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 4cms_1_A DATA FIRST_RESID -2 DATA SEQUENCE GEXVASVPLT NYLDSQYFGK IYLGTPPQEF TVLFDTGSSD FWVPSIYcKS DATA SEQUENCE NAcKNHQRFD PRKSSTFQNL GKPLSIHYGT GSMQGILGYD TVTVSNIVDI DATA SEQUENCE QQTVGLSTQE PGDVFTYAEF DGILGMAYPS LASEYSIPVF DNMMNRHLVA DATA SEQUENCE QDLFSVYMDR NGXQESMLTL GAIDPSYYTG SLHWVPVTVQ QYWQFTVDSV DATA SEQUENCE TISGVVVAcE GGcQAILDTG TSKLVGPSSD ILNIQQAIGA TQNQYGEFDI DATA SEQUENCE DcDNLSYMPT VVFEINGKMY PLTPSAYTSQ DQGFcTSGFQ SEXXXXXXXQ DATA SEQUENCE KWILGDVFIR EYYSVFDRAN NLVGLAKAI 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -2 G C 0.000 174.937 174.900 0.062 0.000 0.946 -2 G CA 0.000 45.141 45.100 0.068 0.000 0.502 2 A N 4.464 127.343 122.820 0.098 0.000 2.330 2 A HA 0.942 5.262 4.320 0.000 0.000 0.327 2 A C -0.001 177.627 177.584 0.072 0.000 1.155 2 A CA -0.403 51.683 52.037 0.082 0.000 0.803 2 A CB 1.907 20.956 19.000 0.081 0.000 1.208 2 A HN 1.335 nan 8.150 nan 0.000 0.477 3 S N 0.597 116.338 115.700 0.069 0.000 2.451 3 S HA 0.517 4.987 4.470 0.000 0.000 0.301 3 S C -0.549 174.070 174.600 0.032 0.000 1.116 3 S CA -0.387 57.849 58.200 0.061 0.000 1.093 3 S CB 1.207 64.460 63.200 0.088 0.000 1.017 3 S HN 0.576 nan 8.310 nan 0.000 0.482 4 V N 6.505 126.396 119.914 -0.037 0.000 2.304 4 V HA 0.313 4.433 4.120 0.000 0.000 0.278 4 V C -2.392 173.671 176.094 -0.052 0.000 1.018 4 V CA -2.237 60.026 62.300 -0.062 0.000 0.814 4 V CB 1.004 32.693 31.823 -0.224 0.000 1.021 4 V HN 0.629 nan 8.190 nan 0.000 0.440 5 P HA 0.060 nan 4.420 nan 0.000 0.260 5 P C -0.393 176.943 177.300 0.059 0.000 1.185 5 P CA 0.438 63.572 63.100 0.055 0.000 0.763 5 P CB 0.376 32.126 31.700 0.084 0.000 0.776 6 L N 3.169 124.417 121.223 0.041 0.000 2.357 6 L HA 0.442 4.782 4.340 0.000 0.000 0.273 6 L C 0.963 177.856 176.870 0.039 0.000 1.080 6 L CA -0.146 54.734 54.840 0.066 0.000 0.803 6 L CB 0.858 42.964 42.059 0.078 0.000 1.174 6 L HN 0.251 nan 8.230 nan 0.000 0.443 7 T N 0.895 115.417 114.554 -0.052 0.000 2.885 7 T HA 0.328 4.678 4.350 0.000 0.000 0.285 7 T C -0.523 173.823 174.700 -0.590 0.000 1.019 7 T CA -0.742 61.245 62.100 -0.188 0.000 1.010 7 T CB 1.274 70.119 68.868 -0.038 0.000 1.022 7 T HN 0.720 nan 8.240 nan 0.000 0.466 8 N N 0.718 119.120 118.700 -0.496 0.000 2.424 8 N HA 0.263 5.003 4.740 0.000 0.000 0.271 8 N C -1.012 174.218 175.510 -0.467 0.000 0.985 8 N CA -0.815 51.769 53.050 -0.777 0.000 0.921 8 N CB 0.707 38.423 38.487 -1.284 0.000 1.149 8 N HN 0.544 nan 8.380 nan 0.000 0.492 9 Y N 5.073 125.057 120.300 -0.527 0.000 2.570 9 Y HA 0.226 4.776 4.550 -0.000 0.000 0.336 9 Y C 0.630 176.484 175.900 -0.076 0.000 1.284 9 Y CA -0.466 57.643 58.100 0.015 0.000 1.761 9 Y CB -0.476 38.274 38.460 0.484 0.000 1.724 9 Y HN 0.795 nan 8.280 nan 0.000 0.455 10 L N 3.740 124.657 121.223 -0.510 0.000 4.089 10 L HA -0.410 3.930 4.340 0.000 0.000 0.408 10 L C 0.361 177.048 176.870 -0.304 0.000 1.184 10 L CA 1.139 55.714 54.840 -0.442 0.000 0.947 10 L CB -0.818 40.907 42.059 -0.556 0.000 2.066 10 L HN 0.719 nan 8.230 nan 0.000 0.851 11 D N -2.674 117.500 120.400 -0.377 0.000 2.619 11 D HA -0.145 4.495 4.640 0.000 0.000 0.181 11 D C 1.057 177.348 176.300 -0.015 0.000 0.913 11 D CA 1.387 55.296 54.000 -0.151 0.000 0.996 11 D CB -0.975 39.782 40.800 -0.070 0.000 1.043 11 D HN 0.472 nan 8.370 nan 0.000 0.466 12 S N -0.951 114.707 115.700 -0.070 0.000 2.527 12 S HA 0.183 4.653 4.470 0.000 0.000 0.227 12 S C 0.477 175.211 174.600 0.224 0.000 1.059 12 S CA 0.045 58.311 58.200 0.110 0.000 0.919 12 S CB 0.956 64.234 63.200 0.130 0.000 0.805 12 S HN 0.239 nan 8.310 nan 0.000 0.500 13 Q N 0.344 120.228 119.800 0.140 0.000 2.292 13 Q HA 0.433 4.773 4.340 0.000 0.000 0.270 13 Q C -1.934 173.976 176.000 -0.149 0.000 1.024 13 Q CA -0.325 55.671 55.803 0.322 0.000 0.768 13 Q CB 1.839 31.042 28.738 0.775 0.000 1.250 13 Q HN 0.324 nan 8.270 nan 0.000 0.447 14 Y N 2.942 123.260 120.300 0.029 0.000 2.356 14 Y HA 0.422 4.972 4.550 0.000 0.000 0.334 14 Y C -0.510 175.400 175.900 0.017 0.000 0.958 14 Y CA -0.885 57.120 58.100 -0.158 0.000 1.196 14 Y CB 0.524 38.934 38.460 -0.084 0.000 1.137 14 Y HN 0.470 nan 8.280 nan 0.000 0.485 15 F N 0.010 120.118 119.950 0.263 0.000 2.598 15 F HA 1.046 5.573 4.527 -0.000 0.000 0.327 15 F C 0.156 176.132 175.800 0.294 0.000 1.057 15 F CA -1.824 56.322 58.000 0.244 0.000 0.957 15 F CB 1.359 40.472 39.000 0.188 0.000 1.278 15 F HN 0.479 nan 8.300 nan 0.000 0.484 16 G N 0.529 109.695 108.800 0.611 0.000 2.695 16 G HA2 0.572 4.532 3.960 0.000 0.000 0.290 16 G HA3 0.572 4.532 3.960 0.000 0.000 0.290 16 G C -2.093 173.011 174.900 0.340 0.000 1.410 16 G CA -1.254 44.178 45.100 0.552 0.000 0.844 16 G HN 0.553 nan 8.290 nan 0.000 0.478 17 K N -0.489 120.051 120.400 0.234 0.000 2.130 17 K HA 0.710 5.030 4.320 0.000 0.000 0.268 17 K C -0.122 176.472 176.600 -0.010 0.000 0.983 17 K CA -0.390 55.921 56.287 0.040 0.000 0.893 17 K CB 1.526 34.023 32.500 -0.004 0.000 1.066 17 K HN 0.609 nan 8.250 nan 0.000 0.450 18 I N -1.914 118.525 120.570 -0.218 0.000 2.994 18 I HA 0.544 4.714 4.170 0.000 0.000 0.306 18 I C -1.437 174.331 176.117 -0.581 0.000 1.195 18 I CA -0.978 60.205 61.300 -0.195 0.000 1.001 18 I CB 1.626 39.604 38.000 -0.037 0.000 1.244 18 I HN 0.377 nan 8.210 nan 0.000 0.437 19 Y N 3.437 123.843 120.300 0.177 0.000 2.429 19 Y HA 0.775 5.325 4.550 0.000 0.000 0.342 19 Y C -0.833 175.221 175.900 0.256 0.000 1.004 19 Y CA -0.917 57.300 58.100 0.196 0.000 1.075 19 Y CB 2.011 40.549 38.460 0.131 0.000 1.214 19 Y HN 0.475 nan 8.280 nan 0.000 0.455 20 L N 2.324 123.815 121.223 0.446 0.000 2.356 20 L HA 0.868 5.208 4.340 0.000 0.000 0.277 20 L C 0.016 177.160 176.870 0.457 0.000 0.996 20 L CA 0.025 55.072 54.840 0.345 0.000 0.822 20 L CB 1.124 43.269 42.059 0.143 0.000 1.256 20 L HN 0.813 nan 8.230 nan 0.000 0.413 21 G N 2.880 111.907 108.800 0.378 0.000 2.655 21 G HA2 -0.034 3.926 3.960 0.000 0.000 0.680 21 G HA3 -0.034 3.926 3.960 0.000 0.000 0.680 21 G C -0.778 174.295 174.900 0.288 0.000 1.302 21 G CA -0.421 44.938 45.100 0.431 0.000 0.872 21 G HN 0.728 nan 8.290 nan 0.000 0.540 22 T N 3.101 117.797 114.554 0.235 0.000 3.009 22 T HA 0.630 4.980 4.350 0.000 0.000 0.346 22 T C -2.384 172.384 174.700 0.114 0.000 1.092 22 T CA -0.525 61.668 62.100 0.155 0.000 1.080 22 T CB 2.284 71.232 68.868 0.134 0.000 1.037 22 T HN 0.657 nan 8.240 nan 0.000 0.487 23 P HA 0.404 nan 4.420 nan 0.000 0.276 23 P C -2.885 174.492 177.300 0.128 0.000 1.252 23 P CA -1.999 61.153 63.100 0.086 0.000 0.802 23 P CB -0.212 31.517 31.700 0.048 0.000 1.035 24 P HA 0.248 nan 4.420 nan 0.000 0.281 24 P C -0.609 176.851 177.300 0.266 0.000 1.252 24 P CA 0.051 63.292 63.100 0.235 0.000 0.778 24 P CB 0.536 32.333 31.700 0.161 0.000 0.895 25 Q N 1.061 121.058 119.800 0.327 0.000 2.230 25 Q HA 0.309 4.649 4.340 0.000 0.000 0.253 25 Q C -0.079 175.890 176.000 -0.052 0.000 0.919 25 Q CA -0.525 55.371 55.803 0.155 0.000 0.908 25 Q CB 1.797 30.674 28.738 0.231 0.000 1.245 25 Q HN 0.432 nan 8.270 nan 0.000 0.437 26 E N 2.601 122.585 120.200 -0.360 0.000 2.156 26 E HA 0.350 4.700 4.350 0.000 0.000 0.279 26 E C -1.402 174.664 176.600 -0.889 0.000 0.965 26 E CA -0.351 55.747 56.400 -0.503 0.000 0.789 26 E CB 0.692 30.276 29.700 -0.194 0.000 1.098 26 E HN 0.366 nan 8.360 nan 0.000 0.397 27 F N 0.909 120.745 119.950 -0.190 0.000 2.561 27 F HA 0.335 4.861 4.527 -0.000 0.000 0.321 27 F C 0.336 176.045 175.800 -0.152 0.000 1.065 27 F CA -0.708 57.215 58.000 -0.128 0.000 0.934 27 F CB 2.277 41.207 39.000 -0.116 0.000 1.215 27 F HN 0.148 nan 8.300 nan 0.000 0.471 28 T N 2.707 117.294 114.554 0.056 0.000 2.758 28 T HA 0.550 4.900 4.350 0.000 0.000 0.285 28 T C -0.786 173.890 174.700 -0.041 0.000 0.981 28 T CA -0.595 61.513 62.100 0.012 0.000 0.965 28 T CB 0.804 69.642 68.868 -0.049 0.000 0.927 28 T HN 0.481 nan 8.240 nan 0.000 0.448 29 V N 2.868 122.704 119.914 -0.130 0.000 2.459 29 V HA 0.706 4.827 4.120 0.000 0.000 0.295 29 V C -0.330 175.522 176.094 -0.403 0.000 1.029 29 V CA -1.275 60.791 62.300 -0.391 0.000 0.874 29 V CB 1.282 32.743 31.823 -0.603 0.000 0.985 29 V HN 0.695 nan 8.190 nan 0.000 0.438 30 L N 5.833 126.740 121.223 -0.527 0.000 2.278 30 L HA 0.558 4.899 4.340 0.000 0.000 0.287 30 L C -0.457 176.169 176.870 -0.407 0.000 1.072 30 L CA 0.087 54.700 54.840 -0.378 0.000 0.819 30 L CB -0.030 41.505 42.059 -0.873 0.000 1.176 30 L HN 0.611 nan 8.230 nan 0.000 0.435 31 F N 4.034 123.902 119.950 -0.138 0.000 2.466 31 F HA 0.213 4.740 4.527 -0.000 0.000 0.363 31 F C 0.505 176.215 175.800 -0.149 0.000 1.109 31 F CA -0.112 57.782 58.000 -0.176 0.000 1.161 31 F CB 0.330 39.219 39.000 -0.185 0.000 1.117 31 F HN 0.488 nan 8.300 nan 0.000 0.539 32 D N 2.435 122.822 120.400 -0.020 0.000 2.446 32 D HA 0.088 4.728 4.640 0.000 0.000 0.251 32 D C 1.068 177.389 176.300 0.036 0.000 1.137 32 D CA -0.417 53.589 54.000 0.011 0.000 0.890 32 D CB 0.904 41.704 40.800 0.001 0.000 1.071 32 D HN 0.549 nan 8.370 nan 0.000 0.528 33 T N -0.238 114.334 114.554 0.028 0.000 3.051 33 T HA -0.005 4.345 4.350 0.000 0.000 0.269 33 T C 1.665 176.551 174.700 0.310 0.000 1.127 33 T CA 0.661 62.827 62.100 0.110 0.000 1.107 33 T CB -0.027 68.785 68.868 -0.093 0.000 0.898 33 T HN 0.298 nan 8.240 nan 0.000 0.517 34 G N 0.780 109.742 108.800 0.270 0.000 3.088 34 G HA2 0.391 4.351 3.960 0.000 0.000 0.212 34 G HA3 0.391 4.351 3.960 0.000 0.000 0.212 34 G C 0.327 175.413 174.900 0.311 0.000 1.173 34 G CA 0.147 45.471 45.100 0.373 0.000 0.779 34 G HN 0.863 nan 8.290 nan 0.000 0.540 35 S N -2.278 113.538 115.700 0.195 0.000 2.588 35 S HA 0.558 5.028 4.470 0.000 0.000 0.269 35 S C 0.105 174.759 174.600 0.090 0.000 1.157 35 S CA -0.114 58.163 58.200 0.129 0.000 0.824 35 S CB 1.655 64.961 63.200 0.175 0.000 1.126 35 S HN -0.075 nan 8.310 nan 0.000 0.464 36 S N 0.150 115.892 115.700 0.070 0.000 2.540 36 S HA 0.331 4.801 4.470 0.000 0.000 0.222 36 S C -0.484 174.166 174.600 0.084 0.000 1.008 36 S CA -0.257 57.981 58.200 0.062 0.000 0.939 36 S CB -0.072 63.153 63.200 0.041 0.000 0.865 36 S HN 0.714 nan 8.310 nan 0.000 0.499 37 D N 1.036 121.510 120.400 0.123 0.000 2.229 37 D HA 0.412 5.052 4.640 0.000 0.000 0.249 37 D C -1.040 175.406 176.300 0.243 0.000 1.027 37 D CA -0.324 53.783 54.000 0.179 0.000 0.923 37 D CB 1.112 42.034 40.800 0.203 0.000 1.174 37 D HN 0.234 nan 8.370 nan 0.000 0.443 38 F N 2.998 122.975 119.950 0.044 0.000 2.507 38 F HA 0.585 5.112 4.527 0.000 0.000 0.325 38 F C -1.100 174.692 175.800 -0.013 0.000 1.116 38 F CA -0.613 57.330 58.000 -0.095 0.000 0.930 38 F CB 1.273 40.207 39.000 -0.110 0.000 1.146 38 F HN 0.373 nan 8.300 nan 0.000 0.447 39 W N 5.698 126.740 121.300 -0.429 0.000 2.989 39 W HA 0.627 5.287 4.660 0.000 0.000 0.344 39 W C -2.318 173.824 176.519 -0.627 0.000 1.233 39 W CA -1.183 55.751 57.345 -0.686 0.000 1.187 39 W CB 0.531 29.756 29.460 -0.392 0.000 1.443 39 W HN 0.607 nan 8.180 nan 0.000 0.573 40 V N -2.262 117.473 119.914 -0.299 0.000 3.114 40 V HA 0.719 4.839 4.120 0.000 0.000 0.308 40 V C -2.951 173.083 176.094 -0.099 0.000 1.168 40 V CA -2.925 59.123 62.300 -0.420 0.000 1.015 40 V CB 1.745 32.941 31.823 -1.046 0.000 1.050 40 V HN 0.315 nan 8.190 nan 0.000 0.433 41 P HA 0.363 nan 4.420 nan 0.000 0.275 41 P C -0.479 176.827 177.300 0.010 0.000 1.228 41 P CA 0.179 63.280 63.100 0.002 0.000 0.786 41 P CB 0.892 32.614 31.700 0.036 0.000 0.927 42 S N 1.754 117.474 115.700 0.032 0.000 2.621 42 S HA 0.377 4.847 4.470 0.000 0.000 0.302 42 S C 1.260 175.842 174.600 -0.030 0.000 1.093 42 S CA -0.833 57.401 58.200 0.056 0.000 1.017 42 S CB 0.464 63.742 63.200 0.130 0.000 1.077 42 S HN 0.474 nan 8.310 nan 0.000 0.517 43 I N -0.890 119.570 120.570 -0.183 0.000 2.916 43 I HA -0.018 4.152 4.170 0.000 0.000 0.267 43 I C 0.910 176.836 176.117 -0.319 0.000 1.263 43 I CA 0.782 61.911 61.300 -0.285 0.000 1.471 43 I CB -0.766 36.984 38.000 -0.416 0.000 1.089 43 I HN 0.684 nan 8.210 nan 0.000 0.468 44 Y N 0.759 121.028 120.300 -0.051 0.000 2.578 44 Y HA 0.156 4.706 4.550 -0.000 0.000 0.297 44 Y C 1.586 177.457 175.900 -0.048 0.000 1.176 44 Y CA -0.411 57.661 58.100 -0.048 0.000 1.315 44 Y CB -0.826 37.607 38.460 -0.045 0.000 1.031 44 Y HN 0.283 nan 8.280 nan 0.000 0.524 45 c N 2.681 121.318 118.600 0.062 0.000 2.394 45 c HA 0.227 4.797 4.570 0.000 0.000 0.362 45 c C 1.066 175.155 174.090 -0.001 0.000 1.268 45 c CA -0.599 55.737 56.329 0.012 0.000 1.828 45 c CB -0.524 41.976 42.510 -0.017 0.000 2.442 45 c HN 0.518 nan 8.230 nan 0.000 0.549 46 K N 3.487 123.887 120.400 -0.000 0.000 2.414 46 K HA 0.122 4.442 4.320 0.000 0.000 0.204 46 K C 0.640 177.237 176.600 -0.006 0.000 1.026 46 K CA -0.111 56.173 56.287 -0.005 0.000 1.108 46 K CB 0.441 32.940 32.500 -0.001 0.000 0.855 46 K HN 0.597 nan 8.250 nan 0.000 0.517 47 S N 1.782 117.479 115.700 -0.006 0.000 2.558 47 S HA -0.012 4.458 4.470 0.000 0.000 0.287 47 S C 0.931 175.531 174.600 0.001 0.000 1.321 47 S CA -0.061 58.139 58.200 0.001 0.000 1.048 47 S CB 0.424 63.626 63.200 0.003 0.000 0.844 47 S HN 0.346 nan 8.310 nan 0.000 0.512 48 N N 1.434 120.134 118.700 0.000 0.000 2.381 48 N HA -0.104 4.636 4.740 0.000 0.000 0.182 48 N C 1.823 177.313 175.510 -0.034 0.000 1.025 48 N CA 0.728 53.764 53.050 -0.024 0.000 0.888 48 N CB -0.160 38.310 38.487 -0.028 0.000 0.965 48 N HN 0.668 nan 8.380 nan 0.000 0.438 49 A N 0.495 123.323 122.820 0.013 0.000 1.930 49 A HA -0.121 4.199 4.320 0.000 0.000 0.217 49 A C 2.373 180.059 177.584 0.170 0.000 1.175 49 A CA 0.855 52.942 52.037 0.083 0.000 0.627 49 A CB -0.772 18.324 19.000 0.160 0.000 0.815 49 A HN 0.428 nan 8.150 nan 0.000 0.443 50 c N -0.403 118.244 118.600 0.077 0.000 2.453 50 c HA -0.060 4.510 4.570 0.000 0.000 0.277 50 c C 2.666 176.783 174.090 0.046 0.000 1.262 50 c CA 1.218 57.586 56.329 0.065 0.000 1.718 50 c CB -0.959 41.559 42.510 0.013 0.000 2.031 50 c HN 0.596 nan 8.230 nan 0.000 0.480 51 K N 0.737 121.137 120.400 -0.000 0.000 2.147 51 K HA -0.145 4.176 4.320 0.000 0.000 0.205 51 K C 1.438 177.992 176.600 -0.076 0.000 1.049 51 K CA 1.329 57.596 56.287 -0.034 0.000 0.936 51 K CB -0.360 32.116 32.500 -0.040 0.000 0.722 51 K HN 0.386 nan 8.250 nan 0.000 0.446 52 N N 0.243 118.868 118.700 -0.125 0.000 2.461 52 N HA -0.020 4.720 4.740 0.000 0.000 0.188 52 N C -0.392 174.838 175.510 -0.466 0.000 1.134 52 N CA 0.469 53.339 53.050 -0.300 0.000 0.878 52 N CB 0.229 38.465 38.487 -0.417 0.000 0.972 52 N HN 0.223 nan 8.380 nan 0.000 0.456 53 H N -1.795 117.231 119.070 -0.075 0.000 3.048 53 H HA 0.380 4.936 4.556 0.000 0.000 0.296 53 H C -0.702 174.621 175.328 -0.008 0.000 1.508 53 H CA -0.799 55.215 56.048 -0.056 0.000 1.250 53 H CB 0.596 30.329 29.762 -0.048 0.000 1.896 53 H HN -0.195 nan 8.280 nan 0.000 0.604 54 Q N 1.599 121.526 119.800 0.212 0.000 2.296 54 Q HA 0.227 4.567 4.340 0.000 0.000 0.262 54 Q C -0.581 175.629 176.000 0.349 0.000 0.981 54 Q CA 0.251 56.165 55.803 0.185 0.000 0.905 54 Q CB 0.645 29.460 28.738 0.128 0.000 1.186 54 Q HN 0.408 nan 8.270 nan 0.000 0.399 55 R N 2.578 123.236 120.500 0.263 0.000 2.338 55 R HA 0.303 4.643 4.340 0.000 0.000 0.317 55 R C -0.298 176.202 176.300 0.333 0.000 0.968 55 R CA -0.606 55.639 56.100 0.242 0.000 0.849 55 R CB 1.193 31.533 30.300 0.066 0.000 1.128 55 R HN 0.490 nan 8.270 nan 0.000 0.448 56 F N 2.891 122.944 119.950 0.173 0.000 2.541 56 F HA -0.036 4.491 4.527 -0.000 0.000 0.378 56 F C 0.425 176.195 175.800 -0.050 0.000 1.068 56 F CA 0.135 58.220 58.000 0.141 0.000 1.199 56 F CB 0.539 39.467 39.000 -0.119 0.000 1.091 56 F HN 0.375 nan 8.300 nan 0.000 0.555 57 D N 9.158 129.145 120.400 -0.688 0.000 2.485 57 D HA 0.235 4.875 4.640 0.000 0.000 0.221 57 D C -1.773 173.927 176.300 -0.999 0.000 1.112 57 D CA -2.384 51.213 54.000 -0.672 0.000 0.911 57 D CB 1.246 41.817 40.800 -0.382 0.000 1.019 57 D HN 0.233 nan 8.370 nan 0.000 0.516 58 P HA -0.064 nan 4.420 nan 0.000 0.225 58 P C 0.948 178.043 177.300 -0.342 0.000 1.148 58 P CA 0.582 63.182 63.100 -0.834 0.000 0.779 58 P CB 0.255 31.330 31.700 -1.041 0.000 0.780 59 R N 0.030 120.367 120.500 -0.272 0.000 2.316 59 R HA 0.033 4.373 4.340 0.000 0.000 0.202 59 R C 1.706 177.938 176.300 -0.113 0.000 1.029 59 R CA 0.751 56.775 56.100 -0.127 0.000 1.018 59 R CB -0.303 29.924 30.300 -0.122 0.000 0.888 59 R HN 0.260 nan 8.270 nan 0.000 0.471 60 K N -0.041 120.250 120.400 -0.181 0.000 2.358 60 K HA 0.108 4.428 4.320 0.000 0.000 0.200 60 K C 0.057 176.632 176.600 -0.042 0.000 1.030 60 K CA 0.002 56.223 56.287 -0.111 0.000 1.097 60 K CB 1.094 33.508 32.500 -0.142 0.000 0.862 60 K HN -0.107 nan 8.250 nan 0.000 0.534 61 S N 0.834 116.528 115.700 -0.011 0.000 2.640 61 S HA 0.093 4.563 4.470 0.000 0.000 0.320 61 S C 0.986 175.686 174.600 0.167 0.000 1.097 61 S CA -0.640 57.632 58.200 0.120 0.000 1.092 61 S CB 1.223 64.572 63.200 0.249 0.000 0.988 61 S HN 0.267 nan 8.310 nan 0.000 0.470 62 S N 3.308 119.088 115.700 0.133 0.000 2.440 62 S HA -0.139 4.331 4.470 0.000 0.000 0.238 62 S C 1.436 176.126 174.600 0.149 0.000 1.010 62 S CA 1.669 59.942 58.200 0.122 0.000 0.972 62 S CB -0.957 62.294 63.200 0.085 0.000 0.774 62 S HN 0.874 nan 8.310 nan 0.000 0.501 63 T N -1.909 112.765 114.554 0.199 0.000 3.060 63 T HA 0.323 4.673 4.350 0.000 0.000 0.249 63 T C 0.223 175.061 174.700 0.229 0.000 1.079 63 T CA -0.618 61.592 62.100 0.183 0.000 1.013 63 T CB -0.583 68.386 68.868 0.167 0.000 0.975 63 T HN 0.396 nan 8.240 nan 0.000 0.518 64 F N 2.767 122.818 119.950 0.169 0.000 2.518 64 F HA 0.370 4.897 4.527 0.000 0.000 0.359 64 F C 0.356 176.253 175.800 0.161 0.000 1.118 64 F CA -0.353 57.770 58.000 0.205 0.000 1.287 64 F CB 0.613 39.757 39.000 0.240 0.000 1.132 64 F HN 0.082 nan 8.300 nan 0.000 0.587 65 Q N 5.476 124.534 119.800 -1.237 0.000 2.526 65 Q HA 0.171 4.511 4.340 0.000 0.000 0.238 65 Q C -1.623 173.792 176.000 -0.974 0.000 0.866 65 Q CA -0.923 54.364 55.803 -0.861 0.000 0.801 65 Q CB 0.811 29.405 28.738 -0.239 0.000 1.380 65 Q HN 0.748 nan 8.270 nan 0.000 0.446 66 N N 3.366 121.625 118.700 -0.735 0.000 2.492 66 N HA 0.025 4.765 4.740 0.000 0.000 0.262 66 N C 0.074 175.460 175.510 -0.206 0.000 1.202 66 N CA -0.048 52.822 53.050 -0.300 0.000 0.926 66 N CB 0.948 39.443 38.487 0.014 0.000 1.078 66 N HN 0.692 nan 8.380 nan 0.000 0.454 67 L N 2.877 123.981 121.223 -0.198 0.000 2.416 67 L HA 0.286 4.626 4.340 0.000 0.000 0.216 67 L C 1.799 178.566 176.870 -0.171 0.000 1.098 67 L CA 1.486 56.202 54.840 -0.206 0.000 0.840 67 L CB -1.413 40.455 42.059 -0.319 0.000 0.981 67 L HN 0.946 nan 8.230 nan 0.000 0.462 68 G N -0.534 108.192 108.800 -0.123 0.000 4.039 68 G HA2 -0.372 3.588 3.960 0.000 0.000 0.220 68 G HA3 -0.372 3.588 3.960 0.000 0.000 0.220 68 G C 0.667 175.495 174.900 -0.120 0.000 1.391 68 G CA 0.389 45.419 45.100 -0.116 0.000 0.920 68 G HN 0.281 nan 8.290 nan 0.000 0.599 69 K N 3.186 123.488 120.400 -0.163 0.000 2.548 69 K HA 0.246 4.566 4.320 0.000 0.000 0.277 69 K C -2.030 174.543 176.600 -0.046 0.000 1.001 69 K CA 0.342 56.560 56.287 -0.114 0.000 1.102 69 K CB 0.446 32.849 32.500 -0.162 0.000 0.848 69 K HN 0.404 nan 8.250 nan 0.000 0.487 70 P HA 0.319 nan 4.420 nan 0.000 0.287 70 P C -1.307 175.979 177.300 -0.024 0.000 1.270 70 P CA -0.763 62.318 63.100 -0.030 0.000 0.844 70 P CB 1.148 32.833 31.700 -0.025 0.000 1.068 71 L N 1.552 122.729 121.223 -0.076 0.000 2.409 71 L HA 0.577 4.917 4.340 0.000 0.000 0.272 71 L C -0.952 175.827 176.870 -0.153 0.000 0.980 71 L CA -0.143 54.638 54.840 -0.097 0.000 0.826 71 L CB 1.818 43.814 42.059 -0.105 0.000 1.268 71 L HN 0.393 nan 8.230 nan 0.000 0.407 72 S N 5.672 121.301 115.700 -0.118 0.000 2.519 72 S HA 0.849 5.319 4.470 0.000 0.000 0.309 72 S C -0.497 174.032 174.600 -0.118 0.000 1.100 72 S CA -0.640 57.472 58.200 -0.146 0.000 1.059 72 S CB 1.318 64.473 63.200 -0.075 0.000 1.008 72 S HN 0.799 nan 8.310 nan 0.000 0.478 73 I N -1.172 119.263 120.570 -0.225 0.000 3.074 73 I HA 0.650 4.820 4.170 0.000 0.000 0.310 73 I C -1.241 174.739 176.117 -0.229 0.000 1.153 73 I CA -0.764 60.487 61.300 -0.082 0.000 0.993 73 I CB 2.009 39.991 38.000 -0.029 0.000 1.237 73 I HN 0.660 nan 8.210 nan 0.000 0.443 74 H N 2.851 122.025 119.070 0.173 0.000 2.529 74 H HA 0.357 4.913 4.556 -0.000 0.000 0.348 74 H C -1.963 173.559 175.328 0.322 0.000 1.079 74 H CA -0.426 55.752 56.048 0.215 0.000 1.198 74 H CB 2.167 32.007 29.762 0.130 0.000 1.521 74 H HN 0.766 nan 8.280 nan 0.000 0.514 75 Y N 2.396 122.881 120.300 0.308 0.000 2.363 75 Y HA 0.385 4.935 4.550 0.000 0.000 0.325 75 Y C 0.585 176.546 175.900 0.102 0.000 0.984 75 Y CA 0.579 58.836 58.100 0.262 0.000 1.248 75 Y CB 0.592 39.313 38.460 0.435 0.000 1.116 75 Y HN 1.048 nan 8.280 nan 0.000 0.470 76 G N 3.212 111.754 108.800 -0.430 0.000 2.539 76 G HA2 -0.357 3.603 3.960 0.000 0.000 0.256 76 G HA3 -0.357 3.603 3.960 0.000 0.000 0.256 76 G C 0.705 175.550 174.900 -0.090 0.000 1.233 76 G CA 0.209 45.102 45.100 -0.344 0.000 0.936 76 G HN 1.287 nan 8.290 nan 0.000 0.571 77 T N -0.688 113.830 114.554 -0.060 0.000 3.169 77 T HA 0.526 4.876 4.350 0.000 0.000 0.250 77 T C 1.086 175.816 174.700 0.050 0.000 1.111 77 T CA 1.208 63.318 62.100 0.017 0.000 1.010 77 T CB 0.082 68.959 68.868 0.015 0.000 0.984 77 T HN 1.875 nan 8.240 nan 0.000 0.537 78 G N 0.010 108.812 108.800 0.004 0.000 2.417 78 G HA2 0.584 4.545 3.960 0.000 0.000 0.334 78 G HA3 0.584 4.545 3.960 0.000 0.000 0.334 78 G C -1.071 173.943 174.900 0.190 0.000 1.150 78 G CA -0.645 44.461 45.100 0.011 0.000 0.923 78 G HN 0.280 nan 8.290 nan 0.000 0.485 79 S N 0.647 116.488 115.700 0.236 0.000 2.542 79 S HA 0.729 5.199 4.470 0.000 0.000 0.293 79 S C -0.471 174.124 174.600 -0.008 0.000 1.089 79 S CA -0.624 57.550 58.200 -0.043 0.000 0.961 79 S CB 1.783 64.848 63.200 -0.225 0.000 1.062 79 S HN 0.723 nan 8.310 nan 0.000 0.483 80 M N 2.608 122.039 119.600 -0.281 0.000 2.501 80 M HA 0.488 4.968 4.480 0.000 0.000 0.293 80 M C -1.941 174.101 176.300 -0.430 0.000 1.192 80 M CA -0.416 54.594 55.300 -0.483 0.000 0.886 80 M CB 2.117 34.114 32.600 -1.005 0.000 1.710 80 M HN 0.766 nan 8.290 nan 0.000 0.457 81 Q N 1.594 121.181 119.800 -0.356 0.000 2.312 81 Q HA 0.778 5.118 4.340 0.000 0.000 0.263 81 Q C -0.842 174.986 176.000 -0.286 0.000 0.995 81 Q CA -0.420 55.228 55.803 -0.259 0.000 0.853 81 Q CB 2.278 30.917 28.738 -0.166 0.000 1.300 81 Q HN 1.029 nan 8.270 nan 0.000 0.448 82 G N 2.052 110.707 108.800 -0.242 0.000 2.606 82 G HA2 0.525 4.485 3.960 0.000 0.000 0.300 82 G HA3 0.525 4.485 3.960 0.000 0.000 0.300 82 G C -1.723 173.090 174.900 -0.145 0.000 1.360 82 G CA -0.481 44.493 45.100 -0.211 0.000 0.783 82 G HN 0.451 nan 8.290 nan 0.000 0.484 83 I N 0.637 121.141 120.570 -0.110 0.000 2.545 83 I HA 0.406 4.576 4.170 0.000 0.000 0.292 83 I C 0.226 176.301 176.117 -0.071 0.000 1.040 83 I CA -0.772 60.477 61.300 -0.085 0.000 1.068 83 I CB 1.481 39.435 38.000 -0.076 0.000 1.251 83 I HN 0.381 nan 8.210 nan 0.000 0.424 84 L N 4.541 125.714 121.223 -0.083 0.000 2.514 84 L HA 0.421 4.761 4.340 0.000 0.000 0.280 84 L C 0.854 177.646 176.870 -0.130 0.000 1.223 84 L CA 0.506 55.277 54.840 -0.114 0.000 0.864 84 L CB 0.390 42.375 42.059 -0.123 0.000 1.118 84 L HN 0.840 nan 8.230 nan 0.000 0.494 85 G N 1.272 109.973 108.800 -0.164 0.000 2.727 85 G HA2 0.566 4.526 3.960 0.000 0.000 0.289 85 G HA3 0.566 4.526 3.960 0.000 0.000 0.289 85 G C -2.105 172.600 174.900 -0.326 0.000 1.418 85 G CA -0.421 44.591 45.100 -0.146 0.000 0.818 85 G HN 0.233 nan 8.290 nan 0.000 0.486 86 Y N -0.230 119.960 120.300 -0.184 0.000 2.487 86 Y HA 0.714 5.264 4.550 0.000 0.000 0.337 86 Y C 0.162 176.074 175.900 0.021 0.000 1.076 86 Y CA -0.363 57.694 58.100 -0.072 0.000 1.115 86 Y CB 2.649 41.051 38.460 -0.097 0.000 1.235 86 Y HN 0.600 nan 8.280 nan 0.000 0.468 87 D N -1.137 119.427 120.400 0.273 0.000 2.769 87 D HA 0.190 4.830 4.640 0.000 0.000 0.309 87 D C -1.446 174.979 176.300 0.209 0.000 1.315 87 D CA -0.444 53.713 54.000 0.261 0.000 0.780 87 D CB 1.821 42.829 40.800 0.345 0.000 1.312 87 D HN 0.418 nan 8.370 nan 0.000 0.437 88 T N 0.467 115.142 114.554 0.201 0.000 2.882 88 T HA 0.567 4.917 4.350 0.000 0.000 0.287 88 T C -0.240 174.573 174.700 0.188 0.000 0.992 88 T CA -0.391 61.809 62.100 0.167 0.000 1.076 88 T CB 1.204 70.158 68.868 0.142 0.000 0.961 88 T HN 0.143 nan 8.240 nan 0.000 0.490 89 V N 3.179 123.194 119.914 0.168 0.000 2.495 89 V HA 0.438 4.558 4.120 0.000 0.000 0.298 89 V C 0.165 176.351 176.094 0.153 0.000 1.031 89 V CA -0.760 61.644 62.300 0.174 0.000 0.871 89 V CB 2.096 33.993 31.823 0.123 0.000 0.988 89 V HN 0.964 nan 8.190 nan 0.000 0.432 90 T N 4.418 119.100 114.554 0.213 0.000 2.758 90 T HA 0.544 4.894 4.350 0.000 0.000 0.285 90 T C -0.401 174.435 174.700 0.227 0.000 0.981 90 T CA -0.311 61.913 62.100 0.207 0.000 0.965 90 T CB 1.305 70.333 68.868 0.267 0.000 0.927 90 T HN 0.352 nan 8.240 nan 0.000 0.448 91 V N 3.554 123.562 119.914 0.156 0.000 2.350 91 V HA 0.575 4.695 4.120 0.000 0.000 0.285 91 V C 0.710 176.893 176.094 0.148 0.000 1.014 91 V CA -0.269 62.128 62.300 0.162 0.000 0.831 91 V CB 0.571 32.462 31.823 0.113 0.000 1.000 91 V HN 1.170 nan 8.190 nan 0.000 0.433 92 S N 4.330 120.137 115.700 0.177 0.000 3.820 92 S HA -0.246 4.224 4.470 0.000 0.000 0.628 92 S C 1.139 175.804 174.600 0.109 0.000 2.302 92 S CA 1.355 59.636 58.200 0.135 0.000 3.868 92 S CB -0.883 62.377 63.200 0.099 0.000 0.241 92 S HN 1.076 nan 8.310 nan 0.000 0.946 93 N N 1.784 120.532 118.700 0.081 0.000 2.362 93 N HA 0.176 4.916 4.740 0.000 0.000 0.204 93 N C 0.182 175.731 175.510 0.065 0.000 1.166 93 N CA 0.237 53.325 53.050 0.063 0.000 0.831 93 N CB -0.222 38.295 38.487 0.051 0.000 1.008 93 N HN 0.547 nan 8.380 nan 0.000 0.472 94 I N 1.824 122.440 120.570 0.077 0.000 2.304 94 I HA 0.148 4.318 4.170 0.000 0.000 0.291 94 I C -0.265 175.893 176.117 0.069 0.000 1.018 94 I CA -0.758 60.582 61.300 0.066 0.000 1.260 94 I CB 1.752 39.792 38.000 0.067 0.000 1.390 94 I HN -0.190 nan 8.210 nan 0.000 0.475 95 V N 5.495 125.443 119.914 0.057 0.000 2.334 95 V HA 0.122 4.242 4.120 0.000 0.000 0.267 95 V C -0.123 175.999 176.094 0.047 0.000 1.040 95 V CA -0.338 61.998 62.300 0.060 0.000 0.866 95 V CB 1.160 33.017 31.823 0.057 0.000 1.019 95 V HN 0.624 nan 8.190 nan 0.000 0.468 96 D N 5.109 125.540 120.400 0.053 0.000 2.485 96 D HA 0.388 5.028 4.640 0.000 0.000 0.229 96 D C -0.179 176.158 176.300 0.062 0.000 1.101 96 D CA -0.297 53.726 54.000 0.039 0.000 0.906 96 D CB 0.647 41.460 40.800 0.021 0.000 1.019 96 D HN 0.384 nan 8.370 nan 0.000 0.516 97 I N 2.491 123.090 120.570 0.048 0.000 2.638 97 I HA 0.066 4.236 4.170 0.000 0.000 0.286 97 I C 1.166 177.313 176.117 0.051 0.000 1.088 97 I CA 0.353 61.683 61.300 0.050 0.000 1.397 97 I CB 0.674 38.690 38.000 0.026 0.000 1.414 97 I HN 0.457 nan 8.210 nan 0.000 0.566 98 Q N 2.558 122.396 119.800 0.063 0.000 2.463 98 Q HA -0.262 4.078 4.340 0.000 0.000 0.299 98 Q C -0.506 175.616 176.000 0.203 0.000 1.353 98 Q CA 0.292 56.118 55.803 0.038 0.000 0.828 98 Q CB -0.729 27.918 28.738 -0.152 0.000 1.157 98 Q HN 0.558 nan 8.270 nan 0.000 0.436 99 Q N 0.754 120.709 119.800 0.258 0.000 2.303 99 Q HA 0.249 4.589 4.340 0.000 0.000 0.257 99 Q C -0.399 175.768 176.000 0.279 0.000 0.941 99 Q CA 0.056 56.013 55.803 0.257 0.000 0.931 99 Q CB 1.058 29.921 28.738 0.209 0.000 1.215 99 Q HN 0.262 nan 8.270 nan 0.000 0.437 100 T N 1.028 115.698 114.554 0.193 0.000 2.849 100 T HA 0.238 4.588 4.350 0.000 0.000 0.289 100 T C 0.044 174.757 174.700 0.021 0.000 1.010 100 T CA -0.461 61.601 62.100 -0.063 0.000 1.161 100 T CB 0.453 69.270 68.868 -0.085 0.000 0.989 100 T HN 0.492 nan 8.240 nan 0.000 0.523 101 V N 2.478 122.326 119.914 -0.110 0.000 2.841 101 V HA 0.792 4.912 4.120 0.000 0.000 0.310 101 V C 0.325 176.262 176.094 -0.262 0.000 1.090 101 V CA -0.355 61.763 62.300 -0.305 0.000 0.930 101 V CB 2.144 33.657 31.823 -0.517 0.000 1.014 101 V HN 1.320 nan 8.190 nan 0.000 0.425 102 G N 5.125 113.764 108.800 -0.269 0.000 2.444 102 G HA2 0.572 4.532 3.960 0.000 0.000 0.268 102 G HA3 0.572 4.532 3.960 0.000 0.000 0.268 102 G C -0.966 173.830 174.900 -0.174 0.000 1.203 102 G CA -0.540 44.472 45.100 -0.145 0.000 0.835 102 G HN 0.711 nan 8.290 nan 0.000 0.543 103 L N 2.539 123.694 121.223 -0.113 0.000 2.342 103 L HA 0.254 4.594 4.340 0.000 0.000 0.276 103 L C 0.790 177.612 176.870 -0.080 0.000 0.997 103 L CA -0.695 54.104 54.840 -0.067 0.000 0.838 103 L CB 1.601 43.688 42.059 0.047 0.000 1.224 103 L HN 0.741 nan 8.230 nan 0.000 0.416 104 S N 0.676 116.315 115.700 -0.102 0.000 2.552 104 S HA 0.048 4.518 4.470 0.000 0.000 0.289 104 S C 1.051 175.599 174.600 -0.086 0.000 1.304 104 S CA 0.095 58.187 58.200 -0.180 0.000 1.063 104 S CB 1.035 64.082 63.200 -0.254 0.000 0.848 104 S HN 0.770 nan 8.310 nan 0.000 0.499 105 T N -0.877 113.604 114.554 -0.121 0.000 3.018 105 T HA 0.239 4.589 4.350 0.000 0.000 0.246 105 T C 0.252 174.905 174.700 -0.079 0.000 1.026 105 T CA -0.013 62.051 62.100 -0.061 0.000 1.081 105 T CB 0.017 68.841 68.868 -0.074 0.000 0.970 105 T HN 0.563 nan 8.240 nan 0.000 0.475 106 Q N 0.841 120.558 119.800 -0.139 0.000 2.274 106 Q HA 0.469 4.809 4.340 0.000 0.000 0.268 106 Q C -1.456 174.437 176.000 -0.179 0.000 1.015 106 Q CA -0.005 55.725 55.803 -0.121 0.000 0.775 106 Q CB 2.358 31.042 28.738 -0.091 0.000 1.256 106 Q HN 0.538 nan 8.270 nan 0.000 0.442 107 E N 3.108 123.236 120.200 -0.120 0.000 3.666 107 E HA 0.252 4.602 4.350 0.000 0.000 0.230 107 E C -2.397 174.254 176.600 0.085 0.000 1.235 107 E CA -1.446 54.886 56.400 -0.113 0.000 1.096 107 E CB 1.551 31.110 29.700 -0.235 0.000 1.287 107 E HN 0.304 nan 8.360 nan 0.000 0.406 108 P HA 0.309 nan 4.420 nan 0.000 0.277 108 P C 0.511 177.904 177.300 0.155 0.000 1.240 108 P CA 0.328 63.486 63.100 0.098 0.000 0.798 108 P CB 1.286 33.023 31.700 0.061 0.000 0.979 109 G N 2.005 110.876 108.800 0.119 0.000 2.757 109 G HA2 -0.185 3.775 3.960 0.000 0.000 0.638 109 G HA3 -0.185 3.775 3.960 0.000 0.000 0.638 109 G C 0.046 175.023 174.900 0.129 0.000 1.344 109 G CA -0.116 45.052 45.100 0.114 0.000 0.855 109 G HN 0.409 nan 8.290 nan 0.000 0.537 110 D N -0.719 119.761 120.400 0.133 0.000 2.333 110 D HA 0.122 4.762 4.640 0.000 0.000 0.208 110 D C 2.682 179.094 176.300 0.186 0.000 0.984 110 D CA 1.051 55.179 54.000 0.213 0.000 0.873 110 D CB 0.134 41.111 40.800 0.296 0.000 0.935 110 D HN 0.381 nan 8.370 nan 0.000 0.521 111 V N 0.392 120.341 119.914 0.058 0.000 2.255 111 V HA -0.262 3.858 4.120 0.000 0.000 0.247 111 V C 2.062 178.095 176.094 -0.102 0.000 1.051 111 V CA 1.546 63.804 62.300 -0.070 0.000 1.018 111 V CB -0.750 30.890 31.823 -0.304 0.000 0.641 111 V HN 0.161 nan 8.190 nan 0.000 0.445 112 F N 0.416 120.418 119.950 0.087 0.000 2.293 112 F HA -0.109 4.418 4.527 0.000 0.000 0.297 112 F C 2.626 178.398 175.800 -0.047 0.000 1.089 112 F CA 1.351 59.338 58.000 -0.022 0.000 1.377 112 F CB -0.861 38.146 39.000 0.011 0.000 1.051 112 F HN 0.084 nan 8.300 nan 0.000 0.511 113 T N -0.464 114.133 114.554 0.073 0.000 2.597 113 T HA -0.285 4.065 4.350 0.000 0.000 0.267 113 T C 1.368 175.800 174.700 -0.448 0.000 1.053 113 T CA 1.996 63.932 62.100 -0.273 0.000 1.165 113 T CB -0.692 67.832 68.868 -0.574 0.000 0.863 113 T HN 0.267 nan 8.240 nan 0.000 0.427 114 Y N 1.261 121.570 120.300 0.014 0.000 2.500 114 Y HA 0.567 5.117 4.550 0.000 0.000 0.270 114 Y C 1.560 177.374 175.900 -0.143 0.000 1.134 114 Y CA -0.758 57.305 58.100 -0.062 0.000 1.293 114 Y CB -0.533 37.911 38.460 -0.027 0.000 1.063 114 Y HN 0.167 nan 8.280 nan 0.000 0.534 115 A N 0.736 123.507 122.820 -0.082 0.000 2.520 115 A HA -0.020 4.300 4.320 0.000 0.000 0.235 115 A C 1.277 178.600 177.584 -0.435 0.000 1.065 115 A CA 0.025 51.846 52.037 -0.361 0.000 0.764 115 A CB 0.257 18.768 19.000 -0.815 0.000 1.002 115 A HN 0.390 nan 8.150 nan 0.000 0.502 116 E N 0.502 120.373 120.200 -0.549 0.000 2.250 116 E HA 0.106 4.456 4.350 0.000 0.000 0.192 116 E C 0.326 176.500 176.600 -0.710 0.000 0.986 116 E CA 0.553 56.591 56.400 -0.603 0.000 0.849 116 E CB -0.133 29.211 29.700 -0.593 0.000 0.797 116 E HN 0.693 nan 8.360 nan 0.000 0.482 117 F N -0.738 118.880 119.950 -0.553 0.000 2.410 117 F HA 0.314 4.841 4.527 0.000 0.000 0.334 117 F C 0.956 176.480 175.800 -0.460 0.000 1.134 117 F CA -0.744 56.953 58.000 -0.505 0.000 1.227 117 F CB 0.684 39.464 39.000 -0.368 0.000 1.194 117 F HN -0.253 nan 8.300 nan 0.000 0.571 118 D N 1.401 121.718 120.400 -0.138 0.000 2.197 118 D HA 0.175 4.815 4.640 0.000 0.000 0.212 118 D C 0.902 177.030 176.300 -0.288 0.000 0.963 118 D CA 1.193 55.040 54.000 -0.256 0.000 0.864 118 D CB 0.120 40.962 40.800 0.070 0.000 1.009 118 D HN 0.744 nan 8.370 nan 0.000 0.479 119 G N -0.430 108.173 108.800 -0.329 0.000 3.022 119 G HA2 0.670 4.630 3.960 0.000 0.000 0.284 119 G HA3 0.670 4.630 3.960 0.000 0.000 0.284 119 G C -1.215 173.113 174.900 -0.952 0.000 1.375 119 G CA -0.569 44.002 45.100 -0.881 0.000 0.902 119 G HN -0.011 nan 8.290 nan 0.000 0.538 120 I N 0.121 119.875 120.570 -1.360 0.000 2.545 120 I HA 0.424 4.594 4.170 0.000 0.000 0.292 120 I C -1.200 174.571 176.117 -0.576 0.000 1.040 120 I CA -0.651 60.096 61.300 -0.922 0.000 1.068 120 I CB 2.390 39.956 38.000 -0.723 0.000 1.251 120 I HN 0.251 nan 8.210 nan 0.000 0.424 121 L N 5.139 126.074 121.223 -0.479 0.000 2.316 121 L HA 0.646 4.986 4.340 0.000 0.000 0.280 121 L C 0.299 177.030 176.870 -0.231 0.000 1.006 121 L CA -0.219 54.409 54.840 -0.353 0.000 0.836 121 L CB 1.262 42.935 42.059 -0.643 0.000 1.221 121 L HN 0.720 nan 8.230 nan 0.000 0.418 122 G N 4.755 113.497 108.800 -0.098 0.000 2.406 122 G HA2 0.388 4.348 3.960 0.000 0.000 0.251 122 G HA3 0.388 4.348 3.960 0.000 0.000 0.251 122 G C 0.059 174.936 174.900 -0.038 0.000 1.271 122 G CA -0.401 44.689 45.100 -0.018 0.000 0.859 122 G HN 0.744 nan 8.290 nan 0.000 0.540 123 M N 1.903 121.498 119.600 -0.009 0.000 2.687 123 M HA 0.275 4.755 4.480 0.000 0.000 0.413 123 M C 0.791 177.244 176.300 0.255 0.000 1.216 123 M CA -0.372 54.900 55.300 -0.046 0.000 0.871 123 M CB 1.002 33.371 32.600 -0.385 0.000 1.481 123 M HN 0.575 nan 8.290 nan 0.000 0.521 124 A N -0.067 122.903 122.820 0.251 0.000 2.301 124 A HA 0.669 4.989 4.320 0.000 0.000 0.287 124 A C -0.794 176.791 177.584 0.002 0.000 1.274 124 A CA -0.215 51.958 52.037 0.227 0.000 0.865 124 A CB 0.301 19.390 19.000 0.148 0.000 1.324 124 A HN 0.306 nan 8.150 nan 0.000 0.508 125 Y N -0.515 119.703 120.300 -0.137 0.000 2.314 125 Y HA 0.291 4.841 4.550 -0.000 0.000 0.334 125 Y C -1.286 174.574 175.900 -0.067 0.000 1.266 125 Y CA -1.269 56.754 58.100 -0.128 0.000 1.391 125 Y CB 0.341 38.674 38.460 -0.212 0.000 1.306 125 Y HN 0.407 nan 8.280 nan 0.000 0.558 126 P HA -0.122 nan 4.420 nan 0.000 0.225 126 P C 1.351 178.669 177.300 0.030 0.000 1.156 126 P CA 1.663 64.796 63.100 0.055 0.000 0.787 126 P CB -0.031 31.703 31.700 0.057 0.000 0.802 127 S N -0.746 114.975 115.700 0.036 0.000 2.440 127 S HA -0.145 4.325 4.470 0.000 0.000 0.240 127 S C 1.560 176.136 174.600 -0.040 0.000 1.014 127 S CA 1.093 59.286 58.200 -0.012 0.000 0.980 127 S CB -1.082 62.097 63.200 -0.036 0.000 0.775 127 S HN 0.002 nan 8.310 nan 0.000 0.499 128 L N 0.594 121.790 121.223 -0.045 0.000 2.693 128 L HA 0.580 4.920 4.340 0.000 0.000 0.235 128 L C 1.064 177.917 176.870 -0.028 0.000 1.127 128 L CA -0.237 54.555 54.840 -0.080 0.000 0.914 128 L CB -0.460 41.504 42.059 -0.159 0.000 1.193 128 L HN 0.433 nan 8.230 nan 0.000 0.502 129 A N -1.081 121.735 122.820 -0.006 0.000 2.287 129 A HA 0.553 4.873 4.320 0.000 0.000 0.273 129 A C 0.735 178.321 177.584 0.003 0.000 1.091 129 A CA -0.219 51.828 52.037 0.017 0.000 0.817 129 A CB 0.231 19.249 19.000 0.029 0.000 1.069 129 A HN 0.203 nan 8.150 nan 0.000 0.492 130 S N -0.003 115.705 115.700 0.013 0.000 2.576 130 S HA 0.092 4.562 4.470 0.000 0.000 0.272 130 S C 0.439 175.005 174.600 -0.056 0.000 1.352 130 S CA -0.191 58.002 58.200 -0.012 0.000 1.021 130 S CB 0.304 63.508 63.200 0.006 0.000 0.887 130 S HN 0.724 nan 8.310 nan 0.000 0.542 131 E N 0.303 120.427 120.200 -0.127 0.000 2.384 131 E HA 0.054 4.404 4.350 0.000 0.000 0.266 131 E C -0.617 175.778 176.600 -0.342 0.000 1.012 131 E CA -0.010 56.194 56.400 -0.327 0.000 0.901 131 E CB 0.066 29.493 29.700 -0.455 0.000 0.967 131 E HN 0.649 nan 8.360 nan 0.000 0.435 132 Y N -0.065 120.227 120.300 -0.015 0.000 4.936 132 Y HA -0.290 4.260 4.550 -0.000 0.000 0.260 132 Y C 0.287 176.165 175.900 -0.036 0.000 0.928 132 Y CA 0.922 59.006 58.100 -0.027 0.000 1.869 132 Y CB -1.988 36.442 38.460 -0.051 0.000 1.344 132 Y HN 0.330 nan 8.280 nan 0.000 0.521 133 S N 0.521 116.269 115.700 0.079 0.000 2.442 133 S HA 0.740 5.210 4.470 0.000 0.000 0.297 133 S C -0.296 174.339 174.600 0.060 0.000 1.131 133 S CA -0.550 57.685 58.200 0.059 0.000 1.092 133 S CB 0.466 63.699 63.200 0.054 0.000 0.998 133 S HN 0.227 nan 8.310 nan 0.000 0.478 134 I N 6.703 127.318 120.570 0.075 0.000 2.330 134 I HA 0.363 4.533 4.170 0.000 0.000 0.289 134 I C -2.173 173.992 176.117 0.078 0.000 1.001 134 I CA -2.470 58.875 61.300 0.074 0.000 1.193 134 I CB 1.873 39.926 38.000 0.088 0.000 1.345 134 I HN 0.467 nan 8.210 nan 0.000 0.461 135 P HA 0.023 nan 4.420 nan 0.000 0.269 135 P C 1.089 178.413 177.300 0.041 0.000 1.209 135 P CA -0.192 62.944 63.100 0.060 0.000 0.776 135 P CB 0.744 32.479 31.700 0.058 0.000 0.876 136 V N 2.385 122.303 119.914 0.006 0.000 2.282 136 V HA -0.283 3.837 4.120 0.000 0.000 0.249 136 V C 1.917 178.010 176.094 -0.001 0.000 1.057 136 V CA 1.981 64.254 62.300 -0.043 0.000 1.032 136 V CB -1.291 30.411 31.823 -0.202 0.000 0.645 136 V HN 0.529 nan 8.190 nan 0.000 0.447 137 F N 1.228 121.114 119.950 -0.106 0.000 2.259 137 F HA -0.083 4.444 4.527 0.000 0.000 0.298 137 F C 1.928 177.711 175.800 -0.028 0.000 1.088 137 F CA 1.626 59.577 58.000 -0.082 0.000 1.358 137 F CB -0.391 38.536 39.000 -0.122 0.000 1.040 137 F HN 0.246 nan 8.300 nan 0.000 0.505 138 D N -0.194 120.201 120.400 -0.007 0.000 2.092 138 D HA -0.221 4.419 4.640 0.000 0.000 0.193 138 D C 1.879 178.105 176.300 -0.122 0.000 0.994 138 D CA 1.864 55.827 54.000 -0.063 0.000 0.828 138 D CB -0.489 40.312 40.800 0.003 0.000 0.963 138 D HN 0.333 nan 8.370 nan 0.000 0.450 139 N N -0.272 118.377 118.700 -0.084 0.000 2.069 139 N HA -0.216 4.524 4.740 0.000 0.000 0.196 139 N C 1.784 177.198 175.510 -0.161 0.000 1.024 139 N CA 1.181 54.175 53.050 -0.092 0.000 0.869 139 N CB -0.106 38.359 38.487 -0.036 0.000 1.035 139 N HN 0.154 nan 8.380 nan 0.000 0.434 140 M N -0.099 119.370 119.600 -0.217 0.000 2.159 140 M HA -0.149 4.331 4.480 0.000 0.000 0.263 140 M C 2.094 178.200 176.300 -0.322 0.000 1.063 140 M CA 1.359 56.506 55.300 -0.256 0.000 1.110 140 M CB -0.210 32.178 32.600 -0.354 0.000 1.374 140 M HN 0.270 nan 8.290 nan 0.000 0.411 141 M N -0.330 119.014 119.600 -0.427 0.000 2.099 141 M HA -0.205 4.275 4.480 0.000 0.000 0.262 141 M C 1.667 177.789 176.300 -0.296 0.000 1.067 141 M CA 1.735 56.830 55.300 -0.341 0.000 1.124 141 M CB -0.721 31.697 32.600 -0.304 0.000 1.353 141 M HN 0.373 nan 8.290 nan 0.000 0.410 142 N N -0.164 118.368 118.700 -0.280 0.000 2.289 142 N HA -0.125 4.615 4.740 0.000 0.000 0.184 142 N C 1.124 176.326 175.510 -0.513 0.000 1.016 142 N CA 0.759 53.635 53.050 -0.290 0.000 0.872 142 N CB 0.084 38.472 38.487 -0.164 0.000 0.973 142 N HN 0.275 nan 8.380 nan 0.000 0.433 143 R N 0.134 120.353 120.500 -0.469 0.000 2.393 143 R HA 0.138 4.478 4.340 0.000 0.000 0.244 143 R C -0.514 175.545 176.300 -0.401 0.000 0.920 143 R CA -0.104 55.742 56.100 -0.423 0.000 1.076 143 R CB 0.146 30.345 30.300 -0.169 0.000 1.119 143 R HN 0.273 nan 8.270 nan 0.000 0.524 144 H N -0.086 118.956 119.070 -0.046 0.000 2.626 144 H HA -0.178 4.378 4.556 0.001 0.000 0.317 144 H C 0.554 175.864 175.328 -0.030 0.000 1.140 144 H CA 0.827 56.855 56.048 -0.035 0.000 1.134 144 H CB -1.976 27.776 29.762 -0.015 0.000 1.486 144 H HN 0.309 nan 8.280 nan 0.000 0.417 145 L N -0.332 120.878 121.223 -0.021 0.000 2.418 145 L HA 0.046 4.386 4.340 0.000 0.000 0.218 145 L C 1.239 178.119 176.870 0.017 0.000 1.125 145 L CA 0.532 55.372 54.840 0.001 0.000 0.835 145 L CB 0.288 42.327 42.059 -0.033 0.000 0.953 145 L HN 0.150 nan 8.230 nan 0.000 0.454 146 V N -3.765 116.150 119.914 0.002 0.000 2.547 146 V HA 0.638 4.758 4.120 0.000 0.000 0.299 146 V C 1.153 177.299 176.094 0.086 0.000 1.040 146 V CA -0.436 61.897 62.300 0.054 0.000 0.913 146 V CB 1.356 33.212 31.823 0.055 0.000 0.992 146 V HN 0.037 nan 8.190 nan 0.000 0.449 147 A N 3.135 126.017 122.820 0.103 0.000 1.873 147 A HA -0.058 4.262 4.320 0.000 0.000 0.218 147 A C 1.072 178.720 177.584 0.106 0.000 1.193 147 A CA 1.746 53.841 52.037 0.096 0.000 0.629 147 A CB -0.515 18.540 19.000 0.091 0.000 0.826 147 A HN 1.005 nan 8.150 nan 0.000 0.447 148 Q N -1.407 118.478 119.800 0.142 0.000 2.484 148 Q HA 0.429 4.769 4.340 0.000 0.000 0.285 148 Q C -1.602 174.537 176.000 0.231 0.000 1.097 148 Q CA -0.877 55.018 55.803 0.155 0.000 0.802 148 Q CB 1.108 29.928 28.738 0.136 0.000 1.444 148 Q HN 0.151 nan 8.270 nan 0.000 0.429 149 D N 1.722 122.251 120.400 0.215 0.000 2.826 149 D HA 0.166 4.806 4.640 0.000 0.000 0.247 149 D C -0.462 176.116 176.300 0.463 0.000 1.238 149 D CA 0.455 54.640 54.000 0.308 0.000 0.894 149 D CB -0.681 40.245 40.800 0.210 0.000 1.100 149 D HN 0.277 nan 8.370 nan 0.000 0.453 150 L N -2.287 119.232 121.223 0.494 0.000 2.479 150 L HA 0.731 5.071 4.340 0.000 0.000 0.255 150 L C -0.776 176.270 176.870 0.293 0.000 1.026 150 L CA -1.575 53.456 54.840 0.318 0.000 0.842 150 L CB 1.154 43.319 42.059 0.177 0.000 1.444 150 L HN -0.150 nan 8.230 nan 0.000 0.409 151 F N -1.913 117.979 119.950 -0.097 0.000 2.603 151 F HA 0.955 5.481 4.527 -0.000 0.000 0.317 151 F C -0.374 175.395 175.800 -0.052 0.000 1.066 151 F CA -0.918 56.987 58.000 -0.158 0.000 0.941 151 F CB 2.019 40.745 39.000 -0.457 0.000 1.291 151 F HN 0.487 nan 8.300 nan 0.000 0.472 152 S N 1.102 116.817 115.700 0.027 0.000 2.521 152 S HA 0.765 5.235 4.470 0.000 0.000 0.295 152 S C -1.165 173.350 174.600 -0.142 0.000 1.098 152 S CA -0.734 57.368 58.200 -0.164 0.000 0.999 152 S CB 1.978 65.148 63.200 -0.050 0.000 1.034 152 S HN 0.572 nan 8.310 nan 0.000 0.483 153 V N 3.477 123.230 119.914 -0.270 0.000 2.531 153 V HA 0.433 4.553 4.120 0.000 0.000 0.301 153 V C -1.349 174.608 176.094 -0.228 0.000 1.034 153 V CA -0.810 61.389 62.300 -0.170 0.000 0.865 153 V CB 1.254 33.032 31.823 -0.076 0.000 0.995 153 V HN 0.880 nan 8.190 nan 0.000 0.424 154 Y N 5.565 125.731 120.300 -0.224 0.000 2.331 154 Y HA 0.705 5.255 4.550 0.000 0.000 0.338 154 Y C -0.212 175.544 175.900 -0.240 0.000 0.976 154 Y CA -1.099 56.906 58.100 -0.158 0.000 1.137 154 Y CB 1.616 39.884 38.460 -0.320 0.000 1.172 154 Y HN 0.642 nan 8.280 nan 0.000 0.478 155 M N 5.691 124.827 119.600 -0.773 0.000 2.088 155 M HA 0.183 4.663 4.480 0.000 0.000 0.346 155 M C -0.795 174.908 176.300 -0.994 0.000 1.111 155 M CA -0.625 54.173 55.300 -0.836 0.000 1.017 155 M CB 0.762 32.880 32.600 -0.803 0.000 1.568 155 M HN 0.607 nan 8.290 nan 0.000 0.445 156 D N 3.408 123.326 120.400 -0.804 0.000 2.371 156 D HA 0.047 4.687 4.640 0.000 0.000 0.256 156 D C 1.356 177.539 176.300 -0.195 0.000 1.193 156 D CA 0.086 53.815 54.000 -0.452 0.000 0.881 156 D CB 0.887 41.621 40.800 -0.110 0.000 1.143 156 D HN 0.623 nan 8.370 nan 0.000 0.473 157 R N 3.447 123.849 120.500 -0.164 0.000 2.083 157 R HA -0.163 4.177 4.340 0.000 0.000 0.237 157 R C 1.012 177.285 176.300 -0.046 0.000 1.137 157 R CA 0.822 56.869 56.100 -0.088 0.000 0.951 157 R CB -0.425 29.821 30.300 -0.090 0.000 0.851 157 R HN 0.228 nan 8.270 nan 0.000 0.434 158 N N 1.320 120.002 118.700 -0.031 0.000 2.635 158 N HA 0.012 4.752 4.740 0.000 0.000 0.191 158 N C 0.475 175.982 175.510 -0.006 0.000 1.155 158 N CA 1.105 54.149 53.050 -0.011 0.000 0.927 158 N CB -0.127 38.368 38.487 0.014 0.000 0.976 158 N HN 0.550 nan 8.380 nan 0.000 0.448 162 E N 1.815 122.081 120.200 0.111 0.000 2.463 162 E HA 0.147 4.497 4.350 0.000 0.000 0.193 162 E C -0.302 176.412 176.600 0.191 0.000 1.041 162 E CA 0.089 56.592 56.400 0.173 0.000 0.879 162 E CB 0.596 30.418 29.700 0.203 0.000 0.997 162 E HN 0.205 nan 8.360 nan 0.000 0.478 163 S N 1.393 117.134 115.700 0.069 0.000 2.642 163 S HA 0.013 4.483 4.470 0.000 0.000 0.308 163 S C 0.199 174.821 174.600 0.036 0.000 1.255 163 S CA 0.311 58.506 58.200 -0.007 0.000 1.057 163 S CB 0.315 63.503 63.200 -0.021 0.000 0.785 163 S HN 0.184 nan 8.310 nan 0.000 0.500 164 M N 3.039 122.644 119.600 0.009 0.000 2.322 164 M HA 0.538 5.018 4.480 0.000 0.000 0.286 164 M C -1.632 174.647 176.300 -0.036 0.000 1.111 164 M CA -0.727 54.581 55.300 0.014 0.000 0.941 164 M CB 1.861 34.504 32.600 0.072 0.000 1.671 164 M HN 0.684 nan 8.290 nan 0.000 0.470 165 L N 4.267 125.424 121.223 -0.110 0.000 2.275 165 L HA 0.755 5.095 4.340 0.000 0.000 0.288 165 L C -0.959 175.874 176.870 -0.061 0.000 1.046 165 L CA 0.419 55.157 54.840 -0.171 0.000 0.805 165 L CB 1.515 43.302 42.059 -0.453 0.000 1.193 165 L HN 0.815 nan 8.230 nan 0.000 0.426 166 T N 6.671 121.242 114.554 0.027 0.000 2.801 166 T HA 0.459 4.809 4.350 0.000 0.000 0.306 166 T C -0.131 174.641 174.700 0.120 0.000 1.020 166 T CA -0.249 61.913 62.100 0.103 0.000 0.948 166 T CB 0.260 69.240 68.868 0.188 0.000 0.962 166 T HN 0.419 nan 8.240 nan 0.000 0.465 167 L N 2.630 123.926 121.223 0.121 0.000 2.275 167 L HA 0.551 4.891 4.340 0.000 0.000 0.288 167 L C 1.393 178.411 176.870 0.246 0.000 1.046 167 L CA -0.287 54.677 54.840 0.208 0.000 0.805 167 L CB 0.959 43.139 42.059 0.201 0.000 1.193 167 L HN 0.946 nan 8.230 nan 0.000 0.426 168 G N 2.540 111.536 108.800 0.327 0.000 2.184 168 G HA2 -0.178 3.782 3.960 0.000 0.000 0.264 168 G HA3 -0.178 3.782 3.960 0.000 0.000 0.264 168 G C 0.089 175.110 174.900 0.202 0.000 0.975 168 G CA 0.254 45.514 45.100 0.265 0.000 0.642 168 G HN 1.022 nan 8.290 nan 0.000 0.536 169 A N -1.139 121.798 122.820 0.194 0.000 2.609 169 A HA 0.850 5.170 4.320 0.000 0.000 0.291 169 A C -0.889 176.819 177.584 0.206 0.000 1.096 169 A CA -0.572 51.570 52.037 0.176 0.000 0.684 169 A CB 1.287 20.373 19.000 0.145 0.000 1.282 169 A HN 0.784 nan 8.150 nan 0.000 0.412 170 I N 1.087 121.789 120.570 0.220 0.000 2.433 170 I HA 0.379 4.549 4.170 0.000 0.000 0.292 170 I C -1.205 175.063 176.117 0.252 0.000 1.001 170 I CA -0.367 61.112 61.300 0.298 0.000 1.119 170 I CB 2.102 40.281 38.000 0.299 0.000 1.289 170 I HN 0.561 nan 8.210 nan 0.000 0.438 171 D N 8.330 128.912 120.400 0.304 0.000 2.453 171 D HA 0.318 4.958 4.640 0.000 0.000 0.238 171 D C -1.743 174.462 176.300 -0.158 0.000 1.088 171 D CA -2.176 51.846 54.000 0.037 0.000 0.854 171 D CB 2.040 42.842 40.800 0.003 0.000 1.076 171 D HN 0.170 nan 8.370 nan 0.000 0.533 172 P HA -0.124 nan 4.420 nan 0.000 0.228 172 P C 1.157 177.976 177.300 -0.802 0.000 1.151 172 P CA 0.565 63.288 63.100 -0.629 0.000 0.770 172 P CB 0.187 31.644 31.700 -0.405 0.000 0.786 173 S N -1.951 113.370 115.700 -0.631 0.000 2.515 173 S HA -0.106 4.364 4.470 0.000 0.000 0.231 173 S C 1.619 175.864 174.600 -0.593 0.000 0.987 173 S CA 0.414 58.240 58.200 -0.623 0.000 0.936 173 S CB -1.113 61.713 63.200 -0.624 0.000 0.766 173 S HN 0.265 nan 8.310 nan 0.000 0.528 174 Y N 0.487 120.462 120.300 -0.540 0.000 2.481 174 Y HA 0.307 4.857 4.550 0.000 0.000 0.247 174 Y C 0.292 175.956 175.900 -0.393 0.000 1.151 174 Y CA -1.233 56.502 58.100 -0.608 0.000 1.238 174 Y CB 0.574 38.663 38.460 -0.619 0.000 1.179 174 Y HN 0.514 nan 8.280 nan 0.000 0.524 175 Y N -2.514 117.565 120.300 -0.369 0.000 2.576 175 Y HA 0.623 5.173 4.550 -0.000 0.000 0.346 175 Y C -0.512 175.288 175.900 -0.166 0.000 1.018 175 Y CA -1.642 56.312 58.100 -0.242 0.000 1.050 175 Y CB 1.203 39.495 38.460 -0.280 0.000 1.280 175 Y HN -0.336 nan 8.280 nan 0.000 0.474 176 T N 2.103 116.672 114.554 0.025 0.000 2.845 176 T HA 0.569 4.919 4.350 0.000 0.000 0.288 176 T C 0.462 175.235 174.700 0.121 0.000 0.980 176 T CA 0.916 63.018 62.100 0.004 0.000 1.071 176 T CB -0.108 68.754 68.868 -0.011 0.000 0.941 176 T HN 1.740 nan 8.240 nan 0.000 0.487 177 G N 3.865 112.695 108.800 0.050 0.000 2.499 177 G HA2 -0.122 3.838 3.960 0.000 0.000 0.232 177 G HA3 -0.122 3.838 3.960 0.000 0.000 0.232 177 G C -0.317 174.661 174.900 0.130 0.000 1.251 177 G CA -0.135 45.016 45.100 0.085 0.000 0.917 177 G HN 0.995 nan 8.290 nan 0.000 0.580 178 S N -0.786 114.937 115.700 0.039 0.000 2.600 178 S HA 0.753 5.223 4.470 0.000 0.000 0.300 178 S C 0.038 174.346 174.600 -0.487 0.000 1.087 178 S CA -0.571 57.580 58.200 -0.081 0.000 0.965 178 S CB 1.715 64.849 63.200 -0.111 0.000 1.089 178 S HN 0.680 nan 8.310 nan 0.000 0.496 179 L N 1.995 122.872 121.223 -0.577 0.000 2.350 179 L HA 0.441 4.781 4.340 0.000 0.000 0.275 179 L C -0.772 175.495 176.870 -1.005 0.000 1.099 179 L CA -0.416 53.894 54.840 -0.883 0.000 0.808 179 L CB 0.609 42.121 42.059 -0.911 0.000 1.149 179 L HN 0.705 nan 8.230 nan 0.000 0.442 180 H N 0.631 119.425 119.070 -0.460 0.000 2.505 180 H HA 0.255 4.811 4.556 0.000 0.000 0.338 180 H C -1.352 173.717 175.328 -0.431 0.000 1.057 180 H CA -0.511 55.367 56.048 -0.283 0.000 1.202 180 H CB 0.740 30.465 29.762 -0.063 0.000 1.466 180 H HN 0.418 nan 8.280 nan 0.000 0.499 181 W N 2.799 124.110 121.300 0.017 0.000 2.287 181 W HA 0.450 5.110 4.660 0.000 0.000 0.313 181 W C -0.614 175.871 176.519 -0.058 0.000 1.267 181 W CA -0.610 56.709 57.345 -0.044 0.000 1.201 181 W CB 0.820 30.261 29.460 -0.033 0.000 1.196 181 W HN 0.247 nan 8.180 nan 0.000 0.536 182 V N 5.301 125.285 119.914 0.118 0.000 2.407 182 V HA 0.304 4.424 4.120 0.000 0.000 0.291 182 V C -2.085 174.041 176.094 0.053 0.000 1.018 182 V CA -2.500 59.776 62.300 -0.040 0.000 0.842 182 V CB 1.410 32.995 31.823 -0.397 0.000 0.996 182 V HN 0.286 nan 8.190 nan 0.000 0.426 183 P HA 0.150 nan 4.420 nan 0.000 0.271 183 P C -0.217 177.190 177.300 0.179 0.000 1.220 183 P CA -0.013 63.162 63.100 0.126 0.000 0.768 183 P CB 0.839 32.595 31.700 0.095 0.000 0.848 184 V N 4.070 124.109 119.914 0.209 0.000 2.479 184 V HA -0.006 4.114 4.120 0.000 0.000 0.281 184 V C 1.957 178.116 176.094 0.109 0.000 1.031 184 V CA 0.824 63.259 62.300 0.224 0.000 1.038 184 V CB 0.207 32.169 31.823 0.232 0.000 0.981 184 V HN 0.746 nan 8.190 nan 0.000 0.478 185 T N 2.978 117.595 114.554 0.106 0.000 2.809 185 T HA 0.042 4.392 4.350 0.000 0.000 0.260 185 T C 0.454 175.144 174.700 -0.016 0.000 1.039 185 T CA 0.491 62.619 62.100 0.046 0.000 1.141 185 T CB 0.126 69.028 68.868 0.058 0.000 0.869 185 T HN 0.349 nan 8.240 nan 0.000 0.437 186 V N 2.139 122.028 119.914 -0.042 0.000 2.443 186 V HA 0.395 4.515 4.120 0.000 0.000 0.293 186 V C -0.917 175.044 176.094 -0.222 0.000 1.021 186 V CA -1.021 61.220 62.300 -0.099 0.000 0.848 186 V CB 1.538 33.337 31.823 -0.040 0.000 0.998 186 V HN 0.362 nan 8.190 nan 0.000 0.424 187 Q N 3.796 123.342 119.800 -0.423 0.000 2.566 187 Q HA 0.431 4.771 4.340 0.000 0.000 0.221 187 Q C -0.002 175.564 176.000 -0.724 0.000 1.195 187 Q CA -0.030 55.168 55.803 -1.009 0.000 0.967 187 Q CB 1.032 29.009 28.738 -1.268 0.000 1.337 187 Q HN 0.788 nan 8.270 nan 0.000 0.553 188 Q N 0.168 119.713 119.800 -0.425 0.000 1.958 188 Q HA 0.136 4.476 4.340 0.000 0.000 0.154 188 Q C -0.480 175.434 176.000 -0.142 0.000 0.549 188 Q CA -0.170 55.512 55.803 -0.201 0.000 0.824 188 Q CB 0.642 29.278 28.738 -0.168 0.000 1.031 188 Q HN 0.435 nan 8.270 nan 0.000 0.312 189 Y N -0.399 119.925 120.300 0.040 0.000 2.281 189 Y HA 0.073 4.623 4.550 0.000 0.000 0.337 189 Y C -0.367 175.628 175.900 0.158 0.000 1.304 189 Y CA -0.071 58.111 58.100 0.136 0.000 1.465 189 Y CB 0.388 38.918 38.460 0.116 0.000 1.350 189 Y HN 0.220 nan 8.280 nan 0.000 0.575 190 W N 2.369 123.942 121.300 0.454 0.000 2.247 190 W HA 0.354 5.014 4.660 -0.000 0.000 0.394 190 W C -0.147 176.524 176.519 0.253 0.000 0.939 190 W CA -0.285 57.316 57.345 0.427 0.000 1.548 190 W CB 0.016 29.785 29.460 0.516 0.000 1.610 190 W HN 0.270 nan 8.180 nan 0.000 0.336 191 Q N 3.615 123.603 119.800 0.312 0.000 2.274 191 Q HA 0.664 5.004 4.340 0.000 0.000 0.260 191 Q C -0.793 175.267 176.000 0.100 0.000 0.974 191 Q CA -0.670 55.154 55.803 0.035 0.000 0.876 191 Q CB 1.458 30.219 28.738 0.038 0.000 1.297 191 Q HN 0.405 nan 8.270 nan 0.000 0.446 192 F N -1.749 118.238 119.950 0.061 0.000 2.831 192 F HA 0.548 5.075 4.527 0.000 0.000 0.318 192 F C -1.124 174.676 175.800 -0.000 0.000 1.174 192 F CA -1.159 56.859 58.000 0.030 0.000 0.918 192 F CB 1.244 40.257 39.000 0.023 0.000 1.364 192 F HN 0.201 nan 8.300 nan 0.000 0.475 193 T N 2.022 116.744 114.554 0.280 0.000 2.767 193 T HA 0.572 4.922 4.350 0.000 0.000 0.288 193 T C -0.412 174.392 174.700 0.173 0.000 0.963 193 T CA -0.531 61.651 62.100 0.137 0.000 1.019 193 T CB 1.352 70.278 68.868 0.095 0.000 0.923 193 T HN 0.541 nan 8.240 nan 0.000 0.468 194 V N 3.453 123.406 119.914 0.065 0.000 2.567 194 V HA 0.191 4.311 4.120 0.000 0.000 0.289 194 V C 0.721 176.805 176.094 -0.016 0.000 1.049 194 V CA -0.345 61.973 62.300 0.030 0.000 0.969 194 V CB 1.556 33.342 31.823 -0.063 0.000 0.995 194 V HN 0.856 nan 8.190 nan 0.000 0.471 195 D N 1.492 121.888 120.400 -0.007 0.000 2.259 195 D HA 0.097 4.737 4.640 0.000 0.000 0.216 195 D C 0.809 177.074 176.300 -0.058 0.000 0.961 195 D CA 1.205 55.195 54.000 -0.018 0.000 0.878 195 D CB 0.652 41.451 40.800 -0.001 0.000 1.009 195 D HN 0.721 nan 8.370 nan 0.000 0.490 196 S N -1.205 114.438 115.700 -0.095 0.000 2.595 196 S HA 0.493 4.963 4.470 0.000 0.000 0.270 196 S C -1.341 173.103 174.600 -0.259 0.000 1.145 196 S CA -0.956 57.153 58.200 -0.151 0.000 0.825 196 S CB 1.724 64.860 63.200 -0.108 0.000 1.107 196 S HN -0.185 nan 8.310 nan 0.000 0.461 197 V N 2.083 121.790 119.914 -0.345 0.000 2.487 197 V HA 0.806 4.926 4.120 0.000 0.000 0.298 197 V C 0.096 176.003 176.094 -0.313 0.000 1.028 197 V CA -0.060 61.936 62.300 -0.506 0.000 0.860 197 V CB 1.289 32.634 31.823 -0.797 0.000 0.991 197 V HN 1.199 nan 8.190 nan 0.000 0.427 198 T N 2.602 116.990 114.554 -0.277 0.000 2.863 198 T HA 0.839 5.189 4.350 0.000 0.000 0.285 198 T C -0.830 173.782 174.700 -0.146 0.000 1.009 198 T CA -0.605 61.395 62.100 -0.166 0.000 0.989 198 T CB 1.813 70.613 68.868 -0.113 0.000 1.004 198 T HN 0.353 nan 8.240 nan 0.000 0.455 199 I N 2.212 122.719 120.570 -0.106 0.000 2.447 199 I HA 0.336 4.506 4.170 0.000 0.000 0.287 199 I C 0.156 176.248 176.117 -0.041 0.000 1.023 199 I CA -0.792 60.468 61.300 -0.067 0.000 1.083 199 I CB 2.000 39.959 38.000 -0.070 0.000 1.245 199 I HN 0.962 nan 8.210 nan 0.000 0.434 200 S N 4.411 120.099 115.700 -0.021 0.000 3.631 200 S HA -0.209 4.261 4.470 0.000 0.000 0.366 200 S C 1.167 175.754 174.600 -0.021 0.000 0.993 200 S CA 0.810 59.002 58.200 -0.013 0.000 1.167 200 S CB -1.331 61.865 63.200 -0.006 0.000 0.909 200 S HN 1.399 nan 8.310 nan 0.000 0.478 201 G N -1.884 106.898 108.800 -0.030 0.000 2.162 201 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 201 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 201 G C 0.044 174.922 174.900 -0.038 0.000 0.976 201 G CA 0.044 45.125 45.100 -0.032 0.000 0.655 201 G HN 1.419 nan 8.290 nan 0.000 0.533 202 V N 1.213 121.100 119.914 -0.045 0.000 2.384 202 V HA 0.528 4.648 4.120 0.000 0.000 0.287 202 V C 0.825 176.878 176.094 -0.068 0.000 1.020 202 V CA -0.934 61.338 62.300 -0.048 0.000 0.850 202 V CB 1.886 33.683 31.823 -0.043 0.000 0.987 202 V HN 0.278 nan 8.190 nan 0.000 0.436 203 V N 6.349 126.223 119.914 -0.067 0.000 2.409 203 V HA 0.023 4.143 4.120 0.000 0.000 0.270 203 V C 1.176 177.224 176.094 -0.077 0.000 1.019 203 V CA 0.474 62.725 62.300 -0.082 0.000 1.066 203 V CB 0.792 32.576 31.823 -0.065 0.000 1.021 203 V HN 0.859 nan 8.190 nan 0.000 0.476 204 V N 1.891 121.744 119.914 -0.100 0.000 3.307 204 V HA 0.648 4.768 4.120 0.000 0.000 0.253 204 V C 0.790 176.850 176.094 -0.057 0.000 1.149 204 V CA 0.749 62.997 62.300 -0.086 0.000 1.112 204 V CB -0.172 31.578 31.823 -0.123 0.000 0.777 204 V HN 0.832 nan 8.190 nan 0.000 0.464 205 A N -1.902 120.876 122.820 -0.069 0.000 2.587 205 A HA 0.621 4.941 4.320 0.000 0.000 0.293 205 A C 0.248 177.804 177.584 -0.046 0.000 1.087 205 A CA 0.073 52.121 52.037 0.019 0.000 0.692 205 A CB 1.079 20.151 19.000 0.121 0.000 1.291 205 A HN 1.386 nan 8.150 nan 0.000 0.407 206 c N 0.913 119.545 118.600 0.053 0.000 4.454 206 c HA -0.114 4.456 4.570 0.000 0.000 0.301 206 c C 0.311 174.375 174.090 -0.043 0.000 1.366 206 c CA 0.644 56.961 56.329 -0.020 0.000 2.016 206 c CB -2.813 39.526 42.510 -0.286 0.000 1.253 206 c HN 0.878 nan 8.230 nan 0.000 0.770 207 E N 0.199 120.395 120.200 -0.007 0.000 2.415 207 E HA 0.380 4.730 4.350 0.000 0.000 0.260 207 E C 1.314 177.910 176.600 -0.007 0.000 1.016 207 E CA 0.966 57.357 56.400 -0.015 0.000 0.924 207 E CB 0.308 30.004 29.700 -0.007 0.000 0.961 207 E HN 1.246 nan 8.360 nan 0.000 0.459 208 G N 2.828 111.619 108.800 -0.015 0.000 2.155 208 G HA2 -0.204 3.756 3.960 0.000 0.000 0.257 208 G HA3 -0.204 3.756 3.960 0.000 0.000 0.257 208 G C 0.566 175.462 174.900 -0.006 0.000 0.983 208 G CA 0.150 45.245 45.100 -0.008 0.000 0.676 208 G HN 1.244 nan 8.290 nan 0.000 0.528 209 G N -2.121 106.669 108.800 -0.017 0.000 2.719 209 G HA2 0.446 4.406 3.960 0.000 0.000 0.686 209 G HA3 0.446 4.406 3.960 0.000 0.000 0.686 209 G C 0.396 175.297 174.900 0.002 0.000 1.201 209 G CA 0.565 45.656 45.100 -0.014 0.000 0.768 209 G HN 2.676 nan 8.290 nan 0.000 0.629 210 c N 0.809 119.406 118.600 -0.005 0.000 3.171 210 c HA 0.837 5.407 4.570 0.000 0.000 0.336 210 c C -0.552 173.543 174.090 0.008 0.000 1.198 210 c CA -1.222 55.121 56.329 0.023 0.000 1.319 210 c CB 1.934 44.489 42.510 0.075 0.000 1.682 210 c HN 1.060 nan 8.230 nan 0.000 0.497 211 Q N 1.488 121.313 119.800 0.042 0.000 2.243 211 Q HA 0.725 5.065 4.340 0.000 0.000 0.252 211 Q C -0.003 175.974 176.000 -0.039 0.000 0.909 211 Q CA 0.287 56.079 55.803 -0.019 0.000 0.922 211 Q CB 1.932 30.662 28.738 -0.015 0.000 1.215 211 Q HN 1.201 nan 8.270 nan 0.000 0.427 212 A N 2.980 125.658 122.820 -0.237 0.000 2.475 212 A HA 0.780 5.100 4.320 0.000 0.000 0.301 212 A C -0.756 176.477 177.584 -0.585 0.000 1.059 212 A CA -0.801 51.030 52.037 -0.343 0.000 0.710 212 A CB 1.123 19.855 19.000 -0.447 0.000 1.288 212 A HN 0.756 nan 8.150 nan 0.000 0.408 213 I N -0.203 120.143 120.570 -0.373 0.000 2.530 213 I HA 0.743 4.913 4.170 0.000 0.000 0.297 213 I C -1.440 174.605 176.117 -0.119 0.000 1.011 213 I CA -1.034 60.132 61.300 -0.224 0.000 1.107 213 I CB 1.536 39.466 38.000 -0.118 0.000 1.285 213 I HN 0.436 nan 8.210 nan 0.000 0.436 214 L N 5.252 126.536 121.223 0.102 0.000 2.260 214 L HA 0.440 4.780 4.340 0.000 0.000 0.289 214 L C -0.680 176.338 176.870 0.247 0.000 1.057 214 L CA 0.483 55.438 54.840 0.192 0.000 0.811 214 L CB 0.386 42.669 42.059 0.374 0.000 1.184 214 L HN 0.623 nan 8.230 nan 0.000 0.429 215 D N 1.912 122.406 120.400 0.156 0.000 2.438 215 D HA 0.139 4.779 4.640 0.000 0.000 0.257 215 D C 1.240 177.614 176.300 0.123 0.000 1.148 215 D CA 0.029 54.121 54.000 0.153 0.000 0.902 215 D CB 1.143 42.015 40.800 0.120 0.000 1.062 215 D HN 0.674 nan 8.370 nan 0.000 0.518 216 T N -0.479 114.135 114.554 0.100 0.000 2.977 216 T HA -0.057 4.293 4.350 0.000 0.000 0.271 216 T C 1.692 176.465 174.700 0.121 0.000 1.105 216 T CA 0.906 63.046 62.100 0.068 0.000 1.116 216 T CB 0.017 68.890 68.868 0.009 0.000 0.878 216 T HN 0.284 nan 8.240 nan 0.000 0.509 217 G N 0.322 109.208 108.800 0.143 0.000 2.880 217 G HA2 0.219 4.179 3.960 0.000 0.000 0.209 217 G HA3 0.219 4.179 3.960 0.000 0.000 0.209 217 G C 0.384 175.408 174.900 0.207 0.000 1.157 217 G CA -0.101 45.115 45.100 0.193 0.000 0.779 217 G HN 0.507 nan 8.290 nan 0.000 0.539 218 T N 0.573 115.219 114.554 0.153 0.000 2.795 218 T HA 0.355 4.705 4.350 0.000 0.000 0.282 218 T C 1.594 176.369 174.700 0.125 0.000 0.980 218 T CA 0.068 62.240 62.100 0.119 0.000 1.012 218 T CB 1.744 70.657 68.868 0.074 0.000 0.936 218 T HN 0.193 nan 8.240 nan 0.000 0.457 219 S N 3.033 118.811 115.700 0.129 0.000 2.395 219 S HA 0.073 4.543 4.470 0.000 0.000 0.225 219 S C 0.914 175.559 174.600 0.075 0.000 1.027 219 S CA 0.371 58.648 58.200 0.128 0.000 0.965 219 S CB 0.026 63.313 63.200 0.145 0.000 0.812 219 S HN 0.454 nan 8.310 nan 0.000 0.482 220 K N 0.815 121.245 120.400 0.050 0.000 2.209 220 K HA 0.422 4.742 4.320 0.000 0.000 0.238 220 K C -0.578 176.019 176.600 -0.006 0.000 1.028 220 K CA -0.735 55.558 56.287 0.010 0.000 0.935 220 K CB 0.530 33.038 32.500 0.014 0.000 1.162 220 K HN 0.178 nan 8.250 nan 0.000 0.485 221 L N 2.022 123.209 121.223 -0.062 0.000 2.334 221 L HA 0.113 4.453 4.340 0.000 0.000 0.286 221 L C -0.930 175.973 176.870 0.056 0.000 1.108 221 L CA -0.441 54.383 54.840 -0.026 0.000 0.875 221 L CB 0.451 42.387 42.059 -0.205 0.000 1.246 221 L HN 0.150 nan 8.230 nan 0.000 0.439 222 V N 3.727 123.657 119.914 0.026 0.000 2.472 222 V HA 0.875 4.995 4.120 0.000 0.000 0.290 222 V C 0.576 176.488 176.094 -0.302 0.000 1.037 222 V CA -0.308 61.941 62.300 -0.084 0.000 0.908 222 V CB 1.306 33.084 31.823 -0.075 0.000 0.985 222 V HN 0.795 nan 8.190 nan 0.000 0.454 223 G N 4.045 112.531 108.800 -0.522 0.000 2.682 223 G HA2 0.677 4.637 3.960 0.000 0.000 0.303 223 G HA3 0.677 4.637 3.960 0.000 0.000 0.303 223 G C -3.369 171.115 174.900 -0.695 0.000 1.341 223 G CA -1.257 43.152 45.100 -1.151 0.000 0.784 223 G HN 0.491 nan 8.290 nan 0.000 0.497 224 P HA 0.213 nan 4.420 nan 0.000 0.268 224 P C 0.924 178.095 177.300 -0.216 0.000 1.204 224 P CA 0.045 62.961 63.100 -0.306 0.000 0.768 224 P CB 1.332 32.912 31.700 -0.199 0.000 0.842 225 S N 2.101 117.719 115.700 -0.136 0.000 2.372 225 S HA -0.191 4.279 4.470 0.000 0.000 0.227 225 S C 1.866 176.421 174.600 -0.075 0.000 1.044 225 S CA 2.267 60.415 58.200 -0.087 0.000 1.050 225 S CB -0.884 62.289 63.200 -0.046 0.000 0.901 225 S HN 0.638 nan 8.310 nan 0.000 0.447 226 S N 1.950 117.615 115.700 -0.059 0.000 2.356 226 S HA -0.143 4.327 4.470 0.000 0.000 0.223 226 S C 1.488 176.065 174.600 -0.039 0.000 1.032 226 S CA 1.327 59.505 58.200 -0.037 0.000 1.005 226 S CB -0.608 62.580 63.200 -0.020 0.000 0.867 226 S HN 0.417 nan 8.310 nan 0.000 0.449 227 D N 1.368 121.748 120.400 -0.033 0.000 2.103 227 D HA 0.057 4.697 4.640 0.000 0.000 0.199 227 D C 1.960 178.233 176.300 -0.045 0.000 0.978 227 D CA 0.656 54.663 54.000 0.012 0.000 0.829 227 D CB -0.274 40.617 40.800 0.152 0.000 0.981 227 D HN 0.224 nan 8.370 nan 0.000 0.464 228 I N 0.796 121.296 120.570 -0.117 0.000 2.454 228 I HA -0.176 3.994 4.170 0.000 0.000 0.254 228 I C 2.054 178.047 176.117 -0.206 0.000 1.156 228 I CA 0.583 61.788 61.300 -0.159 0.000 1.433 228 I CB -0.503 37.395 38.000 -0.171 0.000 1.082 228 I HN 0.026 nan 8.210 nan 0.000 0.432 229 L N 0.583 121.710 121.223 -0.160 0.000 2.156 229 L HA -0.095 4.245 4.340 0.000 0.000 0.208 229 L C 2.093 178.871 176.870 -0.153 0.000 1.095 229 L CA 1.341 56.079 54.840 -0.169 0.000 0.770 229 L CB -1.031 40.985 42.059 -0.072 0.000 0.914 229 L HN 0.218 nan 8.230 nan 0.000 0.439 230 N N -0.518 118.110 118.700 -0.121 0.000 2.331 230 N HA -0.040 4.700 4.740 0.000 0.000 0.180 230 N C 1.874 177.284 175.510 -0.166 0.000 1.019 230 N CA 0.964 53.949 53.050 -0.110 0.000 0.881 230 N CB 0.072 38.513 38.487 -0.077 0.000 0.972 230 N HN 0.344 nan 8.380 nan 0.000 0.435 231 I N 0.967 121.392 120.570 -0.242 0.000 2.333 231 I HA -0.190 3.980 4.170 0.000 0.000 0.246 231 I C 2.108 177.990 176.117 -0.391 0.000 1.106 231 I CA 0.699 61.764 61.300 -0.392 0.000 1.411 231 I CB -0.113 37.523 38.000 -0.606 0.000 1.082 231 I HN 0.043 nan 8.210 nan 0.000 0.420 232 Q N 0.965 120.544 119.800 -0.369 0.000 2.050 232 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 232 Q C 2.134 178.046 176.000 -0.147 0.000 0.980 232 Q CA 1.597 57.207 55.803 -0.321 0.000 0.840 232 Q CB -0.575 27.792 28.738 -0.619 0.000 0.898 232 Q HN 0.630 nan 8.270 nan 0.000 0.424 233 Q N 0.756 120.488 119.800 -0.113 0.000 2.096 233 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 233 Q C 2.120 178.097 176.000 -0.039 0.000 0.982 233 Q CA 1.613 57.394 55.803 -0.037 0.000 0.850 233 Q CB -0.431 28.294 28.738 -0.023 0.000 0.901 233 Q HN 0.407 nan 8.270 nan 0.000 0.422 234 A N 1.637 124.409 122.820 -0.081 0.000 1.978 234 A HA -0.159 4.161 4.320 0.000 0.000 0.220 234 A C 2.083 179.643 177.584 -0.040 0.000 1.170 234 A CA 1.526 53.520 52.037 -0.071 0.000 0.636 234 A CB -0.793 18.146 19.000 -0.103 0.000 0.810 234 A HN 0.594 nan 8.150 nan 0.000 0.448 235 I N -4.780 115.761 120.570 -0.048 0.000 3.883 235 I HA 0.447 4.617 4.170 0.000 0.000 0.326 235 I C 1.102 177.281 176.117 0.105 0.000 1.283 235 I CA 0.546 61.878 61.300 0.053 0.000 1.161 235 I CB -0.263 37.772 38.000 0.058 0.000 1.012 235 I HN 0.352 nan 8.210 nan 0.000 0.421 236 G N 2.210 111.053 108.800 0.072 0.000 2.256 236 G HA2 -0.155 3.805 3.960 0.000 0.000 0.272 236 G HA3 -0.155 3.805 3.960 0.000 0.000 0.272 236 G C 0.178 175.162 174.900 0.139 0.000 1.076 236 G CA 0.078 45.237 45.100 0.097 0.000 0.882 236 G HN 0.935 nan 8.290 nan 0.000 0.497 237 A N 0.578 123.490 122.820 0.154 0.000 2.276 237 A HA 0.841 5.161 4.320 0.000 0.000 0.300 237 A C 0.744 178.590 177.584 0.436 0.000 1.235 237 A CA 0.639 52.842 52.037 0.276 0.000 0.867 237 A CB 0.583 19.724 19.000 0.235 0.000 1.137 237 A HN 1.780 nan 8.150 nan 0.000 0.527 238 T N 1.069 115.842 114.554 0.365 0.000 2.867 238 T HA 0.512 4.862 4.350 0.000 0.000 0.282 238 T C -0.104 174.594 174.700 -0.003 0.000 1.000 238 T CA -0.591 61.647 62.100 0.230 0.000 1.042 238 T CB 0.942 69.881 68.868 0.117 0.000 0.973 238 T HN 0.662 nan 8.240 nan 0.000 0.465 239 Q N 1.998 121.601 119.800 -0.329 0.000 2.311 239 Q HA 0.184 4.524 4.340 0.000 0.000 0.272 239 Q C 0.087 175.929 176.000 -0.263 0.000 1.012 239 Q CA -0.281 55.096 55.803 -0.710 0.000 0.891 239 Q CB 0.494 28.854 28.738 -0.630 0.000 1.201 239 Q HN 0.685 nan 8.270 nan 0.000 0.391 240 N N 1.244 119.829 118.700 -0.191 0.000 2.513 240 N HA -0.039 4.701 4.740 0.000 0.000 0.274 240 N C 0.439 175.938 175.510 -0.019 0.000 1.189 240 N CA 0.219 53.248 53.050 -0.035 0.000 0.975 240 N CB 1.016 39.534 38.487 0.053 0.000 1.157 240 N HN 0.606 nan 8.380 nan 0.000 0.465 241 Q N 1.223 121.036 119.800 0.021 0.000 2.234 241 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 241 Q C 0.373 176.378 176.000 0.008 0.000 0.980 241 Q CA 1.363 57.170 55.803 0.007 0.000 0.869 241 Q CB -0.040 28.707 28.738 0.015 0.000 0.912 241 Q HN 0.719 nan 8.270 nan 0.000 0.436 242 Y N -0.969 119.301 120.300 -0.050 0.000 2.490 242 Y HA 0.091 4.642 4.550 0.000 0.000 0.281 242 Y C 1.398 177.277 175.900 -0.035 0.000 1.174 242 Y CA 1.040 59.115 58.100 -0.042 0.000 1.295 242 Y CB 0.525 38.957 38.460 -0.046 0.000 1.062 242 Y HN 0.281 nan 8.280 nan 0.000 0.522 243 G N -0.513 108.352 108.800 0.107 0.000 2.179 243 G HA2 -0.204 3.756 3.960 0.000 0.000 0.220 243 G HA3 -0.204 3.756 3.960 0.000 0.000 0.220 243 G C 0.376 175.258 174.900 -0.029 0.000 0.990 243 G CA 0.105 45.218 45.100 0.022 0.000 0.646 243 G HN 0.295 nan 8.290 nan 0.000 0.517 244 E N -0.752 119.453 120.200 0.009 0.000 2.622 244 E HA 0.569 4.919 4.350 0.000 0.000 0.255 244 E C -0.616 175.888 176.600 -0.160 0.000 1.313 244 E CA -0.407 56.016 56.400 0.038 0.000 1.011 244 E CB 0.517 30.297 29.700 0.134 0.000 1.173 244 E HN 0.149 nan 8.360 nan 0.000 0.601 245 F N 1.350 121.373 119.950 0.123 0.000 2.332 245 F HA 0.174 4.701 4.527 0.000 0.000 0.368 245 F C 0.356 176.231 175.800 0.125 0.000 1.110 245 F CA -0.627 57.444 58.000 0.118 0.000 1.087 245 F CB 1.013 40.082 39.000 0.115 0.000 1.235 245 F HN -0.000 nan 8.300 nan 0.000 0.470 246 D N 4.312 124.856 120.400 0.240 0.000 2.312 246 D HA 0.561 5.201 4.640 0.000 0.000 0.248 246 D C -0.246 176.170 176.300 0.194 0.000 1.086 246 D CA 0.066 54.187 54.000 0.201 0.000 0.948 246 D CB 2.218 43.124 40.800 0.177 0.000 1.162 246 D HN 0.292 nan 8.370 nan 0.000 0.446 247 I N 0.880 121.535 120.570 0.142 0.000 2.610 247 I HA 0.030 4.200 4.170 0.000 0.000 0.289 247 I C -0.355 175.814 176.117 0.088 0.000 1.163 247 I CA -0.882 60.494 61.300 0.127 0.000 1.044 247 I CB 2.290 40.372 38.000 0.137 0.000 1.251 247 I HN 0.067 nan 8.210 nan 0.000 0.424 248 D N 4.442 124.898 120.400 0.094 0.000 2.472 248 D HA -0.001 4.639 4.640 0.000 0.000 0.248 248 D C 0.923 177.258 176.300 0.059 0.000 1.174 248 D CA 0.209 54.256 54.000 0.079 0.000 0.883 248 D CB 1.108 41.959 40.800 0.086 0.000 1.149 248 D HN 0.618 nan 8.370 nan 0.000 0.488 249 c N 2.988 121.611 118.600 0.039 0.000 2.437 249 c HA -0.075 4.495 4.570 0.000 0.000 0.283 249 c C 2.140 176.239 174.090 0.015 0.000 1.424 249 c CA -0.104 56.232 56.329 0.011 0.000 1.782 249 c CB -0.518 41.991 42.510 -0.002 0.000 1.833 249 c HN 0.699 nan 8.230 nan 0.000 0.532 250 D N 0.820 121.245 120.400 0.042 0.000 2.110 250 D HA -0.124 4.516 4.640 0.000 0.000 0.202 250 D C 1.875 178.224 176.300 0.081 0.000 0.975 250 D CA 0.784 54.818 54.000 0.056 0.000 0.839 250 D CB -0.560 40.286 40.800 0.076 0.000 0.996 250 D HN 0.520 nan 8.370 nan 0.000 0.464 251 N N 0.339 119.121 118.700 0.137 0.000 2.585 251 N HA -0.132 4.608 4.740 0.000 0.000 0.188 251 N C 1.915 177.502 175.510 0.129 0.000 1.102 251 N CA -0.137 53.059 53.050 0.243 0.000 0.920 251 N CB -0.010 38.603 38.487 0.210 0.000 0.963 251 N HN 0.061 nan 8.380 nan 0.000 0.447 252 L N 1.171 122.404 121.223 0.016 0.000 2.123 252 L HA -0.292 4.048 4.340 0.000 0.000 0.217 252 L C 2.380 179.164 176.870 -0.143 0.000 1.081 252 L CA 1.516 56.321 54.840 -0.059 0.000 0.772 252 L CB -1.012 40.997 42.059 -0.084 0.000 0.890 252 L HN 0.174 nan 8.230 nan 0.000 0.437 253 S N -1.594 113.911 115.700 -0.326 0.000 2.353 253 S HA -0.218 4.252 4.470 0.000 0.000 0.222 253 S C 1.652 175.905 174.600 -0.578 0.000 1.035 253 S CA 1.891 59.728 58.200 -0.604 0.000 1.025 253 S CB -0.603 61.982 63.200 -1.026 0.000 0.902 253 S HN 0.564 nan 8.310 nan 0.000 0.440 254 Y N 0.431 120.744 120.300 0.023 0.000 2.457 254 Y HA 0.437 4.987 4.550 0.000 0.000 0.263 254 Y C 0.901 176.829 175.900 0.046 0.000 1.164 254 Y CA -0.592 57.526 58.100 0.030 0.000 1.274 254 Y CB -0.584 37.892 38.460 0.028 0.000 1.097 254 Y HN 0.110 nan 8.280 nan 0.000 0.523 255 M N 2.710 122.405 119.600 0.159 0.000 2.226 255 M HA 0.159 4.639 4.480 0.000 0.000 0.324 255 M C -2.158 174.238 176.300 0.161 0.000 1.112 255 M CA -1.493 53.909 55.300 0.170 0.000 1.176 255 M CB 0.387 33.090 32.600 0.170 0.000 1.430 255 M HN -0.106 nan 8.290 nan 0.000 0.462 256 P HA 0.265 nan 4.420 nan 0.000 0.285 256 P C -1.240 176.205 177.300 0.241 0.000 1.269 256 P CA -0.514 62.678 63.100 0.154 0.000 0.844 256 P CB 0.890 32.645 31.700 0.092 0.000 1.094 257 T N 0.741 115.407 114.554 0.187 0.000 2.799 257 T HA 0.311 4.661 4.350 0.000 0.000 0.286 257 T C 0.054 174.860 174.700 0.176 0.000 0.973 257 T CA -0.351 61.895 62.100 0.244 0.000 1.035 257 T CB 0.547 69.510 68.868 0.159 0.000 0.932 257 T HN 0.087 nan 8.240 nan 0.000 0.469 258 V N 4.072 124.124 119.914 0.230 0.000 2.407 258 V HA 0.410 4.530 4.120 0.000 0.000 0.278 258 V C 0.019 176.197 176.094 0.139 0.000 1.037 258 V CA -0.749 61.609 62.300 0.097 0.000 0.900 258 V CB 1.163 33.005 31.823 0.031 0.000 0.983 258 V HN 0.650 nan 8.190 nan 0.000 0.459 259 V N 5.549 125.436 119.914 -0.045 0.000 2.378 259 V HA 0.456 4.576 4.120 0.000 0.000 0.288 259 V C -0.420 175.609 176.094 -0.108 0.000 1.016 259 V CA -0.437 61.893 62.300 0.050 0.000 0.840 259 V CB 1.212 33.054 31.823 0.032 0.000 0.994 259 V HN 0.670 nan 8.190 nan 0.000 0.431 260 F N 2.620 122.652 119.950 0.138 0.000 2.420 260 F HA 0.350 4.877 4.527 0.000 0.000 0.352 260 F C 0.835 176.700 175.800 0.107 0.000 1.108 260 F CA -0.071 57.973 58.000 0.073 0.000 1.162 260 F CB 0.880 39.940 39.000 0.101 0.000 1.118 260 F HN 0.465 nan 8.300 nan 0.000 0.510 261 E N 5.071 125.346 120.200 0.124 0.000 2.115 261 E HA 0.454 4.804 4.350 0.000 0.000 0.282 261 E C -1.071 175.611 176.600 0.136 0.000 0.987 261 E CA -0.307 56.160 56.400 0.113 0.000 0.797 261 E CB 0.726 30.436 29.700 0.018 0.000 1.086 261 E HN 0.562 nan 8.360 nan 0.000 0.397 262 I N 4.350 125.042 120.570 0.202 0.000 2.478 262 I HA 0.129 4.299 4.170 0.000 0.000 0.287 262 I C 0.052 176.221 176.117 0.087 0.000 1.042 262 I CA -0.743 60.618 61.300 0.101 0.000 1.067 262 I CB 1.573 39.542 38.000 -0.052 0.000 1.233 262 I HN 0.666 nan 8.210 nan 0.000 0.431 263 N N 4.822 123.549 118.700 0.044 0.000 2.721 263 N HA -0.221 4.519 4.740 0.000 0.000 0.249 263 N C 0.809 176.332 175.510 0.022 0.000 1.072 263 N CA 1.341 54.410 53.050 0.031 0.000 0.710 263 N CB -0.575 37.924 38.487 0.020 0.000 0.993 263 N HN 1.162 nan 8.380 nan 0.000 0.547 264 G N -2.034 106.776 108.800 0.017 0.000 2.199 264 G HA2 -0.321 3.639 3.960 0.000 0.000 0.254 264 G HA3 -0.321 3.639 3.960 0.000 0.000 0.254 264 G C 0.035 174.901 174.900 -0.056 0.000 0.982 264 G CA 0.745 45.837 45.100 -0.014 0.000 0.632 264 G HN 0.486 nan 8.290 nan 0.000 0.529 265 K N -0.014 120.345 120.400 -0.068 0.000 2.118 265 K HA 0.699 5.019 4.320 0.000 0.000 0.254 265 K C 0.133 176.614 176.600 -0.198 0.000 0.961 265 K CA -0.626 55.516 56.287 -0.241 0.000 0.876 265 K CB 1.364 33.586 32.500 -0.463 0.000 1.077 265 K HN 0.228 nan 8.250 nan 0.000 0.440 266 M N 2.009 121.407 119.600 -0.337 0.000 2.300 266 M HA 0.292 4.772 4.480 0.000 0.000 0.348 266 M C -1.218 174.882 176.300 -0.334 0.000 1.151 266 M CA -0.596 54.606 55.300 -0.164 0.000 1.046 266 M CB 0.900 33.437 32.600 -0.105 0.000 1.647 266 M HN 0.365 nan 8.290 nan 0.000 0.451 267 Y N 3.672 123.994 120.300 0.037 0.000 2.447 267 Y HA 0.416 4.966 4.550 -0.000 0.000 0.325 267 Y C -2.264 173.789 175.900 0.255 0.000 0.976 267 Y CA -2.193 55.909 58.100 0.005 0.000 1.280 267 Y CB 0.590 38.906 38.460 -0.241 0.000 1.104 267 Y HN 0.368 nan 8.280 nan 0.000 0.486 268 P HA 0.383 nan 4.420 nan 0.000 0.284 268 P C -0.967 176.576 177.300 0.405 0.000 1.258 268 P CA -0.504 62.804 63.100 0.345 0.000 0.824 268 P CB 2.111 33.935 31.700 0.207 0.000 1.038 269 L N 2.003 123.487 121.223 0.436 0.000 2.319 269 L HA 0.382 4.722 4.340 0.000 0.000 0.281 269 L C 1.224 178.351 176.870 0.429 0.000 1.005 269 L CA -0.529 54.565 54.840 0.424 0.000 0.828 269 L CB 1.441 43.829 42.059 0.549 0.000 1.227 269 L HN 0.371 nan 8.230 nan 0.000 0.415 270 T N -0.398 114.293 114.554 0.228 0.000 2.732 270 T HA 0.256 4.606 4.350 0.000 0.000 0.287 270 T C -1.886 172.706 174.700 -0.181 0.000 0.993 270 T CA -1.475 60.696 62.100 0.118 0.000 0.966 270 T CB 0.643 69.510 68.868 -0.002 0.000 1.047 270 T HN 0.286 nan 8.240 nan 0.000 0.527 271 P HA -0.084 nan 4.420 nan 0.000 0.219 271 P C 2.008 178.859 177.300 -0.747 0.000 1.150 271 P CA 1.321 63.856 63.100 -0.940 0.000 0.814 271 P CB -0.288 31.223 31.700 -0.314 0.000 0.787 272 S N 0.116 115.593 115.700 -0.372 0.000 2.356 272 S HA -0.138 4.332 4.470 0.000 0.000 0.223 272 S C 2.167 176.642 174.600 -0.210 0.000 1.032 272 S CA 1.358 59.416 58.200 -0.236 0.000 1.005 272 S CB -1.500 61.610 63.200 -0.150 0.000 0.867 272 S HN 0.114 nan 8.310 nan 0.000 0.449 273 A N 1.695 124.408 122.820 -0.179 0.000 1.898 273 A HA 0.035 4.355 4.320 0.000 0.000 0.216 273 A C 2.164 179.725 177.584 -0.038 0.000 1.181 273 A CA 1.344 53.331 52.037 -0.084 0.000 0.620 273 A CB -1.165 17.825 19.000 -0.017 0.000 0.819 273 A HN 0.951 nan 8.150 nan 0.000 0.442 274 Y N -1.581 118.736 120.300 0.029 0.000 2.546 274 Y HA 0.343 4.893 4.550 -0.000 0.000 0.287 274 Y C 0.216 176.121 175.900 0.009 0.000 1.158 274 Y CA 0.463 58.561 58.100 -0.004 0.000 1.307 274 Y CB -0.668 37.832 38.460 0.066 0.000 1.036 274 Y HN 0.007 nan 8.280 nan 0.000 0.532 275 T N 1.564 116.048 114.554 -0.116 0.000 2.770 275 T HA 0.270 4.620 4.350 0.000 0.000 0.297 275 T C -0.517 174.126 174.700 -0.094 0.000 0.997 275 T CA -0.546 61.507 62.100 -0.078 0.000 0.949 275 T CB 1.150 69.916 68.868 -0.169 0.000 0.941 275 T HN 0.286 nan 8.240 nan 0.000 0.457 276 S N 3.066 118.711 115.700 -0.090 0.000 2.525 276 S HA 0.382 4.852 4.470 0.000 0.000 0.278 276 S C -0.453 174.011 174.600 -0.227 0.000 1.234 276 S CA -0.721 57.396 58.200 -0.138 0.000 1.058 276 S CB 0.758 63.878 63.200 -0.133 0.000 0.983 276 S HN 0.761 nan 8.310 nan 0.000 0.495 277 Q N 3.922 123.603 119.800 -0.198 0.000 2.339 277 Q HA 0.314 4.654 4.340 0.000 0.000 0.268 277 Q C -1.665 174.231 176.000 -0.173 0.000 1.027 277 Q CA -0.616 55.056 55.803 -0.218 0.000 0.759 277 Q CB 0.824 29.485 28.738 -0.128 0.000 1.244 277 Q HN 0.615 nan 8.270 nan 0.000 0.464 278 D N 6.073 126.330 120.400 -0.238 0.000 2.414 278 D HA 0.037 4.677 4.640 0.000 0.000 0.232 278 D C -0.359 176.093 176.300 0.255 0.000 1.070 278 D CA -0.015 54.030 54.000 0.075 0.000 0.839 278 D CB 1.412 42.403 40.800 0.319 0.000 1.079 278 D HN 0.794 nan 8.370 nan 0.000 0.521 279 Q N 1.262 121.140 119.800 0.129 0.000 2.453 279 Q HA -0.253 4.087 4.340 0.000 0.000 0.330 279 Q C 0.528 176.618 176.000 0.150 0.000 1.417 279 Q CA 0.903 56.780 55.803 0.124 0.000 0.902 279 Q CB -2.500 26.305 28.738 0.113 0.000 1.154 279 Q HN 0.888 nan 8.270 nan 0.000 0.395 280 G N 0.717 109.577 108.800 0.100 0.000 2.186 280 G HA2 -0.369 3.591 3.960 0.000 0.000 0.266 280 G HA3 -0.369 3.591 3.960 0.000 0.000 0.266 280 G C -0.099 174.903 174.900 0.170 0.000 0.982 280 G CA 0.658 45.816 45.100 0.097 0.000 0.670 280 G HN 1.248 nan 8.290 nan 0.000 0.533 281 F N 0.601 120.550 119.950 -0.001 0.000 2.427 281 F HA 0.735 5.262 4.527 0.000 0.000 0.346 281 F C 0.251 176.057 175.800 0.011 0.000 1.120 281 F CA -1.585 56.417 58.000 0.004 0.000 1.033 281 F CB 1.136 40.132 39.000 -0.007 0.000 1.126 281 F HN 0.082 nan 8.300 nan 0.000 0.462 282 c N 3.108 121.584 118.600 -0.206 0.000 2.365 282 c HA 0.786 5.356 4.570 0.000 0.000 0.349 282 c C -0.074 173.815 174.090 -0.335 0.000 1.191 282 c CA -0.167 55.978 56.329 -0.307 0.000 2.114 282 c CB 1.496 43.938 42.510 -0.113 0.000 2.367 282 c HN 0.972 nan 8.230 nan 0.000 0.530 283 T N 0.800 115.168 114.554 -0.309 0.000 2.893 283 T HA 0.355 4.705 4.350 0.000 0.000 0.291 283 T C -0.383 174.341 174.700 0.041 0.000 1.028 283 T CA -0.394 61.621 62.100 -0.142 0.000 0.995 283 T CB 1.623 70.346 68.868 -0.242 0.000 1.051 283 T HN 0.622 nan 8.240 nan 0.000 0.470 284 S N 0.589 116.392 115.700 0.171 0.000 2.549 284 S HA 0.402 4.872 4.470 0.000 0.000 0.279 284 S C 1.549 176.266 174.600 0.195 0.000 1.321 284 S CA -0.224 58.136 58.200 0.267 0.000 1.054 284 S CB 0.233 63.622 63.200 0.315 0.000 0.899 284 S HN 0.916 nan 8.310 nan 0.000 0.497 285 G N 3.800 112.698 108.800 0.164 0.000 2.712 285 G HA2 0.115 4.075 3.960 0.000 0.000 0.212 285 G HA3 0.115 4.075 3.960 0.000 0.000 0.212 285 G C 0.094 174.889 174.900 -0.175 0.000 1.142 285 G CA -0.081 44.990 45.100 -0.048 0.000 0.789 285 G HN 0.611 nan 8.290 nan 0.000 0.535 286 F N 0.316 120.323 119.950 0.095 0.000 2.412 286 F HA 0.527 5.054 4.527 0.000 0.000 0.348 286 F C 0.621 176.426 175.800 0.008 0.000 1.102 286 F CA -0.275 57.749 58.000 0.040 0.000 1.196 286 F CB 1.316 40.299 39.000 -0.028 0.000 1.144 286 F HN -0.071 nan 8.300 nan 0.000 0.541 287 Q N 1.075 120.960 119.800 0.142 0.000 2.416 287 Q HA 0.435 4.775 4.340 0.000 0.000 0.281 287 Q C -1.392 174.607 176.000 -0.003 0.000 1.067 287 Q CA -0.744 55.104 55.803 0.076 0.000 0.809 287 Q CB 2.484 31.257 28.738 0.059 0.000 1.418 287 Q HN 0.654 nan 8.270 nan 0.000 0.411 288 S N 1.388 117.088 115.700 -0.002 0.000 2.541 288 S HA 0.293 4.763 4.470 0.000 0.000 0.283 288 S C -0.544 174.020 174.600 -0.060 0.000 1.196 288 S CA -0.512 57.651 58.200 -0.062 0.000 1.062 288 S CB 1.472 64.654 63.200 -0.031 0.000 1.009 288 S HN 0.546 nan 8.310 nan 0.000 0.502 298 K N 0.651 121.013 120.400 -0.063 0.000 2.098 298 K HA 0.460 4.780 4.320 0.000 0.000 0.258 298 K C -1.459 175.089 176.600 -0.086 0.000 0.973 298 K CA -0.564 55.716 56.287 -0.011 0.000 0.898 298 K CB 0.926 33.384 32.500 -0.070 0.000 1.057 298 K HN 0.001 nan 8.250 nan 0.000 0.447 299 W N 2.919 124.157 121.300 -0.103 0.000 2.315 299 W HA 0.367 5.027 4.660 -0.000 0.000 0.316 299 W C -0.331 176.092 176.519 -0.159 0.000 1.211 299 W CA -0.293 56.996 57.345 -0.093 0.000 1.201 299 W CB 0.399 29.828 29.460 -0.051 0.000 1.184 299 W HN 0.253 nan 8.180 nan 0.000 0.544 300 I N 4.982 125.584 120.570 0.053 0.000 2.405 300 I HA 0.188 4.358 4.170 0.000 0.000 0.280 300 I C -0.506 175.620 176.117 0.014 0.000 1.027 300 I CA -0.665 60.624 61.300 -0.019 0.000 1.161 300 I CB 0.403 38.372 38.000 -0.052 0.000 1.300 300 I HN 0.089 nan 8.210 nan 0.000 0.463 301 L N 6.532 127.717 121.223 -0.064 0.000 2.385 301 L HA 0.401 4.741 4.340 0.000 0.000 0.285 301 L C 1.108 177.971 176.870 -0.012 0.000 1.125 301 L CA -0.175 54.589 54.840 -0.126 0.000 0.890 301 L CB 0.039 41.837 42.059 -0.436 0.000 1.251 301 L HN 0.696 nan 8.230 nan 0.000 0.445 302 G N 1.106 109.925 108.800 0.033 0.000 2.531 302 G HA2 0.075 4.035 3.960 0.000 0.000 0.253 302 G HA3 0.075 4.035 3.960 0.000 0.000 0.253 302 G C 0.451 175.397 174.900 0.077 0.000 1.439 302 G CA -0.281 44.858 45.100 0.064 0.000 1.056 302 G HN 0.524 nan 8.290 nan 0.000 0.555 303 D N -0.865 119.575 120.400 0.068 0.000 2.149 303 D HA -0.141 4.499 4.640 0.000 0.000 0.198 303 D C 2.698 179.007 176.300 0.016 0.000 0.990 303 D CA 0.716 54.729 54.000 0.022 0.000 0.839 303 D CB -0.500 40.370 40.800 0.117 0.000 0.948 303 D HN 0.044 nan 8.370 nan 0.000 0.460 304 V N 0.746 120.681 119.914 0.035 0.000 2.277 304 V HA -0.304 3.816 4.120 0.000 0.000 0.253 304 V C 2.143 178.264 176.094 0.046 0.000 1.067 304 V CA 1.794 64.104 62.300 0.015 0.000 1.047 304 V CB -0.526 31.277 31.823 -0.034 0.000 0.649 304 V HN 0.133 nan 8.190 nan 0.000 0.447 305 F N -0.234 119.682 119.950 -0.056 0.000 2.149 305 F HA -0.025 4.502 4.527 -0.000 0.000 0.294 305 F C 2.103 177.929 175.800 0.043 0.000 1.095 305 F CA 1.469 59.467 58.000 -0.003 0.000 1.276 305 F CB -0.139 38.797 39.000 -0.106 0.000 1.023 305 F HN 0.040 nan 8.300 nan 0.000 0.480 306 I N 0.083 120.755 120.570 0.169 0.000 2.286 306 I HA -0.298 3.872 4.170 0.000 0.000 0.248 306 I C 2.476 178.502 176.117 -0.152 0.000 1.115 306 I CA 1.182 62.500 61.300 0.030 0.000 1.392 306 I CB -0.543 37.452 38.000 -0.008 0.000 1.065 306 I HN 0.060 nan 8.210 nan 0.000 0.418 307 R N 0.444 120.825 120.500 -0.198 0.000 2.139 307 R HA -0.182 4.159 4.340 0.000 0.000 0.243 307 R C 1.918 178.049 176.300 -0.282 0.000 1.145 307 R CA 1.212 57.158 56.100 -0.255 0.000 0.976 307 R CB -0.020 30.176 30.300 -0.173 0.000 0.866 307 R HN 0.353 nan 8.270 nan 0.000 0.449 308 E N -1.262 118.717 120.200 -0.369 0.000 2.307 308 E HA 0.025 4.375 4.350 0.000 0.000 0.195 308 E C -0.400 175.605 176.600 -0.991 0.000 0.975 308 E CA 0.638 56.641 56.400 -0.661 0.000 0.878 308 E CB 0.511 29.731 29.700 -0.800 0.000 0.845 308 E HN 0.262 nan 8.360 nan 0.000 0.488 309 Y N -0.070 120.088 120.300 -0.238 0.000 2.402 309 Y HA 0.192 4.741 4.550 -0.000 0.000 0.325 309 Y C -0.524 175.354 175.900 -0.036 0.000 1.009 309 Y CA -1.322 56.681 58.100 -0.163 0.000 1.278 309 Y CB 0.560 38.817 38.460 -0.339 0.000 1.105 309 Y HN -0.107 nan 8.280 nan 0.000 0.476 310 Y N 2.755 123.077 120.300 0.036 0.000 2.865 310 Y HA 0.056 4.606 4.550 -0.000 0.000 0.338 310 Y C -0.060 175.783 175.900 -0.095 0.000 1.269 310 Y CA 0.583 58.697 58.100 0.024 0.000 1.585 310 Y CB 0.400 38.916 38.460 0.094 0.000 1.224 310 Y HN 0.513 nan 8.280 nan 0.000 0.554 311 S N 5.439 120.890 115.700 -0.415 0.000 2.478 311 S HA 0.607 5.077 4.470 0.000 0.000 0.312 311 S C -1.028 173.086 174.600 -0.809 0.000 1.094 311 S CA -0.891 56.979 58.200 -0.551 0.000 1.081 311 S CB 1.481 64.447 63.200 -0.390 0.000 1.007 311 S HN 0.479 nan 8.310 nan 0.000 0.475 312 V N 3.740 123.135 119.914 -0.865 0.000 2.459 312 V HA 0.532 4.652 4.120 0.000 0.000 0.295 312 V C -1.141 174.370 176.094 -0.970 0.000 1.029 312 V CA -0.677 61.216 62.300 -0.678 0.000 0.874 312 V CB 0.965 32.584 31.823 -0.340 0.000 0.985 312 V HN 0.786 nan 8.190 nan 0.000 0.438 313 F N 2.460 121.854 119.950 -0.928 0.000 2.388 313 F HA 0.465 4.992 4.527 -0.000 0.000 0.358 313 F C 0.166 175.636 175.800 -0.549 0.000 1.122 313 F CA -0.835 56.415 58.000 -1.250 0.000 1.056 313 F CB 1.270 38.724 39.000 -2.577 0.000 1.155 313 F HN 0.426 nan 8.300 nan 0.000 0.461 314 D N 3.049 123.527 120.400 0.130 0.000 2.472 314 D HA 0.259 4.899 4.640 0.000 0.000 0.234 314 D C 0.906 177.468 176.300 0.437 0.000 1.088 314 D CA -0.298 53.865 54.000 0.272 0.000 0.882 314 D CB 0.669 41.551 40.800 0.136 0.000 1.037 314 D HN 0.294 nan 8.370 nan 0.000 0.520 315 R N 2.541 123.305 120.500 0.439 0.000 2.173 315 R HA 0.158 4.498 4.340 0.000 0.000 0.208 315 R C 1.720 178.165 176.300 0.243 0.000 1.035 315 R CA 0.708 57.029 56.100 0.369 0.000 1.004 315 R CB -0.411 30.121 30.300 0.387 0.000 0.917 315 R HN 0.483 nan 8.270 nan 0.000 0.462 316 A N 1.956 124.896 122.820 0.201 0.000 1.892 316 A HA -0.182 4.138 4.320 0.000 0.000 0.218 316 A C 1.518 179.152 177.584 0.085 0.000 1.188 316 A CA 1.772 53.880 52.037 0.119 0.000 0.631 316 A CB -0.219 18.833 19.000 0.087 0.000 0.822 316 A HN 0.276 nan 8.150 nan 0.000 0.447 317 N N -1.068 117.675 118.700 0.071 0.000 2.171 317 N HA 0.028 4.768 4.740 0.000 0.000 0.212 317 N C -0.616 174.946 175.510 0.086 0.000 1.184 317 N CA 0.070 53.133 53.050 0.022 0.000 0.888 317 N CB 0.224 38.652 38.487 -0.099 0.000 1.038 317 N HN 0.357 nan 8.380 nan 0.000 0.517 318 N N 1.223 120.035 118.700 0.187 0.000 2.667 318 N HA -0.177 4.563 4.740 0.000 0.000 0.263 318 N C -1.047 174.629 175.510 0.277 0.000 1.038 318 N CA 0.765 53.981 53.050 0.277 0.000 0.749 318 N CB -1.040 37.548 38.487 0.168 0.000 0.892 318 N HN 0.383 nan 8.380 nan 0.000 0.546 319 L N -0.428 120.989 121.223 0.324 0.000 2.350 319 L HA 0.580 4.920 4.340 0.000 0.000 0.260 319 L C 0.152 177.239 176.870 0.361 0.000 1.015 319 L CA -1.071 53.947 54.840 0.296 0.000 0.821 319 L CB 2.238 44.427 42.059 0.216 0.000 1.370 319 L HN -0.200 nan 8.230 nan 0.000 0.416 320 V N 0.971 121.011 119.914 0.210 0.000 2.407 320 V HA 0.557 4.677 4.120 0.000 0.000 0.278 320 V C 0.488 176.493 176.094 -0.149 0.000 1.037 320 V CA -0.362 61.869 62.300 -0.115 0.000 0.900 320 V CB 1.269 32.920 31.823 -0.287 0.000 0.983 320 V HN 0.835 nan 8.190 nan 0.000 0.459 321 G N 4.811 113.344 108.800 -0.444 0.000 2.400 321 G HA2 0.757 4.717 3.960 0.000 0.000 0.333 321 G HA3 0.757 4.717 3.960 0.000 0.000 0.333 321 G C -1.224 173.242 174.900 -0.723 0.000 1.143 321 G CA -0.572 43.906 45.100 -1.037 0.000 0.914 321 G HN 0.589 nan 8.290 nan 0.000 0.480 322 L N 0.793 121.689 121.223 -0.545 0.000 2.436 322 L HA 0.761 5.101 4.340 0.000 0.000 0.268 322 L C 0.010 176.822 176.870 -0.096 0.000 0.974 322 L CA -0.776 53.910 54.840 -0.256 0.000 0.826 322 L CB 2.234 44.161 42.059 -0.220 0.000 1.291 322 L HN 0.747 nan 8.230 nan 0.000 0.406 323 A N 2.365 125.182 122.820 -0.005 0.000 2.566 323 A HA 0.690 5.010 4.320 0.000 0.000 0.292 323 A C -1.219 176.550 177.584 0.308 0.000 1.112 323 A CA -0.760 51.293 52.037 0.028 0.000 0.707 323 A CB 1.937 20.643 19.000 -0.491 0.000 1.302 323 A HN 0.645 nan 8.150 nan 0.000 0.409 324 K N 1.060 121.647 120.400 0.312 0.000 2.368 324 K HA 0.565 4.885 4.320 0.000 0.000 0.282 324 K C 0.202 176.860 176.600 0.097 0.000 1.035 324 K CA 0.366 56.759 56.287 0.177 0.000 0.973 324 K CB 0.816 33.385 32.500 0.115 0.000 0.957 324 K HN 1.003 nan 8.250 nan 0.000 0.474 325 A N 4.631 127.434 122.820 -0.028 0.000 2.322 325 A HA 0.305 4.625 4.320 0.000 0.000 0.269 325 A C 0.097 177.736 177.584 0.092 0.000 1.094 325 A CA -0.720 51.398 52.037 0.135 0.000 0.807 325 A CB 0.204 19.311 19.000 0.179 0.000 1.047 325 A HN 0.883 nan 8.150 nan 0.000 0.487 326 I N 0.000 120.662 120.570 0.153 0.000 2.984 326 I HA 0.000 4.170 4.170 0.000 0.000 0.288 326 I CA 0.000 61.356 61.300 0.093 0.000 1.566 326 I CB 0.000 38.005 38.000 0.007 0.000 1.214 326 I HN 0.000 nan 8.210 nan 0.000 0.494