0.218 0.000 1.081 130 S HN 0.354 nan 8.310 nan 0.000 0.476 131 Q N 1.337 121.137 119.800 0.001 0.000 2.340 131 Q HA 0.642 4.982 4.340 -0.000 0.000 0.268 131 Q C -1.368 174.631 176.000 -0.002 0.000 1.031 131 Q CA -0.762 55.033 55.803 -0.012 0.000 0.804 131 Q CB 2.317 31.051 28.738 -0.006 0.000 1.286 131 Q HN 0.457 nan 8.270 nan 0.000 0.448 132 V N 4.232 124.137 119.914 -0.015 0.000 2.409 132 V HA 0.418 4.538 4.120 -0.000 0.000 0.291 132 V C -0.318 175.774 176.094 -0.004 0.000 1.020 132 V CA -0.571 61.724 62.300 -0.009 0.000 0.848 132 V CB 1.312 33.123 31.823 -0.020 0.000 0.990 132 V HN 0.686 nan 8.190 nan 0.000 0.430 133 I N 4.683 125.257 120.570 0.007 0.000 2.297 133 I HA 0.625 4.795 4.170 -0.000 0.000 0.291 133 I C 0.488 176.617 176.117 0.019 0.000 1.033 133 I CA -0.033 61.277 61.300 0.017 0.000 1.253 133 I CB 1.148 39.148 38.000 0.001 0.000 1.396 133 I HN 0.682 nan 8.210 nan 0.000 0.476 134 A N 6.149 129.005 122.820 0.059 0.000 2.318 134 A HA 0.473 4.793 4.320 -0.000 0.000 0.317 134 A C 0.654 178.319 177.584 0.136 0.000 1.159 134 A CA -0.710 51.371 52.037 0.073 0.000 0.799 134 A CB 1.084 20.126 19.000 0.070 0.000 1.194 134 A HN 0.782 nan 8.150 nan 0.000 0.479 135 K N 0.489 120.912 120.400 0.039 0.000 2.097 135 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 135 K C 0.118 176.731 176.600 0.021 0.000 1.050 135 K CA 1.158 57.429 56.287 -0.026 0.000 0.938 135 K CB 0.009 32.470 32.500 -0.065 0.000 0.718 135 K HN 0.637 nan 8.250 nan 0.000 0.442 136 R N -0.085 120.458 120.500 0.071 0.000 2.686 136 R HA 0.481 4.821 4.340 -0.000 0.000 0.283 136 R C -1.090 175.330 176.300 0.199 0.000 0.978 136 R CA -0.330 55.857 56.100 0.144 0.000 0.897 136 R CB 1.777 32.146 30.300 0.115 0.000 1.192 136 R HN -0.053 nan 8.270 nan 0.000 0.457 137 I N 1.833 122.572 120.570 0.283 0.000 2.498 137 I HA 0.457 4.627 4.170 -0.000 0.000 0.290 137 I C -0.784 175.517 176.117 0.306 0.000 1.032 137 I CA -1.233 60.207 61.300 0.234 0.000 1.073 137 I CB 2.320 40.453 38.000 0.222 0.000 1.251 137 I HN 0.164 nan 8.210 nan 0.000 0.426 138 V N 6.786 126.826 119.914 0.210 0.000 2.384 138 V HA 0.425 4.545 4.120 -0.000 0.000 0.287 138 V C 0.051 176.236 176.094 0.152 0.000 1.020 138 V CA -0.488 61.932 62.300 0.200 0.000 0.850 138 V CB 1.756 33.637 31.823 0.097 0.000 0.987 138 V HN 0.467 nan 8.190 nan 0.000 0.436 139 I N 4.351 125.017 120.570 0.160 0.000 2.301 139 I HA 0.549 4.719 4.170 -0.000 0.000 0.292 139 I C 0.628 176.787 176.117 0.069 0.000 1.046 139 I CA 0.033 61.409 61.300 0.126 0.000 1.282 139 I CB 1.312 39.396 38.000 0.140 0.000 1.409 139 I HN 0.715 nan 8.210 nan 0.000 0.484 140 A N 3.646 126.502 122.820 0.061 0.000 2.992 140 A HA 0.247 4.567 4.320 -0.000 0.000 0.263 140 A C 0.863 178.474 177.584 0.046 0.000 0.928 140 A CA -0.345 51.718 52.037 0.042 0.000 1.061 140 A CB -0.350 18.678 19.000 0.047 0.000 1.173 140 A HN 0.710 nan 8.150 nan 0.000 0.482 141 T N -2.880 111.703 114.554 0.049 0.000 3.129 141 T HA 0.452 4.802 4.350 -0.000 0.000 0.251 141 T C 1.247 175.978 174.700 0.052 0.000 1.117 141 T CA 0.840 62.976 62.100 0.060 0.000 1.034 141 T CB -0.260 68.654 68.868 0.077 0.000 0.968 141 T HN 2.007 nan 8.240 nan 0.000 0.526 142 G N 1.796 110.618 108.800 0.036 0.000 2.645 142 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.246 142 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.246 142 G C -0.178 174.739 174.900 0.028 0.000 1.322 142 G CA -0.291 44.829 45.100 0.033 0.000 0.898 142 G HN 1.444 nan 8.290 nan 0.000 0.573 143 S N -0.971 114.748 115.700 0.031 0.000 2.638 143 S HA 0.892 5.362 4.470 -0.000 0.000 0.302 143 S C -0.157 174.462 174.600 0.032 0.000 1.096 143 S CA 0.098 58.314 58.200 0.027 0.000 0.953 143 S CB 2.350 65.567 63.200 0.028 0.000 1.107 143 S HN 1.517 nan 8.310 nan 0.000 0.503 144 R N -0.892 119.622 120.500 0.022 0.000 2.854 144 R HA 0.764 5.104 4.340 -0.000 0.000 0.271 144 R C -3.379 172.935 176.300 0.023 0.000 0.994 144 R CA -2.301 53.814 56.100 0.025 0.000 0.945 144 R CB 0.374 30.680 30.300 0.010 0.000 1.194 144 R HN 0.295 nan 8.270 nan 0.000 0.476 145 P HA 0.135 nan 4.420 nan 0.000 0.268 145 P C -1.202 176.111 177.300 0.021 0.000 1.208 145 P CA -0.153 62.985 63.100 0.063 0.000 0.777 145 P CB 0.516 32.279 31.700 0.106 0.000 0.875 146 N N 0.344 119.055 118.700 0.019 0.000 2.708 146 N HA 0.584 5.324 4.740 -0.000 0.000 0.257 146 N C -1.917 173.558 175.510 -0.057 0.000 1.373 146 N CA -0.637 52.311 53.050 -0.171 0.000 0.843 146 N CB 1.192 39.580 38.487 -0.164 0.000 1.503 146 N HN 0.418 nan 8.380 nan 0.000 0.504 147 Y N -1.669 118.579 120.300 -0.087 0.000 2.592 147 Y HA 0.663 5.213 4.550 -0.000 0.000 0.334 147 Y C -2.753 173.042 175.900 -0.175 0.000 1.136 147 Y CA -1.848 56.164 58.100 -0.146 0.000 1.042 147 Y CB 0.021 38.355 38.460 -0.210 0.000 1.325 147 Y HN 0.310 nan 8.280 nan 0.000 0.457 148 P HA 0.085 nan 4.420 nan 0.000 0.272 148 P C 0.251 177.482 177.300 -0.115 0.000 1.240 148 P CA -0.039 63.006 63.100 -0.092 0.000 0.791 148 P CB 1.486 33.165 31.700 -0.036 0.000 0.978 149 E N 0.861 121.053 120.200 -0.015 0.000 2.118 149 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 149 E C 1.649 178.258 176.600 0.015 0.000 0.992 149 E CA 1.495 57.909 56.400 0.022 0.000 0.804 149 E CB -0.976 28.754 29.700 0.050 0.000 0.741 149 E HN 0.579 nan 8.360 nan 0.000 0.458 150 F N -0.785 119.167 119.950 0.003 0.000 2.161 150 F HA -0.121 4.406 4.527 -0.000 0.000 0.300 150 F C 1.694 177.435 175.800 -0.098 0.000 1.089 150 F CA 0.581 58.554 58.000 -0.045 0.000 1.282 150 F CB -0.698 38.265 39.000 -0.061 0.000 1.010 150 F HN 0.007 nan 8.300 nan 0.000 0.485 151 L N 1.262 122.012 121.223 -0.789 0.000 2.265 151 L HA 0.032 4.372 4.340 -0.000 0.000 0.215 151 L C 2.635 179.273 176.870 -0.386 0.000 1.117 151 L CA 1.187 55.620 54.840 -0.680 0.000 0.782 151 L CB -1.810 39.739 42.059 -0.851 0.000 0.914 151 L HN 0.396 nan 8.230 nan 0.000 0.441 152 A N -0.768 121.952 122.820 -0.167 0.000 2.019 152 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 152 A C 2.398 179.946 177.584 -0.059 0.000 1.164 152 A CA 1.338 53.346 52.037 -0.048 0.000 0.644 152 A CB -0.599 18.471 19.000 0.116 0.000 0.805 152 A HN 0.374 nan 8.150 nan 0.000 0.449 153 A N -0.336 122.457 122.820 -0.044 0.000 2.178 153 A HA 0.256 4.576 4.320 -0.000 0.000 0.218 153 A C 2.205 179.768 177.584 -0.035 0.000 1.157 153 A CA 1.450 53.475 52.037 -0.019 0.000 0.689 153 A CB -0.677 18.332 19.000 0.015 0.000 0.787 153 A HN 0.992 nan 8.150 nan 0.000 0.465 154 A N -1.099 121.673 122.820 -0.081 0.000 2.121 154 A HA 0.355 4.675 4.320 -0.000 0.000 0.218 154 A C 2.052 179.606 177.584 -0.049 0.000 1.154 154 A CA 1.548 53.544 52.037 -0.067 0.000 0.679 154 A CB -1.121 17.814 19.000 -0.108 0.000 0.795 154 A HN 1.873 nan 8.150 nan 0.000 0.458 155 G N -0.254 108.511 108.800 -0.057 0.000 2.622 155 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.307 155 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.307 155 G C 1.432 176.321 174.900 -0.019 0.000 1.226 155 G CA 1.816 46.898 45.100 -0.029 0.000 0.997 155 G HN 1.593 nan 8.290 nan 0.000 0.551 156 S N 0.249 115.952 115.700 0.004 0.000 2.522 156 S HA 0.106 4.576 4.470 -0.000 0.000 0.227 156 S C 1.750 176.398 174.600 0.080 0.000 0.986 156 S CA 1.406 59.623 58.200 0.029 0.000 0.929 156 S CB 0.019 63.236 63.200 0.029 0.000 0.769 156 S HN 0.691 nan 8.310 nan 0.000 0.529 157 R N 0.566 121.110 120.500 0.073 0.000 2.515 157 R HA 0.418 4.758 4.340 -0.000 0.000 0.294 157 R C -0.237 176.182 176.300 0.199 0.000 1.021 157 R CA -0.184 56.031 56.100 0.193 0.000 1.081 157 R CB 0.058 30.349 30.300 -0.015 0.000 1.263 157 R HN 0.408 nan 8.270 nan 0.000 0.557 158 L N 1.975 123.222 121.223 0.040 0.000 2.260 158 L HA 0.283 4.623 4.340 -0.000 0.000 0.289 158 L C -1.035 175.783 176.870 -0.088 0.000 1.057 158 L CA -0.688 54.101 54.840 -0.084 0.000 0.811 158 L CB 0.544 42.457 42.059 -0.245 0.000 1.184 158 L HN -0.056 nan 8.230 nan 0.000 0.429 159 L N 4.445 125.605 121.223 -0.104 0.000 2.334 159 L HA 0.673 5.012 4.340 -0.000 0.000 0.275 159 L C 0.452 177.233 176.870 -0.147 0.000 1.036 159 L CA -0.114 54.630 54.840 -0.160 0.000 0.807 159 L CB 1.832 43.749 42.059 -0.236 0.000 1.231 159 L HN 0.759 nan 8.230 nan 0.000 0.438 160 T N -2.102 112.372 114.554 -0.134 0.000 2.838 160 T HA 0.284 4.634 4.350 -0.000 0.000 0.292 160 T C 0.879 175.503 174.700 -0.127 0.000 1.113 160 T CA -0.480 61.567 62.100 -0.087 0.000 1.008 160 T CB 1.053 69.916 68.868 -0.008 0.000 1.259 160 T HN 0.590 nan 8.240 nan 0.000 0.520 161 N N 0.613 119.269 118.700 -0.074 0.000 2.272 161 N HA -0.179 4.561 4.740 -0.000 0.000 0.185 161 N C 0.624 176.153 175.510 0.032 0.000 1.014 161 N CA 1.432 54.453 53.050 -0.047 0.000 0.870 161 N CB -0.666 37.893 38.487 0.120 0.000 0.975 161 N HN 0.592 nan 8.380 nan 0.000 0.433 162 D N 1.086 121.501 120.400 0.025 0.000 2.221 162 D HA -0.124 4.516 4.640 -0.000 0.000 0.204 162 D C 1.064 177.375 176.300 0.018 0.000 0.982 162 D CA 1.182 55.209 54.000 0.044 0.000 0.857 162 D CB -0.110 40.712 40.800 0.037 0.000 0.934 162 D HN 0.689 nan 8.370 nan 0.000 0.475 163 N N -0.675 117.994 118.700 -0.052 0.000 2.168 163 N HA -0.031 4.709 4.740 -0.000 0.000 0.216 163 N C 1.452 176.861 175.510 -0.169 0.000 1.259 163 N CA -0.187 52.816 53.050 -0.078 0.000 0.902 163 N CB -0.433 38.008 38.487 -0.077 0.000 1.079 163 N HN 0.053 nan 8.380 nan 0.000 0.507 164 L N 0.311 121.349 121.223 -0.309 0.000 2.012 164 L HA 0.151 4.491 4.340 -0.000 0.000 0.210 164 L C 1.096 177.717 176.870 -0.414 0.000 1.073 164 L CA 1.765 56.310 54.840 -0.492 0.000 0.748 164 L CB -0.720 40.876 42.059 -0.773 0.000 0.891 164 L HN 0.028 nan 8.230 nan 0.000 0.431 165 F N -0.291 119.622 119.950 -0.063 0.000 2.748 165 F HA 0.069 4.596 4.527 -0.000 0.000 0.299 165 F C 1.986 177.763 175.800 -0.038 0.000 1.154 165 F CA 0.190 58.164 58.000 -0.044 0.000 1.446 165 F CB -0.514 38.471 39.000 -0.025 0.000 1.112 165 F HN 0.164 nan 8.300 nan 0.000 0.584 166 E N 0.476 120.720 120.200 0.073 0.000 2.478 166 E HA 0.101 4.451 4.350 -0.000 0.000 0.194 166 E C 0.854 177.453 176.600 -0.001 0.000 1.045 166 E CA 0.078 56.501 56.400 0.038 0.000 0.868 166 E CB -0.201 29.513 29.700 0.023 0.000 0.885 166 E HN 0.337 nan 8.360 nan 0.000 0.505 167 L N 1.941 123.139 121.223 -0.042 0.000 2.514 167 L HA -0.006 4.334 4.340 -0.000 0.000 0.280 167 L C 1.730 178.597 176.870 -0.006 0.000 1.223 167 L CA 0.169 54.979 54.840 -0.051 0.000 0.864 167 L CB 0.232 42.224 42.059 -0.113 0.000 1.118 167 L HN 0.045 nan 8.230 nan 0.000 0.494 168 N N 0.282 118.986 118.700 0.006 0.000 2.446 168 N HA -0.061 4.679 4.740 -0.000 0.000 0.179 168 N C -0.169 175.353 175.510 0.020 0.000 1.054 168 N CA 0.432 53.492 53.050 0.017 0.000 0.905 168 N CB 0.452 38.952 38.487 0.021 0.000 0.973 168 N HN 0.641 nan 8.380 nan 0.000 0.448 169 D N -0.700 119.713 120.400 0.022 0.000 2.583 169 D HA 0.303 4.943 4.640 -0.000 0.000 0.248 169 D C -0.948 175.367 176.300 0.025 0.000 1.209 169 D CA -0.529 53.488 54.000 0.028 0.000 0.848 169 D CB 1.548 42.371 40.800 0.038 0.000 1.431 169 D HN -0.149 nan 8.370 nan 0.000 0.436 170 L N 2.264 123.503 121.223 0.028 0.000 2.426 170 L HA 0.342 4.682 4.340 -0.000 0.000 0.271 170 L C -1.594 175.312 176.870 0.060 0.000 1.169 170 L CA -1.200 53.655 54.840 0.025 0.000 0.836 170 L CB 0.658 42.731 42.059 0.023 0.000 1.112 170 L HN 0.311 nan 8.230 nan 0.000 0.465 171 P HA 0.124 nan 4.420 nan 0.000 0.274 171 P C -0.366 177.005 177.300 0.118 0.000 1.246 171 P CA -0.515 62.690 63.100 0.174 0.000 0.795 171 P CB 0.831 32.707 31.700 0.293 0.000 1.006 172 K N -0.211 120.256 120.400 0.112 0.000 2.167 172 K HA 0.070 4.390 4.320 -0.000 0.000 0.203 172 K C 0.861 177.511 176.600 0.083 0.000 1.052 172 K CA 1.057 57.386 56.287 0.069 0.000 0.956 172 K CB -0.305 32.217 32.500 0.037 0.000 0.735 172 K HN 0.695 nan 8.250 nan 0.000 0.451 173 S N -0.780 115.002 115.700 0.137 0.000 2.535 173 S HA 0.524 4.994 4.470 -0.000 0.000 0.272 173 S C -0.899 173.903 174.600 0.337 0.000 1.149 173 S CA -0.990 57.337 58.200 0.210 0.000 0.888 173 S CB 2.045 65.323 63.200 0.129 0.000 1.110 173 S HN -0.176 nan 8.310 nan 0.000 0.463 174 V N 1.423 121.551 119.914 0.358 0.000 2.668 174 V HA 0.805 4.925 4.120 -0.000 0.000 0.304 174 V C 0.050 176.069 176.094 -0.124 0.000 1.071 174 V CA -0.485 61.925 62.300 0.183 0.000 0.894 174 V CB 1.698 33.556 31.823 0.059 0.000 1.008 174 V HN 1.355 nan 8.190 nan 0.000 0.425 175 A N 4.730 127.246 122.820 -0.506 0.000 2.269 175 A HA 0.727 5.047 4.320 -0.000 0.000 0.302 175 A C -0.380 177.052 177.584 -0.253 0.000 1.266 175 A CA -0.320 51.270 52.037 -0.746 0.000 0.894 175 A CB 0.553 19.006 19.000 -0.911 0.000 1.147 175 A HN 0.736 nan 8.150 nan 0.000 0.537 176 V N 3.469 123.178 119.914 -0.341 0.000 2.407 176 V HA 0.376 4.496 4.120 -0.000 0.000 0.278 176 V C -0.641 175.299 176.094 -0.257 0.000 1.037 176 V CA -0.037 62.154 62.300 -0.182 0.000 0.900 176 V CB 0.491 32.192 31.823 -0.203 0.000 0.983 176 V HN 0.689 nan 8.190 nan 0.000 0.459 177 F N 2.516 122.497 119.950 0.051 0.000 2.444 177 F HA 0.770 5.297 4.527 -0.000 0.000 0.342 177 F C 0.694 176.549 175.800 0.093 0.000 1.121 177 F CA -0.259 57.824 58.000 0.138 0.000 0.997 177 F CB 2.043 41.123 39.000 0.132 0.000 1.130 177 F HN 0.733 nan 8.300 nan 0.000 0.454 178 G N 4.441 113.387 108.800 0.243 0.000 3.306 178 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.672 178 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.672 178 G C -2.719 172.243 174.900 0.103 0.000 1.212 178 G CA -1.118 44.087 45.100 0.175 0.000 1.150 178 G HN 0.409 nan 8.290 nan 0.000 0.509 179 P HA 0.207 nan 4.420 nan 0.000 0.255 179 P C 1.258 178.593 177.300 0.058 0.000 1.357 179 P CA 0.927 64.101 63.100 0.123 0.000 0.839 179 P CB 0.439 32.354 31.700 0.358 0.000 1.356 180 G N 0.026 108.855 108.800 0.048 0.000 2.510 180 G HA2 0.238 4.198 3.960 -0.000 0.000 0.280 180 G HA3 0.238 4.198 3.960 -0.000 0.000 0.280 180 G C 1.146 176.058 174.900 0.020 0.000 1.386 180 G CA -0.396 44.735 45.100 0.051 0.000 1.047 180 G HN -0.116 nan 8.290 nan 0.000 0.527 181 V N 0.157 120.096 119.914 0.042 0.000 2.219 181 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 181 V C 2.832 178.942 176.094 0.026 0.000 1.053 181 V CA 2.109 64.435 62.300 0.043 0.000 1.009 181 V CB -0.876 30.985 31.823 0.063 0.000 0.636 181 V HN 0.568 nan 8.190 nan 0.000 0.445 182 I N 0.656 121.247 120.570 0.035 0.000 2.142 182 I HA -0.179 3.991 4.170 -0.000 0.000 0.240 182 I C 2.668 178.769 176.117 -0.027 0.000 1.078 182 I CA 1.873 63.191 61.300 0.029 0.000 1.343 182 I CB -1.056 36.972 38.000 0.048 0.000 1.046 182 I HN 0.429 nan 8.210 nan 0.000 0.405 183 G N 0.842 109.616 108.800 -0.043 0.000 2.442 183 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 183 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 183 G C 1.556 176.332 174.900 -0.207 0.000 1.141 183 G CA 0.524 45.564 45.100 -0.099 0.000 0.763 183 G HN 0.144 nan 8.290 nan 0.000 0.554 184 L N 0.494 121.577 121.223 -0.233 0.000 2.131 184 L HA 0.147 4.487 4.340 -0.000 0.000 0.206 184 L C 2.670 179.339 176.870 -0.336 0.000 1.087 184 L CA 1.192 55.799 54.840 -0.389 0.000 0.767 184 L CB -0.999 40.817 42.059 -0.404 0.000 0.917 184 L HN 0.335 nan 8.230 nan 0.000 0.441 185 E N -0.971 119.130 120.200 -0.165 0.000 2.072 185 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 185 E C 2.022 178.546 176.600 -0.128 0.000 0.985 185 E CA 0.788 57.138 56.400 -0.084 0.000 0.801 185 E CB 0.047 29.772 29.700 0.042 0.000 0.750 185 E HN 0.189 nan 8.360 nan 0.000 0.452 186 L N -0.113 121.030 121.223 -0.133 0.000 2.127 186 L HA 0.029 4.369 4.340 -0.000 0.000 0.203 186 L C 2.356 179.079 176.870 -0.244 0.000 1.080 186 L CA 1.635 56.392 54.840 -0.138 0.000 0.768 186 L CB -1.241 40.754 42.059 -0.106 0.000 0.924 186 L HN 0.120 nan 8.230 nan 0.000 0.444 187 G N -1.363 107.235 108.800 -0.337 0.000 2.421 187 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.216 187 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.216 187 G C 1.518 175.988 174.900 -0.718 0.000 1.171 187 G CA 0.767 45.587 45.100 -0.467 0.000 0.775 187 G HN 0.433 nan 8.290 nan 0.000 0.543 188 Q N 0.107 119.368 119.800 -0.899 0.000 2.084 188 Q HA -0.019 4.321 4.340 -0.000 0.000 0.202 188 Q C 2.805 178.516 176.000 -0.482 0.000 0.978 188 Q CA 1.543 56.763 55.803 -0.972 0.000 0.844 188 Q CB -0.306 28.008 28.738 -0.706 0.000 0.898 188 Q HN 0.409 nan 8.270 nan 0.000 0.426 189 A N 0.664 123.300 122.820 -0.307 0.000 1.902 189 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 189 A C 2.039 179.531 177.584 -0.154 0.000 1.181 189 A CA 1.118 53.051 52.037 -0.174 0.000 0.623 189 A CB -0.655 18.291 19.000 -0.090 0.000 0.818 189 A HN 0.444 nan 8.150 nan 0.000 0.443 190 L N -0.879 120.234 121.223 -0.183 0.000 2.017 190 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 190 L C 2.929 179.727 176.870 -0.121 0.000 1.073 190 L CA 1.531 56.293 54.840 -0.130 0.000 0.745 190 L CB -0.511 41.468 42.059 -0.133 0.000 0.894 190 L HN 0.492 nan 8.230 nan 0.000 0.432 191 S N -0.007 115.570 115.700 -0.205 0.000 2.370 191 S HA -0.206 4.264 4.470 -0.000 0.000 0.226 191 S C 2.082 176.643 174.600 -0.065 0.000 1.033 191 S CA 1.410 59.526 58.200 -0.140 0.000 1.011 191 S CB -0.125 62.932 63.200 -0.238 0.000 0.852 191 S HN 0.331 nan 8.310 nan 0.000 0.457 192 R N -0.157 120.279 120.500 -0.106 0.000 2.237 192 R HA 0.101 4.441 4.340 -0.000 0.000 0.219 192 R C 0.961 177.284 176.300 0.039 0.000 1.080 192 R CA 0.488 56.581 56.100 -0.012 0.000 0.995 192 R CB -0.097 30.157 30.300 -0.076 0.000 0.875 192 R HN 0.297 nan 8.270 nan 0.000 0.462 193 L N -0.342 120.880 121.223 -0.000 0.000 2.629 193 L HA 0.251 4.591 4.340 -0.000 0.000 0.230 193 L C 1.056 177.941 176.870 0.025 0.000 1.151 193 L CA 0.776 55.625 54.840 0.015 0.000 0.924 193 L CB -0.074 41.984 42.059 -0.001 0.000 1.137 193 L HN 0.420 nan 8.230 nan 0.000 0.457 194 G N -0.722 108.098 108.800 0.034 0.000 2.159 194 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.256 194 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.256 194 G C 0.369 175.291 174.900 0.036 0.000 0.977 194 G CA 0.273 45.398 45.100 0.042 0.000 0.652 194 G HN 0.142 nan 8.290 nan 0.000 0.531 195 V N 1.772 121.701 119.914 0.024 0.000 2.614 195 V HA 0.370 4.490 4.120 -0.000 0.000 0.291 195 V C 1.316 177.438 176.094 0.048 0.000 1.049 195 V CA -0.361 61.960 62.300 0.035 0.000 1.038 195 V CB 1.371 33.205 31.823 0.019 0.000 0.980 195 V HN 0.314 nan 8.190 nan 0.000 0.481 196 I N 5.796 126.409 120.570 0.072 0.000 2.505 196 I HA 0.248 4.418 4.170 -0.000 0.000 0.287 196 I C 0.027 176.246 176.117 0.171 0.000 1.104 196 I CA 0.324 61.681 61.300 0.094 0.000 1.387 196 I CB 0.711 38.739 38.000 0.047 0.000 1.404 196 I HN 0.545 nan 8.210 nan 0.000 0.528 197 V N 4.478 124.478 119.914 0.144 0.000 2.735 197 V HA 0.623 4.743 4.120 -0.000 0.000 0.310 197 V C -0.769 175.390 176.094 0.108 0.000 1.061 197 V CA -0.756 61.609 62.300 0.108 0.000 0.913 197 V CB 2.068 33.849 31.823 -0.070 0.000 1.005 197 V HN 0.652 nan 8.190 nan 0.000 0.428 198 K N 3.533 123.905 120.400 -0.047 0.000 2.316 198 K HA 0.797 5.117 4.320 -0.000 0.000 0.251 198 K C -1.520 174.736 176.600 -0.574 0.000 0.934 198 K CA -0.832 55.285 56.287 -0.283 0.000 0.802 198 K CB 2.670 34.819 32.500 -0.585 0.000 1.171 198 K HN 0.654 nan 8.250 nan 0.000 0.426 199 V N 3.453 123.103 119.914 -0.439 0.000 2.459 199 V HA 0.478 4.598 4.120 -0.000 0.000 0.295 199 V C -0.970 174.843 176.094 -0.468 0.000 1.029 199 V CA -0.793 61.274 62.300 -0.388 0.000 0.874 199 V CB 0.603 32.359 31.823 -0.112 0.000 0.985 199 V HN 0.539 nan 8.190 nan 0.000 0.438 200 F N 2.334 122.194 119.950 -0.151 0.000 2.507 200 F HA 0.843 5.370 4.527 -0.000 0.000 0.325 200 F C 0.724 176.584 175.800 0.100 0.000 1.116 200 F CA -0.451 57.508 58.000 -0.068 0.000 0.930 200 F CB 2.190 40.981 39.000 -0.350 0.000 1.146 200 F HN 0.633 nan 8.300 nan 0.000 0.447 201 G N 1.705 110.727 108.800 0.370 0.000 2.816 201 G HA2 0.538 4.498 3.960 -0.000 0.000 0.288 201 G HA3 0.538 4.498 3.960 -0.000 0.000 0.288 201 G C -0.209 174.840 174.900 0.249 0.000 1.334 201 G CA -0.627 44.663 45.100 0.315 0.000 0.978 201 G HN 0.609 nan 8.290 nan 0.000 0.493 202 R N -1.322 119.302 120.500 0.206 0.000 2.144 202 R HA 0.068 4.408 4.340 -0.000 0.000 0.195 202 R C 2.409 178.773 176.300 0.107 0.000 1.077 202 R CA 1.069 57.264 56.100 0.159 0.000 1.120 202 R CB 0.013 30.413 30.300 0.167 0.000 1.060 202 R HN 0.529 nan 8.270 nan 0.000 0.520 203 S N -1.007 114.757 115.700 0.106 0.000 2.603 203 S HA 0.155 4.625 4.470 -0.000 0.000 0.220 203 S C 1.268 175.902 174.600 0.057 0.000 0.967 203 S CA 0.549 58.795 58.200 0.077 0.000 0.920 203 S CB 0.813 64.062 63.200 0.081 0.000 0.773 203 S HN 0.611 nan 8.310 nan 0.000 0.529 204 G N 0.699 109.530 108.800 0.051 0.000 2.195 204 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.246 204 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.246 204 G C 0.229 175.161 174.900 0.053 0.000 0.984 204 G CA 0.073 45.187 45.100 0.023 0.000 0.633 204 G HN 0.612 nan 8.290 nan 0.000 0.525 205 S N -0.441 115.315 115.700 0.094 0.000 2.558 205 S HA 0.405 4.875 4.470 -0.000 0.000 0.291 205 S C 0.319 175.040 174.600 0.201 0.000 1.306 205 S CA 0.603 58.879 58.200 0.126 0.000 1.056 205 S CB 1.539 64.818 63.200 0.132 0.000 0.836 205 S HN 0.981 nan 8.310 nan 0.000 0.504 206 V N 3.125 123.154 119.914 0.192 0.000 2.445 206 V HA 0.616 4.736 4.120 -0.000 0.000 0.283 206 V C 0.508 176.710 176.094 0.179 0.000 1.014 206 V CA 0.074 62.536 62.300 0.269 0.000 0.852 206 V CB 0.128 32.107 31.823 0.260 0.000 1.021 206 V HN 1.269 nan 8.190 nan 0.000 0.435 207 A N 5.383 128.296 122.820 0.155 0.000 5.479 207 A HA -0.268 4.052 4.320 -0.000 0.000 0.301 207 A C 1.033 178.677 177.584 0.100 0.000 1.961 207 A CA 1.705 53.810 52.037 0.114 0.000 0.716 207 A CB -1.186 17.896 19.000 0.137 0.000 1.266 207 A HN 1.719 nan 8.150 nan 0.000 0.372 208 N N 0.298 119.051 118.700 0.089 0.000 2.328 208 N HA 0.392 5.132 4.740 -0.000 0.000 0.247 208 N C -0.203 175.351 175.510 0.073 0.000 1.165 208 N CA 0.163 53.258 53.050 0.075 0.000 0.873 208 N CB -0.464 38.061 38.487 0.064 0.000 1.125 208 N HN 0.679 nan 8.380 nan 0.000 0.513 209 L N 0.686 121.958 121.223 0.081 0.000 2.456 209 L HA 0.065 4.405 4.340 -0.000 0.000 0.272 209 L C 1.490 178.399 176.870 0.066 0.000 1.189 209 L CA 0.181 55.067 54.840 0.076 0.000 0.846 209 L CB 0.776 42.874 42.059 0.066 0.000 1.111 209 L HN 0.170 nan 8.230 nan 0.000 0.475 210 Q N 0.680 120.519 119.800 0.064 0.000 2.387 210 Q HA 0.003 4.343 4.340 -0.000 0.000 0.212 210 Q C 0.010 176.044 176.000 0.057 0.000 0.925 210 Q CA -0.011 55.821 55.803 0.049 0.000 0.901 210 Q CB 0.360 29.112 28.738 0.023 0.000 1.020 210 Q HN 0.671 nan 8.270 nan 0.000 0.545 211 D N 0.890 121.340 120.400 0.083 0.000 2.487 211 D HA -0.108 4.532 4.640 -0.000 0.000 0.243 211 D C 0.860 177.200 176.300 0.067 0.000 1.154 211 D CA 0.145 54.201 54.000 0.095 0.000 0.876 211 D CB 0.925 41.807 40.800 0.137 0.000 1.161 211 D HN 0.018 nan 8.370 nan 0.000 0.478 212 E N 3.361 123.596 120.200 0.058 0.000 2.058 212 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 212 E C 0.555 177.178 176.600 0.039 0.000 0.997 212 E CA 1.248 57.673 56.400 0.042 0.000 0.801 212 E CB -0.130 29.592 29.700 0.037 0.000 0.746 212 E HN 0.703 nan 8.360 nan 0.000 0.450 216 R N 0.843 121.333 120.500 -0.017 0.000 2.092 216 R HA -0.034 4.306 4.340 -0.000 0.000 0.231 216 R C 2.014 178.284 176.300 -0.050 0.000 1.119 216 R CA 1.457 57.535 56.100 -0.037 0.000 0.970 216 R CB -0.491 29.803 30.300 -0.010 0.000 0.864 216 R HN 0.304 nan 8.270 nan 0.000 0.440 217 Y N 1.325 121.550 120.300 -0.125 0.000 2.242 217 Y HA -0.139 4.411 4.550 -0.000 0.000 0.291 217 Y C 2.264 178.008 175.900 -0.261 0.000 1.137 217 Y CA 1.473 59.500 58.100 -0.122 0.000 1.181 217 Y CB -0.127 38.303 38.460 -0.051 0.000 0.989 217 Y HN 0.073 nan 8.280 nan 0.000 0.527 218 A N 0.029 122.613 122.820 -0.393 0.000 1.897 218 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 218 A C 2.189 179.444 177.584 -0.549 0.000 1.181 218 A CA 1.646 53.056 52.037 -1.046 0.000 0.620 218 A CB -0.832 17.390 19.000 -1.297 0.000 0.821 218 A HN 0.621 nan 8.150 nan 0.000 0.443 219 E N 0.022 120.119 120.200 -0.172 0.000 2.051 219 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 219 E C 2.100 178.636 176.600 -0.106 0.000 0.991 219 E CA 1.528 57.941 56.400 0.022 0.000 0.799 219 E CB -0.156 29.444 29.700 -0.166 0.000 0.748 219 E HN 0.589 nan 8.360 nan 0.000 0.449 220 K N -0.216 120.057 120.400 -0.212 0.000 2.032 220 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 220 K C 2.050 178.504 176.600 -0.243 0.000 1.048 220 K CA 1.908 58.059 56.287 -0.228 0.000 0.927 220 K CB -0.161 32.190 32.500 -0.249 0.000 0.712 220 K HN 0.122 nan 8.250 nan 0.000 0.441 221 T N 1.056 115.402 114.554 -0.345 0.000 2.674 221 T HA -0.126 4.224 4.350 -0.000 0.000 0.265 221 T C 1.616 176.243 174.700 -0.123 0.000 1.039 221 T CA 1.589 63.532 62.100 -0.263 0.000 1.150 221 T CB -0.407 68.347 68.868 -0.191 0.000 0.864 221 T HN 0.128 nan 8.240 nan 0.000 0.427 222 F N 2.283 122.186 119.950 -0.079 0.000 2.120 222 F HA -0.094 4.433 4.527 -0.000 0.000 0.300 222 F C 2.390 177.847 175.800 -0.572 0.000 1.095 222 F CA 0.368 58.176 58.000 -0.319 0.000 1.249 222 F CB -0.985 37.813 39.000 -0.336 0.000 0.995 222 F HN 0.198 nan 8.300 nan 0.000 0.480 223 N N 0.402 118.992 118.700 -0.183 0.000 2.520 223 N HA -0.146 4.594 4.740 -0.000 0.000 0.185 223 N C 1.400 176.831 175.510 -0.132 0.000 1.068 223 N CA 0.711 53.627 53.050 -0.224 0.000 0.911 223 N CB -0.257 38.109 38.487 -0.201 0.000 0.961 223 N HN 0.493 nan 8.380 nan 0.000 0.446 224 E N 0.291 120.440 120.200 -0.085 0.000 2.409 224 E HA -0.102 4.248 4.350 -0.000 0.000 0.198 224 E C 1.432 178.057 176.600 0.040 0.000 1.024 224 E CA 0.557 56.948 56.400 -0.015 0.000 0.861 224 E CB 0.247 29.945 29.700 -0.003 0.000 0.788 224 E HN 0.432 nan 8.360 nan 0.000 0.521 225 E N -0.662 119.551 120.200 0.022 0.000 2.406 225 E HA 0.068 4.418 4.350 -0.000 0.000 0.204 225 E C -0.268 176.469 176.600 0.227 0.000 0.820 225 E CA 0.024 56.510 56.400 0.143 0.000 1.136 225 E CB 0.661 30.482 29.700 0.200 0.000 1.129 225 E HN 0.107 nan 8.360 nan 0.000 0.530 226 F N -1.665 118.333 119.950 0.080 0.000 2.631 226 F HA 0.411 4.938 4.527 -0.000 0.000 0.308 226 F C -1.130 174.740 175.800 0.117 0.000 1.097 226 F CA -1.592 56.454 58.000 0.076 0.000 0.952 226 F CB 0.461 39.462 39.000 0.003 0.000 1.307 226 F HN -0.186 nan 8.300 nan 0.000 0.450 227 Y N 3.179 123.569 120.300 0.149 0.000 2.650 227 Y HA 0.348 4.898 4.550 -0.000 0.000 0.331 227 Y C -1.238 174.706 175.900 0.074 0.000 1.165 227 Y CA -0.000 58.128 58.100 0.047 0.000 1.473 227 Y CB 0.252 38.731 38.460 0.031 0.000 1.224 227 Y HN 0.615 nan 8.280 nan 0.000 0.533 228 F N 7.415 127.119 119.950 -0.411 0.000 2.671 228 F HA 0.296 4.823 4.527 -0.000 0.000 0.332 228 F C -1.782 173.804 175.800 -0.358 0.000 1.189 228 F CA -1.548 56.276 58.000 -0.293 0.000 0.988 228 F CB 0.936 39.791 39.000 -0.243 0.000 1.258 228 F HN 0.445 nan 8.300 nan 0.000 0.471 229 D N 4.680 124.854 120.400 -0.376 0.000 2.441 229 D HA 0.492 5.132 4.640 -0.000 0.000 0.231 229 D C 0.602 176.690 176.300 -0.353 0.000 1.073 229 D CA 0.062 53.834 54.000 -0.380 0.000 0.850 229 D CB 1.968 42.782 40.800 0.023 0.000 1.062 229 D HN 0.663 nan 8.370 nan 0.000 0.524 230 A N 4.129 126.553 122.820 -0.659 0.000 2.119 230 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 230 A C 1.108 178.656 177.584 -0.060 0.000 1.153 230 A CA 0.857 52.695 52.037 -0.332 0.000 0.692 230 A CB 0.098 18.874 19.000 -0.374 0.000 0.799 230 A HN 0.467 nan 8.150 nan 0.000 0.458 231 K N 0.288 120.656 120.400 -0.054 0.000 3.167 231 K HA 0.467 4.787 4.320 -0.000 0.000 0.208 231 K C -0.316 176.335 176.600 0.085 0.000 1.159 231 K CA -0.116 56.185 56.287 0.023 0.000 1.018 231 K CB 0.970 33.467 32.500 -0.006 0.000 0.927 231 K HN 0.312 nan 8.250 nan 0.000 0.476 232 A N 1.617 124.534 122.820 0.162 0.000 2.388 232 A HA 0.237 4.557 4.320 -0.000 0.000 0.257 232 A C -0.156 177.540 177.584 0.186 0.000 1.095 232 A CA -0.300 51.890 52.037 0.255 0.000 0.791 232 A CB 0.289 19.568 19.000 0.466 0.000 1.029 232 A HN 0.510 nan 8.150 nan 0.000 0.489 233 R N 2.826 123.444 120.500 0.196 0.000 2.215 233 R HA 0.502 4.842 4.340 -0.000 0.000 0.337 233 R C -1.605 174.808 176.300 0.188 0.000 1.010 233 R CA -0.204 55.980 56.100 0.141 0.000 0.871 233 R CB 0.468 30.814 30.300 0.075 0.000 1.134 233 R HN 0.463 nan 8.270 nan 0.000 0.477 234 V N 6.697 126.631 119.914 0.033 0.000 2.513 234 V HA 0.248 4.368 4.120 -0.000 0.000 0.299 234 V C 0.996 176.988 176.094 -0.170 0.000 1.035 234 V CA -0.679 61.589 62.300 -0.054 0.000 0.889 234 V CB 1.793 33.550 31.823 -0.110 0.000 0.988 234 V HN 0.775 nan 8.190 nan 0.000 0.440 235 I N 2.275 122.799 120.570 -0.077 0.000 2.810 235 I HA 0.163 4.333 4.170 -0.000 0.000 0.262 235 I C 0.863 176.891 176.117 -0.149 0.000 1.131 235 I CA 0.923 62.174 61.300 -0.082 0.000 1.453 235 I CB 0.307 38.323 38.000 0.026 0.000 1.161 235 I HN 0.813 nan 8.210 nan 0.000 0.444 236 S N 0.279 115.930 115.700 -0.083 0.000 2.597 236 S HA 0.430 4.900 4.470 -0.000 0.000 0.274 236 S C -0.444 174.203 174.600 0.079 0.000 1.132 236 S CA -0.617 57.587 58.200 0.007 0.000 0.835 236 S CB 1.814 65.028 63.200 0.023 0.000 1.092 236 S HN 0.164 nan 8.310 nan 0.000 0.457 237 T N -0.292 114.329 114.554 0.111 0.000 3.077 237 T HA 0.624 4.974 4.350 -0.000 0.000 0.359 237 T C -0.684 174.041 174.700 0.043 0.000 1.108 237 T CA -0.433 61.712 62.100 0.074 0.000 1.170 237 T CB -0.563 68.292 68.868 -0.022 0.000 1.045 237 T HN 0.687 nan 8.240 nan 0.000 0.505 238 I N 1.975 122.576 120.570 0.051 0.000 2.406 238 I HA 0.393 4.563 4.170 -0.000 0.000 0.290 238 I C 0.473 176.605 176.117 0.025 0.000 0.999 238 I CA -1.000 60.319 61.300 0.030 0.000 1.124 238 I CB 1.974 39.991 38.000 0.029 0.000 1.289 238 I HN 0.621 nan 8.210 nan 0.000 0.441 239 E N 7.329 127.535 120.200 0.009 0.000 2.415 239 E HA 0.102 4.452 4.350 -0.000 0.000 0.263 239 E C -0.628 175.972 176.600 -0.000 0.000 0.995 239 E CA 0.049 56.449 56.400 0.000 0.000 0.915 239 E CB 0.761 30.455 29.700 -0.010 0.000 0.951 239 E HN 0.452 nan 8.360 nan 0.000 0.449 240 K N 3.329 123.726 120.400 -0.006 0.000 2.401 240 K HA 0.131 4.451 4.320 -0.000 0.000 0.255 240 K C 1.212 177.800 176.600 -0.020 0.000 1.062 240 K CA -0.515 55.766 56.287 -0.009 0.000 0.999 240 K CB 0.155 32.651 32.500 -0.007 0.000 1.415 240 K HN 0.622 nan 8.250 nan 0.000 0.576 241 E N 0.803 120.991 120.200 -0.020 0.000 2.106 241 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 241 E C 0.197 176.774 176.600 -0.038 0.000 0.984 241 E CA 1.419 57.804 56.400 -0.024 0.000 0.806 241 E CB 0.017 29.705 29.700 -0.019 0.000 0.750 241 E HN 0.361 nan 8.360 nan 0.000 0.458 242 D N 0.064 120.437 120.400 -0.045 0.000 2.500 242 D HA 0.400 5.040 4.640 -0.000 0.000 0.217 242 D C -0.018 176.225 176.300 -0.096 0.000 1.159 242 D CA 0.406 54.367 54.000 -0.066 0.000 0.828 242 D CB 1.545 42.314 40.800 -0.052 0.000 1.039 242 D HN 0.237 nan 8.370 nan 0.000 0.512 243 A N -0.344 122.429 122.820 -0.079 0.000 2.511 243 A HA 0.567 4.887 4.320 -0.000 0.000 0.293 243 A C -1.612 175.960 177.584 -0.020 0.000 1.098 243 A CA -0.503 51.495 52.037 -0.065 0.000 0.643 243 A CB 0.996 19.977 19.000 -0.032 0.000 1.302 243 A HN -0.139 nan 8.150 nan 0.000 0.446 244 V N 1.178 121.117 119.914 0.042 0.000 2.417 244 V HA 0.484 4.604 4.120 -0.000 0.000 0.291 244 V C 0.091 176.271 176.094 0.143 0.000 1.024 244 V CA -0.375 61.975 62.300 0.084 0.000 0.861 244 V CB 1.303 33.191 31.823 0.109 0.000 0.985 244 V HN 0.901 nan 8.190 nan 0.000 0.436 245 E N 3.889 124.152 120.200 0.105 0.000 2.223 245 E HA 0.443 4.793 4.350 -0.000 0.000 0.282 245 E C -1.192 175.509 176.600 0.168 0.000 1.046 245 E CA -0.342 56.131 56.400 0.121 0.000 0.857 245 E CB 1.318 31.057 29.700 0.065 0.000 1.055 245 E HN 0.512 nan 8.360 nan 0.000 0.409 246 V N 6.925 126.994 119.914 0.259 0.000 2.384 246 V HA 0.347 4.467 4.120 -0.000 0.000 0.287 246 V C -0.001 176.258 176.094 0.275 0.000 1.020 246 V CA -0.606 61.870 62.300 0.293 0.000 0.850 246 V CB 1.108 33.177 31.823 0.411 0.000 0.987 246 V HN 0.665 nan 8.190 nan 0.000 0.436 247 I N 6.894 127.562 120.570 0.162 0.000 2.354 247 I HA 0.626 4.796 4.170 -0.000 0.000 0.292 247 I C -0.588 175.573 176.117 0.072 0.000 0.989 247 I CA -0.499 60.830 61.300 0.049 0.000 1.188 247 I CB 1.232 39.209 38.000 -0.038 0.000 1.342 247 I HN 0.793 nan 8.210 nan 0.000 0.457 248 Y N 4.080 124.267 120.300 -0.188 0.000 2.689 248 Y HA 0.626 5.176 4.550 -0.000 0.000 0.333 248 Y C -1.990 173.767 175.900 -0.239 0.000 1.208 248 Y CA -1.859 56.149 58.100 -0.153 0.000 1.055 248 Y CB 0.816 39.137 38.460 -0.231 0.000 1.304 248 Y HN 0.218 nan 8.280 nan 0.000 0.455 249 F N 2.584 122.553 119.950 0.033 0.000 2.420 249 F HA 0.357 4.884 4.527 -0.000 0.000 0.342 249 F C 0.348 176.272 175.800 0.205 0.000 1.113 249 F CA -0.487 57.507 58.000 -0.011 0.000 1.059 249 F CB 1.087 40.102 39.000 0.026 0.000 1.128 249 F HN 0.689 nan 8.300 nan 0.000 0.475 250 D N 1.884 122.423 120.400 0.232 0.000 2.414 250 D HA 0.100 4.740 4.640 -0.000 0.000 0.259 250 D C 0.715 177.229 176.300 0.357 0.000 1.269 250 D CA -0.409 53.853 54.000 0.437 0.000 1.028 250 D CB 0.585 41.580 40.800 0.326 0.000 1.093 250 D HN 0.461 nan 8.370 nan 0.000 0.545 251 K N -0.949 119.644 120.400 0.322 0.000 2.152 251 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 251 K C 1.585 178.258 176.600 0.122 0.000 1.048 251 K CA 1.558 57.944 56.287 0.165 0.000 0.933 251 K CB -0.199 32.341 32.500 0.068 0.000 0.721 251 K HN 0.514 nan 8.250 nan 0.000 0.447 252 S N -0.498 115.281 115.700 0.132 0.000 2.660 252 S HA 0.187 4.657 4.470 -0.000 0.000 0.227 252 S C 1.111 175.778 174.600 0.111 0.000 0.948 252 S CA 0.016 58.273 58.200 0.096 0.000 0.948 252 S CB 0.316 63.564 63.200 0.081 0.000 0.779 252 S HN 0.403 nan 8.310 nan 0.000 0.487 253 G N 0.651 109.547 108.800 0.160 0.000 2.179 253 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 253 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 253 G C -0.150 174.929 174.900 0.298 0.000 1.010 253 G CA 0.303 45.529 45.100 0.211 0.000 0.736 253 G HN 0.677 nan 8.290 nan 0.000 0.513 254 Q N 0.252 120.168 119.800 0.192 0.000 2.274 254 Q HA 0.533 4.873 4.340 -0.000 0.000 0.256 254 Q C 0.603 176.527 176.000 -0.128 0.000 0.927 254 Q CA -0.479 55.371 55.803 0.079 0.000 0.939 254 Q CB 0.598 29.345 28.738 0.015 0.000 1.201 254 Q HN 0.345 nan 8.270 nan 0.000 0.426 255 K N 2.298 122.497 120.400 -0.335 0.000 2.484 255 K HA 0.140 4.460 4.320 -0.000 0.000 0.280 255 K C -0.969 175.282 176.600 -0.581 0.000 1.013 255 K CA 0.601 56.348 56.287 -0.900 0.000 1.029 255 K CB 0.300 32.357 32.500 -0.738 0.000 0.902 255 K HN 0.682 nan 8.250 nan 0.000 0.481 256 T N 2.540 116.662 114.554 -0.720 0.000 2.971 256 T HA 0.181 4.531 4.350 -0.000 0.000 0.304 256 T C -1.070 173.368 174.700 -0.436 0.000 1.038 256 T CA -0.722 61.029 62.100 -0.581 0.000 1.007 256 T CB 1.780 70.149 68.868 -0.832 0.000 1.055 256 T HN 0.425 nan 8.240 nan 0.000 0.451 257 T N 3.209 117.639 114.554 -0.207 0.000 2.758 257 T HA 0.561 4.911 4.350 -0.000 0.000 0.285 257 T C -0.511 174.195 174.700 0.010 0.000 0.981 257 T CA -0.588 61.472 62.100 -0.066 0.000 0.965 257 T CB 1.073 69.903 68.868 -0.064 0.000 0.927 257 T HN 0.667 nan 8.240 nan 0.000 0.448 258 E N 2.018 122.297 120.200 0.133 0.000 2.290 258 E HA 0.458 4.808 4.350 -0.000 0.000 0.274 258 E C -1.068 175.579 176.600 0.079 0.000 0.889 258 E CA -0.561 55.888 56.400 0.081 0.000 0.760 258 E CB 1.591 31.394 29.700 0.172 0.000 1.206 258 E HN 0.508 nan 8.360 nan 0.000 0.419 259 S N 3.939 119.588 115.700 -0.084 0.000 2.525 259 S HA 0.572 5.042 4.470 -0.000 0.000 0.278 259 S C -1.152 173.319 174.600 -0.215 0.000 1.234 259 S CA -0.395 57.783 58.200 -0.037 0.000 1.058 259 S CB 0.169 63.338 63.200 -0.051 0.000 0.983 259 S HN 0.386 nan 8.310 nan 0.000 0.495 260 F N 2.413 122.384 119.950 0.035 0.000 2.563 260 F HA 0.428 4.955 4.527 -0.000 0.000 0.316 260 F C 1.333 177.116 175.800 -0.028 0.000 1.076 260 F CA -0.788 57.230 58.000 0.029 0.000 0.921 260 F CB 1.863 40.910 39.000 0.079 0.000 1.209 260 F HN 0.627 nan 8.300 nan 0.000 0.462 261 Q N 1.270 121.140 119.800 0.117 0.000 2.124 261 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 261 Q C -0.838 174.949 176.000 -0.355 0.000 0.977 261 Q CA 1.735 57.457 55.803 -0.134 0.000 0.850 261 Q CB 0.227 28.891 28.738 -0.123 0.000 0.901 261 Q HN 0.648 nan 8.270 nan 0.000 0.429 262 Y N -1.790 118.583 120.300 0.121 0.000 2.609 262 Y HA 0.423 4.973 4.550 -0.000 0.000 0.342 262 Y C -0.657 175.277 175.900 0.057 0.000 1.058 262 Y CA -1.379 56.757 58.100 0.060 0.000 1.055 262 Y CB 1.747 40.213 38.460 0.010 0.000 1.292 262 Y HN -0.138 nan 8.280 nan 0.000 0.476 263 V N 0.729 120.762 119.914 0.198 0.000 2.581 263 V HA 0.758 4.878 4.120 -0.000 0.000 0.303 263 V C -1.409 174.719 176.094 0.057 0.000 1.041 263 V CA -0.938 61.434 62.300 0.120 0.000 0.907 263 V CB 1.673 33.557 31.823 0.102 0.000 0.994 263 V HN 0.611 nan 8.190 nan 0.000 0.442 264 L N 4.829 126.086 121.223 0.056 0.000 2.280 264 L HA 0.860 5.200 4.340 -0.000 0.000 0.287 264 L C 0.468 177.359 176.870 0.035 0.000 1.023 264 L CA -0.353 54.478 54.840 -0.016 0.000 0.819 264 L CB 1.018 43.037 42.059 -0.067 0.000 1.212 264 L HN 1.037 nan 8.230 nan 0.000 0.420 265 A N 4.886 127.682 122.820 -0.040 0.000 2.666 265 A HA 0.646 4.966 4.320 -0.000 0.000 0.312 265 A C 0.670 178.281 177.584 0.044 0.000 1.471 265 A CA 0.169 52.200 52.037 -0.010 0.000 1.134 265 A CB -0.157 18.764 19.000 -0.132 0.000 1.129 265 A HN 1.011 nan 8.150 nan 0.000 0.539 266 A N 2.871 125.735 122.820 0.073 0.000 2.684 266 A HA 0.442 4.762 4.320 -0.000 0.000 0.288 266 A C 1.139 178.779 177.584 0.093 0.000 1.337 266 A CA 0.356 52.428 52.037 0.060 0.000 0.946 266 A CB -0.792 18.221 19.000 0.023 0.000 1.093 266 A HN 0.790 nan 8.150 nan 0.000 0.543 267 T N -2.536 112.089 114.554 0.118 0.000 2.698 267 T HA 0.459 4.809 4.350 -0.000 0.000 0.295 267 T C 0.946 175.701 174.700 0.092 0.000 1.007 267 T CA -0.035 62.139 62.100 0.123 0.000 0.980 267 T CB 0.434 69.380 68.868 0.129 0.000 1.036 267 T HN 0.672 nan 8.240 nan 0.000 0.526 268 G N 0.685 109.534 108.800 0.081 0.000 2.225 268 G HA2 0.216 4.176 3.960 -0.000 0.000 0.245 268 G HA3 0.216 4.176 3.960 -0.000 0.000 0.245 268 G C 0.157 175.081 174.900 0.040 0.000 1.249 268 G CA -0.465 44.670 45.100 0.058 0.000 0.919 268 G HN 0.700 nan 8.290 nan 0.000 0.486 269 R N 1.270 121.794 120.500 0.039 0.000 2.649 269 R HA 0.358 4.698 4.340 -0.000 0.000 0.270 269 R C 0.172 176.477 176.300 0.009 0.000 1.105 269 R CA -0.378 55.738 56.100 0.027 0.000 1.193 269 R CB 0.634 30.956 30.300 0.036 0.000 1.120 269 R HN 0.283 nan 8.270 nan 0.000 0.561 270 K N 0.962 121.360 120.400 -0.004 0.000 2.413 270 K HA 0.315 4.635 4.320 -0.000 0.000 0.257 270 K C -1.088 175.510 176.600 -0.004 0.000 0.946 270 K CA -0.459 55.819 56.287 -0.015 0.000 0.823 270 K CB 2.032 34.505 32.500 -0.045 0.000 1.109 270 K HN 0.748 nan 8.250 nan 0.000 0.427 271 A N 3.929 126.749 122.820 -0.000 0.000 2.520 271 A HA 0.072 4.392 4.320 -0.000 0.000 0.245 271 A C 0.224 177.809 177.584 0.000 0.000 1.072 271 A CA -0.001 52.037 52.037 0.001 0.000 0.761 271 A CB -0.081 18.918 19.000 -0.002 0.000 1.004 271 A HN 0.682 nan 8.150 nan 0.000 0.499 272 N N 2.296 121.003 118.700 0.010 0.000 3.178 272 N HA 0.165 4.905 4.740 -0.000 0.000 0.300 272 N C 0.634 176.160 175.510 0.027 0.000 1.242 272 N CA 0.561 53.622 53.050 0.019 0.000 1.192 272 N CB 0.577 39.087 38.487 0.038 0.000 1.463 272 N HN 0.674 nan 8.380 nan 0.000 0.539 273 V N -2.466 117.456 119.914 0.013 0.000 3.382 273 V HA 0.176 4.296 4.120 -0.000 0.000 0.296 273 V C 0.898 176.994 176.094 0.004 0.000 1.529 273 V CA -0.177 62.132 62.300 0.015 0.000 1.048 273 V CB 0.498 32.319 31.823 -0.004 0.000 0.878 273 V HN 0.145 nan 8.190 nan 0.000 0.442 274 D N 0.603 121.002 120.400 -0.003 0.000 2.392 274 D HA 0.064 4.704 4.640 -0.000 0.000 0.206 274 D C 1.233 177.526 176.300 -0.011 0.000 1.046 274 D CA 0.238 54.230 54.000 -0.014 0.000 0.865 274 D CB 0.352 41.137 40.800 -0.026 0.000 0.969 274 D HN 0.418 nan 8.370 nan 0.000 0.509 275 K N 0.119 120.517 120.400 -0.004 0.000 2.576 275 K HA 0.391 4.711 4.320 -0.000 0.000 0.209 275 K C 0.948 177.566 176.600 0.031 0.000 1.049 275 K CA -0.028 56.254 56.287 -0.009 0.000 1.140 275 K CB 0.429 32.900 32.500 -0.047 0.000 0.871 275 K HN 0.068 nan 8.250 nan 0.000 0.479 276 L N -1.035 120.230 121.223 0.071 0.000 2.693 276 L HA 0.231 4.571 4.340 -0.000 0.000 0.235 276 L C 0.829 177.827 176.870 0.213 0.000 1.127 276 L CA 0.114 55.050 54.840 0.160 0.000 0.914 276 L CB 0.465 42.662 42.059 0.231 0.000 1.193 276 L HN 0.444 nan 8.230 nan 0.000 0.502 277 G N 0.776 109.643 108.800 0.112 0.000 2.198 277 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.257 277 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.257 277 G C 0.810 175.741 174.900 0.051 0.000 1.042 277 G CA 0.233 45.391 45.100 0.097 0.000 0.791 277 G HN 0.306 nan 8.290 nan 0.000 0.502 278 L N 0.370 121.573 121.223 -0.034 0.000 2.349 278 L HA -0.090 4.250 4.340 -0.000 0.000 0.220 278 L C 2.829 179.616 176.870 -0.138 0.000 1.130 278 L CA 1.710 56.437 54.840 -0.188 0.000 0.791 278 L CB -0.335 41.608 42.059 -0.195 0.000 0.918 278 L HN 0.659 nan 8.230 nan 0.000 0.444 279 E N -0.005 120.155 120.200 -0.067 0.000 2.409 279 E HA -0.199 4.151 4.350 -0.000 0.000 0.198 279 E C 0.748 177.322 176.600 -0.043 0.000 1.024 279 E CA 0.864 57.233 56.400 -0.052 0.000 0.861 279 E CB -0.363 29.319 29.700 -0.029 0.000 0.788 279 E HN 0.538 nan 8.360 nan 0.000 0.521 280 N N 1.325 120.004 118.700 -0.034 0.000 2.322 280 N HA 0.014 4.754 4.740 -0.000 0.000 0.194 280 N C 0.244 175.733 175.510 -0.035 0.000 1.126 280 N CA 0.762 53.808 53.050 -0.007 0.000 0.845 280 N CB 0.692 39.209 38.487 0.049 0.000 0.976 280 N HN 0.407 nan 8.380 nan 0.000 0.475 281 T N -2.975 111.511 114.554 -0.113 0.000 2.926 281 T HA 0.332 4.682 4.350 -0.000 0.000 0.289 281 T C 0.811 175.433 174.700 -0.129 0.000 1.054 281 T CA -0.758 61.249 62.100 -0.155 0.000 1.015 281 T CB 1.638 70.307 68.868 -0.333 0.000 1.167 281 T HN -0.029 nan 8.240 nan 0.000 0.526 282 S N 0.016 115.643 115.700 -0.122 0.000 2.679 282 S HA 0.276 4.746 4.470 -0.000 0.000 0.233 282 S C 0.494 175.020 174.600 -0.122 0.000 0.951 282 S CA -0.733 57.408 58.200 -0.099 0.000 0.973 282 S CB -1.129 62.029 63.200 -0.071 0.000 0.778 282 S HN 0.662 nan 8.310 nan 0.000 0.477 283 I N 2.755 123.224 120.570 -0.169 0.000 2.664 283 I HA 0.026 4.196 4.170 -0.000 0.000 0.284 283 I C 0.587 176.635 176.117 -0.115 0.000 1.154 283 I CA 0.263 61.460 61.300 -0.171 0.000 1.402 283 I CB 0.263 38.118 38.000 -0.240 0.000 1.395 283 I HN 0.342 nan 8.210 nan 0.000 0.545 284 E N 6.905 127.053 120.200 -0.088 0.000 2.360 284 E HA 0.379 4.729 4.350 -0.000 0.000 0.269 284 E C -0.835 175.739 176.600 -0.044 0.000 1.022 284 E CA -0.256 56.108 56.400 -0.060 0.000 0.887 284 E CB 0.970 30.640 29.700 -0.050 0.000 0.990 284 E HN 0.429 nan 8.360 nan 0.000 0.426 285 L N 2.598 123.799 121.223 -0.037 0.000 2.342 285 L HA 0.344 4.684 4.340 -0.000 0.000 0.271 285 L C 0.127 176.988 176.870 -0.016 0.000 1.008 285 L CA -1.300 53.526 54.840 -0.023 0.000 0.818 285 L CB 1.312 43.354 42.059 -0.029 0.000 1.296 285 L HN 0.581 nan 8.230 nan 0.000 0.427 286 D N 1.137 121.534 120.400 -0.005 0.000 2.414 286 D HA -0.013 4.627 4.640 -0.000 0.000 0.251 286 D C 0.797 177.092 176.300 -0.007 0.000 1.252 286 D CA -0.520 53.476 54.000 -0.006 0.000 0.999 286 D CB 0.597 41.398 40.800 0.001 0.000 1.093 286 D HN 0.623 nan 8.370 nan 0.000 0.515 287 K N -0.353 120.043 120.400 -0.007 0.000 2.360 287 K HA -0.139 4.181 4.320 -0.000 0.000 0.201 287 K C 0.829 177.426 176.600 -0.005 0.000 1.046 287 K CA 0.879 57.161 56.287 -0.007 0.000 0.945 287 K CB -0.109 32.387 32.500 -0.006 0.000 0.750 287 K HN 0.248 nan 8.250 nan 0.000 0.464 288 K N 0.857 121.257 120.400 -0.001 0.000 2.446 288 K HA 0.110 4.430 4.320 -0.000 0.000 0.203 288 K C -0.411 176.187 176.600 -0.003 0.000 1.027 288 K CA -0.084 56.203 56.287 -0.000 0.000 1.166 288 K CB 0.205 32.709 32.500 0.006 0.000 0.869 288 K HN 0.231 nan 8.250 nan 0.000 0.504 289 N N 0.574 119.270 118.700 -0.007 0.000 2.753 289 N HA -0.135 4.605 4.740 -0.000 0.000 0.251 289 N C -0.922 174.583 175.510 -0.007 0.000 1.097 289 N CA 0.862 53.904 53.050 -0.013 0.000 0.786 289 N CB -1.420 37.056 38.487 -0.018 0.000 1.137 289 N HN 0.044 nan 8.380 nan 0.000 0.566 290 S N 1.434 117.138 115.700 0.007 0.000 2.513 290 S HA 0.389 4.859 4.470 -0.000 0.000 0.276 290 S C -2.149 172.471 174.600 0.034 0.000 1.254 290 S CA -0.828 57.387 58.200 0.025 0.000 1.053 290 S CB 1.698 64.928 63.200 0.050 0.000 0.958 290 S HN 0.006 nan 8.310 nan 0.000 0.491 291 P HA 0.086 nan 4.420 nan 0.000 0.265 291 P C -0.583 176.798 177.300 0.135 0.000 1.193 291 P CA -0.007 63.115 63.100 0.036 0.000 0.765 291 P CB 0.276 31.976 31.700 -0.000 0.000 0.823 292 L N 4.557 125.832 121.223 0.087 0.000 2.417 292 L HA 0.464 4.804 4.340 -0.000 0.000 0.268 292 L C 0.496 177.481 176.870 0.191 0.000 1.158 292 L CA -0.052 54.842 54.840 0.091 0.000 0.819 292 L CB -0.243 41.812 42.059 -0.007 0.000 1.112 292 L HN 0.438 nan 8.230 nan 0.000 0.458 293 F N -0.997 118.930 119.950 -0.039 0.000 2.668 293 F HA 0.390 4.917 4.527 -0.000 0.000 0.309 293 F C -0.831 174.957 175.800 -0.021 0.000 1.117 293 F CA -1.325 56.653 58.000 -0.037 0.000 0.951 293 F CB 1.132 40.120 39.000 -0.020 0.000 1.323 293 F HN 0.304 nan 8.300 nan 0.000 0.451 294 D N 2.404 122.826 120.400 0.036 0.000 2.339 294 D HA 0.045 4.685 4.640 -0.000 0.000 0.256 294 D C 0.824 177.157 176.300 0.054 0.000 1.214 294 D CA 0.216 54.196 54.000 -0.033 0.000 0.877 294 D CB 1.345 42.169 40.800 0.041 0.000 1.111 294 D HN 0.915 nan 8.370 nan 0.000 0.478 295 E N 3.729 123.845 120.200 -0.139 0.000 2.347 295 E HA -0.109 4.241 4.350 -0.000 0.000 0.196 295 E C 1.250 177.928 176.600 0.131 0.000 1.008 295 E CA 0.430 56.830 56.400 -0.001 0.000 0.852 295 E CB 0.074 29.678 29.700 -0.159 0.000 0.783 295 E HN 0.515 nan 8.360 nan 0.000 0.505 296 L N 1.134 122.405 121.223 0.080 0.000 2.168 296 L HA -0.009 4.331 4.340 -0.000 0.000 0.203 296 L C 2.695 179.638 176.870 0.122 0.000 1.078 296 L CA 1.604 56.495 54.840 0.085 0.000 0.780 296 L CB -0.266 41.821 42.059 0.047 0.000 0.939 296 L HN 0.310 nan 8.230 nan 0.000 0.451 297 T N -3.792 110.853 114.554 0.152 0.000 3.044 297 T HA 0.177 4.527 4.350 -0.000 0.000 0.250 297 T C 1.189 176.079 174.700 0.318 0.000 1.081 297 T CA -0.162 62.060 62.100 0.203 0.000 1.040 297 T CB 0.210 69.196 68.868 0.196 0.000 0.962 297 T HN 0.219 nan 8.240 nan 0.000 0.506 298 L N -0.677 120.743 121.223 0.328 0.000 4.625 298 L HA -0.211 4.129 4.340 -0.000 0.000 0.428 298 L C 0.068 177.136 176.870 0.329 0.000 1.129 298 L CA 0.338 55.407 54.840 0.381 0.000 0.978 298 L CB -2.284 39.936 42.059 0.267 0.000 2.043 298 L HN 0.447 nan 8.230 nan 0.000 0.847 299 Q N 0.407 120.316 119.800 0.182 0.000 2.313 299 Q HA 0.254 4.594 4.340 -0.000 0.000 0.266 299 Q C 0.856 176.823 176.000 -0.055 0.000 0.989 299 Q CA 0.456 56.156 55.803 -0.171 0.000 0.890 299 Q CB 1.460 30.093 28.738 -0.176 0.000 1.200 299 Q HN 0.154 nan 8.270 nan 0.000 0.396 300 T N -0.045 114.413 114.554 -0.161 0.000 2.715 300 T HA -0.010 4.340 4.350 -0.000 0.000 0.320 300 T C 1.473 176.101 174.700 -0.121 0.000 1.046 300 T CA 0.275 62.319 62.100 -0.094 0.000 0.983 300 T CB 0.390 69.162 68.868 -0.159 0.000 1.183 300 T HN 0.791 nan 8.240 nan 0.000 0.522 301 S N -0.379 115.255 115.700 -0.109 0.000 2.447 301 S HA 0.012 4.482 4.470 -0.000 0.000 0.233 301 S C 0.712 175.230 174.600 -0.137 0.000 1.006 301 S CA 0.240 58.378 58.200 -0.103 0.000 0.957 301 S CB -0.242 62.908 63.200 -0.083 0.000 0.773 301 S HN 0.412 nan 8.310 nan 0.000 0.507 302 V N 4.493 124.277 119.914 -0.217 0.000 2.353 302 V HA 0.161 4.281 4.120 -0.000 0.000 0.264 302 V C 1.056 176.934 176.094 -0.361 0.000 1.049 302 V CA -0.245 61.876 62.300 -0.298 0.000 0.896 302 V CB 0.839 32.397 31.823 -0.441 0.000 1.025 302 V HN 0.500 nan 8.190 nan 0.000 0.475 303 D N 3.412 123.704 120.400 -0.179 0.000 2.351 303 D HA -0.237 4.403 4.640 -0.000 0.000 0.216 303 D C 1.357 177.577 176.300 -0.134 0.000 0.968 303 D CA 1.353 55.293 54.000 -0.100 0.000 0.899 303 D CB -0.135 40.719 40.800 0.090 0.000 0.907 303 D HN 0.810 nan 8.370 nan 0.000 0.514 304 H N -0.713 118.220 119.070 -0.228 0.000 2.551 304 H HA 0.322 4.878 4.556 -0.000 0.000 0.271 304 H C 0.130 175.257 175.328 -0.336 0.000 0.984 304 H CA -0.404 55.396 56.048 -0.414 0.000 1.164 304 H CB 0.063 29.523 29.762 -0.504 0.000 1.437 304 H HN 0.125 nan 8.280 nan 0.000 0.550 305 I N 1.419 121.606 120.570 -0.639 0.000 2.433 305 I HA 0.292 4.462 4.170 -0.000 0.000 0.292 305 I C -1.053 174.780 176.117 -0.473 0.000 1.001 305 I CA -0.856 60.234 61.300 -0.350 0.000 1.119 305 I CB 1.569 39.387 38.000 -0.304 0.000 1.289 305 I HN -0.110 nan 8.210 nan 0.000 0.438 306 F N 4.996 124.948 119.950 0.003 0.000 2.556 306 F HA 0.687 5.214 4.527 -0.000 0.000 0.327 306 F C -0.187 175.596 175.800 -0.028 0.000 1.059 306 F CA -1.093 56.909 58.000 0.002 0.000 0.953 306 F CB 1.993 41.006 39.000 0.021 0.000 1.227 306 F HN 0.036 nan 8.300 nan 0.000 0.478 307 V N 1.907 121.876 119.914 0.092 0.000 2.524 307 V HA 0.868 4.988 4.120 -0.000 0.000 0.297 307 V C -1.348 174.659 176.094 -0.145 0.000 1.035 307 V CA -0.301 61.957 62.300 -0.070 0.000 0.867 307 V CB 1.114 32.818 31.823 -0.197 0.000 1.004 307 V HN 0.954 nan 8.190 nan 0.000 0.426 308 A N 4.914 127.691 122.820 -0.072 0.000 2.386 308 A HA 1.028 5.348 4.320 -0.000 0.000 0.311 308 A C 0.444 177.994 177.584 -0.056 0.000 1.068 308 A CA 0.196 52.197 52.037 -0.060 0.000 0.743 308 A CB 1.506 20.503 19.000 -0.005 0.000 1.258 308 A HN 2.573 nan 8.150 nan 0.000 0.429 309 G N 1.454 110.221 108.800 -0.054 0.000 2.584 309 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.229 309 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.229 309 G C 0.258 175.134 174.900 -0.040 0.000 1.320 309 G CA 0.589 45.671 45.100 -0.030 0.000 0.891 309 G HN 0.751 nan 8.290 nan 0.000 0.573 310 D N 0.497 120.889 120.400 -0.013 0.000 2.265 310 D HA 0.121 4.761 4.640 -0.000 0.000 0.208 310 D C 2.681 178.967 176.300 -0.023 0.000 0.977 310 D CA 2.239 56.235 54.000 -0.007 0.000 0.871 310 D CB -0.510 40.299 40.800 0.014 0.000 0.925 310 D HN 0.946 nan 8.370 nan 0.000 0.485 311 A N 1.224 124.024 122.820 -0.034 0.000 1.978 311 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 311 A C 1.685 179.210 177.584 -0.098 0.000 1.170 311 A CA 1.785 53.796 52.037 -0.044 0.000 0.636 311 A CB -0.616 18.367 19.000 -0.029 0.000 0.810 311 A HN 0.421 nan 8.150 nan 0.000 0.448 312 N N -1.611 116.978 118.700 -0.185 0.000 2.322 312 N HA -0.006 4.734 4.740 -0.000 0.000 0.194 312 N C 0.305 175.759 175.510 -0.094 0.000 1.126 312 N CA 0.677 53.532 53.050 -0.325 0.000 0.845 312 N CB -0.601 37.317 38.487 -0.949 0.000 0.976 312 N HN 0.358 nan 8.380 nan 0.000 0.475 313 N N -1.518 117.166 118.700 -0.027 0.000 2.708 313 N HA -0.178 4.562 4.740 -0.000 0.000 0.251 313 N C -1.400 174.158 175.510 0.081 0.000 1.123 313 N CA 1.474 54.546 53.050 0.036 0.000 0.739 313 N CB -1.455 37.064 38.487 0.053 0.000 1.113 313 N HN 0.500 nan 8.380 nan 0.000 0.561 314 T N -0.085 114.522 114.554 0.088 0.000 2.900 314 T HA 0.553 4.903 4.350 -0.000 0.000 0.295 314 T C 0.252 174.995 174.700 0.073 0.000 1.044 314 T CA -0.524 61.653 62.100 0.128 0.000 0.995 314 T CB 1.660 70.696 68.868 0.280 0.000 1.072 314 T HN 0.232 nan 8.240 nan 0.000 0.473 315 L N 1.451 122.708 121.223 0.057 0.000 3.879 315 L HA -0.165 4.175 4.340 -0.000 0.000 0.481 315 L C 0.859 177.731 176.870 0.004 0.000 1.232 315 L CA 0.269 55.122 54.840 0.021 0.000 0.736 315 L CB -1.819 40.241 42.059 0.001 0.000 1.511 315 L HN 0.957 nan 8.230 nan 0.000 0.830 316 T N -1.056 113.512 114.554 0.023 0.000 4.309 316 T HA 0.591 4.941 4.350 -0.000 0.000 0.242 316 T C 0.172 174.892 174.700 0.033 0.000 1.142 316 T CA -0.373 61.742 62.100 0.025 0.000 1.042 316 T CB -0.157 68.733 68.868 0.037 0.000 1.366 316 T HN 0.347 nan 8.240 nan 0.000 0.942 317 L N 1.332 122.563 121.223 0.013 0.000 2.350 317 L HA 0.458 4.798 4.340 -0.000 0.000 0.260 317 L C 1.043 177.929 176.870 0.027 0.000 1.015 317 L CA -1.288 53.578 54.840 0.043 0.000 0.821 317 L CB 1.846 43.939 42.059 0.056 0.000 1.370 317 L HN 0.068 nan 8.230 nan 0.000 0.416 318 L N 1.768 123.051 121.223 0.101 0.000 2.005 318 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 318 L C 2.668 179.592 176.870 0.090 0.000 1.072 318 L CA 2.163 57.059 54.840 0.093 0.000 0.744 318 L CB -0.966 41.159 42.059 0.110 0.000 0.895 318 L HN 0.957 nan 8.230 nan 0.000 0.433 319 H N -0.651 118.455 119.070 0.061 0.000 2.456 319 H HA -0.105 4.451 4.556 -0.000 0.000 0.296 319 H C 1.567 176.926 175.328 0.052 0.000 1.079 319 H CA 1.112 57.196 56.048 0.061 0.000 1.322 319 H CB -0.222 29.586 29.762 0.078 0.000 1.388 319 H HN 0.413 nan 8.280 nan 0.000 0.538 320 E N 1.218 121.125 120.200 -0.489 0.000 2.112 320 E HA 0.017 4.367 4.350 -0.000 0.000 0.190 320 E C 2.554 179.084 176.600 -0.117 0.000 0.979 320 E CA 0.915 57.115 56.400 -0.333 0.000 0.814 320 E CB -0.272 29.238 29.700 -0.316 0.000 0.762 320 E HN 0.588 nan 8.360 nan 0.000 0.460 321 A N 1.889 124.669 122.820 -0.067 0.000 1.908 321 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 321 A C 2.460 180.046 177.584 0.004 0.000 1.181 321 A CA 2.170 54.197 52.037 -0.017 0.000 0.627 321 A CB -0.641 18.364 19.000 0.007 0.000 0.818 321 A HN 0.267 nan 8.150 nan 0.000 0.445 322 A N -0.040 122.791 122.820 0.019 0.000 1.883 322 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 322 A C 1.795 179.395 177.584 0.027 0.000 1.186 322 A CA 2.054 54.115 52.037 0.039 0.000 0.624 322 A CB -0.668 18.372 19.000 0.067 0.000 0.822 322 A HN 0.461 nan 8.150 nan 0.000 0.444 323 D N -0.059 120.348 120.400 0.012 0.000 2.144 323 D HA -0.103 4.537 4.640 -0.000 0.000 0.199 323 D C 1.415 177.720 176.300 0.007 0.000 0.984 323 D CA 1.357 55.363 54.000 0.010 0.000 0.834 323 D CB -0.437 40.364 40.800 0.001 0.000 0.955 323 D HN 0.377 nan 8.370 nan 0.000 0.465 324 D N -0.208 120.191 120.400 -0.001 0.000 2.123 324 D HA -0.096 4.544 4.640 -0.000 0.000 0.196 324 D C 2.134 178.434 176.300 0.000 0.000 0.992 324 D CA 1.438 55.440 54.000 0.003 0.000 0.833 324 D CB -0.614 40.179 40.800 -0.011 0.000 0.954 324 D HN 0.268 nan 8.370 nan 0.000 0.455 325 G N 0.500 109.304 108.800 0.005 0.000 2.421 325 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.216 325 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.216 325 G C 1.652 176.547 174.900 -0.009 0.000 1.171 325 G CA 1.284 46.388 45.100 0.007 0.000 0.775 325 G HN 0.240 nan 8.290 nan 0.000 0.543 326 K N 0.456 120.857 120.400 0.001 0.000 2.032 326 K HA -0.028 4.292 4.320 -0.000 0.000 0.209 326 K C 2.448 179.035 176.600 -0.022 0.000 1.048 326 K CA 1.603 57.888 56.287 -0.003 0.000 0.927 326 K CB -0.822 31.685 32.500 0.011 0.000 0.712 326 K HN 0.168 nan 8.250 nan 0.000 0.441 327 V N 0.898 120.804 119.914 -0.014 0.000 2.261 327 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 327 V C 2.417 178.458 176.094 -0.088 0.000 1.047 327 V CA 2.079 64.368 62.300 -0.017 0.000 1.015 327 V CB -0.920 30.919 31.823 0.028 0.000 0.642 327 V HN 0.537 nan 8.190 nan 0.000 0.446 328 A N 0.244 123.001 122.820 -0.104 0.000 1.930 328 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 328 A C 2.386 179.724 177.584 -0.409 0.000 1.175 328 A CA 1.833 53.709 52.037 -0.269 0.000 0.627 328 A CB -1.163 17.777 19.000 -0.101 0.000 0.815 328 A HN 0.534 nan 8.150 nan 0.000 0.443 329 G N -1.064 107.615 108.800 -0.203 0.000 2.402 329 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.216 329 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.216 329 G C 1.572 176.373 174.900 -0.165 0.000 1.162 329 G CA 1.633 46.638 45.100 -0.158 0.000 0.777 329 G HN 0.423 nan 8.290 nan 0.000 0.539 330 T N 1.383 115.858 114.554 -0.133 0.000 2.708 330 T HA -0.120 4.229 4.350 -0.000 0.000 0.266 330 T C 2.388 176.933 174.700 -0.259 0.000 1.037 330 T CA 1.283 63.311 62.100 -0.119 0.000 1.146 330 T CB -0.253 68.595 68.868 -0.034 0.000 0.865 330 T HN 0.172 nan 8.240 nan 0.000 0.435 331 N N 1.363 119.898 118.700 -0.275 0.000 2.120 331 N HA 0.021 4.761 4.740 -0.000 0.000 0.188 331 N C 2.103 177.453 175.510 -0.267 0.000 1.024 331 N CA 1.325 54.231 53.050 -0.239 0.000 0.852 331 N CB -0.620 37.778 38.487 -0.150 0.000 1.003 331 N HN 0.416 nan 8.380 nan 0.000 0.424 332 A N 0.428 122.871 122.820 -0.627 0.000 1.902 332 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 332 A C 2.359 179.893 177.584 -0.084 0.000 1.181 332 A CA 1.913 53.764 52.037 -0.309 0.000 0.623 332 A CB -1.167 17.615 19.000 -0.364 0.000 0.818 332 A HN 0.359 nan 8.150 nan 0.000 0.443 333 G N -0.732 107.975 108.800 -0.154 0.000 2.418 333 G HA2 0.058 4.018 3.960 -0.000 0.000 0.217 333 G HA3 0.058 4.018 3.960 -0.000 0.000 0.217 333 G C 1.566 176.362 174.900 -0.174 0.000 1.158 333 G CA 1.247 46.287 45.100 -0.100 0.000 0.771 333 G HN 0.854 nan 8.290 nan 0.000 0.545 334 A N -0.917 121.670 122.820 -0.389 0.000 2.178 334 A HA 0.365 4.685 4.320 -0.000 0.000 0.211 334 A C 0.863 178.429 177.584 -0.030 0.000 1.157 334 A CA -0.584 51.261 52.037 -0.320 0.000 0.780 334 A CB -0.417 18.282 19.000 -0.503 0.000 0.828 334 A HN 0.384 nan 8.150 nan 0.000 0.476 335 Y N 1.854 122.128 120.300 -0.044 0.000 2.987 335 Y HA -0.000 4.550 4.550 -0.000 0.000 0.339 335 Y C -1.079 174.844 175.900 0.039 0.000 1.272 335 Y CA -0.315 57.820 58.100 0.058 0.000 1.562 335 Y CB 0.758 39.312 38.460 0.157 0.000 1.253 335 Y HN 0.189 nan 8.280 nan 0.000 0.604 336 P HA -0.015 nan 4.420 nan 0.000 0.249 336 P C -0.533 176.563 177.300 -0.339 0.000 1.229 336 P CA 0.353 63.004 63.100 -0.749 0.000 0.788 336 P CB -0.024 31.347 31.700 -0.549 0.000 1.072 337 V N 2.942 122.763 119.914 -0.154 0.000 2.421 337 V HA 0.034 4.154 4.120 -0.000 0.000 0.271 337 V C 0.764 176.827 176.094 -0.052 0.000 1.031 337 V CA 0.283 62.530 62.300 -0.088 0.000 1.032 337 V CB -0.204 31.585 31.823 -0.055 0.000 1.009 337 V HN 0.008 nan 8.190 nan 0.000 0.477 338 I N 4.185 124.738 120.570 -0.029 0.000 2.493 338 I HA 0.808 4.978 4.170 -0.000 0.000 0.298 338 I C 0.338 176.471 176.117 0.027 0.000 0.998 338 I CA -0.371 60.952 61.300 0.038 0.000 1.137 338 I CB 1.609 39.653 38.000 0.075 0.000 1.310 338 I HN 0.661 nan 8.210 nan 0.000 0.445 339 A N 5.363 128.207 122.820 0.041 0.000 2.479 339 A HA 0.750 5.070 4.320 -0.000 0.000 0.296 339 A C -0.838 176.775 177.584 0.047 0.000 1.121 339 A CA -0.619 51.437 52.037 0.030 0.000 0.743 339 A CB 1.661 20.671 19.000 0.016 0.000 1.323 339 A HN 0.663 nan 8.150 nan 0.000 0.415 340 Q N 0.142 119.965 119.800 0.038 0.000 2.290 340 Q HA 0.504 4.844 4.340 -0.000 0.000 0.259 340 Q C 0.375 176.397 176.000 0.037 0.000 0.941 340 Q CA -0.121 55.708 55.803 0.043 0.000 0.912 340 Q CB 1.807 30.564 28.738 0.032 0.000 1.244 340 Q HN 0.967 nan 8.270 nan 0.000 0.441 341 G N 1.944 110.772 108.800 0.045 0.000 2.406 341 G HA2 0.052 4.012 3.960 -0.000 0.000 0.251 341 G HA3 0.052 4.012 3.960 -0.000 0.000 0.251 341 G C -0.687 174.231 174.900 0.031 0.000 1.271 341 G CA -0.249 44.873 45.100 0.037 0.000 0.859 341 G HN 0.558 nan 8.290 nan 0.000 0.540 342 Q N 1.941 121.754 119.800 0.022 0.000 2.456 342 Q HA 0.165 4.505 4.340 -0.000 0.000 0.234 342 Q C 0.083 176.093 176.000 0.018 0.000 1.061 342 Q CA -0.856 54.958 55.803 0.017 0.000 0.896 342 Q CB 0.346 29.091 28.738 0.011 0.000 1.233 342 Q HN 0.374 nan 8.270 nan 0.000 0.506 343 R N 2.277 122.791 120.500 0.023 0.000 2.694 343 R HA 0.195 4.535 4.340 -0.000 0.000 0.268 343 R C 0.094 176.410 176.300 0.026 0.000 1.061 343 R CA 0.066 56.182 56.100 0.026 0.000 1.133 343 R CB 0.191 30.508 30.300 0.028 0.000 1.020 343 R HN 0.615 nan 8.270 nan 0.000 0.475 344 R N 0.694 121.217 120.500 0.038 0.000 2.679 344 R HA 0.252 4.592 4.340 -0.000 0.000 0.269 344 R C 0.172 176.508 176.300 0.060 0.000 1.076 344 R CA -0.277 55.850 56.100 0.046 0.000 1.160 344 R CB 0.340 30.688 30.300 0.081 0.000 1.054 344 R HN 0.663 nan 8.270 nan 0.000 0.507 345 A N 3.587 126.442 122.820 0.058 0.000 2.567 345 A HA 0.105 4.425 4.320 -0.000 0.000 0.240 345 A C -1.915 175.726 177.584 0.095 0.000 1.053 345 A CA -0.808 51.272 52.037 0.071 0.000 0.755 345 A CB -0.493 18.564 19.000 0.095 0.000 0.978 345 A HN 0.406 nan 8.150 nan 0.000 0.507 346 P HA 0.279 nan 4.420 nan 0.000 0.266 346 P C -0.810 176.550 177.300 0.099 0.000 1.195 346 P CA 0.259 63.411 63.100 0.085 0.000 0.768 346 P CB 0.435 32.163 31.700 0.047 0.000 0.838 347 L N 2.836 124.136 121.223 0.129 0.000 2.543 347 L HA 0.587 4.927 4.340 -0.000 0.000 0.265 347 L C -1.079 175.851 176.870 0.101 0.000 0.945 347 L CA -0.181 54.703 54.840 0.073 0.000 0.869 347 L CB 1.719 43.759 42.059 -0.031 0.000 1.294 347 L HN 0.455 nan 8.230 nan 0.000 0.405 348 S N 3.411 119.135 115.700 0.041 0.000 2.540 348 S HA 0.959 5.429 4.470 -0.000 0.000 0.275 348 S C -1.239 173.334 174.600 -0.046 0.000 1.123 348 S CA -0.718 57.502 58.200 0.033 0.000 0.907 348 S CB 1.939 65.170 63.200 0.052 0.000 1.081 348 S HN 0.496 nan 8.310 nan 0.000 0.476 349 V N 1.866 121.712 119.914 -0.114 0.000 2.876 349 V HA 0.687 4.807 4.120 -0.000 0.000 0.312 349 V C -0.919 174.951 176.094 -0.374 0.000 1.085 349 V CA -0.675 61.435 62.300 -0.316 0.000 0.945 349 V CB 2.147 33.654 31.823 -0.526 0.000 1.017 349 V HN 0.900 nan 8.190 nan 0.000 0.428 350 V N 3.818 123.514 119.914 -0.362 0.000 2.487 350 V HA 0.438 4.558 4.120 -0.000 0.000 0.298 350 V C -0.535 175.405 176.094 -0.256 0.000 1.028 350 V CA -0.324 61.855 62.300 -0.201 0.000 0.860 350 V CB 1.591 33.425 31.823 0.019 0.000 0.991 350 V HN 0.768 nan 8.190 nan 0.000 0.427 351 F N 2.577 122.562 119.950 0.058 0.000 2.949 351 F HA 0.192 4.719 4.527 -0.000 0.000 0.291 351 F C 1.604 177.434 175.800 0.051 0.000 1.214 351 F CA -0.374 57.652 58.000 0.042 0.000 1.381 351 F CB -0.226 38.784 39.000 0.017 0.000 1.066 351 F HN 0.591 nan 8.300 nan 0.000 0.520 352 T N -2.827 111.843 114.554 0.194 0.000 2.770 352 T HA 0.288 4.638 4.350 -0.000 0.000 0.281 352 T C -0.198 174.638 174.700 0.226 0.000 0.981 352 T CA -0.786 61.438 62.100 0.206 0.000 0.955 352 T CB 1.772 70.839 68.868 0.330 0.000 1.060 352 T HN 0.320 nan 8.240 nan 0.000 0.531 353 E N 0.962 121.317 120.200 0.258 0.000 2.191 353 E HA 0.422 4.771 4.350 -0.000 0.000 0.263 353 E C -2.777 173.958 176.600 0.225 0.000 0.881 353 E CA -2.661 53.852 56.400 0.188 0.000 0.757 353 E CB 1.503 31.311 29.700 0.180 0.000 1.147 353 E HN 0.372 nan 8.360 nan 0.000 0.414 354 P HA -0.018 nan 4.420 nan 0.000 0.271 354 P C -0.804 176.385 177.300 -0.186 0.000 1.233 354 P CA -0.006 62.876 63.100 -0.363 0.000 0.789 354 P CB 0.541 31.642 31.700 -0.998 0.000 0.951 355 Q N -0.312 119.397 119.800 -0.152 0.000 2.317 355 Q HA 0.423 4.763 4.340 -0.000 0.000 0.229 355 Q C -0.738 175.287 176.000 0.041 0.000 0.984 355 Q CA -0.673 55.115 55.803 -0.024 0.000 0.911 355 Q CB 0.708 29.396 28.738 -0.084 0.000 1.217 355 Q HN 0.164 nan 8.270 nan 0.000 0.501 356 V N 0.498 120.469 119.914 0.095 0.000 2.555 356 V HA 0.770 4.890 4.120 -0.000 0.000 0.302 356 V C -0.811 175.287 176.094 0.006 0.000 1.038 356 V CA -0.665 61.724 62.300 0.148 0.000 0.887 356 V CB 1.559 33.512 31.823 0.216 0.000 0.991 356 V HN 0.824 nan 8.190 nan 0.000 0.434 357 A N 2.875 125.715 122.820 0.034 0.000 2.449 357 A HA 0.873 5.193 4.320 -0.000 0.000 0.302 357 A C -0.593 177.026 177.584 0.059 0.000 1.048 357 A CA -0.546 51.492 52.037 0.002 0.000 0.708 357 A CB 2.100 21.091 19.000 -0.015 0.000 1.274 357 A HN 0.801 nan 8.150 nan 0.000 0.410 358 S N 1.022 116.752 115.700 0.050 0.000 2.532 358 S HA 0.734 5.204 4.470 -0.000 0.000 0.299 358 S C -1.215 173.429 174.600 0.074 0.000 1.105 358 S CA -0.389 57.858 58.200 0.078 0.000 1.018 358 S CB 1.103 64.345 63.200 0.071 0.000 1.021 358 S HN 1.079 nan 8.310 nan 0.000 0.483 359 V N 4.164 124.137 119.914 0.098 0.000 2.789 359 V HA 0.870 4.990 4.120 -0.000 0.000 0.311 359 V C 0.975 177.095 176.094 0.044 0.000 1.073 359 V CA 0.365 62.728 62.300 0.105 0.000 0.921 359 V CB 0.919 32.864 31.823 0.203 0.000 1.009 359 V HN 1.461 nan 8.190 nan 0.000 0.426 360 G N 3.514 112.325 108.800 0.018 0.000 2.539 360 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.256 360 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.256 360 G C -0.308 174.547 174.900 -0.075 0.000 1.233 360 G CA -0.100 44.961 45.100 -0.064 0.000 0.936 360 G HN 0.816 nan 8.290 nan 0.000 0.571 361 L N 1.394 122.536 121.223 -0.135 0.000 2.456 361 L HA 0.412 4.752 4.340 -0.000 0.000 0.272 361 L C 1.692 178.477 176.870 -0.142 0.000 1.189 361 L CA 0.255 55.019 54.840 -0.127 0.000 0.846 361 L CB 0.862 42.826 42.059 -0.158 0.000 1.111 361 L HN 0.988 nan 8.230 nan 0.000 0.475 362 S N 2.140 117.770 115.700 -0.117 0.000 2.624 362 S HA 0.112 4.582 4.470 -0.000 0.000 0.263 362 S C 0.810 175.265 174.600 -0.242 0.000 1.287 362 S CA -0.710 57.417 58.200 -0.121 0.000 0.990 362 S CB 1.116 64.276 63.200 -0.067 0.000 0.950 362 S HN 0.569 nan 8.310 nan 0.000 0.561 363 L N 1.234 122.304 121.223 -0.254 0.000 2.042 363 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 363 L C 2.692 179.403 176.870 -0.266 0.000 1.076 363 L CA 1.703 56.312 54.840 -0.385 0.000 0.749 363 L CB -0.741 41.176 42.059 -0.236 0.000 0.893 363 L HN 0.700 nan 8.230 nan 0.000 0.432 364 R N -0.502 119.911 120.500 -0.145 0.000 2.096 364 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 364 R C 2.192 178.429 176.300 -0.106 0.000 1.127 364 R CA 1.730 57.771 56.100 -0.098 0.000 0.968 364 R CB -0.788 29.480 30.300 -0.053 0.000 0.861 364 R HN 0.584 nan 8.270 nan 0.000 0.440 365 Q N 0.432 120.160 119.800 -0.119 0.000 2.084 365 Q HA -0.046 4.294 4.340 -0.000 0.000 0.202 365 Q C 2.247 178.185 176.000 -0.103 0.000 0.978 365 Q CA 1.205 56.952 55.803 -0.094 0.000 0.844 365 Q CB -0.115 28.573 28.738 -0.083 0.000 0.898 365 Q HN 0.308 nan 8.270 nan 0.000 0.426 366 I N 0.511 120.941 120.570 -0.233 0.000 2.252 366 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 366 I C 2.268 178.245 176.117 -0.234 0.000 1.102 366 I CA 0.860 61.969 61.300 -0.319 0.000 1.385 366 I CB -0.181 37.349 38.000 -0.783 0.000 1.064 366 I HN 0.174 nan 8.210 nan 0.000 0.414 367 E N 0.628 120.686 120.200 -0.236 0.000 2.038 367 E HA -0.301 4.049 4.350 -0.000 0.000 0.195 367 E C 1.722 178.330 176.600 0.014 0.000 1.000 367 E CA 1.856 58.234 56.400 -0.037 0.000 0.803 367 E CB -0.445 29.245 29.700 -0.018 0.000 0.750 367 E HN 0.472 nan 8.360 nan 0.000 0.448 368 D N -0.292 120.096 120.400 -0.021 0.000 2.104 368 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 368 D C 1.774 178.061 176.300 -0.021 0.000 0.994 368 D CA 0.929 54.919 54.000 -0.017 0.000 0.830 368 D CB 0.069 40.850 40.800 -0.031 0.000 0.959 368 D HN 0.018 nan 8.370 nan 0.000 0.452 369 L N -0.960 120.253 121.223 -0.016 0.000 2.202 369 L HA 0.083 4.423 4.340 -0.000 0.000 0.205 369 L C 1.233 177.964 176.870 -0.231 0.000 1.083 369 L CA 1.185 55.957 54.840 -0.114 0.000 0.790 369 L CB -0.672 41.324 42.059 -0.104 0.000 0.942 369 L HN 0.204 nan 8.230 nan 0.000 0.452 370 Y N -1.179 119.115 120.300 -0.009 0.000 2.507 370 Y HA 0.629 5.179 4.550 -0.000 0.000 0.254 370 Y C 0.639 176.637 175.900 0.164 0.000 1.171 370 Y CA 0.055 58.201 58.100 0.076 0.000 1.238 370 Y CB 0.430 38.947 38.460 0.095 0.000 1.148 370 Y HN 0.026 nan 8.280 nan 0.000 0.525 371 A N -0.168 122.783 122.820 0.218 0.000 2.609 371 A HA 0.639 4.959 4.320 -0.000 0.000 0.291 371 A C -1.504 176.137 177.584 0.095 0.000 1.096 371 A CA -0.566 51.586 52.037 0.191 0.000 0.684 371 A CB 1.343 20.528 19.000 0.308 0.000 1.282 371 A HN 0.122 nan 8.150 nan 0.000 0.412 372 D N -1.476 118.966 120.400 0.070 0.000 2.801 372 D HA 0.304 4.944 4.640 -0.000 0.000 0.277 372 D C 0.958 177.282 176.300 0.041 0.000 1.125 372 D CA 0.153 54.178 54.000 0.043 0.000 1.102 372 D CB -0.079 40.735 40.800 0.023 0.000 1.400 372 D HN 0.545 nan 8.370 nan 0.000 0.601 373 Q N -0.848 118.968 119.800 0.027 0.000 2.226 373 Q HA -0.113 4.227 4.340 -0.000 0.000 0.204 373 Q C -0.013 175.998 176.000 0.018 0.000 0.975 373 Q CA 1.613 57.429 55.803 0.023 0.000 0.866 373 Q CB -0.244 28.503 28.738 0.015 0.000 0.915 373 Q HN 0.413 nan 8.270 nan 0.000 0.440 374 D N -0.152 120.257 120.400 0.015 0.000 2.449 374 D HA 0.348 4.988 4.640 -0.000 0.000 0.210 374 D C -0.004 176.299 176.300 0.005 0.000 1.094 374 D CA 0.585 54.590 54.000 0.008 0.000 0.846 374 D CB 1.109 41.913 40.800 0.006 0.000 1.003 374 D HN 0.314 nan 8.370 nan 0.000 0.504 375 A N 0.300 123.127 122.820 0.012 0.000 2.606 375 A HA 0.766 5.085 4.320 -0.000 0.000 0.293 375 A C -1.647 175.949 177.584 0.019 0.000 1.082 375 A CA -0.478 51.563 52.037 0.006 0.000 0.685 375 A CB 1.903 20.909 19.000 0.010 0.000 1.284 375 A HN 0.014 nan 8.150 nan 0.000 0.408 376 A N 0.458 123.275 122.820 -0.005 0.000 2.381 376 A HA 0.652 4.971 4.320 -0.000 0.000 0.299 376 A C -0.273 177.331 177.584 0.034 0.000 1.049 376 A CA -0.347 51.692 52.037 0.004 0.000 0.715 376 A CB 0.839 19.707 19.000 -0.219 0.000 1.222 376 A HN 0.907 nan 8.150 nan 0.000 0.428 377 N N 1.631 120.435 118.700 0.173 0.000 2.378 377 N HA 0.213 4.953 4.740 -0.000 0.000 0.243 377 N C -0.755 174.939 175.510 0.307 0.000 1.137 377 N CA 0.028 53.203 53.050 0.208 0.000 0.862 377 N CB 0.080 38.700 38.487 0.222 0.000 1.116 377 N HN 0.697 nan 8.380 nan 0.000 0.499 378 Y N -1.647 118.719 120.300 0.110 0.000 2.581 378 Y HA 0.627 5.177 4.550 -0.000 0.000 0.345 378 Y C -0.825 175.113 175.900 0.062 0.000 1.036 378 Y CA -1.227 56.901 58.100 0.047 0.000 1.042 378 Y CB 0.712 39.155 38.460 -0.029 0.000 1.289 378 Y HN -0.176 nan 8.280 nan 0.000 0.471 379 V N -0.088 119.922 119.914 0.160 0.000 3.126 379 V HA 0.915 5.035 4.120 -0.000 0.000 0.314 379 V C -1.212 175.031 176.094 0.248 0.000 1.138 379 V CA -1.238 61.101 62.300 0.065 0.000 1.034 379 V CB 1.400 33.247 31.823 0.040 0.000 1.075 379 V HN 0.823 nan 8.190 nan 0.000 0.442 380 V N 0.887 120.880 119.914 0.132 0.000 2.555 380 V HA 0.861 4.981 4.120 -0.000 0.000 0.302 380 V C 0.685 176.762 176.094 -0.029 0.000 1.038 380 V CA 0.166 62.496 62.300 0.050 0.000 0.887 380 V CB 1.400 33.261 31.823 0.063 0.000 0.991 380 V HN 1.330 nan 8.190 nan 0.000 0.434 381 G N 2.693 111.445 108.800 -0.080 0.000 2.415 381 G HA2 0.642 4.602 3.960 -0.000 0.000 0.327 381 G HA3 0.642 4.602 3.960 -0.000 0.000 0.327 381 G C -1.118 173.714 174.900 -0.114 0.000 1.182 381 G CA -0.359 44.696 45.100 -0.075 0.000 0.924 381 G HN 0.622 nan 8.290 nan 0.000 0.470 382 Q N 0.607 120.342 119.800 -0.108 0.000 2.423 382 Q HA 0.686 5.026 4.340 -0.000 0.000 0.278 382 Q C -1.857 174.048 176.000 -0.158 0.000 1.097 382 Q CA -0.819 54.908 55.803 -0.127 0.000 0.809 382 Q CB 3.265 31.938 28.738 -0.108 0.000 1.391 382 Q HN 0.534 nan 8.270 nan 0.000 0.428 383 V N 1.429 121.214 119.914 -0.215 0.000 2.888 383 V HA 0.569 4.689 4.120 -0.000 0.000 0.309 383 V C -1.309 174.559 176.094 -0.376 0.000 1.114 383 V CA -0.336 61.774 62.300 -0.317 0.000 0.940 383 V CB 2.430 33.986 31.823 -0.444 0.000 1.021 383 V HN 0.817 nan 8.190 nan 0.000 0.426 384 S N 4.237 119.737 115.700 -0.334 0.000 2.508 384 S HA 0.538 5.008 4.470 -0.000 0.000 0.284 384 S C 0.154 174.546 174.600 -0.347 0.000 1.192 384 S CA -0.342 57.692 58.200 -0.277 0.000 1.070 384 S CB 0.798 63.908 63.200 -0.150 0.000 1.004 384 S HN 0.585 nan 8.310 nan 0.000 0.493 385 F N 2.229 122.148 119.950 -0.052 0.000 2.797 385 F HA 0.257 4.784 4.527 -0.000 0.000 0.302 385 F C 1.947 177.750 175.800 0.005 0.000 1.130 385 F CA -0.022 57.966 58.000 -0.020 0.000 1.387 385 F CB 0.013 38.999 39.000 -0.023 0.000 1.107 385 F HN 0.657 nan 8.300 nan 0.000 0.577 386 E N 0.080 120.355 120.200 0.125 0.000 2.106 386 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 386 E C 2.278 178.917 176.600 0.065 0.000 0.984 386 E CA 1.050 57.515 56.400 0.108 0.000 0.806 386 E CB -0.256 29.508 29.700 0.107 0.000 0.750 386 E HN 0.393 nan 8.360 nan 0.000 0.458 387 G N 0.071 108.886 108.800 0.024 0.000 3.337 387 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.246 387 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.246 387 G C 0.271 175.177 174.900 0.009 0.000 1.131 387 G CA -0.354 44.752 45.100 0.010 0.000 0.773 387 G HN -0.028 nan 8.290 nan 0.000 0.544 388 Q N 1.107 120.926 119.800 0.032 0.000 2.296 388 Q HA 0.226 4.566 4.340 -0.000 0.000 0.262 388 Q C 1.530 177.571 176.000 0.068 0.000 0.981 388 Q CA 0.238 56.071 55.803 0.049 0.000 0.905 388 Q CB 1.399 30.218 28.738 0.135 0.000 1.186 388 Q HN 0.182 nan 8.270 nan 0.000 0.399 389 G N 4.538 113.366 108.800 0.048 0.000 2.587 389 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.217 389 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.217 389 G C 1.255 176.172 174.900 0.028 0.000 1.240 389 G CA 1.097 46.218 45.100 0.035 0.000 0.794 389 G HN 0.648 nan 8.290 nan 0.000 0.580 390 R N 0.732 121.240 120.500 0.012 0.000 2.091 390 R HA -0.047 4.293 4.340 -0.000 0.000 0.238 390 R C 2.861 179.191 176.300 0.050 0.000 1.136 390 R CA 2.026 58.133 56.100 0.012 0.000 0.959 390 R CB -0.835 29.466 30.300 0.001 0.000 0.856 390 R HN 0.320 nan 8.270 nan 0.000 0.437 391 S N 0.152 115.902 115.700 0.083 0.000 2.365 391 S HA -0.207 4.263 4.470 -0.000 0.000 0.225 391 S C 1.872 176.521 174.600 0.081 0.000 1.039 391 S CA 1.628 59.881 58.200 0.088 0.000 1.033 391 S CB -0.393 62.897 63.200 0.149 0.000 0.887 391 S HN 0.427 nan 8.310 nan 0.000 0.447 392 R N 1.085 121.631 120.500 0.076 0.000 2.075 392 R HA -0.031 4.309 4.340 -0.000 0.000 0.232 392 R C 0.839 177.180 176.300 0.068 0.000 1.126 392 R CA 0.644 56.780 56.100 0.061 0.000 0.963 392 R CB -0.498 29.831 30.300 0.048 0.000 0.858 392 R HN 0.200 nan 8.270 nan 0.000 0.435 396 K N 1.617 122.065 120.400 0.080 0.000 2.455 396 K HA 0.154 4.474 4.320 -0.000 0.000 0.206 396 K C 0.706 177.333 176.600 0.045 0.000 1.027 396 K CA -0.504 55.815 56.287 0.053 0.000 1.113 396 K CB 0.264 32.775 32.500 0.019 0.000 0.850 396 K HN 0.506 nan 8.250 nan 0.000 0.503 397 N N 1.904 120.648 118.700 0.073 0.000 3.103 397 N HA 0.004 4.744 4.740 -0.000 0.000 0.305 397 N C -0.621 174.967 175.510 0.131 0.000 1.232 397 N CA 0.150 53.266 53.050 0.109 0.000 1.190 397 N CB 0.192 38.739 38.487 0.100 0.000 1.461 397 N HN -0.121 nan 8.380 nan 0.000 0.538 398 K N 0.468 120.942 120.400 0.123 0.000 2.464 398 K HA 0.701 5.021 4.320 -0.000 0.000 0.253 398 K C -0.139 176.564 176.600 0.171 0.000 0.933 398 K CA -0.696 55.705 56.287 0.190 0.000 0.801 398 K CB 2.646 35.222 32.500 0.127 0.000 1.271 398 K HN 0.540 nan 8.250 nan 0.000 0.430 399 G N 1.119 110.135 108.800 0.360 0.000 2.359 399 G HA2 0.166 4.126 3.960 -0.000 0.000 0.303 399 G HA3 0.166 4.126 3.960 -0.000 0.000 0.303 399 G C -2.043 172.949 174.900 0.153 0.000 1.293 399 G CA -1.074 44.200 45.100 0.291 0.000 0.964 399 G HN 0.371 nan 8.290 nan 0.000 0.531 400 L N -0.451 120.905 121.223 0.221 0.000 2.505 400 L HA 0.750 5.090 4.340 -0.000 0.000 0.259 400 L C -1.203 175.796 176.870 0.216 0.000 0.952 400 L CA -0.949 53.917 54.840 0.044 0.000 0.840 400 L CB 2.280 44.225 42.059 -0.190 0.000 1.358 400 L HN 0.880 nan 8.230 nan 0.000 0.409 401 L N 2.482 123.768 121.223 0.105 0.000 2.410 401 L HA 0.647 4.987 4.340 -0.000 0.000 0.270 401 L C -1.420 175.440 176.870 -0.017 0.000 0.983 401 L CA -0.071 54.847 54.840 0.131 0.000 0.822 401 L CB 1.866 44.065 42.059 0.233 0.000 1.285 401 L HN 0.424 nan 8.230 nan 0.000 0.409 402 N N 3.644 122.322 118.700 -0.037 0.000 2.392 402 N HA 0.638 5.378 4.740 -0.000 0.000 0.283 402 N C -1.280 174.071 175.510 -0.265 0.000 1.003 402 N CA -0.283 52.647 53.050 -0.199 0.000 0.892 402 N CB 2.495 40.821 38.487 -0.268 0.000 1.193 402 N HN 0.460 nan 8.380 nan 0.000 0.487 403 V N 2.822 122.570 119.914 -0.277 0.000 2.628 403 V HA 0.480 4.600 4.120 -0.000 0.000 0.306 403 V C -1.036 174.891 176.094 -0.278 0.000 1.045 403 V CA -0.629 61.608 62.300 -0.105 0.000 0.905 403 V CB 1.135 33.028 31.823 0.117 0.000 0.997 403 V HN 0.476 nan 8.190 nan 0.000 0.436 404 Y N 2.016 122.407 120.300 0.151 0.000 2.393 404 Y HA 0.820 5.370 4.550 -0.000 0.000 0.341 404 Y C 0.299 176.211 175.900 0.020 0.000 0.988 404 Y CA -0.635 57.497 58.100 0.053 0.000 1.078 404 Y CB 2.121 40.512 38.460 -0.115 0.000 1.203 404 Y HN 0.749 nan 8.280 nan 0.000 0.453 405 A N 1.593 124.534 122.820 0.201 0.000 2.515 405 A HA 0.401 4.721 4.320 -0.000 0.000 0.298 405 A C -1.325 176.285 177.584 0.044 0.000 1.059 405 A CA -0.887 51.212 52.037 0.105 0.000 0.698 405 A CB 1.187 20.278 19.000 0.152 0.000 1.289 405 A HN 0.683 nan 8.150 nan 0.000 0.404 406 D N 1.048 121.426 120.400 -0.036 0.000 2.451 406 D HA -0.024 4.616 4.640 -0.000 0.000 0.254 406 D C 1.190 177.551 176.300 0.102 0.000 1.204 406 D CA 0.263 54.282 54.000 0.033 0.000 0.896 406 D CB 0.558 41.420 40.800 0.103 0.000 1.136 406 D HN 0.625 nan 8.370 nan 0.000 0.499 407 R N 2.397 122.973 120.500 0.126 0.000 2.152 407 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 407 R C 1.389 177.736 176.300 0.079 0.000 1.117 407 R CA 1.390 57.544 56.100 0.090 0.000 0.981 407 R CB 0.274 30.617 30.300 0.072 0.000 0.870 407 R HN 0.412 nan 8.270 nan 0.000 0.451 408 T N -1.136 113.477 114.554 0.099 0.000 2.983 408 T HA -0.035 4.315 4.350 -0.000 0.000 0.250 408 T C 1.661 176.406 174.700 0.075 0.000 1.037 408 T CA 1.198 63.346 62.100 0.080 0.000 1.142 408 T CB 0.217 69.136 68.868 0.085 0.000 0.876 408 T HN 0.406 nan 8.240 nan 0.000 0.455 409 S N -0.144 115.611 115.700 0.090 0.000 2.497 409 S HA 0.424 4.894 4.470 -0.000 0.000 0.221 409 S C 1.913 176.562 174.600 0.081 0.000 1.037 409 S CA 0.782 59.032 58.200 0.082 0.000 0.920 409 S CB 0.190 63.446 63.200 0.095 0.000 0.800 409 S HN 0.648 nan 8.310 nan 0.000 0.505 410 G N 1.514 110.366 108.800 0.087 0.000 2.175 410 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.244 410 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.244 410 G C -0.140 174.829 174.900 0.114 0.000 0.982 410 G CA 0.221 45.376 45.100 0.091 0.000 0.641 410 G HN 0.834 nan 8.290 nan 0.000 0.527 411 E N 0.285 120.549 120.200 0.108 0.000 2.558 411 E HA 0.258 4.608 4.350 -0.000 0.000 0.255 411 E C 0.142 176.825 176.600 0.138 0.000 0.968 411 E CA -0.779 55.694 56.400 0.121 0.000 0.939 411 E CB 0.006 29.765 29.700 0.099 0.000 0.921 411 E HN 0.376 nan 8.360 nan 0.000 0.477 412 F N 5.780 125.751 119.950 0.036 0.000 2.504 412 F HA 0.081 4.608 4.527 -0.000 0.000 0.369 412 F C -0.048 175.763 175.800 0.017 0.000 1.082 412 F CA -0.412 57.609 58.000 0.036 0.000 1.216 412 F CB 0.621 39.656 39.000 0.058 0.000 1.108 412 F HN 0.544 nan 8.300 nan 0.000 0.554 413 L N 4.726 125.573 121.223 -0.627 0.000 2.388 413 L HA 0.526 4.866 4.340 -0.000 0.000 0.209 413 L C 1.021 177.480 176.870 -0.683 0.000 1.061 413 L CA 0.812 55.321 54.840 -0.551 0.000 0.834 413 L CB -0.639 41.144 42.059 -0.461 0.000 1.029 413 L HN 0.861 nan 8.230 nan 0.000 0.473 414 G N -1.829 106.413 108.800 -0.930 0.000 2.316 414 G HA2 0.605 4.565 3.960 -0.000 0.000 0.296 414 G HA3 0.605 4.565 3.960 -0.000 0.000 0.296 414 G C -2.048 172.839 174.900 -0.022 0.000 1.399 414 G CA 0.028 44.856 45.100 -0.453 0.000 0.833 414 G HN 0.297 nan 8.290 nan 0.000 0.565 415 A N -0.610 122.333 122.820 0.206 0.000 2.612 415 A HA 0.910 5.230 4.320 -0.000 0.000 0.293 415 A C -0.807 176.919 177.584 0.235 0.000 1.075 415 A CA -0.452 51.748 52.037 0.272 0.000 0.680 415 A CB 1.709 20.925 19.000 0.359 0.000 1.279 415 A HN 0.761 nan 8.150 nan 0.000 0.411 419 G N 4.568 113.089 108.800 -0.466 0.000 2.322 419 G HA2 0.504 4.464 3.960 -0.000 0.000 0.295 419 G HA3 0.504 4.464 3.960 -0.000 0.000 0.295 419 G C -3.619 170.982 174.900 -0.498 0.000 1.369 419 G CA -0.895 43.841 45.100 -0.608 0.000 0.821 419 G HN 0.271 nan 8.290 nan 0.000 0.536 420 P HA 0.441 nan 4.420 nan 0.000 0.275 420 P C 0.620 177.784 177.300 -0.227 0.000 1.227 420 P CA 1.287 64.222 63.100 -0.276 0.000 0.781 420 P CB 1.468 33.042 31.700 -0.211 0.000 0.906 421 A N 2.214 124.983 122.820 -0.085 0.000 2.826 421 A HA -0.216 4.104 4.320 -0.000 0.000 0.274 421 A C 1.728 179.293 177.584 -0.031 0.000 1.443 421 A CA 1.083 53.132 52.037 0.020 0.000 0.833 421 A CB -2.369 16.689 19.000 0.096 0.000 1.023 421 A HN 0.650 nan 8.150 nan 0.000 0.600 422 A N 0.056 122.811 122.820 -0.108 0.000 1.978 422 A HA -0.082 4.238 4.320 -0.000 0.000 0.220 422 A C 1.844 179.385 177.584 -0.072 0.000 1.170 422 A CA 1.960 53.944 52.037 -0.088 0.000 0.636 422 A CB -0.552 18.388 19.000 -0.100 0.000 0.810 422 A HN 1.302 nan 8.150 nan 0.000 0.448 423 E N -1.128 118.987 120.200 -0.142 0.000 2.153 423 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 423 E C 1.702 178.284 176.600 -0.030 0.000 0.988 423 E CA 1.486 57.794 56.400 -0.153 0.000 0.811 423 E CB -0.548 29.035 29.700 -0.195 0.000 0.746 423 E HN 0.740 nan 8.360 nan 0.000 0.466 424 H N 0.583 119.711 119.070 0.098 0.000 2.355 424 H HA 0.043 4.599 4.556 -0.000 0.000 0.303 424 H C 2.312 177.668 175.328 0.047 0.000 1.061 424 H CA 1.009 57.095 56.048 0.063 0.000 1.368 424 H CB 0.032 29.784 29.762 -0.016 0.000 1.412 424 H HN 0.196 nan 8.280 nan 0.000 0.523 425 I N 0.839 121.495 120.570 0.142 0.000 2.264 425 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 425 I C 2.632 178.803 176.117 0.089 0.000 1.111 425 I CA 1.201 62.558 61.300 0.094 0.000 1.382 425 I CB -1.656 36.398 38.000 0.089 0.000 1.060 425 I HN 0.220 nan 8.210 nan 0.000 0.418 426 G N -0.096 108.749 108.800 0.075 0.000 2.418 426 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 426 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 426 G C 1.551 176.474 174.900 0.038 0.000 1.158 426 G CA 0.872 45.997 45.100 0.043 0.000 0.771 426 G HN 0.398 nan 8.290 nan 0.000 0.545 427 H N -0.650 118.440 119.070 0.033 0.000 2.353 427 H HA 0.018 4.574 4.556 -0.000 0.000 0.300 427 H C 2.345 177.640 175.328 -0.055 0.000 1.090 427 H CA 1.270 57.332 56.048 0.024 0.000 1.327 427 H CB -0.153 29.564 29.762 -0.075 0.000 1.383 427 H HN 0.281 nan 8.280 nan 0.000 0.508 428 L N 0.193 121.423 121.223 0.012 0.000 2.046 428 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 428 L C 1.852 178.750 176.870 0.047 0.000 1.077 428 L CA 1.438 56.237 54.840 -0.069 0.000 0.747 428 L CB -0.405 41.607 42.059 -0.077 0.000 0.896 428 L HN 0.273 nan 8.230 nan 0.000 0.432 429 L N -1.194 120.082 121.223 0.088 0.000 2.109 429 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 429 L C 2.615 179.690 176.870 0.342 0.000 1.086 429 L CA 1.009 55.929 54.840 0.135 0.000 0.760 429 L CB -0.851 41.324 42.059 0.193 0.000 0.910 429 L HN 0.346 nan 8.230 nan 0.000 0.437 430 A N -0.642 122.364 122.820 0.309 0.000 1.930 430 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 430 A C 1.847 179.664 177.584 0.390 0.000 1.175 430 A CA 1.135 53.364 52.037 0.320 0.000 0.627 430 A CB -0.764 18.374 19.000 0.230 0.000 0.815 430 A HN 0.463 nan 8.150 nan 0.000 0.443 431 W N -0.133 121.232 121.300 0.109 0.000 2.388 431 W HA 0.038 4.698 4.660 -0.000 0.000 0.294 431 W C 2.749 179.326 176.519 0.097 0.000 1.212 431 W CA 0.896 58.296 57.345 0.092 0.000 1.271 431 W CB -0.773 28.731 29.460 0.074 0.000 1.126 431 W HN 0.390 nan 8.180 nan 0.000 0.535 432 A N 0.326 123.348 122.820 0.337 0.000 1.877 432 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 432 A C 2.072 179.843 177.584 0.312 0.000 1.186 432 A CA 2.202 54.380 52.037 0.235 0.000 0.620 432 A CB -0.740 18.300 19.000 0.066 0.000 0.822 432 A HN 0.192 nan 8.150 nan 0.000 0.443 433 R N -0.097 120.659 120.500 0.427 0.000 2.075 433 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 433 R C 2.270 178.677 176.300 0.179 0.000 1.126 433 R CA 2.144 58.450 56.100 0.343 0.000 0.963 433 R CB -0.712 29.737 30.300 0.248 0.000 0.858 433 R HN 0.633 nan 8.270 nan 0.000 0.435 434 Q N -0.103 119.786 119.800 0.150 0.000 2.226 434 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 434 Q C 1.385 177.422 176.000 0.062 0.000 0.975 434 Q CA 1.652 57.498 55.803 0.072 0.000 0.866 434 Q CB 0.139 28.884 28.738 0.012 0.000 0.915 434 Q HN 0.544 nan 8.270 nan 0.000 0.440 435 Q N -0.080 119.777 119.800 0.095 0.000 2.403 435 Q HA 0.029 4.369 4.340 -0.000 0.000 0.203 435 Q C -0.512 175.544 176.000 0.093 0.000 0.932 435 Q CA -0.059 55.792 55.803 0.080 0.000 0.945 435 Q CB 0.369 29.165 28.738 0.096 0.000 1.045 435 Q HN 0.319 nan 8.270 nan 0.000 0.511 439 V N -0.438 119.550 119.914 0.123 0.000 2.407 439 V HA -0.137 3.983 4.120 -0.000 0.000 0.248 439 V C 2.381 178.513 176.094 0.063 0.000 1.055 439 V CA 1.921 64.270 62.300 0.081 0.000 1.049 439 V CB -1.658 30.218 31.823 0.088 0.000 0.662 439 V HN 0.839 nan 8.190 nan 0.000 0.455 440 Q N 2.133 121.972 119.800 0.065 0.000 2.061 440 Q HA 0.101 4.441 4.340 -0.000 0.000 0.204 440 Q C 1.642 177.679 176.000 0.062 0.000 0.984 440 Q CA 1.761 57.599 55.803 0.057 0.000 0.846 440 Q CB -0.939 27.830 28.738 0.051 0.000 0.902 440 Q HN 0.842 nan 8.270 nan 0.000 0.421 447 F N 1.505 121.508 119.950 0.088 0.000 2.445 447 F HA 0.402 4.929 4.527 -0.000 0.000 0.348 447 F C 0.441 176.327 175.800 0.143 0.000 1.125 447 F CA -0.766 57.295 58.000 0.101 0.000 0.983 447 F CB 1.249 40.292 39.000 0.072 0.000 1.198 447 F HN 0.253 nan 8.300 nan 0.000 0.436 448 Y N 2.148 122.541 120.300 0.155 0.000 2.279 448 Y HA 0.222 4.772 4.550 -0.000 0.000 0.350 448 Y C -0.088 175.929 175.900 0.195 0.000 1.288 448 Y CA 0.242 58.420 58.100 0.129 0.000 1.547 448 Y CB 0.483 38.978 38.460 0.059 0.000 1.381 448 Y HN 0.589 nan 8.280 nan 0.000 0.630 449 H N 2.068 121.069 119.070 -0.115 0.000 2.856 449 H HA 0.444 5.000 4.556 -0.000 0.000 0.355 449 H C -2.835 172.505 175.328 0.020 0.000 1.079 449 H CA -2.133 53.896 56.048 -0.032 0.000 1.240 449 H CB 1.590 31.286 29.762 -0.111 0.000 1.701 449 H HN 0.320 nan 8.280 nan 0.000 0.527 450 P HA 0.342 nan 4.420 nan 0.000 0.303 450 P C -1.404 175.836 177.300 -0.101 0.000 1.370 450 P CA -0.662 62.126 63.100 -0.521 0.000 0.854 450 P CB 1.468 32.805 31.700 -0.605 0.000 0.946 451 V N 0.637 120.555 119.914 0.007 0.000 3.159 451 V HA 0.431 4.551 4.120 -0.000 0.000 0.308 451 V C 1.311 177.468 176.094 0.104 0.000 1.190 451 V CA -0.935 61.409 62.300 0.074 0.000 1.037 451 V CB 1.564 33.464 31.823 0.128 0.000 1.060 451 V HN 0.289 nan 8.190 nan 0.000 0.437 452 I N -0.273 120.360 120.570 0.105 0.000 2.361 452 I HA -0.134 4.036 4.170 -0.000 0.000 0.251 452 I C 2.345 178.598 176.117 0.228 0.000 1.133 452 I CA 1.559 62.954 61.300 0.158 0.000 1.413 452 I CB -0.216 37.829 38.000 0.075 0.000 1.073 452 I HN 0.856 nan 8.210 nan 0.000 0.424 453 E N 1.040 121.362 120.200 0.203 0.000 2.219 453 E HA -0.248 4.102 4.350 -0.000 0.000 0.198 453 E C 1.902 178.704 176.600 0.337 0.000 0.998 453 E CA 1.072 57.641 56.400 0.281 0.000 0.818 453 E CB -0.227 29.631 29.700 0.263 0.000 0.741 453 E HN 0.495 nan 8.360 nan 0.000 0.477 454 E N -0.506 119.837 120.200 0.239 0.000 2.204 454 E HA -0.134 4.215 4.350 -0.000 0.000 0.195 454 E C 2.117 178.709 176.600 -0.012 0.000 0.990 454 E CA 0.832 57.285 56.400 0.088 0.000 0.821 454 E CB -0.203 29.562 29.700 0.108 0.000 0.750 454 E HN 0.410 nan 8.360 nan 0.000 0.477 455 G N 1.383 110.222 108.800 0.064 0.000 2.422 455 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 455 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 455 G C 1.541 176.381 174.900 -0.099 0.000 1.140 455 G CA 0.307 45.353 45.100 -0.090 0.000 0.775 455 G HN 0.160 nan 8.290 nan 0.000 0.545 456 L N 0.902 122.162 121.223 0.061 0.000 2.046 456 L HA 0.056 4.396 4.340 -0.000 0.000 0.208 456 L C 2.662 179.482 176.870 -0.083 0.000 1.077 456 L CA 2.205 57.082 54.840 0.062 0.000 0.747 456 L CB -0.635 41.551 42.059 0.213 0.000 0.896 456 L HN 0.266 nan 8.230 nan 0.000 0.432 457 R N -1.216 119.106 120.500 -0.297 0.000 2.105 457 R HA -0.165 4.175 4.340 -0.000 0.000 0.239 457 R C 1.942 178.047 176.300 -0.325 0.000 1.135 457 R CA 1.998 57.718 56.100 -0.633 0.000 0.967 457 R CB -0.431 29.165 30.300 -1.173 0.000 0.861 457 R HN 0.458 nan 8.270 nan 0.000 0.442 458 T N 0.701 115.109 114.554 -0.243 0.000 2.674 458 T HA -0.118 4.232 4.350 -0.000 0.000 0.265 458 T C 1.882 176.488 174.700 -0.157 0.000 1.039 458 T CA 1.488 63.477 62.100 -0.186 0.000 1.150 458 T CB -0.419 68.338 68.868 -0.186 0.000 0.864 458 T HN 0.481 nan 8.240 nan 0.000 0.427 459 A N 1.306 124.033 122.820 -0.154 0.000 1.883 459 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 459 A C 2.350 179.883 177.584 -0.085 0.000 1.186 459 A CA 1.432 53.398 52.037 -0.119 0.000 0.624 459 A CB -1.010 17.927 19.000 -0.104 0.000 0.822 459 A HN 0.479 nan 8.150 nan 0.000 0.444 460 L N -1.317 119.856 121.223 -0.083 0.000 2.046 460 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 460 L C 2.898 179.737 176.870 -0.053 0.000 1.077 460 L CA 1.639 56.447 54.840 -0.054 0.000 0.747 460 L CB -0.491 41.538 42.059 -0.050 0.000 0.896 460 L HN 0.366 nan 8.230 nan 0.000 0.432 461 R N -0.171 120.277 120.500 -0.087 0.000 2.083 461 R HA -0.219 4.121 4.340 -0.000 0.000 0.237 461 R C 2.022 178.288 176.300 -0.057 0.000 1.137 461 R CA 1.946 58.002 56.100 -0.074 0.000 0.951 461 R CB -0.446 29.795 30.300 -0.098 0.000 0.851 461 R HN 0.312 nan 8.270 nan 0.000 0.434 462 D N 0.141 120.501 120.400 -0.066 0.000 2.092 462 D HA -0.154 4.486 4.640 -0.000 0.000 0.193 462 D C 1.764 178.042 176.300 -0.035 0.000 0.994 462 D CA 1.805 55.771 54.000 -0.056 0.000 0.828 462 D CB -0.101 40.656 40.800 -0.071 0.000 0.963 462 D HN 0.245 nan 8.370 nan 0.000 0.450 463 A N 0.235 123.040 122.820 -0.025 0.000 1.877 463 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 463 A C 2.209 179.799 177.584 0.011 0.000 1.186 463 A CA 2.063 54.102 52.037 0.004 0.000 0.620 463 A CB -0.984 18.035 19.000 0.032 0.000 0.822 463 A HN 0.448 nan 8.150 nan 0.000 0.443 464 Q N -0.293 119.510 119.800 0.006 0.000 2.135 464 Q HA -0.318 4.022 4.340 -0.000 0.000 0.204 464 Q C 2.048 178.048 176.000 -0.000 0.000 0.981 464 Q CA 2.191 58.001 55.803 0.010 0.000 0.856 464 Q CB -0.190 28.552 28.738 0.007 0.000 0.902 464 Q HN 0.862 nan 8.270 nan 0.000 0.425 465 Q N -0.238 119.554 119.800 -0.013 0.000 2.436 465 Q HA -0.046 4.294 4.340 -0.000 0.000 0.209 465 Q C 1.000 176.990 176.000 -0.018 0.000 0.965 465 Q CA 1.164 56.954 55.803 -0.020 0.000 0.910 465 Q CB 0.100 28.821 28.738 -0.029 0.000 0.980 465 Q HN 0.246 nan 8.270 nan 0.000 0.491 466 K N 0.144 120.538 120.400 -0.011 0.000 2.393 466 K HA 0.210 4.530 4.320 -0.000 0.000 0.193 466 K C -0.001 176.599 176.600 -0.001 0.000 1.026 466 K CA -0.137 56.144 56.287 -0.010 0.000 1.064 466 K CB 0.240 32.732 32.500 -0.012 0.000 0.833 466 K HN 0.220 nan 8.250 nan 0.000 0.521 467 L N 0.610 121.838 121.223 0.009 0.000 2.473 467 L HA 0.034 4.373 4.340 -0.000 0.000 0.268 467 L C 1.214 178.092 176.870 0.012 0.000 1.215 467 L CA -0.277 54.575 54.840 0.020 0.000 0.823 467 L CB 0.445 42.522 42.059 0.030 0.000 1.099 467 L HN 0.092 nan 8.230 nan 0.000 0.483 468 A N 2.753 125.585 122.820 0.021 0.000 2.291 468 A HA 0.203 4.522 4.320 -0.000 0.000 0.220 468 A C 0.547 178.141 177.584 0.016 0.000 1.262 468 A CA -0.068 51.978 52.037 0.016 0.000 0.867 468 A CB -0.599 18.414 19.000 0.022 0.000 0.888 468 A HN 0.407 nan 8.150 nan 0.000 0.487 469 I N 1.197 121.777 120.570 0.016 0.000 2.581 469 I HA 0.156 4.325 4.170 -0.000 0.000 0.288 469 I C -0.100 176.019 176.117 0.004 0.000 1.047 469 I CA -0.637 60.673 61.300 0.017 0.000 1.374 469 I CB 0.511 38.525 38.000 0.024 0.000 1.423 469 I HN 0.253 nan 8.210 nan 0.000 0.549 470 E N 5.920 126.125 120.200 0.009 0.000 2.415 470 E HA 0.000 4.350 4.350 -0.000 0.000 0.263 470 E C 0.738 177.331 176.600 -0.012 0.000 0.995 470 E CA 0.001 56.402 56.400 0.001 0.000 0.915 470 E CB 0.311 30.025 29.700 0.023 0.000 0.951 470 E HN 0.408 nan 8.360 nan 0.000 0.449 471 K N 2.522 122.882 120.400 -0.066 0.000 2.005 471 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 471 K C 1.614 178.176 176.600 -0.064 0.000 1.044 471 K CA 0.935 57.157 56.287 -0.110 0.000 0.942 471 K CB -0.349 32.014 32.500 -0.228 0.000 0.727 471 K HN 0.503 nan 8.250 nan 0.000 0.439 472 H N 1.395 120.475 119.070 0.017 0.000 2.557 472 H HA -0.094 4.462 4.556 -0.000 0.000 0.287 472 H C -0.153 175.190 175.328 0.024 0.000 1.043 472 H CA 0.794 56.853 56.048 0.019 0.000 1.226 472 H CB -0.086 29.686 29.762 0.017 0.000 1.361 472 H HN 0.437 nan 8.280 nan 0.000 0.592 476 E N -0.225 120.038 120.200 0.106 0.000 2.371 476 E HA 0.072 4.422 4.350 -0.000 0.000 0.194 476 E C -0.553 176.164 176.600 0.196 0.000 1.012 476 E CA 0.740 57.215 56.400 0.126 0.000 0.860 476 E CB 0.428 30.195 29.700 0.110 0.000 0.811 476 E HN 0.365 nan 8.360 nan 0.000 0.502 477 F N 1.167 121.139 119.950 0.038 0.000 2.518 477 F HA 0.370 4.897 4.527 -0.000 0.000 0.323 477 F C -0.378 175.443 175.800 0.036 0.000 1.129 477 F CA -0.907 57.115 58.000 0.036 0.000 0.920 477 F CB 0.882 39.897 39.000 0.026 0.000 1.160 477 F HN -0.301 nan 8.300 nan 0.000 0.440 481 H N 0.000 119.074 119.070 0.006 0.000 2.539 481 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 481 H CA 0.000 56.054 56.048 0.009 0.000 1.023 481 H CB 0.000 29.767 29.762 0.008 0.000 1.292 481 H HN 0.000 nan 8.280 nan 0.000 0.496