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 3gt5_1_A DATA FIRST_RESID 9 DATA SEQUENCE SLDFRSADFL RTHISDTMAF YHPRCIDSAG GFFHYFRDDG SIYNATHRHL DATA SEQUENCE VSSTRFVFNY AMAYLQFGTA EYLDAVHHGL SYVRDVHRNP ATGGYAWTLC DATA SEQUENCE DDRVEDDTNH CYGLAFVMLA YSCGLKVGIK QAREWMDETW CLLERHFWDA DATA SEQUENCE EYGLYKDEAD AQWNFTRYRG QNANMHMCEA MLAAYEASGE QRYLERALVL DATA SEQUENCE ADRITRRQAA KADGLVWEHY DMRWEVDWDY NRDNPKHLFR PWGFQPGHQT DATA SEQUENCE EWAKLLLILD RYIEVEWLVP VARSLFDVAV ARSWDAVRGG LCYGFAPDGT DATA SEQUENCE ICDDDKYFWV QAESLAAAAL LATRSGDERY WQWYDRLWAY AWQHMVDHRY DATA SEQUENCE GAWYRLLDGD NRKYNDEKSP AGKTDYHTMG ACHEVLNVVW T 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.422 174.600 -0.297 0.000 1.055 9 S CA 0.000 58.094 58.200 -0.177 0.000 1.107 9 S CB 0.000 63.125 63.200 -0.126 0.000 0.593 10 L N 3.843 124.787 121.223 -0.465 0.000 2.540 10 L HA 0.354 4.691 4.340 -0.004 0.000 0.276 10 L C -0.273 176.066 176.870 -0.886 0.000 1.212 10 L CA 0.758 55.151 54.840 -0.745 0.000 0.893 10 L CB 0.559 41.934 42.059 -1.140 0.000 1.138 10 L HN 0.218 nan 8.230 nan 0.000 0.491 11 D N 4.068 124.086 120.400 -0.638 0.000 2.468 11 D HA 0.053 4.690 4.640 -0.004 0.000 0.218 11 D C 0.777 176.724 176.300 -0.588 0.000 1.155 11 D CA -0.078 53.638 54.000 -0.474 0.000 0.924 11 D CB 0.096 40.755 40.800 -0.236 0.000 1.029 11 D HN 0.401 nan 8.370 nan 0.000 0.515 12 F N 1.805 121.398 119.950 -0.594 0.000 2.451 12 F HA 0.001 4.526 4.527 -0.004 0.000 0.299 12 F C 2.106 177.844 175.800 -0.103 0.000 1.101 12 F CA 0.644 58.100 58.000 -0.906 0.000 1.436 12 F CB -0.076 38.380 39.000 -0.906 0.000 1.074 12 F HN 0.298 nan 8.300 nan 0.000 0.553 13 R N -0.132 120.487 120.500 0.198 0.000 2.297 13 R HA 0.094 4.431 4.340 -0.004 0.000 0.197 13 R C 0.790 177.139 176.300 0.083 0.000 0.943 13 R CA 0.376 56.563 56.100 0.144 0.000 1.038 13 R CB -0.270 29.880 30.300 -0.249 0.000 0.957 13 R HN 0.197 nan 8.270 nan 0.000 0.484 14 S N 0.025 115.772 115.700 0.079 0.000 2.584 14 S HA 0.377 4.844 4.470 -0.004 0.000 0.273 14 S C 1.295 175.994 174.600 0.165 0.000 1.311 14 S CA -0.334 57.924 58.200 0.096 0.000 1.034 14 S CB 1.963 65.195 63.200 0.054 0.000 0.939 14 S HN 0.175 nan 8.310 nan 0.000 0.513 15 A N 1.758 124.659 122.820 0.134 0.000 1.940 15 A HA -0.158 4.160 4.320 -0.004 0.000 0.219 15 A C 1.791 179.431 177.584 0.095 0.000 1.176 15 A CA 2.072 54.172 52.037 0.104 0.000 0.631 15 A CB -1.257 17.762 19.000 0.032 0.000 0.814 15 A HN 0.995 nan 8.150 nan 0.000 0.446 16 D N -1.182 119.276 120.400 0.096 0.000 2.092 16 D HA -0.214 4.424 4.640 -0.004 0.000 0.193 16 D C 1.641 177.983 176.300 0.070 0.000 0.994 16 D CA 1.787 55.836 54.000 0.081 0.000 0.828 16 D CB -0.330 40.513 40.800 0.072 0.000 0.963 16 D HN 0.399 nan 8.370 nan 0.000 0.450 17 F N 0.663 120.590 119.950 -0.037 0.000 2.075 17 F HA -0.086 4.439 4.527 -0.004 0.000 0.297 17 F C 2.045 177.854 175.800 0.015 0.000 1.113 17 F CA 1.388 59.329 58.000 -0.099 0.000 1.218 17 F CB -0.475 38.371 39.000 -0.257 0.000 0.984 17 F HN 0.011 nan 8.300 nan 0.000 0.472 18 L N 0.069 121.280 121.223 -0.021 0.000 2.046 18 L HA -0.200 4.138 4.340 -0.004 0.000 0.208 18 L C 2.679 179.558 176.870 0.016 0.000 1.077 18 L CA 1.581 56.433 54.840 0.020 0.000 0.747 18 L CB -0.729 41.473 42.059 0.238 0.000 0.896 18 L HN 0.054 nan 8.230 nan 0.000 0.432 19 R N -0.703 119.832 120.500 0.059 0.000 2.075 19 R HA -0.109 4.228 4.340 -0.004 0.000 0.232 19 R C 2.321 178.736 176.300 0.192 0.000 1.126 19 R CA 1.818 58.024 56.100 0.176 0.000 0.963 19 R CB -0.605 29.813 30.300 0.197 0.000 0.858 19 R HN 0.336 nan 8.270 nan 0.000 0.435 20 T N -0.315 114.268 114.554 0.049 0.000 2.777 20 T HA -0.177 4.170 4.350 -0.004 0.000 0.266 20 T C 1.569 176.278 174.700 0.016 0.000 1.040 20 T CA 1.665 63.778 62.100 0.022 0.000 1.141 20 T CB -0.362 68.501 68.868 -0.007 0.000 0.868 20 T HN 0.382 nan 8.240 nan 0.000 0.444 21 H N 1.051 120.001 119.070 -0.199 0.000 2.353 21 H HA 0.079 4.633 4.556 -0.004 0.000 0.300 21 H C 1.993 177.381 175.328 0.099 0.000 1.090 21 H CA 1.305 57.305 56.048 -0.081 0.000 1.327 21 H CB -0.588 29.011 29.762 -0.271 0.000 1.383 21 H HN 0.320 nan 8.280 nan 0.000 0.508 22 I N 0.034 120.596 120.570 -0.014 0.000 2.208 22 I HA -0.294 3.874 4.170 -0.004 0.000 0.245 22 I C 2.592 178.733 176.117 0.039 0.000 1.097 22 I CA 1.632 62.933 61.300 0.003 0.000 1.363 22 I CB -0.383 37.660 38.000 0.072 0.000 1.051 22 I HN 0.429 nan 8.210 nan 0.000 0.413 23 S N -0.167 115.559 115.700 0.043 0.000 2.428 23 S HA -0.149 4.319 4.470 -0.004 0.000 0.230 23 S C 1.597 176.195 174.600 -0.003 0.000 1.014 23 S CA 0.988 59.146 58.200 -0.070 0.000 0.957 23 S CB -0.351 62.695 63.200 -0.257 0.000 0.784 23 S HN 0.349 nan 8.310 nan 0.000 0.499 24 D N 1.995 122.402 120.400 0.012 0.000 2.117 24 D HA -0.039 4.598 4.640 -0.004 0.000 0.197 24 D C 1.988 178.324 176.300 0.060 0.000 0.987 24 D CA 1.741 55.773 54.000 0.054 0.000 0.829 24 D CB -0.885 39.975 40.800 0.100 0.000 0.961 24 D HN 0.460 nan 8.370 nan 0.000 0.460 25 T N 1.086 115.638 114.554 -0.004 0.000 2.821 25 T HA -0.079 4.268 4.350 -0.004 0.000 0.267 25 T C 1.953 176.781 174.700 0.213 0.000 1.046 25 T CA 0.723 62.870 62.100 0.079 0.000 1.139 25 T CB -0.022 68.859 68.868 0.022 0.000 0.871 25 T HN 0.061 nan 8.240 nan 0.000 0.454 26 M N 1.328 121.009 119.600 0.135 0.000 2.149 26 M HA 0.024 4.502 4.480 -0.004 0.000 0.261 26 M C 2.753 179.186 176.300 0.222 0.000 1.064 26 M CA 1.187 56.566 55.300 0.131 0.000 1.102 26 M CB -1.405 31.197 32.600 0.004 0.000 1.369 26 M HN 0.314 nan 8.290 nan 0.000 0.408 27 A N -0.600 122.331 122.820 0.185 0.000 2.015 27 A HA -0.172 4.145 4.320 -0.004 0.000 0.219 27 A C 2.069 179.747 177.584 0.158 0.000 1.163 27 A CA 0.989 53.135 52.037 0.181 0.000 0.646 27 A CB -0.951 18.129 19.000 0.134 0.000 0.806 27 A HN 0.441 nan 8.150 nan 0.000 0.448 28 F N -0.763 119.186 119.950 -0.002 0.000 2.113 28 F HA -0.156 4.368 4.527 -0.005 0.000 0.297 28 F C 1.996 177.676 175.800 -0.201 0.000 1.103 28 F CA 1.782 59.692 58.000 -0.151 0.000 1.248 28 F CB -0.289 38.500 39.000 -0.352 0.000 0.999 28 F HN 0.298 nan 8.300 nan 0.000 0.475 29 Y N -2.038 118.277 120.300 0.026 0.000 2.397 29 Y HA 0.005 4.553 4.550 -0.004 0.000 0.292 29 Y C 0.629 176.576 175.900 0.079 0.000 1.115 29 Y CA 0.822 58.885 58.100 -0.062 0.000 1.208 29 Y CB -0.347 38.163 38.460 0.084 0.000 1.046 29 Y HN -0.020 nan 8.280 nan 0.000 0.552 30 H N 2.103 121.307 119.070 0.224 0.000 2.517 30 H HA 0.223 4.776 4.556 -0.004 0.000 0.317 30 H C -1.981 173.467 175.328 0.199 0.000 1.080 30 H CA -2.728 53.495 56.048 0.292 0.000 1.301 30 H CB 1.457 31.456 29.762 0.395 0.000 1.425 30 H HN -0.110 nan 8.280 nan 0.000 0.471 31 P HA 0.151 nan 4.420 nan 0.000 0.266 31 P C 0.580 177.866 177.300 -0.025 0.000 1.381 31 P CA 0.006 62.816 63.100 -0.483 0.000 0.940 31 P CB 0.448 31.813 31.700 -0.559 0.000 1.435 32 R N 0.171 120.703 120.500 0.053 0.000 2.193 32 R HA -0.067 4.270 4.340 -0.004 0.000 0.229 32 R C 2.160 178.693 176.300 0.388 0.000 1.110 32 R CA 1.663 57.850 56.100 0.146 0.000 0.988 32 R CB -0.825 29.512 30.300 0.062 0.000 0.871 32 R HN 0.367 nan 8.270 nan 0.000 0.458 33 C N -0.551 119.032 119.300 0.472 0.000 2.500 33 C HA 0.242 4.700 4.460 -0.004 0.000 0.273 33 C C 1.129 176.387 174.990 0.446 0.000 1.428 33 C CA -0.893 58.509 59.018 0.640 0.000 1.766 33 C CB -0.875 27.095 27.740 0.383 0.000 1.817 33 C HN 0.136 nan 8.230 nan 0.000 0.543 34 I N 2.769 123.518 120.570 0.298 0.000 2.396 34 I HA 0.199 4.366 4.170 -0.004 0.000 0.289 34 I C -0.223 175.784 176.117 -0.184 0.000 1.056 34 I CA 0.444 61.744 61.300 0.000 0.000 1.365 34 I CB 0.317 38.261 38.000 -0.093 0.000 1.407 34 I HN 0.164 nan 8.210 nan 0.000 0.509 35 D N 4.688 124.774 120.400 -0.524 0.000 2.359 35 D HA 0.104 4.742 4.640 -0.004 0.000 0.230 35 D C 1.186 177.341 176.300 -0.242 0.000 1.118 35 D CA -0.326 53.305 54.000 -0.615 0.000 0.844 35 D CB 1.328 41.435 40.800 -1.156 0.000 1.059 35 D HN 0.561 nan 8.370 nan 0.000 0.493 36 S N 2.789 118.411 115.700 -0.130 0.000 2.419 36 S HA -0.189 4.278 4.470 -0.004 0.000 0.235 36 S C 1.879 176.479 174.600 -0.001 0.000 1.019 36 S CA 0.813 58.978 58.200 -0.059 0.000 0.982 36 S CB -0.174 63.001 63.200 -0.041 0.000 0.789 36 S HN 0.443 nan 8.310 nan 0.000 0.490 37 A N 1.295 124.088 122.820 -0.046 0.000 2.168 37 A HA 0.519 4.837 4.320 -0.004 0.000 0.215 37 A C 1.207 178.749 177.584 -0.071 0.000 1.152 37 A CA 0.572 52.582 52.037 -0.045 0.000 0.716 37 A CB -0.750 18.226 19.000 -0.041 0.000 0.794 37 A HN 1.510 nan 8.150 nan 0.000 0.465 38 G N -2.979 105.730 108.800 -0.153 0.000 2.350 38 G HA2 0.536 4.493 3.960 -0.004 0.000 0.274 38 G HA3 0.536 4.493 3.960 -0.004 0.000 0.274 38 G C 0.420 174.861 174.900 -0.765 0.000 1.621 38 G CA -0.023 44.908 45.100 -0.282 0.000 0.935 38 G HN 1.975 nan 8.290 nan 0.000 0.694 39 G N 0.542 108.679 108.800 -1.106 0.000 2.564 39 G HA2 0.178 4.136 3.960 -0.004 0.000 0.273 39 G HA3 0.178 4.136 3.960 -0.004 0.000 0.273 39 G C -0.158 174.065 174.900 -1.128 0.000 1.242 39 G CA 0.573 44.864 45.100 -1.348 0.000 0.951 39 G HN 1.630 nan 8.290 nan 0.000 0.564 40 F N -0.606 119.038 119.950 -0.510 0.000 2.561 40 F HA 0.736 5.261 4.527 -0.004 0.000 0.321 40 F C 0.307 175.798 175.800 -0.515 0.000 1.065 40 F CA -0.844 56.900 58.000 -0.427 0.000 0.934 40 F CB 1.426 40.193 39.000 -0.388 0.000 1.215 40 F HN 0.362 nan 8.300 nan 0.000 0.471 41 F N 0.711 120.692 119.950 0.050 0.000 2.459 41 F HA 0.215 4.740 4.527 -0.003 0.000 0.346 41 F C 1.291 177.242 175.800 0.253 0.000 1.128 41 F CA 0.098 58.056 58.000 -0.069 0.000 1.268 41 F CB 0.262 39.133 39.000 -0.215 0.000 1.161 41 F HN 0.576 nan 8.300 nan 0.000 0.583 42 H N 0.324 119.549 119.070 0.258 0.000 2.893 42 H HA 0.208 4.762 4.556 -0.004 0.000 0.270 42 H C -1.041 174.226 175.328 -0.102 0.000 1.095 42 H CA -0.123 56.071 56.048 0.242 0.000 1.186 42 H CB 0.531 30.367 29.762 0.125 0.000 1.562 42 H HN 0.453 nan 8.280 nan 0.000 0.536 43 Y N 0.608 120.797 120.300 -0.186 0.000 2.327 43 Y HA 0.294 4.841 4.550 -0.004 0.000 0.325 43 Y C -1.163 174.372 175.900 -0.608 0.000 0.999 43 Y CA -0.970 56.846 58.100 -0.473 0.000 1.195 43 Y CB 0.782 38.652 38.460 -0.985 0.000 1.132 43 Y HN -0.038 nan 8.280 nan 0.000 0.455 44 F N 2.260 122.330 119.950 0.201 0.000 2.507 44 F HA 0.620 5.145 4.527 -0.004 0.000 0.325 44 F C 0.347 176.443 175.800 0.494 0.000 1.116 44 F CA -1.201 57.004 58.000 0.342 0.000 0.930 44 F CB 1.538 40.774 39.000 0.392 0.000 1.146 44 F HN 0.272 nan 8.300 nan 0.000 0.447 45 R N 1.013 121.859 120.500 0.577 0.000 2.652 45 R HA 0.101 4.438 4.340 -0.004 0.000 0.271 45 R C 0.417 176.904 176.300 0.313 0.000 1.129 45 R CA -0.662 55.653 56.100 0.358 0.000 1.200 45 R CB 0.463 30.873 30.300 0.184 0.000 1.146 45 R HN 0.610 nan 8.270 nan 0.000 0.581 46 D N 1.272 121.786 120.400 0.190 0.000 2.158 46 D HA -0.169 4.468 4.640 -0.004 0.000 0.197 46 D C 1.063 177.385 176.300 0.036 0.000 0.995 46 D CA 1.656 55.762 54.000 0.178 0.000 0.846 46 D CB -0.226 40.708 40.800 0.223 0.000 0.941 46 D HN 0.568 nan 8.370 nan 0.000 0.456 47 D N -1.532 118.722 120.400 -0.244 0.000 2.340 47 D HA 0.147 4.785 4.640 -0.004 0.000 0.220 47 D C 1.475 177.537 176.300 -0.398 0.000 1.039 47 D CA 0.758 54.224 54.000 -0.889 0.000 0.866 47 D CB 0.042 40.380 40.800 -0.769 0.000 0.913 47 D HN 0.231 nan 8.370 nan 0.000 0.523 48 G N 0.100 108.874 108.800 -0.045 0.000 2.194 48 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.236 48 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.236 48 G C 0.414 175.309 174.900 -0.008 0.000 0.987 48 G CA 0.253 45.227 45.100 -0.211 0.000 0.635 48 G HN 0.804 nan 8.290 nan 0.000 0.520 49 S N -0.048 115.654 115.700 0.003 0.000 2.585 49 S HA 0.647 5.115 4.470 -0.004 0.000 0.273 49 S C 0.243 174.848 174.600 0.008 0.000 1.339 49 S CA -0.397 57.793 58.200 -0.016 0.000 1.028 49 S CB 1.636 64.820 63.200 -0.026 0.000 0.906 49 S HN 0.563 nan 8.310 nan 0.000 0.528 50 I N 2.927 123.410 120.570 -0.144 0.000 2.325 50 I HA 0.196 4.364 4.170 -0.004 0.000 0.291 50 I C 0.483 176.530 176.117 -0.118 0.000 1.019 50 I CA -0.554 60.573 61.300 -0.288 0.000 1.302 50 I CB 0.677 38.317 38.000 -0.601 0.000 1.401 50 I HN 0.860 nan 8.210 nan 0.000 0.485 51 Y N 3.861 124.101 120.300 -0.100 0.000 2.444 51 Y HA 0.438 4.987 4.550 -0.002 0.000 0.249 51 Y C 0.268 176.106 175.900 -0.103 0.000 1.134 51 Y CA -0.526 57.533 58.100 -0.069 0.000 1.261 51 Y CB 0.262 38.716 38.460 -0.011 0.000 1.143 51 Y HN 0.497 nan 8.280 nan 0.000 0.523 52 N N 0.874 119.399 118.700 -0.291 0.000 2.599 52 N HA 0.338 5.076 4.740 -0.004 0.000 0.283 52 N C -0.437 174.989 175.510 -0.140 0.000 1.160 52 N CA 0.492 53.376 53.050 -0.277 0.000 0.869 52 N CB 1.886 39.979 38.487 -0.656 0.000 1.448 52 N HN 0.258 nan 8.380 nan 0.000 0.535 53 A N 2.091 124.871 122.820 -0.067 0.000 2.147 53 A HA 0.056 4.373 4.320 -0.004 0.000 0.211 53 A C 1.608 179.286 177.584 0.156 0.000 1.160 53 A CA 1.184 53.268 52.037 0.078 0.000 0.781 53 A CB 0.050 19.035 19.000 -0.025 0.000 0.842 53 A HN 0.587 nan 8.150 nan 0.000 0.475 54 T N -1.712 112.885 114.554 0.072 0.000 3.031 54 T HA 0.045 4.393 4.350 -0.004 0.000 0.254 54 T C 0.655 175.405 174.700 0.084 0.000 1.060 54 T CA 0.025 62.164 62.100 0.066 0.000 1.135 54 T CB -0.347 68.547 68.868 0.045 0.000 0.896 54 T HN 0.536 nan 8.240 nan 0.000 0.472 55 H N 2.287 121.376 119.070 0.030 0.000 2.646 55 H HA 0.374 4.928 4.556 -0.003 0.000 0.325 55 H C -0.402 175.070 175.328 0.240 0.000 1.075 55 H CA -0.189 55.924 56.048 0.108 0.000 1.421 55 H CB 0.424 30.227 29.762 0.068 0.000 1.461 55 H HN 0.120 nan 8.280 nan 0.000 0.525 56 R N 3.093 123.488 120.500 -0.176 0.000 2.750 56 R HA 0.246 4.584 4.340 -0.004 0.000 0.281 56 R C -0.774 175.626 176.300 0.167 0.000 0.972 56 R CA -0.809 55.352 56.100 0.101 0.000 0.912 56 R CB 1.759 32.075 30.300 0.027 0.000 1.187 56 R HN 0.702 nan 8.270 nan 0.000 0.464 57 H N 2.376 121.686 119.070 0.400 0.000 2.538 57 H HA 0.176 4.730 4.556 -0.004 0.000 0.353 57 H C 0.596 175.901 175.328 -0.038 0.000 1.109 57 H CA -0.571 55.495 56.048 0.030 0.000 1.192 57 H CB 2.022 31.706 29.762 -0.129 0.000 1.555 57 H HN 0.405 nan 8.280 nan 0.000 0.518 58 L N 5.052 126.158 121.223 -0.195 0.000 2.079 58 L HA -0.163 4.175 4.340 -0.004 0.000 0.210 58 L C 1.760 178.486 176.870 -0.240 0.000 1.081 58 L CA 1.582 56.214 54.840 -0.348 0.000 0.752 58 L CB -0.486 41.385 42.059 -0.313 0.000 0.896 58 L HN 0.508 nan 8.230 nan 0.000 0.433 59 V N -1.306 118.523 119.914 -0.141 0.000 2.343 59 V HA -0.253 3.865 4.120 -0.004 0.000 0.247 59 V C 2.557 178.354 176.094 -0.496 0.000 1.051 59 V CA 1.835 63.889 62.300 -0.410 0.000 1.036 59 V CB -0.616 30.913 31.823 -0.490 0.000 0.654 59 V HN 0.486 nan 8.190 nan 0.000 0.451 60 S N -0.153 115.267 115.700 -0.467 0.000 2.355 60 S HA -0.169 4.298 4.470 -0.004 0.000 0.222 60 S C 2.265 176.687 174.600 -0.297 0.000 1.031 60 S CA 1.618 59.456 58.200 -0.603 0.000 0.993 60 S CB -0.272 62.339 63.200 -0.982 0.000 0.859 60 S HN 0.601 nan 8.310 nan 0.000 0.453 61 S N 1.303 116.952 115.700 -0.084 0.000 2.374 61 S HA -0.155 4.312 4.470 -0.004 0.000 0.227 61 S C 2.360 177.080 174.600 0.200 0.000 1.037 61 S CA 1.864 60.272 58.200 0.346 0.000 1.024 61 S CB -0.751 62.718 63.200 0.450 0.000 0.861 61 S HN 0.876 nan 8.310 nan 0.000 0.456 62 T N 0.470 115.003 114.554 -0.035 0.000 2.851 62 T HA 0.061 4.408 4.350 -0.004 0.000 0.262 62 T C 1.775 176.442 174.700 -0.056 0.000 1.043 62 T CA 0.571 62.638 62.100 -0.055 0.000 1.140 62 T CB -0.275 68.512 68.868 -0.135 0.000 0.872 62 T HN 0.249 nan 8.240 nan 0.000 0.446 63 R N -0.165 120.183 120.500 -0.253 0.000 2.096 63 R HA 0.083 4.421 4.340 -0.004 0.000 0.235 63 R C 2.143 178.336 176.300 -0.179 0.000 1.127 63 R CA 1.309 57.198 56.100 -0.352 0.000 0.968 63 R CB -0.515 29.380 30.300 -0.675 0.000 0.861 63 R HN 0.347 nan 8.270 nan 0.000 0.440 64 F N 0.096 119.917 119.950 -0.214 0.000 2.216 64 F HA -0.165 4.359 4.527 -0.005 0.000 0.300 64 F C 2.274 178.018 175.800 -0.093 0.000 1.085 64 F CA 0.881 58.674 58.000 -0.345 0.000 1.326 64 F CB -0.390 38.102 39.000 -0.846 0.000 1.027 64 F HN -0.218 nan 8.300 nan 0.000 0.497 65 V N -0.337 119.736 119.914 0.264 0.000 2.343 65 V HA -0.331 3.787 4.120 -0.004 0.000 0.247 65 V C 2.213 178.459 176.094 0.253 0.000 1.051 65 V CA 1.929 64.410 62.300 0.303 0.000 1.036 65 V CB -0.903 31.080 31.823 0.266 0.000 0.654 65 V HN 0.354 nan 8.190 nan 0.000 0.451 66 F N 1.785 121.772 119.950 0.062 0.000 2.069 66 F HA -0.256 4.269 4.527 -0.004 0.000 0.298 66 F C 2.319 178.141 175.800 0.036 0.000 1.113 66 F CA 2.275 60.305 58.000 0.051 0.000 1.214 66 F CB -0.386 38.653 39.000 0.065 0.000 0.978 66 F HN 0.182 nan 8.300 nan 0.000 0.474 67 N N -0.156 118.661 118.700 0.194 0.000 2.037 67 N HA -0.262 4.475 4.740 -0.004 0.000 0.196 67 N C 1.685 177.090 175.510 -0.175 0.000 1.034 67 N CA 2.287 55.316 53.050 -0.035 0.000 0.861 67 N CB -0.988 37.352 38.487 -0.246 0.000 1.039 67 N HN 0.416 nan 8.380 nan 0.000 0.427 68 Y N 0.487 120.749 120.300 -0.062 0.000 2.286 68 Y HA 0.146 4.694 4.550 -0.004 0.000 0.293 68 Y C 2.270 178.170 175.900 -0.000 0.000 1.124 68 Y CA 0.809 58.859 58.100 -0.083 0.000 1.178 68 Y CB -0.543 37.932 38.460 0.024 0.000 1.010 68 Y HN 0.049 nan 8.280 nan 0.000 0.536 69 A N -0.054 122.845 122.820 0.131 0.000 1.877 69 A HA -0.200 4.117 4.320 -0.004 0.000 0.216 69 A C 2.166 179.721 177.584 -0.048 0.000 1.186 69 A CA 1.878 53.958 52.037 0.072 0.000 0.620 69 A CB -0.580 18.430 19.000 0.018 0.000 0.822 69 A HN 0.267 nan 8.150 nan 0.000 0.443 70 M N -0.437 118.952 119.600 -0.352 0.000 2.175 70 M HA -0.055 4.423 4.480 -0.004 0.000 0.264 70 M C 2.485 178.601 176.300 -0.307 0.000 1.063 70 M CA 1.459 56.398 55.300 -0.603 0.000 1.119 70 M CB -1.568 30.278 32.600 -1.257 0.000 1.377 70 M HN 0.490 nan 8.290 nan 0.000 0.415 71 A N -0.638 122.162 122.820 -0.034 0.000 1.902 71 A HA -0.219 4.099 4.320 -0.004 0.000 0.217 71 A C 2.152 180.008 177.584 0.453 0.000 1.181 71 A CA 1.419 53.618 52.037 0.270 0.000 0.623 71 A CB -1.161 17.863 19.000 0.040 0.000 0.818 71 A HN 0.503 nan 8.150 nan 0.000 0.443 72 Y N 0.637 121.120 120.300 0.306 0.000 2.181 72 Y HA -0.170 4.377 4.550 -0.004 0.000 0.288 72 Y C 1.905 177.884 175.900 0.131 0.000 1.146 72 Y CA 1.839 60.120 58.100 0.302 0.000 1.164 72 Y CB -0.324 38.283 38.460 0.245 0.000 0.982 72 Y HN 0.212 nan 8.280 nan 0.000 0.515 73 L N -0.074 121.127 121.223 -0.036 0.000 2.131 73 L HA -0.210 4.128 4.340 -0.004 0.000 0.210 73 L C 2.443 179.171 176.870 -0.238 0.000 1.092 73 L CA 1.656 56.385 54.840 -0.186 0.000 0.759 73 L CB -0.499 41.489 42.059 -0.119 0.000 0.903 73 L HN 0.270 nan 8.230 nan 0.000 0.435 74 Q N -0.228 119.425 119.800 -0.244 0.000 2.123 74 Q HA -0.079 4.259 4.340 -0.004 0.000 0.196 74 Q C 1.616 177.288 176.000 -0.546 0.000 0.958 74 Q CA 1.797 57.325 55.803 -0.458 0.000 0.841 74 Q CB 0.081 28.426 28.738 -0.654 0.000 0.915 74 Q HN 0.404 nan 8.270 nan 0.000 0.455 75 F N -1.971 117.988 119.950 0.015 0.000 2.712 75 F HA 0.413 4.937 4.527 -0.004 0.000 0.297 75 F C 1.546 177.300 175.800 -0.076 0.000 1.114 75 F CA 0.418 58.426 58.000 0.013 0.000 1.305 75 F CB 0.470 39.540 39.000 0.117 0.000 1.086 75 F HN 0.175 nan 8.300 nan 0.000 0.599 76 G N 0.730 109.489 108.800 -0.068 0.000 2.168 76 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.263 76 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.263 76 G C 0.264 175.195 174.900 0.050 0.000 0.977 76 G CA 0.455 45.415 45.100 -0.232 0.000 0.659 76 G HN 0.266 nan 8.290 nan 0.000 0.533 77 T N 1.081 115.699 114.554 0.107 0.000 2.817 77 T HA 0.499 4.846 4.350 -0.004 0.000 0.295 77 T C 1.821 176.572 174.700 0.085 0.000 0.958 77 T CA 0.664 62.719 62.100 -0.075 0.000 1.157 77 T CB 1.531 70.008 68.868 -0.652 0.000 0.898 77 T HN 1.072 nan 8.240 nan 0.000 0.536 78 A N 3.532 126.396 122.820 0.073 0.000 1.940 78 A HA -0.144 4.173 4.320 -0.004 0.000 0.219 78 A C 2.182 179.789 177.584 0.039 0.000 1.176 78 A CA 1.357 53.447 52.037 0.088 0.000 0.631 78 A CB -0.473 18.557 19.000 0.049 0.000 0.814 78 A HN 0.904 nan 8.150 nan 0.000 0.446 79 E N -1.306 118.890 120.200 -0.007 0.000 2.160 79 E HA -0.219 4.129 4.350 -0.004 0.000 0.195 79 E C 1.703 178.386 176.600 0.138 0.000 0.991 79 E CA 1.391 57.820 56.400 0.048 0.000 0.810 79 E CB -0.265 29.493 29.700 0.098 0.000 0.742 79 E HN 0.806 nan 8.360 nan 0.000 0.466 80 Y N -0.064 120.276 120.300 0.067 0.000 2.243 80 Y HA -0.100 4.448 4.550 -0.004 0.000 0.293 80 Y C 2.152 178.085 175.900 0.056 0.000 1.124 80 Y CA 0.182 58.377 58.100 0.158 0.000 1.159 80 Y CB -0.829 37.838 38.460 0.345 0.000 1.008 80 Y HN 0.068 nan 8.280 nan 0.000 0.527 81 L N 0.635 121.906 121.223 0.080 0.000 2.046 81 L HA -0.194 4.143 4.340 -0.004 0.000 0.208 81 L C 1.731 178.616 176.870 0.025 0.000 1.077 81 L CA 1.914 56.633 54.840 -0.201 0.000 0.747 81 L CB -0.833 40.859 42.059 -0.611 0.000 0.896 81 L HN 0.040 nan 8.230 nan 0.000 0.432 82 D N -0.149 120.251 120.400 -0.001 0.000 2.149 82 D HA -0.183 4.454 4.640 -0.004 0.000 0.198 82 D C 2.171 178.503 176.300 0.054 0.000 0.990 82 D CA 1.560 55.562 54.000 0.003 0.000 0.839 82 D CB -0.197 40.589 40.800 -0.023 0.000 0.948 82 D HN 0.511 nan 8.370 nan 0.000 0.460 83 A N 0.478 123.277 122.820 -0.035 0.000 1.969 83 A HA -0.085 4.233 4.320 -0.004 0.000 0.218 83 A C 2.520 180.165 177.584 0.103 0.000 1.169 83 A CA 0.824 52.773 52.037 -0.146 0.000 0.635 83 A CB -0.581 17.858 19.000 -0.936 0.000 0.810 83 A HN 0.131 nan 8.150 nan 0.000 0.445 84 V N -0.249 119.750 119.914 0.141 0.000 2.287 84 V HA -0.324 3.793 4.120 -0.004 0.000 0.248 84 V C 2.394 178.612 176.094 0.206 0.000 1.053 84 V CA 2.573 65.002 62.300 0.214 0.000 1.027 84 V CB -1.115 30.793 31.823 0.142 0.000 0.646 84 V HN 0.712 nan 8.190 nan 0.000 0.447 85 H N -1.015 118.128 119.070 0.122 0.000 2.319 85 H HA -0.198 4.355 4.556 -0.004 0.000 0.299 85 H C 2.291 177.700 175.328 0.134 0.000 1.092 85 H CA 2.213 58.340 56.048 0.133 0.000 1.302 85 H CB -0.430 29.384 29.762 0.086 0.000 1.373 85 H HN 0.635 nan 8.280 nan 0.000 0.497 86 H N -0.370 118.771 119.070 0.118 0.000 2.319 86 H HA -0.119 4.435 4.556 -0.004 0.000 0.299 86 H C 2.473 177.768 175.328 -0.054 0.000 1.092 86 H CA 1.879 57.908 56.048 -0.031 0.000 1.302 86 H CB -0.551 29.109 29.762 -0.170 0.000 1.373 86 H HN 0.392 nan 8.280 nan 0.000 0.497 87 G N 0.153 109.030 108.800 0.128 0.000 2.402 87 G HA2 -0.198 3.759 3.960 -0.004 0.000 0.216 87 G HA3 -0.198 3.759 3.960 -0.004 0.000 0.216 87 G C 1.739 176.786 174.900 0.246 0.000 1.162 87 G CA 0.863 46.129 45.100 0.276 0.000 0.777 87 G HN 0.412 nan 8.290 nan 0.000 0.539 88 L N 0.873 122.224 121.223 0.213 0.000 2.093 88 L HA -0.072 4.266 4.340 -0.004 0.000 0.208 88 L C 3.182 180.096 176.870 0.072 0.000 1.085 88 L CA 1.033 55.976 54.840 0.172 0.000 0.755 88 L CB -0.283 41.904 42.059 0.214 0.000 0.904 88 L HN 0.166 nan 8.230 nan 0.000 0.435 89 S N -1.054 114.676 115.700 0.050 0.000 2.370 89 S HA -0.242 4.225 4.470 -0.004 0.000 0.226 89 S C 1.883 176.487 174.600 0.007 0.000 1.033 89 S CA 1.277 59.476 58.200 -0.002 0.000 1.011 89 S CB -0.447 62.742 63.200 -0.018 0.000 0.852 89 S HN 0.361 nan 8.310 nan 0.000 0.457 90 Y N 2.309 122.532 120.300 -0.128 0.000 2.181 90 Y HA -0.169 4.379 4.550 -0.004 0.000 0.288 90 Y C 2.319 178.278 175.900 0.098 0.000 1.146 90 Y CA 0.976 59.028 58.100 -0.079 0.000 1.164 90 Y CB -0.592 37.792 38.460 -0.125 0.000 0.982 90 Y HN 0.021 nan 8.280 nan 0.000 0.515 91 V N 0.440 120.494 119.914 0.235 0.000 2.295 91 V HA -0.319 3.798 4.120 -0.004 0.000 0.246 91 V C 2.337 178.543 176.094 0.187 0.000 1.049 91 V CA 2.390 64.827 62.300 0.228 0.000 1.024 91 V CB -0.497 31.402 31.823 0.127 0.000 0.648 91 V HN 0.342 nan 8.190 nan 0.000 0.447 92 R N -0.420 120.109 120.500 0.048 0.000 2.161 92 R HA -0.041 4.296 4.340 -0.004 0.000 0.213 92 R C 1.682 177.924 176.300 -0.096 0.000 1.055 92 R CA 1.212 57.281 56.100 -0.051 0.000 0.996 92 R CB -0.136 29.994 30.300 -0.284 0.000 0.901 92 R HN 0.514 nan 8.270 nan 0.000 0.456 93 D N -0.718 119.614 120.400 -0.113 0.000 2.355 93 D HA 0.009 4.647 4.640 -0.004 0.000 0.206 93 D C 1.624 177.806 176.300 -0.197 0.000 1.010 93 D CA 0.608 54.527 54.000 -0.135 0.000 0.875 93 D CB 0.620 41.355 40.800 -0.109 0.000 0.966 93 D HN -0.019 nan 8.370 nan 0.000 0.512 94 V N -0.121 119.605 119.914 -0.313 0.000 2.911 94 V HA -0.004 4.113 4.120 -0.004 0.000 0.237 94 V C 2.005 177.847 176.094 -0.419 0.000 1.156 94 V CA 0.359 62.373 62.300 -0.478 0.000 1.180 94 V CB -0.010 31.249 31.823 -0.940 0.000 0.932 94 V HN 0.166 nan 8.190 nan 0.000 0.483 95 H N 0.719 119.618 119.070 -0.285 0.000 2.363 95 H HA 0.070 4.623 4.556 -0.004 0.000 0.301 95 H C 1.507 176.789 175.328 -0.077 0.000 1.074 95 H CA 0.849 56.847 56.048 -0.083 0.000 1.354 95 H CB 0.285 30.113 29.762 0.110 0.000 1.397 95 H HN 0.198 nan 8.280 nan 0.000 0.516 96 R N 2.431 122.910 120.500 -0.036 0.000 2.389 96 R HA -0.012 4.326 4.340 -0.004 0.000 0.295 96 R C -0.169 175.983 176.300 -0.247 0.000 1.075 96 R CA -0.246 55.622 56.100 -0.386 0.000 1.005 96 R CB 0.330 30.363 30.300 -0.444 0.000 0.987 96 R HN 0.073 nan 8.270 nan 0.000 0.452 97 N N 5.707 124.260 118.700 -0.244 0.000 2.437 97 N HA 0.146 4.884 4.740 -0.004 0.000 0.243 97 N C -2.089 173.357 175.510 -0.107 0.000 1.041 97 N CA -2.287 50.680 53.050 -0.139 0.000 0.940 97 N CB 1.595 40.017 38.487 -0.107 0.000 1.133 97 N HN 0.401 nan 8.380 nan 0.000 0.506 98 P HA -0.055 nan 4.420 nan 0.000 0.219 98 P C 0.717 178.016 177.300 -0.001 0.000 1.146 98 P CA 0.935 64.008 63.100 -0.044 0.000 0.808 98 P CB 0.280 31.956 31.700 -0.039 0.000 0.779 99 A N -0.613 122.207 122.820 -0.000 0.000 1.968 99 A HA -0.113 4.205 4.320 -0.004 0.000 0.217 99 A C 2.107 179.741 177.584 0.083 0.000 1.169 99 A CA 2.280 54.335 52.037 0.030 0.000 0.638 99 A CB -1.460 17.545 19.000 0.009 0.000 0.812 99 A HN 0.354 nan 8.150 nan 0.000 0.446 100 T N -6.404 108.210 114.554 0.099 0.000 2.969 100 T HA 0.431 4.779 4.350 -0.004 0.000 0.250 100 T C 1.506 176.424 174.700 0.365 0.000 1.021 100 T CA 1.099 63.349 62.100 0.250 0.000 1.003 100 T CB 0.391 69.339 68.868 0.132 0.000 1.040 100 T HN 1.652 nan 8.240 nan 0.000 0.492 101 G N 1.007 109.917 108.800 0.184 0.000 2.199 101 G HA2 -0.076 3.882 3.960 -0.004 0.000 0.254 101 G HA3 -0.076 3.882 3.960 -0.004 0.000 0.254 101 G C 0.543 175.540 174.900 0.161 0.000 0.982 101 G CA 0.032 45.229 45.100 0.162 0.000 0.632 101 G HN 1.048 nan 8.290 nan 0.000 0.529 102 G N -1.041 107.898 108.800 0.232 0.000 2.580 102 G HA2 0.569 4.526 3.960 -0.004 0.000 0.278 102 G HA3 0.569 4.526 3.960 -0.004 0.000 0.278 102 G C -0.758 174.086 174.900 -0.093 0.000 1.212 102 G CA -0.678 44.558 45.100 0.226 0.000 0.939 102 G HN 0.366 nan 8.290 nan 0.000 0.513 103 Y N -0.507 119.878 120.300 0.141 0.000 2.391 103 Y HA 0.520 5.067 4.550 -0.004 0.000 0.341 103 Y C 0.660 176.654 175.900 0.156 0.000 0.965 103 Y CA -0.705 57.476 58.100 0.135 0.000 1.067 103 Y CB 2.079 40.609 38.460 0.116 0.000 1.199 103 Y HN 0.740 nan 8.280 nan 0.000 0.450 104 A N 3.885 126.880 122.820 0.292 0.000 2.520 104 A HA -0.078 4.239 4.320 -0.004 0.000 0.245 104 A C 0.931 178.753 177.584 0.397 0.000 1.072 104 A CA -0.261 51.930 52.037 0.257 0.000 0.761 104 A CB 0.129 19.196 19.000 0.112 0.000 1.004 104 A HN 1.176 nan 8.150 nan 0.000 0.499 105 W N 2.869 124.214 121.300 0.076 0.000 2.379 105 W HA -0.074 4.583 4.660 -0.004 0.000 0.307 105 W C 0.351 176.763 176.519 -0.177 0.000 1.200 105 W CA 1.731 59.054 57.345 -0.037 0.000 1.297 105 W CB 0.162 29.637 29.460 0.025 0.000 1.140 105 W HN 0.786 nan 8.180 nan 0.000 0.507 106 T N -1.326 113.211 114.554 -0.029 0.000 2.906 106 T HA 0.639 4.987 4.350 -0.004 0.000 0.295 106 T C -0.991 173.644 174.700 -0.108 0.000 1.061 106 T CA -0.829 61.164 62.100 -0.177 0.000 1.000 106 T CB 2.353 71.155 68.868 -0.110 0.000 1.103 106 T HN -0.042 nan 8.240 nan 0.000 0.486 107 L N 0.891 121.979 121.223 -0.224 0.000 2.354 107 L HA 0.803 5.140 4.340 -0.004 0.000 0.264 107 L C -0.642 176.106 176.870 -0.204 0.000 1.008 107 L CA -1.023 53.708 54.840 -0.182 0.000 0.819 107 L CB 2.421 44.353 42.059 -0.212 0.000 1.339 107 L HN 0.971 nan 8.230 nan 0.000 0.420 108 C N 1.458 120.712 119.300 -0.077 0.000 2.381 108 C HA 0.452 4.909 4.460 -0.004 0.000 0.328 108 C C -0.090 174.896 174.990 -0.007 0.000 1.190 108 C CA -0.418 58.597 59.018 -0.004 0.000 1.369 108 C CB 0.018 27.812 27.740 0.091 0.000 2.029 108 C HN 0.960 nan 8.230 nan 0.000 0.448 109 D N 3.977 124.376 120.400 -0.001 0.000 2.686 109 D HA -0.146 4.492 4.640 -0.004 0.000 0.235 109 D C 0.529 176.815 176.300 -0.023 0.000 1.160 109 D CA 2.066 56.063 54.000 -0.004 0.000 0.645 109 D CB -0.698 40.104 40.800 0.003 0.000 1.039 109 D HN 0.936 nan 8.370 nan 0.000 0.423 110 D N -4.119 116.258 120.400 -0.039 0.000 3.006 110 D HA -0.235 4.403 4.640 -0.004 0.000 0.208 110 D C 0.691 176.929 176.300 -0.103 0.000 1.116 110 D CA 1.707 55.657 54.000 -0.084 0.000 0.998 110 D CB -1.427 39.336 40.800 -0.063 0.000 1.124 110 D HN 0.765 nan 8.370 nan 0.000 0.413 111 R N 0.226 120.683 120.500 -0.072 0.000 2.349 111 R HA 0.678 5.015 4.340 -0.004 0.000 0.299 111 R C 0.361 176.621 176.300 -0.068 0.000 1.027 111 R CA -0.265 55.797 56.100 -0.063 0.000 0.958 111 R CB 0.641 30.921 30.300 -0.034 0.000 1.047 111 R HN 0.095 nan 8.270 nan 0.000 0.468 112 V N 2.618 122.492 119.914 -0.067 0.000 2.485 112 V HA -0.007 4.110 4.120 -0.004 0.000 0.287 112 V C 1.490 177.577 176.094 -0.013 0.000 1.022 112 V CA 0.783 63.053 62.300 -0.051 0.000 1.067 112 V CB 0.974 32.769 31.823 -0.047 0.000 0.967 112 V HN 1.103 nan 8.190 nan 0.000 0.479 113 E N 3.252 123.458 120.200 0.010 0.000 2.132 113 E HA -0.005 4.343 4.350 -0.004 0.000 0.193 113 E C 0.226 176.876 176.600 0.084 0.000 0.951 113 E CA 0.210 56.644 56.400 0.057 0.000 0.843 113 E CB 0.504 30.266 29.700 0.104 0.000 0.807 113 E HN 0.741 nan 8.360 nan 0.000 0.467 114 D N 0.783 121.250 120.400 0.112 0.000 2.620 114 D HA 0.047 4.685 4.640 -0.004 0.000 0.252 114 D C -0.949 175.433 176.300 0.137 0.000 1.207 114 D CA -0.519 53.572 54.000 0.151 0.000 0.884 114 D CB 1.553 42.523 40.800 0.283 0.000 1.262 114 D HN 0.109 nan 8.370 nan 0.000 0.552 115 D N 1.524 121.951 120.400 0.045 0.000 2.368 115 D HA 0.028 4.666 4.640 -0.004 0.000 0.218 115 D C -0.068 176.184 176.300 -0.081 0.000 1.112 115 D CA -0.183 53.813 54.000 -0.007 0.000 0.834 115 D CB -0.307 40.450 40.800 -0.071 0.000 0.953 115 D HN 0.115 nan 8.370 nan 0.000 0.505 116 T N 1.599 116.103 114.554 -0.084 0.000 2.908 116 T HA 0.008 4.355 4.350 -0.004 0.000 0.301 116 T C 0.341 174.869 174.700 -0.287 0.000 1.019 116 T CA -0.073 61.864 62.100 -0.271 0.000 1.152 116 T CB 0.241 68.881 68.868 -0.380 0.000 0.966 116 T HN 0.096 nan 8.240 nan 0.000 0.540 117 N N 3.569 122.058 118.700 -0.351 0.000 2.521 117 N HA 0.080 4.818 4.740 -0.004 0.000 0.236 117 N C -0.446 175.022 175.510 -0.070 0.000 1.067 117 N CA -0.139 52.845 53.050 -0.110 0.000 0.939 117 N CB 0.290 38.726 38.487 -0.085 0.000 1.201 117 N HN 0.542 nan 8.380 nan 0.000 0.511 118 H N 0.736 119.782 119.070 -0.039 0.000 2.517 118 H HA 0.064 4.618 4.556 -0.004 0.000 0.317 118 H C 0.994 176.323 175.328 0.001 0.000 1.080 118 H CA -0.459 55.508 56.048 -0.136 0.000 1.301 118 H CB 1.721 31.035 29.762 -0.747 0.000 1.425 118 H HN 0.524 nan 8.280 nan 0.000 0.471 119 C N 4.036 123.457 119.300 0.201 0.000 2.413 119 C HA -0.216 4.242 4.460 -0.004 0.000 0.277 119 C C 2.501 177.492 174.990 0.002 0.000 1.265 119 C CA 0.836 59.791 59.018 -0.105 0.000 1.752 119 C CB -1.332 26.487 27.740 0.131 0.000 1.998 119 C HN 0.893 nan 8.230 nan 0.000 0.489 120 Y N 1.379 121.703 120.300 0.041 0.000 2.151 120 Y HA -0.074 4.474 4.550 -0.004 0.000 0.284 120 Y C 2.351 178.341 175.900 0.150 0.000 1.166 120 Y CA 2.093 60.244 58.100 0.086 0.000 1.163 120 Y CB -0.689 37.795 38.460 0.039 0.000 0.974 120 Y HN 0.335 nan 8.280 nan 0.000 0.511 121 G N 0.214 109.280 108.800 0.444 0.000 2.446 121 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.217 121 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.217 121 G C 1.598 176.509 174.900 0.019 0.000 1.168 121 G CA 1.350 46.678 45.100 0.380 0.000 0.771 121 G HN 0.449 nan 8.290 nan 0.000 0.551 122 L N 0.749 121.911 121.223 -0.101 0.000 2.131 122 L HA -0.038 4.299 4.340 -0.004 0.000 0.210 122 L C 3.395 180.069 176.870 -0.327 0.000 1.092 122 L CA 0.799 55.481 54.840 -0.263 0.000 0.759 122 L CB -0.402 41.456 42.059 -0.335 0.000 0.903 122 L HN 0.313 nan 8.230 nan 0.000 0.435 123 A N 0.188 122.803 122.820 -0.342 0.000 1.883 123 A HA -0.220 4.098 4.320 -0.004 0.000 0.217 123 A C 2.028 179.247 177.584 -0.608 0.000 1.186 123 A CA 1.639 53.390 52.037 -0.476 0.000 0.624 123 A CB -0.827 17.852 19.000 -0.534 0.000 0.822 123 A HN 0.300 nan 8.150 nan 0.000 0.444 124 F N -0.280 119.428 119.950 -0.403 0.000 2.186 124 F HA -0.122 4.403 4.527 -0.003 0.000 0.299 124 F C 2.439 177.982 175.800 -0.428 0.000 1.090 124 F CA 1.364 59.106 58.000 -0.430 0.000 1.307 124 F CB -0.517 38.210 39.000 -0.455 0.000 1.019 124 F HN 0.023 nan 8.300 nan 0.000 0.489 125 V N -0.317 119.369 119.914 -0.381 0.000 2.295 125 V HA -0.347 3.770 4.120 -0.004 0.000 0.246 125 V C 2.381 178.090 176.094 -0.642 0.000 1.049 125 V CA 1.995 63.896 62.300 -0.666 0.000 1.024 125 V CB -0.588 30.688 31.823 -0.913 0.000 0.648 125 V HN 0.325 nan 8.190 nan 0.000 0.447 126 M N -0.193 119.167 119.600 -0.400 0.000 2.108 126 M HA -0.165 4.313 4.480 -0.004 0.000 0.261 126 M C 1.860 178.049 176.300 -0.186 0.000 1.066 126 M CA 1.919 57.087 55.300 -0.220 0.000 1.107 126 M CB -0.675 31.805 32.600 -0.201 0.000 1.356 126 M HN 0.289 nan 8.290 nan 0.000 0.406 127 L N 0.249 121.315 121.223 -0.262 0.000 2.017 127 L HA -0.014 4.324 4.340 -0.004 0.000 0.208 127 L C 2.329 179.177 176.870 -0.038 0.000 1.073 127 L CA 2.231 56.969 54.840 -0.169 0.000 0.745 127 L CB -1.268 40.609 42.059 -0.303 0.000 0.894 127 L HN 0.347 nan 8.230 nan 0.000 0.432 128 A N -1.332 121.432 122.820 -0.093 0.000 1.902 128 A HA -0.234 4.083 4.320 -0.004 0.000 0.217 128 A C 2.126 179.800 177.584 0.149 0.000 1.181 128 A CA 1.861 53.903 52.037 0.009 0.000 0.623 128 A CB -1.048 17.900 19.000 -0.087 0.000 0.818 128 A HN 0.542 nan 8.150 nan 0.000 0.443 129 Y N 0.762 121.114 120.300 0.086 0.000 2.242 129 Y HA -0.096 4.452 4.550 -0.004 0.000 0.291 129 Y C 2.990 178.936 175.900 0.077 0.000 1.137 129 Y CA 0.650 58.853 58.100 0.172 0.000 1.181 129 Y CB -1.025 37.567 38.460 0.220 0.000 0.989 129 Y HN 0.278 nan 8.280 nan 0.000 0.527 130 S N -0.954 114.840 115.700 0.156 0.000 2.368 130 S HA -0.189 4.278 4.470 -0.004 0.000 0.225 130 S C 2.313 176.945 174.600 0.053 0.000 1.030 130 S CA 1.339 59.567 58.200 0.046 0.000 0.999 130 S CB -0.791 62.397 63.200 -0.020 0.000 0.844 130 S HN 0.514 nan 8.310 nan 0.000 0.459 131 C N 1.556 120.908 119.300 0.086 0.000 2.413 131 C HA -0.040 4.417 4.460 -0.004 0.000 0.276 131 C C 2.959 177.994 174.990 0.074 0.000 1.248 131 C CA 0.597 59.657 59.018 0.071 0.000 1.742 131 C CB -1.784 26.012 27.740 0.094 0.000 2.017 131 C HN 0.732 nan 8.230 nan 0.000 0.481 132 G N 0.215 109.090 108.800 0.124 0.000 2.440 132 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.218 132 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.218 132 G C 1.504 176.403 174.900 -0.002 0.000 1.154 132 G CA 1.081 46.235 45.100 0.090 0.000 0.767 132 G HN 0.461 nan 8.290 nan 0.000 0.552 133 L N 0.591 121.806 121.223 -0.013 0.000 2.056 133 L HA 0.114 4.452 4.340 -0.004 0.000 0.207 133 L C 2.685 179.535 176.870 -0.033 0.000 1.078 133 L CA 1.827 56.629 54.840 -0.063 0.000 0.749 133 L CB -0.503 41.513 42.059 -0.072 0.000 0.901 133 L HN 0.140 nan 8.230 nan 0.000 0.433 134 K N -0.852 119.542 120.400 -0.010 0.000 2.152 134 K HA -0.126 4.192 4.320 -0.004 0.000 0.206 134 K C 1.686 178.311 176.600 0.040 0.000 1.048 134 K CA 1.671 57.957 56.287 -0.001 0.000 0.933 134 K CB -0.313 32.184 32.500 -0.005 0.000 0.721 134 K HN 0.486 nan 8.250 nan 0.000 0.447 135 V N -3.102 116.847 119.914 0.059 0.000 3.633 135 V HA 0.336 4.453 4.120 -0.004 0.000 0.283 135 V C 0.809 176.950 176.094 0.078 0.000 1.305 135 V CA 0.561 62.934 62.300 0.121 0.000 1.153 135 V CB -0.105 31.770 31.823 0.088 0.000 0.950 135 V HN 0.397 nan 8.190 nan 0.000 0.432 136 G N 0.807 109.623 108.800 0.027 0.000 2.148 136 G HA2 -0.186 3.771 3.960 -0.004 0.000 0.203 136 G HA3 -0.186 3.771 3.960 -0.004 0.000 0.203 136 G C -0.111 174.771 174.900 -0.028 0.000 0.993 136 G CA -0.002 45.103 45.100 0.009 0.000 0.661 136 G HN 0.586 nan 8.290 nan 0.000 0.518 137 I N 1.356 121.881 120.570 -0.076 0.000 2.311 137 I HA 0.157 4.325 4.170 -0.004 0.000 0.297 137 I C 1.683 177.655 176.117 -0.242 0.000 1.131 137 I CA -0.132 61.077 61.300 -0.153 0.000 1.289 137 I CB 0.796 38.660 38.000 -0.227 0.000 1.446 137 I HN 0.056 nan 8.210 nan 0.000 0.524 138 K N 3.589 123.871 120.400 -0.198 0.000 2.211 138 K HA -0.173 4.145 4.320 -0.004 0.000 0.203 138 K C 1.626 178.024 176.600 -0.338 0.000 1.050 138 K CA 1.178 57.339 56.287 -0.210 0.000 0.945 138 K CB 0.071 32.489 32.500 -0.135 0.000 0.732 138 K HN 0.528 nan 8.250 nan 0.000 0.451 139 Q N 0.192 119.709 119.800 -0.471 0.000 2.226 139 Q HA -0.088 4.249 4.340 -0.004 0.000 0.204 139 Q C 1.868 177.092 176.000 -1.293 0.000 0.975 139 Q CA 1.414 56.779 55.803 -0.730 0.000 0.866 139 Q CB -0.200 28.115 28.738 -0.706 0.000 0.915 139 Q HN 0.323 nan 8.270 nan 0.000 0.440 140 A N 0.599 122.666 122.820 -1.255 0.000 2.070 140 A HA -0.228 4.090 4.320 -0.004 0.000 0.220 140 A C 1.992 179.316 177.584 -0.433 0.000 1.159 140 A CA 1.445 52.895 52.037 -0.979 0.000 0.656 140 A CB -0.465 18.294 19.000 -0.401 0.000 0.800 140 A HN 0.287 nan 8.150 nan 0.000 0.453 141 R N -0.432 119.865 120.500 -0.339 0.000 2.096 141 R HA -0.175 4.162 4.340 -0.004 0.000 0.235 141 R C 1.748 177.979 176.300 -0.115 0.000 1.127 141 R CA 1.797 57.802 56.100 -0.159 0.000 0.968 141 R CB -0.142 30.078 30.300 -0.133 0.000 0.861 141 R HN 0.454 nan 8.270 nan 0.000 0.440 142 E N -0.504 119.571 120.200 -0.208 0.000 2.107 142 E HA -0.158 4.190 4.350 -0.004 0.000 0.191 142 E C 1.610 178.242 176.600 0.053 0.000 0.982 142 E CA 1.099 57.450 56.400 -0.081 0.000 0.809 142 E CB -0.299 29.343 29.700 -0.098 0.000 0.756 142 E HN 0.413 nan 8.360 nan 0.000 0.459 143 W N 0.339 121.546 121.300 -0.155 0.000 2.363 143 W HA -0.047 4.611 4.660 -0.004 0.000 0.296 143 W C 2.024 178.498 176.519 -0.075 0.000 1.212 143 W CA 0.660 57.826 57.345 -0.298 0.000 1.260 143 W CB -1.102 27.795 29.460 -0.938 0.000 1.131 143 W HN 0.183 nan 8.180 nan 0.000 0.530 144 M N -0.089 119.637 119.600 0.210 0.000 2.086 144 M HA -0.203 4.275 4.480 -0.004 0.000 0.261 144 M C 1.803 178.279 176.300 0.293 0.000 1.067 144 M CA 2.256 57.703 55.300 0.246 0.000 1.116 144 M CB -0.855 31.807 32.600 0.102 0.000 1.348 144 M HN -0.161 nan 8.290 nan 0.000 0.407 145 D N 0.398 120.941 120.400 0.239 0.000 2.144 145 D HA -0.215 4.422 4.640 -0.004 0.000 0.199 145 D C 1.919 178.397 176.300 0.296 0.000 0.984 145 D CA 1.378 55.530 54.000 0.252 0.000 0.834 145 D CB -0.041 40.835 40.800 0.127 0.000 0.955 145 D HN 0.432 nan 8.370 nan 0.000 0.465 146 E N -0.886 119.470 120.200 0.260 0.000 2.110 146 E HA -0.170 4.178 4.350 -0.004 0.000 0.193 146 E C 1.565 178.341 176.600 0.294 0.000 0.988 146 E CA 1.534 58.087 56.400 0.254 0.000 0.804 146 E CB -0.034 29.812 29.700 0.244 0.000 0.745 146 E HN 0.269 nan 8.360 nan 0.000 0.458 147 T N 0.977 115.739 114.554 0.347 0.000 2.812 147 T HA -0.154 4.194 4.350 -0.004 0.000 0.264 147 T C 1.262 176.123 174.700 0.269 0.000 1.042 147 T CA 1.004 63.296 62.100 0.319 0.000 1.140 147 T CB -0.499 68.565 68.868 0.328 0.000 0.870 147 T HN 0.427 nan 8.240 nan 0.000 0.445 148 W N 1.415 122.805 121.300 0.150 0.000 2.335 148 W HA -0.247 4.410 4.660 -0.004 0.000 0.311 148 W C 2.065 178.655 176.519 0.118 0.000 1.213 148 W CA 0.938 58.368 57.345 0.143 0.000 1.274 148 W CB -0.962 28.628 29.460 0.217 0.000 1.148 148 W HN 0.244 nan 8.180 nan 0.000 0.498 149 C N 0.511 119.999 119.300 0.313 0.000 2.429 149 C HA -0.237 4.220 4.460 -0.004 0.000 0.277 149 C C 2.805 177.822 174.990 0.045 0.000 1.262 149 C CA 1.158 60.276 59.018 0.167 0.000 1.733 149 C CB -1.634 26.221 27.740 0.191 0.000 2.010 149 C HN 0.455 nan 8.230 nan 0.000 0.483 150 L N 0.447 121.733 121.223 0.105 0.000 2.017 150 L HA -0.110 4.228 4.340 -0.004 0.000 0.208 150 L C 2.351 179.316 176.870 0.158 0.000 1.073 150 L CA 1.799 56.709 54.840 0.116 0.000 0.745 150 L CB -0.543 41.655 42.059 0.232 0.000 0.894 150 L HN 0.297 nan 8.230 nan 0.000 0.432 151 L N -0.778 120.519 121.223 0.125 0.000 2.042 151 L HA -0.193 4.144 4.340 -0.004 0.000 0.210 151 L C 2.649 179.632 176.870 0.188 0.000 1.076 151 L CA 1.138 56.084 54.840 0.178 0.000 0.749 151 L CB -0.712 41.288 42.059 -0.098 0.000 0.893 151 L HN 0.286 nan 8.230 nan 0.000 0.432 152 E N -0.172 119.968 120.200 -0.100 0.000 2.106 152 E HA -0.215 4.133 4.350 -0.004 0.000 0.192 152 E C 2.197 178.785 176.600 -0.019 0.000 0.984 152 E CA 0.915 57.253 56.400 -0.103 0.000 0.806 152 E CB -0.171 29.382 29.700 -0.244 0.000 0.750 152 E HN 0.378 nan 8.360 nan 0.000 0.458 153 R N -0.356 120.067 120.500 -0.128 0.000 2.075 153 R HA -0.122 4.216 4.340 -0.004 0.000 0.232 153 R C 1.912 177.968 176.300 -0.406 0.000 1.126 153 R CA 1.380 57.277 56.100 -0.338 0.000 0.963 153 R CB 0.125 30.072 30.300 -0.589 0.000 0.858 153 R HN 0.247 nan 8.270 nan 0.000 0.435 154 H N -2.469 116.570 119.070 -0.052 0.000 2.657 154 H HA 0.098 4.652 4.556 -0.004 0.000 0.262 154 H C 1.348 176.575 175.328 -0.168 0.000 0.965 154 H CA 0.647 56.612 56.048 -0.138 0.000 1.184 154 H CB 0.157 29.677 29.762 -0.403 0.000 1.443 154 H HN 0.152 nan 8.280 nan 0.000 0.462 155 F N -0.393 119.707 119.950 0.250 0.000 2.505 155 F HA 0.067 4.592 4.527 -0.004 0.000 0.289 155 F C 1.264 177.216 175.800 0.253 0.000 1.101 155 F CA -0.181 57.969 58.000 0.250 0.000 1.446 155 F CB 0.558 39.832 39.000 0.456 0.000 1.123 155 F HN 0.106 nan 8.300 nan 0.000 0.564 156 W N 3.142 124.562 121.300 0.200 0.000 2.251 156 W HA 0.093 4.750 4.660 -0.004 0.000 0.327 156 W C -0.701 175.729 176.519 -0.148 0.000 1.361 156 W CA -0.042 57.214 57.345 -0.148 0.000 1.234 156 W CB 0.552 29.871 29.460 -0.235 0.000 1.212 156 W HN -0.130 nan 8.180 nan 0.000 0.557 157 D N 4.857 124.745 120.400 -0.853 0.000 2.462 157 D HA 0.324 4.961 4.640 -0.004 0.000 0.249 157 D C 0.996 176.633 176.300 -1.105 0.000 1.117 157 D CA -0.041 53.544 54.000 -0.691 0.000 0.900 157 D CB 1.225 41.862 40.800 -0.271 0.000 1.039 157 D HN 0.436 nan 8.370 nan 0.000 0.516 158 A N 3.365 125.581 122.820 -1.007 0.000 1.978 158 A HA -0.208 4.110 4.320 -0.004 0.000 0.220 158 A C 1.861 179.166 177.584 -0.466 0.000 1.170 158 A CA 1.751 53.368 52.037 -0.700 0.000 0.636 158 A CB -0.382 18.505 19.000 -0.187 0.000 0.810 158 A HN 0.666 nan 8.150 nan 0.000 0.448 159 E N -1.682 118.268 120.200 -0.416 0.000 2.153 159 E HA -0.217 4.130 4.350 -0.004 0.000 0.194 159 E C 1.339 177.573 176.600 -0.610 0.000 0.988 159 E CA 1.475 57.601 56.400 -0.457 0.000 0.811 159 E CB -0.243 29.174 29.700 -0.471 0.000 0.746 159 E HN 0.753 nan 8.360 nan 0.000 0.466 160 Y N -0.907 119.152 120.300 -0.401 0.000 2.481 160 Y HA 0.308 4.856 4.550 -0.004 0.000 0.258 160 Y C 1.541 177.093 175.900 -0.579 0.000 1.103 160 Y CA 0.441 58.265 58.100 -0.461 0.000 1.287 160 Y CB 1.030 39.207 38.460 -0.472 0.000 1.108 160 Y HN 0.199 nan 8.280 nan 0.000 0.529 161 G N 1.045 109.506 108.800 -0.565 0.000 2.198 161 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.260 161 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.260 161 G C -0.363 174.233 174.900 -0.507 0.000 1.025 161 G CA 0.486 45.281 45.100 -0.508 0.000 0.769 161 G HN 0.284 nan 8.290 nan 0.000 0.507 162 L N -1.899 118.844 121.223 -0.800 0.000 2.415 162 L HA 0.619 4.956 4.340 -0.004 0.000 0.256 162 L C -0.237 176.449 176.870 -0.306 0.000 1.010 162 L CA -1.632 52.941 54.840 -0.446 0.000 0.826 162 L CB 1.448 43.057 42.059 -0.751 0.000 1.405 162 L HN 0.028 nan 8.230 nan 0.000 0.410 163 Y N 0.893 121.341 120.300 0.247 0.000 2.299 163 Y HA 0.291 4.838 4.550 -0.004 0.000 0.326 163 Y C 0.449 176.561 175.900 0.353 0.000 1.164 163 Y CA -0.338 57.966 58.100 0.339 0.000 1.234 163 Y CB 0.797 39.477 38.460 0.367 0.000 1.219 163 Y HN 0.306 nan 8.280 nan 0.000 0.497 164 K N 1.243 121.886 120.400 0.406 0.000 2.230 164 K HA -0.016 4.301 4.320 -0.004 0.000 0.253 164 K C -0.078 176.853 176.600 0.551 0.000 1.008 164 K CA -0.003 56.450 56.287 0.277 0.000 0.910 164 K CB 0.622 33.015 32.500 -0.179 0.000 0.994 164 K HN 0.719 nan 8.250 nan 0.000 0.495 165 D N 0.059 120.749 120.400 0.483 0.000 2.369 165 D HA -0.028 4.610 4.640 -0.004 0.000 0.231 165 D C -0.449 176.194 176.300 0.573 0.000 0.967 165 D CA 0.827 55.150 54.000 0.538 0.000 0.905 165 D CB 0.645 41.750 40.800 0.508 0.000 1.044 165 D HN 0.472 nan 8.370 nan 0.000 0.487 166 E N -0.400 120.083 120.200 0.471 0.000 2.291 166 E HA 0.598 4.946 4.350 -0.004 0.000 0.276 166 E C -1.905 174.550 176.600 -0.242 0.000 0.896 166 E CA -0.787 55.654 56.400 0.068 0.000 0.774 166 E CB 1.687 31.353 29.700 -0.056 0.000 1.227 166 E HN 0.078 nan 8.360 nan 0.000 0.413 167 A N 3.469 125.933 122.820 -0.593 0.000 2.498 167 A HA 0.551 4.869 4.320 -0.004 0.000 0.298 167 A C -0.765 176.462 177.584 -0.595 0.000 1.075 167 A CA -0.797 50.698 52.037 -0.904 0.000 0.714 167 A CB 1.329 19.257 19.000 -1.786 0.000 1.299 167 A HN 0.792 nan 8.150 nan 0.000 0.407 168 D N 0.877 120.980 120.400 -0.494 0.000 2.380 168 D HA 0.375 5.013 4.640 -0.004 0.000 0.254 168 D C 1.206 177.161 176.300 -0.575 0.000 1.288 168 D CA 0.228 53.974 54.000 -0.422 0.000 1.008 168 D CB 0.444 41.073 40.800 -0.286 0.000 1.099 168 D HN 0.559 nan 8.370 nan 0.000 0.537 169 A N -0.921 121.607 122.820 -0.486 0.000 2.121 169 A HA -0.161 4.157 4.320 -0.004 0.000 0.218 169 A C 1.841 178.995 177.584 -0.718 0.000 1.154 169 A CA 1.089 52.768 52.037 -0.596 0.000 0.679 169 A CB -0.638 18.148 19.000 -0.356 0.000 0.795 169 A HN 0.594 nan 8.150 nan 0.000 0.458 170 Q N -2.551 116.941 119.800 -0.514 0.000 2.222 170 Q HA 0.116 4.453 4.340 -0.004 0.000 0.206 170 Q C -0.869 174.986 176.000 -0.241 0.000 0.877 170 Q CA -0.350 55.238 55.803 -0.359 0.000 0.958 170 Q CB -0.080 28.569 28.738 -0.149 0.000 1.075 170 Q HN 0.747 nan 8.270 nan 0.000 0.483 171 W N 0.124 121.245 121.300 -0.299 0.000 3.653 171 W HA -0.214 4.444 4.660 -0.004 0.000 0.339 171 W C -0.508 175.823 176.519 -0.314 0.000 1.296 171 W CA -0.395 56.695 57.345 -0.426 0.000 0.693 171 W CB -2.170 27.044 29.460 -0.411 0.000 2.388 171 W HN 0.139 nan 8.180 nan 0.000 1.300 172 N N 1.210 119.811 118.700 -0.165 0.000 2.408 172 N HA 0.320 5.058 4.740 -0.004 0.000 0.257 172 N C -0.348 175.050 175.510 -0.185 0.000 1.064 172 N CA 0.073 53.081 53.050 -0.071 0.000 0.952 172 N CB 0.316 38.764 38.487 -0.064 0.000 1.093 172 N HN -0.153 nan 8.380 nan 0.000 0.490 173 F N 0.579 120.512 119.950 -0.029 0.000 2.389 173 F HA 0.143 4.667 4.527 -0.004 0.000 0.337 173 F C 1.872 177.656 175.800 -0.027 0.000 1.112 173 F CA -0.512 57.464 58.000 -0.040 0.000 1.192 173 F CB 0.723 39.698 39.000 -0.041 0.000 1.185 173 F HN 0.290 nan 8.300 nan 0.000 0.552 174 T N -0.520 114.118 114.554 0.141 0.000 2.754 174 T HA 0.283 4.630 4.350 -0.004 0.000 0.286 174 T C 1.044 175.817 174.700 0.122 0.000 0.997 174 T CA -0.637 61.528 62.100 0.109 0.000 0.982 174 T CB 0.816 69.737 68.868 0.088 0.000 1.027 174 T HN 0.657 nan 8.240 nan 0.000 0.529 175 R N -0.894 119.649 120.500 0.073 0.000 2.313 175 R HA 0.112 4.450 4.340 -0.004 0.000 0.199 175 R C -0.031 176.238 176.300 -0.052 0.000 0.958 175 R CA -0.177 55.924 56.100 0.002 0.000 1.047 175 R CB -0.267 30.029 30.300 -0.007 0.000 0.955 175 R HN 0.676 nan 8.270 nan 0.000 0.481 176 Y N 2.038 122.278 120.300 -0.101 0.000 2.511 176 Y HA 0.017 4.565 4.550 -0.004 0.000 0.332 176 Y C -0.186 175.556 175.900 -0.263 0.000 1.177 176 Y CA -0.090 57.893 58.100 -0.194 0.000 1.422 176 Y CB 0.460 38.811 38.460 -0.181 0.000 1.271 176 Y HN -0.218 nan 8.280 nan 0.000 0.550 177 R N 4.188 123.966 120.500 -1.203 0.000 2.621 177 R HA 0.624 4.962 4.340 -0.004 0.000 0.292 177 R C -0.761 174.773 176.300 -1.276 0.000 0.969 177 R CA -0.764 54.571 56.100 -1.275 0.000 0.887 177 R CB 1.687 30.782 30.300 -2.008 0.000 1.180 177 R HN 0.958 nan 8.270 nan 0.000 0.450 178 G N 0.892 109.383 108.800 -0.515 0.000 2.662 178 G HA2 0.304 4.262 3.960 -0.004 0.000 0.302 178 G HA3 0.304 4.262 3.960 -0.004 0.000 0.302 178 G C 0.397 175.528 174.900 0.385 0.000 1.389 178 G CA -0.538 44.573 45.100 0.018 0.000 0.998 178 G HN 0.467 nan 8.290 nan 0.000 0.502 179 Q N 1.543 121.596 119.800 0.422 0.000 2.172 179 Q HA -0.070 4.268 4.340 -0.004 0.000 0.200 179 Q C 1.693 177.873 176.000 0.300 0.000 0.964 179 Q CA 1.686 57.732 55.803 0.405 0.000 0.855 179 Q CB -0.140 28.847 28.738 0.414 0.000 0.918 179 Q HN 0.473 nan 8.270 nan 0.000 0.444 180 N N 0.793 119.644 118.700 0.250 0.000 2.084 180 N HA -0.078 4.660 4.740 -0.004 0.000 0.190 180 N C 1.621 177.280 175.510 0.248 0.000 1.030 180 N CA 1.789 54.944 53.050 0.174 0.000 0.849 180 N CB -0.529 38.168 38.487 0.349 0.000 1.012 180 N HN 0.441 nan 8.380 nan 0.000 0.423 181 A N 0.666 123.703 122.820 0.361 0.000 1.933 181 A HA -0.095 4.223 4.320 -0.004 0.000 0.218 181 A C 2.060 179.722 177.584 0.130 0.000 1.175 181 A CA 1.227 53.413 52.037 0.248 0.000 0.628 181 A CB -0.520 18.671 19.000 0.319 0.000 0.814 181 A HN 0.373 nan 8.150 nan 0.000 0.444 182 N N -0.757 118.080 118.700 0.229 0.000 2.188 182 N HA -0.121 4.616 4.740 -0.004 0.000 0.184 182 N C 1.817 177.416 175.510 0.148 0.000 1.018 182 N CA 1.482 54.688 53.050 0.259 0.000 0.858 182 N CB -0.306 38.377 38.487 0.327 0.000 0.989 182 N HN 0.629 nan 8.380 nan 0.000 0.426 183 M N 0.554 120.164 119.600 0.016 0.000 2.086 183 M HA -0.171 4.307 4.480 -0.004 0.000 0.261 183 M C 1.830 177.740 176.300 -0.649 0.000 1.067 183 M CA 1.585 56.559 55.300 -0.543 0.000 1.116 183 M CB -0.160 31.959 32.600 -0.802 0.000 1.348 183 M HN 0.169 nan 8.290 nan 0.000 0.407 184 H N -0.764 118.075 119.070 -0.386 0.000 2.423 184 H HA -0.126 4.428 4.556 -0.004 0.000 0.297 184 H C 1.941 176.982 175.328 -0.479 0.000 1.075 184 H CA 1.707 57.445 56.048 -0.516 0.000 1.342 184 H CB -0.359 28.985 29.762 -0.698 0.000 1.395 184 H HN 0.405 nan 8.280 nan 0.000 0.530 185 M N 0.330 119.793 119.600 -0.229 0.000 2.175 185 M HA -0.109 4.369 4.480 -0.004 0.000 0.264 185 M C 2.705 178.943 176.300 -0.104 0.000 1.063 185 M CA 0.888 56.067 55.300 -0.200 0.000 1.119 185 M CB -0.728 31.768 32.600 -0.172 0.000 1.377 185 M HN 0.277 nan 8.290 nan 0.000 0.415 186 C N 0.234 119.496 119.300 -0.062 0.000 2.432 186 C HA -0.178 4.279 4.460 -0.004 0.000 0.277 186 C C 2.636 177.581 174.990 -0.076 0.000 1.249 186 C CA 1.782 60.799 59.018 -0.001 0.000 1.725 186 C CB -1.192 26.585 27.740 0.062 0.000 2.028 186 C HN 0.726 nan 8.230 nan 0.000 0.477 187 E N 0.383 120.467 120.200 -0.195 0.000 2.058 187 E HA -0.203 4.144 4.350 -0.004 0.000 0.194 187 E C 2.230 178.748 176.600 -0.138 0.000 0.997 187 E CA 1.626 57.926 56.400 -0.167 0.000 0.801 187 E CB -0.310 29.251 29.700 -0.231 0.000 0.746 187 E HN 0.718 nan 8.360 nan 0.000 0.450 188 A N 0.791 123.481 122.820 -0.217 0.000 1.930 188 A HA -0.139 4.178 4.320 -0.004 0.000 0.217 188 A C 2.165 179.667 177.584 -0.136 0.000 1.175 188 A CA 1.408 53.314 52.037 -0.218 0.000 0.627 188 A CB -0.316 18.492 19.000 -0.319 0.000 0.815 188 A HN 0.286 nan 8.150 nan 0.000 0.443 189 M N -0.523 119.034 119.600 -0.072 0.000 2.175 189 M HA 0.006 4.484 4.480 -0.004 0.000 0.264 189 M C 2.104 178.436 176.300 0.054 0.000 1.063 189 M CA 1.092 56.398 55.300 0.010 0.000 1.119 189 M CB -1.285 31.391 32.600 0.127 0.000 1.377 189 M HN 0.391 nan 8.290 nan 0.000 0.415 190 L N -0.167 121.089 121.223 0.054 0.000 2.017 190 L HA -0.170 4.168 4.340 -0.004 0.000 0.208 190 L C 2.753 179.681 176.870 0.097 0.000 1.073 190 L CA 1.290 56.193 54.840 0.106 0.000 0.745 190 L CB -0.940 41.194 42.059 0.125 0.000 0.894 190 L HN 0.258 nan 8.230 nan 0.000 0.432 191 A N -0.021 122.823 122.820 0.039 0.000 1.908 191 A HA -0.208 4.109 4.320 -0.004 0.000 0.218 191 A C 2.519 180.083 177.584 -0.034 0.000 1.181 191 A CA 1.860 53.910 52.037 0.020 0.000 0.627 191 A CB -0.752 18.260 19.000 0.019 0.000 0.818 191 A HN 0.422 nan 8.150 nan 0.000 0.445 192 A N -1.487 121.272 122.820 -0.102 0.000 1.902 192 A HA -0.099 4.218 4.320 -0.004 0.000 0.217 192 A C 2.151 179.700 177.584 -0.057 0.000 1.181 192 A CA 1.687 53.575 52.037 -0.250 0.000 0.623 192 A CB -0.810 17.755 19.000 -0.725 0.000 0.818 192 A HN 0.771 nan 8.150 nan 0.000 0.443 193 Y N 0.913 121.185 120.300 -0.047 0.000 2.145 193 Y HA -0.181 4.366 4.550 -0.004 0.000 0.286 193 Y C 2.166 177.995 175.900 -0.117 0.000 1.145 193 Y CA 2.186 60.278 58.100 -0.013 0.000 1.148 193 Y CB -0.400 38.011 38.460 -0.083 0.000 0.981 193 Y HN 0.477 nan 8.280 nan 0.000 0.507 194 E N -0.123 119.935 120.200 -0.237 0.000 2.110 194 E HA -0.181 4.167 4.350 -0.004 0.000 0.193 194 E C 2.282 178.734 176.600 -0.246 0.000 0.988 194 E CA 1.011 57.220 56.400 -0.319 0.000 0.804 194 E CB -0.268 29.375 29.700 -0.094 0.000 0.745 194 E HN 0.586 nan 8.360 nan 0.000 0.458 195 A N 0.859 123.586 122.820 -0.155 0.000 1.930 195 A HA -0.090 4.228 4.320 -0.004 0.000 0.215 195 A C 2.217 179.730 177.584 -0.118 0.000 1.176 195 A CA 1.542 53.514 52.037 -0.110 0.000 0.632 195 A CB -0.057 18.902 19.000 -0.068 0.000 0.819 195 A HN 0.291 nan 8.150 nan 0.000 0.445 196 S N -3.178 112.454 115.700 -0.113 0.000 2.524 196 S HA 0.405 4.872 4.470 -0.004 0.000 0.222 196 S C 1.499 176.026 174.600 -0.122 0.000 1.040 196 S CA 1.187 59.348 58.200 -0.065 0.000 0.915 196 S CB 0.066 63.310 63.200 0.073 0.000 0.831 196 S HN 1.846 nan 8.310 nan 0.000 0.492 197 G N 1.507 110.149 108.800 -0.263 0.000 2.168 197 G HA2 -0.281 3.676 3.960 -0.004 0.000 0.263 197 G HA3 -0.281 3.676 3.960 -0.004 0.000 0.263 197 G C -0.262 174.582 174.900 -0.093 0.000 0.977 197 G CA 0.419 45.316 45.100 -0.338 0.000 0.659 197 G HN 0.651 nan 8.290 nan 0.000 0.533 198 E N -0.068 120.130 120.200 -0.003 0.000 2.257 198 E HA 0.322 4.669 4.350 -0.004 0.000 0.278 198 E C 1.165 177.767 176.600 0.003 0.000 1.049 198 E CA -0.271 56.072 56.400 -0.094 0.000 0.876 198 E CB 0.862 30.340 29.700 -0.370 0.000 1.035 198 E HN 0.267 nan 8.360 nan 0.000 0.419 199 Q N 3.864 123.636 119.800 -0.046 0.000 2.181 199 Q HA -0.224 4.114 4.340 -0.004 0.000 0.205 199 Q C 2.011 177.909 176.000 -0.171 0.000 0.980 199 Q CA 1.803 57.571 55.803 -0.059 0.000 0.862 199 Q CB 0.008 28.704 28.738 -0.069 0.000 0.905 199 Q HN 0.589 nan 8.270 nan 0.000 0.429 200 R N -1.389 118.903 120.500 -0.346 0.000 2.105 200 R HA -0.197 4.141 4.340 -0.004 0.000 0.239 200 R C 1.494 177.624 176.300 -0.284 0.000 1.135 200 R CA 1.682 57.531 56.100 -0.418 0.000 0.967 200 R CB -0.887 28.962 30.300 -0.753 0.000 0.861 200 R HN 0.257 nan 8.270 nan 0.000 0.442 201 Y N 1.135 121.329 120.300 -0.176 0.000 2.200 201 Y HA -0.111 4.437 4.550 -0.004 0.000 0.290 201 Y C 2.262 178.155 175.900 -0.013 0.000 1.137 201 Y CA 0.591 58.672 58.100 -0.031 0.000 1.163 201 Y CB -0.769 37.697 38.460 0.010 0.000 0.988 201 Y HN 0.060 nan 8.280 nan 0.000 0.518 202 L N 0.383 121.616 121.223 0.018 0.000 2.046 202 L HA -0.143 4.194 4.340 -0.004 0.000 0.208 202 L C 2.054 178.869 176.870 -0.092 0.000 1.077 202 L CA 1.857 56.564 54.840 -0.221 0.000 0.747 202 L CB -0.605 40.973 42.059 -0.801 0.000 0.896 202 L HN 0.108 nan 8.230 nan 0.000 0.432 203 E N -0.487 119.676 120.200 -0.063 0.000 2.107 203 E HA -0.223 4.125 4.350 -0.004 0.000 0.191 203 E C 2.300 178.937 176.600 0.062 0.000 0.982 203 E CA 0.761 57.156 56.400 -0.008 0.000 0.809 203 E CB -0.186 29.501 29.700 -0.021 0.000 0.756 203 E HN 0.341 nan 8.360 nan 0.000 0.459 204 R N 1.450 122.013 120.500 0.105 0.000 2.075 204 R HA -0.011 4.326 4.340 -0.004 0.000 0.232 204 R C 2.093 178.485 176.300 0.155 0.000 1.126 204 R CA 1.570 57.749 56.100 0.132 0.000 0.963 204 R CB -0.778 29.668 30.300 0.242 0.000 0.858 204 R HN 0.108 nan 8.270 nan 0.000 0.435 205 A N 0.623 123.535 122.820 0.153 0.000 1.908 205 A HA -0.158 4.160 4.320 -0.004 0.000 0.218 205 A C 2.072 179.761 177.584 0.174 0.000 1.181 205 A CA 1.652 53.782 52.037 0.155 0.000 0.627 205 A CB -0.768 18.299 19.000 0.111 0.000 0.818 205 A HN 0.375 nan 8.150 nan 0.000 0.445 206 L N -0.178 121.125 121.223 0.134 0.000 2.056 206 L HA -0.092 4.245 4.340 -0.004 0.000 0.207 206 L C 2.412 179.409 176.870 0.211 0.000 1.078 206 L CA 1.794 56.733 54.840 0.165 0.000 0.749 206 L CB -0.483 41.645 42.059 0.114 0.000 0.901 206 L HN 0.158 nan 8.230 nan 0.000 0.433 207 V N -0.214 119.799 119.914 0.166 0.000 2.287 207 V HA -0.341 3.776 4.120 -0.004 0.000 0.248 207 V C 2.562 178.738 176.094 0.138 0.000 1.053 207 V CA 2.208 64.597 62.300 0.148 0.000 1.027 207 V CB -0.635 31.291 31.823 0.171 0.000 0.646 207 V HN 0.439 nan 8.190 nan 0.000 0.447 208 L N 0.011 121.349 121.223 0.192 0.000 2.017 208 L HA -0.185 4.153 4.340 -0.004 0.000 0.208 208 L C 2.780 179.748 176.870 0.164 0.000 1.073 208 L CA 1.710 56.674 54.840 0.206 0.000 0.745 208 L CB -0.927 41.322 42.059 0.317 0.000 0.894 208 L HN 0.368 nan 8.230 nan 0.000 0.432 209 A N 0.136 123.113 122.820 0.261 0.000 1.908 209 A HA -0.317 4.000 4.320 -0.004 0.000 0.218 209 A C 1.963 179.580 177.584 0.054 0.000 1.181 209 A CA 2.292 54.432 52.037 0.171 0.000 0.627 209 A CB -0.737 18.498 19.000 0.391 0.000 0.818 209 A HN 0.508 nan 8.150 nan 0.000 0.445 210 D N -0.981 119.504 120.400 0.141 0.000 2.097 210 D HA -0.169 4.469 4.640 -0.004 0.000 0.195 210 D C 2.146 178.277 176.300 -0.282 0.000 0.989 210 D CA 1.301 55.202 54.000 -0.165 0.000 0.827 210 D CB -0.058 40.672 40.800 -0.117 0.000 0.966 210 D HN 0.186 nan 8.370 nan 0.000 0.456 211 R N 0.159 120.529 120.500 -0.216 0.000 2.081 211 R HA -0.051 4.286 4.340 -0.004 0.000 0.235 211 R C 2.285 178.371 176.300 -0.356 0.000 1.131 211 R CA 0.635 56.560 56.100 -0.292 0.000 0.960 211 R CB -0.806 29.308 30.300 -0.310 0.000 0.856 211 R HN 0.382 nan 8.270 nan 0.000 0.436 212 I N 0.632 120.974 120.570 -0.380 0.000 2.162 212 I HA -0.162 4.005 4.170 -0.004 0.000 0.238 212 I C 2.332 178.160 176.117 -0.482 0.000 1.076 212 I CA 1.992 63.021 61.300 -0.452 0.000 1.353 212 I CB -1.623 36.058 38.000 -0.531 0.000 1.063 212 I HN 0.225 nan 8.210 nan 0.000 0.408 213 T N -1.497 112.703 114.554 -0.591 0.000 3.088 213 T HA 0.047 4.395 4.350 -0.004 0.000 0.259 213 T C 1.858 176.409 174.700 -0.248 0.000 1.122 213 T CA 0.506 62.342 62.100 -0.440 0.000 1.095 213 T CB 0.205 68.847 68.868 -0.377 0.000 0.930 213 T HN 0.267 nan 8.240 nan 0.000 0.508 214 R N 0.104 120.423 120.500 -0.302 0.000 2.049 214 R HA 0.400 4.737 4.340 -0.004 0.000 0.202 214 R C 2.724 178.891 176.300 -0.221 0.000 1.306 214 R CA -0.109 55.819 56.100 -0.288 0.000 1.107 214 R CB -0.253 29.764 30.300 -0.471 0.000 0.996 214 R HN 0.168 nan 8.270 nan 0.000 0.469 215 R N 1.075 121.428 120.500 -0.245 0.000 2.070 215 R HA -0.124 4.213 4.340 -0.004 0.000 0.233 215 R C 2.205 178.426 176.300 -0.132 0.000 1.137 215 R CA 1.617 57.607 56.100 -0.185 0.000 0.945 215 R CB 0.077 30.252 30.300 -0.209 0.000 0.845 215 R HN 0.164 nan 8.270 nan 0.000 0.430 216 Q N -0.177 119.521 119.800 -0.170 0.000 2.119 216 Q HA -0.054 4.283 4.340 -0.004 0.000 0.201 216 Q C 2.045 178.072 176.000 0.046 0.000 0.972 216 Q CA 1.502 57.256 55.803 -0.082 0.000 0.847 216 Q CB -0.343 28.272 28.738 -0.205 0.000 0.903 216 Q HN 0.415 nan 8.270 nan 0.000 0.433 217 A N 1.335 124.150 122.820 -0.009 0.000 1.978 217 A HA -0.097 4.221 4.320 -0.004 0.000 0.220 217 A C 2.325 179.947 177.584 0.064 0.000 1.170 217 A CA 1.798 53.865 52.037 0.050 0.000 0.636 217 A CB -0.644 18.345 19.000 -0.018 0.000 0.810 217 A HN 0.356 nan 8.150 nan 0.000 0.448 218 A N -0.171 122.658 122.820 0.015 0.000 2.076 218 A HA -0.158 4.160 4.320 -0.004 0.000 0.220 218 A C 1.947 179.571 177.584 0.067 0.000 1.160 218 A CA 1.709 53.760 52.037 0.023 0.000 0.653 218 A CB -0.375 18.614 19.000 -0.017 0.000 0.801 218 A HN 0.586 nan 8.150 nan 0.000 0.455 219 K N -0.971 119.485 120.400 0.093 0.000 2.444 219 K HA 0.291 4.609 4.320 -0.004 0.000 0.193 219 K C 0.614 177.319 176.600 0.176 0.000 1.024 219 K CA 0.585 56.944 56.287 0.119 0.000 1.077 219 K CB 0.184 32.751 32.500 0.113 0.000 0.833 219 K HN 0.367 nan 8.250 nan 0.000 0.517 220 A N 1.431 124.382 122.820 0.219 0.000 2.663 220 A HA 0.177 4.495 4.320 -0.004 0.000 0.273 220 A C -0.460 177.325 177.584 0.334 0.000 0.932 220 A CA -0.337 51.926 52.037 0.376 0.000 1.055 220 A CB 0.121 19.379 19.000 0.430 0.000 1.206 220 A HN 0.247 nan 8.150 nan 0.000 0.485 221 D N -1.227 119.293 120.400 0.200 0.000 2.870 221 D HA -0.158 4.480 4.640 -0.004 0.000 0.228 221 D C 1.152 177.493 176.300 0.070 0.000 1.147 221 D CA 2.462 56.534 54.000 0.120 0.000 0.757 221 D CB -1.295 39.576 40.800 0.118 0.000 1.091 221 D HN 1.767 nan 8.370 nan 0.000 0.429 222 G N -1.970 106.875 108.800 0.074 0.000 2.175 222 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.244 222 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.244 222 G C 0.284 175.203 174.900 0.032 0.000 0.982 222 G CA 0.323 45.447 45.100 0.040 0.000 0.641 222 G HN 0.550 nan 8.290 nan 0.000 0.527 223 L N 0.135 121.384 121.223 0.044 0.000 2.303 223 L HA 0.715 5.053 4.340 -0.004 0.000 0.266 223 L C 0.436 177.470 176.870 0.273 0.000 1.011 223 L CA -1.479 53.390 54.840 0.048 0.000 0.818 223 L CB 2.167 44.063 42.059 -0.271 0.000 1.326 223 L HN -0.110 nan 8.230 nan 0.000 0.435 224 V N 1.045 121.138 119.914 0.297 0.000 2.368 224 V HA 0.122 4.240 4.120 -0.004 0.000 0.266 224 V C -0.161 176.210 176.094 0.462 0.000 1.045 224 V CA -0.377 62.121 62.300 0.329 0.000 0.899 224 V CB 0.796 32.727 31.823 0.180 0.000 1.006 224 V HN 0.577 nan 8.190 nan 0.000 0.470 225 W N 4.065 125.458 121.300 0.156 0.000 2.184 225 W HA 0.234 4.891 4.660 -0.004 0.000 0.338 225 W C 0.812 177.141 176.519 -0.317 0.000 1.257 225 W CA -0.542 56.607 57.345 -0.327 0.000 1.243 225 W CB 1.396 30.450 29.460 -0.676 0.000 1.122 225 W HN 0.624 nan 8.180 nan 0.000 0.585 226 E N 1.534 121.032 120.200 -1.169 0.000 2.122 226 E HA -0.077 4.270 4.350 -0.004 0.000 0.190 226 E C 0.103 176.252 176.600 -0.751 0.000 0.977 226 E CA 1.275 57.139 56.400 -0.894 0.000 0.820 226 E CB 0.048 28.937 29.700 -1.353 0.000 0.770 226 E HN 0.293 nan 8.360 nan 0.000 0.462 227 H N -0.785 117.871 119.070 -0.689 0.000 2.495 227 H HA 0.426 4.980 4.556 -0.004 0.000 0.348 227 H C -0.663 174.224 175.328 -0.735 0.000 1.113 227 H CA -0.467 55.297 56.048 -0.475 0.000 1.195 227 H CB 0.734 30.398 29.762 -0.164 0.000 1.521 227 H HN -0.070 nan 8.280 nan 0.000 0.509 228 Y N 0.077 120.179 120.300 -0.330 0.000 2.609 228 Y HA 0.163 4.711 4.550 -0.004 0.000 0.342 228 Y C 0.321 175.920 175.900 -0.502 0.000 1.058 228 Y CA -1.166 56.706 58.100 -0.380 0.000 1.055 228 Y CB 1.262 39.451 38.460 -0.452 0.000 1.292 228 Y HN 0.577 nan 8.280 nan 0.000 0.476 229 D N -0.198 120.076 120.400 -0.209 0.000 2.478 229 D HA 0.091 4.728 4.640 -0.004 0.000 0.269 229 D C 1.166 177.213 176.300 -0.421 0.000 1.232 229 D CA -0.614 53.244 54.000 -0.237 0.000 1.059 229 D CB 0.387 41.124 40.800 -0.105 0.000 1.104 229 D HN 0.716 nan 8.370 nan 0.000 0.566 230 M N -1.591 117.821 119.600 -0.313 0.000 2.446 230 M HA 0.008 4.486 4.480 -0.004 0.000 0.263 230 M C 1.057 177.112 176.300 -0.408 0.000 1.066 230 M CA 1.179 56.259 55.300 -0.366 0.000 1.087 230 M CB -0.130 32.363 32.600 -0.178 0.000 1.406 230 M HN 0.159 nan 8.290 nan 0.000 0.459 231 R N -0.574 119.768 120.500 -0.263 0.000 2.426 231 R HA 0.085 4.423 4.340 -0.004 0.000 0.263 231 R C -0.753 175.497 176.300 -0.083 0.000 0.961 231 R CA -0.029 55.995 56.100 -0.125 0.000 1.086 231 R CB -0.141 30.192 30.300 0.054 0.000 1.186 231 R HN 0.562 nan 8.270 nan 0.000 0.537 232 W N 1.443 122.520 121.300 -0.372 0.000 5.271 232 W HA -0.252 4.405 4.660 -0.004 0.000 0.364 232 W C -0.305 176.166 176.519 -0.080 0.000 1.342 232 W CA 0.451 57.606 57.345 -0.316 0.000 0.899 232 W CB -1.348 27.810 29.460 -0.504 0.000 2.450 232 W HN 0.066 nan 8.180 nan 0.000 1.508 233 E N -0.077 120.195 120.200 0.121 0.000 2.319 233 E HA 0.391 4.739 4.350 -0.004 0.000 0.268 233 E C 0.418 177.077 176.600 0.098 0.000 1.050 233 E CA -0.727 55.747 56.400 0.122 0.000 0.878 233 E CB 1.224 30.957 29.700 0.054 0.000 1.066 233 E HN -0.153 nan 8.360 nan 0.000 0.406 234 V N 2.458 122.327 119.914 -0.075 0.000 2.599 234 V HA -0.093 4.025 4.120 -0.004 0.000 0.300 234 V C 0.509 176.274 176.094 -0.549 0.000 1.034 234 V CA 0.350 62.315 62.300 -0.558 0.000 1.115 234 V CB 0.480 31.557 31.823 -1.244 0.000 0.934 234 V HN 0.509 nan 8.190 nan 0.000 0.485 235 D N 4.022 124.169 120.400 -0.423 0.000 2.467 235 D HA 0.188 4.826 4.640 -0.004 0.000 0.220 235 D C 0.387 176.729 176.300 0.070 0.000 1.103 235 D CA -0.436 53.512 54.000 -0.088 0.000 0.886 235 D CB 0.569 41.413 40.800 0.074 0.000 1.025 235 D HN 0.546 nan 8.370 nan 0.000 0.514 236 W N 1.838 123.187 121.300 0.082 0.000 2.595 236 W HA 0.025 4.683 4.660 -0.004 0.000 0.257 236 W C 1.277 178.125 176.519 0.549 0.000 1.267 236 W CA -0.181 57.221 57.345 0.094 0.000 1.300 236 W CB 0.563 29.956 29.460 -0.113 0.000 1.120 236 W HN 0.311 nan 8.180 nan 0.000 0.618 237 D N -1.947 118.816 120.400 0.604 0.000 2.379 237 D HA -0.026 4.612 4.640 -0.004 0.000 0.208 237 D C -0.271 176.262 176.300 0.389 0.000 1.065 237 D CA -0.121 54.154 54.000 0.458 0.000 0.848 237 D CB -0.365 40.583 40.800 0.247 0.000 0.949 237 D HN 0.018 nan 8.370 nan 0.000 0.509 238 Y N 2.337 122.828 120.300 0.319 0.000 2.632 238 Y HA -0.059 4.489 4.550 -0.004 0.000 0.329 238 Y C 0.736 176.689 175.900 0.088 0.000 1.174 238 Y CA 0.117 58.270 58.100 0.090 0.000 1.469 238 Y CB 0.074 38.487 38.460 -0.078 0.000 1.242 238 Y HN -0.096 nan 8.280 nan 0.000 0.540 239 N N 2.854 121.284 118.700 -0.450 0.000 2.741 239 N HA -0.310 4.428 4.740 -0.004 0.000 0.251 239 N C 1.341 176.858 175.510 0.011 0.000 1.112 239 N CA 1.288 54.195 53.050 -0.238 0.000 0.750 239 N CB -0.865 37.516 38.487 -0.177 0.000 1.119 239 N HN 0.826 nan 8.380 nan 0.000 0.561 240 R N 0.342 120.810 120.500 -0.054 0.000 2.105 240 R HA -0.074 4.264 4.340 -0.004 0.000 0.239 240 R C 0.546 176.702 176.300 -0.240 0.000 1.135 240 R CA 1.402 57.279 56.100 -0.373 0.000 0.967 240 R CB 0.073 30.118 30.300 -0.425 0.000 0.861 240 R HN 0.152 nan 8.270 nan 0.000 0.442 241 D N -0.476 119.836 120.400 -0.146 0.000 2.339 241 D HA -0.024 4.614 4.640 -0.004 0.000 0.217 241 D C -0.309 175.960 176.300 -0.052 0.000 1.050 241 D CA 0.453 54.393 54.000 -0.100 0.000 0.856 241 D CB 0.174 40.920 40.800 -0.089 0.000 0.922 241 D HN 0.086 nan 8.370 nan 0.000 0.518 242 N N 0.357 119.039 118.700 -0.030 0.000 2.703 242 N HA 0.106 4.844 4.740 -0.004 0.000 0.283 242 N C -2.210 173.371 175.510 0.119 0.000 1.851 242 N CA -1.347 51.726 53.050 0.038 0.000 0.826 242 N CB 1.180 39.686 38.487 0.032 0.000 1.239 242 N HN -0.155 nan 8.380 nan 0.000 0.495 243 P HA 0.023 nan 4.420 nan 0.000 0.236 243 P C 0.060 177.529 177.300 0.282 0.000 1.177 243 P CA 0.697 63.945 63.100 0.247 0.000 0.773 243 P CB 0.356 32.190 31.700 0.223 0.000 0.878 244 K N -0.842 119.697 120.400 0.231 0.000 2.437 244 K HA 0.057 4.374 4.320 -0.004 0.000 0.205 244 K C 0.878 177.608 176.600 0.217 0.000 1.026 244 K CA -0.401 56.032 56.287 0.243 0.000 1.153 244 K CB -0.307 32.291 32.500 0.163 0.000 0.863 244 K HN 0.249 nan 8.250 nan 0.000 0.502 245 H N 1.585 120.738 119.070 0.138 0.000 3.115 245 H HA -0.109 4.444 4.556 -0.004 0.000 0.324 245 H C 1.108 176.498 175.328 0.103 0.000 1.007 245 H CA 0.292 56.410 56.048 0.117 0.000 1.385 245 H CB 0.924 30.762 29.762 0.127 0.000 1.351 245 H HN 0.057 nan 8.280 nan 0.000 0.592 246 L N 4.945 125.992 121.223 -0.292 0.000 2.093 246 L HA -0.110 4.227 4.340 -0.004 0.000 0.208 246 L C 1.379 178.023 176.870 -0.376 0.000 1.085 246 L CA 1.709 56.337 54.840 -0.352 0.000 0.755 246 L CB -0.508 41.154 42.059 -0.661 0.000 0.904 246 L HN 0.553 nan 8.230 nan 0.000 0.435 247 F N -0.893 119.158 119.950 0.167 0.000 2.717 247 F HA 0.294 4.819 4.527 -0.003 0.000 0.295 247 F C 1.106 177.088 175.800 0.303 0.000 1.117 247 F CA -0.043 58.046 58.000 0.148 0.000 1.361 247 F CB 0.113 39.077 39.000 -0.061 0.000 1.112 247 F HN -0.169 nan 8.300 nan 0.000 0.594 248 R N 0.831 121.716 120.500 0.641 0.000 2.738 248 R HA 0.236 4.574 4.340 -0.004 0.000 0.280 248 R C -2.795 173.761 176.300 0.427 0.000 1.456 248 R CA -1.509 54.874 56.100 0.471 0.000 1.612 248 R CB 0.544 30.936 30.300 0.154 0.000 1.286 248 R HN -0.076 nan 8.270 nan 0.000 0.660 249 P HA -0.034 nan 4.420 nan 0.000 0.274 249 P C -0.593 176.867 177.300 0.267 0.000 1.246 249 P CA -0.331 62.936 63.100 0.278 0.000 0.795 249 P CB 0.897 32.679 31.700 0.136 0.000 1.006 250 W N 1.102 122.452 121.300 0.083 0.000 2.376 250 W HA 0.502 5.159 4.660 -0.004 0.000 0.322 250 W C 0.173 176.604 176.519 -0.146 0.000 1.160 250 W CA 1.553 58.911 57.345 0.022 0.000 1.218 250 W CB 0.885 30.402 29.460 0.095 0.000 1.205 250 W HN 0.908 nan 8.180 nan 0.000 0.559 251 G N 3.185 111.145 108.800 -1.400 0.000 2.555 251 G HA2 -0.132 3.826 3.960 -0.004 0.000 0.686 251 G HA3 -0.132 3.826 3.960 -0.004 0.000 0.686 251 G C -1.383 172.801 174.900 -1.194 0.000 1.275 251 G CA -1.328 42.971 45.100 -1.334 0.000 0.871 251 G HN 0.493 nan 8.290 nan 0.000 0.603 252 F N 1.002 120.483 119.950 -0.782 0.000 2.538 252 F HA 0.356 4.880 4.527 -0.004 0.000 0.371 252 F C 1.368 176.671 175.800 -0.828 0.000 1.087 252 F CA 0.427 57.952 58.000 -0.793 0.000 1.250 252 F CB 1.099 39.486 39.000 -1.022 0.000 1.110 252 F HN 0.243 nan 8.300 nan 0.000 0.570 253 Q N 6.260 125.833 119.800 -0.377 0.000 2.430 253 Q HA 0.182 4.519 4.340 -0.004 0.000 0.245 253 Q C -1.688 174.191 176.000 -0.202 0.000 1.021 253 Q CA -1.766 53.798 55.803 -0.399 0.000 0.867 253 Q CB 1.550 30.031 28.738 -0.429 0.000 1.210 253 Q HN 0.345 nan 8.270 nan 0.000 0.487 254 P HA -0.188 nan 4.420 nan 0.000 0.216 254 P C 1.187 178.450 177.300 -0.062 0.000 1.150 254 P CA 1.319 64.414 63.100 -0.009 0.000 0.843 254 P CB 0.238 31.969 31.700 0.052 0.000 0.787 255 G N -0.687 107.993 108.800 -0.200 0.000 2.450 255 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.220 255 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.220 255 G C 1.335 176.404 174.900 0.281 0.000 1.130 255 G CA 0.757 45.764 45.100 -0.154 0.000 0.760 255 G HN 0.402 nan 8.290 nan 0.000 0.557 256 H N -0.566 118.655 119.070 0.252 0.000 2.470 256 H HA 0.016 4.570 4.556 -0.004 0.000 0.289 256 H C 2.769 178.259 175.328 0.271 0.000 1.033 256 H CA 0.635 56.824 56.048 0.235 0.000 1.331 256 H CB 0.402 30.287 29.762 0.204 0.000 1.414 256 H HN 0.251 nan 8.280 nan 0.000 0.545 257 Q N 0.153 120.146 119.800 0.322 0.000 2.046 257 Q HA -0.105 4.233 4.340 -0.004 0.000 0.200 257 Q C 2.559 178.714 176.000 0.258 0.000 0.975 257 Q CA 1.836 57.808 55.803 0.282 0.000 0.836 257 Q CB -0.782 28.052 28.738 0.160 0.000 0.896 257 Q HN 0.581 nan 8.270 nan 0.000 0.428 258 T N -1.315 113.340 114.554 0.168 0.000 2.857 258 T HA -0.131 4.217 4.350 -0.004 0.000 0.266 258 T C 1.803 176.623 174.700 0.200 0.000 1.048 258 T CA 1.324 63.532 62.100 0.180 0.000 1.139 258 T CB -0.097 68.817 68.868 0.077 0.000 0.874 258 T HN 0.359 nan 8.240 nan 0.000 0.455 259 E N -0.045 120.268 120.200 0.188 0.000 2.085 259 E HA -0.138 4.210 4.350 -0.004 0.000 0.194 259 E C 1.835 178.450 176.600 0.026 0.000 0.994 259 E CA 1.209 57.665 56.400 0.093 0.000 0.801 259 E CB -0.356 29.390 29.700 0.077 0.000 0.743 259 E HN 0.758 nan 8.360 nan 0.000 0.453 260 W N 0.390 121.740 121.300 0.083 0.000 2.358 260 W HA -0.134 4.523 4.660 -0.004 0.000 0.303 260 W C 2.514 179.063 176.519 0.050 0.000 1.208 260 W CA 1.047 58.425 57.345 0.055 0.000 1.274 260 W CB -0.202 29.300 29.460 0.071 0.000 1.138 260 W HN 0.206 nan 8.180 nan 0.000 0.515 261 A N 0.301 123.307 122.820 0.310 0.000 1.908 261 A HA -0.277 4.040 4.320 -0.004 0.000 0.218 261 A C 1.956 179.590 177.584 0.083 0.000 1.181 261 A CA 2.080 54.223 52.037 0.177 0.000 0.627 261 A CB -0.876 18.232 19.000 0.179 0.000 0.818 261 A HN 0.310 nan 8.150 nan 0.000 0.445 262 K N -0.288 120.159 120.400 0.079 0.000 2.026 262 K HA -0.095 4.223 4.320 -0.004 0.000 0.208 262 K C 1.945 178.558 176.600 0.021 0.000 1.048 262 K CA 1.536 57.838 56.287 0.025 0.000 0.929 262 K CB -0.343 32.179 32.500 0.037 0.000 0.713 262 K HN 0.496 nan 8.250 nan 0.000 0.439 263 L N 1.079 122.324 121.223 0.037 0.000 2.083 263 L HA -0.197 4.141 4.340 -0.004 0.000 0.209 263 L C 2.442 179.363 176.870 0.086 0.000 1.083 263 L CA 0.955 55.818 54.840 0.038 0.000 0.752 263 L CB -0.394 41.642 42.059 -0.039 0.000 0.899 263 L HN 0.235 nan 8.230 nan 0.000 0.433 264 L N -0.843 120.456 121.223 0.127 0.000 2.083 264 L HA -0.215 4.123 4.340 -0.004 0.000 0.209 264 L C 2.440 179.264 176.870 -0.078 0.000 1.083 264 L CA 0.735 55.589 54.840 0.024 0.000 0.752 264 L CB -0.386 41.693 42.059 0.033 0.000 0.899 264 L HN 0.298 nan 8.230 nan 0.000 0.433 265 L N -0.393 120.788 121.223 -0.069 0.000 2.217 265 L HA -0.111 4.226 4.340 -0.004 0.000 0.211 265 L C 2.381 179.177 176.870 -0.122 0.000 1.107 265 L CA 1.575 56.345 54.840 -0.118 0.000 0.783 265 L CB -0.491 41.486 42.059 -0.136 0.000 0.919 265 L HN 0.293 nan 8.230 nan 0.000 0.442 266 I N -0.571 119.953 120.570 -0.077 0.000 2.286 266 I HA -0.298 3.870 4.170 -0.004 0.000 0.245 266 I C 2.446 178.508 176.117 -0.092 0.000 1.104 266 I CA 0.857 62.108 61.300 -0.081 0.000 1.397 266 I CB -0.120 37.896 38.000 0.026 0.000 1.072 266 I HN 0.163 nan 8.210 nan 0.000 0.417 267 L N 0.538 121.743 121.223 -0.031 0.000 2.079 267 L HA -0.269 4.068 4.340 -0.004 0.000 0.210 267 L C 2.148 178.950 176.870 -0.114 0.000 1.081 267 L CA 1.738 56.563 54.840 -0.024 0.000 0.752 267 L CB -0.571 41.454 42.059 -0.056 0.000 0.896 267 L HN 0.293 nan 8.230 nan 0.000 0.433 268 D N -0.320 119.975 120.400 -0.174 0.000 2.219 268 D HA -0.211 4.426 4.640 -0.004 0.000 0.205 268 D C 2.324 178.513 176.300 -0.186 0.000 0.970 268 D CA 0.771 54.657 54.000 -0.190 0.000 0.851 268 D CB 0.095 40.780 40.800 -0.191 0.000 0.943 268 D HN 0.048 nan 8.370 nan 0.000 0.488 269 R N -1.329 119.008 120.500 -0.271 0.000 2.115 269 R HA -0.131 4.207 4.340 -0.004 0.000 0.230 269 R C 1.013 177.104 176.300 -0.348 0.000 1.111 269 R CA 1.156 57.023 56.100 -0.388 0.000 0.976 269 R CB -0.024 29.900 30.300 -0.627 0.000 0.870 269 R HN 0.337 nan 8.270 nan 0.000 0.445 270 Y N -1.188 119.099 120.300 -0.021 0.000 2.462 270 Y HA 0.350 4.898 4.550 -0.004 0.000 0.253 270 Y C 0.369 176.227 175.900 -0.069 0.000 1.095 270 Y CA -0.268 57.825 58.100 -0.013 0.000 1.283 270 Y CB 0.842 39.290 38.460 -0.021 0.000 1.138 270 Y HN -0.138 nan 8.280 nan 0.000 0.522 271 I N 0.742 121.326 120.570 0.023 0.000 2.466 271 I HA 0.201 4.368 4.170 -0.004 0.000 0.289 271 I C -0.425 175.652 176.117 -0.066 0.000 1.026 271 I CA -0.919 60.361 61.300 -0.033 0.000 1.078 271 I CB 2.388 40.346 38.000 -0.069 0.000 1.249 271 I HN -0.064 nan 8.210 nan 0.000 0.429 272 E N 6.538 126.711 120.200 -0.044 0.000 1.996 272 E HA 0.475 4.822 4.350 -0.004 0.000 0.280 272 E C -1.597 174.970 176.600 -0.056 0.000 1.092 272 E CA -0.208 56.161 56.400 -0.050 0.000 0.862 272 E CB 1.175 30.861 29.700 -0.023 0.000 1.066 272 E HN 0.407 nan 8.360 nan 0.000 0.396 273 V N 3.048 122.902 119.914 -0.101 0.000 3.000 273 V HA 0.292 4.410 4.120 -0.004 0.000 0.300 273 V C 0.453 176.465 176.094 -0.136 0.000 1.251 273 V CA 0.419 62.663 62.300 -0.094 0.000 0.972 273 V CB 1.685 33.445 31.823 -0.106 0.000 1.065 273 V HN 0.788 nan 8.190 nan 0.000 0.431 274 E N 4.925 125.114 120.200 -0.018 0.000 2.216 274 E HA -0.131 4.217 4.350 -0.004 0.000 0.192 274 E C 1.399 178.019 176.600 0.033 0.000 0.988 274 E CA 1.339 57.743 56.400 0.008 0.000 0.834 274 E CB -0.147 29.588 29.700 0.058 0.000 0.772 274 E HN 1.003 nan 8.360 nan 0.000 0.479 275 W N 0.186 121.478 121.300 -0.014 0.000 2.584 275 W HA 0.138 4.795 4.660 -0.004 0.000 0.264 275 W C 1.424 177.933 176.519 -0.017 0.000 1.264 275 W CA 0.485 57.820 57.345 -0.016 0.000 1.306 275 W CB -0.622 28.825 29.460 -0.022 0.000 1.110 275 W HN 0.210 nan 8.180 nan 0.000 0.606 276 L N 1.188 122.094 121.223 -0.529 0.000 1.994 276 L HA -0.225 4.113 4.340 -0.004 0.000 0.208 276 L C 2.761 179.530 176.870 -0.167 0.000 1.071 276 L CA 1.499 56.003 54.840 -0.561 0.000 0.745 276 L CB -1.265 40.406 42.059 -0.648 0.000 0.892 276 L HN -0.214 nan 8.230 nan 0.000 0.431 277 V N -0.238 119.597 119.914 -0.130 0.000 2.307 277 V HA -0.135 3.982 4.120 -0.004 0.000 0.245 277 V C -0.210 175.876 176.094 -0.014 0.000 1.045 277 V CA 1.826 64.076 62.300 -0.082 0.000 1.024 277 V CB -1.701 30.069 31.823 -0.089 0.000 0.651 277 V HN 0.320 nan 8.190 nan 0.000 0.449 278 P HA -0.089 nan 4.420 nan 0.000 0.216 278 P C 1.951 179.306 177.300 0.092 0.000 1.150 278 P CA 1.210 64.349 63.100 0.066 0.000 0.837 278 P CB -0.092 31.659 31.700 0.084 0.000 0.786 279 V N 0.363 120.359 119.914 0.137 0.000 2.295 279 V HA -0.247 3.871 4.120 -0.004 0.000 0.246 279 V C 2.547 178.710 176.094 0.116 0.000 1.049 279 V CA 2.182 64.575 62.300 0.156 0.000 1.024 279 V CB -1.745 30.252 31.823 0.289 0.000 0.648 279 V HN 0.097 nan 8.190 nan 0.000 0.447 280 A N 0.175 123.045 122.820 0.083 0.000 1.892 280 A HA -0.278 4.040 4.320 -0.004 0.000 0.218 280 A C 2.373 179.993 177.584 0.060 0.000 1.188 280 A CA 2.172 54.243 52.037 0.058 0.000 0.631 280 A CB -0.551 18.432 19.000 -0.029 0.000 0.822 280 A HN 0.527 nan 8.150 nan 0.000 0.447 281 R N -0.025 120.496 120.500 0.035 0.000 2.081 281 R HA -0.122 4.216 4.340 -0.004 0.000 0.235 281 R C 2.690 179.086 176.300 0.159 0.000 1.131 281 R CA 1.693 57.849 56.100 0.093 0.000 0.960 281 R CB -0.494 29.872 30.300 0.110 0.000 0.856 281 R HN 0.754 nan 8.270 nan 0.000 0.436 282 S N 1.123 116.894 115.700 0.118 0.000 2.368 282 S HA -0.108 4.359 4.470 -0.004 0.000 0.225 282 S C 2.095 176.755 174.600 0.100 0.000 1.030 282 S CA 0.911 59.171 58.200 0.100 0.000 0.999 282 S CB -0.445 62.800 63.200 0.074 0.000 0.844 282 S HN 0.214 nan 8.310 nan 0.000 0.459 283 L N -0.502 120.791 121.223 0.117 0.000 2.027 283 L HA 0.055 4.393 4.340 -0.004 0.000 0.206 283 L C 2.550 179.490 176.870 0.115 0.000 1.074 283 L CA 1.815 56.725 54.840 0.116 0.000 0.745 283 L CB -0.618 41.531 42.059 0.150 0.000 0.898 283 L HN 0.333 nan 8.230 nan 0.000 0.433 284 F N 1.202 121.154 119.950 0.004 0.000 2.113 284 F HA -0.238 4.287 4.527 -0.004 0.000 0.297 284 F C 2.198 177.947 175.800 -0.085 0.000 1.103 284 F CA 1.745 59.716 58.000 -0.049 0.000 1.248 284 F CB -0.085 38.868 39.000 -0.077 0.000 0.999 284 F HN 0.096 nan 8.300 nan 0.000 0.475 285 D N 0.113 120.656 120.400 0.239 0.000 2.097 285 D HA -0.160 4.478 4.640 -0.004 0.000 0.195 285 D C 2.519 178.793 176.300 -0.044 0.000 0.989 285 D CA 1.674 55.757 54.000 0.139 0.000 0.827 285 D CB -0.727 40.183 40.800 0.183 0.000 0.966 285 D HN 0.232 nan 8.370 nan 0.000 0.456 286 V N 1.382 121.279 119.914 -0.029 0.000 2.307 286 V HA -0.215 3.903 4.120 -0.004 0.000 0.245 286 V C 2.514 178.525 176.094 -0.138 0.000 1.045 286 V CA 1.764 64.021 62.300 -0.072 0.000 1.024 286 V CB -0.842 30.957 31.823 -0.039 0.000 0.651 286 V HN 0.185 nan 8.190 nan 0.000 0.449 287 A N 0.629 123.373 122.820 -0.126 0.000 1.883 287 A HA -0.177 4.140 4.320 -0.004 0.000 0.217 287 A C 2.394 179.834 177.584 -0.240 0.000 1.186 287 A CA 2.475 54.452 52.037 -0.099 0.000 0.624 287 A CB -0.799 18.147 19.000 -0.091 0.000 0.822 287 A HN 0.656 nan 8.150 nan 0.000 0.444 288 V N -2.720 116.900 119.914 -0.489 0.000 2.548 288 V HA 0.091 4.209 4.120 -0.004 0.000 0.249 288 V C 2.492 178.450 176.094 -0.228 0.000 1.055 288 V CA 1.529 63.484 62.300 -0.575 0.000 1.065 288 V CB -1.349 29.612 31.823 -1.436 0.000 0.681 288 V HN 0.514 nan 8.190 nan 0.000 0.462 289 A N 1.019 123.738 122.820 -0.168 0.000 1.877 289 A HA -0.143 4.174 4.320 -0.004 0.000 0.216 289 A C 2.413 179.950 177.584 -0.078 0.000 1.186 289 A CA 1.897 53.919 52.037 -0.026 0.000 0.620 289 A CB -0.562 18.417 19.000 -0.034 0.000 0.822 289 A HN 0.517 nan 8.150 nan 0.000 0.443 290 R N -0.030 120.325 120.500 -0.242 0.000 2.148 290 R HA -0.054 4.284 4.340 -0.004 0.000 0.223 290 R C 1.994 178.119 176.300 -0.291 0.000 1.088 290 R CA 1.586 57.426 56.100 -0.434 0.000 0.985 290 R CB -0.347 29.293 30.300 -1.100 0.000 0.880 290 R HN 0.717 nan 8.270 nan 0.000 0.451 291 S N -1.729 113.901 115.700 -0.117 0.000 2.559 291 S HA 0.041 4.509 4.470 -0.004 0.000 0.226 291 S C 0.370 175.020 174.600 0.084 0.000 1.030 291 S CA -0.816 57.396 58.200 0.020 0.000 0.956 291 S CB -0.005 63.257 63.200 0.103 0.000 0.900 291 S HN 0.359 nan 8.310 nan 0.000 0.510 292 W N 3.837 125.116 121.300 -0.037 0.000 2.303 292 W HA 0.295 4.953 4.660 -0.003 0.000 0.318 292 W C -1.064 175.461 176.519 0.011 0.000 1.362 292 W CA -0.145 57.218 57.345 0.031 0.000 1.234 292 W CB 0.567 30.170 29.460 0.238 0.000 1.248 292 W HN 0.110 nan 8.180 nan 0.000 0.546 293 D N 5.222 125.209 120.400 -0.688 0.000 2.402 293 D HA 0.201 4.838 4.640 -0.004 0.000 0.235 293 D C 1.049 176.940 176.300 -0.682 0.000 1.226 293 D CA 0.253 53.916 54.000 -0.561 0.000 0.918 293 D CB 1.141 41.631 40.800 -0.516 0.000 1.043 293 D HN 0.444 nan 8.370 nan 0.000 0.506 294 A N 3.341 126.025 122.820 -0.226 0.000 2.119 294 A HA -0.053 4.265 4.320 -0.004 0.000 0.217 294 A C 2.023 179.593 177.584 -0.023 0.000 1.153 294 A CA 0.698 52.748 52.037 0.023 0.000 0.692 294 A CB 0.119 19.221 19.000 0.170 0.000 0.799 294 A HN 0.483 nan 8.150 nan 0.000 0.458 295 V N -0.512 119.348 119.914 -0.089 0.000 2.300 295 V HA -0.099 4.019 4.120 -0.004 0.000 0.241 295 V C 2.327 178.375 176.094 -0.076 0.000 1.034 295 V CA 1.876 64.143 62.300 -0.055 0.000 1.021 295 V CB -0.597 31.197 31.823 -0.048 0.000 0.662 295 V HN 0.512 nan 8.190 nan 0.000 0.458 296 R N -0.004 120.404 120.500 -0.153 0.000 2.312 296 R HA 0.430 4.768 4.340 -0.004 0.000 0.205 296 R C 0.837 177.011 176.300 -0.209 0.000 0.904 296 R CA 0.619 56.630 56.100 -0.148 0.000 1.052 296 R CB 0.538 30.744 30.300 -0.156 0.000 1.014 296 R HN 0.557 nan 8.270 nan 0.000 0.503 297 G N 0.324 108.868 108.800 -0.427 0.000 2.705 297 G HA2 0.212 4.170 3.960 -0.004 0.000 0.686 297 G HA3 0.212 4.170 3.960 -0.004 0.000 0.686 297 G C -0.028 174.039 174.900 -1.390 0.000 1.285 297 G CA -0.670 43.987 45.100 -0.739 0.000 0.800 297 G HN 0.594 nan 8.290 nan 0.000 0.611 298 G N -0.846 106.678 108.800 -2.125 0.000 2.675 298 G HA2 0.311 4.269 3.960 -0.004 0.000 0.686 298 G HA3 0.311 4.269 3.960 -0.004 0.000 0.686 298 G C -0.331 174.067 174.900 -0.836 0.000 1.215 298 G CA -0.213 43.862 45.100 -1.707 0.000 0.777 298 G HN 1.602 nan 8.290 nan 0.000 0.638 299 L N 0.756 121.826 121.223 -0.255 0.000 2.290 299 L HA 0.373 4.710 4.340 -0.004 0.000 0.284 299 L C 1.309 178.131 176.870 -0.079 0.000 1.078 299 L CA -0.944 53.865 54.840 -0.052 0.000 0.815 299 L CB 0.963 43.044 42.059 0.037 0.000 1.162 299 L HN 0.760 nan 8.230 nan 0.000 0.435 300 C N 1.868 121.145 119.300 -0.037 0.000 2.700 300 C HA -0.054 4.404 4.460 -0.004 0.000 0.397 300 C C 1.642 176.698 174.990 0.111 0.000 1.301 300 C CA -0.292 58.756 59.018 0.050 0.000 2.219 300 C CB 0.178 27.962 27.740 0.074 0.000 2.699 300 C HN 0.731 nan 8.230 nan 0.000 0.669 301 Y N 1.107 121.407 120.300 -0.001 0.000 2.263 301 Y HA 0.228 4.776 4.550 -0.003 0.000 0.292 301 Y C 1.217 177.051 175.900 -0.110 0.000 1.130 301 Y CA 1.640 59.671 58.100 -0.116 0.000 1.179 301 Y CB -0.387 38.033 38.460 -0.066 0.000 0.998 301 Y HN 0.766 nan 8.280 nan 0.000 0.532 302 G N -0.860 107.965 108.800 0.042 0.000 2.733 302 G HA2 0.471 4.429 3.960 -0.004 0.000 0.297 302 G HA3 0.471 4.429 3.960 -0.004 0.000 0.297 302 G C -1.942 173.056 174.900 0.163 0.000 1.422 302 G CA -0.523 44.532 45.100 -0.076 0.000 0.942 302 G HN 0.157 nan 8.290 nan 0.000 0.510 303 F N 0.394 120.402 119.950 0.097 0.000 2.588 303 F HA 0.897 5.421 4.527 -0.004 0.000 0.310 303 F C 0.213 176.172 175.800 0.264 0.000 1.082 303 F CA -1.563 56.544 58.000 0.179 0.000 0.929 303 F CB 1.296 40.380 39.000 0.141 0.000 1.254 303 F HN 0.754 nan 8.300 nan 0.000 0.455 304 A N 2.261 125.383 122.820 0.503 0.000 2.280 304 A HA 0.589 4.907 4.320 -0.004 0.000 0.268 304 A C -1.928 175.998 177.584 0.570 0.000 1.111 304 A CA -1.515 50.806 52.037 0.473 0.000 0.814 304 A CB -0.308 19.038 19.000 0.576 0.000 1.093 304 A HN 0.707 nan 8.150 nan 0.000 0.498 305 P HA -0.089 nan 4.420 nan 0.000 0.228 305 P C 0.298 177.759 177.300 0.269 0.000 1.151 305 P CA 1.379 64.742 63.100 0.438 0.000 0.770 305 P CB 0.049 31.774 31.700 0.041 0.000 0.786 306 D N -1.958 118.580 120.400 0.230 0.000 2.340 306 D HA 0.066 4.703 4.640 -0.004 0.000 0.220 306 D C 1.464 177.854 176.300 0.151 0.000 1.039 306 D CA 0.641 54.729 54.000 0.147 0.000 0.866 306 D CB -0.638 40.229 40.800 0.112 0.000 0.913 306 D HN 0.202 nan 8.370 nan 0.000 0.523 307 G N -0.214 108.731 108.800 0.242 0.000 2.213 307 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.236 307 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.236 307 G C 0.411 175.401 174.900 0.149 0.000 0.991 307 G CA 0.260 45.440 45.100 0.134 0.000 0.629 307 G HN 0.443 nan 8.290 nan 0.000 0.517 308 T N 3.214 117.898 114.554 0.217 0.000 2.851 308 T HA 0.476 4.824 4.350 -0.004 0.000 0.298 308 T C 1.006 175.866 174.700 0.266 0.000 0.977 308 T CA -0.252 61.962 62.100 0.189 0.000 1.126 308 T CB 0.989 69.960 68.868 0.172 0.000 0.916 308 T HN 0.227 nan 8.240 nan 0.000 0.529 309 I N 3.697 124.392 120.570 0.208 0.000 2.742 309 I HA -0.025 4.142 4.170 -0.004 0.000 0.287 309 I C 1.718 177.982 176.117 0.245 0.000 1.186 309 I CA -0.010 61.433 61.300 0.239 0.000 1.417 309 I CB -0.133 37.961 38.000 0.157 0.000 1.377 309 I HN 0.943 nan 8.210 nan 0.000 0.556 310 C N 2.406 121.883 119.300 0.294 0.000 3.065 310 C HA 0.345 4.803 4.460 -0.004 0.000 0.285 310 C C 0.516 175.666 174.990 0.266 0.000 1.257 310 C CA -0.267 58.932 59.018 0.302 0.000 1.691 310 C CB -0.037 27.979 27.740 0.461 0.000 2.089 310 C HN 0.779 nan 8.230 nan 0.000 0.630 311 D N 1.347 121.903 120.400 0.260 0.000 2.616 311 D HA 0.173 4.811 4.640 -0.004 0.000 0.238 311 D C -0.534 175.916 176.300 0.251 0.000 1.354 311 D CA 0.093 54.258 54.000 0.275 0.000 0.970 311 D CB 1.157 42.189 40.800 0.387 0.000 1.369 311 D HN 0.410 nan 8.370 nan 0.000 0.585 312 D N 1.555 122.069 120.400 0.189 0.000 2.340 312 D HA 0.017 4.655 4.640 -0.004 0.000 0.217 312 D C -0.141 176.236 176.300 0.129 0.000 1.081 312 D CA -0.226 53.854 54.000 0.134 0.000 0.842 312 D CB 0.174 41.020 40.800 0.077 0.000 0.934 312 D HN 0.150 nan 8.370 nan 0.000 0.511 313 D N 1.302 121.818 120.400 0.194 0.000 2.419 313 D HA 0.052 4.689 4.640 -0.004 0.000 0.236 313 D C 0.352 176.767 176.300 0.192 0.000 1.165 313 D CA 0.516 54.622 54.000 0.177 0.000 0.882 313 D CB 0.755 41.668 40.800 0.187 0.000 1.201 313 D HN -0.028 nan 8.370 nan 0.000 0.443 314 K N 2.425 122.890 120.400 0.109 0.000 2.367 314 K HA 0.280 4.598 4.320 -0.004 0.000 0.263 314 K C -0.703 175.980 176.600 0.138 0.000 1.000 314 K CA -0.526 55.841 56.287 0.133 0.000 0.891 314 K CB 0.802 33.379 32.500 0.128 0.000 1.117 314 K HN 0.391 nan 8.250 nan 0.000 0.443 315 Y N 1.417 121.699 120.300 -0.030 0.000 2.387 315 Y HA 0.085 4.634 4.550 -0.003 0.000 0.330 315 Y C 1.784 177.711 175.900 0.044 0.000 1.133 315 Y CA -1.046 57.041 58.100 -0.023 0.000 1.152 315 Y CB 0.967 39.235 38.460 -0.320 0.000 1.215 315 Y HN 0.586 nan 8.280 nan 0.000 0.466 316 F N 1.214 121.307 119.950 0.238 0.000 2.069 316 F HA -0.266 4.259 4.527 -0.004 0.000 0.298 316 F C 1.907 177.757 175.800 0.084 0.000 1.113 316 F CA 1.225 59.425 58.000 0.333 0.000 1.214 316 F CB -0.635 38.574 39.000 0.348 0.000 0.978 316 F HN 0.644 nan 8.300 nan 0.000 0.474 317 W N 1.542 122.132 121.300 -1.184 0.000 2.436 317 W HA 0.019 4.676 4.660 -0.005 0.000 0.284 317 W C 1.715 177.901 176.519 -0.554 0.000 1.225 317 W CA 1.001 57.612 57.345 -1.223 0.000 1.271 317 W CB -1.430 26.906 29.460 -1.873 0.000 1.114 317 W HN -0.004 nan 8.180 nan 0.000 0.559 318 V N 2.608 121.886 119.914 -1.060 0.000 2.343 318 V HA -0.344 3.773 4.120 -0.004 0.000 0.247 318 V C 2.937 178.873 176.094 -0.263 0.000 1.051 318 V CA 2.412 64.238 62.300 -0.789 0.000 1.036 318 V CB -0.952 30.392 31.823 -0.799 0.000 0.654 318 V HN 0.131 nan 8.190 nan 0.000 0.451 319 Q N 0.304 120.048 119.800 -0.092 0.000 2.079 319 Q HA -0.071 4.267 4.340 -0.004 0.000 0.200 319 Q C 2.415 178.423 176.000 0.013 0.000 0.974 319 Q CA 1.911 57.767 55.803 0.088 0.000 0.840 319 Q CB -0.944 28.006 28.738 0.353 0.000 0.898 319 Q HN 0.622 nan 8.270 nan 0.000 0.430 320 A N 1.713 124.479 122.820 -0.090 0.000 1.877 320 A HA -0.171 4.146 4.320 -0.004 0.000 0.216 320 A C 2.069 179.623 177.584 -0.050 0.000 1.186 320 A CA 1.357 53.285 52.037 -0.181 0.000 0.620 320 A CB -0.283 18.481 19.000 -0.393 0.000 0.822 320 A HN 0.187 nan 8.150 nan 0.000 0.443 321 E N 0.359 120.557 120.200 -0.003 0.000 2.110 321 E HA -0.095 4.253 4.350 -0.004 0.000 0.193 321 E C 2.331 178.990 176.600 0.099 0.000 0.988 321 E CA 1.332 57.783 56.400 0.085 0.000 0.804 321 E CB -0.408 29.398 29.700 0.178 0.000 0.745 321 E HN 0.572 nan 8.360 nan 0.000 0.458 322 S N 1.216 116.957 115.700 0.068 0.000 2.371 322 S HA -0.129 4.338 4.470 -0.004 0.000 0.224 322 S C 2.131 176.865 174.600 0.224 0.000 1.029 322 S CA 1.124 59.401 58.200 0.128 0.000 0.978 322 S CB -0.223 62.980 63.200 0.006 0.000 0.833 322 S HN 0.263 nan 8.310 nan 0.000 0.466 323 L N 0.906 122.201 121.223 0.120 0.000 2.141 323 L HA 0.277 4.615 4.340 -0.004 0.000 0.209 323 L C 2.186 179.237 176.870 0.301 0.000 1.094 323 L CA 1.473 56.409 54.840 0.161 0.000 0.763 323 L CB -1.128 40.796 42.059 -0.225 0.000 0.908 323 L HN 0.149 nan 8.230 nan 0.000 0.437 324 A N 0.575 123.518 122.820 0.204 0.000 1.873 324 A HA 0.095 4.412 4.320 -0.004 0.000 0.215 324 A C 2.573 180.219 177.584 0.103 0.000 1.186 324 A CA 1.741 53.896 52.037 0.196 0.000 0.616 324 A CB -1.141 17.947 19.000 0.146 0.000 0.823 324 A HN 0.565 nan 8.150 nan 0.000 0.442 325 A N 0.029 122.905 122.820 0.093 0.000 1.908 325 A HA 0.093 4.410 4.320 -0.004 0.000 0.218 325 A C 2.513 179.958 177.584 -0.232 0.000 1.181 325 A CA 2.316 54.351 52.037 -0.004 0.000 0.627 325 A CB -1.078 18.018 19.000 0.160 0.000 0.818 325 A HN 1.090 nan 8.150 nan 0.000 0.445 326 A N -0.256 122.489 122.820 -0.126 0.000 1.902 326 A HA 0.146 4.463 4.320 -0.004 0.000 0.217 326 A C 2.516 179.858 177.584 -0.403 0.000 1.181 326 A CA 2.191 54.047 52.037 -0.302 0.000 0.623 326 A CB -1.024 18.091 19.000 0.192 0.000 0.818 326 A HN 1.080 nan 8.150 nan 0.000 0.443 327 A N -0.146 122.510 122.820 -0.273 0.000 1.877 327 A HA -0.044 4.274 4.320 -0.004 0.000 0.216 327 A C 2.171 179.423 177.584 -0.554 0.000 1.186 327 A CA 1.493 53.142 52.037 -0.647 0.000 0.620 327 A CB -0.637 18.232 19.000 -0.219 0.000 0.822 327 A HN 0.471 nan 8.150 nan 0.000 0.443 328 L N -0.834 120.200 121.223 -0.315 0.000 2.046 328 L HA -0.188 4.149 4.340 -0.004 0.000 0.208 328 L C 2.604 179.244 176.870 -0.383 0.000 1.077 328 L CA 1.130 55.807 54.840 -0.271 0.000 0.747 328 L CB -0.638 41.317 42.059 -0.173 0.000 0.896 328 L HN 0.371 nan 8.230 nan 0.000 0.432 329 L N -0.367 120.518 121.223 -0.564 0.000 2.056 329 L HA -0.166 4.172 4.340 -0.004 0.000 0.207 329 L C 2.905 179.407 176.870 -0.612 0.000 1.078 329 L CA 1.137 55.516 54.840 -0.769 0.000 0.749 329 L CB -0.662 40.499 42.059 -1.497 0.000 0.901 329 L HN 0.214 nan 8.230 nan 0.000 0.433 330 A N -0.446 121.993 122.820 -0.634 0.000 1.883 330 A HA -0.219 4.098 4.320 -0.004 0.000 0.217 330 A C 2.363 179.742 177.584 -0.341 0.000 1.186 330 A CA 2.498 54.196 52.037 -0.566 0.000 0.624 330 A CB -0.956 17.113 19.000 -1.551 0.000 0.822 330 A HN 0.405 nan 8.150 nan 0.000 0.444 331 T N -1.021 113.339 114.554 -0.324 0.000 2.812 331 T HA -0.078 4.270 4.350 -0.004 0.000 0.264 331 T C 2.126 176.791 174.700 -0.058 0.000 1.042 331 T CA 1.540 63.600 62.100 -0.067 0.000 1.140 331 T CB -0.170 68.685 68.868 -0.021 0.000 0.870 331 T HN 0.448 nan 8.240 nan 0.000 0.445 332 R N 1.926 122.351 120.500 -0.125 0.000 2.073 332 R HA 0.002 4.339 4.340 -0.004 0.000 0.229 332 R C 2.563 178.825 176.300 -0.064 0.000 1.120 332 R CA 1.971 58.012 56.100 -0.099 0.000 0.967 332 R CB -0.726 29.489 30.300 -0.142 0.000 0.862 332 R HN 0.448 nan 8.270 nan 0.000 0.436 333 S N -1.645 114.014 115.700 -0.068 0.000 2.478 333 S HA 0.157 4.625 4.470 -0.004 0.000 0.222 333 S C 1.548 176.172 174.600 0.039 0.000 1.008 333 S CA 0.505 58.705 58.200 -0.000 0.000 0.928 333 S CB -0.054 63.181 63.200 0.058 0.000 0.781 333 S HN 0.574 nan 8.310 nan 0.000 0.518 334 G N 1.404 110.230 108.800 0.044 0.000 2.175 334 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.265 334 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.265 334 G C -0.204 174.757 174.900 0.102 0.000 0.979 334 G CA 0.414 45.563 45.100 0.082 0.000 0.663 334 G HN 0.649 nan 8.290 nan 0.000 0.533 335 D N 0.243 120.712 120.400 0.115 0.000 2.325 335 D HA 0.373 5.010 4.640 -0.004 0.000 0.251 335 D C 1.311 177.665 176.300 0.090 0.000 1.196 335 D CA -0.351 53.699 54.000 0.084 0.000 0.866 335 D CB 1.050 41.883 40.800 0.055 0.000 1.101 335 D HN 0.228 nan 8.370 nan 0.000 0.476 336 E N 3.573 123.833 120.200 0.099 0.000 2.347 336 E HA -0.098 4.250 4.350 -0.004 0.000 0.196 336 E C 1.590 178.262 176.600 0.121 0.000 1.008 336 E CA 0.913 57.422 56.400 0.180 0.000 0.852 336 E CB 0.163 29.950 29.700 0.145 0.000 0.783 336 E HN 0.422 nan 8.360 nan 0.000 0.505 337 R N -0.937 119.551 120.500 -0.021 0.000 2.152 337 R HA -0.147 4.190 4.340 -0.004 0.000 0.232 337 R C 1.639 177.946 176.300 0.011 0.000 1.117 337 R CA 1.383 57.439 56.100 -0.074 0.000 0.981 337 R CB -0.317 29.881 30.300 -0.169 0.000 0.870 337 R HN 0.302 nan 8.270 nan 0.000 0.451 338 Y N -1.297 119.061 120.300 0.097 0.000 2.293 338 Y HA -0.187 4.360 4.550 -0.004 0.000 0.291 338 Y C 1.832 177.767 175.900 0.058 0.000 1.137 338 Y CA 0.694 58.795 58.100 0.002 0.000 1.202 338 Y CB -0.459 37.818 38.460 -0.305 0.000 0.990 338 Y HN 0.117 nan 8.280 nan 0.000 0.537 339 W N 0.248 121.692 121.300 0.240 0.000 2.436 339 W HA -0.154 4.504 4.660 -0.004 0.000 0.284 339 W C 2.313 178.974 176.519 0.236 0.000 1.225 339 W CA 0.793 58.267 57.345 0.214 0.000 1.271 339 W CB -0.307 29.221 29.460 0.113 0.000 1.114 339 W HN 0.057 nan 8.180 nan 0.000 0.559 340 Q N -1.202 118.800 119.800 0.337 0.000 2.124 340 Q HA -0.239 4.099 4.340 -0.004 0.000 0.202 340 Q C 1.818 177.856 176.000 0.062 0.000 0.977 340 Q CA 1.841 57.718 55.803 0.123 0.000 0.850 340 Q CB -0.629 28.076 28.738 -0.054 0.000 0.901 340 Q HN 0.426 nan 8.270 nan 0.000 0.429 341 W N -0.506 120.880 121.300 0.144 0.000 2.355 341 W HA -0.232 4.425 4.660 -0.005 0.000 0.309 341 W C 2.125 178.750 176.519 0.177 0.000 1.206 341 W CA 1.086 58.494 57.345 0.106 0.000 1.284 341 W CB -0.446 29.169 29.460 0.259 0.000 1.145 341 W HN 0.206 nan 8.180 nan 0.000 0.502 342 Y N 1.829 122.387 120.300 0.430 0.000 2.102 342 Y HA -0.365 4.183 4.550 -0.003 0.000 0.280 342 Y C 2.057 178.183 175.900 0.376 0.000 1.178 342 Y CA 2.397 60.741 58.100 0.406 0.000 1.146 342 Y CB -0.679 38.108 38.460 0.544 0.000 0.968 342 Y HN -0.130 nan 8.280 nan 0.000 0.504 343 D N -0.422 120.236 120.400 0.429 0.000 2.117 343 D HA -0.172 4.465 4.640 -0.004 0.000 0.198 343 D C 2.305 178.676 176.300 0.118 0.000 0.982 343 D CA 1.837 56.001 54.000 0.274 0.000 0.828 343 D CB -0.395 40.578 40.800 0.290 0.000 0.967 343 D HN 0.618 nan 8.370 nan 0.000 0.464 344 R N 0.617 121.160 120.500 0.073 0.000 2.115 344 R HA 0.019 4.356 4.340 -0.004 0.000 0.226 344 R C 2.287 178.700 176.300 0.189 0.000 1.100 344 R CA 0.676 56.808 56.100 0.053 0.000 0.980 344 R CB -0.713 29.467 30.300 -0.201 0.000 0.875 344 R HN 0.154 nan 8.270 nan 0.000 0.445 345 L N -0.333 120.973 121.223 0.138 0.000 2.017 345 L HA -0.090 4.248 4.340 -0.004 0.000 0.208 345 L C 2.372 179.290 176.870 0.080 0.000 1.073 345 L CA 1.599 56.565 54.840 0.209 0.000 0.745 345 L CB -0.425 41.701 42.059 0.111 0.000 0.894 345 L HN 0.230 nan 8.230 nan 0.000 0.432 346 W N -0.491 120.655 121.300 -0.257 0.000 2.363 346 W HA -0.195 4.463 4.660 -0.005 0.000 0.296 346 W C 2.649 178.801 176.519 -0.610 0.000 1.212 346 W CA 0.881 57.832 57.345 -0.656 0.000 1.260 346 W CB -0.147 28.409 29.460 -1.508 0.000 1.131 346 W HN 0.132 nan 8.180 nan 0.000 0.530 347 A N -0.569 122.181 122.820 -0.117 0.000 1.883 347 A HA -0.304 4.014 4.320 -0.004 0.000 0.217 347 A C 1.641 179.384 177.584 0.265 0.000 1.186 347 A CA 1.801 53.924 52.037 0.143 0.000 0.624 347 A CB -1.480 17.658 19.000 0.230 0.000 0.822 347 A HN 0.483 nan 8.150 nan 0.000 0.444 348 Y N 0.658 121.105 120.300 0.245 0.000 2.097 348 Y HA -0.139 4.409 4.550 -0.004 0.000 0.282 348 Y C 2.678 178.710 175.900 0.220 0.000 1.152 348 Y CA 1.534 59.811 58.100 0.295 0.000 1.136 348 Y CB -0.678 37.983 38.460 0.334 0.000 0.975 348 Y HN 0.305 nan 8.280 nan 0.000 0.498 349 A N 0.576 123.417 122.820 0.034 0.000 1.877 349 A HA -0.246 4.072 4.320 -0.004 0.000 0.216 349 A C 2.351 179.818 177.584 -0.196 0.000 1.186 349 A CA 1.532 53.427 52.037 -0.237 0.000 0.620 349 A CB -1.766 17.063 19.000 -0.285 0.000 0.822 349 A HN 0.856 nan 8.150 nan 0.000 0.443 350 W N 0.272 121.516 121.300 -0.094 0.000 2.363 350 W HA -0.221 4.438 4.660 -0.002 0.000 0.296 350 W C 2.216 178.770 176.519 0.057 0.000 1.212 350 W CA 2.137 59.529 57.345 0.078 0.000 1.260 350 W CB -0.031 29.592 29.460 0.272 0.000 1.131 350 W HN 0.529 nan 8.180 nan 0.000 0.530 351 Q N -0.610 119.182 119.800 -0.013 0.000 2.137 351 Q HA -0.158 4.180 4.340 -0.004 0.000 0.198 351 Q C 1.489 177.158 176.000 -0.552 0.000 0.960 351 Q CA 2.101 57.723 55.803 -0.301 0.000 0.847 351 Q CB -0.505 27.996 28.738 -0.395 0.000 0.915 351 Q HN 0.411 nan 8.270 nan 0.000 0.448 352 H N -2.343 116.538 119.070 -0.316 0.000 2.800 352 H HA 0.316 4.870 4.556 -0.005 0.000 0.257 352 H C 1.230 176.433 175.328 -0.208 0.000 0.967 352 H CA 0.628 56.490 56.048 -0.310 0.000 1.192 352 H CB 0.546 29.997 29.762 -0.519 0.000 1.441 352 H HN 0.110 nan 8.280 nan 0.000 0.461 353 M N 0.321 119.766 119.600 -0.258 0.000 2.567 353 M HA 0.156 4.634 4.480 -0.004 0.000 0.261 353 M C 0.019 175.978 176.300 -0.569 0.000 1.180 353 M CA 0.339 55.517 55.300 -0.202 0.000 1.143 353 M CB 1.098 33.584 32.600 -0.190 0.000 1.319 353 M HN -0.098 nan 8.290 nan 0.000 0.490 354 V N 2.382 121.784 119.914 -0.853 0.000 2.498 354 V HA 0.068 4.186 4.120 -0.004 0.000 0.279 354 V C -0.153 175.256 176.094 -1.141 0.000 1.048 354 V CA -0.605 61.073 62.300 -1.035 0.000 0.967 354 V CB 1.062 32.283 31.823 -1.004 0.000 0.988 354 V HN 0.138 nan 8.190 nan 0.000 0.473 355 D N 3.458 123.254 120.400 -1.007 0.000 2.393 355 D HA 0.092 4.730 4.640 -0.004 0.000 0.232 355 D C 1.008 176.957 176.300 -0.586 0.000 1.192 355 D CA -0.107 53.420 54.000 -0.788 0.000 0.882 355 D CB 0.468 40.867 40.800 -0.668 0.000 1.038 355 D HN 0.561 nan 8.370 nan 0.000 0.499 356 H N 2.986 121.871 119.070 -0.307 0.000 2.547 356 H HA 0.012 4.565 4.556 -0.004 0.000 0.272 356 H C 1.703 176.918 175.328 -0.188 0.000 0.989 356 H CA 0.399 56.287 56.048 -0.267 0.000 1.214 356 H CB 0.576 30.147 29.762 -0.318 0.000 1.389 356 H HN 0.455 nan 8.280 nan 0.000 0.577 357 R N -0.081 120.330 120.500 -0.148 0.000 2.066 357 R HA -0.072 4.266 4.340 -0.004 0.000 0.224 357 R C 0.815 176.895 176.300 -0.365 0.000 1.122 357 R CA 1.038 56.945 56.100 -0.322 0.000 0.974 357 R CB 0.296 30.288 30.300 -0.513 0.000 0.871 357 R HN 0.159 nan 8.270 nan 0.000 0.435 358 Y N -1.145 119.167 120.300 0.020 0.000 2.430 358 Y HA 0.396 4.943 4.550 -0.005 0.000 0.254 358 Y C 0.686 176.643 175.900 0.095 0.000 1.088 358 Y CA 0.377 58.534 58.100 0.094 0.000 1.267 358 Y CB 1.188 39.753 38.460 0.175 0.000 1.204 358 Y HN 0.329 nan 8.280 nan 0.000 0.515 359 G N 0.694 109.526 108.800 0.053 0.000 2.699 359 G HA2 0.395 4.352 3.960 -0.004 0.000 0.686 359 G HA3 0.395 4.352 3.960 -0.004 0.000 0.686 359 G C -0.150 174.580 174.900 -0.283 0.000 1.301 359 G CA -0.725 44.353 45.100 -0.036 0.000 0.816 359 G HN 1.193 nan 8.290 nan 0.000 0.595 360 A N -1.365 121.347 122.820 -0.180 0.000 3.682 360 A HA 0.205 4.523 4.320 -0.004 0.000 0.628 360 A C -0.121 177.399 177.584 -0.106 0.000 0.718 360 A CA 1.369 53.303 52.037 -0.172 0.000 0.282 360 A CB -1.081 17.495 19.000 -0.708 0.000 3.621 360 A HN 2.279 nan 8.150 nan 0.000 0.523 361 W N -1.048 120.067 121.300 -0.309 0.000 2.516 361 W HA 0.674 5.331 4.660 -0.004 0.000 0.343 361 W C 0.132 176.422 176.519 -0.382 0.000 1.094 361 W CA -0.334 56.830 57.345 -0.301 0.000 1.250 361 W CB 0.200 29.666 29.460 0.010 0.000 1.308 361 W HN 0.614 nan 8.180 nan 0.000 0.588 362 Y N 1.399 121.740 120.300 0.067 0.000 2.480 362 Y HA 0.030 4.579 4.550 -0.002 0.000 0.338 362 Y C 1.990 177.896 175.900 0.011 0.000 1.220 362 Y CA -0.237 57.860 58.100 -0.004 0.000 1.430 362 Y CB 0.232 38.686 38.460 -0.010 0.000 1.311 362 Y HN 0.460 nan 8.280 nan 0.000 0.575 363 R N 1.542 122.092 120.500 0.083 0.000 2.066 363 R HA 0.053 4.391 4.340 -0.004 0.000 0.232 363 R C -0.392 176.000 176.300 0.153 0.000 1.131 363 R CA 1.449 57.542 56.100 -0.011 0.000 0.955 363 R CB 0.021 30.290 30.300 -0.052 0.000 0.851 363 R HN 0.752 nan 8.270 nan 0.000 0.432 364 L N -2.655 118.583 121.223 0.025 0.000 2.671 364 L HA 0.542 4.880 4.340 -0.004 0.000 0.259 364 L C -1.714 175.155 176.870 -0.002 0.000 1.021 364 L CA -1.235 53.532 54.840 -0.123 0.000 0.871 364 L CB 1.786 43.452 42.059 -0.656 0.000 1.472 364 L HN -0.129 nan 8.230 nan 0.000 0.410 365 L N 0.804 122.020 121.223 -0.011 0.000 2.333 365 L HA 0.557 4.894 4.340 -0.004 0.000 0.263 365 L C -0.781 176.045 176.870 -0.074 0.000 1.014 365 L CA -0.862 53.935 54.840 -0.070 0.000 0.820 365 L CB 2.054 44.088 42.059 -0.042 0.000 1.352 365 L HN 0.837 nan 8.230 nan 0.000 0.421 366 D N 0.304 120.525 120.400 -0.298 0.000 2.414 366 D HA 0.066 4.703 4.640 -0.004 0.000 0.251 366 D C 1.191 177.438 176.300 -0.089 0.000 1.252 366 D CA 0.006 53.890 54.000 -0.193 0.000 0.999 366 D CB 0.700 41.239 40.800 -0.435 0.000 1.093 366 D HN 0.579 nan 8.370 nan 0.000 0.515 367 G N -0.995 107.781 108.800 -0.041 0.000 2.448 367 G HA2 -0.206 3.751 3.960 -0.004 0.000 0.219 367 G HA3 -0.206 3.751 3.960 -0.004 0.000 0.219 367 G C 0.805 175.654 174.900 -0.085 0.000 1.127 367 G CA 0.423 45.497 45.100 -0.044 0.000 0.766 367 G HN 0.544 nan 8.290 nan 0.000 0.552 368 D N 1.064 121.406 120.400 -0.098 0.000 2.324 368 D HA 0.032 4.669 4.640 -0.004 0.000 0.235 368 D C 0.556 176.778 176.300 -0.130 0.000 1.095 368 D CA 0.008 53.944 54.000 -0.106 0.000 0.871 368 D CB 0.016 40.760 40.800 -0.093 0.000 0.906 368 D HN 0.132 nan 8.370 nan 0.000 0.522 369 N N 0.912 119.526 118.700 -0.143 0.000 2.776 369 N HA -0.190 4.547 4.740 -0.004 0.000 0.250 369 N C -0.374 175.052 175.510 -0.139 0.000 1.112 369 N CA 0.568 53.526 53.050 -0.155 0.000 0.733 369 N CB -1.157 37.139 38.487 -0.319 0.000 1.097 369 N HN 0.411 nan 8.380 nan 0.000 0.558 370 R N 0.721 121.105 120.500 -0.194 0.000 2.474 370 R HA 0.326 4.663 4.340 -0.004 0.000 0.295 370 R C 0.491 176.592 176.300 -0.333 0.000 0.980 370 R CA -0.781 55.179 56.100 -0.234 0.000 0.934 370 R CB 1.362 31.521 30.300 -0.235 0.000 1.101 370 R HN -0.110 nan 8.270 nan 0.000 0.469 371 K N 2.148 122.367 120.400 -0.302 0.000 2.401 371 K HA -0.030 4.288 4.320 -0.004 0.000 0.278 371 K C 0.458 176.881 176.600 -0.294 0.000 1.018 371 K CA 0.412 56.515 56.287 -0.307 0.000 0.981 371 K CB 0.414 32.725 32.500 -0.315 0.000 0.933 371 K HN 0.580 nan 8.250 nan 0.000 0.477 372 Y N 1.138 121.356 120.300 -0.136 0.000 2.269 372 Y HA -0.170 4.377 4.550 -0.005 0.000 0.294 372 Y C 1.045 176.886 175.900 -0.098 0.000 1.120 372 Y CA 0.934 58.972 58.100 -0.104 0.000 1.159 372 Y CB 0.247 38.649 38.460 -0.097 0.000 1.024 372 Y HN 0.824 nan 8.280 nan 0.000 0.532 373 N N -2.557 116.169 118.700 0.045 0.000 3.387 373 N HA 0.047 4.785 4.740 -0.004 0.000 0.294 373 N C -1.187 174.300 175.510 -0.038 0.000 1.519 373 N CA -0.113 52.931 53.050 -0.011 0.000 0.875 373 N CB -0.017 38.461 38.487 -0.015 0.000 1.657 373 N HN -0.121 nan 8.380 nan 0.000 0.527 374 D N -1.615 118.759 120.400 -0.042 0.000 2.368 374 D HA 0.059 4.697 4.640 -0.004 0.000 0.218 374 D C -0.794 175.520 176.300 0.023 0.000 1.112 374 D CA 0.022 54.016 54.000 -0.010 0.000 0.834 374 D CB -0.329 40.463 40.800 -0.013 0.000 0.953 374 D HN 0.633 nan 8.370 nan 0.000 0.505 375 E N 1.301 121.503 120.200 0.002 0.000 1.892 375 E HA 0.045 4.392 4.350 -0.004 0.000 0.271 375 E C 1.069 177.781 176.600 0.187 0.000 1.146 375 E CA -0.224 56.227 56.400 0.085 0.000 1.096 375 E CB 1.020 30.721 29.700 0.002 0.000 1.155 375 E HN 0.224 nan 8.360 nan 0.000 0.458 376 K N 1.058 121.593 120.400 0.226 0.000 2.026 376 K HA -0.079 4.239 4.320 -0.004 0.000 0.208 376 K C 0.219 176.885 176.600 0.111 0.000 1.048 376 K CA 1.036 57.418 56.287 0.157 0.000 0.929 376 K CB 0.272 32.828 32.500 0.093 0.000 0.713 376 K HN 0.076 nan 8.250 nan 0.000 0.439 377 S N 2.238 118.098 115.700 0.267 0.000 2.389 377 S HA 0.324 4.792 4.470 -0.004 0.000 0.201 377 S C -2.685 172.100 174.600 0.308 0.000 1.422 377 S CA -1.281 57.063 58.200 0.240 0.000 1.216 377 S CB 1.853 65.263 63.200 0.350 0.000 1.130 377 S HN 0.186 nan 8.310 nan 0.000 0.465 378 P HA 0.334 nan 4.420 nan 0.000 0.277 378 P C -0.304 176.804 177.300 -0.319 0.000 1.276 378 P CA -0.575 62.541 63.100 0.028 0.000 0.788 378 P CB 0.370 32.191 31.700 0.202 0.000 1.114 379 A N -0.127 122.192 122.820 -0.835 0.000 2.567 379 A HA 0.370 4.687 4.320 -0.004 0.000 0.240 379 A C 1.472 178.800 177.584 -0.426 0.000 1.053 379 A CA 1.127 52.789 52.037 -0.624 0.000 0.755 379 A CB -1.781 16.943 19.000 -0.459 0.000 0.978 379 A HN 0.883 nan 8.150 nan 0.000 0.507 380 G N 1.366 109.889 108.800 -0.460 0.000 2.308 380 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.221 380 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.221 380 G C 0.400 175.122 174.900 -0.296 0.000 1.032 380 G CA 0.565 45.406 45.100 -0.430 0.000 0.623 380 G HN 1.127 nan 8.290 nan 0.000 0.506 381 K N 1.302 121.575 120.400 -0.210 0.000 2.240 381 K HA 0.610 4.928 4.320 -0.004 0.000 0.271 381 K C 1.004 177.452 176.600 -0.252 0.000 1.018 381 K CA 0.301 56.512 56.287 -0.126 0.000 0.874 381 K CB 0.976 33.397 32.500 -0.131 0.000 1.098 381 K HN 0.311 nan 8.250 nan 0.000 0.458 382 T N -0.205 114.121 114.554 -0.379 0.000 3.111 382 T HA 0.178 4.525 4.350 -0.004 0.000 0.284 382 T C -0.156 174.207 174.700 -0.562 0.000 0.983 382 T CA -0.004 61.602 62.100 -0.824 0.000 0.900 382 T CB -0.285 67.717 68.868 -1.444 0.000 1.132 382 T HN 0.827 nan 8.240 nan 0.000 0.531 383 D N 0.229 120.556 120.400 -0.123 0.000 2.983 383 D HA -0.274 4.364 4.640 -0.004 0.000 0.225 383 D C 0.453 176.768 176.300 0.024 0.000 1.174 383 D CA 1.016 55.035 54.000 0.031 0.000 0.831 383 D CB -1.846 39.015 40.800 0.100 0.000 1.104 383 D HN 0.749 nan 8.370 nan 0.000 0.421 384 Y N 0.124 120.332 120.300 -0.154 0.000 2.151 384 Y HA -0.334 4.213 4.550 -0.004 0.000 0.284 384 Y C 2.138 177.968 175.900 -0.116 0.000 1.166 384 Y CA 2.053 60.059 58.100 -0.157 0.000 1.163 384 Y CB -0.189 38.015 38.460 -0.427 0.000 0.974 384 Y HN 0.358 nan 8.280 nan 0.000 0.511 385 H N -0.311 118.528 119.070 -0.385 0.000 2.389 385 H HA -0.087 4.466 4.556 -0.004 0.000 0.299 385 H C 2.364 177.508 175.328 -0.307 0.000 1.081 385 H CA 2.142 57.894 56.048 -0.493 0.000 1.345 385 H CB -0.453 29.142 29.762 -0.278 0.000 1.393 385 H HN 0.623 nan 8.280 nan 0.000 0.520 386 T N -1.563 112.922 114.554 -0.115 0.000 2.852 386 T HA -0.051 4.297 4.350 -0.004 0.000 0.256 386 T C 2.249 176.967 174.700 0.030 0.000 1.038 386 T CA 0.597 62.534 62.100 -0.271 0.000 1.141 386 T CB -0.311 68.086 68.868 -0.786 0.000 0.869 386 T HN 0.090 nan 8.240 nan 0.000 0.439 387 M N 1.244 120.886 119.600 0.070 0.000 2.117 387 M HA 0.078 4.556 4.480 -0.004 0.000 0.262 387 M C 2.799 179.230 176.300 0.218 0.000 1.065 387 M CA 1.772 57.145 55.300 0.122 0.000 1.114 387 M CB -0.868 31.817 32.600 0.141 0.000 1.361 387 M HN 0.549 nan 8.290 nan 0.000 0.408 388 G N 0.130 109.098 108.800 0.280 0.000 2.440 388 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.218 388 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.218 388 G C 1.620 176.651 174.900 0.218 0.000 1.154 388 G CA 1.093 46.399 45.100 0.343 0.000 0.767 388 G HN 0.546 nan 8.290 nan 0.000 0.552 389 A N -0.050 122.842 122.820 0.119 0.000 1.908 389 A HA -0.102 4.216 4.320 -0.004 0.000 0.218 389 A C 2.601 180.350 177.584 0.276 0.000 1.181 389 A CA 1.866 54.002 52.037 0.165 0.000 0.627 389 A CB -1.003 18.060 19.000 0.104 0.000 0.818 389 A HN 0.436 nan 8.150 nan 0.000 0.445 390 C N -1.431 118.048 119.300 0.298 0.000 2.446 390 C HA -0.056 4.402 4.460 -0.004 0.000 0.277 390 C C 2.586 177.690 174.990 0.191 0.000 1.275 390 C CA 0.869 60.081 59.018 0.324 0.000 1.727 390 C CB -1.522 26.398 27.740 0.300 0.000 2.010 390 C HN 0.653 nan 8.230 nan 0.000 0.486 391 H N 0.398 119.588 119.070 0.199 0.000 2.387 391 H HA -0.117 4.437 4.556 -0.004 0.000 0.299 391 H C 2.169 177.572 175.328 0.126 0.000 1.090 391 H CA 1.878 57.997 56.048 0.119 0.000 1.332 391 H CB -0.351 29.455 29.762 0.073 0.000 1.386 391 H HN 0.458 nan 8.280 nan 0.000 0.516 392 E N 0.903 121.269 120.200 0.276 0.000 2.072 392 E HA -0.089 4.259 4.350 -0.004 0.000 0.191 392 E C 2.389 179.101 176.600 0.187 0.000 0.985 392 E CA 0.781 57.300 56.400 0.199 0.000 0.801 392 E CB -0.226 29.575 29.700 0.167 0.000 0.750 392 E HN 0.134 nan 8.360 nan 0.000 0.452 393 V N 0.762 120.824 119.914 0.246 0.000 2.490 393 V HA -0.212 3.905 4.120 -0.004 0.000 0.250 393 V C 2.387 178.612 176.094 0.218 0.000 1.061 393 V CA 1.388 63.849 62.300 0.269 0.000 1.064 393 V CB -0.502 31.582 31.823 0.434 0.000 0.670 393 V HN 0.283 nan 8.190 nan 0.000 0.461 394 L N 0.419 121.759 121.223 0.194 0.000 2.265 394 L HA -0.144 4.194 4.340 -0.004 0.000 0.215 394 L C 2.216 179.139 176.870 0.089 0.000 1.117 394 L CA 1.033 55.950 54.840 0.128 0.000 0.782 394 L CB -0.626 41.490 42.059 0.094 0.000 0.914 394 L HN 0.395 nan 8.230 nan 0.000 0.441 395 N N -0.326 118.433 118.700 0.099 0.000 2.520 395 N HA -0.092 4.645 4.740 -0.004 0.000 0.185 395 N C 1.368 176.918 175.510 0.066 0.000 1.068 395 N CA 1.389 54.479 53.050 0.068 0.000 0.911 395 N CB 0.237 38.763 38.487 0.064 0.000 0.961 395 N HN 0.389 nan 8.380 nan 0.000 0.446 396 V N -2.821 117.151 119.914 0.096 0.000 3.432 396 V HA 0.317 4.435 4.120 -0.004 0.000 0.298 396 V C 0.463 176.652 176.094 0.159 0.000 1.464 396 V CA -0.400 61.965 62.300 0.109 0.000 1.046 396 V CB -0.096 31.784 31.823 0.094 0.000 0.887 396 V HN -0.074 nan 8.190 nan 0.000 0.441 397 V N -4.084 115.923 119.914 0.154 0.000 3.113 397 V HA 0.602 4.720 4.120 -0.004 0.000 0.316 397 V C -0.201 175.999 176.094 0.176 0.000 1.125 397 V CA -1.220 61.184 62.300 0.173 0.000 1.026 397 V CB 1.960 33.880 31.823 0.163 0.000 1.080 397 V HN 0.539 nan 8.190 nan 0.000 0.444 398 W N 3.375 124.693 121.300 0.031 0.000 2.253 398 W HA 0.524 5.181 4.660 -0.004 0.000 0.322 398 W C -0.239 176.296 176.519 0.026 0.000 1.342 398 W CA 0.634 57.992 57.345 0.021 0.000 1.218 398 W CB 1.232 30.696 29.460 0.006 0.000 1.205 398 W HN 1.050 nan 8.180 nan 0.000 0.551 399 T N 0.000 114.048 114.554 -0.843 0.000 3.816 399 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 399 T CA 0.000 61.703 62.100 -0.661 0.000 1.349 399 T CB 0.000 68.654 68.868 -0.357 0.000 0.612 399 T HN 0.000 nan 8.240 nan 0.000 0.658