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 2ekz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELWLVRHGE TLWNREGRLL GWTDLPLTAE GEAQARRLKG ALPSLPAFSS DATA SEQUENCE DMLRARRTAE LAGFSPRLYP ELREIHFGAL EGALWETLDP RYKEALLRFQ DATA SEQUENCE GFHPPGGESL SAFQERVFRF LEGLKAPAVL FTHGGVVRAV LRALGEDGLV DATA SEQUENCE PPGSAVAVDW PRRVLVRLAL D 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.368 176.300 0.114 0.000 1.140 1 M CA 0.000 55.356 55.300 0.094 0.000 0.988 1 M CB 0.000 32.670 32.600 0.116 0.000 1.302 2 E N 4.897 125.159 120.200 0.102 0.000 2.328 2 E HA 0.448 4.795 4.350 -0.005 0.000 0.265 2 E C -1.582 175.109 176.600 0.151 0.000 1.057 2 E CA 0.146 56.611 56.400 0.108 0.000 0.916 2 E CB 0.491 30.284 29.700 0.156 0.000 0.993 2 E HN 0.737 nan 8.360 nan 0.000 0.446 3 L N 5.177 126.449 121.223 0.082 0.000 2.410 3 L HA 0.434 4.771 4.340 -0.005 0.000 0.270 3 L C -1.192 175.686 176.870 0.013 0.000 0.983 3 L CA -0.996 53.909 54.840 0.109 0.000 0.822 3 L CB 1.374 43.459 42.059 0.043 0.000 1.285 3 L HN 0.597 nan 8.230 nan 0.000 0.409 4 W N 4.383 125.647 121.300 -0.061 0.000 2.329 4 W HA 0.592 5.250 4.660 -0.002 0.000 0.312 4 W C -0.895 175.516 176.519 -0.178 0.000 1.054 4 W CA -0.301 56.978 57.345 -0.109 0.000 1.245 4 W CB 1.178 30.558 29.460 -0.133 0.000 1.255 4 W HN 0.143 nan 8.180 nan 0.000 0.436 5 L N 4.264 125.478 121.223 -0.016 0.000 2.295 5 L HA 0.607 4.944 4.340 -0.005 0.000 0.285 5 L C -0.143 176.666 176.870 -0.102 0.000 1.035 5 L CA -0.769 54.022 54.840 -0.081 0.000 0.806 5 L CB 1.118 43.134 42.059 -0.073 0.000 1.214 5 L HN 0.050 nan 8.230 nan 0.000 0.426 6 V N 3.288 123.086 119.914 -0.193 0.000 2.495 6 V HA 0.479 4.595 4.120 -0.005 0.000 0.298 6 V C 0.034 176.084 176.094 -0.072 0.000 1.031 6 V CA -0.809 61.395 62.300 -0.159 0.000 0.871 6 V CB 1.775 33.383 31.823 -0.358 0.000 0.988 6 V HN 0.686 nan 8.190 nan 0.000 0.432 7 R N 3.263 123.730 120.500 -0.055 0.000 2.265 7 R HA 0.346 4.683 4.340 -0.005 0.000 0.314 7 R C 0.167 176.404 176.300 -0.104 0.000 1.053 7 R CA -0.597 55.429 56.100 -0.123 0.000 0.931 7 R CB 0.524 30.741 30.300 -0.139 0.000 1.024 7 R HN 1.001 nan 8.270 nan 0.000 0.457 8 H N 1.891 120.951 119.070 -0.016 0.000 2.913 8 H HA 0.190 4.743 4.556 -0.006 0.000 0.365 8 H C 0.576 175.915 175.328 0.019 0.000 1.155 8 H CA 0.031 56.079 56.048 -0.000 0.000 1.417 8 H CB 0.220 29.921 29.762 -0.102 0.000 1.386 8 H HN 0.734 nan 8.280 nan 0.000 0.614 9 G N 0.533 109.480 108.800 0.244 0.000 2.699 9 G HA2 0.161 4.118 3.960 -0.005 0.000 0.246 9 G HA3 0.161 4.118 3.960 -0.005 0.000 0.246 9 G C -0.495 174.555 174.900 0.250 0.000 1.219 9 G CA -0.317 44.887 45.100 0.172 0.000 0.866 9 G HN 0.984 nan 8.290 nan 0.000 0.572 10 E N -1.246 119.041 120.200 0.145 0.000 2.390 10 E HA 0.425 4.772 4.350 -0.005 0.000 0.261 10 E C 0.326 177.000 176.600 0.123 0.000 1.076 10 E CA -0.272 56.215 56.400 0.144 0.000 0.905 10 E CB 0.663 30.419 29.700 0.092 0.000 0.984 10 E HN 0.493 nan 8.360 nan 0.000 0.427 11 T N -0.561 114.071 114.554 0.130 0.000 2.927 11 T HA 0.285 4.632 4.350 -0.005 0.000 0.286 11 T C 1.102 175.858 174.700 0.094 0.000 1.040 11 T CA -0.978 61.160 62.100 0.063 0.000 1.010 11 T CB 0.654 69.531 68.868 0.015 0.000 1.177 11 T HN 0.505 nan 8.240 nan 0.000 0.546 12 L N -0.887 120.374 121.223 0.062 0.000 2.131 12 L HA -0.015 4.321 4.340 -0.005 0.000 0.210 12 L C 2.080 179.142 176.870 0.320 0.000 1.092 12 L CA 1.232 56.161 54.840 0.148 0.000 0.759 12 L CB -0.395 41.739 42.059 0.126 0.000 0.903 12 L HN 0.678 nan 8.230 nan 0.000 0.435 13 W N 0.173 121.505 121.300 0.052 0.000 2.721 13 W HA -0.097 4.560 4.660 -0.005 0.000 0.245 13 W C 2.284 178.831 176.519 0.046 0.000 1.276 13 W CA 0.556 57.931 57.345 0.050 0.000 1.342 13 W CB -1.134 28.362 29.460 0.060 0.000 1.135 13 W HN 0.302 nan 8.180 nan 0.000 0.654 14 N N 1.313 120.166 118.700 0.256 0.000 2.109 14 N HA -0.166 4.571 4.740 -0.005 0.000 0.188 14 N C 2.053 177.622 175.510 0.098 0.000 1.034 14 N CA 2.135 55.274 53.050 0.149 0.000 0.846 14 N CB -0.284 38.276 38.487 0.121 0.000 1.010 14 N HN 0.211 nan 8.380 nan 0.000 0.425 15 R N 0.206 120.769 120.500 0.105 0.000 2.115 15 R HA 0.043 4.380 4.340 -0.005 0.000 0.226 15 R C 1.322 177.661 176.300 0.066 0.000 1.100 15 R CA 1.363 57.506 56.100 0.072 0.000 0.980 15 R CB -0.474 29.870 30.300 0.072 0.000 0.875 15 R HN 0.318 nan 8.270 nan 0.000 0.445 16 E N 0.591 120.846 120.200 0.092 0.000 2.427 16 E HA 0.041 4.388 4.350 -0.005 0.000 0.196 16 E C 0.391 176.982 176.600 -0.014 0.000 1.028 16 E CA 0.356 56.782 56.400 0.042 0.000 0.864 16 E CB 0.197 29.931 29.700 0.057 0.000 0.813 16 E HN 0.659 nan 8.360 nan 0.000 0.514 17 G N 2.300 111.106 108.800 0.009 0.000 2.314 17 G HA2 -0.321 3.636 3.960 -0.005 0.000 0.292 17 G HA3 -0.321 3.636 3.960 -0.005 0.000 0.292 17 G C -0.246 174.620 174.900 -0.058 0.000 1.059 17 G CA 0.292 45.390 45.100 -0.004 0.000 0.982 17 G HN 0.115 nan 8.290 nan 0.000 0.505 18 R N -0.969 119.442 120.500 -0.149 0.000 2.637 18 R HA 0.577 4.914 4.340 -0.005 0.000 0.291 18 R C 0.688 176.882 176.300 -0.177 0.000 0.963 18 R CA -1.055 54.834 56.100 -0.353 0.000 0.901 18 R CB 1.338 31.018 30.300 -1.032 0.000 1.160 18 R HN 0.220 nan 8.270 nan 0.000 0.457 19 L N 3.583 124.650 121.223 -0.260 0.000 2.462 19 L HA 0.123 4.460 4.340 -0.005 0.000 0.272 19 L C -0.401 176.483 176.870 0.024 0.000 1.166 19 L CA -0.112 54.516 54.840 -0.353 0.000 0.880 19 L CB 0.244 41.747 42.059 -0.926 0.000 1.142 19 L HN 0.300 nan 8.230 nan 0.000 0.473 20 L N 3.884 125.292 121.223 0.308 0.000 2.345 20 L HA 0.595 4.932 4.340 -0.005 0.000 0.274 20 L C 0.197 177.443 176.870 0.627 0.000 0.999 20 L CA 0.274 55.455 54.840 0.569 0.000 0.849 20 L CB 1.227 43.611 42.059 0.542 0.000 1.220 20 L HN 0.555 nan 8.230 nan 0.000 0.422 21 G N 2.916 112.108 108.800 0.654 0.000 2.583 21 G HA2 0.034 3.991 3.960 -0.005 0.000 0.214 21 G HA3 0.034 3.991 3.960 -0.005 0.000 0.214 21 G C -0.094 175.078 174.900 0.452 0.000 2.072 21 G CA 0.064 45.449 45.100 0.475 0.000 0.745 21 G HN 0.580 nan 8.290 nan 0.000 0.762 22 W N 2.272 123.639 121.300 0.112 0.000 3.256 22 W HA 0.394 5.051 4.660 -0.005 0.000 0.269 22 W C 0.608 177.142 176.519 0.027 0.000 1.310 22 W CA -0.750 56.592 57.345 -0.006 0.000 1.673 22 W CB -0.896 28.477 29.460 -0.145 0.000 1.115 22 W HN -0.052 nan 8.180 nan 0.000 0.686 23 T N 1.090 115.826 114.554 0.304 0.000 2.888 23 T HA -0.022 4.325 4.350 -0.005 0.000 0.301 23 T C -0.353 174.370 174.700 0.039 0.000 1.001 23 T CA 0.200 62.397 62.100 0.161 0.000 1.147 23 T CB 0.804 69.775 68.868 0.172 0.000 0.931 23 T HN -0.183 nan 8.240 nan 0.000 0.541 24 D N 3.867 124.252 120.400 -0.026 0.000 2.456 24 D HA 0.358 4.995 4.640 -0.005 0.000 0.219 24 D C -0.510 175.703 176.300 -0.145 0.000 1.126 24 D CA -0.256 53.700 54.000 -0.073 0.000 0.890 24 D CB 0.044 40.808 40.800 -0.061 0.000 1.025 24 D HN 0.327 nan 8.370 nan 0.000 0.511 25 L N 4.646 125.750 121.223 -0.198 0.000 2.334 25 L HA 0.622 4.959 4.340 -0.005 0.000 0.273 25 L C -1.912 174.847 176.870 -0.184 0.000 1.013 25 L CA -1.962 52.725 54.840 -0.256 0.000 0.816 25 L CB 1.911 43.708 42.059 -0.436 0.000 1.278 25 L HN 0.284 nan 8.230 nan 0.000 0.431 26 P HA 0.261 nan 4.420 nan 0.000 0.278 26 P C -0.787 176.457 177.300 -0.093 0.000 1.258 26 P CA -0.589 62.444 63.100 -0.112 0.000 0.811 26 P CB 1.141 32.789 31.700 -0.087 0.000 1.063 27 L N 0.593 121.775 121.223 -0.068 0.000 2.452 27 L HA 0.210 4.547 4.340 -0.005 0.000 0.267 27 L C 1.657 178.517 176.870 -0.016 0.000 1.188 27 L CA -0.131 54.691 54.840 -0.029 0.000 0.821 27 L CB 0.150 42.200 42.059 -0.015 0.000 1.102 27 L HN 0.524 nan 8.230 nan 0.000 0.470 28 T N -1.443 113.116 114.554 0.008 0.000 2.810 28 T HA 0.402 4.749 4.350 -0.005 0.000 0.277 28 T C 1.102 175.809 174.700 0.012 0.000 0.973 28 T CA -0.174 61.933 62.100 0.011 0.000 0.949 28 T CB 1.322 70.206 68.868 0.027 0.000 1.075 28 T HN 0.611 nan 8.240 nan 0.000 0.537 29 A N 0.102 122.929 122.820 0.012 0.000 1.908 29 A HA -0.071 4.246 4.320 -0.005 0.000 0.218 29 A C 2.253 179.848 177.584 0.017 0.000 1.181 29 A CA 2.052 54.096 52.037 0.011 0.000 0.627 29 A CB -1.282 17.724 19.000 0.010 0.000 0.818 29 A HN 0.946 nan 8.150 nan 0.000 0.445 30 E N 0.137 120.351 120.200 0.023 0.000 2.150 30 E HA -0.037 4.309 4.350 -0.005 0.000 0.193 30 E C 1.935 178.556 176.600 0.035 0.000 0.985 30 E CA 1.418 57.834 56.400 0.028 0.000 0.814 30 E CB -0.804 28.915 29.700 0.031 0.000 0.752 30 E HN 0.412 nan 8.360 nan 0.000 0.466 31 G N 0.400 109.223 108.800 0.039 0.000 2.422 31 G HA2 -0.259 3.697 3.960 -0.005 0.000 0.218 31 G HA3 -0.259 3.697 3.960 -0.005 0.000 0.218 31 G C 1.372 176.298 174.900 0.043 0.000 1.146 31 G CA 0.778 45.908 45.100 0.051 0.000 0.769 31 G HN 0.355 nan 8.290 nan 0.000 0.547 32 E N 0.571 120.786 120.200 0.025 0.000 2.152 32 E HA 0.042 4.389 4.350 -0.005 0.000 0.192 32 E C 2.908 179.522 176.600 0.022 0.000 0.983 32 E CA 0.557 56.967 56.400 0.016 0.000 0.818 32 E CB -0.117 29.585 29.700 0.003 0.000 0.758 32 E HN 0.409 nan 8.360 nan 0.000 0.467 33 A N 1.670 124.505 122.820 0.024 0.000 1.877 33 A HA -0.258 4.059 4.320 -0.005 0.000 0.216 33 A C 2.103 179.707 177.584 0.034 0.000 1.186 33 A CA 1.412 53.464 52.037 0.025 0.000 0.620 33 A CB -0.465 18.548 19.000 0.023 0.000 0.822 33 A HN 0.167 nan 8.150 nan 0.000 0.443 34 Q N -0.508 119.317 119.800 0.042 0.000 2.084 34 Q HA -0.115 4.222 4.340 -0.005 0.000 0.202 34 Q C 2.414 178.454 176.000 0.067 0.000 0.978 34 Q CA 1.439 57.273 55.803 0.052 0.000 0.844 34 Q CB -0.436 28.336 28.738 0.056 0.000 0.898 34 Q HN 0.679 nan 8.270 nan 0.000 0.426 35 A N 1.468 124.328 122.820 0.067 0.000 1.902 35 A HA -0.199 4.118 4.320 -0.005 0.000 0.217 35 A C 2.032 179.660 177.584 0.073 0.000 1.181 35 A CA 1.321 53.406 52.037 0.081 0.000 0.623 35 A CB -0.413 18.619 19.000 0.053 0.000 0.818 35 A HN 0.207 nan 8.150 nan 0.000 0.443 36 R N -0.756 119.771 120.500 0.046 0.000 2.120 36 R HA -0.064 4.273 4.340 -0.005 0.000 0.234 36 R C 2.237 178.564 176.300 0.045 0.000 1.123 36 R CA 1.281 57.403 56.100 0.035 0.000 0.975 36 R CB -0.288 30.023 30.300 0.019 0.000 0.866 36 R HN 0.466 nan 8.270 nan 0.000 0.446 37 R N 0.548 121.078 120.500 0.050 0.000 2.237 37 R HA -0.043 4.294 4.340 -0.005 0.000 0.219 37 R C 2.018 178.359 176.300 0.069 0.000 1.080 37 R CA 0.728 56.858 56.100 0.050 0.000 0.995 37 R CB -0.127 30.201 30.300 0.047 0.000 0.875 37 R HN 0.252 nan 8.270 nan 0.000 0.462 38 L N 0.541 121.822 121.223 0.098 0.000 2.313 38 L HA -0.019 4.318 4.340 -0.005 0.000 0.214 38 L C 1.104 178.057 176.870 0.140 0.000 1.119 38 L CA 0.472 55.394 54.840 0.136 0.000 0.809 38 L CB -0.157 42.024 42.059 0.204 0.000 0.933 38 L HN 0.024 nan 8.230 nan 0.000 0.449 39 K N 0.596 121.058 120.400 0.104 0.000 2.447 39 K HA 0.122 4.439 4.320 -0.005 0.000 0.281 39 K C 1.031 177.644 176.600 0.022 0.000 1.031 39 K CA 0.872 57.192 56.287 0.056 0.000 1.019 39 K CB 0.305 32.809 32.500 0.008 0.000 0.918 39 K HN 0.222 nan 8.250 nan 0.000 0.476 40 G N 2.467 111.265 108.800 -0.004 0.000 2.176 40 G HA2 -0.323 3.633 3.960 -0.005 0.000 0.253 40 G HA3 -0.323 3.633 3.960 -0.005 0.000 0.253 40 G C 0.537 175.434 174.900 -0.005 0.000 0.979 40 G CA 0.386 45.474 45.100 -0.020 0.000 0.641 40 G HN 0.766 nan 8.290 nan 0.000 0.530 41 A N -0.724 122.109 122.820 0.022 0.000 2.382 41 A HA 0.766 5.083 4.320 -0.005 0.000 0.228 41 A C 0.818 178.382 177.584 -0.034 0.000 1.217 41 A CA 0.478 52.527 52.037 0.021 0.000 0.923 41 A CB 0.356 19.392 19.000 0.060 0.000 0.979 41 A HN 0.565 nan 8.150 nan 0.000 0.515 42 L N 1.519 122.722 121.223 -0.034 0.000 2.334 42 L HA 0.424 4.761 4.340 -0.005 0.000 0.273 42 L C -2.190 174.547 176.870 -0.222 0.000 1.013 42 L CA -2.324 52.400 54.840 -0.193 0.000 0.816 42 L CB 1.736 43.822 42.059 0.045 0.000 1.278 42 L HN 0.082 nan 8.230 nan 0.000 0.431 43 P HA 0.062 nan 4.420 nan 0.000 0.272 43 P C -0.552 176.714 177.300 -0.057 0.000 1.223 43 P CA -0.387 62.504 63.100 -0.347 0.000 0.784 43 P CB 0.845 32.203 31.700 -0.570 0.000 0.923 44 S N 1.724 117.406 115.700 -0.031 0.000 4.069 44 S HA 0.204 4.671 4.470 -0.005 0.000 0.192 44 S C 0.583 175.225 174.600 0.069 0.000 1.441 44 S CA -0.284 57.933 58.200 0.028 0.000 0.994 44 S CB -1.136 62.033 63.200 -0.052 0.000 1.456 44 S HN 0.279 nan 8.310 nan 0.000 0.458 45 L N 1.352 122.650 121.223 0.125 0.000 2.331 45 L HA 0.539 4.876 4.340 -0.005 0.000 0.268 45 L C -2.259 174.669 176.870 0.097 0.000 1.015 45 L CA -2.909 51.977 54.840 0.076 0.000 0.807 45 L CB 0.319 42.396 42.059 0.031 0.000 1.293 45 L HN 0.066 nan 8.230 nan 0.000 0.451 46 P HA 0.115 nan 4.420 nan 0.000 0.266 46 P C -1.227 175.929 177.300 -0.239 0.000 1.195 46 P CA -0.009 63.033 63.100 -0.097 0.000 0.768 46 P CB 0.665 32.310 31.700 -0.090 0.000 0.838 47 A N 2.721 125.338 122.820 -0.339 0.000 2.350 47 A HA 0.786 5.103 4.320 -0.005 0.000 0.324 47 A C -1.208 176.051 177.584 -0.542 0.000 1.118 47 A CA -0.356 51.499 52.037 -0.303 0.000 0.783 47 A CB 0.549 19.553 19.000 0.007 0.000 1.236 47 A HN 0.360 nan 8.150 nan 0.000 0.457 48 F N 0.429 120.516 119.950 0.228 0.000 2.576 48 F HA 0.766 5.291 4.527 -0.004 0.000 0.313 48 F C 0.516 176.478 175.800 0.269 0.000 1.078 48 F CA -0.386 57.793 58.000 0.298 0.000 0.921 48 F CB 2.591 41.827 39.000 0.392 0.000 1.232 48 F HN 0.556 nan 8.300 nan 0.000 0.459 49 S N 0.551 116.494 115.700 0.404 0.000 2.564 49 S HA 0.568 5.034 4.470 -0.005 0.000 0.274 49 S C -0.767 173.935 174.600 0.170 0.000 1.124 49 S CA -0.614 57.750 58.200 0.274 0.000 0.869 49 S CB 1.591 64.910 63.200 0.198 0.000 1.105 49 S HN 0.812 nan 8.310 nan 0.000 0.472 50 S N 1.134 116.917 115.700 0.139 0.000 2.579 50 S HA 0.118 4.585 4.470 -0.005 0.000 0.275 50 S C 0.916 175.552 174.600 0.059 0.000 1.345 50 S CA 0.431 58.696 58.200 0.108 0.000 1.031 50 S CB 0.274 63.648 63.200 0.290 0.000 0.892 50 S HN 0.791 nan 8.310 nan 0.000 0.529 51 D N 2.549 122.942 120.400 -0.011 0.000 2.355 51 D HA -0.028 4.609 4.640 -0.005 0.000 0.218 51 D C 0.376 176.643 176.300 -0.055 0.000 1.004 51 D CA 0.088 54.058 54.000 -0.050 0.000 0.880 51 D CB -0.243 40.497 40.800 -0.100 0.000 0.911 51 D HN 0.376 nan 8.370 nan 0.000 0.528 52 M N 0.991 120.581 119.600 -0.017 0.000 2.249 52 M HA 0.017 4.494 4.480 -0.005 0.000 0.340 52 M C 1.491 177.761 176.300 -0.050 0.000 1.166 52 M CA -0.332 54.956 55.300 -0.020 0.000 1.115 52 M CB 0.963 33.619 32.600 0.094 0.000 1.606 52 M HN -0.031 nan 8.290 nan 0.000 0.448 53 L N 5.283 126.460 121.223 -0.075 0.000 2.013 53 L HA -0.255 4.082 4.340 -0.005 0.000 0.212 53 L C 2.593 179.394 176.870 -0.115 0.000 1.073 53 L CA 2.106 56.892 54.840 -0.089 0.000 0.753 53 L CB -0.498 41.508 42.059 -0.088 0.000 0.890 53 L HN 0.801 nan 8.230 nan 0.000 0.432 54 R N -0.468 119.932 120.500 -0.167 0.000 2.120 54 R HA -0.091 4.245 4.340 -0.005 0.000 0.234 54 R C 2.041 178.218 176.300 -0.204 0.000 1.123 54 R CA 1.344 57.300 56.100 -0.239 0.000 0.975 54 R CB -1.048 28.976 30.300 -0.459 0.000 0.866 54 R HN 0.423 nan 8.270 nan 0.000 0.446 55 A N 1.915 124.624 122.820 -0.186 0.000 1.854 55 A HA -0.042 4.275 4.320 -0.005 0.000 0.214 55 A C 2.262 179.801 177.584 -0.075 0.000 1.192 55 A CA 0.968 52.963 52.037 -0.070 0.000 0.611 55 A CB -0.352 18.626 19.000 -0.036 0.000 0.832 55 A HN 0.305 nan 8.150 nan 0.000 0.442 56 R N -0.963 119.486 120.500 -0.084 0.000 2.091 56 R HA -0.160 4.176 4.340 -0.005 0.000 0.238 56 R C 2.413 178.623 176.300 -0.150 0.000 1.136 56 R CA 1.692 57.724 56.100 -0.112 0.000 0.959 56 R CB -0.277 29.975 30.300 -0.080 0.000 0.856 56 R HN 0.427 nan 8.270 nan 0.000 0.437 57 R N 0.539 120.968 120.500 -0.119 0.000 2.092 57 R HA -0.053 4.284 4.340 -0.005 0.000 0.231 57 R C 1.876 178.106 176.300 -0.117 0.000 1.119 57 R CA 1.919 57.956 56.100 -0.105 0.000 0.970 57 R CB -0.651 29.601 30.300 -0.079 0.000 0.864 57 R HN 0.089 nan 8.270 nan 0.000 0.440 58 T N 0.242 114.728 114.554 -0.115 0.000 2.746 58 T HA -0.070 4.277 4.350 -0.005 0.000 0.267 58 T C 1.774 176.291 174.700 -0.305 0.000 1.039 58 T CA 1.441 63.489 62.100 -0.086 0.000 1.142 58 T CB -0.486 68.422 68.868 0.065 0.000 0.866 58 T HN 0.416 nan 8.240 nan 0.000 0.444 59 A N 1.460 123.860 122.820 -0.700 0.000 1.883 59 A HA -0.176 4.141 4.320 -0.005 0.000 0.217 59 A C 2.221 179.545 177.584 -0.434 0.000 1.186 59 A CA 2.066 53.335 52.037 -1.280 0.000 0.624 59 A CB -0.690 17.592 19.000 -1.196 0.000 0.822 59 A HN 0.651 nan 8.150 nan 0.000 0.444 60 E N 0.006 120.051 120.200 -0.258 0.000 2.038 60 E HA -0.188 4.159 4.350 -0.005 0.000 0.195 60 E C 1.889 178.437 176.600 -0.087 0.000 1.000 60 E CA 1.390 57.712 56.400 -0.130 0.000 0.803 60 E CB -0.290 29.347 29.700 -0.105 0.000 0.750 60 E HN 0.600 nan 8.360 nan 0.000 0.448 61 L N 0.340 121.518 121.223 -0.076 0.000 2.265 61 L HA -0.098 4.239 4.340 -0.005 0.000 0.215 61 L C 2.431 179.302 176.870 0.001 0.000 1.117 61 L CA 0.751 55.570 54.840 -0.034 0.000 0.782 61 L CB -0.329 41.718 42.059 -0.020 0.000 0.914 61 L HN 0.232 nan 8.230 nan 0.000 0.441 62 A N -0.379 122.460 122.820 0.032 0.000 2.238 62 A HA 0.293 4.610 4.320 -0.005 0.000 0.208 62 A C 1.695 179.348 177.584 0.115 0.000 1.177 62 A CA 0.760 52.900 52.037 0.172 0.000 0.804 62 A CB -0.291 18.941 19.000 0.387 0.000 0.823 62 A HN 0.507 nan 8.150 nan 0.000 0.482 63 G N -2.256 106.528 108.800 -0.028 0.000 2.130 63 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.216 63 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.216 63 G C -0.151 174.502 174.900 -0.412 0.000 0.999 63 G CA 0.094 45.062 45.100 -0.220 0.000 0.686 63 G HN 0.314 nan 8.290 nan 0.000 0.515 64 F N 0.306 120.194 119.950 -0.104 0.000 2.575 64 F HA 0.739 5.264 4.527 -0.003 0.000 0.330 64 F C 0.744 176.468 175.800 -0.127 0.000 1.056 64 F CA -0.853 57.092 58.000 -0.092 0.000 0.964 64 F CB 2.445 41.419 39.000 -0.042 0.000 1.258 64 F HN -0.054 nan 8.300 nan 0.000 0.484 65 S N 2.439 118.205 115.700 0.109 0.000 2.158 65 S HA 0.292 4.759 4.470 -0.005 0.000 0.160 65 S C -2.556 172.064 174.600 0.033 0.000 1.693 65 S CA -0.957 57.257 58.200 0.023 0.000 1.251 65 S CB 0.078 63.274 63.200 -0.007 0.000 1.153 65 S HN 0.312 nan 8.310 nan 0.000 0.439 66 P HA 0.271 nan 4.420 nan 0.000 0.274 66 P C -0.438 176.885 177.300 0.039 0.000 1.237 66 P CA -0.622 62.494 63.100 0.027 0.000 0.793 66 P CB 0.875 32.620 31.700 0.075 0.000 0.977 67 R N 1.648 122.202 120.500 0.091 0.000 2.349 67 R HA 0.416 4.753 4.340 -0.005 0.000 0.299 67 R C -0.290 176.124 176.300 0.190 0.000 1.027 67 R CA -0.615 55.575 56.100 0.151 0.000 0.958 67 R CB 0.224 30.724 30.300 0.333 0.000 1.047 67 R HN 0.445 nan 8.270 nan 0.000 0.468 68 L N 4.739 125.954 121.223 -0.014 0.000 2.312 68 L HA 0.359 4.696 4.340 -0.005 0.000 0.281 68 L C -0.988 175.741 176.870 -0.234 0.000 1.070 68 L CA -0.536 54.280 54.840 -0.041 0.000 0.805 68 L CB 0.764 42.780 42.059 -0.072 0.000 1.174 68 L HN 0.646 nan 8.230 nan 0.000 0.434 69 Y N 2.624 122.929 120.300 0.008 0.000 2.332 69 Y HA 0.273 4.819 4.550 -0.006 0.000 0.325 69 Y C -1.911 173.888 175.900 -0.169 0.000 1.054 69 Y CA -1.523 56.533 58.100 -0.074 0.000 1.119 69 Y CB 1.884 40.263 38.460 -0.135 0.000 1.168 69 Y HN 0.390 nan 8.280 nan 0.000 0.439 70 P HA -0.087 nan 4.420 nan 0.000 0.226 70 P C 0.651 177.867 177.300 -0.139 0.000 1.153 70 P CA 1.183 64.197 63.100 -0.144 0.000 0.777 70 P CB 0.446 32.034 31.700 -0.187 0.000 0.794 71 E N -0.819 119.311 120.200 -0.117 0.000 2.333 71 E HA -0.070 4.277 4.350 -0.005 0.000 0.198 71 E C 1.354 177.773 176.600 -0.302 0.000 1.007 71 E CA 0.688 56.981 56.400 -0.177 0.000 0.845 71 E CB -0.694 28.905 29.700 -0.168 0.000 0.766 71 E HN 0.292 nan 8.360 nan 0.000 0.507 72 L N 0.400 121.420 121.223 -0.339 0.000 2.611 72 L HA 0.143 4.480 4.340 -0.005 0.000 0.229 72 L C 0.648 177.542 176.870 0.041 0.000 1.137 72 L CA -0.175 54.528 54.840 -0.229 0.000 0.901 72 L CB 0.107 42.020 42.059 -0.245 0.000 1.098 72 L HN -0.035 nan 8.230 nan 0.000 0.456 73 R N 0.637 121.134 120.500 -0.006 0.000 2.774 73 R HA 0.057 4.394 4.340 -0.005 0.000 0.269 73 R C 0.397 176.718 176.300 0.035 0.000 1.068 73 R CA -0.322 55.737 56.100 -0.069 0.000 1.180 73 R CB 0.546 30.700 30.300 -0.244 0.000 1.077 73 R HN -0.066 nan 8.270 nan 0.000 0.513 74 E N 1.386 121.382 120.200 -0.340 0.000 2.410 74 E HA 0.023 4.370 4.350 -0.005 0.000 0.255 74 E C -0.286 176.276 176.600 -0.062 0.000 1.194 74 E CA -0.202 56.118 56.400 -0.132 0.000 0.955 74 E CB 0.463 30.030 29.700 -0.221 0.000 0.988 74 E HN 0.428 nan 8.360 nan 0.000 0.461 75 I N 2.030 122.174 120.570 -0.709 0.000 2.813 75 I HA -0.025 4.141 4.170 -0.005 0.000 0.287 75 I C -0.145 175.492 176.117 -0.801 0.000 1.196 75 I CA -0.136 60.559 61.300 -1.010 0.000 1.421 75 I CB 0.377 37.419 38.000 -1.596 0.000 1.365 75 I HN 0.590 nan 8.210 nan 0.000 0.591 76 H N 7.314 125.807 119.070 -0.962 0.000 2.846 76 H HA 0.186 4.739 4.556 -0.005 0.000 0.278 76 H C -0.159 174.725 175.328 -0.739 0.000 1.117 76 H CA -0.424 54.853 56.048 -1.285 0.000 1.406 76 H CB 0.276 28.863 29.762 -1.959 0.000 1.445 76 H HN 0.490 nan 8.280 nan 0.000 0.469 77 F N 3.560 123.325 119.950 -0.308 0.000 2.771 77 F HA 0.097 4.621 4.527 -0.005 0.000 0.299 77 F C 2.110 177.644 175.800 -0.443 0.000 1.177 77 F CA 0.841 58.695 58.000 -0.244 0.000 1.450 77 F CB -0.487 38.486 39.000 -0.045 0.000 1.114 77 F HN 0.895 nan 8.300 nan 0.000 0.587 78 G N 1.116 109.473 108.800 -0.738 0.000 2.634 78 G HA2 -0.396 3.561 3.960 -0.005 0.000 0.309 78 G HA3 -0.396 3.561 3.960 -0.005 0.000 0.309 78 G C 1.428 176.205 174.900 -0.205 0.000 1.265 78 G CA 0.639 45.360 45.100 -0.631 0.000 0.998 78 G HN 0.556 nan 8.290 nan 0.000 0.551 79 A N -0.613 122.105 122.820 -0.169 0.000 2.125 79 A HA 0.299 4.615 4.320 -0.005 0.000 0.219 79 A C 2.422 179.953 177.584 -0.089 0.000 1.156 79 A CA 1.960 53.941 52.037 -0.093 0.000 0.671 79 A CB -0.311 18.634 19.000 -0.091 0.000 0.794 79 A HN 0.836 nan 8.150 nan 0.000 0.459 80 L N -0.101 121.054 121.223 -0.113 0.000 2.591 80 L HA 0.047 4.384 4.340 -0.005 0.000 0.228 80 L C 0.163 176.989 176.870 -0.073 0.000 1.133 80 L CA -0.251 54.514 54.840 -0.125 0.000 0.880 80 L CB -0.251 41.708 42.059 -0.168 0.000 1.033 80 L HN 0.259 nan 8.230 nan 0.000 0.450 81 E N 1.072 121.304 120.200 0.053 0.000 2.465 81 E HA 0.023 4.370 4.350 -0.005 0.000 0.260 81 E C 1.183 177.823 176.600 0.067 0.000 0.980 81 E CA 1.010 57.507 56.400 0.161 0.000 0.927 81 E CB 0.686 30.544 29.700 0.262 0.000 0.934 81 E HN 0.369 nan 8.360 nan 0.000 0.459 82 G N 2.364 111.159 108.800 -0.008 0.000 2.184 82 G HA2 -0.338 3.619 3.960 -0.005 0.000 0.264 82 G HA3 -0.338 3.619 3.960 -0.005 0.000 0.264 82 G C 0.530 175.133 174.900 -0.496 0.000 0.975 82 G CA 0.304 45.118 45.100 -0.477 0.000 0.642 82 G HN 0.814 nan 8.290 nan 0.000 0.536 83 A N 0.270 122.907 122.820 -0.305 0.000 2.462 83 A HA 0.644 4.961 4.320 -0.005 0.000 0.243 83 A C 0.775 178.201 177.584 -0.264 0.000 1.076 83 A CA -0.062 51.824 52.037 -0.253 0.000 0.773 83 A CB 0.305 19.184 19.000 -0.201 0.000 1.010 83 A HN 0.874 nan 8.150 nan 0.000 0.493 84 L N 2.976 124.074 121.223 -0.209 0.000 2.410 84 L HA -0.030 4.307 4.340 -0.005 0.000 0.273 84 L C 1.464 178.292 176.870 -0.069 0.000 1.152 84 L CA -0.240 54.514 54.840 -0.142 0.000 0.855 84 L CB 0.666 42.658 42.059 -0.113 0.000 1.129 84 L HN 1.050 nan 8.230 nan 0.000 0.463 85 W N 4.019 125.221 121.300 -0.164 0.000 2.335 85 W HA -0.224 4.433 4.660 -0.005 0.000 0.311 85 W C 1.829 178.301 176.519 -0.078 0.000 1.213 85 W CA 2.054 59.325 57.345 -0.123 0.000 1.274 85 W CB 0.122 29.519 29.460 -0.105 0.000 1.148 85 W HN 0.889 nan 8.180 nan 0.000 0.498 86 E N 0.004 120.220 120.200 0.026 0.000 2.086 86 E HA -0.301 4.046 4.350 -0.005 0.000 0.200 86 E C 1.755 178.266 176.600 -0.148 0.000 1.012 86 E CA 2.963 59.337 56.400 -0.043 0.000 0.812 86 E CB -0.536 29.176 29.700 0.020 0.000 0.743 86 E HN 0.215 nan 8.360 nan 0.000 0.453 87 T N -0.896 113.577 114.554 -0.135 0.000 3.188 87 T HA 0.165 4.512 4.350 -0.005 0.000 0.250 87 T C 0.506 175.114 174.700 -0.152 0.000 1.077 87 T CA -0.484 61.541 62.100 -0.125 0.000 0.967 87 T CB 0.034 68.850 68.868 -0.087 0.000 1.006 87 T HN 0.018 nan 8.240 nan 0.000 0.552 88 L N 3.175 124.248 121.223 -0.249 0.000 2.455 88 L HA 0.261 4.598 4.340 -0.005 0.000 0.272 88 L C 0.382 177.154 176.870 -0.164 0.000 1.174 88 L CA -0.218 54.484 54.840 -0.229 0.000 0.869 88 L CB 0.244 42.038 42.059 -0.442 0.000 1.130 88 L HN 0.239 nan 8.230 nan 0.000 0.474 89 D N 6.326 126.723 120.400 -0.005 0.000 2.525 89 D HA -0.048 4.589 4.640 -0.005 0.000 0.235 89 D C -1.719 174.520 176.300 -0.102 0.000 1.137 89 D CA -0.901 53.075 54.000 -0.041 0.000 0.868 89 D CB 1.525 42.306 40.800 -0.032 0.000 1.180 89 D HN 0.425 nan 8.370 nan 0.000 0.465 90 P HA -0.206 nan 4.420 nan 0.000 0.217 90 P C 1.276 178.515 177.300 -0.102 0.000 1.151 90 P CA 1.763 64.793 63.100 -0.115 0.000 0.849 90 P CB 0.013 31.661 31.700 -0.087 0.000 0.787 91 R N -1.796 118.615 120.500 -0.148 0.000 2.073 91 R HA -0.178 4.159 4.340 -0.005 0.000 0.234 91 R C 1.864 178.115 176.300 -0.082 0.000 1.134 91 R CA 1.610 57.612 56.100 -0.164 0.000 0.952 91 R CB -1.721 28.398 30.300 -0.302 0.000 0.850 91 R HN 0.157 nan 8.270 nan 0.000 0.433 92 Y N 1.536 121.841 120.300 0.010 0.000 2.200 92 Y HA 0.004 4.551 4.550 -0.005 0.000 0.290 92 Y C 2.361 178.224 175.900 -0.062 0.000 1.137 92 Y CA 0.817 58.964 58.100 0.078 0.000 1.163 92 Y CB -0.261 38.254 38.460 0.091 0.000 0.988 92 Y HN 0.027 nan 8.280 nan 0.000 0.518 93 K N 0.191 120.550 120.400 -0.067 0.000 2.032 93 K HA -0.259 4.058 4.320 -0.005 0.000 0.209 93 K C 2.128 178.750 176.600 0.036 0.000 1.048 93 K CA 1.796 57.932 56.287 -0.251 0.000 0.927 93 K CB -0.247 32.020 32.500 -0.389 0.000 0.712 93 K HN 0.393 nan 8.250 nan 0.000 0.441 94 E N 0.610 120.832 120.200 0.036 0.000 2.077 94 E HA -0.207 4.140 4.350 -0.005 0.000 0.193 94 E C 1.923 178.594 176.600 0.117 0.000 0.989 94 E CA 1.111 57.559 56.400 0.080 0.000 0.800 94 E CB -0.051 29.675 29.700 0.044 0.000 0.746 94 E HN 0.302 nan 8.360 nan 0.000 0.452 95 A N 1.156 124.053 122.820 0.129 0.000 1.883 95 A HA -0.170 4.147 4.320 -0.005 0.000 0.217 95 A C 2.238 179.884 177.584 0.105 0.000 1.186 95 A CA 1.372 53.506 52.037 0.160 0.000 0.624 95 A CB -0.700 18.483 19.000 0.306 0.000 0.822 95 A HN 0.332 nan 8.150 nan 0.000 0.444 96 L N -0.759 120.492 121.223 0.047 0.000 2.056 96 L HA -0.137 4.199 4.340 -0.005 0.000 0.207 96 L C 2.574 179.599 176.870 0.258 0.000 1.078 96 L CA 0.859 55.730 54.840 0.052 0.000 0.749 96 L CB -0.509 41.600 42.059 0.084 0.000 0.901 96 L HN 0.375 nan 8.230 nan 0.000 0.433 97 L N -0.497 120.889 121.223 0.273 0.000 2.017 97 L HA -0.179 4.158 4.340 -0.005 0.000 0.208 97 L C 2.564 179.558 176.870 0.208 0.000 1.073 97 L CA 1.349 56.332 54.840 0.239 0.000 0.745 97 L CB -0.441 41.755 42.059 0.228 0.000 0.894 97 L HN 0.229 nan 8.230 nan 0.000 0.432 98 R N -0.913 119.707 120.500 0.199 0.000 2.299 98 R HA -0.011 4.326 4.340 -0.005 0.000 0.197 98 R C -0.016 176.461 176.300 0.294 0.000 0.971 98 R CA -0.149 56.067 56.100 0.193 0.000 1.030 98 R CB 0.022 30.408 30.300 0.143 0.000 0.932 98 R HN 0.061 nan 8.270 nan 0.000 0.477 99 F N 2.335 122.338 119.950 0.089 0.000 2.905 99 F HA -0.310 4.214 4.527 -0.005 0.000 0.291 99 F C -0.373 175.501 175.800 0.124 0.000 1.002 99 F CA 1.034 59.094 58.000 0.100 0.000 0.978 99 F CB -1.054 38.010 39.000 0.107 0.000 1.036 99 F HN 0.271 nan 8.300 nan 0.000 0.820 100 Q N 0.116 119.971 119.800 0.091 0.000 2.545 100 Q HA 0.544 4.880 4.340 -0.005 0.000 0.273 100 Q C 0.253 176.320 176.000 0.112 0.000 0.975 100 Q CA -0.776 55.080 55.803 0.087 0.000 0.876 100 Q CB 1.526 30.337 28.738 0.122 0.000 1.472 100 Q HN 1.223 nan 8.270 nan 0.000 0.389 101 G N 1.299 110.161 108.800 0.104 0.000 2.350 101 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.298 101 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.298 101 G C -0.984 174.040 174.900 0.208 0.000 1.037 101 G CA 0.571 45.745 45.100 0.123 0.000 1.074 101 G HN 0.596 nan 8.290 nan 0.000 0.511 102 F N 1.831 121.791 119.950 0.016 0.000 2.402 102 F HA 0.663 5.186 4.527 -0.005 0.000 0.355 102 F C -0.215 175.610 175.800 0.041 0.000 1.123 102 F CA -1.903 56.131 58.000 0.056 0.000 1.021 102 F CB 1.429 40.424 39.000 -0.008 0.000 1.160 102 F HN 0.214 nan 8.300 nan 0.000 0.451 103 H N 7.539 126.357 119.070 -0.420 0.000 2.808 103 H HA 0.347 4.900 4.556 -0.005 0.000 0.268 103 H C -2.764 172.270 175.328 -0.489 0.000 1.306 103 H CA -2.143 53.644 56.048 -0.434 0.000 1.565 103 H CB 1.116 30.767 29.762 -0.184 0.000 1.632 103 H HN 0.411 nan 8.280 nan 0.000 0.525 104 P HA 0.208 nan 4.420 nan 0.000 0.275 104 P C -2.843 174.309 177.300 -0.247 0.000 1.227 104 P CA -1.484 61.315 63.100 -0.501 0.000 0.781 104 P CB 0.852 32.147 31.700 -0.676 0.000 0.906 105 P HA 0.070 nan 4.420 nan 0.000 0.268 105 P C 1.100 178.297 177.300 -0.172 0.000 1.204 105 P CA 1.091 64.105 63.100 -0.144 0.000 0.768 105 P CB -0.016 31.629 31.700 -0.092 0.000 0.842 106 G N 1.675 110.387 108.800 -0.146 0.000 2.168 106 G HA2 -0.160 3.796 3.960 -0.005 0.000 0.263 106 G HA3 -0.160 3.796 3.960 -0.005 0.000 0.263 106 G C 0.566 175.285 174.900 -0.302 0.000 0.977 106 G CA 0.122 45.133 45.100 -0.148 0.000 0.659 106 G HN 0.897 nan 8.290 nan 0.000 0.533 107 G N -1.110 107.464 108.800 -0.376 0.000 3.217 107 G HA2 0.662 4.619 3.960 -0.005 0.000 0.213 107 G HA3 0.662 4.619 3.960 -0.005 0.000 0.213 107 G C -0.675 173.993 174.900 -0.387 0.000 1.294 107 G CA 0.198 44.901 45.100 -0.661 0.000 0.987 107 G HN 0.503 nan 8.290 nan 0.000 0.584 108 E N -0.044 119.879 120.200 -0.462 0.000 2.166 108 E HA 0.475 4.822 4.350 -0.005 0.000 0.275 108 E C 0.295 176.632 176.600 -0.438 0.000 0.941 108 E CA -0.568 55.625 56.400 -0.344 0.000 0.784 108 E CB 1.263 30.795 29.700 -0.279 0.000 1.115 108 E HN 0.526 nan 8.360 nan 0.000 0.399 109 S N 3.550 118.904 115.700 -0.577 0.000 2.593 109 S HA 0.022 4.489 4.470 -0.005 0.000 0.269 109 S C 1.074 175.535 174.600 -0.231 0.000 1.334 109 S CA -0.697 57.118 58.200 -0.641 0.000 1.015 109 S CB 1.171 63.841 63.200 -0.884 0.000 0.912 109 S HN 0.675 nan 8.310 nan 0.000 0.541 110 L N 2.291 123.454 121.223 -0.099 0.000 2.083 110 L HA -0.033 4.304 4.340 -0.005 0.000 0.209 110 L C 2.475 179.339 176.870 -0.011 0.000 1.083 110 L CA 1.962 56.782 54.840 -0.033 0.000 0.752 110 L CB -1.169 40.821 42.059 -0.115 0.000 0.899 110 L HN 0.863 nan 8.230 nan 0.000 0.433 111 S N -0.247 115.430 115.700 -0.039 0.000 2.368 111 S HA -0.148 4.319 4.470 -0.005 0.000 0.225 111 S C 2.080 176.671 174.600 -0.015 0.000 1.030 111 S CA 1.118 59.313 58.200 -0.008 0.000 0.999 111 S CB -0.581 62.618 63.200 -0.001 0.000 0.844 111 S HN 0.670 nan 8.310 nan 0.000 0.459 112 A N 0.843 123.639 122.820 -0.040 0.000 1.930 112 A HA -0.011 4.306 4.320 -0.005 0.000 0.217 112 A C 1.873 179.468 177.584 0.018 0.000 1.175 112 A CA 1.159 53.184 52.037 -0.019 0.000 0.627 112 A CB -0.745 18.224 19.000 -0.052 0.000 0.815 112 A HN 0.489 nan 8.150 nan 0.000 0.443 113 F N 0.881 120.745 119.950 -0.143 0.000 2.102 113 F HA -0.182 4.342 4.527 -0.005 0.000 0.298 113 F C 2.374 178.045 175.800 -0.214 0.000 1.105 113 F CA 2.157 60.069 58.000 -0.147 0.000 1.239 113 F CB -0.645 38.256 39.000 -0.165 0.000 0.991 113 F HN 0.320 nan 8.300 nan 0.000 0.474 114 Q N -0.082 119.493 119.800 -0.374 0.000 2.084 114 Q HA -0.251 4.086 4.340 -0.005 0.000 0.202 114 Q C 2.298 177.922 176.000 -0.626 0.000 0.978 114 Q CA 1.924 57.284 55.803 -0.739 0.000 0.844 114 Q CB -0.424 28.144 28.738 -0.282 0.000 0.898 114 Q HN 0.603 nan 8.270 nan 0.000 0.426 115 E N 0.884 120.964 120.200 -0.201 0.000 2.077 115 E HA -0.257 4.090 4.350 -0.005 0.000 0.193 115 E C 2.082 178.639 176.600 -0.072 0.000 0.989 115 E CA 1.018 57.394 56.400 -0.039 0.000 0.800 115 E CB 0.040 29.751 29.700 0.018 0.000 0.746 115 E HN 0.174 nan 8.360 nan 0.000 0.452 116 R N 0.118 120.542 120.500 -0.126 0.000 2.070 116 R HA -0.141 4.196 4.340 -0.005 0.000 0.233 116 R C 2.248 178.464 176.300 -0.139 0.000 1.137 116 R CA 1.736 57.786 56.100 -0.082 0.000 0.945 116 R CB -0.344 29.934 30.300 -0.038 0.000 0.845 116 R HN 0.077 nan 8.270 nan 0.000 0.430 117 V N 0.669 120.350 119.914 -0.388 0.000 2.261 117 V HA -0.211 3.906 4.120 -0.005 0.000 0.246 117 V C 2.145 178.154 176.094 -0.142 0.000 1.047 117 V CA 1.775 63.835 62.300 -0.400 0.000 1.015 117 V CB -0.614 30.725 31.823 -0.807 0.000 0.642 117 V HN 0.255 nan 8.190 nan 0.000 0.446 118 F N 0.319 120.221 119.950 -0.080 0.000 2.293 118 F HA -0.035 4.489 4.527 -0.006 0.000 0.300 118 F C 2.465 178.293 175.800 0.047 0.000 1.086 118 F CA 1.203 59.215 58.000 0.020 0.000 1.375 118 F CB -0.911 38.175 39.000 0.143 0.000 1.045 118 F HN 0.054 nan 8.300 nan 0.000 0.516 119 R N -0.414 120.196 120.500 0.183 0.000 2.075 119 R HA -0.181 4.156 4.340 -0.005 0.000 0.232 119 R C 2.313 178.644 176.300 0.052 0.000 1.126 119 R CA 1.235 57.401 56.100 0.111 0.000 0.963 119 R CB -0.631 29.717 30.300 0.080 0.000 0.858 119 R HN 0.254 nan 8.270 nan 0.000 0.435 120 F N 1.295 121.192 119.950 -0.088 0.000 2.102 120 F HA -0.128 4.395 4.527 -0.006 0.000 0.298 120 F C 1.759 177.443 175.800 -0.194 0.000 1.105 120 F CA 1.417 59.308 58.000 -0.181 0.000 1.239 120 F CB -0.225 38.643 39.000 -0.220 0.000 0.991 120 F HN -0.038 nan 8.300 nan 0.000 0.474 121 L N 0.209 121.353 121.223 -0.132 0.000 2.083 121 L HA -0.226 4.110 4.340 -0.005 0.000 0.209 121 L C 2.511 179.287 176.870 -0.158 0.000 1.083 121 L CA 1.947 56.624 54.840 -0.271 0.000 0.752 121 L CB -0.992 40.785 42.059 -0.470 0.000 0.899 121 L HN 0.290 nan 8.230 nan 0.000 0.433 122 E N 0.633 120.833 120.200 -0.001 0.000 2.204 122 E HA -0.186 4.160 4.350 -0.005 0.000 0.195 122 E C 2.064 178.613 176.600 -0.085 0.000 0.990 122 E CA 1.129 57.557 56.400 0.047 0.000 0.821 122 E CB -0.059 29.691 29.700 0.082 0.000 0.750 122 E HN 0.481 nan 8.360 nan 0.000 0.477 123 G N 0.871 109.534 108.800 -0.228 0.000 2.650 123 G HA2 -0.001 3.956 3.960 -0.005 0.000 0.214 123 G HA3 -0.001 3.956 3.960 -0.005 0.000 0.214 123 G C 0.710 175.406 174.900 -0.339 0.000 1.136 123 G CA -0.267 44.664 45.100 -0.281 0.000 0.789 123 G HN 0.094 nan 8.290 nan 0.000 0.536 124 L N 1.009 121.990 121.223 -0.404 0.000 2.462 124 L HA 0.173 4.509 4.340 -0.005 0.000 0.272 124 L C 1.048 177.837 176.870 -0.135 0.000 1.166 124 L CA -0.311 54.330 54.840 -0.332 0.000 0.880 124 L CB 0.957 42.829 42.059 -0.311 0.000 1.142 124 L HN -0.050 nan 8.230 nan 0.000 0.473 125 K N 2.820 123.171 120.400 -0.082 0.000 2.372 125 K HA 0.454 4.771 4.320 -0.005 0.000 0.200 125 K C -0.075 176.538 176.600 0.022 0.000 1.022 125 K CA 0.079 56.354 56.287 -0.021 0.000 1.125 125 K CB 0.858 33.351 32.500 -0.013 0.000 0.855 125 K HN 0.669 nan 8.250 nan 0.000 0.524 126 A N 1.183 124.030 122.820 0.045 0.000 2.586 126 A HA 0.510 4.826 4.320 -0.005 0.000 0.291 126 A C -2.986 174.662 177.584 0.107 0.000 1.062 126 A CA -1.172 50.911 52.037 0.076 0.000 0.666 126 A CB 0.737 19.789 19.000 0.085 0.000 1.281 126 A HN -0.158 nan 8.150 nan 0.000 0.421 127 P HA 0.409 nan 4.420 nan 0.000 0.264 127 P C -0.254 177.146 177.300 0.167 0.000 1.183 127 P CA 0.911 64.100 63.100 0.148 0.000 0.763 127 P CB 0.801 32.590 31.700 0.149 0.000 0.807 128 A N 2.370 125.308 122.820 0.196 0.000 2.609 128 A HA 0.614 4.931 4.320 -0.005 0.000 0.291 128 A C -1.365 176.308 177.584 0.148 0.000 1.096 128 A CA -0.533 51.619 52.037 0.192 0.000 0.684 128 A CB 1.157 20.385 19.000 0.380 0.000 1.282 128 A HN 0.265 nan 8.150 nan 0.000 0.412 129 V N 1.275 121.191 119.914 0.003 0.000 2.398 129 V HA 0.476 4.593 4.120 -0.005 0.000 0.286 129 V C -0.602 175.384 176.094 -0.179 0.000 1.026 129 V CA -0.216 61.975 62.300 -0.182 0.000 0.868 129 V CB 1.062 32.554 31.823 -0.551 0.000 0.982 129 V HN 0.629 nan 8.190 nan 0.000 0.443 130 L N 5.337 126.448 121.223 -0.187 0.000 2.298 130 L HA 0.553 4.889 4.340 -0.005 0.000 0.284 130 L C -0.949 175.755 176.870 -0.277 0.000 1.013 130 L CA -0.282 54.519 54.840 -0.065 0.000 0.824 130 L CB 1.209 43.312 42.059 0.073 0.000 1.221 130 L HN 0.441 nan 8.230 nan 0.000 0.418 131 F N 2.054 122.007 119.950 0.005 0.000 2.390 131 F HA 0.465 4.988 4.527 -0.007 0.000 0.361 131 F C 0.817 176.618 175.800 0.002 0.000 1.124 131 F CA 0.163 58.152 58.000 -0.019 0.000 1.149 131 F CB 1.480 40.457 39.000 -0.039 0.000 1.160 131 F HN 0.477 nan 8.300 nan 0.000 0.501 132 T N 2.078 116.683 114.554 0.085 0.000 2.565 132 T HA 0.439 4.786 4.350 -0.005 0.000 0.253 132 T C -0.930 173.746 174.700 -0.040 0.000 0.868 132 T CA -0.467 61.692 62.100 0.097 0.000 1.213 132 T CB 0.728 69.667 68.868 0.120 0.000 1.518 132 T HN 0.521 nan 8.240 nan 0.000 0.474 133 H N -1.269 117.889 119.070 0.146 0.000 2.797 133 H HA 0.399 4.952 4.556 -0.005 0.000 0.362 133 H C 1.310 176.672 175.328 0.056 0.000 1.183 133 H CA -0.325 55.794 56.048 0.117 0.000 1.197 133 H CB 1.544 31.452 29.762 0.244 0.000 1.835 133 H HN 0.824 nan 8.280 nan 0.000 0.567 134 G N 0.265 109.142 108.800 0.128 0.000 2.469 134 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.219 134 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.219 134 G C 1.587 176.580 174.900 0.155 0.000 1.150 134 G CA 0.933 46.083 45.100 0.083 0.000 0.763 134 G HN 0.673 nan 8.290 nan 0.000 0.561 135 G N -0.046 108.902 108.800 0.247 0.000 2.422 135 G HA2 -0.041 3.916 3.960 -0.005 0.000 0.218 135 G HA3 -0.041 3.916 3.960 -0.005 0.000 0.218 135 G C 1.716 176.931 174.900 0.526 0.000 1.140 135 G CA 1.065 46.375 45.100 0.350 0.000 0.775 135 G HN 0.347 nan 8.290 nan 0.000 0.545 136 V N 0.455 120.637 119.914 0.446 0.000 2.379 136 V HA -0.124 3.993 4.120 -0.005 0.000 0.245 136 V C 2.973 179.129 176.094 0.103 0.000 1.044 136 V CA 1.255 63.706 62.300 0.251 0.000 1.036 136 V CB -0.163 31.767 31.823 0.179 0.000 0.664 136 V HN 0.237 nan 8.190 nan 0.000 0.453 137 V N 0.089 120.055 119.914 0.087 0.000 2.343 137 V HA -0.258 3.859 4.120 -0.005 0.000 0.247 137 V C 2.554 178.651 176.094 0.006 0.000 1.051 137 V CA 2.351 64.662 62.300 0.019 0.000 1.036 137 V CB -0.784 31.037 31.823 -0.003 0.000 0.654 137 V HN 0.484 nan 8.190 nan 0.000 0.451 138 R N 0.208 120.713 120.500 0.008 0.000 2.081 138 R HA -0.166 4.171 4.340 -0.005 0.000 0.235 138 R C 2.327 178.512 176.300 -0.192 0.000 1.131 138 R CA 1.657 57.682 56.100 -0.126 0.000 0.960 138 R CB -0.455 29.735 30.300 -0.184 0.000 0.856 138 R HN 0.485 nan 8.270 nan 0.000 0.436 139 A N 0.168 123.000 122.820 0.019 0.000 1.908 139 A HA -0.122 4.195 4.320 -0.005 0.000 0.218 139 A C 2.250 180.011 177.584 0.295 0.000 1.181 139 A CA 1.687 53.849 52.037 0.209 0.000 0.627 139 A CB -0.539 18.593 19.000 0.220 0.000 0.818 139 A HN 0.239 nan 8.150 nan 0.000 0.445 140 V N -0.012 120.022 119.914 0.200 0.000 2.307 140 V HA -0.228 3.888 4.120 -0.005 0.000 0.245 140 V C 2.570 178.779 176.094 0.191 0.000 1.045 140 V CA 1.868 64.297 62.300 0.215 0.000 1.024 140 V CB -0.731 31.085 31.823 -0.012 0.000 0.651 140 V HN 0.565 nan 8.190 nan 0.000 0.449 141 L N -0.555 120.708 121.223 0.067 0.000 2.017 141 L HA -0.184 4.153 4.340 -0.005 0.000 0.208 141 L C 2.793 179.674 176.870 0.018 0.000 1.073 141 L CA 1.725 56.580 54.840 0.025 0.000 0.745 141 L CB -0.591 41.449 42.059 -0.032 0.000 0.894 141 L HN 0.234 nan 8.230 nan 0.000 0.432 142 R N -0.192 120.296 120.500 -0.020 0.000 2.115 142 R HA -0.103 4.234 4.340 -0.005 0.000 0.230 142 R C 2.361 178.702 176.300 0.068 0.000 1.111 142 R CA 1.188 57.275 56.100 -0.020 0.000 0.976 142 R CB -0.417 29.803 30.300 -0.134 0.000 0.870 142 R HN 0.344 nan 8.270 nan 0.000 0.445 143 A N 0.923 123.832 122.820 0.149 0.000 2.015 143 A HA -0.052 4.265 4.320 -0.005 0.000 0.219 143 A C 1.800 179.400 177.584 0.026 0.000 1.163 143 A CA 0.938 53.046 52.037 0.118 0.000 0.646 143 A CB -0.192 18.896 19.000 0.147 0.000 0.806 143 A HN 0.186 nan 8.150 nan 0.000 0.448 144 L N -0.846 120.411 121.223 0.057 0.000 2.653 144 L HA 0.244 4.581 4.340 -0.005 0.000 0.232 144 L C 1.413 178.276 176.870 -0.012 0.000 1.169 144 L CA 0.356 55.197 54.840 0.002 0.000 0.951 144 L CB -0.291 41.794 42.059 0.043 0.000 1.181 144 L HN 0.527 nan 8.230 nan 0.000 0.460 145 G N 0.458 109.257 108.800 -0.002 0.000 2.176 145 G HA2 -0.243 3.713 3.960 -0.005 0.000 0.252 145 G HA3 -0.243 3.713 3.960 -0.005 0.000 0.252 145 G C 0.004 174.897 174.900 -0.012 0.000 1.024 145 G CA 0.163 45.258 45.100 -0.007 0.000 0.755 145 G HN 0.509 nan 8.290 nan 0.000 0.507 146 E N -0.655 119.536 120.200 -0.014 0.000 2.359 146 E HA 0.411 4.758 4.350 -0.005 0.000 0.266 146 E C -0.987 175.590 176.600 -0.038 0.000 0.920 146 E CA -1.112 55.274 56.400 -0.024 0.000 0.788 146 E CB 1.328 31.013 29.700 -0.025 0.000 1.279 146 E HN 0.118 nan 8.360 nan 0.000 0.438 147 D N 0.140 120.517 120.400 -0.039 0.000 2.434 147 D HA 0.106 4.743 4.640 -0.005 0.000 0.252 147 D C 0.245 176.503 176.300 -0.069 0.000 1.185 147 D CA 0.303 54.271 54.000 -0.053 0.000 0.886 147 D CB 0.600 41.376 40.800 -0.041 0.000 1.148 147 D HN 0.555 nan 8.370 nan 0.000 0.483 148 G N 4.075 112.812 108.800 -0.105 0.000 3.782 148 G HA2 0.273 4.229 3.960 -0.005 0.000 0.288 148 G HA3 0.273 4.229 3.960 -0.005 0.000 0.288 148 G C -0.067 174.772 174.900 -0.102 0.000 1.300 148 G CA -0.359 44.673 45.100 -0.114 0.000 1.261 148 G HN 0.460 nan 8.290 nan 0.000 0.591 149 L N 1.439 122.614 121.223 -0.081 0.000 2.280 149 L HA 0.602 4.939 4.340 -0.005 0.000 0.287 149 L C -0.233 176.603 176.870 -0.057 0.000 1.023 149 L CA -1.062 53.734 54.840 -0.072 0.000 0.819 149 L CB 1.887 43.898 42.059 -0.079 0.000 1.212 149 L HN 0.045 nan 8.230 nan 0.000 0.420 150 V N 1.644 121.527 119.914 -0.051 0.000 2.876 150 V HA 0.691 4.808 4.120 -0.005 0.000 0.312 150 V C -2.638 173.431 176.094 -0.041 0.000 1.085 150 V CA -2.468 59.807 62.300 -0.042 0.000 0.945 150 V CB 1.729 33.528 31.823 -0.039 0.000 1.017 150 V HN 0.460 nan 8.190 nan 0.000 0.428 151 P HA 0.333 nan 4.420 nan 0.000 0.269 151 P C -2.745 174.538 177.300 -0.029 0.000 1.215 151 P CA -0.886 62.199 63.100 -0.025 0.000 0.780 151 P CB -0.283 31.411 31.700 -0.010 0.000 0.898 152 P HA 0.081 nan 4.420 nan 0.000 0.268 152 P C 0.861 178.160 177.300 -0.001 0.000 1.205 152 P CA 1.056 64.133 63.100 -0.037 0.000 0.771 152 P CB 0.209 31.910 31.700 0.002 0.000 0.858 153 G N 1.319 110.122 108.800 0.005 0.000 2.162 153 G HA2 -0.225 3.731 3.960 -0.005 0.000 0.260 153 G HA3 -0.225 3.731 3.960 -0.005 0.000 0.260 153 G C 0.344 175.273 174.900 0.048 0.000 0.976 153 G CA 0.424 45.555 45.100 0.051 0.000 0.655 153 G HN 0.787 nan 8.290 nan 0.000 0.533 154 S N -0.785 114.928 115.700 0.021 0.000 2.745 154 S HA 0.966 5.433 4.470 -0.005 0.000 0.292 154 S C 0.093 174.707 174.600 0.023 0.000 1.133 154 S CA 0.446 58.662 58.200 0.027 0.000 0.998 154 S CB 2.605 65.810 63.200 0.009 0.000 1.087 154 S HN 1.971 nan 8.310 nan 0.000 0.551 155 A N -0.080 122.763 122.820 0.039 0.000 2.527 155 A HA 0.860 5.177 4.320 -0.005 0.000 0.293 155 A C -0.644 176.942 177.584 0.003 0.000 1.117 155 A CA -0.455 51.606 52.037 0.040 0.000 0.723 155 A CB 1.437 20.517 19.000 0.133 0.000 1.313 155 A HN 2.062 nan 8.150 nan 0.000 0.411 156 V N -2.381 117.501 119.914 -0.053 0.000 2.808 156 V HA 0.931 5.048 4.120 -0.005 0.000 0.308 156 V C -0.280 175.620 176.094 -0.323 0.000 1.099 156 V CA -0.256 61.950 62.300 -0.158 0.000 0.920 156 V CB 1.109 32.863 31.823 -0.114 0.000 1.014 156 V HN 2.122 nan 8.190 nan 0.000 0.425 157 A N 4.010 126.475 122.820 -0.591 0.000 2.330 157 A HA 1.000 5.317 4.320 -0.005 0.000 0.327 157 A C -0.232 177.068 177.584 -0.475 0.000 1.155 157 A CA -0.169 51.305 52.037 -0.938 0.000 0.803 157 A CB 1.600 19.464 19.000 -1.893 0.000 1.208 157 A HN 2.381 nan 8.150 nan 0.000 0.477 158 V N -0.629 119.101 119.914 -0.307 0.000 3.040 158 V HA 0.753 4.870 4.120 -0.005 0.000 0.312 158 V C -1.080 174.993 176.094 -0.034 0.000 1.115 158 V CA -0.837 61.397 62.300 -0.109 0.000 0.998 158 V CB 2.140 33.983 31.823 0.033 0.000 1.042 158 V HN 0.768 nan 8.190 nan 0.000 0.433 159 D N 3.115 123.519 120.400 0.007 0.000 2.485 159 D HA 0.180 4.817 4.640 -0.005 0.000 0.229 159 D C -0.461 175.885 176.300 0.076 0.000 1.101 159 D CA -0.422 53.595 54.000 0.029 0.000 0.906 159 D CB 0.478 41.269 40.800 -0.015 0.000 1.019 159 D HN 0.772 nan 8.370 nan 0.000 0.516 160 W N 5.780 127.040 121.300 -0.067 0.000 2.266 160 W HA 0.264 4.920 4.660 -0.006 0.000 0.317 160 W C -2.119 174.358 176.519 -0.070 0.000 1.310 160 W CA -1.716 55.587 57.345 -0.070 0.000 1.207 160 W CB 1.530 30.958 29.460 -0.054 0.000 1.199 160 W HN 0.353 nan 8.180 nan 0.000 0.544 161 P HA 0.274 nan 4.420 nan 0.000 0.239 161 P C 0.066 176.947 177.300 -0.697 0.000 1.880 161 P CA -0.031 62.184 63.100 -1.475 0.000 1.088 161 P CB 0.403 31.005 31.700 -1.830 0.000 1.721 162 R N 0.793 121.080 120.500 -0.354 0.000 2.140 162 R HA 0.233 4.570 4.340 -0.005 0.000 0.200 162 R C 0.841 177.056 176.300 -0.141 0.000 1.069 162 R CA 0.498 56.464 56.100 -0.222 0.000 1.088 162 R CB 0.323 30.530 30.300 -0.154 0.000 1.012 162 R HN 0.268 nan 8.270 nan 0.000 0.500 163 R N -0.942 119.508 120.500 -0.084 0.000 2.712 163 R HA 0.353 4.690 4.340 -0.005 0.000 0.272 163 R C -1.378 174.904 176.300 -0.031 0.000 1.032 163 R CA -0.855 55.213 56.100 -0.053 0.000 0.874 163 R CB 1.070 31.336 30.300 -0.057 0.000 1.256 163 R HN -0.209 nan 8.270 nan 0.000 0.468 164 V N 2.535 122.426 119.914 -0.037 0.000 2.649 164 V HA 0.188 4.305 4.120 -0.005 0.000 0.292 164 V C 0.948 176.991 176.094 -0.086 0.000 1.055 164 V CA -0.317 61.948 62.300 -0.059 0.000 1.023 164 V CB 1.226 33.016 31.823 -0.055 0.000 0.992 164 V HN 0.667 nan 8.190 nan 0.000 0.480 165 L N 4.285 125.425 121.223 -0.139 0.000 2.362 165 L HA 0.416 4.753 4.340 -0.005 0.000 0.204 165 L C 0.276 177.055 176.870 -0.152 0.000 1.060 165 L CA 0.680 55.433 54.840 -0.145 0.000 0.827 165 L CB 0.672 42.617 42.059 -0.190 0.000 1.027 165 L HN 0.483 nan 8.230 nan 0.000 0.474 166 V N -0.175 119.609 119.914 -0.218 0.000 3.167 166 V HA 0.413 4.530 4.120 -0.005 0.000 0.293 166 V C -1.560 174.432 176.094 -0.171 0.000 1.379 166 V CA -0.638 61.561 62.300 -0.168 0.000 1.019 166 V CB 2.642 34.375 31.823 -0.151 0.000 1.115 166 V HN 0.135 nan 8.190 nan 0.000 0.442 167 R N 3.999 124.446 120.500 -0.088 0.000 2.437 167 R HA 0.645 4.982 4.340 -0.005 0.000 0.310 167 R C -1.523 174.770 176.300 -0.012 0.000 0.955 167 R CA -0.758 55.306 56.100 -0.059 0.000 0.851 167 R CB 1.993 32.267 30.300 -0.044 0.000 1.161 167 R HN 0.486 nan 8.270 nan 0.000 0.446 168 L N 2.490 123.726 121.223 0.021 0.000 2.319 168 L HA 0.649 4.985 4.340 -0.005 0.000 0.281 168 L C -1.109 175.796 176.870 0.057 0.000 1.005 168 L CA -0.259 54.622 54.840 0.069 0.000 0.828 168 L CB 1.642 43.796 42.059 0.158 0.000 1.227 168 L HN 0.778 nan 8.230 nan 0.000 0.415 169 A N 6.092 128.939 122.820 0.045 0.000 2.371 169 A HA 0.843 5.159 4.320 -0.005 0.000 0.311 169 A C -1.452 176.157 177.584 0.041 0.000 1.068 169 A CA -0.550 51.509 52.037 0.037 0.000 0.744 169 A CB 1.097 20.109 19.000 0.021 0.000 1.239 169 A HN 0.695 nan 8.150 nan 0.000 0.435 170 L N 1.876 123.124 121.223 0.042 0.000 2.346 170 L HA 0.509 4.846 4.340 -0.005 0.000 0.274 170 L C -0.780 176.109 176.870 0.032 0.000 1.007 170 L CA -0.966 53.898 54.840 0.040 0.000 0.818 170 L CB 2.098 44.186 42.059 0.048 0.000 1.284 170 L HN 0.646 nan 8.230 nan 0.000 0.424 171 D N 0.000 120.416 120.400 0.027 0.000 6.856 171 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 171 D CA 0.000 54.014 54.000 0.023 0.000 0.868 171 D CB 0.000 40.811 40.800 0.019 0.000 0.688 171 D HN 0.000 nan 8.370 nan 0.000 0.683