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 1m05_1_C DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFDT AMSRPGRGEP RFISVGYVDD TQFVRFDSDA XXXXXXXXAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTDRESLRN LRGYYNQSEA GSHTLQSMYG DATA SEQUENCE cDVGPDGRLL RGHNQYAYDG KDYIALNEDL RSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQDRAYL EGTcVEWLRR YLENGKDTLE RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.766 174.900 -0.224 0.000 0.946 1 G CA 0.000 45.025 45.100 -0.124 0.000 0.502 2 S N 0.916 116.435 115.700 -0.302 0.000 2.586 2 S HA 0.773 5.243 4.470 0.001 0.000 0.274 2 S C -0.289 174.004 174.600 -0.513 0.000 1.281 2 S CA -0.354 57.691 58.200 -0.259 0.000 1.035 2 S CB 1.163 64.284 63.200 -0.132 0.000 0.962 2 S HN 0.426 nan 8.310 nan 0.000 0.512 3 H N 0.121 119.212 119.070 0.035 0.000 2.960 3 H HA 0.690 5.247 4.556 0.001 0.000 0.338 3 H C -0.690 174.687 175.328 0.082 0.000 1.261 3 H CA -0.689 55.392 56.048 0.055 0.000 1.136 3 H CB 1.784 31.577 29.762 0.051 0.000 1.875 3 H HN 0.706 nan 8.280 nan 0.000 0.550 4 S N 0.437 116.298 115.700 0.270 0.000 2.547 4 S HA 0.544 5.014 4.470 0.001 0.000 0.270 4 S C -1.021 173.730 174.600 0.251 0.000 1.150 4 S CA -0.952 57.383 58.200 0.223 0.000 0.850 4 S CB 2.491 65.796 63.200 0.176 0.000 1.118 4 S HN 0.596 nan 8.310 nan 0.000 0.461 5 M N 1.996 121.754 119.600 0.264 0.000 2.326 5 M HA 0.786 5.267 4.480 0.001 0.000 0.306 5 M C -1.256 175.205 176.300 0.269 0.000 1.054 5 M CA -0.354 55.132 55.300 0.309 0.000 0.922 5 M CB 1.811 34.631 32.600 0.367 0.000 1.632 5 M HN 0.931 nan 8.290 nan 0.000 0.436 6 R N 2.720 123.353 120.500 0.222 0.000 2.626 6 R HA 0.535 4.875 4.340 0.001 0.000 0.274 6 R C -2.456 173.851 176.300 0.011 0.000 1.031 6 R CA -0.347 55.823 56.100 0.117 0.000 0.898 6 R CB 1.595 31.982 30.300 0.145 0.000 1.222 6 R HN 0.707 nan 8.270 nan 0.000 0.455 7 Y N 2.923 123.108 120.300 -0.191 0.000 2.377 7 Y HA 0.505 5.056 4.550 0.001 0.000 0.339 7 Y C -0.645 175.183 175.900 -0.120 0.000 1.011 7 Y CA -0.371 57.642 58.100 -0.144 0.000 1.093 7 Y CB 1.574 39.667 38.460 -0.612 0.000 1.201 7 Y HN 0.429 nan 8.280 nan 0.000 0.455 8 F N 2.894 122.951 119.950 0.179 0.000 2.382 8 F HA 0.347 4.875 4.527 0.001 0.000 0.361 8 F C -0.628 175.296 175.800 0.206 0.000 1.109 8 F CA -0.892 57.213 58.000 0.174 0.000 1.031 8 F CB 0.979 40.102 39.000 0.204 0.000 1.234 8 F HN 0.416 nan 8.300 nan 0.000 0.445 9 D N 1.760 122.338 120.400 0.296 0.000 2.248 9 D HA 0.526 5.166 4.640 0.001 0.000 0.246 9 D C -0.411 176.053 176.300 0.272 0.000 1.027 9 D CA -0.323 53.859 54.000 0.304 0.000 0.853 9 D CB 2.176 43.156 40.800 0.299 0.000 1.243 9 D HN 0.285 nan 8.370 nan 0.000 0.462 10 T N 0.330 115.056 114.554 0.288 0.000 2.900 10 T HA 0.808 5.158 4.350 0.001 0.000 0.295 10 T C -1.083 173.773 174.700 0.261 0.000 1.044 10 T CA -0.745 61.499 62.100 0.239 0.000 0.995 10 T CB 1.855 70.837 68.868 0.191 0.000 1.072 10 T HN 0.375 nan 8.240 nan 0.000 0.473 11 A N 3.180 126.117 122.820 0.195 0.000 2.530 11 A HA 0.719 5.039 4.320 0.001 0.000 0.279 11 A C -0.821 176.775 177.584 0.020 0.000 1.109 11 A CA -0.603 51.513 52.037 0.132 0.000 0.763 11 A CB 0.966 20.157 19.000 0.318 0.000 1.257 11 A HN 0.825 nan 8.150 nan 0.000 0.424 12 M N 3.678 123.212 119.600 -0.111 0.000 2.134 12 M HA 0.449 4.929 4.480 0.001 0.000 0.310 12 M C 0.093 176.312 176.300 -0.134 0.000 0.966 12 M CA -0.360 54.895 55.300 -0.076 0.000 0.922 12 M CB 1.515 34.080 32.600 -0.058 0.000 1.537 12 M HN 0.848 nan 8.290 nan 0.000 0.424 13 S N 5.108 120.769 115.700 -0.064 0.000 2.576 13 S HA 0.419 4.890 4.470 0.001 0.000 0.276 13 S C -0.094 174.464 174.600 -0.071 0.000 1.339 13 S CA -0.429 57.732 58.200 -0.064 0.000 1.039 13 S CB 0.858 64.068 63.200 0.016 0.000 0.902 13 S HN 0.895 nan 8.310 nan 0.000 0.516 14 R N 1.199 121.658 120.500 -0.068 0.000 2.782 14 R HA 0.284 4.624 4.340 0.001 0.000 0.293 14 R C -2.966 173.312 176.300 -0.037 0.000 1.333 14 R CA -1.626 54.439 56.100 -0.058 0.000 1.479 14 R CB 0.598 30.861 30.300 -0.062 0.000 1.306 14 R HN 0.472 nan 8.270 nan 0.000 0.654 15 P HA -0.086 nan 4.420 nan 0.000 0.260 15 P C 0.889 178.180 177.300 -0.014 0.000 1.172 15 P CA 1.367 64.461 63.100 -0.011 0.000 0.760 15 P CB 0.617 32.316 31.700 -0.002 0.000 0.773 16 G N 3.287 112.082 108.800 -0.008 0.000 2.184 16 G HA2 -0.334 3.627 3.960 0.001 0.000 0.264 16 G HA3 -0.334 3.627 3.960 0.001 0.000 0.264 16 G C 0.953 175.847 174.900 -0.010 0.000 0.975 16 G CA 0.166 45.262 45.100 -0.008 0.000 0.642 16 G HN 0.573 nan 8.290 nan 0.000 0.536 17 R N -0.484 120.008 120.500 -0.014 0.000 2.521 17 R HA 0.488 4.829 4.340 0.001 0.000 0.289 17 R C 1.080 177.372 176.300 -0.013 0.000 0.936 17 R CA 0.675 56.766 56.100 -0.015 0.000 1.089 17 R CB 1.210 31.497 30.300 -0.021 0.000 1.348 17 R HN 1.176 nan 8.270 nan 0.000 0.536 18 G N 0.428 109.220 108.800 -0.012 0.000 2.350 18 G HA2 -0.045 3.916 3.960 0.001 0.000 0.282 18 G HA3 -0.045 3.916 3.960 0.001 0.000 0.282 18 G C -1.565 173.328 174.900 -0.013 0.000 1.314 18 G CA -0.909 44.187 45.100 -0.008 0.000 0.915 18 G HN -0.102 nan 8.290 nan 0.000 0.499 19 E N 0.388 120.585 120.200 -0.006 0.000 2.314 19 E HA 0.511 4.861 4.350 0.001 0.000 0.262 19 E C -2.170 174.370 176.600 -0.099 0.000 1.093 19 E CA -1.483 54.913 56.400 -0.007 0.000 0.908 19 E CB 0.454 30.190 29.700 0.059 0.000 1.091 19 E HN 0.201 nan 8.360 nan 0.000 0.425 20 P HA 0.044 nan 4.420 nan 0.000 0.267 20 P C -0.316 176.544 177.300 -0.733 0.000 1.200 20 P CA -0.003 62.796 63.100 -0.502 0.000 0.772 20 P CB 0.420 31.705 31.700 -0.692 0.000 0.855 21 R N 3.011 123.198 120.500 -0.522 0.000 2.234 21 R HA 0.390 4.731 4.340 0.001 0.000 0.324 21 R C -1.316 174.753 176.300 -0.386 0.000 1.054 21 R CA 0.131 56.047 56.100 -0.307 0.000 0.912 21 R CB -0.773 29.456 30.300 -0.118 0.000 1.030 21 R HN 0.289 nan 8.270 nan 0.000 0.455 22 F N 5.608 125.649 119.950 0.153 0.000 2.469 22 F HA 0.569 5.096 4.527 0.001 0.000 0.332 22 F C 0.084 176.123 175.800 0.399 0.000 1.103 22 F CA -0.808 57.322 58.000 0.217 0.000 0.979 22 F CB 1.437 40.482 39.000 0.076 0.000 1.137 22 F HN 0.242 nan 8.300 nan 0.000 0.463 23 I N 1.485 122.394 120.570 0.565 0.000 2.802 23 I HA 0.436 4.607 4.170 0.001 0.000 0.298 23 I C -0.924 175.449 176.117 0.427 0.000 1.176 23 I CA -0.649 60.905 61.300 0.423 0.000 1.025 23 I CB 2.528 40.676 38.000 0.247 0.000 1.243 23 I HN 0.464 nan 8.210 nan 0.000 0.424 24 S N 4.014 119.887 115.700 0.287 0.000 2.750 24 S HA 0.640 5.110 4.470 0.001 0.000 0.276 24 S C -1.360 173.379 174.600 0.231 0.000 1.165 24 S CA -0.426 57.959 58.200 0.308 0.000 1.047 24 S CB 1.185 64.568 63.200 0.306 0.000 1.056 24 S HN 0.302 nan 8.310 nan 0.000 0.481 25 V N 4.151 124.199 119.914 0.222 0.000 2.409 25 V HA 0.751 4.871 4.120 0.001 0.000 0.291 25 V C 0.854 176.865 176.094 -0.138 0.000 1.020 25 V CA -0.515 61.763 62.300 -0.037 0.000 0.848 25 V CB 1.491 33.258 31.823 -0.094 0.000 0.990 25 V HN 0.902 nan 8.190 nan 0.000 0.430 26 G N 3.417 111.867 108.800 -0.583 0.000 2.356 26 G HA2 0.654 4.614 3.960 0.001 0.000 0.322 26 G HA3 0.654 4.614 3.960 0.001 0.000 0.322 26 G C -1.532 172.822 174.900 -0.910 0.000 1.125 26 G CA -0.233 44.222 45.100 -1.074 0.000 0.885 26 G HN 0.486 nan 8.290 nan 0.000 0.467 27 Y N 0.190 120.428 120.300 -0.103 0.000 2.545 27 Y HA 0.546 5.097 4.550 0.001 0.000 0.348 27 Y C -0.184 175.976 175.900 0.434 0.000 1.002 27 Y CA -1.018 57.229 58.100 0.246 0.000 1.039 27 Y CB 2.771 41.314 38.460 0.138 0.000 1.271 27 Y HN 0.343 nan 8.280 nan 0.000 0.467 28 V N 3.585 123.850 119.914 0.585 0.000 2.376 28 V HA 0.300 4.420 4.120 0.001 0.000 0.287 28 V C -0.337 175.984 176.094 0.377 0.000 1.015 28 V CA -0.757 61.772 62.300 0.381 0.000 0.834 28 V CB 0.687 32.648 31.823 0.229 0.000 1.001 28 V HN 0.981 nan 8.190 nan 0.000 0.428 29 D N 3.272 123.865 120.400 0.321 0.000 3.845 29 D HA -0.228 4.412 4.640 0.001 0.000 0.144 29 D C 0.463 176.927 176.300 0.274 0.000 0.889 29 D CA 1.743 55.904 54.000 0.268 0.000 1.096 29 D CB -0.291 40.689 40.800 0.300 0.000 0.515 29 D HN 0.667 nan 8.370 nan 0.000 0.525 30 D N 0.714 121.310 120.400 0.326 0.000 2.388 30 D HA 0.120 4.761 4.640 0.001 0.000 0.221 30 D C -0.230 176.426 176.300 0.594 0.000 1.133 30 D CA 0.427 54.655 54.000 0.380 0.000 0.831 30 D CB 0.276 41.260 40.800 0.308 0.000 0.962 30 D HN 0.045 nan 8.370 nan 0.000 0.502 31 T N 1.233 116.128 114.554 0.568 0.000 2.770 31 T HA 0.135 4.486 4.350 0.001 0.000 0.297 31 T C 0.120 175.061 174.700 0.401 0.000 0.997 31 T CA -0.507 61.867 62.100 0.456 0.000 0.949 31 T CB 1.964 71.067 68.868 0.392 0.000 0.941 31 T HN 0.009 nan 8.240 nan 0.000 0.457 32 Q N 3.272 123.185 119.800 0.188 0.000 2.289 32 Q HA 0.170 4.511 4.340 0.001 0.000 0.273 32 Q C -0.019 175.909 176.000 -0.120 0.000 1.029 32 Q CA -0.043 55.591 55.803 -0.281 0.000 0.896 32 Q CB 0.230 28.716 28.738 -0.419 0.000 1.182 32 Q HN 0.831 nan 8.270 nan 0.000 0.385 33 F N 2.793 122.572 119.950 -0.285 0.000 2.752 33 F HA 0.492 5.019 4.527 0.001 0.000 0.310 33 F C -0.525 175.067 175.800 -0.346 0.000 1.097 33 F CA -0.486 57.299 58.000 -0.358 0.000 1.238 33 F CB 0.692 39.437 39.000 -0.426 0.000 1.061 33 F HN 0.283 nan 8.300 nan 0.000 0.591 34 V N 1.083 120.487 119.914 -0.850 0.000 3.120 34 V HA 0.619 4.740 4.120 0.001 0.000 0.303 34 V C -1.633 174.152 176.094 -0.515 0.000 1.238 34 V CA -0.790 61.169 62.300 -0.568 0.000 1.008 34 V CB 2.457 34.014 31.823 -0.444 0.000 1.064 34 V HN 0.360 nan 8.190 nan 0.000 0.434 35 R N 3.962 124.168 120.500 -0.490 0.000 2.515 35 R HA 0.515 4.856 4.340 0.001 0.000 0.278 35 R C -2.441 173.501 176.300 -0.598 0.000 1.107 35 R CA -0.392 55.469 56.100 -0.399 0.000 0.945 35 R CB 1.564 31.683 30.300 -0.301 0.000 1.219 35 R HN 0.588 nan 8.270 nan 0.000 0.434 36 F N 2.326 122.055 119.950 -0.369 0.000 2.458 36 F HA 0.426 4.953 4.527 0.001 0.000 0.336 36 F C 0.108 175.587 175.800 -0.534 0.000 1.114 36 F CA -0.457 57.133 58.000 -0.683 0.000 0.987 36 F CB 1.848 39.932 39.000 -1.527 0.000 1.130 36 F HN 0.312 nan 8.300 nan 0.000 0.458 37 D N 0.521 120.854 120.400 -0.111 0.000 2.970 37 D HA 0.121 4.761 4.640 0.001 0.000 0.230 37 D C 0.528 177.006 176.300 0.297 0.000 1.276 37 D CA -0.181 53.903 54.000 0.140 0.000 0.910 37 D CB 2.033 42.865 40.800 0.052 0.000 1.590 37 D HN 0.483 nan 8.370 nan 0.000 0.551 38 S N 2.188 118.172 115.700 0.474 0.000 2.500 38 S HA -0.126 4.344 4.470 0.001 0.000 0.239 38 S C 0.757 175.489 174.600 0.219 0.000 0.989 38 S CA 0.826 59.270 58.200 0.406 0.000 0.951 38 S CB 0.136 63.627 63.200 0.485 0.000 0.759 38 S HN 0.345 nan 8.310 nan 0.000 0.523 39 D N 1.363 121.856 120.400 0.156 0.000 2.369 39 D HA 0.517 5.157 4.640 0.001 0.000 0.211 39 D C 0.774 177.108 176.300 0.056 0.000 1.077 39 D CA 0.301 54.352 54.000 0.085 0.000 0.842 39 D CB 0.608 41.442 40.800 0.057 0.000 0.947 39 D HN 0.570 nan 8.370 nan 0.000 0.509 50 P HA -0.120 nan 4.420 nan 0.000 0.218 50 P C 1.442 178.716 177.300 -0.043 0.000 1.148 50 P CA 1.753 64.784 63.100 -0.114 0.000 0.822 50 P CB -0.026 31.676 31.700 0.004 0.000 0.784 51 W N -1.553 119.764 121.300 0.030 0.000 2.825 51 W HA 0.127 4.787 4.660 0.001 0.000 0.243 51 W C 1.127 177.675 176.519 0.049 0.000 1.293 51 W CA -0.009 57.355 57.345 0.033 0.000 1.403 51 W CB -1.142 28.327 29.460 0.015 0.000 1.134 51 W HN -0.045 nan 8.180 nan 0.000 0.666 52 I N 1.588 121.978 120.570 -0.299 0.000 3.081 52 I HA -0.011 4.160 4.170 0.001 0.000 0.274 52 I C 2.199 178.418 176.117 0.170 0.000 1.178 52 I CA 1.058 62.248 61.300 -0.184 0.000 1.460 52 I CB -0.215 37.543 38.000 -0.403 0.000 1.137 52 I HN -0.188 nan 8.210 nan 0.000 0.443 53 E N 0.434 120.714 120.200 0.134 0.000 2.204 53 E HA -0.284 4.067 4.350 0.001 0.000 0.195 53 E C 1.754 178.495 176.600 0.235 0.000 0.990 53 E CA 1.276 57.782 56.400 0.177 0.000 0.821 53 E CB -0.274 29.404 29.700 -0.037 0.000 0.750 53 E HN 0.689 nan 8.360 nan 0.000 0.477 54 Q N 1.018 120.919 119.800 0.170 0.000 2.515 54 Q HA -0.015 4.326 4.340 0.001 0.000 0.212 54 Q C 0.094 176.197 176.000 0.170 0.000 0.970 54 Q CA 0.448 56.344 55.803 0.154 0.000 0.941 54 Q CB 0.131 28.950 28.738 0.134 0.000 0.998 54 Q HN 0.064 nan 8.270 nan 0.000 0.518 55 E N 1.802 122.107 120.200 0.174 0.000 2.373 55 E HA 0.182 4.533 4.350 0.001 0.000 0.267 55 E C 0.347 177.090 176.600 0.239 0.000 1.032 55 E CA 0.369 56.816 56.400 0.078 0.000 0.889 55 E CB 0.903 30.343 29.700 -0.434 0.000 0.984 55 E HN 0.382 nan 8.360 nan 0.000 0.425 56 G N 3.075 112.011 108.800 0.226 0.000 2.744 56 G HA2 0.001 3.961 3.960 0.001 0.000 0.257 56 G HA3 0.001 3.961 3.960 0.001 0.000 0.257 56 G C -1.550 173.551 174.900 0.337 0.000 1.244 56 G CA -0.754 44.495 45.100 0.249 0.000 0.916 56 G HN 0.335 nan 8.290 nan 0.000 0.564 57 P HA -0.030 nan 4.420 nan 0.000 0.217 57 P C 1.460 178.918 177.300 0.263 0.000 1.150 57 P CA 1.192 64.466 63.100 0.290 0.000 0.832 57 P CB 0.194 32.006 31.700 0.188 0.000 0.787 58 E N -1.480 118.845 120.200 0.208 0.000 2.085 58 E HA -0.232 4.119 4.350 0.001 0.000 0.194 58 E C 1.923 178.605 176.600 0.137 0.000 0.994 58 E CA 1.135 57.631 56.400 0.159 0.000 0.801 58 E CB -1.272 28.517 29.700 0.148 0.000 0.743 58 E HN 0.347 nan 8.360 nan 0.000 0.453 59 Y N -0.490 119.833 120.300 0.038 0.000 2.097 59 Y HA -0.270 4.281 4.550 0.001 0.000 0.282 59 Y C 1.722 177.494 175.900 -0.215 0.000 1.152 59 Y CA 1.823 59.837 58.100 -0.143 0.000 1.136 59 Y CB -0.442 37.866 38.460 -0.254 0.000 0.975 59 Y HN 0.078 nan 8.280 nan 0.000 0.498 60 W N 0.759 122.223 121.300 0.273 0.000 2.402 60 W HA -0.134 4.527 4.660 0.001 0.000 0.286 60 W C 2.136 178.711 176.519 0.094 0.000 1.221 60 W CA 0.969 58.427 57.345 0.189 0.000 1.257 60 W CB -0.213 29.373 29.460 0.210 0.000 1.120 60 W HN 0.093 nan 8.180 nan 0.000 0.551 61 D N -0.120 120.433 120.400 0.254 0.000 2.103 61 D HA -0.139 4.502 4.640 0.001 0.000 0.199 61 D C 2.095 178.432 176.300 0.061 0.000 0.978 61 D CA 1.175 55.270 54.000 0.158 0.000 0.829 61 D CB -0.398 40.478 40.800 0.126 0.000 0.981 61 D HN -0.012 nan 8.370 nan 0.000 0.464 62 R N 1.446 121.937 120.500 -0.015 0.000 2.066 62 R HA -0.003 4.338 4.340 0.001 0.000 0.232 62 R C 1.703 177.903 176.300 -0.166 0.000 1.131 62 R CA 1.248 57.293 56.100 -0.091 0.000 0.955 62 R CB -0.750 29.479 30.300 -0.119 0.000 0.851 62 R HN 0.120 nan 8.270 nan 0.000 0.432 63 N N -0.648 117.890 118.700 -0.269 0.000 2.166 63 N HA -0.124 4.617 4.740 0.001 0.000 0.186 63 N C 1.327 176.678 175.510 -0.265 0.000 1.019 63 N CA 1.998 54.852 53.050 -0.327 0.000 0.856 63 N CB -0.137 38.110 38.487 -0.400 0.000 0.993 63 N HN 0.313 nan 8.380 nan 0.000 0.426 64 T N 1.051 115.626 114.554 0.037 0.000 2.867 64 T HA -0.151 4.200 4.350 0.001 0.000 0.268 64 T C 1.901 176.625 174.700 0.041 0.000 1.057 64 T CA 0.957 63.150 62.100 0.155 0.000 1.136 64 T CB -0.031 69.023 68.868 0.310 0.000 0.874 64 T HN 0.372 nan 8.240 nan 0.000 0.466 65 Q N 0.297 120.088 119.800 -0.016 0.000 2.123 65 Q HA 0.004 4.344 4.340 0.001 0.000 0.199 65 Q C 2.225 178.158 176.000 -0.111 0.000 0.966 65 Q CA 1.009 56.783 55.803 -0.047 0.000 0.845 65 Q CB -0.204 28.510 28.738 -0.040 0.000 0.907 65 Q HN 0.516 nan 8.270 nan 0.000 0.439 66 I N 0.363 120.837 120.570 -0.159 0.000 2.226 66 I HA -0.236 3.934 4.170 0.001 0.000 0.245 66 I C 2.162 178.155 176.117 -0.207 0.000 1.100 66 I CA 0.923 62.103 61.300 -0.199 0.000 1.374 66 I CB -0.356 37.497 38.000 -0.246 0.000 1.057 66 I HN 0.263 nan 8.210 nan 0.000 0.413 67 F N 2.396 122.088 119.950 -0.429 0.000 2.095 67 F HA -0.241 4.287 4.527 0.001 0.000 0.298 67 F C 2.452 178.085 175.800 -0.278 0.000 1.104 67 F CA 1.705 59.453 58.000 -0.421 0.000 1.232 67 F CB -0.315 38.310 39.000 -0.625 0.000 0.987 67 F HN -0.145 nan 8.300 nan 0.000 0.475 68 K N -0.183 120.027 120.400 -0.317 0.000 2.063 68 K HA -0.129 4.191 4.320 0.001 0.000 0.208 68 K C 2.027 178.390 176.600 -0.395 0.000 1.048 68 K CA 1.969 58.019 56.287 -0.395 0.000 0.928 68 K CB -1.261 31.139 32.500 -0.166 0.000 0.713 68 K HN 0.309 nan 8.250 nan 0.000 0.442 69 T N 1.878 116.264 114.554 -0.280 0.000 2.821 69 T HA -0.062 4.289 4.350 0.001 0.000 0.267 69 T C 1.638 176.174 174.700 -0.274 0.000 1.046 69 T CA 1.099 63.058 62.100 -0.236 0.000 1.139 69 T CB -0.167 68.598 68.868 -0.172 0.000 0.871 69 T HN 0.165 nan 8.240 nan 0.000 0.454 70 N N 1.174 119.689 118.700 -0.308 0.000 2.166 70 N HA -0.089 4.651 4.740 0.001 0.000 0.186 70 N C 2.292 177.584 175.510 -0.365 0.000 1.019 70 N CA 1.754 54.639 53.050 -0.276 0.000 0.856 70 N CB -0.745 37.611 38.487 -0.218 0.000 0.993 70 N HN 0.633 nan 8.380 nan 0.000 0.426 71 T N -1.790 112.368 114.554 -0.660 0.000 2.915 71 T HA -0.131 4.220 4.350 0.001 0.000 0.269 71 T C 1.826 176.113 174.700 -0.688 0.000 1.071 71 T CA 1.095 62.571 62.100 -1.039 0.000 1.132 71 T CB -0.086 67.618 68.868 -1.942 0.000 0.878 71 T HN -0.010 nan 8.240 nan 0.000 0.479 72 Q N 1.344 120.874 119.800 -0.451 0.000 2.123 72 Q HA 0.005 4.346 4.340 0.001 0.000 0.199 72 Q C 2.275 178.182 176.000 -0.155 0.000 0.966 72 Q CA 1.964 57.615 55.803 -0.254 0.000 0.845 72 Q CB -1.079 27.538 28.738 -0.201 0.000 0.907 72 Q HN 0.595 nan 8.270 nan 0.000 0.439 73 T N 0.859 115.321 114.554 -0.153 0.000 2.821 73 T HA -0.088 4.262 4.350 0.001 0.000 0.267 73 T C 0.888 175.568 174.700 -0.035 0.000 1.046 73 T CA 1.308 63.358 62.100 -0.083 0.000 1.139 73 T CB -0.263 68.556 68.868 -0.081 0.000 0.871 73 T HN 0.325 nan 8.240 nan 0.000 0.454 74 D N 0.907 121.289 120.400 -0.031 0.000 2.178 74 D HA 0.012 4.652 4.640 0.001 0.000 0.202 74 D C 2.342 178.705 176.300 0.106 0.000 0.974 74 D CA 0.711 54.759 54.000 0.079 0.000 0.841 74 D CB -0.160 40.747 40.800 0.178 0.000 0.953 74 D HN 0.284 nan 8.370 nan 0.000 0.478 75 R N 0.441 120.989 120.500 0.080 0.000 2.096 75 R HA -0.074 4.267 4.340 0.001 0.000 0.235 75 R C 2.107 178.416 176.300 0.016 0.000 1.127 75 R CA 0.983 57.139 56.100 0.094 0.000 0.968 75 R CB -0.054 30.289 30.300 0.072 0.000 0.861 75 R HN 0.282 nan 8.270 nan 0.000 0.440 76 E N -0.121 120.070 120.200 -0.017 0.000 2.072 76 E HA -0.127 4.224 4.350 0.001 0.000 0.191 76 E C 2.033 178.585 176.600 -0.080 0.000 0.985 76 E CA 1.474 57.847 56.400 -0.045 0.000 0.801 76 E CB 0.089 29.766 29.700 -0.039 0.000 0.750 76 E HN 0.185 nan 8.360 nan 0.000 0.452 77 S N 0.900 116.563 115.700 -0.062 0.000 2.368 77 S HA -0.114 4.356 4.470 0.001 0.000 0.225 77 S C 2.016 176.499 174.600 -0.195 0.000 1.030 77 S CA 0.766 58.891 58.200 -0.124 0.000 0.999 77 S CB -0.207 62.955 63.200 -0.062 0.000 0.844 77 S HN 0.178 nan 8.310 nan 0.000 0.459 78 L N 0.919 122.089 121.223 -0.088 0.000 2.079 78 L HA -0.122 4.219 4.340 0.001 0.000 0.210 78 L C 2.760 179.552 176.870 -0.131 0.000 1.081 78 L CA 1.338 56.139 54.840 -0.066 0.000 0.752 78 L CB -0.379 41.711 42.059 0.052 0.000 0.896 78 L HN 0.260 nan 8.230 nan 0.000 0.433 79 R N 0.064 120.490 120.500 -0.123 0.000 2.073 79 R HA -0.123 4.218 4.340 0.001 0.000 0.229 79 R C 2.146 178.290 176.300 -0.259 0.000 1.120 79 R CA 1.405 57.421 56.100 -0.139 0.000 0.967 79 R CB -0.010 30.234 30.300 -0.093 0.000 0.862 79 R HN 0.346 nan 8.270 nan 0.000 0.436 80 N N 0.587 119.075 118.700 -0.353 0.000 2.120 80 N HA -0.145 4.595 4.740 0.001 0.000 0.188 80 N C 1.552 176.413 175.510 -1.083 0.000 1.024 80 N CA 0.863 53.535 53.050 -0.630 0.000 0.852 80 N CB -0.252 37.903 38.487 -0.553 0.000 1.003 80 N HN 0.133 nan 8.380 nan 0.000 0.424 81 L N 1.394 122.122 121.223 -0.824 0.000 2.083 81 L HA -0.038 4.302 4.340 0.001 0.000 0.209 81 L C 2.198 178.825 176.870 -0.405 0.000 1.083 81 L CA 1.287 55.665 54.840 -0.770 0.000 0.752 81 L CB -0.779 40.647 42.059 -1.054 0.000 0.899 81 L HN 0.116 nan 8.230 nan 0.000 0.433 82 R N -1.202 119.108 120.500 -0.318 0.000 2.115 82 R HA -0.102 4.238 4.340 0.001 0.000 0.230 82 R C 2.185 178.426 176.300 -0.098 0.000 1.111 82 R CA 1.082 57.092 56.100 -0.151 0.000 0.976 82 R CB -0.505 29.727 30.300 -0.113 0.000 0.870 82 R HN 0.484 nan 8.270 nan 0.000 0.445 83 G N -0.443 108.233 108.800 -0.207 0.000 2.396 83 G HA2 -0.223 3.738 3.960 0.001 0.000 0.214 83 G HA3 -0.223 3.738 3.960 0.001 0.000 0.214 83 G C 0.819 175.705 174.900 -0.023 0.000 1.166 83 G CA 0.293 45.317 45.100 -0.126 0.000 0.793 83 G HN 0.207 nan 8.290 nan 0.000 0.533 84 Y N 0.086 120.303 120.300 -0.139 0.000 2.165 84 Y HA -0.061 4.489 4.550 0.001 0.000 0.286 84 Y C 2.087 177.788 175.900 -0.333 0.000 1.155 84 Y CA 0.202 58.137 58.100 -0.275 0.000 1.164 84 Y CB -0.921 37.289 38.460 -0.416 0.000 0.978 84 Y HN 0.321 nan 8.280 nan 0.000 0.513 85 Y N -0.295 120.071 120.300 0.110 0.000 2.468 85 Y HA 0.150 4.700 4.550 0.001 0.000 0.268 85 Y C 0.808 176.736 175.900 0.047 0.000 1.177 85 Y CA -0.311 57.841 58.100 0.087 0.000 1.265 85 Y CB -0.536 37.994 38.460 0.118 0.000 1.103 85 Y HN 0.163 nan 8.280 nan 0.000 0.522 86 N N 2.144 120.919 118.700 0.125 0.000 2.669 86 N HA -0.244 4.497 4.740 0.001 0.000 0.266 86 N C -0.868 174.697 175.510 0.092 0.000 1.024 86 N CA 0.047 53.144 53.050 0.078 0.000 0.766 86 N CB -0.442 38.082 38.487 0.062 0.000 0.898 86 N HN 0.544 nan 8.380 nan 0.000 0.548 87 Q N 0.343 120.192 119.800 0.083 0.000 2.248 87 Q HA 0.420 4.760 4.340 0.001 0.000 0.263 87 Q C 0.228 176.276 176.000 0.080 0.000 1.007 87 Q CA -0.746 55.111 55.803 0.090 0.000 0.877 87 Q CB 1.491 30.261 28.738 0.054 0.000 1.315 87 Q HN 0.478 nan 8.270 nan 0.000 0.454 88 S N -0.366 115.395 115.700 0.102 0.000 2.614 88 S HA 0.011 4.482 4.470 0.001 0.000 0.265 88 S C 0.763 175.419 174.600 0.095 0.000 1.303 88 S CA -0.345 57.902 58.200 0.078 0.000 1.000 88 S CB 0.676 63.914 63.200 0.064 0.000 0.935 88 S HN 0.797 nan 8.310 nan 0.000 0.551 89 E N 0.617 120.854 120.200 0.062 0.000 2.427 89 E HA 0.037 4.387 4.350 0.001 0.000 0.196 89 E C 1.708 178.343 176.600 0.057 0.000 1.028 89 E CA 0.688 57.124 56.400 0.060 0.000 0.864 89 E CB -0.384 29.336 29.700 0.033 0.000 0.813 89 E HN 0.732 nan 8.360 nan 0.000 0.514 90 A N 2.009 124.857 122.820 0.046 0.000 1.968 90 A HA 0.115 4.435 4.320 0.001 0.000 0.217 90 A C 1.581 179.165 177.584 0.001 0.000 1.169 90 A CA 0.908 52.958 52.037 0.022 0.000 0.638 90 A CB -0.554 18.455 19.000 0.015 0.000 0.812 90 A HN 0.304 nan 8.150 nan 0.000 0.446 91 G N -0.556 108.249 108.800 0.007 0.000 2.448 91 G HA2 0.416 4.376 3.960 0.001 0.000 0.285 91 G HA3 0.416 4.376 3.960 0.001 0.000 0.285 91 G C -0.024 174.742 174.900 -0.223 0.000 1.176 91 G CA 0.367 45.399 45.100 -0.113 0.000 0.852 91 G HN 0.268 nan 8.290 nan 0.000 0.530 92 S N 0.427 115.944 115.700 -0.304 0.000 2.548 92 S HA 0.409 4.879 4.470 0.001 0.000 0.277 92 S C -0.346 173.932 174.600 -0.536 0.000 1.315 92 S CA -0.572 57.464 58.200 -0.273 0.000 1.050 92 S CB 0.134 63.229 63.200 -0.175 0.000 0.918 92 S HN 0.575 nan 8.310 nan 0.000 0.497 93 H N 1.792 120.835 119.070 -0.044 0.000 2.895 93 H HA 0.436 4.993 4.556 0.001 0.000 0.373 93 H C -0.785 174.515 175.328 -0.047 0.000 1.174 93 H CA -0.557 55.445 56.048 -0.077 0.000 1.144 93 H CB 1.954 31.724 29.762 0.014 0.000 1.793 93 H HN 0.535 nan 8.280 nan 0.000 0.551 94 T N 2.654 117.222 114.554 0.023 0.000 2.812 94 T HA 0.296 4.646 4.350 0.001 0.000 0.282 94 T C -0.543 174.236 174.700 0.132 0.000 0.990 94 T CA -0.632 61.497 62.100 0.047 0.000 0.960 94 T CB 1.265 70.130 68.868 -0.005 0.000 0.948 94 T HN 0.189 nan 8.240 nan 0.000 0.438 95 L N 3.835 125.177 121.223 0.198 0.000 2.313 95 L HA 0.622 4.962 4.340 0.001 0.000 0.283 95 L C -0.671 176.338 176.870 0.230 0.000 1.013 95 L CA -0.051 54.943 54.840 0.256 0.000 0.816 95 L CB 1.418 43.621 42.059 0.241 0.000 1.236 95 L HN 0.644 nan 8.230 nan 0.000 0.419 96 Q N 2.544 122.488 119.800 0.240 0.000 2.451 96 Q HA 0.858 5.198 4.340 0.001 0.000 0.281 96 Q C -1.241 174.878 176.000 0.199 0.000 1.099 96 Q CA -0.843 55.087 55.803 0.212 0.000 0.806 96 Q CB 2.486 31.329 28.738 0.174 0.000 1.419 96 Q HN 0.801 nan 8.270 nan 0.000 0.427 97 S N 0.558 116.321 115.700 0.105 0.000 2.570 97 S HA 0.803 5.274 4.470 0.001 0.000 0.270 97 S C -1.114 173.446 174.600 -0.066 0.000 1.149 97 S CA -0.879 57.273 58.200 -0.081 0.000 0.837 97 S CB 1.406 64.351 63.200 -0.426 0.000 1.124 97 S HN 0.558 nan 8.310 nan 0.000 0.465 98 M N 2.342 121.865 119.600 -0.129 0.000 2.271 98 M HA 0.546 5.027 4.480 0.001 0.000 0.285 98 M C -1.876 174.401 176.300 -0.038 0.000 1.059 98 M CA -0.447 54.694 55.300 -0.265 0.000 0.940 98 M CB 2.281 34.600 32.600 -0.469 0.000 1.636 98 M HN 0.940 nan 8.290 nan 0.000 0.460 99 Y N 0.373 120.642 120.300 -0.052 0.000 2.571 99 Y HA 0.987 5.537 4.550 0.001 0.000 0.341 99 Y C -0.503 175.547 175.900 0.250 0.000 1.076 99 Y CA -0.734 57.426 58.100 0.100 0.000 1.029 99 Y CB 1.646 40.147 38.460 0.068 0.000 1.308 99 Y HN 0.859 nan 8.280 nan 0.000 0.461 100 G N -0.283 108.799 108.800 0.469 0.000 2.333 100 G HA2 0.455 4.416 3.960 0.001 0.000 0.288 100 G HA3 0.455 4.416 3.960 0.001 0.000 0.288 100 G C -1.613 173.543 174.900 0.426 0.000 1.286 100 G CA -0.422 44.945 45.100 0.445 0.000 0.865 100 G HN 1.610 nan 8.290 nan 0.000 0.506 101 c N -0.969 117.841 118.600 0.350 0.000 2.898 101 c HA 0.907 5.478 4.570 0.001 0.000 0.304 101 c C -1.383 172.858 174.090 0.251 0.000 1.237 101 c CA -1.250 55.245 56.329 0.277 0.000 1.529 101 c CB 1.875 44.497 42.510 0.187 0.000 2.021 101 c HN 0.713 nan 8.230 nan 0.000 0.474 102 D N 1.560 122.086 120.400 0.209 0.000 2.391 102 D HA 0.584 5.224 4.640 0.001 0.000 0.245 102 D C -0.227 176.141 176.300 0.113 0.000 1.069 102 D CA 0.025 54.128 54.000 0.172 0.000 0.831 102 D CB 2.177 43.091 40.800 0.191 0.000 1.204 102 D HN 0.858 nan 8.370 nan 0.000 0.503 103 V N -0.797 119.181 119.914 0.107 0.000 2.815 103 V HA 0.949 5.069 4.120 0.001 0.000 0.314 103 V C 0.585 176.711 176.094 0.054 0.000 1.064 103 V CA -0.693 61.652 62.300 0.075 0.000 0.952 103 V CB 1.633 33.504 31.823 0.081 0.000 1.020 103 V HN 0.475 nan 8.190 nan 0.000 0.439 104 G N 1.613 110.432 108.800 0.032 0.000 2.525 104 G HA2 0.528 4.488 3.960 0.001 0.000 0.287 104 G HA3 0.528 4.488 3.960 0.001 0.000 0.287 104 G C -1.802 173.105 174.900 0.012 0.000 1.350 104 G CA -1.083 44.023 45.100 0.011 0.000 1.039 104 G HN 0.639 nan 8.290 nan 0.000 0.513 105 P HA -0.049 nan 4.420 nan 0.000 0.219 105 P C 1.036 178.344 177.300 0.014 0.000 1.146 105 P CA 1.399 64.499 63.100 0.001 0.000 0.808 105 P CB 0.152 31.844 31.700 -0.013 0.000 0.779 106 D N -1.784 118.621 120.400 0.008 0.000 2.328 106 D HA 0.065 4.706 4.640 0.001 0.000 0.226 106 D C 1.396 177.700 176.300 0.006 0.000 1.066 106 D CA 0.531 54.534 54.000 0.004 0.000 0.861 106 D CB -1.077 39.722 40.800 -0.002 0.000 0.912 106 D HN 0.190 nan 8.370 nan 0.000 0.521 107 G N 0.517 109.330 108.800 0.021 0.000 2.168 107 G HA2 -0.347 3.614 3.960 0.001 0.000 0.263 107 G HA3 -0.347 3.614 3.960 0.001 0.000 0.263 107 G C 0.233 175.139 174.900 0.010 0.000 0.977 107 G CA 0.100 45.212 45.100 0.020 0.000 0.659 107 G HN 0.475 nan 8.290 nan 0.000 0.533 108 R N -0.702 119.803 120.500 0.009 0.000 2.457 108 R HA 0.567 4.907 4.340 0.001 0.000 0.284 108 R C 0.419 176.727 176.300 0.013 0.000 1.024 108 R CA -1.034 55.068 56.100 0.004 0.000 1.025 108 R CB 1.163 31.461 30.300 -0.003 0.000 1.063 108 R HN 0.199 nan 8.270 nan 0.000 0.493 109 L N 3.182 124.411 121.223 0.010 0.000 2.601 109 L HA -0.079 4.262 4.340 0.001 0.000 0.277 109 L C 0.380 177.257 176.870 0.012 0.000 1.219 109 L CA 0.963 55.813 54.840 0.016 0.000 0.915 109 L CB 0.267 42.330 42.059 0.006 0.000 1.160 109 L HN 0.695 nan 8.230 nan 0.000 0.494 110 L N 4.204 125.440 121.223 0.022 0.000 2.388 110 L HA 0.336 4.676 4.340 0.001 0.000 0.209 110 L C 0.798 177.666 176.870 -0.003 0.000 1.061 110 L CA -0.034 54.814 54.840 0.014 0.000 0.834 110 L CB 0.101 42.177 42.059 0.028 0.000 1.029 110 L HN 0.682 nan 8.230 nan 0.000 0.473 111 R N -0.728 119.768 120.500 -0.007 0.000 2.644 111 R HA 0.439 4.780 4.340 0.001 0.000 0.257 111 R C -1.334 174.882 176.300 -0.140 0.000 1.082 111 R CA -0.339 55.704 56.100 -0.095 0.000 0.927 111 R CB 1.658 31.880 30.300 -0.130 0.000 1.258 111 R HN 0.004 nan 8.270 nan 0.000 0.459 112 G N 2.173 110.847 108.800 -0.209 0.000 2.432 112 G HA2 0.561 4.521 3.960 0.001 0.000 0.331 112 G HA3 0.561 4.521 3.960 0.001 0.000 0.331 112 G C -1.221 173.497 174.900 -0.303 0.000 1.170 112 G CA -0.274 44.756 45.100 -0.116 0.000 0.943 112 G HN 0.536 nan 8.290 nan 0.000 0.483 113 H N 0.392 119.548 119.070 0.144 0.000 2.768 113 H HA 0.481 5.037 4.556 0.001 0.000 0.371 113 H C -1.084 174.359 175.328 0.191 0.000 1.151 113 H CA -0.742 55.389 56.048 0.138 0.000 1.165 113 H CB 2.746 32.573 29.762 0.108 0.000 1.722 113 H HN 0.512 nan 8.280 nan 0.000 0.543 114 N N 2.108 120.987 118.700 0.298 0.000 3.049 114 N HA 0.031 4.772 4.740 0.001 0.000 0.241 114 N C -1.670 174.029 175.510 0.314 0.000 1.323 114 N CA -0.388 52.827 53.050 0.273 0.000 0.824 114 N CB 1.162 39.814 38.487 0.274 0.000 1.557 114 N HN 0.707 nan 8.380 nan 0.000 0.612 115 Q N 1.323 121.229 119.800 0.178 0.000 2.423 115 Q HA 0.589 4.930 4.340 0.001 0.000 0.278 115 Q C -1.341 174.722 176.000 0.105 0.000 1.097 115 Q CA -0.851 55.112 55.803 0.267 0.000 0.809 115 Q CB 2.108 30.989 28.738 0.238 0.000 1.391 115 Q HN 0.332 nan 8.270 nan 0.000 0.428 116 Y N -0.217 120.267 120.300 0.307 0.000 2.524 116 Y HA 0.808 5.359 4.550 0.001 0.000 0.344 116 Y C -0.552 175.514 175.900 0.277 0.000 1.012 116 Y CA -0.903 57.367 58.100 0.283 0.000 1.068 116 Y CB 2.670 41.319 38.460 0.316 0.000 1.249 116 Y HN 0.866 nan 8.280 nan 0.000 0.468 117 A N 1.699 124.753 122.820 0.391 0.000 2.393 117 A HA 0.663 4.983 4.320 0.001 0.000 0.306 117 A C -2.421 175.340 177.584 0.295 0.000 1.050 117 A CA -0.672 51.554 52.037 0.314 0.000 0.724 117 A CB 1.002 20.129 19.000 0.212 0.000 1.248 117 A HN 0.627 nan 8.150 nan 0.000 0.424 118 Y N 1.725 122.084 120.300 0.098 0.000 2.328 118 Y HA 0.414 4.964 4.550 0.001 0.000 0.336 118 Y C -0.063 175.838 175.900 0.002 0.000 0.960 118 Y CA -1.008 57.081 58.100 -0.017 0.000 1.134 118 Y CB 0.994 39.359 38.460 -0.158 0.000 1.166 118 Y HN 0.890 nan 8.280 nan 0.000 0.464 119 D N 4.689 124.822 120.400 -0.446 0.000 2.708 119 D HA -0.192 4.448 4.640 0.001 0.000 0.236 119 D C 1.165 177.380 176.300 -0.142 0.000 1.146 119 D CA 1.847 55.627 54.000 -0.367 0.000 0.662 119 D CB -1.070 39.391 40.800 -0.566 0.000 1.059 119 D HN 1.240 nan 8.370 nan 0.000 0.428 120 G N -0.182 108.594 108.800 -0.039 0.000 2.162 120 G HA2 -0.368 3.593 3.960 0.001 0.000 0.260 120 G HA3 -0.368 3.593 3.960 0.001 0.000 0.260 120 G C 0.300 175.229 174.900 0.048 0.000 0.976 120 G CA 0.887 45.997 45.100 0.016 0.000 0.655 120 G HN 0.625 nan 8.290 nan 0.000 0.533 121 K N 0.785 121.227 120.400 0.069 0.000 2.270 121 K HA 0.415 4.736 4.320 0.001 0.000 0.255 121 K C -0.649 176.063 176.600 0.187 0.000 0.936 121 K CA -0.928 55.425 56.287 0.109 0.000 0.809 121 K CB 0.873 33.428 32.500 0.092 0.000 1.131 121 K HN 0.007 nan 8.250 nan 0.000 0.427 122 D N 3.262 123.767 120.400 0.175 0.000 2.533 122 D HA -0.098 4.543 4.640 0.001 0.000 0.236 122 D C -0.010 176.459 176.300 0.282 0.000 1.137 122 D CA 0.772 54.901 54.000 0.215 0.000 0.867 122 D CB 0.569 41.465 40.800 0.161 0.000 1.170 122 D HN 0.549 nan 8.370 nan 0.000 0.474 123 Y N 3.116 123.530 120.300 0.189 0.000 2.569 123 Y HA 0.350 4.900 4.550 0.001 0.000 0.278 123 Y C 0.247 176.219 175.900 0.119 0.000 1.130 123 Y CA 0.076 58.277 58.100 0.169 0.000 1.280 123 Y CB 0.790 39.369 38.460 0.198 0.000 1.379 123 Y HN 0.410 nan 8.280 nan 0.000 0.508 124 I N 0.735 121.477 120.570 0.287 0.000 2.775 124 I HA 0.645 4.816 4.170 0.001 0.000 0.295 124 I C -1.891 174.498 176.117 0.452 0.000 1.287 124 I CA -0.955 60.458 61.300 0.187 0.000 1.029 124 I CB 1.996 39.972 38.000 -0.040 0.000 1.282 124 I HN 0.129 nan 8.210 nan 0.000 0.426 125 A N 6.267 129.370 122.820 0.472 0.000 2.449 125 A HA 0.675 4.995 4.320 0.001 0.000 0.302 125 A C -1.720 176.223 177.584 0.598 0.000 1.048 125 A CA -0.541 51.813 52.037 0.528 0.000 0.708 125 A CB 1.710 20.907 19.000 0.327 0.000 1.274 125 A HN 0.658 nan 8.150 nan 0.000 0.410 126 L N 2.393 123.921 121.223 0.509 0.000 2.360 126 L HA 0.291 4.631 4.340 0.001 0.000 0.276 126 L C 0.109 176.972 176.870 -0.013 0.000 1.121 126 L CA -0.109 54.730 54.840 -0.002 0.000 0.845 126 L CB -0.030 41.907 42.059 -0.203 0.000 1.143 126 L HN 0.706 nan 8.230 nan 0.000 0.452 127 N N 3.320 121.964 118.700 -0.092 0.000 2.326 127 N HA -0.051 4.689 4.740 0.001 0.000 0.239 127 N C 0.765 176.227 175.510 -0.079 0.000 1.301 127 N CA -0.017 53.006 53.050 -0.045 0.000 0.909 127 N CB 0.316 38.776 38.487 -0.046 0.000 1.156 127 N HN 0.730 nan 8.380 nan 0.000 0.462 128 E N 0.172 120.339 120.200 -0.056 0.000 2.160 128 E HA -0.228 4.123 4.350 0.001 0.000 0.195 128 E C 0.358 176.907 176.600 -0.086 0.000 0.991 128 E CA 1.295 57.649 56.400 -0.078 0.000 0.810 128 E CB 0.030 29.699 29.700 -0.051 0.000 0.742 128 E HN 0.564 nan 8.360 nan 0.000 0.466 129 D N 0.272 120.624 120.400 -0.080 0.000 2.378 129 D HA -0.167 4.474 4.640 0.001 0.000 0.227 129 D C 0.946 177.184 176.300 -0.105 0.000 1.012 129 D CA 0.332 54.284 54.000 -0.079 0.000 0.905 129 D CB -0.482 40.279 40.800 -0.066 0.000 0.895 129 D HN 0.382 nan 8.370 nan 0.000 0.532 130 L N -1.466 119.671 121.223 -0.143 0.000 3.839 130 L HA -0.307 4.034 4.340 0.001 0.000 0.416 130 L C 1.073 177.814 176.870 -0.215 0.000 1.195 130 L CA 0.529 55.260 54.840 -0.182 0.000 0.946 130 L CB -1.711 40.281 42.059 -0.111 0.000 1.891 130 L HN 0.185 nan 8.230 nan 0.000 0.963 131 R N -1.242 119.119 120.500 -0.233 0.000 2.576 131 R HA 0.194 4.535 4.340 0.001 0.000 0.237 131 R C 0.711 176.855 176.300 -0.261 0.000 0.917 131 R CA 0.758 56.738 56.100 -0.201 0.000 1.002 131 R CB 0.947 31.184 30.300 -0.106 0.000 1.428 131 R HN 0.480 nan 8.270 nan 0.000 0.603 132 S N -0.927 114.585 115.700 -0.313 0.000 2.671 132 S HA 0.611 5.081 4.470 0.001 0.000 0.299 132 S C -1.271 173.108 174.600 -0.367 0.000 1.116 132 S CA -0.927 57.119 58.200 -0.257 0.000 0.912 132 S CB 1.430 64.591 63.200 -0.065 0.000 1.130 132 S HN 0.178 nan 8.310 nan 0.000 0.501 133 W N -0.089 121.261 121.300 0.084 0.000 2.781 133 W HA 0.613 5.274 4.660 0.001 0.000 0.345 133 W C -0.587 175.963 176.519 0.052 0.000 1.085 133 W CA -0.653 56.753 57.345 0.100 0.000 1.198 133 W CB 1.941 31.481 29.460 0.133 0.000 1.423 133 W HN 0.545 nan 8.180 nan 0.000 0.532 134 T N 2.380 117.126 114.554 0.321 0.000 2.788 134 T HA 0.612 4.962 4.350 0.001 0.000 0.296 134 T C -0.275 174.495 174.700 0.117 0.000 1.009 134 T CA -0.428 61.773 62.100 0.168 0.000 0.949 134 T CB 0.557 69.505 68.868 0.135 0.000 0.946 134 T HN 0.494 nan 8.240 nan 0.000 0.453 135 A N 2.247 125.075 122.820 0.015 0.000 2.301 135 A HA 0.754 5.074 4.320 0.001 0.000 0.312 135 A C 1.351 178.863 177.584 -0.120 0.000 1.182 135 A CA -0.522 51.436 52.037 -0.132 0.000 0.826 135 A CB 0.507 19.378 19.000 -0.215 0.000 1.134 135 A HN 0.935 nan 8.150 nan 0.000 0.501 136 A N 1.967 124.689 122.820 -0.163 0.000 2.016 136 A HA 0.299 4.619 4.320 0.001 0.000 0.217 136 A C 0.737 178.275 177.584 -0.076 0.000 1.162 136 A CA 1.782 53.775 52.037 -0.073 0.000 0.662 136 A CB -0.341 18.655 19.000 -0.007 0.000 0.812 136 A HN 0.968 nan 8.150 nan 0.000 0.450 137 D N -4.637 115.669 120.400 -0.157 0.000 2.825 137 D HA 0.211 4.851 4.640 0.001 0.000 0.327 137 D C 0.761 176.943 176.300 -0.197 0.000 1.277 137 D CA 0.392 54.323 54.000 -0.115 0.000 0.950 137 D CB -0.249 40.541 40.800 -0.017 0.000 1.438 137 D HN -0.022 nan 8.370 nan 0.000 0.526 138 T N -2.898 111.552 114.554 -0.172 0.000 2.833 138 T HA -0.006 4.345 4.350 0.001 0.000 0.269 138 T C 1.904 176.398 174.700 -0.343 0.000 1.054 138 T CA 1.570 63.537 62.100 -0.221 0.000 1.135 138 T CB -0.717 68.046 68.868 -0.174 0.000 0.869 138 T HN 0.576 nan 8.240 nan 0.000 0.466 139 A N 1.821 124.405 122.820 -0.393 0.000 1.898 139 A HA 0.447 4.768 4.320 0.001 0.000 0.216 139 A C 2.769 179.999 177.584 -0.590 0.000 1.181 139 A CA 1.506 53.203 52.037 -0.566 0.000 0.620 139 A CB -1.272 17.420 19.000 -0.514 0.000 0.819 139 A HN 0.727 nan 8.150 nan 0.000 0.442 140 A N -0.737 121.690 122.820 -0.655 0.000 2.067 140 A HA -0.122 4.198 4.320 0.001 0.000 0.219 140 A C 2.011 179.234 177.584 -0.602 0.000 1.158 140 A CA 1.358 52.815 52.037 -0.967 0.000 0.661 140 A CB -0.420 17.838 19.000 -1.236 0.000 0.801 140 A HN 0.669 nan 8.150 nan 0.000 0.452 141 Q N -0.630 118.899 119.800 -0.452 0.000 2.245 141 Q HA 0.040 4.380 4.340 0.001 0.000 0.201 141 Q C 1.770 177.556 176.000 -0.356 0.000 0.955 141 Q CA 0.935 56.540 55.803 -0.330 0.000 0.870 141 Q CB -0.172 28.422 28.738 -0.240 0.000 0.945 141 Q HN 0.744 nan 8.270 nan 0.000 0.461 142 I N 0.176 120.468 120.570 -0.464 0.000 2.286 142 I HA -0.220 3.950 4.170 0.001 0.000 0.245 142 I C 2.055 177.894 176.117 -0.464 0.000 1.104 142 I CA 1.091 62.109 61.300 -0.470 0.000 1.397 142 I CB -0.289 37.279 38.000 -0.720 0.000 1.072 142 I HN 0.146 nan 8.210 nan 0.000 0.417 143 T N -0.042 114.162 114.554 -0.583 0.000 2.746 143 T HA -0.253 4.097 4.350 0.001 0.000 0.267 143 T C 1.865 176.045 174.700 -0.866 0.000 1.039 143 T CA 1.334 62.973 62.100 -0.767 0.000 1.142 143 T CB -0.248 68.115 68.868 -0.842 0.000 0.866 143 T HN 0.377 nan 8.240 nan 0.000 0.444 144 Q N 0.641 120.065 119.800 -0.627 0.000 2.096 144 Q HA -0.137 4.203 4.340 0.001 0.000 0.204 144 Q C 2.519 178.408 176.000 -0.185 0.000 0.982 144 Q CA 1.371 56.926 55.803 -0.414 0.000 0.850 144 Q CB -0.020 28.587 28.738 -0.219 0.000 0.901 144 Q HN 0.431 nan 8.270 nan 0.000 0.422 145 R N 0.179 120.573 120.500 -0.178 0.000 2.073 145 R HA -0.149 4.192 4.340 0.001 0.000 0.234 145 R C 2.429 178.705 176.300 -0.040 0.000 1.134 145 R CA 1.700 57.750 56.100 -0.082 0.000 0.952 145 R CB -0.158 30.079 30.300 -0.105 0.000 0.850 145 R HN 0.134 nan 8.270 nan 0.000 0.433 146 K N -0.274 120.067 120.400 -0.098 0.000 2.057 146 K HA -0.180 4.141 4.320 0.001 0.000 0.207 146 K C 1.569 178.272 176.600 0.172 0.000 1.049 146 K CA 1.452 57.737 56.287 -0.004 0.000 0.931 146 K CB -0.030 32.432 32.500 -0.064 0.000 0.714 146 K HN 0.167 nan 8.250 nan 0.000 0.440 147 W N 1.620 122.844 121.300 -0.127 0.000 2.518 147 W HA 0.025 4.685 4.660 0.001 0.000 0.273 147 W C 1.676 178.246 176.519 0.086 0.000 1.247 147 W CA 0.435 57.726 57.345 -0.089 0.000 1.288 147 W CB -0.380 28.866 29.460 -0.356 0.000 1.107 147 W HN 0.265 nan 8.180 nan 0.000 0.586 148 E N -0.047 120.332 120.200 0.299 0.000 2.072 148 E HA -0.084 4.266 4.350 0.001 0.000 0.190 148 E C 2.354 179.057 176.600 0.171 0.000 0.982 148 E CA 1.245 57.806 56.400 0.268 0.000 0.803 148 E CB -0.303 29.516 29.700 0.199 0.000 0.755 148 E HN 0.083 nan 8.360 nan 0.000 0.453 149 A N 1.408 124.304 122.820 0.128 0.000 1.902 149 A HA -0.063 4.258 4.320 0.001 0.000 0.217 149 A C 2.295 179.932 177.584 0.089 0.000 1.181 149 A CA 1.588 53.677 52.037 0.087 0.000 0.623 149 A CB -0.445 18.592 19.000 0.062 0.000 0.818 149 A HN 0.267 nan 8.150 nan 0.000 0.443 150 A N -1.448 121.442 122.820 0.116 0.000 2.238 150 A HA 0.242 4.563 4.320 0.001 0.000 0.208 150 A C 1.118 178.749 177.584 0.078 0.000 1.177 150 A CA 0.578 52.667 52.037 0.086 0.000 0.804 150 A CB -0.376 18.677 19.000 0.089 0.000 0.823 150 A HN 0.517 nan 8.150 nan 0.000 0.482 151 R N -1.855 118.716 120.500 0.119 0.000 3.525 151 R HA -0.165 4.175 4.340 0.001 0.000 0.276 151 R C 0.687 177.049 176.300 0.104 0.000 1.116 151 R CA 0.431 56.599 56.100 0.113 0.000 0.745 151 R CB -2.549 27.789 30.300 0.064 0.000 1.185 151 R HN 0.324 nan 8.270 nan 0.000 0.454 152 V N -0.363 119.636 119.914 0.141 0.000 2.407 152 V HA -0.313 3.808 4.120 0.001 0.000 0.248 152 V C 2.639 178.837 176.094 0.173 0.000 1.055 152 V CA 2.344 64.675 62.300 0.052 0.000 1.049 152 V CB -0.475 31.218 31.823 -0.217 0.000 0.662 152 V HN 0.696 nan 8.190 nan 0.000 0.455 153 A N -0.525 122.480 122.820 0.309 0.000 2.019 153 A HA -0.240 4.080 4.320 0.001 0.000 0.219 153 A C 2.174 179.743 177.584 -0.026 0.000 1.164 153 A CA 1.814 53.860 52.037 0.015 0.000 0.644 153 A CB -0.409 18.432 19.000 -0.266 0.000 0.805 153 A HN 0.647 nan 8.150 nan 0.000 0.449 154 E N -0.561 119.650 120.200 0.018 0.000 2.107 154 E HA -0.194 4.157 4.350 0.001 0.000 0.191 154 E C 2.251 178.857 176.600 0.010 0.000 0.982 154 E CA 1.272 57.675 56.400 0.005 0.000 0.809 154 E CB -0.138 29.572 29.700 0.016 0.000 0.756 154 E HN 0.763 nan 8.360 nan 0.000 0.459 155 Q N 0.460 120.268 119.800 0.012 0.000 2.123 155 Q HA -0.138 4.202 4.340 0.001 0.000 0.199 155 Q C 1.550 177.566 176.000 0.026 0.000 0.966 155 Q CA 1.108 56.916 55.803 0.008 0.000 0.845 155 Q CB 0.122 28.845 28.738 -0.024 0.000 0.907 155 Q HN 0.174 nan 8.270 nan 0.000 0.439 156 D N 0.333 120.742 120.400 0.016 0.000 2.144 156 D HA -0.138 4.503 4.640 0.001 0.000 0.200 156 D C 1.707 178.060 176.300 0.089 0.000 0.978 156 D CA 0.878 54.901 54.000 0.037 0.000 0.833 156 D CB -0.136 40.689 40.800 0.042 0.000 0.961 156 D HN 0.114 nan 8.370 nan 0.000 0.470 157 R N 0.644 121.161 120.500 0.030 0.000 2.081 157 R HA -0.105 4.235 4.340 0.001 0.000 0.235 157 R C 2.058 178.386 176.300 0.045 0.000 1.131 157 R CA 1.441 57.552 56.100 0.018 0.000 0.960 157 R CB -0.184 30.101 30.300 -0.025 0.000 0.856 157 R HN 0.120 nan 8.270 nan 0.000 0.436 158 A N 0.232 123.083 122.820 0.051 0.000 1.908 158 A HA -0.248 4.072 4.320 0.001 0.000 0.218 158 A C 2.042 179.669 177.584 0.072 0.000 1.181 158 A CA 1.552 53.619 52.037 0.050 0.000 0.627 158 A CB -0.944 18.086 19.000 0.050 0.000 0.818 158 A HN 0.659 nan 8.150 nan 0.000 0.445 159 Y N 0.452 120.762 120.300 0.017 0.000 2.163 159 Y HA -0.128 4.423 4.550 0.001 0.000 0.288 159 Y C 1.936 177.887 175.900 0.086 0.000 1.136 159 Y CA 1.897 60.023 58.100 0.044 0.000 1.147 159 Y CB -0.275 38.190 38.460 0.008 0.000 0.987 159 Y HN 0.203 nan 8.280 nan 0.000 0.509 160 L N 0.006 121.296 121.223 0.112 0.000 2.093 160 L HA -0.174 4.167 4.340 0.001 0.000 0.208 160 L C 2.239 179.095 176.870 -0.024 0.000 1.085 160 L CA 1.737 56.617 54.840 0.067 0.000 0.755 160 L CB -0.483 41.676 42.059 0.167 0.000 0.904 160 L HN 0.290 nan 8.230 nan 0.000 0.435 161 E N -0.365 119.823 120.200 -0.020 0.000 2.170 161 E HA -0.038 4.313 4.350 0.001 0.000 0.191 161 E C 1.880 178.453 176.600 -0.045 0.000 0.981 161 E CA 0.695 57.080 56.400 -0.024 0.000 0.830 161 E CB 0.038 29.729 29.700 -0.014 0.000 0.775 161 E HN 0.519 nan 8.360 nan 0.000 0.470 162 G N 0.559 109.320 108.800 -0.066 0.000 2.593 162 G HA2 -0.106 3.854 3.960 0.001 0.000 0.212 162 G HA3 -0.106 3.854 3.960 0.001 0.000 0.212 162 G C 1.406 176.252 174.900 -0.090 0.000 1.934 162 G CA 0.587 45.650 45.100 -0.061 0.000 0.861 162 G HN 0.055 nan 8.290 nan 0.000 0.629 163 T N 0.441 114.931 114.554 -0.107 0.000 2.649 163 T HA -0.313 4.038 4.350 0.001 0.000 0.268 163 T C 2.290 176.940 174.700 -0.084 0.000 1.036 163 T CA 1.706 63.788 62.100 -0.030 0.000 1.157 163 T CB -0.852 67.975 68.868 -0.069 0.000 0.861 163 T HN 0.370 nan 8.240 nan 0.000 0.445 164 c N 1.026 119.345 118.600 -0.469 0.000 2.413 164 c HA -0.086 4.484 4.570 0.001 0.000 0.277 164 c C 2.827 176.930 174.090 0.021 0.000 1.228 164 c CA 0.957 57.169 56.329 -0.195 0.000 1.731 164 c CB -1.270 41.131 42.510 -0.181 0.000 2.042 164 c HN 0.446 nan 8.230 nan 0.000 0.468 165 V N 0.769 120.670 119.914 -0.022 0.000 2.295 165 V HA -0.206 3.915 4.120 0.001 0.000 0.246 165 V C 2.375 178.449 176.094 -0.034 0.000 1.049 165 V CA 2.436 64.735 62.300 -0.002 0.000 1.024 165 V CB -0.924 30.890 31.823 -0.016 0.000 0.648 165 V HN 0.602 nan 8.190 nan 0.000 0.447 166 E N -1.026 119.136 120.200 -0.063 0.000 2.058 166 E HA -0.258 4.092 4.350 0.001 0.000 0.194 166 E C 2.033 178.470 176.600 -0.273 0.000 0.997 166 E CA 1.894 58.195 56.400 -0.164 0.000 0.801 166 E CB -0.238 29.349 29.700 -0.188 0.000 0.746 166 E HN 0.717 nan 8.360 nan 0.000 0.450 167 W N 0.561 121.726 121.300 -0.225 0.000 2.436 167 W HA -0.045 4.616 4.660 0.001 0.000 0.284 167 W C 2.118 178.234 176.519 -0.671 0.000 1.225 167 W CA 0.069 57.136 57.345 -0.463 0.000 1.271 167 W CB -0.267 28.960 29.460 -0.388 0.000 1.114 167 W HN 0.119 nan 8.180 nan 0.000 0.559 168 L N 1.154 122.327 121.223 -0.085 0.000 2.012 168 L HA -0.149 4.191 4.340 0.001 0.000 0.210 168 L C 2.302 179.108 176.870 -0.106 0.000 1.073 168 L CA 1.922 56.757 54.840 -0.009 0.000 0.748 168 L CB -0.842 41.273 42.059 0.094 0.000 0.891 168 L HN -0.074 nan 8.230 nan 0.000 0.431 169 R N -0.723 119.698 120.500 -0.131 0.000 2.091 169 R HA -0.194 4.147 4.340 0.001 0.000 0.238 169 R C 2.485 178.669 176.300 -0.193 0.000 1.136 169 R CA 1.744 57.757 56.100 -0.145 0.000 0.959 169 R CB -0.415 29.803 30.300 -0.136 0.000 0.856 169 R HN 0.414 nan 8.270 nan 0.000 0.437 170 R N -0.093 120.240 120.500 -0.278 0.000 2.075 170 R HA -0.159 4.181 4.340 0.001 0.000 0.232 170 R C 1.798 178.025 176.300 -0.122 0.000 1.126 170 R CA 1.455 57.391 56.100 -0.273 0.000 0.963 170 R CB -0.147 29.867 30.300 -0.477 0.000 0.858 170 R HN 0.182 nan 8.270 nan 0.000 0.435 171 Y N 0.790 121.046 120.300 -0.072 0.000 2.200 171 Y HA -0.123 4.427 4.550 0.001 0.000 0.290 171 Y C 2.118 177.683 175.900 -0.558 0.000 1.137 171 Y CA 0.731 58.696 58.100 -0.225 0.000 1.163 171 Y CB -0.659 37.691 38.460 -0.184 0.000 0.988 171 Y HN 0.033 nan 8.280 nan 0.000 0.518 172 L N -0.344 120.720 121.223 -0.265 0.000 2.042 172 L HA -0.225 4.115 4.340 0.001 0.000 0.210 172 L C 2.491 179.179 176.870 -0.303 0.000 1.076 172 L CA 1.874 56.496 54.840 -0.362 0.000 0.749 172 L CB -0.385 41.481 42.059 -0.322 0.000 0.893 172 L HN 0.138 nan 8.230 nan 0.000 0.432 173 E N 0.556 120.629 120.200 -0.212 0.000 2.076 173 E HA -0.153 4.198 4.350 0.001 0.000 0.190 173 E C 1.794 178.305 176.600 -0.148 0.000 0.979 173 E CA 1.437 57.743 56.400 -0.155 0.000 0.807 173 E CB -0.120 29.509 29.700 -0.117 0.000 0.761 173 E HN 0.427 nan 8.360 nan 0.000 0.454 174 N N -0.873 117.750 118.700 -0.129 0.000 2.244 174 N HA -0.071 4.669 4.740 0.001 0.000 0.183 174 N C 0.991 176.416 175.510 -0.141 0.000 1.016 174 N CA 0.892 53.917 53.050 -0.042 0.000 0.866 174 N CB 0.007 38.578 38.487 0.139 0.000 0.980 174 N HN 0.194 nan 8.380 nan 0.000 0.430 175 G N 1.178 109.653 108.800 -0.541 0.000 3.899 175 G HA2 0.040 4.001 3.960 0.001 0.000 0.293 175 G HA3 0.040 4.001 3.960 0.001 0.000 0.293 175 G C 1.006 175.583 174.900 -0.538 0.000 1.054 175 G CA -0.407 44.173 45.100 -0.867 0.000 0.846 175 G HN 0.231 nan 8.290 nan 0.000 0.525 176 K N 0.577 120.786 120.400 -0.318 0.000 2.077 176 K HA -0.247 4.074 4.320 0.001 0.000 0.213 176 K C 1.217 177.743 176.600 -0.123 0.000 1.051 176 K CA 2.126 58.294 56.287 -0.199 0.000 0.929 176 K CB -0.389 32.039 32.500 -0.121 0.000 0.715 176 K HN 0.204 nan 8.250 nan 0.000 0.451 177 D N 0.210 120.557 120.400 -0.089 0.000 2.263 177 D HA -0.087 4.553 4.640 0.001 0.000 0.208 177 D C 1.420 177.709 176.300 -0.020 0.000 0.971 177 D CA 1.655 55.636 54.000 -0.032 0.000 0.867 177 D CB 0.036 40.832 40.800 -0.007 0.000 0.929 177 D HN 0.398 nan 8.370 nan 0.000 0.492 178 T N -0.186 114.334 114.554 -0.058 0.000 2.953 178 T HA 0.105 4.456 4.350 0.001 0.000 0.247 178 T C 1.993 176.690 174.700 -0.005 0.000 1.029 178 T CA 0.304 62.389 62.100 -0.024 0.000 1.144 178 T CB -0.057 68.838 68.868 0.045 0.000 0.870 178 T HN 0.043 nan 8.240 nan 0.000 0.446 179 L N 0.621 121.802 121.223 -0.071 0.000 2.022 179 L HA 0.152 4.492 4.340 0.001 0.000 0.204 179 L C 2.008 178.962 176.870 0.141 0.000 1.076 179 L CA 1.090 55.943 54.840 0.022 0.000 0.749 179 L CB -0.377 41.561 42.059 -0.202 0.000 0.903 179 L HN 0.162 nan 8.230 nan 0.000 0.439 180 E N 0.642 120.869 120.200 0.045 0.000 2.545 180 E HA 0.070 4.421 4.350 0.001 0.000 0.271 180 E C -0.096 176.585 176.600 0.136 0.000 1.508 180 E CA -0.093 56.404 56.400 0.161 0.000 1.774 180 E CB 0.030 29.800 29.700 0.116 0.000 1.460 180 E HN 0.094 nan 8.360 nan 0.000 0.449 181 R N 0.460 121.064 120.500 0.173 0.000 2.518 181 R HA 0.465 4.805 4.340 0.001 0.000 0.296 181 R C -1.051 175.402 176.300 0.256 0.000 1.080 181 R CA -0.450 55.746 56.100 0.161 0.000 0.922 181 R CB 1.188 31.553 30.300 0.108 0.000 1.184 181 R HN 0.201 nan 8.270 nan 0.000 0.445 182 A N 2.232 125.188 122.820 0.226 0.000 2.280 182 A HA 0.315 4.636 4.320 0.001 0.000 0.268 182 A C -0.562 177.209 177.584 0.312 0.000 1.111 182 A CA -0.153 52.056 52.037 0.287 0.000 0.814 182 A CB 0.549 19.661 19.000 0.185 0.000 1.093 182 A HN 0.705 nan 8.150 nan 0.000 0.498 183 D N 0.231 120.869 120.400 0.397 0.000 2.386 183 D HA 0.346 4.987 4.640 0.001 0.000 0.247 183 D C -2.817 173.650 176.300 0.279 0.000 1.336 183 D CA -1.131 53.056 54.000 0.313 0.000 0.976 183 D CB 1.737 42.732 40.800 0.324 0.000 1.257 183 D HN 0.270 nan 8.370 nan 0.000 0.570 184 P HA 0.127 nan 4.420 nan 0.000 0.267 184 P C -2.586 174.758 177.300 0.073 0.000 1.200 184 P CA -0.894 62.295 63.100 0.148 0.000 0.772 184 P CB 0.221 32.001 31.700 0.134 0.000 0.855 185 P HA 0.252 nan 4.420 nan 0.000 0.282 185 P C -0.560 176.806 177.300 0.110 0.000 1.249 185 P CA -0.332 62.822 63.100 0.091 0.000 0.806 185 P CB 1.039 32.696 31.700 -0.072 0.000 0.984 186 K N 1.335 121.829 120.400 0.156 0.000 2.201 186 K HA 0.424 4.745 4.320 0.001 0.000 0.278 186 K C 0.458 177.163 176.600 0.174 0.000 1.027 186 K CA -0.282 56.085 56.287 0.133 0.000 0.909 186 K CB 0.778 33.344 32.500 0.110 0.000 1.062 186 K HN 0.509 nan 8.250 nan 0.000 0.465 187 T N -0.323 114.331 114.554 0.168 0.000 2.908 187 T HA 0.496 4.846 4.350 0.001 0.000 0.290 187 T C -0.929 173.946 174.700 0.292 0.000 1.034 187 T CA -0.879 61.348 62.100 0.212 0.000 1.010 187 T CB 1.530 70.472 68.868 0.122 0.000 1.068 187 T HN 0.652 nan 8.240 nan 0.000 0.481 188 H N -0.740 118.444 119.070 0.189 0.000 3.094 188 H HA 0.587 5.144 4.556 0.001 0.000 0.346 188 H C -1.671 173.840 175.328 0.305 0.000 1.238 188 H CA -0.476 55.676 56.048 0.174 0.000 1.209 188 H CB 1.885 31.698 29.762 0.085 0.000 1.911 188 H HN 0.687 nan 8.280 nan 0.000 0.540 189 V N 3.275 123.282 119.914 0.155 0.000 2.417 189 V HA 0.503 4.624 4.120 0.001 0.000 0.291 189 V C 0.050 176.374 176.094 0.384 0.000 1.024 189 V CA -0.435 62.081 62.300 0.360 0.000 0.861 189 V CB 1.484 33.518 31.823 0.352 0.000 0.985 189 V HN 0.933 nan 8.190 nan 0.000 0.436 190 T N 0.901 115.748 114.554 0.489 0.000 2.950 190 T HA 0.726 5.077 4.350 0.001 0.000 0.288 190 T C -0.857 174.031 174.700 0.313 0.000 1.035 190 T CA -0.679 61.658 62.100 0.396 0.000 1.028 190 T CB 1.941 71.100 68.868 0.484 0.000 1.109 190 T HN 0.774 nan 8.240 nan 0.000 0.514 191 H N -0.181 118.833 119.070 -0.093 0.000 2.667 191 H HA 0.574 5.131 4.556 0.001 0.000 0.353 191 H C -1.627 173.315 175.328 -0.643 0.000 1.072 191 H CA -0.609 55.274 56.048 -0.275 0.000 1.214 191 H CB 1.108 30.733 29.762 -0.228 0.000 1.600 191 H HN 0.890 nan 8.280 nan 0.000 0.527 192 H N 4.515 123.293 119.070 -0.487 0.000 3.239 192 H HA 0.261 4.818 4.556 0.001 0.000 0.320 192 H C -2.662 172.392 175.328 -0.457 0.000 1.074 192 H CA -1.803 54.023 56.048 -0.370 0.000 1.553 192 H CB 1.304 30.953 29.762 -0.189 0.000 1.752 192 H HN 0.530 nan 8.280 nan 0.000 0.513 193 P HA 0.034 nan 4.420 nan 0.000 0.261 193 P C 0.546 177.724 177.300 -0.203 0.000 1.203 193 P CA 0.321 63.232 63.100 -0.315 0.000 0.767 193 P CB 0.602 32.162 31.700 -0.234 0.000 0.785 194 I N 1.078 121.519 120.570 -0.216 0.000 2.500 194 I HA -0.097 4.073 4.170 0.001 0.000 0.252 194 I C 1.268 177.265 176.117 -0.199 0.000 1.142 194 I CA 1.054 62.250 61.300 -0.172 0.000 1.451 194 I CB -0.097 37.809 38.000 -0.157 0.000 1.093 194 I HN 0.435 nan 8.210 nan 0.000 0.430 195 S N -1.549 113.977 115.700 -0.289 0.000 2.930 195 S HA 0.219 4.689 4.470 0.001 0.000 0.306 195 S C -0.075 174.331 174.600 -0.324 0.000 1.238 195 S CA -0.705 57.291 58.200 -0.341 0.000 1.000 195 S CB 0.944 63.797 63.200 -0.579 0.000 1.342 195 S HN -0.005 nan 8.310 nan 0.000 0.575 196 D N 0.740 120.952 120.400 -0.313 0.000 2.240 196 D HA 0.060 4.701 4.640 0.001 0.000 0.206 196 D C 1.647 177.870 176.300 -0.129 0.000 0.963 196 D CA 1.885 55.791 54.000 -0.156 0.000 0.863 196 D CB -0.337 40.431 40.800 -0.052 0.000 0.973 196 D HN 0.815 nan 8.370 nan 0.000 0.501 197 H N 0.213 119.261 119.070 -0.037 0.000 2.384 197 H HA 0.277 4.834 4.556 0.001 0.000 0.300 197 H C 0.564 175.857 175.328 -0.059 0.000 1.057 197 H CA 0.307 56.332 56.048 -0.037 0.000 1.370 197 H CB -0.201 29.543 29.762 -0.030 0.000 1.417 197 H HN -0.047 nan 8.280 nan 0.000 0.527 198 E N 0.168 120.248 120.200 -0.200 0.000 2.222 198 E HA 0.694 5.045 4.350 0.001 0.000 0.267 198 E C -0.812 175.653 176.600 -0.225 0.000 0.963 198 E CA -0.775 55.561 56.400 -0.106 0.000 0.837 198 E CB 2.193 31.894 29.700 0.002 0.000 1.183 198 E HN 0.499 nan 8.360 nan 0.000 0.403 199 A N 0.756 123.431 122.820 -0.242 0.000 2.524 199 A HA 0.765 5.086 4.320 0.001 0.000 0.289 199 A C -1.110 176.267 177.584 -0.345 0.000 1.248 199 A CA -0.601 51.228 52.037 -0.348 0.000 0.712 199 A CB 2.071 20.826 19.000 -0.410 0.000 1.312 199 A HN 0.433 nan 8.150 nan 0.000 0.441 200 T N 1.142 115.459 114.554 -0.395 0.000 2.937 200 T HA 0.538 4.888 4.350 0.001 0.000 0.297 200 T C -1.117 173.420 174.700 -0.272 0.000 0.991 200 T CA -0.110 61.808 62.100 -0.304 0.000 0.990 200 T CB 0.590 69.344 68.868 -0.189 0.000 0.991 200 T HN 0.452 nan 8.240 nan 0.000 0.440 201 L N 3.410 124.415 121.223 -0.364 0.000 2.287 201 L HA 0.619 4.960 4.340 0.001 0.000 0.287 201 L C 0.295 177.119 176.870 -0.077 0.000 1.022 201 L CA -0.763 53.915 54.840 -0.270 0.000 0.814 201 L CB 1.399 43.057 42.059 -0.669 0.000 1.217 201 L HN 0.374 nan 8.230 nan 0.000 0.420 202 R N 2.932 123.563 120.500 0.220 0.000 2.393 202 R HA 0.420 4.761 4.340 0.001 0.000 0.315 202 R C -1.257 175.313 176.300 0.449 0.000 0.952 202 R CA -0.432 55.809 56.100 0.235 0.000 0.842 202 R CB 1.571 31.819 30.300 -0.087 0.000 1.163 202 R HN 0.675 nan 8.270 nan 0.000 0.450 203 c N 6.592 125.480 118.600 0.480 0.000 2.285 203 c HA 0.547 5.117 4.570 0.001 0.000 0.335 203 c C -0.976 173.235 174.090 0.203 0.000 1.267 203 c CA -0.590 55.928 56.329 0.315 0.000 1.762 203 c CB -0.577 41.919 42.510 -0.023 0.000 2.365 203 c HN 0.869 nan 8.230 nan 0.000 0.527 204 W N 4.006 125.451 121.300 0.241 0.000 2.570 204 W HA 0.637 5.297 4.660 0.001 0.000 0.337 204 W C -0.094 176.545 176.519 0.200 0.000 1.067 204 W CA -0.448 57.057 57.345 0.267 0.000 1.229 204 W CB 1.414 31.021 29.460 0.244 0.000 1.355 204 W HN 0.882 nan 8.180 nan 0.000 0.555 205 A N 4.006 127.107 122.820 0.469 0.000 2.385 205 A HA 0.844 5.165 4.320 0.001 0.000 0.290 205 A C -1.504 176.416 177.584 0.560 0.000 1.094 205 A CA -0.594 51.646 52.037 0.337 0.000 0.729 205 A CB 0.529 19.554 19.000 0.042 0.000 1.194 205 A HN 0.655 nan 8.150 nan 0.000 0.442 206 L N 1.267 122.767 121.223 0.462 0.000 2.354 206 L HA 0.760 5.100 4.340 0.001 0.000 0.264 206 L C 1.156 178.189 176.870 0.273 0.000 1.008 206 L CA -0.396 54.669 54.840 0.375 0.000 0.819 206 L CB 2.069 44.279 42.059 0.252 0.000 1.339 206 L HN 1.285 nan 8.230 nan 0.000 0.420 207 G N 1.572 110.428 108.800 0.093 0.000 2.198 207 G HA2 -0.296 3.665 3.960 0.001 0.000 0.260 207 G HA3 -0.296 3.665 3.960 0.001 0.000 0.260 207 G C -0.258 174.684 174.900 0.070 0.000 1.025 207 G CA 0.571 45.685 45.100 0.023 0.000 0.769 207 G HN 0.563 nan 8.290 nan 0.000 0.507 208 F N -1.465 118.523 119.950 0.063 0.000 2.403 208 F HA 0.861 5.389 4.527 0.001 0.000 0.326 208 F C -0.146 175.824 175.800 0.283 0.000 1.081 208 F CA -2.700 55.296 58.000 -0.007 0.000 1.041 208 F CB 1.071 39.821 39.000 -0.416 0.000 1.234 208 F HN 0.206 nan 8.300 nan 0.000 0.503 209 Y N 2.538 123.084 120.300 0.411 0.000 2.436 209 Y HA 0.436 4.986 4.550 0.001 0.000 0.327 209 Y C -2.941 173.273 175.900 0.523 0.000 1.138 209 Y CA -2.467 55.913 58.100 0.467 0.000 1.042 209 Y CB 2.060 40.686 38.460 0.276 0.000 1.302 209 Y HN 0.535 nan 8.280 nan 0.000 0.439 210 P HA 0.134 nan 4.420 nan 0.000 0.275 210 P C 0.048 177.390 177.300 0.070 0.000 1.270 210 P CA 0.627 63.310 63.100 -0.694 0.000 0.791 210 P CB 0.827 32.172 31.700 -0.592 0.000 1.089 211 A N -0.827 121.840 122.820 -0.255 0.000 2.019 211 A HA -0.133 4.188 4.320 0.001 0.000 0.219 211 A C 1.152 178.777 177.584 0.068 0.000 1.164 211 A CA 1.056 52.846 52.037 -0.412 0.000 0.644 211 A CB -1.143 17.090 19.000 -1.278 0.000 0.805 211 A HN 0.610 nan 8.150 nan 0.000 0.449 212 E N -0.135 120.049 120.200 -0.025 0.000 2.529 212 E HA 0.340 4.691 4.350 0.001 0.000 0.259 212 E C -0.455 176.169 176.600 0.040 0.000 0.966 212 E CA 0.579 56.958 56.400 -0.036 0.000 0.937 212 E CB -0.013 29.616 29.700 -0.118 0.000 0.923 212 E HN 0.430 nan 8.360 nan 0.000 0.468 213 I N 2.716 123.273 120.570 -0.022 0.000 2.793 213 I HA 0.265 4.436 4.170 0.001 0.000 0.295 213 I C -1.517 174.543 176.117 -0.095 0.000 1.610 213 I CA -0.285 60.969 61.300 -0.075 0.000 0.986 213 I CB 2.080 39.875 38.000 -0.342 0.000 1.402 213 I HN 0.483 nan 8.210 nan 0.000 0.500 214 T N 6.803 121.301 114.554 -0.092 0.000 2.879 214 T HA 0.611 4.962 4.350 0.001 0.000 0.290 214 T C -1.022 173.634 174.700 -0.074 0.000 0.993 214 T CA -0.424 61.634 62.100 -0.071 0.000 0.975 214 T CB 1.339 70.176 68.868 -0.051 0.000 0.981 214 T HN 0.309 nan 8.240 nan 0.000 0.439 215 L N 3.932 125.115 121.223 -0.066 0.000 2.376 215 L HA 0.703 5.043 4.340 0.001 0.000 0.275 215 L C 0.094 176.940 176.870 -0.040 0.000 0.987 215 L CA -0.871 53.924 54.840 -0.075 0.000 0.828 215 L CB 1.879 43.893 42.059 -0.075 0.000 1.249 215 L HN 0.750 nan 8.230 nan 0.000 0.409 216 T N -2.242 112.283 114.554 -0.047 0.000 2.912 216 T HA 0.548 4.899 4.350 0.001 0.000 0.299 216 T C -1.260 173.454 174.700 0.023 0.000 1.052 216 T CA -0.664 61.455 62.100 0.032 0.000 0.996 216 T CB 1.450 70.349 68.868 0.050 0.000 1.070 216 T HN 0.362 nan 8.240 nan 0.000 0.465 217 W N 2.150 123.534 121.300 0.140 0.000 2.469 217 W HA 0.569 5.230 4.660 0.001 0.000 0.320 217 W C 0.154 176.774 176.519 0.168 0.000 1.086 217 W CA -0.338 57.118 57.345 0.184 0.000 1.211 217 W CB 1.590 31.177 29.460 0.210 0.000 1.298 217 W HN 0.942 nan 8.180 nan 0.000 0.525 218 Q N 2.984 123.055 119.800 0.452 0.000 2.345 218 Q HA 0.613 4.954 4.340 0.001 0.000 0.275 218 Q C -1.225 174.834 176.000 0.099 0.000 1.063 218 Q CA -1.304 54.640 55.803 0.235 0.000 0.819 218 Q CB 2.754 31.588 28.738 0.160 0.000 1.356 218 Q HN 0.468 nan 8.270 nan 0.000 0.418 219 R N 1.529 121.971 120.500 -0.097 0.000 2.561 219 R HA 0.215 4.556 4.340 0.001 0.000 0.297 219 R C -0.915 175.305 176.300 -0.133 0.000 0.969 219 R CA -0.072 55.854 56.100 -0.290 0.000 0.879 219 R CB 0.860 30.729 30.300 -0.717 0.000 1.178 219 R HN 0.972 nan 8.270 nan 0.000 0.445 220 D N 2.686 123.035 120.400 -0.085 0.000 3.059 220 D HA -0.189 4.451 4.640 0.001 0.000 0.220 220 D C 0.625 176.915 176.300 -0.017 0.000 1.169 220 D CA 1.706 55.682 54.000 -0.041 0.000 0.902 220 D CB -0.841 39.930 40.800 -0.048 0.000 1.116 220 D HN 1.058 nan 8.370 nan 0.000 0.417 221 G N 0.122 108.921 108.800 -0.001 0.000 2.157 221 G HA2 -0.307 3.654 3.960 0.001 0.000 0.248 221 G HA3 -0.307 3.654 3.960 0.001 0.000 0.248 221 G C -0.091 174.801 174.900 -0.012 0.000 0.979 221 G CA 0.513 45.614 45.100 0.003 0.000 0.650 221 G HN 0.458 nan 8.290 nan 0.000 0.529 222 E N 1.211 121.406 120.200 -0.008 0.000 2.158 222 E HA 0.375 4.726 4.350 0.001 0.000 0.271 222 E C -0.818 175.796 176.600 0.023 0.000 0.911 222 E CA -0.934 55.464 56.400 -0.003 0.000 0.767 222 E CB 1.245 30.940 29.700 -0.008 0.000 1.120 222 E HN 0.245 nan 8.360 nan 0.000 0.405 223 D N 3.141 123.558 120.400 0.029 0.000 2.493 223 D HA -0.049 4.592 4.640 0.001 0.000 0.240 223 D C 0.214 176.567 176.300 0.087 0.000 1.142 223 D CA 0.425 54.466 54.000 0.068 0.000 0.872 223 D CB 0.824 41.650 40.800 0.043 0.000 1.173 223 D HN 0.317 nan 8.370 nan 0.000 0.467 224 Q N 1.908 121.797 119.800 0.148 0.000 2.412 224 Q HA 0.038 4.378 4.340 0.001 0.000 0.298 224 Q C 1.241 177.322 176.000 0.135 0.000 0.938 224 Q CA -0.058 55.835 55.803 0.150 0.000 0.968 224 Q CB -0.198 28.678 28.738 0.231 0.000 1.187 224 Q HN 0.434 nan 8.270 nan 0.000 0.421 225 T N 1.085 115.699 114.554 0.101 0.000 2.649 225 T HA -0.219 4.132 4.350 0.001 0.000 0.268 225 T C 1.488 176.229 174.700 0.068 0.000 1.036 225 T CA 1.534 63.682 62.100 0.080 0.000 1.157 225 T CB 0.097 68.996 68.868 0.050 0.000 0.861 225 T HN 0.366 nan 8.240 nan 0.000 0.445 226 Q N 0.868 120.703 119.800 0.058 0.000 2.435 226 Q HA 0.032 4.373 4.340 0.001 0.000 0.207 226 Q C 0.721 176.751 176.000 0.049 0.000 0.956 226 Q CA 0.828 56.658 55.803 0.045 0.000 0.917 226 Q CB -0.095 28.664 28.738 0.035 0.000 0.997 226 Q HN 0.554 nan 8.270 nan 0.000 0.497 227 D N -0.020 120.420 120.400 0.067 0.000 2.431 227 D HA 0.080 4.720 4.640 0.001 0.000 0.213 227 D C -0.392 175.947 176.300 0.064 0.000 1.130 227 D CA 0.130 54.165 54.000 0.057 0.000 0.834 227 D CB 0.703 41.541 40.800 0.064 0.000 0.985 227 D HN -0.078 nan 8.370 nan 0.000 0.504 228 T N 0.871 115.484 114.554 0.098 0.000 2.749 228 T HA 0.207 4.557 4.350 0.001 0.000 0.287 228 T C -0.094 174.671 174.700 0.109 0.000 0.970 228 T CA -0.514 61.670 62.100 0.140 0.000 0.980 228 T CB 1.996 70.997 68.868 0.221 0.000 0.924 228 T HN -0.058 nan 8.240 nan 0.000 0.456 229 E N 3.178 123.455 120.200 0.128 0.000 2.167 229 E HA 0.373 4.723 4.350 0.001 0.000 0.284 229 E C -1.282 175.347 176.600 0.048 0.000 1.016 229 E CA -0.713 55.745 56.400 0.097 0.000 0.817 229 E CB 0.581 30.381 29.700 0.167 0.000 1.080 229 E HN 0.280 nan 8.360 nan 0.000 0.397 230 L N 6.741 127.909 121.223 -0.090 0.000 2.342 230 L HA 0.264 4.604 4.340 0.001 0.000 0.276 230 L C -0.674 175.963 176.870 -0.387 0.000 0.997 230 L CA -0.832 53.875 54.840 -0.222 0.000 0.838 230 L CB 1.428 43.427 42.059 -0.100 0.000 1.224 230 L HN 0.379 nan 8.230 nan 0.000 0.416 231 V N 1.479 120.933 119.914 -0.767 0.000 3.003 231 V HA 0.435 4.555 4.120 0.001 0.000 0.305 231 V C 0.441 176.303 176.094 -0.387 0.000 1.078 231 V CA -0.797 61.103 62.300 -0.668 0.000 1.083 231 V CB 0.486 31.680 31.823 -1.049 0.000 1.039 231 V HN 0.781 nan 8.190 nan 0.000 0.481 232 E N 1.153 121.209 120.200 -0.239 0.000 2.392 232 E HA 0.180 4.531 4.350 0.001 0.000 0.264 232 E C 0.042 176.584 176.600 -0.096 0.000 1.024 232 E CA -0.148 56.172 56.400 -0.133 0.000 0.903 232 E CB 0.598 30.250 29.700 -0.080 0.000 0.963 232 E HN 0.832 nan 8.360 nan 0.000 0.432 233 T N 3.979 118.511 114.554 -0.036 0.000 2.908 233 T HA 0.051 4.401 4.350 0.001 0.000 0.301 233 T C 0.296 175.047 174.700 0.085 0.000 1.019 233 T CA 0.269 62.402 62.100 0.056 0.000 1.152 233 T CB 0.067 68.969 68.868 0.056 0.000 0.966 233 T HN 0.409 nan 8.240 nan 0.000 0.540 234 R N 3.307 123.897 120.500 0.151 0.000 2.807 234 R HA 0.597 4.937 4.340 0.001 0.000 0.276 234 R C -3.229 173.200 176.300 0.215 0.000 0.979 234 R CA -2.519 53.677 56.100 0.160 0.000 0.928 234 R CB 1.382 31.744 30.300 0.104 0.000 1.191 234 R HN 0.275 nan 8.270 nan 0.000 0.471 235 P HA 0.091 nan 4.420 nan 0.000 0.280 235 P C -0.112 177.139 177.300 -0.082 0.000 1.244 235 P CA -0.162 62.912 63.100 -0.044 0.000 0.784 235 P CB 1.711 33.392 31.700 -0.031 0.000 0.913 236 A N 3.035 125.745 122.820 -0.183 0.000 2.016 236 A HA 0.298 4.618 4.320 0.001 0.000 0.217 236 A C 1.645 179.173 177.584 -0.093 0.000 1.162 236 A CA 1.481 53.456 52.037 -0.104 0.000 0.662 236 A CB -1.140 17.784 19.000 -0.128 0.000 0.812 236 A HN 0.690 nan 8.150 nan 0.000 0.450 237 G N -0.242 108.476 108.800 -0.137 0.000 2.211 237 G HA2 -0.192 3.768 3.960 0.001 0.000 0.201 237 G HA3 -0.192 3.768 3.960 0.001 0.000 0.201 237 G C 0.047 174.877 174.900 -0.117 0.000 0.997 237 G CA 0.590 45.628 45.100 -0.103 0.000 0.652 237 G HN 0.852 nan 8.290 nan 0.000 0.500 238 D N -0.619 119.691 120.400 -0.149 0.000 2.788 238 D HA 0.427 5.067 4.640 0.001 0.000 0.289 238 D C 1.456 177.646 176.300 -0.184 0.000 1.340 238 D CA -0.494 53.423 54.000 -0.138 0.000 0.831 238 D CB 0.020 40.757 40.800 -0.104 0.000 1.103 238 D HN 0.228 nan 8.370 nan 0.000 0.476 239 R N -1.234 119.118 120.500 -0.247 0.000 3.590 239 R HA -0.139 4.201 4.340 0.001 0.000 0.463 239 R C 0.540 176.561 176.300 -0.466 0.000 0.657 239 R CA 1.715 57.635 56.100 -0.301 0.000 1.512 239 R CB -2.929 27.235 30.300 -0.225 0.000 2.154 239 R HN 0.584 nan 8.270 nan 0.000 0.409 240 T N -1.430 112.859 114.554 -0.442 0.000 2.912 240 T HA 0.754 5.105 4.350 0.001 0.000 0.280 240 T C 0.301 174.508 174.700 -0.822 0.000 0.989 240 T CA -0.631 61.189 62.100 -0.468 0.000 0.995 240 T CB 1.303 70.040 68.868 -0.217 0.000 1.077 240 T HN 0.048 nan 8.240 nan 0.000 0.531 241 F N -0.229 119.409 119.950 -0.520 0.000 2.594 241 F HA 0.628 5.155 4.527 0.001 0.000 0.335 241 F C 0.604 175.887 175.800 -0.862 0.000 1.058 241 F CA -1.053 56.551 58.000 -0.660 0.000 0.981 241 F CB 2.030 40.638 39.000 -0.654 0.000 1.289 241 F HN 0.562 nan 8.300 nan 0.000 0.490 242 Q N 0.672 120.431 119.800 -0.067 0.000 2.495 242 Q HA 0.683 5.024 4.340 0.001 0.000 0.287 242 Q C -1.458 174.805 176.000 0.439 0.000 1.078 242 Q CA -1.356 54.616 55.803 0.282 0.000 0.793 242 Q CB 3.771 32.684 28.738 0.290 0.000 1.459 242 Q HN 0.553 nan 8.270 nan 0.000 0.422 243 K N 0.991 121.673 120.400 0.470 0.000 2.639 243 K HA 0.414 4.734 4.320 0.001 0.000 0.279 243 K C -2.132 174.563 176.600 0.158 0.000 0.976 243 K CA -0.580 55.822 56.287 0.193 0.000 0.861 243 K CB 1.743 34.360 32.500 0.195 0.000 1.436 243 K HN 0.779 nan 8.250 nan 0.000 0.400 244 W N 0.900 122.123 121.300 -0.128 0.000 3.137 244 W HA 0.804 5.464 4.660 0.001 0.000 0.324 244 W C -2.018 174.403 176.519 -0.164 0.000 1.253 244 W CA -1.002 56.167 57.345 -0.293 0.000 1.183 244 W CB 1.258 30.175 29.460 -0.905 0.000 1.424 244 W HN 0.698 nan 8.180 nan 0.000 0.566 245 A N 1.414 124.483 122.820 0.414 0.000 2.393 245 A HA 0.908 5.228 4.320 0.001 0.000 0.306 245 A C -1.320 176.667 177.584 0.671 0.000 1.050 245 A CA -0.498 51.800 52.037 0.436 0.000 0.724 245 A CB 1.424 20.601 19.000 0.295 0.000 1.248 245 A HN 1.338 nan 8.150 nan 0.000 0.424 246 A N 0.896 124.045 122.820 0.547 0.000 2.401 246 A HA 0.841 5.162 4.320 0.001 0.000 0.310 246 A C -1.081 176.511 177.584 0.013 0.000 1.075 246 A CA -0.639 51.554 52.037 0.260 0.000 0.746 246 A CB 1.666 20.764 19.000 0.164 0.000 1.277 246 A HN 2.062 nan 8.150 nan 0.000 0.425 247 V N 2.159 121.867 119.914 -0.343 0.000 2.841 247 V HA 0.564 4.684 4.120 0.001 0.000 0.310 247 V C -1.038 174.791 176.094 -0.441 0.000 1.090 247 V CA -0.509 61.550 62.300 -0.402 0.000 0.930 247 V CB 2.282 33.731 31.823 -0.623 0.000 1.014 247 V HN 0.804 nan 8.190 nan 0.000 0.425 248 V N 7.228 126.963 119.914 -0.299 0.000 2.356 248 V HA 0.321 4.442 4.120 0.001 0.000 0.258 248 V C 0.224 176.100 176.094 -0.364 0.000 1.065 248 V CA -0.097 62.035 62.300 -0.280 0.000 0.935 248 V CB 0.856 32.591 31.823 -0.147 0.000 1.061 248 V HN 0.784 nan 8.190 nan 0.000 0.484 249 V N 4.155 123.754 119.914 -0.525 0.000 2.617 249 V HA 0.684 4.805 4.120 0.001 0.000 0.298 249 V C -2.576 173.336 176.094 -0.303 0.000 1.048 249 V CA -2.844 59.083 62.300 -0.623 0.000 0.964 249 V CB 1.466 32.674 31.823 -1.025 0.000 1.004 249 V HN 0.578 nan 8.190 nan 0.000 0.466 250 P HA 0.191 nan 4.420 nan 0.000 0.276 250 P C -0.091 177.174 177.300 -0.059 0.000 1.230 250 P CA 0.189 63.261 63.100 -0.047 0.000 0.776 250 P CB 0.796 32.513 31.700 0.028 0.000 0.888 251 S N 2.762 118.436 115.700 -0.045 0.000 2.544 251 S HA 0.310 4.780 4.470 0.001 0.000 0.290 251 S C 1.515 176.116 174.600 0.001 0.000 1.276 251 S CA 1.303 59.481 58.200 -0.036 0.000 1.075 251 S CB -1.276 61.908 63.200 -0.027 0.000 0.849 251 S HN 0.850 nan 8.310 nan 0.000 0.494 252 G N 4.310 113.113 108.800 0.006 0.000 2.279 252 G HA2 -0.196 3.764 3.960 0.001 0.000 0.223 252 G HA3 -0.196 3.764 3.960 0.001 0.000 0.223 252 G C 0.197 175.137 174.900 0.066 0.000 1.015 252 G CA 0.253 45.381 45.100 0.046 0.000 0.621 252 G HN 0.684 nan 8.290 nan 0.000 0.506 253 E N 0.491 120.726 120.200 0.059 0.000 2.411 253 E HA 0.362 4.713 4.350 0.001 0.000 0.204 253 E C 1.160 177.858 176.600 0.164 0.000 1.059 253 E CA -0.117 56.354 56.400 0.118 0.000 1.112 253 E CB 0.346 30.133 29.700 0.145 0.000 1.168 253 E HN 0.538 nan 8.360 nan 0.000 0.445 254 E N 1.108 121.355 120.200 0.077 0.000 2.216 254 E HA -0.168 4.182 4.350 0.001 0.000 0.192 254 E C 1.973 178.741 176.600 0.281 0.000 0.988 254 E CA 0.669 57.088 56.400 0.032 0.000 0.834 254 E CB 0.151 29.618 29.700 -0.389 0.000 0.772 254 E HN 0.249 nan 8.360 nan 0.000 0.479 255 Q N 0.660 120.630 119.800 0.283 0.000 2.364 255 Q HA -0.096 4.245 4.340 0.001 0.000 0.207 255 Q C 1.439 177.572 176.000 0.222 0.000 0.970 255 Q CA 1.067 57.026 55.803 0.259 0.000 0.888 255 Q CB -0.186 28.660 28.738 0.179 0.000 0.951 255 Q HN 0.257 nan 8.270 nan 0.000 0.469 256 R N -0.575 120.059 120.500 0.224 0.000 2.236 256 R HA 0.073 4.413 4.340 0.001 0.000 0.208 256 R C -0.070 176.278 176.300 0.080 0.000 1.036 256 R CA 0.328 56.500 56.100 0.119 0.000 1.001 256 R CB 0.122 30.452 30.300 0.050 0.000 0.896 256 R HN 0.191 nan 8.270 nan 0.000 0.464 257 Y N 0.398 120.804 120.300 0.176 0.000 2.330 257 Y HA 0.213 4.764 4.550 0.001 0.000 0.336 257 Y C 0.486 176.665 175.900 0.465 0.000 1.036 257 Y CA -0.662 57.618 58.100 0.300 0.000 1.125 257 Y CB 1.828 40.389 38.460 0.168 0.000 1.194 257 Y HN -0.116 nan 8.280 nan 0.000 0.469 258 T N -0.624 114.261 114.554 0.551 0.000 2.900 258 T HA 0.479 4.830 4.350 0.001 0.000 0.295 258 T C -1.068 173.558 174.700 -0.122 0.000 1.044 258 T CA -0.882 61.342 62.100 0.206 0.000 0.995 258 T CB 1.197 70.070 68.868 0.008 0.000 1.072 258 T HN 0.761 nan 8.240 nan 0.000 0.473 259 c N 3.857 122.075 118.600 -0.638 0.000 2.329 259 c HA 0.579 5.150 4.570 0.001 0.000 0.329 259 c C -0.315 173.424 174.090 -0.584 0.000 1.275 259 c CA -0.425 55.356 56.329 -0.913 0.000 1.726 259 c CB -0.730 40.978 42.510 -1.335 0.000 2.291 259 c HN 0.996 nan 8.230 nan 0.000 0.514 260 H N 4.431 123.336 119.070 -0.274 0.000 2.504 260 H HA 0.440 4.997 4.556 0.001 0.000 0.322 260 H C -0.654 174.586 175.328 -0.146 0.000 1.055 260 H CA -0.138 55.818 56.048 -0.154 0.000 1.231 260 H CB 1.745 31.450 29.762 -0.095 0.000 1.417 260 H HN 0.532 nan 8.280 nan 0.000 0.472 261 V N 4.566 124.455 119.914 -0.041 0.000 2.357 261 V HA 0.140 4.261 4.120 0.001 0.000 0.284 261 V C 0.171 176.259 176.094 -0.011 0.000 1.018 261 V CA -0.652 61.617 62.300 -0.052 0.000 0.841 261 V CB 1.736 33.515 31.823 -0.073 0.000 0.991 261 V HN 0.694 nan 8.190 nan 0.000 0.437 262 Q N 4.441 124.231 119.800 -0.018 0.000 2.348 262 Q HA 0.545 4.885 4.340 0.001 0.000 0.265 262 Q C -1.520 174.485 176.000 0.009 0.000 0.998 262 Q CA -0.538 55.262 55.803 -0.006 0.000 0.831 262 Q CB 1.397 30.120 28.738 -0.024 0.000 1.251 262 Q HN 0.924 nan 8.270 nan 0.000 0.456 263 H N 1.624 120.647 119.070 -0.077 0.000 2.974 263 H HA 0.088 4.644 4.556 0.001 0.000 0.366 263 H C 0.128 175.438 175.328 -0.030 0.000 1.155 263 H CA -0.359 55.642 56.048 -0.079 0.000 1.186 263 H CB 1.858 31.556 29.762 -0.106 0.000 1.799 263 H HN 0.811 nan 8.280 nan 0.000 0.541 264 E N 2.352 122.195 120.200 -0.596 0.000 2.219 264 E HA -0.132 4.218 4.350 0.001 0.000 0.198 264 E C 1.226 177.790 176.600 -0.059 0.000 0.998 264 E CA 1.455 57.673 56.400 -0.303 0.000 0.818 264 E CB -0.238 29.245 29.700 -0.362 0.000 0.741 264 E HN 0.825 nan 8.360 nan 0.000 0.477 265 G N 0.425 109.325 108.800 0.167 0.000 2.985 265 G HA2 0.107 4.067 3.960 0.001 0.000 0.209 265 G HA3 0.107 4.067 3.960 0.001 0.000 0.209 265 G C 0.510 175.519 174.900 0.182 0.000 1.165 265 G CA -0.314 44.936 45.100 0.249 0.000 0.776 265 G HN 0.050 nan 8.290 nan 0.000 0.541 266 L N 0.424 121.740 121.223 0.155 0.000 2.307 266 L HA 0.291 4.631 4.340 0.001 0.000 0.282 266 L C -1.155 175.750 176.870 0.058 0.000 1.051 266 L CA -1.803 53.096 54.840 0.099 0.000 0.804 266 L CB 2.000 44.114 42.059 0.092 0.000 1.197 266 L HN -0.078 nan 8.230 nan 0.000 0.431 267 P HA -0.099 nan 4.420 nan 0.000 0.214 267 P C -0.144 177.170 177.300 0.024 0.000 1.163 267 P CA 1.305 64.424 63.100 0.033 0.000 0.883 267 P CB 0.196 31.915 31.700 0.031 0.000 0.788 268 K N -0.577 119.839 120.400 0.026 0.000 2.469 268 K HA 0.485 4.805 4.320 0.001 0.000 0.254 268 K C -2.963 173.654 176.600 0.028 0.000 0.939 268 K CA -2.043 54.257 56.287 0.023 0.000 0.812 268 K CB -0.168 32.344 32.500 0.021 0.000 1.301 268 K HN -0.084 nan 8.250 nan 0.000 0.433 269 P HA 0.178 nan 4.420 nan 0.000 0.266 269 P C -0.696 176.633 177.300 0.048 0.000 1.215 269 P CA -0.378 62.747 63.100 0.042 0.000 0.763 269 P CB 0.251 31.980 31.700 0.048 0.000 0.806 270 L N 3.840 125.074 121.223 0.018 0.000 2.467 270 L HA 0.227 4.567 4.340 0.001 0.000 0.270 270 L C 1.202 178.013 176.870 -0.099 0.000 1.205 270 L CA 1.271 56.096 54.840 -0.024 0.000 0.828 270 L CB -0.122 41.917 42.059 -0.035 0.000 1.101 270 L HN 0.379 nan 8.230 nan 0.000 0.479 271 T N 3.887 118.341 114.554 -0.167 0.000 2.930 271 T HA 0.607 4.957 4.350 0.001 0.000 0.313 271 T C -0.230 174.319 174.700 -0.252 0.000 1.019 271 T CA -0.457 61.410 62.100 -0.389 0.000 1.004 271 T CB 0.357 69.044 68.868 -0.302 0.000 0.987 271 T HN 0.236 nan 8.240 nan 0.000 0.456 272 L N 3.271 124.326 121.223 -0.280 0.000 2.332 272 L HA 0.837 5.177 4.340 0.001 0.000 0.269 272 L C 0.385 177.198 176.870 -0.096 0.000 1.016 272 L CA -1.325 53.420 54.840 -0.158 0.000 0.809 272 L CB 1.495 43.471 42.059 -0.139 0.000 1.280 272 L HN 0.582 nan 8.230 nan 0.000 0.447 273 R N -0.175 120.345 120.500 0.034 0.000 2.734 273 R HA 0.378 4.718 4.340 0.001 0.000 0.271 273 R C -1.056 175.407 176.300 0.272 0.000 1.021 273 R CA -0.956 55.279 56.100 0.225 0.000 0.893 273 R CB 0.968 31.389 30.300 0.201 0.000 1.244 273 R HN 0.666 nan 8.270 nan 0.000 0.464 274 W N 1.949 123.335 121.300 0.142 0.000 2.005 274 W HA 0.174 4.835 4.660 0.001 0.000 0.358 274 W C -0.886 175.612 176.519 -0.035 0.000 1.343 274 W CA 0.302 57.679 57.345 0.053 0.000 1.355 274 W CB 0.025 29.500 29.460 0.025 0.000 1.263 274 W HN 0.850 nan 8.180 nan 0.000 0.643 275 E N 0.132 120.094 120.200 -0.396 0.000 2.850 275 E HA 0.319 4.669 4.350 0.001 0.000 0.368 275 E C -2.759 173.544 176.600 -0.495 0.000 1.116 275 E CA -1.094 55.000 56.400 -0.511 0.000 0.787 275 E CB -0.222 29.306 29.700 -0.286 0.000 1.561 275 E HN 0.104 nan 8.360 nan 0.000 0.381 276 P HA 0.235 nan 4.420 nan 0.000 0.281 276 P C 0.041 177.184 177.300 -0.262 0.000 1.281 276 P CA -0.495 62.362 63.100 -0.405 0.000 0.811 276 P CB 0.887 32.319 31.700 -0.447 0.000 1.154 277 S N 0.000 115.608 115.700 -0.153 0.000 2.498 277 S HA 0.000 4.470 4.470 0.001 0.000 0.327 277 S CA 0.000 58.136 58.200 -0.107 0.000 1.107 277 S CB 0.000 63.162 63.200 -0.064 0.000 0.593 277 S HN 0.000 nan 8.310 nan 0.000 0.517