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 3cms_1_A DATA FIRST_RESID -2 DATA SEQUENCE GEXVASVPLT NYLDSQYFGK IYLGTPPQEF TVLFDTGSSD FWVPSIYcKS DATA SEQUENCE NAcKNHQRFD PRKSSTFQNL GKPLSIHYGT GSMQGILGYD TVTVSNIVDI DATA SEQUENCE QQTVGLSTQE PGDFFTYAEF 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 0.000 174.935 174.900 0.058 0.000 0.946 -2 G CA 0.000 45.136 45.100 0.061 0.000 0.502 2 A N 2.944 125.812 122.820 0.081 0.000 2.350 2 A HA 0.969 5.289 4.320 0.000 0.000 0.324 2 A C -0.217 177.396 177.584 0.047 0.000 1.118 2 A CA -0.572 51.501 52.037 0.061 0.000 0.783 2 A CB 1.864 20.897 19.000 0.054 0.000 1.236 2 A HN 0.797 nan 8.150 nan 0.000 0.457 3 S N 0.545 116.270 115.700 0.041 0.000 2.478 3 S HA 0.570 5.040 4.470 0.000 0.000 0.312 3 S C -0.767 173.836 174.600 0.004 0.000 1.094 3 S CA -0.469 57.750 58.200 0.032 0.000 1.081 3 S CB 1.490 64.730 63.200 0.065 0.000 1.007 3 S HN 0.627 nan 8.310 nan 0.000 0.475 4 V N 5.309 125.188 119.914 -0.057 0.000 2.349 4 V HA 0.359 4.479 4.120 0.000 0.000 0.284 4 V C -2.448 173.597 176.094 -0.082 0.000 1.014 4 V CA -2.179 60.072 62.300 -0.081 0.000 0.826 4 V CB 1.166 32.857 31.823 -0.220 0.000 1.009 4 V HN 0.613 nan 8.190 nan 0.000 0.431 5 P HA 0.230 nan 4.420 nan 0.000 0.267 5 P C -0.692 176.573 177.300 -0.059 0.000 1.205 5 P CA 0.161 63.250 63.100 -0.019 0.000 0.765 5 P CB 0.664 32.378 31.700 0.024 0.000 0.828 6 L N 2.743 123.883 121.223 -0.139 0.000 2.334 6 L HA 0.530 4.870 4.340 0.000 0.000 0.275 6 L C 0.789 177.568 176.870 -0.153 0.000 1.036 6 L CA -0.322 54.385 54.840 -0.221 0.000 0.807 6 L CB 1.363 43.062 42.059 -0.599 0.000 1.231 6 L HN 0.229 nan 8.230 nan 0.000 0.438 7 T N 1.005 115.473 114.554 -0.143 0.000 2.855 7 T HA 0.426 4.776 4.350 0.000 0.000 0.281 7 T C -0.610 173.844 174.700 -0.409 0.000 1.007 7 T CA -0.755 61.284 62.100 -0.101 0.000 1.009 7 T CB 1.206 70.159 68.868 0.143 0.000 0.983 7 T HN 0.734 nan 8.240 nan 0.000 0.455 8 N N 0.507 119.057 118.700 -0.250 0.000 2.354 8 N HA 0.314 5.054 4.740 0.000 0.000 0.287 8 N C -1.349 174.149 175.510 -0.019 0.000 1.016 8 N CA -0.922 51.913 53.050 -0.359 0.000 0.871 8 N CB 0.939 39.314 38.487 -0.187 0.000 1.299 8 N HN 0.465 nan 8.380 nan 0.000 0.482 9 Y N 4.937 125.157 120.300 -0.133 0.000 2.616 9 Y HA 0.220 4.770 4.550 -0.000 0.000 0.350 9 Y C 0.783 176.753 175.900 0.116 0.000 1.119 9 Y CA -1.337 56.923 58.100 0.266 0.000 1.467 9 Y CB -0.282 38.557 38.460 0.632 0.000 1.287 9 Y HN 0.714 nan 8.280 nan 0.000 0.504 10 L N 5.991 127.117 121.223 -0.161 0.000 4.035 10 L HA -0.439 3.901 4.340 0.000 0.000 0.490 10 L C 0.177 176.929 176.870 -0.197 0.000 1.163 10 L CA 1.374 56.082 54.840 -0.219 0.000 0.680 10 L CB -0.635 41.214 42.059 -0.350 0.000 1.409 10 L HN 0.820 nan 8.230 nan 0.000 0.786 11 D N -1.224 119.100 120.400 -0.126 0.000 2.978 11 D HA -0.205 4.435 4.640 0.000 0.000 0.205 11 D C 1.247 177.499 176.300 -0.080 0.000 1.093 11 D CA 1.567 55.507 54.000 -0.099 0.000 1.006 11 D CB -0.728 40.013 40.800 -0.099 0.000 1.116 11 D HN 0.579 nan 8.370 nan 0.000 0.419 12 S N -1.093 114.559 115.700 -0.081 0.000 2.470 12 S HA 0.107 4.577 4.470 0.000 0.000 0.222 12 S C 0.528 175.212 174.600 0.139 0.000 1.024 12 S CA 0.342 58.552 58.200 0.016 0.000 0.931 12 S CB 0.609 63.817 63.200 0.014 0.000 0.791 12 S HN 0.362 nan 8.310 nan 0.000 0.513 13 Q N -0.291 119.615 119.800 0.177 0.000 2.379 13 Q HA 0.445 4.785 4.340 0.000 0.000 0.278 13 Q C -1.602 174.399 176.000 0.001 0.000 1.068 13 Q CA -0.785 55.185 55.803 0.278 0.000 0.816 13 Q CB 2.057 31.231 28.738 0.727 0.000 1.387 13 Q HN 0.340 nan 8.270 nan 0.000 0.413 14 Y N 2.703 122.914 120.300 -0.149 0.000 2.749 14 Y HA 0.517 5.067 4.550 -0.000 0.000 0.343 14 Y C -1.934 173.898 175.900 -0.113 0.000 1.015 14 Y CA -1.319 56.621 58.100 -0.267 0.000 1.270 14 Y CB 0.329 38.717 38.460 -0.120 0.000 1.097 14 Y HN 0.564 nan 8.280 nan 0.000 0.571 15 F N 2.068 122.049 119.950 0.053 0.000 2.509 15 F HA 1.051 5.578 4.527 -0.000 0.000 0.334 15 F C 0.378 176.187 175.800 0.016 0.000 1.060 15 F CA -1.265 56.740 58.000 0.009 0.000 0.997 15 F CB 1.112 40.152 39.000 0.068 0.000 1.271 15 F HN 0.521 nan 8.300 nan 0.000 0.488 16 G N 0.148 109.131 108.800 0.305 0.000 2.682 16 G HA2 0.554 4.514 3.960 0.000 0.000 0.290 16 G HA3 0.554 4.514 3.960 0.000 0.000 0.290 16 G C -2.060 172.930 174.900 0.150 0.000 1.425 16 G CA -1.255 44.043 45.100 0.331 0.000 0.807 16 G HN 0.466 nan 8.290 nan 0.000 0.482 17 K N -0.224 120.235 120.400 0.099 0.000 2.172 17 K HA 0.660 4.980 4.320 0.000 0.000 0.276 17 K C -0.050 176.473 176.600 -0.129 0.000 1.013 17 K CA -0.312 55.926 56.287 -0.080 0.000 0.913 17 K CB 1.221 33.646 32.500 -0.125 0.000 1.055 17 K HN 0.587 nan 8.250 nan 0.000 0.461 18 I N -1.506 118.902 120.570 -0.270 0.000 2.969 18 I HA 0.574 4.744 4.170 0.000 0.000 0.307 18 I C -1.354 174.521 176.117 -0.404 0.000 1.149 18 I CA -1.034 60.139 61.300 -0.211 0.000 1.008 18 I CB 1.717 39.700 38.000 -0.029 0.000 1.232 18 I HN 0.332 nan 8.210 nan 0.000 0.435 19 Y N 3.698 124.118 120.300 0.200 0.000 2.409 19 Y HA 0.781 5.331 4.550 0.000 0.000 0.343 19 Y C -0.862 175.186 175.900 0.247 0.000 0.973 19 Y CA -0.849 57.387 58.100 0.227 0.000 1.064 19 Y CB 2.139 40.689 38.460 0.150 0.000 1.207 19 Y HN 0.596 nan 8.280 nan 0.000 0.452 20 L N 2.499 124.008 121.223 0.478 0.000 2.386 20 L HA 0.949 5.289 4.340 0.000 0.000 0.271 20 L C 0.001 177.110 176.870 0.399 0.000 0.993 20 L CA 0.147 55.171 54.840 0.308 0.000 0.819 20 L CB 1.678 43.793 42.059 0.094 0.000 1.294 20 L HN 0.817 nan 8.230 nan 0.000 0.414 21 G N 2.543 111.540 108.800 0.329 0.000 2.756 21 G HA2 -0.049 3.911 3.960 0.000 0.000 0.678 21 G HA3 -0.049 3.911 3.960 0.000 0.000 0.678 21 G C -0.676 174.401 174.900 0.296 0.000 1.349 21 G CA -0.376 44.983 45.100 0.430 0.000 0.847 21 G HN 0.816 nan 8.290 nan 0.000 0.548 22 T N 3.477 118.181 114.554 0.249 0.000 2.985 22 T HA 0.632 4.982 4.350 0.000 0.000 0.315 22 T C -2.305 172.469 174.700 0.123 0.000 1.001 22 T CA -0.424 61.772 62.100 0.160 0.000 1.016 22 T CB 2.429 71.378 68.868 0.135 0.000 0.993 22 T HN 0.664 nan 8.240 nan 0.000 0.454 23 P HA 0.319 nan 4.420 nan 0.000 0.272 23 P C -2.820 174.552 177.300 0.120 0.000 1.240 23 P CA -1.631 61.517 63.100 0.081 0.000 0.791 23 P CB -0.302 31.424 31.700 0.043 0.000 0.978 24 P HA 0.241 nan 4.420 nan 0.000 0.285 24 P C -0.796 176.637 177.300 0.222 0.000 1.259 24 P CA -0.136 63.084 63.100 0.200 0.000 0.794 24 P CB 0.626 32.411 31.700 0.141 0.000 0.940 25 Q N 0.640 120.642 119.800 0.336 0.000 2.245 25 Q HA 0.405 4.745 4.340 0.000 0.000 0.256 25 Q C -0.127 175.992 176.000 0.198 0.000 0.942 25 Q CA -0.712 55.234 55.803 0.239 0.000 0.896 25 Q CB 1.984 30.849 28.738 0.211 0.000 1.272 25 Q HN 0.436 nan 8.270 nan 0.000 0.442 26 E N 2.568 122.704 120.200 -0.107 0.000 2.191 26 E HA 0.426 4.776 4.350 0.000 0.000 0.278 26 E C -1.450 174.754 176.600 -0.660 0.000 0.972 26 E CA -0.416 55.883 56.400 -0.167 0.000 0.804 26 E CB 0.738 30.511 29.700 0.122 0.000 1.110 26 E HN 0.451 nan 8.360 nan 0.000 0.394 27 F N 0.632 120.512 119.950 -0.117 0.000 2.599 27 F HA 0.317 4.844 4.527 -0.000 0.000 0.311 27 F C -0.026 175.687 175.800 -0.144 0.000 1.076 27 F CA -0.756 57.189 58.000 -0.092 0.000 0.937 27 F CB 2.425 41.385 39.000 -0.068 0.000 1.282 27 F HN 0.164 nan 8.300 nan 0.000 0.460 28 T N 2.735 117.342 114.554 0.088 0.000 2.771 28 T HA 0.647 4.997 4.350 0.000 0.000 0.281 28 T C -0.745 173.941 174.700 -0.023 0.000 0.982 28 T CA -0.618 61.485 62.100 0.006 0.000 0.978 28 T CB 1.117 69.962 68.868 -0.039 0.000 0.930 28 T HN 0.549 nan 8.240 nan 0.000 0.447 29 V N 1.684 121.513 119.914 -0.142 0.000 2.962 29 V HA 0.774 4.894 4.120 0.000 0.000 0.313 29 V C -0.855 174.963 176.094 -0.460 0.000 1.099 29 V CA -1.416 60.681 62.300 -0.338 0.000 0.971 29 V CB 1.865 33.395 31.823 -0.489 0.000 1.028 29 V HN 0.669 nan 8.190 nan 0.000 0.430 30 L N 3.533 124.441 121.223 -0.526 0.000 2.261 30 L HA 0.583 4.923 4.340 0.000 0.000 0.289 30 L C -0.725 175.892 176.870 -0.422 0.000 1.059 30 L CA 0.083 54.666 54.840 -0.429 0.000 0.816 30 L CB -0.063 41.529 42.059 -0.778 0.000 1.191 30 L HN 0.601 nan 8.230 nan 0.000 0.431 31 F N 3.793 123.715 119.950 -0.046 0.000 2.434 31 F HA 0.227 4.754 4.527 0.000 0.000 0.358 31 F C 0.496 176.285 175.800 -0.018 0.000 1.136 31 F CA -0.266 57.700 58.000 -0.057 0.000 1.157 31 F CB 0.293 39.277 39.000 -0.026 0.000 1.167 31 F HN 0.447 nan 8.300 nan 0.000 0.539 32 D N 2.326 122.759 120.400 0.055 0.000 2.477 32 D HA 0.097 4.737 4.640 0.000 0.000 0.239 32 D C 1.113 177.452 176.300 0.065 0.000 1.102 32 D CA -0.270 53.747 54.000 0.028 0.000 0.901 32 D CB 0.836 41.621 40.800 -0.025 0.000 1.026 32 D HN 0.543 nan 8.370 nan 0.000 0.515 33 T N -0.472 114.117 114.554 0.058 0.000 3.113 33 T HA 0.058 4.408 4.350 0.000 0.000 0.263 33 T C 1.597 176.491 174.700 0.324 0.000 1.143 33 T CA 0.389 62.568 62.100 0.133 0.000 1.090 33 T CB 0.168 68.993 68.868 -0.072 0.000 0.922 33 T HN 0.275 nan 8.240 nan 0.000 0.521 34 G N 0.892 109.860 108.800 0.280 0.000 3.189 34 G HA2 0.426 4.386 3.960 0.000 0.000 0.225 34 G HA3 0.426 4.386 3.960 0.000 0.000 0.225 34 G C 0.336 175.475 174.900 0.397 0.000 1.159 34 G CA 0.095 45.436 45.100 0.402 0.000 0.763 34 G HN 0.741 nan 8.290 nan 0.000 0.549 35 S N -2.043 113.830 115.700 0.289 0.000 2.720 35 S HA 0.673 5.143 4.470 0.000 0.000 0.287 35 S C 0.115 174.825 174.600 0.184 0.000 1.168 35 S CA -0.295 58.056 58.200 0.252 0.000 0.832 35 S CB 1.901 65.324 63.200 0.372 0.000 1.166 35 S HN -0.086 nan 8.310 nan 0.000 0.493 36 S N -0.251 115.545 115.700 0.160 0.000 2.728 36 S HA 0.335 4.805 4.470 0.000 0.000 0.257 36 S C -0.810 173.881 174.600 0.150 0.000 1.060 36 S CA -0.305 57.970 58.200 0.125 0.000 1.126 36 S CB 0.067 63.317 63.200 0.083 0.000 1.099 36 S HN 0.684 nan 8.310 nan 0.000 0.617 37 D N 1.442 121.965 120.400 0.205 0.000 2.264 37 D HA 0.398 5.038 4.640 0.000 0.000 0.249 37 D C -1.009 175.493 176.300 0.337 0.000 1.070 37 D CA -0.069 54.087 54.000 0.261 0.000 0.912 37 D CB 0.841 41.813 40.800 0.286 0.000 1.193 37 D HN 0.125 nan 8.370 nan 0.000 0.427 38 F N 4.270 124.291 119.950 0.119 0.000 2.467 38 F HA 0.563 5.090 4.527 0.000 0.000 0.336 38 F C -1.336 174.493 175.800 0.049 0.000 1.123 38 F CA -1.035 56.953 58.000 -0.021 0.000 0.964 38 F CB 0.767 39.740 39.000 -0.046 0.000 1.136 38 F HN 0.361 nan 8.300 nan 0.000 0.447 39 W N 6.706 127.731 121.300 -0.458 0.000 3.146 39 W HA 0.688 5.348 4.660 -0.000 0.000 0.319 39 W C -2.215 173.967 176.519 -0.563 0.000 1.258 39 W CA -1.349 55.636 57.345 -0.599 0.000 1.189 39 W CB 0.631 29.915 29.460 -0.292 0.000 1.412 39 W HN 0.660 nan 8.180 nan 0.000 0.567 40 V N -1.697 118.055 119.914 -0.270 0.000 3.078 40 V HA 0.703 4.823 4.120 0.000 0.000 0.311 40 V C -2.843 173.245 176.094 -0.009 0.000 1.138 40 V CA -2.986 59.105 62.300 -0.348 0.000 1.007 40 V CB 1.730 32.983 31.823 -0.952 0.000 1.045 40 V HN 0.330 nan 8.190 nan 0.000 0.432 41 P HA 0.310 nan 4.420 nan 0.000 0.269 41 P C -0.375 176.998 177.300 0.121 0.000 1.215 41 P CA 0.290 63.458 63.100 0.113 0.000 0.780 41 P CB 0.665 32.440 31.700 0.125 0.000 0.898 42 S N 1.619 117.380 115.700 0.102 0.000 2.648 42 S HA 0.356 4.826 4.470 0.000 0.000 0.305 42 S C 1.424 176.014 174.600 -0.017 0.000 1.094 42 S CA -0.845 57.410 58.200 0.093 0.000 0.983 42 S CB 0.576 63.865 63.200 0.148 0.000 1.101 42 S HN 0.550 nan 8.310 nan 0.000 0.514 43 I N -1.113 119.350 120.570 -0.178 0.000 2.597 43 I HA -0.201 3.969 4.170 0.000 0.000 0.262 43 I C 0.844 176.754 176.117 -0.346 0.000 1.194 43 I CA 1.675 62.786 61.300 -0.314 0.000 1.437 43 I CB -0.593 37.137 38.000 -0.449 0.000 1.096 43 I HN 0.677 nan 8.210 nan 0.000 0.451 44 Y N 1.044 121.330 120.300 -0.023 0.000 2.490 44 Y HA 0.220 4.769 4.550 -0.000 0.000 0.281 44 Y C 1.473 177.361 175.900 -0.020 0.000 1.174 44 Y CA -0.448 57.639 58.100 -0.022 0.000 1.295 44 Y CB -0.494 37.954 38.460 -0.020 0.000 1.062 44 Y HN 0.291 nan 8.280 nan 0.000 0.522 45 c N 1.687 120.336 118.600 0.082 0.000 2.265 45 c HA 0.300 4.870 4.570 0.000 0.000 0.332 45 c C 1.243 175.347 174.090 0.022 0.000 1.248 45 c CA -0.550 55.806 56.329 0.044 0.000 1.727 45 c CB -0.664 41.862 42.510 0.026 0.000 2.348 45 c HN 0.499 nan 8.230 nan 0.000 0.519 46 K N 2.611 123.025 120.400 0.023 0.000 2.358 46 K HA 0.152 4.472 4.320 0.000 0.000 0.197 46 K C 0.929 177.537 176.600 0.013 0.000 1.025 46 K CA 0.031 56.326 56.287 0.014 0.000 1.104 46 K CB 0.361 32.870 32.500 0.016 0.000 0.855 46 K HN 0.645 nan 8.250 nan 0.000 0.531 47 S N 1.214 116.925 115.700 0.018 0.000 2.566 47 S HA -0.007 4.463 4.470 0.000 0.000 0.280 47 S C 0.812 175.423 174.600 0.019 0.000 1.343 47 S CA -0.162 58.052 58.200 0.024 0.000 1.036 47 S CB 0.542 63.764 63.200 0.035 0.000 0.866 47 S HN 0.321 nan 8.310 nan 0.000 0.526 48 N N 1.671 120.379 118.700 0.014 0.000 2.137 48 N HA -0.195 4.545 4.740 0.000 0.000 0.190 48 N C 1.890 177.389 175.510 -0.019 0.000 1.017 48 N CA 1.047 54.090 53.050 -0.011 0.000 0.859 48 N CB -0.221 38.251 38.487 -0.024 0.000 1.002 48 N HN 0.689 nan 8.380 nan 0.000 0.428 49 A N 0.296 123.127 122.820 0.017 0.000 2.019 49 A HA -0.125 4.195 4.320 0.000 0.000 0.219 49 A C 2.343 180.011 177.584 0.141 0.000 1.164 49 A CA 0.910 52.988 52.037 0.068 0.000 0.644 49 A CB -0.655 18.425 19.000 0.135 0.000 0.805 49 A HN 0.455 nan 8.150 nan 0.000 0.449 50 c N -1.093 117.551 118.600 0.072 0.000 2.475 50 c HA 0.047 4.617 4.570 0.000 0.000 0.279 50 c C 2.557 176.685 174.090 0.063 0.000 1.322 50 c CA 1.046 57.421 56.329 0.077 0.000 1.734 50 c CB -0.883 41.651 42.510 0.040 0.000 2.005 50 c HN 0.616 nan 8.230 nan 0.000 0.495 51 K N 0.922 121.331 120.400 0.016 0.000 2.283 51 K HA -0.082 4.238 4.320 0.000 0.000 0.202 51 K C 1.537 178.102 176.600 -0.057 0.000 1.048 51 K CA 0.739 57.015 56.287 -0.020 0.000 0.948 51 K CB -0.226 32.256 32.500 -0.031 0.000 0.742 51 K HN 0.527 nan 8.250 nan 0.000 0.458 52 N N 0.114 118.764 118.700 -0.083 0.000 2.268 52 N HA -0.013 4.727 4.740 0.000 0.000 0.204 52 N C -0.675 174.579 175.510 -0.425 0.000 1.124 52 N CA 0.038 52.946 53.050 -0.237 0.000 0.838 52 N CB 0.350 38.649 38.487 -0.314 0.000 0.994 52 N HN 0.187 nan 8.380 nan 0.000 0.489 53 H N -1.118 117.902 119.070 -0.083 0.000 2.931 53 H HA 0.280 4.836 4.556 -0.000 0.000 0.331 53 H C -0.755 174.557 175.328 -0.027 0.000 1.273 53 H CA -0.638 55.371 56.048 -0.064 0.000 1.171 53 H CB 0.890 30.627 29.762 -0.042 0.000 1.898 53 H HN -0.079 nan 8.280 nan 0.000 0.562 54 Q N 1.580 121.477 119.800 0.162 0.000 2.296 54 Q HA 0.261 4.601 4.340 0.000 0.000 0.262 54 Q C -0.489 175.673 176.000 0.270 0.000 0.981 54 Q CA 0.263 56.114 55.803 0.080 0.000 0.905 54 Q CB 0.762 29.434 28.738 -0.110 0.000 1.186 54 Q HN 0.408 nan 8.270 nan 0.000 0.399 55 R N 2.076 122.696 120.500 0.199 0.000 2.437 55 R HA 0.321 4.661 4.340 0.000 0.000 0.310 55 R C -0.474 176.017 176.300 0.319 0.000 0.955 55 R CA -0.764 55.487 56.100 0.252 0.000 0.851 55 R CB 1.204 31.551 30.300 0.079 0.000 1.161 55 R HN 0.397 nan 8.270 nan 0.000 0.446 56 F N 2.912 123.031 119.950 0.281 0.000 2.504 56 F HA 0.026 4.553 4.527 -0.000 0.000 0.369 56 F C 0.242 176.029 175.800 -0.021 0.000 1.082 56 F CA -0.187 57.957 58.000 0.239 0.000 1.216 56 F CB 0.519 39.554 39.000 0.059 0.000 1.108 56 F HN 0.362 nan 8.300 nan 0.000 0.554 57 D N 9.037 129.021 120.400 -0.695 0.000 2.473 57 D HA 0.284 4.924 4.640 0.000 0.000 0.226 57 D C -1.917 173.756 176.300 -1.045 0.000 1.089 57 D CA -2.393 51.196 54.000 -0.684 0.000 0.883 57 D CB 1.494 42.055 40.800 -0.398 0.000 1.029 57 D HN 0.230 nan 8.370 nan 0.000 0.517 58 P HA -0.079 nan 4.420 nan 0.000 0.220 58 P C 1.253 178.330 177.300 -0.372 0.000 1.148 58 P CA 0.631 63.209 63.100 -0.870 0.000 0.803 58 P CB 0.362 31.452 31.700 -1.016 0.000 0.782 59 R N 0.252 120.581 120.500 -0.285 0.000 2.170 59 R HA -0.116 4.224 4.340 0.000 0.000 0.242 59 R C 1.778 178.013 176.300 -0.108 0.000 1.145 59 R CA 1.258 57.280 56.100 -0.130 0.000 0.984 59 R CB -0.433 29.789 30.300 -0.129 0.000 0.869 59 R HN 0.292 nan 8.270 nan 0.000 0.455 60 K N -0.264 120.031 120.400 -0.176 0.000 2.387 60 K HA 0.100 4.420 4.320 0.000 0.000 0.198 60 K C 0.057 176.634 176.600 -0.039 0.000 1.022 60 K CA -0.083 56.142 56.287 -0.102 0.000 1.128 60 K CB 0.943 33.368 32.500 -0.124 0.000 0.853 60 K HN -0.094 nan 8.250 nan 0.000 0.523 61 S N 0.550 116.241 115.700 -0.016 0.000 2.478 61 S HA 0.122 4.592 4.470 0.000 0.000 0.312 61 S C 0.799 175.498 174.600 0.164 0.000 1.094 61 S CA -0.771 57.499 58.200 0.117 0.000 1.081 61 S CB 1.390 64.741 63.200 0.250 0.000 1.007 61 S HN 0.229 nan 8.310 nan 0.000 0.475 62 S N 2.731 118.518 115.700 0.146 0.000 2.603 62 S HA 0.009 4.479 4.470 0.000 0.000 0.220 62 S C 1.051 175.743 174.600 0.154 0.000 0.967 62 S CA 0.701 58.977 58.200 0.128 0.000 0.920 62 S CB -0.476 62.778 63.200 0.090 0.000 0.773 62 S HN 0.835 nan 8.310 nan 0.000 0.529 63 T N -1.836 112.844 114.554 0.210 0.000 3.040 63 T HA 0.355 4.705 4.350 0.000 0.000 0.266 63 T C -0.023 174.833 174.700 0.259 0.000 1.005 63 T CA -0.610 61.605 62.100 0.192 0.000 0.906 63 T CB -0.442 68.530 68.868 0.173 0.000 1.082 63 T HN 0.295 nan 8.240 nan 0.000 0.531 64 F N 3.142 123.202 119.950 0.184 0.000 2.506 64 F HA 0.490 5.017 4.527 0.000 0.000 0.351 64 F C 0.246 176.154 175.800 0.180 0.000 1.136 64 F CA -0.672 57.462 58.000 0.225 0.000 1.298 64 F CB 0.676 39.835 39.000 0.265 0.000 1.145 64 F HN 0.167 nan 8.300 nan 0.000 0.593 65 Q N 5.573 124.812 119.800 -0.935 0.000 2.406 65 Q HA 0.177 4.517 4.340 0.000 0.000 0.244 65 Q C -1.237 174.189 176.000 -0.957 0.000 0.884 65 Q CA -0.548 54.822 55.803 -0.723 0.000 0.813 65 Q CB 0.819 29.456 28.738 -0.168 0.000 1.368 65 Q HN 0.907 nan 8.270 nan 0.000 0.439 66 N N 2.590 120.749 118.700 -0.902 0.000 2.374 66 N HA 0.013 4.753 4.740 0.000 0.000 0.241 66 N C 0.023 175.380 175.510 -0.255 0.000 1.262 66 N CA 0.153 52.953 53.050 -0.417 0.000 0.880 66 N CB 0.626 39.073 38.487 -0.068 0.000 1.105 66 N HN 0.602 nan 8.380 nan 0.000 0.438 67 L N 1.683 122.774 121.223 -0.220 0.000 3.017 67 L HA 0.365 4.705 4.340 0.000 0.000 0.265 67 L C 1.199 177.945 176.870 -0.207 0.000 1.128 67 L CA 1.364 56.067 54.840 -0.229 0.000 0.984 67 L CB -0.226 41.597 42.059 -0.394 0.000 1.464 67 L HN 0.901 nan 8.230 nan 0.000 0.556 68 G N 0.202 108.902 108.800 -0.168 0.000 2.347 68 G HA2 -0.292 3.668 3.960 0.000 0.000 0.247 68 G HA3 -0.292 3.668 3.960 0.000 0.000 0.247 68 G C 0.381 175.182 174.900 -0.165 0.000 1.037 68 G CA 0.525 45.539 45.100 -0.143 0.000 0.622 68 G HN 0.294 nan 8.290 nan 0.000 0.521 69 K N 2.100 122.361 120.400 -0.232 0.000 2.524 69 K HA 0.238 4.558 4.320 0.000 0.000 0.279 69 K C -2.123 174.407 176.600 -0.117 0.000 0.993 69 K CA -0.809 55.333 56.287 -0.242 0.000 1.030 69 K CB 0.556 32.788 32.500 -0.446 0.000 0.891 69 K HN 0.270 nan 8.250 nan 0.000 0.488 70 P HA 0.146 nan 4.420 nan 0.000 0.272 70 P C -0.678 176.602 177.300 -0.035 0.000 1.240 70 P CA -0.513 62.554 63.100 -0.054 0.000 0.791 70 P CB 0.509 32.186 31.700 -0.039 0.000 0.978 71 L N 1.229 122.408 121.223 -0.073 0.000 2.491 71 L HA 0.370 4.710 4.340 0.000 0.000 0.267 71 L C -1.064 175.707 176.870 -0.165 0.000 0.971 71 L CA 0.027 54.806 54.840 -0.101 0.000 0.857 71 L CB 1.265 43.248 42.059 -0.127 0.000 1.226 71 L HN 0.239 nan 8.230 nan 0.000 0.408 72 S N 6.243 121.854 115.700 -0.149 0.000 2.596 72 S HA 0.713 5.183 4.470 0.000 0.000 0.318 72 S C -0.471 173.967 174.600 -0.271 0.000 1.097 72 S CA -0.450 57.615 58.200 -0.225 0.000 1.080 72 S CB 1.126 64.263 63.200 -0.104 0.000 0.991 72 S HN 0.435 nan 8.310 nan 0.000 0.471 73 I N 3.139 123.440 120.570 -0.449 0.000 2.410 73 I HA 0.291 4.461 4.170 0.000 0.000 0.286 73 I C -0.899 174.824 176.117 -0.657 0.000 1.009 73 I CA -0.588 60.397 61.300 -0.525 0.000 1.111 73 I CB 1.337 38.970 38.000 -0.612 0.000 1.262 73 I HN 0.651 nan 8.210 nan 0.000 0.443 74 H N 5.864 124.709 119.070 -0.376 0.000 2.724 74 H HA 0.319 4.875 4.556 0.000 0.000 0.278 74 H C -1.195 174.002 175.328 -0.219 0.000 1.159 74 H CA -0.263 55.656 56.048 -0.215 0.000 1.254 74 H CB 0.236 29.934 29.762 -0.105 0.000 1.412 74 H HN 0.352 nan 8.280 nan 0.000 0.488 75 Y N 1.846 122.229 120.300 0.140 0.000 2.650 75 Y HA 0.187 4.737 4.550 -0.000 0.000 0.343 75 Y C 1.795 177.685 175.900 -0.017 0.000 1.078 75 Y CA -0.372 57.775 58.100 0.078 0.000 1.356 75 Y CB 0.514 39.028 38.460 0.091 0.000 1.204 75 Y HN 0.855 nan 8.280 nan 0.000 0.508 76 G N 2.087 110.957 108.800 0.117 0.000 3.135 76 G HA2 -0.479 3.481 3.960 0.000 0.000 0.315 76 G HA3 -0.479 3.481 3.960 0.000 0.000 0.315 76 G C 1.610 176.497 174.900 -0.022 0.000 1.187 76 G CA 2.316 47.444 45.100 0.046 0.000 1.089 76 G HN 0.584 nan 8.290 nan 0.000 0.972 77 T N 0.356 114.821 114.554 -0.148 0.000 2.522 77 T HA 0.004 4.354 4.350 0.000 0.000 0.253 77 T C 1.240 175.753 174.700 -0.312 0.000 1.218 77 T CA 1.997 63.866 62.100 -0.386 0.000 1.155 77 T CB -0.800 67.476 68.868 -0.986 0.000 0.855 77 T HN 1.385 nan 8.240 nan 0.000 0.435 78 G N -0.616 107.989 108.800 -0.325 0.000 2.660 78 G HA2 0.569 4.529 3.960 0.000 0.000 0.294 78 G HA3 0.569 4.529 3.960 0.000 0.000 0.294 78 G C -1.295 173.763 174.900 0.264 0.000 1.369 78 G CA -0.669 44.434 45.100 0.005 0.000 0.912 78 G HN 0.315 nan 8.290 nan 0.000 0.479 79 S N 0.591 116.461 115.700 0.283 0.000 2.621 79 S HA 0.794 5.264 4.470 0.000 0.000 0.302 79 S C -0.346 174.314 174.600 0.100 0.000 1.093 79 S CA -0.681 57.577 58.200 0.097 0.000 1.017 79 S CB 1.748 64.911 63.200 -0.061 0.000 1.077 79 S HN 0.717 nan 8.310 nan 0.000 0.517 80 M N 2.590 122.077 119.600 -0.189 0.000 2.324 80 M HA 0.426 4.906 4.480 0.000 0.000 0.288 80 M C -2.007 174.026 176.300 -0.446 0.000 1.097 80 M CA -0.260 54.802 55.300 -0.397 0.000 0.928 80 M CB 1.816 33.948 32.600 -0.780 0.000 1.648 80 M HN 0.795 nan 8.290 nan 0.000 0.460 81 Q N 2.020 121.610 119.800 -0.350 0.000 2.342 81 Q HA 0.842 5.182 4.340 0.000 0.000 0.267 81 Q C -0.668 175.178 176.000 -0.256 0.000 1.038 81 Q CA -0.492 55.151 55.803 -0.266 0.000 0.832 81 Q CB 2.569 31.209 28.738 -0.163 0.000 1.323 81 Q HN 1.053 nan 8.270 nan 0.000 0.448 82 G N 1.731 110.401 108.800 -0.216 0.000 2.634 82 G HA2 0.537 4.497 3.960 0.000 0.000 0.309 82 G HA3 0.537 4.497 3.960 0.000 0.000 0.309 82 G C -1.698 173.135 174.900 -0.111 0.000 1.299 82 G CA -0.455 44.548 45.100 -0.161 0.000 0.798 82 G HN 0.434 nan 8.290 nan 0.000 0.490 83 I N 0.498 121.025 120.570 -0.071 0.000 2.608 83 I HA 0.443 4.613 4.170 0.000 0.000 0.295 83 I C -0.271 175.825 176.117 -0.036 0.000 1.049 83 I CA -0.573 60.693 61.300 -0.057 0.000 1.063 83 I CB 1.661 39.633 38.000 -0.047 0.000 1.248 83 I HN 0.335 nan 8.210 nan 0.000 0.424 84 L N 3.920 125.102 121.223 -0.068 0.000 2.395 84 L HA 0.693 5.033 4.340 0.000 0.000 0.269 84 L C 0.700 177.503 176.870 -0.111 0.000 1.133 84 L CA 0.134 54.918 54.840 -0.094 0.000 0.812 84 L CB 1.314 43.295 42.059 -0.129 0.000 1.125 84 L HN 0.828 nan 8.230 nan 0.000 0.452 85 G N 0.732 109.461 108.800 -0.119 0.000 2.721 85 G HA2 0.571 4.531 3.960 0.000 0.000 0.296 85 G HA3 0.571 4.531 3.960 0.000 0.000 0.296 85 G C -2.227 172.545 174.900 -0.213 0.000 1.383 85 G CA -0.336 44.669 45.100 -0.159 0.000 0.788 85 G HN 0.207 nan 8.290 nan 0.000 0.500 86 Y N -0.124 120.120 120.300 -0.093 0.000 2.446 86 Y HA 0.737 5.287 4.550 0.000 0.000 0.345 86 Y C -0.169 175.773 175.900 0.070 0.000 0.984 86 Y CA -0.799 57.288 58.100 -0.022 0.000 1.058 86 Y CB 2.835 41.252 38.460 -0.071 0.000 1.220 86 Y HN 0.559 nan 8.280 nan 0.000 0.455 87 D N -0.574 120.008 120.400 0.303 0.000 2.755 87 D HA 0.179 4.819 4.640 0.000 0.000 0.277 87 D C -1.384 175.034 176.300 0.197 0.000 1.261 87 D CA -0.468 53.688 54.000 0.260 0.000 0.759 87 D CB 2.081 43.053 40.800 0.286 0.000 1.279 87 D HN 0.409 nan 8.370 nan 0.000 0.420 88 T N 0.639 115.301 114.554 0.180 0.000 2.856 88 T HA 0.533 4.883 4.350 0.000 0.000 0.292 88 T C -0.035 174.763 174.700 0.163 0.000 0.980 88 T CA -0.344 61.846 62.100 0.150 0.000 1.091 88 T CB 1.044 69.992 68.868 0.134 0.000 0.936 88 T HN 0.122 nan 8.240 nan 0.000 0.503 89 V N 3.127 123.128 119.914 0.145 0.000 2.680 89 V HA 0.563 4.683 4.120 0.000 0.000 0.309 89 V C 0.050 176.223 176.094 0.133 0.000 1.052 89 V CA -0.789 61.601 62.300 0.149 0.000 0.908 89 V CB 2.339 34.225 31.823 0.105 0.000 1.001 89 V HN 0.961 nan 8.190 nan 0.000 0.431 90 T N 3.413 118.077 114.554 0.184 0.000 2.809 90 T HA 0.535 4.885 4.350 0.000 0.000 0.284 90 T C -0.621 174.204 174.700 0.210 0.000 0.992 90 T CA -0.368 61.848 62.100 0.193 0.000 0.957 90 T CB 1.392 70.398 68.868 0.229 0.000 0.942 90 T HN 0.376 nan 8.240 nan 0.000 0.439 91 V N 3.093 123.090 119.914 0.137 0.000 2.304 91 V HA 0.581 4.701 4.120 0.000 0.000 0.278 91 V C 0.914 177.074 176.094 0.111 0.000 1.018 91 V CA -0.456 61.913 62.300 0.115 0.000 0.814 91 V CB 0.231 32.093 31.823 0.064 0.000 1.021 91 V HN 1.159 nan 8.190 nan 0.000 0.440 92 S N 4.701 120.486 115.700 0.142 0.000 4.059 92 S HA -0.325 4.145 4.470 0.000 0.000 0.624 92 S C 1.415 176.082 174.600 0.112 0.000 2.019 92 S CA 2.094 60.367 58.200 0.121 0.000 4.197 92 S CB -1.174 62.071 63.200 0.075 0.000 0.215 92 S HN 1.124 nan 8.310 nan 0.000 0.609 93 N N 1.363 120.113 118.700 0.082 0.000 2.353 93 N HA 0.208 4.948 4.740 0.000 0.000 0.185 93 N C 0.509 176.059 175.510 0.066 0.000 1.098 93 N CA 0.278 53.369 53.050 0.069 0.000 0.872 93 N CB -0.138 38.383 38.487 0.056 0.000 0.970 93 N HN 0.555 nan 8.380 nan 0.000 0.467 94 I N 2.409 123.022 120.570 0.071 0.000 2.322 94 I HA 0.134 4.304 4.170 0.000 0.000 0.292 94 I C -0.437 175.719 176.117 0.065 0.000 1.060 94 I CA -0.590 60.748 61.300 0.063 0.000 1.309 94 I CB 1.370 39.408 38.000 0.062 0.000 1.415 94 I HN -0.118 nan 8.210 nan 0.000 0.492 95 V N 5.628 125.576 119.914 0.057 0.000 2.350 95 V HA 0.148 4.268 4.120 0.000 0.000 0.276 95 V C -0.136 175.987 176.094 0.048 0.000 1.028 95 V CA -0.355 61.982 62.300 0.061 0.000 0.860 95 V CB 1.515 33.374 31.823 0.059 0.000 0.990 95 V HN 0.634 nan 8.190 nan 0.000 0.453 96 D N 5.108 125.539 120.400 0.051 0.000 2.479 96 D HA 0.384 5.024 4.640 0.000 0.000 0.247 96 D C -0.246 176.090 176.300 0.060 0.000 1.119 96 D CA -0.221 53.803 54.000 0.040 0.000 0.922 96 D CB 0.589 41.405 40.800 0.027 0.000 1.014 96 D HN 0.406 nan 8.370 nan 0.000 0.510 97 I N 1.836 122.434 120.570 0.046 0.000 2.662 97 I HA 0.105 4.275 4.170 0.000 0.000 0.291 97 I C 0.943 177.082 176.117 0.036 0.000 1.046 97 I CA -0.065 61.262 61.300 0.045 0.000 1.361 97 I CB 0.813 38.827 38.000 0.024 0.000 1.429 97 I HN 0.434 nan 8.210 nan 0.000 0.558 98 Q N 3.101 122.918 119.800 0.029 0.000 2.417 98 Q HA -0.275 4.065 4.340 0.000 0.000 0.350 98 Q C -0.671 175.415 176.000 0.143 0.000 1.364 98 Q CA 0.348 56.141 55.803 -0.016 0.000 1.024 98 Q CB -0.486 28.107 28.738 -0.242 0.000 1.235 98 Q HN 0.464 nan 8.270 nan 0.000 0.388 99 Q N 0.874 120.805 119.800 0.218 0.000 2.296 99 Q HA 0.267 4.607 4.340 0.000 0.000 0.257 99 Q C -0.553 175.639 176.000 0.321 0.000 0.942 99 Q CA 0.161 56.111 55.803 0.245 0.000 0.939 99 Q CB 1.125 29.980 28.738 0.195 0.000 1.198 99 Q HN 0.345 nan 8.270 nan 0.000 0.429 100 T N 0.885 115.607 114.554 0.281 0.000 2.940 100 T HA 0.392 4.742 4.350 0.000 0.000 0.309 100 T C -0.033 174.742 174.700 0.125 0.000 1.056 100 T CA -0.540 61.614 62.100 0.090 0.000 1.137 100 T CB 0.937 69.814 68.868 0.016 0.000 0.976 100 T HN 0.593 nan 8.240 nan 0.000 0.547 101 V N 1.651 121.559 119.914 -0.010 0.000 2.891 101 V HA 0.736 4.856 4.120 0.000 0.000 0.304 101 V C 0.104 176.087 176.094 -0.185 0.000 1.171 101 V CA -0.337 61.842 62.300 -0.203 0.000 0.943 101 V CB 1.915 33.497 31.823 -0.401 0.000 1.037 101 V HN 1.358 nan 8.190 nan 0.000 0.427 102 G N 5.519 114.212 108.800 -0.178 0.000 2.432 102 G HA2 0.576 4.536 3.960 0.000 0.000 0.257 102 G HA3 0.576 4.536 3.960 0.000 0.000 0.257 102 G C -0.902 173.953 174.900 -0.075 0.000 1.238 102 G CA -0.479 44.581 45.100 -0.068 0.000 0.838 102 G HN 0.827 nan 8.290 nan 0.000 0.547 103 L N 2.592 123.796 121.223 -0.032 0.000 2.372 103 L HA 0.266 4.606 4.340 0.000 0.000 0.273 103 L C 0.821 177.689 176.870 -0.002 0.000 0.989 103 L CA -0.781 54.066 54.840 0.012 0.000 0.841 103 L CB 1.761 43.890 42.059 0.116 0.000 1.225 103 L HN 0.753 nan 8.230 nan 0.000 0.414 104 S N 0.721 116.407 115.700 -0.024 0.000 2.566 104 S HA 0.114 4.584 4.470 0.000 0.000 0.280 104 S C 0.928 175.515 174.600 -0.021 0.000 1.343 104 S CA 0.254 58.388 58.200 -0.110 0.000 1.036 104 S CB 1.287 64.371 63.200 -0.193 0.000 0.866 104 S HN 0.774 nan 8.310 nan 0.000 0.526 105 T N -1.214 113.303 114.554 -0.061 0.000 3.019 105 T HA 0.309 4.659 4.350 0.000 0.000 0.247 105 T C 0.048 174.730 174.700 -0.030 0.000 0.992 105 T CA -0.105 61.990 62.100 -0.009 0.000 1.036 105 T CB -0.086 68.768 68.868 -0.023 0.000 1.063 105 T HN 0.568 nan 8.240 nan 0.000 0.476 106 Q N 0.430 120.184 119.800 -0.076 0.000 2.305 106 Q HA 0.569 4.909 4.340 0.000 0.000 0.271 106 Q C -1.543 174.404 176.000 -0.088 0.000 1.046 106 Q CA -0.187 55.583 55.803 -0.054 0.000 0.798 106 Q CB 2.608 31.323 28.738 -0.038 0.000 1.286 106 Q HN 0.382 nan 8.270 nan 0.000 0.435 107 E N 3.063 123.244 120.200 -0.032 0.000 3.374 107 E HA 0.273 4.623 4.350 0.000 0.000 0.223 107 E C -2.456 174.223 176.600 0.132 0.000 1.210 107 E CA -1.668 54.746 56.400 0.025 0.000 0.987 107 E CB 1.080 30.764 29.700 -0.026 0.000 1.322 107 E HN 0.339 nan 8.360 nan 0.000 0.404 108 P HA 0.341 nan 4.420 nan 0.000 0.278 108 P C 0.308 177.712 177.300 0.173 0.000 1.238 108 P CA 0.187 63.359 63.100 0.121 0.000 0.794 108 P CB 1.330 33.087 31.700 0.096 0.000 0.955 109 G N 2.206 111.095 108.800 0.150 0.000 2.612 109 G HA2 -0.144 3.816 3.960 0.000 0.000 0.686 109 G HA3 -0.144 3.816 3.960 0.000 0.000 0.686 109 G C -0.141 174.870 174.900 0.185 0.000 1.274 109 G CA -0.464 44.738 45.100 0.170 0.000 0.849 109 G HN 0.371 nan 8.290 nan 0.000 0.595 110 D N -0.645 119.876 120.400 0.202 0.000 2.348 110 D HA 0.110 4.750 4.640 0.000 0.000 0.211 110 D C 1.969 178.397 176.300 0.214 0.000 0.998 110 D CA 0.723 54.864 54.000 0.235 0.000 0.873 110 D CB -0.052 40.950 40.800 0.336 0.000 0.925 110 D HN 0.318 nan 8.370 nan 0.000 0.524 111 F N 0.747 120.745 119.950 0.081 0.000 2.065 111 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 111 F C 1.716 177.448 175.800 -0.113 0.000 1.112 111 F CA 1.526 59.491 58.000 -0.058 0.000 1.212 111 F CB -0.356 38.481 39.000 -0.272 0.000 0.975 111 F HN -0.145 nan 8.300 nan 0.000 0.476 112 F N 0.282 120.196 119.950 -0.060 0.000 2.293 112 F HA -0.054 4.473 4.527 0.000 0.000 0.297 112 F C 2.499 178.153 175.800 -0.244 0.000 1.089 112 F CA 1.464 59.328 58.000 -0.226 0.000 1.377 112 F CB -1.404 37.642 39.000 0.076 0.000 1.051 112 F HN -0.125 nan 8.300 nan 0.000 0.511 113 T N -1.004 113.530 114.554 -0.034 0.000 2.699 113 T HA -0.273 4.077 4.350 0.000 0.000 0.268 113 T C 1.378 175.834 174.700 -0.407 0.000 1.036 113 T CA 1.843 63.789 62.100 -0.257 0.000 1.147 113 T CB -0.541 67.982 68.868 -0.576 0.000 0.862 113 T HN 0.243 nan 8.240 nan 0.000 0.446 114 Y N 0.722 120.941 120.300 -0.135 0.000 2.449 114 Y HA 0.604 5.154 4.550 0.000 0.000 0.254 114 Y C 1.364 177.119 175.900 -0.241 0.000 1.140 114 Y CA -1.058 56.945 58.100 -0.161 0.000 1.272 114 Y CB -0.232 38.162 38.460 -0.111 0.000 1.114 114 Y HN 0.153 nan 8.280 nan 0.000 0.525 115 A N 0.360 122.995 122.820 -0.310 0.000 2.425 115 A HA 0.095 4.415 4.320 0.000 0.000 0.242 115 A C 1.103 178.432 177.584 -0.425 0.000 1.077 115 A CA -0.079 51.635 52.037 -0.539 0.000 0.781 115 A CB 0.340 18.622 19.000 -1.197 0.000 1.020 115 A HN 0.361 nan 8.150 nan 0.000 0.494 116 E N -0.252 119.687 120.200 -0.436 0.000 2.447 116 E HA 0.181 4.531 4.350 0.000 0.000 0.195 116 E C -0.088 176.159 176.600 -0.589 0.000 1.028 116 E CA 0.147 56.250 56.400 -0.495 0.000 0.876 116 E CB -0.069 29.260 29.700 -0.619 0.000 0.885 116 E HN 0.644 nan 8.360 nan 0.000 0.500 117 F N -1.523 118.189 119.950 -0.396 0.000 2.380 117 F HA 0.463 4.990 4.527 0.000 0.000 0.321 117 F C 0.972 176.614 175.800 -0.263 0.000 1.103 117 F CA -0.970 56.812 58.000 -0.363 0.000 1.067 117 F CB 0.614 39.475 39.000 -0.232 0.000 1.265 117 F HN -0.300 nan 8.300 nan 0.000 0.517 118 D N 0.280 120.689 120.400 0.014 0.000 2.269 118 D HA 0.227 4.867 4.640 0.000 0.000 0.220 118 D C 0.837 177.045 176.300 -0.154 0.000 0.962 118 D CA 1.114 55.062 54.000 -0.087 0.000 0.884 118 D CB 0.268 41.178 40.800 0.182 0.000 1.023 118 D HN 0.740 nan 8.370 nan 0.000 0.484 119 G N -0.385 108.290 108.800 -0.208 0.000 2.921 119 G HA2 0.652 4.612 3.960 0.000 0.000 0.291 119 G HA3 0.652 4.612 3.960 0.000 0.000 0.291 119 G C -1.317 173.092 174.900 -0.819 0.000 1.370 119 G CA -0.580 44.043 45.100 -0.794 0.000 0.847 119 G HN -0.022 nan 8.290 nan 0.000 0.532 120 I N 0.414 120.237 120.570 -1.245 0.000 2.465 120 I HA 0.414 4.584 4.170 0.000 0.000 0.291 120 I C -1.073 174.789 176.117 -0.426 0.000 1.014 120 I CA -0.596 60.229 61.300 -0.792 0.000 1.093 120 I CB 2.223 39.834 38.000 -0.648 0.000 1.267 120 I HN 0.203 nan 8.210 nan 0.000 0.431 121 L N 5.683 126.706 121.223 -0.334 0.000 2.324 121 L HA 0.558 4.898 4.340 0.000 0.000 0.274 121 L C 0.533 177.333 176.870 -0.116 0.000 1.012 121 L CA -0.401 54.324 54.840 -0.191 0.000 0.859 121 L CB 1.139 42.929 42.059 -0.447 0.000 1.224 121 L HN 0.741 nan 8.230 nan 0.000 0.429 122 G N 5.315 114.116 108.800 0.002 0.000 2.254 122 G HA2 0.136 4.096 3.960 0.000 0.000 0.253 122 G HA3 0.136 4.096 3.960 0.000 0.000 0.253 122 G C 0.368 175.284 174.900 0.027 0.000 1.246 122 G CA -0.220 44.922 45.100 0.069 0.000 0.946 122 G HN 0.778 nan 8.290 nan 0.000 0.474 123 M N 2.269 121.895 119.600 0.043 0.000 2.502 123 M HA 0.301 4.781 4.480 0.000 0.000 0.351 123 M C 1.021 177.468 176.300 0.245 0.000 1.118 123 M CA -0.427 54.880 55.300 0.013 0.000 0.952 123 M CB 0.679 33.109 32.600 -0.283 0.000 1.424 123 M HN 0.533 nan 8.290 nan 0.000 0.529 124 A N 0.209 123.172 122.820 0.238 0.000 2.336 124 A HA 0.571 4.891 4.320 0.000 0.000 0.278 124 A C -0.680 176.894 177.584 -0.016 0.000 1.371 124 A CA -0.239 51.918 52.037 0.201 0.000 0.842 124 A CB 0.125 19.230 19.000 0.175 0.000 1.363 124 A HN 0.307 nan 8.150 nan 0.000 0.517 125 Y N -0.134 120.086 120.300 -0.133 0.000 2.357 125 Y HA 0.227 4.777 4.550 -0.000 0.000 0.340 125 Y C -1.151 174.716 175.900 -0.055 0.000 1.260 125 Y CA -1.028 56.997 58.100 -0.124 0.000 1.425 125 Y CB 0.204 38.536 38.460 -0.214 0.000 1.326 125 Y HN 0.433 nan 8.280 nan 0.000 0.580 126 P HA -0.188 nan 4.420 nan 0.000 0.223 126 P C 1.140 178.463 177.300 0.038 0.000 1.144 126 P CA 1.924 65.062 63.100 0.064 0.000 0.783 126 P CB -0.112 31.622 31.700 0.057 0.000 0.771 127 S N -1.267 114.458 115.700 0.042 0.000 2.440 127 S HA -0.119 4.351 4.470 0.000 0.000 0.238 127 S C 1.706 176.276 174.600 -0.050 0.000 1.010 127 S CA 0.897 59.085 58.200 -0.021 0.000 0.972 127 S CB -1.097 62.068 63.200 -0.059 0.000 0.774 127 S HN 0.042 nan 8.310 nan 0.000 0.501 128 L N 0.944 122.138 121.223 -0.048 0.000 2.463 128 L HA 0.500 4.840 4.340 0.000 0.000 0.219 128 L C 1.359 178.218 176.870 -0.019 0.000 1.088 128 L CA 0.205 54.999 54.840 -0.076 0.000 0.849 128 L CB -0.869 41.119 42.059 -0.118 0.000 1.012 128 L HN 0.368 nan 8.230 nan 0.000 0.468 129 A N -0.803 122.021 122.820 0.008 0.000 2.445 129 A HA 0.394 4.714 4.320 0.000 0.000 0.242 129 A C 0.776 178.367 177.584 0.011 0.000 1.075 129 A CA -0.047 52.010 52.037 0.034 0.000 0.777 129 A CB 0.022 19.050 19.000 0.047 0.000 1.013 129 A HN 0.216 nan 8.150 nan 0.000 0.493 130 S N 0.095 115.810 115.700 0.024 0.000 2.600 130 S HA 0.134 4.604 4.470 0.000 0.000 0.265 130 S C 0.449 175.039 174.600 -0.017 0.000 1.325 130 S CA -0.331 57.870 58.200 0.002 0.000 1.002 130 S CB 0.354 63.563 63.200 0.015 0.000 0.921 130 S HN 0.759 nan 8.310 nan 0.000 0.554 131 E N 0.062 120.226 120.200 -0.060 0.000 2.529 131 E HA -0.044 4.306 4.350 0.000 0.000 0.259 131 E C -0.590 175.977 176.600 -0.055 0.000 0.966 131 E CA 0.565 56.843 56.400 -0.205 0.000 0.937 131 E CB -0.056 29.492 29.700 -0.255 0.000 0.923 131 E HN 0.634 nan 8.360 nan 0.000 0.468 132 Y N -0.080 120.210 120.300 -0.016 0.000 4.936 132 Y HA -0.307 4.242 4.550 -0.000 0.000 0.260 132 Y C 0.412 176.296 175.900 -0.026 0.000 0.928 132 Y CA 0.897 58.982 58.100 -0.026 0.000 1.869 132 Y CB -1.797 36.632 38.460 -0.053 0.000 1.344 132 Y HN 0.330 nan 8.280 nan 0.000 0.521 133 S N 0.577 116.333 115.700 0.094 0.000 2.480 133 S HA 0.707 5.177 4.470 0.000 0.000 0.286 133 S C -0.180 174.468 174.600 0.079 0.000 1.180 133 S CA -0.543 57.707 58.200 0.082 0.000 1.075 133 S CB 0.418 63.669 63.200 0.085 0.000 0.996 133 S HN 0.233 nan 8.310 nan 0.000 0.487 134 I N 6.917 127.546 120.570 0.097 0.000 2.355 134 I HA 0.346 4.516 4.170 0.000 0.000 0.288 134 I C -2.104 174.074 176.117 0.101 0.000 0.999 134 I CA -2.616 58.738 61.300 0.090 0.000 1.163 134 I CB 1.881 39.938 38.000 0.096 0.000 1.316 134 I HN 0.472 nan 8.210 nan 0.000 0.454 135 P HA -0.014 nan 4.420 nan 0.000 0.267 135 P C 1.018 178.357 177.300 0.065 0.000 1.200 135 P CA -0.024 63.129 63.100 0.088 0.000 0.772 135 P CB 0.973 32.722 31.700 0.082 0.000 0.855 136 V N 2.370 122.302 119.914 0.031 0.000 2.295 136 V HA -0.244 3.876 4.120 0.000 0.000 0.246 136 V C 1.975 178.084 176.094 0.025 0.000 1.049 136 V CA 1.833 64.117 62.300 -0.025 0.000 1.024 136 V CB -1.240 30.464 31.823 -0.198 0.000 0.648 136 V HN 0.486 nan 8.190 nan 0.000 0.447 137 F N 1.228 121.114 119.950 -0.106 0.000 2.365 137 F HA -0.121 4.406 4.527 0.000 0.000 0.300 137 F C 1.849 177.630 175.800 -0.032 0.000 1.090 137 F CA 1.606 59.554 58.000 -0.086 0.000 1.408 137 F CB -0.327 38.600 39.000 -0.121 0.000 1.060 137 F HN 0.274 nan 8.300 nan 0.000 0.534 138 D N -0.801 119.596 120.400 -0.005 0.000 2.194 138 D HA -0.116 4.524 4.640 0.000 0.000 0.204 138 D C 1.931 178.153 176.300 -0.131 0.000 0.964 138 D CA 1.105 55.057 54.000 -0.080 0.000 0.846 138 D CB -0.205 40.595 40.800 0.001 0.000 0.962 138 D HN 0.341 nan 8.370 nan 0.000 0.490 139 N N -0.478 118.171 118.700 -0.084 0.000 2.142 139 N HA -0.070 4.670 4.740 0.000 0.000 0.186 139 N C 1.716 177.141 175.510 -0.142 0.000 1.023 139 N CA 0.568 53.571 53.050 -0.078 0.000 0.852 139 N CB 0.057 38.534 38.487 -0.017 0.000 0.998 139 N HN 0.089 nan 8.380 nan 0.000 0.424 140 M N 0.178 119.672 119.600 -0.177 0.000 2.108 140 M HA -0.205 4.275 4.480 0.000 0.000 0.261 140 M C 2.183 178.294 176.300 -0.315 0.000 1.066 140 M CA 1.558 56.730 55.300 -0.212 0.000 1.107 140 M CB -0.195 32.273 32.600 -0.220 0.000 1.356 140 M HN 0.261 nan 8.290 nan 0.000 0.406 141 M N -0.249 119.073 119.600 -0.464 0.000 2.099 141 M HA -0.210 4.270 4.480 0.000 0.000 0.262 141 M C 1.555 177.619 176.300 -0.394 0.000 1.067 141 M CA 1.762 56.794 55.300 -0.445 0.000 1.124 141 M CB -0.551 31.774 32.600 -0.458 0.000 1.353 141 M HN 0.364 nan 8.290 nan 0.000 0.410 142 N N -0.414 118.090 118.700 -0.327 0.000 2.443 142 N HA -0.116 4.624 4.740 0.000 0.000 0.184 142 N C 0.791 176.025 175.510 -0.461 0.000 1.037 142 N CA 0.587 53.447 53.050 -0.316 0.000 0.896 142 N CB 0.099 38.487 38.487 -0.165 0.000 0.959 142 N HN 0.306 nan 8.380 nan 0.000 0.442 143 R N 0.070 120.318 120.500 -0.421 0.000 2.596 143 R HA 0.139 4.479 4.340 0.000 0.000 0.369 143 R C -0.706 175.495 176.300 -0.166 0.000 1.042 143 R CA -0.239 55.700 56.100 -0.270 0.000 1.120 143 R CB 0.329 30.573 30.300 -0.094 0.000 1.353 143 R HN 0.273 nan 8.270 nan 0.000 0.564 144 H N 0.361 119.404 119.070 -0.046 0.000 2.677 144 H HA -0.176 4.380 4.556 0.001 0.000 0.321 144 H C 0.676 175.990 175.328 -0.023 0.000 1.171 144 H CA 0.721 56.749 56.048 -0.033 0.000 1.139 144 H CB -1.730 28.023 29.762 -0.016 0.000 1.515 144 H HN 0.316 nan 8.280 nan 0.000 0.423 145 L N -0.260 120.959 121.223 -0.007 0.000 2.375 145 L HA 0.054 4.394 4.340 0.000 0.000 0.215 145 L C 1.255 178.142 176.870 0.029 0.000 1.108 145 L CA 0.600 55.446 54.840 0.010 0.000 0.830 145 L CB 0.473 42.520 42.059 -0.020 0.000 0.959 145 L HN 0.178 nan 8.230 nan 0.000 0.457 146 V N -4.128 115.796 119.914 0.016 0.000 2.769 146 V HA 0.627 4.747 4.120 0.000 0.000 0.312 146 V C 0.936 177.085 176.094 0.092 0.000 1.058 146 V CA -0.421 61.925 62.300 0.077 0.000 0.952 146 V CB 1.417 33.322 31.823 0.136 0.000 1.019 146 V HN 0.005 nan 8.190 nan 0.000 0.445 147 A N 1.977 124.864 122.820 0.110 0.000 2.066 147 A HA 0.168 4.488 4.320 0.000 0.000 0.218 147 A C 0.966 178.615 177.584 0.107 0.000 1.157 147 A CA 0.916 53.010 52.037 0.096 0.000 0.670 147 A CB -0.292 18.761 19.000 0.089 0.000 0.804 147 A HN 0.928 nan 8.150 nan 0.000 0.453 148 Q N -0.696 119.189 119.800 0.142 0.000 2.377 148 Q HA 0.260 4.600 4.340 0.000 0.000 0.279 148 Q C -1.784 174.358 176.000 0.235 0.000 1.049 148 Q CA -0.827 55.070 55.803 0.156 0.000 0.825 148 Q CB 1.724 30.557 28.738 0.157 0.000 1.401 148 Q HN 0.175 nan 8.270 nan 0.000 0.404 149 D N 2.683 123.214 120.400 0.218 0.000 2.934 149 D HA 0.205 4.845 4.640 0.000 0.000 0.237 149 D C -0.668 175.935 176.300 0.505 0.000 1.158 149 D CA 0.280 54.469 54.000 0.316 0.000 0.971 149 D CB -0.359 40.543 40.800 0.171 0.000 1.123 149 D HN 0.209 nan 8.370 nan 0.000 0.467 150 L N -1.446 120.111 121.223 0.556 0.000 2.466 150 L HA 0.748 5.088 4.340 0.000 0.000 0.258 150 L C -0.937 176.110 176.870 0.296 0.000 0.973 150 L CA -1.453 53.584 54.840 0.329 0.000 0.826 150 L CB 1.174 43.346 42.059 0.188 0.000 1.372 150 L HN -0.158 nan 8.230 nan 0.000 0.409 151 F N -1.063 118.810 119.950 -0.128 0.000 2.664 151 F HA 0.965 5.492 4.527 -0.000 0.000 0.329 151 F C -0.357 175.405 175.800 -0.063 0.000 1.090 151 F CA -1.164 56.738 58.000 -0.162 0.000 0.978 151 F CB 1.677 40.409 39.000 -0.447 0.000 1.378 151 F HN 0.513 nan 8.300 nan 0.000 0.495 152 S N 0.636 116.366 115.700 0.049 0.000 2.557 152 S HA 0.698 5.168 4.470 0.000 0.000 0.291 152 S C -1.366 173.187 174.600 -0.078 0.000 1.116 152 S CA -0.701 57.425 58.200 -0.124 0.000 0.992 152 S CB 1.914 65.119 63.200 0.007 0.000 1.028 152 S HN 0.572 nan 8.310 nan 0.000 0.484 153 V N 4.003 123.798 119.914 -0.199 0.000 2.357 153 V HA 0.366 4.486 4.120 0.000 0.000 0.284 153 V C -1.167 174.837 176.094 -0.149 0.000 1.018 153 V CA -0.659 61.614 62.300 -0.045 0.000 0.841 153 V CB 0.838 32.677 31.823 0.026 0.000 0.991 153 V HN 0.866 nan 8.190 nan 0.000 0.437 154 Y N 6.264 126.535 120.300 -0.050 0.000 2.342 154 Y HA 0.687 5.237 4.550 0.000 0.000 0.338 154 Y C -0.219 175.713 175.900 0.054 0.000 0.965 154 Y CA -0.813 57.308 58.100 0.036 0.000 1.159 154 Y CB 1.342 39.871 38.460 0.114 0.000 1.157 154 Y HN 0.593 nan 8.280 nan 0.000 0.486 155 M N 5.440 124.676 119.600 -0.606 0.000 2.294 155 M HA 0.213 4.693 4.480 0.000 0.000 0.335 155 M C -1.144 174.661 176.300 -0.825 0.000 1.079 155 M CA -0.757 54.234 55.300 -0.515 0.000 0.982 155 M CB 1.251 33.682 32.600 -0.282 0.000 1.651 155 M HN 0.600 nan 8.290 nan 0.000 0.437 156 D N 2.249 122.272 120.400 -0.629 0.000 2.225 156 D HA 0.185 4.825 4.640 0.000 0.000 0.248 156 D C 1.011 177.176 176.300 -0.225 0.000 1.096 156 D CA -0.173 53.571 54.000 -0.428 0.000 0.863 156 D CB 1.143 41.834 40.800 -0.182 0.000 1.156 156 D HN 0.613 nan 8.370 nan 0.000 0.450 157 R N 2.693 123.086 120.500 -0.179 0.000 2.148 157 R HA -0.016 4.324 4.340 0.000 0.000 0.223 157 R C 0.753 177.001 176.300 -0.088 0.000 1.088 157 R CA 0.607 56.630 56.100 -0.128 0.000 0.985 157 R CB -0.237 29.992 30.300 -0.118 0.000 0.880 157 R HN 0.177 nan 8.270 nan 0.000 0.451 158 N N 0.877 119.538 118.700 -0.066 0.000 2.521 158 N HA 0.062 4.802 4.740 0.000 0.000 0.188 158 N C 0.507 175.994 175.510 -0.037 0.000 1.146 158 N CA 0.953 53.980 53.050 -0.039 0.000 0.893 158 N CB 0.222 38.700 38.487 -0.015 0.000 0.975 158 N HN 0.488 nan 8.380 nan 0.000 0.451 162 E N 0.771 120.979 120.200 0.013 0.000 3.385 162 E HA 0.308 4.658 4.350 0.000 0.000 0.206 162 E C -1.233 175.395 176.600 0.047 0.000 0.997 162 E CA -0.027 56.396 56.400 0.038 0.000 1.278 162 E CB 0.842 30.579 29.700 0.062 0.000 1.165 162 E HN 0.144 nan 8.360 nan 0.000 0.452 163 S N 0.891 116.577 115.700 -0.024 0.000 2.549 163 S HA 0.278 4.748 4.470 0.000 0.000 0.286 163 S C -0.127 174.464 174.600 -0.015 0.000 1.314 163 S CA 0.088 58.257 58.200 -0.051 0.000 1.062 163 S CB 0.439 63.590 63.200 -0.082 0.000 0.865 163 S HN 0.423 nan 8.310 nan 0.000 0.498 164 M N 3.151 122.800 119.600 0.081 0.000 2.457 164 M HA 0.530 5.010 4.480 0.000 0.000 0.300 164 M C -1.561 174.784 176.300 0.076 0.000 1.141 164 M CA -0.627 54.712 55.300 0.066 0.000 0.901 164 M CB 1.803 34.501 32.600 0.163 0.000 1.687 164 M HN 0.557 nan 8.290 nan 0.000 0.449 165 L N 3.462 124.634 121.223 -0.084 0.000 2.287 165 L HA 0.695 5.035 4.340 0.000 0.000 0.287 165 L C -1.147 175.684 176.870 -0.065 0.000 1.022 165 L CA 0.427 55.198 54.840 -0.115 0.000 0.814 165 L CB 1.486 43.253 42.059 -0.487 0.000 1.217 165 L HN 0.723 nan 8.230 nan 0.000 0.420 166 T N 6.482 121.063 114.554 0.044 0.000 2.786 166 T HA 0.507 4.857 4.350 0.000 0.000 0.283 166 T C -0.226 174.538 174.700 0.107 0.000 0.992 166 T CA -0.294 61.859 62.100 0.088 0.000 0.954 166 T CB 0.734 69.704 68.868 0.171 0.000 0.934 166 T HN 0.419 nan 8.240 nan 0.000 0.440 167 L N 2.719 123.995 121.223 0.089 0.000 2.265 167 L HA 0.544 4.884 4.340 0.000 0.000 0.288 167 L C 1.297 178.298 176.870 0.217 0.000 1.058 167 L CA -0.291 54.644 54.840 0.158 0.000 0.809 167 L CB 0.843 42.983 42.059 0.136 0.000 1.179 167 L HN 1.002 nan 8.230 nan 0.000 0.429 168 G N 2.731 111.709 108.800 0.295 0.000 2.176 168 G HA2 -0.052 3.908 3.960 0.000 0.000 0.252 168 G HA3 -0.052 3.908 3.960 0.000 0.000 0.252 168 G C -0.012 175.002 174.900 0.190 0.000 1.024 168 G CA 0.176 45.433 45.100 0.262 0.000 0.755 168 G HN 1.069 nan 8.290 nan 0.000 0.507 169 A N -1.101 121.832 122.820 0.187 0.000 2.594 169 A HA 0.770 5.090 4.320 0.000 0.000 0.296 169 A C -0.653 177.052 177.584 0.202 0.000 1.061 169 A CA -0.560 51.577 52.037 0.168 0.000 0.689 169 A CB 1.157 20.239 19.000 0.137 0.000 1.280 169 A HN 0.815 nan 8.150 nan 0.000 0.406 170 I N 1.368 122.070 120.570 0.220 0.000 2.412 170 I HA 0.384 4.554 4.170 0.000 0.000 0.296 170 I C -0.830 175.424 176.117 0.228 0.000 0.987 170 I CA -0.391 61.089 61.300 0.301 0.000 1.180 170 I CB 1.864 40.046 38.000 0.304 0.000 1.340 170 I HN 0.582 nan 8.210 nan 0.000 0.455 171 D N 8.135 128.685 120.400 0.252 0.000 2.453 171 D HA 0.305 4.945 4.640 0.000 0.000 0.238 171 D C -1.844 174.298 176.300 -0.263 0.000 1.088 171 D CA -2.169 51.822 54.000 -0.016 0.000 0.854 171 D CB 1.950 42.720 40.800 -0.051 0.000 1.076 171 D HN 0.142 nan 8.370 nan 0.000 0.533 172 P HA -0.037 nan 4.420 nan 0.000 0.228 172 P C 0.884 177.585 177.300 -0.997 0.000 1.151 172 P CA 0.518 63.066 63.100 -0.920 0.000 0.770 172 P CB 0.402 31.790 31.700 -0.521 0.000 0.786 173 S N -1.891 113.389 115.700 -0.701 0.000 2.603 173 S HA 0.017 4.487 4.470 0.000 0.000 0.220 173 S C 0.576 174.827 174.600 -0.581 0.000 0.967 173 S CA 0.333 58.154 58.200 -0.631 0.000 0.920 173 S CB -0.546 62.270 63.200 -0.640 0.000 0.773 173 S HN 0.154 nan 8.310 nan 0.000 0.529 174 Y N 0.507 120.458 120.300 -0.582 0.000 2.531 174 Y HA 0.339 4.889 4.550 0.000 0.000 0.249 174 Y C -0.052 175.607 175.900 -0.401 0.000 1.168 174 Y CA -1.730 56.013 58.100 -0.595 0.000 1.226 174 Y CB -0.232 37.817 38.460 -0.686 0.000 1.177 174 Y HN 0.344 nan 8.280 nan 0.000 0.527 175 Y N -3.117 116.988 120.300 -0.325 0.000 2.638 175 Y HA 0.755 5.305 4.550 -0.000 0.000 0.339 175 Y C -0.622 175.183 175.900 -0.158 0.000 1.084 175 Y CA -1.862 56.097 58.100 -0.234 0.000 1.068 175 Y CB 1.423 39.673 38.460 -0.349 0.000 1.294 175 Y HN -0.256 nan 8.280 nan 0.000 0.480 176 T N 1.035 115.688 114.554 0.165 0.000 2.876 176 T HA 0.666 5.016 4.350 0.000 0.000 0.289 176 T C 0.105 174.906 174.700 0.168 0.000 1.014 176 T CA 0.500 62.645 62.100 0.075 0.000 0.986 176 T CB 0.584 69.460 68.868 0.012 0.000 1.021 176 T HN 2.043 nan 8.240 nan 0.000 0.458 177 G N 3.051 111.916 108.800 0.108 0.000 2.527 177 G HA2 -0.107 3.853 3.960 0.000 0.000 0.227 177 G HA3 -0.107 3.853 3.960 0.000 0.000 0.227 177 G C -0.259 174.720 174.900 0.132 0.000 1.291 177 G CA -0.107 45.050 45.100 0.095 0.000 0.904 177 G HN 1.037 nan 8.290 nan 0.000 0.577 178 S N -0.663 115.026 115.700 -0.018 0.000 2.638 178 S HA 0.709 5.179 4.470 0.000 0.000 0.298 178 S C 0.376 174.616 174.600 -0.600 0.000 1.111 178 S CA -0.577 57.519 58.200 -0.173 0.000 1.027 178 S CB 1.414 64.519 63.200 -0.158 0.000 1.064 178 S HN 0.649 nan 8.310 nan 0.000 0.525 179 L N 3.317 124.139 121.223 -0.668 0.000 2.331 179 L HA 0.295 4.635 4.340 0.000 0.000 0.278 179 L C -0.235 176.062 176.870 -0.955 0.000 1.106 179 L CA -0.228 54.059 54.840 -0.922 0.000 0.824 179 L CB 0.289 41.768 42.059 -0.968 0.000 1.142 179 L HN 0.572 nan 8.230 nan 0.000 0.443 180 H N 2.615 121.399 119.070 -0.476 0.000 2.511 180 H HA 0.168 4.724 4.556 0.000 0.000 0.328 180 H C -1.142 173.947 175.328 -0.397 0.000 1.044 180 H CA -0.663 55.219 56.048 -0.277 0.000 1.212 180 H CB 0.611 30.341 29.762 -0.052 0.000 1.428 180 H HN 0.508 nan 8.280 nan 0.000 0.483 181 W N 2.777 124.085 121.300 0.013 0.000 2.338 181 W HA 0.398 5.058 4.660 0.000 0.000 0.307 181 W C -0.237 176.245 176.519 -0.062 0.000 1.167 181 W CA -0.633 56.678 57.345 -0.057 0.000 1.208 181 W CB 1.108 30.546 29.460 -0.037 0.000 1.228 181 W HN 0.207 nan 8.180 nan 0.000 0.499 182 V N 5.804 125.765 119.914 0.078 0.000 2.378 182 V HA 0.332 4.452 4.120 0.000 0.000 0.288 182 V C -1.952 174.156 176.094 0.024 0.000 1.016 182 V CA -2.478 59.797 62.300 -0.042 0.000 0.840 182 V CB 1.233 32.846 31.823 -0.350 0.000 0.994 182 V HN 0.297 nan 8.190 nan 0.000 0.431 183 P HA 0.175 nan 4.420 nan 0.000 0.271 183 P C -0.364 177.031 177.300 0.159 0.000 1.218 183 P CA -0.084 63.085 63.100 0.116 0.000 0.780 183 P CB 0.816 32.571 31.700 0.093 0.000 0.901 184 V N 3.059 123.085 119.914 0.187 0.000 2.488 184 V HA 0.059 4.179 4.120 0.000 0.000 0.277 184 V C 1.846 178.005 176.094 0.108 0.000 1.046 184 V CA 0.517 62.943 62.300 0.211 0.000 0.986 184 V CB 0.397 32.350 31.823 0.217 0.000 0.989 184 V HN 0.760 nan 8.190 nan 0.000 0.475 185 T N 2.428 117.049 114.554 0.112 0.000 2.894 185 T HA 0.087 4.437 4.350 0.000 0.000 0.258 185 T C 0.428 175.127 174.700 -0.002 0.000 1.043 185 T CA 0.347 62.480 62.100 0.056 0.000 1.141 185 T CB 0.186 69.095 68.868 0.068 0.000 0.873 185 T HN 0.332 nan 8.240 nan 0.000 0.449 186 V N 2.067 121.970 119.914 -0.017 0.000 2.482 186 V HA 0.371 4.491 4.120 0.000 0.000 0.295 186 V C -0.977 174.994 176.094 -0.206 0.000 1.026 186 V CA -0.980 61.271 62.300 -0.082 0.000 0.856 186 V CB 1.678 33.488 31.823 -0.023 0.000 1.001 186 V HN 0.347 nan 8.190 nan 0.000 0.424 187 Q N 3.709 123.263 119.800 -0.409 0.000 2.566 187 Q HA 0.409 4.749 4.340 0.000 0.000 0.221 187 Q C 0.208 175.759 176.000 -0.747 0.000 1.195 187 Q CA 0.042 55.246 55.803 -0.998 0.000 0.967 187 Q CB 1.163 29.182 28.738 -1.198 0.000 1.337 187 Q HN 0.804 nan 8.270 nan 0.000 0.553 188 Q N 0.950 120.484 119.800 -0.443 0.000 1.893 188 Q HA 0.118 4.458 4.340 0.000 0.000 0.151 188 Q C -0.594 175.303 176.000 -0.171 0.000 0.546 188 Q CA -0.093 55.571 55.803 -0.232 0.000 0.832 188 Q CB 0.655 29.261 28.738 -0.220 0.000 1.005 188 Q HN 0.515 nan 8.270 nan 0.000 0.281 189 Y N -0.662 119.678 120.300 0.067 0.000 2.282 189 Y HA 0.194 4.744 4.550 0.000 0.000 0.335 189 Y C -0.537 175.478 175.900 0.192 0.000 1.335 189 Y CA -0.084 58.116 58.100 0.167 0.000 1.529 189 Y CB 0.310 38.865 38.460 0.158 0.000 1.429 189 Y HN 0.234 nan 8.280 nan 0.000 0.563 190 W N 2.091 123.713 121.300 0.537 0.000 2.365 190 W HA 0.362 5.022 4.660 -0.000 0.000 0.371 190 W C -0.182 176.572 176.519 0.391 0.000 1.006 190 W CA -0.235 57.417 57.345 0.512 0.000 1.528 190 W CB 0.052 29.865 29.460 0.588 0.000 1.497 190 W HN 0.261 nan 8.180 nan 0.000 0.367 191 Q N 3.757 123.823 119.800 0.444 0.000 2.306 191 Q HA 0.692 5.032 4.340 0.000 0.000 0.265 191 Q C -0.825 175.351 176.000 0.294 0.000 1.022 191 Q CA -0.652 55.271 55.803 0.199 0.000 0.853 191 Q CB 1.556 30.371 28.738 0.128 0.000 1.327 191 Q HN 0.368 nan 8.270 nan 0.000 0.449 192 F N -1.829 118.163 119.950 0.069 0.000 2.985 192 F HA 0.560 5.088 4.527 0.000 0.000 0.322 192 F C -1.253 174.551 175.800 0.007 0.000 1.187 192 F CA -1.110 56.911 58.000 0.036 0.000 0.910 192 F CB 1.201 40.215 39.000 0.023 0.000 1.411 192 F HN 0.245 nan 8.300 nan 0.000 0.492 193 T N 1.997 116.698 114.554 0.245 0.000 2.758 193 T HA 0.612 4.962 4.350 0.000 0.000 0.285 193 T C -0.632 174.148 174.700 0.133 0.000 0.981 193 T CA -0.505 61.658 62.100 0.106 0.000 0.965 193 T CB 1.223 70.150 68.868 0.098 0.000 0.927 193 T HN 0.558 nan 8.240 nan 0.000 0.448 194 V N 3.667 123.594 119.914 0.021 0.000 2.481 194 V HA 0.209 4.329 4.120 0.000 0.000 0.286 194 V C 0.758 176.846 176.094 -0.009 0.000 1.042 194 V CA -0.435 61.878 62.300 0.022 0.000 0.928 194 V CB 1.639 33.424 31.823 -0.064 0.000 0.986 194 V HN 0.844 nan 8.190 nan 0.000 0.462 195 D N 1.825 122.231 120.400 0.009 0.000 2.149 195 D HA 0.051 4.691 4.640 0.000 0.000 0.206 195 D C 0.777 177.045 176.300 -0.053 0.000 0.967 195 D CA 1.295 55.289 54.000 -0.010 0.000 0.848 195 D CB 0.483 41.288 40.800 0.008 0.000 0.998 195 D HN 0.710 nan 8.370 nan 0.000 0.474 196 S N -1.012 114.635 115.700 -0.088 0.000 2.565 196 S HA 0.452 4.922 4.470 0.000 0.000 0.274 196 S C -1.186 173.251 174.600 -0.272 0.000 1.144 196 S CA -0.999 57.110 58.200 -0.151 0.000 0.849 196 S CB 1.943 65.080 63.200 -0.104 0.000 1.103 196 S HN -0.167 nan 8.310 nan 0.000 0.455 197 V N 2.603 122.292 119.914 -0.376 0.000 2.357 197 V HA 0.728 4.848 4.120 0.000 0.000 0.284 197 V C 0.325 176.221 176.094 -0.330 0.000 1.018 197 V CA -0.064 61.900 62.300 -0.561 0.000 0.841 197 V CB 0.965 32.270 31.823 -0.863 0.000 0.991 197 V HN 1.145 nan 8.190 nan 0.000 0.437 198 T N 2.958 117.353 114.554 -0.264 0.000 2.885 198 T HA 0.780 5.130 4.350 0.000 0.000 0.285 198 T C -0.618 174.003 174.700 -0.131 0.000 1.019 198 T CA -0.681 61.325 62.100 -0.158 0.000 1.010 198 T CB 1.987 70.794 68.868 -0.103 0.000 1.022 198 T HN 0.336 nan 8.240 nan 0.000 0.466 199 I N 2.189 122.701 120.570 -0.097 0.000 2.420 199 I HA 0.316 4.486 4.170 0.000 0.000 0.282 199 I C 0.374 176.470 176.117 -0.036 0.000 1.019 199 I CA -0.593 60.671 61.300 -0.061 0.000 1.130 199 I CB 1.390 39.349 38.000 -0.068 0.000 1.262 199 I HN 0.969 nan 8.210 nan 0.000 0.454 200 S N 4.582 120.271 115.700 -0.017 0.000 3.749 200 S HA -0.189 4.281 4.470 0.000 0.000 0.348 200 S C 1.184 175.773 174.600 -0.018 0.000 1.045 200 S CA 0.960 59.154 58.200 -0.009 0.000 1.051 200 S CB -0.934 62.263 63.200 -0.005 0.000 0.898 200 S HN 1.312 nan 8.310 nan 0.000 0.472 201 G N -1.845 106.939 108.800 -0.026 0.000 2.179 201 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 201 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 201 G C 0.090 174.969 174.900 -0.035 0.000 0.977 201 G CA 0.136 45.219 45.100 -0.028 0.000 0.641 201 G HN 1.384 nan 8.290 nan 0.000 0.533 202 V N 1.747 121.637 119.914 -0.041 0.000 2.370 202 V HA 0.505 4.625 4.120 0.000 0.000 0.279 202 V C 0.918 176.973 176.094 -0.066 0.000 1.029 202 V CA -0.804 61.468 62.300 -0.046 0.000 0.870 202 V CB 1.759 33.558 31.823 -0.039 0.000 0.984 202 V HN 0.269 nan 8.190 nan 0.000 0.451 203 V N 6.595 126.470 119.914 -0.064 0.000 2.450 203 V HA 0.037 4.157 4.120 0.000 0.000 0.281 203 V C 1.076 177.121 176.094 -0.082 0.000 1.019 203 V CA 0.688 62.938 62.300 -0.082 0.000 1.062 203 V CB 1.059 32.842 31.823 -0.066 0.000 0.979 203 V HN 0.861 nan 8.190 nan 0.000 0.477 204 V N 1.835 121.684 119.914 -0.108 0.000 3.635 204 V HA 0.753 4.873 4.120 0.000 0.000 0.266 204 V C 0.608 176.663 176.094 -0.066 0.000 1.316 204 V CA 0.664 62.909 62.300 -0.092 0.000 1.060 204 V CB 0.130 31.881 31.823 -0.121 0.000 0.820 204 V HN 0.866 nan 8.190 nan 0.000 0.447 205 A N -1.509 121.263 122.820 -0.081 0.000 2.594 205 A HA 0.634 4.954 4.320 0.000 0.000 0.291 205 A C 0.446 178.006 177.584 -0.041 0.000 1.105 205 A CA 0.085 52.134 52.037 0.021 0.000 0.694 205 A CB 0.979 20.077 19.000 0.163 0.000 1.291 205 A HN 1.561 nan 8.150 nan 0.000 0.410 206 c N 0.493 119.141 118.600 0.081 0.000 4.432 206 c HA -0.115 4.455 4.570 0.000 0.000 0.294 206 c C 0.276 174.348 174.090 -0.031 0.000 1.398 206 c CA 0.616 56.953 56.329 0.014 0.000 1.988 206 c CB -2.973 39.393 42.510 -0.240 0.000 1.251 206 c HN 1.153 nan 8.230 nan 0.000 0.791 207 E N 0.543 120.740 120.200 -0.004 0.000 2.480 207 E HA 0.421 4.771 4.350 0.000 0.000 0.258 207 E C 1.347 177.942 176.600 -0.008 0.000 0.984 207 E CA 0.956 57.346 56.400 -0.017 0.000 0.930 207 E CB -0.016 29.679 29.700 -0.008 0.000 0.936 207 E HN 1.512 nan 8.360 nan 0.000 0.466 208 G N 2.068 110.859 108.800 -0.015 0.000 2.308 208 G HA2 -0.043 3.917 3.960 0.000 0.000 0.221 208 G HA3 -0.043 3.917 3.960 0.000 0.000 0.221 208 G C 0.608 175.505 174.900 -0.005 0.000 1.032 208 G CA -0.301 44.796 45.100 -0.005 0.000 0.623 208 G HN 1.589 nan 8.290 nan 0.000 0.506 209 G N -1.420 107.371 108.800 -0.015 0.000 2.784 209 G HA2 0.498 4.458 3.960 0.000 0.000 0.686 209 G HA3 0.498 4.458 3.960 0.000 0.000 0.686 209 G C 0.210 175.110 174.900 0.001 0.000 1.156 209 G CA 0.545 45.639 45.100 -0.011 0.000 0.757 209 G HN 2.447 nan 8.290 nan 0.000 0.642 210 c N 0.672 119.263 118.600 -0.015 0.000 3.288 210 c HA 0.897 5.467 4.570 0.000 0.000 0.318 210 c C -0.420 173.672 174.090 0.004 0.000 1.356 210 c CA -1.346 55.004 56.329 0.035 0.000 1.359 210 c CB 1.860 44.433 42.510 0.105 0.000 1.688 210 c HN 1.023 nan 8.230 nan 0.000 0.467 211 Q N 0.845 120.662 119.800 0.029 0.000 2.230 211 Q HA 0.744 5.084 4.340 0.000 0.000 0.248 211 Q C -0.061 175.884 176.000 -0.091 0.000 0.915 211 Q CA 0.277 56.052 55.803 -0.046 0.000 0.900 211 Q CB 1.884 30.610 28.738 -0.019 0.000 1.229 211 Q HN 1.185 nan 8.270 nan 0.000 0.439 212 A N 2.384 125.010 122.820 -0.323 0.000 2.515 212 A HA 0.779 5.099 4.320 0.000 0.000 0.298 212 A C -0.782 176.439 177.584 -0.605 0.000 1.059 212 A CA -0.772 51.026 52.037 -0.399 0.000 0.698 212 A CB 1.095 19.779 19.000 -0.528 0.000 1.289 212 A HN 0.726 nan 8.150 nan 0.000 0.404 213 I N -0.797 119.556 120.570 -0.361 0.000 2.603 213 I HA 0.773 4.943 4.170 0.000 0.000 0.300 213 I C -1.239 174.820 176.117 -0.098 0.000 1.017 213 I CA -1.080 60.097 61.300 -0.205 0.000 1.098 213 I CB 1.680 39.603 38.000 -0.127 0.000 1.279 213 I HN 0.433 nan 8.210 nan 0.000 0.437 214 L N 4.599 125.918 121.223 0.160 0.000 2.270 214 L HA 0.466 4.806 4.340 0.000 0.000 0.286 214 L C -0.909 176.122 176.870 0.269 0.000 1.059 214 L CA 0.477 55.452 54.840 0.225 0.000 0.839 214 L CB 0.201 42.483 42.059 0.373 0.000 1.221 214 L HN 0.617 nan 8.230 nan 0.000 0.431 215 D N 1.744 122.223 120.400 0.131 0.000 2.471 215 D HA 0.199 4.839 4.640 0.000 0.000 0.245 215 D C 1.003 177.326 176.300 0.039 0.000 1.116 215 D CA -0.095 53.972 54.000 0.111 0.000 0.853 215 D CB 1.560 42.402 40.800 0.070 0.000 1.123 215 D HN 0.599 nan 8.370 nan 0.000 0.540 216 T N -0.021 114.533 114.554 0.001 0.000 3.160 216 T HA 0.132 4.482 4.350 0.000 0.000 0.257 216 T C 1.347 176.008 174.700 -0.065 0.000 1.147 216 T CA 0.258 62.285 62.100 -0.123 0.000 1.064 216 T CB 0.131 68.848 68.868 -0.252 0.000 0.949 216 T HN 0.308 nan 8.240 nan 0.000 0.526 217 G N 0.296 109.099 108.800 0.006 0.000 3.605 217 G HA2 0.419 4.379 3.960 0.000 0.000 0.277 217 G HA3 0.419 4.379 3.960 0.000 0.000 0.277 217 G C -0.183 174.743 174.900 0.043 0.000 1.093 217 G CA -0.376 44.739 45.100 0.025 0.000 0.821 217 G HN 0.451 nan 8.290 nan 0.000 0.532 218 T N -0.271 114.301 114.554 0.029 0.000 2.921 218 T HA 0.339 4.689 4.350 0.000 0.000 0.297 218 T C 1.053 175.763 174.700 0.016 0.000 1.013 218 T CA -0.424 61.696 62.100 0.032 0.000 0.990 218 T CB 1.909 70.788 68.868 0.019 0.000 1.023 218 T HN 0.047 nan 8.240 nan 0.000 0.447 219 S N 2.207 117.923 115.700 0.028 0.000 2.425 219 S HA 0.134 4.604 4.470 0.000 0.000 0.225 219 S C 0.881 175.474 174.600 -0.012 0.000 1.024 219 S CA 0.431 58.635 58.200 0.007 0.000 0.951 219 S CB 0.218 63.432 63.200 0.023 0.000 0.796 219 S HN 0.493 nan 8.310 nan 0.000 0.498 220 K N 0.416 120.812 120.400 -0.006 0.000 2.416 220 K HA 0.530 4.850 4.320 0.000 0.000 0.244 220 K C -0.910 175.665 176.600 -0.042 0.000 1.044 220 K CA -0.708 55.561 56.287 -0.030 0.000 0.972 220 K CB 0.724 33.222 32.500 -0.004 0.000 1.286 220 K HN 0.034 nan 8.250 nan 0.000 0.500 221 L N 1.913 123.083 121.223 -0.088 0.000 2.257 221 L HA 0.273 4.613 4.340 0.000 0.000 0.290 221 L C -1.257 175.644 176.870 0.052 0.000 1.044 221 L CA -0.588 54.230 54.840 -0.036 0.000 0.810 221 L CB 1.128 43.085 42.059 -0.171 0.000 1.193 221 L HN 0.214 nan 8.230 nan 0.000 0.425 222 V N 3.924 123.867 119.914 0.049 0.000 2.604 222 V HA 0.892 5.012 4.120 0.000 0.000 0.305 222 V C 0.336 176.289 176.094 -0.234 0.000 1.043 222 V CA -0.375 61.893 62.300 -0.054 0.000 0.888 222 V CB 1.596 33.384 31.823 -0.058 0.000 0.995 222 V HN 0.856 nan 8.190 nan 0.000 0.429 223 G N 4.035 112.538 108.800 -0.494 0.000 2.687 223 G HA2 0.733 4.693 3.960 0.000 0.000 0.291 223 G HA3 0.733 4.693 3.960 0.000 0.000 0.291 223 G C -3.408 171.047 174.900 -0.742 0.000 1.420 223 G CA -1.368 43.025 45.100 -1.180 0.000 0.796 223 G HN 0.489 nan 8.290 nan 0.000 0.485 224 P HA 0.167 nan 4.420 nan 0.000 0.271 224 P C 0.958 178.104 177.300 -0.256 0.000 1.216 224 P CA -0.091 62.797 63.100 -0.354 0.000 0.776 224 P CB 1.509 33.060 31.700 -0.249 0.000 0.881 225 S N 0.682 116.291 115.700 -0.152 0.000 2.461 225 S HA -0.105 4.365 4.470 0.000 0.000 0.228 225 S C 1.582 176.133 174.600 -0.082 0.000 1.005 225 S CA 1.108 59.243 58.200 -0.108 0.000 0.942 225 S CB -1.252 61.917 63.200 -0.051 0.000 0.776 225 S HN 0.444 nan 8.310 nan 0.000 0.514 226 S N 2.794 118.453 115.700 -0.068 0.000 2.353 226 S HA -0.149 4.321 4.470 0.000 0.000 0.222 226 S C 1.434 176.006 174.600 -0.046 0.000 1.035 226 S CA 1.389 59.564 58.200 -0.042 0.000 1.025 226 S CB -0.810 62.374 63.200 -0.025 0.000 0.902 226 S HN 0.468 nan 8.310 nan 0.000 0.440 227 D N 1.393 121.765 120.400 -0.046 0.000 2.117 227 D HA 0.026 4.666 4.640 0.000 0.000 0.198 227 D C 1.981 178.254 176.300 -0.044 0.000 0.982 227 D CA 0.647 54.657 54.000 0.016 0.000 0.828 227 D CB -0.289 40.616 40.800 0.176 0.000 0.967 227 D HN 0.246 nan 8.370 nan 0.000 0.464 228 I N 0.562 121.047 120.570 -0.142 0.000 2.226 228 I HA -0.185 3.985 4.170 0.000 0.000 0.245 228 I C 2.374 178.356 176.117 -0.224 0.000 1.100 228 I CA 0.592 61.783 61.300 -0.180 0.000 1.374 228 I CB -0.930 36.958 38.000 -0.187 0.000 1.057 228 I HN 0.049 nan 8.210 nan 0.000 0.413 229 L N 1.032 122.158 121.223 -0.162 0.000 2.012 229 L HA -0.222 4.118 4.340 0.000 0.000 0.210 229 L C 2.138 178.927 176.870 -0.136 0.000 1.073 229 L CA 1.907 56.664 54.840 -0.138 0.000 0.748 229 L CB -1.059 40.974 42.059 -0.043 0.000 0.891 229 L HN 0.317 nan 8.230 nan 0.000 0.431 230 N N -0.909 117.724 118.700 -0.112 0.000 2.120 230 N HA -0.177 4.563 4.740 0.000 0.000 0.188 230 N C 1.903 177.309 175.510 -0.174 0.000 1.024 230 N CA 1.209 54.195 53.050 -0.107 0.000 0.852 230 N CB -0.111 38.330 38.487 -0.078 0.000 1.003 230 N HN 0.318 nan 8.380 nan 0.000 0.424 231 I N 1.106 121.524 120.570 -0.254 0.000 2.394 231 I HA -0.232 3.938 4.170 0.000 0.000 0.251 231 I C 2.242 178.100 176.117 -0.432 0.000 1.136 231 I CA 0.793 61.840 61.300 -0.421 0.000 1.425 231 I CB -0.121 37.470 38.000 -0.683 0.000 1.079 231 I HN 0.223 nan 8.210 nan 0.000 0.425 232 Q N 0.562 120.131 119.800 -0.384 0.000 2.016 232 Q HA -0.207 4.133 4.340 0.000 0.000 0.200 232 Q C 2.121 178.030 176.000 -0.151 0.000 0.978 232 Q CA 1.425 57.019 55.803 -0.348 0.000 0.833 232 Q CB -0.554 27.818 28.738 -0.610 0.000 0.895 232 Q HN 0.586 nan 8.270 nan 0.000 0.427 233 Q N 0.760 120.508 119.800 -0.087 0.000 2.065 233 Q HA -0.253 4.087 4.340 0.000 0.000 0.213 233 Q C 2.098 178.074 176.000 -0.040 0.000 1.012 233 Q CA 2.134 57.919 55.803 -0.031 0.000 0.876 233 Q CB -0.510 28.210 28.738 -0.029 0.000 0.954 233 Q HN 0.447 nan 8.270 nan 0.000 0.413 234 A N 0.973 123.743 122.820 -0.084 0.000 1.986 234 A HA -0.193 4.127 4.320 0.000 0.000 0.220 234 A C 2.051 179.609 177.584 -0.044 0.000 1.171 234 A CA 1.859 53.853 52.037 -0.073 0.000 0.640 234 A CB -0.863 18.074 19.000 -0.105 0.000 0.811 234 A HN 0.595 nan 8.150 nan 0.000 0.451 235 I N -5.230 115.304 120.570 -0.059 0.000 3.427 235 I HA 0.479 4.649 4.170 0.000 0.000 0.288 235 I C 1.204 177.386 176.117 0.108 0.000 1.249 235 I CA 0.634 61.960 61.300 0.042 0.000 1.421 235 I CB 0.058 38.057 38.000 -0.003 0.000 1.086 235 I HN 0.380 nan 8.210 nan 0.000 0.448 236 G N 1.678 110.522 108.800 0.075 0.000 2.173 236 G HA2 0.017 3.977 3.960 0.000 0.000 0.174 236 G HA3 0.017 3.977 3.960 0.000 0.000 0.174 236 G C 0.018 175.001 174.900 0.139 0.000 1.025 236 G CA -0.196 44.966 45.100 0.104 0.000 0.706 236 G HN 0.848 nan 8.290 nan 0.000 0.499 237 A N -0.032 122.870 122.820 0.136 0.000 2.317 237 A HA 0.928 5.248 4.320 0.000 0.000 0.327 237 A C 0.307 178.133 177.584 0.402 0.000 1.178 237 A CA 0.249 52.436 52.037 0.250 0.000 0.817 237 A CB 1.401 20.526 19.000 0.207 0.000 1.189 237 A HN 0.700 nan 8.150 nan 0.000 0.489 238 T N 1.882 116.659 114.554 0.372 0.000 2.912 238 T HA 0.417 4.767 4.350 0.000 0.000 0.288 238 T C -0.369 174.340 174.700 0.015 0.000 1.030 238 T CA -0.390 61.842 62.100 0.220 0.000 1.020 238 T CB 1.279 70.216 68.868 0.115 0.000 1.056 238 T HN 0.678 nan 8.240 nan 0.000 0.480 239 Q N 2.456 122.099 119.800 -0.262 0.000 2.294 239 Q HA 0.244 4.584 4.340 0.000 0.000 0.257 239 Q C 0.101 175.989 176.000 -0.186 0.000 0.955 239 Q CA -0.509 54.984 55.803 -0.517 0.000 0.936 239 Q CB 0.741 29.128 28.738 -0.585 0.000 1.188 239 Q HN 0.409 nan 8.270 nan 0.000 0.420 240 N N 1.843 120.476 118.700 -0.111 0.000 2.513 240 N HA -0.042 4.698 4.740 0.000 0.000 0.274 240 N C 0.645 176.153 175.510 -0.004 0.000 1.189 240 N CA 0.292 53.340 53.050 -0.003 0.000 0.975 240 N CB 1.140 39.671 38.487 0.075 0.000 1.157 240 N HN 0.660 nan 8.380 nan 0.000 0.465 241 Q N 1.549 121.356 119.800 0.012 0.000 2.268 241 Q HA -0.236 4.104 4.340 0.000 0.000 0.210 241 Q C 0.610 176.600 176.000 -0.016 0.000 0.988 241 Q CA 1.697 57.492 55.803 -0.014 0.000 0.883 241 Q CB -0.055 28.669 28.738 -0.025 0.000 0.911 241 Q HN 0.663 nan 8.270 nan 0.000 0.430 242 Y N -0.808 119.461 120.300 -0.051 0.000 2.583 242 Y HA 0.060 4.610 4.550 0.000 0.000 0.293 242 Y C 1.124 177.009 175.900 -0.026 0.000 1.157 242 Y CA 1.127 59.204 58.100 -0.038 0.000 1.315 242 Y CB 0.535 38.972 38.460 -0.040 0.000 1.021 242 Y HN 0.226 nan 8.280 nan 0.000 0.536 243 G N 0.916 109.775 108.800 0.098 0.000 2.270 243 G HA2 -0.222 3.738 3.960 0.000 0.000 0.224 243 G HA3 -0.222 3.738 3.960 0.000 0.000 0.224 243 G C -0.167 174.749 174.900 0.028 0.000 1.079 243 G CA 0.261 45.379 45.100 0.030 0.000 0.807 243 G HN 0.414 nan 8.290 nan 0.000 0.492 244 E N -1.275 118.914 120.200 -0.019 0.000 2.459 244 E HA 0.813 5.163 4.350 0.000 0.000 0.275 244 E C -1.387 175.134 176.600 -0.133 0.000 0.987 244 E CA -1.317 55.111 56.400 0.047 0.000 0.828 244 E CB 1.397 31.184 29.700 0.145 0.000 1.428 244 E HN 0.110 nan 8.360 nan 0.000 0.457 245 F N 1.613 121.643 119.950 0.133 0.000 2.499 245 F HA 0.279 4.806 4.527 0.000 0.000 0.333 245 F C -0.634 175.253 175.800 0.145 0.000 1.138 245 F CA -0.559 57.518 58.000 0.128 0.000 0.945 245 F CB 1.411 40.483 39.000 0.121 0.000 1.181 245 F HN 0.365 nan 8.300 nan 0.000 0.435 246 D N 2.542 123.116 120.400 0.289 0.000 2.272 246 D HA 0.746 5.386 4.640 0.000 0.000 0.247 246 D C -0.836 175.594 176.300 0.216 0.000 0.990 246 D CA -0.407 53.740 54.000 0.246 0.000 0.931 246 D CB 2.023 42.974 40.800 0.252 0.000 1.195 246 D HN 0.354 nan 8.370 nan 0.000 0.477 247 I N 0.453 121.120 120.570 0.163 0.000 2.569 247 I HA 0.181 4.351 4.170 0.000 0.000 0.290 247 I C -0.888 175.290 176.117 0.103 0.000 1.088 247 I CA -1.100 60.284 61.300 0.140 0.000 1.047 247 I CB 2.162 40.245 38.000 0.138 0.000 1.237 247 I HN 0.395 nan 8.210 nan 0.000 0.421 248 D N 4.223 124.686 120.400 0.104 0.000 2.412 248 D HA 0.058 4.698 4.640 0.000 0.000 0.257 248 D C 0.882 177.223 176.300 0.067 0.000 1.217 248 D CA 0.065 54.118 54.000 0.088 0.000 0.897 248 D CB 0.949 41.802 40.800 0.089 0.000 1.132 248 D HN 0.533 nan 8.370 nan 0.000 0.493 249 c N 2.035 120.665 118.600 0.050 0.000 2.419 249 c HA -0.104 4.466 4.570 0.000 0.000 0.283 249 c C 1.764 175.869 174.090 0.024 0.000 1.373 249 c CA 0.172 56.513 56.329 0.020 0.000 1.781 249 c CB -0.289 42.228 42.510 0.010 0.000 1.886 249 c HN 0.653 nan 8.230 nan 0.000 0.520 250 D N 0.375 120.803 120.400 0.047 0.000 2.395 250 D HA -0.006 4.634 4.640 0.000 0.000 0.226 250 D C 0.936 177.290 176.300 0.091 0.000 1.146 250 D CA 0.179 54.212 54.000 0.054 0.000 0.830 250 D CB -0.658 40.176 40.800 0.057 0.000 0.958 250 D HN 0.616 nan 8.370 nan 0.000 0.501 251 N N 0.153 118.910 118.700 0.095 0.000 2.200 251 N HA 0.004 4.744 4.740 0.000 0.000 0.224 251 N C 1.187 176.775 175.510 0.129 0.000 1.179 251 N CA -0.319 52.828 53.050 0.162 0.000 0.877 251 N CB 0.440 39.014 38.487 0.145 0.000 1.072 251 N HN -0.007 nan 8.380 nan 0.000 0.519 252 L N 0.708 121.954 121.223 0.038 0.000 2.093 252 L HA -0.040 4.300 4.340 0.000 0.000 0.208 252 L C 2.200 179.020 176.870 -0.082 0.000 1.085 252 L CA 1.593 56.415 54.840 -0.030 0.000 0.755 252 L CB -0.362 41.654 42.059 -0.072 0.000 0.904 252 L HN 0.168 nan 8.230 nan 0.000 0.435 253 S N -2.050 113.532 115.700 -0.195 0.000 2.481 253 S HA -0.099 4.371 4.470 0.000 0.000 0.231 253 S C 1.403 175.738 174.600 -0.442 0.000 0.996 253 S CA 0.746 58.694 58.200 -0.419 0.000 0.942 253 S CB -0.367 62.377 63.200 -0.760 0.000 0.768 253 S HN 0.428 nan 8.310 nan 0.000 0.520 254 Y N 0.317 120.630 120.300 0.022 0.000 2.444 254 Y HA 0.476 5.026 4.550 0.000 0.000 0.252 254 Y C 0.815 176.743 175.900 0.046 0.000 1.091 254 Y CA -0.839 57.279 58.100 0.030 0.000 1.276 254 Y CB -0.349 38.128 38.460 0.028 0.000 1.170 254 Y HN 0.116 nan 8.280 nan 0.000 0.517 255 M N 2.405 122.109 119.600 0.172 0.000 2.252 255 M HA 0.120 4.600 4.480 0.000 0.000 0.333 255 M C -2.164 174.235 176.300 0.165 0.000 1.111 255 M CA -1.414 53.991 55.300 0.174 0.000 1.140 255 M CB 0.151 32.863 32.600 0.187 0.000 1.538 255 M HN -0.121 nan 8.290 nan 0.000 0.448 256 P HA 0.135 nan 4.420 nan 0.000 0.274 256 P C -0.870 176.580 177.300 0.250 0.000 1.231 256 P CA -0.367 62.828 63.100 0.157 0.000 0.790 256 P CB 0.342 32.100 31.700 0.098 0.000 0.951 257 T N 1.116 115.790 114.554 0.201 0.000 2.869 257 T HA 0.273 4.623 4.350 0.000 0.000 0.295 257 T C 0.067 174.889 174.700 0.204 0.000 0.987 257 T CA -0.197 62.051 62.100 0.248 0.000 1.109 257 T CB 0.280 69.242 68.868 0.156 0.000 0.932 257 T HN 0.046 nan 8.240 nan 0.000 0.518 258 V N 4.467 124.543 119.914 0.270 0.000 2.394 258 V HA 0.450 4.570 4.120 0.000 0.000 0.282 258 V C -0.044 176.157 176.094 0.178 0.000 1.031 258 V CA -0.635 61.747 62.300 0.136 0.000 0.881 258 V CB 1.681 33.587 31.823 0.139 0.000 0.982 258 V HN 0.639 nan 8.190 nan 0.000 0.451 259 V N 5.345 125.244 119.914 -0.025 0.000 2.495 259 V HA 0.518 4.638 4.120 0.000 0.000 0.298 259 V C -0.739 175.301 176.094 -0.091 0.000 1.031 259 V CA -0.550 61.791 62.300 0.068 0.000 0.871 259 V CB 1.773 33.624 31.823 0.046 0.000 0.988 259 V HN 0.665 nan 8.190 nan 0.000 0.432 260 F N 2.656 122.671 119.950 0.108 0.000 2.410 260 F HA 0.423 4.950 4.527 0.000 0.000 0.349 260 F C 0.610 176.479 175.800 0.115 0.000 1.117 260 F CA -0.381 57.657 58.000 0.063 0.000 1.104 260 F CB 1.287 40.343 39.000 0.094 0.000 1.122 260 F HN 0.469 nan 8.300 nan 0.000 0.483 261 E N 5.391 125.698 120.200 0.178 0.000 2.070 261 E HA 0.386 4.736 4.350 0.000 0.000 0.261 261 E C -1.146 175.546 176.600 0.153 0.000 0.926 261 E CA -0.287 56.193 56.400 0.133 0.000 0.760 261 E CB 0.475 30.192 29.700 0.029 0.000 1.133 261 E HN 0.591 nan 8.360 nan 0.000 0.420 262 I N 4.509 125.225 120.570 0.243 0.000 2.330 262 I HA 0.120 4.290 4.170 0.000 0.000 0.289 262 I C 0.346 176.544 176.117 0.134 0.000 1.001 262 I CA -0.626 60.779 61.300 0.176 0.000 1.193 262 I CB 1.078 39.132 38.000 0.090 0.000 1.345 262 I HN 0.590 nan 8.210 nan 0.000 0.461 263 N N 5.414 124.167 118.700 0.088 0.000 2.716 263 N HA -0.228 4.512 4.740 0.000 0.000 0.250 263 N C 0.745 176.277 175.510 0.036 0.000 1.033 263 N CA 1.340 54.426 53.050 0.059 0.000 0.727 263 N CB -0.700 37.819 38.487 0.054 0.000 0.950 263 N HN 1.104 nan 8.380 nan 0.000 0.541 264 G N -2.066 106.750 108.800 0.026 0.000 2.217 264 G HA2 -0.291 3.669 3.960 0.000 0.000 0.246 264 G HA3 -0.291 3.669 3.960 0.000 0.000 0.246 264 G C 0.037 174.903 174.900 -0.056 0.000 0.990 264 G CA 0.610 45.705 45.100 -0.010 0.000 0.627 264 G HN 0.529 nan 8.290 nan 0.000 0.522 265 K N -0.012 120.346 120.400 -0.071 0.000 2.166 265 K HA 0.736 5.056 4.320 0.000 0.000 0.245 265 K C 0.074 176.547 176.600 -0.211 0.000 0.967 265 K CA -0.614 55.531 56.287 -0.236 0.000 0.863 265 K CB 1.298 33.525 32.500 -0.455 0.000 1.107 265 K HN 0.226 nan 8.250 nan 0.000 0.436 266 M N 1.961 121.350 119.600 -0.352 0.000 2.268 266 M HA 0.303 4.783 4.480 0.000 0.000 0.344 266 M C -1.154 174.870 176.300 -0.460 0.000 1.106 266 M CA -0.560 54.609 55.300 -0.218 0.000 1.010 266 M CB 1.023 33.554 32.600 -0.115 0.000 1.649 266 M HN 0.387 nan 8.290 nan 0.000 0.443 267 Y N 2.921 123.236 120.300 0.025 0.000 2.863 267 Y HA 0.364 4.914 4.550 -0.000 0.000 0.348 267 Y C -2.236 173.804 175.900 0.232 0.000 1.028 267 Y CA -2.281 55.808 58.100 -0.019 0.000 1.213 267 Y CB 0.170 38.465 38.460 -0.275 0.000 1.120 267 Y HN 0.405 nan 8.280 nan 0.000 0.598 268 P HA 0.124 nan 4.420 nan 0.000 0.272 268 P C -0.485 177.045 177.300 0.384 0.000 1.223 268 P CA 0.000 63.290 63.100 0.316 0.000 0.784 268 P CB 1.416 33.233 31.700 0.195 0.000 0.923 269 L N 1.975 123.435 121.223 0.395 0.000 2.388 269 L HA 0.265 4.606 4.340 0.000 0.000 0.267 269 L C 0.922 178.031 176.870 0.398 0.000 0.995 269 L CA -0.560 54.522 54.840 0.404 0.000 0.864 269 L CB 1.383 43.780 42.059 0.564 0.000 1.216 269 L HN 0.425 nan 8.230 nan 0.000 0.430 270 T N -0.359 114.316 114.554 0.202 0.000 2.766 270 T HA 0.222 4.572 4.350 0.000 0.000 0.295 270 T C -1.735 172.897 174.700 -0.113 0.000 1.024 270 T CA -1.354 60.802 62.100 0.095 0.000 1.018 270 T CB 0.848 69.715 68.868 -0.002 0.000 1.002 270 T HN 0.264 nan 8.240 nan 0.000 0.532 271 P HA -0.125 nan 4.420 nan 0.000 0.216 271 P C 1.979 178.906 177.300 -0.622 0.000 1.153 271 P CA 1.613 64.257 63.100 -0.760 0.000 0.848 271 P CB -0.304 31.212 31.700 -0.306 0.000 0.787 272 S N -0.190 115.324 115.700 -0.310 0.000 2.399 272 S HA -0.082 4.388 4.470 0.000 0.000 0.231 272 S C 2.128 176.602 174.600 -0.209 0.000 1.022 272 S CA 1.206 59.273 58.200 -0.221 0.000 0.983 272 S CB -1.374 61.740 63.200 -0.143 0.000 0.803 272 S HN 0.135 nan 8.310 nan 0.000 0.480 273 A N 1.288 123.995 122.820 -0.189 0.000 1.929 273 A HA 0.121 4.441 4.320 0.000 0.000 0.216 273 A C 1.931 179.478 177.584 -0.063 0.000 1.176 273 A CA 1.097 53.069 52.037 -0.107 0.000 0.628 273 A CB -0.833 18.142 19.000 -0.042 0.000 0.816 273 A HN 0.936 nan 8.150 nan 0.000 0.444 274 Y N -1.949 118.364 120.300 0.021 0.000 2.524 274 Y HA 0.488 5.038 4.550 -0.000 0.000 0.266 274 Y C 0.072 175.972 175.900 0.001 0.000 1.180 274 Y CA -0.450 57.634 58.100 -0.026 0.000 1.244 274 Y CB -0.985 37.493 38.460 0.031 0.000 1.125 274 Y HN -0.062 nan 8.280 nan 0.000 0.524 275 T N 1.962 116.420 114.554 -0.159 0.000 2.758 275 T HA 0.407 4.757 4.350 0.000 0.000 0.285 275 T C -0.403 174.238 174.700 -0.098 0.000 0.981 275 T CA -0.612 61.432 62.100 -0.093 0.000 0.965 275 T CB 0.983 69.733 68.868 -0.196 0.000 0.927 275 T HN 0.395 nan 8.240 nan 0.000 0.448 276 S N 3.971 119.620 115.700 -0.085 0.000 2.454 276 S HA 0.521 4.991 4.470 0.000 0.000 0.306 276 S C -0.744 173.733 174.600 -0.204 0.000 1.100 276 S CA -0.794 57.330 58.200 -0.127 0.000 1.087 276 S CB 1.421 64.554 63.200 -0.111 0.000 1.019 276 S HN 0.733 nan 8.310 nan 0.000 0.480 277 Q N 2.555 122.241 119.800 -0.190 0.000 2.325 277 Q HA 0.437 4.777 4.340 0.000 0.000 0.270 277 Q C -1.943 173.943 176.000 -0.191 0.000 1.020 277 Q CA -0.492 55.174 55.803 -0.228 0.000 0.785 277 Q CB 1.412 30.067 28.738 -0.139 0.000 1.259 277 Q HN 0.782 nan 8.270 nan 0.000 0.452 278 D N 2.777 123.020 120.400 -0.262 0.000 2.498 278 D HA 0.184 4.824 4.640 0.000 0.000 0.247 278 D C -0.579 175.765 176.300 0.073 0.000 1.070 278 D CA 0.313 54.267 54.000 -0.075 0.000 0.842 278 D CB 1.115 41.912 40.800 -0.004 0.000 1.361 278 D HN 0.746 nan 8.370 nan 0.000 0.484 279 Q N 0.754 120.605 119.800 0.084 0.000 1.233 279 Q HA -0.273 4.067 4.340 0.000 0.000 0.411 279 Q C 0.685 176.758 176.000 0.122 0.000 1.001 279 Q CA 1.357 57.231 55.803 0.118 0.000 0.547 279 Q CB -1.401 27.433 28.738 0.160 0.000 4.952 279 Q HN 0.539 nan 8.270 nan 0.000 0.552 280 G N 0.074 108.964 108.800 0.149 0.000 2.848 280 G HA2 0.223 4.183 3.960 0.000 0.000 0.208 280 G HA3 0.223 4.183 3.960 0.000 0.000 0.208 280 G C 0.127 175.134 174.900 0.178 0.000 1.152 280 G CA 0.437 45.612 45.100 0.124 0.000 0.789 280 G HN 0.617 nan 8.290 nan 0.000 0.531 281 F N -0.254 119.703 119.950 0.011 0.000 2.492 281 F HA 0.752 5.280 4.527 0.000 0.000 0.327 281 F C -0.718 175.094 175.800 0.020 0.000 1.079 281 F CA -2.599 55.412 58.000 0.018 0.000 0.967 281 F CB 0.979 39.988 39.000 0.015 0.000 1.169 281 F HN -0.197 nan 8.300 nan 0.000 0.472 282 c N 2.780 121.243 118.600 -0.229 0.000 2.417 282 c HA 0.776 5.346 4.570 0.000 0.000 0.324 282 c C -0.018 173.920 174.090 -0.253 0.000 1.240 282 c CA -0.206 55.937 56.329 -0.310 0.000 1.632 282 c CB 1.207 43.650 42.510 -0.112 0.000 2.241 282 c HN 0.999 nan 8.230 nan 0.000 0.499 283 T N 1.235 115.612 114.554 -0.295 0.000 2.942 283 T HA 0.444 4.794 4.350 0.000 0.000 0.289 283 T C -0.243 174.494 174.700 0.061 0.000 1.044 283 T CA -0.280 61.781 62.100 -0.065 0.000 1.023 283 T CB 1.710 70.521 68.868 -0.096 0.000 1.123 283 T HN 0.630 nan 8.240 nan 0.000 0.512 284 S N -0.009 115.799 115.700 0.180 0.000 2.525 284 S HA 0.483 4.953 4.470 0.000 0.000 0.278 284 S C 1.554 176.269 174.600 0.193 0.000 1.234 284 S CA -0.373 57.978 58.200 0.252 0.000 1.058 284 S CB 0.723 64.099 63.200 0.294 0.000 0.983 284 S HN 0.851 nan 8.310 nan 0.000 0.495 285 G N 3.707 112.618 108.800 0.186 0.000 2.408 285 G HA2 -0.015 3.945 3.960 0.000 0.000 0.217 285 G HA3 -0.015 3.945 3.960 0.000 0.000 0.217 285 G C 0.188 175.018 174.900 -0.117 0.000 1.150 285 G CA 0.418 45.505 45.100 -0.022 0.000 0.776 285 G HN 0.622 nan 8.290 nan 0.000 0.542 286 F N 0.566 120.554 119.950 0.063 0.000 2.443 286 F HA 0.486 5.013 4.527 0.000 0.000 0.353 286 F C 0.661 176.446 175.800 -0.026 0.000 1.101 286 F CA -0.169 57.837 58.000 0.010 0.000 1.226 286 F CB 1.077 40.041 39.000 -0.061 0.000 1.140 286 F HN -0.001 nan 8.300 nan 0.000 0.557 287 Q N 1.067 120.943 119.800 0.127 0.000 2.451 287 Q HA 0.585 4.925 4.340 0.000 0.000 0.281 287 Q C -1.420 174.583 176.000 0.004 0.000 1.099 287 Q CA -0.798 55.050 55.803 0.075 0.000 0.806 287 Q CB 2.469 31.248 28.738 0.068 0.000 1.419 287 Q HN 0.686 nan 8.270 nan 0.000 0.427 288 S N 0.914 116.619 115.700 0.007 0.000 2.513 288 S HA 0.444 4.914 4.470 0.000 0.000 0.299 288 S C -1.089 173.487 174.600 -0.041 0.000 1.087 288 S CA -0.699 57.469 58.200 -0.054 0.000 1.012 288 S CB 1.645 64.828 63.200 -0.027 0.000 1.044 288 S HN 0.471 nan 8.310 nan 0.000 0.485 298 K N 0.640 121.009 120.400 -0.053 0.000 2.205 298 K HA 0.222 4.542 4.320 0.000 0.000 0.279 298 K C -1.227 175.343 176.600 -0.050 0.000 1.027 298 K CA -0.209 56.067 56.287 -0.019 0.000 0.932 298 K CB 0.671 33.127 32.500 -0.072 0.000 1.032 298 K HN -0.073 nan 8.250 nan 0.000 0.466 299 W N 3.889 125.119 121.300 -0.117 0.000 2.261 299 W HA 0.314 4.974 4.660 -0.000 0.000 0.323 299 W C -0.089 176.326 176.519 -0.173 0.000 1.243 299 W CA -0.270 57.014 57.345 -0.103 0.000 1.210 299 W CB 0.512 29.932 29.460 -0.066 0.000 1.149 299 W HN 0.293 nan 8.180 nan 0.000 0.562 300 I N 5.061 125.666 120.570 0.058 0.000 2.390 300 I HA 0.176 4.346 4.170 0.000 0.000 0.283 300 I C -0.518 175.579 176.117 -0.033 0.000 1.016 300 I CA -0.785 60.492 61.300 -0.038 0.000 1.151 300 I CB 0.553 38.517 38.000 -0.061 0.000 1.293 300 I HN 0.079 nan 8.210 nan 0.000 0.458 301 L N 6.626 127.771 121.223 -0.130 0.000 2.385 301 L HA 0.343 4.683 4.340 0.000 0.000 0.285 301 L C 1.106 177.926 176.870 -0.083 0.000 1.125 301 L CA -0.173 54.536 54.840 -0.219 0.000 0.890 301 L CB 0.107 41.822 42.059 -0.574 0.000 1.251 301 L HN 0.673 nan 8.230 nan 0.000 0.445 302 G N 1.228 110.008 108.800 -0.033 0.000 2.494 302 G HA2 0.056 4.016 3.960 0.000 0.000 0.270 302 G HA3 0.056 4.016 3.960 0.000 0.000 0.270 302 G C 0.512 175.415 174.900 0.005 0.000 1.423 302 G CA -0.317 44.776 45.100 -0.012 0.000 1.055 302 G HN 0.536 nan 8.290 nan 0.000 0.536 303 D N -0.934 119.446 120.400 -0.032 0.000 2.158 303 D HA -0.154 4.486 4.640 0.000 0.000 0.197 303 D C 2.747 179.023 176.300 -0.041 0.000 0.995 303 D CA 0.922 54.883 54.000 -0.066 0.000 0.846 303 D CB -0.486 40.264 40.800 -0.083 0.000 0.941 303 D HN 0.052 nan 8.370 nan 0.000 0.456 304 V N 0.757 120.653 119.914 -0.031 0.000 2.277 304 V HA -0.307 3.813 4.120 0.000 0.000 0.255 304 V C 2.155 178.263 176.094 0.023 0.000 1.074 304 V CA 1.874 64.157 62.300 -0.029 0.000 1.058 304 V CB -0.543 31.237 31.823 -0.071 0.000 0.656 304 V HN 0.153 nan 8.190 nan 0.000 0.449 305 F N -0.812 119.088 119.950 -0.085 0.000 2.387 305 F HA 0.107 4.634 4.527 -0.000 0.000 0.294 305 F C 1.942 177.753 175.800 0.018 0.000 1.093 305 F CA 1.094 59.081 58.000 -0.021 0.000 1.420 305 F CB 0.051 38.977 39.000 -0.123 0.000 1.086 305 F HN 0.037 nan 8.300 nan 0.000 0.531 306 I N -0.180 120.464 120.570 0.123 0.000 2.928 306 I HA -0.100 4.070 4.170 0.000 0.000 0.266 306 I C 2.165 178.203 176.117 -0.132 0.000 1.234 306 I CA 0.564 61.883 61.300 0.031 0.000 1.483 306 I CB -0.320 37.662 38.000 -0.031 0.000 1.097 306 I HN -0.028 nan 8.210 nan 0.000 0.455 307 R N 0.393 120.792 120.500 -0.167 0.000 2.189 307 R HA -0.112 4.228 4.340 0.000 0.000 0.223 307 R C 1.612 177.753 176.300 -0.266 0.000 1.092 307 R CA 0.875 56.840 56.100 -0.225 0.000 0.989 307 R CB 0.078 30.267 30.300 -0.186 0.000 0.876 307 R HN 0.308 nan 8.270 nan 0.000 0.457 308 E N -1.014 118.973 120.200 -0.354 0.000 2.251 308 E HA 0.029 4.379 4.350 0.000 0.000 0.194 308 E C -0.393 175.664 176.600 -0.905 0.000 0.964 308 E CA 0.676 56.704 56.400 -0.620 0.000 0.868 308 E CB 0.429 29.629 29.700 -0.833 0.000 0.828 308 E HN 0.182 nan 8.360 nan 0.000 0.481 309 Y N 0.043 120.189 120.300 -0.255 0.000 2.332 309 Y HA 0.207 4.757 4.550 -0.000 0.000 0.326 309 Y C -0.482 175.385 175.900 -0.054 0.000 0.978 309 Y CA -1.473 56.528 58.100 -0.166 0.000 1.205 309 Y CB 0.574 38.817 38.460 -0.362 0.000 1.131 309 Y HN -0.087 nan 8.280 nan 0.000 0.462 310 Y N 2.756 123.085 120.300 0.049 0.000 2.729 310 Y HA 0.176 4.726 4.550 -0.000 0.000 0.331 310 Y C -0.069 175.782 175.900 -0.082 0.000 1.208 310 Y CA 0.492 58.631 58.100 0.066 0.000 1.521 310 Y CB 0.363 38.916 38.460 0.156 0.000 1.233 310 Y HN 0.527 nan 8.280 nan 0.000 0.539 311 S N 5.667 121.095 115.700 -0.454 0.000 2.449 311 S HA 0.548 5.018 4.470 0.000 0.000 0.310 311 S C -1.007 173.162 174.600 -0.718 0.000 1.096 311 S CA -0.830 57.041 58.200 -0.549 0.000 1.095 311 S CB 1.328 64.241 63.200 -0.479 0.000 1.007 311 S HN 0.494 nan 8.310 nan 0.000 0.474 312 V N 4.410 123.883 119.914 -0.735 0.000 2.398 312 V HA 0.496 4.616 4.120 0.000 0.000 0.286 312 V C -1.106 174.520 176.094 -0.780 0.000 1.026 312 V CA -0.582 61.385 62.300 -0.555 0.000 0.868 312 V CB 0.785 32.443 31.823 -0.275 0.000 0.982 312 V HN 0.759 nan 8.190 nan 0.000 0.443 313 F N 3.037 122.420 119.950 -0.946 0.000 2.388 313 F HA 0.495 5.022 4.527 -0.000 0.000 0.358 313 F C 0.151 175.527 175.800 -0.707 0.000 1.122 313 F CA -0.932 56.276 58.000 -1.320 0.000 1.056 313 F CB 1.307 38.799 39.000 -2.514 0.000 1.155 313 F HN 0.423 nan 8.300 nan 0.000 0.461 314 D N 3.225 123.637 120.400 0.020 0.000 2.454 314 D HA 0.255 4.895 4.640 0.000 0.000 0.247 314 D C 0.851 177.440 176.300 0.481 0.000 1.129 314 D CA -0.430 53.713 54.000 0.239 0.000 0.877 314 D CB 0.843 41.741 40.800 0.164 0.000 1.082 314 D HN 0.342 nan 8.370 nan 0.000 0.537 315 R N 2.518 123.339 120.500 0.535 0.000 2.193 315 R HA 0.072 4.412 4.340 0.000 0.000 0.213 315 R C 1.649 178.117 176.300 0.281 0.000 1.055 315 R CA 0.817 57.188 56.100 0.451 0.000 0.995 315 R CB -0.317 30.259 30.300 0.459 0.000 0.893 315 R HN 0.494 nan 8.270 nan 0.000 0.459 316 A N 1.922 124.875 122.820 0.222 0.000 1.877 316 A HA -0.142 4.178 4.320 0.000 0.000 0.216 316 A C 1.593 179.240 177.584 0.104 0.000 1.186 316 A CA 1.429 53.545 52.037 0.132 0.000 0.620 316 A CB -0.206 18.851 19.000 0.095 0.000 0.822 316 A HN 0.272 nan 8.150 nan 0.000 0.443 317 N N -0.088 118.671 118.700 0.099 0.000 2.205 317 N HA -0.003 4.737 4.740 0.000 0.000 0.201 317 N C -0.724 174.855 175.510 0.115 0.000 1.128 317 N CA 0.140 53.223 53.050 0.055 0.000 0.867 317 N CB 0.036 38.489 38.487 -0.057 0.000 0.996 317 N HN 0.391 nan 8.380 nan 0.000 0.503 318 N N 1.353 120.186 118.700 0.222 0.000 2.650 318 N HA -0.196 4.544 4.740 0.000 0.000 0.272 318 N C -0.925 174.751 175.510 0.276 0.000 1.058 318 N CA 0.840 54.069 53.050 0.298 0.000 0.765 318 N CB -1.170 37.438 38.487 0.202 0.000 0.902 318 N HN 0.396 nan 8.380 nan 0.000 0.551 319 L N -0.227 121.192 121.223 0.326 0.000 2.388 319 L HA 0.569 4.909 4.340 0.000 0.000 0.264 319 L C 0.141 177.194 176.870 0.306 0.000 0.998 319 L CA -1.114 53.892 54.840 0.276 0.000 0.817 319 L CB 2.292 44.469 42.059 0.196 0.000 1.338 319 L HN -0.165 nan 8.230 nan 0.000 0.414 320 V N 1.080 121.067 119.914 0.121 0.000 2.394 320 V HA 0.631 4.751 4.120 0.000 0.000 0.282 320 V C 0.442 176.387 176.094 -0.248 0.000 1.031 320 V CA -0.355 61.806 62.300 -0.231 0.000 0.881 320 V CB 1.482 33.026 31.823 -0.464 0.000 0.982 320 V HN 0.859 nan 8.190 nan 0.000 0.451 321 G N 4.983 113.492 108.800 -0.486 0.000 2.416 321 G HA2 0.722 4.682 3.960 0.000 0.000 0.324 321 G HA3 0.722 4.682 3.960 0.000 0.000 0.324 321 G C -1.185 173.279 174.900 -0.726 0.000 1.194 321 G CA -0.530 43.993 45.100 -0.962 0.000 0.922 321 G HN 0.575 nan 8.290 nan 0.000 0.467 322 L N 1.186 122.072 121.223 -0.562 0.000 2.362 322 L HA 0.854 5.194 4.340 0.000 0.000 0.271 322 L C 0.092 176.862 176.870 -0.167 0.000 1.002 322 L CA -0.916 53.739 54.840 -0.308 0.000 0.818 322 L CB 2.283 44.126 42.059 -0.360 0.000 1.298 322 L HN 0.700 nan 8.230 nan 0.000 0.420 323 A N 2.326 125.145 122.820 -0.002 0.000 2.589 323 A HA 0.472 4.792 4.320 0.000 0.000 0.296 323 A C -1.279 176.459 177.584 0.256 0.000 1.062 323 A CA -0.731 51.288 52.037 -0.030 0.000 0.686 323 A CB 1.870 20.539 19.000 -0.552 0.000 1.282 323 A HN 0.657 nan 8.150 nan 0.000 0.404 324 K N 1.750 122.310 120.400 0.266 0.000 2.368 324 K HA 0.532 4.852 4.320 0.000 0.000 0.282 324 K C 0.394 177.053 176.600 0.098 0.000 1.035 324 K CA 0.166 56.553 56.287 0.167 0.000 0.973 324 K CB 0.727 33.294 32.500 0.112 0.000 0.957 324 K HN 1.033 nan 8.250 nan 0.000 0.474 325 A N 5.064 127.885 122.820 0.000 0.000 2.425 325 A HA 0.161 4.481 4.320 0.000 0.000 0.242 325 A C 0.271 177.923 177.584 0.115 0.000 1.077 325 A CA -0.441 51.688 52.037 0.153 0.000 0.781 325 A CB 0.197 19.256 19.000 0.098 0.000 1.020 325 A HN 0.911 nan 8.150 nan 0.000 0.494 326 I N 0.000 120.690 120.570 0.200 0.000 2.984 326 I HA 0.000 4.170 4.170 0.000 0.000 0.288 326 I CA 0.000 61.367 61.300 0.112 0.000 1.566 326 I CB 0.000 38.031 38.000 0.052 0.000 1.214 326 I HN 0.000 nan 8.210 nan 0.000 0.494