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 3c7n_1_B DATA FIRST_RESID 3 DATA SEQUENCE KGPAVGIDLG TTYSCVGVFQ HGKVEIIAND QGNRTTPSYV AFTDTERLIG DATA SEQUENCE DAAKNQVAMN PTNTVFDAKR LIGRRFDDAV VQSDMKHWPF MVVNDAGRPK DATA SEQUENCE VQVEYKGETK SFYPEEVSSM VLTKMKEIAE AYLGKTVTNA VVTVPAYFND DATA SEQUENCE SQRQATKDAG TIAGLNVLRI INEPTAAAIA YGLDKKVGAE RNVLIFDLGG DATA SEQUENCE GTFDVSILTI EDGIFEVKST AGDTHLGGED FDNRMVNHFI AEFKRKHKKD DATA SEQUENCE ISENKRAVRR LRTACERAKR TLSSSTQASI EIDSLYEGID FYTSITRARF DATA SEQUENCE EELNADLFRG TLDPVEKALR DAKLDKSQIH DIVLVGGSTR IPKIQKLLQD DATA SEQUENCE FFNGKELNKS INPDEAVAYG AAVQAAILSG DKXXXXXDLL LLDVTPLSLG DATA SEQUENCE IETAGGVMTV LIKRNTTIPT KQTQTFTTYS DNQPGVLIQV YEGERAMTKD DATA SEQUENCE NNLLGKFELT GIPPAPRGVP QIEVTFDIDA NGILNVSAVD KSTGKENKIT DATA SEQUENCE ITNDKGRLSK EDIERMVQEA EKYKAEDEKQ RDKVSSKNSL ESYAF 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.596 176.600 -0.006 0.000 0.988 3 K CA 0.000 56.281 56.287 -0.009 0.000 0.838 3 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 4 G N 3.146 111.943 108.800 -0.005 0.000 3.163 4 G HA2 0.371 4.331 3.960 -0.000 0.000 0.266 4 G HA3 0.371 4.331 3.960 -0.000 0.000 0.266 4 G C -3.009 171.893 174.900 0.002 0.000 3.692 4 G CA -0.687 44.412 45.100 -0.001 0.000 0.490 4 G HN 0.442 nan 8.290 nan 0.000 0.318 5 P HA 0.758 nan 4.420 nan 0.000 0.284 5 P C -0.290 177.020 177.300 0.015 0.000 1.292 5 P CA -0.642 62.464 63.100 0.010 0.000 0.800 5 P CB 1.328 33.035 31.700 0.012 0.000 1.188 6 A N 0.329 123.163 122.820 0.022 0.000 2.293 6 A HA 0.525 4.845 4.320 -0.000 0.000 0.312 6 A C -0.499 177.099 177.584 0.023 0.000 1.309 6 A CA -0.645 51.404 52.037 0.020 0.000 0.839 6 A CB 0.260 19.272 19.000 0.020 0.000 1.155 6 A HN 0.369 nan 8.150 nan 0.000 0.501 7 V N 2.274 122.197 119.914 0.015 0.000 2.837 7 V HA 0.842 4.962 4.120 -0.000 0.000 0.310 7 V C 0.659 176.750 176.094 -0.005 0.000 1.059 7 V CA 0.267 62.573 62.300 0.010 0.000 1.004 7 V CB 1.946 33.776 31.823 0.011 0.000 1.045 7 V HN 1.088 nan 8.190 nan 0.000 0.465 8 G N 5.028 113.819 108.800 -0.016 0.000 2.544 8 G HA2 0.674 4.634 3.960 -0.000 0.000 0.313 8 G HA3 0.674 4.634 3.960 -0.000 0.000 0.313 8 G C -1.229 173.657 174.900 -0.023 0.000 1.316 8 G CA -0.529 44.555 45.100 -0.027 0.000 0.944 8 G HN 0.668 nan 8.290 nan 0.000 0.489 9 I N 1.620 122.177 120.570 -0.022 0.000 2.433 9 I HA 0.239 4.409 4.170 -0.000 0.000 0.292 9 I C -1.070 175.035 176.117 -0.019 0.000 1.001 9 I CA -0.784 60.507 61.300 -0.016 0.000 1.119 9 I CB 2.479 40.472 38.000 -0.012 0.000 1.289 9 I HN 0.333 nan 8.210 nan 0.000 0.438 10 D N 6.904 127.299 120.400 -0.008 0.000 2.443 10 D HA 0.213 4.853 4.640 -0.000 0.000 0.221 10 D C -0.867 175.435 176.300 0.003 0.000 1.097 10 D CA -0.456 53.539 54.000 -0.008 0.000 0.865 10 D CB 1.023 41.828 40.800 0.008 0.000 1.034 10 D HN 0.233 nan 8.370 nan 0.000 0.511 11 L N 4.510 125.725 121.223 -0.013 0.000 2.363 11 L HA 0.562 4.902 4.340 -0.000 0.000 0.286 11 L C 0.403 177.273 176.870 0.001 0.000 1.106 11 L CA 0.079 54.918 54.840 -0.001 0.000 0.859 11 L CB 0.496 42.550 42.059 -0.007 0.000 1.223 11 L HN 0.371 nan 8.230 nan 0.000 0.446 12 G N 2.114 110.938 108.800 0.040 0.000 2.601 12 G HA2 0.391 4.351 3.960 -0.000 0.000 0.317 12 G HA3 0.391 4.351 3.960 -0.000 0.000 0.317 12 G C 0.475 175.432 174.900 0.095 0.000 1.246 12 G CA 0.139 45.277 45.100 0.064 0.000 1.012 12 G HN 0.526 nan 8.290 nan 0.000 0.494 13 T N -0.367 114.264 114.554 0.128 0.000 2.821 13 T HA -0.075 4.274 4.350 -0.000 0.000 0.267 13 T C 2.237 177.037 174.700 0.166 0.000 1.046 13 T CA 2.101 64.292 62.100 0.152 0.000 1.139 13 T CB -0.217 68.763 68.868 0.187 0.000 0.871 13 T HN 0.646 nan 8.240 nan 0.000 0.454 14 T N -2.359 112.312 114.554 0.196 0.000 2.954 14 T HA 0.309 4.659 4.350 -0.000 0.000 0.252 14 T C -0.235 174.412 174.700 -0.089 0.000 0.983 14 T CA -0.318 61.886 62.100 0.173 0.000 0.941 14 T CB 0.155 69.192 68.868 0.281 0.000 1.141 14 T HN 0.306 nan 8.240 nan 0.000 0.500 15 Y N 1.200 121.571 120.300 0.119 0.000 2.401 15 Y HA 0.622 5.172 4.550 0.000 0.000 0.330 15 Y C -0.524 175.406 175.900 0.050 0.000 1.071 15 Y CA -1.026 57.115 58.100 0.069 0.000 1.049 15 Y CB 2.366 40.852 38.460 0.044 0.000 1.239 15 Y HN -0.029 nan 8.280 nan 0.000 0.437 16 S N 1.853 117.646 115.700 0.156 0.000 2.549 16 S HA 0.601 5.071 4.470 -0.000 0.000 0.297 16 S C -0.847 173.806 174.600 0.087 0.000 1.115 16 S CA -0.616 57.642 58.200 0.097 0.000 1.059 16 S CB 1.621 64.850 63.200 0.048 0.000 1.046 16 S HN 0.745 nan 8.310 nan 0.000 0.506 17 C N 2.545 121.880 119.300 0.058 0.000 2.529 17 C HA 0.887 5.347 4.460 -0.000 0.000 0.329 17 C C -0.433 174.565 174.990 0.013 0.000 1.194 17 C CA -0.300 58.740 59.018 0.037 0.000 1.779 17 C CB 0.943 28.706 27.740 0.038 0.000 2.322 17 C HN 0.713 nan 8.230 nan 0.000 0.500 18 V N 4.517 124.428 119.914 -0.005 0.000 2.612 18 V HA 0.832 4.952 4.120 -0.000 0.000 0.301 18 V C -0.001 176.068 176.094 -0.041 0.000 1.059 18 V CA 0.544 62.833 62.300 -0.018 0.000 0.886 18 V CB 1.398 33.212 31.823 -0.016 0.000 1.007 18 V HN 1.221 nan 8.190 nan 0.000 0.426 19 G N 3.857 112.632 108.800 -0.042 0.000 2.454 19 G HA2 0.702 4.662 3.960 -0.000 0.000 0.329 19 G HA3 0.702 4.662 3.960 -0.000 0.000 0.329 19 G C -1.432 173.437 174.900 -0.051 0.000 1.177 19 G CA -0.585 44.475 45.100 -0.067 0.000 0.951 19 G HN 1.241 nan 8.290 nan 0.000 0.485 20 V N 1.563 121.447 119.914 -0.049 0.000 2.709 20 V HA 0.685 4.805 4.120 -0.000 0.000 0.308 20 V C -1.581 174.535 176.094 0.037 0.000 1.062 20 V CA -1.091 61.215 62.300 0.009 0.000 0.901 20 V CB 1.695 33.543 31.823 0.041 0.000 1.003 20 V HN 0.640 nan 8.190 nan 0.000 0.425 21 F N 7.202 127.093 119.950 -0.099 0.000 2.375 21 F HA 0.628 5.155 4.527 -0.000 0.000 0.362 21 F C 0.140 175.901 175.800 -0.065 0.000 1.129 21 F CA -0.089 57.846 58.000 -0.108 0.000 1.154 21 F CB 0.669 39.599 39.000 -0.117 0.000 1.205 21 F HN 0.660 nan 8.300 nan 0.000 0.513 22 Q N 5.380 124.858 119.800 -0.537 0.000 2.263 22 Q HA 0.361 4.701 4.340 -0.000 0.000 0.262 22 Q C -1.040 174.705 176.000 -0.425 0.000 0.984 22 Q CA -0.911 54.603 55.803 -0.480 0.000 0.813 22 Q CB 1.469 30.096 28.738 -0.185 0.000 1.299 22 Q HN 0.719 nan 8.270 nan 0.000 0.428 23 H N 1.746 120.560 119.070 -0.427 0.000 3.062 23 H HA -0.152 4.404 4.556 0.000 0.000 0.307 23 H C 1.002 176.168 175.328 -0.269 0.000 1.324 23 H CA 0.946 56.833 56.048 -0.268 0.000 1.193 23 H CB -1.450 28.220 29.762 -0.155 0.000 1.378 23 H HN 1.380 nan 8.280 nan 0.000 0.430 24 G N 0.148 108.774 108.800 -0.290 0.000 2.382 24 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.259 24 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.259 24 G C 0.491 175.468 174.900 0.128 0.000 1.009 24 G CA 1.810 46.891 45.100 -0.031 0.000 0.625 24 G HN 0.849 nan 8.290 nan 0.000 0.541 25 K N -0.759 119.617 120.400 -0.040 0.000 2.395 25 K HA 0.790 5.110 4.320 -0.000 0.000 0.245 25 K C -0.492 176.143 176.600 0.058 0.000 1.017 25 K CA -1.018 55.391 56.287 0.204 0.000 0.852 25 K CB 2.331 34.934 32.500 0.171 0.000 1.311 25 K HN 0.166 nan 8.250 nan 0.000 0.452 26 V N 1.685 121.613 119.914 0.023 0.000 2.488 26 V HA 0.142 4.261 4.120 -0.000 0.000 0.277 26 V C -0.218 175.807 176.094 -0.115 0.000 1.046 26 V CA -0.286 61.891 62.300 -0.206 0.000 0.986 26 V CB 0.808 32.041 31.823 -0.983 0.000 0.989 26 V HN 0.816 nan 8.190 nan 0.000 0.475 27 E N 4.475 124.627 120.200 -0.080 0.000 2.227 27 E HA 0.368 4.718 4.350 -0.000 0.000 0.282 27 E C -0.766 175.761 176.600 -0.122 0.000 1.015 27 E CA -0.471 55.883 56.400 -0.076 0.000 0.823 27 E CB 0.858 30.524 29.700 -0.057 0.000 1.081 27 E HN 0.426 nan 8.360 nan 0.000 0.396 28 I N 6.092 126.598 120.570 -0.107 0.000 2.312 28 I HA 0.208 4.378 4.170 -0.000 0.000 0.291 28 I C 0.187 176.186 176.117 -0.197 0.000 1.031 28 I CA -0.463 60.771 61.300 -0.110 0.000 1.293 28 I CB 0.389 38.367 38.000 -0.038 0.000 1.403 28 I HN 0.580 nan 8.210 nan 0.000 0.484 29 I N 5.367 125.798 120.570 -0.232 0.000 2.529 29 I HA 0.277 4.447 4.170 -0.000 0.000 0.284 29 I C 0.883 176.896 176.117 -0.173 0.000 1.082 29 I CA -0.134 60.971 61.300 -0.326 0.000 1.406 29 I CB 0.920 38.754 38.000 -0.278 0.000 1.405 29 I HN 0.627 nan 8.210 nan 0.000 0.548 30 A N 5.386 128.112 122.820 -0.158 0.000 2.293 30 A HA 0.501 4.821 4.320 -0.000 0.000 0.302 30 A C -0.178 177.388 177.584 -0.030 0.000 1.119 30 A CA -0.707 51.290 52.037 -0.068 0.000 0.823 30 A CB 0.421 19.392 19.000 -0.048 0.000 1.097 30 A HN 0.826 nan 8.150 nan 0.000 0.491 31 N N 0.181 118.875 118.700 -0.011 0.000 2.434 31 N HA 0.164 4.904 4.740 -0.000 0.000 0.266 31 N C -0.189 175.325 175.510 0.007 0.000 1.223 31 N CA -0.352 52.699 53.050 0.001 0.000 0.972 31 N CB 0.291 38.779 38.487 0.002 0.000 1.207 31 N HN 0.546 nan 8.380 nan 0.000 0.525 32 D N -1.389 119.017 120.400 0.009 0.000 2.370 32 D HA -0.094 4.546 4.640 -0.000 0.000 0.256 32 D C -0.044 176.259 176.300 0.005 0.000 1.197 32 D CA 0.488 54.494 54.000 0.011 0.000 0.922 32 D CB -0.211 40.595 40.800 0.010 0.000 0.911 32 D HN 0.483 nan 8.370 nan 0.000 0.517 33 Q N -1.142 118.659 119.800 0.003 0.000 2.103 33 Q HA 0.241 4.581 4.340 -0.000 0.000 0.219 33 Q C 1.208 177.207 176.000 -0.001 0.000 0.784 33 Q CA 0.391 56.193 55.803 -0.001 0.000 1.014 33 Q CB 1.386 30.122 28.738 -0.004 0.000 1.183 33 Q HN 0.466 nan 8.270 nan 0.000 0.469 34 G N 1.629 110.429 108.800 0.000 0.000 2.217 34 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.246 34 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.246 34 G C 0.188 175.083 174.900 -0.009 0.000 0.990 34 G CA -0.182 44.916 45.100 -0.003 0.000 0.627 34 G HN 0.246 nan 8.290 nan 0.000 0.522 35 N N 0.928 119.625 118.700 -0.005 0.000 2.408 35 N HA 0.327 5.067 4.740 -0.000 0.000 0.257 35 N C 1.561 177.067 175.510 -0.006 0.000 1.064 35 N CA -0.088 52.960 53.050 -0.004 0.000 0.952 35 N CB 0.898 39.395 38.487 0.016 0.000 1.093 35 N HN 0.446 nan 8.380 nan 0.000 0.490 36 R N 0.372 120.861 120.500 -0.018 0.000 2.082 36 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 36 R C 0.936 177.237 176.300 0.001 0.000 1.136 36 R CA 1.225 57.311 56.100 -0.023 0.000 0.935 36 R CB -0.560 29.722 30.300 -0.030 0.000 0.842 36 R HN 0.596 nan 8.270 nan 0.000 0.430 37 T N -0.258 114.305 114.554 0.015 0.000 2.897 37 T HA 0.248 4.598 4.350 -0.000 0.000 0.294 37 T C -0.077 174.727 174.700 0.172 0.000 1.004 37 T CA -0.620 61.529 62.100 0.083 0.000 1.106 37 T CB 1.791 70.695 68.868 0.059 0.000 0.949 37 T HN -0.044 nan 8.240 nan 0.000 0.520 38 T N 5.312 119.980 114.554 0.189 0.000 2.807 38 T HA 0.522 4.872 4.350 -0.000 0.000 0.279 38 T C -2.718 172.018 174.700 0.060 0.000 0.993 38 T CA -1.323 60.856 62.100 0.131 0.000 0.970 38 T CB 1.574 70.467 68.868 0.042 0.000 0.950 38 T HN 0.456 nan 8.240 nan 0.000 0.441 39 P HA 0.211 nan 4.420 nan 0.000 0.271 39 P C -0.191 177.022 177.300 -0.146 0.000 1.216 39 P CA -0.327 62.448 63.100 -0.541 0.000 0.771 39 P CB 0.372 31.613 31.700 -0.764 0.000 0.864 40 S N 1.983 117.679 115.700 -0.006 0.000 3.544 40 S HA 0.143 4.613 4.470 -0.000 0.000 0.227 40 S C -0.430 174.286 174.600 0.193 0.000 1.387 40 S CA 0.158 58.410 58.200 0.088 0.000 1.182 40 S CB -1.278 61.955 63.200 0.056 0.000 1.243 40 S HN 0.298 nan 8.310 nan 0.000 0.467 41 Y N 0.293 120.502 120.300 -0.152 0.000 2.364 41 Y HA 0.535 5.085 4.550 0.000 0.000 0.340 41 Y C 0.017 175.801 175.900 -0.193 0.000 0.975 41 Y CA -1.574 56.446 58.100 -0.133 0.000 1.089 41 Y CB 1.137 39.514 38.460 -0.139 0.000 1.192 41 Y HN -0.050 nan 8.280 nan 0.000 0.454 42 V N 2.542 122.367 119.914 -0.149 0.000 2.495 42 V HA 0.869 4.989 4.120 -0.000 0.000 0.298 42 V C -0.416 175.404 176.094 -0.455 0.000 1.031 42 V CA -1.067 61.011 62.300 -0.371 0.000 0.871 42 V CB 1.472 32.980 31.823 -0.524 0.000 0.988 42 V HN 0.845 nan 8.190 nan 0.000 0.432 43 A N 4.723 127.241 122.820 -0.503 0.000 2.332 43 A HA 0.863 5.183 4.320 -0.000 0.000 0.300 43 A C -0.957 176.395 177.584 -0.386 0.000 1.153 43 A CA -0.386 51.464 52.037 -0.311 0.000 0.764 43 A CB 0.481 19.436 19.000 -0.076 0.000 1.174 43 A HN 0.620 nan 8.150 nan 0.000 0.467 44 F N 1.823 121.768 119.950 -0.009 0.000 2.394 44 F HA 0.622 5.149 4.527 0.000 0.000 0.340 44 F C 1.007 176.908 175.800 0.169 0.000 1.105 44 F CA 0.172 58.223 58.000 0.085 0.000 1.124 44 F CB 2.075 41.146 39.000 0.117 0.000 1.145 44 F HN 0.537 nan 8.300 nan 0.000 0.505 45 T N -0.378 114.416 114.554 0.400 0.000 3.395 45 T HA 0.233 4.583 4.350 -0.000 0.000 0.330 45 T C -0.179 174.637 174.700 0.193 0.000 1.076 45 T CA -0.967 61.281 62.100 0.246 0.000 1.070 45 T CB 1.470 70.424 68.868 0.144 0.000 1.119 45 T HN 0.736 nan 8.240 nan 0.000 0.462 46 D N 2.735 123.194 120.400 0.098 0.000 3.508 46 D HA -0.394 4.246 4.640 -0.000 0.000 0.499 46 D C 1.749 178.036 176.300 -0.022 0.000 0.539 46 D CA 2.934 56.939 54.000 0.009 0.000 1.378 46 D CB -1.752 39.064 40.800 0.027 0.000 0.364 46 D HN 0.752 nan 8.370 nan 0.000 0.248 47 T N 1.141 115.711 114.554 0.027 0.000 2.486 47 T HA -0.191 4.159 4.350 -0.000 0.000 0.257 47 T C 1.204 175.950 174.700 0.077 0.000 1.175 47 T CA 2.299 64.420 62.100 0.035 0.000 1.207 47 T CB -0.266 68.630 68.868 0.046 0.000 0.864 47 T HN 0.713 nan 8.240 nan 0.000 0.405 48 E N 1.513 121.810 120.200 0.162 0.000 2.442 48 E HA 0.333 4.683 4.350 -0.000 0.000 0.271 48 E C -0.942 175.844 176.600 0.309 0.000 1.002 48 E CA -1.106 55.471 56.400 0.295 0.000 0.864 48 E CB 1.308 31.100 29.700 0.154 0.000 1.573 48 E HN 0.550 nan 8.360 nan 0.000 0.456 49 R N 0.527 121.110 120.500 0.138 0.000 2.607 49 R HA 0.731 5.071 4.340 -0.000 0.000 0.261 49 R C -0.325 175.862 176.300 -0.189 0.000 1.051 49 R CA -0.908 55.083 56.100 -0.181 0.000 1.110 49 R CB 0.626 30.585 30.300 -0.569 0.000 1.158 49 R HN 0.428 nan 8.270 nan 0.000 0.543 50 L N 2.148 123.199 121.223 -0.286 0.000 2.476 50 L HA 0.517 4.857 4.340 -0.000 0.000 0.269 50 L C -0.817 175.920 176.870 -0.222 0.000 0.965 50 L CA -0.758 53.968 54.840 -0.191 0.000 0.845 50 L CB 2.054 44.039 42.059 -0.123 0.000 1.259 50 L HN 0.577 nan 8.230 nan 0.000 0.403 51 I N 2.235 122.706 120.570 -0.165 0.000 2.433 51 I HA 0.735 4.905 4.170 -0.000 0.000 0.292 51 I C 0.864 176.925 176.117 -0.095 0.000 1.001 51 I CA -0.338 60.875 61.300 -0.145 0.000 1.119 51 I CB 1.719 39.633 38.000 -0.143 0.000 1.289 51 I HN 0.835 nan 8.210 nan 0.000 0.438 52 G N 5.141 113.894 108.800 -0.077 0.000 2.520 52 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.248 52 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.248 52 G C 0.426 175.251 174.900 -0.126 0.000 1.161 52 G CA 0.269 45.318 45.100 -0.085 0.000 0.946 52 G HN 0.563 nan 8.290 nan 0.000 0.565 53 D N 0.922 121.261 120.400 -0.101 0.000 2.117 53 D HA -0.011 4.629 4.640 -0.000 0.000 0.197 53 D C 2.864 179.108 176.300 -0.093 0.000 0.987 53 D CA 2.264 56.202 54.000 -0.104 0.000 0.829 53 D CB -0.715 40.054 40.800 -0.053 0.000 0.961 53 D HN 0.812 nan 8.370 nan 0.000 0.460 54 A N 1.494 124.272 122.820 -0.070 0.000 1.892 54 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 54 A C 2.374 179.921 177.584 -0.062 0.000 1.188 54 A CA 2.771 54.773 52.037 -0.058 0.000 0.631 54 A CB -0.811 18.157 19.000 -0.053 0.000 0.822 54 A HN 0.276 nan 8.150 nan 0.000 0.447 55 A N -0.476 122.299 122.820 -0.074 0.000 1.855 55 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 55 A C 2.143 179.705 177.584 -0.037 0.000 1.191 55 A CA 2.007 54.016 52.037 -0.048 0.000 0.613 55 A CB -0.508 18.471 19.000 -0.036 0.000 0.829 55 A HN 0.541 nan 8.150 nan 0.000 0.442 56 K N -0.042 120.266 120.400 -0.152 0.000 2.360 56 K HA -0.114 4.206 4.320 -0.000 0.000 0.201 56 K C 1.603 178.111 176.600 -0.154 0.000 1.046 56 K CA 1.320 57.432 56.287 -0.291 0.000 0.945 56 K CB -0.323 31.731 32.500 -0.743 0.000 0.750 56 K HN 0.670 nan 8.250 nan 0.000 0.464 57 N N 0.343 118.983 118.700 -0.099 0.000 2.106 57 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 57 N C 1.163 176.660 175.510 -0.022 0.000 1.029 57 N CA 1.247 54.264 53.050 -0.055 0.000 0.848 57 N CB 0.074 38.536 38.487 -0.042 0.000 1.007 57 N HN 0.323 nan 8.380 nan 0.000 0.423 58 Q N 0.618 120.414 119.800 -0.008 0.000 2.246 58 Q HA 0.240 4.580 4.340 -0.000 0.000 0.202 58 Q C 0.190 176.217 176.000 0.045 0.000 0.883 58 Q CA -0.087 55.727 55.803 0.018 0.000 0.952 58 Q CB 0.047 28.797 28.738 0.020 0.000 1.078 58 Q HN 0.009 nan 8.270 nan 0.000 0.493 59 V N 0.893 120.838 119.914 0.052 0.000 2.999 59 V HA 0.281 4.401 4.120 -0.000 0.000 0.307 59 V C 0.918 177.055 176.094 0.071 0.000 1.084 59 V CA 1.013 63.367 62.300 0.090 0.000 1.155 59 V CB 0.386 32.279 31.823 0.116 0.000 0.975 59 V HN 0.765 nan 8.190 nan 0.000 0.490 60 A N 4.375 127.250 122.820 0.092 0.000 2.952 60 A HA -0.233 4.087 4.320 -0.000 0.000 0.252 60 A C 0.615 178.239 177.584 0.067 0.000 1.323 60 A CA 1.840 53.923 52.037 0.077 0.000 0.957 60 A CB -2.082 16.953 19.000 0.057 0.000 1.130 60 A HN 1.153 nan 8.150 nan 0.000 0.799 61 M N -2.658 116.986 119.600 0.073 0.000 2.439 61 M HA 0.280 4.760 4.480 -0.000 0.000 0.435 61 M C 0.412 176.760 176.300 0.079 0.000 1.072 61 M CA 0.458 55.797 55.300 0.065 0.000 0.953 61 M CB 0.797 33.427 32.600 0.050 0.000 1.896 61 M HN 0.255 nan 8.290 nan 0.000 0.632 62 N N -0.656 118.104 118.700 0.100 0.000 2.170 62 N HA 0.136 4.876 4.740 -0.000 0.000 0.230 62 N C -2.189 173.418 175.510 0.161 0.000 1.402 62 N CA -0.385 52.739 53.050 0.123 0.000 0.830 62 N CB 0.637 39.194 38.487 0.117 0.000 1.259 62 N HN -0.072 nan 8.380 nan 0.000 0.532 63 P HA -0.168 nan 4.420 nan 0.000 0.218 63 P C 0.761 178.234 177.300 0.288 0.000 1.146 63 P CA 1.541 64.778 63.100 0.229 0.000 0.820 63 P CB -0.241 31.576 31.700 0.195 0.000 0.778 64 T N -5.289 109.404 114.554 0.232 0.000 3.235 64 T HA 0.217 4.567 4.350 -0.000 0.000 0.251 64 T C 0.965 175.815 174.700 0.250 0.000 1.060 64 T CA -0.228 62.018 62.100 0.245 0.000 0.949 64 T CB -0.563 68.406 68.868 0.169 0.000 1.020 64 T HN 0.098 nan 8.240 nan 0.000 0.564 65 N N -0.239 118.609 118.700 0.246 0.000 1.885 65 N HA 0.031 4.771 4.740 -0.000 0.000 0.229 65 N C -0.656 174.993 175.510 0.233 0.000 1.411 65 N CA -0.030 53.164 53.050 0.240 0.000 0.790 65 N CB 1.059 39.687 38.487 0.234 0.000 1.064 65 N HN 0.247 nan 8.380 nan 0.000 0.492 66 T N 2.359 117.023 114.554 0.182 0.000 2.794 66 T HA 0.345 4.695 4.350 -0.000 0.000 0.304 66 T C 0.481 175.202 174.700 0.036 0.000 0.973 66 T CA -0.161 62.011 62.100 0.120 0.000 0.972 66 T CB 1.486 70.468 68.868 0.188 0.000 0.952 66 T HN -0.211 nan 8.240 nan 0.000 0.509 67 V N 5.620 125.392 119.914 -0.237 0.000 2.649 67 V HA 0.667 4.787 4.120 -0.000 0.000 0.292 67 V C -0.037 175.771 176.094 -0.477 0.000 1.055 67 V CA -0.395 61.442 62.300 -0.772 0.000 1.023 67 V CB 0.076 31.478 31.823 -0.702 0.000 0.992 67 V HN 0.854 nan 8.190 nan 0.000 0.480 68 F N -0.292 119.206 119.950 -0.753 0.000 2.789 68 F HA 0.651 5.178 4.527 0.000 0.000 0.319 68 F C 0.025 175.542 175.800 -0.471 0.000 1.168 68 F CA -1.290 56.300 58.000 -0.685 0.000 0.934 68 F CB 0.906 39.227 39.000 -1.132 0.000 1.375 68 F HN 0.418 nan 8.300 nan 0.000 0.480 69 D N -0.286 120.020 120.400 -0.157 0.000 2.955 69 D HA -0.219 4.421 4.640 -0.000 0.000 0.226 69 D C 1.317 177.440 176.300 -0.294 0.000 1.178 69 D CA 1.178 55.101 54.000 -0.128 0.000 0.808 69 D CB -1.211 39.579 40.800 -0.017 0.000 1.099 69 D HN 0.928 nan 8.370 nan 0.000 0.421 70 A N 0.018 122.653 122.820 -0.307 0.000 2.076 70 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 70 A C 2.041 179.576 177.584 -0.083 0.000 1.160 70 A CA 1.917 53.805 52.037 -0.250 0.000 0.653 70 A CB -0.301 18.579 19.000 -0.199 0.000 0.801 70 A HN 0.357 nan 8.150 nan 0.000 0.455 71 K N -0.128 120.273 120.400 0.001 0.000 2.147 71 K HA -0.086 4.233 4.320 -0.000 0.000 0.205 71 K C 1.771 178.476 176.600 0.176 0.000 1.049 71 K CA 0.992 57.352 56.287 0.122 0.000 0.936 71 K CB -0.152 32.437 32.500 0.148 0.000 0.722 71 K HN 0.436 nan 8.250 nan 0.000 0.446 72 R N 0.419 121.004 120.500 0.142 0.000 2.357 72 R HA -0.063 4.277 4.340 -0.000 0.000 0.202 72 R C 0.486 176.892 176.300 0.176 0.000 1.047 72 R CA 0.648 56.879 56.100 0.220 0.000 1.034 72 R CB 0.024 30.545 30.300 0.369 0.000 0.875 72 R HN 0.207 nan 8.270 nan 0.000 0.473 73 L N -4.252 117.017 121.223 0.078 0.000 3.902 73 L HA 0.353 4.693 4.340 -0.000 0.000 0.375 73 L C -0.044 176.830 176.870 0.006 0.000 1.252 73 L CA -0.187 54.681 54.840 0.048 0.000 1.221 73 L CB -0.124 41.978 42.059 0.072 0.000 1.484 73 L HN -0.132 nan 8.230 nan 0.000 0.620 74 I N 2.730 123.303 120.570 0.005 0.000 2.648 74 I HA 0.444 4.614 4.170 -0.000 0.000 0.284 74 I C 1.345 177.432 176.117 -0.050 0.000 1.153 74 I CA 1.206 62.511 61.300 0.007 0.000 1.426 74 I CB 0.684 38.720 38.000 0.060 0.000 1.381 74 I HN 0.617 nan 8.210 nan 0.000 0.571 75 G N 7.124 115.909 108.800 -0.025 0.000 2.372 75 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.290 75 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.290 75 G C -0.058 174.806 174.900 -0.060 0.000 0.965 75 G CA 0.165 45.238 45.100 -0.046 0.000 1.263 75 G HN 0.788 nan 8.290 nan 0.000 0.498 76 R N -1.079 119.410 120.500 -0.018 0.000 2.752 76 R HA 0.474 4.814 4.340 -0.000 0.000 0.271 76 R C 0.148 176.471 176.300 0.039 0.000 1.026 76 R CA -1.142 54.954 56.100 -0.007 0.000 0.901 76 R CB 1.346 31.635 30.300 -0.017 0.000 1.243 76 R HN 0.512 nan 8.270 nan 0.000 0.463 77 R N 0.567 121.098 120.500 0.052 0.000 2.349 77 R HA 0.204 4.544 4.340 -0.000 0.000 0.299 77 R C 0.789 177.186 176.300 0.160 0.000 1.027 77 R CA -0.571 55.590 56.100 0.101 0.000 0.958 77 R CB 0.457 30.806 30.300 0.080 0.000 1.047 77 R HN 0.499 nan 8.270 nan 0.000 0.468 78 F N 1.991 121.962 119.950 0.035 0.000 2.063 78 F HA -0.218 4.309 4.527 0.000 0.000 0.298 78 F C 0.570 176.381 175.800 0.019 0.000 1.109 78 F CA 1.736 59.757 58.000 0.035 0.000 1.212 78 F CB 0.001 39.020 39.000 0.031 0.000 0.973 78 F HN 0.593 nan 8.300 nan 0.000 0.480 79 D N 1.677 122.342 120.400 0.441 0.000 2.713 79 D HA 0.045 4.685 4.640 -0.000 0.000 0.229 79 D C -0.449 175.932 176.300 0.136 0.000 1.136 79 D CA 0.128 54.283 54.000 0.258 0.000 1.010 79 D CB -0.810 40.058 40.800 0.112 0.000 1.084 79 D HN 0.314 nan 8.370 nan 0.000 0.495 80 D N -0.377 120.092 120.400 0.114 0.000 2.217 80 D HA 0.299 4.939 4.640 -0.000 0.000 0.248 80 D C 1.059 177.380 176.300 0.036 0.000 1.008 80 D CA -0.644 53.390 54.000 0.057 0.000 0.914 80 D CB 2.048 42.872 40.800 0.040 0.000 1.182 80 D HN 0.143 nan 8.370 nan 0.000 0.451 81 A N 2.438 125.271 122.820 0.021 0.000 1.873 81 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 81 A C 2.054 179.639 177.584 0.001 0.000 1.193 81 A CA 2.715 54.757 52.037 0.010 0.000 0.629 81 A CB -0.858 18.145 19.000 0.004 0.000 0.826 81 A HN 0.523 nan 8.150 nan 0.000 0.447 82 V N -3.062 116.853 119.914 0.002 0.000 2.878 82 V HA -0.006 4.114 4.120 -0.000 0.000 0.250 82 V C 2.112 178.199 176.094 -0.013 0.000 1.075 82 V CA 1.221 63.521 62.300 0.001 0.000 1.096 82 V CB -0.761 31.069 31.823 0.012 0.000 0.724 82 V HN 0.175 nan 8.190 nan 0.000 0.467 83 V N 0.170 120.078 119.914 -0.009 0.000 2.759 83 V HA -0.148 3.972 4.120 -0.000 0.000 0.256 83 V C 2.826 178.847 176.094 -0.122 0.000 1.080 83 V CA 1.634 63.911 62.300 -0.039 0.000 1.101 83 V CB -0.603 31.204 31.823 -0.026 0.000 0.698 83 V HN 0.471 nan 8.190 nan 0.000 0.477 84 Q N 0.219 119.977 119.800 -0.071 0.000 2.016 84 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 84 Q C 2.593 178.509 176.000 -0.139 0.000 0.978 84 Q CA 2.026 57.786 55.803 -0.071 0.000 0.833 84 Q CB -0.781 27.952 28.738 -0.009 0.000 0.895 84 Q HN 0.630 nan 8.270 nan 0.000 0.427 85 S N 1.557 117.186 115.700 -0.118 0.000 2.383 85 S HA -0.154 4.316 4.470 -0.000 0.000 0.229 85 S C 1.427 175.864 174.600 -0.273 0.000 1.030 85 S CA 1.449 59.566 58.200 -0.138 0.000 1.002 85 S CB -0.218 62.944 63.200 -0.064 0.000 0.829 85 S HN 0.329 nan 8.310 nan 0.000 0.467 86 D N 1.145 121.320 120.400 -0.374 0.000 2.117 86 D HA -0.007 4.633 4.640 -0.000 0.000 0.198 86 D C 1.694 177.152 176.300 -1.404 0.000 0.982 86 D CA 0.610 54.118 54.000 -0.820 0.000 0.828 86 D CB -0.384 40.029 40.800 -0.644 0.000 0.967 86 D HN 0.282 nan 8.370 nan 0.000 0.464 87 M N 0.683 119.736 119.600 -0.912 0.000 2.610 87 M HA -0.209 4.271 4.480 -0.000 0.000 0.257 87 M C 1.773 177.632 176.300 -0.734 0.000 1.070 87 M CA 1.092 55.931 55.300 -0.769 0.000 1.047 87 M CB 0.159 32.528 32.600 -0.386 0.000 1.386 87 M HN -0.142 nan 8.290 nan 0.000 0.493 88 K N 0.299 120.240 120.400 -0.765 0.000 1.984 88 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 88 K C 1.680 178.032 176.600 -0.414 0.000 1.046 88 K CA 2.137 58.139 56.287 -0.475 0.000 0.934 88 K CB -0.534 31.788 32.500 -0.297 0.000 0.717 88 K HN 0.596 nan 8.250 nan 0.000 0.438 89 H N -0.599 118.196 119.070 -0.458 0.000 2.284 89 H HA -0.085 4.471 4.556 0.000 0.000 0.304 89 H C 0.527 175.754 175.328 -0.167 0.000 1.069 89 H CA 0.173 56.070 56.048 -0.252 0.000 1.327 89 H CB -1.409 28.271 29.762 -0.136 0.000 1.387 89 H HN 0.180 nan 8.280 nan 0.000 0.498 90 W N 3.621 124.673 121.300 -0.414 0.000 2.784 90 W HA 0.057 4.717 4.660 -0.000 0.000 0.397 90 W C -1.992 174.117 176.519 -0.684 0.000 1.158 90 W CA -1.408 55.440 57.345 -0.829 0.000 1.220 90 W CB -1.201 27.199 29.460 -1.766 0.000 1.310 90 W HN 0.321 nan 8.180 nan 0.000 0.596 91 P HA -0.086 nan 4.420 nan 0.000 0.274 91 P C -0.427 176.973 177.300 0.168 0.000 1.370 91 P CA 0.765 63.930 63.100 0.109 0.000 0.760 91 P CB -0.548 31.298 31.700 0.243 0.000 1.308 92 F N -3.806 116.216 119.950 0.120 0.000 2.579 92 F HA 0.649 5.176 4.527 -0.000 0.000 0.324 92 F C 0.107 175.940 175.800 0.055 0.000 1.058 92 F CA -2.290 55.754 58.000 0.073 0.000 0.944 92 F CB 0.656 39.679 39.000 0.039 0.000 1.245 92 F HN -0.408 nan 8.300 nan 0.000 0.477 93 M N 2.188 121.927 119.600 0.231 0.000 2.217 93 M HA 0.415 4.895 4.480 -0.000 0.000 0.354 93 M C -0.974 175.413 176.300 0.146 0.000 1.225 93 M CA -0.307 55.065 55.300 0.121 0.000 1.137 93 M CB 1.206 33.860 32.600 0.089 0.000 1.576 93 M HN 0.503 nan 8.290 nan 0.000 0.461 94 V N 5.726 125.679 119.914 0.066 0.000 2.289 94 V HA 0.281 4.401 4.120 -0.000 0.000 0.272 94 V C 0.189 176.311 176.094 0.048 0.000 1.026 94 V CA -0.861 61.457 62.300 0.030 0.000 0.807 94 V CB 0.214 32.014 31.823 -0.038 0.000 1.044 94 V HN 0.768 nan 8.190 nan 0.000 0.443 95 V N 2.037 122.014 119.914 0.105 0.000 3.653 95 V HA 0.528 4.648 4.120 -0.000 0.000 0.282 95 V C 0.040 176.389 176.094 0.425 0.000 0.993 95 V CA -0.438 61.996 62.300 0.223 0.000 0.986 95 V CB 1.030 32.904 31.823 0.085 0.000 1.249 95 V HN 0.804 nan 8.190 nan 0.000 0.423 96 N N -0.648 118.256 118.700 0.340 0.000 2.352 96 N HA 0.339 5.079 4.740 -0.000 0.000 0.291 96 N C -1.678 173.901 175.510 0.115 0.000 1.040 96 N CA -0.487 52.754 53.050 0.319 0.000 0.864 96 N CB 1.622 40.097 38.487 -0.020 0.000 1.440 96 N HN 0.875 nan 8.380 nan 0.000 0.483 97 D N 3.186 123.661 120.400 0.125 0.000 2.517 97 D HA 0.283 4.923 4.640 -0.000 0.000 0.301 97 D C -0.713 175.651 176.300 0.108 0.000 1.202 97 D CA 0.052 54.104 54.000 0.088 0.000 0.910 97 D CB 0.567 41.417 40.800 0.082 0.000 1.021 97 D HN 0.857 nan 8.370 nan 0.000 0.499 98 A N 1.248 124.103 122.820 0.058 0.000 2.514 98 A HA 0.059 4.379 4.320 -0.000 0.000 0.290 98 A C 1.373 178.992 177.584 0.059 0.000 1.435 98 A CA 1.252 53.313 52.037 0.041 0.000 0.728 98 A CB -1.788 17.236 19.000 0.039 0.000 1.128 98 A HN 1.109 nan 8.150 nan 0.000 0.394 99 G N -0.249 108.583 108.800 0.055 0.000 2.284 99 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.230 99 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.230 99 G C 0.227 175.212 174.900 0.143 0.000 1.021 99 G CA 0.915 46.057 45.100 0.070 0.000 0.619 99 G HN 2.230 nan 8.290 nan 0.000 0.510 100 R N 0.323 120.934 120.500 0.184 0.000 2.902 100 R HA 0.769 5.109 4.340 -0.000 0.000 0.258 100 R C -3.264 173.203 176.300 0.278 0.000 1.071 100 R CA -2.044 54.184 56.100 0.212 0.000 1.024 100 R CB 1.800 32.213 30.300 0.187 0.000 1.184 100 R HN 0.155 nan 8.270 nan 0.000 0.492 101 P HA 0.385 nan 4.420 nan 0.000 0.282 101 P C -1.591 175.773 177.300 0.107 0.000 1.259 101 P CA -0.802 62.357 63.100 0.099 0.000 0.826 101 P CB 1.083 32.777 31.700 -0.011 0.000 1.064 102 K N 0.622 121.032 120.400 0.017 0.000 2.570 102 K HA 0.435 4.754 4.320 -0.000 0.000 0.256 102 K C -1.671 174.891 176.600 -0.063 0.000 0.939 102 K CA -0.628 55.600 56.287 -0.098 0.000 0.833 102 K CB 1.540 33.881 32.500 -0.264 0.000 1.318 102 K HN 0.107 nan 8.250 nan 0.000 0.433 103 V N 3.247 123.124 119.914 -0.060 0.000 2.617 103 V HA 0.441 4.561 4.120 -0.000 0.000 0.298 103 V C -0.329 175.737 176.094 -0.046 0.000 1.048 103 V CA -0.562 61.741 62.300 0.004 0.000 0.964 103 V CB 1.572 33.387 31.823 -0.013 0.000 1.004 103 V HN 0.743 nan 8.190 nan 0.000 0.466 104 Q N 2.056 121.859 119.800 0.004 0.000 2.347 104 Q HA 0.759 5.099 4.340 -0.000 0.000 0.271 104 Q C -1.415 174.568 176.000 -0.028 0.000 1.064 104 Q CA -0.453 55.318 55.803 -0.053 0.000 0.800 104 Q CB 2.405 31.124 28.738 -0.032 0.000 1.304 104 Q HN 0.745 nan 8.270 nan 0.000 0.438 105 V N -0.057 119.799 119.914 -0.096 0.000 3.103 105 V HA 0.498 4.618 4.120 -0.000 0.000 0.311 105 V C -0.218 175.869 176.094 -0.012 0.000 1.322 105 V CA -0.663 61.595 62.300 -0.070 0.000 1.063 105 V CB 1.635 33.288 31.823 -0.282 0.000 1.090 105 V HN 0.960 nan 8.190 nan 0.000 0.462 106 E N -0.456 119.788 120.200 0.074 0.000 2.496 106 E HA 0.173 4.523 4.350 -0.000 0.000 0.200 106 E C -0.281 176.428 176.600 0.182 0.000 1.016 106 E CA -0.558 55.908 56.400 0.109 0.000 0.962 106 E CB 0.210 29.984 29.700 0.123 0.000 1.071 106 E HN 0.656 nan 8.360 nan 0.000 0.457 107 Y N 3.333 123.673 120.300 0.067 0.000 2.802 107 Y HA -0.052 4.498 4.550 -0.000 0.000 0.351 107 Y C 0.108 176.076 175.900 0.113 0.000 1.237 107 Y CA 0.313 58.516 58.100 0.171 0.000 1.599 107 Y CB -0.243 38.364 38.460 0.244 0.000 1.214 107 Y HN 0.231 nan 8.280 nan 0.000 0.520 108 K N 3.839 124.146 120.400 -0.156 0.000 3.399 108 K HA -0.188 4.132 4.320 -0.000 0.000 0.298 108 K C 0.896 177.447 176.600 -0.082 0.000 1.326 108 K CA 0.531 56.678 56.287 -0.233 0.000 0.874 108 K CB -1.728 30.513 32.500 -0.432 0.000 1.403 108 K HN 1.157 nan 8.250 nan 0.000 0.492 109 G N 0.047 108.843 108.800 -0.007 0.000 2.345 109 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.218 109 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.218 109 G C 0.358 175.266 174.900 0.014 0.000 1.058 109 G CA 0.635 45.741 45.100 0.010 0.000 0.632 109 G HN 0.484 nan 8.290 nan 0.000 0.508 110 E N 0.653 120.853 120.200 0.000 0.000 3.491 110 E HA 0.582 4.932 4.350 -0.000 0.000 0.337 110 E C -0.435 176.164 176.600 -0.002 0.000 0.545 110 E CA 0.319 56.717 56.400 -0.003 0.000 2.130 110 E CB -0.043 29.647 29.700 -0.017 0.000 2.087 110 E HN 0.178 nan 8.360 nan 0.000 0.434 111 T N 0.653 115.194 114.554 -0.022 0.000 2.829 111 T HA 0.558 4.908 4.350 -0.000 0.000 0.280 111 T C -0.499 174.154 174.700 -0.080 0.000 0.999 111 T CA -0.688 61.386 62.100 -0.044 0.000 0.983 111 T CB 1.140 69.981 68.868 -0.046 0.000 0.968 111 T HN 0.170 nan 8.240 nan 0.000 0.446 112 K N 1.362 121.682 120.400 -0.133 0.000 2.555 112 K HA 0.665 4.985 4.320 -0.000 0.000 0.279 112 K C -1.181 175.184 176.600 -0.392 0.000 0.986 112 K CA -0.800 55.321 56.287 -0.277 0.000 0.880 112 K CB 2.297 34.632 32.500 -0.274 0.000 1.474 112 K HN 0.716 nan 8.250 nan 0.000 0.433 113 S N 0.779 116.124 115.700 -0.592 0.000 2.548 113 S HA 0.762 5.232 4.470 -0.000 0.000 0.276 113 S C -1.238 172.922 174.600 -0.734 0.000 1.129 113 S CA -0.761 57.130 58.200 -0.515 0.000 0.931 113 S CB 0.619 63.627 63.200 -0.319 0.000 1.068 113 S HN 0.347 nan 8.310 nan 0.000 0.480 114 F N 1.601 121.373 119.950 -0.297 0.000 2.546 114 F HA 0.580 5.107 4.527 0.000 0.000 0.320 114 F C -0.160 175.487 175.800 -0.255 0.000 1.076 114 F CA -0.997 56.863 58.000 -0.233 0.000 0.928 114 F CB 1.081 40.001 39.000 -0.134 0.000 1.189 114 F HN 0.590 nan 8.300 nan 0.000 0.465 115 Y N 2.380 122.761 120.300 0.135 0.000 2.330 115 Y HA 0.142 4.692 4.550 -0.000 0.000 0.341 115 Y C -1.337 174.593 175.900 0.050 0.000 1.278 115 Y CA -1.273 56.867 58.100 0.067 0.000 1.453 115 Y CB -0.148 38.343 38.460 0.051 0.000 1.342 115 Y HN 0.382 nan 8.280 nan 0.000 0.590 116 P HA -0.217 nan 4.420 nan 0.000 0.214 116 P C 0.867 178.210 177.300 0.072 0.000 1.169 116 P CA 2.178 65.317 63.100 0.065 0.000 0.908 116 P CB 0.199 31.929 31.700 0.051 0.000 0.791 117 E N -0.213 120.044 120.200 0.096 0.000 2.219 117 E HA -0.215 4.135 4.350 -0.000 0.000 0.198 117 E C 1.872 178.515 176.600 0.071 0.000 0.998 117 E CA 1.239 57.679 56.400 0.066 0.000 0.818 117 E CB -0.771 28.954 29.700 0.042 0.000 0.741 117 E HN 0.483 nan 8.360 nan 0.000 0.477 118 E N 0.250 120.526 120.200 0.126 0.000 2.051 118 E HA -0.090 4.260 4.350 -0.000 0.000 0.189 118 E C 2.166 178.770 176.600 0.006 0.000 0.979 118 E CA 0.959 57.426 56.400 0.111 0.000 0.803 118 E CB 0.028 29.883 29.700 0.258 0.000 0.761 118 E HN 0.087 nan 8.360 nan 0.000 0.451 119 V N 1.103 121.014 119.914 -0.005 0.000 2.233 119 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 119 V C 2.353 178.400 176.094 -0.078 0.000 1.050 119 V CA 1.970 64.222 62.300 -0.080 0.000 1.010 119 V CB -0.558 31.206 31.823 -0.099 0.000 0.637 119 V HN 0.201 nan 8.190 nan 0.000 0.444 120 S N 0.106 115.780 115.700 -0.042 0.000 2.400 120 S HA -0.220 4.250 4.470 -0.000 0.000 0.232 120 S C 2.249 176.834 174.600 -0.025 0.000 1.025 120 S CA 1.817 60.000 58.200 -0.027 0.000 0.993 120 S CB -0.386 62.816 63.200 0.004 0.000 0.808 120 S HN 0.817 nan 8.310 nan 0.000 0.478 121 S N 2.201 117.890 115.700 -0.018 0.000 2.387 121 S HA -0.075 4.395 4.470 -0.000 0.000 0.226 121 S C 1.913 176.489 174.600 -0.040 0.000 1.026 121 S CA 1.207 59.397 58.200 -0.017 0.000 0.972 121 S CB -0.511 62.690 63.200 0.001 0.000 0.814 121 S HN 0.717 nan 8.310 nan 0.000 0.477 122 M N 0.182 119.738 119.600 -0.072 0.000 2.618 122 M HA 0.240 4.720 4.480 -0.000 0.000 0.240 122 M C 1.438 177.677 176.300 -0.103 0.000 1.123 122 M CA 0.562 55.799 55.300 -0.104 0.000 1.060 122 M CB -0.313 32.184 32.600 -0.171 0.000 1.535 122 M HN 0.171 nan 8.290 nan 0.000 0.507 123 V N 1.201 121.066 119.914 -0.081 0.000 2.379 123 V HA -0.164 3.956 4.120 -0.000 0.000 0.243 123 V C 2.334 178.404 176.094 -0.041 0.000 1.035 123 V CA 1.192 63.454 62.300 -0.063 0.000 1.035 123 V CB -0.383 31.411 31.823 -0.048 0.000 0.673 123 V HN 0.401 nan 8.190 nan 0.000 0.457 124 L N -0.041 121.164 121.223 -0.030 0.000 2.127 124 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 124 L C 2.555 179.413 176.870 -0.021 0.000 1.089 124 L CA 2.139 56.967 54.840 -0.019 0.000 0.757 124 L CB -1.371 40.681 42.059 -0.013 0.000 0.899 124 L HN 0.317 nan 8.230 nan 0.000 0.434 125 T N -1.061 113.475 114.554 -0.030 0.000 2.684 125 T HA -0.275 4.075 4.350 -0.000 0.000 0.267 125 T C 2.024 176.708 174.700 -0.027 0.000 1.036 125 T CA 1.759 63.842 62.100 -0.029 0.000 1.148 125 T CB -0.091 68.754 68.868 -0.039 0.000 0.863 125 T HN 0.113 nan 8.240 nan 0.000 0.436 126 K N 0.755 121.133 120.400 -0.037 0.000 2.026 126 K HA -0.003 4.317 4.320 -0.000 0.000 0.208 126 K C 2.231 178.821 176.600 -0.017 0.000 1.048 126 K CA 1.284 57.552 56.287 -0.031 0.000 0.929 126 K CB -0.319 32.155 32.500 -0.043 0.000 0.713 126 K HN 0.157 nan 8.250 nan 0.000 0.439 127 M N 0.880 120.471 119.600 -0.014 0.000 2.108 127 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 127 M C 2.081 178.381 176.300 -0.001 0.000 1.066 127 M CA 1.699 56.996 55.300 -0.006 0.000 1.107 127 M CB -0.969 31.628 32.600 -0.005 0.000 1.356 127 M HN 0.192 nan 8.290 nan 0.000 0.406 128 K N 0.757 121.155 120.400 -0.003 0.000 1.965 128 K HA -0.206 4.114 4.320 -0.000 0.000 0.218 128 K C 1.826 178.431 176.600 0.008 0.000 1.048 128 K CA 2.061 58.349 56.287 0.002 0.000 0.960 128 K CB -0.170 32.329 32.500 -0.002 0.000 0.732 128 K HN 0.265 nan 8.250 nan 0.000 0.444 129 E N 0.332 120.534 120.200 0.002 0.000 2.149 129 E HA -0.286 4.064 4.350 -0.000 0.000 0.215 129 E C 2.042 178.652 176.600 0.018 0.000 1.055 129 E CA 2.353 58.757 56.400 0.006 0.000 0.870 129 E CB -0.339 29.359 29.700 -0.003 0.000 0.764 129 E HN 0.391 nan 8.360 nan 0.000 0.463 130 I N 0.481 121.060 120.570 0.015 0.000 2.208 130 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 130 I C 2.486 178.632 176.117 0.048 0.000 1.097 130 I CA 1.043 62.358 61.300 0.024 0.000 1.363 130 I CB -0.322 37.683 38.000 0.008 0.000 1.051 130 I HN 0.163 nan 8.210 nan 0.000 0.413 131 A N 0.301 123.146 122.820 0.041 0.000 1.877 131 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 131 A C 2.218 179.857 177.584 0.091 0.000 1.186 131 A CA 1.783 53.860 52.037 0.065 0.000 0.620 131 A CB -0.644 18.380 19.000 0.040 0.000 0.822 131 A HN 0.423 nan 8.150 nan 0.000 0.443 132 E N -0.403 119.830 120.200 0.055 0.000 2.160 132 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 132 E C 2.279 178.906 176.600 0.046 0.000 0.991 132 E CA 0.854 57.279 56.400 0.042 0.000 0.810 132 E CB -0.262 29.451 29.700 0.023 0.000 0.742 132 E HN 0.633 nan 8.360 nan 0.000 0.466 133 A N 0.701 123.557 122.820 0.061 0.000 1.858 133 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 133 A C 2.046 179.674 177.584 0.072 0.000 1.190 133 A CA 1.544 53.616 52.037 0.058 0.000 0.617 133 A CB -0.900 18.139 19.000 0.065 0.000 0.827 133 A HN 0.438 nan 8.150 nan 0.000 0.443 134 Y N -0.041 120.256 120.300 -0.005 0.000 2.224 134 Y HA -0.050 4.500 4.550 -0.000 0.000 0.289 134 Y C 1.848 177.745 175.900 -0.004 0.000 1.146 134 Y CA 1.774 59.871 58.100 -0.004 0.000 1.182 134 Y CB -0.111 38.346 38.460 -0.004 0.000 0.983 134 Y HN 0.195 nan 8.280 nan 0.000 0.524 135 L N -1.362 119.863 121.223 0.004 0.000 2.375 135 L HA 0.158 4.498 4.340 -0.000 0.000 0.215 135 L C 2.070 178.887 176.870 -0.089 0.000 1.108 135 L CA 0.808 55.617 54.840 -0.053 0.000 0.830 135 L CB -0.251 41.848 42.059 0.066 0.000 0.959 135 L HN 0.534 nan 8.230 nan 0.000 0.457 136 G N 0.240 109.001 108.800 -0.065 0.000 3.586 136 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.212 136 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.212 136 G C 0.540 175.422 174.900 -0.031 0.000 1.411 136 G CA 0.247 45.312 45.100 -0.059 0.000 0.898 136 G HN 0.286 nan 8.290 nan 0.000 0.575 137 K N 1.778 122.163 120.400 -0.025 0.000 2.273 137 K HA 0.540 4.860 4.320 -0.000 0.000 0.240 137 K C 0.530 177.128 176.600 -0.003 0.000 1.056 137 K CA 0.502 56.781 56.287 -0.014 0.000 0.910 137 K CB -0.216 32.275 32.500 -0.014 0.000 1.196 137 K HN 0.797 nan 8.250 nan 0.000 0.509 138 T N -2.237 112.317 114.554 -0.001 0.000 2.899 138 T HA 0.421 4.770 4.350 -0.000 0.000 0.284 138 T C 0.049 174.753 174.700 0.007 0.000 1.004 138 T CA -0.966 61.137 62.100 0.004 0.000 1.043 138 T CB 1.143 70.013 68.868 0.003 0.000 1.013 138 T HN 0.319 nan 8.240 nan 0.000 0.518 139 V N 1.958 121.878 119.914 0.010 0.000 2.409 139 V HA 0.557 4.677 4.120 -0.000 0.000 0.291 139 V C 0.910 177.009 176.094 0.008 0.000 1.020 139 V CA -0.378 61.929 62.300 0.012 0.000 0.848 139 V CB 0.928 32.761 31.823 0.017 0.000 0.990 139 V HN 1.234 nan 8.190 nan 0.000 0.430 140 T N 2.095 116.652 114.554 0.006 0.000 3.221 140 T HA 0.132 4.482 4.350 -0.000 0.000 0.250 140 T C 0.672 175.375 174.700 0.004 0.000 0.988 140 T CA -0.012 62.090 62.100 0.005 0.000 1.163 140 T CB 0.187 69.057 68.868 0.004 0.000 1.098 140 T HN 0.568 nan 8.240 nan 0.000 0.422 141 N N 2.694 121.397 118.700 0.004 0.000 2.468 141 N HA 0.512 5.252 4.740 -0.000 0.000 0.265 141 N C -0.636 174.874 175.510 0.001 0.000 1.199 141 N CA 0.244 53.295 53.050 0.002 0.000 0.928 141 N CB 1.219 39.708 38.487 0.003 0.000 1.059 141 N HN 0.600 nan 8.380 nan 0.000 0.467 142 A N 1.833 124.652 122.820 -0.003 0.000 2.475 142 A HA 0.559 4.878 4.320 -0.000 0.000 0.301 142 A C -0.689 176.888 177.584 -0.013 0.000 1.059 142 A CA -0.686 51.346 52.037 -0.007 0.000 0.710 142 A CB 1.440 20.436 19.000 -0.006 0.000 1.288 142 A HN 0.344 nan 8.150 nan 0.000 0.408 143 V N 2.124 122.026 119.914 -0.020 0.000 2.370 143 V HA 0.435 4.555 4.120 -0.000 0.000 0.279 143 V C -0.274 175.801 176.094 -0.033 0.000 1.029 143 V CA -0.326 61.957 62.300 -0.029 0.000 0.870 143 V CB 1.261 33.061 31.823 -0.038 0.000 0.984 143 V HN 0.657 nan 8.190 nan 0.000 0.451 144 V N 4.611 124.504 119.914 -0.034 0.000 2.547 144 V HA 0.570 4.690 4.120 -0.000 0.000 0.299 144 V C 0.475 176.532 176.094 -0.062 0.000 1.040 144 V CA -0.449 61.828 62.300 -0.039 0.000 0.913 144 V CB 2.283 34.091 31.823 -0.026 0.000 0.992 144 V HN 0.986 nan 8.190 nan 0.000 0.449 145 T N 1.652 116.158 114.554 -0.081 0.000 2.943 145 T HA 0.855 5.205 4.350 -0.000 0.000 0.284 145 T C -0.499 174.083 174.700 -0.197 0.000 1.015 145 T CA -0.580 61.445 62.100 -0.126 0.000 1.042 145 T CB 1.758 70.555 68.868 -0.118 0.000 1.055 145 T HN 0.994 nan 8.240 nan 0.000 0.500 146 V N -2.391 117.348 119.914 -0.290 0.000 3.147 146 V HA 0.751 4.871 4.120 -0.000 0.000 0.306 146 V C -3.266 172.455 176.094 -0.623 0.000 1.209 146 V CA -3.113 58.849 62.300 -0.563 0.000 1.023 146 V CB 1.547 33.022 31.823 -0.580 0.000 1.059 146 V HN 0.738 nan 8.190 nan 0.000 0.435 147 P HA 0.307 nan 4.420 nan 0.000 0.271 147 P C 0.883 177.773 177.300 -0.684 0.000 1.216 147 P CA 0.527 63.121 63.100 -0.843 0.000 0.771 147 P CB 1.204 32.082 31.700 -1.369 0.000 0.864 148 A N 3.826 126.426 122.820 -0.368 0.000 2.009 148 A HA -0.246 4.074 4.320 -0.000 0.000 0.222 148 A C 1.490 179.044 177.584 -0.050 0.000 1.175 148 A CA 2.111 54.059 52.037 -0.149 0.000 0.651 148 A CB -1.813 17.162 19.000 -0.041 0.000 0.815 148 A HN 0.748 nan 8.150 nan 0.000 0.459 149 Y N -3.716 116.633 120.300 0.082 0.000 2.471 149 Y HA 0.558 5.108 4.550 -0.000 0.000 0.286 149 Y C 0.141 176.195 175.900 0.257 0.000 1.188 149 Y CA -2.032 56.146 58.100 0.130 0.000 1.286 149 Y CB -0.879 37.637 38.460 0.093 0.000 1.072 149 Y HN 0.065 nan 8.280 nan 0.000 0.517 150 F N 3.728 123.594 119.950 -0.140 0.000 2.459 150 F HA 0.180 4.707 4.527 -0.000 0.000 0.346 150 F C 0.558 176.371 175.800 0.023 0.000 1.128 150 F CA -1.278 56.702 58.000 -0.033 0.000 1.268 150 F CB 0.320 39.247 39.000 -0.122 0.000 1.161 150 F HN 0.288 nan 8.300 nan 0.000 0.583 151 N N 0.641 119.379 118.700 0.063 0.000 2.477 151 N HA 0.164 4.903 4.740 -0.000 0.000 0.284 151 N C 0.150 175.672 175.510 0.020 0.000 1.182 151 N CA -0.601 52.472 53.050 0.038 0.000 0.949 151 N CB 0.447 38.938 38.487 0.006 0.000 1.204 151 N HN 0.333 nan 8.380 nan 0.000 0.526 152 D N -0.254 120.162 120.400 0.027 0.000 2.315 152 D HA -0.116 4.524 4.640 -0.000 0.000 0.211 152 D C 0.908 177.213 176.300 0.008 0.000 0.977 152 D CA 1.170 55.185 54.000 0.025 0.000 0.894 152 D CB -0.066 40.746 40.800 0.020 0.000 0.910 152 D HN 0.556 nan 8.370 nan 0.000 0.490 153 S N 0.029 115.719 115.700 -0.017 0.000 2.371 153 S HA -0.099 4.371 4.470 -0.000 0.000 0.221 153 S C 1.944 176.516 174.600 -0.047 0.000 1.036 153 S CA 0.605 58.788 58.200 -0.030 0.000 0.965 153 S CB 0.036 63.215 63.200 -0.035 0.000 0.845 153 S HN 0.466 nan 8.310 nan 0.000 0.475 154 Q N 1.363 121.096 119.800 -0.112 0.000 2.123 154 Q HA -0.003 4.337 4.340 -0.000 0.000 0.199 154 Q C 2.112 178.118 176.000 0.010 0.000 0.966 154 Q CA 1.086 56.784 55.803 -0.175 0.000 0.845 154 Q CB -0.439 27.962 28.738 -0.561 0.000 0.907 154 Q HN 0.340 nan 8.270 nan 0.000 0.439 155 R N 0.949 121.507 120.500 0.096 0.000 2.105 155 R HA -0.246 4.094 4.340 -0.000 0.000 0.239 155 R C 2.352 178.714 176.300 0.103 0.000 1.135 155 R CA 1.953 58.179 56.100 0.210 0.000 0.967 155 R CB -0.109 30.293 30.300 0.170 0.000 0.861 155 R HN 0.334 nan 8.270 nan 0.000 0.442 156 Q N 0.295 120.126 119.800 0.052 0.000 2.020 156 Q HA -0.003 4.337 4.340 -0.000 0.000 0.198 156 Q C 1.946 177.961 176.000 0.025 0.000 0.974 156 Q CA 2.260 58.080 55.803 0.028 0.000 0.829 156 Q CB -0.585 28.158 28.738 0.009 0.000 0.894 156 Q HN 0.387 nan 8.270 nan 0.000 0.433 157 A N -0.395 122.435 122.820 0.017 0.000 2.084 157 A HA -0.207 4.113 4.320 -0.000 0.000 0.221 157 A C 2.222 179.829 177.584 0.038 0.000 1.161 157 A CA 2.015 54.060 52.037 0.013 0.000 0.653 157 A CB -1.031 17.970 19.000 0.002 0.000 0.802 157 A HN 0.543 nan 8.150 nan 0.000 0.457 158 T N -0.647 113.949 114.554 0.070 0.000 2.732 158 T HA -0.104 4.246 4.350 -0.000 0.000 0.261 158 T C 1.943 176.667 174.700 0.040 0.000 1.040 158 T CA 1.534 63.680 62.100 0.077 0.000 1.145 158 T CB -0.166 68.777 68.868 0.125 0.000 0.866 158 T HN 0.609 nan 8.240 nan 0.000 0.427 159 K N 0.624 121.044 120.400 0.033 0.000 2.360 159 K HA -0.164 4.156 4.320 -0.000 0.000 0.201 159 K C 1.504 178.111 176.600 0.012 0.000 1.046 159 K CA 1.249 57.546 56.287 0.017 0.000 0.940 159 K CB 0.001 32.510 32.500 0.015 0.000 0.748 159 K HN 0.210 nan 8.250 nan 0.000 0.465 160 D N 0.165 120.572 120.400 0.012 0.000 2.110 160 D HA -0.059 4.581 4.640 -0.000 0.000 0.202 160 D C 1.827 178.133 176.300 0.010 0.000 0.975 160 D CA 1.273 55.276 54.000 0.005 0.000 0.839 160 D CB -0.387 40.410 40.800 -0.005 0.000 0.996 160 D HN 0.248 nan 8.370 nan 0.000 0.464 161 A N 1.259 124.088 122.820 0.017 0.000 1.896 161 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 161 A C 2.320 179.909 177.584 0.009 0.000 1.206 161 A CA 2.868 54.914 52.037 0.016 0.000 0.647 161 A CB -1.439 17.573 19.000 0.019 0.000 0.828 161 A HN 0.325 nan 8.150 nan 0.000 0.455 162 G N -0.755 108.049 108.800 0.008 0.000 2.679 162 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.217 162 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.217 162 G C 1.800 176.702 174.900 0.004 0.000 1.267 162 G CA 3.052 48.154 45.100 0.004 0.000 0.799 162 G HN 0.926 nan 8.290 nan 0.000 0.606 163 T N -0.133 114.423 114.554 0.005 0.000 2.833 163 T HA -0.007 4.343 4.350 -0.000 0.000 0.269 163 T C 2.420 177.125 174.700 0.008 0.000 1.054 163 T CA 1.264 63.367 62.100 0.005 0.000 1.135 163 T CB -0.303 68.568 68.868 0.004 0.000 0.869 163 T HN 0.264 nan 8.240 nan 0.000 0.466 164 I N 1.739 122.315 120.570 0.010 0.000 2.454 164 I HA -0.028 4.142 4.170 -0.000 0.000 0.254 164 I C 2.762 178.886 176.117 0.012 0.000 1.156 164 I CA 1.135 62.445 61.300 0.016 0.000 1.433 164 I CB -0.354 37.661 38.000 0.024 0.000 1.082 164 I HN 0.348 nan 8.210 nan 0.000 0.432 165 A N 0.175 122.998 122.820 0.005 0.000 2.307 165 A HA 0.435 4.755 4.320 -0.000 0.000 0.218 165 A C 1.813 179.397 177.584 0.000 0.000 1.228 165 A CA 0.552 52.588 52.037 -0.001 0.000 0.857 165 A CB -0.539 18.456 19.000 -0.007 0.000 0.897 165 A HN 0.527 nan 8.150 nan 0.000 0.495 166 G N -1.007 107.795 108.800 0.004 0.000 2.159 166 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.256 166 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.256 166 G C 0.133 175.034 174.900 0.003 0.000 0.977 166 G CA 0.388 45.490 45.100 0.004 0.000 0.652 166 G HN 0.443 nan 8.290 nan 0.000 0.531 167 L N 0.289 121.513 121.223 0.002 0.000 2.395 167 L HA 0.393 4.733 4.340 -0.000 0.000 0.269 167 L C 0.646 177.517 176.870 0.002 0.000 1.133 167 L CA -0.743 54.097 54.840 0.001 0.000 0.812 167 L CB 0.969 43.028 42.059 -0.000 0.000 1.125 167 L HN 0.178 nan 8.230 nan 0.000 0.452 168 N N 1.805 120.506 118.700 0.001 0.000 2.678 168 N HA 0.137 4.877 4.740 -0.000 0.000 0.231 168 N C -0.785 174.724 175.510 -0.001 0.000 1.038 168 N CA -0.424 52.626 53.050 0.001 0.000 0.932 168 N CB 0.808 39.296 38.487 0.002 0.000 1.176 168 N HN 0.272 nan 8.380 nan 0.000 0.511 169 V N 5.964 125.878 119.914 -0.001 0.000 2.356 169 V HA -0.043 4.077 4.120 -0.000 0.000 0.244 169 V C 1.974 178.066 176.094 -0.004 0.000 1.120 169 V CA 0.103 62.401 62.300 -0.003 0.000 1.181 169 V CB -0.865 30.956 31.823 -0.002 0.000 1.244 169 V HN 0.718 nan 8.190 nan 0.000 0.487 170 L N 2.626 123.846 121.223 -0.006 0.000 2.021 170 L HA -0.139 4.200 4.340 -0.000 0.000 0.215 170 L C 1.401 178.266 176.870 -0.007 0.000 1.074 170 L CA 1.727 56.563 54.840 -0.006 0.000 0.760 170 L CB -0.186 41.868 42.059 -0.007 0.000 0.889 170 L HN 0.599 nan 8.230 nan 0.000 0.433 171 R N -0.643 119.850 120.500 -0.012 0.000 2.579 171 R HA 0.340 4.680 4.340 -0.000 0.000 0.260 171 R C -1.423 174.864 176.300 -0.023 0.000 1.103 171 R CA -0.675 55.416 56.100 -0.015 0.000 0.942 171 R CB 1.571 31.860 30.300 -0.017 0.000 1.251 171 R HN -0.165 nan 8.270 nan 0.000 0.450 172 I N 6.200 126.758 120.570 -0.021 0.000 2.365 172 I HA 0.361 4.531 4.170 -0.000 0.000 0.291 172 I C 0.328 176.415 176.117 -0.050 0.000 1.004 172 I CA -0.413 60.868 61.300 -0.032 0.000 1.311 172 I CB 0.900 38.891 38.000 -0.015 0.000 1.401 172 I HN 0.565 nan 8.210 nan 0.000 0.491 173 I N 3.610 124.132 120.570 -0.080 0.000 2.969 173 I HA 0.525 4.694 4.170 -0.000 0.000 0.307 173 I C -0.190 175.839 176.117 -0.147 0.000 1.149 173 I CA -1.069 60.166 61.300 -0.108 0.000 1.008 173 I CB 1.466 39.393 38.000 -0.121 0.000 1.232 173 I HN 0.255 nan 8.210 nan 0.000 0.435 174 N N 2.414 121.016 118.700 -0.163 0.000 2.454 174 N HA 0.052 4.792 4.740 -0.000 0.000 0.254 174 N C 0.563 175.961 175.510 -0.186 0.000 1.228 174 N CA 0.095 53.034 53.050 -0.184 0.000 0.900 174 N CB 1.062 39.456 38.487 -0.155 0.000 1.089 174 N HN 0.751 nan 8.380 nan 0.000 0.449 175 E N 1.921 122.005 120.200 -0.195 0.000 2.031 175 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 175 E C -0.810 175.728 176.600 -0.102 0.000 0.994 175 E CA 1.255 57.569 56.400 -0.143 0.000 0.800 175 E CB -0.634 28.977 29.700 -0.149 0.000 0.752 175 E HN 0.518 nan 8.360 nan 0.000 0.447 176 P HA -0.183 nan 4.420 nan 0.000 0.216 176 P C 1.524 178.767 177.300 -0.095 0.000 1.150 176 P CA 2.012 65.080 63.100 -0.054 0.000 0.837 176 P CB -0.211 31.471 31.700 -0.029 0.000 0.786 177 T N -3.285 111.142 114.554 -0.211 0.000 2.942 177 T HA 0.101 4.451 4.350 -0.000 0.000 0.265 177 T C 1.946 176.379 174.700 -0.444 0.000 1.062 177 T CA 0.895 62.691 62.100 -0.507 0.000 1.139 177 T CB -1.123 67.268 68.868 -0.795 0.000 0.883 177 T HN -0.014 nan 8.240 nan 0.000 0.468 178 A N 2.236 124.905 122.820 -0.252 0.000 1.883 178 A HA 0.201 4.520 4.320 -0.000 0.000 0.217 178 A C 2.850 180.407 177.584 -0.045 0.000 1.186 178 A CA 2.213 54.164 52.037 -0.143 0.000 0.624 178 A CB -1.526 17.418 19.000 -0.093 0.000 0.822 178 A HN 0.775 nan 8.150 nan 0.000 0.444 179 A N -0.348 122.470 122.820 -0.003 0.000 1.902 179 A HA 0.155 4.475 4.320 -0.000 0.000 0.217 179 A C 2.505 180.190 177.584 0.168 0.000 1.181 179 A CA 2.170 54.269 52.037 0.102 0.000 0.623 179 A CB -1.019 18.042 19.000 0.103 0.000 0.818 179 A HN 1.136 nan 8.150 nan 0.000 0.443 180 A N -0.271 122.607 122.820 0.097 0.000 1.933 180 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 180 A C 2.113 179.831 177.584 0.224 0.000 1.175 180 A CA 1.404 53.553 52.037 0.186 0.000 0.628 180 A CB -0.564 18.607 19.000 0.284 0.000 0.814 180 A HN 0.498 nan 8.150 nan 0.000 0.444 181 I N -0.290 120.344 120.570 0.107 0.000 2.099 181 I HA -0.354 3.816 4.170 -0.000 0.000 0.239 181 I C 3.024 179.218 176.117 0.129 0.000 1.066 181 I CA 1.238 62.601 61.300 0.106 0.000 1.324 181 I CB -0.348 37.641 38.000 -0.019 0.000 1.037 181 I HN 0.386 nan 8.210 nan 0.000 0.401 182 A N 0.042 122.944 122.820 0.137 0.000 1.903 182 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 182 A C 1.991 179.542 177.584 -0.055 0.000 1.191 182 A CA 1.971 54.074 52.037 0.109 0.000 0.638 182 A CB -1.272 17.734 19.000 0.010 0.000 0.823 182 A HN 0.571 nan 8.150 nan 0.000 0.451 183 Y N -0.475 119.815 120.300 -0.017 0.000 2.490 183 Y HA 0.335 4.885 4.550 -0.000 0.000 0.281 183 Y C 1.740 177.652 175.900 0.020 0.000 1.174 183 Y CA 0.207 58.293 58.100 -0.025 0.000 1.295 183 Y CB -0.263 38.180 38.460 -0.027 0.000 1.062 183 Y HN 0.458 nan 8.280 nan 0.000 0.522 184 G N 1.231 110.133 108.800 0.170 0.000 2.366 184 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.299 184 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.299 184 G C 0.781 175.751 174.900 0.116 0.000 1.020 184 G CA 0.707 45.884 45.100 0.127 0.000 1.026 184 G HN 0.535 nan 8.290 nan 0.000 0.512 185 L N -0.027 121.279 121.223 0.139 0.000 2.109 185 L HA 0.020 4.360 4.340 -0.000 0.000 0.207 185 L C 2.355 179.250 176.870 0.042 0.000 1.086 185 L CA 1.257 56.149 54.840 0.087 0.000 0.760 185 L CB -0.477 41.643 42.059 0.101 0.000 0.910 185 L HN 0.464 nan 8.230 nan 0.000 0.437 186 D N 0.193 120.640 120.400 0.080 0.000 2.387 186 D HA -0.140 4.499 4.640 -0.000 0.000 0.257 186 D C 0.847 177.153 176.300 0.010 0.000 1.198 186 D CA 0.591 54.586 54.000 -0.007 0.000 0.945 186 D CB -0.114 40.748 40.800 0.104 0.000 0.907 186 D HN 0.304 nan 8.370 nan 0.000 0.518 187 K N -0.020 120.392 120.400 0.019 0.000 2.589 187 K HA 0.169 4.489 4.320 -0.000 0.000 0.198 187 K C -0.050 176.552 176.600 0.004 0.000 1.114 187 K CA -0.319 55.977 56.287 0.014 0.000 1.070 187 K CB 1.350 33.868 32.500 0.030 0.000 0.860 187 K HN 0.095 nan 8.250 nan 0.000 0.536 188 K N 1.224 121.619 120.400 -0.009 0.000 2.123 188 K HA 0.335 4.655 4.320 -0.000 0.000 0.259 188 K C 0.015 176.593 176.600 -0.036 0.000 0.960 188 K CA -0.692 55.584 56.287 -0.017 0.000 0.872 188 K CB 2.320 34.808 32.500 -0.020 0.000 1.079 188 K HN -0.247 nan 8.250 nan 0.000 0.440 189 V N 3.564 123.457 119.914 -0.035 0.000 2.584 189 V HA -0.094 4.026 4.120 -0.000 0.000 0.303 189 V C 1.506 177.566 176.094 -0.056 0.000 1.035 189 V CA 1.127 63.404 62.300 -0.039 0.000 1.172 189 V CB -0.148 31.656 31.823 -0.032 0.000 0.896 189 V HN 1.072 nan 8.190 nan 0.000 0.486 190 G N 4.429 113.200 108.800 -0.048 0.000 2.512 190 G HA2 0.027 3.987 3.960 -0.000 0.000 0.936 190 G HA3 0.027 3.987 3.960 -0.000 0.000 0.936 190 G C 0.735 175.590 174.900 -0.074 0.000 1.344 190 G CA 0.461 45.529 45.100 -0.053 0.000 0.883 190 G HN 2.505 nan 8.290 nan 0.000 0.560 191 A N -2.181 120.598 122.820 -0.068 0.000 6.807 191 A HA -0.045 4.275 4.320 -0.000 0.000 0.291 191 A C 0.444 177.986 177.584 -0.070 0.000 2.085 191 A CA 2.070 54.061 52.037 -0.076 0.000 0.945 191 A CB -0.971 17.953 19.000 -0.126 0.000 1.037 191 A HN 1.849 nan 8.150 nan 0.000 0.429 192 E N 0.113 120.287 120.200 -0.043 0.000 2.175 192 E HA 0.541 4.891 4.350 -0.000 0.000 0.278 192 E C -0.111 176.509 176.600 0.034 0.000 0.969 192 E CA -0.620 55.773 56.400 -0.011 0.000 0.796 192 E CB 0.668 30.379 29.700 0.019 0.000 1.104 192 E HN 0.535 nan 8.360 nan 0.000 0.395 193 R N 3.351 123.871 120.500 0.033 0.000 2.393 193 R HA 0.360 4.700 4.340 -0.000 0.000 0.310 193 R C -0.721 175.688 176.300 0.182 0.000 0.968 193 R CA -0.812 55.382 56.100 0.156 0.000 0.867 193 R CB 1.137 31.449 30.300 0.020 0.000 1.124 193 R HN 0.513 nan 8.270 nan 0.000 0.450 194 N N 1.719 120.598 118.700 0.297 0.000 2.400 194 N HA 0.344 5.084 4.740 -0.000 0.000 0.288 194 N C -1.319 174.214 175.510 0.039 0.000 1.024 194 N CA -0.342 52.741 53.050 0.055 0.000 0.894 194 N CB 2.512 40.942 38.487 -0.095 0.000 1.173 194 N HN 0.172 nan 8.380 nan 0.000 0.487 195 V N 2.968 122.904 119.914 0.037 0.000 2.760 195 V HA 0.481 4.601 4.120 -0.000 0.000 0.309 195 V C -1.203 174.908 176.094 0.028 0.000 1.077 195 V CA -0.812 61.504 62.300 0.026 0.000 0.910 195 V CB 2.397 34.259 31.823 0.066 0.000 1.008 195 V HN 0.531 nan 8.190 nan 0.000 0.424 196 L N 6.866 128.083 121.223 -0.011 0.000 2.319 196 L HA 0.615 4.955 4.340 -0.000 0.000 0.281 196 L C -0.799 176.097 176.870 0.044 0.000 1.005 196 L CA -0.571 54.288 54.840 0.031 0.000 0.828 196 L CB 1.305 43.385 42.059 0.034 0.000 1.227 196 L HN 0.511 nan 8.230 nan 0.000 0.415 197 I N 4.735 125.348 120.570 0.071 0.000 2.519 197 I HA 0.133 4.303 4.170 -0.000 0.000 0.287 197 I C -0.269 175.953 176.117 0.174 0.000 1.047 197 I CA -0.047 61.306 61.300 0.089 0.000 1.381 197 I CB 0.863 38.896 38.000 0.056 0.000 1.417 197 I HN 0.510 nan 8.210 nan 0.000 0.540 198 F N 5.171 125.158 119.950 0.062 0.000 2.531 198 F HA 0.284 4.811 4.527 -0.000 0.000 0.333 198 F C 0.182 176.117 175.800 0.225 0.000 1.292 198 F CA -0.819 57.281 58.000 0.166 0.000 1.184 198 F CB 0.184 39.274 39.000 0.149 0.000 1.426 198 F HN 0.397 nan 8.300 nan 0.000 0.559 199 D N 4.256 124.731 120.400 0.125 0.000 2.435 199 D HA 0.086 4.726 4.640 -0.000 0.000 0.230 199 D C -0.830 175.622 176.300 0.253 0.000 1.215 199 D CA 0.005 54.103 54.000 0.164 0.000 0.947 199 D CB 0.476 41.328 40.800 0.087 0.000 1.048 199 D HN 0.378 nan 8.370 nan 0.000 0.512 200 L N 4.691 126.071 121.223 0.262 0.000 2.287 200 L HA 0.471 4.811 4.340 -0.000 0.000 0.280 200 L C 0.901 177.885 176.870 0.191 0.000 1.055 200 L CA -0.308 54.662 54.840 0.218 0.000 0.863 200 L CB 0.900 43.030 42.059 0.119 0.000 1.245 200 L HN 0.321 nan 8.230 nan 0.000 0.432 201 G N 2.502 111.412 108.800 0.183 0.000 2.447 201 G HA2 0.257 4.217 3.960 -0.000 0.000 0.269 201 G HA3 0.257 4.217 3.960 -0.000 0.000 0.269 201 G C 0.814 175.810 174.900 0.161 0.000 1.455 201 G CA -0.002 45.192 45.100 0.157 0.000 1.061 201 G HN 0.725 nan 8.290 nan 0.000 0.545 202 G N -2.012 106.876 108.800 0.146 0.000 2.985 202 G HA2 0.395 4.355 3.960 -0.000 0.000 0.209 202 G HA3 0.395 4.355 3.960 -0.000 0.000 0.209 202 G C 0.818 175.789 174.900 0.117 0.000 1.165 202 G CA 1.043 46.227 45.100 0.140 0.000 0.776 202 G HN 1.493 nan 8.290 nan 0.000 0.541 203 G N -1.539 107.336 108.800 0.124 0.000 4.657 203 G HA2 0.319 4.279 3.960 -0.000 0.000 0.213 203 G HA3 0.319 4.279 3.960 -0.000 0.000 0.213 203 G C -0.276 174.693 174.900 0.114 0.000 0.912 203 G CA 0.618 45.786 45.100 0.113 0.000 0.815 203 G HN 0.472 nan 8.290 nan 0.000 0.384 204 T N -0.124 114.506 114.554 0.125 0.000 2.916 204 T HA 0.683 5.033 4.350 -0.000 0.000 0.305 204 T C -2.186 172.636 174.700 0.204 0.000 1.119 204 T CA -0.542 61.628 62.100 0.118 0.000 1.008 204 T CB 1.983 70.919 68.868 0.113 0.000 1.129 204 T HN 0.460 nan 8.240 nan 0.000 0.480 205 F N 2.669 122.608 119.950 -0.018 0.000 2.588 205 F HA 0.804 5.331 4.527 0.000 0.000 0.314 205 F C -1.499 174.259 175.800 -0.069 0.000 1.069 205 F CA -1.390 56.575 58.000 -0.060 0.000 0.931 205 F CB 2.093 41.047 39.000 -0.078 0.000 1.260 205 F HN 0.514 nan 8.300 nan 0.000 0.465 206 D N 3.631 123.701 120.400 -0.550 0.000 2.419 206 D HA 0.314 4.954 4.640 -0.000 0.000 0.219 206 D C -1.360 174.608 176.300 -0.554 0.000 1.349 206 D CA 0.010 53.734 54.000 -0.461 0.000 0.964 206 D CB 2.361 43.115 40.800 -0.077 0.000 1.463 206 D HN 0.280 nan 8.370 nan 0.000 0.573 207 V N 1.375 120.910 119.914 -0.631 0.000 2.539 207 V HA 0.737 4.857 4.120 -0.000 0.000 0.292 207 V C 0.233 176.248 176.094 -0.132 0.000 1.045 207 V CA -0.166 61.938 62.300 -0.327 0.000 0.945 207 V CB 1.896 33.555 31.823 -0.274 0.000 0.993 207 V HN 0.505 nan 8.190 nan 0.000 0.464 208 S N 4.031 119.712 115.700 -0.030 0.000 2.546 208 S HA 0.656 5.126 4.470 -0.000 0.000 0.272 208 S C -0.901 173.728 174.600 0.048 0.000 1.140 208 S CA -0.432 57.776 58.200 0.013 0.000 0.920 208 S CB 1.567 64.775 63.200 0.014 0.000 1.083 208 S HN 0.518 nan 8.310 nan 0.000 0.476 209 I N 3.697 124.303 120.570 0.059 0.000 2.382 209 I HA 0.424 4.594 4.170 -0.000 0.000 0.286 209 I C -0.990 175.175 176.117 0.080 0.000 1.002 209 I CA -0.536 60.807 61.300 0.072 0.000 1.135 209 I CB 1.114 39.159 38.000 0.074 0.000 1.288 209 I HN 0.347 nan 8.210 nan 0.000 0.448 210 L N 5.184 126.467 121.223 0.099 0.000 2.330 210 L HA 0.633 4.973 4.340 -0.000 0.000 0.271 210 L C -0.021 176.899 176.870 0.082 0.000 1.013 210 L CA -0.598 54.321 54.840 0.132 0.000 0.816 210 L CB 1.932 44.146 42.059 0.257 0.000 1.287 210 L HN 0.398 nan 8.230 nan 0.000 0.435 211 T N 2.948 117.533 114.554 0.052 0.000 2.792 211 T HA 0.681 5.031 4.350 -0.000 0.000 0.280 211 T C -0.499 174.139 174.700 -0.104 0.000 0.990 211 T CA -0.274 61.824 62.100 -0.004 0.000 0.960 211 T CB 0.743 69.619 68.868 0.012 0.000 0.939 211 T HN 0.333 nan 8.240 nan 0.000 0.439 212 I N 3.184 123.650 120.570 -0.173 0.000 2.439 212 I HA 0.510 4.680 4.170 -0.000 0.000 0.285 212 I C -0.358 175.646 176.117 -0.190 0.000 1.021 212 I CA -0.910 60.193 61.300 -0.329 0.000 1.091 212 I CB 1.911 39.566 38.000 -0.576 0.000 1.242 212 I HN 0.469 nan 8.210 nan 0.000 0.439 213 E N 4.113 124.222 120.200 -0.152 0.000 2.210 213 E HA 0.386 4.736 4.350 -0.000 0.000 0.266 213 E C -1.148 175.394 176.600 -0.097 0.000 0.883 213 E CA -0.782 55.558 56.400 -0.101 0.000 0.761 213 E CB 1.571 31.236 29.700 -0.058 0.000 1.156 213 E HN 0.581 nan 8.360 nan 0.000 0.412 214 D N 2.136 122.488 120.400 -0.081 0.000 2.772 214 D HA -0.183 4.457 4.640 -0.000 0.000 0.233 214 D C 0.725 176.985 176.300 -0.067 0.000 1.143 214 D CA 1.428 55.393 54.000 -0.059 0.000 0.700 214 D CB -1.062 39.717 40.800 -0.036 0.000 1.076 214 D HN 0.936 nan 8.370 nan 0.000 0.430 215 G N -0.776 107.953 108.800 -0.119 0.000 2.203 215 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.263 215 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.263 215 G C 0.210 175.055 174.900 -0.092 0.000 1.012 215 G CA 0.286 45.313 45.100 -0.122 0.000 0.749 215 G HN 0.522 nan 8.290 nan 0.000 0.512 216 I N 0.072 120.560 120.570 -0.137 0.000 2.354 216 I HA 0.469 4.639 4.170 -0.000 0.000 0.292 216 I C -0.008 176.038 176.117 -0.119 0.000 0.989 216 I CA -1.769 59.506 61.300 -0.042 0.000 1.188 216 I CB 0.882 38.875 38.000 -0.012 0.000 1.342 216 I HN -0.040 nan 8.210 nan 0.000 0.457 217 F N 4.230 124.185 119.950 0.009 0.000 2.368 217 F HA 0.231 4.758 4.527 -0.000 0.000 0.362 217 F C 0.873 176.681 175.800 0.012 0.000 1.137 217 F CA -0.472 57.534 58.000 0.011 0.000 1.161 217 F CB 0.639 39.644 39.000 0.007 0.000 1.265 217 F HN 0.439 nan 8.300 nan 0.000 0.530 218 E N 3.274 123.541 120.200 0.111 0.000 2.115 218 E HA 0.306 4.656 4.350 -0.000 0.000 0.282 218 E C -1.053 175.611 176.600 0.107 0.000 0.987 218 E CA -0.445 56.007 56.400 0.087 0.000 0.797 218 E CB 0.956 30.677 29.700 0.036 0.000 1.086 218 E HN 0.316 nan 8.360 nan 0.000 0.397 219 V N 7.986 127.961 119.914 0.102 0.000 2.276 219 V HA 0.058 4.178 4.120 -0.000 0.000 0.249 219 V C 1.305 177.441 176.094 0.070 0.000 1.160 219 V CA -0.392 61.963 62.300 0.093 0.000 1.042 219 V CB 0.090 31.959 31.823 0.075 0.000 1.224 219 V HN 0.655 nan 8.190 nan 0.000 0.496 220 K N 2.572 123.013 120.400 0.067 0.000 1.978 220 K HA -0.075 4.245 4.320 -0.000 0.000 0.214 220 K C 0.912 177.543 176.600 0.051 0.000 1.049 220 K CA 1.611 57.931 56.287 0.054 0.000 0.939 220 K CB -0.070 32.460 32.500 0.051 0.000 0.721 220 K HN 0.768 nan 8.250 nan 0.000 0.441 221 S N -0.615 115.116 115.700 0.053 0.000 2.547 221 S HA 0.317 4.787 4.470 -0.000 0.000 0.270 221 S C -0.703 173.922 174.600 0.041 0.000 1.150 221 S CA -0.919 57.309 58.200 0.046 0.000 0.850 221 S CB 2.214 65.438 63.200 0.040 0.000 1.118 221 S HN 0.235 nan 8.310 nan 0.000 0.461 222 T N -0.502 114.074 114.554 0.038 0.000 2.841 222 T HA 0.840 5.190 4.350 -0.000 0.000 0.285 222 T C -0.142 174.545 174.700 -0.022 0.000 0.991 222 T CA -0.231 61.884 62.100 0.025 0.000 0.966 222 T CB 1.009 69.933 68.868 0.093 0.000 0.962 222 T HN 1.519 nan 8.240 nan 0.000 0.438 223 A N 2.566 125.337 122.820 -0.082 0.000 2.389 223 A HA 1.128 5.448 4.320 -0.000 0.000 0.293 223 A C 0.558 177.988 177.584 -0.257 0.000 1.186 223 A CA -0.311 51.645 52.037 -0.134 0.000 0.828 223 A CB 1.320 20.250 19.000 -0.116 0.000 1.369 223 A HN 1.894 nan 8.150 nan 0.000 0.446 224 G N -1.094 107.535 108.800 -0.284 0.000 2.566 224 G HA2 0.455 4.415 3.960 -0.000 0.000 0.138 224 G HA3 0.455 4.415 3.960 -0.000 0.000 0.138 224 G C -2.130 172.646 174.900 -0.206 0.000 1.133 224 G CA 0.497 45.337 45.100 -0.433 0.000 1.037 224 G HN 1.123 nan 8.290 nan 0.000 0.491 225 D N -1.069 119.255 120.400 -0.126 0.000 2.301 225 D HA 0.291 4.931 4.640 -0.000 0.000 0.187 225 D C 1.186 177.479 176.300 -0.011 0.000 1.264 225 D CA 0.487 54.495 54.000 0.014 0.000 0.849 225 D CB 0.825 41.730 40.800 0.175 0.000 1.828 225 D HN 0.346 nan 8.370 nan 0.000 0.526 226 T N 1.144 115.648 114.554 -0.083 0.000 2.720 226 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 226 T C 0.955 175.430 174.700 -0.375 0.000 1.037 226 T CA 1.155 63.108 62.100 -0.245 0.000 1.144 226 T CB -0.137 68.555 68.868 -0.293 0.000 0.864 226 T HN 0.436 nan 8.240 nan 0.000 0.444 227 H N 0.465 119.564 119.070 0.050 0.000 2.386 227 H HA 0.499 5.055 4.556 -0.000 0.000 0.232 227 H C -0.786 174.550 175.328 0.013 0.000 1.416 227 H CA -0.375 55.694 56.048 0.036 0.000 1.285 227 H CB 0.346 30.112 29.762 0.006 0.000 1.625 227 H HN 0.158 nan 8.280 nan 0.000 0.521 228 L N 1.019 122.300 121.223 0.096 0.000 2.476 228 L HA 0.660 5.000 4.340 -0.000 0.000 0.269 228 L C -0.768 176.105 176.870 0.005 0.000 0.965 228 L CA -0.056 54.800 54.840 0.028 0.000 0.845 228 L CB 1.725 43.836 42.059 0.087 0.000 1.259 228 L HN 0.658 nan 8.230 nan 0.000 0.403 229 G N 1.882 110.588 108.800 -0.156 0.000 2.316 229 G HA2 0.370 4.330 3.960 -0.000 0.000 0.296 229 G HA3 0.370 4.330 3.960 -0.000 0.000 0.296 229 G C 0.385 175.147 174.900 -0.230 0.000 1.399 229 G CA 0.067 45.119 45.100 -0.081 0.000 0.833 229 G HN 1.019 nan 8.290 nan 0.000 0.565 230 G N 0.168 109.077 108.800 0.182 0.000 3.135 230 G HA2 -0.460 3.500 3.960 -0.000 0.000 0.315 230 G HA3 -0.460 3.500 3.960 -0.000 0.000 0.315 230 G C 1.435 176.385 174.900 0.082 0.000 1.187 230 G CA 2.317 47.600 45.100 0.306 0.000 1.089 230 G HN 1.241 nan 8.290 nan 0.000 0.972 231 E N -0.070 120.152 120.200 0.036 0.000 2.253 231 E HA -0.199 4.151 4.350 -0.000 0.000 0.202 231 E C 1.995 178.564 176.600 -0.051 0.000 1.014 231 E CA 1.601 58.016 56.400 0.025 0.000 0.823 231 E CB -0.145 29.580 29.700 0.042 0.000 0.736 231 E HN 0.617 nan 8.360 nan 0.000 0.478 232 D N -0.984 119.269 120.400 -0.244 0.000 2.120 232 D HA -0.103 4.537 4.640 -0.000 0.000 0.202 232 D C 1.618 177.781 176.300 -0.229 0.000 0.972 232 D CA 0.878 54.693 54.000 -0.310 0.000 0.837 232 D CB -0.118 40.375 40.800 -0.511 0.000 0.989 232 D HN 0.255 nan 8.370 nan 0.000 0.469 233 F N 1.826 121.850 119.950 0.124 0.000 2.269 233 F HA -0.088 4.439 4.527 0.000 0.000 0.301 233 F C 2.099 178.026 175.800 0.212 0.000 1.082 233 F CA 0.490 58.578 58.000 0.146 0.000 1.360 233 F CB -0.688 38.504 39.000 0.321 0.000 1.041 233 F HN -0.173 nan 8.300 nan 0.000 0.512 234 D N 0.380 120.970 120.400 0.316 0.000 2.078 234 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 234 D C 2.034 178.442 176.300 0.181 0.000 0.990 234 D CA 1.243 55.394 54.000 0.250 0.000 0.827 234 D CB -0.676 40.228 40.800 0.174 0.000 0.975 234 D HN 0.090 nan 8.370 nan 0.000 0.451 235 N N 0.769 119.531 118.700 0.103 0.000 2.089 235 N HA -0.198 4.542 4.740 -0.000 0.000 0.198 235 N C 1.782 177.333 175.510 0.069 0.000 1.017 235 N CA 0.968 54.057 53.050 0.066 0.000 0.880 235 N CB -0.175 38.320 38.487 0.015 0.000 1.042 235 N HN 0.171 nan 8.380 nan 0.000 0.446 236 R N 0.716 121.250 120.500 0.057 0.000 2.096 236 R HA -0.067 4.273 4.340 -0.000 0.000 0.240 236 R C 2.351 178.679 176.300 0.048 0.000 1.139 236 R CA 0.998 57.110 56.100 0.019 0.000 0.952 236 R CB -0.847 29.428 30.300 -0.042 0.000 0.854 236 R HN 0.413 nan 8.270 nan 0.000 0.436 237 M N 0.169 119.838 119.600 0.116 0.000 2.065 237 M HA -0.197 4.283 4.480 -0.000 0.000 0.259 237 M C 2.358 178.768 176.300 0.183 0.000 1.071 237 M CA 1.790 57.167 55.300 0.129 0.000 1.109 237 M CB -0.356 32.422 32.600 0.297 0.000 1.313 237 M HN -0.082 nan 8.290 nan 0.000 0.408 238 V N 0.981 121.028 119.914 0.222 0.000 2.220 238 V HA -0.358 3.762 4.120 -0.000 0.000 0.250 238 V C 1.986 178.172 176.094 0.154 0.000 1.056 238 V CA 2.180 64.611 62.300 0.217 0.000 1.016 238 V CB -1.331 30.575 31.823 0.139 0.000 0.639 238 V HN 0.483 nan 8.190 nan 0.000 0.446 239 N N 0.087 118.843 118.700 0.094 0.000 2.055 239 N HA -0.295 4.445 4.740 -0.000 0.000 0.200 239 N C 1.869 177.419 175.510 0.065 0.000 1.037 239 N CA 2.471 55.557 53.050 0.060 0.000 0.881 239 N CB -0.969 37.541 38.487 0.037 0.000 1.075 239 N HN 0.791 nan 8.380 nan 0.000 0.470 240 H N -0.470 118.560 119.070 -0.068 0.000 2.400 240 H HA -0.149 4.407 4.556 -0.001 0.000 0.295 240 H C 1.671 176.936 175.328 -0.105 0.000 1.118 240 H CA 1.934 57.891 56.048 -0.152 0.000 1.256 240 H CB -0.348 29.224 29.762 -0.317 0.000 1.365 240 H HN 0.194 nan 8.280 nan 0.000 0.502 241 F N -0.679 119.292 119.950 0.035 0.000 2.335 241 F HA 0.089 4.616 4.527 0.000 0.000 0.296 241 F C 2.229 178.002 175.800 -0.046 0.000 1.091 241 F CA 0.463 58.485 58.000 0.037 0.000 1.399 241 F CB -0.359 38.797 39.000 0.259 0.000 1.067 241 F HN 0.159 nan 8.300 nan 0.000 0.520 242 I N -0.039 120.595 120.570 0.107 0.000 2.361 242 I HA -0.264 3.906 4.170 -0.000 0.000 0.251 242 I C 2.578 178.701 176.117 0.011 0.000 1.133 242 I CA 1.109 62.413 61.300 0.007 0.000 1.413 242 I CB -0.892 37.095 38.000 -0.022 0.000 1.073 242 I HN 0.060 nan 8.210 nan 0.000 0.424 243 A N 0.671 123.488 122.820 -0.006 0.000 1.869 243 A HA -0.357 3.963 4.320 -0.000 0.000 0.218 243 A C 2.360 179.943 177.584 -0.000 0.000 1.203 243 A CA 2.509 54.533 52.037 -0.022 0.000 0.638 243 A CB -0.925 18.035 19.000 -0.066 0.000 0.831 243 A HN 0.536 nan 8.150 nan 0.000 0.450 244 E N -1.705 118.506 120.200 0.019 0.000 2.051 244 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 244 E C 1.839 178.507 176.600 0.114 0.000 0.991 244 E CA 1.387 57.857 56.400 0.116 0.000 0.799 244 E CB -0.324 29.554 29.700 0.297 0.000 0.748 244 E HN 0.555 nan 8.360 nan 0.000 0.449 245 F N 1.643 121.479 119.950 -0.190 0.000 2.102 245 F HA -0.135 4.391 4.527 -0.001 0.000 0.298 245 F C 2.325 178.029 175.800 -0.160 0.000 1.105 245 F CA 1.836 59.600 58.000 -0.393 0.000 1.239 245 F CB -0.138 38.394 39.000 -0.781 0.000 0.991 245 F HN -0.095 nan 8.300 nan 0.000 0.474 246 K N 0.282 120.689 120.400 0.012 0.000 2.063 246 K HA -0.273 4.047 4.320 -0.000 0.000 0.208 246 K C 2.440 179.001 176.600 -0.067 0.000 1.048 246 K CA 1.749 58.015 56.287 -0.035 0.000 0.928 246 K CB -0.269 32.223 32.500 -0.014 0.000 0.713 246 K HN 0.280 nan 8.250 nan 0.000 0.442 247 R N 1.124 121.603 120.500 -0.036 0.000 2.082 247 R HA -0.113 4.227 4.340 -0.000 0.000 0.228 247 R C 1.769 178.040 176.300 -0.048 0.000 1.140 247 R CA 1.802 57.886 56.100 -0.028 0.000 0.920 247 R CB -0.168 30.132 30.300 0.000 0.000 0.828 247 R HN -0.016 nan 8.270 nan 0.000 0.430 248 K N -0.660 119.736 120.400 -0.007 0.000 2.585 248 K HA -0.116 4.204 4.320 -0.000 0.000 0.194 248 K C 0.304 176.691 176.600 -0.355 0.000 1.037 248 K CA 0.883 57.136 56.287 -0.057 0.000 0.964 248 K CB 0.027 32.613 32.500 0.143 0.000 0.787 248 K HN 0.557 nan 8.250 nan 0.000 0.488 249 H N -2.207 116.663 119.070 -0.334 0.000 3.780 249 H HA 0.081 4.636 4.556 -0.001 0.000 0.266 249 H C 0.176 175.345 175.328 -0.264 0.000 1.144 249 H CA -0.032 55.777 56.048 -0.399 0.000 1.176 249 H CB 0.884 30.127 29.762 -0.865 0.000 1.690 249 H HN -0.058 nan 8.280 nan 0.000 0.835 250 K N 0.310 120.651 120.400 -0.098 0.000 3.507 250 K HA -0.166 4.154 4.320 -0.000 0.000 0.287 250 K C 0.173 176.754 176.600 -0.032 0.000 0.922 250 K CA 1.494 57.748 56.287 -0.055 0.000 1.216 250 K CB -0.490 31.986 32.500 -0.040 0.000 1.428 250 K HN 0.015 nan 8.250 nan 0.000 0.453 251 K N 1.773 122.154 120.400 -0.031 0.000 2.218 251 K HA 0.155 4.475 4.320 -0.000 0.000 0.276 251 K C -0.373 176.200 176.600 -0.044 0.000 1.022 251 K CA -0.191 56.106 56.287 0.017 0.000 0.946 251 K CB 0.860 33.469 32.500 0.182 0.000 1.000 251 K HN 0.189 nan 8.250 nan 0.000 0.468 252 D N 2.820 123.140 120.400 -0.133 0.000 2.391 252 D HA 0.158 4.798 4.640 -0.000 0.000 0.245 252 D C 0.861 176.905 176.300 -0.427 0.000 1.069 252 D CA -0.524 53.374 54.000 -0.169 0.000 0.831 252 D CB 1.154 41.899 40.800 -0.093 0.000 1.204 252 D HN 0.530 nan 8.370 nan 0.000 0.503 253 I N 0.990 121.279 120.570 -0.467 0.000 3.226 253 I HA -0.028 4.142 4.170 -0.000 0.000 0.277 253 I C 1.349 177.309 176.117 -0.262 0.000 1.243 253 I CA -0.037 60.876 61.300 -0.645 0.000 1.459 253 I CB 0.063 37.694 38.000 -0.614 0.000 1.093 253 I HN 0.073 nan 8.210 nan 0.000 0.453 254 S N 1.679 117.278 115.700 -0.167 0.000 2.462 254 S HA -0.179 4.291 4.470 -0.000 0.000 0.251 254 S C 1.490 176.069 174.600 -0.035 0.000 1.018 254 S CA 1.629 59.782 58.200 -0.079 0.000 0.988 254 S CB -0.468 62.699 63.200 -0.055 0.000 0.766 254 S HN 0.600 nan 8.310 nan 0.000 0.504 255 E N 0.780 120.970 120.200 -0.018 0.000 2.479 255 E HA 0.158 4.508 4.350 -0.000 0.000 0.193 255 E C 0.009 176.644 176.600 0.059 0.000 1.049 255 E CA -0.020 56.397 56.400 0.029 0.000 0.870 255 E CB -0.179 29.550 29.700 0.048 0.000 0.944 255 E HN 0.257 nan 8.360 nan 0.000 0.492 256 N N 1.515 120.253 118.700 0.063 0.000 2.589 256 N HA 0.068 4.808 4.740 -0.000 0.000 0.232 256 N C 0.608 176.144 175.510 0.043 0.000 1.015 256 N CA -0.080 53.025 53.050 0.091 0.000 0.931 256 N CB 0.536 39.142 38.487 0.197 0.000 1.150 256 N HN -0.164 nan 8.380 nan 0.000 0.512 257 K N 1.471 121.894 120.400 0.037 0.000 2.442 257 K HA -0.153 4.167 4.320 -0.000 0.000 0.199 257 K C 1.289 177.903 176.600 0.023 0.000 1.044 257 K CA 0.882 57.185 56.287 0.028 0.000 0.941 257 K CB 0.428 32.946 32.500 0.030 0.000 0.759 257 K HN 0.363 nan 8.250 nan 0.000 0.472 258 R N 0.204 120.718 120.500 0.023 0.000 2.121 258 R HA 0.106 4.446 4.340 -0.000 0.000 0.206 258 R C 2.039 178.344 176.300 0.008 0.000 1.094 258 R CA 1.019 57.127 56.100 0.015 0.000 1.055 258 R CB -0.246 30.060 30.300 0.010 0.000 0.964 258 R HN 0.060 nan 8.270 nan 0.000 0.473 259 A N 0.279 123.107 122.820 0.012 0.000 1.933 259 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 259 A C 2.150 179.706 177.584 -0.047 0.000 1.175 259 A CA 1.664 53.690 52.037 -0.018 0.000 0.628 259 A CB -0.674 18.335 19.000 0.016 0.000 0.814 259 A HN 0.196 nan 8.150 nan 0.000 0.444 260 V N -0.080 119.816 119.914 -0.030 0.000 2.358 260 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 260 V C 2.642 178.739 176.094 0.005 0.000 1.047 260 V CA 2.119 64.405 62.300 -0.024 0.000 1.035 260 V CB -0.733 31.083 31.823 -0.012 0.000 0.658 260 V HN 0.634 nan 8.190 nan 0.000 0.452 261 R N 0.181 120.688 120.500 0.011 0.000 2.080 261 R HA -0.194 4.146 4.340 -0.000 0.000 0.236 261 R C 2.533 178.847 176.300 0.023 0.000 1.137 261 R CA 1.957 58.070 56.100 0.022 0.000 0.943 261 R CB -0.214 30.098 30.300 0.020 0.000 0.846 261 R HN 0.439 nan 8.270 nan 0.000 0.431 262 R N 0.161 120.668 120.500 0.013 0.000 2.096 262 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 262 R C 2.314 178.630 176.300 0.027 0.000 1.127 262 R CA 1.195 57.304 56.100 0.015 0.000 0.968 262 R CB -0.395 29.909 30.300 0.006 0.000 0.861 262 R HN 0.199 nan 8.270 nan 0.000 0.440 263 L N 1.033 122.269 121.223 0.022 0.000 2.217 263 L HA -0.075 4.265 4.340 -0.000 0.000 0.211 263 L C 2.346 179.275 176.870 0.099 0.000 1.107 263 L CA 1.501 56.376 54.840 0.057 0.000 0.783 263 L CB -0.274 41.803 42.059 0.031 0.000 0.919 263 L HN -0.004 nan 8.230 nan 0.000 0.442 264 R N -1.237 119.310 120.500 0.079 0.000 2.055 264 R HA -0.127 4.213 4.340 -0.000 0.000 0.228 264 R C 2.046 178.396 176.300 0.085 0.000 1.143 264 R CA 1.885 58.041 56.100 0.094 0.000 0.945 264 R CB -0.583 29.760 30.300 0.071 0.000 0.841 264 R HN 0.322 nan 8.270 nan 0.000 0.429 265 T N 0.914 115.503 114.554 0.058 0.000 2.685 265 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 265 T C 1.792 176.520 174.700 0.046 0.000 1.034 265 T CA 1.687 63.815 62.100 0.045 0.000 1.149 265 T CB -0.402 68.484 68.868 0.030 0.000 0.860 265 T HN 0.511 nan 8.240 nan 0.000 0.449 266 A N 0.211 123.060 122.820 0.049 0.000 1.933 266 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 266 A C 2.680 180.299 177.584 0.059 0.000 1.175 266 A CA 1.465 53.523 52.037 0.036 0.000 0.628 266 A CB -1.127 17.886 19.000 0.021 0.000 0.814 266 A HN 0.655 nan 8.150 nan 0.000 0.444 267 C N -0.967 118.404 119.300 0.118 0.000 2.450 267 C HA -0.015 4.445 4.460 -0.000 0.000 0.279 267 C C 2.611 177.666 174.990 0.110 0.000 1.335 267 C CA 0.940 60.066 59.018 0.179 0.000 1.749 267 C CB -0.795 27.112 27.740 0.278 0.000 1.963 267 C HN 0.689 nan 8.230 nan 0.000 0.501 268 E N 1.316 121.571 120.200 0.092 0.000 2.072 268 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 268 E C 2.373 178.984 176.600 0.018 0.000 0.985 268 E CA 0.974 57.415 56.400 0.068 0.000 0.801 268 E CB -0.294 29.448 29.700 0.070 0.000 0.750 268 E HN 0.601 nan 8.360 nan 0.000 0.452 269 R N 0.165 120.672 120.500 0.012 0.000 2.073 269 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 269 R C 2.330 178.607 176.300 -0.038 0.000 1.134 269 R CA 1.515 57.607 56.100 -0.013 0.000 0.952 269 R CB -0.324 29.969 30.300 -0.011 0.000 0.850 269 R HN 0.137 nan 8.270 nan 0.000 0.433 270 A N 1.340 124.141 122.820 -0.032 0.000 1.908 270 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 270 A C 2.094 179.580 177.584 -0.163 0.000 1.181 270 A CA 1.798 53.799 52.037 -0.060 0.000 0.627 270 A CB -0.560 18.441 19.000 0.001 0.000 0.818 270 A HN 0.459 nan 8.150 nan 0.000 0.445 271 K N -0.470 119.801 120.400 -0.215 0.000 2.009 271 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 271 K C 2.287 178.721 176.600 -0.275 0.000 1.049 271 K CA 1.778 57.806 56.287 -0.433 0.000 0.929 271 K CB -0.218 32.151 32.500 -0.220 0.000 0.714 271 K HN 0.415 nan 8.250 nan 0.000 0.440 272 R N -0.172 120.249 120.500 -0.131 0.000 2.083 272 R HA -0.096 4.244 4.340 -0.000 0.000 0.237 272 R C 2.367 178.613 176.300 -0.089 0.000 1.137 272 R CA 2.186 58.236 56.100 -0.084 0.000 0.951 272 R CB -0.540 29.731 30.300 -0.048 0.000 0.851 272 R HN 0.315 nan 8.270 nan 0.000 0.434 273 T N 1.348 115.848 114.554 -0.090 0.000 2.699 273 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 273 T C 1.622 176.270 174.700 -0.086 0.000 1.036 273 T CA 1.132 63.186 62.100 -0.076 0.000 1.147 273 T CB -0.123 68.704 68.868 -0.068 0.000 0.862 273 T HN 0.178 nan 8.240 nan 0.000 0.446 274 L N 0.886 122.025 121.223 -0.139 0.000 2.552 274 L HA 0.056 4.396 4.340 -0.000 0.000 0.227 274 L C 2.266 179.090 176.870 -0.077 0.000 1.146 274 L CA 0.439 55.203 54.840 -0.126 0.000 0.858 274 L CB -0.265 41.648 42.059 -0.243 0.000 0.969 274 L HN 0.226 nan 8.230 nan 0.000 0.451 275 S N -1.562 114.089 115.700 -0.081 0.000 2.496 275 S HA -0.003 4.467 4.470 -0.000 0.000 0.224 275 S C 1.966 176.543 174.600 -0.039 0.000 0.996 275 S CA 0.520 58.689 58.200 -0.052 0.000 0.927 275 S CB 0.389 63.554 63.200 -0.058 0.000 0.774 275 S HN 0.306 nan 8.310 nan 0.000 0.524 276 S N 0.541 116.218 115.700 -0.039 0.000 2.641 276 S HA 0.277 4.747 4.470 -0.000 0.000 0.239 276 S C 0.809 175.395 174.600 -0.023 0.000 1.081 276 S CA -0.242 57.940 58.200 -0.029 0.000 0.904 276 S CB 0.408 63.590 63.200 -0.030 0.000 0.803 276 S HN 0.352 nan 8.310 nan 0.000 0.510 277 S N 1.231 116.915 115.700 -0.026 0.000 2.745 277 S HA 0.355 4.825 4.470 -0.000 0.000 0.292 277 S C 0.947 175.542 174.600 -0.009 0.000 1.133 277 S CA -0.494 57.695 58.200 -0.018 0.000 0.998 277 S CB 1.359 64.546 63.200 -0.022 0.000 1.087 277 S HN 0.481 nan 8.310 nan 0.000 0.551 278 T N -1.753 112.802 114.554 0.001 0.000 3.040 278 T HA 0.241 4.591 4.350 -0.000 0.000 0.250 278 T C 0.321 175.033 174.700 0.021 0.000 1.058 278 T CA -0.024 62.085 62.100 0.015 0.000 0.988 278 T CB 0.038 68.917 68.868 0.018 0.000 0.993 278 T HN 0.508 nan 8.240 nan 0.000 0.519 279 Q N 0.008 119.814 119.800 0.010 0.000 2.528 279 Q HA 0.738 5.078 4.340 -0.000 0.000 0.289 279 Q C -1.895 174.104 176.000 -0.001 0.000 1.091 279 Q CA -0.959 54.854 55.803 0.016 0.000 0.797 279 Q CB 2.437 31.185 28.738 0.015 0.000 1.466 279 Q HN 0.356 nan 8.270 nan 0.000 0.436 280 A N 0.571 123.394 122.820 0.006 0.000 2.583 280 A HA 0.810 5.130 4.320 -0.000 0.000 0.289 280 A C -1.503 176.074 177.584 -0.012 0.000 1.151 280 A CA -0.156 51.873 52.037 -0.013 0.000 0.695 280 A CB 1.817 20.804 19.000 -0.022 0.000 1.290 280 A HN 0.698 nan 8.150 nan 0.000 0.419 281 S N 0.018 115.695 115.700 -0.039 0.000 2.546 281 S HA 0.737 5.207 4.470 -0.000 0.000 0.274 281 S C -1.215 173.322 174.600 -0.105 0.000 1.121 281 S CA -0.599 57.559 58.200 -0.071 0.000 0.887 281 S CB 1.253 64.404 63.200 -0.082 0.000 1.094 281 S HN 0.792 nan 8.310 nan 0.000 0.474 282 I N 2.182 122.643 120.570 -0.182 0.000 2.389 282 I HA 0.471 4.641 4.170 -0.000 0.000 0.288 282 I C -0.386 175.612 176.117 -0.200 0.000 0.999 282 I CA -0.326 60.835 61.300 -0.233 0.000 1.129 282 I CB 1.265 38.986 38.000 -0.466 0.000 1.288 282 I HN 0.877 nan 8.210 nan 0.000 0.444 283 E N 6.723 126.880 120.200 -0.071 0.000 3.117 283 E HA 0.332 4.682 4.350 -0.000 0.000 0.262 283 E C -1.039 175.683 176.600 0.202 0.000 1.202 283 E CA -0.464 56.005 56.400 0.115 0.000 0.853 283 E CB 1.471 31.080 29.700 -0.150 0.000 1.426 283 E HN 0.382 nan 8.360 nan 0.000 0.387 284 I N 2.377 123.057 120.570 0.183 0.000 2.322 284 I HA 0.023 4.193 4.170 -0.000 0.000 0.292 284 I C -0.027 176.189 176.117 0.164 0.000 1.060 284 I CA -0.615 60.772 61.300 0.145 0.000 1.309 284 I CB 0.182 38.236 38.000 0.090 0.000 1.415 284 I HN 0.223 nan 8.210 nan 0.000 0.492 285 D N 4.935 125.447 120.400 0.187 0.000 2.412 285 D HA 0.172 4.812 4.640 -0.000 0.000 0.257 285 D C 0.549 176.881 176.300 0.054 0.000 1.217 285 D CA -0.118 53.966 54.000 0.141 0.000 0.897 285 D CB 0.363 41.248 40.800 0.142 0.000 1.132 285 D HN 0.561 nan 8.370 nan 0.000 0.493 286 S N 1.515 117.224 115.700 0.015 0.000 3.578 286 S HA -0.193 4.277 4.470 -0.000 0.000 0.449 286 S C 0.407 175.011 174.600 0.006 0.000 0.853 286 S CA 0.171 58.379 58.200 0.013 0.000 1.348 286 S CB -1.025 62.183 63.200 0.013 0.000 0.907 286 S HN 0.556 nan 8.310 nan 0.000 0.627 287 L N 3.827 125.049 121.223 -0.002 0.000 2.034 287 L HA 0.439 4.779 4.340 -0.000 0.000 0.203 287 L C 0.506 177.352 176.870 -0.040 0.000 1.074 287 L CA 1.962 56.760 54.840 -0.070 0.000 0.748 287 L CB -0.189 41.737 42.059 -0.221 0.000 0.905 287 L HN 0.813 nan 8.230 nan 0.000 0.439 288 Y N -0.226 119.976 120.300 -0.162 0.000 2.457 288 Y HA 0.318 4.868 4.550 -0.001 0.000 0.343 288 Y C 0.111 176.040 175.900 0.049 0.000 0.994 288 Y CA -1.105 56.943 58.100 -0.086 0.000 1.031 288 Y CB 1.109 39.470 38.460 -0.164 0.000 1.246 288 Y HN 0.325 nan 8.280 nan 0.000 0.449 289 E N 3.811 123.808 120.200 -0.337 0.000 2.403 289 E HA -0.299 4.050 4.350 -0.000 0.000 0.241 289 E C 1.034 177.624 176.600 -0.017 0.000 1.201 289 E CA 1.019 57.314 56.400 -0.175 0.000 0.721 289 E CB -1.290 28.376 29.700 -0.055 0.000 1.245 289 E HN 1.212 nan 8.360 nan 0.000 0.392 290 G N -0.527 108.260 108.800 -0.021 0.000 2.189 290 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.267 290 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.267 290 G C 0.463 175.394 174.900 0.051 0.000 0.975 290 G CA 0.532 45.638 45.100 0.011 0.000 0.644 290 G HN 0.449 nan 8.290 nan 0.000 0.537 291 I N 1.024 121.661 120.570 0.113 0.000 2.638 291 I HA 0.287 4.457 4.170 -0.000 0.000 0.286 291 I C -0.242 175.936 176.117 0.102 0.000 1.088 291 I CA -0.419 60.972 61.300 0.153 0.000 1.397 291 I CB 0.609 38.778 38.000 0.282 0.000 1.414 291 I HN -0.086 nan 8.210 nan 0.000 0.566 292 D N 4.443 124.859 120.400 0.027 0.000 2.233 292 D HA 0.277 4.917 4.640 -0.000 0.000 0.240 292 D C -0.827 175.437 176.300 -0.060 0.000 1.074 292 D CA -0.129 53.780 54.000 -0.152 0.000 0.838 292 D CB 1.427 41.941 40.800 -0.478 0.000 1.124 292 D HN 0.144 nan 8.370 nan 0.000 0.475 293 F N 3.609 123.432 119.950 -0.212 0.000 2.361 293 F HA 0.331 4.858 4.527 0.001 0.000 0.364 293 F C -1.119 174.647 175.800 -0.058 0.000 1.120 293 F CA -0.912 57.031 58.000 -0.096 0.000 1.102 293 F CB 0.054 39.026 39.000 -0.047 0.000 1.183 293 F HN 0.244 nan 8.300 nan 0.000 0.476 294 Y N 4.468 124.645 120.300 -0.204 0.000 2.332 294 Y HA 0.481 5.031 4.550 0.000 0.000 0.326 294 Y C 0.344 175.988 175.900 -0.425 0.000 0.978 294 Y CA -0.932 56.989 58.100 -0.299 0.000 1.205 294 Y CB 1.884 40.277 38.460 -0.111 0.000 1.131 294 Y HN 0.591 nan 8.280 nan 0.000 0.462 295 T N -1.284 113.002 114.554 -0.448 0.000 2.778 295 T HA 0.687 5.037 4.350 -0.000 0.000 0.293 295 T C -0.332 174.245 174.700 -0.206 0.000 1.144 295 T CA -0.855 61.051 62.100 -0.324 0.000 1.010 295 T CB 1.647 70.264 68.868 -0.418 0.000 1.325 295 T HN 0.507 nan 8.240 nan 0.000 0.515 296 S N -0.094 115.573 115.700 -0.055 0.000 2.759 296 S HA 0.870 5.340 4.470 -0.000 0.000 0.310 296 S C -0.794 173.910 174.600 0.174 0.000 1.123 296 S CA -0.867 57.346 58.200 0.021 0.000 0.959 296 S CB 1.312 64.532 63.200 0.034 0.000 1.172 296 S HN 1.329 nan 8.310 nan 0.000 0.539 297 I N 0.314 121.000 120.570 0.193 0.000 2.710 297 I HA 0.427 4.597 4.170 -0.000 0.000 0.290 297 I C -0.637 175.573 176.117 0.155 0.000 1.318 297 I CA -0.115 61.347 61.300 0.270 0.000 1.045 297 I CB 2.047 40.307 38.000 0.434 0.000 1.307 297 I HN 0.791 nan 8.210 nan 0.000 0.424 298 T N 4.821 119.455 114.554 0.133 0.000 2.874 298 T HA 0.290 4.640 4.350 -0.000 0.000 0.281 298 T C 1.091 175.862 174.700 0.118 0.000 0.994 298 T CA -0.274 61.884 62.100 0.097 0.000 1.015 298 T CB 1.266 70.180 68.868 0.077 0.000 1.028 298 T HN 0.773 nan 8.240 nan 0.000 0.523 299 R N 1.666 122.229 120.500 0.106 0.000 2.073 299 R HA 0.025 4.365 4.340 -0.000 0.000 0.229 299 R C 2.252 178.657 176.300 0.174 0.000 1.120 299 R CA 1.495 57.691 56.100 0.160 0.000 0.967 299 R CB -0.726 29.640 30.300 0.110 0.000 0.862 299 R HN 0.656 nan 8.270 nan 0.000 0.436 300 A N 1.338 124.217 122.820 0.099 0.000 1.940 300 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 300 A C 2.209 179.812 177.584 0.031 0.000 1.176 300 A CA 1.427 53.501 52.037 0.060 0.000 0.631 300 A CB -0.412 18.611 19.000 0.038 0.000 0.814 300 A HN 0.373 nan 8.150 nan 0.000 0.446 301 R N -2.045 118.480 120.500 0.040 0.000 2.092 301 R HA -0.047 4.293 4.340 -0.000 0.000 0.231 301 R C 1.917 178.189 176.300 -0.046 0.000 1.119 301 R CA 1.447 57.535 56.100 -0.020 0.000 0.970 301 R CB -0.425 29.869 30.300 -0.010 0.000 0.864 301 R HN 0.624 nan 8.270 nan 0.000 0.440 302 F N 2.166 122.065 119.950 -0.085 0.000 2.060 302 F HA -0.159 4.368 4.527 0.000 0.000 0.295 302 F C 1.746 177.491 175.800 -0.091 0.000 1.120 302 F CA 1.632 59.584 58.000 -0.080 0.000 1.205 302 F CB -0.232 38.772 39.000 0.006 0.000 0.986 302 F HN -0.051 nan 8.300 nan 0.000 0.470 303 E N -0.354 119.756 120.200 -0.149 0.000 2.233 303 E HA -0.297 4.053 4.350 -0.000 0.000 0.199 303 E C 1.935 178.327 176.600 -0.347 0.000 1.004 303 E CA 1.384 57.661 56.400 -0.206 0.000 0.819 303 E CB -0.331 29.417 29.700 0.079 0.000 0.738 303 E HN 0.420 nan 8.360 nan 0.000 0.478 304 E N 1.056 121.107 120.200 -0.249 0.000 2.016 304 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 304 E C 1.877 178.292 176.600 -0.308 0.000 0.985 304 E CA 0.633 56.897 56.400 -0.227 0.000 0.802 304 E CB -0.243 29.371 29.700 -0.143 0.000 0.762 304 E HN 0.106 nan 8.360 nan 0.000 0.448 305 L N 1.339 122.352 121.223 -0.351 0.000 2.357 305 L HA -0.195 4.145 4.340 -0.000 0.000 0.220 305 L C 1.046 177.670 176.870 -0.410 0.000 1.123 305 L CA 1.534 56.165 54.840 -0.348 0.000 0.782 305 L CB -0.466 41.383 42.059 -0.350 0.000 0.910 305 L HN 0.206 nan 8.230 nan 0.000 0.442 306 N N -1.735 116.575 118.700 -0.649 0.000 2.241 306 N HA 0.254 4.994 4.740 -0.000 0.000 0.238 306 N C 1.556 176.562 175.510 -0.840 0.000 1.244 306 N CA 0.684 53.240 53.050 -0.822 0.000 0.880 306 N CB 0.582 38.237 38.487 -1.386 0.000 1.179 306 N HN 0.207 nan 8.380 nan 0.000 0.513 307 A N 2.488 125.006 122.820 -0.502 0.000 1.903 307 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 307 A C 2.071 179.556 177.584 -0.166 0.000 1.191 307 A CA 2.112 53.985 52.037 -0.273 0.000 0.638 307 A CB -0.492 18.409 19.000 -0.165 0.000 0.823 307 A HN 0.473 nan 8.150 nan 0.000 0.451 308 D N -0.056 120.252 120.400 -0.154 0.000 2.117 308 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 308 D C 1.994 178.272 176.300 -0.036 0.000 0.987 308 D CA 1.427 55.382 54.000 -0.076 0.000 0.829 308 D CB -0.540 40.219 40.800 -0.069 0.000 0.961 308 D HN 0.502 nan 8.370 nan 0.000 0.460 309 L N -0.771 120.410 121.223 -0.070 0.000 2.044 309 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 309 L C 2.755 179.777 176.870 0.254 0.000 1.075 309 L CA 0.757 55.644 54.840 0.077 0.000 0.747 309 L CB -0.436 41.703 42.059 0.133 0.000 0.903 309 L HN -0.078 nan 8.230 nan 0.000 0.435 310 F N 0.441 120.412 119.950 0.033 0.000 2.014 310 F HA -0.183 4.344 4.527 -0.001 0.000 0.295 310 F C 2.793 178.587 175.800 -0.010 0.000 1.145 310 F CA 1.219 59.205 58.000 -0.024 0.000 1.178 310 F CB -1.312 37.622 39.000 -0.110 0.000 0.972 310 F HN 0.021 nan 8.300 nan 0.000 0.476 311 R N 0.509 121.135 120.500 0.210 0.000 2.153 311 R HA -0.199 4.141 4.340 -0.000 0.000 0.252 311 R C 2.240 178.591 176.300 0.085 0.000 1.158 311 R CA 1.721 57.885 56.100 0.107 0.000 0.975 311 R CB -0.999 29.337 30.300 0.061 0.000 0.871 311 R HN 0.410 nan 8.270 nan 0.000 0.450 312 G N -0.720 108.135 108.800 0.092 0.000 2.535 312 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 312 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 312 G C 1.303 176.274 174.900 0.118 0.000 1.122 312 G CA 1.050 46.201 45.100 0.085 0.000 0.769 312 G HN 0.587 nan 8.290 nan 0.000 0.549 313 T N -0.859 113.765 114.554 0.118 0.000 3.035 313 T HA 0.117 4.467 4.350 -0.000 0.000 0.268 313 T C 2.179 177.043 174.700 0.274 0.000 1.109 313 T CA 0.154 62.330 62.100 0.126 0.000 1.119 313 T CB -0.127 68.718 68.868 -0.038 0.000 0.900 313 T HN 0.189 nan 8.240 nan 0.000 0.503 314 L N 0.843 122.138 121.223 0.121 0.000 2.456 314 L HA -0.027 4.313 4.340 -0.000 0.000 0.224 314 L C 2.032 178.857 176.870 -0.075 0.000 1.148 314 L CA 1.063 55.873 54.840 -0.050 0.000 0.825 314 L CB -0.591 41.345 42.059 -0.205 0.000 0.937 314 L HN 0.252 nan 8.230 nan 0.000 0.450 315 D N 0.382 120.802 120.400 0.034 0.000 2.091 315 D HA -0.085 4.555 4.640 -0.000 0.000 0.199 315 D C -0.459 175.852 176.300 0.019 0.000 0.980 315 D CA 1.042 55.053 54.000 0.018 0.000 0.831 315 D CB -1.328 39.499 40.800 0.045 0.000 0.987 315 D HN 0.204 nan 8.370 nan 0.000 0.460 316 P HA -0.060 nan 4.420 nan 0.000 0.225 316 P C 1.599 178.886 177.300 -0.022 0.000 1.148 316 P CA 0.469 63.548 63.100 -0.036 0.000 0.779 316 P CB 0.219 31.810 31.700 -0.182 0.000 0.780 317 V N 0.568 120.499 119.914 0.028 0.000 2.307 317 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 317 V C 2.250 178.355 176.094 0.017 0.000 1.045 317 V CA 1.873 64.202 62.300 0.047 0.000 1.024 317 V CB -1.034 30.791 31.823 0.004 0.000 0.651 317 V HN 0.241 nan 8.190 nan 0.000 0.449 318 E N 0.145 120.318 120.200 -0.044 0.000 2.150 318 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 318 E C 2.039 178.660 176.600 0.034 0.000 0.985 318 E CA 1.099 57.510 56.400 0.018 0.000 0.814 318 E CB -0.143 29.562 29.700 0.008 0.000 0.752 318 E HN 0.411 nan 8.360 nan 0.000 0.466 319 K N 0.716 121.124 120.400 0.014 0.000 2.486 319 K HA 0.034 4.354 4.320 -0.000 0.000 0.194 319 K C 1.497 178.106 176.600 0.015 0.000 1.033 319 K CA 0.709 57.003 56.287 0.011 0.000 1.004 319 K CB 0.189 32.687 32.500 -0.004 0.000 0.798 319 K HN 0.116 nan 8.250 nan 0.000 0.495 320 A N -0.241 122.595 122.820 0.026 0.000 1.993 320 A HA 0.159 4.479 4.320 -0.000 0.000 0.207 320 A C 1.795 179.419 177.584 0.067 0.000 1.224 320 A CA 0.052 52.111 52.037 0.037 0.000 0.749 320 A CB -0.268 18.751 19.000 0.032 0.000 0.884 320 A HN 0.231 nan 8.150 nan 0.000 0.467 321 L N -0.411 120.869 121.223 0.095 0.000 2.079 321 L HA -0.205 4.134 4.340 -0.000 0.000 0.210 321 L C 2.891 179.805 176.870 0.075 0.000 1.081 321 L CA 1.389 56.296 54.840 0.112 0.000 0.752 321 L CB -0.355 41.798 42.059 0.155 0.000 0.896 321 L HN 0.399 nan 8.230 nan 0.000 0.433 322 R N -0.263 120.272 120.500 0.059 0.000 2.056 322 R HA -0.132 4.208 4.340 -0.000 0.000 0.227 322 R C 1.873 178.194 176.300 0.036 0.000 1.149 322 R CA 1.528 57.653 56.100 0.043 0.000 0.937 322 R CB -0.412 29.909 30.300 0.035 0.000 0.835 322 R HN 0.222 nan 8.270 nan 0.000 0.430 323 D N 0.432 120.851 120.400 0.032 0.000 2.271 323 D HA -0.136 4.504 4.640 -0.000 0.000 0.207 323 D C 1.010 177.328 176.300 0.031 0.000 0.983 323 D CA 1.256 55.272 54.000 0.027 0.000 0.878 323 D CB 0.006 40.820 40.800 0.023 0.000 0.920 323 D HN 0.298 nan 8.370 nan 0.000 0.479 324 A N -0.122 122.721 122.820 0.038 0.000 2.379 324 A HA 0.070 4.390 4.320 -0.000 0.000 0.236 324 A C 0.353 177.959 177.584 0.036 0.000 1.272 324 A CA -0.156 51.905 52.037 0.039 0.000 0.886 324 A CB 0.007 19.036 19.000 0.048 0.000 0.962 324 A HN -0.030 nan 8.150 nan 0.000 0.504 325 K N -0.769 119.651 120.400 0.033 0.000 3.096 325 K HA -0.175 4.145 4.320 -0.000 0.000 0.266 325 K C -0.673 175.943 176.600 0.028 0.000 1.043 325 K CA 0.861 57.165 56.287 0.028 0.000 0.758 325 K CB -2.373 30.141 32.500 0.024 0.000 1.260 325 K HN 0.569 nan 8.250 nan 0.000 0.481 326 L N -0.280 120.964 121.223 0.036 0.000 2.371 326 L HA 0.402 4.742 4.340 -0.000 0.000 0.262 326 L C 0.037 176.930 176.870 0.040 0.000 1.006 326 L CA -1.142 53.718 54.840 0.033 0.000 0.818 326 L CB 2.103 44.184 42.059 0.036 0.000 1.354 326 L HN -0.043 nan 8.230 nan 0.000 0.415 327 D N 0.020 120.435 120.400 0.024 0.000 2.229 327 D HA 0.203 4.843 4.640 -0.000 0.000 0.249 327 D C 0.789 177.106 176.300 0.029 0.000 1.027 327 D CA -0.506 53.504 54.000 0.016 0.000 0.923 327 D CB 1.524 42.320 40.800 -0.006 0.000 1.174 327 D HN 0.492 nan 8.370 nan 0.000 0.443 328 K N 0.086 120.481 120.400 -0.008 0.000 2.228 328 K HA -0.190 4.130 4.320 -0.000 0.000 0.205 328 K C 1.256 177.904 176.600 0.079 0.000 1.045 328 K CA 1.879 58.151 56.287 -0.025 0.000 0.931 328 K CB -0.503 31.726 32.500 -0.452 0.000 0.727 328 K HN 0.218 nan 8.250 nan 0.000 0.458 329 S N -0.374 115.328 115.700 0.003 0.000 2.631 329 S HA 0.071 4.541 4.470 -0.000 0.000 0.217 329 S C 1.412 176.001 174.600 -0.018 0.000 0.958 329 S CA -0.196 58.012 58.200 0.014 0.000 0.920 329 S CB 0.072 63.262 63.200 -0.017 0.000 0.776 329 S HN 0.388 nan 8.310 nan 0.000 0.517 330 Q N 0.324 120.099 119.800 -0.041 0.000 2.282 330 Q HA 0.310 4.650 4.340 -0.000 0.000 0.206 330 Q C -0.522 175.285 176.000 -0.321 0.000 0.878 330 Q CA -0.074 55.631 55.803 -0.162 0.000 0.944 330 Q CB 0.386 29.071 28.738 -0.087 0.000 1.100 330 Q HN 0.472 nan 8.270 nan 0.000 0.509 331 I N 1.296 121.780 120.570 -0.144 0.000 2.308 331 I HA 0.054 4.224 4.170 -0.000 0.000 0.293 331 I C 0.700 176.693 176.117 -0.206 0.000 1.078 331 I CA 0.324 61.526 61.300 -0.162 0.000 1.292 331 I CB 0.345 38.334 38.000 -0.018 0.000 1.423 331 I HN 0.195 nan 8.210 nan 0.000 0.493 332 H N 3.524 122.579 119.070 -0.026 0.000 2.363 332 H HA -0.006 4.550 4.556 -0.000 0.000 0.301 332 H C -0.291 174.991 175.328 -0.076 0.000 1.074 332 H CA 0.940 56.964 56.048 -0.040 0.000 1.354 332 H CB 0.287 30.032 29.762 -0.028 0.000 1.397 332 H HN 0.553 nan 8.280 nan 0.000 0.516 333 D N -0.102 120.302 120.400 0.005 0.000 2.649 333 D HA 0.385 5.025 4.640 -0.000 0.000 0.249 333 D C -0.790 175.414 176.300 -0.160 0.000 1.112 333 D CA -0.422 53.535 54.000 -0.072 0.000 0.850 333 D CB 2.338 43.116 40.800 -0.036 0.000 1.399 333 D HN 0.071 nan 8.370 nan 0.000 0.503 334 I N 1.007 121.440 120.570 -0.229 0.000 2.562 334 I HA 0.573 4.743 4.170 -0.000 0.000 0.301 334 I C -0.689 175.286 176.117 -0.236 0.000 1.003 334 I CA -1.151 59.996 61.300 -0.255 0.000 1.127 334 I CB 1.922 39.700 38.000 -0.370 0.000 1.304 334 I HN 0.019 nan 8.210 nan 0.000 0.446 335 V N 6.334 126.140 119.914 -0.180 0.000 2.447 335 V HA 0.352 4.472 4.120 -0.000 0.000 0.292 335 V C -0.119 175.926 176.094 -0.081 0.000 1.021 335 V CA -0.530 61.620 62.300 -0.249 0.000 0.850 335 V CB 1.712 33.395 31.823 -0.233 0.000 1.005 335 V HN 0.471 nan 8.190 nan 0.000 0.426 336 L N 5.600 126.770 121.223 -0.089 0.000 2.367 336 L HA 0.622 4.962 4.340 -0.000 0.000 0.275 336 L C -0.383 176.547 176.870 0.100 0.000 1.129 336 L CA -0.212 54.658 54.840 0.050 0.000 0.839 336 L CB 1.212 43.271 42.059 0.001 0.000 1.133 336 L HN 0.343 nan 8.230 nan 0.000 0.453 337 V N 1.323 121.337 119.914 0.167 0.000 3.007 337 V HA 0.873 4.993 4.120 -0.000 0.000 0.311 337 V C 0.176 176.363 176.094 0.155 0.000 1.120 337 V CA -0.429 61.959 62.300 0.147 0.000 0.980 337 V CB 1.790 33.691 31.823 0.130 0.000 1.033 337 V HN 1.010 nan 8.190 nan 0.000 0.429 338 G N 2.249 111.122 108.800 0.121 0.000 2.722 338 G HA2 0.162 4.122 3.960 -0.000 0.000 0.686 338 G HA3 0.162 4.122 3.960 -0.000 0.000 0.686 338 G C 0.716 175.676 174.900 0.100 0.000 1.282 338 G CA -0.041 45.128 45.100 0.115 0.000 0.817 338 G HN 1.566 nan 8.290 nan 0.000 0.605 339 G N -0.157 108.690 108.800 0.078 0.000 2.471 339 G HA2 0.104 4.064 3.960 -0.000 0.000 0.219 339 G HA3 0.104 4.064 3.960 -0.000 0.000 0.219 339 G C 1.910 176.849 174.900 0.065 0.000 1.125 339 G CA 1.781 46.915 45.100 0.056 0.000 0.775 339 G HN 1.231 nan 8.290 nan 0.000 0.548 340 S N 0.242 116.007 115.700 0.108 0.000 2.515 340 S HA -0.073 4.397 4.470 -0.000 0.000 0.231 340 S C 2.463 177.075 174.600 0.020 0.000 0.987 340 S CA 1.371 59.638 58.200 0.111 0.000 0.936 340 S CB -0.213 63.151 63.200 0.272 0.000 0.766 340 S HN 0.678 nan 8.310 nan 0.000 0.528 341 T N -0.302 114.286 114.554 0.057 0.000 3.215 341 T HA 0.143 4.493 4.350 -0.000 0.000 0.254 341 T C 1.302 175.973 174.700 -0.049 0.000 1.149 341 T CA 0.152 62.269 62.100 0.027 0.000 1.042 341 T CB -0.187 68.750 68.868 0.116 0.000 0.966 341 T HN 0.284 nan 8.240 nan 0.000 0.534 342 R N 0.433 120.904 120.500 -0.048 0.000 2.254 342 R HA 0.241 4.581 4.340 -0.000 0.000 0.195 342 R C 0.314 176.557 176.300 -0.094 0.000 0.957 342 R CA -0.096 55.970 56.100 -0.056 0.000 1.024 342 R CB 0.028 30.309 30.300 -0.031 0.000 0.952 342 R HN 0.399 nan 8.270 nan 0.000 0.484 343 I N 3.862 124.342 120.570 -0.150 0.000 2.818 343 I HA -0.024 4.146 4.170 -0.000 0.000 0.285 343 I C -1.497 174.493 176.117 -0.211 0.000 1.160 343 I CA -1.388 59.786 61.300 -0.211 0.000 1.370 343 I CB -0.228 37.489 38.000 -0.471 0.000 1.440 343 I HN -0.211 nan 8.210 nan 0.000 0.555 344 P HA -0.249 nan 4.420 nan 0.000 0.218 344 P C 1.700 178.923 177.300 -0.128 0.000 1.154 344 P CA 1.482 64.524 63.100 -0.097 0.000 0.872 344 P CB 0.261 31.935 31.700 -0.044 0.000 0.790 345 K N -0.034 120.276 120.400 -0.150 0.000 2.026 345 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 345 K C 2.014 178.466 176.600 -0.247 0.000 1.048 345 K CA 1.396 57.598 56.287 -0.141 0.000 0.929 345 K CB -1.300 31.177 32.500 -0.038 0.000 0.713 345 K HN 0.053 nan 8.250 nan 0.000 0.439 346 I N 0.756 121.038 120.570 -0.480 0.000 2.264 346 I HA -0.339 3.831 4.170 -0.000 0.000 0.248 346 I C 2.402 178.333 176.117 -0.309 0.000 1.111 346 I CA 1.472 62.508 61.300 -0.440 0.000 1.382 346 I CB -0.147 37.521 38.000 -0.553 0.000 1.060 346 I HN 0.332 nan 8.210 nan 0.000 0.418 347 Q N 0.035 119.678 119.800 -0.262 0.000 2.049 347 Q HA -0.244 4.096 4.340 -0.000 0.000 0.198 347 Q C 2.190 178.109 176.000 -0.134 0.000 0.971 347 Q CA 1.271 56.946 55.803 -0.212 0.000 0.833 347 Q CB -0.100 28.542 28.738 -0.159 0.000 0.896 347 Q HN 0.198 nan 8.270 nan 0.000 0.434 348 K N 1.097 121.435 120.400 -0.104 0.000 2.074 348 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 348 K C 1.742 178.327 176.600 -0.024 0.000 1.048 348 K CA 1.243 57.499 56.287 -0.051 0.000 0.926 348 K CB -0.245 32.232 32.500 -0.038 0.000 0.713 348 K HN 0.131 nan 8.250 nan 0.000 0.444 349 L N -0.206 120.993 121.223 -0.040 0.000 2.056 349 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 349 L C 2.222 179.118 176.870 0.044 0.000 1.078 349 L CA 0.507 55.350 54.840 0.004 0.000 0.749 349 L CB -0.440 41.615 42.059 -0.006 0.000 0.901 349 L HN 0.233 nan 8.230 nan 0.000 0.433 350 L N -0.092 121.117 121.223 -0.025 0.000 2.044 350 L HA -0.203 4.137 4.340 -0.000 0.000 0.205 350 L C 2.509 179.510 176.870 0.218 0.000 1.075 350 L CA 1.750 56.618 54.840 0.046 0.000 0.747 350 L CB -0.815 41.086 42.059 -0.263 0.000 0.903 350 L HN 0.282 nan 8.230 nan 0.000 0.435 351 Q N -0.675 119.175 119.800 0.084 0.000 2.030 351 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 351 Q C 1.734 177.815 176.000 0.134 0.000 0.986 351 Q CA 2.294 58.158 55.803 0.101 0.000 0.843 351 Q CB -0.098 28.650 28.738 0.017 0.000 0.904 351 Q HN 0.527 nan 8.270 nan 0.000 0.420 352 D N 0.094 120.550 120.400 0.093 0.000 2.104 352 D HA -0.187 4.452 4.640 -0.000 0.000 0.194 352 D C 1.573 177.919 176.300 0.077 0.000 0.994 352 D CA 1.080 55.121 54.000 0.069 0.000 0.830 352 D CB -0.606 40.225 40.800 0.051 0.000 0.959 352 D HN 0.303 nan 8.370 nan 0.000 0.452 353 F N 0.575 120.512 119.950 -0.021 0.000 2.115 353 F HA -0.231 4.296 4.527 -0.000 0.000 0.300 353 F C 1.637 177.294 175.800 -0.239 0.000 1.092 353 F CA 1.323 59.241 58.000 -0.137 0.000 1.245 353 F CB -0.358 38.525 39.000 -0.195 0.000 0.995 353 F HN -0.131 nan 8.300 nan 0.000 0.481 354 F N 0.740 120.666 119.950 -0.039 0.000 2.692 354 F HA 0.192 4.718 4.527 -0.000 0.000 0.303 354 F C 0.347 176.081 175.800 -0.110 0.000 1.114 354 F CA 0.241 58.166 58.000 -0.125 0.000 1.361 354 F CB -1.032 37.972 39.000 0.006 0.000 1.063 354 F HN -0.019 nan 8.300 nan 0.000 0.550 355 N N 0.141 118.852 118.700 0.019 0.000 2.765 355 N HA -0.121 4.619 4.740 -0.000 0.000 0.254 355 N C 0.945 176.471 175.510 0.028 0.000 1.094 355 N CA 0.284 53.332 53.050 -0.004 0.000 0.680 355 N CB -1.267 37.197 38.487 -0.038 0.000 0.902 355 N HN 0.506 nan 8.380 nan 0.000 0.557 356 G N -0.826 107.996 108.800 0.037 0.000 2.257 356 G HA2 -0.464 3.496 3.960 -0.000 0.000 0.267 356 G HA3 -0.464 3.496 3.960 -0.000 0.000 0.267 356 G C 0.404 175.316 174.900 0.020 0.000 0.984 356 G CA 1.071 46.184 45.100 0.022 0.000 0.626 356 G HN 0.707 nan 8.290 nan 0.000 0.540 357 K N 1.077 121.499 120.400 0.037 0.000 2.559 357 K HA 0.287 4.607 4.320 -0.000 0.000 0.279 357 K C 0.555 177.144 176.600 -0.017 0.000 0.967 357 K CA 0.484 56.778 56.287 0.013 0.000 1.000 357 K CB 0.330 32.842 32.500 0.020 0.000 0.890 357 K HN 0.304 nan 8.250 nan 0.000 0.501 358 E N 2.172 122.350 120.200 -0.037 0.000 2.319 358 E HA 0.337 4.687 4.350 -0.000 0.000 0.268 358 E C -1.111 175.437 176.600 -0.086 0.000 1.050 358 E CA -0.315 56.056 56.400 -0.049 0.000 0.878 358 E CB 0.593 30.271 29.700 -0.036 0.000 1.066 358 E HN 0.434 nan 8.360 nan 0.000 0.406 359 L N 3.479 124.647 121.223 -0.092 0.000 2.296 359 L HA 0.396 4.735 4.340 -0.000 0.000 0.286 359 L C -0.037 176.750 176.870 -0.139 0.000 1.023 359 L CA -0.617 54.142 54.840 -0.134 0.000 0.812 359 L CB 1.337 43.315 42.059 -0.135 0.000 1.223 359 L HN 0.357 nan 8.230 nan 0.000 0.421 360 N N 3.908 122.468 118.700 -0.234 0.000 2.416 360 N HA 0.102 4.842 4.740 -0.000 0.000 0.265 360 N C 0.136 175.453 175.510 -0.322 0.000 1.195 360 N CA 0.016 52.855 53.050 -0.353 0.000 0.943 360 N CB 0.891 38.925 38.487 -0.755 0.000 1.115 360 N HN 0.610 nan 8.380 nan 0.000 0.481 361 K N -1.263 119.165 120.400 0.047 0.000 2.617 361 K HA 0.220 4.540 4.320 -0.000 0.000 0.184 361 K C 0.939 177.651 176.600 0.186 0.000 1.295 361 K CA -0.362 56.019 56.287 0.156 0.000 1.112 361 K CB -0.064 32.452 32.500 0.027 0.000 1.069 361 K HN 0.013 nan 8.250 nan 0.000 0.570 362 S N 1.816 117.645 115.700 0.215 0.000 2.389 362 S HA -0.159 4.311 4.470 -0.000 0.000 0.229 362 S C 1.014 175.599 174.600 -0.025 0.000 1.048 362 S CA 1.288 59.526 58.200 0.063 0.000 1.117 362 S CB -0.628 62.582 63.200 0.016 0.000 1.020 362 S HN 0.403 nan 8.310 nan 0.000 0.430 363 I N 3.526 124.001 120.570 -0.158 0.000 2.662 363 I HA -0.024 4.146 4.170 -0.000 0.000 0.285 363 I C 0.036 176.112 176.117 -0.068 0.000 1.161 363 I CA -0.215 60.928 61.300 -0.262 0.000 1.415 363 I CB -0.213 37.407 38.000 -0.633 0.000 1.385 363 I HN 0.259 nan 8.210 nan 0.000 0.552 364 N N 9.697 128.367 118.700 -0.049 0.000 2.160 364 N HA -0.085 4.655 4.740 -0.000 0.000 0.283 364 N C -1.450 174.073 175.510 0.022 0.000 1.363 364 N CA -0.446 52.602 53.050 -0.004 0.000 0.848 364 N CB 0.192 38.678 38.487 -0.002 0.000 1.127 364 N HN 0.508 nan 8.380 nan 0.000 0.493 365 P HA -0.177 nan 4.420 nan 0.000 0.218 365 P C 0.834 178.174 177.300 0.066 0.000 1.148 365 P CA 1.143 64.291 63.100 0.080 0.000 0.822 365 P CB 0.256 32.003 31.700 0.077 0.000 0.784 366 D N 0.644 121.069 120.400 0.041 0.000 2.280 366 D HA -0.187 4.453 4.640 -0.000 0.000 0.206 366 D C 1.318 177.640 176.300 0.036 0.000 0.988 366 D CA 1.299 55.314 54.000 0.026 0.000 0.886 366 D CB -0.040 40.760 40.800 -0.000 0.000 0.914 366 D HN 0.451 nan 8.370 nan 0.000 0.473 367 E N -2.752 117.478 120.200 0.050 0.000 2.798 367 E HA 0.209 4.559 4.350 -0.000 0.000 0.170 367 E C 1.190 177.847 176.600 0.096 0.000 0.912 367 E CA 0.265 56.703 56.400 0.064 0.000 1.349 367 E CB -0.431 29.302 29.700 0.056 0.000 1.023 367 E HN 0.088 nan 8.360 nan 0.000 0.475 368 A N 1.525 124.394 122.820 0.081 0.000 1.883 368 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 368 A C 2.258 179.917 177.584 0.125 0.000 1.186 368 A CA 1.993 54.078 52.037 0.081 0.000 0.624 368 A CB -0.719 18.361 19.000 0.134 0.000 0.822 368 A HN 0.140 nan 8.150 nan 0.000 0.444 369 V N -0.057 119.913 119.914 0.094 0.000 2.233 369 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 369 V C 3.063 179.193 176.094 0.060 0.000 1.050 369 V CA 2.113 64.449 62.300 0.060 0.000 1.010 369 V CB -1.554 30.285 31.823 0.025 0.000 0.637 369 V HN 0.624 nan 8.190 nan 0.000 0.444 370 A N -1.105 121.750 122.820 0.058 0.000 1.948 370 A HA -0.312 4.008 4.320 -0.000 0.000 0.220 370 A C 2.135 179.748 177.584 0.049 0.000 1.177 370 A CA 2.368 54.428 52.037 0.038 0.000 0.636 370 A CB -0.871 18.148 19.000 0.032 0.000 0.815 370 A HN 0.646 nan 8.150 nan 0.000 0.449 371 Y N 0.469 120.757 120.300 -0.021 0.000 2.030 371 Y HA -0.178 4.372 4.550 -0.000 0.000 0.274 371 Y C 2.632 178.507 175.900 -0.042 0.000 1.153 371 Y CA 1.934 60.018 58.100 -0.026 0.000 1.115 371 Y CB -0.929 37.502 38.460 -0.048 0.000 0.969 371 Y HN 0.258 nan 8.280 nan 0.000 0.488 372 G N -0.603 108.326 108.800 0.216 0.000 2.469 372 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.219 372 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.219 372 G C 1.804 176.690 174.900 -0.023 0.000 1.150 372 G CA 1.272 46.426 45.100 0.090 0.000 0.763 372 G HN 0.641 nan 8.290 nan 0.000 0.561 373 A N 0.966 123.767 122.820 -0.031 0.000 1.933 373 A HA 0.292 4.612 4.320 -0.000 0.000 0.218 373 A C 2.769 180.311 177.584 -0.069 0.000 1.175 373 A CA 2.192 54.195 52.037 -0.056 0.000 0.628 373 A CB -0.632 18.340 19.000 -0.046 0.000 0.814 373 A HN 0.831 nan 8.150 nan 0.000 0.444 374 A N -0.738 122.032 122.820 -0.084 0.000 2.014 374 A HA 0.115 4.435 4.320 -0.000 0.000 0.218 374 A C 2.131 179.638 177.584 -0.129 0.000 1.163 374 A CA 1.438 53.422 52.037 -0.088 0.000 0.652 374 A CB -0.624 18.313 19.000 -0.106 0.000 0.808 374 A HN 0.335 nan 8.150 nan 0.000 0.449 375 V N -0.333 119.443 119.914 -0.230 0.000 2.427 375 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 375 V C 2.685 178.627 176.094 -0.254 0.000 1.051 375 V CA 2.292 64.358 62.300 -0.390 0.000 1.048 375 V CB -0.595 31.042 31.823 -0.309 0.000 0.666 375 V HN 0.668 nan 8.190 nan 0.000 0.456 376 Q N 0.679 120.392 119.800 -0.144 0.000 1.965 376 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 376 Q C 2.254 178.210 176.000 -0.072 0.000 0.981 376 Q CA 2.213 57.958 55.803 -0.096 0.000 0.834 376 Q CB -0.827 27.865 28.738 -0.076 0.000 0.900 376 Q HN 0.527 nan 8.270 nan 0.000 0.426 377 A N 0.527 123.314 122.820 -0.054 0.000 2.054 377 A HA -0.231 4.089 4.320 -0.000 0.000 0.223 377 A C 2.132 179.710 177.584 -0.010 0.000 1.169 377 A CA 2.153 54.175 52.037 -0.026 0.000 0.655 377 A CB -1.271 17.720 19.000 -0.015 0.000 0.812 377 A HN 0.538 nan 8.150 nan 0.000 0.462 378 A N 0.377 123.185 122.820 -0.020 0.000 1.821 378 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 378 A C 1.992 179.568 177.584 -0.013 0.000 1.216 378 A CA 1.500 53.545 52.037 0.014 0.000 0.615 378 A CB -0.957 18.031 19.000 -0.020 0.000 0.862 378 A HN 0.526 nan 8.150 nan 0.000 0.450 379 I N -0.195 120.338 120.570 -0.062 0.000 2.227 379 I HA -0.321 3.849 4.170 -0.000 0.000 0.250 379 I C 1.925 178.033 176.117 -0.015 0.000 1.087 379 I CA 1.458 62.734 61.300 -0.039 0.000 1.352 379 I CB -0.543 37.426 38.000 -0.051 0.000 1.043 379 I HN 0.295 nan 8.210 nan 0.000 0.425 380 L N -0.604 120.609 121.223 -0.016 0.000 2.599 380 L HA 0.013 4.353 4.340 -0.000 0.000 0.230 380 L C 1.626 178.496 176.870 0.000 0.000 1.141 380 L CA 0.311 55.147 54.840 -0.007 0.000 0.877 380 L CB -0.029 42.023 42.059 -0.011 0.000 1.009 380 L HN 0.115 nan 8.230 nan 0.000 0.447 381 S N -0.835 114.868 115.700 0.005 0.000 2.952 381 S HA 0.333 4.803 4.470 -0.000 0.000 0.251 381 S C 1.007 175.615 174.600 0.014 0.000 1.021 381 S CA 0.416 58.622 58.200 0.010 0.000 1.067 381 S CB 0.390 63.598 63.200 0.013 0.000 1.002 381 S HN 0.519 nan 8.310 nan 0.000 0.574 382 G N 1.713 110.521 108.800 0.015 0.000 2.157 382 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.248 382 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.248 382 G C 0.131 175.049 174.900 0.029 0.000 0.979 382 G CA 0.209 45.320 45.100 0.017 0.000 0.650 382 G HN 0.544 nan 8.290 nan 0.000 0.529 383 D N -0.762 119.663 120.400 0.042 0.000 3.044 383 D HA -0.144 4.496 4.640 -0.000 0.000 0.206 383 D C 0.764 177.122 176.300 0.095 0.000 1.053 383 D CA 1.750 55.802 54.000 0.087 0.000 0.990 383 D CB -0.914 39.945 40.800 0.099 0.000 1.078 383 D HN 1.089 nan 8.370 nan 0.000 0.433 391 L N 0.508 121.744 121.223 0.022 0.000 2.334 391 L HA 0.440 4.780 4.340 -0.000 0.000 0.276 391 L C 1.286 178.169 176.870 0.022 0.000 1.014 391 L CA -0.863 53.993 54.840 0.026 0.000 0.815 391 L CB 1.400 43.474 42.059 0.025 0.000 1.268 391 L HN 0.536 nan 8.230 nan 0.000 0.428 392 L N 2.984 124.221 121.223 0.024 0.000 1.948 392 L HA 0.091 4.431 4.340 -0.000 0.000 0.212 392 L C 0.183 177.057 176.870 0.006 0.000 1.074 392 L CA 1.914 56.761 54.840 0.011 0.000 0.753 392 L CB -0.167 41.892 42.059 0.000 0.000 0.888 392 L HN 0.409 nan 8.230 nan 0.000 0.432 393 L N 0.590 121.818 121.223 0.009 0.000 2.346 393 L HA 0.420 4.760 4.340 -0.000 0.000 0.276 393 L C -1.284 175.594 176.870 0.013 0.000 1.006 393 L CA -0.748 54.096 54.840 0.008 0.000 0.817 393 L CB 1.957 44.020 42.059 0.005 0.000 1.272 393 L HN 0.057 nan 8.230 nan 0.000 0.421 394 L N 2.649 123.880 121.223 0.013 0.000 2.436 394 L HA 0.439 4.779 4.340 -0.000 0.000 0.268 394 L C -0.501 176.378 176.870 0.015 0.000 0.974 394 L CA -0.466 54.383 54.840 0.016 0.000 0.826 394 L CB 2.018 44.086 42.059 0.016 0.000 1.291 394 L HN 0.438 nan 8.230 nan 0.000 0.406 395 D N 2.296 122.707 120.400 0.017 0.000 2.350 395 D HA 0.506 5.146 4.640 -0.000 0.000 0.249 395 D C -0.058 176.254 176.300 0.020 0.000 1.119 395 D CA 0.385 54.396 54.000 0.017 0.000 0.886 395 D CB 1.806 42.617 40.800 0.018 0.000 1.195 395 D HN 0.365 nan 8.370 nan 0.000 0.437 396 V N -0.750 119.175 119.914 0.020 0.000 3.181 396 V HA 0.682 4.802 4.120 -0.000 0.000 0.307 396 V C -0.296 175.813 176.094 0.025 0.000 1.310 396 V CA -0.994 61.319 62.300 0.022 0.000 1.067 396 V CB 1.607 33.442 31.823 0.019 0.000 1.081 396 V HN 0.541 nan 8.190 nan 0.000 0.453 397 T N -0.892 113.679 114.554 0.029 0.000 2.795 397 T HA 0.598 4.948 4.350 -0.000 0.000 0.282 397 T C -1.569 173.149 174.700 0.029 0.000 0.980 397 T CA -1.426 60.694 62.100 0.034 0.000 1.012 397 T CB 1.455 70.351 68.868 0.047 0.000 0.936 397 T HN 0.723 nan 8.240 nan 0.000 0.457 398 P HA 0.122 nan 4.420 nan 0.000 0.218 398 P C 0.039 177.354 177.300 0.025 0.000 1.152 398 P CA 0.501 63.614 63.100 0.023 0.000 0.826 398 P CB 0.351 32.064 31.700 0.021 0.000 0.790 399 L N -1.275 119.968 121.223 0.033 0.000 2.445 399 L HA 0.305 4.645 4.340 -0.000 0.000 0.262 399 L C 0.048 176.945 176.870 0.046 0.000 0.974 399 L CA -0.961 53.901 54.840 0.036 0.000 0.822 399 L CB 2.269 44.351 42.059 0.038 0.000 1.339 399 L HN -0.336 nan 8.230 nan 0.000 0.409 400 S N 2.435 118.157 115.700 0.037 0.000 2.563 400 S HA 0.284 4.754 4.470 -0.000 0.000 0.294 400 S C -0.217 174.421 174.600 0.064 0.000 1.279 400 S CA -0.074 58.147 58.200 0.035 0.000 1.069 400 S CB -0.085 63.126 63.200 0.018 0.000 0.828 400 S HN 0.248 nan 8.310 nan 0.000 0.497 401 L N 3.005 124.272 121.223 0.072 0.000 2.325 401 L HA 0.844 5.184 4.340 -0.000 0.000 0.278 401 L C 0.725 177.611 176.870 0.025 0.000 1.023 401 L CA -0.401 54.533 54.840 0.157 0.000 0.811 401 L CB 1.796 44.044 42.059 0.315 0.000 1.249 401 L HN 0.793 nan 8.230 nan 0.000 0.431 402 G N 2.072 110.958 108.800 0.143 0.000 2.548 402 G HA2 0.547 4.507 3.960 -0.000 0.000 0.301 402 G HA3 0.547 4.507 3.960 -0.000 0.000 0.301 402 G C -1.502 173.555 174.900 0.262 0.000 1.349 402 G CA -0.645 44.456 45.100 0.002 0.000 0.792 402 G HN 0.636 nan 8.290 nan 0.000 0.481 403 I N -2.410 118.256 120.570 0.160 0.000 3.100 403 I HA 0.791 4.961 4.170 -0.000 0.000 0.312 403 I C -0.317 175.831 176.117 0.052 0.000 1.063 403 I CA -0.940 60.454 61.300 0.156 0.000 1.031 403 I CB 2.303 40.308 38.000 0.009 0.000 1.243 403 I HN 0.581 nan 8.210 nan 0.000 0.483 404 E N 1.242 121.463 120.200 0.034 0.000 2.313 404 E HA 0.410 4.760 4.350 -0.000 0.000 0.272 404 E C -1.075 175.464 176.600 -0.103 0.000 1.038 404 E CA -0.311 56.032 56.400 -0.094 0.000 0.863 404 E CB 1.370 30.998 29.700 -0.120 0.000 1.060 404 E HN 0.721 nan 8.360 nan 0.000 0.402 405 T N 1.595 116.086 114.554 -0.105 0.000 2.926 405 T HA 0.473 4.823 4.350 -0.000 0.000 0.289 405 T C -0.812 173.802 174.700 -0.144 0.000 1.054 405 T CA -0.366 61.688 62.100 -0.076 0.000 1.015 405 T CB 1.522 70.392 68.868 0.004 0.000 1.167 405 T HN 0.631 nan 8.240 nan 0.000 0.526 406 A N 0.600 123.306 122.820 -0.190 0.000 2.540 406 A HA 0.436 4.756 4.320 -0.000 0.000 0.268 406 A C 1.440 178.857 177.584 -0.279 0.000 1.061 406 A CA 0.860 52.666 52.037 -0.385 0.000 0.821 406 A CB -1.382 17.217 19.000 -0.668 0.000 0.970 406 A HN 1.479 nan 8.150 nan 0.000 0.524 407 G N 0.955 109.599 108.800 -0.260 0.000 2.738 407 G HA2 0.318 4.278 3.960 -0.000 0.000 0.195 407 G HA3 0.318 4.278 3.960 -0.000 0.000 0.195 407 G C 1.371 176.160 174.900 -0.184 0.000 1.001 407 G CA 0.789 45.774 45.100 -0.192 0.000 0.759 407 G HN 2.540 nan 8.290 nan 0.000 0.494 408 G N -0.813 107.864 108.800 -0.205 0.000 2.141 408 G HA2 0.095 4.055 3.960 -0.000 0.000 0.242 408 G HA3 0.095 4.055 3.960 -0.000 0.000 0.242 408 G C 0.934 175.695 174.900 -0.232 0.000 0.982 408 G CA 1.080 46.037 45.100 -0.238 0.000 0.662 408 G HN 2.143 nan 8.290 nan 0.000 0.527 409 V N -1.927 117.880 119.914 -0.179 0.000 3.051 409 V HA 0.776 4.896 4.120 -0.000 0.000 0.306 409 V C 0.709 176.705 176.094 -0.162 0.000 1.083 409 V CA -0.021 62.191 62.300 -0.146 0.000 1.104 409 V CB 1.583 33.352 31.823 -0.090 0.000 1.027 409 V HN 0.788 nan 8.190 nan 0.000 0.483 410 M N 3.640 123.160 119.600 -0.134 0.000 2.088 410 M HA 0.513 4.993 4.480 -0.000 0.000 0.346 410 M C -0.308 175.969 176.300 -0.039 0.000 1.111 410 M CA 0.382 55.617 55.300 -0.108 0.000 1.017 410 M CB 0.877 33.416 32.600 -0.103 0.000 1.568 410 M HN 0.898 nan 8.290 nan 0.000 0.445 411 T N 5.034 119.591 114.554 0.004 0.000 2.756 411 T HA 0.506 4.855 4.350 -0.000 0.000 0.290 411 T C -0.453 174.265 174.700 0.028 0.000 0.985 411 T CA -0.596 61.535 62.100 0.052 0.000 0.955 411 T CB 0.759 69.735 68.868 0.181 0.000 0.930 411 T HN 0.517 nan 8.240 nan 0.000 0.451 412 V N 5.144 125.050 119.914 -0.014 0.000 2.686 412 V HA 0.169 4.289 4.120 -0.000 0.000 0.295 412 V C 0.764 176.778 176.094 -0.133 0.000 1.055 412 V CA -0.383 61.875 62.300 -0.070 0.000 1.050 412 V CB 1.191 32.983 31.823 -0.052 0.000 0.984 412 V HN 0.758 nan 8.190 nan 0.000 0.482 413 L N 4.018 125.048 121.223 -0.321 0.000 2.467 413 L HA 0.446 4.786 4.340 -0.000 0.000 0.213 413 L C 0.458 177.156 176.870 -0.288 0.000 1.053 413 L CA 1.258 55.843 54.840 -0.424 0.000 0.847 413 L CB 0.296 41.705 42.059 -1.084 0.000 1.075 413 L HN 0.476 nan 8.230 nan 0.000 0.479 414 I N 0.885 121.304 120.570 -0.251 0.000 2.448 414 I HA 0.153 4.323 4.170 -0.000 0.000 0.281 414 I C 0.012 176.107 176.117 -0.037 0.000 1.027 414 I CA -0.454 60.795 61.300 -0.084 0.000 1.111 414 I CB 1.629 39.632 38.000 0.006 0.000 1.236 414 I HN -0.071 nan 8.210 nan 0.000 0.452 415 K N 5.688 126.072 120.400 -0.026 0.000 2.485 415 K HA 0.084 4.404 4.320 -0.000 0.000 0.277 415 K C 0.429 177.033 176.600 0.006 0.000 0.990 415 K CA -0.208 56.072 56.287 -0.011 0.000 0.994 415 K CB 0.727 33.221 32.500 -0.010 0.000 0.906 415 K HN 0.581 nan 8.250 nan 0.000 0.488 416 R N 2.692 123.198 120.500 0.011 0.000 2.758 416 R HA -0.198 4.142 4.340 -0.000 0.000 0.263 416 R C 0.325 176.635 176.300 0.016 0.000 1.010 416 R CA 0.552 56.663 56.100 0.018 0.000 1.114 416 R CB 0.150 30.460 30.300 0.016 0.000 0.985 416 R HN 0.827 nan 8.270 nan 0.000 0.439 417 N N 1.313 120.024 118.700 0.019 0.000 2.754 417 N HA -0.159 4.581 4.740 -0.000 0.000 0.248 417 N C -1.260 174.260 175.510 0.017 0.000 1.093 417 N CA 1.223 54.283 53.050 0.017 0.000 0.699 417 N CB -0.548 37.947 38.487 0.013 0.000 1.016 417 N HN 0.683 nan 8.380 nan 0.000 0.552 418 T N 0.957 115.524 114.554 0.021 0.000 2.869 418 T HA 0.161 4.511 4.350 -0.000 0.000 0.295 418 T C 0.440 175.155 174.700 0.025 0.000 0.987 418 T CA 0.079 62.192 62.100 0.022 0.000 1.109 418 T CB 1.030 69.913 68.868 0.026 0.000 0.932 418 T HN 0.063 nan 8.240 nan 0.000 0.518 419 T N 4.726 119.294 114.554 0.023 0.000 2.829 419 T HA 0.103 4.452 4.350 -0.000 0.000 0.293 419 T C 1.142 175.859 174.700 0.029 0.000 0.970 419 T CA -0.402 61.712 62.100 0.024 0.000 1.168 419 T CB 0.129 69.009 68.868 0.021 0.000 0.911 419 T HN 0.368 nan 8.240 nan 0.000 0.535 420 I N 5.086 125.673 120.570 0.030 0.000 2.361 420 I HA 0.098 4.268 4.170 -0.000 0.000 0.167 420 I C -1.597 174.539 176.117 0.032 0.000 1.422 420 I CA -1.067 60.253 61.300 0.033 0.000 0.586 420 I CB -0.582 37.435 38.000 0.029 0.000 1.883 420 I HN 0.533 nan 8.210 nan 0.000 1.130 421 P HA -0.178 nan 4.420 nan 0.000 0.169 421 P C -1.080 176.242 177.300 0.037 0.000 0.878 421 P CA 0.917 64.036 63.100 0.032 0.000 0.999 421 P CB -0.777 30.939 31.700 0.027 0.000 1.234 422 T N 2.464 117.047 114.554 0.047 0.000 2.906 422 T HA 0.590 4.940 4.350 -0.000 0.000 0.295 422 T C -1.122 173.619 174.700 0.068 0.000 1.061 422 T CA -0.836 61.296 62.100 0.054 0.000 1.000 422 T CB 1.362 70.264 68.868 0.057 0.000 1.103 422 T HN 0.176 nan 8.240 nan 0.000 0.486 423 K N 2.958 123.398 120.400 0.067 0.000 2.507 423 K HA 0.491 4.811 4.320 -0.000 0.000 0.251 423 K C -1.495 175.154 176.600 0.081 0.000 0.943 423 K CA -0.691 55.645 56.287 0.083 0.000 0.794 423 K CB 1.296 33.836 32.500 0.066 0.000 1.188 423 K HN 0.472 nan 8.250 nan 0.000 0.428 424 Q N 1.831 121.698 119.800 0.112 0.000 2.359 424 Q HA 0.439 4.779 4.340 -0.000 0.000 0.274 424 Q C -1.335 174.733 176.000 0.114 0.000 1.074 424 Q CA -0.691 55.161 55.803 0.081 0.000 0.810 424 Q CB 2.671 31.430 28.738 0.035 0.000 1.342 424 Q HN 0.724 nan 8.270 nan 0.000 0.427 425 T N 1.810 116.413 114.554 0.081 0.000 3.032 425 T HA 0.523 4.873 4.350 -0.000 0.000 0.312 425 T C -0.838 173.902 174.700 0.066 0.000 1.078 425 T CA -0.669 61.497 62.100 0.111 0.000 1.028 425 T CB 1.766 70.690 68.868 0.094 0.000 1.091 425 T HN 0.338 nan 8.240 nan 0.000 0.457 426 Q N 1.308 121.170 119.800 0.102 0.000 2.305 426 Q HA 0.454 4.794 4.340 -0.000 0.000 0.271 426 Q C -0.937 175.021 176.000 -0.069 0.000 1.046 426 Q CA -0.810 54.959 55.803 -0.056 0.000 0.798 426 Q CB 2.360 30.982 28.738 -0.194 0.000 1.286 426 Q HN 0.600 nan 8.270 nan 0.000 0.435 427 T N 2.969 117.434 114.554 -0.149 0.000 2.814 427 T HA 0.385 4.735 4.350 -0.000 0.000 0.297 427 T C -0.496 174.063 174.700 -0.234 0.000 0.956 427 T CA 0.205 62.270 62.100 -0.058 0.000 1.123 427 T CB 0.055 68.905 68.868 -0.030 0.000 0.902 427 T HN 0.200 nan 8.240 nan 0.000 0.528 428 F N 0.747 120.720 119.950 0.039 0.000 2.585 428 F HA 0.751 5.278 4.527 0.000 0.000 0.350 428 F C 0.982 176.808 175.800 0.042 0.000 1.074 428 F CA -0.954 57.069 58.000 0.037 0.000 1.032 428 F CB 1.565 40.588 39.000 0.039 0.000 1.330 428 F HN 0.470 nan 8.300 nan 0.000 0.495 429 T N -1.651 113.059 114.554 0.260 0.000 2.716 429 T HA 0.432 4.782 4.350 -0.000 0.000 0.286 429 T C -0.848 173.953 174.700 0.168 0.000 1.052 429 T CA -0.440 61.758 62.100 0.163 0.000 1.024 429 T CB 1.589 70.524 68.868 0.111 0.000 1.349 429 T HN 0.733 nan 8.240 nan 0.000 0.525 430 T N 0.050 114.683 114.554 0.132 0.000 2.928 430 T HA 0.410 4.760 4.350 -0.000 0.000 0.284 430 T C 0.110 174.917 174.700 0.179 0.000 1.008 430 T CA -0.339 61.843 62.100 0.138 0.000 1.057 430 T CB 0.892 69.816 68.868 0.092 0.000 1.018 430 T HN 0.589 nan 8.240 nan 0.000 0.493 431 Y N 2.988 123.323 120.300 0.058 0.000 2.343 431 Y HA 0.284 4.834 4.550 0.000 0.000 0.294 431 Y C 1.328 177.259 175.900 0.051 0.000 1.122 431 Y CA 0.605 58.739 58.100 0.057 0.000 1.173 431 Y CB -0.146 38.353 38.460 0.066 0.000 1.077 431 Y HN 0.711 nan 8.280 nan 0.000 0.542 432 S N -0.266 115.368 115.700 -0.110 0.000 2.768 432 S HA 0.421 4.891 4.470 -0.000 0.000 0.300 432 S C -0.988 173.567 174.600 -0.074 0.000 1.122 432 S CA -0.835 57.261 58.200 -0.174 0.000 0.995 432 S CB 1.563 64.714 63.200 -0.082 0.000 1.195 432 S HN 0.167 nan 8.310 nan 0.000 0.547 433 D N 0.619 120.979 120.400 -0.066 0.000 2.340 433 D HA 0.404 5.044 4.640 -0.000 0.000 0.251 433 D C -0.216 176.075 176.300 -0.016 0.000 1.080 433 D CA -0.635 53.344 54.000 -0.035 0.000 0.971 433 D CB 0.069 40.847 40.800 -0.036 0.000 1.137 433 D HN 0.447 nan 8.370 nan 0.000 0.475 434 N N 0.448 119.144 118.700 -0.007 0.000 2.701 434 N HA -0.250 4.490 4.740 -0.000 0.000 0.250 434 N C -0.672 174.840 175.510 0.004 0.000 1.046 434 N CA 0.577 53.626 53.050 -0.001 0.000 0.733 434 N CB -0.921 37.563 38.487 -0.006 0.000 0.973 434 N HN 0.593 nan 8.380 nan 0.000 0.541 435 Q N 1.015 120.823 119.800 0.013 0.000 2.286 435 Q HA 0.104 4.443 4.340 -0.000 0.000 0.267 435 Q C -1.088 174.929 176.000 0.027 0.000 1.028 435 Q CA -1.331 54.487 55.803 0.025 0.000 0.901 435 Q CB 1.029 29.795 28.738 0.046 0.000 1.183 435 Q HN 0.108 nan 8.270 nan 0.000 0.392 436 P HA -0.008 nan 4.420 nan 0.000 0.214 436 P C 0.132 177.449 177.300 0.029 0.000 1.162 436 P CA 0.917 64.029 63.100 0.021 0.000 0.874 436 P CB 0.312 32.020 31.700 0.013 0.000 0.784 437 G N -1.068 107.752 108.800 0.032 0.000 2.692 437 G HA2 0.523 4.483 3.960 -0.000 0.000 0.291 437 G HA3 0.523 4.483 3.960 -0.000 0.000 0.291 437 G C -1.314 173.608 174.900 0.036 0.000 1.423 437 G CA -0.467 44.654 45.100 0.035 0.000 0.843 437 G HN 0.065 nan 8.290 nan 0.000 0.486 438 V N -1.244 118.685 119.914 0.024 0.000 2.732 438 V HA 0.813 4.933 4.120 -0.000 0.000 0.310 438 V C -0.453 175.615 176.094 -0.042 0.000 1.053 438 V CA -1.200 61.101 62.300 0.003 0.000 0.957 438 V CB 1.678 33.494 31.823 -0.012 0.000 1.018 438 V HN 0.730 nan 8.190 nan 0.000 0.452 439 L N 3.873 125.062 121.223 -0.058 0.000 2.301 439 L HA 0.616 4.956 4.340 -0.000 0.000 0.278 439 L C -0.521 176.233 176.870 -0.194 0.000 1.022 439 L CA -0.239 54.536 54.840 -0.108 0.000 0.854 439 L CB 0.515 42.554 42.059 -0.033 0.000 1.226 439 L HN 0.632 nan 8.230 nan 0.000 0.429 440 I N 4.602 124.938 120.570 -0.388 0.000 2.421 440 I HA 0.189 4.358 4.170 -0.000 0.000 0.291 440 I C 0.180 176.074 176.117 -0.372 0.000 1.089 440 I CA 0.652 61.656 61.300 -0.494 0.000 1.354 440 I CB 0.480 37.916 38.000 -0.939 0.000 1.413 440 I HN 0.581 nan 8.210 nan 0.000 0.513 441 Q N 5.423 125.140 119.800 -0.138 0.000 2.368 441 Q HA 0.449 4.789 4.340 -0.000 0.000 0.263 441 Q C -1.003 175.043 176.000 0.077 0.000 1.009 441 Q CA -0.757 55.039 55.803 -0.012 0.000 0.818 441 Q CB 2.148 31.003 28.738 0.195 0.000 1.239 441 Q HN 0.386 nan 8.270 nan 0.000 0.464 442 V N 3.980 123.878 119.914 -0.026 0.000 2.455 442 V HA 0.199 4.319 4.120 -0.000 0.000 0.273 442 V C -0.638 175.428 176.094 -0.046 0.000 1.045 442 V CA -0.166 62.171 62.300 0.062 0.000 0.976 442 V CB -0.342 31.466 31.823 -0.026 0.000 0.993 442 V HN 0.610 nan 8.190 nan 0.000 0.475 443 Y N 2.609 122.969 120.300 0.101 0.000 2.468 443 Y HA 0.553 5.103 4.550 0.000 0.000 0.342 443 Y C 0.282 176.230 175.900 0.080 0.000 1.021 443 Y CA -0.634 57.503 58.100 0.061 0.000 1.079 443 Y CB 1.985 40.458 38.460 0.023 0.000 1.226 443 Y HN 0.606 nan 8.280 nan 0.000 0.460 444 E N 1.464 121.772 120.200 0.180 0.000 2.222 444 E HA 0.704 5.054 4.350 -0.000 0.000 0.267 444 E C -0.720 175.947 176.600 0.112 0.000 0.884 444 E CA -0.612 55.865 56.400 0.129 0.000 0.764 444 E CB 1.717 31.464 29.700 0.079 0.000 1.169 444 E HN 0.892 nan 8.360 nan 0.000 0.413 445 G N 2.530 111.378 108.800 0.080 0.000 2.350 445 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.305 445 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.305 445 G C -0.457 174.460 174.900 0.028 0.000 1.479 445 G CA -0.612 44.517 45.100 0.048 0.000 0.949 445 G HN 0.458 nan 8.290 nan 0.000 0.651 446 E N -0.159 120.045 120.200 0.008 0.000 2.498 446 E HA 0.118 4.468 4.350 -0.000 0.000 0.203 446 E C 0.846 177.439 176.600 -0.012 0.000 1.013 446 E CA -0.151 56.250 56.400 0.001 0.000 0.927 446 E CB 0.603 30.305 29.700 0.003 0.000 1.012 446 E HN 0.321 nan 8.360 nan 0.000 0.482 447 R N 0.421 120.905 120.500 -0.027 0.000 2.531 447 R HA 0.377 4.717 4.340 -0.000 0.000 0.273 447 R C 0.878 177.148 176.300 -0.049 0.000 1.070 447 R CA -0.019 56.053 56.100 -0.045 0.000 1.112 447 R CB 0.678 30.931 30.300 -0.078 0.000 1.049 447 R HN -0.019 nan 8.270 nan 0.000 0.508 448 A N 2.036 124.827 122.820 -0.048 0.000 2.251 448 A HA 0.121 4.441 4.320 -0.000 0.000 0.209 448 A C 0.314 177.844 177.584 -0.089 0.000 1.187 448 A CA 0.672 52.677 52.037 -0.054 0.000 0.823 448 A CB 0.180 19.159 19.000 -0.034 0.000 0.846 448 A HN 0.370 nan 8.150 nan 0.000 0.486 449 M N 0.762 120.294 119.600 -0.113 0.000 2.085 449 M HA 0.164 4.644 4.480 -0.000 0.000 0.309 449 M C 1.225 177.388 176.300 -0.229 0.000 0.947 449 M CA -0.002 55.201 55.300 -0.162 0.000 0.918 449 M CB 0.574 33.092 32.600 -0.137 0.000 1.504 449 M HN 0.405 nan 8.290 nan 0.000 0.420 450 T N -0.488 113.852 114.554 -0.356 0.000 2.946 450 T HA -0.211 4.139 4.350 -0.000 0.000 0.270 450 T C 1.292 175.722 174.700 -0.451 0.000 1.129 450 T CA 1.579 63.298 62.100 -0.636 0.000 1.103 450 T CB -0.355 67.804 68.868 -1.180 0.000 0.839 450 T HN 0.781 nan 8.240 nan 0.000 0.544 451 K N 0.805 121.020 120.400 -0.308 0.000 2.366 451 K HA -0.024 4.296 4.320 -0.000 0.000 0.198 451 K C 0.770 177.288 176.600 -0.138 0.000 1.044 451 K CA 1.125 57.275 56.287 -0.229 0.000 0.973 451 K CB 0.168 32.523 32.500 -0.243 0.000 0.767 451 K HN 0.270 nan 8.250 nan 0.000 0.475 452 D N 0.401 120.724 120.400 -0.129 0.000 2.398 452 D HA 0.115 4.755 4.640 -0.000 0.000 0.210 452 D C -0.208 176.063 176.300 -0.049 0.000 1.094 452 D CA -0.060 53.881 54.000 -0.099 0.000 0.839 452 D CB 0.283 41.005 40.800 -0.130 0.000 0.963 452 D HN 0.164 nan 8.370 nan 0.000 0.506 453 N N 0.665 119.360 118.700 -0.007 0.000 2.741 453 N HA 0.190 4.930 4.740 -0.000 0.000 0.310 453 N C -0.496 175.141 175.510 0.211 0.000 1.295 453 N CA -0.506 52.603 53.050 0.099 0.000 0.893 453 N CB 0.679 39.241 38.487 0.126 0.000 1.247 453 N HN -0.159 nan 8.380 nan 0.000 0.596 454 N N 0.649 119.473 118.700 0.207 0.000 2.424 454 N HA 0.258 4.998 4.740 -0.000 0.000 0.271 454 N C -1.250 174.210 175.510 -0.083 0.000 0.985 454 N CA -0.555 52.546 53.050 0.085 0.000 0.921 454 N CB 0.474 38.979 38.487 0.031 0.000 1.149 454 N HN 0.364 nan 8.380 nan 0.000 0.492 455 L N 4.135 125.193 121.223 -0.274 0.000 2.410 455 L HA 0.248 4.588 4.340 -0.000 0.000 0.273 455 L C 0.259 176.946 176.870 -0.304 0.000 1.152 455 L CA 0.677 55.127 54.840 -0.649 0.000 0.855 455 L CB 0.314 42.075 42.059 -0.497 0.000 1.129 455 L HN 0.724 nan 8.230 nan 0.000 0.463 456 L N 4.237 125.288 121.223 -0.287 0.000 2.672 456 L HA 0.523 4.863 4.340 -0.000 0.000 0.236 456 L C 0.775 177.577 176.870 -0.112 0.000 1.092 456 L CA 0.316 55.071 54.840 -0.141 0.000 0.887 456 L CB 0.264 42.269 42.059 -0.090 0.000 1.168 456 L HN 0.834 nan 8.230 nan 0.000 0.502 457 G N 0.855 109.573 108.800 -0.137 0.000 2.340 457 G HA2 0.332 4.292 3.960 -0.000 0.000 0.298 457 G HA3 0.332 4.292 3.960 -0.000 0.000 0.298 457 G C -1.988 172.882 174.900 -0.051 0.000 1.498 457 G CA -0.708 44.353 45.100 -0.065 0.000 0.847 457 G HN -0.015 nan 8.290 nan 0.000 0.594 458 K N -0.881 119.528 120.400 0.015 0.000 2.542 458 K HA 0.832 5.152 4.320 -0.000 0.000 0.259 458 K C -1.265 175.413 176.600 0.129 0.000 0.932 458 K CA -1.069 55.217 56.287 -0.002 0.000 0.820 458 K CB 2.505 34.982 32.500 -0.038 0.000 1.345 458 K HN 1.209 nan 8.250 nan 0.000 0.432 459 F N -1.513 118.417 119.950 -0.034 0.000 2.715 459 F HA 0.644 5.170 4.527 -0.000 0.000 0.318 459 F C -1.387 174.404 175.800 -0.014 0.000 1.141 459 F CA -1.066 56.918 58.000 -0.026 0.000 0.950 459 F CB 1.751 40.730 39.000 -0.036 0.000 1.374 459 F HN 0.627 nan 8.300 nan 0.000 0.477 460 E N 1.041 121.357 120.200 0.193 0.000 2.222 460 E HA 0.570 4.920 4.350 -0.000 0.000 0.267 460 E C -2.076 174.626 176.600 0.170 0.000 0.884 460 E CA -1.091 55.351 56.400 0.071 0.000 0.764 460 E CB 2.243 31.983 29.700 0.067 0.000 1.169 460 E HN 0.740 nan 8.360 nan 0.000 0.413 461 L N 4.343 125.620 121.223 0.091 0.000 2.280 461 L HA 0.498 4.838 4.340 -0.000 0.000 0.287 461 L C -0.787 176.122 176.870 0.065 0.000 1.023 461 L CA 0.046 54.952 54.840 0.110 0.000 0.819 461 L CB 1.286 43.411 42.059 0.109 0.000 1.212 461 L HN 0.617 nan 8.230 nan 0.000 0.420 462 T N 0.803 115.394 114.554 0.061 0.000 2.893 462 T HA 0.731 5.081 4.350 -0.000 0.000 0.291 462 T C 0.361 175.084 174.700 0.038 0.000 1.028 462 T CA -0.258 61.867 62.100 0.043 0.000 0.995 462 T CB 1.686 70.576 68.868 0.037 0.000 1.051 462 T HN 1.393 nan 8.240 nan 0.000 0.470 463 G N 1.967 110.786 108.800 0.031 0.000 2.255 463 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.239 463 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.239 463 G C -0.159 174.760 174.900 0.031 0.000 1.083 463 G CA -0.265 44.852 45.100 0.027 0.000 0.826 463 G HN 1.026 nan 8.290 nan 0.000 0.493 464 I N 0.502 121.091 120.570 0.033 0.000 2.474 464 I HA 0.290 4.460 4.170 -0.000 0.000 0.287 464 I C -1.654 174.479 176.117 0.027 0.000 1.048 464 I CA -2.387 58.934 61.300 0.035 0.000 1.383 464 I CB 0.846 38.871 38.000 0.041 0.000 1.412 464 I HN -0.108 nan 8.210 nan 0.000 0.531 465 P HA 0.062 nan 4.420 nan 0.000 0.260 465 P C -2.394 174.917 177.300 0.019 0.000 1.185 465 P CA -0.585 62.526 63.100 0.020 0.000 0.763 465 P CB -0.368 31.344 31.700 0.020 0.000 0.776 466 P HA 0.321 nan 4.420 nan 0.000 0.268 466 P C -0.678 176.629 177.300 0.011 0.000 1.204 466 P CA 0.295 63.402 63.100 0.012 0.000 0.768 466 P CB 0.668 32.373 31.700 0.007 0.000 0.842 467 A N 4.217 127.043 122.820 0.011 0.000 2.557 467 A HA 0.771 5.091 4.320 -0.000 0.000 0.292 467 A C -3.017 174.571 177.584 0.006 0.000 1.139 467 A CA -1.497 50.546 52.037 0.010 0.000 0.665 467 A CB 0.610 19.619 19.000 0.016 0.000 1.285 467 A HN 0.276 nan 8.150 nan 0.000 0.433 468 P HA 0.289 nan 4.420 nan 0.000 0.286 468 P C -0.562 176.737 177.300 -0.002 0.000 1.269 468 P CA -0.503 62.594 63.100 -0.004 0.000 0.787 468 P CB 0.562 32.259 31.700 -0.004 0.000 0.920 469 R N 3.129 123.619 120.500 -0.017 0.000 4.190 469 R HA -0.084 4.256 4.340 -0.000 0.000 0.233 469 R C 0.707 177.005 176.300 -0.003 0.000 0.471 469 R CA 1.630 57.714 56.100 -0.026 0.000 0.966 469 R CB -1.792 28.459 30.300 -0.082 0.000 0.942 469 R HN 0.888 nan 8.270 nan 0.000 0.304 470 G N 1.712 110.527 108.800 0.024 0.000 2.336 470 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.194 470 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.194 470 G C 0.507 175.428 174.900 0.034 0.000 0.999 470 G CA -0.020 45.101 45.100 0.035 0.000 0.669 470 G HN 0.409 nan 8.290 nan 0.000 0.482 471 V N 1.775 121.706 119.914 0.028 0.000 2.256 471 V HA 0.113 4.233 4.120 -0.000 0.000 0.240 471 V C -0.801 175.315 176.094 0.037 0.000 1.036 471 V CA 1.857 64.174 62.300 0.027 0.000 1.008 471 V CB -1.068 30.767 31.823 0.020 0.000 0.648 471 V HN 0.312 nan 8.190 nan 0.000 0.453 472 P HA -0.038 nan 4.420 nan 0.000 0.263 472 P C -0.488 176.850 177.300 0.064 0.000 1.168 472 P CA 0.761 63.892 63.100 0.051 0.000 0.759 472 P CB 0.082 31.816 31.700 0.056 0.000 0.782 473 Q N 3.134 122.971 119.800 0.063 0.000 2.730 473 Q HA 0.254 4.594 4.340 -0.000 0.000 0.244 473 Q C -0.075 175.982 176.000 0.095 0.000 1.176 473 Q CA -0.505 55.341 55.803 0.072 0.000 1.024 473 Q CB 0.212 28.982 28.738 0.053 0.000 1.215 473 Q HN 0.363 nan 8.270 nan 0.000 0.542 474 I N 0.845 121.490 120.570 0.126 0.000 2.634 474 I HA 0.088 4.258 4.170 -0.000 0.000 0.284 474 I C 0.850 177.090 176.117 0.204 0.000 1.124 474 I CA 0.229 61.619 61.300 0.150 0.000 1.417 474 I CB 0.435 38.527 38.000 0.153 0.000 1.396 474 I HN 0.416 nan 8.210 nan 0.000 0.571 475 E N 5.600 125.914 120.200 0.190 0.000 3.132 475 E HA 0.281 4.630 4.350 -0.000 0.000 0.241 475 E C -1.300 175.440 176.600 0.234 0.000 1.196 475 E CA -0.325 56.200 56.400 0.208 0.000 0.869 475 E CB 1.030 30.810 29.700 0.134 0.000 1.387 475 E HN 0.378 nan 8.360 nan 0.000 0.393 476 V N 2.184 122.293 119.914 0.324 0.000 2.694 476 V HA 0.077 4.197 4.120 -0.000 0.000 0.306 476 V C 0.470 176.765 176.094 0.334 0.000 1.054 476 V CA 0.539 63.030 62.300 0.318 0.000 1.161 476 V CB 1.091 33.088 31.823 0.290 0.000 0.916 476 V HN 0.505 nan 8.190 nan 0.000 0.490 477 T N 5.542 120.289 114.554 0.322 0.000 2.881 477 T HA 0.567 4.917 4.350 -0.000 0.000 0.290 477 T C -0.801 174.152 174.700 0.421 0.000 1.000 477 T CA -0.212 62.077 62.100 0.314 0.000 0.978 477 T CB 0.861 69.842 68.868 0.188 0.000 0.997 477 T HN 0.283 nan 8.240 nan 0.000 0.443 478 F N 2.715 122.719 119.950 0.091 0.000 2.410 478 F HA 0.435 4.962 4.527 -0.000 0.000 0.349 478 F C 0.717 176.548 175.800 0.052 0.000 1.117 478 F CA -1.368 56.677 58.000 0.074 0.000 1.104 478 F CB 1.031 40.075 39.000 0.073 0.000 1.122 478 F HN 0.430 nan 8.300 nan 0.000 0.483 479 D N 5.019 125.501 120.400 0.137 0.000 2.629 479 D HA 0.442 5.082 4.640 -0.000 0.000 0.250 479 D C -1.090 175.244 176.300 0.057 0.000 1.126 479 D CA -0.213 53.838 54.000 0.085 0.000 0.852 479 D CB 1.488 42.313 40.800 0.041 0.000 1.335 479 D HN 0.384 nan 8.370 nan 0.000 0.518 480 I N 3.221 123.830 120.570 0.066 0.000 2.418 480 I HA 0.162 4.332 4.170 -0.000 0.000 0.287 480 I C 0.198 176.335 176.117 0.034 0.000 1.008 480 I CA -1.013 60.315 61.300 0.046 0.000 1.104 480 I CB 1.795 39.831 38.000 0.060 0.000 1.264 480 I HN 0.334 nan 8.210 nan 0.000 0.438 481 D N 5.324 125.736 120.400 0.020 0.000 2.411 481 D HA 0.220 4.860 4.640 -0.000 0.000 0.251 481 D C 1.180 177.491 176.300 0.018 0.000 1.201 481 D CA -0.534 53.476 54.000 0.017 0.000 0.996 481 D CB 1.027 41.832 40.800 0.008 0.000 1.101 481 D HN 0.540 nan 8.370 nan 0.000 0.504 482 A N 0.493 123.323 122.820 0.017 0.000 1.997 482 A HA -0.284 4.036 4.320 -0.000 0.000 0.221 482 A C 1.818 179.412 177.584 0.015 0.000 1.172 482 A CA 1.544 53.592 52.037 0.018 0.000 0.645 482 A CB -0.884 18.126 19.000 0.017 0.000 0.813 482 A HN 0.695 nan 8.150 nan 0.000 0.454 483 N N -1.128 117.579 118.700 0.011 0.000 2.494 483 N HA 0.045 4.785 4.740 -0.000 0.000 0.182 483 N C 1.088 176.603 175.510 0.009 0.000 1.076 483 N CA 0.890 53.945 53.050 0.008 0.000 0.908 483 N CB 0.060 38.549 38.487 0.004 0.000 0.967 483 N HN 0.685 nan 8.380 nan 0.000 0.449 484 G N 1.110 109.918 108.800 0.012 0.000 2.132 484 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.234 484 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.234 484 G C 0.052 174.957 174.900 0.008 0.000 0.989 484 G CA -0.364 44.745 45.100 0.015 0.000 0.676 484 G HN 0.182 nan 8.290 nan 0.000 0.522 485 I N 0.336 120.906 120.570 0.002 0.000 2.529 485 I HA 0.481 4.651 4.170 -0.000 0.000 0.284 485 I C 0.360 176.469 176.117 -0.013 0.000 1.082 485 I CA -0.696 60.598 61.300 -0.010 0.000 1.406 485 I CB 1.282 39.273 38.000 -0.016 0.000 1.405 485 I HN 0.116 nan 8.210 nan 0.000 0.548 486 L N 7.536 128.741 121.223 -0.031 0.000 2.316 486 L HA 0.461 4.801 4.340 -0.000 0.000 0.280 486 L C -0.696 176.115 176.870 -0.100 0.000 1.006 486 L CA -0.174 54.635 54.840 -0.053 0.000 0.836 486 L CB 0.721 42.747 42.059 -0.055 0.000 1.221 486 L HN 0.407 nan 8.230 nan 0.000 0.418 487 N N 4.640 123.280 118.700 -0.101 0.000 2.425 487 N HA 0.394 5.134 4.740 -0.000 0.000 0.268 487 N C -1.043 174.355 175.510 -0.187 0.000 0.991 487 N CA -0.307 52.663 53.050 -0.135 0.000 0.931 487 N CB 2.277 40.707 38.487 -0.096 0.000 1.130 487 N HN 0.346 nan 8.380 nan 0.000 0.493 488 V N 1.545 121.314 119.914 -0.242 0.000 2.394 488 V HA 0.490 4.610 4.120 -0.000 0.000 0.282 488 V C 0.214 176.280 176.094 -0.046 0.000 1.031 488 V CA -0.597 61.566 62.300 -0.228 0.000 0.881 488 V CB 1.132 32.785 31.823 -0.283 0.000 0.982 488 V HN 0.772 nan 8.190 nan 0.000 0.451 489 S N 3.972 119.720 115.700 0.080 0.000 2.571 489 S HA 0.865 5.335 4.470 -0.000 0.000 0.284 489 S C -0.590 174.156 174.600 0.244 0.000 1.128 489 S CA -0.390 57.862 58.200 0.088 0.000 0.970 489 S CB 1.939 65.124 63.200 -0.025 0.000 1.039 489 S HN 1.218 nan 8.310 nan 0.000 0.485 490 A N 2.503 125.525 122.820 0.337 0.000 2.292 490 A HA 0.802 5.122 4.320 -0.000 0.000 0.319 490 A C -0.185 177.500 177.584 0.170 0.000 1.206 490 A CA -0.775 51.414 52.037 0.254 0.000 0.835 490 A CB 1.024 20.177 19.000 0.255 0.000 1.164 490 A HN 1.806 nan 8.150 nan 0.000 0.505 491 V N 2.255 122.250 119.914 0.135 0.000 2.656 491 V HA 0.529 4.649 4.120 -0.000 0.000 0.307 491 V C -1.080 175.069 176.094 0.093 0.000 1.051 491 V CA -0.741 61.618 62.300 0.098 0.000 0.893 491 V CB 1.803 33.672 31.823 0.078 0.000 0.999 491 V HN 0.887 nan 8.190 nan 0.000 0.426 492 D N 4.985 125.431 120.400 0.076 0.000 2.325 492 D HA 0.268 4.908 4.640 -0.000 0.000 0.251 492 D C 1.060 177.395 176.300 0.057 0.000 1.196 492 D CA 0.143 54.183 54.000 0.067 0.000 0.866 492 D CB 1.558 42.393 40.800 0.057 0.000 1.101 492 D HN 0.654 nan 8.370 nan 0.000 0.476 493 K N 1.865 122.300 120.400 0.058 0.000 2.032 493 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 493 K C 1.858 178.481 176.600 0.038 0.000 1.048 493 K CA 0.894 57.210 56.287 0.047 0.000 0.927 493 K CB -0.214 32.314 32.500 0.047 0.000 0.712 493 K HN 0.354 nan 8.250 nan 0.000 0.441 494 S N 0.525 116.248 115.700 0.038 0.000 2.369 494 S HA -0.208 4.262 4.470 -0.000 0.000 0.225 494 S C 2.063 176.680 174.600 0.028 0.000 1.043 494 S CA 2.650 60.869 58.200 0.031 0.000 1.074 494 S CB -0.371 62.848 63.200 0.032 0.000 0.962 494 S HN 0.574 nan 8.310 nan 0.000 0.433 495 T N -3.594 110.978 114.554 0.030 0.000 3.034 495 T HA 0.488 4.838 4.350 -0.000 0.000 0.248 495 T C 1.690 176.406 174.700 0.026 0.000 1.040 495 T CA 0.989 63.105 62.100 0.026 0.000 1.107 495 T CB -0.033 68.851 68.868 0.026 0.000 0.932 495 T HN 1.102 nan 8.240 nan 0.000 0.474 496 G N 1.914 110.732 108.800 0.031 0.000 2.175 496 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 496 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 496 G C 0.068 174.986 174.900 0.030 0.000 0.982 496 G CA -0.179 44.938 45.100 0.029 0.000 0.641 496 G HN 0.574 nan 8.290 nan 0.000 0.527 497 K N 1.157 121.577 120.400 0.033 0.000 2.489 497 K HA 0.319 4.639 4.320 -0.000 0.000 0.278 497 K C 0.186 176.812 176.600 0.044 0.000 1.000 497 K CA 0.467 56.775 56.287 0.034 0.000 1.012 497 K CB 1.114 33.636 32.500 0.037 0.000 0.903 497 K HN 0.618 nan 8.250 nan 0.000 0.485 498 E N 2.650 122.872 120.200 0.037 0.000 2.304 498 E HA 0.198 4.548 4.350 -0.000 0.000 0.277 498 E C -1.553 175.061 176.600 0.022 0.000 0.898 498 E CA -0.570 55.854 56.400 0.040 0.000 0.764 498 E CB 1.678 31.393 29.700 0.025 0.000 1.216 498 E HN 0.510 nan 8.360 nan 0.000 0.419 499 N N 2.765 121.488 118.700 0.038 0.000 2.262 499 N HA 0.426 5.166 4.740 -0.000 0.000 0.295 499 N C -1.484 173.872 175.510 -0.257 0.000 1.161 499 N CA -0.477 52.547 53.050 -0.044 0.000 0.767 499 N CB 1.799 40.329 38.487 0.071 0.000 1.499 499 N HN 0.606 nan 8.380 nan 0.000 0.476 500 K N 1.452 121.528 120.400 -0.540 0.000 2.250 500 K HA 0.668 4.988 4.320 -0.000 0.000 0.261 500 K C -1.425 174.539 176.600 -1.059 0.000 1.047 500 K CA -0.753 55.017 56.287 -0.861 0.000 0.884 500 K CB 1.552 33.821 32.500 -0.386 0.000 1.476 500 K HN 0.449 nan 8.250 nan 0.000 0.445 501 I N 0.579 120.686 120.570 -0.771 0.000 2.787 501 I HA 0.175 4.345 4.170 -0.000 0.000 0.294 501 I C -1.761 174.212 176.117 -0.239 0.000 1.365 501 I CA -0.313 60.736 61.300 -0.419 0.000 1.029 501 I CB 2.651 40.485 38.000 -0.277 0.000 1.313 501 I HN 0.836 nan 8.210 nan 0.000 0.431 502 T N 7.610 122.070 114.554 -0.157 0.000 2.832 502 T HA 0.437 4.787 4.350 -0.000 0.000 0.313 502 T C -0.227 174.423 174.700 -0.084 0.000 1.035 502 T CA -0.368 61.664 62.100 -0.113 0.000 0.950 502 T CB -0.375 68.438 68.868 -0.091 0.000 0.984 502 T HN 0.320 nan 8.240 nan 0.000 0.486 503 I N 5.614 126.135 120.570 -0.083 0.000 2.742 503 I HA 0.003 4.173 4.170 -0.000 0.000 0.287 503 I C 1.820 177.908 176.117 -0.047 0.000 1.186 503 I CA 0.748 62.011 61.300 -0.062 0.000 1.417 503 I CB 0.787 38.746 38.000 -0.067 0.000 1.377 503 I HN 0.650 nan 8.210 nan 0.000 0.556 504 T N 4.113 118.644 114.554 -0.040 0.000 3.829 504 T HA 0.038 4.388 4.350 -0.000 0.000 0.251 504 T C 1.037 175.721 174.700 -0.027 0.000 1.030 504 T CA 0.195 62.276 62.100 -0.032 0.000 0.954 504 T CB -1.395 67.456 68.868 -0.028 0.000 1.120 504 T HN 0.766 nan 8.240 nan 0.000 0.633 505 N N 1.556 120.240 118.700 -0.027 0.000 1.154 505 N HA -0.405 4.335 4.740 -0.000 0.000 0.135 505 N C 0.546 176.046 175.510 -0.017 0.000 0.562 505 N CA 1.630 54.668 53.050 -0.019 0.000 0.947 505 N CB -0.687 37.791 38.487 -0.015 0.000 1.354 505 N HN 0.583 nan 8.380 nan 0.000 0.505 506 D N -1.386 119.006 120.400 -0.013 0.000 4.063 506 D HA -0.097 4.543 4.640 -0.000 0.000 0.134 506 D C -1.161 175.134 176.300 -0.007 0.000 0.466 506 D CA 0.470 54.463 54.000 -0.011 0.000 0.658 506 D CB -0.808 39.985 40.800 -0.013 0.000 1.601 506 D HN 0.369 nan 8.370 nan 0.000 0.323 507 K N 1.063 121.460 120.400 -0.005 0.000 2.351 507 K HA 0.230 4.550 4.320 -0.000 0.000 0.247 507 K C 0.563 177.161 176.600 -0.002 0.000 1.174 507 K CA 1.712 57.998 56.287 -0.002 0.000 1.214 507 K CB -0.603 31.897 32.500 0.000 0.000 0.740 507 K HN 0.407 nan 8.250 nan 0.000 0.513 508 G N 1.880 110.679 108.800 -0.002 0.000 3.175 508 G HA2 0.177 4.137 3.960 -0.000 0.000 0.235 508 G HA3 0.177 4.137 3.960 -0.000 0.000 0.235 508 G C -0.742 174.157 174.900 -0.002 0.000 3.842 508 G CA -0.640 44.459 45.100 -0.002 0.000 0.513 508 G HN 0.526 nan 8.290 nan 0.000 0.341 509 R N -0.779 119.720 120.500 -0.001 0.000 2.993 509 R HA 0.560 4.899 4.340 -0.000 0.000 0.288 509 R C -1.853 174.447 176.300 0.001 0.000 0.982 509 R CA -0.855 55.245 56.100 0.000 0.000 0.832 509 R CB 0.534 30.835 30.300 0.000 0.000 1.340 509 R HN 0.247 nan 8.270 nan 0.000 0.516 510 L N 1.372 122.597 121.223 0.003 0.000 2.408 510 L HA 0.522 4.862 4.340 -0.000 0.000 0.268 510 L C -0.498 176.374 176.870 0.004 0.000 0.986 510 L CA -0.694 54.148 54.840 0.003 0.000 0.820 510 L CB 2.324 44.386 42.059 0.004 0.000 1.303 510 L HN 0.778 nan 8.230 nan 0.000 0.411 511 S N 0.681 116.383 115.700 0.003 0.000 2.608 511 S HA 0.330 4.800 4.470 -0.000 0.000 0.291 511 S C 0.739 175.341 174.600 0.004 0.000 1.146 511 S CA -0.838 57.364 58.200 0.003 0.000 1.043 511 S CB 1.992 65.193 63.200 0.002 0.000 1.037 511 S HN 0.702 nan 8.310 nan 0.000 0.520 512 K N 0.930 121.333 120.400 0.004 0.000 2.207 512 K HA -0.271 4.049 4.320 -0.000 0.000 0.208 512 K C 1.911 178.514 176.600 0.004 0.000 1.046 512 K CA 2.055 58.344 56.287 0.005 0.000 0.929 512 K CB -0.182 32.321 32.500 0.004 0.000 0.720 512 K HN 0.837 nan 8.250 nan 0.000 0.463 513 E N 0.451 120.653 120.200 0.004 0.000 2.017 513 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 513 E C 1.387 177.990 176.600 0.004 0.000 0.997 513 E CA 2.086 58.488 56.400 0.004 0.000 0.804 513 E CB -0.070 29.631 29.700 0.003 0.000 0.757 513 E HN 0.372 nan 8.360 nan 0.000 0.448 514 D N 0.345 120.747 120.400 0.003 0.000 2.154 514 D HA -0.241 4.399 4.640 -0.000 0.000 0.190 514 D C 1.872 178.175 176.300 0.004 0.000 1.003 514 D CA 1.700 55.702 54.000 0.003 0.000 0.849 514 D CB -0.263 40.539 40.800 0.002 0.000 0.942 514 D HN 0.186 nan 8.370 nan 0.000 0.446 515 I N 0.903 121.476 120.570 0.005 0.000 2.127 515 I HA -0.239 3.931 4.170 -0.000 0.000 0.241 515 I C 2.183 178.304 176.117 0.007 0.000 1.075 515 I CA 1.476 62.780 61.300 0.007 0.000 1.334 515 I CB -0.393 37.612 38.000 0.009 0.000 1.040 515 I HN 0.066 nan 8.210 nan 0.000 0.405 516 E N -0.251 119.953 120.200 0.007 0.000 2.160 516 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 516 E C 2.357 178.962 176.600 0.009 0.000 0.991 516 E CA 0.913 57.318 56.400 0.008 0.000 0.810 516 E CB -0.142 29.562 29.700 0.007 0.000 0.742 516 E HN 0.428 nan 8.360 nan 0.000 0.466 517 R N -0.186 120.318 120.500 0.007 0.000 2.119 517 R HA 0.039 4.379 4.340 -0.000 0.000 0.222 517 R C 2.281 178.584 176.300 0.006 0.000 1.088 517 R CA 0.737 56.842 56.100 0.008 0.000 0.984 517 R CB -0.010 30.294 30.300 0.006 0.000 0.884 517 R HN 0.181 nan 8.270 nan 0.000 0.447 518 M N -0.235 119.366 119.600 0.002 0.000 2.099 518 M HA -0.150 4.330 4.480 -0.000 0.000 0.262 518 M C 2.189 178.490 176.300 0.001 0.000 1.067 518 M CA 1.345 56.643 55.300 -0.004 0.000 1.124 518 M CB -0.048 32.550 32.600 -0.003 0.000 1.353 518 M HN -0.039 nan 8.290 nan 0.000 0.410 519 V N 0.145 120.064 119.914 0.008 0.000 2.469 519 V HA -0.297 3.823 4.120 -0.000 0.000 0.251 519 V C 2.107 178.213 176.094 0.020 0.000 1.064 519 V CA 1.835 64.142 62.300 0.012 0.000 1.066 519 V CB -0.549 31.281 31.823 0.012 0.000 0.667 519 V HN 0.515 nan 8.190 nan 0.000 0.461 520 Q N -0.711 119.102 119.800 0.023 0.000 2.123 520 Q HA -0.142 4.198 4.340 -0.000 0.000 0.196 520 Q C 2.269 178.306 176.000 0.062 0.000 0.958 520 Q CA 1.341 57.165 55.803 0.035 0.000 0.841 520 Q CB -0.141 28.614 28.738 0.029 0.000 0.915 520 Q HN 0.679 nan 8.270 nan 0.000 0.455 521 E N 0.431 120.664 120.200 0.054 0.000 2.108 521 E HA -0.298 4.052 4.350 -0.000 0.000 0.203 521 E C 1.671 178.335 176.600 0.106 0.000 1.022 521 E CA 1.516 57.959 56.400 0.072 0.000 0.823 521 E CB -0.136 29.547 29.700 -0.027 0.000 0.744 521 E HN 0.402 nan 8.360 nan 0.000 0.456 522 A N 0.265 123.112 122.820 0.045 0.000 2.067 522 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 522 A C 1.984 179.620 177.584 0.085 0.000 1.158 522 A CA 1.613 53.681 52.037 0.051 0.000 0.661 522 A CB -0.367 18.642 19.000 0.014 0.000 0.801 522 A HN 0.271 nan 8.150 nan 0.000 0.452 523 E N 0.603 120.850 120.200 0.078 0.000 2.170 523 E HA -0.027 4.323 4.350 -0.000 0.000 0.191 523 E C 1.687 178.332 176.600 0.075 0.000 0.981 523 E CA 1.237 57.674 56.400 0.061 0.000 0.830 523 E CB -0.264 29.458 29.700 0.037 0.000 0.775 523 E HN 0.573 nan 8.360 nan 0.000 0.470 524 K N -0.944 119.532 120.400 0.127 0.000 2.362 524 K HA -0.079 4.241 4.320 -0.000 0.000 0.200 524 K C 0.959 177.550 176.600 -0.015 0.000 1.046 524 K CA 0.968 57.305 56.287 0.082 0.000 0.952 524 K CB -0.021 32.556 32.500 0.128 0.000 0.753 524 K HN 0.273 nan 8.250 nan 0.000 0.466 525 Y N -0.194 120.098 120.300 -0.014 0.000 2.481 525 Y HA 0.118 4.668 4.550 0.000 0.000 0.247 525 Y C 1.797 177.685 175.900 -0.019 0.000 1.151 525 Y CA -0.468 57.622 58.100 -0.017 0.000 1.238 525 Y CB 0.489 38.937 38.460 -0.020 0.000 1.179 525 Y HN -0.130 nan 8.280 nan 0.000 0.524 526 K N 1.452 121.913 120.400 0.102 0.000 2.137 526 K HA -0.372 3.948 4.320 -0.000 0.000 0.216 526 K C 2.132 178.747 176.600 0.025 0.000 1.052 526 K CA 2.075 58.390 56.287 0.048 0.000 0.939 526 K CB -0.315 32.200 32.500 0.025 0.000 0.724 526 K HN 0.354 nan 8.250 nan 0.000 0.465 527 A N 1.187 124.008 122.820 0.001 0.000 1.842 527 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 527 A C 1.991 179.573 177.584 -0.004 0.000 1.206 527 A CA 2.426 54.454 52.037 -0.015 0.000 0.630 527 A CB -0.920 18.054 19.000 -0.044 0.000 0.839 527 A HN 0.681 nan 8.150 nan 0.000 0.447 528 E N -0.515 119.686 120.200 0.001 0.000 2.285 528 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 528 E C 1.128 177.751 176.600 0.038 0.000 0.997 528 E CA 1.150 57.561 56.400 0.017 0.000 0.845 528 E CB -0.310 29.401 29.700 0.018 0.000 0.782 528 E HN 0.516 nan 8.360 nan 0.000 0.491 529 D N 1.160 121.597 120.400 0.062 0.000 2.097 529 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 529 D C 1.787 178.093 176.300 0.009 0.000 0.984 529 D CA 1.315 55.338 54.000 0.038 0.000 0.826 529 D CB -0.124 40.706 40.800 0.051 0.000 0.973 529 D HN 0.349 nan 8.370 nan 0.000 0.460 530 E N 0.305 120.511 120.200 0.010 0.000 2.051 530 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 530 E C 0.999 177.596 176.600 -0.006 0.000 0.991 530 E CA 0.666 57.065 56.400 -0.001 0.000 0.799 530 E CB 0.122 29.822 29.700 -0.001 0.000 0.748 530 E HN -0.060 nan 8.360 nan 0.000 0.449 531 K N 0.919 121.316 120.400 -0.004 0.000 2.449 531 K HA -0.053 4.267 4.320 -0.000 0.000 0.237 531 K C 0.244 176.840 176.600 -0.008 0.000 1.265 531 K CA 0.445 56.728 56.287 -0.007 0.000 1.193 531 K CB 0.321 32.817 32.500 -0.008 0.000 1.515 531 K HN 0.211 nan 8.250 nan 0.000 0.259 532 Q N 0.701 120.493 119.800 -0.013 0.000 2.093 532 Q HA 0.030 4.370 4.340 -0.000 0.000 0.188 532 Q C 1.000 176.984 176.000 -0.027 0.000 0.697 532 Q CA -0.152 55.639 55.803 -0.020 0.000 0.827 532 Q CB 0.404 29.130 28.738 -0.021 0.000 1.250 532 Q HN 0.530 nan 8.270 nan 0.000 0.413 533 R N -0.327 120.157 120.500 -0.027 0.000 2.393 533 R HA 0.214 4.554 4.340 -0.000 0.000 0.244 533 R C -0.461 175.828 176.300 -0.018 0.000 0.920 533 R CA 0.480 56.563 56.100 -0.029 0.000 1.076 533 R CB 0.467 30.746 30.300 -0.035 0.000 1.119 533 R HN -0.031 nan 8.270 nan 0.000 0.524 534 D N 1.458 121.849 120.400 -0.014 0.000 2.395 534 D HA 0.037 4.677 4.640 -0.000 0.000 0.213 534 D C 0.777 177.073 176.300 -0.007 0.000 1.110 534 D CA 0.302 54.296 54.000 -0.010 0.000 0.835 534 D CB 0.741 41.535 40.800 -0.009 0.000 0.965 534 D HN 0.459 nan 8.370 nan 0.000 0.505 535 K N -0.975 119.421 120.400 -0.008 0.000 2.436 535 K HA 0.166 4.486 4.320 -0.000 0.000 0.198 535 K C 0.726 177.326 176.600 -0.000 0.000 1.174 535 K CA 0.016 56.300 56.287 -0.004 0.000 0.951 535 K CB 0.725 33.222 32.500 -0.005 0.000 1.040 535 K HN -0.167 nan 8.250 nan 0.000 0.536 536 V N 2.646 122.557 119.914 -0.005 0.000 3.083 536 V HA 0.196 4.316 4.120 -0.000 0.000 0.306 536 V C 0.109 176.207 176.094 0.007 0.000 1.077 536 V CA -0.386 61.914 62.300 0.001 0.000 1.073 536 V CB 1.385 33.197 31.823 -0.018 0.000 1.081 536 V HN 0.504 nan 8.190 nan 0.000 0.474 537 S N 0.895 116.608 115.700 0.023 0.000 2.511 537 S HA 0.692 5.162 4.470 -0.000 0.000 0.233 537 S C -0.780 173.848 174.600 0.047 0.000 1.104 537 S CA -0.111 58.105 58.200 0.026 0.000 1.129 537 S CB 1.010 64.224 63.200 0.023 0.000 1.159 537 S HN 1.599 nan 8.310 nan 0.000 0.451 538 S N 0.741 116.465 115.700 0.041 0.000 2.779 538 S HA 0.308 4.778 4.470 -0.000 0.000 0.311 538 S C -1.265 173.368 174.600 0.056 0.000 0.807 538 S CA -1.210 57.029 58.200 0.064 0.000 0.761 538 S CB -0.294 62.981 63.200 0.125 0.000 0.974 538 S HN 1.163 nan 8.310 nan 0.000 0.518 539 K N 1.391 121.826 120.400 0.059 0.000 2.290 539 K HA 0.699 5.019 4.320 -0.000 0.000 0.250 539 K C -0.493 176.227 176.600 0.200 0.000 1.092 539 K CA -0.174 56.169 56.287 0.093 0.000 1.006 539 K CB -0.079 32.422 32.500 0.001 0.000 1.549 539 K HN 0.764 nan 8.250 nan 0.000 0.436 540 N N -0.274 118.562 118.700 0.227 0.000 2.935 540 N HA 0.242 4.982 4.740 -0.000 0.000 0.248 540 N C -1.492 174.101 175.510 0.139 0.000 1.276 540 N CA -0.878 52.328 53.050 0.259 0.000 0.906 540 N CB 1.286 39.908 38.487 0.225 0.000 1.564 540 N HN 0.191 nan 8.380 nan 0.000 0.500 541 S N 0.240 116.009 115.700 0.115 0.000 2.617 541 S HA 0.605 5.075 4.470 -0.000 0.000 0.283 541 S C -0.588 174.059 174.600 0.079 0.000 1.189 541 S CA -0.714 57.494 58.200 0.014 0.000 1.036 541 S CB 0.742 63.899 63.200 -0.072 0.000 1.014 541 S HN 0.595 nan 8.310 nan 0.000 0.522 542 L N 2.605 123.858 121.223 0.050 0.000 2.334 542 L HA 0.368 4.708 4.340 -0.000 0.000 0.275 542 L C 0.457 177.412 176.870 0.141 0.000 1.036 542 L CA -0.741 54.191 54.840 0.152 0.000 0.807 542 L CB 0.951 43.095 42.059 0.142 0.000 1.231 542 L HN 0.818 nan 8.230 nan 0.000 0.438 543 E N 2.254 122.556 120.200 0.169 0.000 2.070 543 E HA -0.043 4.307 4.350 -0.000 0.000 0.249 543 E C -0.226 176.442 176.600 0.114 0.000 1.247 543 E CA 0.716 57.182 56.400 0.110 0.000 1.009 543 E CB -0.759 28.988 29.700 0.079 0.000 1.093 543 E HN 0.671 nan 8.360 nan 0.000 0.443 544 S N 1.502 117.255 115.700 0.087 0.000 3.419 544 S HA -0.288 4.182 4.470 -0.000 0.000 0.350 544 S C -0.236 174.455 174.600 0.151 0.000 1.128 544 S CA 1.070 59.315 58.200 0.074 0.000 0.999 544 S CB -2.165 61.058 63.200 0.039 0.000 0.923 544 S HN 0.758 nan 8.310 nan 0.000 0.522 545 Y N 1.624 121.933 120.300 0.014 0.000 2.880 545 Y HA 0.463 5.013 4.550 -0.000 0.000 0.329 545 Y C 0.728 176.648 175.900 0.033 0.000 1.156 545 Y CA -0.875 57.238 58.100 0.023 0.000 1.348 545 Y CB -0.207 38.281 38.460 0.047 0.000 1.280 545 Y HN 0.497 nan 8.280 nan 0.000 0.516 546 A N 5.209 128.117 122.820 0.147 0.000 2.511 546 A HA 0.403 4.723 4.320 -0.000 0.000 0.242 546 A C -0.577 177.090 177.584 0.139 0.000 1.069 546 A CA 0.538 52.633 52.037 0.097 0.000 0.763 546 A CB -0.219 18.809 19.000 0.047 0.000 1.001 546 A HN 0.975 nan 8.150 nan 0.000 0.498 547 F N 0.000 119.884 119.950 -0.110 0.000 2.286 547 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 547 F CA 0.000 57.914 58.000 -0.143 0.000 1.383 547 F CB 0.000 38.926 39.000 -0.123 0.000 1.145 547 F HN 0.000 nan 8.300 nan 0.000 0.574