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 3mu7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSLDIAVYWG QSFDERSLEA TcDSGNYAYV IIGFLNTFGG GQTPALDISG DATA SEQUENCE HSPKGLEPQI KHcQSKNVKV LLSIGGPAGP YSLDSRNDAN DLAVYLHKNF DATA SEQUENCE LLPPAGTSES RPFGNAVLDG IDFHIEHGGP SQYQLLANIL SSFRLSGSEF DATA SEQUENCE ALTAAPQcVY PDPNLGTVIN SATFDAIWVQ FYNNPQcSYS ASNASALMNA DATA SEQUENCE WKEWSMKART DKVFLGFPAH PDAAGSGYMP PTKVKFSVFP NAQDSTKFGG DATA SEQUENCE IMLWDSYWDT VSQFSNKILG KGV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 1 G C 0.000 174.909 174.900 0.016 0.000 0.946 1 G CA 0.000 45.107 45.100 0.012 0.000 0.502 2 S N -0.742 114.969 115.700 0.017 0.000 3.889 2 S HA 0.489 4.949 4.470 -0.018 0.000 0.185 2 S C -0.190 174.419 174.600 0.015 0.000 0.937 2 S CA 0.118 58.328 58.200 0.017 0.000 0.985 2 S CB -0.080 63.129 63.200 0.016 0.000 1.299 2 S HN 0.490 nan 8.310 nan 0.000 0.673 3 L N 3.457 124.691 121.223 0.019 0.000 2.265 3 L HA 0.541 4.870 4.340 -0.018 0.000 0.289 3 L C -1.672 175.239 176.870 0.068 0.000 1.033 3 L CA -0.299 54.552 54.840 0.018 0.000 0.814 3 L CB 1.304 43.380 42.059 0.028 0.000 1.203 3 L HN 0.281 nan 8.230 nan 0.000 0.423 4 D N 6.162 126.609 120.400 0.079 0.000 2.277 4 D HA 0.397 5.026 4.640 -0.018 0.000 0.249 4 D C -0.300 176.211 176.300 0.351 0.000 1.134 4 D CA 0.394 54.525 54.000 0.219 0.000 0.863 4 D CB 1.478 42.463 40.800 0.308 0.000 1.143 4 D HN 0.369 nan 8.370 nan 0.000 0.458 5 I N 1.502 122.284 120.570 0.354 0.000 2.436 5 I HA 0.453 4.612 4.170 -0.018 0.000 0.289 5 I C 0.031 176.348 176.117 0.334 0.000 1.010 5 I CA -0.985 60.548 61.300 0.388 0.000 1.098 5 I CB 1.870 40.097 38.000 0.379 0.000 1.266 5 I HN 0.249 nan 8.210 nan 0.000 0.434 6 A N 5.964 128.856 122.820 0.121 0.000 2.306 6 A HA 0.784 5.093 4.320 -0.018 0.000 0.314 6 A C -0.870 176.547 177.584 -0.279 0.000 1.164 6 A CA -0.533 51.346 52.037 -0.264 0.000 0.822 6 A CB 1.640 19.976 19.000 -1.106 0.000 1.130 6 A HN 0.510 nan 8.150 nan 0.000 0.496 7 V N 2.805 122.481 119.914 -0.396 0.000 2.841 7 V HA 0.532 4.641 4.120 -0.018 0.000 0.310 7 V C -1.583 174.267 176.094 -0.407 0.000 1.090 7 V CA -0.645 61.430 62.300 -0.374 0.000 0.930 7 V CB 1.734 33.170 31.823 -0.644 0.000 1.014 7 V HN 0.823 nan 8.190 nan 0.000 0.425 8 Y N 4.495 124.652 120.300 -0.237 0.000 2.319 8 Y HA 0.398 4.937 4.550 -0.018 0.000 0.328 8 Y C -0.153 175.611 175.900 -0.227 0.000 1.133 8 Y CA 0.648 58.617 58.100 -0.220 0.000 1.265 8 Y CB 1.160 39.511 38.460 -0.181 0.000 1.218 8 Y HN 0.775 nan 8.280 nan 0.000 0.508 9 W N 1.925 123.093 121.300 -0.220 0.000 2.864 9 W HA 0.573 5.221 4.660 -0.020 0.000 0.343 9 W C 0.215 176.611 176.519 -0.205 0.000 1.109 9 W CA -0.305 56.898 57.345 -0.236 0.000 1.192 9 W CB 2.023 31.325 29.460 -0.264 0.000 1.426 9 W HN 0.648 nan 8.180 nan 0.000 0.529 10 G N 2.520 110.673 108.800 -1.078 0.000 2.192 10 G HA2 -0.283 3.666 3.960 -0.018 0.000 0.193 10 G HA3 -0.283 3.666 3.960 -0.018 0.000 0.193 10 G C 0.416 175.040 174.900 -0.461 0.000 0.999 10 G CA 0.228 44.831 45.100 -0.829 0.000 0.659 10 G HN 0.456 nan 8.290 nan 0.000 0.503 11 Q N 0.406 119.910 119.800 -0.494 0.000 2.425 11 Q HA 0.502 4.831 4.340 -0.018 0.000 0.204 11 Q C 0.914 176.654 176.000 -0.432 0.000 0.933 11 Q CA 1.105 56.707 55.803 -0.336 0.000 0.939 11 Q CB 0.912 29.448 28.738 -0.337 0.000 1.044 11 Q HN 0.497 nan 8.270 nan 0.000 0.513 12 S N -1.226 114.134 115.700 -0.566 0.000 2.566 12 S HA 0.263 4.722 4.470 -0.018 0.000 0.273 12 S C -0.297 173.997 174.600 -0.511 0.000 1.157 12 S CA -0.741 57.068 58.200 -0.653 0.000 0.938 12 S CB 0.203 62.593 63.200 -1.350 0.000 1.087 12 S HN 0.199 nan 8.310 nan 0.000 0.474 13 F N 3.560 123.167 119.950 -0.571 0.000 2.192 13 F HA -0.038 4.480 4.527 -0.015 0.000 0.301 13 F C 1.393 177.031 175.800 -0.269 0.000 1.079 13 F CA 1.934 59.600 58.000 -0.557 0.000 1.303 13 F CB 0.231 39.017 39.000 -0.357 0.000 1.024 13 F HN 0.644 nan 8.300 nan 0.000 0.494 14 D N 0.507 120.773 120.400 -0.223 0.000 2.342 14 D HA -0.015 4.614 4.640 -0.018 0.000 0.221 14 D C 0.411 176.661 176.300 -0.083 0.000 1.101 14 D CA 0.103 54.008 54.000 -0.158 0.000 0.837 14 D CB -0.415 40.369 40.800 -0.027 0.000 0.938 14 D HN 0.589 nan 8.370 nan 0.000 0.508 15 E N 0.884 121.015 120.200 -0.114 0.000 2.392 15 E HA 0.074 4.413 4.350 -0.018 0.000 0.259 15 E C 0.392 177.017 176.600 0.042 0.000 1.108 15 E CA -0.767 55.638 56.400 0.008 0.000 0.916 15 E CB 1.316 30.928 29.700 -0.147 0.000 0.989 15 E HN -0.118 nan 8.360 nan 0.000 0.432 16 R N 1.519 122.069 120.500 0.082 0.000 2.523 16 R HA -0.068 4.261 4.340 -0.018 0.000 0.281 16 R C -0.093 176.349 176.300 0.237 0.000 0.969 16 R CA 0.472 56.640 56.100 0.113 0.000 1.093 16 R CB 0.279 30.648 30.300 0.114 0.000 0.917 16 R HN 0.721 nan 8.270 nan 0.000 0.408 17 S N 3.851 119.636 115.700 0.142 0.000 2.572 17 S HA -0.091 4.368 4.470 -0.018 0.000 0.267 17 S C 1.292 175.888 174.600 -0.006 0.000 1.361 17 S CA -0.578 57.695 58.200 0.121 0.000 1.009 17 S CB 0.803 63.987 63.200 -0.025 0.000 0.888 17 S HN 0.694 nan 8.310 nan 0.000 0.553 18 L N 1.621 122.553 121.223 -0.485 0.000 2.012 18 L HA -0.120 4.209 4.340 -0.018 0.000 0.210 18 L C 2.700 179.275 176.870 -0.491 0.000 1.073 18 L CA 2.484 56.654 54.840 -1.118 0.000 0.748 18 L CB -1.394 39.722 42.059 -1.572 0.000 0.891 18 L HN 0.993 nan 8.230 nan 0.000 0.431 19 E N -0.482 119.538 120.200 -0.299 0.000 2.077 19 E HA -0.220 4.119 4.350 -0.018 0.000 0.193 19 E C 1.959 178.540 176.600 -0.031 0.000 0.989 19 E CA 1.279 57.615 56.400 -0.106 0.000 0.800 19 E CB -0.626 28.977 29.700 -0.162 0.000 0.746 19 E HN 0.520 nan 8.360 nan 0.000 0.452 20 A N 1.365 124.152 122.820 -0.055 0.000 1.969 20 A HA -0.102 4.207 4.320 -0.018 0.000 0.218 20 A C 2.390 180.005 177.584 0.051 0.000 1.169 20 A CA 1.751 53.789 52.037 0.003 0.000 0.635 20 A CB -0.896 18.107 19.000 0.005 0.000 0.810 20 A HN 0.316 nan 8.150 nan 0.000 0.445 21 T N -0.592 113.985 114.554 0.038 0.000 2.684 21 T HA -0.205 4.134 4.350 -0.018 0.000 0.267 21 T C 1.908 176.717 174.700 0.181 0.000 1.036 21 T CA 1.740 63.916 62.100 0.127 0.000 1.148 21 T CB -0.665 68.216 68.868 0.021 0.000 0.863 21 T HN 0.588 nan 8.240 nan 0.000 0.436 22 c N 1.635 120.266 118.600 0.052 0.000 2.425 22 c HA -0.060 4.499 4.570 -0.018 0.000 0.277 22 c C 2.488 176.616 174.090 0.062 0.000 1.280 22 c CA 0.249 56.614 56.329 0.059 0.000 1.744 22 c CB -1.001 41.487 42.510 -0.036 0.000 1.989 22 c HN 0.542 nan 8.230 nan 0.000 0.491 23 D N 1.136 121.585 120.400 0.083 0.000 2.309 23 D HA -0.084 4.545 4.640 -0.018 0.000 0.212 23 D C 2.241 178.562 176.300 0.035 0.000 0.968 23 D CA 1.472 55.518 54.000 0.077 0.000 0.882 23 D CB -0.343 40.515 40.800 0.097 0.000 0.918 23 D HN 0.651 nan 8.370 nan 0.000 0.503 24 S N -0.284 115.438 115.700 0.037 0.000 2.419 24 S HA -0.075 4.384 4.470 -0.018 0.000 0.235 24 S C 1.965 176.518 174.600 -0.079 0.000 1.019 24 S CA 1.398 59.587 58.200 -0.018 0.000 0.982 24 S CB -0.460 62.722 63.200 -0.029 0.000 0.789 24 S HN 0.326 nan 8.310 nan 0.000 0.490 25 G N 1.296 110.050 108.800 -0.076 0.000 2.168 25 G HA2 -0.292 3.657 3.960 -0.018 0.000 0.263 25 G HA3 -0.292 3.657 3.960 -0.018 0.000 0.263 25 G C 0.584 175.385 174.900 -0.165 0.000 0.977 25 G CA 0.463 45.509 45.100 -0.089 0.000 0.659 25 G HN 0.567 nan 8.290 nan 0.000 0.533 26 N N -0.632 117.844 118.700 -0.374 0.000 2.424 26 N HA 0.205 4.934 4.740 -0.018 0.000 0.178 26 N C 0.162 175.381 175.510 -0.484 0.000 1.060 26 N CA 0.580 53.303 53.050 -0.545 0.000 0.901 26 N CB 0.079 38.042 38.487 -0.873 0.000 0.979 26 N HN 0.623 nan 8.380 nan 0.000 0.451 27 Y N -1.266 119.055 120.300 0.035 0.000 2.409 27 Y HA 0.595 5.153 4.550 0.012 0.000 0.343 27 Y C 0.809 176.710 175.900 0.002 0.000 0.973 27 Y CA -1.095 57.025 58.100 0.034 0.000 1.064 27 Y CB 1.835 40.302 38.460 0.011 0.000 1.207 27 Y HN -0.170 nan 8.280 nan 0.000 0.452 28 A N 2.088 125.019 122.820 0.183 0.000 2.044 28 A HA 0.188 4.497 4.320 -0.018 0.000 0.213 28 A C -0.542 176.948 177.584 -0.156 0.000 1.169 28 A CA 0.858 52.902 52.037 0.012 0.000 0.724 28 A CB 0.008 19.042 19.000 0.058 0.000 0.840 28 A HN 0.714 nan 8.150 nan 0.000 0.463 29 Y N -1.611 118.696 120.300 0.013 0.000 2.442 29 Y HA 0.545 5.085 4.550 -0.017 0.000 0.344 29 Y C -0.611 175.170 175.900 -0.199 0.000 0.976 29 Y CA -0.899 57.144 58.100 -0.095 0.000 1.040 29 Y CB 2.292 40.637 38.460 -0.192 0.000 1.228 29 Y HN -0.148 nan 8.280 nan 0.000 0.451 30 V N 5.149 125.033 119.914 -0.050 0.000 2.487 30 V HA 0.456 4.565 4.120 -0.018 0.000 0.298 30 V C -0.469 175.514 176.094 -0.185 0.000 1.028 30 V CA -0.800 61.384 62.300 -0.194 0.000 0.860 30 V CB 1.609 33.297 31.823 -0.226 0.000 0.991 30 V HN 0.567 nan 8.190 nan 0.000 0.427 31 I N 5.838 126.226 120.570 -0.302 0.000 2.359 31 I HA 0.434 4.593 4.170 -0.018 0.000 0.284 31 I C -0.210 175.809 176.117 -0.164 0.000 1.018 31 I CA -0.316 60.796 61.300 -0.313 0.000 1.173 31 I CB 1.348 38.892 38.000 -0.760 0.000 1.326 31 I HN 0.431 nan 8.210 nan 0.000 0.462 32 I N 5.714 126.254 120.570 -0.051 0.000 2.436 32 I HA 0.272 4.431 4.170 -0.018 0.000 0.289 32 I C 0.929 176.983 176.117 -0.106 0.000 1.083 32 I CA 0.250 61.577 61.300 0.044 0.000 1.372 32 I CB 0.551 38.608 38.000 0.094 0.000 1.408 32 I HN 0.646 nan 8.210 nan 0.000 0.516 33 G N 6.273 114.861 108.800 -0.353 0.000 2.461 33 G HA2 0.758 4.707 3.960 -0.018 0.000 0.323 33 G HA3 0.758 4.707 3.960 -0.018 0.000 0.323 33 G C -1.209 173.410 174.900 -0.468 0.000 1.229 33 G CA -0.254 44.164 45.100 -1.136 0.000 0.941 33 G HN 0.365 nan 8.290 nan 0.000 0.477 34 F N 0.021 120.056 119.950 0.142 0.000 2.631 34 F HA 0.348 4.866 4.527 -0.016 0.000 0.308 34 F C -0.336 175.533 175.800 0.115 0.000 1.097 34 F CA -0.853 57.214 58.000 0.111 0.000 0.952 34 F CB 2.447 41.474 39.000 0.045 0.000 1.307 34 F HN 0.382 nan 8.300 nan 0.000 0.450 35 L N 3.888 125.281 121.223 0.283 0.000 2.401 35 L HA 0.285 4.614 4.340 -0.018 0.000 0.283 35 L C 0.805 177.846 176.870 0.284 0.000 1.151 35 L CA 0.087 55.081 54.840 0.256 0.000 0.942 35 L CB -0.395 41.780 42.059 0.193 0.000 1.283 35 L HN 0.624 nan 8.230 nan 0.000 0.442 36 N N 0.975 119.808 118.700 0.221 0.000 2.236 36 N HA 0.053 4.782 4.740 -0.018 0.000 0.196 36 N C -0.556 175.009 175.510 0.092 0.000 1.114 36 N CA -0.216 52.907 53.050 0.121 0.000 0.859 36 N CB 0.371 38.955 38.487 0.162 0.000 0.982 36 N HN 0.417 nan 8.380 nan 0.000 0.493 37 T N 1.490 116.098 114.554 0.091 0.000 2.890 37 T HA 0.588 4.927 4.350 -0.018 0.000 0.295 37 T C -1.170 173.597 174.700 0.113 0.000 0.993 37 T CA -0.561 61.554 62.100 0.025 0.000 0.979 37 T CB 0.626 69.534 68.868 0.066 0.000 0.967 37 T HN 0.272 nan 8.240 nan 0.000 0.441 38 F N -0.460 119.552 119.950 0.104 0.000 2.842 38 F HA 0.728 5.244 4.527 -0.019 0.000 0.319 38 F C -0.036 175.801 175.800 0.062 0.000 1.159 38 F CA -0.634 57.389 58.000 0.037 0.000 0.902 38 F CB 0.423 39.428 39.000 0.008 0.000 1.311 38 F HN 1.001 nan 8.300 nan 0.000 0.453 39 G N -0.312 108.678 108.800 0.317 0.000 2.758 39 G HA2 0.448 4.397 3.960 -0.018 0.000 0.686 39 G HA3 0.448 4.397 3.960 -0.018 0.000 0.686 39 G C 0.457 175.408 174.900 0.085 0.000 1.389 39 G CA 0.262 45.484 45.100 0.204 0.000 0.845 39 G HN 3.013 nan 8.290 nan 0.000 0.572 40 G N -0.786 108.049 108.800 0.058 0.000 2.371 40 G HA2 0.377 4.326 3.960 -0.018 0.000 0.299 40 G HA3 0.377 4.326 3.960 -0.018 0.000 0.299 40 G C 2.171 177.082 174.900 0.019 0.000 1.014 40 G CA 1.068 46.185 45.100 0.027 0.000 1.097 40 G HN 3.134 nan 8.290 nan 0.000 0.512 41 G N -1.662 107.152 108.800 0.023 0.000 2.184 41 G HA2 -0.303 3.647 3.960 -0.018 0.000 0.264 41 G HA3 -0.303 3.647 3.960 -0.018 0.000 0.264 41 G C 0.485 175.394 174.900 0.014 0.000 0.975 41 G CA 1.172 46.282 45.100 0.016 0.000 0.642 41 G HN 1.112 nan 8.290 nan 0.000 0.536 42 Q N 0.362 120.174 119.800 0.021 0.000 2.299 42 Q HA 0.511 4.840 4.340 -0.018 0.000 0.246 42 Q C 0.464 176.472 176.000 0.014 0.000 0.935 42 Q CA 0.300 56.114 55.803 0.018 0.000 0.887 42 Q CB 1.046 29.796 28.738 0.020 0.000 1.223 42 Q HN 0.193 nan 8.270 nan 0.000 0.439 43 T N 2.550 117.106 114.554 0.003 0.000 2.910 43 T HA 0.288 4.627 4.350 -0.018 0.000 0.293 43 T C -2.256 172.425 174.700 -0.031 0.000 1.015 43 T CA -1.711 60.375 62.100 -0.023 0.000 1.094 43 T CB 0.540 69.400 68.868 -0.012 0.000 0.968 43 T HN 0.352 nan 8.240 nan 0.000 0.521 44 P HA 0.422 nan 4.420 nan 0.000 0.268 44 P C -1.578 175.723 177.300 0.000 0.000 1.205 44 P CA -0.408 62.612 63.100 -0.133 0.000 0.771 44 P CB 0.657 31.954 31.700 -0.672 0.000 0.858 45 A N 3.422 126.301 122.820 0.098 0.000 2.520 45 A HA 0.593 4.902 4.320 -0.018 0.000 0.298 45 A C -0.847 176.844 177.584 0.178 0.000 1.051 45 A CA -0.796 51.319 52.037 0.131 0.000 0.690 45 A CB 1.016 20.074 19.000 0.096 0.000 1.281 45 A HN 0.446 nan 8.150 nan 0.000 0.402 46 L N 1.481 122.820 121.223 0.194 0.000 2.350 46 L HA 0.428 4.757 4.340 -0.018 0.000 0.275 46 L C -0.410 176.575 176.870 0.192 0.000 1.099 46 L CA -0.440 54.531 54.840 0.218 0.000 0.808 46 L CB 1.200 43.416 42.059 0.260 0.000 1.149 46 L HN 0.714 nan 8.230 nan 0.000 0.442 47 D N 4.051 124.574 120.400 0.205 0.000 2.446 47 D HA 0.266 4.895 4.640 -0.018 0.000 0.251 47 D C -0.082 176.330 176.300 0.186 0.000 1.137 47 D CA -0.378 53.726 54.000 0.172 0.000 0.890 47 D CB 0.865 41.759 40.800 0.156 0.000 1.071 47 D HN 0.441 nan 8.370 nan 0.000 0.528 48 I N -0.073 120.598 120.570 0.169 0.000 3.517 48 I HA 0.309 4.468 4.170 -0.018 0.000 0.346 48 I C -0.020 176.120 176.117 0.040 0.000 1.510 48 I CA -0.699 60.692 61.300 0.153 0.000 1.090 48 I CB -0.048 38.121 38.000 0.282 0.000 1.506 48 I HN 0.039 nan 8.210 nan 0.000 0.477 49 S N 1.897 117.579 115.700 -0.030 0.000 3.614 49 S HA -0.193 4.266 4.470 -0.018 0.000 0.360 49 S C 1.436 175.931 174.600 -0.174 0.000 1.023 49 S CA 0.939 59.049 58.200 -0.150 0.000 1.114 49 S CB -1.734 61.303 63.200 -0.272 0.000 0.907 49 S HN 1.511 nan 8.310 nan 0.000 0.470 50 G N -0.217 108.557 108.800 -0.043 0.000 2.179 50 G HA2 -0.328 3.621 3.960 -0.018 0.000 0.260 50 G HA3 -0.328 3.621 3.960 -0.018 0.000 0.260 50 G C -0.060 174.980 174.900 0.234 0.000 0.977 50 G CA 0.412 45.536 45.100 0.040 0.000 0.641 50 G HN 0.793 nan 8.290 nan 0.000 0.533 51 H N 0.775 119.996 119.070 0.252 0.000 2.790 51 H HA 0.383 4.929 4.556 -0.016 0.000 0.358 51 H C 0.938 176.387 175.328 0.202 0.000 1.103 51 H CA 0.781 56.947 56.048 0.197 0.000 1.426 51 H CB 1.197 31.054 29.762 0.157 0.000 1.424 51 H HN 0.249 nan 8.280 nan 0.000 0.599 52 S N 3.682 119.567 115.700 0.308 0.000 2.481 52 S HA 0.047 4.506 4.470 -0.018 0.000 0.282 52 S C -1.444 173.291 174.600 0.226 0.000 1.243 52 S CA -1.270 57.065 58.200 0.224 0.000 1.078 52 S CB 0.455 63.752 63.200 0.163 0.000 0.916 52 S HN 0.406 nan 8.310 nan 0.000 0.495 53 P HA -0.068 nan 4.420 nan 0.000 0.215 53 P C 1.329 178.829 177.300 0.334 0.000 1.157 53 P CA 0.984 64.331 63.100 0.410 0.000 0.863 53 P CB 0.148 32.135 31.700 0.478 0.000 0.787 54 K N -0.563 119.972 120.400 0.225 0.000 2.097 54 K HA -0.019 4.291 4.320 -0.018 0.000 0.206 54 K C 2.273 178.927 176.600 0.090 0.000 1.049 54 K CA 1.648 58.026 56.287 0.153 0.000 0.933 54 K CB -1.463 31.098 32.500 0.103 0.000 0.717 54 K HN 0.205 nan 8.250 nan 0.000 0.442 55 G N 1.272 110.118 108.800 0.075 0.000 2.498 55 G HA2 -0.165 3.784 3.960 -0.018 0.000 0.219 55 G HA3 -0.165 3.784 3.960 -0.018 0.000 0.219 55 G C 1.526 176.402 174.900 -0.041 0.000 1.119 55 G CA 0.174 45.288 45.100 0.025 0.000 0.766 55 G HN 0.163 nan 8.290 nan 0.000 0.552 56 L N -0.022 121.153 121.223 -0.079 0.000 2.291 56 L HA -0.004 4.325 4.340 -0.018 0.000 0.214 56 L C 2.578 179.332 176.870 -0.194 0.000 1.120 56 L CA 0.976 55.667 54.840 -0.247 0.000 0.799 56 L CB -0.326 41.410 42.059 -0.539 0.000 0.925 56 L HN 0.389 nan 8.230 nan 0.000 0.446 57 E N 1.269 121.427 120.200 -0.069 0.000 2.048 57 E HA -0.247 4.093 4.350 -0.018 0.000 0.202 57 E C -0.634 175.936 176.600 -0.050 0.000 1.021 57 E CA 2.123 58.509 56.400 -0.023 0.000 0.825 57 E CB -0.652 29.061 29.700 0.023 0.000 0.756 57 E HN 0.299 nan 8.360 nan 0.000 0.454 58 P HA -0.127 nan 4.420 nan 0.000 0.221 58 P C 0.974 178.240 177.300 -0.057 0.000 1.150 58 P CA 1.317 64.390 63.100 -0.044 0.000 0.800 58 P CB -0.053 31.620 31.700 -0.045 0.000 0.787 59 Q N -0.332 119.399 119.800 -0.116 0.000 2.083 59 Q HA -0.051 4.279 4.340 -0.018 0.000 0.198 59 Q C 2.422 178.329 176.000 -0.156 0.000 0.969 59 Q CA 1.037 56.747 55.803 -0.154 0.000 0.838 59 Q CB -0.515 28.058 28.738 -0.276 0.000 0.900 59 Q HN 0.283 nan 8.270 nan 0.000 0.436 60 I N 1.127 121.582 120.570 -0.191 0.000 2.163 60 I HA -0.313 3.846 4.170 -0.018 0.000 0.243 60 I C 2.195 178.259 176.117 -0.088 0.000 1.085 60 I CA 1.414 62.615 61.300 -0.164 0.000 1.347 60 I CB -0.186 37.733 38.000 -0.135 0.000 1.044 60 I HN 0.119 nan 8.210 nan 0.000 0.408 61 K N -0.514 119.857 120.400 -0.050 0.000 2.097 61 K HA -0.258 4.051 4.320 -0.018 0.000 0.206 61 K C 2.172 178.760 176.600 -0.021 0.000 1.049 61 K CA 1.670 57.942 56.287 -0.026 0.000 0.933 61 K CB -0.381 32.114 32.500 -0.009 0.000 0.717 61 K HN 0.345 nan 8.250 nan 0.000 0.442 62 H N 0.535 119.551 119.070 -0.090 0.000 2.321 62 H HA -0.118 4.423 4.556 -0.025 0.000 0.300 62 H C 1.940 177.215 175.328 -0.088 0.000 1.087 62 H CA 1.890 57.887 56.048 -0.085 0.000 1.319 62 H CB -0.416 29.288 29.762 -0.097 0.000 1.379 62 H HN 0.173 nan 8.280 nan 0.000 0.501 63 c N 0.648 119.144 118.600 -0.174 0.000 2.398 63 c HA -0.196 4.363 4.570 -0.018 0.000 0.276 63 c C 2.695 176.669 174.090 -0.192 0.000 1.222 63 c CA 1.565 57.770 56.329 -0.206 0.000 1.746 63 c CB -0.950 41.461 42.510 -0.165 0.000 2.039 63 c HN 0.706 nan 8.230 nan 0.000 0.470 64 Q N 0.739 120.456 119.800 -0.138 0.000 2.119 64 Q HA -0.155 4.174 4.340 -0.018 0.000 0.201 64 Q C 2.366 178.297 176.000 -0.114 0.000 0.972 64 Q CA 1.883 57.625 55.803 -0.101 0.000 0.847 64 Q CB -0.288 28.415 28.738 -0.059 0.000 0.903 64 Q HN 0.868 nan 8.270 nan 0.000 0.433 65 S N 0.374 115.988 115.700 -0.143 0.000 2.442 65 S HA -0.062 4.397 4.470 -0.018 0.000 0.236 65 S C 1.444 175.943 174.600 -0.169 0.000 1.007 65 S CA 0.712 58.830 58.200 -0.137 0.000 0.965 65 S CB 0.091 63.218 63.200 -0.123 0.000 0.773 65 S HN 0.104 nan 8.310 nan 0.000 0.504 66 K N 1.543 121.802 120.400 -0.235 0.000 2.446 66 K HA 0.228 4.537 4.320 -0.018 0.000 0.203 66 K C -0.109 176.414 176.600 -0.129 0.000 1.027 66 K CA -0.107 56.061 56.287 -0.198 0.000 1.166 66 K CB -0.408 31.933 32.500 -0.266 0.000 0.869 66 K HN 0.375 nan 8.250 nan 0.000 0.504 67 N N 0.456 119.089 118.700 -0.112 0.000 2.735 67 N HA -0.147 4.582 4.740 -0.018 0.000 0.248 67 N C -0.739 174.710 175.510 -0.101 0.000 1.083 67 N CA 0.553 53.548 53.050 -0.091 0.000 0.703 67 N CB -1.777 36.668 38.487 -0.070 0.000 1.005 67 N HN -0.038 nan 8.380 nan 0.000 0.550 68 V N 0.552 120.399 119.914 -0.111 0.000 2.394 68 V HA 0.210 4.319 4.120 -0.018 0.000 0.282 68 V C 0.868 176.891 176.094 -0.118 0.000 1.031 68 V CA -0.689 61.544 62.300 -0.111 0.000 0.881 68 V CB 1.907 33.681 31.823 -0.082 0.000 0.982 68 V HN 0.015 nan 8.190 nan 0.000 0.451 69 K N 3.261 123.562 120.400 -0.166 0.000 2.249 69 K HA 0.547 4.856 4.320 -0.018 0.000 0.280 69 K C -0.890 175.707 176.600 -0.005 0.000 1.033 69 K CA -0.356 55.873 56.287 -0.096 0.000 0.946 69 K CB 1.551 33.943 32.500 -0.179 0.000 1.005 69 K HN 0.467 nan 8.250 nan 0.000 0.469 70 V N 5.445 125.374 119.914 0.025 0.000 2.409 70 V HA 0.368 4.477 4.120 -0.018 0.000 0.291 70 V C -0.262 175.879 176.094 0.078 0.000 1.020 70 V CA -0.849 61.457 62.300 0.010 0.000 0.848 70 V CB 1.011 32.802 31.823 -0.054 0.000 0.990 70 V HN 0.587 nan 8.190 nan 0.000 0.430 71 L N 4.722 125.992 121.223 0.079 0.000 2.322 71 L HA 0.660 4.989 4.340 -0.018 0.000 0.269 71 L C -0.727 176.183 176.870 0.067 0.000 1.012 71 L CA -0.940 53.967 54.840 0.112 0.000 0.815 71 L CB 1.999 44.154 42.059 0.161 0.000 1.295 71 L HN 0.440 nan 8.230 nan 0.000 0.438 72 L N 1.003 122.259 121.223 0.055 0.000 2.295 72 L HA 0.463 4.792 4.340 -0.018 0.000 0.285 72 L C -0.062 176.836 176.870 0.046 0.000 1.035 72 L CA 0.346 55.187 54.840 0.001 0.000 0.806 72 L CB 1.713 43.633 42.059 -0.231 0.000 1.214 72 L HN 0.557 nan 8.230 nan 0.000 0.426 73 S N 5.660 121.410 115.700 0.083 0.000 2.457 73 S HA 0.606 5.065 4.470 -0.018 0.000 0.289 73 S C -0.229 174.528 174.600 0.262 0.000 1.163 73 S CA -0.818 57.526 58.200 0.240 0.000 1.078 73 S CB 0.111 63.539 63.200 0.379 0.000 0.987 73 S HN 0.574 nan 8.310 nan 0.000 0.482 74 I N 2.587 123.269 120.570 0.187 0.000 2.428 74 I HA 0.855 5.014 4.170 -0.018 0.000 0.296 74 I C 0.920 177.050 176.117 0.023 0.000 0.985 74 I CA -0.146 61.215 61.300 0.102 0.000 1.260 74 I CB 0.864 38.783 38.000 -0.134 0.000 1.389 74 I HN 0.848 nan 8.210 nan 0.000 0.484 75 G N 3.817 112.485 108.800 -0.220 0.000 2.947 75 G HA2 0.288 4.237 3.960 -0.018 0.000 0.251 75 G HA3 0.288 4.237 3.960 -0.018 0.000 0.251 75 G C 0.377 174.791 174.900 -0.811 0.000 1.481 75 G CA -0.043 44.272 45.100 -1.307 0.000 1.006 75 G HN 2.444 nan 8.290 nan 0.000 0.561 76 G N -1.331 107.042 108.800 -0.711 0.000 2.462 76 G HA2 0.391 4.340 3.960 -0.018 0.000 0.685 76 G HA3 0.391 4.340 3.960 -0.018 0.000 0.685 76 G C -1.511 173.096 174.900 -0.488 0.000 1.295 76 G CA 0.486 44.758 45.100 -1.381 0.000 0.941 76 G HN 1.023 nan 8.290 nan 0.000 0.554 77 P HA 0.215 nan 4.420 nan 0.000 0.216 77 P C 0.868 178.155 177.300 -0.022 0.000 1.150 77 P CA 2.901 65.887 63.100 -0.191 0.000 0.837 77 P CB 0.122 31.702 31.700 -0.199 0.000 0.786 78 A N -2.526 120.299 122.820 0.009 0.000 2.599 78 A HA 0.743 5.053 4.320 -0.018 0.000 0.290 78 A C -0.581 177.093 177.584 0.149 0.000 1.101 78 A CA -0.134 51.955 52.037 0.086 0.000 0.674 78 A CB 1.230 20.233 19.000 0.004 0.000 1.277 78 A HN 0.234 nan 8.150 nan 0.000 0.419 79 G N -0.852 107.998 108.800 0.084 0.000 2.333 79 G HA2 0.436 4.385 3.960 -0.018 0.000 0.330 79 G HA3 0.436 4.385 3.960 -0.018 0.000 0.330 79 G C -3.411 171.472 174.900 -0.028 0.000 1.465 79 G CA -0.106 45.052 45.100 0.097 0.000 0.996 79 G HN 0.784 nan 8.290 nan 0.000 0.655 80 P HA 0.320 nan 4.420 nan 0.000 0.225 80 P C -0.989 176.245 177.300 -0.111 0.000 1.813 80 P CA -0.048 62.993 63.100 -0.098 0.000 1.013 80 P CB -0.971 30.693 31.700 -0.059 0.000 1.961 81 Y N -0.341 119.838 120.300 -0.202 0.000 2.446 81 Y HA 0.789 5.328 4.550 -0.017 0.000 0.345 81 Y C -0.202 175.557 175.900 -0.236 0.000 0.984 81 Y CA -1.404 56.331 58.100 -0.608 0.000 1.058 81 Y CB 1.550 39.257 38.460 -1.254 0.000 1.220 81 Y HN 0.206 nan 8.280 nan 0.000 0.455 82 S N 2.846 118.509 115.700 -0.061 0.000 2.588 82 S HA 0.704 5.163 4.470 -0.018 0.000 0.269 82 S C -1.842 172.896 174.600 0.230 0.000 1.157 82 S CA -0.899 57.386 58.200 0.142 0.000 0.824 82 S CB 1.946 65.182 63.200 0.059 0.000 1.126 82 S HN 0.957 nan 8.310 nan 0.000 0.464 83 L N 1.605 122.882 121.223 0.091 0.000 2.559 83 L HA 0.472 4.801 4.340 -0.018 0.000 0.276 83 L C -0.224 176.582 176.870 -0.108 0.000 1.457 83 L CA -0.018 54.780 54.840 -0.069 0.000 0.708 83 L CB 0.737 42.510 42.059 -0.478 0.000 0.987 83 L HN 0.813 nan 8.230 nan 0.000 0.518 84 D N -0.886 119.502 120.400 -0.020 0.000 2.194 84 D HA 0.022 4.651 4.640 -0.018 0.000 0.204 84 D C 1.005 177.295 176.300 -0.017 0.000 0.964 84 D CA 0.926 54.920 54.000 -0.011 0.000 0.846 84 D CB 0.427 41.232 40.800 0.009 0.000 0.962 84 D HN 0.516 nan 8.370 nan 0.000 0.490 85 S N -0.496 115.195 115.700 -0.014 0.000 2.651 85 S HA 0.368 4.827 4.470 -0.018 0.000 0.291 85 S C 1.020 175.608 174.600 -0.019 0.000 1.141 85 S CA -0.819 57.374 58.200 -0.010 0.000 1.027 85 S CB 2.639 65.839 63.200 0.000 0.000 1.043 85 S HN -0.108 nan 8.310 nan 0.000 0.530 86 R N 1.048 121.541 120.500 -0.013 0.000 2.096 86 R HA -0.124 4.205 4.340 -0.018 0.000 0.235 86 R C 2.001 178.296 176.300 -0.008 0.000 1.127 86 R CA 1.773 57.865 56.100 -0.013 0.000 0.968 86 R CB -0.713 29.582 30.300 -0.007 0.000 0.861 86 R HN 0.810 nan 8.270 nan 0.000 0.440 87 N N 0.853 119.553 118.700 0.001 0.000 2.120 87 N HA -0.170 4.559 4.740 -0.018 0.000 0.188 87 N C 1.146 176.662 175.510 0.011 0.000 1.024 87 N CA 1.619 54.675 53.050 0.010 0.000 0.852 87 N CB -0.117 38.379 38.487 0.014 0.000 1.003 87 N HN 0.077 nan 8.380 nan 0.000 0.424 88 D N -0.143 120.260 120.400 0.005 0.000 2.123 88 D HA -0.138 4.491 4.640 -0.018 0.000 0.196 88 D C 1.786 178.075 176.300 -0.018 0.000 0.992 88 D CA 1.409 55.414 54.000 0.008 0.000 0.833 88 D CB -0.597 40.214 40.800 0.018 0.000 0.954 88 D HN 0.440 nan 8.370 nan 0.000 0.455 89 A N 0.808 123.605 122.820 -0.039 0.000 1.877 89 A HA -0.230 4.079 4.320 -0.018 0.000 0.216 89 A C 2.057 179.633 177.584 -0.012 0.000 1.186 89 A CA 1.894 53.899 52.037 -0.052 0.000 0.620 89 A CB -0.784 18.184 19.000 -0.053 0.000 0.822 89 A HN 0.216 nan 8.150 nan 0.000 0.443 90 N N 0.470 119.174 118.700 0.007 0.000 2.069 90 N HA -0.180 4.549 4.740 -0.018 0.000 0.191 90 N C 1.183 176.741 175.510 0.079 0.000 1.031 90 N CA 2.105 55.180 53.050 0.040 0.000 0.852 90 N CB -0.370 38.140 38.487 0.039 0.000 1.018 90 N HN 0.420 nan 8.380 nan 0.000 0.423 91 D N -0.152 120.283 120.400 0.058 0.000 2.097 91 D HA -0.142 4.487 4.640 -0.018 0.000 0.195 91 D C 1.941 178.299 176.300 0.097 0.000 0.989 91 D CA 0.677 54.721 54.000 0.075 0.000 0.827 91 D CB -0.530 40.295 40.800 0.042 0.000 0.966 91 D HN 0.261 nan 8.370 nan 0.000 0.456 92 L N 0.838 122.080 121.223 0.032 0.000 2.056 92 L HA -0.022 4.307 4.340 -0.018 0.000 0.207 92 L C 2.120 179.059 176.870 0.115 0.000 1.078 92 L CA 1.590 56.433 54.840 0.006 0.000 0.749 92 L CB -0.839 41.083 42.059 -0.229 0.000 0.901 92 L HN -0.024 nan 8.230 nan 0.000 0.433 93 A N -1.118 121.772 122.820 0.116 0.000 1.883 93 A HA -0.175 4.134 4.320 -0.018 0.000 0.217 93 A C 2.270 180.087 177.584 0.389 0.000 1.186 93 A CA 2.208 54.376 52.037 0.218 0.000 0.624 93 A CB -1.144 17.937 19.000 0.135 0.000 0.822 93 A HN 0.292 nan 8.150 nan 0.000 0.444 94 V N -1.399 118.725 119.914 0.352 0.000 2.358 94 V HA -0.266 3.843 4.120 -0.018 0.000 0.246 94 V C 2.357 178.583 176.094 0.220 0.000 1.047 94 V CA 2.060 64.545 62.300 0.309 0.000 1.035 94 V CB -1.052 30.912 31.823 0.234 0.000 0.658 94 V HN 0.721 nan 8.190 nan 0.000 0.452 95 Y N 0.665 121.026 120.300 0.102 0.000 2.128 95 Y HA -0.248 4.291 4.550 -0.018 0.000 0.284 95 Y C 2.196 178.165 175.900 0.115 0.000 1.154 95 Y CA 1.803 59.946 58.100 0.071 0.000 1.149 95 Y CB -0.317 38.182 38.460 0.065 0.000 0.976 95 Y HN 0.148 nan 8.280 nan 0.000 0.505 96 L N -0.749 120.568 121.223 0.158 0.000 2.046 96 L HA -0.266 4.063 4.340 -0.018 0.000 0.208 96 L C 2.709 179.628 176.870 0.083 0.000 1.077 96 L CA 1.838 56.760 54.840 0.136 0.000 0.747 96 L CB -0.928 41.206 42.059 0.126 0.000 0.896 96 L HN 0.417 nan 8.230 nan 0.000 0.432 97 H N 0.769 119.820 119.070 -0.032 0.000 2.293 97 H HA -0.159 4.386 4.556 -0.018 0.000 0.300 97 H C 2.201 177.406 175.328 -0.205 0.000 1.082 97 H CA 1.635 57.595 56.048 -0.148 0.000 1.308 97 H CB 0.327 29.934 29.762 -0.258 0.000 1.375 97 H HN 0.247 nan 8.280 nan 0.000 0.495 98 K N -0.076 120.184 120.400 -0.233 0.000 2.097 98 K HA -0.076 4.233 4.320 -0.018 0.000 0.205 98 K C 1.815 178.199 176.600 -0.361 0.000 1.050 98 K CA 1.058 57.156 56.287 -0.314 0.000 0.938 98 K CB 0.123 32.502 32.500 -0.202 0.000 0.718 98 K HN 0.382 nan 8.250 nan 0.000 0.442 99 N N -0.726 117.693 118.700 -0.468 0.000 2.405 99 N HA 0.036 4.765 4.740 -0.018 0.000 0.175 99 N C 0.968 175.946 175.510 -0.887 0.000 1.051 99 N CA 0.904 53.498 53.050 -0.760 0.000 0.899 99 N CB 0.386 38.172 38.487 -1.168 0.000 1.000 99 N HN 0.097 nan 8.380 nan 0.000 0.451 100 F N -0.532 119.238 119.950 -0.301 0.000 2.784 100 F HA 0.339 4.855 4.527 -0.019 0.000 0.316 100 F C 1.645 177.344 175.800 -0.169 0.000 1.026 100 F CA -0.051 57.822 58.000 -0.212 0.000 1.188 100 F CB 0.368 39.239 39.000 -0.215 0.000 0.999 100 F HN -0.176 nan 8.300 nan 0.000 0.605 101 L N 0.017 121.199 121.223 -0.069 0.000 2.664 101 L HA 0.334 4.663 4.340 -0.018 0.000 0.233 101 L C -0.222 176.575 176.870 -0.122 0.000 1.113 101 L CA 0.363 55.130 54.840 -0.123 0.000 0.896 101 L CB 0.458 42.330 42.059 -0.312 0.000 1.163 101 L HN -0.039 nan 8.230 nan 0.000 0.497 102 L N -0.617 120.476 121.223 -0.218 0.000 2.333 102 L HA 0.532 4.861 4.340 -0.018 0.000 0.263 102 L C -2.368 174.409 176.870 -0.155 0.000 1.014 102 L CA -2.009 52.701 54.840 -0.216 0.000 0.820 102 L CB 2.034 43.861 42.059 -0.387 0.000 1.352 102 L HN -0.277 nan 8.230 nan 0.000 0.421 103 P HA 0.101 nan 4.420 nan 0.000 0.270 103 P C -2.533 174.697 177.300 -0.117 0.000 1.223 103 P CA -0.881 62.166 63.100 -0.089 0.000 0.785 103 P CB -0.395 31.269 31.700 -0.060 0.000 0.923 104 P HA 0.176 nan 4.420 nan 0.000 0.267 104 P C -1.142 176.101 177.300 -0.095 0.000 1.200 104 P CA 0.276 63.309 63.100 -0.111 0.000 0.772 104 P CB 0.388 32.035 31.700 -0.089 0.000 0.855 105 A N 1.882 124.642 122.820 -0.100 0.000 2.381 105 A HA 0.712 5.022 4.320 -0.018 0.000 0.299 105 A C 0.373 177.916 177.584 -0.069 0.000 1.049 105 A CA 0.048 52.037 52.037 -0.080 0.000 0.715 105 A CB 1.195 20.142 19.000 -0.090 0.000 1.222 105 A HN 0.869 nan 8.150 nan 0.000 0.428 106 G N 0.939 109.709 108.800 -0.051 0.000 2.528 106 G HA2 -0.001 3.948 3.960 -0.018 0.000 0.262 106 G HA3 -0.001 3.948 3.960 -0.018 0.000 0.262 106 G C 0.852 175.727 174.900 -0.041 0.000 1.200 106 G CA 1.044 46.120 45.100 -0.041 0.000 0.951 106 G HN 2.190 nan 8.290 nan 0.000 0.566 107 T N -1.675 112.857 114.554 -0.036 0.000 3.028 107 T HA 0.290 4.629 4.350 -0.018 0.000 0.262 107 T C 2.291 176.971 174.700 -0.033 0.000 0.916 107 T CA 1.393 63.474 62.100 -0.033 0.000 0.873 107 T CB -0.578 68.276 68.868 -0.023 0.000 1.232 107 T HN 1.766 nan 8.240 nan 0.000 0.529 108 S N 0.655 116.337 115.700 -0.031 0.000 2.522 108 S HA 0.165 4.624 4.470 -0.018 0.000 0.227 108 S C 0.543 175.124 174.600 -0.031 0.000 0.986 108 S CA -0.108 58.078 58.200 -0.023 0.000 0.929 108 S CB -0.466 62.726 63.200 -0.014 0.000 0.769 108 S HN 0.666 nan 8.310 nan 0.000 0.529 109 E N 2.104 122.269 120.200 -0.059 0.000 2.384 109 E HA 0.152 4.491 4.350 -0.018 0.000 0.266 109 E C 1.012 177.557 176.600 -0.092 0.000 1.012 109 E CA 0.239 56.584 56.400 -0.092 0.000 0.901 109 E CB 0.792 30.404 29.700 -0.147 0.000 0.967 109 E HN 0.535 nan 8.360 nan 0.000 0.435 110 S N 3.829 119.474 115.700 -0.091 0.000 2.428 110 S HA -0.126 4.333 4.470 -0.018 0.000 0.230 110 S C 0.587 175.101 174.600 -0.144 0.000 1.014 110 S CA -0.021 58.137 58.200 -0.070 0.000 0.957 110 S CB 0.075 63.281 63.200 0.011 0.000 0.784 110 S HN 0.512 nan 8.310 nan 0.000 0.499 111 R N 0.700 121.032 120.500 -0.281 0.000 3.022 111 R HA -0.103 4.226 4.340 -0.018 0.000 0.248 111 R C -2.113 174.031 176.300 -0.260 0.000 0.874 111 R CA 0.656 56.553 56.100 -0.338 0.000 0.626 111 R CB -2.690 27.493 30.300 -0.196 0.000 1.255 111 R HN 0.384 nan 8.270 nan 0.000 0.496 112 P HA -0.143 nan 4.420 nan 0.000 0.216 112 P C 0.847 178.216 177.300 0.117 0.000 1.153 112 P CA 1.335 64.348 63.100 -0.146 0.000 0.858 112 P CB 0.007 31.606 31.700 -0.168 0.000 0.789 113 F N -1.318 118.628 119.950 -0.008 0.000 2.730 113 F HA 0.437 4.955 4.527 -0.015 0.000 0.295 113 F C 1.798 177.583 175.800 -0.025 0.000 1.143 113 F CA -0.454 57.573 58.000 0.046 0.000 1.367 113 F CB -0.994 38.091 39.000 0.141 0.000 0.970 113 F HN -0.029 nan 8.300 nan 0.000 0.514 114 G N 1.612 110.465 108.800 0.089 0.000 2.566 114 G HA2 -0.374 3.575 3.960 -0.018 0.000 0.280 114 G HA3 -0.374 3.575 3.960 -0.018 0.000 0.280 114 G C 0.928 175.818 174.900 -0.017 0.000 1.225 114 G CA 0.332 45.445 45.100 0.021 0.000 0.966 114 G HN 0.273 nan 8.290 nan 0.000 0.560 115 N N 1.886 120.581 118.700 -0.009 0.000 2.449 115 N HA 0.394 5.123 4.740 -0.018 0.000 0.191 115 N C 1.087 176.594 175.510 -0.005 0.000 1.161 115 N CA 0.971 54.006 53.050 -0.025 0.000 0.863 115 N CB -0.116 38.356 38.487 -0.024 0.000 0.980 115 N HN 1.013 nan 8.380 nan 0.000 0.458 116 A N 0.370 123.209 122.820 0.032 0.000 2.483 116 A HA 0.286 4.595 4.320 -0.018 0.000 0.238 116 A C 0.143 177.762 177.584 0.059 0.000 1.070 116 A CA 0.033 52.103 52.037 0.055 0.000 0.770 116 A CB 0.462 19.522 19.000 0.100 0.000 1.008 116 A HN 0.015 nan 8.150 nan 0.000 0.497 117 V N 4.242 124.189 119.914 0.055 0.000 2.407 117 V HA 0.272 4.381 4.120 -0.018 0.000 0.291 117 V C 0.185 176.334 176.094 0.092 0.000 1.018 117 V CA -0.332 62.002 62.300 0.057 0.000 0.842 117 V CB 1.039 32.878 31.823 0.027 0.000 0.996 117 V HN 0.780 nan 8.190 nan 0.000 0.426 118 L N 3.059 124.363 121.223 0.134 0.000 2.466 118 L HA 0.378 4.707 4.340 -0.018 0.000 0.257 118 L C 1.031 177.981 176.870 0.134 0.000 1.189 118 L CA -0.321 54.603 54.840 0.141 0.000 0.813 118 L CB 0.567 42.733 42.059 0.178 0.000 1.118 118 L HN 0.605 nan 8.230 nan 0.000 0.471 119 D N 0.578 121.066 120.400 0.148 0.000 2.340 119 D HA 0.204 4.833 4.640 -0.018 0.000 0.220 119 D C 0.648 177.121 176.300 0.288 0.000 1.039 119 D CA 0.469 54.587 54.000 0.197 0.000 0.866 119 D CB 1.009 41.903 40.800 0.156 0.000 0.913 119 D HN 0.725 nan 8.370 nan 0.000 0.523 120 G N 0.226 109.174 108.800 0.248 0.000 2.341 120 G HA2 0.235 4.184 3.960 -0.018 0.000 0.293 120 G HA3 0.235 4.184 3.960 -0.018 0.000 0.293 120 G C -1.935 173.092 174.900 0.211 0.000 1.298 120 G CA -0.812 44.478 45.100 0.317 0.000 0.868 120 G HN -0.046 nan 8.290 nan 0.000 0.540 121 I N 0.939 121.681 120.570 0.287 0.000 2.498 121 I HA 0.445 4.604 4.170 -0.018 0.000 0.290 121 I C -1.119 175.235 176.117 0.395 0.000 1.032 121 I CA -0.644 60.817 61.300 0.268 0.000 1.073 121 I CB 1.611 39.774 38.000 0.272 0.000 1.251 121 I HN 0.646 nan 8.210 nan 0.000 0.426 122 D N 5.306 125.918 120.400 0.353 0.000 2.256 122 D HA 0.378 5.007 4.640 -0.018 0.000 0.240 122 D C -1.111 175.478 176.300 0.481 0.000 1.062 122 D CA -0.154 54.099 54.000 0.422 0.000 0.832 122 D CB 0.808 41.854 40.800 0.409 0.000 1.135 122 D HN 0.231 nan 8.370 nan 0.000 0.484 123 F N 3.013 123.037 119.950 0.123 0.000 2.377 123 F HA 0.164 4.679 4.527 -0.019 0.000 0.360 123 F C 0.556 176.376 175.800 0.034 0.000 1.147 123 F CA -0.576 57.461 58.000 0.062 0.000 1.170 123 F CB 0.540 39.545 39.000 0.008 0.000 1.339 123 F HN 0.536 nan 8.300 nan 0.000 0.552 124 H N 4.351 123.509 119.070 0.147 0.000 2.483 124 H HA 0.301 4.845 4.556 -0.019 0.000 0.224 124 H C -0.338 174.921 175.328 -0.115 0.000 1.690 124 H CA -0.598 55.499 56.048 0.083 0.000 1.217 124 H CB -0.069 29.854 29.762 0.268 0.000 1.619 124 H HN 0.275 nan 8.280 nan 0.000 0.528 125 I N 2.383 122.899 120.570 -0.091 0.000 2.322 125 I HA 0.031 4.190 4.170 -0.018 0.000 0.292 125 I C 0.979 177.034 176.117 -0.103 0.000 1.060 125 I CA 0.165 61.372 61.300 -0.155 0.000 1.309 125 I CB 1.022 38.755 38.000 -0.445 0.000 1.415 125 I HN 0.600 nan 8.210 nan 0.000 0.492 126 E N 5.907 126.102 120.200 -0.009 0.000 2.489 126 E HA 0.082 4.421 4.350 -0.018 0.000 0.204 126 E C -0.100 176.504 176.600 0.008 0.000 1.006 126 E CA 0.359 56.746 56.400 -0.022 0.000 0.936 126 E CB 0.424 30.148 29.700 0.041 0.000 1.002 126 E HN 0.715 nan 8.360 nan 0.000 0.488 127 H N -4.315 114.766 119.070 0.017 0.000 3.014 127 H HA 0.517 5.063 4.556 -0.018 0.000 0.337 127 H C 0.501 175.837 175.328 0.012 0.000 1.320 127 H CA -0.560 55.460 56.048 -0.047 0.000 1.128 127 H CB 1.123 30.794 29.762 -0.151 0.000 1.862 127 H HN 0.028 nan 8.280 nan 0.000 0.536 128 G N -0.300 108.633 108.800 0.221 0.000 2.253 128 G HA2 0.123 4.072 3.960 -0.018 0.000 0.209 128 G HA3 0.123 4.072 3.960 -0.018 0.000 0.209 128 G C 0.917 175.923 174.900 0.176 0.000 0.997 128 G CA 0.686 45.918 45.100 0.220 0.000 0.640 128 G HN 1.916 nan 8.290 nan 0.000 0.496 129 G N 0.372 109.257 108.800 0.142 0.000 2.697 129 G HA2 0.062 4.011 3.960 -0.018 0.000 0.240 129 G HA3 0.062 4.011 3.960 -0.018 0.000 0.240 129 G C -0.808 174.212 174.900 0.200 0.000 1.346 129 G CA 0.676 45.849 45.100 0.122 0.000 0.887 129 G HN 0.872 nan 8.290 nan 0.000 0.569 130 P HA 0.115 nan 4.420 nan 0.000 0.235 130 P C 1.355 178.844 177.300 0.315 0.000 1.177 130 P CA 1.386 64.635 63.100 0.248 0.000 0.785 130 P CB -0.047 31.740 31.700 0.145 0.000 0.885 131 S N 0.202 116.019 115.700 0.195 0.000 4.050 131 S HA -0.225 4.234 4.470 -0.018 0.000 0.602 131 S C 0.890 175.509 174.600 0.031 0.000 2.030 131 S CA 1.306 59.563 58.200 0.095 0.000 4.208 131 S CB -1.722 61.509 63.200 0.052 0.000 0.290 131 S HN 0.265 nan 8.310 nan 0.000 0.615 132 Q N 0.038 119.777 119.800 -0.102 0.000 2.175 132 Q HA 0.316 4.645 4.340 -0.018 0.000 0.225 132 Q C 0.832 176.782 176.000 -0.085 0.000 0.837 132 Q CA 0.085 55.836 55.803 -0.086 0.000 1.032 132 Q CB 0.058 28.737 28.738 -0.098 0.000 1.137 132 Q HN 0.748 nan 8.270 nan 0.000 0.483 133 Y N 0.641 121.030 120.300 0.149 0.000 2.352 133 Y HA -0.262 4.278 4.550 -0.018 0.000 0.292 133 Y C 2.630 178.668 175.900 0.229 0.000 1.136 133 Y CA 1.322 59.564 58.100 0.236 0.000 1.227 133 Y CB 0.267 38.916 38.460 0.316 0.000 0.991 133 Y HN 0.215 nan 8.280 nan 0.000 0.545 134 Q N 0.674 120.622 119.800 0.247 0.000 2.050 134 Q HA -0.197 4.132 4.340 -0.018 0.000 0.202 134 Q C 2.104 178.144 176.000 0.067 0.000 0.980 134 Q CA 1.623 57.498 55.803 0.121 0.000 0.840 134 Q CB -0.606 28.172 28.738 0.067 0.000 0.898 134 Q HN 0.478 nan 8.270 nan 0.000 0.424 135 L N -0.163 121.090 121.223 0.050 0.000 2.046 135 L HA -0.093 4.236 4.340 -0.018 0.000 0.208 135 L C 2.087 178.969 176.870 0.020 0.000 1.077 135 L CA 1.671 56.517 54.840 0.009 0.000 0.747 135 L CB -0.956 41.098 42.059 -0.008 0.000 0.896 135 L HN 0.479 nan 8.230 nan 0.000 0.432 136 L N 0.011 121.281 121.223 0.077 0.000 2.012 136 L HA -0.148 4.181 4.340 -0.018 0.000 0.210 136 L C 2.510 179.498 176.870 0.198 0.000 1.073 136 L CA 2.261 57.174 54.840 0.122 0.000 0.748 136 L CB -1.173 40.983 42.059 0.162 0.000 0.891 136 L HN 0.279 nan 8.230 nan 0.000 0.431 137 A N -0.497 122.482 122.820 0.266 0.000 1.902 137 A HA -0.227 4.083 4.320 -0.018 0.000 0.217 137 A C 2.088 179.638 177.584 -0.057 0.000 1.181 137 A CA 1.860 53.947 52.037 0.083 0.000 0.623 137 A CB -0.851 18.028 19.000 -0.201 0.000 0.818 137 A HN 0.625 nan 8.150 nan 0.000 0.443 138 N N 0.235 118.894 118.700 -0.068 0.000 2.104 138 N HA -0.117 4.612 4.740 -0.018 0.000 0.190 138 N C 1.611 177.016 175.510 -0.174 0.000 1.024 138 N CA 1.709 54.691 53.050 -0.115 0.000 0.853 138 N CB -0.465 37.968 38.487 -0.090 0.000 1.008 138 N HN 0.604 nan 8.380 nan 0.000 0.424 139 I N 0.575 121.026 120.570 -0.199 0.000 2.286 139 I HA -0.177 3.982 4.170 -0.018 0.000 0.245 139 I C 2.036 177.769 176.117 -0.640 0.000 1.104 139 I CA 0.644 61.685 61.300 -0.431 0.000 1.397 139 I CB -0.235 37.548 38.000 -0.362 0.000 1.072 139 I HN 0.034 nan 8.210 nan 0.000 0.417 140 L N -0.053 121.032 121.223 -0.230 0.000 2.046 140 L HA -0.231 4.098 4.340 -0.018 0.000 0.208 140 L C 2.765 179.688 176.870 0.090 0.000 1.077 140 L CA 1.456 56.337 54.840 0.068 0.000 0.747 140 L CB -0.578 41.677 42.059 0.327 0.000 0.896 140 L HN 0.248 nan 8.230 nan 0.000 0.432 141 S N -1.005 114.660 115.700 -0.059 0.000 2.382 141 S HA -0.222 4.237 4.470 -0.018 0.000 0.228 141 S C 2.308 176.826 174.600 -0.137 0.000 1.027 141 S CA 1.664 59.789 58.200 -0.124 0.000 0.991 141 S CB -0.179 62.925 63.200 -0.160 0.000 0.823 141 S HN 0.431 nan 8.310 nan 0.000 0.469 142 S N 0.035 115.622 115.700 -0.189 0.000 2.370 142 S HA -0.089 4.370 4.470 -0.018 0.000 0.226 142 S C 1.563 176.150 174.600 -0.022 0.000 1.033 142 S CA 1.514 59.619 58.200 -0.159 0.000 1.011 142 S CB -0.650 62.396 63.200 -0.255 0.000 0.852 142 S HN 0.585 nan 8.310 nan 0.000 0.457 143 F N 1.762 121.676 119.950 -0.060 0.000 2.171 143 F HA 0.144 4.660 4.527 -0.019 0.000 0.300 143 F C 2.481 178.286 175.800 0.008 0.000 1.090 143 F CA 0.902 58.847 58.000 -0.091 0.000 1.293 143 F CB -1.113 37.657 39.000 -0.383 0.000 1.013 143 F HN 0.236 nan 8.300 nan 0.000 0.486 144 R N 0.420 120.925 120.500 0.008 0.000 2.159 144 R HA -0.135 4.194 4.340 -0.018 0.000 0.237 144 R C 1.662 177.877 176.300 -0.141 0.000 1.131 144 R CA 1.131 56.997 56.100 -0.390 0.000 0.982 144 R CB -0.311 29.621 30.300 -0.614 0.000 0.868 144 R HN 0.318 nan 8.270 nan 0.000 0.453 145 L N -0.392 120.803 121.223 -0.046 0.000 2.585 145 L HA 0.101 4.431 4.340 -0.018 0.000 0.226 145 L C 1.353 178.245 176.870 0.036 0.000 1.113 145 L CA 0.410 55.240 54.840 -0.018 0.000 0.876 145 L CB 0.616 42.658 42.059 -0.029 0.000 1.072 145 L HN 0.229 nan 8.230 nan 0.000 0.468 146 S N -2.451 113.304 115.700 0.092 0.000 2.632 146 S HA 0.446 4.905 4.470 -0.018 0.000 0.237 146 S C 0.593 175.273 174.600 0.134 0.000 1.037 146 S CA 0.117 58.387 58.200 0.116 0.000 1.009 146 S CB 1.070 64.365 63.200 0.158 0.000 0.974 146 S HN 0.248 nan 8.310 nan 0.000 0.544 147 G N 1.211 110.108 108.800 0.162 0.000 3.000 147 G HA2 0.488 4.437 3.960 -0.018 0.000 0.170 147 G HA3 0.488 4.437 3.960 -0.018 0.000 0.170 147 G C -1.045 173.955 174.900 0.167 0.000 1.160 147 G CA -0.132 45.069 45.100 0.168 0.000 0.945 147 G HN 0.234 nan 8.290 nan 0.000 0.593 148 S N 0.394 116.219 115.700 0.209 0.000 2.563 148 S HA 0.226 4.685 4.470 -0.018 0.000 0.294 148 S C 0.292 175.050 174.600 0.265 0.000 1.279 148 S CA 0.068 58.396 58.200 0.214 0.000 1.069 148 S CB 0.512 63.844 63.200 0.219 0.000 0.828 148 S HN 0.603 nan 8.310 nan 0.000 0.497 149 E N 4.140 124.427 120.200 0.145 0.000 2.316 149 E HA 0.461 4.800 4.350 -0.018 0.000 0.275 149 E C -0.483 176.215 176.600 0.163 0.000 1.029 149 E CA -0.199 56.224 56.400 0.039 0.000 0.871 149 E CB 0.182 29.891 29.700 0.015 0.000 1.022 149 E HN 0.465 nan 8.360 nan 0.000 0.418 150 F N 1.759 121.779 119.950 0.117 0.000 2.685 150 F HA 0.847 5.362 4.527 -0.019 0.000 0.315 150 F C -0.891 174.989 175.800 0.134 0.000 1.126 150 F CA -1.311 56.769 58.000 0.133 0.000 0.950 150 F CB 0.679 39.775 39.000 0.160 0.000 1.360 150 F HN 0.432 nan 8.300 nan 0.000 0.469 151 A N 1.561 124.619 122.820 0.396 0.000 2.293 151 A HA 0.815 5.124 4.320 -0.018 0.000 0.302 151 A C -1.202 176.615 177.584 0.389 0.000 1.119 151 A CA -0.765 51.444 52.037 0.286 0.000 0.823 151 A CB 0.800 19.976 19.000 0.292 0.000 1.097 151 A HN 0.798 nan 8.150 nan 0.000 0.491 152 L N 1.724 123.098 121.223 0.252 0.000 2.333 152 L HA 0.599 4.928 4.340 -0.018 0.000 0.280 152 L C 0.276 177.317 176.870 0.284 0.000 1.004 152 L CA -0.406 54.616 54.840 0.303 0.000 0.820 152 L CB 2.232 44.384 42.059 0.155 0.000 1.247 152 L HN 0.955 nan 8.230 nan 0.000 0.416 153 T N 0.003 114.687 114.554 0.216 0.000 2.907 153 T HA 0.929 5.268 4.350 -0.018 0.000 0.290 153 T C -0.650 173.764 174.700 -0.477 0.000 1.066 153 T CA -0.790 61.187 62.100 -0.205 0.000 1.012 153 T CB 2.472 71.090 68.868 -0.418 0.000 1.184 153 T HN 0.668 nan 8.240 nan 0.000 0.522 154 A N 0.063 122.323 122.820 -0.934 0.000 2.498 154 A HA 0.902 5.211 4.320 -0.018 0.000 0.298 154 A C -0.424 176.833 177.584 -0.545 0.000 1.075 154 A CA -0.758 50.769 52.037 -0.850 0.000 0.714 154 A CB 1.401 19.463 19.000 -1.564 0.000 1.299 154 A HN 1.741 nan 8.150 nan 0.000 0.407 155 A N 2.581 125.253 122.820 -0.246 0.000 3.204 155 A HA 0.673 4.982 4.320 -0.018 0.000 0.327 155 A C -2.643 174.722 177.584 -0.364 0.000 0.998 155 A CA -1.359 50.596 52.037 -0.137 0.000 0.891 155 A CB -0.122 18.939 19.000 0.100 0.000 1.061 155 A HN 0.531 nan 8.150 nan 0.000 0.478 156 P HA 0.120 nan 4.420 nan 0.000 0.274 156 P C -0.228 176.816 177.300 -0.428 0.000 1.246 156 P CA 0.019 62.916 63.100 -0.339 0.000 0.795 156 P CB 0.743 32.303 31.700 -0.234 0.000 1.006 157 Q N -0.182 119.437 119.800 -0.302 0.000 2.500 157 Q HA 0.097 4.426 4.340 -0.018 0.000 0.215 157 Q C 1.215 177.076 176.000 -0.231 0.000 1.062 157 Q CA -0.187 55.433 55.803 -0.306 0.000 0.996 157 Q CB 0.260 28.886 28.738 -0.186 0.000 1.239 157 Q HN 0.581 nan 8.270 nan 0.000 0.578 158 c N -2.105 116.375 118.600 -0.201 0.000 2.626 158 c HA 0.315 4.874 4.570 -0.018 0.000 0.266 158 c C 0.661 175.023 174.090 0.453 0.000 1.317 158 c CA -0.827 55.461 56.329 -0.068 0.000 1.716 158 c CB -0.908 41.475 42.510 -0.213 0.000 1.819 158 c HN 0.332 nan 8.230 nan 0.000 0.578 159 V N 1.732 121.832 119.914 0.310 0.000 2.408 159 V HA 0.193 4.302 4.120 -0.018 0.000 0.267 159 V C -0.356 175.874 176.094 0.227 0.000 1.047 159 V CA -0.116 62.341 62.300 0.260 0.000 0.937 159 V CB 0.044 31.937 31.823 0.117 0.000 0.999 159 V HN 0.506 nan 8.190 nan 0.000 0.472 160 Y N 8.458 128.710 120.300 -0.081 0.000 2.313 160 Y HA 0.550 5.089 4.550 -0.019 0.000 0.332 160 Y C -1.659 174.075 175.900 -0.277 0.000 1.071 160 Y CA -2.112 55.690 58.100 -0.497 0.000 1.169 160 Y CB 1.309 39.147 38.460 -1.037 0.000 1.192 160 Y HN 0.520 nan 8.280 nan 0.000 0.487 161 P HA 0.157 nan 4.420 nan 0.000 0.284 161 P C -1.415 175.633 177.300 -0.420 0.000 1.258 161 P CA -0.487 61.936 63.100 -1.129 0.000 0.824 161 P CB 1.270 32.431 31.700 -0.898 0.000 1.038 162 D N 2.244 122.503 120.400 -0.235 0.000 2.424 162 D HA 0.035 4.664 4.640 -0.018 0.000 0.244 162 D C -1.075 175.188 176.300 -0.061 0.000 1.134 162 D CA -1.400 52.583 54.000 -0.029 0.000 0.881 162 D CB 0.714 41.563 40.800 0.081 0.000 1.191 162 D HN 0.169 nan 8.370 nan 0.000 0.445 163 P HA -0.124 nan 4.420 nan 0.000 0.218 163 P C 0.443 177.743 177.300 0.000 0.000 1.149 163 P CA 1.004 64.090 63.100 -0.024 0.000 0.817 163 P CB 0.300 31.992 31.700 -0.013 0.000 0.785 164 N N -0.518 118.180 118.700 -0.004 0.000 2.336 164 N HA 0.071 4.800 4.740 -0.018 0.000 0.177 164 N C 1.662 177.186 175.510 0.024 0.000 1.018 164 N CA 0.845 53.901 53.050 0.010 0.000 0.878 164 N CB 0.039 38.504 38.487 -0.037 0.000 0.997 164 N HN 0.242 nan 8.380 nan 0.000 0.433 165 L N -0.492 120.735 121.223 0.008 0.000 2.920 165 L HA 0.323 4.652 4.340 -0.018 0.000 0.257 165 L C 2.094 179.000 176.870 0.061 0.000 1.150 165 L CA -0.118 54.749 54.840 0.045 0.000 0.959 165 L CB 0.386 42.433 42.059 -0.020 0.000 1.321 165 L HN 0.018 nan 8.230 nan 0.000 0.555 166 G N 0.889 109.687 108.800 -0.003 0.000 2.446 166 G HA2 -0.322 3.628 3.960 -0.018 0.000 0.217 166 G HA3 -0.322 3.628 3.960 -0.018 0.000 0.217 166 G C 1.681 176.561 174.900 -0.033 0.000 1.168 166 G CA 1.769 46.821 45.100 -0.080 0.000 0.771 166 G HN 0.408 nan 8.290 nan 0.000 0.551 167 T N -0.733 113.822 114.554 0.001 0.000 2.821 167 T HA -0.077 4.263 4.350 -0.018 0.000 0.267 167 T C 2.292 177.018 174.700 0.045 0.000 1.046 167 T CA 1.500 63.610 62.100 0.016 0.000 1.139 167 T CB -0.442 68.443 68.868 0.028 0.000 0.871 167 T HN 0.047 nan 8.240 nan 0.000 0.454 168 V N 1.413 121.385 119.914 0.097 0.000 2.453 168 V HA 0.011 4.120 4.120 -0.018 0.000 0.247 168 V C 2.666 178.829 176.094 0.115 0.000 1.048 168 V CA 1.139 63.496 62.300 0.095 0.000 1.049 168 V CB -0.714 31.229 31.823 0.199 0.000 0.672 168 V HN 0.467 nan 8.190 nan 0.000 0.457 169 I N 0.787 121.508 120.570 0.252 0.000 2.286 169 I HA -0.273 3.887 4.170 -0.018 0.000 0.248 169 I C 2.175 178.371 176.117 0.132 0.000 1.115 169 I CA 1.871 63.346 61.300 0.291 0.000 1.392 169 I CB -0.608 37.544 38.000 0.253 0.000 1.065 169 I HN 0.409 nan 8.210 nan 0.000 0.418 170 N N 0.243 118.983 118.700 0.068 0.000 2.443 170 N HA -0.160 4.569 4.740 -0.018 0.000 0.184 170 N C 1.789 177.299 175.510 0.001 0.000 1.037 170 N CA 1.189 54.259 53.050 0.033 0.000 0.896 170 N CB -0.044 38.449 38.487 0.009 0.000 0.959 170 N HN 0.379 nan 8.380 nan 0.000 0.442 171 S N 0.226 115.908 115.700 -0.030 0.000 2.561 171 S HA 0.201 4.660 4.470 -0.018 0.000 0.225 171 S C 1.241 175.787 174.600 -0.090 0.000 0.977 171 S CA 0.424 58.581 58.200 -0.071 0.000 0.926 171 S CB 0.098 63.231 63.200 -0.111 0.000 0.769 171 S HN 0.346 nan 8.310 nan 0.000 0.533 172 A N -0.283 122.496 122.820 -0.068 0.000 2.952 172 A HA -0.211 4.098 4.320 -0.018 0.000 0.252 172 A C 1.490 178.994 177.584 -0.134 0.000 1.323 172 A CA 1.347 53.349 52.037 -0.059 0.000 0.957 172 A CB -3.092 15.884 19.000 -0.041 0.000 1.130 172 A HN 0.623 nan 8.150 nan 0.000 0.799 173 T N -1.453 112.928 114.554 -0.289 0.000 2.995 173 T HA 0.262 4.601 4.350 -0.018 0.000 0.269 173 T C 0.416 174.833 174.700 -0.471 0.000 1.091 173 T CA 1.142 62.979 62.100 -0.438 0.000 1.128 173 T CB -0.390 68.104 68.868 -0.623 0.000 0.891 173 T HN 0.464 nan 8.240 nan 0.000 0.492 174 F N 2.051 121.912 119.950 -0.148 0.000 2.427 174 F HA 0.294 4.810 4.527 -0.018 0.000 0.352 174 F C 1.442 177.169 175.800 -0.122 0.000 1.100 174 F CA -0.859 57.038 58.000 -0.172 0.000 1.191 174 F CB 0.825 39.691 39.000 -0.224 0.000 1.128 174 F HN 0.033 nan 8.300 nan 0.000 0.533 175 D N 2.118 122.566 120.400 0.079 0.000 2.178 175 D HA 0.020 4.649 4.640 -0.018 0.000 0.202 175 D C 0.525 176.840 176.300 0.024 0.000 0.974 175 D CA 1.007 55.036 54.000 0.048 0.000 0.841 175 D CB 0.284 41.124 40.800 0.068 0.000 0.953 175 D HN 0.475 nan 8.370 nan 0.000 0.478 176 A N 0.287 123.048 122.820 -0.097 0.000 2.594 176 A HA 0.608 4.917 4.320 -0.018 0.000 0.295 176 A C -1.098 176.147 177.584 -0.565 0.000 1.071 176 A CA -0.816 51.074 52.037 -0.244 0.000 0.685 176 A CB 1.396 20.189 19.000 -0.346 0.000 1.285 176 A HN 0.133 nan 8.150 nan 0.000 0.405 177 I N -2.265 118.015 120.570 -0.483 0.000 2.689 177 I HA 0.916 5.075 4.170 -0.018 0.000 0.299 177 I C -1.594 174.210 176.117 -0.522 0.000 1.059 177 I CA -1.062 59.822 61.300 -0.692 0.000 1.055 177 I CB 2.020 39.792 38.000 -0.380 0.000 1.243 177 I HN 0.720 nan 8.210 nan 0.000 0.425 178 W N 4.739 125.955 121.300 -0.140 0.000 2.362 178 W HA 0.714 5.365 4.660 -0.015 0.000 0.316 178 W C -1.257 175.102 176.519 -0.267 0.000 1.024 178 W CA -1.329 55.969 57.345 -0.079 0.000 1.270 178 W CB 0.630 30.054 29.460 -0.061 0.000 1.273 178 W HN 0.161 nan 8.180 nan 0.000 0.424 179 V N 3.844 123.603 119.914 -0.258 0.000 2.530 179 V HA 0.094 4.203 4.120 -0.018 0.000 0.282 179 V C 0.480 176.101 176.094 -0.788 0.000 1.048 179 V CA -0.683 61.117 62.300 -0.833 0.000 0.997 179 V CB 0.973 31.900 31.823 -1.494 0.000 0.987 179 V HN 0.545 nan 8.190 nan 0.000 0.477 180 Q N 4.206 123.532 119.800 -0.791 0.000 2.452 180 Q HA 0.248 4.577 4.340 -0.018 0.000 0.230 180 Q C -0.781 174.688 176.000 -0.886 0.000 1.180 180 Q CA 0.006 55.275 55.803 -0.890 0.000 0.914 180 Q CB 0.089 28.187 28.738 -1.066 0.000 1.408 180 Q HN 0.669 nan 8.270 nan 0.000 0.520 181 F N 3.781 123.529 119.950 -0.337 0.000 2.733 181 F HA 0.155 4.671 4.527 -0.020 0.000 0.344 181 F C -0.329 175.533 175.800 0.103 0.000 1.179 181 F CA -0.500 57.415 58.000 -0.142 0.000 1.316 181 F CB -0.624 38.257 39.000 -0.199 0.000 1.577 181 F HN 0.369 nan 8.300 nan 0.000 0.591 182 Y N -3.308 117.045 120.300 0.088 0.000 2.750 182 Y HA 0.347 4.887 4.550 -0.017 0.000 0.335 182 Y C 0.161 176.076 175.900 0.026 0.000 1.252 182 Y CA -2.451 55.710 58.100 0.102 0.000 1.064 182 Y CB 0.363 38.892 38.460 0.114 0.000 1.321 182 Y HN -0.037 nan 8.280 nan 0.000 0.451 183 N N 1.190 120.021 118.700 0.218 0.000 2.710 183 N HA -0.242 4.487 4.740 -0.018 0.000 0.249 183 N C -0.964 174.559 175.510 0.022 0.000 1.059 183 N CA 1.396 54.499 53.050 0.089 0.000 0.720 183 N CB -1.069 37.443 38.487 0.041 0.000 0.983 183 N HN 0.756 nan 8.380 nan 0.000 0.544 184 N N -1.531 117.204 118.700 0.058 0.000 3.304 184 N HA 0.140 4.869 4.740 -0.018 0.000 0.187 184 N C -2.277 173.289 175.510 0.094 0.000 1.482 184 N CA -0.751 52.328 53.050 0.047 0.000 0.785 184 N CB 0.963 39.453 38.487 0.005 0.000 1.619 184 N HN -0.178 nan 8.380 nan 0.000 0.624 185 P HA -0.182 nan 4.420 nan 0.000 0.217 185 P C 1.386 178.742 177.300 0.094 0.000 1.148 185 P CA 1.300 64.455 63.100 0.091 0.000 0.828 185 P CB 0.300 32.037 31.700 0.063 0.000 0.783 186 Q N -0.537 119.316 119.800 0.089 0.000 2.291 186 Q HA -0.139 4.190 4.340 -0.018 0.000 0.206 186 Q C 1.024 177.107 176.000 0.138 0.000 0.976 186 Q CA 1.772 57.632 55.803 0.094 0.000 0.875 186 Q CB -0.912 27.874 28.738 0.079 0.000 0.927 186 Q HN 0.350 nan 8.270 nan 0.000 0.450 187 c N -1.660 117.049 118.600 0.182 0.000 3.365 187 c HA 0.627 5.186 4.570 -0.018 0.000 0.266 187 c C 0.389 174.697 174.090 0.364 0.000 1.631 187 c CA -0.889 55.608 56.329 0.280 0.000 1.789 187 c CB -0.301 42.409 42.510 0.333 0.000 3.088 187 c HN 0.183 nan 8.230 nan 0.000 0.547 188 S N -0.860 115.009 115.700 0.281 0.000 2.715 188 S HA 0.579 5.038 4.470 -0.018 0.000 0.307 188 S C -1.149 173.623 174.600 0.286 0.000 1.119 188 S CA -0.316 58.084 58.200 0.333 0.000 0.937 188 S CB 0.774 64.166 63.200 0.319 0.000 1.150 188 S HN 0.383 nan 8.310 nan 0.000 0.521 189 Y N 2.122 122.554 120.300 0.220 0.000 2.721 189 Y HA 0.355 4.896 4.550 -0.015 0.000 0.329 189 Y C 0.306 176.286 175.900 0.133 0.000 1.211 189 Y CA 0.855 59.048 58.100 0.155 0.000 1.512 189 Y CB 0.122 38.666 38.460 0.140 0.000 1.249 189 Y HN 0.537 nan 8.280 nan 0.000 0.549 190 S N 3.971 119.435 115.700 -0.392 0.000 2.535 190 S HA 0.556 5.015 4.470 -0.018 0.000 0.272 190 S C -0.576 173.850 174.600 -0.290 0.000 1.149 190 S CA -0.312 57.755 58.200 -0.222 0.000 0.888 190 S CB 0.833 64.006 63.200 -0.044 0.000 1.110 190 S HN 1.746 nan 8.310 nan 0.000 0.463 191 A N 2.509 125.223 122.820 -0.177 0.000 2.687 191 A HA -0.081 4.228 4.320 -0.018 0.000 0.299 191 A C 0.731 178.199 177.584 -0.194 0.000 1.497 191 A CA 1.178 53.138 52.037 -0.129 0.000 0.751 191 A CB -2.675 16.277 19.000 -0.081 0.000 1.048 191 A HN 2.069 nan 8.150 nan 0.000 0.464 192 S N -1.622 113.904 115.700 -0.291 0.000 3.410 192 S HA -0.229 4.230 4.470 -0.018 0.000 0.369 192 S C -0.037 174.416 174.600 -0.244 0.000 0.961 192 S CA 1.581 59.631 58.200 -0.250 0.000 1.248 192 S CB -1.416 61.785 63.200 0.003 0.000 0.914 192 S HN 2.423 nan 8.310 nan 0.000 0.497 193 N N -0.969 117.438 118.700 -0.488 0.000 2.455 193 N HA 0.615 5.344 4.740 -0.018 0.000 0.285 193 N C -0.242 175.169 175.510 -0.166 0.000 1.080 193 N CA -0.085 52.858 53.050 -0.179 0.000 0.932 193 N CB 1.086 39.511 38.487 -0.105 0.000 1.610 193 N HN 0.063 nan 8.380 nan 0.000 0.493 194 A N 2.303 125.186 122.820 0.105 0.000 2.348 194 A HA 0.166 4.475 4.320 -0.018 0.000 0.224 194 A C 1.754 179.419 177.584 0.135 0.000 1.227 194 A CA 0.396 52.571 52.037 0.230 0.000 0.885 194 A CB -0.458 18.724 19.000 0.303 0.000 0.933 194 A HN 0.658 nan 8.150 nan 0.000 0.506 195 S N 0.612 116.363 115.700 0.085 0.000 2.353 195 S HA -0.167 4.292 4.470 -0.018 0.000 0.222 195 S C 2.209 176.865 174.600 0.093 0.000 1.035 195 S CA 1.913 60.159 58.200 0.077 0.000 1.025 195 S CB -0.338 62.895 63.200 0.053 0.000 0.902 195 S HN 0.852 nan 8.310 nan 0.000 0.440 196 A N 1.220 124.094 122.820 0.091 0.000 1.933 196 A HA 0.017 4.326 4.320 -0.018 0.000 0.218 196 A C 2.160 179.841 177.584 0.162 0.000 1.175 196 A CA 1.632 53.739 52.037 0.117 0.000 0.628 196 A CB -0.877 18.187 19.000 0.106 0.000 0.814 196 A HN 0.586 nan 8.150 nan 0.000 0.444 197 L N -0.913 120.406 121.223 0.159 0.000 1.989 197 L HA -0.165 4.165 4.340 -0.018 0.000 0.211 197 L C 2.263 179.194 176.870 0.101 0.000 1.071 197 L CA 2.220 57.137 54.840 0.128 0.000 0.749 197 L CB -0.497 41.651 42.059 0.148 0.000 0.890 197 L HN 0.289 nan 8.230 nan 0.000 0.431 198 M N -0.410 119.267 119.600 0.129 0.000 2.229 198 M HA -0.109 4.360 4.480 -0.018 0.000 0.264 198 M C 2.052 178.481 176.300 0.214 0.000 1.063 198 M CA 1.099 56.502 55.300 0.171 0.000 1.114 198 M CB -1.667 31.009 32.600 0.127 0.000 1.387 198 M HN 0.357 nan 8.290 nan 0.000 0.420 199 N N 1.031 119.830 118.700 0.165 0.000 2.120 199 N HA -0.071 4.658 4.740 -0.018 0.000 0.188 199 N C 1.779 177.399 175.510 0.184 0.000 1.024 199 N CA 1.797 54.933 53.050 0.143 0.000 0.852 199 N CB -0.390 38.164 38.487 0.110 0.000 1.003 199 N HN 0.363 nan 8.380 nan 0.000 0.424 200 A N 1.244 124.230 122.820 0.276 0.000 1.902 200 A HA -0.153 4.156 4.320 -0.018 0.000 0.217 200 A C 2.086 180.029 177.584 0.598 0.000 1.181 200 A CA 1.155 53.464 52.037 0.453 0.000 0.623 200 A CB -1.159 18.215 19.000 0.623 0.000 0.818 200 A HN 0.624 nan 8.150 nan 0.000 0.443 201 W N 1.165 122.642 121.300 0.294 0.000 2.338 201 W HA -0.219 4.432 4.660 -0.015 0.000 0.304 201 W C 1.731 178.397 176.519 0.244 0.000 1.212 201 W CA 2.127 59.633 57.345 0.270 0.000 1.264 201 W CB -0.289 29.176 29.460 0.009 0.000 1.142 201 W HN 0.327 nan 8.180 nan 0.000 0.512 202 K N 0.230 120.616 120.400 -0.024 0.000 2.063 202 K HA -0.264 4.045 4.320 -0.018 0.000 0.208 202 K C 2.074 178.524 176.600 -0.250 0.000 1.048 202 K CA 2.070 58.245 56.287 -0.187 0.000 0.928 202 K CB -0.506 31.994 32.500 -0.001 0.000 0.713 202 K HN 0.215 nan 8.250 nan 0.000 0.442 203 E N -0.087 120.017 120.200 -0.159 0.000 2.047 203 E HA -0.194 4.145 4.350 -0.018 0.000 0.191 203 E C 1.744 178.044 176.600 -0.501 0.000 0.987 203 E CA 1.251 57.459 56.400 -0.321 0.000 0.799 203 E CB -0.078 29.436 29.700 -0.310 0.000 0.752 203 E HN 0.330 nan 8.360 nan 0.000 0.449 204 W N 0.580 121.684 121.300 -0.327 0.000 2.335 204 W HA -0.182 4.468 4.660 -0.016 0.000 0.311 204 W C 2.984 179.246 176.519 -0.427 0.000 1.213 204 W CA 1.491 58.655 57.345 -0.301 0.000 1.274 204 W CB -0.705 28.741 29.460 -0.024 0.000 1.148 204 W HN 0.104 nan 8.180 nan 0.000 0.498 205 S N -0.076 115.330 115.700 -0.490 0.000 2.382 205 S HA -0.255 4.204 4.470 -0.018 0.000 0.228 205 S C 1.882 176.294 174.600 -0.313 0.000 1.027 205 S CA 1.739 59.581 58.200 -0.597 0.000 0.991 205 S CB -0.410 62.161 63.200 -1.048 0.000 0.823 205 S HN 0.303 nan 8.310 nan 0.000 0.469 206 M N -0.119 119.291 119.600 -0.316 0.000 2.193 206 M HA 0.046 4.515 4.480 -0.018 0.000 0.265 206 M C 1.703 177.863 176.300 -0.232 0.000 1.071 206 M CA 1.431 56.591 55.300 -0.233 0.000 1.140 206 M CB -0.045 32.420 32.600 -0.225 0.000 1.369 206 M HN 0.220 nan 8.290 nan 0.000 0.423 207 K N -0.336 119.847 120.400 -0.361 0.000 2.348 207 K HA 0.273 4.582 4.320 -0.018 0.000 0.194 207 K C 0.417 176.901 176.600 -0.193 0.000 1.052 207 K CA 0.132 56.196 56.287 -0.373 0.000 1.004 207 K CB 0.400 32.449 32.500 -0.752 0.000 0.873 207 K HN 0.233 nan 8.250 nan 0.000 0.523 208 A N 2.313 125.062 122.820 -0.118 0.000 2.492 208 A HA 0.093 4.402 4.320 -0.018 0.000 0.254 208 A C -0.155 177.486 177.584 0.094 0.000 1.091 208 A CA -0.063 52.058 52.037 0.140 0.000 0.768 208 A CB -0.015 19.185 19.000 0.334 0.000 1.028 208 A HN 0.219 nan 8.150 nan 0.000 0.498 209 R N 2.116 122.682 120.500 0.111 0.000 3.701 209 R HA 0.242 4.571 4.340 -0.018 0.000 0.210 209 R C -0.194 176.151 176.300 0.076 0.000 1.598 209 R CA 0.167 56.307 56.100 0.066 0.000 1.427 209 R CB -0.074 30.254 30.300 0.047 0.000 1.339 209 R HN 0.681 nan 8.270 nan 0.000 0.720 210 T N -0.993 113.605 114.554 0.075 0.000 2.894 210 T HA 0.107 4.446 4.350 -0.018 0.000 0.309 210 T C 0.128 174.863 174.700 0.059 0.000 1.208 210 T CA -0.765 61.379 62.100 0.073 0.000 1.016 210 T CB 1.618 70.542 68.868 0.094 0.000 1.192 210 T HN 0.212 nan 8.240 nan 0.000 0.491 211 D N 1.427 121.861 120.400 0.056 0.000 2.224 211 D HA 0.100 4.729 4.640 -0.018 0.000 0.205 211 D C 0.157 176.500 176.300 0.070 0.000 0.965 211 D CA 1.134 55.168 54.000 0.057 0.000 0.852 211 D CB 0.324 41.157 40.800 0.056 0.000 0.947 211 D HN 0.211 nan 8.370 nan 0.000 0.494 212 K N 0.514 120.966 120.400 0.087 0.000 2.541 212 K HA 0.403 4.712 4.320 -0.018 0.000 0.250 212 K C -1.069 175.619 176.600 0.145 0.000 0.950 212 K CA -0.658 55.685 56.287 0.094 0.000 0.805 212 K CB 2.994 35.595 32.500 0.169 0.000 1.166 212 K HN -0.272 nan 8.250 nan 0.000 0.430 213 V N 4.308 124.316 119.914 0.156 0.000 2.384 213 V HA 0.486 4.596 4.120 -0.018 0.000 0.287 213 V C -0.528 175.776 176.094 0.351 0.000 1.020 213 V CA -0.789 61.683 62.300 0.286 0.000 0.850 213 V CB 0.622 32.614 31.823 0.283 0.000 0.987 213 V HN 0.475 nan 8.190 nan 0.000 0.436 214 F N 4.236 124.337 119.950 0.252 0.000 2.425 214 F HA 0.639 5.153 4.527 -0.023 0.000 0.331 214 F C -0.004 176.028 175.800 0.386 0.000 1.085 214 F CA -0.926 57.251 58.000 0.295 0.000 1.028 214 F CB 1.575 40.815 39.000 0.400 0.000 1.177 214 F HN 0.225 nan 8.300 nan 0.000 0.487 215 L N 2.575 124.124 121.223 0.543 0.000 2.260 215 L HA 0.491 4.820 4.340 -0.018 0.000 0.289 215 L C 0.594 177.633 176.870 0.281 0.000 1.057 215 L CA -0.110 55.011 54.840 0.468 0.000 0.811 215 L CB 0.537 42.757 42.059 0.269 0.000 1.184 215 L HN 0.721 nan 8.230 nan 0.000 0.429 216 G N 3.121 112.034 108.800 0.188 0.000 2.339 216 G HA2 0.569 4.518 3.960 -0.018 0.000 0.287 216 G HA3 0.569 4.518 3.960 -0.018 0.000 0.287 216 G C -0.928 174.031 174.900 0.098 0.000 1.163 216 G CA -0.116 45.125 45.100 0.235 0.000 0.872 216 G HN 0.307 nan 8.290 nan 0.000 0.464 217 F N 1.993 122.182 119.950 0.398 0.000 2.588 217 F HA 0.461 4.977 4.527 -0.019 0.000 0.314 217 F C -2.134 173.565 175.800 -0.168 0.000 1.069 217 F CA -2.254 55.852 58.000 0.178 0.000 0.931 217 F CB 3.084 42.112 39.000 0.046 0.000 1.260 217 F HN 0.239 nan 8.300 nan 0.000 0.465 218 P HA 0.168 nan 4.420 nan 0.000 0.275 218 P C -0.333 176.894 177.300 -0.122 0.000 1.227 218 P CA -0.063 62.959 63.100 -0.130 0.000 0.781 218 P CB 1.155 32.847 31.700 -0.013 0.000 0.906 219 A N 1.845 124.612 122.820 -0.087 0.000 2.169 219 A HA 0.011 4.320 4.320 -0.018 0.000 0.212 219 A C 0.656 178.369 177.584 0.215 0.000 1.153 219 A CA 1.238 53.201 52.037 -0.124 0.000 0.756 219 A CB -0.623 18.422 19.000 0.074 0.000 0.813 219 A HN 0.665 nan 8.150 nan 0.000 0.471 220 H N -2.336 116.715 119.070 -0.032 0.000 3.068 220 H HA 0.229 4.773 4.556 -0.020 0.000 0.342 220 H C -2.773 172.153 175.328 -0.669 0.000 1.284 220 H CA -0.980 54.861 56.048 -0.345 0.000 1.181 220 H CB 1.797 31.403 29.762 -0.261 0.000 1.898 220 H HN -0.130 nan 8.280 nan 0.000 0.540 221 P HA -0.113 nan 4.420 nan 0.000 0.217 221 P C 0.715 177.832 177.300 -0.304 0.000 1.148 221 P CA 1.282 63.989 63.100 -0.656 0.000 0.828 221 P CB 0.375 31.692 31.700 -0.637 0.000 0.783 222 D N -1.433 118.806 120.400 -0.268 0.000 2.347 222 D HA 0.047 4.676 4.640 -0.018 0.000 0.215 222 D C 1.770 177.648 176.300 -0.704 0.000 0.976 222 D CA 0.576 54.276 54.000 -0.499 0.000 0.884 222 D CB -0.202 40.131 40.800 -0.779 0.000 0.915 222 D HN 0.083 nan 8.370 nan 0.000 0.526 223 A N 0.134 122.479 122.820 -0.793 0.000 2.119 223 A HA 0.390 4.699 4.320 -0.018 0.000 0.216 223 A C 1.110 178.700 177.584 0.010 0.000 1.152 223 A CA 0.925 52.636 52.037 -0.543 0.000 0.708 223 A CB 0.227 19.005 19.000 -0.369 0.000 0.805 223 A HN 0.190 nan 8.150 nan 0.000 0.460 224 A N -2.710 120.091 122.820 -0.033 0.000 2.556 224 A HA 0.578 4.887 4.320 -0.018 0.000 0.294 224 A C 1.053 178.669 177.584 0.054 0.000 1.091 224 A CA 0.066 52.137 52.037 0.056 0.000 0.704 224 A CB 0.253 19.295 19.000 0.069 0.000 1.300 224 A HN 0.587 nan 8.150 nan 0.000 0.406 225 G N 0.009 108.857 108.800 0.080 0.000 2.422 225 G HA2 0.305 4.254 3.960 -0.018 0.000 0.218 225 G HA3 0.305 4.254 3.960 -0.018 0.000 0.218 225 G C 0.654 175.605 174.900 0.084 0.000 1.140 225 G CA 1.623 46.764 45.100 0.067 0.000 0.775 225 G HN 1.969 nan 8.290 nan 0.000 0.545 226 S N -4.110 111.666 115.700 0.128 0.000 2.587 226 S HA 0.537 4.996 4.470 -0.018 0.000 0.269 226 S C 0.330 175.073 174.600 0.238 0.000 1.154 226 S CA 0.304 58.598 58.200 0.157 0.000 0.824 226 S CB 1.364 64.638 63.200 0.124 0.000 1.118 226 S HN 1.667 nan 8.310 nan 0.000 0.462 227 G N -0.246 108.717 108.800 0.273 0.000 2.179 227 G HA2 -0.214 3.735 3.960 -0.018 0.000 0.220 227 G HA3 -0.214 3.735 3.960 -0.018 0.000 0.220 227 G C -0.189 174.954 174.900 0.406 0.000 0.990 227 G CA -0.006 45.312 45.100 0.363 0.000 0.646 227 G HN 1.536 nan 8.290 nan 0.000 0.517 228 Y N 1.267 121.701 120.300 0.224 0.000 2.620 228 Y HA 0.537 5.074 4.550 -0.021 0.000 0.330 228 Y C 0.518 176.534 175.900 0.194 0.000 1.186 228 Y CA 0.453 58.652 58.100 0.164 0.000 1.467 228 Y CB 0.415 38.910 38.460 0.060 0.000 1.262 228 Y HN 0.288 nan 8.280 nan 0.000 0.550 229 M N 10.105 129.294 119.600 -0.685 0.000 2.151 229 M HA 0.448 4.917 4.480 -0.018 0.000 0.290 229 M C -2.761 172.970 176.300 -0.949 0.000 0.965 229 M CA -2.206 52.628 55.300 -0.777 0.000 0.930 229 M CB 1.744 33.937 32.600 -0.679 0.000 1.560 229 M HN 0.397 nan 8.290 nan 0.000 0.438 230 P HA 0.089 nan 4.420 nan 0.000 0.267 230 P C -2.253 174.745 177.300 -0.503 0.000 1.200 230 P CA -0.713 62.115 63.100 -0.453 0.000 0.772 230 P CB 0.057 31.620 31.700 -0.229 0.000 0.855 231 P HA -0.137 nan 4.420 nan 0.000 0.218 231 P C 1.088 178.067 177.300 -0.534 0.000 1.149 231 P CA 1.764 64.315 63.100 -0.916 0.000 0.817 231 P CB -0.354 30.593 31.700 -1.254 0.000 0.785 232 T N 0.197 114.520 114.554 -0.385 0.000 2.867 232 T HA -0.073 4.266 4.350 -0.018 0.000 0.268 232 T C 1.767 176.308 174.700 -0.265 0.000 1.057 232 T CA 1.236 63.171 62.100 -0.275 0.000 1.136 232 T CB -0.308 68.432 68.868 -0.214 0.000 0.874 232 T HN 0.285 nan 8.240 nan 0.000 0.466 233 K N 0.572 120.778 120.400 -0.324 0.000 2.062 233 K HA 0.013 4.322 4.320 -0.018 0.000 0.205 233 K C 2.320 178.692 176.600 -0.380 0.000 1.051 233 K CA 0.761 56.863 56.287 -0.308 0.000 0.941 233 K CB -0.325 31.925 32.500 -0.416 0.000 0.719 233 K HN 0.144 nan 8.250 nan 0.000 0.440 234 V N 2.122 121.701 119.914 -0.558 0.000 2.295 234 V HA -0.280 3.829 4.120 -0.018 0.000 0.246 234 V C 2.026 177.605 176.094 -0.859 0.000 1.049 234 V CA 1.791 63.660 62.300 -0.718 0.000 1.024 234 V CB -0.413 30.921 31.823 -0.815 0.000 0.648 234 V HN 0.295 nan 8.190 nan 0.000 0.447 235 K N -0.696 119.264 120.400 -0.734 0.000 2.026 235 K HA -0.188 4.122 4.320 -0.018 0.000 0.208 235 K C 2.078 178.516 176.600 -0.269 0.000 1.048 235 K CA 1.971 57.894 56.287 -0.607 0.000 0.929 235 K CB -0.354 31.993 32.500 -0.255 0.000 0.713 235 K HN 0.444 nan 8.250 nan 0.000 0.439 236 F N 0.997 120.762 119.950 -0.309 0.000 2.163 236 F HA -0.109 4.405 4.527 -0.020 0.000 0.297 236 F C 1.917 177.615 175.800 -0.171 0.000 1.094 236 F CA 1.280 59.166 58.000 -0.191 0.000 1.290 236 F CB 0.174 39.076 39.000 -0.163 0.000 1.017 236 F HN -0.160 nan 8.300 nan 0.000 0.483 237 S N -1.180 114.449 115.700 -0.119 0.000 2.497 237 S HA 0.097 4.556 4.470 -0.018 0.000 0.221 237 S C 1.761 176.249 174.600 -0.186 0.000 1.037 237 S CA 0.596 58.708 58.200 -0.146 0.000 0.920 237 S CB 0.512 63.705 63.200 -0.011 0.000 0.800 237 S HN 0.167 nan 8.310 nan 0.000 0.505 238 V N 0.958 120.723 119.914 -0.248 0.000 2.581 238 V HA 0.095 4.204 4.120 -0.018 0.000 0.240 238 V C 1.759 177.766 176.094 -0.145 0.000 1.054 238 V CA 0.923 63.097 62.300 -0.210 0.000 1.076 238 V CB -0.554 31.147 31.823 -0.204 0.000 0.748 238 V HN 0.329 nan 8.190 nan 0.000 0.474 239 F N 0.732 120.515 119.950 -0.279 0.000 2.126 239 F HA -0.041 4.472 4.527 -0.023 0.000 0.299 239 F C 0.085 175.666 175.800 -0.364 0.000 1.096 239 F CA 0.892 58.680 58.000 -0.353 0.000 1.255 239 F CB -2.621 36.244 39.000 -0.225 0.000 0.997 239 F HN 0.282 nan 8.300 nan 0.000 0.479 240 P HA -0.138 nan 4.420 nan 0.000 0.215 240 P C 1.660 178.879 177.300 -0.135 0.000 1.157 240 P CA 1.583 64.603 63.100 -0.134 0.000 0.868 240 P CB 0.033 31.631 31.700 -0.171 0.000 0.788 241 N N -0.510 118.114 118.700 -0.126 0.000 2.171 241 N HA -0.075 4.655 4.740 -0.018 0.000 0.184 241 N C 1.651 177.133 175.510 -0.047 0.000 1.021 241 N CA 1.477 54.496 53.050 -0.051 0.000 0.854 241 N CB -0.847 37.639 38.487 -0.000 0.000 0.994 241 N HN -0.087 nan 8.380 nan 0.000 0.426 242 A N 0.761 123.421 122.820 -0.268 0.000 1.908 242 A HA -0.176 4.133 4.320 -0.018 0.000 0.218 242 A C 2.071 179.370 177.584 -0.474 0.000 1.181 242 A CA 1.514 53.270 52.037 -0.467 0.000 0.627 242 A CB -0.758 17.607 19.000 -1.058 0.000 0.818 242 A HN 0.505 nan 8.150 nan 0.000 0.445 243 Q N -1.150 118.258 119.800 -0.654 0.000 2.439 243 Q HA -0.169 4.161 4.340 -0.018 0.000 0.211 243 Q C 1.192 177.126 176.000 -0.110 0.000 0.978 243 Q CA 1.155 56.680 55.803 -0.464 0.000 0.897 243 Q CB -0.152 28.359 28.738 -0.379 0.000 0.956 243 Q HN 0.730 nan 8.270 nan 0.000 0.483 244 D N -0.273 120.102 120.400 -0.042 0.000 2.363 244 D HA -0.035 4.594 4.640 -0.018 0.000 0.220 244 D C -0.019 176.337 176.300 0.095 0.000 0.994 244 D CA 0.118 54.137 54.000 0.031 0.000 0.890 244 D CB 0.270 41.089 40.800 0.031 0.000 0.906 244 D HN -0.026 nan 8.370 nan 0.000 0.530 245 S N -1.083 114.725 115.700 0.180 0.000 2.499 245 S HA 0.169 4.628 4.470 -0.018 0.000 0.279 245 S C 1.544 176.267 174.600 0.204 0.000 1.219 245 S CA -0.157 58.174 58.200 0.219 0.000 1.062 245 S CB 1.154 64.578 63.200 0.372 0.000 0.978 245 S HN 0.285 nan 8.310 nan 0.000 0.489 246 T N 2.560 117.191 114.554 0.129 0.000 3.007 246 T HA 0.034 4.374 4.350 -0.018 0.000 0.270 246 T C 1.124 175.899 174.700 0.124 0.000 1.107 246 T CA 0.884 63.049 62.100 0.107 0.000 1.118 246 T CB -0.224 68.682 68.868 0.063 0.000 0.889 246 T HN 0.677 nan 8.240 nan 0.000 0.506 247 K N 0.006 120.498 120.400 0.153 0.000 2.374 247 K HA 0.242 4.551 4.320 -0.018 0.000 0.196 247 K C 0.028 176.766 176.600 0.231 0.000 1.023 247 K CA -0.502 55.872 56.287 0.145 0.000 1.103 247 K CB 0.027 32.581 32.500 0.090 0.000 0.848 247 K HN 0.408 nan 8.250 nan 0.000 0.528 248 F N 1.296 121.354 119.950 0.179 0.000 2.557 248 F HA 0.050 4.565 4.527 -0.020 0.000 0.384 248 F C 1.142 176.889 175.800 -0.088 0.000 1.057 248 F CA -0.142 57.964 58.000 0.176 0.000 1.169 248 F CB 0.782 39.855 39.000 0.122 0.000 1.070 248 F HN -0.012 nan 8.300 nan 0.000 0.554 249 G N 3.204 111.454 108.800 -0.916 0.000 2.656 249 G HA2 0.450 4.400 3.960 -0.018 0.000 0.211 249 G HA3 0.450 4.400 3.960 -0.018 0.000 0.211 249 G C 0.608 174.418 174.900 -1.816 0.000 1.137 249 G CA 0.448 44.695 45.100 -1.421 0.000 0.802 249 G HN 1.353 nan 8.290 nan 0.000 0.527 250 G N -0.302 107.331 108.800 -1.946 0.000 2.250 250 G HA2 0.231 4.180 3.960 -0.018 0.000 0.252 250 G HA3 0.231 4.180 3.960 -0.018 0.000 0.252 250 G C -0.937 173.885 174.900 -0.130 0.000 1.325 250 G CA -0.357 44.163 45.100 -0.966 0.000 1.091 250 G HN 0.933 nan 8.290 nan 0.000 0.476 251 I N -2.497 118.311 120.570 0.397 0.000 2.846 251 I HA 0.899 5.058 4.170 -0.018 0.000 0.307 251 I C -0.143 176.318 176.117 0.573 0.000 1.053 251 I CA -1.321 60.333 61.300 0.590 0.000 1.050 251 I CB 2.250 40.654 38.000 0.674 0.000 1.239 251 I HN 0.775 nan 8.210 nan 0.000 0.439 252 M N 5.303 125.175 119.600 0.455 0.000 2.456 252 M HA 0.583 5.052 4.480 -0.018 0.000 0.324 252 M C -2.093 174.374 176.300 0.278 0.000 1.124 252 M CA -0.699 54.725 55.300 0.207 0.000 0.959 252 M CB 2.000 34.634 32.600 0.058 0.000 1.692 252 M HN 0.750 nan 8.290 nan 0.000 0.444 253 L N 4.101 125.444 121.223 0.200 0.000 2.341 253 L HA 0.468 4.797 4.340 -0.018 0.000 0.278 253 L C -1.167 175.848 176.870 0.242 0.000 1.005 253 L CA -0.530 54.428 54.840 0.196 0.000 0.818 253 L CB 2.153 44.310 42.059 0.163 0.000 1.259 253 L HN 0.720 nan 8.230 nan 0.000 0.418 254 W N 6.062 127.375 121.300 0.023 0.000 2.298 254 W HA 0.341 4.992 4.660 -0.015 0.000 0.327 254 W C -1.312 175.232 176.519 0.041 0.000 0.988 254 W CA -0.305 57.053 57.345 0.021 0.000 1.448 254 W CB 1.216 30.561 29.460 -0.191 0.000 1.243 254 W HN 0.720 nan 8.180 nan 0.000 0.388 255 D N 0.861 121.153 120.400 -0.181 0.000 2.692 255 D HA 0.089 4.718 4.640 -0.018 0.000 0.303 255 D C 0.437 176.672 176.300 -0.109 0.000 1.278 255 D CA -0.602 53.204 54.000 -0.324 0.000 0.852 255 D CB 0.957 41.196 40.800 -0.935 0.000 1.375 255 D HN -0.025 nan 8.370 nan 0.000 0.453 256 S N -1.180 114.441 115.700 -0.132 0.000 2.374 256 S HA -0.263 4.196 4.470 -0.018 0.000 0.227 256 S C 1.636 176.235 174.600 -0.002 0.000 1.037 256 S CA 1.557 59.733 58.200 -0.039 0.000 1.024 256 S CB -0.743 62.461 63.200 0.007 0.000 0.861 256 S HN 0.481 nan 8.310 nan 0.000 0.456 257 Y N 0.448 120.593 120.300 -0.258 0.000 2.081 257 Y HA -0.196 4.343 4.550 -0.018 0.000 0.280 257 Y C 1.797 177.477 175.900 -0.367 0.000 1.163 257 Y CA 1.972 59.849 58.100 -0.372 0.000 1.135 257 Y CB -0.933 37.203 38.460 -0.540 0.000 0.970 257 Y HN 0.428 nan 8.280 nan 0.000 0.498 258 W N 0.138 121.311 121.300 -0.212 0.000 2.436 258 W HA -0.066 4.581 4.660 -0.021 0.000 0.284 258 W C 2.300 178.767 176.519 -0.087 0.000 1.225 258 W CA 1.050 58.241 57.345 -0.257 0.000 1.271 258 W CB -0.445 28.925 29.460 -0.149 0.000 1.114 258 W HN 0.079 nan 8.180 nan 0.000 0.559 259 D N -0.507 120.011 120.400 0.197 0.000 2.178 259 D HA -0.150 4.479 4.640 -0.018 0.000 0.201 259 D C 1.949 178.357 176.300 0.179 0.000 0.980 259 D CA 1.654 55.795 54.000 0.236 0.000 0.842 259 D CB -0.210 40.752 40.800 0.270 0.000 0.948 259 D HN -0.086 nan 8.370 nan 0.000 0.472 260 T N -0.656 113.947 114.554 0.082 0.000 2.746 260 T HA -0.116 4.223 4.350 -0.018 0.000 0.267 260 T C 2.091 176.795 174.700 0.007 0.000 1.039 260 T CA 1.235 63.358 62.100 0.037 0.000 1.142 260 T CB -0.302 68.551 68.868 -0.024 0.000 0.866 260 T HN -0.004 nan 8.240 nan 0.000 0.444 261 V N 2.023 121.907 119.914 -0.051 0.000 2.270 261 V HA -0.137 3.972 4.120 -0.018 0.000 0.245 261 V C 2.767 178.939 176.094 0.130 0.000 1.043 261 V CA 2.061 64.348 62.300 -0.021 0.000 1.014 261 V CB -0.788 30.965 31.823 -0.115 0.000 0.645 261 V HN 0.653 nan 8.190 nan 0.000 0.447 262 S N -1.218 114.626 115.700 0.239 0.000 2.478 262 S HA -0.085 4.375 4.470 -0.018 0.000 0.222 262 S C 1.118 175.855 174.600 0.228 0.000 1.008 262 S CA 0.448 58.831 58.200 0.305 0.000 0.928 262 S CB -0.217 63.245 63.200 0.437 0.000 0.781 262 S HN 0.652 nan 8.310 nan 0.000 0.518 263 Q N -0.515 119.407 119.800 0.204 0.000 2.461 263 Q HA -0.246 4.083 4.340 -0.018 0.000 0.273 263 Q C 0.357 176.475 176.000 0.196 0.000 1.163 263 Q CA 0.714 56.616 55.803 0.166 0.000 0.929 263 Q CB -2.395 26.399 28.738 0.092 0.000 1.334 263 Q HN 0.695 nan 8.270 nan 0.000 0.499 264 F N 1.223 121.254 119.950 0.135 0.000 2.065 264 F HA -0.312 4.202 4.527 -0.022 0.000 0.298 264 F C 2.476 178.342 175.800 0.110 0.000 1.112 264 F CA 2.254 60.333 58.000 0.131 0.000 1.212 264 F CB -0.138 38.975 39.000 0.188 0.000 0.975 264 F HN 0.351 nan 8.300 nan 0.000 0.476 265 S N 0.021 115.979 115.700 0.429 0.000 2.383 265 S HA -0.207 4.252 4.470 -0.018 0.000 0.227 265 S C 1.835 176.496 174.600 0.102 0.000 1.026 265 S CA 1.227 59.596 58.200 0.281 0.000 0.981 265 S CB -0.822 62.521 63.200 0.239 0.000 0.818 265 S HN 0.428 nan 8.310 nan 0.000 0.472 266 N N 2.221 120.962 118.700 0.069 0.000 2.094 266 N HA -0.056 4.673 4.740 -0.018 0.000 0.191 266 N C 1.650 177.156 175.510 -0.006 0.000 1.023 266 N CA 1.572 54.633 53.050 0.017 0.000 0.857 266 N CB -0.357 38.142 38.487 0.021 0.000 1.013 266 N HN 0.605 nan 8.380 nan 0.000 0.426 267 K N 0.247 120.625 120.400 -0.037 0.000 2.057 267 K HA 0.028 4.337 4.320 -0.018 0.000 0.206 267 K C 1.920 178.451 176.600 -0.115 0.000 1.050 267 K CA 0.548 56.773 56.287 -0.103 0.000 0.935 267 K CB 0.034 32.421 32.500 -0.188 0.000 0.715 267 K HN 0.096 nan 8.250 nan 0.000 0.439 268 I N 1.327 121.831 120.570 -0.111 0.000 2.208 268 I HA -0.250 3.909 4.170 -0.018 0.000 0.245 268 I C 2.060 178.219 176.117 0.071 0.000 1.097 268 I CA 1.670 62.964 61.300 -0.009 0.000 1.363 268 I CB -0.671 37.412 38.000 0.138 0.000 1.051 268 I HN 0.195 nan 8.210 nan 0.000 0.413 269 L N -0.108 121.147 121.223 0.053 0.000 2.509 269 L HA 0.156 4.485 4.340 -0.018 0.000 0.222 269 L C 1.480 178.363 176.870 0.022 0.000 1.123 269 L CA 0.620 55.489 54.840 0.047 0.000 0.856 269 L CB -0.324 41.750 42.059 0.026 0.000 0.985 269 L HN 0.469 nan 8.230 nan 0.000 0.456 270 G N 0.745 109.548 108.800 0.005 0.000 2.147 270 G HA2 -0.266 3.683 3.960 -0.018 0.000 0.244 270 G HA3 -0.266 3.683 3.960 -0.018 0.000 0.244 270 G C 0.173 175.069 174.900 -0.007 0.000 1.005 270 G CA -0.072 45.026 45.100 -0.004 0.000 0.713 270 G HN 0.334 nan 8.290 nan 0.000 0.515 271 K N 0.312 120.706 120.400 -0.009 0.000 2.154 271 K HA 0.501 4.810 4.320 -0.018 0.000 0.264 271 K C 1.195 177.790 176.600 -0.009 0.000 1.008 271 K CA -0.112 56.169 56.287 -0.010 0.000 0.937 271 K CB 0.916 33.407 32.500 -0.015 0.000 1.002 271 K HN 0.304 nan 8.250 nan 0.000 0.469 272 G N 1.189 109.984 108.800 -0.008 0.000 2.353 272 G HA2 0.159 4.108 3.960 -0.018 0.000 0.239 272 G HA3 0.159 4.108 3.960 -0.018 0.000 0.239 272 G C 0.074 174.973 174.900 -0.002 0.000 1.295 272 G CA -0.474 44.623 45.100 -0.006 0.000 0.884 272 G HN 0.263 nan 8.290 nan 0.000 0.537 273 V N 0.000 119.913 119.914 -0.002 0.000 2.409 273 V HA 0.000 4.109 4.120 -0.018 0.000 0.244 273 V CA 0.000 62.303 62.300 0.005 0.000 1.235 273 V CB 0.000 31.825 31.823 0.003 0.000 1.184 273 V HN 0.000 nan 8.190 nan 0.000 0.556