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 3cge_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNYVIIGGDA AGMSAAMQIV RNDENANVVT LEKGEIYSYA QCGLPYVISG DATA SEQUENCE AIASTEKLIA RNVKTFRDKY GIDAKVRHEV TKVDTEKKIV YAEHTKTKDV DATA SEQUENCE FEFSYDRLLI ATGVRPVMPE WEGRDLQGVH LLKTIPDAER ILKTLETNKV DATA SEQUENCE EDVTIIGGGA IGLEMAETFV ELGKKVRMIE RNDHIGTIYD GDMAEYIYKE DATA SEQUENCE ADKHHIEILT NENVKAFKGN ERVEAVETDK GTYKADLVLV SVGVKPNTDF DATA SEQUENCE LEGTNIRTNH KGAIEVNAYM QTNVQDVYAA GDCATHYHVI KEIHDHIPIG DATA SEQUENCE TTANKQGRLA GLNMLDKRRA FKGTLGTGII KFMNLTLART GLNEKEAKGL DATA SEQUENCE HIPYKTVKVD STNMAGYYPN AKPLYLKLLY RSDTKQLLGG QVIGEEGVDK DATA SEQUENCE RIDVIAMALF NKMSIHDLED VDLSYAPPYN SVWDPIQQAA RRAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.190 176.300 -0.184 0.000 1.140 1 M CA 0.000 55.230 55.300 -0.117 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 N N 1.721 120.272 118.700 -0.249 0.000 2.469 2 N HA 0.333 5.073 4.740 0.000 0.000 0.239 2 N C -1.913 173.454 175.510 -0.238 0.000 1.053 2 N CA 0.259 53.226 53.050 -0.139 0.000 0.937 2 N CB 0.119 38.587 38.487 -0.032 0.000 1.163 2 N HN 0.250 nan 8.380 nan 0.000 0.509 3 Y N 0.288 120.619 120.300 0.051 0.000 2.341 3 Y HA 0.442 4.992 4.550 0.000 0.000 0.337 3 Y C 0.426 176.332 175.900 0.010 0.000 1.014 3 Y CA -0.863 57.251 58.100 0.024 0.000 1.111 3 Y CB 1.375 39.819 38.460 -0.025 0.000 1.194 3 Y HN 0.071 nan 8.280 nan 0.000 0.462 4 V N 5.542 125.535 119.914 0.132 0.000 2.540 4 V HA 0.482 4.602 4.120 0.000 0.000 0.302 4 V C -0.398 175.678 176.094 -0.030 0.000 1.035 4 V CA -0.913 61.403 62.300 0.026 0.000 0.873 4 V CB 1.826 33.667 31.823 0.031 0.000 0.992 4 V HN 0.591 nan 8.190 nan 0.000 0.428 5 I N 5.389 125.922 120.570 -0.062 0.000 2.447 5 I HA 0.490 4.660 4.170 0.000 0.000 0.287 5 I C -0.652 175.409 176.117 -0.092 0.000 1.023 5 I CA -0.383 60.875 61.300 -0.071 0.000 1.083 5 I CB 2.029 39.983 38.000 -0.077 0.000 1.245 5 I HN 0.428 nan 8.210 nan 0.000 0.434 6 I N 5.803 126.333 120.570 -0.067 0.000 2.304 6 I HA 0.627 4.797 4.170 0.000 0.000 0.291 6 I C 0.523 176.595 176.117 -0.075 0.000 1.018 6 I CA -0.243 61.013 61.300 -0.074 0.000 1.260 6 I CB 1.029 39.015 38.000 -0.023 0.000 1.390 6 I HN 0.822 nan 8.210 nan 0.000 0.475 7 G N 3.678 112.399 108.800 -0.130 0.000 3.367 7 G HA2 0.043 4.003 3.960 0.000 0.000 0.686 7 G HA3 0.043 4.003 3.960 0.000 0.000 0.686 7 G C -0.082 174.683 174.900 -0.225 0.000 1.146 7 G CA -0.517 44.491 45.100 -0.153 0.000 0.913 7 G HN 0.985 nan 8.290 nan 0.000 0.554 8 G N 0.693 109.261 108.800 -0.387 0.000 4.291 8 G HA2 0.524 4.484 3.960 0.000 0.000 0.304 8 G HA3 0.524 4.484 3.960 0.000 0.000 0.304 8 G C 0.077 174.757 174.900 -0.368 0.000 1.264 8 G CA 0.875 45.609 45.100 -0.609 0.000 1.039 8 G HN 0.738 nan 8.290 nan 0.000 0.578 9 D N -0.446 119.838 120.400 -0.194 0.000 2.723 9 D HA 0.591 5.231 4.640 0.000 0.000 0.205 9 D C 2.179 178.422 176.300 -0.095 0.000 1.295 9 D CA 0.331 54.256 54.000 -0.126 0.000 1.112 9 D CB 0.476 41.170 40.800 -0.178 0.000 1.193 9 D HN -0.028 nan 8.370 nan 0.000 0.610 10 A N 0.215 122.968 122.820 -0.111 0.000 1.859 10 A HA -0.037 4.283 4.320 0.000 0.000 0.217 10 A C 2.105 179.653 177.584 -0.060 0.000 1.198 10 A CA 3.277 55.267 52.037 -0.078 0.000 0.629 10 A CB -1.415 17.530 19.000 -0.092 0.000 0.830 10 A HN 0.438 nan 8.150 nan 0.000 0.446 11 A N -0.908 121.875 122.820 -0.061 0.000 1.872 11 A HA 0.207 4.527 4.320 0.000 0.000 0.214 11 A C 2.458 180.005 177.584 -0.061 0.000 1.187 11 A CA 1.878 53.884 52.037 -0.052 0.000 0.614 11 A CB -1.456 17.523 19.000 -0.035 0.000 0.826 11 A HN 0.788 nan 8.150 nan 0.000 0.442 12 G N -0.572 108.183 108.800 -0.074 0.000 2.459 12 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 12 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 12 G C 1.422 176.255 174.900 -0.112 0.000 1.183 12 G CA 1.486 46.530 45.100 -0.094 0.000 0.776 12 G HN 0.354 nan 8.290 nan 0.000 0.552 13 M N 1.093 120.625 119.600 -0.113 0.000 2.349 13 M HA 0.152 4.632 4.480 0.000 0.000 0.266 13 M C 2.644 178.910 176.300 -0.057 0.000 1.076 13 M CA 0.474 55.697 55.300 -0.129 0.000 1.126 13 M CB -0.981 31.542 32.600 -0.128 0.000 1.392 13 M HN 0.132 nan 8.290 nan 0.000 0.440 14 S N 1.346 117.019 115.700 -0.044 0.000 2.368 14 S HA -0.069 4.402 4.470 0.000 0.000 0.225 14 S C 2.128 176.687 174.600 -0.070 0.000 1.030 14 S CA 1.406 59.580 58.200 -0.043 0.000 0.999 14 S CB -0.281 62.896 63.200 -0.037 0.000 0.844 14 S HN 0.575 nan 8.310 nan 0.000 0.459 15 A N 1.491 124.260 122.820 -0.085 0.000 1.898 15 A HA 0.189 4.509 4.320 0.000 0.000 0.216 15 A C 2.365 179.860 177.584 -0.148 0.000 1.181 15 A CA 1.577 53.546 52.037 -0.113 0.000 0.620 15 A CB -1.107 17.826 19.000 -0.111 0.000 0.819 15 A HN 0.502 nan 8.150 nan 0.000 0.442 16 A N -0.692 122.043 122.820 -0.141 0.000 1.908 16 A HA -0.177 4.143 4.320 0.000 0.000 0.218 16 A C 2.153 179.651 177.584 -0.143 0.000 1.181 16 A CA 2.162 54.107 52.037 -0.152 0.000 0.627 16 A CB -0.508 18.392 19.000 -0.167 0.000 0.818 16 A HN 0.418 nan 8.150 nan 0.000 0.445 17 M N -0.585 118.940 119.600 -0.125 0.000 2.159 17 M HA -0.124 4.356 4.480 0.000 0.000 0.263 17 M C 2.211 178.427 176.300 -0.140 0.000 1.063 17 M CA 1.203 56.409 55.300 -0.157 0.000 1.110 17 M CB -1.393 31.117 32.600 -0.149 0.000 1.374 17 M HN 0.416 nan 8.290 nan 0.000 0.411 18 Q N 0.137 119.861 119.800 -0.126 0.000 2.050 18 Q HA -0.043 4.297 4.340 0.000 0.000 0.202 18 Q C 2.274 178.185 176.000 -0.149 0.000 0.980 18 Q CA 1.453 57.186 55.803 -0.118 0.000 0.840 18 Q CB -0.579 28.095 28.738 -0.107 0.000 0.898 18 Q HN 0.541 nan 8.270 nan 0.000 0.424 19 I N -0.100 120.339 120.570 -0.219 0.000 2.179 19 I HA -0.245 3.925 4.170 0.000 0.000 0.242 19 I C 2.377 178.376 176.117 -0.196 0.000 1.088 19 I CA 0.803 61.913 61.300 -0.317 0.000 1.357 19 I CB -0.359 37.311 38.000 -0.549 0.000 1.051 19 I HN -0.028 nan 8.210 nan 0.000 0.409 20 V N 0.695 120.528 119.914 -0.135 0.000 2.407 20 V HA -0.249 3.871 4.120 0.000 0.000 0.248 20 V C 2.575 178.657 176.094 -0.020 0.000 1.055 20 V CA 1.835 64.105 62.300 -0.049 0.000 1.049 20 V CB -0.626 31.190 31.823 -0.011 0.000 0.662 20 V HN 0.351 nan 8.190 nan 0.000 0.455 21 R N -0.094 120.379 120.500 -0.045 0.000 2.115 21 R HA -0.036 4.304 4.340 0.000 0.000 0.226 21 R C 1.373 177.662 176.300 -0.019 0.000 1.100 21 R CA 1.495 57.584 56.100 -0.018 0.000 0.980 21 R CB -0.152 30.129 30.300 -0.033 0.000 0.875 21 R HN 0.583 nan 8.270 nan 0.000 0.445 22 N N -0.147 118.528 118.700 -0.042 0.000 2.203 22 N HA -0.001 4.739 4.740 0.000 0.000 0.207 22 N C -1.087 174.409 175.510 -0.024 0.000 1.130 22 N CA 0.007 53.037 53.050 -0.033 0.000 0.861 22 N CB 0.791 39.252 38.487 -0.044 0.000 1.005 22 N HN -0.030 nan 8.380 nan 0.000 0.507 23 D N -0.274 120.114 120.400 -0.021 0.000 2.365 23 D HA 0.135 4.775 4.640 0.000 0.000 0.235 23 D C -0.027 176.290 176.300 0.028 0.000 1.368 23 D CA -0.287 53.720 54.000 0.012 0.000 1.001 23 D CB 0.957 41.776 40.800 0.032 0.000 1.364 23 D HN -0.163 nan 8.370 nan 0.000 0.577 24 E N 1.178 121.397 120.200 0.032 0.000 2.265 24 E HA -0.031 4.319 4.350 0.000 0.000 0.196 24 E C 1.118 177.746 176.600 0.046 0.000 0.996 24 E CA 0.863 57.285 56.400 0.036 0.000 0.832 24 E CB 0.186 29.904 29.700 0.030 0.000 0.756 24 E HN 0.375 nan 8.360 nan 0.000 0.491 25 N N 0.037 118.771 118.700 0.056 0.000 2.373 25 N HA 0.101 4.841 4.740 0.000 0.000 0.181 25 N C -0.013 175.550 175.510 0.089 0.000 1.082 25 N CA 0.323 53.410 53.050 0.062 0.000 0.885 25 N CB 0.322 38.842 38.487 0.054 0.000 0.977 25 N HN 0.037 nan 8.380 nan 0.000 0.462 26 A N 1.490 124.385 122.820 0.125 0.000 2.511 26 A HA 0.057 4.377 4.320 0.000 0.000 0.242 26 A C 0.359 178.041 177.584 0.163 0.000 1.069 26 A CA 0.020 52.185 52.037 0.214 0.000 0.763 26 A CB -0.111 19.037 19.000 0.246 0.000 1.001 26 A HN 0.163 nan 8.150 nan 0.000 0.498 27 N N 1.914 120.721 118.700 0.179 0.000 2.485 27 N HA 0.403 5.143 4.740 0.000 0.000 0.243 27 N C -1.191 174.422 175.510 0.171 0.000 0.987 27 N CA -0.227 52.901 53.050 0.130 0.000 0.940 27 N CB 0.906 39.445 38.487 0.086 0.000 1.122 27 N HN 0.260 nan 8.380 nan 0.000 0.509 28 V N 3.894 123.880 119.914 0.120 0.000 2.333 28 V HA 0.357 4.477 4.120 0.000 0.000 0.274 28 V C -0.010 176.096 176.094 0.020 0.000 1.028 28 V CA -0.857 61.495 62.300 0.087 0.000 0.851 28 V CB 1.176 33.012 31.823 0.023 0.000 1.000 28 V HN 0.324 nan 8.190 nan 0.000 0.456 29 V N 4.824 124.739 119.914 0.001 0.000 2.370 29 V HA 0.533 4.653 4.120 0.000 0.000 0.279 29 V C 0.485 176.497 176.094 -0.136 0.000 1.029 29 V CA -0.288 61.953 62.300 -0.097 0.000 0.870 29 V CB 1.955 33.694 31.823 -0.139 0.000 0.984 29 V HN 1.006 nan 8.190 nan 0.000 0.451 30 T N 3.778 118.241 114.554 -0.152 0.000 2.797 30 T HA 0.770 5.120 4.350 0.000 0.000 0.279 30 T C -0.797 173.815 174.700 -0.147 0.000 0.991 30 T CA -0.657 61.372 62.100 -0.117 0.000 0.979 30 T CB 1.198 70.049 68.868 -0.028 0.000 0.943 30 T HN 0.330 nan 8.240 nan 0.000 0.444 31 L N 2.508 123.624 121.223 -0.179 0.000 2.294 31 L HA 0.621 4.961 4.340 0.000 0.000 0.283 31 L C -0.180 176.600 176.870 -0.150 0.000 1.015 31 L CA -0.808 53.916 54.840 -0.194 0.000 0.831 31 L CB 1.372 43.296 42.059 -0.226 0.000 1.217 31 L HN 0.687 nan 8.230 nan 0.000 0.420 32 E N 2.959 123.083 120.200 -0.126 0.000 2.176 32 E HA 0.188 4.538 4.350 0.000 0.000 0.267 32 E C 0.404 176.949 176.600 -0.092 0.000 0.893 32 E CA -0.542 55.731 56.400 -0.211 0.000 0.761 32 E CB 1.783 31.161 29.700 -0.538 0.000 1.133 32 E HN 0.407 nan 8.360 nan 0.000 0.409 33 K N 2.738 123.078 120.400 -0.101 0.000 2.097 33 K HA 0.015 4.335 4.320 0.000 0.000 0.205 33 K C 0.864 177.427 176.600 -0.061 0.000 1.050 33 K CA 1.276 57.520 56.287 -0.071 0.000 0.938 33 K CB -0.186 32.267 32.500 -0.078 0.000 0.718 33 K HN 0.592 nan 8.250 nan 0.000 0.442 34 G N 0.075 108.835 108.800 -0.067 0.000 2.509 34 G HA2 0.060 4.020 3.960 0.000 0.000 0.269 34 G HA3 0.060 4.020 3.960 0.000 0.000 0.269 34 G C -0.065 174.823 174.900 -0.020 0.000 1.416 34 G CA -0.349 44.722 45.100 -0.049 0.000 1.052 34 G HN 0.314 nan 8.290 nan 0.000 0.542 35 E N -1.264 118.932 120.200 -0.006 0.000 2.526 35 E HA 0.218 4.568 4.350 0.000 0.000 0.208 35 E C -0.214 176.441 176.600 0.091 0.000 0.997 35 E CA 0.078 56.507 56.400 0.047 0.000 0.961 35 E CB 0.795 30.512 29.700 0.029 0.000 1.030 35 E HN 0.248 nan 8.360 nan 0.000 0.483 36 I N 1.250 121.846 120.570 0.045 0.000 2.418 36 I HA 0.273 4.443 4.170 0.000 0.000 0.287 36 I C -0.827 175.396 176.117 0.177 0.000 1.008 36 I CA -0.920 60.429 61.300 0.083 0.000 1.104 36 I CB 0.960 38.883 38.000 -0.128 0.000 1.264 36 I HN -0.133 nan 8.210 nan 0.000 0.438 37 Y N 2.922 123.319 120.300 0.162 0.000 2.432 37 Y HA 0.249 4.799 4.550 0.000 0.000 0.322 37 Y C 1.185 177.280 175.900 0.325 0.000 1.246 37 Y CA -0.486 57.743 58.100 0.214 0.000 1.268 37 Y CB 1.438 40.020 38.460 0.202 0.000 1.276 37 Y HN 0.574 nan 8.280 nan 0.000 0.499 38 S N 1.546 117.489 115.700 0.404 0.000 3.254 38 S HA -0.240 4.230 4.470 0.000 0.000 0.327 38 S C -1.080 173.686 174.600 0.277 0.000 0.892 38 S CA 0.870 59.254 58.200 0.307 0.000 1.357 38 S CB -2.055 61.421 63.200 0.459 0.000 1.022 38 S HN 0.629 nan 8.310 nan 0.000 0.524 39 Y N -2.089 118.266 120.300 0.092 0.000 2.576 39 Y HA 0.805 5.355 4.550 0.000 0.000 0.346 39 Y C -0.420 175.508 175.900 0.047 0.000 1.018 39 Y CA -1.348 56.792 58.100 0.067 0.000 1.050 39 Y CB 1.211 39.706 38.460 0.059 0.000 1.280 39 Y HN 0.246 nan 8.280 nan 0.000 0.474 40 A N 2.920 125.786 122.820 0.077 0.000 2.650 40 A HA 0.251 4.571 4.320 0.000 0.000 0.320 40 A C 0.511 178.128 177.584 0.054 0.000 1.466 40 A CA -0.620 51.415 52.037 -0.004 0.000 1.099 40 A CB -0.057 18.972 19.000 0.049 0.000 1.136 40 A HN 1.002 nan 8.150 nan 0.000 0.532 41 Q N 0.993 120.745 119.800 -0.079 0.000 2.234 41 Q HA -0.232 4.108 4.340 0.000 0.000 0.206 41 Q C 2.038 178.074 176.000 0.060 0.000 0.980 41 Q CA 1.989 57.821 55.803 0.047 0.000 0.869 41 Q CB -0.497 28.224 28.738 -0.028 0.000 0.912 41 Q HN 1.083 nan 8.270 nan 0.000 0.436 42 C N -1.856 117.470 119.300 0.044 0.000 2.419 42 C HA 0.056 4.516 4.460 0.000 0.000 0.281 42 C C 2.271 177.357 174.990 0.161 0.000 1.336 42 C CA 0.374 59.441 59.018 0.082 0.000 1.770 42 C CB -1.375 26.407 27.740 0.070 0.000 1.929 42 C HN 0.509 nan 8.230 nan 0.000 0.509 43 G N 0.377 109.273 108.800 0.159 0.000 2.880 43 G HA2 0.213 4.173 3.960 0.000 0.000 0.209 43 G HA3 0.213 4.173 3.960 0.000 0.000 0.209 43 G C 1.490 176.483 174.900 0.154 0.000 1.157 43 G CA 0.073 45.312 45.100 0.231 0.000 0.779 43 G HN 0.578 nan 8.290 nan 0.000 0.539 44 L N 0.774 122.040 121.223 0.072 0.000 2.012 44 L HA -0.070 4.270 4.340 0.000 0.000 0.210 44 L C 0.026 176.835 176.870 -0.102 0.000 1.073 44 L CA 1.359 56.204 54.840 0.008 0.000 0.748 44 L CB -1.184 40.889 42.059 0.022 0.000 0.891 44 L HN 0.115 nan 8.230 nan 0.000 0.431 45 P HA -0.186 nan 4.420 nan 0.000 0.219 45 P C 0.999 178.029 177.300 -0.450 0.000 1.146 45 P CA 1.541 64.384 63.100 -0.430 0.000 0.808 45 P CB -0.067 31.249 31.700 -0.640 0.000 0.779 46 Y N -2.120 118.150 120.300 -0.050 0.000 2.517 46 Y HA -0.013 4.537 4.550 0.000 0.000 0.281 46 Y C 2.212 178.088 175.900 -0.041 0.000 1.125 46 Y CA -0.006 58.067 58.100 -0.045 0.000 1.283 46 Y CB -0.693 37.752 38.460 -0.026 0.000 1.042 46 Y HN -0.247 nan 8.280 nan 0.000 0.547 47 V N 0.219 120.171 119.914 0.063 0.000 2.323 47 V HA -0.259 3.861 4.120 0.000 0.000 0.244 47 V C 2.052 178.132 176.094 -0.024 0.000 1.041 47 V CA 1.690 64.005 62.300 0.025 0.000 1.025 47 V CB -0.415 31.420 31.823 0.019 0.000 0.656 47 V HN 0.376 nan 8.190 nan 0.000 0.451 48 I N 1.189 121.710 120.570 -0.082 0.000 2.361 48 I HA -0.204 3.966 4.170 0.000 0.000 0.251 48 I C 2.537 178.577 176.117 -0.128 0.000 1.133 48 I CA 1.747 62.970 61.300 -0.128 0.000 1.413 48 I CB -0.455 37.414 38.000 -0.218 0.000 1.073 48 I HN 0.461 nan 8.210 nan 0.000 0.424 49 S N 0.345 115.974 115.700 -0.119 0.000 2.481 49 S HA 0.073 4.543 4.470 0.000 0.000 0.231 49 S C 1.788 176.376 174.600 -0.019 0.000 0.996 49 S CA 0.637 58.790 58.200 -0.077 0.000 0.942 49 S CB 0.080 63.250 63.200 -0.050 0.000 0.768 49 S HN 0.622 nan 8.310 nan 0.000 0.520 50 G N 0.373 109.171 108.800 -0.004 0.000 2.175 50 G HA2 -0.184 3.776 3.960 0.000 0.000 0.244 50 G HA3 -0.184 3.776 3.960 0.000 0.000 0.244 50 G C 0.930 175.844 174.900 0.023 0.000 0.982 50 G CA 0.196 45.301 45.100 0.009 0.000 0.641 50 G HN 1.178 nan 8.290 nan 0.000 0.527 51 A N -0.658 122.189 122.820 0.046 0.000 1.969 51 A HA 0.545 4.865 4.320 0.000 0.000 0.218 51 A C 1.147 178.753 177.584 0.036 0.000 1.169 51 A CA 1.341 53.406 52.037 0.048 0.000 0.635 51 A CB 0.010 19.062 19.000 0.086 0.000 0.810 51 A HN 0.791 nan 8.150 nan 0.000 0.445 52 I N -1.509 119.092 120.570 0.052 0.000 2.441 52 I HA 0.395 4.565 4.170 0.000 0.000 0.295 52 I C 1.424 177.557 176.117 0.028 0.000 0.994 52 I CA -0.357 60.966 61.300 0.039 0.000 1.144 52 I CB 1.933 39.970 38.000 0.061 0.000 1.314 52 I HN 0.166 nan 8.210 nan 0.000 0.445 53 A N 4.487 127.318 122.820 0.019 0.000 1.873 53 A HA -0.097 4.223 4.320 0.000 0.000 0.218 53 A C 0.941 178.533 177.584 0.014 0.000 1.193 53 A CA 2.079 54.124 52.037 0.014 0.000 0.629 53 A CB -0.364 18.642 19.000 0.010 0.000 0.826 53 A HN 0.826 nan 8.150 nan 0.000 0.447 54 S N -4.828 110.883 115.700 0.017 0.000 2.611 54 S HA 0.376 4.846 4.470 0.000 0.000 0.268 54 S C 0.473 175.086 174.600 0.022 0.000 1.156 54 S CA 0.297 58.506 58.200 0.014 0.000 0.817 54 S CB 0.648 63.854 63.200 0.010 0.000 1.122 54 S HN 0.794 nan 8.310 nan 0.000 0.466 55 T N -1.833 112.730 114.554 0.015 0.000 2.929 55 T HA -0.058 4.292 4.350 0.000 0.000 0.271 55 T C 1.299 176.016 174.700 0.029 0.000 1.085 55 T CA 1.511 63.624 62.100 0.021 0.000 1.125 55 T CB -0.651 68.215 68.868 -0.005 0.000 0.874 55 T HN 0.747 nan 8.240 nan 0.000 0.494 56 E N 1.139 121.352 120.200 0.022 0.000 2.160 56 E HA -0.177 4.173 4.350 0.000 0.000 0.195 56 E C 1.741 178.363 176.600 0.038 0.000 0.991 56 E CA 0.846 57.262 56.400 0.026 0.000 0.810 56 E CB 0.006 29.717 29.700 0.018 0.000 0.742 56 E HN 0.332 nan 8.360 nan 0.000 0.466 57 K N 0.096 120.518 120.400 0.036 0.000 2.442 57 K HA -0.069 4.251 4.320 0.000 0.000 0.198 57 K C 1.740 178.373 176.600 0.055 0.000 1.042 57 K CA 0.518 56.828 56.287 0.038 0.000 0.958 57 K CB 0.083 32.602 32.500 0.031 0.000 0.766 57 K HN 0.339 nan 8.250 nan 0.000 0.474 58 L N 0.522 121.791 121.223 0.078 0.000 2.567 58 L HA 0.197 4.537 4.340 0.000 0.000 0.225 58 L C 0.727 177.686 176.870 0.148 0.000 1.119 58 L CA -0.130 54.778 54.840 0.114 0.000 0.871 58 L CB 0.045 42.194 42.059 0.151 0.000 1.036 58 L HN -0.028 nan 8.230 nan 0.000 0.459 59 I N 0.596 121.242 120.570 0.127 0.000 2.379 59 I HA 0.042 4.212 4.170 0.000 0.000 0.290 59 I C 1.368 177.547 176.117 0.104 0.000 1.063 59 I CA -0.156 61.233 61.300 0.148 0.000 1.351 59 I CB 1.535 39.608 38.000 0.121 0.000 1.410 59 I HN 0.042 nan 8.210 nan 0.000 0.505 60 A N 6.862 129.751 122.820 0.114 0.000 1.930 60 A HA 0.073 4.393 4.320 0.000 0.000 0.215 60 A C 1.208 178.809 177.584 0.030 0.000 1.176 60 A CA 0.888 52.966 52.037 0.067 0.000 0.632 60 A CB 0.123 19.164 19.000 0.069 0.000 0.819 60 A HN 0.735 nan 8.150 nan 0.000 0.445 61 R N 0.005 120.534 120.500 0.048 0.000 2.508 61 R HA 0.212 4.552 4.340 0.000 0.000 0.283 61 R C -1.556 174.721 176.300 -0.039 0.000 1.120 61 R CA -0.545 55.486 56.100 -0.115 0.000 0.958 61 R CB 0.775 30.846 30.300 -0.381 0.000 1.215 61 R HN 0.408 nan 8.270 nan 0.000 0.427 62 N N 2.020 120.670 118.700 -0.084 0.000 2.479 62 N HA -0.053 4.687 4.740 0.000 0.000 0.257 62 N C 0.971 176.509 175.510 0.047 0.000 1.232 62 N CA 0.095 53.151 53.050 0.011 0.000 0.920 62 N CB 1.684 40.158 38.487 -0.021 0.000 1.105 62 N HN 0.334 nan 8.380 nan 0.000 0.444 63 V N 3.201 123.192 119.914 0.129 0.000 2.490 63 V HA -0.218 3.902 4.120 0.000 0.000 0.250 63 V C 2.406 178.508 176.094 0.014 0.000 1.061 63 V CA 1.844 64.166 62.300 0.038 0.000 1.064 63 V CB -0.365 31.375 31.823 -0.139 0.000 0.670 63 V HN 0.690 nan 8.190 nan 0.000 0.461 64 K N -0.908 119.488 120.400 -0.007 0.000 2.057 64 K HA -0.168 4.152 4.320 0.000 0.000 0.207 64 K C 2.056 178.627 176.600 -0.048 0.000 1.049 64 K CA 2.000 58.272 56.287 -0.026 0.000 0.931 64 K CB -0.306 32.177 32.500 -0.027 0.000 0.714 64 K HN 0.569 nan 8.250 nan 0.000 0.440 65 T N 0.842 115.341 114.554 -0.092 0.000 2.708 65 T HA -0.128 4.223 4.350 0.000 0.000 0.266 65 T C 1.511 176.159 174.700 -0.086 0.000 1.037 65 T CA 1.532 63.536 62.100 -0.160 0.000 1.146 65 T CB -0.364 68.359 68.868 -0.241 0.000 0.865 65 T HN 0.134 nan 8.240 nan 0.000 0.435 66 F N 1.603 121.585 119.950 0.054 0.000 2.126 66 F HA -0.065 4.462 4.527 0.000 0.000 0.299 66 F C 2.572 178.391 175.800 0.032 0.000 1.096 66 F CA 1.071 59.130 58.000 0.099 0.000 1.255 66 F CB -0.436 38.510 39.000 -0.090 0.000 0.997 66 F HN 0.032 nan 8.300 nan 0.000 0.479 67 R N -0.089 120.489 120.500 0.129 0.000 2.055 67 R HA -0.104 4.236 4.340 0.000 0.000 0.228 67 R C 1.869 178.173 176.300 0.006 0.000 1.143 67 R CA 1.596 57.721 56.100 0.040 0.000 0.945 67 R CB -0.573 29.722 30.300 -0.009 0.000 0.841 67 R HN 0.182 nan 8.270 nan 0.000 0.429 68 D N 0.298 120.676 120.400 -0.037 0.000 2.103 68 D HA -0.117 4.523 4.640 0.000 0.000 0.199 68 D C 1.694 177.916 176.300 -0.130 0.000 0.978 68 D CA 1.221 55.178 54.000 -0.073 0.000 0.829 68 D CB -0.020 40.732 40.800 -0.081 0.000 0.981 68 D HN 0.098 nan 8.370 nan 0.000 0.464 69 K N -0.806 119.450 120.400 -0.240 0.000 2.211 69 K HA -0.014 4.306 4.320 0.000 0.000 0.201 69 K C 1.089 177.367 176.600 -0.538 0.000 1.052 69 K CA 0.531 56.536 56.287 -0.470 0.000 0.973 69 K CB 0.217 32.269 32.500 -0.748 0.000 0.766 69 K HN 0.200 nan 8.250 nan 0.000 0.466 70 Y N -0.966 119.334 120.300 -0.000 0.000 2.445 70 Y HA 0.242 4.793 4.550 0.000 0.000 0.247 70 Y C 1.036 176.952 175.900 0.026 0.000 1.129 70 Y CA 0.013 58.127 58.100 0.025 0.000 1.251 70 Y CB 1.355 39.858 38.460 0.071 0.000 1.176 70 Y HN 0.208 nan 8.280 nan 0.000 0.522 71 G N 1.768 110.635 108.800 0.111 0.000 2.225 71 G HA2 -0.325 3.635 3.960 0.000 0.000 0.267 71 G HA3 -0.325 3.635 3.960 0.000 0.000 0.267 71 G C -0.102 174.843 174.900 0.076 0.000 1.024 71 G CA 0.105 45.247 45.100 0.070 0.000 0.784 71 G HN 0.350 nan 8.290 nan 0.000 0.507 72 I N 0.500 121.129 120.570 0.099 0.000 2.371 72 I HA 0.167 4.337 4.170 0.000 0.000 0.290 72 I C 0.475 176.586 176.117 -0.009 0.000 1.028 72 I CA -0.489 60.837 61.300 0.044 0.000 1.345 72 I CB 1.071 39.093 38.000 0.037 0.000 1.407 72 I HN -0.016 nan 8.210 nan 0.000 0.501 73 D N 6.885 127.267 120.400 -0.029 0.000 2.600 73 D HA 0.172 4.812 4.640 0.000 0.000 0.226 73 D C -0.046 176.178 176.300 -0.126 0.000 1.119 73 D CA -0.038 53.925 54.000 -0.060 0.000 1.051 73 D CB 0.140 40.919 40.800 -0.034 0.000 1.106 73 D HN 0.526 nan 8.370 nan 0.000 0.491 74 A N 4.229 126.954 122.820 -0.158 0.000 2.350 74 A HA 0.293 4.613 4.320 0.000 0.000 0.293 74 A C 0.317 177.783 177.584 -0.196 0.000 1.231 74 A CA -0.456 51.436 52.037 -0.242 0.000 0.883 74 A CB 0.354 19.042 19.000 -0.520 0.000 1.133 74 A HN 0.198 nan 8.150 nan 0.000 0.533 75 K N 2.076 122.381 120.400 -0.158 0.000 2.159 75 K HA 0.512 4.832 4.320 0.000 0.000 0.266 75 K C -0.024 176.581 176.600 0.007 0.000 0.975 75 K CA -0.443 55.686 56.287 -0.264 0.000 0.865 75 K CB 1.772 33.792 32.500 -0.800 0.000 1.087 75 K HN 0.584 nan 8.250 nan 0.000 0.446 76 V N -0.984 118.978 119.914 0.080 0.000 2.975 76 V HA 0.500 4.620 4.120 0.000 0.000 0.318 76 V C 0.427 176.633 176.094 0.187 0.000 1.077 76 V CA -1.028 61.374 62.300 0.170 0.000 1.000 76 V CB 1.170 33.096 31.823 0.171 0.000 1.066 76 V HN 0.840 nan 8.190 nan 0.000 0.452 77 R N -0.507 120.028 120.500 0.058 0.000 3.758 77 R HA -0.182 4.158 4.340 0.000 0.000 0.299 77 R C -0.805 175.412 176.300 -0.137 0.000 1.182 77 R CA 1.114 57.143 56.100 -0.118 0.000 0.809 77 R CB -2.291 27.809 30.300 -0.334 0.000 1.249 77 R HN 0.978 nan 8.270 nan 0.000 0.497 78 H N 0.525 119.529 119.070 -0.109 0.000 2.691 78 H HA 0.240 4.796 4.556 0.000 0.000 0.281 78 H C -0.291 175.007 175.328 -0.051 0.000 1.121 78 H CA -0.538 55.496 56.048 -0.025 0.000 1.254 78 H CB 0.917 30.673 29.762 -0.010 0.000 1.390 78 H HN 0.137 nan 8.280 nan 0.000 0.491 79 E N 3.604 123.807 120.200 0.006 0.000 2.130 79 E HA 0.220 4.570 4.350 0.000 0.000 0.284 79 E C -0.546 176.022 176.600 -0.053 0.000 1.018 79 E CA -0.689 55.679 56.400 -0.054 0.000 0.817 79 E CB 0.881 30.545 29.700 -0.061 0.000 1.078 79 E HN 0.294 nan 8.360 nan 0.000 0.396 80 V N 4.831 124.635 119.914 -0.182 0.000 2.470 80 V HA -0.003 4.117 4.120 0.000 0.000 0.276 80 V C 1.395 177.325 176.094 -0.274 0.000 1.040 80 V CA 0.622 62.796 62.300 -0.211 0.000 1.008 80 V CB 0.954 32.560 31.823 -0.361 0.000 0.990 80 V HN 0.907 nan 8.190 nan 0.000 0.477 81 T N 1.475 116.031 114.554 0.004 0.000 3.000 81 T HA 0.232 4.582 4.350 0.000 0.000 0.248 81 T C 0.371 175.203 174.700 0.221 0.000 1.034 81 T CA 0.054 62.205 62.100 0.086 0.000 1.060 81 T CB 0.206 69.124 68.868 0.083 0.000 0.983 81 T HN 0.701 nan 8.240 nan 0.000 0.482 82 K N -0.062 120.512 120.400 0.291 0.000 2.575 82 K HA 0.658 4.979 4.320 0.000 0.000 0.279 82 K C -2.225 174.656 176.600 0.468 0.000 0.969 82 K CA -1.063 55.432 56.287 0.348 0.000 0.868 82 K CB 2.041 34.629 32.500 0.146 0.000 1.457 82 K HN -0.067 nan 8.250 nan 0.000 0.426 83 V N 1.276 121.430 119.914 0.401 0.000 2.540 83 V HA 0.306 4.426 4.120 0.000 0.000 0.302 83 V C -1.208 175.091 176.094 0.342 0.000 1.035 83 V CA -0.613 61.926 62.300 0.397 0.000 0.873 83 V CB 1.701 33.711 31.823 0.310 0.000 0.992 83 V HN 0.873 nan 8.190 nan 0.000 0.428 84 D N 2.998 123.640 120.400 0.404 0.000 2.454 84 D HA 0.198 4.838 4.640 0.000 0.000 0.225 84 D C 1.203 177.648 176.300 0.241 0.000 1.081 84 D CA -0.006 54.171 54.000 0.294 0.000 0.864 84 D CB 1.973 42.978 40.800 0.342 0.000 1.040 84 D HN 0.727 nan 8.370 nan 0.000 0.517 85 T N 0.660 115.334 114.554 0.201 0.000 3.067 85 T HA -0.017 4.333 4.350 0.000 0.000 0.261 85 T C 1.224 175.986 174.700 0.102 0.000 1.110 85 T CA 0.446 62.671 62.100 0.207 0.000 1.113 85 T CB 0.332 69.301 68.868 0.168 0.000 0.917 85 T HN 0.209 nan 8.240 nan 0.000 0.499 86 E N 1.998 122.240 120.200 0.070 0.000 2.051 86 E HA 0.054 4.404 4.350 0.000 0.000 0.189 86 E C 2.073 178.670 176.600 -0.005 0.000 0.979 86 E CA 0.924 57.341 56.400 0.029 0.000 0.803 86 E CB -0.093 29.625 29.700 0.031 0.000 0.761 86 E HN 0.568 nan 8.360 nan 0.000 0.451 87 K N 0.633 121.038 120.400 0.008 0.000 2.418 87 K HA 0.029 4.349 4.320 0.000 0.000 0.195 87 K C 0.002 176.526 176.600 -0.127 0.000 1.035 87 K CA 0.101 56.372 56.287 -0.027 0.000 1.003 87 K CB 0.169 32.687 32.500 0.029 0.000 0.793 87 K HN -0.007 nan 8.250 nan 0.000 0.494 88 K N 0.786 121.074 120.400 -0.187 0.000 3.239 88 K HA -0.170 4.150 4.320 0.000 0.000 0.270 88 K C -0.944 175.389 176.600 -0.446 0.000 1.049 88 K CA 0.475 56.377 56.287 -0.642 0.000 0.769 88 K CB -1.683 30.282 32.500 -0.893 0.000 1.305 88 K HN 0.214 nan 8.250 nan 0.000 0.469 89 I N 0.520 121.077 120.570 -0.022 0.000 2.498 89 I HA 0.309 4.479 4.170 0.000 0.000 0.290 89 I C 0.036 176.205 176.117 0.086 0.000 1.032 89 I CA -1.302 59.982 61.300 -0.027 0.000 1.073 89 I CB 2.222 40.087 38.000 -0.224 0.000 1.251 89 I HN -0.191 nan 8.210 nan 0.000 0.426 90 V N 6.310 126.283 119.914 0.099 0.000 2.398 90 V HA 0.341 4.461 4.120 0.000 0.000 0.286 90 V C -1.036 175.090 176.094 0.052 0.000 1.026 90 V CA -0.587 61.825 62.300 0.187 0.000 0.868 90 V CB 1.295 33.278 31.823 0.267 0.000 0.982 90 V HN 0.396 nan 8.190 nan 0.000 0.443 91 Y N 3.049 123.501 120.300 0.253 0.000 2.342 91 Y HA 0.715 5.265 4.550 0.000 0.000 0.338 91 Y C 0.446 176.478 175.900 0.219 0.000 0.965 91 Y CA -0.512 57.716 58.100 0.212 0.000 1.159 91 Y CB 1.611 40.150 38.460 0.132 0.000 1.157 91 Y HN 0.691 nan 8.280 nan 0.000 0.486 92 A N 3.151 126.228 122.820 0.429 0.000 2.342 92 A HA 0.571 4.891 4.320 0.000 0.000 0.323 92 A C -0.765 177.008 177.584 0.315 0.000 1.125 92 A CA -0.834 51.425 52.037 0.369 0.000 0.785 92 A CB 1.019 20.330 19.000 0.518 0.000 1.221 92 A HN 0.749 nan 8.150 nan 0.000 0.463 93 E N 1.813 122.118 120.200 0.176 0.000 2.156 93 E HA 0.184 4.534 4.350 0.000 0.000 0.279 93 E C -0.706 175.952 176.600 0.098 0.000 0.965 93 E CA -0.570 55.902 56.400 0.121 0.000 0.789 93 E CB 0.571 30.309 29.700 0.063 0.000 1.098 93 E HN 0.798 nan 8.360 nan 0.000 0.397 94 H N 3.707 122.816 119.070 0.065 0.000 2.929 94 H HA -0.015 4.541 4.556 0.000 0.000 0.317 94 H C 0.821 176.162 175.328 0.022 0.000 1.031 94 H CA 1.070 57.124 56.048 0.010 0.000 1.466 94 H CB 1.241 31.095 29.762 0.152 0.000 1.482 94 H HN 0.746 nan 8.280 nan 0.000 0.561 95 T N 2.115 116.498 114.554 -0.284 0.000 2.962 95 T HA -0.067 4.283 4.350 0.000 0.000 0.270 95 T C 1.392 176.097 174.700 0.007 0.000 1.088 95 T CA 0.624 62.657 62.100 -0.111 0.000 1.127 95 T CB 0.307 69.093 68.868 -0.136 0.000 0.883 95 T HN 0.422 nan 8.240 nan 0.000 0.493 96 K N 1.384 121.863 120.400 0.132 0.000 2.216 96 K HA 0.121 4.441 4.320 0.000 0.000 0.207 96 K C 2.735 179.472 176.600 0.229 0.000 1.041 96 K CA 1.548 57.962 56.287 0.211 0.000 0.966 96 K CB -1.142 31.509 32.500 0.252 0.000 0.955 96 K HN 0.584 nan 8.250 nan 0.000 0.468 97 T N -0.272 114.490 114.554 0.348 0.000 3.055 97 T HA 0.048 4.398 4.350 0.000 0.000 0.265 97 T C 0.661 175.420 174.700 0.097 0.000 1.111 97 T CA 0.326 62.502 62.100 0.126 0.000 1.118 97 T CB -0.019 68.836 68.868 -0.022 0.000 0.909 97 T HN 0.064 nan 8.240 nan 0.000 0.501 98 K N 0.281 120.769 120.400 0.146 0.000 3.426 98 K HA -0.126 4.194 4.320 0.000 0.000 0.315 98 K C -0.741 175.865 176.600 0.009 0.000 1.293 98 K CA 1.055 57.385 56.287 0.072 0.000 0.955 98 K CB -2.205 30.317 32.500 0.036 0.000 1.238 98 K HN 0.528 nan 8.250 nan 0.000 0.441 99 D N 0.442 120.833 120.400 -0.015 0.000 2.423 99 D HA 0.174 4.814 4.640 0.000 0.000 0.238 99 D C 0.226 176.285 176.300 -0.403 0.000 1.142 99 D CA -0.003 53.849 54.000 -0.246 0.000 0.884 99 D CB 0.831 41.426 40.800 -0.342 0.000 1.199 99 D HN -0.175 nan 8.370 nan 0.000 0.438 100 V N 2.866 122.464 119.914 -0.527 0.000 2.398 100 V HA 0.422 4.542 4.120 0.000 0.000 0.286 100 V C -0.392 175.359 176.094 -0.572 0.000 1.026 100 V CA -0.634 61.459 62.300 -0.346 0.000 0.868 100 V CB 0.600 32.361 31.823 -0.104 0.000 0.982 100 V HN 0.307 nan 8.190 nan 0.000 0.443 101 F N 1.946 121.923 119.950 0.045 0.000 2.520 101 F HA 0.555 5.082 4.527 0.000 0.000 0.322 101 F C 0.404 176.026 175.800 -0.297 0.000 1.103 101 F CA -0.716 57.212 58.000 -0.120 0.000 0.926 101 F CB 1.722 40.705 39.000 -0.027 0.000 1.154 101 F HN 0.400 nan 8.300 nan 0.000 0.453 102 E N 2.333 122.312 120.200 -0.367 0.000 2.204 102 E HA 0.551 4.901 4.350 0.000 0.000 0.276 102 E C -1.589 174.557 176.600 -0.758 0.000 0.974 102 E CA -0.696 55.429 56.400 -0.458 0.000 0.815 102 E CB 1.698 31.203 29.700 -0.325 0.000 1.119 102 E HN 0.390 nan 8.360 nan 0.000 0.393 103 F N 1.166 121.087 119.950 -0.047 0.000 2.612 103 F HA 0.153 4.680 4.527 0.000 0.000 0.332 103 F C 0.227 176.041 175.800 0.022 0.000 1.167 103 F CA -0.938 57.072 58.000 0.018 0.000 0.970 103 F CB 1.710 40.746 39.000 0.060 0.000 1.234 103 F HN 0.243 nan 8.300 nan 0.000 0.453 104 S N 3.532 119.307 115.700 0.125 0.000 2.565 104 S HA 0.622 5.092 4.470 0.000 0.000 0.274 104 S C -0.886 173.794 174.600 0.133 0.000 1.309 104 S CA -0.349 57.880 58.200 0.049 0.000 1.043 104 S CB 0.529 63.705 63.200 -0.039 0.000 0.939 104 S HN 0.572 nan 8.310 nan 0.000 0.504 105 Y N 0.084 120.400 120.300 0.026 0.000 2.536 105 Y HA 0.656 5.206 4.550 0.000 0.000 0.347 105 Y C 0.044 175.926 175.900 -0.030 0.000 1.000 105 Y CA -1.255 56.847 58.100 0.004 0.000 1.051 105 Y CB 0.948 39.428 38.460 0.033 0.000 1.259 105 Y HN 0.448 nan 8.280 nan 0.000 0.468 106 D N 1.005 121.437 120.400 0.054 0.000 2.259 106 D HA 0.118 4.758 4.640 0.000 0.000 0.216 106 D C -0.025 176.385 176.300 0.184 0.000 0.961 106 D CA 0.949 54.943 54.000 -0.011 0.000 0.878 106 D CB 0.334 41.049 40.800 -0.143 0.000 1.009 106 D HN 0.553 nan 8.370 nan 0.000 0.490 107 R N 0.098 120.712 120.500 0.190 0.000 2.686 107 R HA 0.529 4.869 4.340 0.000 0.000 0.283 107 R C -1.364 175.025 176.300 0.148 0.000 0.978 107 R CA -0.806 55.449 56.100 0.258 0.000 0.897 107 R CB 2.518 32.904 30.300 0.144 0.000 1.192 107 R HN -0.078 nan 8.270 nan 0.000 0.457 108 L N 3.351 124.561 121.223 -0.021 0.000 2.365 108 L HA 0.552 4.892 4.340 0.000 0.000 0.273 108 L C -1.737 175.120 176.870 -0.023 0.000 1.000 108 L CA -0.829 53.839 54.840 -0.287 0.000 0.819 108 L CB 1.765 43.273 42.059 -0.918 0.000 1.284 108 L HN 0.529 nan 8.230 nan 0.000 0.418 109 L N 5.973 127.176 121.223 -0.032 0.000 2.333 109 L HA 0.630 4.970 4.340 0.000 0.000 0.280 109 L C -1.090 175.787 176.870 0.012 0.000 1.004 109 L CA -0.112 54.743 54.840 0.025 0.000 0.820 109 L CB 1.404 43.458 42.059 -0.009 0.000 1.247 109 L HN 0.570 nan 8.230 nan 0.000 0.416 110 I N 5.624 126.222 120.570 0.046 0.000 2.304 110 I HA 0.557 4.727 4.170 0.000 0.000 0.291 110 I C 0.383 176.533 176.117 0.055 0.000 1.018 110 I CA -0.015 61.327 61.300 0.071 0.000 1.260 110 I CB 1.523 39.572 38.000 0.082 0.000 1.390 110 I HN 0.814 nan 8.210 nan 0.000 0.475 111 A N 3.508 126.354 122.820 0.043 0.000 2.992 111 A HA 0.248 4.568 4.320 0.000 0.000 0.263 111 A C 0.893 178.489 177.584 0.019 0.000 0.928 111 A CA -0.298 51.751 52.037 0.019 0.000 1.061 111 A CB -0.360 18.628 19.000 -0.019 0.000 1.173 111 A HN 0.723 nan 8.150 nan 0.000 0.482 112 T N -3.071 111.524 114.554 0.068 0.000 3.129 112 T HA 0.431 4.781 4.350 0.000 0.000 0.251 112 T C 1.347 176.088 174.700 0.068 0.000 1.117 112 T CA 1.017 63.163 62.100 0.077 0.000 1.034 112 T CB -0.268 68.716 68.868 0.193 0.000 0.968 112 T HN 2.007 nan 8.240 nan 0.000 0.526 113 G N 1.477 110.316 108.800 0.066 0.000 2.601 113 G HA2 -0.149 3.811 3.960 0.000 0.000 0.261 113 G HA3 -0.149 3.811 3.960 0.000 0.000 0.261 113 G C -0.137 174.821 174.900 0.097 0.000 1.289 113 G CA 0.273 45.416 45.100 0.071 0.000 0.920 113 G HN 1.497 nan 8.290 nan 0.000 0.571 114 V N -2.048 117.923 119.914 0.095 0.000 3.019 114 V HA 0.991 5.111 4.120 0.000 0.000 0.317 114 V C 0.185 176.328 176.094 0.081 0.000 1.094 114 V CA -0.168 62.194 62.300 0.103 0.000 1.000 114 V CB 1.759 33.662 31.823 0.134 0.000 1.060 114 V HN 1.567 nan 8.190 nan 0.000 0.443 115 R N 1.549 122.094 120.500 0.076 0.000 2.711 115 R HA 0.752 5.092 4.340 0.000 0.000 0.284 115 R C -2.942 173.397 176.300 0.066 0.000 0.968 115 R CA -1.978 54.162 56.100 0.068 0.000 0.924 115 R CB 1.928 32.264 30.300 0.060 0.000 1.162 115 R HN 0.549 nan 8.270 nan 0.000 0.465 116 P HA 0.005 nan 4.420 nan 0.000 0.271 116 P C -0.379 176.953 177.300 0.053 0.000 1.216 116 P CA -0.365 62.775 63.100 0.067 0.000 0.776 116 P CB 0.946 32.694 31.700 0.079 0.000 0.881 117 V N 4.527 124.468 119.914 0.044 0.000 2.461 117 V HA 0.226 4.346 4.120 0.000 0.000 0.275 117 V C 0.596 176.688 176.094 -0.003 0.000 1.047 117 V CA -0.094 62.212 62.300 0.009 0.000 0.955 117 V CB 0.774 32.593 31.823 -0.008 0.000 0.988 117 V HN 0.544 nan 8.190 nan 0.000 0.471 118 M N 9.322 128.903 119.600 -0.032 0.000 2.044 118 M HA 0.550 5.030 4.480 0.000 0.000 0.333 118 M C -2.578 173.586 176.300 -0.226 0.000 1.004 118 M CA -1.982 53.282 55.300 -0.060 0.000 0.954 118 M CB 1.192 33.811 32.600 0.031 0.000 1.468 118 M HN 0.312 nan 8.290 nan 0.000 0.414 119 P HA 0.031 nan 4.420 nan 0.000 0.269 119 P C -0.732 176.182 177.300 -0.643 0.000 1.217 119 P CA 0.062 62.697 63.100 -0.775 0.000 0.783 119 P CB 0.453 31.219 31.700 -1.555 0.000 0.898 120 E N 0.945 120.864 120.200 -0.467 0.000 2.515 120 E HA 0.025 4.375 4.350 0.000 0.000 0.315 120 E C -0.339 176.174 176.600 -0.145 0.000 1.523 120 E CA 0.162 56.428 56.400 -0.224 0.000 1.704 120 E CB -0.251 29.370 29.700 -0.132 0.000 1.395 120 E HN 0.418 nan 8.360 nan 0.000 0.490 121 W N 1.392 122.651 121.300 -0.069 0.000 2.218 121 W HA 0.136 4.796 4.660 0.001 0.000 0.326 121 W C 1.169 177.628 176.519 -0.101 0.000 1.276 121 W CA -1.042 56.211 57.345 -0.153 0.000 1.210 121 W CB 0.156 29.396 29.460 -0.367 0.000 1.143 121 W HN 0.252 nan 8.180 nan 0.000 0.563 122 E N 0.818 121.098 120.200 0.134 0.000 2.502 122 E HA 0.182 4.532 4.350 0.000 0.000 0.261 122 E C 1.216 177.880 176.600 0.106 0.000 0.974 122 E CA 1.444 57.894 56.400 0.083 0.000 0.936 122 E CB 0.159 29.881 29.700 0.038 0.000 0.926 122 E HN 0.742 nan 8.360 nan 0.000 0.459 123 G N 4.496 113.392 108.800 0.160 0.000 2.176 123 G HA2 -0.362 3.598 3.960 0.000 0.000 0.253 123 G HA3 -0.362 3.598 3.960 0.000 0.000 0.253 123 G C 0.983 176.125 174.900 0.403 0.000 0.979 123 G CA 0.463 45.719 45.100 0.261 0.000 0.641 123 G HN 0.714 nan 8.290 nan 0.000 0.530 124 R N 0.262 120.992 120.500 0.384 0.000 2.189 124 R HA -0.190 4.150 4.340 0.000 0.000 0.252 124 R C 1.358 177.786 176.300 0.214 0.000 1.134 124 R CA 2.255 58.574 56.100 0.366 0.000 0.954 124 R CB -0.273 30.151 30.300 0.207 0.000 0.890 124 R HN 0.465 nan 8.270 nan 0.000 0.443 125 D N -0.064 120.417 120.400 0.134 0.000 2.340 125 D HA 0.079 4.719 4.640 0.000 0.000 0.217 125 D C 0.085 176.402 176.300 0.028 0.000 1.081 125 D CA 0.106 54.143 54.000 0.063 0.000 0.842 125 D CB 0.124 40.956 40.800 0.053 0.000 0.934 125 D HN 0.180 nan 8.370 nan 0.000 0.511 126 L N 1.454 122.698 121.223 0.036 0.000 2.453 126 L HA 0.005 4.345 4.340 0.000 0.000 0.272 126 L C 0.904 177.728 176.870 -0.077 0.000 1.182 126 L CA -0.303 54.533 54.840 -0.006 0.000 0.858 126 L CB 0.413 42.478 42.059 0.011 0.000 1.120 126 L HN -0.114 nan 8.230 nan 0.000 0.474 127 Q N 2.487 122.249 119.800 -0.063 0.000 2.286 127 Q HA 0.223 4.563 4.340 0.000 0.000 0.290 127 Q C 0.820 176.742 176.000 -0.131 0.000 1.049 127 Q CA 1.111 56.863 55.803 -0.085 0.000 0.923 127 Q CB 0.588 29.309 28.738 -0.029 0.000 1.183 127 Q HN 0.781 nan 8.270 nan 0.000 0.383 128 G N 2.179 110.841 108.800 -0.229 0.000 2.176 128 G HA2 -0.197 3.763 3.960 0.000 0.000 0.232 128 G HA3 -0.197 3.763 3.960 0.000 0.000 0.232 128 G C -0.386 174.288 174.900 -0.377 0.000 0.986 128 G CA -0.088 44.900 45.100 -0.186 0.000 0.643 128 G HN 0.701 nan 8.290 nan 0.000 0.522 129 V N 3.420 123.025 119.914 -0.515 0.000 2.383 129 V HA 0.594 4.714 4.120 0.000 0.000 0.275 129 V C 0.099 175.895 176.094 -0.496 0.000 1.036 129 V CA -0.576 61.450 62.300 -0.457 0.000 0.889 129 V CB 1.154 32.737 31.823 -0.400 0.000 0.985 129 V HN 0.357 nan 8.190 nan 0.000 0.459 130 H N 4.859 123.909 119.070 -0.034 0.000 2.717 130 H HA 0.600 5.156 4.556 0.000 0.000 0.366 130 H C -0.745 174.622 175.328 0.065 0.000 1.132 130 H CA -0.593 55.472 56.048 0.029 0.000 1.180 130 H CB 2.425 32.216 29.762 0.049 0.000 1.678 130 H HN 0.425 nan 8.280 nan 0.000 0.537 131 L N 2.089 123.432 121.223 0.200 0.000 2.334 131 L HA 0.360 4.700 4.340 0.000 0.000 0.270 131 L C -0.569 176.385 176.870 0.140 0.000 1.018 131 L CA -1.075 53.858 54.840 0.156 0.000 0.811 131 L CB 1.459 43.591 42.059 0.121 0.000 1.271 131 L HN 0.194 nan 8.230 nan 0.000 0.443 132 L N 2.099 123.388 121.223 0.110 0.000 2.372 132 L HA 0.415 4.755 4.340 0.000 0.000 0.273 132 L C -0.186 176.730 176.870 0.077 0.000 0.989 132 L CA 0.220 55.109 54.840 0.080 0.000 0.841 132 L CB 1.102 43.195 42.059 0.057 0.000 1.225 132 L HN 0.608 nan 8.230 nan 0.000 0.414 133 K N 1.565 122.014 120.400 0.082 0.000 2.937 133 K HA 0.301 4.621 4.320 0.000 0.000 0.194 133 K C 0.224 176.913 176.600 0.148 0.000 1.589 133 K CA 1.082 57.429 56.287 0.100 0.000 1.303 133 K CB 0.421 32.977 32.500 0.093 0.000 1.864 133 K HN 0.627 nan 8.250 nan 0.000 0.608 134 T N -1.885 112.736 114.554 0.111 0.000 2.938 134 T HA 0.427 4.777 4.350 0.000 0.000 0.285 134 T C 1.469 176.159 174.700 -0.017 0.000 1.028 134 T CA -0.648 61.499 62.100 0.079 0.000 1.005 134 T CB 0.920 69.790 68.868 0.005 0.000 1.157 134 T HN 0.006 nan 8.240 nan 0.000 0.550 135 I N 1.092 121.542 120.570 -0.200 0.000 2.179 135 I HA -0.007 4.163 4.170 0.000 0.000 0.242 135 I C -0.764 175.299 176.117 -0.091 0.000 1.088 135 I CA 0.819 62.022 61.300 -0.162 0.000 1.357 135 I CB -0.919 36.915 38.000 -0.276 0.000 1.051 135 I HN 0.538 nan 8.210 nan 0.000 0.409 136 P HA -0.164 nan 4.420 nan 0.000 0.216 136 P C 0.950 178.245 177.300 -0.009 0.000 1.150 136 P CA 1.437 64.513 63.100 -0.040 0.000 0.843 136 P CB -0.061 31.618 31.700 -0.034 0.000 0.787 137 D N -0.635 119.767 120.400 0.003 0.000 2.104 137 D HA -0.149 4.491 4.640 0.000 0.000 0.194 137 D C 2.013 178.310 176.300 -0.005 0.000 0.994 137 D CA 1.744 55.763 54.000 0.033 0.000 0.830 137 D CB -0.814 40.016 40.800 0.051 0.000 0.959 137 D HN 0.072 nan 8.370 nan 0.000 0.452 138 A N 1.101 123.907 122.820 -0.023 0.000 1.930 138 A HA -0.152 4.168 4.320 0.000 0.000 0.217 138 A C 2.011 179.558 177.584 -0.062 0.000 1.175 138 A CA 1.148 53.155 52.037 -0.050 0.000 0.627 138 A CB -0.230 18.748 19.000 -0.036 0.000 0.815 138 A HN 0.051 nan 8.150 nan 0.000 0.443 139 E N 0.118 120.294 120.200 -0.041 0.000 2.106 139 E HA -0.148 4.202 4.350 0.000 0.000 0.192 139 E C 2.136 178.718 176.600 -0.031 0.000 0.984 139 E CA 0.812 57.193 56.400 -0.031 0.000 0.806 139 E CB -0.353 29.335 29.700 -0.019 0.000 0.750 139 E HN 0.585 nan 8.360 nan 0.000 0.458 140 R N 0.298 120.785 120.500 -0.022 0.000 2.120 140 R HA -0.015 4.325 4.340 0.000 0.000 0.234 140 R C 2.514 178.716 176.300 -0.164 0.000 1.123 140 R CA 0.771 56.878 56.100 0.011 0.000 0.975 140 R CB -0.247 30.132 30.300 0.131 0.000 0.866 140 R HN 0.195 nan 8.270 nan 0.000 0.446 141 I N 0.719 121.077 120.570 -0.353 0.000 2.252 141 I HA -0.280 3.890 4.170 0.000 0.000 0.245 141 I C 2.144 178.159 176.117 -0.170 0.000 1.102 141 I CA 1.227 62.236 61.300 -0.485 0.000 1.385 141 I CB -0.204 37.611 38.000 -0.308 0.000 1.064 141 I HN 0.136 nan 8.210 nan 0.000 0.414 142 L N 0.380 121.546 121.223 -0.096 0.000 2.131 142 L HA -0.210 4.130 4.340 0.000 0.000 0.210 142 L C 2.512 179.374 176.870 -0.013 0.000 1.092 142 L CA 1.185 56.003 54.840 -0.037 0.000 0.759 142 L CB -0.427 41.614 42.059 -0.031 0.000 0.903 142 L HN 0.135 nan 8.230 nan 0.000 0.435 143 K N -0.354 120.039 120.400 -0.011 0.000 2.057 143 K HA -0.120 4.200 4.320 0.000 0.000 0.206 143 K C 2.037 178.660 176.600 0.038 0.000 1.050 143 K CA 1.629 57.928 56.287 0.019 0.000 0.935 143 K CB -0.223 32.298 32.500 0.034 0.000 0.715 143 K HN 0.151 nan 8.250 nan 0.000 0.439 144 T N 1.051 115.636 114.554 0.051 0.000 2.746 144 T HA -0.100 4.250 4.350 0.000 0.000 0.267 144 T C 1.658 176.392 174.700 0.057 0.000 1.039 144 T CA 1.332 63.485 62.100 0.088 0.000 1.142 144 T CB -0.179 68.804 68.868 0.192 0.000 0.866 144 T HN 0.103 nan 8.240 nan 0.000 0.444 145 L N 0.488 121.739 121.223 0.046 0.000 2.141 145 L HA -0.045 4.295 4.340 0.000 0.000 0.209 145 L C 2.731 179.623 176.870 0.037 0.000 1.094 145 L CA 1.105 55.976 54.840 0.052 0.000 0.763 145 L CB -0.375 41.724 42.059 0.066 0.000 0.908 145 L HN 0.208 nan 8.230 nan 0.000 0.437 146 E N 0.086 120.304 120.200 0.029 0.000 2.046 146 E HA -0.165 4.185 4.350 0.000 0.000 0.190 146 E C 2.137 178.751 176.600 0.024 0.000 0.982 146 E CA 1.919 58.332 56.400 0.023 0.000 0.800 146 E CB 0.014 29.725 29.700 0.018 0.000 0.756 146 E HN 0.459 nan 8.360 nan 0.000 0.449 147 T N -2.403 112.167 114.554 0.027 0.000 2.976 147 T HA 0.107 4.457 4.350 0.000 0.000 0.257 147 T C 1.009 175.723 174.700 0.024 0.000 1.051 147 T CA 0.185 62.300 62.100 0.025 0.000 1.141 147 T CB -0.318 68.567 68.868 0.028 0.000 0.881 147 T HN -0.017 nan 8.240 nan 0.000 0.461 148 N N 0.668 119.385 118.700 0.028 0.000 2.463 148 N HA 0.318 5.058 4.740 0.000 0.000 0.270 148 N C -0.699 174.822 175.510 0.019 0.000 1.205 148 N CA -0.667 52.396 53.050 0.023 0.000 0.974 148 N CB 0.934 39.437 38.487 0.027 0.000 1.197 148 N HN 0.125 nan 8.380 nan 0.000 0.504 149 K N 2.057 122.465 120.400 0.013 0.000 2.206 149 K HA 0.228 4.548 4.320 0.000 0.000 0.268 149 K C -1.360 175.244 176.600 0.006 0.000 1.111 149 K CA -0.406 55.887 56.287 0.011 0.000 0.955 149 K CB 0.205 32.710 32.500 0.008 0.000 1.406 149 K HN 0.239 nan 8.250 nan 0.000 0.427 150 V N 4.537 124.457 119.914 0.009 0.000 2.385 150 V HA 0.123 4.244 4.120 0.000 0.000 0.269 150 V C 0.582 176.672 176.094 -0.006 0.000 1.043 150 V CA -0.067 62.231 62.300 -0.005 0.000 0.906 150 V CB 1.200 33.022 31.823 -0.001 0.000 0.995 150 V HN 0.846 nan 8.190 nan 0.000 0.467 151 E N 1.750 121.939 120.200 -0.018 0.000 2.357 151 E HA 0.144 4.494 4.350 0.000 0.000 0.202 151 E C -0.229 176.353 176.600 -0.029 0.000 0.855 151 E CA -0.046 56.346 56.400 -0.013 0.000 1.048 151 E CB 0.644 30.339 29.700 -0.007 0.000 1.037 151 E HN 0.662 nan 8.360 nan 0.000 0.499 152 D N 1.448 121.822 120.400 -0.044 0.000 2.256 152 D HA 0.277 4.917 4.640 0.000 0.000 0.240 152 D C -0.865 175.367 176.300 -0.114 0.000 1.062 152 D CA -0.108 53.858 54.000 -0.058 0.000 0.832 152 D CB 2.681 43.463 40.800 -0.030 0.000 1.135 152 D HN -0.150 nan 8.370 nan 0.000 0.484 153 V N 2.171 121.987 119.914 -0.162 0.000 2.540 153 V HA 0.383 4.504 4.120 0.000 0.000 0.302 153 V C 0.169 176.144 176.094 -0.199 0.000 1.035 153 V CA -0.492 61.632 62.300 -0.294 0.000 0.873 153 V CB 2.157 33.609 31.823 -0.618 0.000 0.992 153 V HN 0.487 nan 8.190 nan 0.000 0.428 154 T N 6.000 120.451 114.554 -0.173 0.000 2.792 154 T HA 0.654 5.004 4.350 0.000 0.000 0.280 154 T C -0.390 174.279 174.700 -0.053 0.000 0.990 154 T CA -0.154 61.896 62.100 -0.082 0.000 0.960 154 T CB 1.015 69.866 68.868 -0.029 0.000 0.939 154 T HN 0.390 nan 8.240 nan 0.000 0.439 155 I N 4.279 124.854 120.570 0.008 0.000 2.339 155 I HA 0.383 4.553 4.170 0.000 0.000 0.290 155 I C -0.441 175.730 176.117 0.089 0.000 0.994 155 I CA -1.003 60.340 61.300 0.072 0.000 1.191 155 I CB 1.295 39.366 38.000 0.119 0.000 1.343 155 I HN 0.366 nan 8.210 nan 0.000 0.458 156 I N 5.408 126.055 120.570 0.127 0.000 2.304 156 I HA 0.541 4.711 4.170 0.000 0.000 0.291 156 I C 0.644 176.860 176.117 0.165 0.000 1.018 156 I CA -0.412 60.979 61.300 0.152 0.000 1.260 156 I CB 0.201 38.334 38.000 0.223 0.000 1.390 156 I HN 0.811 nan 8.210 nan 0.000 0.475 157 G N 4.038 112.917 108.800 0.130 0.000 3.355 157 G HA2 0.056 4.016 3.960 0.000 0.000 0.686 157 G HA3 0.056 4.016 3.960 0.000 0.000 0.686 157 G C 0.058 175.008 174.900 0.084 0.000 1.097 157 G CA -0.522 44.645 45.100 0.112 0.000 0.881 157 G HN 1.077 nan 8.290 nan 0.000 0.550 158 G N 0.866 109.702 108.800 0.059 0.000 4.125 158 G HA2 0.683 4.643 3.960 0.000 0.000 0.301 158 G HA3 0.683 4.643 3.960 0.000 0.000 0.301 158 G C 0.843 175.757 174.900 0.025 0.000 1.273 158 G CA 0.863 45.985 45.100 0.036 0.000 1.095 158 G HN 1.269 nan 8.290 nan 0.000 0.582 159 G N -0.138 108.685 108.800 0.039 0.000 2.773 159 G HA2 0.498 4.458 3.960 0.000 0.000 0.186 159 G HA3 0.498 4.458 3.960 0.000 0.000 0.186 159 G C 1.430 176.351 174.900 0.034 0.000 1.411 159 G CA 0.430 45.555 45.100 0.042 0.000 1.054 159 G HN 0.360 nan 8.290 nan 0.000 0.579 160 A N -0.610 122.236 122.820 0.043 0.000 1.865 160 A HA -0.029 4.291 4.320 0.000 0.000 0.217 160 A C 2.404 180.011 177.584 0.037 0.000 1.191 160 A CA 1.770 53.833 52.037 0.043 0.000 0.623 160 A CB -0.649 18.377 19.000 0.042 0.000 0.826 160 A HN 0.472 nan 8.150 nan 0.000 0.444 161 I N -0.499 120.096 120.570 0.041 0.000 2.202 161 I HA -0.154 4.016 4.170 0.000 0.000 0.242 161 I C 2.766 178.915 176.117 0.055 0.000 1.091 161 I CA 0.985 62.308 61.300 0.038 0.000 1.368 161 I CB -0.846 37.184 38.000 0.050 0.000 1.058 161 I HN 0.406 nan 8.210 nan 0.000 0.410 162 G N 1.507 110.349 108.800 0.071 0.000 2.513 162 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 162 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 162 G C 1.567 176.522 174.900 0.092 0.000 1.160 162 G CA 0.736 45.891 45.100 0.091 0.000 0.767 162 G HN 0.135 nan 8.290 nan 0.000 0.571 163 L N 0.718 121.963 121.223 0.036 0.000 2.017 163 L HA -0.008 4.332 4.340 0.000 0.000 0.208 163 L C 2.793 179.791 176.870 0.214 0.000 1.073 163 L CA 1.680 56.528 54.840 0.014 0.000 0.745 163 L CB -1.151 40.798 42.059 -0.183 0.000 0.894 163 L HN 0.373 nan 8.230 nan 0.000 0.432 164 E N -1.542 118.723 120.200 0.108 0.000 2.106 164 E HA -0.199 4.151 4.350 0.000 0.000 0.192 164 E C 2.115 178.690 176.600 -0.041 0.000 0.984 164 E CA 0.887 57.312 56.400 0.041 0.000 0.806 164 E CB -0.045 29.622 29.700 -0.055 0.000 0.750 164 E HN 0.313 nan 8.360 nan 0.000 0.458 165 M N -0.016 119.572 119.600 -0.021 0.000 2.319 165 M HA 0.005 4.485 4.480 0.000 0.000 0.265 165 M C 2.307 178.657 176.300 0.083 0.000 1.068 165 M CA 0.689 55.943 55.300 -0.076 0.000 1.118 165 M CB -0.807 31.800 32.600 0.012 0.000 1.395 165 M HN 0.062 nan 8.290 nan 0.000 0.435 166 A N 0.182 123.123 122.820 0.201 0.000 1.933 166 A HA -0.215 4.106 4.320 0.000 0.000 0.218 166 A C 2.164 179.834 177.584 0.143 0.000 1.175 166 A CA 2.042 54.233 52.037 0.256 0.000 0.628 166 A CB -0.701 18.500 19.000 0.335 0.000 0.814 166 A HN 0.589 nan 8.150 nan 0.000 0.444 167 E N -0.803 119.436 120.200 0.065 0.000 2.028 167 E HA -0.157 4.193 4.350 0.000 0.000 0.191 167 E C 1.999 178.553 176.600 -0.077 0.000 0.988 167 E CA 1.639 57.995 56.400 -0.074 0.000 0.799 167 E CB -0.268 29.384 29.700 -0.080 0.000 0.755 167 E HN 0.490 nan 8.360 nan 0.000 0.447 168 T N 0.391 114.857 114.554 -0.147 0.000 2.665 168 T HA -0.186 4.164 4.350 0.000 0.000 0.268 168 T C 1.386 175.955 174.700 -0.219 0.000 1.035 168 T CA 1.712 63.656 62.100 -0.260 0.000 1.151 168 T CB -0.389 68.191 68.868 -0.480 0.000 0.862 168 T HN 0.177 nan 8.240 nan 0.000 0.438 169 F N 0.528 120.467 119.950 -0.018 0.000 2.259 169 F HA 0.041 4.569 4.527 0.000 0.000 0.298 169 F C 2.410 178.208 175.800 -0.003 0.000 1.088 169 F CA -0.056 57.939 58.000 -0.008 0.000 1.358 169 F CB -0.952 38.049 39.000 0.002 0.000 1.040 169 F HN -0.028 nan 8.300 nan 0.000 0.505 170 V N -0.052 119.955 119.914 0.154 0.000 2.295 170 V HA -0.266 3.854 4.120 0.000 0.000 0.246 170 V C 2.139 178.266 176.094 0.056 0.000 1.049 170 V CA 1.922 64.273 62.300 0.085 0.000 1.024 170 V CB -0.560 31.276 31.823 0.022 0.000 0.648 170 V HN 0.297 nan 8.190 nan 0.000 0.447 171 E N -0.113 120.098 120.200 0.019 0.000 2.204 171 E HA -0.159 4.191 4.350 0.000 0.000 0.195 171 E C 1.951 178.568 176.600 0.029 0.000 0.990 171 E CA 0.945 57.352 56.400 0.012 0.000 0.821 171 E CB -0.140 29.554 29.700 -0.011 0.000 0.750 171 E HN 0.520 nan 8.360 nan 0.000 0.477 172 L N -0.428 120.823 121.223 0.047 0.000 2.599 172 L HA 0.092 4.432 4.340 0.000 0.000 0.230 172 L C 1.292 178.208 176.870 0.076 0.000 1.141 172 L CA 0.354 55.233 54.840 0.065 0.000 0.877 172 L CB -0.023 42.096 42.059 0.101 0.000 1.009 172 L HN 0.269 nan 8.230 nan 0.000 0.447 173 G N -0.255 108.590 108.800 0.074 0.000 2.136 173 G HA2 -0.219 3.741 3.960 0.000 0.000 0.242 173 G HA3 -0.219 3.741 3.960 0.000 0.000 0.242 173 G C 0.181 175.120 174.900 0.064 0.000 0.989 173 G CA -0.173 44.965 45.100 0.063 0.000 0.682 173 G HN 0.171 nan 8.290 nan 0.000 0.522 174 K N -0.201 120.251 120.400 0.088 0.000 2.098 174 K HA 0.523 4.843 4.320 0.000 0.000 0.257 174 K C 0.303 176.932 176.600 0.049 0.000 0.999 174 K CA -1.001 55.323 56.287 0.061 0.000 0.924 174 K CB 1.090 33.627 32.500 0.063 0.000 1.028 174 K HN 0.161 nan 8.250 nan 0.000 0.466 175 K N 1.244 121.654 120.400 0.017 0.000 2.316 175 K HA 0.176 4.496 4.320 0.000 0.000 0.289 175 K C -1.042 175.555 176.600 -0.004 0.000 1.070 175 K CA -0.245 56.050 56.287 0.013 0.000 0.928 175 K CB 0.247 32.747 32.500 -0.001 0.000 1.039 175 K HN 0.286 nan 8.250 nan 0.000 0.480 176 V N 5.526 125.454 119.914 0.024 0.000 2.459 176 V HA 0.507 4.627 4.120 0.000 0.000 0.295 176 V C -0.086 176.016 176.094 0.012 0.000 1.029 176 V CA -0.863 61.448 62.300 0.018 0.000 0.874 176 V CB 1.440 33.314 31.823 0.085 0.000 0.985 176 V HN 0.731 nan 8.190 nan 0.000 0.438 177 R N 4.640 125.129 120.500 -0.018 0.000 2.599 177 R HA 0.743 5.083 4.340 0.000 0.000 0.295 177 R C -1.180 175.118 176.300 -0.003 0.000 0.963 177 R CA -0.656 55.422 56.100 -0.036 0.000 0.883 177 R CB 1.542 31.782 30.300 -0.100 0.000 1.171 177 R HN 0.735 nan 8.270 nan 0.000 0.450 178 M N 5.661 125.271 119.600 0.016 0.000 2.311 178 M HA 0.441 4.921 4.480 0.000 0.000 0.325 178 M C -0.809 175.505 176.300 0.024 0.000 1.061 178 M CA -0.630 54.696 55.300 0.043 0.000 0.957 178 M CB 2.136 34.783 32.600 0.079 0.000 1.646 178 M HN 0.423 nan 8.290 nan 0.000 0.434 179 I N 2.110 122.700 120.570 0.034 0.000 2.389 179 I HA 0.426 4.596 4.170 0.000 0.000 0.288 179 I C -0.557 175.593 176.117 0.054 0.000 0.999 179 I CA -0.587 60.732 61.300 0.032 0.000 1.129 179 I CB 1.804 39.819 38.000 0.026 0.000 1.288 179 I HN 0.573 nan 8.210 nan 0.000 0.444 180 E N 5.295 125.523 120.200 0.047 0.000 2.248 180 E HA 0.372 4.722 4.350 0.000 0.000 0.267 180 E C 0.343 176.965 176.600 0.036 0.000 0.877 180 E CA -0.817 55.610 56.400 0.045 0.000 0.759 180 E CB 1.417 31.136 29.700 0.033 0.000 1.182 180 E HN 0.569 nan 8.360 nan 0.000 0.418 181 R N 2.853 123.377 120.500 0.041 0.000 2.275 181 R HA 0.239 4.579 4.340 0.000 0.000 0.199 181 R C 0.081 176.382 176.300 0.002 0.000 0.989 181 R CA 0.031 56.152 56.100 0.034 0.000 1.016 181 R CB -0.028 30.306 30.300 0.057 0.000 0.918 181 R HN 0.241 nan 8.270 nan 0.000 0.473 182 N N 1.085 119.770 118.700 -0.025 0.000 2.448 182 N HA 0.020 4.760 4.740 0.000 0.000 0.274 182 N C -0.145 175.312 175.510 -0.088 0.000 1.239 182 N CA -0.388 52.616 53.050 -0.077 0.000 0.982 182 N CB 0.715 39.120 38.487 -0.137 0.000 1.199 182 N HN -0.045 nan 8.380 nan 0.000 0.576 183 D N -0.868 119.450 120.400 -0.136 0.000 2.178 183 D HA -0.054 4.586 4.640 0.000 0.000 0.202 183 D C 0.162 176.451 176.300 -0.018 0.000 0.974 183 D CA 1.572 55.529 54.000 -0.073 0.000 0.841 183 D CB 0.082 40.863 40.800 -0.032 0.000 0.953 183 D HN 0.523 nan 8.370 nan 0.000 0.478 184 H N -2.127 116.934 119.070 -0.015 0.000 3.037 184 H HA 0.326 4.882 4.556 0.000 0.000 0.355 184 H C -0.220 175.115 175.328 0.012 0.000 1.263 184 H CA -1.068 54.972 56.048 -0.014 0.000 1.129 184 H CB 0.659 30.401 29.762 -0.033 0.000 1.861 184 H HN -0.073 nan 8.280 nan 0.000 0.546 185 I N -1.371 119.315 120.570 0.193 0.000 2.823 185 I HA 0.502 4.672 4.170 0.000 0.000 0.290 185 I C 1.034 177.273 176.117 0.203 0.000 1.091 185 I CA 0.289 61.661 61.300 0.120 0.000 1.365 185 I CB 0.716 38.744 38.000 0.046 0.000 1.427 185 I HN 0.964 nan 8.210 nan 0.000 0.583 186 G N 3.078 111.951 108.800 0.121 0.000 2.353 186 G HA2 -0.252 3.708 3.960 0.000 0.000 0.294 186 G HA3 -0.252 3.708 3.960 0.000 0.000 0.294 186 G C 0.550 175.675 174.900 0.375 0.000 1.077 186 G CA 0.404 45.636 45.100 0.220 0.000 1.098 186 G HN 1.165 nan 8.290 nan 0.000 0.511 187 T N -1.072 113.600 114.554 0.197 0.000 2.803 187 T HA -0.185 4.165 4.350 0.000 0.000 0.269 187 T C 2.625 177.402 174.700 0.129 0.000 1.052 187 T CA 1.741 63.893 62.100 0.086 0.000 1.136 187 T CB -0.364 68.483 68.868 -0.036 0.000 0.864 187 T HN 1.276 nan 8.240 nan 0.000 0.467 188 I N -2.323 118.294 120.570 0.078 0.000 2.567 188 I HA 0.077 4.247 4.170 0.000 0.000 0.257 188 I C 0.557 176.575 176.117 -0.164 0.000 1.184 188 I CA 0.340 61.592 61.300 -0.080 0.000 1.451 188 I CB -0.887 36.992 38.000 -0.202 0.000 1.089 188 I HN 0.066 nan 8.210 nan 0.000 0.441 189 Y N 2.684 123.040 120.300 0.093 0.000 2.304 189 Y HA 0.221 4.771 4.550 0.000 0.000 0.327 189 Y C 0.703 176.644 175.900 0.067 0.000 1.209 189 Y CA -0.646 57.491 58.100 0.062 0.000 1.299 189 Y CB 0.200 38.679 38.460 0.031 0.000 1.249 189 Y HN 0.022 nan 8.280 nan 0.000 0.519 190 D N 0.946 121.436 120.400 0.150 0.000 2.382 190 D HA 0.018 4.658 4.640 0.000 0.000 0.240 190 D C 1.280 177.569 176.300 -0.018 0.000 1.146 190 D CA 0.610 54.656 54.000 0.077 0.000 0.897 190 D CB 1.063 41.896 40.800 0.056 0.000 1.197 190 D HN 0.867 nan 8.370 nan 0.000 0.432 191 G N 1.670 110.448 108.800 -0.037 0.000 2.556 191 G HA2 -0.344 3.616 3.960 0.000 0.000 0.220 191 G HA3 -0.344 3.616 3.960 0.000 0.000 0.220 191 G C 1.076 175.843 174.900 -0.221 0.000 1.156 191 G CA 1.522 46.517 45.100 -0.175 0.000 0.766 191 G HN 0.626 nan 8.290 nan 0.000 0.583 192 D N 0.277 120.603 120.400 -0.123 0.000 2.144 192 D HA -0.111 4.529 4.640 0.000 0.000 0.199 192 D C 2.265 178.442 176.300 -0.206 0.000 0.984 192 D CA 0.974 54.884 54.000 -0.150 0.000 0.834 192 D CB -0.528 40.233 40.800 -0.064 0.000 0.955 192 D HN 0.275 nan 8.370 nan 0.000 0.465 193 M N 0.566 120.129 119.600 -0.061 0.000 2.288 193 M HA 0.197 4.677 4.480 0.000 0.000 0.266 193 M C 2.313 178.567 176.300 -0.077 0.000 1.072 193 M CA 0.937 56.270 55.300 0.055 0.000 1.132 193 M CB -1.007 31.728 32.600 0.224 0.000 1.386 193 M HN 0.210 nan 8.290 nan 0.000 0.432 194 A N 0.276 122.979 122.820 -0.195 0.000 2.067 194 A HA -0.134 4.186 4.320 0.000 0.000 0.219 194 A C 2.021 179.473 177.584 -0.219 0.000 1.158 194 A CA 1.241 53.117 52.037 -0.269 0.000 0.661 194 A CB -0.624 17.983 19.000 -0.655 0.000 0.801 194 A HN 0.559 nan 8.150 nan 0.000 0.452 195 E N -1.097 118.919 120.200 -0.307 0.000 2.153 195 E HA -0.219 4.131 4.350 0.000 0.000 0.194 195 E C 1.509 177.998 176.600 -0.184 0.000 0.988 195 E CA 1.524 57.762 56.400 -0.271 0.000 0.811 195 E CB -0.344 29.100 29.700 -0.427 0.000 0.746 195 E HN 0.891 nan 8.360 nan 0.000 0.466 196 Y N 0.421 120.668 120.300 -0.089 0.000 2.293 196 Y HA -0.133 4.417 4.550 0.000 0.000 0.291 196 Y C 2.164 178.064 175.900 -0.000 0.000 1.137 196 Y CA 0.394 58.442 58.100 -0.088 0.000 1.202 196 Y CB -0.102 38.258 38.460 -0.166 0.000 0.990 196 Y HN 0.019 nan 8.280 nan 0.000 0.537 197 I N -1.171 119.466 120.570 0.112 0.000 2.202 197 I HA -0.325 3.845 4.170 0.000 0.000 0.242 197 I C 2.317 178.551 176.117 0.196 0.000 1.091 197 I CA 1.541 62.901 61.300 0.099 0.000 1.368 197 I CB -0.615 37.317 38.000 -0.113 0.000 1.058 197 I HN 0.202 nan 8.210 nan 0.000 0.410 198 Y N 2.309 122.626 120.300 0.029 0.000 2.128 198 Y HA -0.301 4.249 4.550 -0.000 0.000 0.284 198 Y C 2.486 178.432 175.900 0.077 0.000 1.154 198 Y CA 1.733 59.862 58.100 0.048 0.000 1.149 198 Y CB -0.268 38.188 38.460 -0.007 0.000 0.976 198 Y HN -0.032 nan 8.280 nan 0.000 0.505 199 K N -0.260 120.150 120.400 0.016 0.000 2.032 199 K HA -0.251 4.069 4.320 0.000 0.000 0.209 199 K C 2.091 178.665 176.600 -0.044 0.000 1.048 199 K CA 1.751 57.998 56.287 -0.067 0.000 0.927 199 K CB -0.233 32.304 32.500 0.062 0.000 0.712 199 K HN 0.268 nan 8.250 nan 0.000 0.441 200 E N 0.891 121.144 120.200 0.089 0.000 2.077 200 E HA -0.146 4.204 4.350 0.000 0.000 0.193 200 E C 1.709 178.376 176.600 0.112 0.000 0.989 200 E CA 1.498 57.974 56.400 0.127 0.000 0.800 200 E CB -0.130 29.687 29.700 0.195 0.000 0.746 200 E HN 0.296 nan 8.360 nan 0.000 0.452 201 A N 0.355 123.279 122.820 0.173 0.000 1.898 201 A HA -0.177 4.143 4.320 0.000 0.000 0.216 201 A C 2.112 179.674 177.584 -0.036 0.000 1.181 201 A CA 1.852 53.975 52.037 0.144 0.000 0.620 201 A CB -0.877 18.307 19.000 0.308 0.000 0.819 201 A HN 0.401 nan 8.150 nan 0.000 0.442 202 D N -0.675 119.600 120.400 -0.208 0.000 2.117 202 D HA -0.162 4.478 4.640 0.000 0.000 0.197 202 D C 1.949 178.081 176.300 -0.279 0.000 0.987 202 D CA 1.500 55.328 54.000 -0.286 0.000 0.829 202 D CB -0.102 40.399 40.800 -0.498 0.000 0.961 202 D HN 0.422 nan 8.370 nan 0.000 0.460 203 K N -0.773 119.472 120.400 -0.258 0.000 2.103 203 K HA -0.157 4.164 4.320 0.000 0.000 0.207 203 K C 1.145 177.348 176.600 -0.661 0.000 1.048 203 K CA 1.104 57.165 56.287 -0.377 0.000 0.930 203 K CB -0.038 32.303 32.500 -0.265 0.000 0.716 203 K HN 0.448 nan 8.250 nan 0.000 0.444 204 H N -1.052 117.784 119.070 -0.391 0.000 2.517 204 H HA 0.059 4.615 4.556 0.000 0.000 0.282 204 H C -0.456 174.733 175.328 -0.233 0.000 1.023 204 H CA 0.150 56.002 56.048 -0.327 0.000 1.169 204 H CB 0.335 29.973 29.762 -0.205 0.000 1.454 204 H HN 0.318 nan 8.280 nan 0.000 0.556 205 H N -0.945 118.133 119.070 0.013 0.000 2.839 205 H HA -0.135 4.421 4.556 0.000 0.000 0.298 205 H C 0.144 175.482 175.328 0.016 0.000 1.224 205 H CA 0.503 56.550 56.048 -0.002 0.000 1.144 205 H CB -2.425 27.333 29.762 -0.007 0.000 1.372 205 H HN 0.392 nan 8.280 nan 0.000 0.408 206 I N 1.463 122.082 120.570 0.081 0.000 2.352 206 I HA 0.050 4.220 4.170 0.000 0.000 0.290 206 I C 1.165 177.314 176.117 0.053 0.000 1.036 206 I CA 0.224 61.573 61.300 0.081 0.000 1.336 206 I CB 1.084 39.152 38.000 0.114 0.000 1.407 206 I HN 0.148 nan 8.210 nan 0.000 0.497 207 E N 7.404 127.627 120.200 0.039 0.000 2.257 207 E HA 0.295 4.645 4.350 0.000 0.000 0.278 207 E C -0.881 175.734 176.600 0.025 0.000 1.049 207 E CA -0.405 56.003 56.400 0.014 0.000 0.876 207 E CB 0.703 30.382 29.700 -0.035 0.000 1.035 207 E HN 0.473 nan 8.360 nan 0.000 0.419 208 I N 6.350 126.960 120.570 0.067 0.000 2.339 208 I HA 0.219 4.389 4.170 0.000 0.000 0.290 208 I C -0.437 175.721 176.117 0.070 0.000 0.994 208 I CA -0.586 60.774 61.300 0.100 0.000 1.191 208 I CB 0.934 39.058 38.000 0.208 0.000 1.343 208 I HN 0.380 nan 8.210 nan 0.000 0.458 209 L N 5.966 127.203 121.223 0.023 0.000 2.305 209 L HA 0.536 4.876 4.340 0.000 0.000 0.284 209 L C 0.014 176.902 176.870 0.029 0.000 1.013 209 L CA -0.275 54.569 54.840 0.008 0.000 0.819 209 L CB 1.760 43.790 42.059 -0.049 0.000 1.227 209 L HN 0.508 nan 8.230 nan 0.000 0.417 210 T N 1.226 115.799 114.554 0.031 0.000 2.932 210 T HA 0.312 4.662 4.350 0.000 0.000 0.289 210 T C 0.267 174.977 174.700 0.016 0.000 1.039 210 T CA -0.363 61.751 62.100 0.022 0.000 1.024 210 T CB 0.791 69.669 68.868 0.015 0.000 1.090 210 T HN 0.794 nan 8.240 nan 0.000 0.496 211 N N 1.364 120.069 118.700 0.009 0.000 2.716 211 N HA -0.185 4.555 4.740 0.000 0.000 0.250 211 N C -0.619 174.904 175.510 0.022 0.000 1.033 211 N CA 0.786 53.842 53.050 0.010 0.000 0.727 211 N CB -0.676 37.813 38.487 0.004 0.000 0.950 211 N HN 0.640 nan 8.380 nan 0.000 0.541 212 E N 0.407 120.626 120.200 0.031 0.000 2.210 212 E HA 0.329 4.679 4.350 0.000 0.000 0.266 212 E C -1.230 175.393 176.600 0.038 0.000 0.883 212 E CA -0.810 55.614 56.400 0.041 0.000 0.761 212 E CB 0.837 30.572 29.700 0.058 0.000 1.156 212 E HN 0.159 nan 8.360 nan 0.000 0.412 213 N N 3.331 122.048 118.700 0.028 0.000 2.446 213 N HA 0.191 4.931 4.740 0.000 0.000 0.265 213 N C -0.799 174.684 175.510 -0.046 0.000 0.975 213 N CA -0.401 52.666 53.050 0.027 0.000 0.928 213 N CB 1.954 40.470 38.487 0.049 0.000 1.160 213 N HN 0.219 nan 8.380 nan 0.000 0.495 214 V N 2.861 122.690 119.914 -0.142 0.000 2.617 214 V HA -0.061 4.059 4.120 0.000 0.000 0.304 214 V C 1.542 177.323 176.094 -0.521 0.000 1.040 214 V CA 0.827 62.835 62.300 -0.487 0.000 1.149 214 V CB 1.019 32.217 31.823 -1.041 0.000 0.914 214 V HN 0.699 nan 8.190 nan 0.000 0.487 215 K N 2.627 122.728 120.400 -0.499 0.000 2.286 215 K HA 0.586 4.906 4.320 0.000 0.000 0.203 215 K C 0.346 176.728 176.600 -0.363 0.000 1.078 215 K CA 0.830 56.949 56.287 -0.280 0.000 0.957 215 K CB 0.772 33.171 32.500 -0.168 0.000 1.018 215 K HN 0.855 nan 8.250 nan 0.000 0.484 216 A N -0.195 122.312 122.820 -0.522 0.000 2.586 216 A HA 0.590 4.910 4.320 0.000 0.000 0.290 216 A C -1.850 175.420 177.584 -0.523 0.000 1.086 216 A CA -0.746 51.019 52.037 -0.454 0.000 0.665 216 A CB 0.606 19.506 19.000 -0.167 0.000 1.279 216 A HN 0.033 nan 8.150 nan 0.000 0.423 217 F N 1.392 121.304 119.950 -0.063 0.000 2.426 217 F HA 0.538 5.065 4.527 -0.000 0.000 0.348 217 F C 0.546 176.328 175.800 -0.030 0.000 1.124 217 F CA -0.809 57.159 58.000 -0.054 0.000 1.008 217 F CB 1.840 40.828 39.000 -0.020 0.000 1.139 217 F HN 0.292 nan 8.300 nan 0.000 0.452 218 K N 1.975 122.463 120.400 0.146 0.000 2.123 218 K HA 0.879 5.199 4.320 0.000 0.000 0.259 218 K C 0.206 176.841 176.600 0.060 0.000 0.960 218 K CA -0.589 55.740 56.287 0.070 0.000 0.872 218 K CB 1.978 34.493 32.500 0.024 0.000 1.079 218 K HN 0.883 nan 8.250 nan 0.000 0.440 219 G N 0.862 109.687 108.800 0.041 0.000 2.320 219 G HA2 -0.048 3.912 3.960 0.000 0.000 0.297 219 G HA3 -0.048 3.912 3.960 0.000 0.000 0.297 219 G C -0.176 174.737 174.900 0.022 0.000 1.344 219 G CA -0.454 44.661 45.100 0.026 0.000 0.851 219 G HN 0.620 nan 8.290 nan 0.000 0.567 220 N N -0.555 118.153 118.700 0.014 0.000 2.171 220 N HA 0.215 4.955 4.740 0.000 0.000 0.209 220 N C 1.484 177.001 175.510 0.013 0.000 1.036 220 N CA 1.098 54.156 53.050 0.012 0.000 1.042 220 N CB 0.144 38.636 38.487 0.008 0.000 1.280 220 N HN 0.461 nan 8.380 nan 0.000 0.548 221 E N -0.112 120.094 120.200 0.009 0.000 2.170 221 E HA 0.032 4.382 4.350 0.000 0.000 0.191 221 E C 0.095 176.697 176.600 0.002 0.000 0.981 221 E CA 0.481 56.886 56.400 0.008 0.000 0.830 221 E CB 0.179 29.883 29.700 0.007 0.000 0.775 221 E HN 0.469 nan 8.360 nan 0.000 0.470 222 R N -1.045 119.454 120.500 -0.002 0.000 2.892 222 R HA 0.497 4.837 4.340 0.000 0.000 0.265 222 R C -0.738 175.550 176.300 -0.019 0.000 1.025 222 R CA -0.855 55.236 56.100 -0.016 0.000 0.982 222 R CB 1.099 31.391 30.300 -0.014 0.000 1.185 222 R HN -0.071 nan 8.270 nan 0.000 0.484 223 V N 1.648 121.533 119.914 -0.048 0.000 2.585 223 V HA 0.011 4.131 4.120 0.000 0.000 0.296 223 V C 0.241 176.313 176.094 -0.037 0.000 1.035 223 V CA 0.833 63.099 62.300 -0.056 0.000 1.084 223 V CB 0.800 32.526 31.823 -0.162 0.000 0.953 223 V HN 0.990 nan 8.190 nan 0.000 0.483 224 E N 4.578 124.773 120.200 -0.009 0.000 2.414 224 E HA 0.477 4.827 4.350 0.000 0.000 0.208 224 E C 0.080 176.685 176.600 0.009 0.000 0.820 224 E CA 0.516 56.914 56.400 -0.003 0.000 1.143 224 E CB 1.234 30.936 29.700 0.004 0.000 1.150 224 E HN 0.766 nan 8.360 nan 0.000 0.540 225 A N 0.898 123.736 122.820 0.030 0.000 2.549 225 A HA 0.564 4.884 4.320 0.000 0.000 0.297 225 A C -1.197 176.449 177.584 0.103 0.000 1.061 225 A CA -0.563 51.502 52.037 0.048 0.000 0.690 225 A CB 1.701 20.712 19.000 0.017 0.000 1.287 225 A HN -0.030 nan 8.150 nan 0.000 0.402 226 V N 1.864 121.853 119.914 0.125 0.000 2.370 226 V HA 0.381 4.501 4.120 0.000 0.000 0.279 226 V C 0.275 176.372 176.094 0.005 0.000 1.029 226 V CA -0.368 62.034 62.300 0.170 0.000 0.870 226 V CB 1.232 33.189 31.823 0.223 0.000 0.984 226 V HN 0.919 nan 8.190 nan 0.000 0.451 227 E N 3.602 123.744 120.200 -0.096 0.000 2.227 227 E HA 0.543 4.894 4.350 0.000 0.000 0.282 227 E C -0.091 176.386 176.600 -0.205 0.000 1.015 227 E CA -0.314 55.981 56.400 -0.175 0.000 0.823 227 E CB 1.336 30.943 29.700 -0.156 0.000 1.081 227 E HN 0.886 nan 8.360 nan 0.000 0.396 228 T N 0.348 114.796 114.554 -0.176 0.000 2.807 228 T HA 0.187 4.537 4.350 0.000 0.000 0.277 228 T C 0.664 175.308 174.700 -0.093 0.000 1.006 228 T CA -0.396 61.636 62.100 -0.114 0.000 1.006 228 T CB 0.958 69.833 68.868 0.011 0.000 1.274 228 T HN 0.457 nan 8.240 nan 0.000 0.569 229 D N -0.626 119.745 120.400 -0.048 0.000 2.363 229 D HA 0.015 4.655 4.640 0.000 0.000 0.220 229 D C 1.056 177.342 176.300 -0.023 0.000 0.994 229 D CA 0.605 54.586 54.000 -0.032 0.000 0.890 229 D CB -0.077 40.717 40.800 -0.011 0.000 0.906 229 D HN 0.675 nan 8.370 nan 0.000 0.530 230 K N -0.724 119.669 120.400 -0.011 0.000 2.402 230 K HA 0.455 4.775 4.320 0.000 0.000 0.204 230 K C 0.624 177.206 176.600 -0.029 0.000 1.056 230 K CA 0.164 56.459 56.287 0.013 0.000 1.069 230 K CB 1.960 34.504 32.500 0.074 0.000 0.888 230 K HN 0.197 nan 8.250 nan 0.000 0.546 231 G N 0.159 108.857 108.800 -0.170 0.000 2.320 231 G HA2 0.088 4.048 3.960 0.000 0.000 0.297 231 G HA3 0.088 4.048 3.960 0.000 0.000 0.297 231 G C -1.513 172.945 174.900 -0.737 0.000 1.344 231 G CA -0.778 44.075 45.100 -0.411 0.000 0.851 231 G HN -0.142 nan 8.290 nan 0.000 0.567 232 T N 0.825 114.922 114.554 -0.761 0.000 2.809 232 T HA 0.656 5.006 4.350 0.000 0.000 0.284 232 T C -1.480 172.866 174.700 -0.590 0.000 0.992 232 T CA -0.132 61.621 62.100 -0.578 0.000 0.957 232 T CB 0.899 69.613 68.868 -0.257 0.000 0.942 232 T HN 0.427 nan 8.240 nan 0.000 0.439 233 Y N 1.109 121.402 120.300 -0.012 0.000 2.409 233 Y HA 0.485 5.035 4.550 0.000 0.000 0.343 233 Y C 0.433 176.327 175.900 -0.009 0.000 0.973 233 Y CA -1.519 56.575 58.100 -0.009 0.000 1.064 233 Y CB 1.314 39.769 38.460 -0.009 0.000 1.207 233 Y HN 0.460 nan 8.280 nan 0.000 0.452 234 K N 2.215 122.698 120.400 0.139 0.000 2.447 234 K HA 0.543 4.863 4.320 0.000 0.000 0.281 234 K C -0.833 175.796 176.600 0.049 0.000 1.031 234 K CA 0.180 56.507 56.287 0.066 0.000 1.019 234 K CB 0.108 32.634 32.500 0.043 0.000 0.918 234 K HN 0.875 nan 8.250 nan 0.000 0.476 235 A N 4.376 127.206 122.820 0.016 0.000 2.429 235 A HA 0.243 4.563 4.320 0.000 0.000 0.289 235 A C -0.631 176.923 177.584 -0.051 0.000 1.043 235 A CA -0.824 51.197 52.037 -0.027 0.000 0.722 235 A CB 1.086 20.066 19.000 -0.033 0.000 1.243 235 A HN 0.855 nan 8.150 nan 0.000 0.415 236 D N 1.073 121.434 120.400 -0.065 0.000 2.305 236 D HA 0.126 4.766 4.640 0.000 0.000 0.206 236 D C 0.150 176.407 176.300 -0.072 0.000 0.974 236 D CA 0.957 54.923 54.000 -0.056 0.000 0.871 236 D CB 0.661 41.436 40.800 -0.042 0.000 0.947 236 D HN 0.438 nan 8.370 nan 0.000 0.516 237 L N 0.679 121.830 121.223 -0.120 0.000 2.493 237 L HA 0.334 4.674 4.340 0.000 0.000 0.265 237 L C -1.786 174.971 176.870 -0.188 0.000 0.954 237 L CA -0.606 54.160 54.840 -0.124 0.000 0.844 237 L CB 2.534 44.506 42.059 -0.145 0.000 1.302 237 L HN -0.378 nan 8.230 nan 0.000 0.405 238 V N 5.156 124.964 119.914 -0.177 0.000 2.409 238 V HA 0.404 4.525 4.120 0.000 0.000 0.291 238 V C -0.449 175.594 176.094 -0.085 0.000 1.020 238 V CA -0.519 61.650 62.300 -0.217 0.000 0.848 238 V CB 1.738 33.264 31.823 -0.495 0.000 0.990 238 V HN 0.555 nan 8.190 nan 0.000 0.430 239 L N 6.662 127.886 121.223 0.002 0.000 2.272 239 L HA 0.604 4.944 4.340 0.000 0.000 0.289 239 L C -0.333 176.623 176.870 0.143 0.000 1.032 239 L CA 0.160 55.079 54.840 0.132 0.000 0.810 239 L CB 1.512 43.717 42.059 0.243 0.000 1.205 239 L HN 0.459 nan 8.230 nan 0.000 0.422 240 V N 4.533 124.554 119.914 0.178 0.000 2.383 240 V HA 0.395 4.515 4.120 0.000 0.000 0.275 240 V C 0.509 176.727 176.094 0.207 0.000 1.036 240 V CA -0.124 62.329 62.300 0.255 0.000 0.889 240 V CB 1.109 33.151 31.823 0.365 0.000 0.985 240 V HN 0.860 nan 8.190 nan 0.000 0.459 241 S N 2.892 118.712 115.700 0.199 0.000 2.569 241 S HA 0.188 4.658 4.470 0.000 0.000 0.215 241 S C 0.374 175.057 174.600 0.138 0.000 1.096 241 S CA -0.202 58.087 58.200 0.149 0.000 1.183 241 S CB 0.642 63.924 63.200 0.136 0.000 1.324 241 S HN 0.739 nan 8.310 nan 0.000 0.421 242 V N -0.762 119.240 119.914 0.146 0.000 3.376 242 V HA 0.790 4.910 4.120 0.000 0.000 0.313 242 V C 0.745 176.891 176.094 0.086 0.000 1.393 242 V CA 0.363 62.742 62.300 0.132 0.000 1.125 242 V CB -0.426 31.502 31.823 0.175 0.000 1.037 242 V HN 0.643 nan 8.190 nan 0.000 0.440 243 G N -0.086 108.761 108.800 0.079 0.000 2.353 243 G HA2 0.366 4.326 3.960 0.000 0.000 0.615 243 G HA3 0.366 4.326 3.960 0.000 0.000 0.615 243 G C -0.923 174.017 174.900 0.066 0.000 1.280 243 G CA 0.043 45.182 45.100 0.066 0.000 1.000 243 G HN 1.534 nan 8.290 nan 0.000 0.516 244 V N -3.152 116.806 119.914 0.073 0.000 3.130 244 V HA 0.976 5.096 4.120 0.000 0.000 0.310 244 V C -0.357 175.789 176.094 0.087 0.000 1.158 244 V CA -0.855 61.494 62.300 0.080 0.000 1.029 244 V CB 2.131 34.009 31.823 0.092 0.000 1.057 244 V HN 1.185 nan 8.190 nan 0.000 0.436 245 K N 1.688 122.135 120.400 0.079 0.000 2.482 245 K HA 0.613 4.933 4.320 0.000 0.000 0.251 245 K C -3.078 173.560 176.600 0.064 0.000 0.936 245 K CA -2.084 54.239 56.287 0.059 0.000 0.791 245 K CB 2.855 35.373 32.500 0.030 0.000 1.213 245 K HN 0.562 nan 8.250 nan 0.000 0.428 246 P HA 0.021 nan 4.420 nan 0.000 0.264 246 P C -0.916 176.408 177.300 0.040 0.000 1.193 246 P CA -0.148 62.970 63.100 0.030 0.000 0.763 246 P CB 0.355 32.011 31.700 -0.073 0.000 0.810 247 N N 2.190 120.940 118.700 0.083 0.000 3.103 247 N HA 0.024 4.764 4.740 0.000 0.000 0.305 247 N C 0.573 176.196 175.510 0.188 0.000 1.232 247 N CA 0.427 53.559 53.050 0.138 0.000 1.190 247 N CB -0.409 38.169 38.487 0.152 0.000 1.461 247 N HN 0.464 nan 8.380 nan 0.000 0.538 248 T N -4.462 110.117 114.554 0.041 0.000 3.111 248 T HA 0.131 4.481 4.350 0.000 0.000 0.284 248 T C 0.773 175.321 174.700 -0.255 0.000 0.983 248 T CA -0.368 61.622 62.100 -0.183 0.000 0.900 248 T CB 0.406 69.162 68.868 -0.186 0.000 1.132 248 T HN -0.104 nan 8.240 nan 0.000 0.531 249 D N 2.219 122.595 120.400 -0.041 0.000 2.182 249 D HA -0.054 4.586 4.640 0.000 0.000 0.201 249 D C 1.533 177.827 176.300 -0.010 0.000 0.986 249 D CA 1.068 55.058 54.000 -0.017 0.000 0.847 249 D CB -0.404 40.427 40.800 0.051 0.000 0.942 249 D HN 0.726 nan 8.370 nan 0.000 0.467 250 F N -0.273 119.682 119.950 0.008 0.000 2.722 250 F HA 0.093 4.620 4.527 0.000 0.000 0.298 250 F C 1.588 177.402 175.800 0.024 0.000 1.175 250 F CA 0.315 58.327 58.000 0.020 0.000 1.462 250 F CB -0.580 38.441 39.000 0.035 0.000 1.111 250 F HN -0.130 nan 8.300 nan 0.000 0.592 251 L N 0.395 121.310 121.223 -0.514 0.000 2.585 251 L HA 0.109 4.449 4.340 0.000 0.000 0.226 251 L C 1.126 177.896 176.870 -0.166 0.000 1.113 251 L CA -0.048 54.564 54.840 -0.380 0.000 0.876 251 L CB -0.438 41.318 42.059 -0.505 0.000 1.072 251 L HN 0.179 nan 8.230 nan 0.000 0.468 252 E N 1.196 121.325 120.200 -0.118 0.000 2.694 252 E HA 0.031 4.381 4.350 0.000 0.000 0.250 252 E C 1.049 177.628 176.600 -0.034 0.000 0.963 252 E CA 0.991 57.352 56.400 -0.064 0.000 0.949 252 E CB 0.287 29.963 29.700 -0.039 0.000 0.911 252 E HN 0.366 nan 8.360 nan 0.000 0.500 253 G N 3.216 111.997 108.800 -0.032 0.000 2.278 253 G HA2 -0.271 3.689 3.960 0.000 0.000 0.210 253 G HA3 -0.271 3.689 3.960 0.000 0.000 0.210 253 G C 0.403 175.299 174.900 -0.007 0.000 1.000 253 G CA 0.169 45.261 45.100 -0.014 0.000 0.635 253 G HN 0.836 nan 8.290 nan 0.000 0.495 254 T N -0.895 113.649 114.554 -0.017 0.000 2.847 254 T HA 0.540 4.890 4.350 0.000 0.000 0.279 254 T C 0.863 175.547 174.700 -0.027 0.000 0.984 254 T CA 0.222 62.317 62.100 -0.009 0.000 0.988 254 T CB 1.182 70.043 68.868 -0.012 0.000 1.040 254 T HN 0.004 nan 8.240 nan 0.000 0.528 255 N N 0.417 119.105 118.700 -0.019 0.000 2.313 255 N HA 0.191 4.931 4.740 0.000 0.000 0.207 255 N C -0.109 175.373 175.510 -0.047 0.000 1.141 255 N CA -0.034 52.997 53.050 -0.031 0.000 0.830 255 N CB -0.369 38.106 38.487 -0.019 0.000 1.008 255 N HN 0.633 nan 8.380 nan 0.000 0.481 256 I N 1.749 122.284 120.570 -0.059 0.000 2.505 256 I HA 0.014 4.184 4.170 0.000 0.000 0.287 256 I C 0.733 176.791 176.117 -0.097 0.000 1.104 256 I CA -0.089 61.164 61.300 -0.077 0.000 1.387 256 I CB 0.371 38.317 38.000 -0.090 0.000 1.404 256 I HN -0.246 nan 8.210 nan 0.000 0.528 257 R N 4.454 124.896 120.500 -0.097 0.000 2.442 257 R HA 0.257 4.597 4.340 0.000 0.000 0.291 257 R C 0.177 176.400 176.300 -0.129 0.000 1.069 257 R CA 0.019 56.052 56.100 -0.111 0.000 1.022 257 R CB 0.725 30.962 30.300 -0.106 0.000 0.976 257 R HN 0.692 nan 8.270 nan 0.000 0.443 258 T N -0.519 113.948 114.554 -0.145 0.000 2.916 258 T HA 0.310 4.660 4.350 0.000 0.000 0.292 258 T C 0.023 174.615 174.700 -0.180 0.000 1.055 258 T CA -1.245 60.760 62.100 -0.158 0.000 1.009 258 T CB 1.483 70.254 68.868 -0.161 0.000 1.118 258 T HN 0.605 nan 8.240 nan 0.000 0.497 259 N N 0.363 118.963 118.700 -0.167 0.000 2.328 259 N HA 0.139 4.879 4.740 0.000 0.000 0.277 259 N C 0.758 176.153 175.510 -0.191 0.000 1.286 259 N CA -0.095 52.860 53.050 -0.158 0.000 0.949 259 N CB -0.508 37.937 38.487 -0.069 0.000 1.136 259 N HN 0.778 nan 8.380 nan 0.000 0.550 260 H N -1.467 117.567 119.070 -0.059 0.000 2.423 260 H HA -0.006 4.550 4.556 0.000 0.000 0.297 260 H C 1.186 176.476 175.328 -0.063 0.000 1.075 260 H CA 2.006 58.023 56.048 -0.052 0.000 1.342 260 H CB 0.132 29.875 29.762 -0.032 0.000 1.395 260 H HN 0.676 nan 8.280 nan 0.000 0.530 261 K N -0.324 120.085 120.400 0.015 0.000 2.487 261 K HA 0.131 4.452 4.320 0.000 0.000 0.192 261 K C 0.854 177.390 176.600 -0.107 0.000 1.027 261 K CA 0.719 56.980 56.287 -0.043 0.000 1.054 261 K CB 0.521 32.991 32.500 -0.050 0.000 0.824 261 K HN 0.329 nan 8.250 nan 0.000 0.510 262 G N 0.641 109.363 108.800 -0.130 0.000 2.141 262 G HA2 -0.276 3.684 3.960 0.000 0.000 0.231 262 G HA3 -0.276 3.684 3.960 0.000 0.000 0.231 262 G C 0.198 174.982 174.900 -0.193 0.000 0.984 262 G CA -0.084 44.928 45.100 -0.146 0.000 0.660 262 G HN 0.669 nan 8.290 nan 0.000 0.525 263 A N 0.152 122.809 122.820 -0.273 0.000 2.401 263 A HA 0.686 5.006 4.320 0.000 0.000 0.259 263 A C 0.658 178.124 177.584 -0.196 0.000 1.103 263 A CA -0.178 51.672 52.037 -0.312 0.000 0.789 263 A CB 0.252 18.918 19.000 -0.558 0.000 1.035 263 A HN 0.779 nan 8.150 nan 0.000 0.491 264 I N 2.789 123.268 120.570 -0.152 0.000 2.452 264 I HA 0.051 4.221 4.170 0.000 0.000 0.287 264 I C 0.412 176.461 176.117 -0.113 0.000 1.079 264 I CA -0.061 61.164 61.300 -0.126 0.000 1.387 264 I CB 0.508 38.447 38.000 -0.101 0.000 1.404 264 I HN 0.592 nan 8.210 nan 0.000 0.522 265 E N 6.311 126.436 120.200 -0.125 0.000 2.344 265 E HA 0.225 4.575 4.350 0.000 0.000 0.270 265 E C -0.477 176.044 176.600 -0.131 0.000 1.021 265 E CA -0.051 56.263 56.400 -0.144 0.000 0.887 265 E CB 1.555 31.151 29.700 -0.174 0.000 0.997 265 E HN 0.433 nan 8.360 nan 0.000 0.429 266 V N 0.440 120.282 119.914 -0.120 0.000 2.876 266 V HA 0.462 4.582 4.120 0.000 0.000 0.312 266 V C -0.024 176.035 176.094 -0.057 0.000 1.085 266 V CA -1.305 60.957 62.300 -0.063 0.000 0.945 266 V CB 1.896 33.724 31.823 0.009 0.000 1.017 266 V HN 0.638 nan 8.190 nan 0.000 0.428 267 N N 3.352 122.025 118.700 -0.045 0.000 2.374 267 N HA 0.443 5.183 4.740 0.000 0.000 0.284 267 N C 1.263 176.764 175.510 -0.014 0.000 1.280 267 N CA 0.101 53.130 53.050 -0.036 0.000 0.963 267 N CB 0.480 38.933 38.487 -0.057 0.000 1.141 267 N HN 1.017 nan 8.380 nan 0.000 0.565 268 A N -1.208 121.482 122.820 -0.216 0.000 2.032 268 A HA -0.161 4.159 4.320 0.000 0.000 0.221 268 A C 1.020 178.425 177.584 -0.298 0.000 1.165 268 A CA 1.154 52.972 52.037 -0.365 0.000 0.645 268 A CB -1.150 17.396 19.000 -0.757 0.000 0.807 268 A HN 0.692 nan 8.150 nan 0.000 0.453 269 Y N -2.103 118.267 120.300 0.117 0.000 2.607 269 Y HA 0.250 4.800 4.550 0.000 0.000 0.266 269 Y C 0.765 176.765 175.900 0.167 0.000 1.178 269 Y CA -0.270 57.911 58.100 0.136 0.000 1.226 269 Y CB 0.412 38.941 38.460 0.115 0.000 1.144 269 Y HN 0.122 nan 8.280 nan 0.000 0.528 270 M N -0.809 118.915 119.600 0.205 0.000 2.908 270 M HA -0.299 4.181 4.480 0.000 0.000 0.191 270 M C -0.658 175.696 176.300 0.090 0.000 0.619 270 M CA 0.896 56.299 55.300 0.171 0.000 0.709 270 M CB -2.460 30.278 32.600 0.230 0.000 2.554 270 M HN 0.419 nan 8.290 nan 0.000 0.356 271 Q N 0.883 120.646 119.800 -0.062 0.000 2.261 271 Q HA 0.511 4.851 4.340 0.000 0.000 0.252 271 Q C 1.121 177.000 176.000 -0.202 0.000 0.915 271 Q CA 0.124 55.713 55.803 -0.357 0.000 0.915 271 Q CB 1.300 29.835 28.738 -0.338 0.000 1.204 271 Q HN 0.467 nan 8.270 nan 0.000 0.421 272 T N -1.579 112.844 114.554 -0.218 0.000 2.771 272 T HA 0.043 4.393 4.350 0.000 0.000 0.290 272 T C 1.154 175.779 174.700 -0.124 0.000 1.005 272 T CA -0.408 61.610 62.100 -0.138 0.000 0.944 272 T CB 0.386 69.189 68.868 -0.108 0.000 1.147 272 T HN 0.765 nan 8.240 nan 0.000 0.534 273 N N -0.478 118.165 118.700 -0.095 0.000 2.515 273 N HA -0.033 4.707 4.740 0.000 0.000 0.185 273 N C 0.025 175.500 175.510 -0.057 0.000 1.109 273 N CA 0.084 53.090 53.050 -0.074 0.000 0.903 273 N CB -0.364 38.083 38.487 -0.066 0.000 0.969 273 N HN 0.377 nan 8.380 nan 0.000 0.450 274 V N 1.831 121.712 119.914 -0.056 0.000 2.407 274 V HA 0.085 4.205 4.120 0.000 0.000 0.278 274 V C 0.321 176.404 176.094 -0.018 0.000 1.037 274 V CA -0.794 61.493 62.300 -0.021 0.000 0.900 274 V CB 1.233 33.058 31.823 0.003 0.000 0.983 274 V HN 0.176 nan 8.190 nan 0.000 0.459 275 Q N 4.079 123.882 119.800 0.005 0.000 2.308 275 Q HA -0.055 4.285 4.340 0.000 0.000 0.313 275 Q C 0.481 176.530 176.000 0.080 0.000 1.075 275 Q CA 1.149 56.965 55.803 0.020 0.000 0.995 275 Q CB -0.125 28.633 28.738 0.032 0.000 1.107 275 Q HN 0.750 nan 8.270 nan 0.000 0.380 276 D N 1.328 121.779 120.400 0.086 0.000 3.079 276 D HA -0.152 4.488 4.640 0.000 0.000 0.214 276 D C -1.160 175.331 176.300 0.318 0.000 1.145 276 D CA 0.981 55.139 54.000 0.262 0.000 0.958 276 D CB -1.358 39.609 40.800 0.279 0.000 1.117 276 D HN 0.291 nan 8.370 nan 0.000 0.416 277 V N 1.021 120.999 119.914 0.107 0.000 2.417 277 V HA 0.501 4.621 4.120 0.000 0.000 0.291 277 V C -0.048 176.014 176.094 -0.053 0.000 1.024 277 V CA -0.634 61.719 62.300 0.088 0.000 0.861 277 V CB 1.478 33.318 31.823 0.028 0.000 0.985 277 V HN -0.046 nan 8.190 nan 0.000 0.436 278 Y N 2.045 122.340 120.300 -0.008 0.000 2.587 278 Y HA 0.875 5.425 4.550 0.000 0.000 0.337 278 Y C 0.333 176.223 175.900 -0.016 0.000 1.065 278 Y CA -0.847 57.256 58.100 0.004 0.000 1.126 278 Y CB 2.186 40.659 38.460 0.022 0.000 1.279 278 Y HN 0.738 nan 8.280 nan 0.000 0.489 279 A N 0.656 123.553 122.820 0.129 0.000 2.539 279 A HA 0.985 5.305 4.320 0.000 0.000 0.296 279 A C -1.623 175.991 177.584 0.051 0.000 1.073 279 A CA -0.263 51.812 52.037 0.063 0.000 0.700 279 A CB 1.449 20.455 19.000 0.009 0.000 1.296 279 A HN 1.193 nan 8.150 nan 0.000 0.405 280 A N 0.051 122.890 122.820 0.031 0.000 2.589 280 A HA 0.986 5.306 4.320 0.000 0.000 0.296 280 A C 0.352 177.953 177.584 0.029 0.000 1.062 280 A CA 0.409 52.450 52.037 0.007 0.000 0.686 280 A CB 0.636 19.629 19.000 -0.011 0.000 1.282 280 A HN 2.951 nan 8.150 nan 0.000 0.404 281 G N 0.986 109.817 108.800 0.052 0.000 2.508 281 G HA2 -0.065 3.895 3.960 0.000 0.000 0.220 281 G HA3 -0.065 3.895 3.960 0.000 0.000 0.220 281 G C 0.118 175.165 174.900 0.246 0.000 1.287 281 G CA 0.614 45.768 45.100 0.090 0.000 0.916 281 G HN 0.864 nan 8.290 nan 0.000 0.574 282 D N -0.047 120.456 120.400 0.171 0.000 2.263 282 D HA -0.076 4.564 4.640 0.000 0.000 0.208 282 D C 2.495 178.987 176.300 0.320 0.000 0.971 282 D CA 1.967 56.108 54.000 0.235 0.000 0.867 282 D CB -0.537 40.338 40.800 0.125 0.000 0.929 282 D HN 0.939 nan 8.370 nan 0.000 0.492 283 C N -0.591 118.816 119.300 0.178 0.000 2.562 283 C HA 0.665 5.125 4.460 0.000 0.000 0.266 283 C C 1.185 176.188 174.990 0.021 0.000 1.382 283 C CA -0.592 58.485 59.018 0.100 0.000 1.742 283 C CB -1.005 26.775 27.740 0.067 0.000 1.812 283 C HN 0.115 nan 8.230 nan 0.000 0.559 284 A N 1.334 124.170 122.820 0.027 0.000 2.313 284 A HA 0.723 5.043 4.320 0.000 0.000 0.323 284 A C 0.376 177.806 177.584 -0.256 0.000 1.133 284 A CA 0.381 52.369 52.037 -0.081 0.000 0.847 284 A CB 0.374 19.350 19.000 -0.041 0.000 1.308 284 A HN 0.664 nan 8.150 nan 0.000 0.475 285 T N -1.449 112.989 114.554 -0.194 0.000 2.882 285 T HA 0.556 4.906 4.350 0.000 0.000 0.287 285 T C -0.508 174.086 174.700 -0.177 0.000 1.014 285 T CA -0.070 61.929 62.100 -0.168 0.000 1.049 285 T CB 0.273 69.192 68.868 0.086 0.000 1.001 285 T HN 0.599 nan 8.240 nan 0.000 0.525 286 H N -0.071 119.176 119.070 0.294 0.000 2.970 286 H HA 0.299 4.855 4.556 0.000 0.000 0.315 286 H C -1.164 174.278 175.328 0.190 0.000 0.992 286 H CA -0.867 55.344 56.048 0.271 0.000 1.363 286 H CB 0.490 30.363 29.762 0.185 0.000 1.532 286 H HN 0.707 nan 8.280 nan 0.000 0.514 287 Y N 3.838 124.170 120.300 0.054 0.000 2.805 287 Y HA -0.081 4.469 4.550 0.000 0.000 0.331 287 Y C -0.041 175.830 175.900 -0.049 0.000 1.241 287 Y CA 0.409 58.318 58.100 -0.319 0.000 1.546 287 Y CB 0.129 38.347 38.460 -0.405 0.000 1.248 287 Y HN 0.630 nan 8.280 nan 0.000 0.559 288 H N 6.709 125.303 119.070 -0.794 0.000 2.552 288 H HA 0.192 4.748 4.556 0.000 0.000 0.311 288 H C 0.818 175.666 175.328 -0.800 0.000 1.071 288 H CA -0.145 55.568 56.048 -0.557 0.000 1.307 288 H CB 1.422 30.993 29.762 -0.318 0.000 1.416 288 H HN 0.778 nan 8.280 nan 0.000 0.464 289 V N 5.880 125.550 119.914 -0.407 0.000 2.324 289 V HA -0.290 3.830 4.120 0.000 0.000 0.250 289 V C 2.176 178.231 176.094 -0.065 0.000 1.060 289 V CA 1.589 63.764 62.300 -0.208 0.000 1.042 289 V CB -0.347 31.389 31.823 -0.145 0.000 0.650 289 V HN 0.700 nan 8.190 nan 0.000 0.450 290 I N -0.668 120.002 120.570 0.166 0.000 2.494 290 I HA -0.041 4.129 4.170 0.000 0.000 0.250 290 I C 2.285 178.362 176.117 -0.066 0.000 1.112 290 I CA 1.192 62.535 61.300 0.070 0.000 1.438 290 I CB -1.093 36.968 38.000 0.102 0.000 1.111 290 I HN 0.311 nan 8.210 nan 0.000 0.431 291 K N 1.049 121.328 120.400 -0.201 0.000 2.217 291 K HA -0.073 4.247 4.320 0.000 0.000 0.202 291 K C 0.105 176.607 176.600 -0.162 0.000 1.051 291 K CA 0.435 56.554 56.287 -0.279 0.000 0.952 291 K CB 0.055 32.285 32.500 -0.450 0.000 0.736 291 K HN 0.278 nan 8.250 nan 0.000 0.453 292 E N -0.298 119.768 120.200 -0.223 0.000 2.637 292 E HA -0.233 4.117 4.350 0.000 0.000 0.265 292 E C -0.703 175.906 176.600 0.015 0.000 1.073 292 E CA 0.409 56.738 56.400 -0.118 0.000 0.778 292 E CB -1.506 28.226 29.700 0.053 0.000 1.362 292 E HN 0.221 nan 8.360 nan 0.000 0.413 293 I N -0.614 119.868 120.570 -0.145 0.000 3.006 293 I HA 0.217 4.387 4.170 0.000 0.000 0.306 293 I C -0.449 175.686 176.117 0.030 0.000 1.250 293 I CA -0.760 60.575 61.300 0.059 0.000 0.996 293 I CB 1.547 39.564 38.000 0.029 0.000 1.261 293 I HN 0.000 nan 8.210 nan 0.000 0.442 294 H N 3.590 122.752 119.070 0.154 0.000 2.878 294 H HA 0.328 4.884 4.556 0.000 0.000 0.290 294 H C -0.632 174.766 175.328 0.116 0.000 1.065 294 H CA 0.322 56.470 56.048 0.166 0.000 1.477 294 H CB 0.344 30.197 29.762 0.151 0.000 1.484 294 H HN 0.348 nan 8.280 nan 0.000 0.504 295 D N 0.381 120.899 120.400 0.196 0.000 2.588 295 D HA 0.140 4.780 4.640 0.000 0.000 0.268 295 D C -0.711 175.744 176.300 0.257 0.000 1.176 295 D CA -0.500 53.617 54.000 0.194 0.000 1.080 295 D CB 1.168 42.087 40.800 0.199 0.000 1.186 295 D HN 0.629 nan 8.370 nan 0.000 0.619 296 H N 0.796 119.950 119.070 0.141 0.000 3.092 296 H HA 0.367 4.923 4.556 0.000 0.000 0.308 296 H C -0.986 174.492 175.328 0.250 0.000 1.047 296 H CA -0.335 55.812 56.048 0.165 0.000 1.466 296 H CB 0.175 29.972 29.762 0.058 0.000 1.597 296 H HN 0.218 nan 8.280 nan 0.000 0.512 297 I N 7.679 128.344 120.570 0.158 0.000 2.750 297 I HA 0.194 4.364 4.170 0.000 0.000 0.279 297 I C -2.479 173.509 176.117 -0.214 0.000 1.206 297 I CA -1.770 59.501 61.300 -0.048 0.000 1.101 297 I CB 1.469 39.467 38.000 -0.003 0.000 1.431 297 I HN 0.328 nan 8.210 nan 0.000 0.551 298 P HA 0.308 nan 4.420 nan 0.000 0.271 298 P C -0.629 176.581 177.300 -0.150 0.000 1.233 298 P CA 0.124 63.109 63.100 -0.192 0.000 0.764 298 P CB 1.769 33.381 31.700 -0.146 0.000 0.825 299 I N 1.934 122.401 120.570 -0.172 0.000 2.908 299 I HA 0.403 4.573 4.170 0.000 0.000 0.300 299 I C 1.239 177.291 176.117 -0.108 0.000 1.385 299 I CA -0.501 60.729 61.300 -0.118 0.000 1.004 299 I CB 1.850 39.782 38.000 -0.113 0.000 1.309 299 I HN 0.372 nan 8.210 nan 0.000 0.449 300 G N 1.654 110.410 108.800 -0.073 0.000 2.408 300 G HA2 -0.191 3.770 3.960 0.000 0.000 0.217 300 G HA3 -0.191 3.770 3.960 0.000 0.000 0.217 300 G C 1.154 176.017 174.900 -0.062 0.000 1.150 300 G CA 1.479 46.539 45.100 -0.067 0.000 0.776 300 G HN 0.761 nan 8.290 nan 0.000 0.542 301 T N -0.857 113.664 114.554 -0.055 0.000 2.674 301 T HA -0.163 4.187 4.350 0.000 0.000 0.265 301 T C 2.317 176.995 174.700 -0.038 0.000 1.039 301 T CA 2.141 64.216 62.100 -0.042 0.000 1.150 301 T CB -1.051 67.794 68.868 -0.038 0.000 0.864 301 T HN 0.150 nan 8.240 nan 0.000 0.427 302 T N 2.188 116.701 114.554 -0.068 0.000 2.788 302 T HA 0.073 4.423 4.350 0.000 0.000 0.268 302 T C 2.470 177.104 174.700 -0.110 0.000 1.044 302 T CA 1.265 63.319 62.100 -0.077 0.000 1.139 302 T CB -0.845 67.886 68.868 -0.227 0.000 0.867 302 T HN 0.610 nan 8.240 nan 0.000 0.454 303 A N 2.427 125.182 122.820 -0.109 0.000 1.877 303 A HA -0.168 4.152 4.320 0.000 0.000 0.216 303 A C 2.321 179.868 177.584 -0.062 0.000 1.186 303 A CA 1.487 53.478 52.037 -0.076 0.000 0.620 303 A CB -0.639 18.323 19.000 -0.063 0.000 0.822 303 A HN 0.418 nan 8.150 nan 0.000 0.443 304 N N -0.099 118.571 118.700 -0.050 0.000 2.084 304 N HA -0.139 4.601 4.740 0.000 0.000 0.190 304 N C 1.733 177.231 175.510 -0.020 0.000 1.030 304 N CA 1.551 54.580 53.050 -0.034 0.000 0.849 304 N CB -0.293 38.178 38.487 -0.028 0.000 1.012 304 N HN 0.541 nan 8.380 nan 0.000 0.423 305 K N 1.159 121.559 120.400 0.001 0.000 2.002 305 K HA -0.119 4.201 4.320 0.000 0.000 0.209 305 K C 2.155 178.762 176.600 0.012 0.000 1.048 305 K CA 1.139 57.459 56.287 0.055 0.000 0.930 305 K CB -0.151 32.446 32.500 0.161 0.000 0.714 305 K HN 0.280 nan 8.250 nan 0.000 0.438 306 Q N -0.291 119.437 119.800 -0.119 0.000 2.124 306 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 306 Q C 2.263 178.208 176.000 -0.093 0.000 0.977 306 Q CA 1.409 57.072 55.803 -0.234 0.000 0.850 306 Q CB -0.193 28.338 28.738 -0.345 0.000 0.901 306 Q HN 0.478 nan 8.270 nan 0.000 0.429 307 G N 1.164 109.925 108.800 -0.064 0.000 2.433 307 G HA2 -0.316 3.644 3.960 0.000 0.000 0.216 307 G HA3 -0.316 3.644 3.960 0.000 0.000 0.216 307 G C 1.361 176.236 174.900 -0.042 0.000 1.186 307 G CA 0.909 45.980 45.100 -0.048 0.000 0.779 307 G HN 0.248 nan 8.290 nan 0.000 0.543 308 R N -0.561 119.922 120.500 -0.028 0.000 2.096 308 R HA -0.081 4.259 4.340 0.000 0.000 0.240 308 R C 2.440 178.737 176.300 -0.005 0.000 1.139 308 R CA 1.352 57.440 56.100 -0.021 0.000 0.952 308 R CB -0.413 29.885 30.300 -0.003 0.000 0.854 308 R HN 0.284 nan 8.270 nan 0.000 0.436 309 L N 0.659 121.899 121.223 0.028 0.000 2.046 309 L HA -0.059 4.281 4.340 0.000 0.000 0.208 309 L C 2.533 179.440 176.870 0.062 0.000 1.077 309 L CA 2.041 56.924 54.840 0.072 0.000 0.747 309 L CB -1.244 40.892 42.059 0.130 0.000 0.896 309 L HN 0.368 nan 8.230 nan 0.000 0.432 310 A N -0.544 122.296 122.820 0.032 0.000 1.883 310 A HA -0.145 4.175 4.320 0.000 0.000 0.217 310 A C 2.437 179.959 177.584 -0.103 0.000 1.186 310 A CA 1.828 53.881 52.037 0.025 0.000 0.624 310 A CB -1.349 17.665 19.000 0.023 0.000 0.822 310 A HN 0.441 nan 8.150 nan 0.000 0.444 311 G N -0.240 108.493 108.800 -0.111 0.000 2.446 311 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 311 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 311 G C 1.587 176.395 174.900 -0.154 0.000 1.168 311 G CA 1.090 46.086 45.100 -0.173 0.000 0.771 311 G HN 0.429 nan 8.290 nan 0.000 0.551 312 L N 0.464 121.641 121.223 -0.076 0.000 2.012 312 L HA -0.124 4.216 4.340 0.000 0.000 0.210 312 L C 2.765 179.620 176.870 -0.026 0.000 1.073 312 L CA 1.187 56.003 54.840 -0.040 0.000 0.748 312 L CB -0.400 41.663 42.059 0.008 0.000 0.891 312 L HN 0.196 nan 8.230 nan 0.000 0.431 313 N N -0.343 118.363 118.700 0.011 0.000 2.244 313 N HA -0.137 4.603 4.740 0.000 0.000 0.183 313 N C 1.852 177.355 175.510 -0.011 0.000 1.016 313 N CA 1.270 54.361 53.050 0.069 0.000 0.866 313 N CB -0.103 38.532 38.487 0.247 0.000 0.980 313 N HN 0.391 nan 8.380 nan 0.000 0.430 314 M N 0.287 119.739 119.600 -0.248 0.000 2.374 314 M HA -0.034 4.446 4.480 0.000 0.000 0.264 314 M C 1.459 177.749 176.300 -0.017 0.000 1.067 314 M CA 0.967 56.059 55.300 -0.345 0.000 1.103 314 M CB -0.004 32.319 32.600 -0.461 0.000 1.402 314 M HN 0.023 nan 8.290 nan 0.000 0.444 315 L N -0.457 120.739 121.223 -0.045 0.000 2.591 315 L HA -0.000 4.340 4.340 0.000 0.000 0.228 315 L C -0.066 176.823 176.870 0.031 0.000 1.133 315 L CA -0.133 54.715 54.840 0.013 0.000 0.880 315 L CB -0.209 41.819 42.059 -0.051 0.000 1.033 315 L HN 0.260 nan 8.230 nan 0.000 0.450 316 D N 0.209 120.626 120.400 0.027 0.000 2.981 316 D HA -0.184 4.456 4.640 0.000 0.000 0.223 316 D C 0.148 176.444 176.300 -0.007 0.000 1.151 316 D CA 0.921 54.930 54.000 0.015 0.000 0.827 316 D CB -1.047 39.769 40.800 0.026 0.000 1.101 316 D HN 0.366 nan 8.370 nan 0.000 0.426 317 K N 0.851 121.248 120.400 -0.007 0.000 2.180 317 K HA 0.226 4.546 4.320 0.000 0.000 0.250 317 K C 0.448 177.046 176.600 -0.004 0.000 1.135 317 K CA -0.729 55.554 56.287 -0.006 0.000 1.037 317 K CB 0.690 33.188 32.500 -0.003 0.000 1.624 317 K HN -0.071 nan 8.250 nan 0.000 0.382 318 R N 2.887 123.363 120.500 -0.040 0.000 2.458 318 R HA 0.056 4.396 4.340 0.000 0.000 0.303 318 R C -0.611 175.702 176.300 0.021 0.000 1.013 318 R CA 0.610 56.649 56.100 -0.102 0.000 1.026 318 R CB 0.174 30.337 30.300 -0.230 0.000 0.948 318 R HN 0.455 nan 8.270 nan 0.000 0.417 319 R N 2.919 123.510 120.500 0.152 0.000 2.522 319 R HA 0.482 4.822 4.340 0.000 0.000 0.273 319 R C -1.506 175.033 176.300 0.400 0.000 1.133 319 R CA -0.493 55.753 56.100 0.243 0.000 0.969 319 R CB 1.397 31.790 30.300 0.155 0.000 1.235 319 R HN 0.739 nan 8.270 nan 0.000 0.433 320 A N 3.918 126.949 122.820 0.351 0.000 2.354 320 A HA 0.341 4.661 4.320 0.000 0.000 0.269 320 A C -0.714 176.981 177.584 0.185 0.000 1.109 320 A CA -0.329 51.813 52.037 0.174 0.000 0.800 320 A CB 0.223 19.223 19.000 -0.001 0.000 1.045 320 A HN 0.598 nan 8.150 nan 0.000 0.489 321 F N 2.374 122.334 119.950 0.017 0.000 2.467 321 F HA 0.323 4.850 4.527 0.000 0.000 0.362 321 F C 1.048 176.872 175.800 0.041 0.000 1.090 321 F CA -0.489 57.542 58.000 0.052 0.000 1.202 321 F CB 0.920 39.963 39.000 0.072 0.000 1.113 321 F HN 0.562 nan 8.300 nan 0.000 0.541 322 K N 4.148 124.279 120.400 -0.447 0.000 2.305 322 K HA 0.326 4.646 4.320 0.000 0.000 0.199 322 K C 0.822 177.167 176.600 -0.425 0.000 1.047 322 K CA 0.765 56.866 56.287 -0.310 0.000 0.976 322 K CB -0.550 31.942 32.500 -0.014 0.000 0.765 322 K HN 0.924 nan 8.250 nan 0.000 0.474 323 G N 0.114 108.216 108.800 -1.163 0.000 2.381 323 G HA2 -0.152 3.808 3.960 0.000 0.000 0.672 323 G HA3 -0.152 3.808 3.960 0.000 0.000 0.672 323 G C -0.991 173.635 174.900 -0.458 0.000 1.324 323 G CA -0.419 44.248 45.100 -0.722 0.000 0.975 323 G HN 0.014 nan 8.290 nan 0.000 0.593 324 T N -0.873 113.574 114.554 -0.180 0.000 2.943 324 T HA 0.654 5.004 4.350 0.000 0.000 0.284 324 T C 1.327 175.774 174.700 -0.422 0.000 1.015 324 T CA -0.387 61.610 62.100 -0.171 0.000 1.042 324 T CB 0.993 69.807 68.868 -0.089 0.000 1.055 324 T HN 0.716 nan 8.240 nan 0.000 0.500 325 L N 2.501 123.532 121.223 -0.320 0.000 2.693 325 L HA 0.347 4.687 4.340 0.000 0.000 0.235 325 L C 1.821 178.521 176.870 -0.283 0.000 1.127 325 L CA 0.059 54.688 54.840 -0.352 0.000 0.914 325 L CB 0.084 42.074 42.059 -0.116 0.000 1.193 325 L HN 1.027 nan 8.230 nan 0.000 0.502 326 G N 0.804 109.461 108.800 -0.237 0.000 2.198 326 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 326 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 326 G C 0.323 175.189 174.900 -0.058 0.000 1.025 326 G CA 0.445 45.498 45.100 -0.077 0.000 0.769 326 G HN 0.274 nan 8.290 nan 0.000 0.507 327 T N 0.416 114.929 114.554 -0.067 0.000 2.928 327 T HA 0.503 4.853 4.350 0.000 0.000 0.305 327 T C 0.765 175.445 174.700 -0.032 0.000 1.035 327 T CA 0.832 62.907 62.100 -0.041 0.000 1.145 327 T CB 1.608 70.454 68.868 -0.038 0.000 0.963 327 T HN 1.427 nan 8.240 nan 0.000 0.545 328 G N 1.753 110.546 108.800 -0.012 0.000 2.746 328 G HA2 0.651 4.611 3.960 0.000 0.000 0.297 328 G HA3 0.651 4.611 3.960 0.000 0.000 0.297 328 G C -1.693 173.241 174.900 0.057 0.000 1.426 328 G CA -0.588 44.519 45.100 0.011 0.000 0.989 328 G HN 0.813 nan 8.290 nan 0.000 0.520 329 I N 1.357 121.969 120.570 0.070 0.000 2.656 329 I HA 0.692 4.862 4.170 0.000 0.000 0.292 329 I C -1.380 174.802 176.117 0.108 0.000 1.144 329 I CA -1.263 60.096 61.300 0.098 0.000 1.038 329 I CB 1.947 39.989 38.000 0.071 0.000 1.244 329 I HN 0.395 nan 8.210 nan 0.000 0.420 330 I N 6.732 127.381 120.570 0.132 0.000 2.582 330 I HA 0.374 4.544 4.170 0.000 0.000 0.292 330 I C -0.683 175.525 176.117 0.152 0.000 1.066 330 I CA -0.764 60.620 61.300 0.139 0.000 1.053 330 I CB 2.128 40.207 38.000 0.133 0.000 1.241 330 I HN 0.440 nan 8.210 nan 0.000 0.421 331 K N 5.586 126.091 120.400 0.175 0.000 2.276 331 K HA 0.351 4.671 4.320 0.000 0.000 0.285 331 K C -1.620 175.125 176.600 0.241 0.000 1.062 331 K CA -0.233 56.159 56.287 0.175 0.000 0.918 331 K CB 0.765 33.364 32.500 0.164 0.000 1.055 331 K HN 0.481 nan 8.250 nan 0.000 0.477 332 F N 8.207 128.167 119.950 0.017 0.000 2.646 332 F HA 0.209 4.736 4.527 -0.000 0.000 0.364 332 F C 0.025 175.788 175.800 -0.061 0.000 1.137 332 F CA -0.525 57.465 58.000 -0.017 0.000 1.085 332 F CB 0.281 39.273 39.000 -0.014 0.000 1.331 332 F HN 0.737 nan 8.300 nan 0.000 0.472 333 M N 1.998 121.311 119.600 -0.479 0.000 7.319 333 M HA -0.420 4.060 4.480 0.000 0.000 0.298 333 M C 0.629 176.785 176.300 -0.241 0.000 0.480 333 M CA 2.147 57.120 55.300 -0.545 0.000 1.311 333 M CB -1.677 30.304 32.600 -1.030 0.000 0.421 333 M HN 0.603 nan 8.290 nan 0.000 0.605 334 N N 0.642 119.241 118.700 -0.169 0.000 2.336 334 N HA 0.434 5.174 4.740 0.000 0.000 0.189 334 N C -0.102 175.414 175.510 0.009 0.000 1.113 334 N CA -0.153 52.881 53.050 -0.027 0.000 0.858 334 N CB 0.281 38.796 38.487 0.046 0.000 0.970 334 N HN 0.221 nan 8.380 nan 0.000 0.471 335 L N 0.356 121.591 121.223 0.020 0.000 2.331 335 L HA 0.398 4.738 4.340 0.000 0.000 0.275 335 L C -0.134 176.791 176.870 0.092 0.000 1.022 335 L CA -0.555 54.332 54.840 0.078 0.000 0.812 335 L CB 1.892 44.034 42.059 0.139 0.000 1.257 335 L HN -0.059 nan 8.230 nan 0.000 0.435 336 T N 3.760 118.360 114.554 0.076 0.000 2.771 336 T HA 0.562 4.912 4.350 0.000 0.000 0.281 336 T C -0.298 174.448 174.700 0.077 0.000 0.982 336 T CA -0.403 61.745 62.100 0.080 0.000 0.978 336 T CB 0.810 69.712 68.868 0.058 0.000 0.930 336 T HN 0.255 nan 8.240 nan 0.000 0.447 337 L N 2.874 124.150 121.223 0.088 0.000 2.305 337 L HA 0.835 5.175 4.340 0.000 0.000 0.284 337 L C 0.047 177.039 176.870 0.204 0.000 1.013 337 L CA -0.943 53.935 54.840 0.062 0.000 0.819 337 L CB 1.245 43.258 42.059 -0.077 0.000 1.227 337 L HN 0.676 nan 8.230 nan 0.000 0.417 338 A N 3.694 126.672 122.820 0.264 0.000 2.435 338 A HA 0.991 5.311 4.320 0.000 0.000 0.304 338 A C -0.913 176.834 177.584 0.271 0.000 1.064 338 A CA -0.737 51.444 52.037 0.240 0.000 0.727 338 A CB 2.039 21.118 19.000 0.132 0.000 1.284 338 A HN 0.831 nan 8.150 nan 0.000 0.415 339 R N -0.354 120.214 120.500 0.115 0.000 2.707 339 R HA 0.902 5.242 4.340 0.000 0.000 0.272 339 R C -0.815 175.472 176.300 -0.023 0.000 1.011 339 R CA -0.196 55.897 56.100 -0.011 0.000 0.893 339 R CB 1.430 31.558 30.300 -0.286 0.000 1.233 339 R HN 0.778 nan 8.270 nan 0.000 0.464 340 T N -0.153 114.387 114.554 -0.023 0.000 2.840 340 T HA 0.626 4.976 4.350 0.000 0.000 0.317 340 T C 0.064 174.764 174.700 0.000 0.000 1.401 340 T CA 0.476 62.568 62.100 -0.013 0.000 1.028 340 T CB 1.014 69.882 68.868 0.000 0.000 1.317 340 T HN 1.541 nan 8.240 nan 0.000 0.495 341 G N 1.916 110.733 108.800 0.028 0.000 2.552 341 G HA2 -0.177 3.783 3.960 0.000 0.000 0.265 341 G HA3 -0.177 3.783 3.960 0.000 0.000 0.265 341 G C -0.673 174.254 174.900 0.045 0.000 1.234 341 G CA 0.045 45.194 45.100 0.082 0.000 0.944 341 G HN 0.983 nan 8.290 nan 0.000 0.568 342 L N 1.877 123.083 121.223 -0.028 0.000 2.350 342 L HA 0.434 4.774 4.340 0.000 0.000 0.275 342 L C 0.804 177.591 176.870 -0.140 0.000 1.099 342 L CA -0.696 54.072 54.840 -0.120 0.000 0.808 342 L CB 1.124 43.073 42.059 -0.184 0.000 1.149 342 L HN 0.894 nan 8.230 nan 0.000 0.442 343 N N 0.850 119.454 118.700 -0.159 0.000 2.476 343 N HA 0.123 4.863 4.740 0.000 0.000 0.287 343 N C 0.395 175.754 175.510 -0.251 0.000 1.262 343 N CA -0.632 52.320 53.050 -0.164 0.000 0.980 343 N CB 0.492 38.902 38.487 -0.128 0.000 1.163 343 N HN 0.503 nan 8.380 nan 0.000 0.592 344 E N -0.522 119.542 120.200 -0.227 0.000 2.106 344 E HA -0.205 4.145 4.350 0.000 0.000 0.192 344 E C 1.318 177.783 176.600 -0.224 0.000 0.984 344 E CA 0.972 57.184 56.400 -0.314 0.000 0.806 344 E CB -0.066 29.585 29.700 -0.081 0.000 0.750 344 E HN 0.665 nan 8.360 nan 0.000 0.458 345 K N 1.307 121.630 120.400 -0.128 0.000 2.097 345 K HA -0.201 4.119 4.320 0.000 0.000 0.206 345 K C 1.831 178.350 176.600 -0.135 0.000 1.049 345 K CA 1.424 57.652 56.287 -0.098 0.000 0.933 345 K CB 0.110 32.574 32.500 -0.059 0.000 0.717 345 K HN 0.061 nan 8.250 nan 0.000 0.442 346 E N -0.005 120.096 120.200 -0.164 0.000 2.047 346 E HA -0.171 4.179 4.350 0.000 0.000 0.191 346 E C 2.017 178.492 176.600 -0.209 0.000 0.987 346 E CA 1.066 57.360 56.400 -0.177 0.000 0.799 346 E CB -0.136 29.453 29.700 -0.186 0.000 0.752 346 E HN 0.431 nan 8.360 nan 0.000 0.449 347 A N 1.754 124.398 122.820 -0.294 0.000 1.883 347 A HA -0.255 4.065 4.320 0.000 0.000 0.217 347 A C 1.969 179.445 177.584 -0.180 0.000 1.186 347 A CA 1.660 53.508 52.037 -0.315 0.000 0.624 347 A CB -0.368 18.206 19.000 -0.709 0.000 0.822 347 A HN 0.048 nan 8.150 nan 0.000 0.444 348 K N -0.974 119.332 120.400 -0.157 0.000 2.032 348 K HA -0.135 4.185 4.320 0.000 0.000 0.209 348 K C 2.110 178.535 176.600 -0.292 0.000 1.048 348 K CA 1.271 57.487 56.287 -0.119 0.000 0.927 348 K CB -0.560 31.904 32.500 -0.060 0.000 0.712 348 K HN 0.481 nan 8.250 nan 0.000 0.441 349 G N 0.937 109.611 108.800 -0.210 0.000 2.448 349 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 349 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 349 G C 1.344 176.160 174.900 -0.140 0.000 1.127 349 G CA 0.537 45.528 45.100 -0.182 0.000 0.766 349 G HN 0.127 nan 8.290 nan 0.000 0.552 350 L N -1.186 119.962 121.223 -0.124 0.000 2.558 350 L HA 0.237 4.577 4.340 0.000 0.000 0.225 350 L C 0.842 177.759 176.870 0.078 0.000 1.128 350 L CA 0.052 54.878 54.840 -0.023 0.000 0.868 350 L CB -0.136 41.887 42.059 -0.060 0.000 1.006 350 L HN 0.365 nan 8.230 nan 0.000 0.454 351 H N -1.374 117.698 119.070 0.004 0.000 2.820 351 H HA -0.159 4.397 4.556 0.000 0.000 0.295 351 H C -0.038 175.307 175.328 0.028 0.000 1.187 351 H CA 0.306 56.367 56.048 0.021 0.000 1.144 351 H CB -1.948 27.819 29.762 0.009 0.000 1.354 351 H HN 0.221 nan 8.280 nan 0.000 0.395 352 I N 2.646 123.270 120.570 0.089 0.000 2.352 352 I HA 0.169 4.339 4.170 0.000 0.000 0.290 352 I C -1.671 174.531 176.117 0.141 0.000 1.036 352 I CA -1.826 59.526 61.300 0.086 0.000 1.336 352 I CB 0.897 38.919 38.000 0.037 0.000 1.407 352 I HN -0.052 nan 8.210 nan 0.000 0.497 353 P HA 0.103 nan 4.420 nan 0.000 0.276 353 P C -1.449 175.873 177.300 0.036 0.000 1.253 353 P CA 0.227 63.345 63.100 0.031 0.000 0.766 353 P CB 0.228 31.925 31.700 -0.004 0.000 0.845 354 Y N 0.477 120.700 120.300 -0.129 0.000 2.588 354 Y HA 0.741 5.291 4.550 0.000 0.000 0.343 354 Y C -0.864 174.856 175.900 -0.300 0.000 1.065 354 Y CA -1.347 56.624 58.100 -0.216 0.000 1.038 354 Y CB 1.794 40.154 38.460 -0.168 0.000 1.297 354 Y HN 0.155 nan 8.280 nan 0.000 0.467 355 K N 0.685 120.779 120.400 -0.509 0.000 2.395 355 K HA 0.718 5.038 4.320 0.000 0.000 0.245 355 K C -1.154 175.253 176.600 -0.321 0.000 1.017 355 K CA -0.980 54.969 56.287 -0.564 0.000 0.852 355 K CB 2.436 34.517 32.500 -0.699 0.000 1.311 355 K HN 0.920 nan 8.250 nan 0.000 0.452 356 T N -2.266 112.258 114.554 -0.050 0.000 2.907 356 T HA 0.688 5.038 4.350 0.000 0.000 0.292 356 T C -0.624 174.213 174.700 0.228 0.000 1.043 356 T CA -0.821 61.367 62.100 0.146 0.000 1.003 356 T CB 1.290 70.251 68.868 0.155 0.000 1.084 356 T HN 0.330 nan 8.240 nan 0.000 0.483 357 V N -0.631 119.429 119.914 0.243 0.000 2.638 357 V HA 0.793 4.913 4.120 0.000 0.000 0.306 357 V C -0.654 175.517 176.094 0.130 0.000 1.052 357 V CA -1.017 61.386 62.300 0.171 0.000 0.885 357 V CB 1.581 33.485 31.823 0.135 0.000 0.999 357 V HN 1.188 nan 8.190 nan 0.000 0.424 358 K N 2.803 123.270 120.400 0.111 0.000 2.397 358 K HA 0.826 5.146 4.320 0.000 0.000 0.253 358 K C -1.882 174.781 176.600 0.106 0.000 0.932 358 K CA -0.632 55.727 56.287 0.118 0.000 0.795 358 K CB 2.454 35.032 32.500 0.131 0.000 1.159 358 K HN 0.696 nan 8.250 nan 0.000 0.424 359 V N 3.286 123.265 119.914 0.108 0.000 2.487 359 V HA 0.226 4.346 4.120 0.000 0.000 0.298 359 V C -1.109 175.052 176.094 0.112 0.000 1.028 359 V CA -0.939 61.413 62.300 0.085 0.000 0.860 359 V CB 1.857 33.706 31.823 0.043 0.000 0.991 359 V HN 0.760 nan 8.190 nan 0.000 0.427 360 D N 2.922 123.395 120.400 0.121 0.000 2.396 360 D HA 0.583 5.223 4.640 0.000 0.000 0.225 360 D C 0.021 176.311 176.300 -0.016 0.000 1.121 360 D CA 0.495 54.565 54.000 0.116 0.000 0.853 360 D CB 1.735 42.675 40.800 0.234 0.000 1.043 360 D HN 0.520 nan 8.370 nan 0.000 0.500 361 S N 0.863 116.485 115.700 -0.129 0.000 2.900 361 S HA 0.776 5.246 4.470 0.000 0.000 0.320 361 S C -0.694 173.804 174.600 -0.169 0.000 1.130 361 S CA -0.545 57.592 58.200 -0.106 0.000 0.863 361 S CB 1.090 64.250 63.200 -0.067 0.000 1.295 361 S HN 0.416 nan 8.310 nan 0.000 0.596 362 T N 0.436 114.922 114.554 -0.113 0.000 2.932 362 T HA 0.406 4.756 4.350 0.000 0.000 0.289 362 T C 0.806 175.452 174.700 -0.090 0.000 1.039 362 T CA -0.674 61.356 62.100 -0.116 0.000 1.024 362 T CB 1.119 69.941 68.868 -0.077 0.000 1.090 362 T HN 0.639 nan 8.240 nan 0.000 0.496 363 N N 1.204 119.853 118.700 -0.085 0.000 2.396 363 N HA -0.005 4.735 4.740 0.000 0.000 0.180 363 N C 0.719 176.211 175.510 -0.031 0.000 1.028 363 N CA 0.816 53.834 53.050 -0.053 0.000 0.893 363 N CB -0.506 37.952 38.487 -0.048 0.000 0.967 363 N HN 0.944 nan 8.380 nan 0.000 0.440 364 M N -3.321 116.251 119.600 -0.045 0.000 2.843 364 M HA 0.687 5.167 4.480 0.000 0.000 0.273 364 M C -1.199 175.055 176.300 -0.076 0.000 1.286 364 M CA -1.188 54.080 55.300 -0.053 0.000 0.807 364 M CB 1.584 34.115 32.600 -0.116 0.000 1.684 364 M HN -0.160 nan 8.290 nan 0.000 0.458 365 A N 1.010 123.762 122.820 -0.114 0.000 2.583 365 A HA 0.319 4.640 4.320 0.000 0.000 0.249 365 A C 1.260 178.684 177.584 -0.267 0.000 1.035 365 A CA 0.775 52.668 52.037 -0.239 0.000 0.777 365 A CB -1.011 17.673 19.000 -0.527 0.000 0.942 365 A HN 1.132 nan 8.150 nan 0.000 0.516 366 G N 1.880 110.604 108.800 -0.127 0.000 2.475 366 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 366 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 366 G C 1.090 175.995 174.900 0.009 0.000 1.125 366 G CA 1.652 46.733 45.100 -0.031 0.000 0.755 366 G HN 1.178 nan 8.290 nan 0.000 0.565 367 Y N -1.599 118.755 120.300 0.091 0.000 2.544 367 Y HA 0.411 4.961 4.550 0.000 0.000 0.286 367 Y C 0.918 176.873 175.900 0.091 0.000 1.141 367 Y CA -1.688 56.458 58.100 0.077 0.000 1.299 367 Y CB -0.609 37.896 38.460 0.075 0.000 1.030 367 Y HN 0.102 nan 8.280 nan 0.000 0.543 368 Y N 3.976 124.062 120.300 -0.357 0.000 2.359 368 Y HA 0.388 4.938 4.550 0.000 0.000 0.330 368 Y C -2.225 173.620 175.900 -0.091 0.000 1.143 368 Y CA -3.355 54.625 58.100 -0.200 0.000 1.318 368 Y CB 0.531 38.793 38.460 -0.329 0.000 1.234 368 Y HN -0.042 nan 8.280 nan 0.000 0.522 369 P HA -0.052 nan 4.420 nan 0.000 0.264 369 P C -0.698 176.512 177.300 -0.150 0.000 1.183 369 P CA 0.717 63.630 63.100 -0.312 0.000 0.763 369 P CB 0.319 31.766 31.700 -0.421 0.000 0.807 370 N N -0.939 117.718 118.700 -0.073 0.000 2.714 370 N HA -0.220 4.520 4.740 0.000 0.000 0.250 370 N C -0.126 175.386 175.510 0.004 0.000 1.117 370 N CA 0.789 53.823 53.050 -0.028 0.000 0.719 370 N CB -1.504 36.966 38.487 -0.027 0.000 1.081 370 N HN 0.585 nan 8.380 nan 0.000 0.557 371 A N 0.606 123.433 122.820 0.012 0.000 2.520 371 A HA 0.247 4.567 4.320 0.000 0.000 0.245 371 A C 0.713 178.280 177.584 -0.028 0.000 1.072 371 A CA 0.439 52.476 52.037 -0.000 0.000 0.761 371 A CB 0.591 19.585 19.000 -0.010 0.000 1.004 371 A HN 0.138 nan 8.150 nan 0.000 0.499 372 K N 2.689 123.062 120.400 -0.046 0.000 2.267 372 K HA 0.484 4.804 4.320 0.000 0.000 0.246 372 K C -2.956 173.568 176.600 -0.126 0.000 0.954 372 K CA -2.097 54.151 56.287 -0.065 0.000 0.824 372 K CB 1.318 33.788 32.500 -0.051 0.000 1.167 372 K HN 0.321 nan 8.250 nan 0.000 0.431 373 P HA 0.055 nan 4.420 nan 0.000 0.266 373 P C -0.857 176.134 177.300 -0.515 0.000 1.195 373 P CA -0.212 62.663 63.100 -0.376 0.000 0.768 373 P CB 0.384 31.850 31.700 -0.390 0.000 0.838 374 L N 4.448 125.286 121.223 -0.640 0.000 2.439 374 L HA 0.443 4.783 4.340 0.000 0.000 0.270 374 L C -1.670 174.854 176.870 -0.577 0.000 0.972 374 L CA -0.545 53.995 54.840 -0.499 0.000 0.836 374 L CB 0.980 42.907 42.059 -0.220 0.000 1.255 374 L HN 0.250 nan 8.230 nan 0.000 0.404 375 Y N 5.693 125.897 120.300 -0.159 0.000 2.331 375 Y HA 0.677 5.227 4.550 0.000 0.000 0.338 375 Y C -0.445 175.428 175.900 -0.044 0.000 0.976 375 Y CA -0.606 57.401 58.100 -0.154 0.000 1.137 375 Y CB 1.680 39.874 38.460 -0.443 0.000 1.172 375 Y HN 0.528 nan 8.280 nan 0.000 0.478 376 L N 4.555 125.858 121.223 0.134 0.000 2.410 376 L HA 0.624 4.964 4.340 0.000 0.000 0.270 376 L C -1.273 175.674 176.870 0.128 0.000 0.983 376 L CA -0.661 54.244 54.840 0.109 0.000 0.822 376 L CB 1.774 43.869 42.059 0.060 0.000 1.285 376 L HN 0.633 nan 8.230 nan 0.000 0.409 377 K N 5.315 125.793 120.400 0.131 0.000 2.427 377 K HA 0.683 5.003 4.320 0.000 0.000 0.252 377 K C -2.009 174.658 176.600 0.112 0.000 0.931 377 K CA -0.614 55.750 56.287 0.129 0.000 0.793 377 K CB 1.613 34.200 32.500 0.145 0.000 1.211 377 K HN 0.644 nan 8.250 nan 0.000 0.426 378 L N 4.314 125.609 121.223 0.121 0.000 2.354 378 L HA 0.543 4.883 4.340 0.000 0.000 0.269 378 L C -1.106 175.875 176.870 0.184 0.000 1.005 378 L CA -1.337 53.580 54.840 0.129 0.000 0.819 378 L CB 1.679 43.804 42.059 0.109 0.000 1.311 378 L HN 0.493 nan 8.230 nan 0.000 0.423 379 L N 2.841 124.155 121.223 0.152 0.000 2.334 379 L HA 0.588 4.928 4.340 0.000 0.000 0.276 379 L C -0.872 176.127 176.870 0.214 0.000 1.014 379 L CA -0.313 54.611 54.840 0.139 0.000 0.815 379 L CB 1.548 43.594 42.059 -0.021 0.000 1.268 379 L HN 0.430 nan 8.230 nan 0.000 0.428 380 Y N -0.451 119.897 120.300 0.080 0.000 2.571 380 Y HA 0.665 5.215 4.550 0.000 0.000 0.341 380 Y C -0.588 175.362 175.900 0.084 0.000 1.076 380 Y CA -1.497 56.630 58.100 0.046 0.000 1.029 380 Y CB 1.154 39.608 38.460 -0.009 0.000 1.308 380 Y HN 0.353 nan 8.280 nan 0.000 0.461 381 R N 1.564 122.142 120.500 0.130 0.000 2.522 381 R HA 0.120 4.460 4.340 0.000 0.000 0.284 381 R C 0.918 177.248 176.300 0.051 0.000 1.032 381 R CA 0.652 56.790 56.100 0.064 0.000 1.049 381 R CB 0.909 31.260 30.300 0.084 0.000 0.956 381 R HN 1.032 nan 8.270 nan 0.000 0.422 382 S N 1.429 117.100 115.700 -0.048 0.000 2.447 382 S HA -0.153 4.317 4.470 0.000 0.000 0.233 382 S C 1.061 175.696 174.600 0.057 0.000 1.006 382 S CA 1.277 59.459 58.200 -0.031 0.000 0.957 382 S CB -0.070 63.067 63.200 -0.104 0.000 0.773 382 S HN 0.736 nan 8.310 nan 0.000 0.507 383 D N 2.432 122.863 120.400 0.053 0.000 2.232 383 D HA -0.075 4.565 4.640 0.000 0.000 0.220 383 D C 2.058 178.406 176.300 0.079 0.000 0.982 383 D CA 1.832 55.867 54.000 0.057 0.000 0.892 383 D CB -1.415 39.408 40.800 0.038 0.000 1.040 383 D HN 0.542 nan 8.370 nan 0.000 0.463 384 T N -3.165 111.437 114.554 0.081 0.000 3.081 384 T HA 0.133 4.483 4.350 0.000 0.000 0.255 384 T C 0.703 175.469 174.700 0.111 0.000 1.113 384 T CA 0.088 62.237 62.100 0.083 0.000 1.082 384 T CB -0.092 68.814 68.868 0.063 0.000 0.939 384 T HN 0.049 nan 8.240 nan 0.000 0.506 385 K N 0.163 120.662 120.400 0.164 0.000 3.407 385 K HA -0.201 4.119 4.320 0.000 0.000 0.312 385 K C 0.225 176.909 176.600 0.141 0.000 1.302 385 K CA 0.732 57.145 56.287 0.209 0.000 0.931 385 K CB -2.158 30.424 32.500 0.136 0.000 1.257 385 K HN 0.765 nan 8.250 nan 0.000 0.454 386 Q N 1.170 121.040 119.800 0.117 0.000 2.283 386 Q HA 0.087 4.427 4.340 0.000 0.000 0.301 386 Q C -0.177 175.889 176.000 0.109 0.000 1.063 386 Q CA -0.027 55.826 55.803 0.084 0.000 0.952 386 Q CB 0.374 29.149 28.738 0.061 0.000 1.166 386 Q HN 0.235 nan 8.270 nan 0.000 0.381 387 L N 4.950 126.219 121.223 0.076 0.000 2.455 387 L HA -0.016 4.325 4.340 0.000 0.000 0.272 387 L C 0.129 177.041 176.870 0.071 0.000 1.174 387 L CA 0.906 55.796 54.840 0.084 0.000 0.869 387 L CB 0.535 42.622 42.059 0.046 0.000 1.130 387 L HN 0.855 nan 8.230 nan 0.000 0.474 388 L N 3.948 125.215 121.223 0.073 0.000 2.577 388 L HA 0.520 4.860 4.340 0.000 0.000 0.225 388 L C 0.843 177.721 176.870 0.013 0.000 1.053 388 L CA 0.342 55.199 54.840 0.028 0.000 0.866 388 L CB 0.176 42.233 42.059 -0.004 0.000 1.132 388 L HN 0.797 nan 8.230 nan 0.000 0.486 389 G N -1.028 107.786 108.800 0.023 0.000 2.466 389 G HA2 0.519 4.479 3.960 0.000 0.000 0.291 389 G HA3 0.519 4.479 3.960 0.000 0.000 0.291 389 G C -1.707 173.211 174.900 0.030 0.000 1.460 389 G CA 0.024 45.130 45.100 0.011 0.000 0.791 389 G HN 0.033 nan 8.290 nan 0.000 0.505 390 G N -1.129 107.687 108.800 0.028 0.000 2.696 390 G HA2 0.661 4.621 3.960 0.000 0.000 0.295 390 G HA3 0.661 4.621 3.960 0.000 0.000 0.295 390 G C -1.446 173.491 174.900 0.060 0.000 1.398 390 G CA -0.500 44.631 45.100 0.052 0.000 0.920 390 G HN 0.576 nan 8.290 nan 0.000 0.492 391 Q N -0.244 119.619 119.800 0.106 0.000 2.285 391 Q HA 0.583 4.923 4.340 0.000 0.000 0.269 391 Q C -1.114 175.000 176.000 0.190 0.000 1.030 391 Q CA -0.751 55.161 55.803 0.183 0.000 0.788 391 Q CB 3.245 32.130 28.738 0.245 0.000 1.266 391 Q HN 0.426 nan 8.270 nan 0.000 0.438 392 V N 3.625 123.656 119.914 0.196 0.000 2.588 392 V HA 0.638 4.758 4.120 0.000 0.000 0.304 392 V C -0.556 175.615 176.094 0.128 0.000 1.042 392 V CA -0.609 61.774 62.300 0.138 0.000 0.877 392 V CB 1.802 33.680 31.823 0.091 0.000 0.996 392 V HN 0.679 nan 8.190 nan 0.000 0.425 393 I N 2.972 123.597 120.570 0.092 0.000 2.569 393 I HA 0.891 5.061 4.170 0.000 0.000 0.290 393 I C 0.310 176.456 176.117 0.048 0.000 1.088 393 I CA -0.186 61.150 61.300 0.059 0.000 1.047 393 I CB 2.337 40.356 38.000 0.032 0.000 1.237 393 I HN 0.899 nan 8.210 nan 0.000 0.421 394 G N 3.703 112.524 108.800 0.034 0.000 2.322 394 G HA2 0.182 4.142 3.960 0.000 0.000 0.295 394 G HA3 0.182 4.142 3.960 0.000 0.000 0.295 394 G C -0.412 174.495 174.900 0.011 0.000 1.369 394 G CA -0.505 44.592 45.100 -0.005 0.000 0.821 394 G HN 0.571 nan 8.290 nan 0.000 0.536 395 E N -0.377 119.819 120.200 -0.005 0.000 2.112 395 E HA 0.143 4.493 4.350 0.000 0.000 0.190 395 E C 0.298 176.899 176.600 0.001 0.000 0.979 395 E CA 0.936 57.339 56.400 0.005 0.000 0.814 395 E CB 0.343 30.044 29.700 0.001 0.000 0.762 395 E HN 0.386 nan 8.360 nan 0.000 0.460 396 E N -1.961 118.232 120.200 -0.011 0.000 2.383 396 E HA 0.415 4.765 4.350 0.000 0.000 0.275 396 E C -0.423 176.173 176.600 -0.006 0.000 0.918 396 E CA 0.191 56.588 56.400 -0.005 0.000 0.764 396 E CB 2.107 31.804 29.700 -0.006 0.000 1.252 396 E HN 0.089 nan 8.360 nan 0.000 0.449 397 G N 0.671 109.475 108.800 0.008 0.000 2.153 397 G HA2 -0.278 3.682 3.960 0.000 0.000 0.252 397 G HA3 -0.278 3.682 3.960 0.000 0.000 0.252 397 G C 0.800 175.707 174.900 0.012 0.000 0.994 397 G CA 0.532 45.640 45.100 0.013 0.000 0.698 397 G HN 0.351 nan 8.290 nan 0.000 0.521 398 V N 1.445 121.368 119.914 0.015 0.000 2.407 398 V HA -0.090 4.030 4.120 0.000 0.000 0.245 398 V C 2.823 178.937 176.094 0.033 0.000 1.041 398 V CA 2.519 64.835 62.300 0.027 0.000 1.040 398 V CB -0.340 31.506 31.823 0.037 0.000 0.671 398 V HN 0.671 nan 8.190 nan 0.000 0.455 399 D N 1.063 121.480 120.400 0.029 0.000 2.123 399 D HA -0.289 4.351 4.640 0.000 0.000 0.196 399 D C 1.969 178.279 176.300 0.016 0.000 0.992 399 D CA 1.721 55.736 54.000 0.024 0.000 0.833 399 D CB -0.423 40.387 40.800 0.016 0.000 0.954 399 D HN 0.463 nan 8.370 nan 0.000 0.455 400 K N 0.393 120.801 120.400 0.014 0.000 2.032 400 K HA -0.176 4.144 4.320 0.000 0.000 0.209 400 K C 2.255 178.863 176.600 0.014 0.000 1.048 400 K CA 1.145 57.438 56.287 0.010 0.000 0.927 400 K CB 0.105 32.613 32.500 0.013 0.000 0.712 400 K HN -0.123 nan 8.250 nan 0.000 0.441 401 R N 0.474 120.987 120.500 0.022 0.000 2.092 401 R HA -0.020 4.320 4.340 0.000 0.000 0.231 401 R C 2.146 178.464 176.300 0.030 0.000 1.119 401 R CA 0.944 57.060 56.100 0.027 0.000 0.970 401 R CB -0.625 29.693 30.300 0.030 0.000 0.864 401 R HN 0.284 nan 8.270 nan 0.000 0.440 402 I N 0.794 121.384 120.570 0.033 0.000 2.353 402 I HA -0.188 3.982 4.170 0.000 0.000 0.248 402 I C 0.932 177.060 176.117 0.019 0.000 1.119 402 I CA 1.475 62.796 61.300 0.034 0.000 1.417 402 I CB -0.170 37.858 38.000 0.046 0.000 1.078 402 I HN 0.067 nan 8.210 nan 0.000 0.421 403 D N -0.352 120.054 120.400 0.009 0.000 2.117 403 D HA -0.141 4.499 4.640 0.000 0.000 0.197 403 D C 2.417 178.716 176.300 -0.002 0.000 0.987 403 D CA 1.289 55.285 54.000 -0.006 0.000 0.829 403 D CB -0.296 40.495 40.800 -0.015 0.000 0.961 403 D HN 0.195 nan 8.370 nan 0.000 0.460 404 V N 0.888 120.806 119.914 0.007 0.000 2.343 404 V HA -0.200 3.920 4.120 0.000 0.000 0.247 404 V C 2.431 178.540 176.094 0.023 0.000 1.051 404 V CA 1.082 63.390 62.300 0.013 0.000 1.036 404 V CB -0.350 31.484 31.823 0.018 0.000 0.654 404 V HN 0.202 nan 8.190 nan 0.000 0.451 405 I N 0.498 121.084 120.570 0.027 0.000 2.226 405 I HA -0.250 3.920 4.170 0.000 0.000 0.245 405 I C 2.649 178.788 176.117 0.036 0.000 1.100 405 I CA 1.489 62.809 61.300 0.033 0.000 1.374 405 I CB -0.588 37.434 38.000 0.036 0.000 1.057 405 I HN 0.287 nan 8.210 nan 0.000 0.413 406 A N 0.701 123.536 122.820 0.026 0.000 1.902 406 A HA -0.206 4.115 4.320 0.000 0.000 0.217 406 A C 2.366 179.983 177.584 0.054 0.000 1.181 406 A CA 1.442 53.495 52.037 0.027 0.000 0.623 406 A CB -0.447 18.550 19.000 -0.005 0.000 0.818 406 A HN 0.269 nan 8.150 nan 0.000 0.443 407 M N -0.362 119.258 119.600 0.033 0.000 2.108 407 M HA -0.156 4.324 4.480 0.000 0.000 0.261 407 M C 2.496 178.862 176.300 0.110 0.000 1.066 407 M CA 1.669 57.003 55.300 0.056 0.000 1.107 407 M CB -1.461 31.149 32.600 0.017 0.000 1.356 407 M HN 0.508 nan 8.290 nan 0.000 0.406 408 A N 0.366 123.231 122.820 0.075 0.000 1.898 408 A HA -0.097 4.223 4.320 0.000 0.000 0.216 408 A C 2.285 179.913 177.584 0.074 0.000 1.181 408 A CA 1.148 53.226 52.037 0.068 0.000 0.620 408 A CB -0.850 18.178 19.000 0.046 0.000 0.819 408 A HN 0.462 nan 8.150 nan 0.000 0.442 409 L N -2.073 119.195 121.223 0.076 0.000 2.017 409 L HA -0.177 4.163 4.340 0.000 0.000 0.208 409 L C 2.497 179.413 176.870 0.075 0.000 1.073 409 L CA 1.743 56.622 54.840 0.065 0.000 0.745 409 L CB -0.643 41.450 42.059 0.058 0.000 0.894 409 L HN 0.487 nan 8.230 nan 0.000 0.432 410 F N 1.137 121.071 119.950 -0.027 0.000 2.161 410 F HA -0.214 4.314 4.527 0.000 0.000 0.300 410 F C 2.149 177.936 175.800 -0.020 0.000 1.089 410 F CA 1.543 59.522 58.000 -0.036 0.000 1.282 410 F CB -0.170 38.804 39.000 -0.043 0.000 1.010 410 F HN 0.129 nan 8.300 nan 0.000 0.485 411 N N 1.105 119.860 118.700 0.091 0.000 2.314 411 N HA -0.030 4.710 4.740 0.000 0.000 0.200 411 N C -0.257 175.238 175.510 -0.024 0.000 1.135 411 N CA 0.321 53.379 53.050 0.014 0.000 0.835 411 N CB 0.046 38.592 38.487 0.098 0.000 0.989 411 N HN 0.227 nan 8.380 nan 0.000 0.478 412 K N 0.212 120.591 120.400 -0.035 0.000 3.071 412 K HA -0.203 4.117 4.320 0.000 0.000 0.262 412 K C -0.034 176.570 176.600 0.008 0.000 0.977 412 K CA 0.694 56.970 56.287 -0.019 0.000 0.721 412 K CB -2.067 30.409 32.500 -0.039 0.000 1.293 412 K HN 0.414 nan 8.250 nan 0.000 0.475 413 M N 0.782 120.395 119.600 0.022 0.000 2.243 413 M HA 0.010 4.490 4.480 0.000 0.000 0.341 413 M C 1.147 177.462 176.300 0.026 0.000 1.130 413 M CA 0.288 55.605 55.300 0.027 0.000 1.162 413 M CB 0.963 33.583 32.600 0.033 0.000 1.497 413 M HN 0.272 nan 8.290 nan 0.000 0.456 414 S N 2.051 117.768 115.700 0.028 0.000 2.576 414 S HA 0.100 4.570 4.470 0.000 0.000 0.276 414 S C 1.036 175.620 174.600 -0.027 0.000 1.339 414 S CA -0.576 57.636 58.200 0.021 0.000 1.039 414 S CB 0.414 63.644 63.200 0.049 0.000 0.902 414 S HN 0.744 nan 8.310 nan 0.000 0.516 415 I N 3.166 123.665 120.570 -0.118 0.000 2.248 415 I HA -0.197 3.973 4.170 0.000 0.000 0.248 415 I C 1.795 177.753 176.117 -0.266 0.000 1.107 415 I CA 1.582 62.730 61.300 -0.253 0.000 1.373 415 I CB -0.184 37.515 38.000 -0.502 0.000 1.055 415 I HN 0.791 nan 8.210 nan 0.000 0.418 416 H N 0.285 119.307 119.070 -0.080 0.000 2.495 416 H HA -0.085 4.471 4.556 0.000 0.000 0.287 416 H C 1.567 176.890 175.328 -0.008 0.000 1.033 416 H CA 1.074 57.089 56.048 -0.055 0.000 1.307 416 H CB -0.269 29.459 29.762 -0.056 0.000 1.401 416 H HN 0.443 nan 8.280 nan 0.000 0.555 417 D N 0.904 121.361 120.400 0.094 0.000 2.178 417 D HA -0.106 4.534 4.640 0.000 0.000 0.201 417 D C 2.341 178.683 176.300 0.070 0.000 0.980 417 D CA 0.298 54.342 54.000 0.074 0.000 0.842 417 D CB -0.166 40.666 40.800 0.053 0.000 0.948 417 D HN 0.327 nan 8.370 nan 0.000 0.472 418 L N 0.913 122.169 121.223 0.054 0.000 2.081 418 L HA -0.209 4.131 4.340 0.000 0.000 0.212 418 L C 2.221 179.156 176.870 0.108 0.000 1.080 418 L CA 1.252 56.128 54.840 0.061 0.000 0.754 418 L CB -0.476 41.603 42.059 0.034 0.000 0.893 418 L HN 0.022 nan 8.230 nan 0.000 0.433 419 E N -0.173 120.112 120.200 0.142 0.000 2.209 419 E HA -0.212 4.138 4.350 0.000 0.000 0.196 419 E C 1.194 177.938 176.600 0.240 0.000 0.993 419 E CA 1.131 57.683 56.400 0.252 0.000 0.819 419 E CB -0.048 29.784 29.700 0.220 0.000 0.745 419 E HN 0.528 nan 8.360 nan 0.000 0.477 420 D N -0.039 120.443 120.400 0.136 0.000 2.350 420 D HA 0.017 4.657 4.640 0.000 0.000 0.213 420 D C 0.055 176.383 176.300 0.047 0.000 1.031 420 D CA 0.189 54.241 54.000 0.087 0.000 0.861 420 D CB 0.519 41.361 40.800 0.070 0.000 0.926 420 D HN -0.057 nan 8.370 nan 0.000 0.520 421 V N 1.932 121.875 119.914 0.048 0.000 2.555 421 V HA -0.003 4.117 4.120 0.000 0.000 0.286 421 V C 0.579 176.671 176.094 -0.003 0.000 1.044 421 V CA -0.470 61.844 62.300 0.024 0.000 1.026 421 V CB 1.386 33.227 31.823 0.030 0.000 0.981 421 V HN -0.081 nan 8.190 nan 0.000 0.480 422 D N 5.011 125.401 120.400 -0.016 0.000 2.608 422 D HA 0.213 4.853 4.640 0.000 0.000 0.224 422 D C 0.171 176.455 176.300 -0.027 0.000 1.123 422 D CA 0.066 54.045 54.000 -0.035 0.000 1.030 422 D CB -0.329 40.452 40.800 -0.032 0.000 1.093 422 D HN 0.423 nan 8.370 nan 0.000 0.497 423 L N 0.873 122.083 121.223 -0.023 0.000 2.472 423 L HA 0.188 4.528 4.340 0.000 0.000 0.260 423 L C 1.190 178.057 176.870 -0.006 0.000 1.209 423 L CA -0.667 54.167 54.840 -0.010 0.000 0.817 423 L CB 0.640 42.703 42.059 0.007 0.000 1.106 423 L HN 0.232 nan 8.230 nan 0.000 0.479 424 S N 0.476 116.175 115.700 -0.002 0.000 2.565 424 S HA 0.334 4.804 4.470 0.000 0.000 0.274 424 S C -0.897 173.759 174.600 0.093 0.000 1.309 424 S CA -0.490 57.712 58.200 0.003 0.000 1.043 424 S CB 0.727 63.891 63.200 -0.060 0.000 0.939 424 S HN 0.522 nan 8.310 nan 0.000 0.504 425 Y N 1.456 121.727 120.300 -0.048 0.000 2.354 425 Y HA 0.597 5.147 4.550 0.000 0.000 0.330 425 Y C -0.732 175.173 175.900 0.008 0.000 1.011 425 Y CA -0.681 57.406 58.100 -0.022 0.000 1.099 425 Y CB 0.973 39.402 38.460 -0.052 0.000 1.179 425 Y HN 1.134 nan 8.280 nan 0.000 0.442 426 A N 6.555 129.075 122.820 -0.500 0.000 2.539 426 A HA 0.625 4.945 4.320 0.000 0.000 0.296 426 A C -2.616 174.574 177.584 -0.656 0.000 1.073 426 A CA -2.030 49.574 52.037 -0.721 0.000 0.700 426 A CB 1.627 20.527 19.000 -0.167 0.000 1.296 426 A HN 0.549 nan 8.150 nan 0.000 0.405 427 P HA -0.124 nan 4.420 nan 0.000 0.216 427 P C -1.570 175.187 177.300 -0.905 0.000 1.154 427 P CA 1.913 64.703 63.100 -0.516 0.000 0.865 427 P CB -0.670 30.825 31.700 -0.342 0.000 0.789 428 P HA -0.060 nan 4.420 nan 0.000 0.242 428 P C 0.442 177.121 177.300 -1.035 0.000 1.197 428 P CA 1.264 63.532 63.100 -1.386 0.000 0.765 428 P CB -0.369 30.523 31.700 -1.348 0.000 0.936 429 Y N -3.374 116.768 120.300 -0.264 0.000 2.585 429 Y HA 0.329 4.879 4.550 0.000 0.000 0.272 429 Y C 1.156 177.024 175.900 -0.054 0.000 1.119 429 Y CA -0.294 57.727 58.100 -0.130 0.000 1.255 429 Y CB 0.370 38.762 38.460 -0.113 0.000 1.284 429 Y HN -0.129 nan 8.280 nan 0.000 0.499 430 N N -1.218 117.568 118.700 0.143 0.000 3.243 430 N HA 0.368 5.108 4.740 0.000 0.000 0.280 430 N C -1.351 174.301 175.510 0.237 0.000 1.545 430 N CA -0.287 52.870 53.050 0.179 0.000 0.854 430 N CB 1.872 40.491 38.487 0.219 0.000 1.612 430 N HN -0.131 nan 8.380 nan 0.000 0.577 431 S N -0.558 115.183 115.700 0.068 0.000 2.722 431 S HA 0.292 4.763 4.470 0.000 0.000 0.292 431 S C 1.254 175.494 174.600 -0.599 0.000 1.135 431 S CA -0.557 57.544 58.200 -0.165 0.000 1.003 431 S CB 1.755 64.907 63.200 -0.080 0.000 1.067 431 S HN 0.369 nan 8.310 nan 0.000 0.546 432 V N 0.324 119.600 119.914 -1.062 0.000 2.469 432 V HA -0.065 4.055 4.120 0.000 0.000 0.251 432 V C -0.464 175.292 176.094 -0.562 0.000 1.064 432 V CA 1.414 63.070 62.300 -1.074 0.000 1.066 432 V CB -0.114 31.241 31.823 -0.780 0.000 0.667 432 V HN 0.714 nan 8.190 nan 0.000 0.461 433 W N 0.818 121.970 121.300 -0.247 0.000 2.429 433 W HA 0.385 5.045 4.660 0.000 0.000 0.314 433 W C 0.064 176.522 176.519 -0.103 0.000 1.062 433 W CA -0.717 56.552 57.345 -0.127 0.000 1.211 433 W CB 0.457 29.866 29.460 -0.085 0.000 1.305 433 W HN -0.000 nan 8.180 nan 0.000 0.476 434 D N 4.247 124.733 120.400 0.143 0.000 2.423 434 D HA -0.015 4.625 4.640 0.000 0.000 0.238 434 D C -1.314 175.045 176.300 0.099 0.000 1.142 434 D CA -0.962 53.093 54.000 0.093 0.000 0.884 434 D CB 1.771 42.616 40.800 0.075 0.000 1.199 434 D HN 0.053 nan 8.370 nan 0.000 0.438 435 P HA -0.160 nan 4.420 nan 0.000 0.217 435 P C 1.527 178.850 177.300 0.038 0.000 1.151 435 P CA 1.203 64.323 63.100 0.033 0.000 0.849 435 P CB 0.143 31.849 31.700 0.009 0.000 0.787 436 I N -1.145 119.453 120.570 0.047 0.000 2.286 436 I HA -0.278 3.892 4.170 0.000 0.000 0.248 436 I C 2.429 178.572 176.117 0.044 0.000 1.115 436 I CA 1.574 62.899 61.300 0.042 0.000 1.392 436 I CB -0.589 37.438 38.000 0.044 0.000 1.065 436 I HN 0.023 nan 8.210 nan 0.000 0.418 437 Q N 0.114 119.968 119.800 0.090 0.000 2.123 437 Q HA -0.206 4.134 4.340 0.000 0.000 0.199 437 Q C 2.234 178.251 176.000 0.029 0.000 0.966 437 Q CA 1.098 56.977 55.803 0.128 0.000 0.845 437 Q CB -0.086 28.851 28.738 0.330 0.000 0.907 437 Q HN 0.555 nan 8.270 nan 0.000 0.439 438 Q N 0.432 120.241 119.800 0.014 0.000 2.061 438 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 438 Q C 2.147 178.107 176.000 -0.067 0.000 0.984 438 Q CA 1.525 57.283 55.803 -0.075 0.000 0.846 438 Q CB -0.266 28.453 28.738 -0.032 0.000 0.902 438 Q HN 0.383 nan 8.270 nan 0.000 0.421 439 A N 1.121 123.925 122.820 -0.026 0.000 1.877 439 A HA -0.125 4.195 4.320 0.000 0.000 0.216 439 A C 2.339 179.881 177.584 -0.069 0.000 1.186 439 A CA 1.579 53.602 52.037 -0.023 0.000 0.620 439 A CB -0.950 18.055 19.000 0.008 0.000 0.822 439 A HN 0.404 nan 8.150 nan 0.000 0.443 440 A N -0.099 122.670 122.820 -0.084 0.000 1.908 440 A HA -0.217 4.103 4.320 0.000 0.000 0.218 440 A C 2.220 179.739 177.584 -0.109 0.000 1.181 440 A CA 1.709 53.652 52.037 -0.157 0.000 0.627 440 A CB -0.517 18.427 19.000 -0.093 0.000 0.818 440 A HN 0.562 nan 8.150 nan 0.000 0.445 441 R N -0.839 119.617 120.500 -0.073 0.000 2.120 441 R HA -0.079 4.261 4.340 0.000 0.000 0.234 441 R C 2.176 178.451 176.300 -0.042 0.000 1.123 441 R CA 1.234 57.289 56.100 -0.074 0.000 0.975 441 R CB -0.219 29.940 30.300 -0.235 0.000 0.866 441 R HN 0.438 nan 8.270 nan 0.000 0.446 442 R N 0.495 120.962 120.500 -0.055 0.000 2.193 442 R HA 0.117 4.457 4.340 0.000 0.000 0.213 442 R C 0.928 177.230 176.300 0.003 0.000 1.055 442 R CA 0.556 56.642 56.100 -0.023 0.000 0.995 442 R CB -0.277 30.017 30.300 -0.011 0.000 0.893 442 R HN 0.089 nan 8.270 nan 0.000 0.459 443 A N 2.002 124.780 122.820 -0.069 0.000 2.466 443 A HA 0.054 4.374 4.320 0.000 0.000 0.238 443 A C 0.318 177.932 177.584 0.051 0.000 1.074 443 A CA -0.142 51.787 52.037 -0.179 0.000 0.774 443 A CB 0.345 18.827 19.000 -0.863 0.000 1.015 443 A HN 0.191 nan 8.150 nan 0.000 0.498 444 E N 0.000 120.296 120.200 0.161 0.000 2.725 444 E HA 0.000 4.350 4.350 0.000 0.000 0.291 444 E CA 0.000 56.526 56.400 0.209 0.000 0.976 444 E CB 0.000 29.833 29.700 0.221 0.000 0.812 444 E HN 0.000 nan 8.360 nan 0.000 0.440