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 2fum_1_D DATA FIRST_RESID 3 DATA SEQUENCE TPSHLSDRYE LGEILGFGGM SEVHLARDLR LHRDVAVKVL RADLARDPSF DATA SEQUENCE YLRFRREAQN AAALNHPAIV AVYDTGEAET PAGPLPYIVM EYVDGVTLRD DATA SEQUENCE IVHTEGPMTP KRAIEVIADA CQALNFSHQN GIIHRDVKPA NIMISATNAV DATA SEQUENCE KVMDFGIXXX XXXXXXXXXX XXXXIGTAQY LSPEQARGDS VDARSDVYSL DATA SEQUENCE GCVLYEVLTG EPPFTGDSPV SVAYQHVRED PIPPSARHEG LSADLDAVVL DATA SEQUENCE KALAKNPENR YQTAAEMRAD LVRVH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.697 174.700 -0.004 0.000 1.109 3 T CA 0.000 62.102 62.100 0.003 0.000 1.349 3 T CB 0.000 68.882 68.868 0.022 0.000 0.612 4 P HA 0.773 nan 4.420 nan 0.000 0.283 4 P C 0.163 177.436 177.300 -0.044 0.000 1.278 4 P CA -0.712 62.366 63.100 -0.036 0.000 0.834 4 P CB 1.282 32.947 31.700 -0.059 0.000 1.150 5 S N -1.712 113.973 115.700 -0.024 0.000 2.783 5 S HA 0.094 4.564 4.470 -0.000 0.000 0.205 5 S C 0.022 174.578 174.600 -0.073 0.000 0.910 5 S CA 0.221 58.416 58.200 -0.008 0.000 0.861 5 S CB -0.221 63.022 63.200 0.072 0.000 0.830 5 S HN 0.540 nan 8.310 nan 0.000 0.630 6 H N 1.086 120.132 119.070 -0.040 0.000 2.727 6 H HA 0.438 4.994 4.556 -0.000 0.000 0.330 6 H C -1.287 174.008 175.328 -0.054 0.000 0.986 6 H CA -0.347 55.677 56.048 -0.040 0.000 1.251 6 H CB 0.883 30.629 29.762 -0.027 0.000 1.493 6 H HN 0.168 nan 8.280 nan 0.000 0.515 7 L N 2.546 123.759 121.223 -0.016 0.000 2.276 7 L HA 0.143 4.483 4.340 -0.000 0.000 0.286 7 L C 1.050 177.920 176.870 -0.000 0.000 1.061 7 L CA -0.496 54.284 54.840 -0.100 0.000 0.807 7 L CB 1.183 43.006 42.059 -0.393 0.000 1.177 7 L HN 0.682 nan 8.230 nan 0.000 0.429 8 S N 1.939 117.664 115.700 0.041 0.000 3.462 8 S HA -0.241 4.229 4.470 -0.000 0.000 0.370 8 S C 0.962 175.597 174.600 0.059 0.000 1.028 8 S CA 1.012 59.269 58.200 0.095 0.000 1.119 8 S CB -1.042 62.274 63.200 0.193 0.000 0.906 8 S HN 1.015 nan 8.310 nan 0.000 0.471 9 D N -1.387 119.046 120.400 0.056 0.000 2.853 9 D HA -0.281 4.359 4.640 -0.000 0.000 0.198 9 D C 1.121 177.444 176.300 0.040 0.000 1.076 9 D CA 2.126 56.147 54.000 0.035 0.000 1.019 9 D CB -0.532 40.258 40.800 -0.016 0.000 1.115 9 D HN 0.855 nan 8.370 nan 0.000 0.409 10 R N -0.644 119.850 120.500 -0.010 0.000 2.087 10 R HA 0.010 4.350 4.340 -0.000 0.000 0.213 10 R C 0.592 176.777 176.300 -0.192 0.000 1.137 10 R CA 0.323 56.316 56.100 -0.178 0.000 1.022 10 R CB -0.044 30.009 30.300 -0.411 0.000 0.920 10 R HN 0.064 nan 8.270 nan 0.000 0.451 11 Y N 2.587 122.869 120.300 -0.030 0.000 2.504 11 Y HA 0.209 4.759 4.550 -0.000 0.000 0.351 11 Y C -0.387 175.410 175.900 -0.171 0.000 0.988 11 Y CA -0.565 57.482 58.100 -0.088 0.000 1.239 11 Y CB 0.724 39.091 38.460 -0.154 0.000 1.128 11 Y HN 0.190 nan 8.280 nan 0.000 0.525 12 E N 4.586 124.743 120.200 -0.073 0.000 2.217 12 E HA 0.109 4.459 4.350 -0.000 0.000 0.279 12 E C -0.614 175.837 176.600 -0.249 0.000 1.068 12 E CA -0.412 55.756 56.400 -0.387 0.000 0.882 12 E CB 0.512 30.117 29.700 -0.160 0.000 1.039 12 E HN 0.668 nan 8.360 nan 0.000 0.418 13 L N 5.574 126.609 121.223 -0.313 0.000 2.565 13 L HA 0.069 4.409 4.340 -0.000 0.000 0.275 13 L C 1.026 177.866 176.870 -0.049 0.000 1.137 13 L CA 0.070 54.815 54.840 -0.159 0.000 0.915 13 L CB 0.166 42.109 42.059 -0.192 0.000 1.232 13 L HN 0.774 nan 8.230 nan 0.000 0.473 14 G N 4.693 113.505 108.800 0.021 0.000 2.935 14 G HA2 0.139 4.099 3.960 -0.000 0.000 0.157 14 G HA3 0.139 4.099 3.960 -0.000 0.000 0.157 14 G C -0.170 174.795 174.900 0.110 0.000 1.712 14 G CA -0.227 44.894 45.100 0.034 0.000 1.071 14 G HN 0.714 nan 8.290 nan 0.000 0.539 15 E N -0.657 119.558 120.200 0.026 0.000 2.299 15 E HA 0.513 4.863 4.350 -0.000 0.000 0.260 15 E C -0.449 175.988 176.600 -0.272 0.000 0.944 15 E CA -0.997 55.361 56.400 -0.071 0.000 0.815 15 E CB 1.847 31.512 29.700 -0.057 0.000 1.252 15 E HN 0.266 nan 8.360 nan 0.000 0.418 16 I N 1.597 121.930 120.570 -0.396 0.000 2.496 16 I HA 0.075 4.245 4.170 -0.000 0.000 0.285 16 I C 0.450 176.448 176.117 -0.198 0.000 1.080 16 I CA -0.178 60.822 61.300 -0.500 0.000 1.404 16 I CB 0.170 37.935 38.000 -0.391 0.000 1.403 16 I HN 0.716 nan 8.210 nan 0.000 0.539 17 L N 4.461 125.608 121.223 -0.128 0.000 2.347 17 L HA 0.398 4.738 4.340 -0.000 0.000 0.196 17 L C 1.112 177.976 176.870 -0.009 0.000 1.072 17 L CA 0.631 55.458 54.840 -0.022 0.000 0.817 17 L CB 0.130 42.216 42.059 0.046 0.000 1.029 17 L HN 0.843 nan 8.230 nan 0.000 0.478 18 G N -2.465 106.334 108.800 -0.002 0.000 2.706 18 G HA2 0.508 4.468 3.960 -0.000 0.000 0.297 18 G HA3 0.508 4.468 3.960 -0.000 0.000 0.297 18 G C -0.732 174.182 174.900 0.023 0.000 1.403 18 G CA -0.077 45.030 45.100 0.012 0.000 0.954 18 G HN -0.009 nan 8.290 nan 0.000 0.500 19 F N -0.728 119.236 119.950 0.023 0.000 2.075 19 F HA 0.784 5.311 4.527 -0.000 0.000 0.252 19 F C 1.465 177.295 175.800 0.050 0.000 1.007 19 F CA -0.291 57.731 58.000 0.037 0.000 1.170 19 F CB 0.212 39.229 39.000 0.028 0.000 1.844 19 F HN 1.796 nan 8.300 nan 0.000 0.548 20 G N -1.447 107.386 108.800 0.055 0.000 2.423 20 G HA2 0.493 4.453 3.960 -0.000 0.000 0.234 20 G HA3 0.493 4.453 3.960 -0.000 0.000 0.234 20 G C 0.986 175.931 174.900 0.075 0.000 2.480 20 G CA 0.796 45.932 45.100 0.059 0.000 0.953 20 G HN 2.813 nan 8.290 nan 0.000 0.575 21 G N 0.662 109.505 108.800 0.071 0.000 3.246 21 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.227 21 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.227 21 G C 1.465 176.426 174.900 0.101 0.000 1.291 21 G CA 2.497 47.648 45.100 0.086 0.000 0.900 21 G HN 1.948 nan 8.290 nan 0.000 0.538 22 M N -2.371 117.304 119.600 0.124 0.000 2.069 22 M HA 0.516 4.996 4.480 -0.000 0.000 0.208 22 M C 0.741 177.130 176.300 0.148 0.000 1.459 22 M CA 0.634 56.015 55.300 0.135 0.000 0.992 22 M CB 0.415 33.144 32.600 0.214 0.000 1.566 22 M HN 0.111 nan 8.290 nan 0.000 0.571 23 S N 3.120 118.934 115.700 0.190 0.000 2.528 23 S HA 0.275 4.745 4.470 -0.000 0.000 0.277 23 S C -0.397 174.300 174.600 0.161 0.000 1.297 23 S CA -0.613 57.722 58.200 0.224 0.000 1.052 23 S CB 0.217 63.546 63.200 0.216 0.000 0.917 23 S HN 0.448 nan 8.310 nan 0.000 0.492 24 E N 1.016 121.324 120.200 0.180 0.000 2.187 24 E HA 0.551 4.901 4.350 -0.000 0.000 0.268 24 E C -1.346 175.409 176.600 0.260 0.000 0.896 24 E CA -1.006 55.504 56.400 0.183 0.000 0.766 24 E CB 1.092 30.911 29.700 0.198 0.000 1.142 24 E HN 0.247 nan 8.360 nan 0.000 0.408 25 V N 4.113 124.138 119.914 0.184 0.000 2.407 25 V HA 0.241 4.361 4.120 -0.000 0.000 0.278 25 V C -0.166 176.018 176.094 0.152 0.000 1.037 25 V CA -0.486 61.921 62.300 0.177 0.000 0.900 25 V CB 0.643 32.524 31.823 0.097 0.000 0.983 25 V HN 0.711 nan 8.190 nan 0.000 0.459 26 H N 3.928 123.022 119.070 0.040 0.000 2.569 26 H HA 0.410 4.966 4.556 -0.000 0.000 0.357 26 H C -0.511 174.820 175.328 0.006 0.000 1.153 26 H CA -0.967 55.090 56.048 0.016 0.000 1.193 26 H CB 2.598 32.358 29.762 -0.003 0.000 1.602 26 H HN 0.446 nan 8.280 nan 0.000 0.523 27 L N 1.829 123.085 121.223 0.056 0.000 2.467 27 L HA 0.484 4.824 4.340 -0.000 0.000 0.270 27 L C -0.494 176.367 176.870 -0.016 0.000 1.205 27 L CA 0.279 55.080 54.840 -0.066 0.000 0.828 27 L CB 0.310 42.258 42.059 -0.185 0.000 1.101 27 L HN 0.870 nan 8.230 nan 0.000 0.479 28 A N 4.505 127.291 122.820 -0.057 0.000 2.597 28 A HA 0.617 4.937 4.320 -0.000 0.000 0.292 28 A C -1.286 176.304 177.584 0.010 0.000 1.057 28 A CA -0.800 51.234 52.037 -0.005 0.000 0.674 28 A CB 1.130 20.152 19.000 0.037 0.000 1.278 28 A HN 0.718 nan 8.150 nan 0.000 0.416 29 R N 1.256 121.773 120.500 0.027 0.000 2.265 29 R HA 0.428 4.768 4.340 -0.000 0.000 0.328 29 R C -1.012 175.334 176.300 0.077 0.000 0.969 29 R CA -0.300 55.831 56.100 0.052 0.000 0.832 29 R CB 0.950 31.277 30.300 0.045 0.000 1.139 29 R HN 0.676 nan 8.270 nan 0.000 0.457 30 D N 5.178 125.642 120.400 0.106 0.000 2.398 30 D HA -0.030 4.609 4.640 -0.000 0.000 0.250 30 D C 0.360 176.588 176.300 -0.120 0.000 1.287 30 D CA -0.089 53.928 54.000 0.028 0.000 0.992 30 D CB 0.706 41.578 40.800 0.119 0.000 1.071 30 D HN 0.446 nan 8.370 nan 0.000 0.514 31 L N 4.295 125.421 121.223 -0.162 0.000 2.622 31 L HA 0.070 4.410 4.340 -0.000 0.000 0.233 31 L C 2.132 178.741 176.870 -0.434 0.000 1.156 31 L CA 0.753 55.477 54.840 -0.193 0.000 0.866 31 L CB -0.585 41.454 42.059 -0.033 0.000 0.980 31 L HN 0.411 nan 8.230 nan 0.000 0.448 32 R N -1.608 118.662 120.500 -0.383 0.000 2.090 32 R HA 0.018 4.358 4.340 -0.000 0.000 0.219 32 R C 1.484 177.562 176.300 -0.370 0.000 1.100 32 R CA 0.671 56.557 56.100 -0.356 0.000 0.991 32 R CB 0.111 30.259 30.300 -0.254 0.000 0.893 32 R HN 0.224 nan 8.270 nan 0.000 0.443 33 L N 0.405 121.466 121.223 -0.269 0.000 2.592 33 L HA 0.115 4.455 4.340 -0.000 0.000 0.227 33 L C -0.417 176.417 176.870 -0.059 0.000 1.127 33 L CA 0.630 55.389 54.840 -0.135 0.000 0.884 33 L CB -0.723 41.301 42.059 -0.059 0.000 1.065 33 L HN 0.242 nan 8.230 nan 0.000 0.457 34 H N -0.054 119.016 119.070 -0.001 0.000 2.387 34 H HA -0.179 4.377 4.556 -0.000 0.000 0.315 34 H C 0.221 175.566 175.328 0.027 0.000 0.955 34 H CA 0.715 56.770 56.048 0.011 0.000 1.046 34 H CB -0.947 28.819 29.762 0.006 0.000 1.615 34 H HN 0.419 nan 8.280 nan 0.000 0.346 35 R N -0.851 119.723 120.500 0.123 0.000 2.747 35 R HA 0.578 4.918 4.340 -0.000 0.000 0.272 35 R C -1.753 174.622 176.300 0.124 0.000 1.032 35 R CA -1.137 55.037 56.100 0.123 0.000 0.896 35 R CB 1.048 31.418 30.300 0.117 0.000 1.253 35 R HN -0.045 nan 8.270 nan 0.000 0.461 36 D N 0.431 120.907 120.400 0.127 0.000 2.177 36 D HA 0.538 5.178 4.640 -0.000 0.000 0.247 36 D C -0.521 175.884 176.300 0.175 0.000 1.063 36 D CA -0.350 53.700 54.000 0.083 0.000 0.867 36 D CB 1.891 42.671 40.800 -0.034 0.000 1.168 36 D HN 0.574 nan 8.370 nan 0.000 0.445 37 V N -1.775 118.223 119.914 0.139 0.000 3.114 37 V HA 0.910 5.030 4.120 -0.000 0.000 0.308 37 V C -0.854 175.322 176.094 0.137 0.000 1.168 37 V CA -1.319 61.105 62.300 0.207 0.000 1.015 37 V CB 1.629 33.608 31.823 0.261 0.000 1.050 37 V HN 0.556 nan 8.190 nan 0.000 0.433 38 A N 1.955 124.864 122.820 0.148 0.000 2.290 38 A HA 0.842 5.162 4.320 -0.000 0.000 0.310 38 A C -0.445 177.177 177.584 0.063 0.000 1.202 38 A CA -0.575 51.537 52.037 0.126 0.000 0.837 38 A CB 1.009 20.100 19.000 0.152 0.000 1.139 38 A HN 1.490 nan 8.150 nan 0.000 0.509 39 V N 3.029 122.991 119.914 0.080 0.000 2.487 39 V HA 0.375 4.495 4.120 -0.000 0.000 0.298 39 V C 0.080 176.248 176.094 0.123 0.000 1.028 39 V CA -0.720 61.619 62.300 0.064 0.000 0.860 39 V CB 1.613 33.431 31.823 -0.009 0.000 0.991 39 V HN 0.900 nan 8.190 nan 0.000 0.427 40 K N 3.568 124.050 120.400 0.137 0.000 2.263 40 K HA 0.709 5.029 4.320 -0.000 0.000 0.272 40 K C -1.195 175.605 176.600 0.333 0.000 1.033 40 K CA -0.341 56.058 56.287 0.186 0.000 0.884 40 K CB 1.516 34.066 32.500 0.082 0.000 1.107 40 K HN 0.569 nan 8.250 nan 0.000 0.460 41 V N 4.452 124.543 119.914 0.295 0.000 2.628 41 V HA 0.305 4.425 4.120 -0.000 0.000 0.306 41 V C -0.132 176.066 176.094 0.175 0.000 1.045 41 V CA -1.227 61.216 62.300 0.238 0.000 0.905 41 V CB 1.483 33.343 31.823 0.061 0.000 0.997 41 V HN 0.635 nan 8.190 nan 0.000 0.436 42 L N 3.720 124.885 121.223 -0.097 0.000 2.476 42 L HA 0.407 4.747 4.340 -0.000 0.000 0.264 42 L C 1.895 178.730 176.870 -0.059 0.000 1.224 42 L CA 1.100 55.829 54.840 -0.185 0.000 0.821 42 L CB 0.565 42.317 42.059 -0.511 0.000 1.101 42 L HN 0.861 nan 8.230 nan 0.000 0.488 43 R N 3.087 123.563 120.500 -0.040 0.000 2.241 43 R HA 0.240 4.580 4.340 -0.000 0.000 0.224 43 R C 1.509 177.776 176.300 -0.054 0.000 1.101 43 R CA 2.212 58.293 56.100 -0.032 0.000 0.995 43 R CB -1.656 28.619 30.300 -0.043 0.000 0.870 43 R HN 1.575 nan 8.270 nan 0.000 0.463 44 A N -0.308 122.465 122.820 -0.079 0.000 2.705 44 A HA -0.319 4.001 4.320 -0.000 0.000 0.225 44 A C 1.678 179.216 177.584 -0.077 0.000 0.668 44 A CA 1.582 53.577 52.037 -0.071 0.000 1.354 44 A CB -2.050 16.922 19.000 -0.047 0.000 1.286 44 A HN 0.734 nan 8.150 nan 0.000 0.688 45 D N 0.907 121.253 120.400 -0.090 0.000 2.123 45 D HA -0.036 4.604 4.640 -0.000 0.000 0.200 45 D C 1.768 177.975 176.300 -0.154 0.000 0.976 45 D CA 1.568 55.504 54.000 -0.107 0.000 0.831 45 D CB -0.567 40.167 40.800 -0.111 0.000 0.974 45 D HN 0.675 nan 8.370 nan 0.000 0.469 46 L N 0.481 121.580 121.223 -0.207 0.000 2.552 46 L HA 0.113 4.453 4.340 -0.000 0.000 0.227 46 L C 2.634 179.437 176.870 -0.111 0.000 1.146 46 L CA 0.349 55.010 54.840 -0.299 0.000 0.858 46 L CB -0.318 41.509 42.059 -0.386 0.000 0.969 46 L HN 0.018 nan 8.230 nan 0.000 0.451 47 A N 0.931 123.700 122.820 -0.086 0.000 1.872 47 A HA -0.101 4.219 4.320 -0.000 0.000 0.214 47 A C 2.366 179.939 177.584 -0.017 0.000 1.187 47 A CA 0.914 52.925 52.037 -0.043 0.000 0.614 47 A CB -0.232 18.723 19.000 -0.075 0.000 0.826 47 A HN 0.350 nan 8.150 nan 0.000 0.442 48 R N -0.194 120.283 120.500 -0.039 0.000 2.276 48 R HA 0.027 4.367 4.340 -0.000 0.000 0.203 48 R C -0.503 175.796 176.300 -0.002 0.000 1.017 48 R CA 0.435 56.515 56.100 -0.034 0.000 1.010 48 R CB -0.328 29.949 30.300 -0.039 0.000 0.900 48 R HN 0.375 nan 8.270 nan 0.000 0.469 49 D N 1.670 122.080 120.400 0.017 0.000 2.317 49 D HA 0.069 4.709 4.640 -0.000 0.000 0.252 49 D C -1.348 175.059 176.300 0.179 0.000 1.174 49 D CA -2.194 51.858 54.000 0.086 0.000 0.866 49 D CB 1.532 42.379 40.800 0.080 0.000 1.127 49 D HN -0.108 nan 8.370 nan 0.000 0.467 50 P HA -0.157 nan 4.420 nan 0.000 0.216 50 P C 1.239 178.683 177.300 0.239 0.000 1.153 50 P CA 0.884 64.095 63.100 0.184 0.000 0.844 50 P CB 0.035 31.799 31.700 0.106 0.000 0.787 51 S N 0.586 116.407 115.700 0.202 0.000 2.389 51 S HA -0.252 4.218 4.470 -0.000 0.000 0.229 51 S C 1.892 176.557 174.600 0.109 0.000 1.048 51 S CA 1.580 59.855 58.200 0.125 0.000 1.117 51 S CB -2.081 61.171 63.200 0.086 0.000 1.020 51 S HN -0.010 nan 8.310 nan 0.000 0.430 52 F N 0.910 120.904 119.950 0.073 0.000 2.216 52 F HA 0.053 4.580 4.527 -0.000 0.000 0.300 52 F C 2.468 178.314 175.800 0.078 0.000 1.085 52 F CA 0.743 58.784 58.000 0.067 0.000 1.326 52 F CB -0.990 38.044 39.000 0.056 0.000 1.027 52 F HN 0.234 nan 8.300 nan 0.000 0.497 53 Y N 0.777 121.202 120.300 0.209 0.000 2.114 53 Y HA -0.197 4.353 4.550 -0.000 0.000 0.284 53 Y C 2.064 178.062 175.900 0.163 0.000 1.143 53 Y CA 1.618 59.801 58.100 0.139 0.000 1.135 53 Y CB -0.538 37.960 38.460 0.063 0.000 0.980 53 Y HN -0.029 nan 8.280 nan 0.000 0.499 54 L N -0.031 121.229 121.223 0.061 0.000 2.131 54 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 54 L C 2.960 179.763 176.870 -0.110 0.000 1.092 54 L CA 1.364 56.203 54.840 -0.002 0.000 0.759 54 L CB -1.138 40.991 42.059 0.116 0.000 0.903 54 L HN 0.248 nan 8.230 nan 0.000 0.435 55 R N 0.196 120.656 120.500 -0.066 0.000 2.091 55 R HA -0.234 4.106 4.340 -0.000 0.000 0.238 55 R C 1.946 178.198 176.300 -0.081 0.000 1.136 55 R CA 2.028 58.092 56.100 -0.059 0.000 0.959 55 R CB -1.808 28.471 30.300 -0.035 0.000 0.856 55 R HN 0.351 nan 8.270 nan 0.000 0.437 56 F N 1.112 120.894 119.950 -0.280 0.000 2.060 56 F HA -0.091 4.436 4.527 -0.000 0.000 0.295 56 F C 3.183 178.760 175.800 -0.371 0.000 1.120 56 F CA 2.859 60.677 58.000 -0.303 0.000 1.205 56 F CB -0.525 38.260 39.000 -0.359 0.000 0.986 56 F HN 0.400 nan 8.300 nan 0.000 0.470 57 R N 0.765 121.026 120.500 -0.398 0.000 2.136 57 R HA -0.236 4.104 4.340 -0.000 0.000 0.242 57 R C 2.316 178.521 176.300 -0.158 0.000 1.131 57 R CA 2.145 58.083 56.100 -0.271 0.000 0.937 57 R CB -1.843 28.324 30.300 -0.222 0.000 0.863 57 R HN 0.340 nan 8.270 nan 0.000 0.435 58 R N 0.412 120.828 120.500 -0.140 0.000 2.066 58 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 58 R C 2.296 178.526 176.300 -0.117 0.000 1.131 58 R CA 1.924 57.968 56.100 -0.094 0.000 0.955 58 R CB -0.703 29.558 30.300 -0.065 0.000 0.851 58 R HN 0.771 nan 8.270 nan 0.000 0.432 59 E N 0.110 120.217 120.200 -0.155 0.000 2.114 59 E HA -0.237 4.113 4.350 -0.000 0.000 0.199 59 E C 1.665 178.164 176.600 -0.168 0.000 1.008 59 E CA 1.736 58.042 56.400 -0.155 0.000 0.810 59 E CB -0.075 29.497 29.700 -0.213 0.000 0.739 59 E HN 0.386 nan 8.360 nan 0.000 0.456 60 A N 0.938 123.617 122.820 -0.236 0.000 1.883 60 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 60 A C 2.115 179.627 177.584 -0.120 0.000 1.186 60 A CA 1.934 53.852 52.037 -0.198 0.000 0.624 60 A CB -0.692 18.178 19.000 -0.218 0.000 0.822 60 A HN 0.392 nan 8.150 nan 0.000 0.444 61 Q N -0.410 119.332 119.800 -0.097 0.000 2.135 61 Q HA -0.203 4.136 4.340 -0.000 0.000 0.204 61 Q C 2.050 178.012 176.000 -0.063 0.000 0.981 61 Q CA 1.501 57.267 55.803 -0.062 0.000 0.856 61 Q CB -0.267 28.443 28.738 -0.046 0.000 0.902 61 Q HN 0.901 nan 8.270 nan 0.000 0.425 62 N N 0.406 119.063 118.700 -0.072 0.000 2.251 62 N HA -0.066 4.674 4.740 -0.000 0.000 0.181 62 N C 1.648 177.093 175.510 -0.108 0.000 1.019 62 N CA 1.301 54.309 53.050 -0.071 0.000 0.862 62 N CB -0.201 38.258 38.487 -0.048 0.000 0.992 62 N HN 0.132 nan 8.380 nan 0.000 0.429 63 A N 0.853 123.601 122.820 -0.121 0.000 2.070 63 A HA 0.190 4.510 4.320 -0.000 0.000 0.220 63 A C 2.429 179.933 177.584 -0.132 0.000 1.159 63 A CA 1.575 53.504 52.037 -0.180 0.000 0.656 63 A CB -0.831 18.085 19.000 -0.140 0.000 0.800 63 A HN 0.542 nan 8.150 nan 0.000 0.453 64 A N 0.164 122.933 122.820 -0.086 0.000 1.877 64 A HA 0.176 4.496 4.320 -0.000 0.000 0.216 64 A C 2.265 179.831 177.584 -0.030 0.000 1.186 64 A CA 1.687 53.699 52.037 -0.043 0.000 0.620 64 A CB -0.999 17.983 19.000 -0.030 0.000 0.822 64 A HN 1.175 nan 8.150 nan 0.000 0.443 65 A N -1.038 121.754 122.820 -0.048 0.000 2.247 65 A HA 0.399 4.719 4.320 -0.000 0.000 0.205 65 A C 0.471 178.030 177.584 -0.041 0.000 1.261 65 A CA 0.326 52.339 52.037 -0.042 0.000 0.853 65 A CB -0.680 18.285 19.000 -0.059 0.000 0.793 65 A HN 0.399 nan 8.150 nan 0.000 0.487 66 L N 0.512 121.718 121.223 -0.028 0.000 2.372 66 L HA 0.315 4.654 4.340 -0.000 0.000 0.273 66 L C -0.143 176.811 176.870 0.140 0.000 0.989 66 L CA -0.305 54.579 54.840 0.074 0.000 0.841 66 L CB 1.540 43.530 42.059 -0.115 0.000 1.225 66 L HN 0.427 nan 8.230 nan 0.000 0.414 67 N N 3.360 122.231 118.700 0.284 0.000 2.776 67 N HA 0.241 4.980 4.740 -0.000 0.000 0.245 67 N C -1.317 174.143 175.510 -0.084 0.000 1.121 67 N CA -0.379 52.736 53.050 0.110 0.000 0.852 67 N CB 0.688 39.240 38.487 0.109 0.000 1.142 67 N HN 0.606 nan 8.380 nan 0.000 0.514 68 H N 3.015 121.907 119.070 -0.296 0.000 2.954 68 H HA 0.272 4.828 4.556 -0.000 0.000 0.361 68 H C -2.329 172.838 175.328 -0.270 0.000 1.122 68 H CA -1.384 54.349 56.048 -0.526 0.000 1.217 68 H CB 2.792 32.034 29.762 -0.866 0.000 1.776 68 H HN 0.377 nan 8.280 nan 0.000 0.533 69 P HA 0.035 nan 4.420 nan 0.000 0.237 69 P C 0.583 177.895 177.300 0.021 0.000 1.178 69 P CA 0.703 63.723 63.100 -0.134 0.000 0.766 69 P CB 0.287 31.856 31.700 -0.217 0.000 0.876 70 A N -0.711 122.265 122.820 0.261 0.000 2.303 70 A HA 0.284 4.604 4.320 -0.000 0.000 0.217 70 A C 0.996 178.615 177.584 0.059 0.000 1.205 70 A CA -0.035 52.089 52.037 0.145 0.000 0.875 70 A CB -0.172 18.920 19.000 0.154 0.000 0.910 70 A HN 0.116 nan 8.150 nan 0.000 0.501 71 I N 0.998 121.605 120.570 0.061 0.000 2.362 71 I HA 0.223 4.393 4.170 -0.000 0.000 0.289 71 I C -0.457 175.656 176.117 -0.006 0.000 0.994 71 I CA -0.920 60.386 61.300 0.009 0.000 1.158 71 I CB 2.054 40.014 38.000 -0.066 0.000 1.315 71 I HN -0.186 nan 8.210 nan 0.000 0.451 72 V N 6.150 126.063 119.914 -0.003 0.000 2.584 72 V HA 0.048 4.168 4.120 -0.000 0.000 0.303 72 V C 0.853 176.906 176.094 -0.068 0.000 1.035 72 V CA 0.185 62.464 62.300 -0.036 0.000 1.172 72 V CB 0.480 32.286 31.823 -0.028 0.000 0.896 72 V HN 0.846 nan 8.190 nan 0.000 0.486 73 A N 5.676 128.444 122.820 -0.086 0.000 2.281 73 A HA 0.859 5.179 4.320 -0.000 0.000 0.329 73 A C -0.365 177.093 177.584 -0.210 0.000 1.122 73 A CA -0.562 51.427 52.037 -0.081 0.000 0.850 73 A CB 1.487 20.507 19.000 0.034 0.000 1.207 73 A HN 1.085 nan 8.150 nan 0.000 0.495 74 V N -1.026 118.820 119.914 -0.114 0.000 2.459 74 V HA 0.469 4.589 4.120 -0.000 0.000 0.295 74 V C -0.058 176.092 176.094 0.093 0.000 1.029 74 V CA -0.520 61.700 62.300 -0.133 0.000 0.874 74 V CB 0.630 32.409 31.823 -0.074 0.000 0.985 74 V HN 0.825 nan 8.190 nan 0.000 0.438 75 Y N 0.954 121.271 120.300 0.028 0.000 2.396 75 Y HA 0.413 4.963 4.550 -0.000 0.000 0.292 75 Y C 0.922 176.858 175.900 0.060 0.000 1.128 75 Y CA 0.318 58.451 58.100 0.055 0.000 1.194 75 Y CB 0.288 38.804 38.460 0.093 0.000 1.124 75 Y HN 0.823 nan 8.280 nan 0.000 0.543 76 D N -2.316 118.204 120.400 0.199 0.000 2.671 76 D HA 0.396 5.035 4.640 -0.000 0.000 0.273 76 D C -1.321 174.974 176.300 -0.008 0.000 1.264 76 D CA -0.161 53.919 54.000 0.132 0.000 0.788 76 D CB 2.219 43.175 40.800 0.260 0.000 1.324 76 D HN -0.085 nan 8.370 nan 0.000 0.424 77 T N -0.676 113.830 114.554 -0.079 0.000 2.885 77 T HA 0.746 5.096 4.350 -0.000 0.000 0.322 77 T C -0.681 173.787 174.700 -0.387 0.000 1.387 77 T CA 0.343 62.253 62.100 -0.317 0.000 1.041 77 T CB 1.152 69.906 68.868 -0.189 0.000 1.287 77 T HN 0.678 nan 8.240 nan 0.000 0.491 78 G N 1.537 109.845 108.800 -0.821 0.000 2.364 78 G HA2 0.524 4.484 3.960 -0.000 0.000 0.286 78 G HA3 0.524 4.484 3.960 -0.000 0.000 0.286 78 G C -1.990 172.756 174.900 -0.257 0.000 1.241 78 G CA -0.605 44.265 45.100 -0.384 0.000 0.887 78 G HN 0.653 nan 8.290 nan 0.000 0.484 79 E N 0.193 120.475 120.200 0.136 0.000 2.373 79 E HA 0.516 4.866 4.350 -0.000 0.000 0.251 79 E C -0.419 176.332 176.600 0.253 0.000 0.923 79 E CA -0.676 55.844 56.400 0.200 0.000 0.798 79 E CB 1.828 31.570 29.700 0.070 0.000 1.303 79 E HN 0.746 nan 8.360 nan 0.000 0.412 80 A N 2.978 125.975 122.820 0.295 0.000 2.410 80 A HA 0.385 4.705 4.320 -0.000 0.000 0.292 80 A C 0.560 178.193 177.584 0.082 0.000 1.232 80 A CA -0.128 52.001 52.037 0.153 0.000 0.893 80 A CB -0.146 18.899 19.000 0.075 0.000 1.131 80 A HN 0.688 nan 8.150 nan 0.000 0.530 81 E N 2.863 123.099 120.200 0.060 0.000 1.795 81 E HA 0.402 4.752 4.350 -0.000 0.000 0.261 81 E C 0.666 177.277 176.600 0.018 0.000 1.238 81 E CA 0.076 56.493 56.400 0.028 0.000 1.001 81 E CB -1.042 28.671 29.700 0.021 0.000 1.065 81 E HN 0.964 nan 8.360 nan 0.000 0.418 82 T N 0.067 114.628 114.554 0.011 0.000 2.726 82 T HA 0.337 4.687 4.350 -0.000 0.000 0.294 82 T C -1.020 173.679 174.700 -0.001 0.000 1.013 82 T CA -0.594 61.508 62.100 0.004 0.000 0.996 82 T CB 1.141 70.008 68.868 -0.002 0.000 1.016 82 T HN 0.228 nan 8.240 nan 0.000 0.529 83 P HA -0.062 nan 4.420 nan 0.000 0.219 83 P C 1.525 178.819 177.300 -0.009 0.000 1.146 83 P CA 1.220 64.317 63.100 -0.005 0.000 0.808 83 P CB -0.413 31.285 31.700 -0.003 0.000 0.779 84 A N -0.587 122.226 122.820 -0.011 0.000 1.969 84 A HA 0.312 4.632 4.320 -0.000 0.000 0.218 84 A C 1.383 178.954 177.584 -0.021 0.000 1.169 84 A CA 1.731 53.758 52.037 -0.016 0.000 0.635 84 A CB -0.935 18.053 19.000 -0.019 0.000 0.810 84 A HN 0.432 nan 8.150 nan 0.000 0.445 85 G N -2.141 106.647 108.800 -0.020 0.000 2.347 85 G HA2 0.314 4.274 3.960 -0.000 0.000 0.224 85 G HA3 0.314 4.274 3.960 -0.000 0.000 0.224 85 G C -3.397 171.487 174.900 -0.027 0.000 1.318 85 G CA -0.173 44.911 45.100 -0.026 0.000 1.016 85 G HN 0.127 nan 8.290 nan 0.000 0.469 86 P HA 0.592 nan 4.420 nan 0.000 0.292 86 P C -1.122 176.156 177.300 -0.036 0.000 1.287 86 P CA -0.380 62.694 63.100 -0.044 0.000 0.800 86 P CB 1.796 33.440 31.700 -0.094 0.000 0.945 87 L N 6.332 127.559 121.223 0.006 0.000 2.342 87 L HA 0.566 4.906 4.340 -0.000 0.000 0.276 87 L C -2.631 174.296 176.870 0.095 0.000 0.997 87 L CA -2.750 52.100 54.840 0.016 0.000 0.838 87 L CB 1.562 43.631 42.059 0.017 0.000 1.224 87 L HN 0.221 nan 8.230 nan 0.000 0.416 88 P HA 0.440 nan 4.420 nan 0.000 0.290 88 P C -1.855 175.527 177.300 0.137 0.000 1.275 88 P CA -0.242 62.898 63.100 0.067 0.000 0.841 88 P CB 1.337 33.048 31.700 0.020 0.000 1.042 89 Y N -0.035 120.412 120.300 0.245 0.000 2.597 89 Y HA 0.767 5.317 4.550 -0.000 0.000 0.340 89 Y C -1.351 174.676 175.900 0.211 0.000 1.097 89 Y CA -1.490 56.763 58.100 0.256 0.000 1.037 89 Y CB 1.077 39.562 38.460 0.041 0.000 1.305 89 Y HN 0.123 nan 8.280 nan 0.000 0.463 90 I N 2.469 123.151 120.570 0.186 0.000 2.569 90 I HA 0.532 4.702 4.170 -0.000 0.000 0.296 90 I C -1.081 175.061 176.117 0.041 0.000 1.028 90 I CA -1.407 59.883 61.300 -0.016 0.000 1.082 90 I CB 2.273 40.195 38.000 -0.129 0.000 1.264 90 I HN 0.499 nan 8.210 nan 0.000 0.429 91 V N 6.540 126.437 119.914 -0.028 0.000 2.311 91 V HA 0.419 4.539 4.120 -0.000 0.000 0.275 91 V C 0.241 176.269 176.094 -0.111 0.000 1.022 91 V CA -0.468 61.795 62.300 -0.060 0.000 0.830 91 V CB 0.886 32.646 31.823 -0.105 0.000 1.012 91 V HN 0.639 nan 8.190 nan 0.000 0.452 92 M N 2.535 122.031 119.600 -0.173 0.000 2.777 92 M HA 0.712 5.192 4.480 -0.000 0.000 0.307 92 M C -0.075 175.921 176.300 -0.506 0.000 1.228 92 M CA -0.908 54.161 55.300 -0.386 0.000 0.871 92 M CB 1.634 34.098 32.600 -0.226 0.000 1.721 92 M HN 0.656 nan 8.290 nan 0.000 0.487 93 E N 0.978 120.725 120.200 -0.755 0.000 2.480 93 E HA 0.013 4.363 4.350 -0.000 0.000 0.258 93 E C -1.266 175.318 176.600 -0.027 0.000 0.984 93 E CA -0.208 55.983 56.400 -0.348 0.000 0.930 93 E CB 0.111 29.719 29.700 -0.153 0.000 0.936 93 E HN 0.612 nan 8.360 nan 0.000 0.466 94 Y N 3.283 123.586 120.300 0.006 0.000 2.411 94 Y HA 0.261 4.811 4.550 -0.000 0.000 0.333 94 Y C -0.766 175.148 175.900 0.023 0.000 1.186 94 Y CA -0.650 57.464 58.100 0.023 0.000 1.381 94 Y CB 0.789 39.282 38.460 0.056 0.000 1.273 94 Y HN 0.354 nan 8.280 nan 0.000 0.546 95 V N 6.851 126.306 119.914 -0.766 0.000 2.380 95 V HA 0.126 4.245 4.120 -0.000 0.000 0.286 95 V C -0.428 175.119 176.094 -0.911 0.000 1.015 95 V CA -1.087 60.807 62.300 -0.677 0.000 0.834 95 V CB 1.095 32.754 31.823 -0.274 0.000 1.009 95 V HN 0.814 nan 8.190 nan 0.000 0.428 96 D N 3.065 122.945 120.400 -0.868 0.000 2.345 96 D HA 0.570 5.210 4.640 -0.000 0.000 0.247 96 D C 0.549 176.753 176.300 -0.161 0.000 1.108 96 D CA 1.752 55.524 54.000 -0.380 0.000 0.894 96 D CB 2.025 42.762 40.800 -0.104 0.000 1.203 96 D HN 0.857 nan 8.370 nan 0.000 0.430 97 G N 0.970 109.737 108.800 -0.054 0.000 2.295 97 G HA2 0.156 4.116 3.960 -0.000 0.000 0.195 97 G HA3 0.156 4.116 3.960 -0.000 0.000 0.195 97 G C -0.791 174.103 174.900 -0.009 0.000 1.269 97 G CA -0.141 44.942 45.100 -0.028 0.000 1.170 97 G HN 1.124 nan 8.290 nan 0.000 0.511 98 V N -3.217 116.691 119.914 -0.010 0.000 3.216 98 V HA 0.912 5.032 4.120 -0.000 0.000 0.302 98 V C 0.339 176.431 176.094 -0.003 0.000 1.286 98 V CA 0.326 62.629 62.300 0.003 0.000 1.048 98 V CB 1.195 33.031 31.823 0.022 0.000 1.081 98 V HN 2.405 nan 8.190 nan 0.000 0.442 99 T N 0.118 114.673 114.554 0.002 0.000 2.904 99 T HA 0.461 4.811 4.350 -0.000 0.000 0.290 99 T C 1.287 175.989 174.700 0.002 0.000 1.018 99 T CA -0.173 61.924 62.100 -0.006 0.000 1.075 99 T CB 0.869 69.731 68.868 -0.009 0.000 0.986 99 T HN 0.804 nan 8.240 nan 0.000 0.523 100 L N 0.674 121.891 121.223 -0.010 0.000 2.089 100 L HA -0.162 4.178 4.340 -0.000 0.000 0.213 100 L C 3.134 180.016 176.870 0.020 0.000 1.079 100 L CA 1.670 56.510 54.840 -0.001 0.000 0.758 100 L CB -0.852 41.194 42.059 -0.021 0.000 0.891 100 L HN 0.785 nan 8.230 nan 0.000 0.433 101 R N 0.702 121.209 120.500 0.012 0.000 2.083 101 R HA -0.186 4.154 4.340 -0.000 0.000 0.237 101 R C 1.853 178.199 176.300 0.076 0.000 1.137 101 R CA 2.144 58.267 56.100 0.038 0.000 0.951 101 R CB -0.235 30.075 30.300 0.016 0.000 0.851 101 R HN 0.561 nan 8.270 nan 0.000 0.434 102 D N -0.401 120.039 120.400 0.068 0.000 2.317 102 D HA -0.106 4.534 4.640 -0.000 0.000 0.211 102 D C 1.888 178.275 176.300 0.144 0.000 0.966 102 D CA 0.691 54.766 54.000 0.125 0.000 0.876 102 D CB -0.072 40.779 40.800 0.085 0.000 0.927 102 D HN 0.363 nan 8.370 nan 0.000 0.519 103 I N 0.625 121.245 120.570 0.084 0.000 2.206 103 I HA -0.195 3.975 4.170 -0.000 0.000 0.239 103 I C 2.611 178.759 176.117 0.052 0.000 1.078 103 I CA 0.400 61.732 61.300 0.053 0.000 1.367 103 I CB -0.300 37.718 38.000 0.030 0.000 1.078 103 I HN -0.185 nan 8.210 nan 0.000 0.413 104 V N 0.958 120.910 119.914 0.063 0.000 2.370 104 V HA -0.384 3.736 4.120 -0.000 0.000 0.252 104 V C 2.533 178.676 176.094 0.082 0.000 1.068 104 V CA 2.534 64.872 62.300 0.064 0.000 1.061 104 V CB -0.858 31.014 31.823 0.081 0.000 0.656 104 V HN 0.529 nan 8.190 nan 0.000 0.455 105 H N 0.910 119.993 119.070 0.020 0.000 2.253 105 H HA -0.157 4.399 4.556 -0.000 0.000 0.296 105 H C 2.270 177.605 175.328 0.011 0.000 1.067 105 H CA 2.648 58.707 56.048 0.018 0.000 1.245 105 H CB -0.638 29.136 29.762 0.021 0.000 1.364 105 H HN 0.411 nan 8.280 nan 0.000 0.494 106 T N -0.474 113.973 114.554 -0.178 0.000 3.055 106 T HA 0.016 4.366 4.350 -0.000 0.000 0.265 106 T C 1.198 175.817 174.700 -0.134 0.000 1.111 106 T CA 1.348 63.302 62.100 -0.243 0.000 1.118 106 T CB 0.104 68.925 68.868 -0.078 0.000 0.909 106 T HN 0.357 nan 8.240 nan 0.000 0.501 107 E N -0.106 120.047 120.200 -0.077 0.000 2.406 107 E HA 0.477 4.826 4.350 -0.000 0.000 0.204 107 E C 1.021 177.592 176.600 -0.049 0.000 0.820 107 E CA 0.662 57.031 56.400 -0.052 0.000 1.136 107 E CB 0.572 30.257 29.700 -0.025 0.000 1.129 107 E HN 0.426 nan 8.360 nan 0.000 0.530 108 G N 1.069 109.848 108.800 -0.036 0.000 2.566 108 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.599 108 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.599 108 G C -2.481 172.408 174.900 -0.019 0.000 1.292 108 G CA -0.654 44.426 45.100 -0.033 0.000 0.922 108 G HN 0.008 nan 8.290 nan 0.000 0.514 109 P HA 0.321 nan 4.420 nan 0.000 0.270 109 P C 0.414 177.723 177.300 0.015 0.000 1.221 109 P CA 0.386 63.485 63.100 -0.003 0.000 0.788 109 P CB 0.175 31.866 31.700 -0.015 0.000 0.904 110 M N -0.923 118.690 119.600 0.022 0.000 2.573 110 M HA 0.484 4.964 4.480 -0.000 0.000 0.309 110 M C 0.175 176.490 176.300 0.024 0.000 1.202 110 M CA -0.779 54.532 55.300 0.019 0.000 0.975 110 M CB 0.550 33.157 32.600 0.012 0.000 1.600 110 M HN 0.226 nan 8.290 nan 0.000 0.479 111 T N -1.001 113.562 114.554 0.016 0.000 2.928 111 T HA 0.173 4.523 4.350 -0.000 0.000 0.305 111 T C -1.862 172.833 174.700 -0.010 0.000 1.035 111 T CA -1.155 60.949 62.100 0.006 0.000 1.145 111 T CB -0.126 68.745 68.868 0.004 0.000 0.963 111 T HN 0.564 nan 8.240 nan 0.000 0.545 112 P HA -0.203 nan 4.420 nan 0.000 0.214 112 P C 1.232 178.490 177.300 -0.071 0.000 1.169 112 P CA 1.558 64.623 63.100 -0.058 0.000 0.908 112 P CB 0.080 31.733 31.700 -0.080 0.000 0.791 113 K N -0.928 119.435 120.400 -0.062 0.000 2.442 113 K HA -0.084 4.236 4.320 -0.000 0.000 0.198 113 K C 2.283 178.904 176.600 0.036 0.000 1.042 113 K CA 0.505 56.765 56.287 -0.044 0.000 0.958 113 K CB -0.161 32.357 32.500 0.029 0.000 0.766 113 K HN -0.027 nan 8.250 nan 0.000 0.474 114 R N 1.655 122.164 120.500 0.016 0.000 2.055 114 R HA -0.029 4.311 4.340 -0.000 0.000 0.228 114 R C 2.136 178.445 176.300 0.014 0.000 1.143 114 R CA 1.710 57.823 56.100 0.022 0.000 0.945 114 R CB -0.734 29.573 30.300 0.013 0.000 0.841 114 R HN 0.137 nan 8.270 nan 0.000 0.429 115 A N 0.940 123.757 122.820 -0.006 0.000 1.883 115 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 115 A C 2.289 179.863 177.584 -0.017 0.000 1.186 115 A CA 1.835 53.865 52.037 -0.011 0.000 0.624 115 A CB -0.819 18.169 19.000 -0.019 0.000 0.822 115 A HN 0.379 nan 8.150 nan 0.000 0.444 116 I N -0.510 120.031 120.570 -0.048 0.000 2.087 116 I HA -0.365 3.805 4.170 -0.000 0.000 0.240 116 I C 2.561 178.697 176.117 0.032 0.000 1.054 116 I CA 2.158 63.424 61.300 -0.056 0.000 1.311 116 I CB -0.901 36.966 38.000 -0.221 0.000 1.024 116 I HN 0.479 nan 8.210 nan 0.000 0.402 117 E N 0.529 120.789 120.200 0.099 0.000 2.055 117 E HA -0.260 4.090 4.350 -0.000 0.000 0.209 117 E C 2.228 178.856 176.600 0.047 0.000 1.036 117 E CA 2.264 58.729 56.400 0.108 0.000 0.849 117 E CB -0.298 29.461 29.700 0.098 0.000 0.767 117 E HN 0.308 nan 8.360 nan 0.000 0.461 118 V N 1.512 121.442 119.914 0.027 0.000 2.250 118 V HA -0.297 3.823 4.120 -0.000 0.000 0.250 118 V C 2.302 178.397 176.094 0.003 0.000 1.060 118 V CA 1.590 63.896 62.300 0.010 0.000 1.030 118 V CB -0.479 31.346 31.823 0.003 0.000 0.643 118 V HN 0.301 nan 8.190 nan 0.000 0.445 119 I N 0.388 120.958 120.570 0.001 0.000 2.286 119 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 119 I C 2.712 178.826 176.117 -0.004 0.000 1.104 119 I CA 1.732 63.028 61.300 -0.007 0.000 1.397 119 I CB -1.709 36.284 38.000 -0.012 0.000 1.072 119 I HN 0.313 nan 8.210 nan 0.000 0.417 120 A N 0.815 123.639 122.820 0.007 0.000 1.940 120 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 120 A C 1.939 179.533 177.584 0.017 0.000 1.176 120 A CA 2.200 54.244 52.037 0.012 0.000 0.631 120 A CB -0.695 18.329 19.000 0.039 0.000 0.814 120 A HN 0.375 nan 8.150 nan 0.000 0.446 121 D N -0.042 120.370 120.400 0.019 0.000 2.084 121 D HA 0.040 4.680 4.640 -0.000 0.000 0.196 121 D C 2.314 178.621 176.300 0.011 0.000 0.985 121 D CA 1.589 55.603 54.000 0.023 0.000 0.826 121 D CB -0.507 40.304 40.800 0.019 0.000 0.978 121 D HN 0.392 nan 8.370 nan 0.000 0.456 122 A N 0.415 123.231 122.820 -0.006 0.000 1.915 122 A HA -0.311 4.009 4.320 -0.000 0.000 0.220 122 A C 2.458 180.031 177.584 -0.018 0.000 1.198 122 A CA 1.871 53.893 52.037 -0.026 0.000 0.647 122 A CB -1.297 17.683 19.000 -0.032 0.000 0.825 122 A HN 0.413 nan 8.150 nan 0.000 0.456 123 C N -1.554 117.746 119.300 -0.001 0.000 2.393 123 C HA -0.189 4.271 4.460 -0.000 0.000 0.276 123 C C 2.909 177.918 174.990 0.032 0.000 1.215 123 C CA 1.459 60.487 59.018 0.017 0.000 1.743 123 C CB -1.508 26.232 27.740 -0.002 0.000 2.044 123 C HN 0.741 nan 8.230 nan 0.000 0.464 124 Q N 0.386 120.204 119.800 0.031 0.000 2.014 124 Q HA -0.216 4.124 4.340 -0.000 0.000 0.207 124 Q C 2.490 178.444 176.000 -0.077 0.000 0.993 124 Q CA 2.294 58.130 55.803 0.055 0.000 0.850 124 Q CB -0.461 28.353 28.738 0.126 0.000 0.916 124 Q HN 0.729 nan 8.270 nan 0.000 0.417 125 A N 0.722 123.399 122.820 -0.238 0.000 1.881 125 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 125 A C 2.068 179.550 177.584 -0.171 0.000 1.215 125 A CA 1.713 53.477 52.037 -0.456 0.000 0.648 125 A CB -1.072 17.799 19.000 -0.214 0.000 0.832 125 A HN 0.388 nan 8.150 nan 0.000 0.455 126 L N -0.791 120.396 121.223 -0.060 0.000 1.976 126 L HA -0.241 4.099 4.340 -0.000 0.000 0.209 126 L C 2.635 179.475 176.870 -0.051 0.000 1.071 126 L CA 1.989 56.792 54.840 -0.062 0.000 0.746 126 L CB -0.826 41.306 42.059 0.121 0.000 0.890 126 L HN 0.615 nan 8.230 nan 0.000 0.432 127 N N -0.341 118.478 118.700 0.200 0.000 2.060 127 N HA -0.290 4.450 4.740 -0.000 0.000 0.195 127 N C 1.978 177.597 175.510 0.181 0.000 1.028 127 N CA 1.738 54.963 53.050 0.292 0.000 0.861 127 N CB -0.114 38.487 38.487 0.189 0.000 1.029 127 N HN 0.176 nan 8.380 nan 0.000 0.428 128 F N 1.417 121.341 119.950 -0.043 0.000 2.043 128 F HA -0.278 4.249 4.527 -0.000 0.000 0.297 128 F C 2.945 178.687 175.800 -0.097 0.000 1.121 128 F CA 1.987 59.953 58.000 -0.057 0.000 1.199 128 F CB -0.796 38.119 39.000 -0.142 0.000 0.968 128 F HN -0.046 nan 8.300 nan 0.000 0.478 129 S N -0.555 115.058 115.700 -0.145 0.000 2.368 129 S HA -0.350 4.120 4.470 -0.000 0.000 0.226 129 S C 1.830 176.267 174.600 -0.272 0.000 1.044 129 S CA 2.212 60.251 58.200 -0.268 0.000 1.062 129 S CB -0.809 62.300 63.200 -0.152 0.000 0.931 129 S HN 0.698 nan 8.310 nan 0.000 0.440 130 H N 0.442 119.505 119.070 -0.013 0.000 2.353 130 H HA -0.014 4.542 4.556 -0.000 0.000 0.300 130 H C 2.508 177.794 175.328 -0.070 0.000 1.090 130 H CA 1.693 57.731 56.048 -0.016 0.000 1.327 130 H CB -0.291 29.482 29.762 0.019 0.000 1.383 130 H HN 0.467 nan 8.280 nan 0.000 0.508 131 Q N 0.312 120.113 119.800 0.002 0.000 2.248 131 Q HA -0.162 4.177 4.340 -0.000 0.000 0.208 131 Q C 0.953 176.868 176.000 -0.143 0.000 0.984 131 Q CA 1.596 57.358 55.803 -0.068 0.000 0.875 131 Q CB 0.011 28.693 28.738 -0.093 0.000 0.910 131 Q HN 0.556 nan 8.270 nan 0.000 0.433 132 N N -1.512 117.047 118.700 -0.234 0.000 2.280 132 N HA 0.149 4.888 4.740 -0.000 0.000 0.192 132 N C 0.253 175.692 175.510 -0.117 0.000 1.109 132 N CA 0.593 53.510 53.050 -0.222 0.000 0.855 132 N CB 1.269 39.542 38.487 -0.356 0.000 0.974 132 N HN 0.275 nan 8.380 nan 0.000 0.482 133 G N 0.434 109.199 108.800 -0.058 0.000 2.132 133 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.234 133 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.234 133 G C -0.181 174.722 174.900 0.005 0.000 0.989 133 G CA -0.298 44.795 45.100 -0.012 0.000 0.676 133 G HN 0.277 nan 8.290 nan 0.000 0.522 134 I N 1.394 121.963 120.570 -0.003 0.000 2.362 134 I HA 0.473 4.643 4.170 -0.000 0.000 0.289 134 I C 0.621 176.809 176.117 0.119 0.000 0.994 134 I CA -1.153 60.171 61.300 0.040 0.000 1.158 134 I CB 1.298 39.293 38.000 -0.008 0.000 1.315 134 I HN 0.083 nan 8.210 nan 0.000 0.451 135 I N 4.392 125.064 120.570 0.171 0.000 2.440 135 I HA 0.203 4.373 4.170 -0.000 0.000 0.294 135 I C 1.037 177.276 176.117 0.204 0.000 0.995 135 I CA -0.516 60.919 61.300 0.226 0.000 1.306 135 I CB 1.080 39.176 38.000 0.160 0.000 1.407 135 I HN 0.612 nan 8.210 nan 0.000 0.501 136 H N 5.469 124.566 119.070 0.044 0.000 2.415 136 H HA 0.050 4.606 4.556 -0.000 0.000 0.297 136 H C 1.121 176.332 175.328 -0.195 0.000 1.048 136 H CA 1.321 57.229 56.048 -0.234 0.000 1.365 136 H CB 0.272 29.675 29.762 -0.598 0.000 1.421 136 H HN 0.645 nan 8.280 nan 0.000 0.533 137 R N -1.331 119.047 120.500 -0.204 0.000 3.997 137 R HA -0.218 4.122 4.340 -0.000 0.000 0.431 137 R C -0.506 175.611 176.300 -0.305 0.000 1.066 137 R CA 1.370 57.348 56.100 -0.203 0.000 1.382 137 R CB -2.067 28.140 30.300 -0.155 0.000 1.978 137 R HN 0.390 nan 8.270 nan 0.000 0.550 138 D N 0.347 120.370 120.400 -0.627 0.000 2.849 138 D HA 0.225 4.865 4.640 -0.000 0.000 0.314 138 D C -1.020 175.221 176.300 -0.099 0.000 1.210 138 D CA -0.285 53.487 54.000 -0.379 0.000 0.756 138 D CB 0.941 41.513 40.800 -0.379 0.000 1.222 138 D HN 0.022 nan 8.370 nan 0.000 0.521 139 V N 3.519 123.491 119.914 0.096 0.000 2.427 139 V HA 0.326 4.446 4.120 -0.000 0.000 0.268 139 V C 0.456 176.530 176.094 -0.033 0.000 1.046 139 V CA 0.182 62.551 62.300 0.116 0.000 0.970 139 V CB 0.508 32.389 31.823 0.096 0.000 1.001 139 V HN 0.313 nan 8.190 nan 0.000 0.476 140 K N 4.313 124.630 120.400 -0.138 0.000 2.575 140 K HA 0.502 4.822 4.320 -0.000 0.000 0.279 140 K C -2.949 173.439 176.600 -0.354 0.000 0.969 140 K CA -1.755 54.279 56.287 -0.421 0.000 0.868 140 K CB 1.732 34.004 32.500 -0.381 0.000 1.457 140 K HN 0.058 nan 8.250 nan 0.000 0.426 141 P HA -0.236 nan 4.420 nan 0.000 0.217 141 P C 1.151 178.372 177.300 -0.132 0.000 1.151 141 P CA 2.424 65.380 63.100 -0.240 0.000 0.849 141 P CB 0.023 31.595 31.700 -0.212 0.000 0.787 142 A N -1.301 121.447 122.820 -0.121 0.000 2.119 142 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 142 A C 1.809 179.368 177.584 -0.041 0.000 1.153 142 A CA 1.336 53.342 52.037 -0.051 0.000 0.692 142 A CB -1.253 17.735 19.000 -0.019 0.000 0.799 142 A HN 0.274 nan 8.150 nan 0.000 0.458 143 N N -0.915 117.748 118.700 -0.062 0.000 2.236 143 N HA 0.281 5.021 4.740 -0.000 0.000 0.196 143 N C -0.754 174.713 175.510 -0.072 0.000 1.114 143 N CA -0.065 52.960 53.050 -0.042 0.000 0.859 143 N CB 0.430 38.916 38.487 -0.001 0.000 0.982 143 N HN 0.386 nan 8.380 nan 0.000 0.493 144 I N 2.066 122.592 120.570 -0.074 0.000 2.418 144 I HA 0.357 4.527 4.170 -0.000 0.000 0.287 144 I C -0.386 175.703 176.117 -0.045 0.000 1.008 144 I CA -0.754 60.506 61.300 -0.067 0.000 1.104 144 I CB 1.524 39.478 38.000 -0.075 0.000 1.264 144 I HN -0.101 nan 8.210 nan 0.000 0.438 145 M N 5.519 125.096 119.600 -0.038 0.000 2.690 145 M HA 0.706 5.186 4.480 -0.000 0.000 0.302 145 M C -1.524 174.756 176.300 -0.034 0.000 1.234 145 M CA -0.821 54.459 55.300 -0.033 0.000 0.853 145 M CB 2.960 35.540 32.600 -0.034 0.000 1.748 145 M HN 0.326 nan 8.290 nan 0.000 0.469 146 I N 2.026 122.578 120.570 -0.030 0.000 2.474 146 I HA 0.339 4.509 4.170 -0.000 0.000 0.294 146 I C 0.420 176.512 176.117 -0.041 0.000 1.005 146 I CA -0.726 60.556 61.300 -0.030 0.000 1.113 146 I CB 2.447 40.436 38.000 -0.019 0.000 1.289 146 I HN 1.028 nan 8.210 nan 0.000 0.436 147 S N 4.394 120.064 115.700 -0.049 0.000 2.596 147 S HA 0.288 4.758 4.470 -0.000 0.000 0.260 147 S C 1.235 175.809 174.600 -0.044 0.000 1.336 147 S CA 0.027 58.188 58.200 -0.065 0.000 0.993 147 S CB 1.457 64.616 63.200 -0.068 0.000 0.923 147 S HN 0.750 nan 8.310 nan 0.000 0.567 148 A N 1.616 124.409 122.820 -0.045 0.000 1.859 148 A HA -0.100 4.219 4.320 -0.000 0.000 0.217 148 A C 2.382 179.957 177.584 -0.016 0.000 1.198 148 A CA 2.377 54.402 52.037 -0.020 0.000 0.629 148 A CB -2.225 16.769 19.000 -0.010 0.000 0.830 148 A HN 1.386 nan 8.150 nan 0.000 0.446 149 T N -3.452 111.091 114.554 -0.019 0.000 3.155 149 T HA -0.007 4.343 4.350 -0.000 0.000 0.264 149 T C 0.806 175.497 174.700 -0.016 0.000 1.160 149 T CA 1.032 63.123 62.100 -0.014 0.000 1.075 149 T CB -0.438 68.422 68.868 -0.014 0.000 0.921 149 T HN 0.569 nan 8.240 nan 0.000 0.533 150 N N -0.009 118.680 118.700 -0.019 0.000 2.952 150 N HA -0.129 4.611 4.740 -0.000 0.000 0.245 150 N C -0.111 175.389 175.510 -0.017 0.000 1.029 150 N CA 0.724 53.765 53.050 -0.015 0.000 0.870 150 N CB -1.589 36.892 38.487 -0.009 0.000 1.121 150 N HN 0.932 nan 8.380 nan 0.000 0.559 151 A N -0.370 122.436 122.820 -0.023 0.000 2.302 151 A HA 0.649 4.969 4.320 -0.000 0.000 0.285 151 A C 0.542 178.113 177.584 -0.022 0.000 1.105 151 A CA -0.278 51.746 52.037 -0.022 0.000 0.816 151 A CB 1.014 19.999 19.000 -0.026 0.000 1.067 151 A HN 0.134 nan 8.150 nan 0.000 0.489 152 V N 2.833 122.738 119.914 -0.014 0.000 2.583 152 V HA 0.343 4.463 4.120 -0.000 0.000 0.287 152 V C 0.010 176.095 176.094 -0.015 0.000 1.051 152 V CA -0.127 62.164 62.300 -0.015 0.000 1.010 152 V CB 0.887 32.705 31.823 -0.008 0.000 0.988 152 V HN 0.799 nan 8.190 nan 0.000 0.478 153 K N 3.345 123.731 120.400 -0.023 0.000 2.513 153 K HA 0.570 4.890 4.320 -0.000 0.000 0.251 153 K C -1.476 175.110 176.600 -0.023 0.000 0.939 153 K CA -0.557 55.718 56.287 -0.020 0.000 0.793 153 K CB 2.330 34.810 32.500 -0.035 0.000 1.241 153 K HN 0.372 nan 8.250 nan 0.000 0.431 154 V N 4.584 124.496 119.914 -0.004 0.000 2.326 154 V HA 0.393 4.513 4.120 -0.000 0.000 0.281 154 V C -0.283 175.852 176.094 0.068 0.000 1.015 154 V CA -0.857 61.431 62.300 -0.020 0.000 0.823 154 V CB 0.807 32.608 31.823 -0.038 0.000 1.009 154 V HN 0.704 nan 8.190 nan 0.000 0.436 155 M N 1.589 121.211 119.600 0.036 0.000 2.792 155 M HA 0.760 5.239 4.480 -0.000 0.000 0.294 155 M C -0.326 176.084 176.300 0.183 0.000 1.215 155 M CA -0.735 54.641 55.300 0.126 0.000 0.883 155 M CB 0.037 32.675 32.600 0.064 0.000 1.620 155 M HN 0.361 nan 8.290 nan 0.000 0.511 156 D N 0.345 120.887 120.400 0.236 0.000 4.478 156 D HA -0.157 4.483 4.640 -0.000 0.000 0.238 156 D C -1.572 174.892 176.300 0.273 0.000 1.056 156 D CA 0.713 54.833 54.000 0.199 0.000 1.245 156 D CB -1.014 39.835 40.800 0.082 0.000 0.794 156 D HN 0.540 nan 8.370 nan 0.000 0.394 157 F N 2.257 122.255 119.950 0.080 0.000 2.640 157 F HA 0.461 4.987 4.527 -0.000 0.000 0.331 157 F C 1.670 177.406 175.800 -0.107 0.000 1.200 157 F CA 0.662 58.710 58.000 0.081 0.000 1.278 157 F CB 0.329 39.403 39.000 0.122 0.000 1.571 157 F HN 0.585 nan 8.300 nan 0.000 0.576 158 G N 1.011 109.671 108.800 -0.234 0.000 2.801 158 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.244 158 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.244 158 G C 0.402 175.243 174.900 -0.098 0.000 1.385 158 G CA -0.521 44.450 45.100 -0.216 0.000 0.894 158 G HN 0.481 nan 8.290 nan 0.000 0.562 178 G N 1.584 110.394 108.800 0.017 0.000 2.711 178 G HA2 0.633 4.593 3.960 -0.000 0.000 0.288 178 G HA3 0.633 4.593 3.960 -0.000 0.000 0.288 178 G C -0.774 174.142 174.900 0.026 0.000 1.451 178 G CA -0.282 44.829 45.100 0.019 0.000 1.186 178 G HN 0.358 nan 8.290 nan 0.000 0.560 179 T N -0.268 114.300 114.554 0.023 0.000 2.829 179 T HA 0.752 5.102 4.350 -0.000 0.000 0.280 179 T C 0.607 175.330 174.700 0.038 0.000 0.999 179 T CA -0.075 62.042 62.100 0.029 0.000 0.983 179 T CB 1.860 70.739 68.868 0.019 0.000 0.968 179 T HN 1.592 nan 8.240 nan 0.000 0.446 180 A N 2.974 125.838 122.820 0.074 0.000 2.603 180 A HA 0.366 4.685 4.320 -0.000 0.000 0.235 180 A C 0.696 178.311 177.584 0.052 0.000 1.035 180 A CA 0.134 52.246 52.037 0.126 0.000 0.755 180 A CB -0.344 18.738 19.000 0.138 0.000 0.954 180 A HN 1.072 nan 8.150 nan 0.000 0.511 181 Q N 0.134 119.917 119.800 -0.029 0.000 2.040 181 Q HA 0.237 4.577 4.340 -0.000 0.000 0.240 181 Q C -0.923 175.023 176.000 -0.090 0.000 0.844 181 Q CA 0.030 55.800 55.803 -0.055 0.000 1.003 181 Q CB -1.068 27.611 28.738 -0.100 0.000 1.281 181 Q HN 0.675 nan 8.270 nan 0.000 0.402 182 Y N 0.719 121.118 120.300 0.166 0.000 2.658 182 Y HA 0.408 4.958 4.550 -0.000 0.000 0.276 182 Y C -0.088 175.860 175.900 0.079 0.000 1.167 182 Y CA -1.101 57.106 58.100 0.178 0.000 1.230 182 Y CB 0.207 38.741 38.460 0.124 0.000 1.144 182 Y HN 0.060 nan 8.280 nan 0.000 0.529 183 L N 0.020 121.297 121.223 0.090 0.000 2.485 183 L HA 0.133 4.473 4.340 -0.000 0.000 0.275 183 L C 0.981 177.632 176.870 -0.365 0.000 1.207 183 L CA -0.018 54.765 54.840 -0.094 0.000 0.855 183 L CB 0.288 42.285 42.059 -0.103 0.000 1.114 183 L HN 0.122 nan 8.230 nan 0.000 0.485 184 S N 3.493 119.015 115.700 -0.296 0.000 2.596 184 S HA 0.282 4.752 4.470 -0.000 0.000 0.260 184 S C -1.272 172.929 174.600 -0.666 0.000 1.336 184 S CA -0.857 56.990 58.200 -0.588 0.000 0.993 184 S CB 0.654 63.629 63.200 -0.376 0.000 0.923 184 S HN 0.648 nan 8.310 nan 0.000 0.567 185 P HA -0.063 nan 4.420 nan 0.000 0.218 185 P C 1.243 178.367 177.300 -0.294 0.000 1.152 185 P CA 1.012 63.839 63.100 -0.455 0.000 0.826 185 P CB -0.182 31.270 31.700 -0.413 0.000 0.790 186 E N 0.892 120.926 120.200 -0.277 0.000 2.216 186 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 186 E C 2.079 178.587 176.600 -0.153 0.000 0.988 186 E CA 0.812 57.105 56.400 -0.179 0.000 0.834 186 E CB -0.698 28.913 29.700 -0.148 0.000 0.772 186 E HN 0.273 nan 8.360 nan 0.000 0.479 187 Q N 1.091 120.783 119.800 -0.180 0.000 2.046 187 Q HA -0.088 4.251 4.340 -0.000 0.000 0.200 187 Q C 2.265 178.189 176.000 -0.126 0.000 0.975 187 Q CA 1.960 57.678 55.803 -0.141 0.000 0.836 187 Q CB -0.242 28.405 28.738 -0.152 0.000 0.896 187 Q HN 0.338 nan 8.270 nan 0.000 0.428 188 A N 1.128 123.854 122.820 -0.157 0.000 1.859 188 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 188 A C 2.132 179.662 177.584 -0.089 0.000 1.198 188 A CA 1.932 53.898 52.037 -0.118 0.000 0.629 188 A CB -0.843 18.076 19.000 -0.135 0.000 0.830 188 A HN 0.460 nan 8.150 nan 0.000 0.446 189 R N -0.920 119.519 120.500 -0.101 0.000 2.159 189 R HA -0.033 4.306 4.340 -0.000 0.000 0.237 189 R C 1.203 177.463 176.300 -0.067 0.000 1.131 189 R CA 1.072 57.125 56.100 -0.079 0.000 0.982 189 R CB -0.543 29.704 30.300 -0.088 0.000 0.868 189 R HN 0.963 nan 8.270 nan 0.000 0.453 190 G N 1.401 110.156 108.800 -0.075 0.000 2.272 190 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.280 190 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.280 190 G C -0.581 174.285 174.900 -0.057 0.000 1.067 190 G CA 0.449 45.511 45.100 -0.063 0.000 0.902 190 G HN 0.455 nan 8.290 nan 0.000 0.500 191 D N 0.169 120.530 120.400 -0.064 0.000 2.342 191 D HA 0.429 5.069 4.640 -0.000 0.000 0.284 191 D C 1.455 177.723 176.300 -0.053 0.000 1.198 191 D CA 0.428 54.394 54.000 -0.056 0.000 1.061 191 D CB -0.202 40.562 40.800 -0.060 0.000 1.130 191 D HN 0.577 nan 8.370 nan 0.000 0.541 192 S N -0.368 115.303 115.700 -0.048 0.000 2.565 192 S HA 0.385 4.855 4.470 -0.000 0.000 0.274 192 S C -0.091 174.480 174.600 -0.047 0.000 1.309 192 S CA -0.892 57.283 58.200 -0.042 0.000 1.043 192 S CB 1.481 64.661 63.200 -0.033 0.000 0.939 192 S HN 0.316 nan 8.310 nan 0.000 0.504 193 V N 2.798 122.689 119.914 -0.039 0.000 2.547 193 V HA 0.715 4.835 4.120 -0.000 0.000 0.299 193 V C -1.157 174.926 176.094 -0.018 0.000 1.040 193 V CA -0.374 61.904 62.300 -0.037 0.000 0.913 193 V CB 1.439 33.239 31.823 -0.039 0.000 0.992 193 V HN 1.198 nan 8.190 nan 0.000 0.449 194 D N 4.418 124.808 120.400 -0.016 0.000 2.759 194 D HA 0.406 5.046 4.640 -0.000 0.000 0.321 194 D C 0.663 176.950 176.300 -0.022 0.000 1.267 194 D CA 0.067 54.061 54.000 -0.010 0.000 0.933 194 D CB 1.459 42.245 40.800 -0.024 0.000 1.431 194 D HN 0.637 nan 8.370 nan 0.000 0.504 195 A N 0.345 123.115 122.820 -0.084 0.000 1.927 195 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 195 A C 2.147 179.635 177.584 -0.160 0.000 1.185 195 A CA 2.223 54.087 52.037 -0.287 0.000 0.639 195 A CB -0.825 17.915 19.000 -0.434 0.000 0.820 195 A HN 0.577 nan 8.150 nan 0.000 0.451 196 R N -0.018 120.438 120.500 -0.073 0.000 2.103 196 R HA -0.125 4.215 4.340 -0.000 0.000 0.242 196 R C 2.529 178.854 176.300 0.041 0.000 1.142 196 R CA 1.798 57.896 56.100 -0.002 0.000 0.960 196 R CB -0.461 29.839 30.300 0.000 0.000 0.858 196 R HN 0.569 nan 8.270 nan 0.000 0.439 197 S N 0.688 116.395 115.700 0.012 0.000 2.368 197 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 197 S C 1.324 175.978 174.600 0.090 0.000 1.030 197 S CA 1.427 59.637 58.200 0.016 0.000 0.999 197 S CB -0.298 62.883 63.200 -0.032 0.000 0.844 197 S HN 0.289 nan 8.310 nan 0.000 0.459 198 D N 1.317 121.778 120.400 0.101 0.000 2.104 198 D HA -0.080 4.559 4.640 -0.000 0.000 0.194 198 D C 2.104 178.497 176.300 0.155 0.000 0.994 198 D CA 0.821 54.914 54.000 0.156 0.000 0.830 198 D CB -0.684 40.285 40.800 0.283 0.000 0.959 198 D HN 0.160 nan 8.370 nan 0.000 0.452 199 V N 0.590 120.583 119.914 0.132 0.000 2.233 199 V HA -0.336 3.784 4.120 -0.000 0.000 0.252 199 V C 2.177 178.376 176.094 0.175 0.000 1.063 199 V CA 2.008 64.391 62.300 0.139 0.000 1.032 199 V CB -0.813 31.093 31.823 0.138 0.000 0.645 199 V HN 0.240 nan 8.190 nan 0.000 0.446 200 Y N 1.392 121.736 120.300 0.073 0.000 2.030 200 Y HA -0.334 4.216 4.550 -0.000 0.000 0.274 200 Y C 2.854 178.810 175.900 0.094 0.000 1.153 200 Y CA 2.385 60.533 58.100 0.080 0.000 1.115 200 Y CB -0.455 38.026 38.460 0.034 0.000 0.969 200 Y HN 0.259 nan 8.280 nan 0.000 0.488 201 S N 0.431 116.326 115.700 0.326 0.000 2.380 201 S HA -0.269 4.201 4.470 -0.000 0.000 0.229 201 S C 1.824 176.507 174.600 0.140 0.000 1.043 201 S CA 1.534 59.876 58.200 0.237 0.000 1.038 201 S CB -0.902 62.405 63.200 0.178 0.000 0.872 201 S HN 0.447 nan 8.310 nan 0.000 0.456 202 L N 2.317 123.602 121.223 0.103 0.000 1.970 202 L HA -0.016 4.324 4.340 -0.000 0.000 0.212 202 L C 2.432 179.335 176.870 0.054 0.000 1.071 202 L CA 2.261 57.135 54.840 0.057 0.000 0.751 202 L CB -1.646 40.444 42.059 0.052 0.000 0.889 202 L HN 0.313 nan 8.230 nan 0.000 0.432 203 G N -0.913 107.915 108.800 0.046 0.000 2.624 203 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.221 203 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.221 203 G C 1.649 176.582 174.900 0.055 0.000 1.169 203 G CA 1.465 46.580 45.100 0.024 0.000 0.771 203 G HN 0.586 nan 8.290 nan 0.000 0.598 204 C N -0.373 118.957 119.300 0.051 0.000 2.413 204 C HA -0.039 4.421 4.460 -0.000 0.000 0.277 204 C C 3.055 178.182 174.990 0.229 0.000 1.228 204 C CA 0.758 59.871 59.018 0.159 0.000 1.731 204 C CB -1.185 26.733 27.740 0.297 0.000 2.042 204 C HN 0.311 nan 8.230 nan 0.000 0.468 205 V N 0.927 120.929 119.914 0.146 0.000 2.324 205 V HA -0.237 3.882 4.120 -0.000 0.000 0.250 205 V C 2.340 178.490 176.094 0.093 0.000 1.060 205 V CA 2.208 64.541 62.300 0.055 0.000 1.042 205 V CB -0.804 30.994 31.823 -0.041 0.000 0.650 205 V HN 0.543 nan 8.190 nan 0.000 0.450 206 L N -0.332 120.947 121.223 0.093 0.000 1.948 206 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 206 L C 2.273 179.217 176.870 0.123 0.000 1.074 206 L CA 2.466 57.353 54.840 0.080 0.000 0.753 206 L CB -1.186 40.909 42.059 0.059 0.000 0.888 206 L HN 0.444 nan 8.230 nan 0.000 0.432 207 Y N 0.536 120.846 120.300 0.016 0.000 2.062 207 Y HA -0.463 4.087 4.550 -0.000 0.000 0.273 207 Y C 2.687 178.606 175.900 0.031 0.000 1.206 207 Y CA 2.552 60.659 58.100 0.011 0.000 1.125 207 Y CB -0.255 38.203 38.460 -0.004 0.000 0.951 207 Y HN 0.583 nan 8.280 nan 0.000 0.501 208 E N 0.027 120.454 120.200 0.377 0.000 2.085 208 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 208 E C 2.110 178.797 176.600 0.145 0.000 0.994 208 E CA 2.362 58.936 56.400 0.290 0.000 0.801 208 E CB -0.542 29.334 29.700 0.294 0.000 0.743 208 E HN 0.482 nan 8.360 nan 0.000 0.453 209 V N -0.962 119.009 119.914 0.096 0.000 2.453 209 V HA -0.130 3.990 4.120 -0.000 0.000 0.247 209 V C 2.259 178.369 176.094 0.026 0.000 1.048 209 V CA 1.544 63.873 62.300 0.049 0.000 1.049 209 V CB -0.561 31.280 31.823 0.030 0.000 0.672 209 V HN 0.267 nan 8.190 nan 0.000 0.457 210 L N 1.359 122.584 121.223 0.003 0.000 2.023 210 L HA -0.066 4.274 4.340 -0.000 0.000 0.205 210 L C 3.036 179.901 176.870 -0.007 0.000 1.073 210 L CA 2.199 57.024 54.840 -0.025 0.000 0.745 210 L CB -0.819 41.181 42.059 -0.098 0.000 0.900 210 L HN 0.589 nan 8.230 nan 0.000 0.435 211 T N -3.661 110.838 114.554 -0.092 0.000 2.985 211 T HA 0.087 4.437 4.350 -0.000 0.000 0.266 211 T C 1.502 176.178 174.700 -0.041 0.000 1.076 211 T CA 0.639 62.688 62.100 -0.085 0.000 1.135 211 T CB -0.004 68.750 68.868 -0.190 0.000 0.890 211 T HN 0.479 nan 8.240 nan 0.000 0.480 212 G N 0.630 109.437 108.800 0.012 0.000 2.132 212 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.234 212 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.234 212 G C -0.242 174.697 174.900 0.064 0.000 0.989 212 G CA 0.162 45.273 45.100 0.018 0.000 0.676 212 G HN 0.695 nan 8.290 nan 0.000 0.522 213 E N -0.288 119.987 120.200 0.125 0.000 2.380 213 E HA 0.276 4.626 4.350 -0.000 0.000 0.281 213 E C -2.898 173.839 176.600 0.228 0.000 0.999 213 E CA -1.622 54.868 56.400 0.149 0.000 0.800 213 E CB 3.034 32.801 29.700 0.111 0.000 1.228 213 E HN 0.068 nan 8.360 nan 0.000 0.436 214 P HA 0.032 nan 4.420 nan 0.000 0.269 214 P C -2.073 175.127 177.300 -0.167 0.000 1.217 214 P CA -0.830 62.303 63.100 0.055 0.000 0.783 214 P CB 0.425 32.078 31.700 -0.078 0.000 0.898 215 P HA -0.063 nan 4.420 nan 0.000 0.216 215 P C 0.060 176.801 177.300 -0.930 0.000 1.153 215 P CA 1.454 63.757 63.100 -1.328 0.000 0.844 215 P CB 0.057 31.076 31.700 -1.135 0.000 0.787 216 F N 1.514 121.234 119.950 -0.382 0.000 2.332 216 F HA 0.233 4.760 4.527 -0.000 0.000 0.368 216 F C 1.181 176.855 175.800 -0.209 0.000 1.110 216 F CA -0.866 56.960 58.000 -0.290 0.000 1.087 216 F CB 0.138 38.904 39.000 -0.391 0.000 1.235 216 F HN -0.226 nan 8.300 nan 0.000 0.470 217 T N 0.360 114.893 114.554 -0.035 0.000 2.946 217 T HA 0.352 4.702 4.350 -0.000 0.000 0.312 217 T C 0.878 175.575 174.700 -0.006 0.000 1.066 217 T CA -0.390 61.699 62.100 -0.019 0.000 1.138 217 T CB 0.882 69.746 68.868 -0.008 0.000 1.014 217 T HN 0.702 nan 8.240 nan 0.000 0.544 218 G N 0.735 109.525 108.800 -0.017 0.000 2.611 218 G HA2 0.463 4.423 3.960 -0.000 0.000 0.273 218 G HA3 0.463 4.423 3.960 -0.000 0.000 0.273 218 G C 0.128 175.025 174.900 -0.005 0.000 1.305 218 G CA 0.202 45.292 45.100 -0.017 0.000 1.010 218 G HN 0.974 nan 8.290 nan 0.000 0.509 219 D N -3.118 117.279 120.400 -0.005 0.000 1.752 219 D HA -0.084 4.556 4.640 -0.000 0.000 0.182 219 D C 0.808 177.105 176.300 -0.004 0.000 1.459 219 D CA 0.868 54.866 54.000 -0.003 0.000 0.633 219 D CB -0.733 40.066 40.800 -0.002 0.000 3.220 219 D HN 0.789 nan 8.370 nan 0.000 0.194 220 S N -0.287 115.410 115.700 -0.005 0.000 2.806 220 S HA 0.769 5.239 4.470 -0.000 0.000 0.315 220 S C -2.110 172.488 174.600 -0.002 0.000 1.127 220 S CA -0.423 57.775 58.200 -0.004 0.000 0.918 220 S CB 2.429 65.624 63.200 -0.007 0.000 1.240 220 S HN 0.125 nan 8.310 nan 0.000 0.552 221 P HA 0.093 nan 4.420 nan 0.000 0.215 221 P C 1.708 179.015 177.300 0.011 0.000 1.157 221 P CA 0.834 63.937 63.100 0.004 0.000 0.869 221 P CB -0.564 31.140 31.700 0.007 0.000 0.781 222 V N 1.743 121.664 119.914 0.012 0.000 2.317 222 V HA -0.274 3.846 4.120 -0.000 0.000 0.251 222 V C 2.944 179.065 176.094 0.044 0.000 1.065 222 V CA 2.707 65.022 62.300 0.024 0.000 1.049 222 V CB -2.176 29.654 31.823 0.013 0.000 0.651 222 V HN 0.308 nan 8.190 nan 0.000 0.450 223 S N -0.089 115.625 115.700 0.023 0.000 2.368 223 S HA -0.141 4.329 4.470 -0.000 0.000 0.224 223 S C 1.956 176.587 174.600 0.051 0.000 1.029 223 S CA 1.533 59.754 58.200 0.035 0.000 0.988 223 S CB -0.551 62.647 63.200 -0.003 0.000 0.838 223 S HN 0.319 nan 8.310 nan 0.000 0.462 224 V N 2.582 122.501 119.914 0.008 0.000 2.343 224 V HA -0.125 3.995 4.120 -0.000 0.000 0.247 224 V C 3.172 179.210 176.094 -0.092 0.000 1.051 224 V CA 1.757 64.029 62.300 -0.046 0.000 1.036 224 V CB -1.479 30.320 31.823 -0.040 0.000 0.654 224 V HN 0.693 nan 8.190 nan 0.000 0.451 225 A N -1.005 121.820 122.820 0.008 0.000 1.898 225 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 225 A C 2.143 179.715 177.584 -0.021 0.000 1.181 225 A CA 1.952 54.015 52.037 0.043 0.000 0.620 225 A CB -0.809 18.215 19.000 0.039 0.000 0.819 225 A HN 0.639 nan 8.150 nan 0.000 0.442 226 Y N 0.660 120.903 120.300 -0.095 0.000 2.081 226 Y HA -0.344 4.206 4.550 -0.000 0.000 0.280 226 Y C 2.512 178.314 175.900 -0.163 0.000 1.163 226 Y CA 2.553 60.594 58.100 -0.098 0.000 1.135 226 Y CB -0.578 37.843 38.460 -0.065 0.000 0.970 226 Y HN 0.445 nan 8.280 nan 0.000 0.498 227 Q N -0.952 118.734 119.800 -0.191 0.000 2.077 227 Q HA -0.275 4.065 4.340 -0.000 0.000 0.206 227 Q C 2.001 177.441 176.000 -0.935 0.000 0.989 227 Q CA 2.166 57.714 55.803 -0.425 0.000 0.853 227 Q CB -0.402 28.208 28.738 -0.214 0.000 0.907 227 Q HN 0.708 nan 8.270 nan 0.000 0.418 228 H N -0.893 117.567 119.070 -1.017 0.000 2.252 228 H HA -0.189 4.367 4.556 -0.000 0.000 0.292 228 H C 2.131 177.168 175.328 -0.484 0.000 1.082 228 H CA 1.845 57.385 56.048 -0.846 0.000 1.229 228 H CB -0.170 29.314 29.762 -0.463 0.000 1.353 228 H HN 0.028 nan 8.280 nan 0.000 0.488 229 V N -0.032 119.720 119.914 -0.270 0.000 2.261 229 V HA -0.221 3.898 4.120 -0.000 0.000 0.246 229 V C 2.343 178.265 176.094 -0.286 0.000 1.047 229 V CA 2.144 64.297 62.300 -0.246 0.000 1.015 229 V CB -0.289 31.402 31.823 -0.218 0.000 0.642 229 V HN 0.238 nan 8.190 nan 0.000 0.446 230 R N -0.380 119.827 120.500 -0.490 0.000 2.175 230 R HA 0.165 4.505 4.340 -0.000 0.000 0.202 230 R C 1.014 177.126 176.300 -0.314 0.000 1.018 230 R CA 0.513 56.318 56.100 -0.492 0.000 1.029 230 R CB 0.189 29.963 30.300 -0.876 0.000 0.959 230 R HN 0.588 nan 8.270 nan 0.000 0.480 231 E N 0.306 120.331 120.200 -0.292 0.000 2.250 231 E HA 0.124 4.474 4.350 -0.000 0.000 0.269 231 E C -1.088 175.620 176.600 0.181 0.000 1.018 231 E CA -0.747 55.654 56.400 0.002 0.000 0.873 231 E CB 1.021 30.799 29.700 0.130 0.000 1.134 231 E HN 0.060 nan 8.360 nan 0.000 0.403 232 D N 1.691 122.214 120.400 0.205 0.000 2.255 232 D HA 0.223 4.863 4.640 -0.000 0.000 0.249 232 D C -2.333 174.081 176.300 0.191 0.000 1.078 232 D CA -1.766 52.352 54.000 0.198 0.000 0.896 232 D CB 1.099 41.959 40.800 0.100 0.000 1.194 232 D HN 0.048 nan 8.370 nan 0.000 0.429 233 P HA 0.249 nan 4.420 nan 0.000 0.275 233 P C -0.309 176.918 177.300 -0.121 0.000 1.227 233 P CA -0.234 62.729 63.100 -0.227 0.000 0.781 233 P CB 0.593 32.223 31.700 -0.117 0.000 0.906 234 I N 4.564 125.030 120.570 -0.172 0.000 2.471 234 I HA 0.138 4.308 4.170 -0.000 0.000 0.286 234 I C -1.852 174.315 176.117 0.083 0.000 1.079 234 I CA -2.134 59.154 61.300 -0.021 0.000 1.398 234 I CB 0.162 38.154 38.000 -0.014 0.000 1.403 234 I HN 0.161 nan 8.210 nan 0.000 0.530 235 P HA -0.023 nan 4.420 nan 0.000 0.256 235 P C -1.992 175.302 177.300 -0.010 0.000 1.173 235 P CA -0.669 62.450 63.100 0.032 0.000 0.768 235 P CB 0.006 31.710 31.700 0.008 0.000 0.758 236 P HA -0.217 nan 4.420 nan 0.000 0.216 236 P C 1.407 178.575 177.300 -0.220 0.000 1.150 236 P CA 1.681 64.567 63.100 -0.356 0.000 0.843 236 P CB -0.206 31.242 31.700 -0.420 0.000 0.787 237 S N -0.718 114.904 115.700 -0.130 0.000 2.428 237 S HA 0.036 4.506 4.470 -0.000 0.000 0.230 237 S C 1.775 176.337 174.600 -0.064 0.000 1.014 237 S CA 0.725 58.864 58.200 -0.101 0.000 0.957 237 S CB -1.107 62.041 63.200 -0.087 0.000 0.784 237 S HN 0.112 nan 8.310 nan 0.000 0.499 238 A N 0.934 123.727 122.820 -0.045 0.000 2.412 238 A HA 0.417 4.736 4.320 -0.000 0.000 0.253 238 A C 1.705 179.284 177.584 -0.008 0.000 1.334 238 A CA -0.474 51.551 52.037 -0.020 0.000 0.929 238 A CB -0.228 18.766 19.000 -0.010 0.000 0.983 238 A HN 0.387 nan 8.150 nan 0.000 0.508 239 R N -1.357 119.134 120.500 -0.016 0.000 2.573 239 R HA 0.191 4.531 4.340 -0.000 0.000 0.224 239 R C -0.271 176.065 176.300 0.061 0.000 0.904 239 R CA 0.149 56.252 56.100 0.006 0.000 0.995 239 R CB 0.543 30.833 30.300 -0.018 0.000 1.430 239 R HN 0.708 nan 8.270 nan 0.000 0.631 240 H N 0.462 119.477 119.070 -0.092 0.000 3.026 240 H HA 0.303 4.858 4.556 -0.000 0.000 0.352 240 H C -0.919 174.366 175.328 -0.071 0.000 1.090 240 H CA 0.011 56.013 56.048 -0.076 0.000 1.268 240 H CB 1.996 31.707 29.762 -0.086 0.000 1.816 240 H HN 0.165 nan 8.280 nan 0.000 0.518 241 E N 1.361 121.446 120.200 -0.192 0.000 2.447 241 E HA 0.292 4.642 4.350 -0.000 0.000 0.259 241 E C 1.155 177.533 176.600 -0.371 0.000 1.196 241 E CA 0.131 56.391 56.400 -0.233 0.000 0.995 241 E CB -0.202 29.420 29.700 -0.131 0.000 0.974 241 E HN 1.162 nan 8.360 nan 0.000 0.465 242 G N -0.793 107.876 108.800 -0.218 0.000 2.246 242 G HA2 0.015 3.975 3.960 -0.000 0.000 0.273 242 G HA3 0.015 3.975 3.960 -0.000 0.000 0.273 242 G C -0.242 174.549 174.900 -0.181 0.000 1.055 242 G CA 0.438 45.425 45.100 -0.188 0.000 0.851 242 G HN 0.775 nan 8.290 nan 0.000 0.500 243 L N 0.949 122.077 121.223 -0.158 0.000 2.356 243 L HA 0.700 5.040 4.340 -0.000 0.000 0.277 243 L C 0.935 177.749 176.870 -0.093 0.000 0.996 243 L CA -0.742 54.020 54.840 -0.130 0.000 0.822 243 L CB 1.624 43.597 42.059 -0.144 0.000 1.256 243 L HN 0.509 nan 8.230 nan 0.000 0.413 244 S N 1.999 117.652 115.700 -0.078 0.000 2.584 244 S HA 0.436 4.906 4.470 -0.000 0.000 0.270 244 S C 1.397 175.971 174.600 -0.044 0.000 1.346 244 S CA 0.157 58.323 58.200 -0.057 0.000 1.018 244 S CB 1.080 64.248 63.200 -0.052 0.000 0.899 244 S HN 0.763 nan 8.310 nan 0.000 0.542 245 A N 2.075 124.876 122.820 -0.032 0.000 1.865 245 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 245 A C 1.743 179.321 177.584 -0.011 0.000 1.191 245 A CA 2.025 54.050 52.037 -0.020 0.000 0.623 245 A CB -1.417 17.574 19.000 -0.015 0.000 0.826 245 A HN 0.898 nan 8.150 nan 0.000 0.444 246 D N -0.925 119.470 120.400 -0.008 0.000 2.269 246 D HA -0.052 4.588 4.640 -0.000 0.000 0.208 246 D C 1.742 178.047 176.300 0.009 0.000 0.963 246 D CA 0.834 54.837 54.000 0.006 0.000 0.864 246 D CB -0.155 40.649 40.800 0.008 0.000 0.936 246 D HN 0.374 nan 8.370 nan 0.000 0.505 247 L N 0.584 121.800 121.223 -0.012 0.000 2.027 247 L HA -0.097 4.243 4.340 -0.000 0.000 0.206 247 L C 1.320 178.187 176.870 -0.005 0.000 1.074 247 L CA 1.829 56.657 54.840 -0.019 0.000 0.745 247 L CB -0.478 41.551 42.059 -0.051 0.000 0.898 247 L HN -0.193 nan 8.230 nan 0.000 0.433 248 D N 0.295 120.687 120.400 -0.014 0.000 2.104 248 D HA -0.195 4.445 4.640 -0.000 0.000 0.194 248 D C 2.269 178.583 176.300 0.024 0.000 0.994 248 D CA 1.678 55.675 54.000 -0.004 0.000 0.830 248 D CB -0.402 40.389 40.800 -0.015 0.000 0.959 248 D HN 0.510 nan 8.370 nan 0.000 0.452 249 A N 0.551 123.385 122.820 0.024 0.000 1.896 249 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 249 A C 2.565 180.194 177.584 0.075 0.000 1.206 249 A CA 2.254 54.312 52.037 0.036 0.000 0.647 249 A CB -1.024 17.996 19.000 0.033 0.000 0.828 249 A HN 0.177 nan 8.150 nan 0.000 0.455 250 V N -0.273 119.708 119.914 0.112 0.000 2.237 250 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 250 V C 2.605 178.816 176.094 0.196 0.000 1.046 250 V CA 2.066 64.496 62.300 0.216 0.000 1.007 250 V CB -1.111 30.799 31.823 0.145 0.000 0.638 250 V HN 0.423 nan 8.190 nan 0.000 0.445 251 V N -0.369 119.607 119.914 0.105 0.000 2.282 251 V HA -0.276 3.844 4.120 -0.000 0.000 0.249 251 V C 2.406 178.560 176.094 0.101 0.000 1.057 251 V CA 1.789 64.147 62.300 0.097 0.000 1.032 251 V CB -0.822 31.043 31.823 0.069 0.000 0.645 251 V HN 0.394 nan 8.190 nan 0.000 0.447 252 L N 0.068 121.340 121.223 0.081 0.000 2.093 252 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 252 L C 2.455 179.351 176.870 0.042 0.000 1.085 252 L CA 2.096 56.971 54.840 0.060 0.000 0.755 252 L CB -1.104 40.982 42.059 0.045 0.000 0.904 252 L HN 0.440 nan 8.230 nan 0.000 0.435 253 K N -0.357 120.063 120.400 0.035 0.000 2.103 253 K HA -0.163 4.156 4.320 -0.000 0.000 0.207 253 K C 2.028 178.627 176.600 -0.001 0.000 1.048 253 K CA 1.446 57.687 56.287 -0.075 0.000 0.930 253 K CB 0.027 32.329 32.500 -0.331 0.000 0.716 253 K HN 0.292 nan 8.250 nan 0.000 0.444 254 A N 0.789 123.699 122.820 0.149 0.000 1.902 254 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 254 A C 1.724 179.312 177.584 0.008 0.000 1.181 254 A CA 1.140 53.273 52.037 0.161 0.000 0.623 254 A CB -0.397 18.692 19.000 0.149 0.000 0.818 254 A HN 0.327 nan 8.150 nan 0.000 0.443 255 L N 0.190 121.362 121.223 -0.084 0.000 2.672 255 L HA 0.257 4.597 4.340 -0.000 0.000 0.236 255 L C 0.950 177.901 176.870 0.135 0.000 1.186 255 L CA -0.335 54.343 54.840 -0.271 0.000 0.977 255 L CB -0.587 41.354 42.059 -0.196 0.000 1.203 255 L HN 0.338 nan 8.230 nan 0.000 0.448 256 A N 0.313 123.237 122.820 0.173 0.000 2.488 256 A HA 0.142 4.462 4.320 -0.000 0.000 0.249 256 A C 1.245 178.978 177.584 0.248 0.000 1.083 256 A CA -0.252 51.884 52.037 0.166 0.000 0.768 256 A CB 0.453 19.498 19.000 0.075 0.000 1.017 256 A HN 0.138 nan 8.150 nan 0.000 0.496 257 K N 1.782 122.285 120.400 0.173 0.000 2.032 257 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 257 K C 0.859 177.478 176.600 0.031 0.000 1.048 257 K CA 1.058 57.408 56.287 0.106 0.000 0.927 257 K CB -0.414 32.115 32.500 0.048 0.000 0.712 257 K HN 0.827 nan 8.250 nan 0.000 0.441 258 N N 1.314 120.030 118.700 0.027 0.000 2.488 258 N HA 0.016 4.756 4.740 -0.000 0.000 0.274 258 N C -2.164 173.353 175.510 0.010 0.000 1.111 258 N CA -1.382 51.668 53.050 -0.000 0.000 0.974 258 N CB 1.760 40.244 38.487 -0.005 0.000 1.089 258 N HN -0.215 nan 8.380 nan 0.000 0.465 259 P HA -0.068 nan 4.420 nan 0.000 0.218 259 P C 0.164 177.465 177.300 0.001 0.000 1.149 259 P CA 1.332 64.433 63.100 0.002 0.000 0.817 259 P CB 0.315 32.002 31.700 -0.021 0.000 0.785 260 E N -1.121 119.073 120.200 -0.010 0.000 2.358 260 E HA -0.058 4.292 4.350 -0.000 0.000 0.195 260 E C 1.343 177.927 176.600 -0.027 0.000 1.010 260 E CA 0.525 56.916 56.400 -0.015 0.000 0.856 260 E CB -0.836 28.854 29.700 -0.016 0.000 0.795 260 E HN 0.257 nan 8.360 nan 0.000 0.504 261 N N 0.531 119.216 118.700 -0.024 0.000 2.463 261 N HA 0.028 4.768 4.740 -0.000 0.000 0.181 261 N C 0.345 175.809 175.510 -0.076 0.000 1.078 261 N CA 0.301 53.324 53.050 -0.044 0.000 0.902 261 N CB 0.213 38.688 38.487 -0.021 0.000 0.970 261 N HN 0.050 nan 8.380 nan 0.000 0.451 262 R N -0.452 120.026 120.500 -0.036 0.000 2.652 262 R HA 0.216 4.556 4.340 -0.000 0.000 0.272 262 R C -0.235 176.002 176.300 -0.105 0.000 1.162 262 R CA -0.434 55.646 56.100 -0.035 0.000 1.199 262 R CB 0.172 30.526 30.300 0.090 0.000 1.166 262 R HN 0.046 nan 8.270 nan 0.000 0.597 263 Y N 0.986 121.306 120.300 0.033 0.000 2.397 263 Y HA -0.055 4.495 4.550 -0.000 0.000 0.335 263 Y C 1.398 177.303 175.900 0.008 0.000 1.213 263 Y CA 0.264 58.376 58.100 0.020 0.000 1.391 263 Y CB 0.706 39.180 38.460 0.022 0.000 1.293 263 Y HN 0.414 nan 8.280 nan 0.000 0.557 264 Q N 0.663 120.560 119.800 0.163 0.000 2.402 264 Q HA 0.067 4.407 4.340 -0.000 0.000 0.206 264 Q C 0.359 176.381 176.000 0.036 0.000 0.919 264 Q CA 0.635 56.480 55.803 0.070 0.000 0.923 264 Q CB 0.236 29.000 28.738 0.044 0.000 1.048 264 Q HN 0.792 nan 8.270 nan 0.000 0.515 265 T N -4.487 110.106 114.554 0.065 0.000 2.896 265 T HA 0.682 5.032 4.350 -0.000 0.000 0.297 265 T C 0.793 175.511 174.700 0.029 0.000 1.108 265 T CA -0.221 61.890 62.100 0.018 0.000 1.004 265 T CB 1.835 70.725 68.868 0.036 0.000 1.159 265 T HN -0.069 nan 8.240 nan 0.000 0.499 266 A N 1.428 124.268 122.820 0.033 0.000 1.940 266 A HA 0.215 4.535 4.320 -0.000 0.000 0.219 266 A C 2.554 180.136 177.584 -0.004 0.000 1.176 266 A CA 2.161 54.219 52.037 0.036 0.000 0.631 266 A CB -1.500 17.570 19.000 0.117 0.000 0.814 266 A HN 1.406 nan 8.150 nan 0.000 0.446 267 A N -0.266 122.573 122.820 0.031 0.000 1.865 267 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 267 A C 2.075 179.651 177.584 -0.013 0.000 1.191 267 A CA 1.941 53.992 52.037 0.022 0.000 0.623 267 A CB -0.697 18.333 19.000 0.050 0.000 0.826 267 A HN 0.670 nan 8.150 nan 0.000 0.444 268 E N -0.820 119.385 120.200 0.009 0.000 2.118 268 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 268 E C 1.976 178.492 176.600 -0.141 0.000 0.992 268 E CA 1.592 58.013 56.400 0.035 0.000 0.804 268 E CB -0.204 29.580 29.700 0.141 0.000 0.741 268 E HN 0.678 nan 8.360 nan 0.000 0.458 269 M N 1.172 120.550 119.600 -0.371 0.000 2.091 269 M HA -0.222 4.258 4.480 -0.000 0.000 0.259 269 M C 2.329 178.313 176.300 -0.526 0.000 1.076 269 M CA 2.378 57.102 55.300 -0.958 0.000 1.111 269 M CB -0.208 32.038 32.600 -0.590 0.000 1.291 269 M HN -0.016 nan 8.290 nan 0.000 0.417 270 R N 0.758 121.110 120.500 -0.246 0.000 2.159 270 R HA -0.015 4.325 4.340 -0.000 0.000 0.237 270 R C 2.018 178.267 176.300 -0.086 0.000 1.131 270 R CA 1.388 57.411 56.100 -0.129 0.000 0.982 270 R CB -1.486 28.783 30.300 -0.052 0.000 0.868 270 R HN 0.491 nan 8.270 nan 0.000 0.453 271 A N 2.084 124.854 122.820 -0.082 0.000 1.869 271 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 271 A C 1.742 179.315 177.584 -0.018 0.000 1.203 271 A CA 2.185 54.206 52.037 -0.026 0.000 0.638 271 A CB -0.855 18.147 19.000 0.003 0.000 0.831 271 A HN 0.363 nan 8.150 nan 0.000 0.450 272 D N -0.664 119.706 120.400 -0.050 0.000 2.178 272 D HA -0.050 4.590 4.640 -0.000 0.000 0.202 272 D C 1.895 178.184 176.300 -0.019 0.000 0.974 272 D CA 0.668 54.672 54.000 0.006 0.000 0.841 272 D CB -0.250 40.621 40.800 0.120 0.000 0.953 272 D HN 0.431 nan 8.370 nan 0.000 0.478 273 L N -0.125 121.053 121.223 -0.076 0.000 2.017 273 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 273 L C 2.239 179.117 176.870 0.013 0.000 1.073 273 L CA 0.793 55.604 54.840 -0.049 0.000 0.745 273 L CB -0.047 41.972 42.059 -0.066 0.000 0.894 273 L HN -0.019 nan 8.230 nan 0.000 0.432 274 V N -1.132 118.818 119.914 0.060 0.000 2.951 274 V HA -0.118 4.002 4.120 -0.000 0.000 0.255 274 V C 2.208 178.368 176.094 0.111 0.000 1.088 274 V CA 0.987 63.377 62.300 0.151 0.000 1.109 274 V CB -0.608 31.275 31.823 0.101 0.000 0.724 274 V HN 0.362 nan 8.190 nan 0.000 0.471 275 R N -0.362 120.173 120.500 0.058 0.000 2.328 275 R HA 0.008 4.348 4.340 -0.000 0.000 0.207 275 R C 1.791 178.119 176.300 0.046 0.000 1.056 275 R CA 0.574 56.704 56.100 0.050 0.000 1.016 275 R CB -0.022 30.304 30.300 0.044 0.000 0.872 275 R HN 0.391 nan 8.270 nan 0.000 0.471 276 V N -0.483 119.452 119.914 0.035 0.000 3.263 276 V HA -0.024 4.096 4.120 -0.000 0.000 0.248 276 V C 1.181 177.270 176.094 -0.007 0.000 1.145 276 V CA 0.243 62.543 62.300 0.001 0.000 1.107 276 V CB -0.250 31.553 31.823 -0.032 0.000 0.797 276 V HN 0.295 nan 8.190 nan 0.000 0.467 277 H N 0.000 119.066 119.070 -0.007 0.000 2.539 277 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 277 H CA 0.000 56.043 56.048 -0.009 0.000 1.023 277 H CB 0.000 29.756 29.762 -0.009 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496