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 3oih_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANLDIAVYWG QNFDERSLEA TcDTGNYAYV IIGFLNTFGG GQTPALDISG DATA SEQUENCE HSPSGLEPQI KHcQSKNVKV LLSIGGPKGP YSLDSRSDAN DLAVYLFNNF DATA SEQUENCE LLPPGHSENR PFGNAVLDGI DFHIEHGGPS QYQLLANILS SFRLAGTEFA DATA SEQUENCE LTAAPQcVYP DPNLGTVINS ATFDAIWVQF YNNPQcSYSS GNAEALMNAW DATA SEQUENCE REWSMKARTK KVFLGFPAHP DAAGSGYMPP EKVKFHVFPA AKKSYKFGGI DATA SEQUENCE MLWDSYWDTV SNFSSKILGE GW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.578 177.584 -0.009 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.006 19.000 0.009 0.000 0.831 2 N N -0.438 118.257 118.700 -0.008 0.000 2.699 2 N HA -0.175 4.931 4.740 0.611 0.000 0.256 2 N C -0.417 175.086 175.510 -0.011 0.000 0.993 2 N CA 1.021 54.065 53.050 -0.009 0.000 0.759 2 N CB -1.282 37.202 38.487 -0.004 0.000 0.906 2 N HN 0.793 nan 8.380 nan 0.000 0.541 3 L N 0.668 121.888 121.223 -0.004 0.000 2.331 3 L HA 0.301 5.007 4.340 0.611 0.000 0.278 3 L C 0.057 176.953 176.870 0.043 0.000 1.106 3 L CA -0.106 54.732 54.840 -0.003 0.000 0.824 3 L CB 0.652 42.732 42.059 0.035 0.000 1.142 3 L HN 0.088 nan 8.230 nan 0.000 0.443 4 D N 6.103 126.534 120.400 0.051 0.000 2.225 4 D HA 0.406 5.413 4.640 0.611 0.000 0.248 4 D C -0.371 176.126 176.300 0.327 0.000 1.096 4 D CA 0.248 54.367 54.000 0.198 0.000 0.863 4 D CB 1.619 42.597 40.800 0.297 0.000 1.156 4 D HN 0.395 nan 8.370 nan 0.000 0.450 5 I N 1.421 122.193 120.570 0.338 0.000 2.465 5 I HA 0.448 4.984 4.170 0.611 0.000 0.291 5 I C -0.112 176.208 176.117 0.339 0.000 1.014 5 I CA -0.891 60.635 61.300 0.377 0.000 1.093 5 I CB 1.965 40.178 38.000 0.355 0.000 1.267 5 I HN 0.261 nan 8.210 nan 0.000 0.431 6 A N 5.844 128.743 122.820 0.131 0.000 2.324 6 A HA 0.830 5.517 4.320 0.611 0.000 0.330 6 A C -1.030 176.406 177.584 -0.247 0.000 1.165 6 A CA -0.572 51.315 52.037 -0.251 0.000 0.813 6 A CB 1.786 20.139 19.000 -1.078 0.000 1.197 6 A HN 0.504 nan 8.150 nan 0.000 0.484 7 V N 2.490 122.180 119.914 -0.373 0.000 2.888 7 V HA 0.569 5.056 4.120 0.611 0.000 0.309 7 V C -1.762 174.087 176.094 -0.408 0.000 1.114 7 V CA -0.629 61.456 62.300 -0.359 0.000 0.940 7 V CB 1.875 33.313 31.823 -0.641 0.000 1.021 7 V HN 0.830 nan 8.190 nan 0.000 0.426 8 Y N 4.319 124.464 120.300 -0.258 0.000 2.304 8 Y HA 0.494 5.411 4.550 0.612 0.000 0.328 8 Y C -0.197 175.538 175.900 -0.274 0.000 1.123 8 Y CA 0.527 58.474 58.100 -0.257 0.000 1.218 8 Y CB 1.431 39.735 38.460 -0.260 0.000 1.207 8 Y HN 0.790 nan 8.280 nan 0.000 0.495 9 W N 1.764 122.908 121.300 -0.260 0.000 2.950 9 W HA 0.568 5.594 4.660 0.609 0.000 0.340 9 W C 0.249 176.630 176.519 -0.230 0.000 1.139 9 W CA -0.335 56.850 57.345 -0.266 0.000 1.188 9 W CB 2.028 31.319 29.460 -0.280 0.000 1.426 9 W HN 0.663 nan 8.180 nan 0.000 0.531 10 G N 2.391 110.444 108.800 -1.245 0.000 2.163 10 G HA2 -0.306 4.020 3.960 0.611 0.000 0.213 10 G HA3 -0.306 4.020 3.960 0.611 0.000 0.213 10 G C 0.421 175.027 174.900 -0.490 0.000 0.991 10 G CA 0.327 44.865 45.100 -0.936 0.000 0.653 10 G HN 0.469 nan 8.290 nan 0.000 0.518 11 Q N 0.003 119.488 119.800 -0.526 0.000 2.451 11 Q HA 0.259 4.966 4.340 0.611 0.000 0.206 11 Q C 0.721 176.466 176.000 -0.426 0.000 0.947 11 Q CA 0.643 56.233 55.803 -0.355 0.000 0.937 11 Q CB 0.455 28.972 28.738 -0.368 0.000 1.025 11 Q HN 0.491 nan 8.270 nan 0.000 0.511 12 N N -0.984 117.391 118.700 -0.541 0.000 2.425 12 N HA 0.035 5.142 4.740 0.611 0.000 0.289 12 N C -0.656 174.577 175.510 -0.462 0.000 1.074 12 N CA -0.393 52.290 53.050 -0.611 0.000 0.905 12 N CB 0.587 38.316 38.487 -1.264 0.000 1.586 12 N HN -0.055 nan 8.380 nan 0.000 0.490 13 F N 2.746 122.374 119.950 -0.538 0.000 2.154 13 F HA -0.106 4.790 4.527 0.614 0.000 0.301 13 F C 1.193 176.850 175.800 -0.239 0.000 1.087 13 F CA 1.736 59.416 58.000 -0.533 0.000 1.274 13 F CB 0.372 39.166 39.000 -0.343 0.000 1.009 13 F HN 0.513 nan 8.300 nan 0.000 0.485 14 D N 0.505 120.803 120.400 -0.171 0.000 2.325 14 D HA -0.023 4.984 4.640 0.611 0.000 0.225 14 D C 0.446 176.731 176.300 -0.026 0.000 1.096 14 D CA 0.165 54.102 54.000 -0.106 0.000 0.844 14 D CB -0.449 40.362 40.800 0.017 0.000 0.925 14 D HN 0.598 nan 8.370 nan 0.000 0.513 15 E N 0.817 120.989 120.200 -0.045 0.000 2.392 15 E HA 0.074 4.791 4.350 0.611 0.000 0.256 15 E C 0.402 177.041 176.600 0.065 0.000 1.145 15 E CA -0.785 55.651 56.400 0.059 0.000 0.929 15 E CB 1.278 30.922 29.700 -0.092 0.000 0.998 15 E HN -0.119 nan 8.360 nan 0.000 0.442 16 R N 1.450 122.006 120.500 0.093 0.000 2.523 16 R HA -0.065 4.641 4.340 0.611 0.000 0.281 16 R C -0.109 176.338 176.300 0.244 0.000 0.969 16 R CA 0.452 56.625 56.100 0.121 0.000 1.093 16 R CB 0.277 30.650 30.300 0.121 0.000 0.917 16 R HN 0.716 nan 8.270 nan 0.000 0.408 17 S N 3.859 119.648 115.700 0.148 0.000 2.572 17 S HA -0.095 4.742 4.470 0.611 0.000 0.267 17 S C 1.272 175.870 174.600 -0.003 0.000 1.361 17 S CA -0.589 57.684 58.200 0.123 0.000 1.009 17 S CB 0.778 63.967 63.200 -0.018 0.000 0.888 17 S HN 0.697 nan 8.310 nan 0.000 0.553 18 L N 1.612 122.559 121.223 -0.459 0.000 2.017 18 L HA -0.107 4.600 4.340 0.611 0.000 0.208 18 L C 2.668 179.248 176.870 -0.482 0.000 1.073 18 L CA 2.442 56.633 54.840 -1.080 0.000 0.745 18 L CB -1.373 39.791 42.059 -1.492 0.000 0.894 18 L HN 0.988 nan 8.230 nan 0.000 0.432 19 E N -0.603 119.422 120.200 -0.292 0.000 2.110 19 E HA -0.200 4.516 4.350 0.611 0.000 0.193 19 E C 1.972 178.553 176.600 -0.032 0.000 0.988 19 E CA 1.200 57.535 56.400 -0.108 0.000 0.804 19 E CB -0.620 28.972 29.700 -0.180 0.000 0.745 19 E HN 0.504 nan 8.360 nan 0.000 0.458 20 A N 1.319 124.109 122.820 -0.050 0.000 1.969 20 A HA -0.098 4.589 4.320 0.611 0.000 0.218 20 A C 2.374 179.996 177.584 0.063 0.000 1.169 20 A CA 1.716 53.760 52.037 0.012 0.000 0.635 20 A CB -0.855 18.155 19.000 0.017 0.000 0.810 20 A HN 0.294 nan 8.150 nan 0.000 0.445 21 T N -0.811 113.771 114.554 0.046 0.000 2.746 21 T HA -0.173 4.544 4.350 0.611 0.000 0.267 21 T C 1.883 176.697 174.700 0.191 0.000 1.039 21 T CA 1.682 63.864 62.100 0.137 0.000 1.142 21 T CB -0.562 68.317 68.868 0.019 0.000 0.866 21 T HN 0.586 nan 8.240 nan 0.000 0.444 22 c N 1.584 120.219 118.600 0.058 0.000 2.450 22 c HA -0.021 4.916 4.570 0.611 0.000 0.279 22 c C 2.401 176.540 174.090 0.082 0.000 1.335 22 c CA 0.083 56.455 56.329 0.071 0.000 1.749 22 c CB -0.895 41.598 42.510 -0.027 0.000 1.963 22 c HN 0.534 nan 8.230 nan 0.000 0.501 23 D N 0.927 121.388 120.400 0.103 0.000 2.350 23 D HA -0.091 4.916 4.640 0.611 0.000 0.216 23 D C 2.172 178.521 176.300 0.083 0.000 0.968 23 D CA 1.655 55.719 54.000 0.106 0.000 0.894 23 D CB -0.373 40.499 40.800 0.120 0.000 0.909 23 D HN 0.667 nan 8.370 nan 0.000 0.520 24 T N -2.832 111.774 114.554 0.087 0.000 2.915 24 T HA 0.026 4.743 4.350 0.611 0.000 0.269 24 T C 1.863 176.557 174.700 -0.009 0.000 1.071 24 T CA 1.382 63.513 62.100 0.052 0.000 1.132 24 T CB -0.160 68.729 68.868 0.035 0.000 0.878 24 T HN 0.196 nan 8.240 nan 0.000 0.479 25 G N 1.383 110.165 108.800 -0.029 0.000 2.162 25 G HA2 -0.338 3.989 3.960 0.611 0.000 0.260 25 G HA3 -0.338 3.989 3.960 0.611 0.000 0.260 25 G C 0.723 175.528 174.900 -0.158 0.000 0.976 25 G CA 0.509 45.570 45.100 -0.065 0.000 0.655 25 G HN 0.633 nan 8.290 nan 0.000 0.533 26 N N -1.041 117.456 118.700 -0.339 0.000 2.424 26 N HA 0.162 5.269 4.740 0.611 0.000 0.178 26 N C -0.007 175.160 175.510 -0.573 0.000 1.060 26 N CA 0.440 53.158 53.050 -0.553 0.000 0.901 26 N CB 0.174 38.137 38.487 -0.873 0.000 0.979 26 N HN 0.568 nan 8.380 nan 0.000 0.451 27 Y N -1.055 119.268 120.300 0.038 0.000 2.429 27 Y HA 0.538 5.471 4.550 0.639 0.000 0.342 27 Y C 0.614 176.520 175.900 0.010 0.000 1.004 27 Y CA -1.045 57.079 58.100 0.039 0.000 1.075 27 Y CB 1.575 40.047 38.460 0.020 0.000 1.214 27 Y HN -0.194 nan 8.280 nan 0.000 0.455 28 A N 1.648 124.589 122.820 0.201 0.000 2.044 28 A HA 0.212 4.899 4.320 0.611 0.000 0.213 28 A C -0.580 176.939 177.584 -0.108 0.000 1.169 28 A CA 0.813 52.875 52.037 0.043 0.000 0.724 28 A CB -0.015 19.055 19.000 0.116 0.000 0.840 28 A HN 0.695 nan 8.150 nan 0.000 0.463 29 Y N -1.741 118.566 120.300 0.012 0.000 2.442 29 Y HA 0.561 5.478 4.550 0.611 0.000 0.344 29 Y C -0.616 175.166 175.900 -0.196 0.000 0.976 29 Y CA -0.997 57.044 58.100 -0.099 0.000 1.040 29 Y CB 2.230 40.568 38.460 -0.204 0.000 1.228 29 Y HN -0.162 nan 8.280 nan 0.000 0.451 30 V N 5.035 124.916 119.914 -0.056 0.000 2.444 30 V HA 0.443 4.930 4.120 0.611 0.000 0.294 30 V C -0.514 175.459 176.094 -0.200 0.000 1.022 30 V CA -0.795 61.383 62.300 -0.203 0.000 0.850 30 V CB 1.534 33.223 31.823 -0.224 0.000 0.992 30 V HN 0.574 nan 8.190 nan 0.000 0.426 31 I N 5.967 126.343 120.570 -0.324 0.000 2.330 31 I HA 0.428 4.965 4.170 0.611 0.000 0.286 31 I C -0.140 175.869 176.117 -0.179 0.000 1.025 31 I CA -0.298 60.801 61.300 -0.335 0.000 1.197 31 I CB 1.219 38.746 38.000 -0.787 0.000 1.358 31 I HN 0.428 nan 8.210 nan 0.000 0.467 32 I N 5.749 126.286 120.570 -0.056 0.000 2.452 32 I HA 0.285 4.822 4.170 0.611 0.000 0.287 32 I C 0.906 176.970 176.117 -0.089 0.000 1.079 32 I CA 0.241 61.568 61.300 0.044 0.000 1.387 32 I CB 0.579 38.645 38.000 0.110 0.000 1.404 32 I HN 0.649 nan 8.210 nan 0.000 0.522 33 G N 6.283 114.883 108.800 -0.334 0.000 2.513 33 G HA2 0.768 5.094 3.960 0.611 0.000 0.317 33 G HA3 0.768 5.094 3.960 0.611 0.000 0.317 33 G C -1.232 173.375 174.900 -0.488 0.000 1.277 33 G CA -0.262 44.200 45.100 -1.063 0.000 0.955 33 G HN 0.369 nan 8.290 nan 0.000 0.484 34 F N 0.015 120.045 119.950 0.134 0.000 2.654 34 F HA 0.349 5.244 4.527 0.613 0.000 0.308 34 F C -0.341 175.518 175.800 0.099 0.000 1.108 34 F CA -0.853 57.210 58.000 0.106 0.000 0.957 34 F CB 2.405 41.435 39.000 0.049 0.000 1.309 34 F HN 0.373 nan 8.300 nan 0.000 0.446 35 L N 3.762 125.142 121.223 0.262 0.000 2.404 35 L HA 0.271 4.978 4.340 0.611 0.000 0.277 35 L C 0.813 177.843 176.870 0.266 0.000 1.184 35 L CA 0.083 55.059 54.840 0.226 0.000 1.013 35 L CB -0.471 41.684 42.059 0.159 0.000 1.318 35 L HN 0.616 nan 8.230 nan 0.000 0.435 36 N N 0.690 119.518 118.700 0.212 0.000 2.230 36 N HA 0.055 5.162 4.740 0.611 0.000 0.202 36 N C -0.537 175.038 175.510 0.107 0.000 1.119 36 N CA -0.237 52.887 53.050 0.123 0.000 0.851 36 N CB 0.378 38.961 38.487 0.161 0.000 0.990 36 N HN 0.378 nan 8.380 nan 0.000 0.497 37 T N 1.511 116.132 114.554 0.112 0.000 2.890 37 T HA 0.591 5.307 4.350 0.611 0.000 0.295 37 T C -1.163 173.623 174.700 0.144 0.000 0.993 37 T CA -0.556 61.572 62.100 0.047 0.000 0.979 37 T CB 0.599 69.510 68.868 0.072 0.000 0.967 37 T HN 0.274 nan 8.240 nan 0.000 0.441 38 F N -0.349 119.661 119.950 0.100 0.000 2.799 38 F HA 0.742 5.636 4.527 0.611 0.000 0.316 38 F C 0.029 175.868 175.800 0.066 0.000 1.155 38 F CA -0.588 57.436 58.000 0.041 0.000 0.916 38 F CB 0.456 39.463 39.000 0.012 0.000 1.294 38 F HN 1.000 nan 8.300 nan 0.000 0.447 39 G N -0.182 108.791 108.800 0.289 0.000 2.795 39 G HA2 0.423 4.750 3.960 0.611 0.000 0.664 39 G HA3 0.423 4.750 3.960 0.611 0.000 0.664 39 G C 0.562 175.505 174.900 0.071 0.000 1.381 39 G CA 0.380 45.588 45.100 0.179 0.000 0.853 39 G HN 2.987 nan 8.290 nan 0.000 0.545 40 G N -1.120 107.708 108.800 0.047 0.000 2.341 40 G HA2 0.351 4.678 3.960 0.611 0.000 0.292 40 G HA3 0.351 4.678 3.960 0.611 0.000 0.292 40 G C 2.084 176.992 174.900 0.014 0.000 1.021 40 G CA 1.080 46.191 45.100 0.019 0.000 0.905 40 G HN 3.134 nan 8.290 nan 0.000 0.508 41 G N -2.007 106.805 108.800 0.020 0.000 2.205 41 G HA2 -0.282 4.045 3.960 0.611 0.000 0.261 41 G HA3 -0.282 4.045 3.960 0.611 0.000 0.261 41 G C 0.428 175.336 174.900 0.013 0.000 0.980 41 G CA 1.045 46.153 45.100 0.014 0.000 0.632 41 G HN 1.105 nan 8.290 nan 0.000 0.533 42 Q N 0.561 120.372 119.800 0.019 0.000 2.299 42 Q HA 0.514 5.221 4.340 0.611 0.000 0.246 42 Q C 0.423 176.431 176.000 0.013 0.000 0.935 42 Q CA 0.402 56.215 55.803 0.017 0.000 0.887 42 Q CB 1.169 29.919 28.738 0.020 0.000 1.223 42 Q HN 0.220 nan 8.270 nan 0.000 0.439 43 T N 2.256 116.808 114.554 -0.002 0.000 2.909 43 T HA 0.351 5.068 4.350 0.611 0.000 0.289 43 T C -2.316 172.357 174.700 -0.046 0.000 1.005 43 T CA -1.899 60.179 62.100 -0.036 0.000 1.084 43 T CB 0.598 69.450 68.868 -0.027 0.000 0.975 43 T HN 0.322 nan 8.240 nan 0.000 0.509 44 P HA 0.466 nan 4.420 nan 0.000 0.271 44 P C -1.486 175.808 177.300 -0.011 0.000 1.218 44 P CA -0.406 62.630 63.100 -0.107 0.000 0.780 44 P CB 0.629 32.043 31.700 -0.478 0.000 0.901 45 A N 2.737 125.611 122.820 0.090 0.000 2.572 45 A HA 0.681 5.368 4.320 0.611 0.000 0.295 45 A C -1.085 176.595 177.584 0.160 0.000 1.072 45 A CA -0.802 51.305 52.037 0.117 0.000 0.691 45 A CB 0.990 20.043 19.000 0.089 0.000 1.291 45 A HN 0.442 nan 8.150 nan 0.000 0.404 46 L N 1.034 122.356 121.223 0.166 0.000 2.343 46 L HA 0.534 5.241 4.340 0.611 0.000 0.275 46 L C -0.574 176.400 176.870 0.172 0.000 1.056 46 L CA -0.526 54.425 54.840 0.185 0.000 0.804 46 L CB 1.512 43.695 42.059 0.206 0.000 1.203 46 L HN 0.722 nan 8.230 nan 0.000 0.440 47 D N 3.406 123.920 120.400 0.190 0.000 2.378 47 D HA 0.256 5.262 4.640 0.611 0.000 0.265 47 D C -0.303 176.100 176.300 0.172 0.000 1.229 47 D CA -0.336 53.761 54.000 0.161 0.000 0.914 47 D CB 0.840 41.732 40.800 0.154 0.000 1.140 47 D HN 0.457 nan 8.370 nan 0.000 0.516 48 I N -0.118 120.548 120.570 0.161 0.000 3.376 48 I HA 0.315 4.852 4.170 0.611 0.000 0.347 48 I C -0.032 176.114 176.117 0.048 0.000 1.453 48 I CA -0.694 60.696 61.300 0.150 0.000 1.044 48 I CB -0.019 38.154 38.000 0.287 0.000 1.668 48 I HN 0.021 nan 8.210 nan 0.000 0.490 49 S N 2.098 117.782 115.700 -0.026 0.000 3.549 49 S HA -0.209 4.628 4.470 0.611 0.000 0.366 49 S C 1.451 175.960 174.600 -0.152 0.000 1.012 49 S CA 0.985 59.102 58.200 -0.137 0.000 1.141 49 S CB -1.692 61.351 63.200 -0.263 0.000 0.910 49 S HN 1.501 nan 8.310 nan 0.000 0.471 50 G N -0.261 108.521 108.800 -0.030 0.000 2.179 50 G HA2 -0.320 4.006 3.960 0.611 0.000 0.260 50 G HA3 -0.320 4.006 3.960 0.611 0.000 0.260 50 G C -0.076 174.964 174.900 0.234 0.000 0.977 50 G CA 0.397 45.531 45.100 0.057 0.000 0.641 50 G HN 0.780 nan 8.290 nan 0.000 0.533 51 H N 0.706 119.926 119.070 0.250 0.000 2.732 51 H HA 0.421 5.345 4.556 0.613 0.000 0.351 51 H C 0.837 176.292 175.328 0.212 0.000 1.090 51 H CA 0.714 56.883 56.048 0.203 0.000 1.431 51 H CB 1.329 31.200 29.762 0.181 0.000 1.447 51 H HN 0.231 nan 8.280 nan 0.000 0.582 52 S N 3.650 119.539 115.700 0.315 0.000 2.488 52 S HA 0.057 4.894 4.470 0.611 0.000 0.278 52 S C -1.432 173.315 174.600 0.244 0.000 1.259 52 S CA -1.285 57.056 58.200 0.234 0.000 1.061 52 S CB 0.520 63.822 63.200 0.170 0.000 0.910 52 S HN 0.408 nan 8.310 nan 0.000 0.491 53 P HA -0.044 nan 4.420 nan 0.000 0.215 53 P C 1.477 178.986 177.300 0.349 0.000 1.157 53 P CA 1.004 64.365 63.100 0.436 0.000 0.863 53 P CB -0.004 31.954 31.700 0.430 0.000 0.787 54 S N -0.416 115.419 115.700 0.225 0.000 2.382 54 S HA -0.092 4.745 4.470 0.611 0.000 0.228 54 S C 2.211 176.864 174.600 0.088 0.000 1.027 54 S CA 1.500 59.789 58.200 0.148 0.000 0.991 54 S CB -1.499 61.762 63.200 0.102 0.000 0.823 54 S HN 0.289 nan 8.310 nan 0.000 0.469 55 G N 1.496 110.345 108.800 0.082 0.000 2.448 55 G HA2 -0.123 4.203 3.960 0.611 0.000 0.219 55 G HA3 -0.123 4.203 3.960 0.611 0.000 0.219 55 G C 1.236 176.119 174.900 -0.029 0.000 1.127 55 G CA 0.439 45.561 45.100 0.036 0.000 0.766 55 G HN 0.454 nan 8.290 nan 0.000 0.552 56 L N 0.038 121.223 121.223 -0.064 0.000 2.275 56 L HA -0.006 4.701 4.340 0.611 0.000 0.215 56 L C 2.592 179.333 176.870 -0.215 0.000 1.119 56 L CA 0.993 55.692 54.840 -0.235 0.000 0.790 56 L CB -0.321 41.439 42.059 -0.498 0.000 0.919 56 L HN 0.390 nan 8.230 nan 0.000 0.443 57 E N 1.041 121.186 120.200 -0.091 0.000 2.068 57 E HA -0.258 4.458 4.350 0.611 0.000 0.207 57 E C -0.642 175.916 176.600 -0.070 0.000 1.032 57 E CA 2.261 58.632 56.400 -0.049 0.000 0.839 57 E CB -0.661 29.046 29.700 0.010 0.000 0.758 57 E HN 0.303 nan 8.360 nan 0.000 0.457 58 P HA -0.133 nan 4.420 nan 0.000 0.219 58 P C 1.055 178.317 177.300 -0.064 0.000 1.150 58 P CA 1.383 64.452 63.100 -0.051 0.000 0.814 58 P CB -0.099 31.572 31.700 -0.048 0.000 0.787 59 Q N -0.280 119.446 119.800 -0.123 0.000 2.084 59 Q HA -0.102 4.604 4.340 0.611 0.000 0.202 59 Q C 2.409 178.311 176.000 -0.163 0.000 0.978 59 Q CA 1.223 56.929 55.803 -0.161 0.000 0.844 59 Q CB -0.597 27.974 28.738 -0.278 0.000 0.898 59 Q HN 0.296 nan 8.270 nan 0.000 0.426 60 I N 0.945 121.388 120.570 -0.212 0.000 2.179 60 I HA -0.294 4.243 4.170 0.611 0.000 0.242 60 I C 2.203 178.256 176.117 -0.106 0.000 1.088 60 I CA 1.312 62.494 61.300 -0.197 0.000 1.357 60 I CB -0.221 37.660 38.000 -0.200 0.000 1.051 60 I HN 0.126 nan 8.210 nan 0.000 0.409 61 K N -0.364 119.998 120.400 -0.064 0.000 2.103 61 K HA -0.266 4.421 4.320 0.611 0.000 0.207 61 K C 2.165 178.748 176.600 -0.029 0.000 1.048 61 K CA 1.729 57.995 56.287 -0.036 0.000 0.930 61 K CB -0.405 32.085 32.500 -0.016 0.000 0.716 61 K HN 0.353 nan 8.250 nan 0.000 0.444 62 H N 0.509 119.522 119.070 -0.095 0.000 2.321 62 H HA -0.104 4.815 4.556 0.605 0.000 0.300 62 H C 1.956 177.230 175.328 -0.089 0.000 1.087 62 H CA 1.835 57.831 56.048 -0.086 0.000 1.319 62 H CB -0.394 29.310 29.762 -0.096 0.000 1.379 62 H HN 0.168 nan 8.280 nan 0.000 0.501 63 c N 0.710 119.213 118.600 -0.160 0.000 2.398 63 c HA -0.184 4.753 4.570 0.611 0.000 0.276 63 c C 2.681 176.655 174.090 -0.193 0.000 1.222 63 c CA 1.528 57.737 56.329 -0.201 0.000 1.746 63 c CB -0.921 41.489 42.510 -0.166 0.000 2.039 63 c HN 0.709 nan 8.230 nan 0.000 0.470 64 Q N 0.874 120.589 119.800 -0.142 0.000 2.170 64 Q HA -0.157 4.550 4.340 0.611 0.000 0.203 64 Q C 2.337 178.266 176.000 -0.118 0.000 0.976 64 Q CA 1.904 57.642 55.803 -0.108 0.000 0.858 64 Q CB -0.314 28.384 28.738 -0.067 0.000 0.907 64 Q HN 0.873 nan 8.270 nan 0.000 0.433 65 S N 0.785 116.396 115.700 -0.148 0.000 2.442 65 S HA -0.089 4.748 4.470 0.611 0.000 0.236 65 S C 1.399 175.902 174.600 -0.162 0.000 1.007 65 S CA 0.785 58.903 58.200 -0.136 0.000 0.965 65 S CB -0.006 63.117 63.200 -0.129 0.000 0.773 65 S HN 0.207 nan 8.310 nan 0.000 0.504 66 K N 1.268 121.531 120.400 -0.228 0.000 2.577 66 K HA 0.235 4.922 4.320 0.611 0.000 0.210 66 K C -0.373 176.150 176.600 -0.127 0.000 1.048 66 K CA -0.181 55.994 56.287 -0.187 0.000 1.188 66 K CB -0.090 32.260 32.500 -0.249 0.000 0.910 66 K HN 0.221 nan 8.250 nan 0.000 0.483 67 N N 0.478 119.110 118.700 -0.113 0.000 2.725 67 N HA -0.147 4.960 4.740 0.611 0.000 0.249 67 N C -0.803 174.642 175.510 -0.107 0.000 1.103 67 N CA 0.620 53.613 53.050 -0.094 0.000 0.707 67 N CB -1.499 36.944 38.487 -0.074 0.000 1.043 67 N HN -0.007 nan 8.380 nan 0.000 0.553 68 V N 0.740 120.585 119.914 -0.115 0.000 2.394 68 V HA 0.188 4.675 4.120 0.611 0.000 0.282 68 V C 0.822 176.839 176.094 -0.128 0.000 1.031 68 V CA -0.673 61.558 62.300 -0.115 0.000 0.881 68 V CB 1.792 33.565 31.823 -0.084 0.000 0.982 68 V HN 0.010 nan 8.190 nan 0.000 0.451 69 K N 3.523 123.812 120.400 -0.184 0.000 2.339 69 K HA 0.462 5.149 4.320 0.611 0.000 0.286 69 K C -0.815 175.767 176.600 -0.030 0.000 1.050 69 K CA -0.273 55.935 56.287 -0.132 0.000 0.956 69 K CB 1.302 33.641 32.500 -0.268 0.000 0.990 69 K HN 0.463 nan 8.250 nan 0.000 0.475 70 V N 5.855 125.767 119.914 -0.003 0.000 2.357 70 V HA 0.326 4.813 4.120 0.611 0.000 0.284 70 V C -0.131 175.998 176.094 0.059 0.000 1.018 70 V CA -0.793 61.500 62.300 -0.012 0.000 0.841 70 V CB 0.681 32.459 31.823 -0.075 0.000 0.991 70 V HN 0.591 nan 8.190 nan 0.000 0.437 71 L N 4.810 126.073 121.223 0.067 0.000 2.322 71 L HA 0.662 5.369 4.340 0.611 0.000 0.269 71 L C -0.652 176.256 176.870 0.063 0.000 1.012 71 L CA -0.942 53.962 54.840 0.107 0.000 0.815 71 L CB 1.964 44.122 42.059 0.164 0.000 1.295 71 L HN 0.439 nan 8.230 nan 0.000 0.438 72 L N 0.907 122.164 121.223 0.058 0.000 2.307 72 L HA 0.463 5.170 4.340 0.611 0.000 0.284 72 L C -0.118 176.785 176.870 0.056 0.000 1.023 72 L CA 0.316 55.158 54.840 0.004 0.000 0.810 72 L CB 1.759 43.692 42.059 -0.210 0.000 1.231 72 L HN 0.548 nan 8.230 nan 0.000 0.423 73 S N 5.707 121.467 115.700 0.100 0.000 2.457 73 S HA 0.632 5.468 4.470 0.611 0.000 0.289 73 S C -0.274 174.485 174.600 0.266 0.000 1.163 73 S CA -0.818 57.539 58.200 0.262 0.000 1.078 73 S CB 0.156 63.636 63.200 0.466 0.000 0.987 73 S HN 0.572 nan 8.310 nan 0.000 0.482 74 I N 2.411 123.080 120.570 0.166 0.000 2.437 74 I HA 0.878 5.415 4.170 0.611 0.000 0.298 74 I C 0.883 176.995 176.117 -0.008 0.000 0.984 74 I CA -0.254 61.085 61.300 0.064 0.000 1.214 74 I CB 0.968 38.856 38.000 -0.186 0.000 1.365 74 I HN 0.846 nan 8.210 nan 0.000 0.469 75 G N 3.704 112.375 108.800 -0.215 0.000 2.848 75 G HA2 0.296 4.623 3.960 0.611 0.000 0.246 75 G HA3 0.296 4.623 3.960 0.611 0.000 0.246 75 G C 0.348 174.785 174.900 -0.772 0.000 1.374 75 G CA -0.025 44.349 45.100 -1.210 0.000 0.982 75 G HN 2.458 nan 8.290 nan 0.000 0.563 76 G N -1.391 107.020 108.800 -0.647 0.000 2.462 76 G HA2 0.382 4.708 3.960 0.611 0.000 0.685 76 G HA3 0.382 4.708 3.960 0.611 0.000 0.685 76 G C -1.497 173.136 174.900 -0.444 0.000 1.295 76 G CA 0.506 44.893 45.100 -1.189 0.000 0.941 76 G HN 1.057 nan 8.290 nan 0.000 0.554 77 P HA 0.052 nan 4.420 nan 0.000 0.217 77 P C 0.601 177.879 177.300 -0.036 0.000 1.150 77 P CA 2.062 65.044 63.100 -0.196 0.000 0.832 77 P CB 0.027 31.591 31.700 -0.226 0.000 0.787 78 K N -2.024 118.366 120.400 -0.017 0.000 2.512 78 K HA 0.696 5.382 4.320 0.611 0.000 0.263 78 K C -0.801 175.869 176.600 0.117 0.000 0.966 78 K CA -0.858 55.459 56.287 0.050 0.000 0.851 78 K CB 2.124 34.629 32.500 0.008 0.000 1.395 78 K HN 0.068 nan 8.250 nan 0.000 0.440 79 G N 1.225 110.075 108.800 0.084 0.000 2.312 79 G HA2 0.112 4.439 3.960 0.611 0.000 0.347 79 G HA3 0.112 4.439 3.960 0.611 0.000 0.347 79 G C -3.171 171.728 174.900 -0.002 0.000 1.564 79 G CA -0.959 44.209 45.100 0.114 0.000 0.981 79 G HN 0.390 nan 8.290 nan 0.000 0.678 80 P HA 0.293 nan 4.420 nan 0.000 0.225 80 P C -0.936 176.307 177.300 -0.096 0.000 1.813 80 P CA -0.058 62.990 63.100 -0.087 0.000 1.013 80 P CB -0.881 30.787 31.700 -0.053 0.000 1.961 81 Y N -0.221 119.975 120.300 -0.174 0.000 2.393 81 Y HA 0.763 5.680 4.550 0.612 0.000 0.341 81 Y C -0.262 175.513 175.900 -0.209 0.000 0.988 81 Y CA -1.418 56.355 58.100 -0.546 0.000 1.078 81 Y CB 1.549 39.312 38.460 -1.161 0.000 1.203 81 Y HN 0.190 nan 8.280 nan 0.000 0.453 82 S N 3.155 118.812 115.700 -0.071 0.000 2.596 82 S HA 0.719 5.555 4.470 0.611 0.000 0.270 82 S C -1.753 172.966 174.600 0.198 0.000 1.155 82 S CA -0.881 57.388 58.200 0.114 0.000 0.827 82 S CB 1.993 65.223 63.200 0.051 0.000 1.130 82 S HN 0.944 nan 8.310 nan 0.000 0.467 83 L N 1.573 122.845 121.223 0.081 0.000 2.559 83 L HA 0.467 5.173 4.340 0.611 0.000 0.276 83 L C -0.348 176.455 176.870 -0.111 0.000 1.457 83 L CA 0.014 54.818 54.840 -0.059 0.000 0.708 83 L CB 0.773 42.596 42.059 -0.393 0.000 0.987 83 L HN 0.819 nan 8.230 nan 0.000 0.518 84 D N -0.902 119.483 120.400 -0.026 0.000 2.323 84 D HA 0.055 5.062 4.640 0.611 0.000 0.209 84 D C 0.939 177.229 176.300 -0.017 0.000 0.973 84 D CA 0.693 54.683 54.000 -0.017 0.000 0.874 84 D CB 0.474 41.278 40.800 0.007 0.000 0.930 84 D HN 0.507 nan 8.370 nan 0.000 0.521 85 S N -0.564 115.127 115.700 -0.015 0.000 2.593 85 S HA 0.391 5.228 4.470 0.611 0.000 0.297 85 S C 0.980 175.571 174.600 -0.015 0.000 1.112 85 S CA -0.826 57.369 58.200 -0.009 0.000 1.043 85 S CB 2.703 65.904 63.200 0.003 0.000 1.054 85 S HN -0.137 nan 8.310 nan 0.000 0.516 86 R N 0.903 121.398 120.500 -0.009 0.000 2.115 86 R HA -0.049 4.658 4.340 0.611 0.000 0.230 86 R C 2.454 178.753 176.300 -0.002 0.000 1.111 86 R CA 1.320 57.415 56.100 -0.009 0.000 0.976 86 R CB -0.618 29.679 30.300 -0.004 0.000 0.870 86 R HN 0.740 nan 8.270 nan 0.000 0.445 87 S N 0.797 116.501 115.700 0.006 0.000 2.382 87 S HA -0.155 4.682 4.470 0.611 0.000 0.228 87 S C 1.334 175.945 174.600 0.018 0.000 1.027 87 S CA 1.423 59.632 58.200 0.015 0.000 0.991 87 S CB -0.159 63.052 63.200 0.018 0.000 0.823 87 S HN 0.212 nan 8.310 nan 0.000 0.469 88 D N 1.467 121.874 120.400 0.012 0.000 2.104 88 D HA -0.055 4.952 4.640 0.611 0.000 0.194 88 D C 2.241 178.541 176.300 0.000 0.000 0.994 88 D CA 1.419 55.430 54.000 0.019 0.000 0.830 88 D CB -0.680 40.134 40.800 0.024 0.000 0.959 88 D HN 0.498 nan 8.370 nan 0.000 0.452 89 A N 0.932 123.739 122.820 -0.022 0.000 1.877 89 A HA -0.244 4.442 4.320 0.611 0.000 0.216 89 A C 2.043 179.630 177.584 0.005 0.000 1.186 89 A CA 2.029 54.049 52.037 -0.029 0.000 0.620 89 A CB -0.791 18.190 19.000 -0.033 0.000 0.822 89 A HN 0.245 nan 8.150 nan 0.000 0.443 90 N N 0.279 118.990 118.700 0.019 0.000 2.120 90 N HA -0.158 4.949 4.740 0.611 0.000 0.188 90 N C 1.164 176.727 175.510 0.089 0.000 1.024 90 N CA 1.962 55.041 53.050 0.048 0.000 0.852 90 N CB -0.321 38.193 38.487 0.045 0.000 1.003 90 N HN 0.419 nan 8.380 nan 0.000 0.424 91 D N 0.018 120.461 120.400 0.070 0.000 2.097 91 D HA -0.146 4.860 4.640 0.611 0.000 0.195 91 D C 1.921 178.292 176.300 0.118 0.000 0.989 91 D CA 0.708 54.761 54.000 0.088 0.000 0.827 91 D CB -0.536 40.296 40.800 0.053 0.000 0.966 91 D HN 0.261 nan 8.370 nan 0.000 0.456 92 L N 0.885 122.144 121.223 0.060 0.000 2.093 92 L HA -0.028 4.679 4.340 0.611 0.000 0.208 92 L C 2.125 179.084 176.870 0.149 0.000 1.085 92 L CA 1.511 56.379 54.840 0.046 0.000 0.755 92 L CB -0.800 41.160 42.059 -0.165 0.000 0.904 92 L HN -0.030 nan 8.230 nan 0.000 0.435 93 A N -1.206 121.699 122.820 0.141 0.000 1.877 93 A HA -0.152 4.535 4.320 0.611 0.000 0.216 93 A C 2.257 180.091 177.584 0.417 0.000 1.186 93 A CA 2.054 54.229 52.037 0.230 0.000 0.620 93 A CB -1.089 17.990 19.000 0.133 0.000 0.822 93 A HN 0.274 nan 8.150 nan 0.000 0.443 94 V N -1.297 118.844 119.914 0.380 0.000 2.343 94 V HA -0.267 4.220 4.120 0.611 0.000 0.247 94 V C 2.356 178.610 176.094 0.267 0.000 1.051 94 V CA 2.069 64.586 62.300 0.362 0.000 1.036 94 V CB -1.047 30.934 31.823 0.263 0.000 0.654 94 V HN 0.719 nan 8.190 nan 0.000 0.451 95 Y N 0.675 121.055 120.300 0.134 0.000 2.114 95 Y HA -0.228 4.689 4.550 0.611 0.000 0.284 95 Y C 2.200 178.178 175.900 0.130 0.000 1.143 95 Y CA 1.745 59.898 58.100 0.088 0.000 1.135 95 Y CB -0.334 38.172 38.460 0.077 0.000 0.980 95 Y HN 0.143 nan 8.280 nan 0.000 0.499 96 L N -1.318 120.008 121.223 0.171 0.000 2.046 96 L HA -0.208 4.499 4.340 0.611 0.000 0.208 96 L C 2.346 179.290 176.870 0.124 0.000 1.077 96 L CA 1.440 56.381 54.840 0.168 0.000 0.747 96 L CB -0.785 41.376 42.059 0.171 0.000 0.896 96 L HN 0.268 nan 8.230 nan 0.000 0.432 97 F N 1.169 121.105 119.950 -0.023 0.000 2.102 97 F HA -0.195 4.698 4.527 0.611 0.000 0.298 97 F C 2.263 177.940 175.800 -0.206 0.000 1.105 97 F CA 1.673 59.595 58.000 -0.131 0.000 1.239 97 F CB -0.583 38.305 39.000 -0.188 0.000 0.991 97 F HN 0.104 nan 8.300 nan 0.000 0.474 98 N N -0.327 118.203 118.700 -0.283 0.000 2.188 98 N HA -0.187 4.920 4.740 0.611 0.000 0.184 98 N C 1.242 176.494 175.510 -0.430 0.000 1.018 98 N CA 1.125 53.944 53.050 -0.385 0.000 0.858 98 N CB -0.129 38.218 38.487 -0.234 0.000 0.989 98 N HN 0.270 nan 8.380 nan 0.000 0.426 99 N N -0.409 117.982 118.700 -0.515 0.000 2.402 99 N HA 0.050 5.157 4.740 0.611 0.000 0.174 99 N C 0.646 175.618 175.510 -0.896 0.000 1.027 99 N CA 0.795 53.364 53.050 -0.801 0.000 0.891 99 N CB 0.191 37.934 38.487 -1.241 0.000 1.016 99 N HN 0.186 nan 8.380 nan 0.000 0.439 100 F N -0.454 119.305 119.950 -0.318 0.000 2.667 100 F HA 0.352 5.245 4.527 0.611 0.000 0.288 100 F C 1.610 177.307 175.800 -0.172 0.000 1.086 100 F CA -0.010 57.864 58.000 -0.210 0.000 1.297 100 F CB 0.232 39.118 39.000 -0.190 0.000 1.059 100 F HN -0.168 nan 8.300 nan 0.000 0.624 101 L N 0.150 121.330 121.223 -0.071 0.000 2.640 101 L HA 0.305 5.012 4.340 0.611 0.000 0.230 101 L C -0.241 176.522 176.870 -0.178 0.000 1.123 101 L CA 0.370 55.133 54.840 -0.128 0.000 0.900 101 L CB 0.164 42.067 42.059 -0.260 0.000 1.146 101 L HN -0.016 nan 8.230 nan 0.000 0.484 102 L N -0.707 120.331 121.223 -0.307 0.000 2.354 102 L HA 0.540 5.247 4.340 0.611 0.000 0.264 102 L C -2.374 174.354 176.870 -0.236 0.000 1.008 102 L CA -2.005 52.645 54.840 -0.318 0.000 0.819 102 L CB 2.149 43.881 42.059 -0.545 0.000 1.339 102 L HN -0.282 nan 8.230 nan 0.000 0.420 103 P HA 0.137 nan 4.420 nan 0.000 0.271 103 P C -2.575 174.582 177.300 -0.238 0.000 1.233 103 P CA -1.023 61.981 63.100 -0.160 0.000 0.789 103 P CB -0.427 31.215 31.700 -0.097 0.000 0.951 104 P HA 0.068 nan 4.420 nan 0.000 0.268 104 P C 0.650 177.660 177.300 -0.484 0.000 1.205 104 P CA 0.375 63.202 63.100 -0.455 0.000 0.771 104 P CB 0.265 31.600 31.700 -0.608 0.000 0.858 105 G N 0.991 109.609 108.800 -0.304 0.000 3.393 105 G HA2 0.015 4.342 3.960 0.611 0.000 0.255 105 G HA3 0.015 4.342 3.960 0.611 0.000 0.255 105 G C 0.442 175.349 174.900 0.012 0.000 1.097 105 G CA -0.129 44.917 45.100 -0.089 0.000 0.780 105 G HN 0.729 nan 8.290 nan 0.000 0.540 106 H N -0.716 118.311 119.070 -0.072 0.000 3.395 106 H HA -0.195 4.728 4.556 0.611 0.000 0.222 106 H C 1.546 176.846 175.328 -0.046 0.000 1.099 106 H CA 1.058 57.074 56.048 -0.055 0.000 1.182 106 H CB -1.509 28.227 29.762 -0.043 0.000 1.188 106 H HN 0.469 nan 8.280 nan 0.000 0.317 107 S N -0.034 115.670 115.700 0.005 0.000 2.612 107 S HA 0.036 4.872 4.470 0.611 0.000 0.193 107 S C 1.551 176.139 174.600 -0.020 0.000 0.898 107 S CA 0.586 58.787 58.200 0.002 0.000 0.872 107 S CB 0.500 63.698 63.200 -0.003 0.000 0.843 107 S HN 0.364 nan 8.310 nan 0.000 0.611 108 E N 2.451 122.627 120.200 -0.041 0.000 2.993 108 E HA 0.190 4.906 4.350 0.611 0.000 0.408 108 E C 0.438 177.003 176.600 -0.059 0.000 0.684 108 E CA 0.723 57.099 56.400 -0.040 0.000 2.506 108 E CB 0.004 29.680 29.700 -0.040 0.000 1.463 108 E HN 0.600 nan 8.360 nan 0.000 0.530 109 N N -1.334 117.311 118.700 -0.091 0.000 3.308 109 N HA 0.402 5.509 4.740 0.611 0.000 0.276 109 N C -1.738 173.653 175.510 -0.197 0.000 1.533 109 N CA -0.959 52.024 53.050 -0.112 0.000 0.878 109 N CB 1.054 39.503 38.487 -0.063 0.000 1.566 109 N HN 0.145 nan 8.380 nan 0.000 0.546 110 R N -1.111 119.263 120.500 -0.210 0.000 2.508 110 R HA 0.382 5.089 4.340 0.611 0.000 0.283 110 R C -2.384 173.762 176.300 -0.256 0.000 1.120 110 R CA -1.378 54.508 56.100 -0.356 0.000 0.958 110 R CB 1.847 31.917 30.300 -0.383 0.000 1.215 110 R HN 0.362 nan 8.270 nan 0.000 0.427 111 P HA -0.188 nan 4.420 nan 0.000 0.216 111 P C 0.086 177.453 177.300 0.112 0.000 1.157 111 P CA 1.484 64.505 63.100 -0.130 0.000 0.880 111 P CB 0.154 31.727 31.700 -0.212 0.000 0.791 112 F N -1.404 118.558 119.950 0.019 0.000 2.660 112 F HA 0.306 5.202 4.527 0.615 0.000 0.297 112 F C 1.764 177.548 175.800 -0.027 0.000 1.132 112 F CA -0.471 57.558 58.000 0.049 0.000 1.372 112 F CB -0.350 38.732 39.000 0.136 0.000 1.003 112 F HN 0.025 nan 8.300 nan 0.000 0.524 113 G N 1.635 110.491 108.800 0.093 0.000 2.547 113 G HA2 -0.361 3.966 3.960 0.611 0.000 0.271 113 G HA3 -0.361 3.966 3.960 0.611 0.000 0.271 113 G C 0.467 175.344 174.900 -0.039 0.000 1.209 113 G CA 0.107 45.215 45.100 0.014 0.000 0.959 113 G HN 0.331 nan 8.290 nan 0.000 0.563 114 N N 2.010 120.688 118.700 -0.037 0.000 2.370 114 N HA 0.419 5.526 4.740 0.611 0.000 0.198 114 N C 0.934 176.421 175.510 -0.037 0.000 1.156 114 N CA 0.937 53.946 53.050 -0.067 0.000 0.839 114 N CB 0.020 38.466 38.487 -0.069 0.000 0.989 114 N HN 0.972 nan 8.380 nan 0.000 0.468 115 A N 0.180 123.005 122.820 0.009 0.000 2.371 115 A HA 0.427 5.114 4.320 0.611 0.000 0.257 115 A C 0.083 177.692 177.584 0.041 0.000 1.089 115 A CA -0.202 51.855 52.037 0.033 0.000 0.794 115 A CB 0.694 19.734 19.000 0.067 0.000 1.029 115 A HN 0.007 nan 8.150 nan 0.000 0.488 116 V N 3.711 123.646 119.914 0.036 0.000 2.407 116 V HA 0.250 4.737 4.120 0.611 0.000 0.291 116 V C -0.376 175.766 176.094 0.079 0.000 1.018 116 V CA -0.575 61.749 62.300 0.040 0.000 0.842 116 V CB 0.973 32.799 31.823 0.006 0.000 0.996 116 V HN 0.760 nan 8.190 nan 0.000 0.426 117 L N 3.567 124.867 121.223 0.129 0.000 2.464 117 L HA 0.305 5.011 4.340 0.611 0.000 0.264 117 L C 1.410 178.353 176.870 0.121 0.000 1.199 117 L CA 0.615 55.534 54.840 0.132 0.000 0.818 117 L CB 0.308 42.473 42.059 0.177 0.000 1.102 117 L HN 0.576 nan 8.230 nan 0.000 0.473 118 D N 0.538 121.016 120.400 0.130 0.000 2.340 118 D HA 0.249 5.256 4.640 0.611 0.000 0.220 118 D C 0.690 177.149 176.300 0.265 0.000 1.039 118 D CA 0.734 54.839 54.000 0.175 0.000 0.866 118 D CB 0.880 41.760 40.800 0.132 0.000 0.913 118 D HN 0.650 nan 8.370 nan 0.000 0.523 119 G N 0.068 109.007 108.800 0.231 0.000 2.315 119 G HA2 0.304 4.631 3.960 0.611 0.000 0.294 119 G HA3 0.304 4.631 3.960 0.611 0.000 0.294 119 G C -1.926 173.102 174.900 0.213 0.000 1.300 119 G CA -0.755 44.524 45.100 0.299 0.000 0.843 119 G HN -0.058 nan 8.290 nan 0.000 0.527 120 I N 0.908 121.657 120.570 0.297 0.000 2.498 120 I HA 0.436 4.973 4.170 0.611 0.000 0.290 120 I C -1.226 175.134 176.117 0.405 0.000 1.032 120 I CA -0.608 60.859 61.300 0.277 0.000 1.073 120 I CB 1.682 39.853 38.000 0.285 0.000 1.251 120 I HN 0.631 nan 8.210 nan 0.000 0.426 121 D N 5.086 125.701 120.400 0.358 0.000 2.256 121 D HA 0.411 5.417 4.640 0.611 0.000 0.240 121 D C -1.116 175.468 176.300 0.474 0.000 1.062 121 D CA -0.201 54.058 54.000 0.431 0.000 0.832 121 D CB 0.855 41.905 40.800 0.417 0.000 1.135 121 D HN 0.069 nan 8.370 nan 0.000 0.484 122 F N 2.943 122.969 119.950 0.128 0.000 2.377 122 F HA 0.200 5.093 4.527 0.610 0.000 0.360 122 F C 0.511 176.329 175.800 0.030 0.000 1.147 122 F CA -0.444 57.592 58.000 0.059 0.000 1.170 122 F CB 0.471 39.472 39.000 0.001 0.000 1.339 122 F HN 0.541 nan 8.300 nan 0.000 0.552 123 H N 3.749 122.897 119.070 0.131 0.000 2.452 123 H HA 0.356 5.278 4.556 0.610 0.000 0.240 123 H C -0.334 174.932 175.328 -0.103 0.000 1.498 123 H CA -0.467 55.628 56.048 0.079 0.000 1.142 123 H CB -0.082 29.820 29.762 0.234 0.000 1.599 123 H HN 0.206 nan 8.280 nan 0.000 0.527 124 I N 2.242 122.771 120.570 -0.068 0.000 2.421 124 I HA -0.006 4.531 4.170 0.611 0.000 0.291 124 I C 1.108 177.181 176.117 -0.074 0.000 1.089 124 I CA 0.351 61.573 61.300 -0.130 0.000 1.354 124 I CB 0.850 38.608 38.000 -0.402 0.000 1.413 124 I HN 0.610 nan 8.210 nan 0.000 0.513 125 E N 5.805 126.011 120.200 0.010 0.000 2.452 125 E HA 0.058 4.775 4.350 0.611 0.000 0.197 125 E C 0.031 176.642 176.600 0.019 0.000 1.022 125 E CA 0.420 56.820 56.400 -0.000 0.000 0.890 125 E CB 0.411 30.152 29.700 0.069 0.000 0.918 125 E HN 0.735 nan 8.360 nan 0.000 0.496 126 H N -4.604 114.485 119.070 0.031 0.000 2.981 126 H HA 0.479 5.402 4.556 0.611 0.000 0.327 126 H C 0.551 175.895 175.328 0.028 0.000 1.342 126 H CA -0.567 55.462 56.048 -0.030 0.000 1.123 126 H CB 0.987 30.669 29.762 -0.134 0.000 1.851 126 H HN 0.031 nan 8.280 nan 0.000 0.531 127 G N -0.519 108.429 108.800 0.246 0.000 2.194 127 G HA2 0.112 4.439 3.960 0.611 0.000 0.236 127 G HA3 0.112 4.439 3.960 0.611 0.000 0.236 127 G C 0.905 175.912 174.900 0.178 0.000 0.987 127 G CA 0.717 45.948 45.100 0.219 0.000 0.635 127 G HN 1.991 nan 8.290 nan 0.000 0.520 128 G N -0.188 108.703 108.800 0.151 0.000 2.782 128 G HA2 0.156 4.483 3.960 0.611 0.000 0.228 128 G HA3 0.156 4.483 3.960 0.611 0.000 0.228 128 G C -0.694 174.331 174.900 0.208 0.000 1.372 128 G CA 0.333 45.510 45.100 0.129 0.000 0.862 128 G HN 0.841 nan 8.290 nan 0.000 0.547 129 P HA -0.060 nan 4.420 nan 0.000 0.220 129 P C 1.602 179.084 177.300 0.304 0.000 1.148 129 P CA 1.857 65.105 63.100 0.247 0.000 0.803 129 P CB -0.315 31.471 31.700 0.142 0.000 0.782 130 S N 0.076 115.884 115.700 0.180 0.000 4.106 130 S HA -0.250 4.587 4.470 0.611 0.000 0.541 130 S C 1.030 175.648 174.600 0.031 0.000 1.846 130 S CA 1.611 59.858 58.200 0.079 0.000 4.137 130 S CB -1.775 61.442 63.200 0.029 0.000 0.892 130 S HN 0.273 nan 8.310 nan 0.000 0.535 131 Q N 0.115 119.859 119.800 -0.093 0.000 2.175 131 Q HA 0.356 5.063 4.340 0.611 0.000 0.225 131 Q C 0.953 176.917 176.000 -0.060 0.000 0.837 131 Q CA 0.116 55.876 55.803 -0.072 0.000 1.032 131 Q CB -0.052 28.633 28.738 -0.088 0.000 1.137 131 Q HN 0.756 nan 8.270 nan 0.000 0.483 132 Y N 0.571 120.964 120.300 0.155 0.000 2.274 132 Y HA -0.281 4.637 4.550 0.612 0.000 0.290 132 Y C 2.599 178.629 175.900 0.217 0.000 1.145 132 Y CA 1.452 59.698 58.100 0.244 0.000 1.203 132 Y CB 0.228 38.884 38.460 0.326 0.000 0.984 132 Y HN 0.226 nan 8.280 nan 0.000 0.533 133 Q N 0.649 120.593 119.800 0.240 0.000 2.084 133 Q HA -0.200 4.507 4.340 0.611 0.000 0.202 133 Q C 2.080 178.115 176.000 0.058 0.000 0.978 133 Q CA 1.629 57.499 55.803 0.111 0.000 0.844 133 Q CB -0.574 28.201 28.738 0.061 0.000 0.898 133 Q HN 0.479 nan 8.270 nan 0.000 0.426 134 L N -0.174 121.079 121.223 0.050 0.000 2.046 134 L HA -0.074 4.633 4.340 0.611 0.000 0.208 134 L C 2.060 178.941 176.870 0.018 0.000 1.077 134 L CA 1.632 56.477 54.840 0.008 0.000 0.747 134 L CB -0.949 41.107 42.059 -0.005 0.000 0.896 134 L HN 0.483 nan 8.230 nan 0.000 0.432 135 L N 0.048 121.322 121.223 0.087 0.000 2.012 135 L HA -0.124 4.582 4.340 0.611 0.000 0.210 135 L C 2.501 179.477 176.870 0.176 0.000 1.073 135 L CA 2.228 57.148 54.840 0.132 0.000 0.748 135 L CB -1.191 40.999 42.059 0.218 0.000 0.891 135 L HN 0.276 nan 8.230 nan 0.000 0.431 136 A N -0.481 122.468 122.820 0.216 0.000 1.902 136 A HA -0.216 4.470 4.320 0.611 0.000 0.217 136 A C 2.090 179.616 177.584 -0.096 0.000 1.181 136 A CA 1.804 53.853 52.037 0.021 0.000 0.623 136 A CB -0.826 18.016 19.000 -0.264 0.000 0.818 136 A HN 0.621 nan 8.150 nan 0.000 0.443 137 N N 0.283 118.925 118.700 -0.097 0.000 2.069 137 N HA -0.121 4.986 4.740 0.611 0.000 0.191 137 N C 1.639 177.029 175.510 -0.201 0.000 1.031 137 N CA 1.708 54.676 53.050 -0.137 0.000 0.852 137 N CB -0.475 37.950 38.487 -0.104 0.000 1.018 137 N HN 0.590 nan 8.380 nan 0.000 0.423 138 I N 0.713 121.145 120.570 -0.229 0.000 2.252 138 I HA -0.192 4.345 4.170 0.611 0.000 0.245 138 I C 2.076 177.756 176.117 -0.729 0.000 1.102 138 I CA 0.705 61.722 61.300 -0.471 0.000 1.385 138 I CB -0.209 37.558 38.000 -0.388 0.000 1.064 138 I HN 0.051 nan 8.210 nan 0.000 0.414 139 L N -0.181 120.854 121.223 -0.313 0.000 2.083 139 L HA -0.210 4.497 4.340 0.611 0.000 0.209 139 L C 2.747 179.623 176.870 0.010 0.000 1.083 139 L CA 1.297 56.119 54.840 -0.030 0.000 0.752 139 L CB -0.498 41.723 42.059 0.270 0.000 0.899 139 L HN 0.237 nan 8.230 nan 0.000 0.433 140 S N -1.020 114.610 115.700 -0.116 0.000 2.382 140 S HA -0.213 4.624 4.470 0.611 0.000 0.228 140 S C 2.295 176.793 174.600 -0.170 0.000 1.027 140 S CA 1.665 59.769 58.200 -0.160 0.000 0.991 140 S CB -0.147 62.942 63.200 -0.185 0.000 0.823 140 S HN 0.428 nan 8.310 nan 0.000 0.469 141 S N -0.084 115.480 115.700 -0.227 0.000 2.382 141 S HA -0.028 4.809 4.470 0.611 0.000 0.228 141 S C 1.579 176.152 174.600 -0.046 0.000 1.027 141 S CA 1.300 59.392 58.200 -0.180 0.000 0.991 141 S CB -0.671 62.370 63.200 -0.266 0.000 0.823 141 S HN 0.721 nan 8.310 nan 0.000 0.469 142 F N 0.980 120.843 119.950 -0.146 0.000 2.234 142 F HA 0.032 4.925 4.527 0.611 0.000 0.299 142 F C 2.734 178.490 175.800 -0.072 0.000 1.087 142 F CA 0.803 58.667 58.000 -0.227 0.000 1.340 142 F CB -0.183 38.435 39.000 -0.638 0.000 1.031 142 F HN 0.179 nan 8.300 nan 0.000 0.500 143 R N 0.970 121.447 120.500 -0.039 0.000 2.152 143 R HA -0.133 4.574 4.340 0.611 0.000 0.232 143 R C 1.679 177.890 176.300 -0.148 0.000 1.117 143 R CA 1.010 56.872 56.100 -0.397 0.000 0.981 143 R CB -0.146 29.791 30.300 -0.604 0.000 0.870 143 R HN 0.347 nan 8.270 nan 0.000 0.451 144 L N -0.857 120.331 121.223 -0.058 0.000 2.554 144 L HA 0.240 4.946 4.340 0.611 0.000 0.225 144 L C 1.524 178.415 176.870 0.035 0.000 1.104 144 L CA 0.138 54.965 54.840 -0.022 0.000 0.866 144 L CB 0.431 42.469 42.059 -0.034 0.000 1.047 144 L HN 0.116 nan 8.230 nan 0.000 0.468 145 A N -0.254 122.620 122.820 0.090 0.000 2.370 145 A HA 0.491 5.177 4.320 0.611 0.000 0.238 145 A C 1.512 179.177 177.584 0.135 0.000 1.289 145 A CA 0.621 52.732 52.037 0.123 0.000 0.885 145 A CB -0.337 18.771 19.000 0.181 0.000 0.961 145 A HN 0.451 nan 8.150 nan 0.000 0.499 146 G N -1.852 107.019 108.800 0.118 0.000 2.229 146 G HA2 -0.166 4.161 3.960 0.611 0.000 0.189 146 G HA3 -0.166 4.161 3.960 0.611 0.000 0.189 146 G C 0.249 175.242 174.900 0.156 0.000 1.000 146 G CA 0.125 45.295 45.100 0.117 0.000 0.663 146 G HN 0.558 nan 8.290 nan 0.000 0.493 147 T N 1.707 116.405 114.554 0.241 0.000 2.929 147 T HA 0.491 5.208 4.350 0.611 0.000 0.331 147 T C -0.337 174.517 174.700 0.257 0.000 1.120 147 T CA -0.276 62.036 62.100 0.354 0.000 0.973 147 T CB 1.596 70.881 68.868 0.694 0.000 1.036 147 T HN 0.210 nan 8.240 nan 0.000 0.502 148 E N 4.197 124.492 120.200 0.158 0.000 1.944 148 E HA 0.339 5.055 4.350 0.611 0.000 0.272 148 E C -0.718 175.979 176.600 0.161 0.000 1.195 148 E CA -0.589 55.845 56.400 0.057 0.000 0.926 148 E CB -0.473 29.259 29.700 0.054 0.000 1.051 148 E HN 0.548 nan 8.360 nan 0.000 0.404 149 F N 1.280 121.307 119.950 0.129 0.000 2.620 149 F HA 0.883 5.776 4.527 0.610 0.000 0.320 149 F C -0.497 175.388 175.800 0.142 0.000 1.069 149 F CA -1.656 56.430 58.000 0.143 0.000 0.953 149 F CB 0.721 39.828 39.000 0.178 0.000 1.322 149 F HN 0.177 nan 8.300 nan 0.000 0.479 150 A N 1.924 124.992 122.820 0.413 0.000 2.295 150 A HA 0.812 5.498 4.320 0.611 0.000 0.318 150 A C -1.222 176.598 177.584 0.393 0.000 1.134 150 A CA -0.811 51.407 52.037 0.303 0.000 0.827 150 A CB 0.870 20.050 19.000 0.301 0.000 1.136 150 A HN 0.837 nan 8.150 nan 0.000 0.493 151 L N 1.878 123.259 121.223 0.263 0.000 2.349 151 L HA 0.574 5.280 4.340 0.611 0.000 0.278 151 L C 0.194 177.253 176.870 0.313 0.000 0.996 151 L CA -0.391 54.635 54.840 0.310 0.000 0.825 151 L CB 2.190 44.328 42.059 0.132 0.000 1.243 151 L HN 0.980 nan 8.230 nan 0.000 0.412 152 T N 0.124 114.837 114.554 0.265 0.000 2.907 152 T HA 0.930 5.646 4.350 0.611 0.000 0.290 152 T C -0.655 173.798 174.700 -0.410 0.000 1.066 152 T CA -0.773 61.238 62.100 -0.148 0.000 1.012 152 T CB 2.548 71.186 68.868 -0.383 0.000 1.184 152 T HN 0.646 nan 8.240 nan 0.000 0.522 153 A N 0.013 122.293 122.820 -0.901 0.000 2.539 153 A HA 0.898 5.585 4.320 0.611 0.000 0.296 153 A C -0.496 176.750 177.584 -0.563 0.000 1.073 153 A CA -0.745 50.794 52.037 -0.831 0.000 0.700 153 A CB 1.398 19.458 19.000 -1.567 0.000 1.296 153 A HN 1.751 nan 8.150 nan 0.000 0.405 154 A N 2.732 125.392 122.820 -0.266 0.000 3.105 154 A HA 0.682 5.369 4.320 0.611 0.000 0.336 154 A C -2.660 174.693 177.584 -0.385 0.000 1.042 154 A CA -1.366 50.565 52.037 -0.177 0.000 0.851 154 A CB -0.019 19.017 19.000 0.061 0.000 1.068 154 A HN 0.535 nan 8.150 nan 0.000 0.477 155 P HA 0.148 nan 4.420 nan 0.000 0.274 155 P C -0.324 176.723 177.300 -0.422 0.000 1.237 155 P CA -0.015 62.883 63.100 -0.336 0.000 0.793 155 P CB 0.852 32.429 31.700 -0.204 0.000 0.977 156 Q N -0.037 119.590 119.800 -0.288 0.000 2.407 156 Q HA 0.116 4.823 4.340 0.611 0.000 0.214 156 Q C 1.254 177.098 176.000 -0.261 0.000 1.043 156 Q CA -0.277 55.338 55.803 -0.314 0.000 0.983 156 Q CB 0.293 28.919 28.738 -0.187 0.000 1.211 156 Q HN 0.586 nan 8.270 nan 0.000 0.564 157 c N -1.915 116.534 118.600 -0.253 0.000 2.576 157 c HA 0.292 5.229 4.570 0.611 0.000 0.267 157 c C 0.677 175.021 174.090 0.424 0.000 1.364 157 c CA -0.832 55.442 56.329 -0.091 0.000 1.723 157 c CB -1.027 41.358 42.510 -0.208 0.000 1.778 157 c HN 0.316 nan 8.230 nan 0.000 0.572 158 V N 1.607 121.699 119.914 0.295 0.000 2.406 158 V HA 0.218 4.704 4.120 0.611 0.000 0.272 158 V C -0.420 175.799 176.094 0.208 0.000 1.043 158 V CA -0.110 62.334 62.300 0.241 0.000 0.915 158 V CB 0.314 32.198 31.823 0.101 0.000 0.988 158 V HN 0.517 nan 8.190 nan 0.000 0.466 159 Y N 8.353 128.599 120.300 -0.090 0.000 2.320 159 Y HA 0.576 5.492 4.550 0.611 0.000 0.334 159 Y C -1.637 174.097 175.900 -0.277 0.000 1.055 159 Y CA -2.093 55.722 58.100 -0.474 0.000 1.143 159 Y CB 1.454 39.317 38.460 -0.995 0.000 1.193 159 Y HN 0.520 nan 8.280 nan 0.000 0.477 160 P HA 0.160 nan 4.420 nan 0.000 0.284 160 P C -1.432 175.600 177.300 -0.446 0.000 1.258 160 P CA -0.493 61.919 63.100 -1.146 0.000 0.824 160 P CB 1.391 32.515 31.700 -0.960 0.000 1.038 161 D N 2.062 122.294 120.400 -0.279 0.000 2.425 161 D HA 0.032 5.039 4.640 0.611 0.000 0.247 161 D C -0.974 175.279 176.300 -0.078 0.000 1.147 161 D CA -1.462 52.505 54.000 -0.053 0.000 0.879 161 D CB 0.726 41.566 40.800 0.066 0.000 1.179 161 D HN 0.176 nan 8.370 nan 0.000 0.456 162 P HA -0.148 nan 4.420 nan 0.000 0.220 162 P C 0.341 177.640 177.300 -0.001 0.000 1.148 162 P CA 1.073 64.155 63.100 -0.029 0.000 0.803 162 P CB 0.368 32.058 31.700 -0.016 0.000 0.782 163 N N -0.503 118.195 118.700 -0.003 0.000 2.439 163 N HA 0.098 5.205 4.740 0.611 0.000 0.176 163 N C 1.687 177.212 175.510 0.025 0.000 1.029 163 N CA 0.748 53.808 53.050 0.017 0.000 0.886 163 N CB 0.054 38.529 38.487 -0.020 0.000 1.057 163 N HN 0.240 nan 8.380 nan 0.000 0.437 164 L N -0.187 121.036 121.223 0.000 0.000 2.858 164 L HA 0.348 5.055 4.340 0.611 0.000 0.251 164 L C 2.087 178.982 176.870 0.041 0.000 1.149 164 L CA -0.134 54.725 54.840 0.032 0.000 0.955 164 L CB 0.333 42.371 42.059 -0.035 0.000 1.289 164 L HN 0.022 nan 8.230 nan 0.000 0.542 165 G N 1.105 109.893 108.800 -0.020 0.000 2.513 165 G HA2 -0.356 3.971 3.960 0.611 0.000 0.219 165 G HA3 -0.356 3.971 3.960 0.611 0.000 0.219 165 G C 1.699 176.570 174.900 -0.049 0.000 1.160 165 G CA 1.896 46.935 45.100 -0.101 0.000 0.767 165 G HN 0.421 nan 8.290 nan 0.000 0.571 166 T N -0.725 113.823 114.554 -0.010 0.000 2.777 166 T HA -0.088 4.629 4.350 0.611 0.000 0.266 166 T C 2.323 177.048 174.700 0.041 0.000 1.040 166 T CA 1.634 63.740 62.100 0.010 0.000 1.141 166 T CB -0.548 68.331 68.868 0.019 0.000 0.868 166 T HN 0.065 nan 8.240 nan 0.000 0.444 167 V N 1.677 121.646 119.914 0.091 0.000 2.343 167 V HA -0.053 4.434 4.120 0.611 0.000 0.247 167 V C 2.721 178.893 176.094 0.130 0.000 1.051 167 V CA 1.440 63.800 62.300 0.099 0.000 1.036 167 V CB -0.798 31.140 31.823 0.191 0.000 0.654 167 V HN 0.475 nan 8.190 nan 0.000 0.451 168 I N 0.678 121.394 120.570 0.244 0.000 2.286 168 I HA -0.272 4.265 4.170 0.611 0.000 0.248 168 I C 2.252 178.452 176.117 0.138 0.000 1.115 168 I CA 1.865 63.336 61.300 0.286 0.000 1.392 168 I CB -0.621 37.515 38.000 0.227 0.000 1.065 168 I HN 0.421 nan 8.210 nan 0.000 0.418 169 N N 0.297 119.039 118.700 0.071 0.000 2.364 169 N HA -0.172 4.935 4.740 0.611 0.000 0.183 169 N C 1.864 177.380 175.510 0.009 0.000 1.022 169 N CA 1.279 54.352 53.050 0.038 0.000 0.883 169 N CB -0.052 38.441 38.487 0.011 0.000 0.965 169 N HN 0.383 nan 8.380 nan 0.000 0.438 170 S N 0.398 116.087 115.700 -0.019 0.000 2.507 170 S HA 0.098 4.935 4.470 0.611 0.000 0.235 170 S C 1.311 175.864 174.600 -0.078 0.000 0.988 170 S CA 0.605 58.768 58.200 -0.062 0.000 0.944 170 S CB -0.025 63.110 63.200 -0.109 0.000 0.762 170 S HN 0.374 nan 8.310 nan 0.000 0.526 171 A N -0.373 122.415 122.820 -0.053 0.000 3.021 171 A HA -0.218 4.469 4.320 0.611 0.000 0.257 171 A C 1.531 179.043 177.584 -0.121 0.000 1.277 171 A CA 1.442 53.454 52.037 -0.042 0.000 1.012 171 A CB -3.139 15.847 19.000 -0.024 0.000 1.147 171 A HN 0.666 nan 8.150 nan 0.000 0.861 172 T N -1.421 112.968 114.554 -0.274 0.000 2.995 172 T HA 0.220 4.937 4.350 0.611 0.000 0.269 172 T C 0.423 174.835 174.700 -0.481 0.000 1.091 172 T CA 1.228 63.071 62.100 -0.430 0.000 1.128 172 T CB -0.457 68.037 68.868 -0.623 0.000 0.891 172 T HN 0.475 nan 8.240 nan 0.000 0.492 173 F N 2.007 121.871 119.950 -0.142 0.000 2.427 173 F HA 0.297 5.191 4.527 0.611 0.000 0.352 173 F C 1.429 177.161 175.800 -0.112 0.000 1.100 173 F CA -0.880 57.023 58.000 -0.162 0.000 1.191 173 F CB 0.802 39.672 39.000 -0.217 0.000 1.128 173 F HN 0.018 nan 8.300 nan 0.000 0.533 174 D N 2.045 122.498 120.400 0.088 0.000 2.178 174 D HA 0.044 5.051 4.640 0.611 0.000 0.202 174 D C 0.537 176.859 176.300 0.036 0.000 0.974 174 D CA 0.991 55.028 54.000 0.060 0.000 0.841 174 D CB 0.285 41.134 40.800 0.082 0.000 0.953 174 D HN 0.480 nan 8.370 nan 0.000 0.478 175 A N -0.115 122.653 122.820 -0.086 0.000 2.604 175 A HA 0.662 5.349 4.320 0.611 0.000 0.295 175 A C -1.395 175.827 177.584 -0.602 0.000 1.067 175 A CA -0.586 51.302 52.037 -0.248 0.000 0.683 175 A CB 1.512 20.308 19.000 -0.340 0.000 1.281 175 A HN 0.015 nan 8.150 nan 0.000 0.407 176 I N 0.412 120.663 120.570 -0.531 0.000 2.619 176 I HA 0.464 5.001 4.170 0.611 0.000 0.292 176 I C -1.623 174.192 176.117 -0.504 0.000 1.100 176 I CA -0.340 60.538 61.300 -0.702 0.000 1.043 176 I CB 2.130 39.915 38.000 -0.359 0.000 1.239 176 I HN 0.803 nan 8.210 nan 0.000 0.420 177 W N 5.697 126.892 121.300 -0.175 0.000 2.336 177 W HA 0.670 5.699 4.660 0.615 0.000 0.315 177 W C -1.029 175.303 176.519 -0.312 0.000 1.016 177 W CA -1.163 56.111 57.345 -0.119 0.000 1.318 177 W CB 0.134 29.543 29.460 -0.086 0.000 1.247 177 W HN -0.043 nan 8.180 nan 0.000 0.414 178 V N 3.948 123.657 119.914 -0.341 0.000 2.555 178 V HA 0.055 4.542 4.120 0.611 0.000 0.286 178 V C 0.555 176.140 176.094 -0.849 0.000 1.044 178 V CA -0.540 61.212 62.300 -0.914 0.000 1.026 178 V CB 0.810 31.650 31.823 -1.639 0.000 0.981 178 V HN 0.534 nan 8.190 nan 0.000 0.480 179 Q N 4.293 123.601 119.800 -0.821 0.000 2.381 179 Q HA 0.243 4.950 4.340 0.611 0.000 0.243 179 Q C -0.780 174.641 176.000 -0.965 0.000 1.154 179 Q CA 0.002 55.234 55.803 -0.951 0.000 0.899 179 Q CB 0.119 28.184 28.738 -1.122 0.000 1.396 179 Q HN 0.662 nan 8.270 nan 0.000 0.485 180 F N 3.946 123.648 119.950 -0.413 0.000 2.669 180 F HA 0.164 5.057 4.527 0.610 0.000 0.353 180 F C -0.423 175.423 175.800 0.076 0.000 1.192 180 F CA -0.515 57.370 58.000 -0.191 0.000 1.317 180 F CB -0.559 38.284 39.000 -0.261 0.000 1.652 180 F HN 0.365 nan 8.300 nan 0.000 0.608 181 Y N -3.160 117.196 120.300 0.094 0.000 2.713 181 Y HA 0.359 5.276 4.550 0.612 0.000 0.335 181 Y C 0.230 176.148 175.900 0.031 0.000 1.222 181 Y CA -2.383 55.780 58.100 0.104 0.000 1.061 181 Y CB 0.447 38.972 38.460 0.109 0.000 1.314 181 Y HN -0.032 nan 8.280 nan 0.000 0.453 182 N N 0.890 119.731 118.700 0.235 0.000 2.714 182 N HA -0.237 4.870 4.740 0.611 0.000 0.250 182 N C -1.036 174.498 175.510 0.040 0.000 1.117 182 N CA 1.376 54.492 53.050 0.109 0.000 0.719 182 N CB -1.040 37.493 38.487 0.077 0.000 1.081 182 N HN 0.815 nan 8.380 nan 0.000 0.557 183 N N -1.210 117.528 118.700 0.064 0.000 3.049 183 N HA 0.162 5.269 4.740 0.611 0.000 0.241 183 N C -2.471 173.092 175.510 0.089 0.000 1.323 183 N CA -0.781 52.300 53.050 0.052 0.000 0.824 183 N CB 1.199 39.697 38.487 0.019 0.000 1.557 183 N HN -0.253 nan 8.380 nan 0.000 0.612 184 P HA -0.103 nan 4.420 nan 0.000 0.221 184 P C 1.224 178.574 177.300 0.084 0.000 1.145 184 P CA 1.021 64.169 63.100 0.080 0.000 0.795 184 P CB 0.494 32.226 31.700 0.054 0.000 0.775 185 Q N -1.305 118.545 119.800 0.082 0.000 2.291 185 Q HA -0.094 4.612 4.340 0.611 0.000 0.205 185 Q C 1.396 177.472 176.000 0.128 0.000 0.970 185 Q CA 1.392 57.247 55.803 0.088 0.000 0.876 185 Q CB -0.549 28.234 28.738 0.075 0.000 0.935 185 Q HN 0.406 nan 8.270 nan 0.000 0.455 186 c N -2.150 116.550 118.600 0.166 0.000 3.486 186 c HA 0.565 5.501 4.570 0.611 0.000 0.264 186 c C 0.741 175.032 174.090 0.334 0.000 1.756 186 c CA -0.621 55.861 56.329 0.255 0.000 1.764 186 c CB -0.578 42.117 42.510 0.308 0.000 3.238 186 c HN 0.150 nan 8.230 nan 0.000 0.524 187 S N -0.951 114.908 115.700 0.265 0.000 2.704 187 S HA 0.681 5.518 4.470 0.611 0.000 0.296 187 S C -1.017 173.752 174.600 0.282 0.000 1.138 187 S CA -0.468 57.925 58.200 0.322 0.000 0.875 187 S CB 1.011 64.414 63.200 0.337 0.000 1.151 187 S HN 0.379 nan 8.310 nan 0.000 0.500 188 Y N 2.266 122.684 120.300 0.197 0.000 2.597 188 Y HA 0.425 5.343 4.550 0.614 0.000 0.336 188 Y C 0.234 176.210 175.900 0.127 0.000 1.216 188 Y CA 1.227 59.409 58.100 0.138 0.000 1.463 188 Y CB 0.248 38.788 38.460 0.134 0.000 1.303 188 Y HN 1.085 nan 8.280 nan 0.000 0.576 189 S N 1.561 116.985 115.700 -0.461 0.000 2.604 189 S HA 0.360 5.197 4.470 0.611 0.000 0.296 189 S C -0.610 173.778 174.600 -0.353 0.000 1.097 189 S CA -0.594 57.428 58.200 -0.297 0.000 0.883 189 S CB 0.550 63.710 63.200 -0.067 0.000 1.081 189 S HN 1.096 nan 8.310 nan 0.000 0.448 190 S N 1.135 116.682 115.700 -0.256 0.000 3.711 190 S HA -0.003 4.833 4.470 0.611 0.000 0.374 190 S C 1.285 175.761 174.600 -0.207 0.000 0.969 190 S CA 1.215 59.312 58.200 -0.171 0.000 1.198 190 S CB -1.827 61.315 63.200 -0.095 0.000 0.903 190 S HN 2.675 nan 8.310 nan 0.000 0.493 191 G N 0.592 109.211 108.800 -0.301 0.000 2.390 191 G HA2 -0.311 4.015 3.960 0.611 0.000 0.299 191 G HA3 -0.311 4.015 3.960 0.611 0.000 0.299 191 G C -0.300 174.582 174.900 -0.031 0.000 1.002 191 G CA 0.571 45.633 45.100 -0.062 0.000 0.979 191 G HN 1.124 nan 8.290 nan 0.000 0.513 192 N N -1.128 117.427 118.700 -0.241 0.000 2.519 192 N HA 0.605 5.712 4.740 0.611 0.000 0.291 192 N C 0.214 175.720 175.510 -0.007 0.000 1.107 192 N CA 0.218 53.248 53.050 -0.033 0.000 0.904 192 N CB 1.132 39.587 38.487 -0.054 0.000 1.500 192 N HN 0.526 nan 8.380 nan 0.000 0.510 193 A N 2.747 125.666 122.820 0.165 0.000 2.423 193 A HA 0.146 4.833 4.320 0.611 0.000 0.246 193 A C 1.440 179.037 177.584 0.023 0.000 1.278 193 A CA -0.101 52.008 52.037 0.121 0.000 0.903 193 A CB -0.347 18.567 19.000 -0.144 0.000 0.997 193 A HN 0.812 nan 8.150 nan 0.000 0.510 194 E N 0.703 120.926 120.200 0.039 0.000 2.031 194 E HA -0.189 4.528 4.350 0.611 0.000 0.193 194 E C 2.104 178.737 176.600 0.056 0.000 0.994 194 E CA 1.313 57.736 56.400 0.039 0.000 0.800 194 E CB -0.177 29.548 29.700 0.042 0.000 0.752 194 E HN 0.560 nan 8.360 nan 0.000 0.447 195 A N 1.115 123.976 122.820 0.068 0.000 1.908 195 A HA -0.197 4.489 4.320 0.611 0.000 0.218 195 A C 2.164 179.827 177.584 0.131 0.000 1.181 195 A CA 1.555 53.650 52.037 0.096 0.000 0.627 195 A CB -0.754 18.302 19.000 0.094 0.000 0.818 195 A HN 0.412 nan 8.150 nan 0.000 0.445 196 L N -0.595 120.700 121.223 0.119 0.000 1.994 196 L HA -0.129 4.578 4.340 0.611 0.000 0.208 196 L C 2.479 179.375 176.870 0.043 0.000 1.071 196 L CA 2.350 57.240 54.840 0.083 0.000 0.745 196 L CB -0.539 41.565 42.059 0.074 0.000 0.892 196 L HN 0.445 nan 8.230 nan 0.000 0.431 197 M N -0.515 119.110 119.600 0.041 0.000 2.159 197 M HA -0.182 4.664 4.480 0.611 0.000 0.263 197 M C 1.884 178.275 176.300 0.153 0.000 1.063 197 M CA 1.457 56.809 55.300 0.086 0.000 1.110 197 M CB -0.570 32.044 32.600 0.025 0.000 1.374 197 M HN 0.349 nan 8.290 nan 0.000 0.411 198 N N 0.769 119.540 118.700 0.119 0.000 2.188 198 N HA -0.060 5.047 4.740 0.611 0.000 0.184 198 N C 1.724 177.320 175.510 0.144 0.000 1.018 198 N CA 1.651 54.764 53.050 0.105 0.000 0.858 198 N CB -0.381 38.155 38.487 0.083 0.000 0.989 198 N HN 0.332 nan 8.380 nan 0.000 0.426 199 A N 1.038 124.001 122.820 0.239 0.000 1.873 199 A HA -0.143 4.544 4.320 0.611 0.000 0.215 199 A C 2.076 179.981 177.584 0.534 0.000 1.186 199 A CA 1.048 53.334 52.037 0.414 0.000 0.616 199 A CB -1.124 18.234 19.000 0.597 0.000 0.823 199 A HN 0.610 nan 8.150 nan 0.000 0.442 200 W N 0.955 122.406 121.300 0.251 0.000 2.338 200 W HA -0.207 4.821 4.660 0.614 0.000 0.304 200 W C 2.135 178.765 176.519 0.184 0.000 1.212 200 W CA 1.814 59.288 57.345 0.215 0.000 1.264 200 W CB -0.326 29.096 29.460 -0.062 0.000 1.142 200 W HN 0.316 nan 8.180 nan 0.000 0.512 201 R N 0.233 120.679 120.500 -0.091 0.000 2.083 201 R HA -0.243 4.464 4.340 0.611 0.000 0.237 201 R C 2.368 178.493 176.300 -0.292 0.000 1.137 201 R CA 2.298 58.262 56.100 -0.228 0.000 0.951 201 R CB -0.689 29.585 30.300 -0.043 0.000 0.851 201 R HN 0.291 nan 8.270 nan 0.000 0.434 202 E N -0.444 119.632 120.200 -0.208 0.000 2.072 202 E HA -0.200 4.516 4.350 0.611 0.000 0.191 202 E C 1.647 177.914 176.600 -0.554 0.000 0.985 202 E CA 1.165 57.345 56.400 -0.368 0.000 0.801 202 E CB -0.096 29.392 29.700 -0.353 0.000 0.750 202 E HN 0.341 nan 8.360 nan 0.000 0.452 203 W N 1.079 122.141 121.300 -0.397 0.000 2.355 203 W HA -0.173 4.855 4.660 0.614 0.000 0.309 203 W C 2.902 179.120 176.519 -0.503 0.000 1.206 203 W CA 1.767 58.886 57.345 -0.377 0.000 1.284 203 W CB -0.426 28.974 29.460 -0.100 0.000 1.145 203 W HN 0.190 nan 8.180 nan 0.000 0.502 204 S N -0.697 114.658 115.700 -0.575 0.000 2.423 204 S HA -0.177 4.660 4.470 0.611 0.000 0.231 204 S C 1.721 176.058 174.600 -0.439 0.000 1.014 204 S CA 1.297 59.082 58.200 -0.692 0.000 0.965 204 S CB -0.570 61.936 63.200 -1.157 0.000 0.785 204 S HN 0.253 nan 8.310 nan 0.000 0.495 205 M N 0.826 120.195 119.600 -0.384 0.000 2.248 205 M HA 0.123 4.970 4.480 0.611 0.000 0.265 205 M C 2.030 178.190 176.300 -0.234 0.000 1.079 205 M CA 1.263 56.407 55.300 -0.260 0.000 1.150 205 M CB -0.050 32.407 32.600 -0.238 0.000 1.366 205 M HN 0.272 nan 8.290 nan 0.000 0.433 206 K N -0.310 119.863 120.400 -0.378 0.000 2.348 206 K HA 0.266 4.953 4.320 0.611 0.000 0.194 206 K C 0.428 176.921 176.600 -0.179 0.000 1.052 206 K CA -0.095 55.979 56.287 -0.356 0.000 1.004 206 K CB 0.386 32.470 32.500 -0.693 0.000 0.873 206 K HN 0.121 nan 8.250 nan 0.000 0.523 207 A N 2.290 125.036 122.820 -0.124 0.000 2.492 207 A HA 0.089 4.776 4.320 0.611 0.000 0.254 207 A C -0.182 177.455 177.584 0.089 0.000 1.091 207 A CA -0.100 52.008 52.037 0.117 0.000 0.768 207 A CB -0.012 19.160 19.000 0.286 0.000 1.028 207 A HN 0.230 nan 8.150 nan 0.000 0.498 208 R N 2.167 122.735 120.500 0.113 0.000 3.701 208 R HA 0.250 4.957 4.340 0.611 0.000 0.210 208 R C -0.167 176.190 176.300 0.095 0.000 1.598 208 R CA 0.155 56.307 56.100 0.087 0.000 1.427 208 R CB -0.091 30.249 30.300 0.066 0.000 1.339 208 R HN 0.672 nan 8.270 nan 0.000 0.720 209 T N -0.840 113.770 114.554 0.095 0.000 2.868 209 T HA 0.194 4.910 4.350 0.611 0.000 0.306 209 T C 0.535 175.289 174.700 0.090 0.000 1.224 209 T CA -0.802 61.352 62.100 0.091 0.000 1.012 209 T CB 1.387 70.310 68.868 0.093 0.000 1.221 209 T HN 0.132 nan 8.240 nan 0.000 0.499 210 K N 1.204 121.660 120.400 0.093 0.000 2.228 210 K HA 0.193 4.880 4.320 0.611 0.000 0.202 210 K C 0.167 176.828 176.600 0.101 0.000 1.051 210 K CA 0.898 57.253 56.287 0.113 0.000 0.960 210 K CB 0.147 32.711 32.500 0.106 0.000 0.743 210 K HN 0.323 nan 8.250 nan 0.000 0.458 211 K N 0.883 121.342 120.400 0.098 0.000 2.507 211 K HA 0.338 5.025 4.320 0.611 0.000 0.251 211 K C -1.012 175.672 176.600 0.140 0.000 0.943 211 K CA -0.629 55.718 56.287 0.099 0.000 0.794 211 K CB 2.649 35.270 32.500 0.202 0.000 1.188 211 K HN -0.312 nan 8.250 nan 0.000 0.428 212 V N 4.296 124.283 119.914 0.120 0.000 2.409 212 V HA 0.482 4.968 4.120 0.611 0.000 0.291 212 V C -0.670 175.615 176.094 0.319 0.000 1.020 212 V CA -0.787 61.657 62.300 0.241 0.000 0.848 212 V CB 0.721 32.676 31.823 0.220 0.000 0.990 212 V HN 0.489 nan 8.190 nan 0.000 0.430 213 F N 4.252 124.322 119.950 0.200 0.000 2.458 213 F HA 0.653 5.544 4.527 0.607 0.000 0.330 213 F C -0.051 175.952 175.800 0.339 0.000 1.082 213 F CA -1.003 57.150 58.000 0.254 0.000 0.995 213 F CB 1.652 40.861 39.000 0.347 0.000 1.170 213 F HN 0.216 nan 8.300 nan 0.000 0.478 214 L N 2.444 123.978 121.223 0.518 0.000 2.260 214 L HA 0.520 5.227 4.340 0.611 0.000 0.289 214 L C 0.545 177.560 176.870 0.241 0.000 1.057 214 L CA -0.088 55.019 54.840 0.445 0.000 0.811 214 L CB 0.675 42.885 42.059 0.251 0.000 1.184 214 L HN 0.720 nan 8.230 nan 0.000 0.429 215 G N 3.114 111.996 108.800 0.136 0.000 2.325 215 G HA2 0.599 4.926 3.960 0.611 0.000 0.298 215 G HA3 0.599 4.926 3.960 0.611 0.000 0.298 215 G C -0.944 174.020 174.900 0.106 0.000 1.134 215 G CA -0.115 45.109 45.100 0.207 0.000 0.876 215 G HN 0.299 nan 8.290 nan 0.000 0.452 216 F N 1.661 121.856 119.950 0.409 0.000 2.603 216 F HA 0.490 5.383 4.527 0.610 0.000 0.317 216 F C -2.254 173.484 175.800 -0.103 0.000 1.066 216 F CA -2.240 55.888 58.000 0.213 0.000 0.941 216 F CB 2.951 41.985 39.000 0.056 0.000 1.291 216 F HN 0.223 nan 8.300 nan 0.000 0.472 217 P HA 0.226 nan 4.420 nan 0.000 0.279 217 P C -0.449 176.837 177.300 -0.022 0.000 1.239 217 P CA -0.113 62.937 63.100 -0.083 0.000 0.789 217 P CB 1.282 32.974 31.700 -0.013 0.000 0.933 218 A N 1.793 124.617 122.820 0.008 0.000 2.218 218 A HA 0.029 4.716 4.320 0.611 0.000 0.209 218 A C 0.595 178.344 177.584 0.275 0.000 1.168 218 A CA 1.242 53.264 52.037 -0.025 0.000 0.804 218 A CB -0.621 18.459 19.000 0.134 0.000 0.834 218 A HN 0.631 nan 8.150 nan 0.000 0.482 219 H N -2.189 116.888 119.070 0.010 0.000 3.064 219 H HA 0.250 5.172 4.556 0.609 0.000 0.352 219 H C -2.743 172.209 175.328 -0.627 0.000 1.260 219 H CA -1.052 54.806 56.048 -0.316 0.000 1.160 219 H CB 1.917 31.539 29.762 -0.233 0.000 1.879 219 H HN -0.127 nan 8.280 nan 0.000 0.544 220 P HA -0.090 nan 4.420 nan 0.000 0.218 220 P C 0.716 177.858 177.300 -0.264 0.000 1.148 220 P CA 1.192 63.916 63.100 -0.627 0.000 0.822 220 P CB 0.423 31.733 31.700 -0.650 0.000 0.784 221 D N -1.038 119.252 120.400 -0.184 0.000 2.317 221 D HA 0.027 5.034 4.640 0.611 0.000 0.211 221 D C 1.842 177.733 176.300 -0.682 0.000 0.966 221 D CA 0.677 54.408 54.000 -0.449 0.000 0.876 221 D CB -0.287 40.099 40.800 -0.689 0.000 0.927 221 D HN 0.073 nan 8.370 nan 0.000 0.519 222 A N 0.306 122.631 122.820 -0.825 0.000 2.067 222 A HA 0.304 4.990 4.320 0.611 0.000 0.219 222 A C 1.164 178.699 177.584 -0.081 0.000 1.158 222 A CA 1.193 52.894 52.037 -0.561 0.000 0.661 222 A CB 0.136 18.944 19.000 -0.319 0.000 0.801 222 A HN 0.218 nan 8.150 nan 0.000 0.452 223 A N -2.954 119.803 122.820 -0.106 0.000 2.566 223 A HA 0.580 5.267 4.320 0.611 0.000 0.292 223 A C 1.067 178.657 177.584 0.010 0.000 1.112 223 A CA 0.081 52.096 52.037 -0.036 0.000 0.707 223 A CB 0.196 19.166 19.000 -0.050 0.000 1.302 223 A HN 0.606 nan 8.150 nan 0.000 0.409 224 G N -0.075 108.751 108.800 0.043 0.000 2.422 224 G HA2 0.311 4.637 3.960 0.611 0.000 0.218 224 G HA3 0.311 4.637 3.960 0.611 0.000 0.218 224 G C 0.650 175.593 174.900 0.070 0.000 1.140 224 G CA 1.661 46.789 45.100 0.047 0.000 0.775 224 G HN 1.991 nan 8.290 nan 0.000 0.545 225 S N -4.258 111.511 115.700 0.114 0.000 2.615 225 S HA 0.525 5.361 4.470 0.611 0.000 0.268 225 S C 0.394 175.133 174.600 0.233 0.000 1.146 225 S CA 0.303 58.592 58.200 0.149 0.000 0.818 225 S CB 1.262 64.532 63.200 0.118 0.000 1.111 225 S HN 1.694 nan 8.310 nan 0.000 0.465 226 G N -0.279 108.684 108.800 0.271 0.000 2.176 226 G HA2 -0.228 4.098 3.960 0.611 0.000 0.232 226 G HA3 -0.228 4.098 3.960 0.611 0.000 0.232 226 G C -0.146 175.005 174.900 0.417 0.000 0.986 226 G CA 0.061 45.382 45.100 0.367 0.000 0.643 226 G HN 1.617 nan 8.290 nan 0.000 0.522 227 Y N 1.264 121.704 120.300 0.233 0.000 2.717 227 Y HA 0.518 5.433 4.550 0.609 0.000 0.330 227 Y C 0.518 176.546 175.900 0.213 0.000 1.217 227 Y CA 0.538 58.744 58.100 0.175 0.000 1.506 227 Y CB 0.382 38.883 38.460 0.069 0.000 1.268 227 Y HN 0.309 nan 8.280 nan 0.000 0.561 228 M N 10.175 129.355 119.600 -0.701 0.000 2.197 228 M HA 0.466 5.313 4.480 0.611 0.000 0.301 228 M C -2.768 172.970 176.300 -0.937 0.000 0.987 228 M CA -2.234 52.594 55.300 -0.787 0.000 0.921 228 M CB 1.784 33.927 32.600 -0.761 0.000 1.569 228 M HN 0.392 nan 8.290 nan 0.000 0.431 229 P HA 0.147 nan 4.420 nan 0.000 0.269 229 P C -2.313 174.740 177.300 -0.411 0.000 1.215 229 P CA -0.837 62.031 63.100 -0.387 0.000 0.780 229 P CB -0.004 31.595 31.700 -0.168 0.000 0.898 230 P HA -0.198 nan 4.420 nan 0.000 0.217 230 P C 1.338 178.344 177.300 -0.490 0.000 1.150 230 P CA 1.575 64.212 63.100 -0.772 0.000 0.832 230 P CB -0.145 30.898 31.700 -1.095 0.000 0.787 231 E N 1.656 121.645 120.200 -0.351 0.000 2.110 231 E HA -0.204 4.513 4.350 0.611 0.000 0.193 231 E C 1.680 178.135 176.600 -0.241 0.000 0.988 231 E CA 1.327 57.572 56.400 -0.258 0.000 0.804 231 E CB -0.750 28.828 29.700 -0.203 0.000 0.745 231 E HN 0.242 nan 8.360 nan 0.000 0.458 232 K N 0.680 120.917 120.400 -0.272 0.000 2.057 232 K HA -0.053 4.634 4.320 0.611 0.000 0.207 232 K C 2.402 178.848 176.600 -0.257 0.000 1.049 232 K CA 1.403 57.555 56.287 -0.225 0.000 0.931 232 K CB -0.098 32.238 32.500 -0.274 0.000 0.714 232 K HN 0.001 nan 8.250 nan 0.000 0.440 233 V N 2.098 121.729 119.914 -0.471 0.000 2.295 233 V HA -0.260 4.226 4.120 0.611 0.000 0.246 233 V C 2.152 177.758 176.094 -0.815 0.000 1.049 233 V CA 1.708 63.612 62.300 -0.661 0.000 1.024 233 V CB -0.397 30.937 31.823 -0.816 0.000 0.648 233 V HN 0.295 nan 8.190 nan 0.000 0.447 234 K N -0.800 119.163 120.400 -0.730 0.000 2.026 234 K HA -0.182 4.504 4.320 0.611 0.000 0.208 234 K C 2.149 178.606 176.600 -0.238 0.000 1.048 234 K CA 1.893 57.801 56.287 -0.632 0.000 0.929 234 K CB -0.373 31.962 32.500 -0.276 0.000 0.713 234 K HN 0.451 nan 8.250 nan 0.000 0.439 235 F N 0.824 120.617 119.950 -0.262 0.000 2.113 235 F HA -0.168 4.724 4.527 0.609 0.000 0.297 235 F C 2.220 177.973 175.800 -0.078 0.000 1.103 235 F CA 1.621 59.528 58.000 -0.154 0.000 1.248 235 F CB -0.127 38.766 39.000 -0.179 0.000 0.999 235 F HN 0.124 nan 8.300 nan 0.000 0.475 236 H N -1.912 117.065 119.070 -0.155 0.000 2.476 236 H HA 0.085 5.007 4.556 0.610 0.000 0.292 236 H C 1.969 177.165 175.328 -0.220 0.000 1.019 236 H CA 0.960 56.898 56.048 -0.184 0.000 1.330 236 H CB 0.459 30.182 29.762 -0.066 0.000 1.451 236 H HN 0.135 nan 8.280 nan 0.000 0.535 237 V N 0.073 119.896 119.914 -0.152 0.000 2.581 237 V HA -0.120 4.366 4.120 0.611 0.000 0.240 237 V C 1.854 177.862 176.094 -0.143 0.000 1.054 237 V CA 0.615 62.787 62.300 -0.215 0.000 1.076 237 V CB -0.362 31.320 31.823 -0.236 0.000 0.748 237 V HN 0.315 nan 8.190 nan 0.000 0.474 238 F N 0.742 120.513 119.950 -0.298 0.000 2.126 238 F HA -0.025 4.865 4.527 0.606 0.000 0.299 238 F C 0.061 175.632 175.800 -0.383 0.000 1.096 238 F CA 0.781 58.549 58.000 -0.387 0.000 1.255 238 F CB -2.542 36.315 39.000 -0.239 0.000 0.997 238 F HN 0.292 nan 8.300 nan 0.000 0.479 239 P HA -0.109 nan 4.420 nan 0.000 0.215 239 P C 1.666 178.885 177.300 -0.135 0.000 1.157 239 P CA 2.258 65.283 63.100 -0.124 0.000 0.863 239 P CB -0.134 31.477 31.700 -0.150 0.000 0.787 240 A N -0.039 122.702 122.820 -0.132 0.000 1.898 240 A HA -0.055 4.631 4.320 0.611 0.000 0.216 240 A C 2.322 179.864 177.584 -0.071 0.000 1.181 240 A CA 1.999 53.993 52.037 -0.071 0.000 0.620 240 A CB -1.617 17.363 19.000 -0.032 0.000 0.819 240 A HN 0.175 nan 8.150 nan 0.000 0.442 241 A N -0.112 122.520 122.820 -0.313 0.000 1.933 241 A HA -0.139 4.548 4.320 0.611 0.000 0.218 241 A C 2.038 179.337 177.584 -0.475 0.000 1.175 241 A CA 1.751 53.481 52.037 -0.510 0.000 0.628 241 A CB -0.426 17.848 19.000 -1.209 0.000 0.814 241 A HN 0.520 nan 8.150 nan 0.000 0.444 242 K N -0.262 119.758 120.400 -0.634 0.000 2.360 242 K HA -0.055 4.632 4.320 0.611 0.000 0.201 242 K C 1.598 178.142 176.600 -0.093 0.000 1.046 242 K CA 0.948 56.969 56.287 -0.444 0.000 0.945 242 K CB -0.041 32.249 32.500 -0.350 0.000 0.750 242 K HN 0.331 nan 8.250 nan 0.000 0.464 243 K N 0.640 121.022 120.400 -0.030 0.000 2.525 243 K HA 0.017 4.704 4.320 0.611 0.000 0.192 243 K C 0.466 177.136 176.600 0.117 0.000 1.029 243 K CA 0.108 56.424 56.287 0.049 0.000 1.029 243 K CB 0.302 32.830 32.500 0.047 0.000 0.814 243 K HN -0.053 nan 8.250 nan 0.000 0.503 244 S N 0.109 115.905 115.700 0.160 0.000 2.508 244 S HA 0.079 4.916 4.470 0.611 0.000 0.284 244 S C 0.944 175.630 174.600 0.143 0.000 1.192 244 S CA -0.826 57.458 58.200 0.140 0.000 1.070 244 S CB 0.497 63.813 63.200 0.195 0.000 1.004 244 S HN 0.319 nan 8.310 nan 0.000 0.493 245 Y N 3.404 123.781 120.300 0.128 0.000 2.571 245 Y HA 0.318 5.235 4.550 0.611 0.000 0.294 245 Y C 1.438 177.410 175.900 0.120 0.000 1.141 245 Y CA 0.717 58.880 58.100 0.105 0.000 1.308 245 Y CB -0.249 38.248 38.460 0.061 0.000 1.002 245 Y HN 0.563 nan 8.280 nan 0.000 0.551 246 K N 0.121 120.309 120.400 -0.353 0.000 2.374 246 K HA 0.050 4.736 4.320 0.611 0.000 0.196 246 K C -0.258 176.390 176.600 0.079 0.000 1.023 246 K CA -0.346 55.835 56.287 -0.176 0.000 1.103 246 K CB -0.055 32.216 32.500 -0.382 0.000 0.848 246 K HN 0.193 nan 8.250 nan 0.000 0.528 247 F N 1.494 121.479 119.950 0.058 0.000 2.571 247 F HA 0.036 4.929 4.527 0.609 0.000 0.390 247 F C 1.128 176.840 175.800 -0.147 0.000 1.043 247 F CA -0.109 57.942 58.000 0.086 0.000 1.164 247 F CB 0.739 39.761 39.000 0.037 0.000 1.049 247 F HN -0.009 nan 8.300 nan 0.000 0.552 248 G N 3.102 111.310 108.800 -0.986 0.000 2.762 248 G HA2 0.464 4.790 3.960 0.611 0.000 0.209 248 G HA3 0.464 4.790 3.960 0.611 0.000 0.209 248 G C 0.593 174.339 174.900 -1.923 0.000 1.134 248 G CA 0.422 44.667 45.100 -1.425 0.000 0.781 248 G HN 1.347 nan 8.290 nan 0.000 0.528 249 G N -0.209 107.357 108.800 -2.057 0.000 2.247 249 G HA2 0.248 4.575 3.960 0.611 0.000 0.229 249 G HA3 0.248 4.575 3.960 0.611 0.000 0.229 249 G C -1.032 173.750 174.900 -0.197 0.000 1.345 249 G CA -0.323 44.122 45.100 -1.091 0.000 1.100 249 G HN 0.952 nan 8.290 nan 0.000 0.473 250 I N -2.631 118.161 120.570 0.369 0.000 2.892 250 I HA 0.895 5.432 4.170 0.611 0.000 0.306 250 I C -0.297 176.161 176.117 0.567 0.000 1.078 250 I CA -1.339 60.309 61.300 0.580 0.000 1.032 250 I CB 2.347 40.752 38.000 0.676 0.000 1.229 250 I HN 0.793 nan 8.210 nan 0.000 0.435 251 M N 5.059 124.930 119.600 0.452 0.000 2.456 251 M HA 0.586 5.433 4.480 0.611 0.000 0.324 251 M C -2.114 174.363 176.300 0.295 0.000 1.124 251 M CA -0.679 54.754 55.300 0.223 0.000 0.959 251 M CB 2.055 34.703 32.600 0.080 0.000 1.692 251 M HN 0.760 nan 8.290 nan 0.000 0.444 252 L N 3.947 125.307 121.223 0.229 0.000 2.346 252 L HA 0.486 5.193 4.340 0.611 0.000 0.276 252 L C -1.161 175.876 176.870 0.277 0.000 1.006 252 L CA -0.593 54.378 54.840 0.219 0.000 0.817 252 L CB 2.170 44.337 42.059 0.181 0.000 1.272 252 L HN 0.716 nan 8.230 nan 0.000 0.421 253 W N 5.576 126.895 121.300 0.032 0.000 2.283 253 W HA 0.346 5.375 4.660 0.615 0.000 0.317 253 W C -1.356 175.222 176.519 0.099 0.000 1.042 253 W CA -0.344 57.029 57.345 0.046 0.000 1.348 253 W CB 1.284 30.673 29.460 -0.119 0.000 1.216 253 W HN 0.722 nan 8.180 nan 0.000 0.404 254 D N 1.124 121.441 120.400 -0.138 0.000 2.825 254 D HA 0.135 5.141 4.640 0.611 0.000 0.327 254 D C 0.522 176.758 176.300 -0.107 0.000 1.277 254 D CA -0.610 53.190 54.000 -0.333 0.000 0.950 254 D CB 0.742 40.938 40.800 -1.007 0.000 1.438 254 D HN -0.011 nan 8.370 nan 0.000 0.526 255 S N -1.613 113.995 115.700 -0.152 0.000 2.370 255 S HA -0.226 4.611 4.470 0.611 0.000 0.226 255 S C 1.644 176.239 174.600 -0.008 0.000 1.033 255 S CA 1.359 59.529 58.200 -0.050 0.000 1.011 255 S CB -0.709 62.490 63.200 -0.002 0.000 0.852 255 S HN 0.467 nan 8.310 nan 0.000 0.457 256 Y N 0.501 120.642 120.300 -0.265 0.000 2.128 256 Y HA -0.160 4.757 4.550 0.612 0.000 0.284 256 Y C 1.759 177.452 175.900 -0.345 0.000 1.154 256 Y CA 1.858 59.741 58.100 -0.362 0.000 1.149 256 Y CB -0.842 37.293 38.460 -0.541 0.000 0.976 256 Y HN 0.407 nan 8.280 nan 0.000 0.505 257 W N 0.314 121.530 121.300 -0.139 0.000 2.381 257 W HA -0.113 4.912 4.660 0.608 0.000 0.301 257 W C 2.352 178.852 176.519 -0.032 0.000 1.205 257 W CA 1.185 58.432 57.345 -0.164 0.000 1.285 257 W CB -0.576 28.853 29.460 -0.051 0.000 1.133 257 W HN 0.073 nan 8.180 nan 0.000 0.521 258 D N -0.478 120.062 120.400 0.234 0.000 2.144 258 D HA -0.157 4.850 4.640 0.611 0.000 0.199 258 D C 1.964 178.387 176.300 0.206 0.000 0.984 258 D CA 1.761 55.920 54.000 0.265 0.000 0.834 258 D CB -0.294 40.684 40.800 0.297 0.000 0.955 258 D HN -0.083 nan 8.370 nan 0.000 0.465 259 T N -0.695 113.924 114.554 0.109 0.000 2.720 259 T HA -0.118 4.599 4.350 0.611 0.000 0.268 259 T C 2.077 176.798 174.700 0.035 0.000 1.037 259 T CA 1.146 63.284 62.100 0.063 0.000 1.144 259 T CB -0.345 68.514 68.868 -0.016 0.000 0.864 259 T HN -0.012 nan 8.240 nan 0.000 0.444 260 V N 1.925 121.828 119.914 -0.018 0.000 2.270 260 V HA -0.149 4.338 4.120 0.611 0.000 0.245 260 V C 2.809 178.994 176.094 0.152 0.000 1.043 260 V CA 2.106 64.412 62.300 0.011 0.000 1.014 260 V CB -0.718 31.064 31.823 -0.068 0.000 0.645 260 V HN 0.665 nan 8.190 nan 0.000 0.447 261 S N -0.685 115.174 115.700 0.264 0.000 2.436 261 S HA -0.114 4.722 4.470 0.611 0.000 0.228 261 S C 1.072 175.819 174.600 0.245 0.000 1.014 261 S CA 0.870 59.262 58.200 0.319 0.000 0.950 261 S CB -0.465 63.000 63.200 0.441 0.000 0.784 261 S HN 0.605 nan 8.310 nan 0.000 0.504 262 N N -0.135 118.700 118.700 0.226 0.000 2.747 262 N HA -0.179 4.928 4.740 0.611 0.000 0.249 262 N C -0.028 175.614 175.510 0.221 0.000 1.107 262 N CA 0.810 53.974 53.050 0.189 0.000 0.707 262 N CB -2.333 36.228 38.487 0.125 0.000 1.054 262 N HN 0.587 nan 8.380 nan 0.000 0.555 263 F N 1.134 121.178 119.950 0.157 0.000 2.102 263 F HA -0.238 4.654 4.527 0.608 0.000 0.298 263 F C 2.415 178.289 175.800 0.123 0.000 1.105 263 F CA 1.941 60.029 58.000 0.148 0.000 1.239 263 F CB -0.127 38.994 39.000 0.201 0.000 0.991 263 F HN 0.290 nan 8.300 nan 0.000 0.474 264 S N -1.070 114.901 115.700 0.452 0.000 2.383 264 S HA -0.182 4.655 4.470 0.611 0.000 0.227 264 S C 2.110 176.773 174.600 0.105 0.000 1.026 264 S CA 1.311 59.687 58.200 0.293 0.000 0.981 264 S CB -0.871 62.461 63.200 0.220 0.000 0.818 264 S HN 0.361 nan 8.310 nan 0.000 0.472 265 S N 2.249 118.002 115.700 0.089 0.000 2.368 265 S HA -0.051 4.786 4.470 0.611 0.000 0.225 265 S C 1.923 176.532 174.600 0.015 0.000 1.030 265 S CA 1.400 59.632 58.200 0.052 0.000 0.999 265 S CB -0.300 62.956 63.200 0.094 0.000 0.844 265 S HN 0.626 nan 8.310 nan 0.000 0.459 266 K N 0.760 121.147 120.400 -0.021 0.000 2.057 266 K HA 0.030 4.717 4.320 0.611 0.000 0.207 266 K C 1.913 178.435 176.600 -0.131 0.000 1.049 266 K CA 0.950 57.179 56.287 -0.096 0.000 0.931 266 K CB -0.214 32.181 32.500 -0.175 0.000 0.714 266 K HN 0.274 nan 8.250 nan 0.000 0.440 267 I N 1.183 121.666 120.570 -0.145 0.000 2.286 267 I HA -0.219 4.318 4.170 0.611 0.000 0.248 267 I C 2.003 178.139 176.117 0.031 0.000 1.115 267 I CA 1.513 62.774 61.300 -0.066 0.000 1.392 267 I CB -0.389 37.645 38.000 0.056 0.000 1.065 267 I HN 0.190 nan 8.210 nan 0.000 0.418 268 L N -0.191 121.041 121.223 0.015 0.000 2.558 268 L HA 0.162 4.869 4.340 0.611 0.000 0.225 268 L C 1.517 178.355 176.870 -0.052 0.000 1.128 268 L CA 0.668 55.504 54.840 -0.007 0.000 0.868 268 L CB -0.156 41.877 42.059 -0.042 0.000 1.006 268 L HN 0.445 nan 8.230 nan 0.000 0.454 269 G N -0.211 108.562 108.800 -0.045 0.000 2.157 269 G HA2 -0.265 4.061 3.960 0.611 0.000 0.239 269 G HA3 -0.265 4.061 3.960 0.611 0.000 0.239 269 G C 0.396 175.261 174.900 -0.058 0.000 0.982 269 G CA 0.173 45.242 45.100 -0.051 0.000 0.650 269 G HN 0.419 nan 8.290 nan 0.000 0.527 270 E N -2.490 117.680 120.200 -0.049 0.000 4.435 270 E HA -0.162 4.555 4.350 0.611 0.000 0.384 270 E C 1.276 177.823 176.600 -0.089 0.000 0.596 270 E CA 0.636 57.064 56.400 0.047 0.000 1.535 270 E CB -1.662 28.221 29.700 0.305 0.000 1.879 270 E HN 1.818 nan 8.360 nan 0.000 0.337 271 G N 2.293 110.919 108.800 -0.290 0.000 1.912 271 G HA2 -0.103 4.224 3.960 0.611 0.000 0.243 271 G HA3 -0.103 4.224 3.960 0.611 0.000 0.243 271 G C 0.460 175.205 174.900 -0.259 0.000 0.677 271 G CA 1.077 45.945 45.100 -0.386 0.000 0.900 271 G HN 0.359 nan 8.290 nan 0.000 0.397 272 W N 0.000 121.284 121.300 -0.026 0.000 2.388 272 W HA 0.000 4.652 4.660 -0.014 0.000 0.303 272 W CA 0.000 57.331 57.345 -0.023 0.000 1.226 272 W CB 0.000 29.453 29.460 -0.012 0.000 1.126 272 W HN 0.000 nan 8.180 nan 0.000 0.535