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 2on3_1_A DATA FIRST_RESID 7 DATA SEQUENCE EEFDCHFLDE GFTAKDILDQ KINEVSSSDD KDAFYVADLG DILKKHLRWL DATA SEQUENCE KALPRVTPFY AVKCNDSKAI VKTLAATGTG FDCASKTEIQ LVQSLGVPPE DATA SEQUENCE RIIYANPCKQ VSQIKYAANN GVQMMTFDSE VELMKVARAH PKAKLVLRIA DATA SEQUENCE TXXXXXXXXX XVKFGATLRT SRLLLERAKE LNIDVVGVSF HVGSGCTDPE DATA SEQUENCE TFVQAISDAR CVFDMGAEVG FSMYLLDIGG GFPGSEDVKL KFEEITGVIN DATA SEQUENCE PALDKYFPSD SGVRIIAEPG RYYVASAFTL AVNIIAKKIV LXXXXXXXXX DATA SEQUENCE XXXXEQTFMY YVNDGVYGSF NCILYDHAHV KPLLQKRPKP DEKYYSSSIW DATA SEQUENCE GPTCDGLDRI VERCDLPEMH VGDWMLFENM GAYTVAAAST FNGFQRPTIY DATA SEQUENCE YVMSGPAWQL MQQFQ 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.313 176.600 -0.478 0.000 1.382 7 E CA 0.000 55.966 56.400 -0.723 0.000 0.976 7 E CB 0.000 29.101 29.700 -0.998 0.000 0.812 8 E N 0.717 120.630 120.200 -0.479 0.000 2.887 8 E HA 0.289 4.642 4.350 0.005 0.000 0.206 8 E C -0.942 175.671 176.600 0.021 0.000 0.983 8 E CA -0.086 56.234 56.400 -0.134 0.000 1.141 8 E CB 0.224 29.931 29.700 0.013 0.000 1.061 8 E HN 0.464 nan 8.360 nan 0.000 0.468 9 F N -2.007 117.928 119.950 -0.024 0.000 2.613 9 F HA 0.483 5.012 4.527 0.003 0.000 0.310 9 F C -0.039 175.787 175.800 0.045 0.000 1.085 9 F CA -1.494 56.520 58.000 0.023 0.000 0.945 9 F CB 0.819 39.799 39.000 -0.033 0.000 1.298 9 F HN -0.366 nan 8.300 nan 0.000 0.455 10 D N 2.200 122.795 120.400 0.325 0.000 2.545 10 D HA 0.048 4.691 4.640 0.005 0.000 0.227 10 D C -0.889 175.600 176.300 0.315 0.000 1.150 10 D CA 0.382 54.525 54.000 0.239 0.000 1.046 10 D CB 0.207 41.146 40.800 0.232 0.000 1.098 10 D HN 0.703 nan 8.370 nan 0.000 0.502 11 C N 4.644 124.011 119.300 0.113 0.000 2.265 11 C HA 0.448 4.911 4.460 0.005 0.000 0.332 11 C C -0.276 174.549 174.990 -0.275 0.000 1.248 11 C CA -0.485 58.575 59.018 0.072 0.000 1.727 11 C CB -0.775 27.003 27.740 0.063 0.000 2.348 11 C HN 0.563 nan 8.230 nan 0.000 0.519 12 H N 3.099 122.122 119.070 -0.079 0.000 2.569 12 H HA 0.490 5.049 4.556 0.005 0.000 0.357 12 H C -0.782 174.489 175.328 -0.094 0.000 1.153 12 H CA -0.194 55.741 56.048 -0.187 0.000 1.193 12 H CB 1.326 31.032 29.762 -0.094 0.000 1.602 12 H HN 0.663 nan 8.280 nan 0.000 0.523 13 F N 3.162 123.163 119.950 0.086 0.000 2.404 13 F HA 0.197 4.727 4.527 0.005 0.000 0.358 13 F C 0.065 175.884 175.800 0.031 0.000 1.120 13 F CA -0.931 57.090 58.000 0.034 0.000 1.144 13 F CB 0.653 39.624 39.000 -0.047 0.000 1.133 13 F HN 0.147 nan 8.300 nan 0.000 0.495 14 L N 4.515 125.888 121.223 0.250 0.000 2.513 14 L HA 0.019 4.362 4.340 0.005 0.000 0.272 14 L C 0.218 177.177 176.870 0.149 0.000 1.187 14 L CA -0.205 54.723 54.840 0.146 0.000 0.895 14 L CB -0.073 42.091 42.059 0.174 0.000 1.147 14 L HN 0.547 nan 8.230 nan 0.000 0.483 15 D N 1.827 122.306 120.400 0.131 0.000 2.384 15 D HA -0.013 4.630 4.640 0.005 0.000 0.244 15 D C 1.071 177.516 176.300 0.243 0.000 1.251 15 D CA -0.252 53.857 54.000 0.183 0.000 0.961 15 D CB 0.525 41.449 40.800 0.206 0.000 1.116 15 D HN 0.661 nan 8.370 nan 0.000 0.484 16 E N 0.046 120.348 120.200 0.171 0.000 2.054 16 E HA -0.248 4.104 4.350 0.005 0.000 0.225 16 E C 1.608 178.266 176.600 0.096 0.000 1.048 16 E CA 1.899 58.364 56.400 0.107 0.000 0.899 16 E CB -0.785 28.953 29.700 0.064 0.000 0.801 16 E HN 0.454 nan 8.360 nan 0.000 0.495 17 G N -0.627 108.198 108.800 0.041 0.000 2.920 17 G HA2 0.086 4.048 3.960 0.005 0.000 0.208 17 G HA3 0.086 4.048 3.960 0.005 0.000 0.208 17 G C -0.309 174.537 174.900 -0.090 0.000 1.159 17 G CA -0.522 44.546 45.100 -0.054 0.000 0.784 17 G HN 0.120 nan 8.290 nan 0.000 0.535 18 F N 2.023 121.983 119.950 0.016 0.000 2.456 18 F HA 0.370 4.900 4.527 0.005 0.000 0.358 18 F C 1.317 177.132 175.800 0.026 0.000 1.095 18 F CA -0.250 57.759 58.000 0.015 0.000 1.216 18 F CB 1.302 40.310 39.000 0.013 0.000 1.125 18 F HN -0.038 nan 8.300 nan 0.000 0.549 19 T N 0.132 114.803 114.554 0.195 0.000 2.948 19 T HA 0.613 4.966 4.350 0.005 0.000 0.285 19 T C 1.060 175.846 174.700 0.143 0.000 1.019 19 T CA -0.378 61.804 62.100 0.137 0.000 1.013 19 T CB 1.637 70.552 68.868 0.080 0.000 1.117 19 T HN 0.617 nan 8.240 nan 0.000 0.533 20 A N 1.001 123.885 122.820 0.106 0.000 1.884 20 A HA -0.155 4.168 4.320 0.005 0.000 0.219 20 A C 2.284 179.912 177.584 0.072 0.000 1.197 20 A CA 2.445 54.532 52.037 0.084 0.000 0.637 20 A CB -1.166 17.876 19.000 0.070 0.000 0.827 20 A HN 0.993 nan 8.150 nan 0.000 0.450 21 K N -0.684 119.755 120.400 0.065 0.000 2.097 21 K HA -0.186 4.137 4.320 0.005 0.000 0.206 21 K C 1.413 178.046 176.600 0.055 0.000 1.049 21 K CA 1.621 57.936 56.287 0.047 0.000 0.933 21 K CB -0.184 32.336 32.500 0.034 0.000 0.717 21 K HN 0.434 nan 8.250 nan 0.000 0.442 22 D N 0.851 121.306 120.400 0.092 0.000 2.104 22 D HA -0.182 4.460 4.640 0.005 0.000 0.194 22 D C 1.882 178.279 176.300 0.162 0.000 0.994 22 D CA 1.003 55.090 54.000 0.146 0.000 0.830 22 D CB -0.076 40.851 40.800 0.213 0.000 0.959 22 D HN 0.197 nan 8.370 nan 0.000 0.452 23 I N 0.780 121.423 120.570 0.122 0.000 2.208 23 I HA -0.222 3.951 4.170 0.005 0.000 0.245 23 I C 2.538 178.622 176.117 -0.055 0.000 1.097 23 I CA 0.621 61.909 61.300 -0.020 0.000 1.363 23 I CB -0.827 37.131 38.000 -0.070 0.000 1.051 23 I HN 0.058 nan 8.210 nan 0.000 0.413 24 L N 1.222 122.450 121.223 0.008 0.000 1.970 24 L HA -0.261 4.082 4.340 0.005 0.000 0.212 24 L C 2.098 178.953 176.870 -0.025 0.000 1.071 24 L CA 2.127 56.992 54.840 0.041 0.000 0.751 24 L CB -0.846 41.236 42.059 0.038 0.000 0.889 24 L HN 0.131 nan 8.230 nan 0.000 0.432 25 D N -0.818 119.568 120.400 -0.023 0.000 2.149 25 D HA -0.290 4.353 4.640 0.005 0.000 0.194 25 D C 2.097 178.367 176.300 -0.049 0.000 1.001 25 D CA 1.698 55.677 54.000 -0.035 0.000 0.849 25 D CB -0.138 40.662 40.800 0.001 0.000 0.939 25 D HN 0.613 nan 8.370 nan 0.000 0.449 26 Q N 0.347 120.126 119.800 -0.035 0.000 1.990 26 Q HA -0.188 4.155 4.340 0.005 0.000 0.200 26 Q C 2.101 178.006 176.000 -0.159 0.000 0.980 26 Q CA 1.489 57.254 55.803 -0.064 0.000 0.832 26 Q CB -0.021 28.684 28.738 -0.056 0.000 0.897 26 Q HN 0.082 nan 8.270 nan 0.000 0.427 27 K N 0.103 120.354 120.400 -0.247 0.000 2.147 27 K HA -0.164 4.159 4.320 0.005 0.000 0.205 27 K C 2.081 178.463 176.600 -0.364 0.000 1.049 27 K CA 1.316 57.364 56.287 -0.399 0.000 0.936 27 K CB -0.259 31.826 32.500 -0.691 0.000 0.722 27 K HN 0.442 nan 8.250 nan 0.000 0.446 28 I N -1.020 119.363 120.570 -0.311 0.000 2.439 28 I HA -0.176 3.997 4.170 0.005 0.000 0.251 28 I C 1.384 177.416 176.117 -0.141 0.000 1.139 28 I CA 1.554 62.622 61.300 -0.387 0.000 1.438 28 I CB -0.344 37.204 38.000 -0.753 0.000 1.085 28 I HN 0.129 nan 8.210 nan 0.000 0.427 29 N N 0.936 119.573 118.700 -0.106 0.000 2.216 29 N HA -0.099 4.643 4.740 0.005 0.000 0.183 29 N C 0.988 176.476 175.510 -0.036 0.000 1.017 29 N CA 1.216 54.243 53.050 -0.038 0.000 0.861 29 N CB -0.026 38.443 38.487 -0.030 0.000 0.986 29 N HN 0.564 nan 8.380 nan 0.000 0.428 30 E N 0.719 120.871 120.200 -0.081 0.000 2.445 30 E HA 0.081 4.433 4.350 0.005 0.000 0.189 30 E C -0.288 176.277 176.600 -0.058 0.000 1.069 30 E CA 0.133 56.488 56.400 -0.076 0.000 0.871 30 E CB 0.682 30.310 29.700 -0.120 0.000 0.991 30 E HN 0.022 nan 8.360 nan 0.000 0.481 31 V N 1.635 121.533 119.914 -0.027 0.000 2.398 31 V HA 0.130 4.253 4.120 0.005 0.000 0.282 31 V C 0.335 176.499 176.094 0.115 0.000 1.014 31 V CA 0.021 62.346 62.300 0.042 0.000 0.838 31 V CB 1.405 33.273 31.823 0.076 0.000 1.018 31 V HN 0.251 nan 8.190 nan 0.000 0.432 32 S N 1.367 117.122 115.700 0.093 0.000 2.099 32 S HA 0.047 4.520 4.470 0.005 0.000 0.253 32 S C 0.783 175.425 174.600 0.070 0.000 0.937 32 S CA 0.348 58.612 58.200 0.108 0.000 1.507 32 S CB 0.005 63.261 63.200 0.094 0.000 1.110 32 S HN 0.518 nan 8.310 nan 0.000 0.532 33 S N 2.307 118.036 115.700 0.049 0.000 3.004 33 S HA 0.305 4.778 4.470 0.005 0.000 0.258 33 S C 1.227 175.853 174.600 0.044 0.000 1.450 33 S CA 0.399 58.621 58.200 0.037 0.000 1.028 33 S CB -0.563 62.652 63.200 0.024 0.000 0.901 33 S HN 0.717 nan 8.310 nan 0.000 0.532 34 S N 0.830 116.550 115.700 0.034 0.000 4.125 34 S HA -0.304 4.169 4.470 0.005 0.000 0.538 34 S C 0.277 174.905 174.600 0.047 0.000 0.948 34 S CA 2.416 60.638 58.200 0.036 0.000 3.413 34 S CB -0.938 62.282 63.200 0.034 0.000 2.332 34 S HN 1.060 nan 8.310 nan 0.000 0.495 35 D N -1.433 119.003 120.400 0.060 0.000 2.879 35 D HA 0.418 5.061 4.640 0.005 0.000 0.346 35 D C -1.657 174.696 176.300 0.088 0.000 1.390 35 D CA 0.512 54.550 54.000 0.064 0.000 0.838 35 D CB 0.338 41.172 40.800 0.058 0.000 1.416 35 D HN 0.535 nan 8.370 nan 0.000 0.493 36 D N -0.275 120.176 120.400 0.086 0.000 3.585 36 D HA -0.105 4.538 4.640 0.005 0.000 0.251 36 D C -1.266 175.141 176.300 0.179 0.000 1.065 36 D CA 0.566 54.634 54.000 0.113 0.000 1.048 36 D CB -0.353 40.510 40.800 0.105 0.000 0.952 36 D HN 0.372 nan 8.370 nan 0.000 0.421 37 K N 1.923 122.413 120.400 0.151 0.000 2.724 37 K HA 0.178 4.501 4.320 0.005 0.000 0.198 37 K C -0.713 175.974 176.600 0.144 0.000 1.099 37 K CA -0.693 55.718 56.287 0.207 0.000 1.025 37 K CB 0.681 33.107 32.500 -0.124 0.000 1.509 37 K HN 0.246 nan 8.250 nan 0.000 0.564 38 D N 1.482 122.088 120.400 0.343 0.000 2.302 38 D HA 0.111 4.754 4.640 0.005 0.000 0.248 38 D C 0.256 176.883 176.300 0.546 0.000 1.094 38 D CA -0.045 54.153 54.000 0.329 0.000 0.897 38 D CB 1.373 42.344 40.800 0.285 0.000 1.200 38 D HN 0.364 nan 8.370 nan 0.000 0.429 39 A N 2.138 125.190 122.820 0.386 0.000 2.531 39 A HA 0.368 4.691 4.320 0.005 0.000 0.236 39 A C -0.346 177.481 177.584 0.405 0.000 1.062 39 A CA 0.283 52.547 52.037 0.378 0.000 0.760 39 A CB -0.339 18.771 19.000 0.183 0.000 0.995 39 A HN 0.510 nan 8.150 nan 0.000 0.501 40 F N -0.401 119.681 119.950 0.219 0.000 2.631 40 F HA 0.697 5.226 4.527 0.004 0.000 0.308 40 F C -1.349 174.486 175.800 0.060 0.000 1.097 40 F CA -1.472 56.635 58.000 0.179 0.000 0.952 40 F CB 0.934 40.121 39.000 0.312 0.000 1.307 40 F HN 0.455 nan 8.300 nan 0.000 0.450 41 Y N 1.218 121.657 120.300 0.232 0.000 2.352 41 Y HA 0.648 5.201 4.550 0.006 0.000 0.326 41 Y C -0.290 175.701 175.900 0.152 0.000 1.166 41 Y CA -0.979 57.173 58.100 0.086 0.000 1.182 41 Y CB 2.092 40.570 38.460 0.029 0.000 1.216 41 Y HN 0.529 nan 8.280 nan 0.000 0.474 42 V N 3.007 123.019 119.914 0.164 0.000 2.334 42 V HA 0.600 4.723 4.120 0.005 0.000 0.281 42 V C -0.342 175.621 176.094 -0.218 0.000 1.016 42 V CA -0.949 61.378 62.300 0.046 0.000 0.832 42 V CB 0.900 32.785 31.823 0.103 0.000 0.999 42 V HN 0.835 nan 8.190 nan 0.000 0.439 43 A N 3.210 125.738 122.820 -0.487 0.000 2.273 43 A HA 0.567 4.890 4.320 0.005 0.000 0.320 43 A C -0.284 177.176 177.584 -0.207 0.000 1.358 43 A CA -0.405 51.151 52.037 -0.803 0.000 0.910 43 A CB 0.382 18.479 19.000 -1.505 0.000 1.159 43 A HN 0.772 nan 8.150 nan 0.000 0.526 44 D N 3.200 123.561 120.400 -0.064 0.000 2.365 44 D HA 0.261 4.904 4.640 0.005 0.000 0.237 44 D C 0.925 177.291 176.300 0.110 0.000 1.190 44 D CA -0.206 53.832 54.000 0.063 0.000 0.867 44 D CB 0.430 41.274 40.800 0.074 0.000 1.050 44 D HN 0.449 nan 8.370 nan 0.000 0.491 45 L N 3.065 124.381 121.223 0.155 0.000 2.201 45 L HA 0.024 4.367 4.340 0.005 0.000 0.212 45 L C 2.348 179.295 176.870 0.127 0.000 1.105 45 L CA 0.882 55.812 54.840 0.150 0.000 0.775 45 L CB -0.300 41.859 42.059 0.167 0.000 0.913 45 L HN 0.516 nan 8.230 nan 0.000 0.440 46 G N 0.314 109.197 108.800 0.139 0.000 2.446 46 G HA2 -0.369 3.594 3.960 0.005 0.000 0.217 46 G HA3 -0.369 3.594 3.960 0.005 0.000 0.217 46 G C 1.183 176.141 174.900 0.096 0.000 1.168 46 G CA 1.155 46.329 45.100 0.124 0.000 0.771 46 G HN 0.377 nan 8.290 nan 0.000 0.551 47 D N 0.153 120.604 120.400 0.085 0.000 2.221 47 D HA -0.086 4.557 4.640 0.005 0.000 0.204 47 D C 2.376 178.693 176.300 0.027 0.000 0.982 47 D CA 0.653 54.686 54.000 0.055 0.000 0.857 47 D CB -0.185 40.653 40.800 0.062 0.000 0.934 47 D HN 0.419 nan 8.370 nan 0.000 0.475 48 I N -0.335 120.267 120.570 0.053 0.000 2.233 48 I HA -0.198 3.975 4.170 0.005 0.000 0.243 48 I C 2.071 178.228 176.117 0.067 0.000 1.093 48 I CA 0.163 61.492 61.300 0.047 0.000 1.380 48 I CB -0.071 37.957 38.000 0.046 0.000 1.067 48 I HN 0.126 nan 8.210 nan 0.000 0.413 49 L N 0.640 121.908 121.223 0.074 0.000 1.956 49 L HA -0.286 4.056 4.340 0.005 0.000 0.216 49 L C 2.524 179.479 176.870 0.141 0.000 1.073 49 L CA 1.956 56.863 54.840 0.112 0.000 0.762 49 L CB -1.501 40.642 42.059 0.141 0.000 0.889 49 L HN 0.165 nan 8.230 nan 0.000 0.433 50 K N 0.050 120.513 120.400 0.106 0.000 2.090 50 K HA -0.241 4.082 4.320 0.005 0.000 0.218 50 K C 2.033 178.663 176.600 0.049 0.000 1.055 50 K CA 1.589 57.925 56.287 0.081 0.000 0.941 50 K CB -0.246 32.281 32.500 0.045 0.000 0.722 50 K HN 0.157 nan 8.250 nan 0.000 0.458 51 K N -0.928 119.442 120.400 -0.049 0.000 2.057 51 K HA -0.150 4.173 4.320 0.005 0.000 0.206 51 K C 2.257 178.824 176.600 -0.055 0.000 1.050 51 K CA 1.640 57.789 56.287 -0.231 0.000 0.935 51 K CB -0.529 31.587 32.500 -0.641 0.000 0.715 51 K HN 0.420 nan 8.250 nan 0.000 0.439 52 H N 1.370 120.411 119.070 -0.049 0.000 2.321 52 H HA -0.017 4.542 4.556 0.005 0.000 0.300 52 H C 2.053 177.457 175.328 0.126 0.000 1.087 52 H CA 1.590 57.672 56.048 0.056 0.000 1.319 52 H CB -0.222 29.516 29.762 -0.040 0.000 1.379 52 H HN 0.014 nan 8.280 nan 0.000 0.501 53 L N 0.512 121.864 121.223 0.215 0.000 1.990 53 L HA -0.239 4.103 4.340 0.005 0.000 0.213 53 L C 2.624 179.592 176.870 0.164 0.000 1.072 53 L CA 2.132 57.130 54.840 0.264 0.000 0.755 53 L CB -0.577 41.659 42.059 0.295 0.000 0.889 53 L HN 0.394 nan 8.230 nan 0.000 0.432 54 R N -0.429 120.163 120.500 0.152 0.000 2.105 54 R HA -0.262 4.081 4.340 0.005 0.000 0.239 54 R C 2.304 178.722 176.300 0.197 0.000 1.135 54 R CA 1.974 58.172 56.100 0.162 0.000 0.967 54 R CB -0.599 29.796 30.300 0.158 0.000 0.861 54 R HN 0.643 nan 8.270 nan 0.000 0.442 55 W N 1.541 122.827 121.300 -0.024 0.000 2.335 55 W HA -0.229 4.434 4.660 0.006 0.000 0.311 55 W C 1.615 178.069 176.519 -0.108 0.000 1.213 55 W CA 1.254 58.532 57.345 -0.111 0.000 1.274 55 W CB -0.612 28.666 29.460 -0.302 0.000 1.148 55 W HN 0.144 nan 8.180 nan 0.000 0.498 56 L N 0.923 122.230 121.223 0.139 0.000 2.042 56 L HA -0.277 4.066 4.340 0.005 0.000 0.210 56 L C 2.732 179.611 176.870 0.015 0.000 1.076 56 L CA 1.670 56.562 54.840 0.087 0.000 0.749 56 L CB -0.815 41.306 42.059 0.103 0.000 0.893 56 L HN -0.140 nan 8.230 nan 0.000 0.432 57 K N -0.458 119.957 120.400 0.025 0.000 2.097 57 K HA -0.133 4.189 4.320 0.005 0.000 0.206 57 K C 2.090 178.642 176.600 -0.080 0.000 1.049 57 K CA 1.398 57.684 56.287 -0.002 0.000 0.933 57 K CB -0.092 32.428 32.500 0.034 0.000 0.717 57 K HN 0.335 nan 8.250 nan 0.000 0.442 58 A N 0.625 123.354 122.820 -0.152 0.000 1.887 58 A HA 0.101 4.424 4.320 0.005 0.000 0.212 58 A C 1.070 178.414 177.584 -0.401 0.000 1.198 58 A CA 0.486 52.350 52.037 -0.289 0.000 0.628 58 A CB 0.225 18.999 19.000 -0.377 0.000 0.847 58 A HN 0.138 nan 8.150 nan 0.000 0.449 59 L N 0.304 121.215 121.223 -0.520 0.000 2.502 59 L HA 0.309 4.652 4.340 0.005 0.000 0.247 59 L C -2.220 174.505 176.870 -0.242 0.000 1.180 59 L CA -1.371 53.181 54.840 -0.480 0.000 0.956 59 L CB 1.874 43.441 42.059 -0.820 0.000 1.282 59 L HN 0.128 nan 8.230 nan 0.000 0.470 60 P HA 0.029 nan 4.420 nan 0.000 0.231 60 P C 1.176 178.487 177.300 0.018 0.000 1.168 60 P CA 0.633 63.713 63.100 -0.033 0.000 0.779 60 P CB 0.202 31.887 31.700 -0.025 0.000 0.844 61 R N -0.593 119.910 120.500 0.005 0.000 2.193 61 R HA 0.102 4.445 4.340 0.005 0.000 0.213 61 R C 0.133 176.487 176.300 0.090 0.000 1.055 61 R CA 0.555 56.682 56.100 0.045 0.000 0.995 61 R CB -0.241 30.078 30.300 0.030 0.000 0.893 61 R HN 0.079 nan 8.270 nan 0.000 0.459 62 V N 2.333 122.314 119.914 0.111 0.000 2.311 62 V HA 0.125 4.248 4.120 0.005 0.000 0.275 62 V C 0.052 176.370 176.094 0.373 0.000 1.022 62 V CA -0.487 61.939 62.300 0.211 0.000 0.830 62 V CB 1.439 33.368 31.823 0.176 0.000 1.012 62 V HN 0.072 nan 8.190 nan 0.000 0.452 63 T N 8.930 123.658 114.554 0.290 0.000 2.834 63 T HA 0.245 4.598 4.350 0.005 0.000 0.298 63 T C -2.359 172.472 174.700 0.219 0.000 0.966 63 T CA -0.473 61.775 62.100 0.247 0.000 1.141 63 T CB 0.892 69.918 68.868 0.264 0.000 0.905 63 T HN 0.471 nan 8.240 nan 0.000 0.535 64 P HA 0.449 nan 4.420 nan 0.000 0.296 64 P C -1.068 176.083 177.300 -0.248 0.000 1.306 64 P CA -0.705 62.175 63.100 -0.365 0.000 0.818 64 P CB 0.471 31.548 31.700 -1.037 0.000 0.969 65 F N 2.814 122.619 119.950 -0.241 0.000 2.359 65 F HA 0.241 4.770 4.527 0.004 0.000 0.369 65 F C 0.382 176.061 175.800 -0.201 0.000 1.084 65 F CA -0.889 56.984 58.000 -0.213 0.000 1.096 65 F CB 0.437 39.386 39.000 -0.085 0.000 1.335 65 F HN 0.268 nan 8.300 nan 0.000 0.457 66 Y N 3.275 123.312 120.300 -0.437 0.000 2.721 66 Y HA 0.288 4.840 4.550 0.005 0.000 0.329 66 Y C 0.337 176.178 175.900 -0.098 0.000 1.211 66 Y CA -1.019 56.854 58.100 -0.378 0.000 1.512 66 Y CB 0.409 38.458 38.460 -0.685 0.000 1.249 66 Y HN 0.619 nan 8.280 nan 0.000 0.549 67 A N 7.252 129.752 122.820 -0.533 0.000 2.666 67 A HA 0.311 4.634 4.320 0.005 0.000 0.301 67 A C 1.072 178.129 177.584 -0.879 0.000 1.470 67 A CA -0.017 51.744 52.037 -0.460 0.000 1.159 67 A CB -0.921 17.990 19.000 -0.149 0.000 1.116 67 A HN 0.899 nan 8.150 nan 0.000 0.548 68 V N 4.017 123.546 119.914 -0.641 0.000 2.277 68 V HA -0.416 3.707 4.120 0.005 0.000 0.253 68 V C 2.747 178.635 176.094 -0.343 0.000 1.067 68 V CA 2.624 64.647 62.300 -0.462 0.000 1.047 68 V CB -0.941 30.813 31.823 -0.114 0.000 0.649 68 V HN 1.088 nan 8.190 nan 0.000 0.447 69 K N 0.213 120.476 120.400 -0.227 0.000 2.163 69 K HA -0.356 3.967 4.320 0.005 0.000 0.210 69 K C 2.210 178.689 176.600 -0.201 0.000 1.048 69 K CA 2.342 58.550 56.287 -0.132 0.000 0.928 69 K CB -1.332 31.154 32.500 -0.023 0.000 0.716 69 K HN 0.539 nan 8.250 nan 0.000 0.459 70 C N 1.125 120.187 119.300 -0.395 0.000 2.436 70 C HA -0.024 4.439 4.460 0.005 0.000 0.277 70 C C 0.829 175.503 174.990 -0.527 0.000 1.241 70 C CA 1.020 59.560 59.018 -0.797 0.000 1.721 70 C CB -1.013 26.293 27.740 -0.724 0.000 2.043 70 C HN 0.712 nan 8.230 nan 0.000 0.472 71 N N 0.220 118.770 118.700 -0.250 0.000 2.594 71 N HA 0.171 4.914 4.740 0.005 0.000 0.280 71 N C -0.798 174.694 175.510 -0.031 0.000 1.156 71 N CA -0.055 52.894 53.050 -0.169 0.000 0.831 71 N CB 0.905 39.256 38.487 -0.226 0.000 1.379 71 N HN 0.532 nan 8.380 nan 0.000 0.536 72 D N 0.155 120.512 120.400 -0.072 0.000 2.338 72 D HA 0.037 4.680 4.640 0.005 0.000 0.239 72 D C -0.063 176.222 176.300 -0.025 0.000 1.095 72 D CA 0.093 54.070 54.000 -0.038 0.000 0.888 72 D CB -0.104 40.658 40.800 -0.064 0.000 0.899 72 D HN 0.091 nan 8.370 nan 0.000 0.525 73 S N 0.498 116.189 115.700 -0.015 0.000 2.549 73 S HA -0.000 4.472 4.470 0.005 0.000 0.283 73 S C 1.167 175.702 174.600 -0.108 0.000 1.320 73 S CA -0.554 57.641 58.200 -0.008 0.000 1.058 73 S CB 1.794 65.065 63.200 0.119 0.000 0.882 73 S HN 0.172 nan 8.310 nan 0.000 0.498 74 K N 2.227 122.528 120.400 -0.165 0.000 2.147 74 K HA -0.147 4.176 4.320 0.005 0.000 0.205 74 K C 2.104 178.370 176.600 -0.557 0.000 1.049 74 K CA 1.189 57.325 56.287 -0.253 0.000 0.936 74 K CB -0.300 32.125 32.500 -0.126 0.000 0.722 74 K HN 0.720 nan 8.250 nan 0.000 0.446 75 A N 1.448 123.671 122.820 -0.994 0.000 1.898 75 A HA -0.140 4.183 4.320 0.005 0.000 0.216 75 A C 1.940 179.130 177.584 -0.657 0.000 1.181 75 A CA 1.128 52.307 52.037 -1.430 0.000 0.620 75 A CB -0.362 17.309 19.000 -2.215 0.000 0.819 75 A HN 0.195 nan 8.150 nan 0.000 0.442 76 I N -0.071 120.275 120.570 -0.372 0.000 2.179 76 I HA -0.161 4.012 4.170 0.005 0.000 0.242 76 I C 2.492 178.491 176.117 -0.197 0.000 1.088 76 I CA 1.173 62.355 61.300 -0.198 0.000 1.357 76 I CB -1.552 36.398 38.000 -0.083 0.000 1.051 76 I HN 0.130 nan 8.210 nan 0.000 0.409 77 V N 1.024 120.873 119.914 -0.109 0.000 2.358 77 V HA -0.255 3.868 4.120 0.005 0.000 0.246 77 V C 2.640 178.708 176.094 -0.044 0.000 1.047 77 V CA 1.801 64.112 62.300 0.018 0.000 1.035 77 V CB -0.715 31.081 31.823 -0.045 0.000 0.658 77 V HN 0.365 nan 8.190 nan 0.000 0.452 78 K N -0.276 120.039 120.400 -0.142 0.000 2.057 78 K HA -0.173 4.150 4.320 0.005 0.000 0.207 78 K C 2.235 178.796 176.600 -0.066 0.000 1.049 78 K CA 1.939 58.173 56.287 -0.089 0.000 0.931 78 K CB -0.349 32.122 32.500 -0.049 0.000 0.714 78 K HN 0.480 nan 8.250 nan 0.000 0.440 79 T N 1.616 116.099 114.554 -0.119 0.000 2.622 79 T HA -0.161 4.192 4.350 0.005 0.000 0.266 79 T C 1.722 176.330 174.700 -0.153 0.000 1.047 79 T CA 1.587 63.624 62.100 -0.104 0.000 1.159 79 T CB -0.274 68.527 68.868 -0.112 0.000 0.863 79 T HN 0.145 nan 8.240 nan 0.000 0.422 80 L N 0.668 121.767 121.223 -0.207 0.000 2.043 80 L HA -0.207 4.136 4.340 0.005 0.000 0.212 80 L C 3.039 179.800 176.870 -0.181 0.000 1.075 80 L CA 1.428 56.074 54.840 -0.324 0.000 0.752 80 L CB -0.780 40.982 42.059 -0.495 0.000 0.891 80 L HN 0.286 nan 8.230 nan 0.000 0.432 81 A N 0.072 122.961 122.820 0.114 0.000 1.865 81 A HA -0.261 4.062 4.320 0.005 0.000 0.217 81 A C 2.550 180.122 177.584 -0.020 0.000 1.191 81 A CA 2.066 54.200 52.037 0.161 0.000 0.623 81 A CB -0.901 18.140 19.000 0.069 0.000 0.826 81 A HN 0.435 nan 8.150 nan 0.000 0.444 82 A N -1.200 121.587 122.820 -0.054 0.000 1.948 82 A HA -0.163 4.160 4.320 0.005 0.000 0.220 82 A C 2.269 179.784 177.584 -0.115 0.000 1.177 82 A CA 2.486 54.482 52.037 -0.068 0.000 0.636 82 A CB -1.399 17.566 19.000 -0.058 0.000 0.815 82 A HN 0.466 nan 8.150 nan 0.000 0.449 83 T N -1.348 113.057 114.554 -0.249 0.000 2.915 83 T HA 0.249 4.602 4.350 0.005 0.000 0.269 83 T C 1.466 175.907 174.700 -0.432 0.000 1.071 83 T CA 1.764 63.576 62.100 -0.481 0.000 1.132 83 T CB -0.247 68.043 68.868 -0.962 0.000 0.878 83 T HN 1.576 nan 8.240 nan 0.000 0.479 84 G N 1.879 110.497 108.800 -0.304 0.000 2.148 84 G HA2 -0.225 3.737 3.960 0.005 0.000 0.203 84 G HA3 -0.225 3.737 3.960 0.005 0.000 0.203 84 G C 0.346 175.079 174.900 -0.278 0.000 0.993 84 G CA 0.133 45.113 45.100 -0.200 0.000 0.661 84 G HN 0.834 nan 8.290 nan 0.000 0.518 85 T N -0.539 113.747 114.554 -0.447 0.000 2.855 85 T HA 0.554 4.907 4.350 0.005 0.000 0.314 85 T C 1.232 175.494 174.700 -0.730 0.000 1.077 85 T CA 0.699 62.446 62.100 -0.589 0.000 1.095 85 T CB 1.708 70.081 68.868 -0.825 0.000 0.987 85 T HN 1.483 nan 8.240 nan 0.000 0.546 86 G N 0.349 108.524 108.800 -1.041 0.000 2.557 86 G HA2 0.590 4.553 3.960 0.005 0.000 0.292 86 G HA3 0.590 4.553 3.960 0.005 0.000 0.292 86 G C -1.228 173.106 174.900 -0.943 0.000 1.237 86 G CA -1.030 43.293 45.100 -1.295 0.000 0.978 86 G HN 0.660 nan 8.290 nan 0.000 0.498 87 F N -1.035 118.868 119.950 -0.078 0.000 2.569 87 F HA 0.308 4.840 4.527 0.007 0.000 0.312 87 F C -0.612 175.316 175.800 0.213 0.000 1.109 87 F CA -0.908 57.133 58.000 0.068 0.000 0.919 87 F CB 2.683 41.685 39.000 0.004 0.000 1.211 87 F HN 0.304 nan 8.300 nan 0.000 0.446 88 D N 2.835 123.380 120.400 0.240 0.000 2.412 88 D HA 0.379 5.022 4.640 0.005 0.000 0.224 88 D C -1.105 175.239 176.300 0.073 0.000 1.093 88 D CA -0.033 54.053 54.000 0.143 0.000 0.850 88 D CB 0.691 41.532 40.800 0.069 0.000 1.046 88 D HN 0.449 nan 8.370 nan 0.000 0.507 89 C N 2.819 122.168 119.300 0.081 0.000 2.391 89 C HA 0.844 5.307 4.460 0.005 0.000 0.339 89 C C 1.291 176.307 174.990 0.044 0.000 1.205 89 C CA -0.610 58.408 59.018 -0.001 0.000 1.937 89 C CB 0.869 28.561 27.740 -0.080 0.000 2.341 89 C HN 0.743 nan 8.230 nan 0.000 0.516 90 A N 1.279 124.113 122.820 0.023 0.000 2.456 90 A HA 0.516 4.839 4.320 0.005 0.000 0.237 90 A C 0.589 178.270 177.584 0.161 0.000 1.217 90 A CA 0.351 52.482 52.037 0.156 0.000 0.962 90 A CB -0.013 19.036 19.000 0.081 0.000 1.079 90 A HN 1.056 nan 8.150 nan 0.000 0.536 91 S N -1.356 114.307 115.700 -0.061 0.000 2.588 91 S HA 0.432 4.905 4.470 0.005 0.000 0.275 91 S C 0.579 175.018 174.600 -0.268 0.000 1.130 91 S CA 0.009 58.151 58.200 -0.095 0.000 0.855 91 S CB 1.666 64.834 63.200 -0.053 0.000 1.116 91 S HN 0.215 nan 8.310 nan 0.000 0.472 92 K N 0.733 120.978 120.400 -0.259 0.000 2.052 92 K HA -0.242 4.081 4.320 0.005 0.000 0.215 92 K C 2.051 178.415 176.600 -0.394 0.000 1.053 92 K CA 2.666 58.715 56.287 -0.397 0.000 0.934 92 K CB -1.155 31.081 32.500 -0.441 0.000 0.717 92 K HN 0.876 nan 8.250 nan 0.000 0.450 93 T N -1.619 112.771 114.554 -0.275 0.000 2.788 93 T HA -0.127 4.226 4.350 0.005 0.000 0.268 93 T C 1.682 176.276 174.700 -0.176 0.000 1.044 93 T CA 1.596 63.565 62.100 -0.218 0.000 1.139 93 T CB -0.173 68.603 68.868 -0.153 0.000 0.867 93 T HN 0.414 nan 8.240 nan 0.000 0.454 94 E N 0.542 120.645 120.200 -0.161 0.000 2.051 94 E HA -0.035 4.318 4.350 0.005 0.000 0.192 94 E C 2.182 178.692 176.600 -0.149 0.000 0.991 94 E CA 1.434 57.751 56.400 -0.139 0.000 0.799 94 E CB -0.319 29.311 29.700 -0.117 0.000 0.748 94 E HN 0.580 nan 8.360 nan 0.000 0.449 95 I N 1.193 121.659 120.570 -0.173 0.000 2.163 95 I HA -0.362 3.811 4.170 0.005 0.000 0.243 95 I C 2.540 178.614 176.117 -0.072 0.000 1.085 95 I CA 1.369 62.600 61.300 -0.116 0.000 1.347 95 I CB -0.290 37.662 38.000 -0.080 0.000 1.044 95 I HN 0.177 nan 8.210 nan 0.000 0.408 96 Q N 0.032 119.768 119.800 -0.106 0.000 2.061 96 Q HA -0.262 4.081 4.340 0.005 0.000 0.204 96 Q C 2.304 178.251 176.000 -0.088 0.000 0.984 96 Q CA 1.569 57.329 55.803 -0.072 0.000 0.846 96 Q CB -0.419 28.231 28.738 -0.146 0.000 0.902 96 Q HN 0.387 nan 8.270 nan 0.000 0.421 97 L N 0.641 121.794 121.223 -0.117 0.000 1.956 97 L HA -0.211 4.132 4.340 0.005 0.000 0.216 97 L C 2.268 179.039 176.870 -0.164 0.000 1.073 97 L CA 1.697 56.463 54.840 -0.122 0.000 0.762 97 L CB -0.889 41.096 42.059 -0.122 0.000 0.889 97 L HN 0.001 nan 8.230 nan 0.000 0.433 98 V N -0.399 119.378 119.914 -0.229 0.000 2.282 98 V HA -0.403 3.720 4.120 0.005 0.000 0.249 98 V C 2.651 178.592 176.094 -0.255 0.000 1.057 98 V CA 2.344 64.422 62.300 -0.370 0.000 1.032 98 V CB -0.687 30.865 31.823 -0.451 0.000 0.645 98 V HN 0.609 nan 8.190 nan 0.000 0.447 99 Q N -0.022 119.691 119.800 -0.146 0.000 2.124 99 Q HA -0.163 4.180 4.340 0.005 0.000 0.202 99 Q C 2.281 178.239 176.000 -0.072 0.000 0.977 99 Q CA 1.775 57.526 55.803 -0.086 0.000 0.850 99 Q CB -0.270 28.451 28.738 -0.028 0.000 0.901 99 Q HN 0.801 nan 8.270 nan 0.000 0.429 100 S N -0.186 115.472 115.700 -0.069 0.000 2.595 100 S HA -0.007 4.466 4.470 0.005 0.000 0.235 100 S C 1.275 175.839 174.600 -0.060 0.000 0.974 100 S CA 0.450 58.619 58.200 -0.052 0.000 0.942 100 S CB -0.074 63.098 63.200 -0.046 0.000 0.766 100 S HN 0.304 nan 8.310 nan 0.000 0.536 101 L N 0.312 121.478 121.223 -0.094 0.000 2.857 101 L HA 0.410 4.753 4.340 0.005 0.000 0.249 101 L C 1.617 178.441 176.870 -0.077 0.000 1.172 101 L CA 0.171 54.959 54.840 -0.086 0.000 0.980 101 L CB -0.462 41.521 42.059 -0.127 0.000 1.299 101 L HN 0.518 nan 8.230 nan 0.000 0.535 102 G N 0.708 109.467 108.800 -0.068 0.000 2.162 102 G HA2 -0.272 3.691 3.960 0.005 0.000 0.260 102 G HA3 -0.272 3.691 3.960 0.005 0.000 0.260 102 G C 0.370 175.240 174.900 -0.051 0.000 0.976 102 G CA 0.189 45.260 45.100 -0.047 0.000 0.655 102 G HN 0.148 nan 8.290 nan 0.000 0.533 103 V N 3.245 123.107 119.914 -0.088 0.000 2.493 103 V HA 0.268 4.391 4.120 0.005 0.000 0.292 103 V C -0.649 175.424 176.094 -0.034 0.000 1.016 103 V CA -0.506 61.752 62.300 -0.070 0.000 1.097 103 V CB 0.630 32.352 31.823 -0.167 0.000 0.947 103 V HN 0.335 nan 8.190 nan 0.000 0.479 104 P HA 0.181 nan 4.420 nan 0.000 0.272 104 P C -2.005 175.317 177.300 0.036 0.000 1.223 104 P CA -1.673 61.435 63.100 0.014 0.000 0.784 104 P CB 0.358 32.073 31.700 0.024 0.000 0.923 105 P HA -0.196 nan 4.420 nan 0.000 0.218 105 P C 1.273 178.639 177.300 0.109 0.000 1.148 105 P CA 1.579 64.717 63.100 0.063 0.000 0.822 105 P CB -0.104 31.621 31.700 0.043 0.000 0.784 106 E N 0.904 121.166 120.200 0.104 0.000 2.273 106 E HA -0.193 4.160 4.350 0.005 0.000 0.198 106 E C 1.338 178.060 176.600 0.203 0.000 1.002 106 E CA 0.992 57.475 56.400 0.138 0.000 0.828 106 E CB -0.799 28.965 29.700 0.107 0.000 0.747 106 E HN 0.363 nan 8.360 nan 0.000 0.491 107 R N 0.434 121.042 120.500 0.181 0.000 2.515 107 R HA 0.398 4.741 4.340 0.005 0.000 0.294 107 R C 0.072 176.572 176.300 0.333 0.000 1.021 107 R CA -0.079 56.139 56.100 0.196 0.000 1.081 107 R CB 0.335 30.687 30.300 0.086 0.000 1.263 107 R HN 0.127 nan 8.270 nan 0.000 0.557 108 I N 0.794 121.582 120.570 0.364 0.000 2.545 108 I HA 0.375 4.548 4.170 0.005 0.000 0.292 108 I C -0.750 175.551 176.117 0.308 0.000 1.040 108 I CA -1.027 60.477 61.300 0.340 0.000 1.068 108 I CB 2.509 40.615 38.000 0.177 0.000 1.251 108 I HN -0.009 nan 8.210 nan 0.000 0.424 109 I N 5.804 126.532 120.570 0.263 0.000 2.418 109 I HA 0.311 4.484 4.170 0.005 0.000 0.287 109 I C -1.198 175.023 176.117 0.172 0.000 1.008 109 I CA -0.667 60.702 61.300 0.114 0.000 1.104 109 I CB 1.373 39.303 38.000 -0.116 0.000 1.264 109 I HN 0.517 nan 8.210 nan 0.000 0.438 110 Y N 7.805 128.125 120.300 0.034 0.000 2.573 110 Y HA 0.350 4.903 4.550 0.004 0.000 0.346 110 Y C 0.850 176.737 175.900 -0.021 0.000 1.198 110 Y CA -0.649 57.465 58.100 0.023 0.000 1.627 110 Y CB 0.624 39.113 38.460 0.048 0.000 1.457 110 Y HN 0.701 nan 8.280 nan 0.000 0.483 111 A N 4.169 127.105 122.820 0.194 0.000 2.178 111 A HA -0.047 4.276 4.320 0.005 0.000 0.211 111 A C 1.050 178.568 177.584 -0.109 0.000 1.157 111 A CA -0.015 52.025 52.037 0.004 0.000 0.780 111 A CB -0.410 18.582 19.000 -0.014 0.000 0.828 111 A HN 0.626 nan 8.150 nan 0.000 0.476 112 N N 1.128 119.790 118.700 -0.063 0.000 2.429 112 N HA 0.113 4.855 4.740 0.005 0.000 0.271 112 N C -2.117 173.178 175.510 -0.358 0.000 1.272 112 N CA -1.749 51.176 53.050 -0.209 0.000 0.921 112 N CB 0.971 39.444 38.487 -0.023 0.000 1.128 112 N HN 0.001 nan 8.380 nan 0.000 0.481 113 P HA 0.074 nan 4.420 nan 0.000 0.230 113 P C -0.393 176.762 177.300 -0.241 0.000 1.158 113 P CA 0.604 63.449 63.100 -0.424 0.000 0.769 113 P CB 0.330 31.645 31.700 -0.641 0.000 0.807 114 C N 0.779 119.960 119.300 -0.198 0.000 2.814 114 C HA 0.338 4.800 4.460 0.005 0.000 0.269 114 C C 0.201 175.165 174.990 -0.044 0.000 1.090 114 C CA -0.829 58.167 59.018 -0.037 0.000 1.492 114 C CB -0.615 27.195 27.740 0.116 0.000 1.825 114 C HN 0.083 nan 8.230 nan 0.000 0.442 115 K N 1.491 121.832 120.400 -0.099 0.000 2.156 115 K HA 0.344 4.667 4.320 0.005 0.000 0.271 115 K C 0.081 176.679 176.600 -0.003 0.000 0.995 115 K CA -0.180 56.057 56.287 -0.084 0.000 0.890 115 K CB 1.137 33.465 32.500 -0.287 0.000 1.073 115 K HN 0.617 nan 8.250 nan 0.000 0.454 116 Q N 2.397 122.225 119.800 0.047 0.000 2.300 116 Q HA -0.027 4.316 4.340 0.005 0.000 0.280 116 Q C 0.806 176.842 176.000 0.060 0.000 1.033 116 Q CA -0.184 55.650 55.803 0.050 0.000 0.903 116 Q CB 0.817 29.587 28.738 0.054 0.000 1.195 116 Q HN 0.550 nan 8.270 nan 0.000 0.386 117 V N 3.026 122.966 119.914 0.043 0.000 2.370 117 V HA -0.359 3.764 4.120 0.005 0.000 0.252 117 V C 2.222 178.353 176.094 0.063 0.000 1.068 117 V CA 2.341 64.668 62.300 0.045 0.000 1.061 117 V CB -0.987 30.855 31.823 0.032 0.000 0.656 117 V HN 0.958 nan 8.190 nan 0.000 0.455 118 S N -0.558 115.179 115.700 0.063 0.000 2.423 118 S HA -0.231 4.242 4.470 0.005 0.000 0.231 118 S C 1.855 176.523 174.600 0.113 0.000 1.014 118 S CA 1.380 59.623 58.200 0.071 0.000 0.965 118 S CB -0.347 62.885 63.200 0.053 0.000 0.785 118 S HN 0.724 nan 8.310 nan 0.000 0.495 119 Q N 0.511 120.391 119.800 0.133 0.000 2.137 119 Q HA 0.190 4.533 4.340 0.005 0.000 0.198 119 Q C 2.201 178.390 176.000 0.315 0.000 0.960 119 Q CA 1.070 56.996 55.803 0.204 0.000 0.847 119 Q CB -0.303 28.552 28.738 0.194 0.000 0.915 119 Q HN 0.596 nan 8.270 nan 0.000 0.448 120 I N 1.059 121.779 120.570 0.249 0.000 2.163 120 I HA -0.323 3.850 4.170 0.005 0.000 0.243 120 I C 2.125 178.303 176.117 0.102 0.000 1.085 120 I CA 1.410 62.834 61.300 0.207 0.000 1.347 120 I CB -0.324 37.733 38.000 0.096 0.000 1.044 120 I HN 0.165 nan 8.210 nan 0.000 0.408 121 K N 0.070 120.514 120.400 0.075 0.000 2.026 121 K HA -0.247 4.076 4.320 0.005 0.000 0.208 121 K C 2.227 178.819 176.600 -0.013 0.000 1.048 121 K CA 1.791 58.083 56.287 0.009 0.000 0.929 121 K CB -0.447 32.070 32.500 0.028 0.000 0.713 121 K HN 0.227 nan 8.250 nan 0.000 0.439 122 Y N 1.440 121.724 120.300 -0.026 0.000 2.081 122 Y HA -0.326 4.221 4.550 -0.005 0.000 0.280 122 Y C 2.216 178.073 175.900 -0.072 0.000 1.163 122 Y CA 1.728 59.800 58.100 -0.046 0.000 1.135 122 Y CB -0.480 37.955 38.460 -0.042 0.000 0.970 122 Y HN 0.074 nan 8.280 nan 0.000 0.498 123 A N 0.418 123.259 122.820 0.035 0.000 1.908 123 A HA -0.164 4.159 4.320 0.005 0.000 0.218 123 A C 2.409 179.838 177.584 -0.258 0.000 1.181 123 A CA 2.098 54.109 52.037 -0.044 0.000 0.627 123 A CB -1.542 17.583 19.000 0.209 0.000 0.818 123 A HN 0.652 nan 8.150 nan 0.000 0.445 124 A N 0.364 122.920 122.820 -0.439 0.000 1.930 124 A HA -0.171 4.152 4.320 0.005 0.000 0.217 124 A C 1.678 179.053 177.584 -0.348 0.000 1.175 124 A CA 1.462 53.078 52.037 -0.702 0.000 0.627 124 A CB -0.817 17.703 19.000 -0.799 0.000 0.815 124 A HN 0.729 nan 8.150 nan 0.000 0.443 125 N N 0.043 118.559 118.700 -0.307 0.000 2.575 125 N HA -0.001 4.742 4.740 0.005 0.000 0.192 125 N C 0.364 175.695 175.510 -0.297 0.000 1.200 125 N CA 0.269 53.165 53.050 -0.258 0.000 0.897 125 N CB 0.028 38.372 38.487 -0.239 0.000 0.990 125 N HN 0.461 nan 8.380 nan 0.000 0.449 126 N N -0.587 117.913 118.700 -0.332 0.000 2.143 126 N HA 0.079 4.821 4.740 0.005 0.000 0.229 126 N C 0.563 175.986 175.510 -0.145 0.000 1.294 126 N CA 0.323 53.198 53.050 -0.291 0.000 0.883 126 N CB 1.535 39.727 38.487 -0.491 0.000 1.148 126 N HN 0.233 nan 8.380 nan 0.000 0.511 127 G N 0.907 109.647 108.800 -0.099 0.000 2.157 127 G HA2 -0.246 3.717 3.960 0.005 0.000 0.248 127 G HA3 -0.246 3.717 3.960 0.005 0.000 0.248 127 G C 0.001 174.930 174.900 0.047 0.000 0.979 127 G CA -0.068 45.025 45.100 -0.012 0.000 0.650 127 G HN 0.139 nan 8.290 nan 0.000 0.529 128 V N 2.197 122.141 119.914 0.050 0.000 2.356 128 V HA 0.243 4.366 4.120 0.005 0.000 0.258 128 V C 1.327 177.588 176.094 0.278 0.000 1.065 128 V CA 0.086 62.467 62.300 0.133 0.000 0.935 128 V CB 1.289 33.179 31.823 0.111 0.000 1.061 128 V HN 0.361 nan 8.190 nan 0.000 0.484 129 Q N 2.903 122.834 119.800 0.219 0.000 2.250 129 Q HA 0.169 4.512 4.340 0.005 0.000 0.200 129 Q C 0.892 176.941 176.000 0.082 0.000 0.941 129 Q CA 0.602 56.511 55.803 0.177 0.000 0.872 129 Q CB 0.326 29.124 28.738 0.099 0.000 0.965 129 Q HN 0.709 nan 8.270 nan 0.000 0.480 130 M N 1.224 120.885 119.600 0.102 0.000 2.084 130 M HA 0.321 4.804 4.480 0.005 0.000 0.351 130 M C -0.883 175.455 176.300 0.064 0.000 1.240 130 M CA 0.175 55.502 55.300 0.045 0.000 1.083 130 M CB 0.456 33.074 32.600 0.029 0.000 1.593 130 M HN -0.023 nan 8.290 nan 0.000 0.463 131 M N 1.799 121.403 119.600 0.006 0.000 2.745 131 M HA 0.592 5.075 4.480 0.005 0.000 0.290 131 M C -0.643 175.638 176.300 -0.030 0.000 1.262 131 M CA -0.901 54.392 55.300 -0.013 0.000 0.795 131 M CB 2.811 35.375 32.600 -0.060 0.000 1.758 131 M HN 0.474 nan 8.290 nan 0.000 0.461 132 T N 0.887 115.407 114.554 -0.056 0.000 2.906 132 T HA 0.845 5.198 4.350 0.005 0.000 0.295 132 T C -1.557 173.179 174.700 0.060 0.000 1.061 132 T CA -0.391 61.694 62.100 -0.026 0.000 1.000 132 T CB 1.720 70.512 68.868 -0.128 0.000 1.103 132 T HN 0.527 nan 8.240 nan 0.000 0.486 133 F N 0.480 120.323 119.950 -0.179 0.000 2.741 133 F HA 0.737 5.266 4.527 0.004 0.000 0.313 133 F C -1.006 174.726 175.800 -0.113 0.000 1.153 133 F CA -1.227 56.681 58.000 -0.153 0.000 0.931 133 F CB 1.214 40.135 39.000 -0.133 0.000 1.335 133 F HN 0.525 nan 8.300 nan 0.000 0.460 134 D N -0.742 119.534 120.400 -0.207 0.000 2.817 134 D HA 0.177 4.820 4.640 0.005 0.000 0.316 134 D C -1.078 175.207 176.300 -0.025 0.000 1.565 134 D CA 0.522 54.358 54.000 -0.274 0.000 0.901 134 D CB -0.505 40.180 40.800 -0.190 0.000 1.520 134 D HN 0.745 nan 8.370 nan 0.000 0.404 135 S N -0.464 115.306 115.700 0.116 0.000 2.568 135 S HA 0.472 4.945 4.470 0.005 0.000 0.293 135 S C 1.083 175.781 174.600 0.163 0.000 1.089 135 S CA -0.353 57.917 58.200 0.117 0.000 0.945 135 S CB 2.426 65.678 63.200 0.086 0.000 1.077 135 S HN 0.114 nan 8.310 nan 0.000 0.485 136 E N 1.269 121.534 120.200 0.108 0.000 2.077 136 E HA -0.138 4.215 4.350 0.005 0.000 0.193 136 E C 1.396 178.028 176.600 0.053 0.000 0.989 136 E CA 1.309 57.759 56.400 0.084 0.000 0.800 136 E CB -0.702 29.033 29.700 0.058 0.000 0.746 136 E HN 0.378 nan 8.360 nan 0.000 0.452 137 V N 1.343 121.286 119.914 0.048 0.000 2.282 137 V HA -0.308 3.814 4.120 0.005 0.000 0.249 137 V C 2.504 178.613 176.094 0.024 0.000 1.057 137 V CA 2.271 64.590 62.300 0.031 0.000 1.032 137 V CB -0.785 31.058 31.823 0.032 0.000 0.645 137 V HN 0.304 nan 8.190 nan 0.000 0.447 138 E N 0.276 120.504 120.200 0.047 0.000 2.086 138 E HA -0.250 4.103 4.350 0.005 0.000 0.200 138 E C 2.026 178.610 176.600 -0.028 0.000 1.012 138 E CA 1.732 58.152 56.400 0.034 0.000 0.812 138 E CB -0.491 29.274 29.700 0.109 0.000 0.743 138 E HN 0.547 nan 8.360 nan 0.000 0.453 139 L N -0.608 120.585 121.223 -0.049 0.000 2.042 139 L HA -0.224 4.118 4.340 0.005 0.000 0.210 139 L C 2.609 179.420 176.870 -0.100 0.000 1.076 139 L CA 1.561 56.302 54.840 -0.165 0.000 0.749 139 L CB -0.297 41.663 42.059 -0.165 0.000 0.893 139 L HN 0.278 nan 8.230 nan 0.000 0.432 140 M N -0.902 118.671 119.600 -0.045 0.000 2.117 140 M HA -0.258 4.225 4.480 0.005 0.000 0.262 140 M C 2.249 178.533 176.300 -0.027 0.000 1.065 140 M CA 1.793 57.076 55.300 -0.029 0.000 1.114 140 M CB -0.262 32.332 32.600 -0.009 0.000 1.361 140 M HN 0.017 nan 8.290 nan 0.000 0.408 141 K N -0.350 120.037 120.400 -0.022 0.000 2.074 141 K HA -0.167 4.156 4.320 0.005 0.000 0.209 141 K C 1.759 178.349 176.600 -0.017 0.000 1.048 141 K CA 1.520 57.799 56.287 -0.013 0.000 0.926 141 K CB -0.367 32.126 32.500 -0.011 0.000 0.713 141 K HN 0.165 nan 8.250 nan 0.000 0.444 142 V N 0.728 120.613 119.914 -0.049 0.000 2.453 142 V HA -0.204 3.919 4.120 0.005 0.000 0.247 142 V C 2.212 178.281 176.094 -0.041 0.000 1.048 142 V CA 1.812 64.080 62.300 -0.054 0.000 1.049 142 V CB -0.542 31.192 31.823 -0.147 0.000 0.672 142 V HN 0.376 nan 8.190 nan 0.000 0.457 143 A N 0.200 122.987 122.820 -0.056 0.000 1.883 143 A HA -0.284 4.039 4.320 0.005 0.000 0.217 143 A C 2.394 179.973 177.584 -0.008 0.000 1.186 143 A CA 2.275 54.289 52.037 -0.037 0.000 0.624 143 A CB -0.568 18.409 19.000 -0.038 0.000 0.822 143 A HN 0.471 nan 8.150 nan 0.000 0.444 144 R N -0.890 119.609 120.500 -0.003 0.000 2.073 144 R HA -0.070 4.273 4.340 0.005 0.000 0.234 144 R C 2.048 178.362 176.300 0.023 0.000 1.134 144 R CA 1.567 57.672 56.100 0.008 0.000 0.952 144 R CB -0.255 30.049 30.300 0.007 0.000 0.850 144 R HN 0.473 nan 8.270 nan 0.000 0.433 145 A N -1.814 121.028 122.820 0.037 0.000 2.197 145 A HA 0.050 4.373 4.320 0.005 0.000 0.210 145 A C 0.166 177.814 177.584 0.107 0.000 1.180 145 A CA 0.300 52.369 52.037 0.053 0.000 0.846 145 A CB 0.441 19.469 19.000 0.046 0.000 0.884 145 A HN 0.423 nan 8.150 nan 0.000 0.487 146 H N -0.865 118.194 119.070 -0.018 0.000 3.225 146 H HA 0.218 4.779 4.556 0.009 0.000 0.205 146 H C -2.622 172.689 175.328 -0.030 0.000 1.314 146 H CA -1.476 54.562 56.048 -0.017 0.000 1.336 146 H CB 0.656 30.413 29.762 -0.010 0.000 2.276 146 H HN 0.125 nan 8.280 nan 0.000 0.535 147 P HA -0.064 nan 4.420 nan 0.000 0.223 147 P C 1.049 178.309 177.300 -0.068 0.000 1.151 147 P CA 0.602 63.689 63.100 -0.023 0.000 0.787 147 P CB 0.687 32.389 31.700 0.004 0.000 0.788 148 K N -0.141 120.226 120.400 -0.054 0.000 2.444 148 K HA 0.255 4.577 4.320 0.005 0.000 0.193 148 K C 0.960 177.442 176.600 -0.198 0.000 1.024 148 K CA -0.165 56.080 56.287 -0.070 0.000 1.077 148 K CB -0.714 31.798 32.500 0.020 0.000 0.833 148 K HN 0.062 nan 8.250 nan 0.000 0.517 149 A N 1.136 123.663 122.820 -0.489 0.000 2.507 149 A HA 0.099 4.422 4.320 0.005 0.000 0.235 149 A C -0.269 177.151 177.584 -0.274 0.000 1.070 149 A CA 0.260 51.935 52.037 -0.603 0.000 0.768 149 A CB 0.203 18.695 19.000 -0.847 0.000 1.011 149 A HN -0.036 nan 8.150 nan 0.000 0.502 150 K N 2.224 122.512 120.400 -0.186 0.000 2.347 150 K HA 0.400 4.723 4.320 0.005 0.000 0.262 150 K C -0.756 175.759 176.600 -0.142 0.000 1.052 150 K CA 0.090 56.305 56.287 -0.120 0.000 0.946 150 K CB 0.697 33.177 32.500 -0.032 0.000 1.220 150 K HN 0.592 nan 8.250 nan 0.000 0.450 151 L N 2.635 123.749 121.223 -0.183 0.000 2.326 151 L HA 0.361 4.704 4.340 0.005 0.000 0.278 151 L C 0.047 176.893 176.870 -0.040 0.000 1.092 151 L CA -1.042 53.727 54.840 -0.118 0.000 0.810 151 L CB 1.136 43.028 42.059 -0.280 0.000 1.153 151 L HN 0.085 nan 8.230 nan 0.000 0.439 152 V N 4.776 124.707 119.914 0.029 0.000 2.398 152 V HA 0.289 4.411 4.120 0.005 0.000 0.286 152 V C 0.138 176.207 176.094 -0.041 0.000 1.026 152 V CA -0.518 61.760 62.300 -0.037 0.000 0.868 152 V CB 1.855 33.620 31.823 -0.095 0.000 0.982 152 V HN 0.538 nan 8.190 nan 0.000 0.443 153 L N 5.685 126.802 121.223 -0.177 0.000 2.319 153 L HA 0.517 4.860 4.340 0.005 0.000 0.280 153 L C 0.515 177.165 176.870 -0.366 0.000 1.099 153 L CA -0.442 54.044 54.840 -0.588 0.000 0.828 153 L CB 0.678 42.459 42.059 -0.463 0.000 1.150 153 L HN 0.736 nan 8.230 nan 0.000 0.442 154 R N 6.829 127.082 120.500 -0.411 0.000 2.198 154 R HA 0.437 4.780 4.340 0.005 0.000 0.339 154 R C -0.357 175.866 176.300 -0.129 0.000 1.020 154 R CA -0.534 55.445 56.100 -0.201 0.000 0.864 154 R CB 0.546 30.732 30.300 -0.191 0.000 1.105 154 R HN 0.723 nan 8.270 nan 0.000 0.463 155 I N 1.137 121.690 120.570 -0.029 0.000 2.797 155 I HA 0.646 4.819 4.170 0.005 0.000 0.310 155 I C -0.035 176.099 176.117 0.029 0.000 0.990 155 I CA -1.032 60.264 61.300 -0.007 0.000 1.228 155 I CB 1.605 39.613 38.000 0.014 0.000 1.406 155 I HN 0.654 nan 8.210 nan 0.000 0.534 156 A N 2.753 125.575 122.820 0.003 0.000 2.304 156 A HA 0.695 5.018 4.320 0.005 0.000 0.271 156 A C 0.224 177.796 177.584 -0.020 0.000 1.091 156 A CA 0.270 52.310 52.037 0.005 0.000 0.812 156 A CB 0.398 19.393 19.000 -0.008 0.000 1.056 156 A HN 0.992 nan 8.150 nan 0.000 0.489 169 K N 3.507 123.760 120.400 -0.244 0.000 2.057 169 K HA 0.073 4.395 4.320 0.005 0.000 0.207 169 K C -0.139 176.157 176.600 -0.506 0.000 1.049 169 K CA 1.742 57.745 56.287 -0.475 0.000 0.931 169 K CB 0.053 32.095 32.500 -0.762 0.000 0.714 169 K HN 0.503 nan 8.250 nan 0.000 0.440 170 F N -0.809 119.119 119.950 -0.038 0.000 2.577 170 F HA 0.536 5.065 4.527 0.004 0.000 0.318 170 F C 0.015 175.790 175.800 -0.041 0.000 1.065 170 F CA -0.863 57.110 58.000 -0.045 0.000 0.929 170 F CB 2.368 41.335 39.000 -0.055 0.000 1.237 170 F HN 0.126 nan 8.300 nan 0.000 0.468 171 G N 1.163 110.058 108.800 0.158 0.000 3.071 171 G HA2 0.502 4.465 3.960 0.005 0.000 0.620 171 G HA3 0.502 4.465 3.960 0.005 0.000 0.620 171 G C -1.043 173.861 174.900 0.006 0.000 1.204 171 G CA -0.738 44.396 45.100 0.055 0.000 1.200 171 G HN 1.001 nan 8.290 nan 0.000 0.530 172 A N 2.646 125.440 122.820 -0.043 0.000 2.440 172 A HA 0.819 5.142 4.320 0.005 0.000 0.251 172 A C 1.314 178.876 177.584 -0.036 0.000 1.089 172 A CA 0.842 52.847 52.037 -0.052 0.000 0.779 172 A CB 0.184 19.119 19.000 -0.108 0.000 1.022 172 A HN 2.207 nan 8.150 nan 0.000 0.492 173 T N 0.725 115.265 114.554 -0.023 0.000 2.698 173 T HA 0.335 4.688 4.350 0.005 0.000 0.295 173 T C 1.316 176.006 174.700 -0.016 0.000 1.007 173 T CA -0.390 61.699 62.100 -0.019 0.000 0.980 173 T CB 0.221 69.081 68.868 -0.013 0.000 1.036 173 T HN 0.396 nan 8.240 nan 0.000 0.526 174 L N -0.094 121.122 121.223 -0.011 0.000 2.093 174 L HA -0.056 4.287 4.340 0.005 0.000 0.208 174 L C 3.139 180.012 176.870 0.005 0.000 1.085 174 L CA 1.228 56.067 54.840 -0.001 0.000 0.755 174 L CB -0.485 41.575 42.059 0.002 0.000 0.904 174 L HN 0.632 nan 8.230 nan 0.000 0.435 175 R N -0.405 120.097 120.500 0.004 0.000 2.081 175 R HA -0.111 4.232 4.340 0.005 0.000 0.235 175 R C 2.278 178.585 176.300 0.012 0.000 1.131 175 R CA 1.946 58.052 56.100 0.009 0.000 0.960 175 R CB -1.060 29.245 30.300 0.007 0.000 0.856 175 R HN 0.308 nan 8.270 nan 0.000 0.436 176 T N 0.026 114.583 114.554 0.006 0.000 2.777 176 T HA -0.095 4.258 4.350 0.005 0.000 0.266 176 T C 2.000 176.706 174.700 0.010 0.000 1.040 176 T CA 1.527 63.632 62.100 0.008 0.000 1.141 176 T CB -0.286 68.581 68.868 -0.002 0.000 0.868 176 T HN 0.134 nan 8.240 nan 0.000 0.444 177 S N 1.183 116.880 115.700 -0.004 0.000 2.370 177 S HA -0.136 4.337 4.470 0.005 0.000 0.226 177 S C 2.151 176.768 174.600 0.028 0.000 1.033 177 S CA 1.343 59.538 58.200 -0.008 0.000 1.011 177 S CB -0.288 62.903 63.200 -0.016 0.000 0.852 177 S HN 0.363 nan 8.310 nan 0.000 0.457 178 R N 1.546 122.066 120.500 0.034 0.000 2.083 178 R HA 0.023 4.365 4.340 0.005 0.000 0.237 178 R C 2.015 178.350 176.300 0.058 0.000 1.137 178 R CA 1.442 57.571 56.100 0.048 0.000 0.951 178 R CB -0.744 29.579 30.300 0.038 0.000 0.851 178 R HN 0.409 nan 8.270 nan 0.000 0.434 179 L N -0.075 121.177 121.223 0.049 0.000 2.141 179 L HA -0.110 4.233 4.340 0.005 0.000 0.209 179 L C 2.354 179.270 176.870 0.076 0.000 1.094 179 L CA 0.970 55.842 54.840 0.054 0.000 0.763 179 L CB -0.509 41.575 42.059 0.041 0.000 0.908 179 L HN 0.214 nan 8.230 nan 0.000 0.437 180 L N -0.335 120.943 121.223 0.090 0.000 2.027 180 L HA -0.210 4.132 4.340 0.005 0.000 0.206 180 L C 2.566 179.537 176.870 0.168 0.000 1.074 180 L CA 1.175 56.106 54.840 0.151 0.000 0.745 180 L CB -0.407 41.765 42.059 0.189 0.000 0.898 180 L HN 0.235 nan 8.230 nan 0.000 0.433 181 L N -0.481 120.834 121.223 0.153 0.000 2.042 181 L HA -0.243 4.099 4.340 0.005 0.000 0.210 181 L C 2.505 179.520 176.870 0.243 0.000 1.076 181 L CA 1.347 56.312 54.840 0.207 0.000 0.749 181 L CB -0.416 41.761 42.059 0.197 0.000 0.893 181 L HN 0.265 nan 8.230 nan 0.000 0.432 182 E N -0.249 120.040 120.200 0.148 0.000 2.051 182 E HA -0.255 4.098 4.350 0.005 0.000 0.192 182 E C 2.241 178.894 176.600 0.087 0.000 0.991 182 E CA 0.979 57.440 56.400 0.102 0.000 0.799 182 E CB 0.029 29.768 29.700 0.065 0.000 0.748 182 E HN 0.146 nan 8.360 nan 0.000 0.449 183 R N 0.226 120.775 120.500 0.082 0.000 2.193 183 R HA -0.041 4.302 4.340 0.005 0.000 0.229 183 R C 1.666 177.998 176.300 0.052 0.000 1.110 183 R CA 1.288 57.423 56.100 0.058 0.000 0.988 183 R CB -0.193 30.140 30.300 0.055 0.000 0.871 183 R HN 0.150 nan 8.270 nan 0.000 0.458 184 A N -0.621 122.252 122.820 0.088 0.000 2.123 184 A HA 0.029 4.352 4.320 0.005 0.000 0.214 184 A C 1.843 179.532 177.584 0.175 0.000 1.152 184 A CA 0.880 52.961 52.037 0.073 0.000 0.728 184 A CB -0.150 18.866 19.000 0.025 0.000 0.814 184 A HN 0.206 nan 8.150 nan 0.000 0.464 185 K N 1.145 121.645 120.400 0.166 0.000 2.044 185 K HA -0.078 4.244 4.320 0.005 0.000 0.204 185 K C 1.885 178.493 176.600 0.014 0.000 1.045 185 K CA 1.510 57.833 56.287 0.061 0.000 0.951 185 K CB -0.266 32.217 32.500 -0.028 0.000 0.738 185 K HN 0.614 nan 8.250 nan 0.000 0.443 186 E N 0.536 120.746 120.200 0.017 0.000 2.265 186 E HA -0.187 4.165 4.350 0.005 0.000 0.196 186 E C 1.538 178.139 176.600 0.002 0.000 0.996 186 E CA 0.978 57.380 56.400 0.003 0.000 0.832 186 E CB -0.233 29.471 29.700 0.006 0.000 0.756 186 E HN 0.319 nan 8.360 nan 0.000 0.491 187 L N 0.375 121.603 121.223 0.008 0.000 2.529 187 L HA 0.069 4.412 4.340 0.005 0.000 0.223 187 L C 0.117 176.985 176.870 -0.004 0.000 1.113 187 L CA -0.133 54.704 54.840 -0.005 0.000 0.861 187 L CB -0.291 41.755 42.059 -0.022 0.000 1.012 187 L HN 0.056 nan 8.230 nan 0.000 0.461 188 N N 1.285 119.993 118.700 0.013 0.000 2.727 188 N HA -0.167 4.576 4.740 0.005 0.000 0.251 188 N C -0.648 174.874 175.510 0.019 0.000 1.040 188 N CA 0.843 53.904 53.050 0.018 0.000 0.712 188 N CB -1.235 37.252 38.487 -0.000 0.000 0.912 188 N HN 0.277 nan 8.380 nan 0.000 0.545 189 I N -0.188 120.402 120.570 0.033 0.000 2.441 189 I HA 0.202 4.375 4.170 0.005 0.000 0.295 189 I C 0.438 176.583 176.117 0.046 0.000 0.994 189 I CA -0.843 60.441 61.300 -0.026 0.000 1.144 189 I CB 1.735 39.650 38.000 -0.143 0.000 1.314 189 I HN -0.116 nan 8.210 nan 0.000 0.445 190 D N 5.188 125.585 120.400 -0.005 0.000 2.317 190 D HA 0.238 4.881 4.640 0.005 0.000 0.252 190 D C -0.800 175.360 176.300 -0.234 0.000 1.174 190 D CA -0.028 53.995 54.000 0.038 0.000 0.866 190 D CB 1.287 42.114 40.800 0.044 0.000 1.127 190 D HN 0.073 nan 8.370 nan 0.000 0.467 191 V N 5.602 125.151 119.914 -0.608 0.000 2.304 191 V HA 0.074 4.197 4.120 0.005 0.000 0.269 191 V C 1.480 177.263 176.094 -0.519 0.000 1.036 191 V CA -0.578 61.320 62.300 -0.670 0.000 0.840 191 V CB 1.062 32.331 31.823 -0.924 0.000 1.036 191 V HN 0.550 nan 8.190 nan 0.000 0.466 192 V N 2.023 121.702 119.914 -0.391 0.000 3.461 192 V HA 0.670 4.793 4.120 0.005 0.000 0.267 192 V C 0.854 176.592 176.094 -0.593 0.000 1.186 192 V CA 1.153 63.136 62.300 -0.528 0.000 1.154 192 V CB -0.548 30.844 31.823 -0.718 0.000 0.802 192 V HN 0.985 nan 8.190 nan 0.000 0.474 193 G N -0.939 107.587 108.800 -0.456 0.000 2.336 193 G HA2 0.444 4.406 3.960 0.005 0.000 0.286 193 G HA3 0.444 4.406 3.960 0.005 0.000 0.286 193 G C -1.594 173.169 174.900 -0.228 0.000 1.269 193 G CA 0.055 44.894 45.100 -0.434 0.000 0.873 193 G HN 0.438 nan 8.290 nan 0.000 0.494 194 V N 0.294 120.197 119.914 -0.018 0.000 2.735 194 V HA 0.835 4.957 4.120 0.005 0.000 0.310 194 V C 0.005 176.136 176.094 0.062 0.000 1.061 194 V CA -0.169 62.165 62.300 0.057 0.000 0.913 194 V CB 1.615 33.581 31.823 0.237 0.000 1.005 194 V HN 1.419 nan 8.190 nan 0.000 0.428 195 S N 3.803 119.503 115.700 -0.000 0.000 2.536 195 S HA 0.897 5.370 4.470 0.005 0.000 0.287 195 S C -1.113 173.498 174.600 0.019 0.000 1.101 195 S CA -0.551 57.606 58.200 -0.071 0.000 0.950 195 S CB 1.575 64.703 63.200 -0.120 0.000 1.056 195 S HN 0.841 nan 8.310 nan 0.000 0.481 196 F N 0.872 120.802 119.950 -0.032 0.000 2.603 196 F HA 0.766 5.297 4.527 0.005 0.000 0.317 196 F C -0.794 175.007 175.800 0.002 0.000 1.066 196 F CA -1.073 56.905 58.000 -0.036 0.000 0.941 196 F CB 1.139 40.088 39.000 -0.085 0.000 1.291 196 F HN 0.740 nan 8.300 nan 0.000 0.472 197 H N 0.897 120.022 119.070 0.091 0.000 2.727 197 H HA 0.530 5.089 4.556 0.005 0.000 0.330 197 H C -0.043 175.301 175.328 0.026 0.000 0.986 197 H CA -0.677 55.380 56.048 0.016 0.000 1.251 197 H CB 1.998 31.768 29.762 0.013 0.000 1.493 197 H HN 0.588 nan 8.280 nan 0.000 0.515 198 V N 3.677 123.433 119.914 -0.264 0.000 2.270 198 V HA 0.124 4.247 4.120 0.005 0.000 0.245 198 V C 1.220 177.265 176.094 -0.082 0.000 1.043 198 V CA 1.434 63.564 62.300 -0.283 0.000 1.014 198 V CB -0.983 30.406 31.823 -0.723 0.000 0.645 198 V HN 1.136 nan 8.190 nan 0.000 0.447 199 G N -0.648 108.153 108.800 0.002 0.000 2.697 199 G HA2 -0.121 3.842 3.960 0.005 0.000 0.686 199 G HA3 -0.121 3.842 3.960 0.005 0.000 0.686 199 G C 0.259 175.205 174.900 0.077 0.000 1.179 199 G CA -0.138 45.055 45.100 0.156 0.000 0.765 199 G HN 0.183 nan 8.290 nan 0.000 0.649 200 S N 0.304 116.075 115.700 0.119 0.000 2.402 200 S HA 0.072 4.545 4.470 0.005 0.000 0.229 200 S C 2.248 176.901 174.600 0.088 0.000 1.021 200 S CA 1.544 59.814 58.200 0.117 0.000 0.974 200 S CB 0.060 63.340 63.200 0.134 0.000 0.800 200 S HN 1.864 nan 8.310 nan 0.000 0.484 201 G N 1.271 110.109 108.800 0.063 0.000 3.352 201 G HA2 0.115 4.077 3.960 0.005 0.000 0.236 201 G HA3 0.115 4.077 3.960 0.005 0.000 0.236 201 G C 0.241 175.159 174.900 0.030 0.000 1.324 201 G CA -0.326 44.799 45.100 0.042 0.000 1.404 201 G HN 0.576 nan 8.290 nan 0.000 0.542 202 C N 0.810 120.133 119.300 0.038 0.000 2.416 202 C HA 0.578 5.041 4.460 0.005 0.000 0.355 202 C C 1.850 176.870 174.990 0.050 0.000 1.211 202 C CA 0.164 59.200 59.018 0.030 0.000 1.699 202 C CB -0.105 27.653 27.740 0.029 0.000 2.310 202 C HN 0.351 nan 8.230 nan 0.000 0.539 203 T N 2.267 116.842 114.554 0.034 0.000 2.866 203 T HA 0.031 4.383 4.350 0.005 0.000 0.250 203 T C 0.533 175.256 174.700 0.040 0.000 1.033 203 T CA 1.040 63.162 62.100 0.036 0.000 1.145 203 T CB -0.370 68.511 68.868 0.023 0.000 0.866 203 T HN 0.835 nan 8.240 nan 0.000 0.434 204 D N 1.093 121.512 120.400 0.032 0.000 2.308 204 D HA 0.274 4.917 4.640 0.005 0.000 0.251 204 D C -1.739 174.606 176.300 0.075 0.000 1.127 204 D CA -2.259 51.762 54.000 0.035 0.000 0.876 204 D CB 1.836 42.645 40.800 0.015 0.000 1.176 204 D HN 0.115 nan 8.370 nan 0.000 0.446 205 P HA -0.042 nan 4.420 nan 0.000 0.222 205 P C 0.977 178.362 177.300 0.142 0.000 1.153 205 P CA 0.406 63.578 63.100 0.120 0.000 0.798 205 P CB 0.430 32.141 31.700 0.020 0.000 0.796 206 E N -0.336 119.904 120.200 0.068 0.000 2.147 206 E HA -0.161 4.192 4.350 0.005 0.000 0.199 206 E C 1.812 178.425 176.600 0.022 0.000 1.005 206 E CA 1.476 57.899 56.400 0.039 0.000 0.810 206 E CB -1.281 28.425 29.700 0.011 0.000 0.736 206 E HN 0.264 nan 8.360 nan 0.000 0.460 207 T N 0.860 115.419 114.554 0.009 0.000 2.685 207 T HA -0.189 4.164 4.350 0.005 0.000 0.268 207 T C 1.674 176.260 174.700 -0.190 0.000 1.034 207 T CA 1.398 63.438 62.100 -0.101 0.000 1.149 207 T CB -0.439 68.346 68.868 -0.138 0.000 0.860 207 T HN 0.115 nan 8.240 nan 0.000 0.449 208 F N 1.127 121.001 119.950 -0.126 0.000 2.046 208 F HA -0.157 4.373 4.527 0.005 0.000 0.297 208 F C 2.617 178.284 175.800 -0.221 0.000 1.123 208 F CA 0.975 58.896 58.000 -0.132 0.000 1.199 208 F CB -1.090 37.890 39.000 -0.034 0.000 0.972 208 F HN -0.060 nan 8.300 nan 0.000 0.474 209 V N -0.009 119.942 119.914 0.062 0.000 2.250 209 V HA -0.400 3.723 4.120 0.005 0.000 0.250 209 V C 2.300 178.283 176.094 -0.186 0.000 1.060 209 V CA 2.304 64.582 62.300 -0.036 0.000 1.030 209 V CB -1.127 30.710 31.823 0.023 0.000 0.643 209 V HN 0.348 nan 8.190 nan 0.000 0.445 210 Q N 0.951 120.651 119.800 -0.167 0.000 2.062 210 Q HA -0.243 4.100 4.340 0.005 0.000 0.209 210 Q C 2.106 177.903 176.000 -0.339 0.000 0.996 210 Q CA 2.829 58.506 55.803 -0.210 0.000 0.859 210 Q CB -0.802 27.839 28.738 -0.162 0.000 0.920 210 Q HN 0.608 nan 8.270 nan 0.000 0.415 211 A N -0.277 122.247 122.820 -0.495 0.000 1.930 211 A HA -0.105 4.218 4.320 0.005 0.000 0.217 211 A C 2.169 179.257 177.584 -0.826 0.000 1.175 211 A CA 1.487 53.035 52.037 -0.817 0.000 0.627 211 A CB -0.687 17.437 19.000 -1.460 0.000 0.815 211 A HN 0.497 nan 8.150 nan 0.000 0.443 212 I N -0.774 119.401 120.570 -0.658 0.000 2.315 212 I HA -0.196 3.977 4.170 0.005 0.000 0.248 212 I C 2.782 178.672 176.117 -0.379 0.000 1.117 212 I CA 1.436 62.527 61.300 -0.348 0.000 1.404 212 I CB -0.142 37.753 38.000 -0.175 0.000 1.071 212 I HN 0.363 nan 8.210 nan 0.000 0.419 213 S N 0.289 115.592 115.700 -0.662 0.000 2.383 213 S HA -0.201 4.272 4.470 0.005 0.000 0.227 213 S C 1.758 176.192 174.600 -0.276 0.000 1.026 213 S CA 1.631 59.353 58.200 -0.797 0.000 0.981 213 S CB -0.253 62.588 63.200 -0.599 0.000 0.818 213 S HN 0.379 nan 8.310 nan 0.000 0.472 214 D N 1.238 121.510 120.400 -0.213 0.000 2.149 214 D HA 0.065 4.708 4.640 0.005 0.000 0.201 214 D C 2.194 178.503 176.300 0.014 0.000 0.972 214 D CA 1.168 55.113 54.000 -0.092 0.000 0.835 214 D CB -0.544 40.182 40.800 -0.123 0.000 0.966 214 D HN 0.484 nan 8.370 nan 0.000 0.476 215 A N 1.154 123.999 122.820 0.042 0.000 1.898 215 A HA -0.187 4.136 4.320 0.005 0.000 0.216 215 A C 2.179 180.039 177.584 0.459 0.000 1.181 215 A CA 1.715 53.913 52.037 0.269 0.000 0.620 215 A CB -0.407 18.763 19.000 0.284 0.000 0.819 215 A HN 0.083 nan 8.150 nan 0.000 0.442 216 R N 0.076 120.795 120.500 0.365 0.000 2.105 216 R HA -0.166 4.177 4.340 0.005 0.000 0.239 216 R C 2.149 178.547 176.300 0.163 0.000 1.135 216 R CA 2.086 58.261 56.100 0.124 0.000 0.967 216 R CB -1.682 28.651 30.300 0.054 0.000 0.861 216 R HN 0.579 nan 8.270 nan 0.000 0.442 217 C N -0.859 118.529 119.300 0.147 0.000 2.432 217 C HA -0.024 4.439 4.460 0.005 0.000 0.277 217 C C 2.503 177.584 174.990 0.152 0.000 1.249 217 C CA 1.048 60.139 59.018 0.122 0.000 1.725 217 C CB -0.953 26.832 27.740 0.075 0.000 2.028 217 C HN 0.411 nan 8.230 nan 0.000 0.477 218 V N 0.286 120.309 119.914 0.182 0.000 2.407 218 V HA -0.150 3.973 4.120 0.005 0.000 0.248 218 V C 2.238 178.444 176.094 0.186 0.000 1.055 218 V CA 2.228 64.620 62.300 0.154 0.000 1.049 218 V CB -1.020 30.875 31.823 0.121 0.000 0.662 218 V HN 0.515 nan 8.190 nan 0.000 0.455 219 F N 0.879 120.891 119.950 0.103 0.000 2.161 219 F HA -0.178 4.352 4.527 0.005 0.000 0.300 219 F C 2.223 178.065 175.800 0.071 0.000 1.089 219 F CA 1.919 59.980 58.000 0.101 0.000 1.282 219 F CB -0.403 38.660 39.000 0.105 0.000 1.010 219 F HN 0.241 nan 8.300 nan 0.000 0.485 220 D N -0.464 120.075 120.400 0.232 0.000 2.085 220 D HA -0.162 4.480 4.640 0.005 0.000 0.199 220 D C 2.496 178.862 176.300 0.109 0.000 0.981 220 D CA 1.134 55.217 54.000 0.138 0.000 0.834 220 D CB -0.556 40.303 40.800 0.098 0.000 0.992 220 D HN 0.171 nan 8.370 nan 0.000 0.457 221 M N 0.505 120.167 119.600 0.102 0.000 2.146 221 M HA -0.176 4.307 4.480 0.005 0.000 0.256 221 M C 2.164 178.525 176.300 0.101 0.000 1.075 221 M CA 1.940 57.292 55.300 0.086 0.000 1.082 221 M CB -0.617 32.029 32.600 0.078 0.000 1.355 221 M HN 0.092 nan 8.290 nan 0.000 0.402 222 G N -0.959 107.906 108.800 0.108 0.000 2.408 222 G HA2 0.034 3.996 3.960 0.005 0.000 0.215 222 G HA3 0.034 3.996 3.960 0.005 0.000 0.215 222 G C 1.570 176.578 174.900 0.179 0.000 1.156 222 G CA 0.764 45.957 45.100 0.155 0.000 0.793 222 G HN 0.554 nan 8.290 nan 0.000 0.535 223 A N 0.960 123.855 122.820 0.125 0.000 1.898 223 A HA 0.041 4.364 4.320 0.005 0.000 0.216 223 A C 2.047 179.668 177.584 0.061 0.000 1.181 223 A CA 1.728 53.826 52.037 0.101 0.000 0.620 223 A CB -0.412 18.649 19.000 0.101 0.000 0.819 223 A HN 0.403 nan 8.150 nan 0.000 0.442 224 E N -0.341 119.895 120.200 0.060 0.000 2.169 224 E HA -0.202 4.151 4.350 0.005 0.000 0.202 224 E C 1.388 177.995 176.600 0.013 0.000 1.016 224 E CA 1.901 58.323 56.400 0.037 0.000 0.817 224 E CB -0.299 29.426 29.700 0.043 0.000 0.736 224 E HN 0.643 nan 8.360 nan 0.000 0.462 225 V N -3.449 116.473 119.914 0.013 0.000 3.271 225 V HA 0.458 4.581 4.120 0.005 0.000 0.327 225 V C 0.863 176.848 176.094 -0.181 0.000 1.389 225 V CA 0.146 62.414 62.300 -0.053 0.000 1.156 225 V CB 0.111 31.924 31.823 -0.018 0.000 1.103 225 V HN 0.240 nan 8.190 nan 0.000 0.453 226 G N 0.197 108.926 108.800 -0.119 0.000 2.171 226 G HA2 -0.244 3.718 3.960 0.005 0.000 0.238 226 G HA3 -0.244 3.718 3.960 0.005 0.000 0.238 226 G C -0.473 174.290 174.900 -0.227 0.000 1.039 226 G CA -0.134 44.871 45.100 -0.159 0.000 0.759 226 G HN 0.411 nan 8.290 nan 0.000 0.501 227 F N 0.972 120.917 119.950 -0.007 0.000 2.410 227 F HA 0.621 5.151 4.527 0.005 0.000 0.349 227 F C 1.061 176.854 175.800 -0.011 0.000 1.117 227 F CA -0.766 57.220 58.000 -0.023 0.000 1.104 227 F CB 2.164 41.130 39.000 -0.057 0.000 1.122 227 F HN 0.036 nan 8.300 nan 0.000 0.483 228 S N 6.062 121.912 115.700 0.250 0.000 3.940 228 S HA 0.352 4.825 4.470 0.005 0.000 0.210 228 S C -0.046 174.672 174.600 0.197 0.000 1.419 228 S CA -0.600 57.717 58.200 0.195 0.000 0.912 228 S CB -0.776 62.533 63.200 0.182 0.000 1.489 228 S HN 0.481 nan 8.310 nan 0.000 0.469 229 M N 3.957 123.608 119.600 0.086 0.000 2.162 229 M HA 0.219 4.702 4.480 0.005 0.000 0.356 229 M C 0.030 176.456 176.300 0.210 0.000 1.303 229 M CA -0.177 55.037 55.300 -0.142 0.000 1.116 229 M CB 0.679 32.834 32.600 -0.742 0.000 1.632 229 M HN 0.750 nan 8.290 nan 0.000 0.469 230 Y N 2.017 122.437 120.300 0.200 0.000 2.588 230 Y HA 0.647 5.199 4.550 0.004 0.000 0.247 230 Y C -0.887 175.229 175.900 0.358 0.000 1.157 230 Y CA -0.788 57.510 58.100 0.329 0.000 1.215 230 Y CB 0.318 38.892 38.460 0.190 0.000 1.245 230 Y HN 0.514 nan 8.280 nan 0.000 0.534 231 L N 2.326 123.665 121.223 0.192 0.000 2.376 231 L HA 0.620 4.963 4.340 0.005 0.000 0.275 231 L C -1.773 175.276 176.870 0.298 0.000 0.987 231 L CA -1.220 53.718 54.840 0.163 0.000 0.828 231 L CB 2.030 44.003 42.059 -0.142 0.000 1.249 231 L HN 0.267 nan 8.230 nan 0.000 0.409 232 L N 4.928 126.241 121.223 0.149 0.000 2.319 232 L HA 0.566 4.909 4.340 0.005 0.000 0.281 232 L C -1.212 175.603 176.870 -0.091 0.000 1.005 232 L CA -0.009 54.822 54.840 -0.015 0.000 0.828 232 L CB 1.432 43.226 42.059 -0.442 0.000 1.227 232 L HN 0.535 nan 8.230 nan 0.000 0.415 233 D N 4.808 125.131 120.400 -0.128 0.000 2.349 233 D HA 0.233 4.876 4.640 0.005 0.000 0.232 233 D C 0.710 176.750 176.300 -0.433 0.000 1.071 233 D CA -0.333 53.546 54.000 -0.202 0.000 0.832 233 D CB 1.229 41.917 40.800 -0.187 0.000 1.086 233 D HN 0.673 nan 8.370 nan 0.000 0.504 234 I N 1.253 121.580 120.570 -0.405 0.000 3.861 234 I HA 0.428 4.601 4.170 0.005 0.000 0.329 234 I C 0.972 176.718 176.117 -0.618 0.000 1.321 234 I CA -0.130 60.683 61.300 -0.811 0.000 1.126 234 I CB -0.200 37.739 38.000 -0.103 0.000 1.018 234 I HN 0.461 nan 8.210 nan 0.000 0.407 235 G N 1.006 109.599 108.800 -0.346 0.000 2.562 235 G HA2 -0.057 3.906 3.960 0.005 0.000 0.250 235 G HA3 -0.057 3.906 3.960 0.005 0.000 0.250 235 G C 0.007 174.951 174.900 0.075 0.000 1.269 235 G CA -0.326 44.670 45.100 -0.172 0.000 0.919 235 G HN 0.830 nan 8.290 nan 0.000 0.574 236 G N -3.201 105.520 108.800 -0.132 0.000 3.264 236 G HA2 0.759 4.722 3.960 0.005 0.000 0.168 236 G HA3 0.759 4.722 3.960 0.005 0.000 0.168 236 G C 1.254 176.153 174.900 -0.001 0.000 1.145 236 G CA 1.146 46.444 45.100 0.330 0.000 0.855 236 G HN 2.636 nan 8.290 nan 0.000 0.629 237 G N -1.666 107.267 108.800 0.221 0.000 2.148 237 G HA2 -0.158 3.805 3.960 0.005 0.000 0.203 237 G HA3 -0.158 3.805 3.960 0.005 0.000 0.203 237 G C 0.070 175.023 174.900 0.089 0.000 0.993 237 G CA 0.008 45.167 45.100 0.097 0.000 0.661 237 G HN 0.548 nan 8.290 nan 0.000 0.518 238 F N 1.347 121.515 119.950 0.363 0.000 2.399 238 F HA 0.519 5.049 4.527 0.004 0.000 0.342 238 F C -1.330 174.699 175.800 0.383 0.000 1.106 238 F CA -2.118 56.116 58.000 0.389 0.000 1.196 238 F CB 0.802 40.059 39.000 0.429 0.000 1.163 238 F HN -0.116 nan 8.300 nan 0.000 0.547 239 P HA 0.204 nan 4.420 nan 0.000 0.274 239 P C 0.291 177.811 177.300 0.368 0.000 1.237 239 P CA -0.238 63.085 63.100 0.371 0.000 0.793 239 P CB 0.875 32.757 31.700 0.303 0.000 0.977 240 G N -0.799 108.142 108.800 0.235 0.000 3.324 240 G HA2 0.319 4.282 3.960 0.005 0.000 0.251 240 G HA3 0.319 4.282 3.960 0.005 0.000 0.251 240 G C -0.148 174.783 174.900 0.051 0.000 1.072 240 G CA 0.103 45.262 45.100 0.099 0.000 0.787 240 G HN 0.648 nan 8.290 nan 0.000 0.537 241 S N -1.267 114.497 115.700 0.108 0.000 2.570 241 S HA 0.426 4.899 4.470 0.005 0.000 0.270 241 S C 0.015 174.683 174.600 0.113 0.000 1.149 241 S CA -0.524 57.731 58.200 0.093 0.000 0.837 241 S CB 1.959 65.221 63.200 0.103 0.000 1.124 241 S HN -0.164 nan 8.310 nan 0.000 0.465 242 E N 0.829 121.086 120.200 0.095 0.000 2.418 242 E HA 0.029 4.382 4.350 0.005 0.000 0.197 242 E C 0.261 176.917 176.600 0.093 0.000 1.026 242 E CA 0.687 57.145 56.400 0.097 0.000 0.862 242 E CB -0.297 29.450 29.700 0.079 0.000 0.799 242 E HN 0.765 nan 8.360 nan 0.000 0.518 243 D N 0.584 121.042 120.400 0.096 0.000 3.060 243 D HA 0.044 4.687 4.640 0.005 0.000 0.245 243 D C -0.323 176.038 176.300 0.103 0.000 1.274 243 D CA -0.298 53.757 54.000 0.092 0.000 0.864 243 D CB -0.244 40.612 40.800 0.094 0.000 1.073 243 D HN -0.114 nan 8.370 nan 0.000 0.473 244 V N -2.937 117.040 119.914 0.105 0.000 3.102 244 V HA 0.490 4.613 4.120 0.005 0.000 0.312 244 V C 1.157 177.306 176.094 0.091 0.000 1.135 244 V CA -1.005 61.361 62.300 0.109 0.000 1.022 244 V CB 2.031 33.933 31.823 0.133 0.000 1.056 244 V HN -0.137 nan 8.190 nan 0.000 0.436 245 K N 0.249 120.698 120.400 0.082 0.000 2.005 245 K HA 0.190 4.512 4.320 0.005 0.000 0.206 245 K C 0.809 177.448 176.600 0.065 0.000 1.044 245 K CA 0.878 57.203 56.287 0.064 0.000 0.942 245 K CB -0.054 32.477 32.500 0.051 0.000 0.727 245 K HN 0.669 nan 8.250 nan 0.000 0.439 246 L N 3.403 124.670 121.223 0.072 0.000 2.407 246 L HA 0.085 4.428 4.340 0.005 0.000 0.282 246 L C -0.687 176.243 176.870 0.100 0.000 1.110 246 L CA 0.267 55.149 54.840 0.071 0.000 0.863 246 L CB 0.263 42.362 42.059 0.066 0.000 1.207 246 L HN 0.001 nan 8.230 nan 0.000 0.454 247 K N 3.853 124.309 120.400 0.093 0.000 2.107 247 K HA 0.076 4.399 4.320 0.005 0.000 0.251 247 K C 0.800 177.507 176.600 0.178 0.000 1.012 247 K CA -0.540 55.832 56.287 0.142 0.000 0.920 247 K CB 0.650 33.220 32.500 0.117 0.000 1.033 247 K HN 0.489 nan 8.250 nan 0.000 0.478 248 F N 2.402 122.411 119.950 0.100 0.000 2.027 248 F HA -0.268 4.262 4.527 0.005 0.000 0.297 248 F C 1.852 177.653 175.800 0.001 0.000 1.129 248 F CA 2.107 60.167 58.000 0.100 0.000 1.195 248 F CB -0.170 38.923 39.000 0.155 0.000 0.960 248 F HN 0.636 nan 8.300 nan 0.000 0.485 249 E N 0.036 120.137 120.200 -0.164 0.000 2.150 249 E HA -0.192 4.161 4.350 0.005 0.000 0.193 249 E C 2.148 178.585 176.600 -0.271 0.000 0.985 249 E CA 1.202 57.388 56.400 -0.357 0.000 0.814 249 E CB -0.342 29.285 29.700 -0.123 0.000 0.752 249 E HN 0.639 nan 8.360 nan 0.000 0.466 250 E N 0.402 120.517 120.200 -0.143 0.000 2.070 250 E HA -0.226 4.127 4.350 0.005 0.000 0.197 250 E C 1.831 178.330 176.600 -0.168 0.000 1.004 250 E CA 1.350 57.682 56.400 -0.113 0.000 0.805 250 E CB -0.116 29.557 29.700 -0.045 0.000 0.744 250 E HN 0.276 nan 8.360 nan 0.000 0.451 251 I N 0.742 121.183 120.570 -0.214 0.000 2.226 251 I HA -0.255 3.917 4.170 0.005 0.000 0.245 251 I C 2.765 178.629 176.117 -0.422 0.000 1.100 251 I CA 1.631 62.743 61.300 -0.313 0.000 1.374 251 I CB -0.616 37.184 38.000 -0.333 0.000 1.057 251 I HN 0.321 nan 8.210 nan 0.000 0.413 252 T N -1.341 112.906 114.554 -0.512 0.000 3.035 252 T HA -0.023 4.330 4.350 0.005 0.000 0.268 252 T C 1.916 176.416 174.700 -0.333 0.000 1.109 252 T CA 0.968 62.757 62.100 -0.519 0.000 1.119 252 T CB -0.637 67.787 68.868 -0.739 0.000 0.900 252 T HN 0.421 nan 8.240 nan 0.000 0.503 253 G N 1.514 110.155 108.800 -0.265 0.000 2.418 253 G HA2 -0.103 3.860 3.960 0.005 0.000 0.217 253 G HA3 -0.103 3.860 3.960 0.005 0.000 0.217 253 G C 1.614 176.435 174.900 -0.131 0.000 1.158 253 G CA 1.152 46.150 45.100 -0.170 0.000 0.771 253 G HN 0.828 nan 8.290 nan 0.000 0.545 254 V N -1.859 117.971 119.914 -0.140 0.000 3.608 254 V HA 0.373 4.495 4.120 0.005 0.000 0.269 254 V C 2.146 178.196 176.094 -0.073 0.000 1.245 254 V CA 0.373 62.623 62.300 -0.083 0.000 1.138 254 V CB -0.122 31.669 31.823 -0.054 0.000 0.841 254 V HN 0.326 nan 8.190 nan 0.000 0.451 255 I N 0.490 120.975 120.570 -0.141 0.000 2.364 255 I HA 0.011 4.183 4.170 0.005 0.000 0.241 255 I C 2.488 178.574 176.117 -0.050 0.000 1.082 255 I CA 0.934 62.173 61.300 -0.101 0.000 1.401 255 I CB -0.347 37.528 38.000 -0.208 0.000 1.126 255 I HN 0.247 nan 8.210 nan 0.000 0.429 256 N N 1.148 119.789 118.700 -0.097 0.000 2.060 256 N HA -0.175 4.568 4.740 0.005 0.000 0.195 256 N C -0.823 174.680 175.510 -0.011 0.000 1.028 256 N CA 1.776 54.788 53.050 -0.064 0.000 0.861 256 N CB -1.845 36.582 38.487 -0.099 0.000 1.029 256 N HN 0.237 nan 8.380 nan 0.000 0.428 257 P HA -0.110 nan 4.420 nan 0.000 0.213 257 P C 1.258 178.605 177.300 0.077 0.000 1.170 257 P CA 1.984 65.096 63.100 0.020 0.000 0.902 257 P CB -0.194 31.510 31.700 0.008 0.000 0.789 258 A N -0.948 121.938 122.820 0.111 0.000 1.940 258 A HA -0.186 4.137 4.320 0.005 0.000 0.219 258 A C 2.279 180.048 177.584 0.308 0.000 1.176 258 A CA 1.537 53.714 52.037 0.233 0.000 0.631 258 A CB -1.658 17.441 19.000 0.166 0.000 0.814 258 A HN 0.107 nan 8.150 nan 0.000 0.446 259 L N -0.751 120.585 121.223 0.189 0.000 2.023 259 L HA -0.149 4.194 4.340 0.005 0.000 0.205 259 L C 2.059 179.053 176.870 0.208 0.000 1.073 259 L CA 1.458 56.419 54.840 0.202 0.000 0.745 259 L CB -0.715 41.401 42.059 0.094 0.000 0.900 259 L HN 0.293 nan 8.230 nan 0.000 0.435 260 D N 0.015 120.486 120.400 0.118 0.000 2.221 260 D HA -0.204 4.439 4.640 0.005 0.000 0.204 260 D C 2.004 178.337 176.300 0.056 0.000 0.982 260 D CA 1.150 55.196 54.000 0.077 0.000 0.857 260 D CB 0.066 40.886 40.800 0.034 0.000 0.934 260 D HN 0.250 nan 8.370 nan 0.000 0.475 261 K N -0.322 120.118 120.400 0.068 0.000 1.980 261 K HA -0.109 4.214 4.320 0.005 0.000 0.208 261 K C 1.724 178.249 176.600 -0.126 0.000 1.043 261 K CA 1.034 57.279 56.287 -0.070 0.000 0.938 261 K CB -0.126 32.289 32.500 -0.141 0.000 0.724 261 K HN 0.135 nan 8.250 nan 0.000 0.438 262 Y N -1.653 118.673 120.300 0.044 0.000 2.500 262 Y HA 0.174 4.727 4.550 0.005 0.000 0.270 262 Y C 0.135 175.859 175.900 -0.293 0.000 1.134 262 Y CA -0.132 57.928 58.100 -0.067 0.000 1.293 262 Y CB 0.572 39.064 38.460 0.054 0.000 1.063 262 Y HN -0.052 nan 8.280 nan 0.000 0.534 263 F N 0.817 120.811 119.950 0.072 0.000 2.576 263 F HA 0.334 4.864 4.527 0.005 0.000 0.365 263 F C -2.490 173.310 175.800 0.000 0.000 1.506 263 F CA -2.524 55.469 58.000 -0.011 0.000 1.113 263 F CB 0.530 39.500 39.000 -0.049 0.000 1.293 263 F HN -0.195 nan 8.300 nan 0.000 0.540 264 P HA -0.023 nan 4.420 nan 0.000 0.265 264 P C 0.863 178.206 177.300 0.071 0.000 1.187 264 P CA 0.485 63.619 63.100 0.057 0.000 0.766 264 P CB 1.225 32.931 31.700 0.009 0.000 0.820 265 S N 1.227 116.968 115.700 0.068 0.000 2.447 265 S HA -0.170 4.302 4.470 0.005 0.000 0.233 265 S C 1.248 175.887 174.600 0.065 0.000 1.006 265 S CA 1.113 59.358 58.200 0.075 0.000 0.957 265 S CB -0.927 62.310 63.200 0.062 0.000 0.773 265 S HN 0.556 nan 8.310 nan 0.000 0.507 266 D N 2.714 123.142 120.400 0.047 0.000 2.350 266 D HA -0.092 4.551 4.640 0.005 0.000 0.216 266 D C 1.661 177.990 176.300 0.048 0.000 0.968 266 D CA 1.046 55.070 54.000 0.040 0.000 0.894 266 D CB -0.785 40.030 40.800 0.026 0.000 0.909 266 D HN 0.624 nan 8.370 nan 0.000 0.520 267 S N -1.295 114.439 115.700 0.057 0.000 2.650 267 S HA 0.295 4.768 4.470 0.005 0.000 0.219 267 S C 1.859 176.527 174.600 0.114 0.000 0.960 267 S CA 0.199 58.440 58.200 0.070 0.000 0.925 267 S CB -0.674 62.550 63.200 0.041 0.000 0.775 267 S HN 0.511 nan 8.310 nan 0.000 0.525 268 G N 0.717 109.581 108.800 0.108 0.000 2.212 268 G HA2 -0.285 3.678 3.960 0.005 0.000 0.267 268 G HA3 -0.285 3.678 3.960 0.005 0.000 0.267 268 G C 0.246 175.254 174.900 0.179 0.000 1.002 268 G CA 0.420 45.592 45.100 0.120 0.000 0.729 268 G HN 0.877 nan 8.290 nan 0.000 0.517 269 V N 0.052 120.095 119.914 0.214 0.000 3.096 269 V HA 0.500 4.623 4.120 0.005 0.000 0.306 269 V C 1.037 177.275 176.094 0.240 0.000 1.088 269 V CA 0.024 62.498 62.300 0.290 0.000 1.129 269 V CB 1.301 33.318 31.823 0.324 0.000 1.014 269 V HN 0.478 nan 8.190 nan 0.000 0.486 270 R N 5.516 126.182 120.500 0.277 0.000 2.437 270 R HA 0.538 4.881 4.340 0.005 0.000 0.310 270 R C -1.204 175.194 176.300 0.164 0.000 0.955 270 R CA -0.616 55.615 56.100 0.220 0.000 0.851 270 R CB 1.159 31.620 30.300 0.268 0.000 1.161 270 R HN 0.745 nan 8.270 nan 0.000 0.446 271 I N 6.760 127.403 120.570 0.121 0.000 2.404 271 I HA 0.416 4.588 4.170 0.005 0.000 0.293 271 I C 0.348 176.533 176.117 0.114 0.000 0.992 271 I CA -0.987 60.353 61.300 0.067 0.000 1.149 271 I CB 1.599 39.613 38.000 0.023 0.000 1.315 271 I HN 0.571 nan 8.210 nan 0.000 0.446 272 I N 2.560 123.174 120.570 0.074 0.000 3.002 272 I HA 1.013 5.186 4.170 0.005 0.000 0.310 272 I C -0.836 175.343 176.117 0.104 0.000 1.087 272 I CA -0.649 60.725 61.300 0.123 0.000 1.017 272 I CB 2.326 40.310 38.000 -0.026 0.000 1.226 272 I HN 0.627 nan 8.210 nan 0.000 0.443 273 A N 2.651 125.585 122.820 0.189 0.000 2.527 273 A HA 0.688 5.010 4.320 0.005 0.000 0.293 273 A C -1.051 176.626 177.584 0.155 0.000 1.117 273 A CA -0.676 51.479 52.037 0.196 0.000 0.723 273 A CB 1.688 20.924 19.000 0.394 0.000 1.313 273 A HN 0.804 nan 8.150 nan 0.000 0.411 274 E N 1.557 121.867 120.200 0.183 0.000 2.969 274 E HA 0.279 4.631 4.350 0.005 0.000 0.213 274 E C -2.668 174.080 176.600 0.247 0.000 1.107 274 E CA -1.602 54.905 56.400 0.178 0.000 1.007 274 E CB 0.959 30.763 29.700 0.174 0.000 1.326 274 E HN 0.405 nan 8.360 nan 0.000 0.432 275 P HA 0.180 nan 4.420 nan 0.000 0.288 275 P C 0.098 177.631 177.300 0.389 0.000 1.267 275 P CA -0.106 63.202 63.100 0.345 0.000 0.815 275 P CB 2.227 34.035 31.700 0.180 0.000 0.989 276 G N 3.715 112.759 108.800 0.406 0.000 2.472 276 G HA2 -0.019 3.943 3.960 0.005 0.000 0.199 276 G HA3 -0.019 3.943 3.960 0.005 0.000 0.199 276 G C 1.267 176.394 174.900 0.379 0.000 1.547 276 G CA -0.113 45.171 45.100 0.308 0.000 0.701 276 G HN 0.495 nan 8.290 nan 0.000 0.623 277 R N -0.551 120.154 120.500 0.342 0.000 2.154 277 R HA -0.197 4.146 4.340 0.005 0.000 0.248 277 R C 2.188 178.648 176.300 0.268 0.000 1.155 277 R CA 1.957 58.232 56.100 0.290 0.000 0.979 277 R CB -1.117 29.402 30.300 0.365 0.000 0.869 277 R HN 0.420 nan 8.270 nan 0.000 0.452 278 Y N 0.971 121.413 120.300 0.236 0.000 2.165 278 Y HA -0.287 4.266 4.550 0.004 0.000 0.286 278 Y C 1.602 177.459 175.900 -0.071 0.000 1.155 278 Y CA 1.577 59.724 58.100 0.079 0.000 1.164 278 Y CB -0.375 38.126 38.460 0.069 0.000 0.978 278 Y HN 0.030 nan 8.280 nan 0.000 0.513 279 Y N -0.938 119.279 120.300 -0.138 0.000 2.263 279 Y HA -0.118 4.436 4.550 0.006 0.000 0.292 279 Y C 2.453 178.216 175.900 -0.229 0.000 1.130 279 Y CA 2.068 59.992 58.100 -0.293 0.000 1.179 279 Y CB -0.077 38.229 38.460 -0.258 0.000 0.998 279 Y HN 0.148 nan 8.280 nan 0.000 0.532 280 V N -4.622 115.314 119.914 0.037 0.000 3.635 280 V HA 0.393 4.516 4.120 0.005 0.000 0.266 280 V C 2.041 178.155 176.094 0.032 0.000 1.316 280 V CA 0.443 62.760 62.300 0.027 0.000 1.060 280 V CB -0.576 31.226 31.823 -0.034 0.000 0.820 280 V HN 0.131 nan 8.190 nan 0.000 0.447 281 A N 2.686 125.523 122.820 0.029 0.000 1.869 281 A HA -0.258 4.065 4.320 0.005 0.000 0.218 281 A C 2.542 180.194 177.584 0.112 0.000 1.203 281 A CA 3.404 55.481 52.037 0.066 0.000 0.638 281 A CB -1.203 17.853 19.000 0.094 0.000 0.831 281 A HN 1.044 nan 8.150 nan 0.000 0.450 282 S N -0.543 115.210 115.700 0.088 0.000 2.461 282 S HA 0.272 4.744 4.470 0.005 0.000 0.228 282 S C 1.979 176.673 174.600 0.158 0.000 1.005 282 S CA 1.041 59.307 58.200 0.110 0.000 0.942 282 S CB -0.528 62.705 63.200 0.056 0.000 0.776 282 S HN 1.043 nan 8.310 nan 0.000 0.514 283 A N 0.528 123.460 122.820 0.186 0.000 2.139 283 A HA 0.177 4.499 4.320 0.005 0.000 0.221 283 A C 0.370 178.154 177.584 0.334 0.000 1.159 283 A CA 0.781 52.970 52.037 0.253 0.000 0.662 283 A CB -0.618 18.555 19.000 0.289 0.000 0.796 283 A HN 0.532 nan 8.150 nan 0.000 0.463 284 F N -0.598 119.414 119.950 0.104 0.000 2.467 284 F HA 0.475 5.005 4.527 0.004 0.000 0.336 284 F C 0.196 176.118 175.800 0.203 0.000 1.123 284 F CA -0.539 57.568 58.000 0.178 0.000 0.964 284 F CB 2.042 41.154 39.000 0.188 0.000 1.136 284 F HN -0.236 nan 8.300 nan 0.000 0.447 285 T N 4.691 119.406 114.554 0.270 0.000 2.856 285 T HA 0.583 4.935 4.350 0.005 0.000 0.283 285 T C -1.375 173.301 174.700 -0.040 0.000 1.008 285 T CA -0.526 61.655 62.100 0.136 0.000 0.997 285 T CB 1.656 70.560 68.868 0.059 0.000 0.992 285 T HN 0.395 nan 8.240 nan 0.000 0.454 286 L N 3.056 124.174 121.223 -0.175 0.000 2.305 286 L HA 0.826 5.169 4.340 0.005 0.000 0.284 286 L C -0.543 176.175 176.870 -0.253 0.000 1.013 286 L CA -0.645 53.887 54.840 -0.513 0.000 0.819 286 L CB 0.673 42.334 42.059 -0.664 0.000 1.227 286 L HN 0.732 nan 8.230 nan 0.000 0.417 287 A N 5.784 128.311 122.820 -0.488 0.000 2.271 287 A HA 0.721 5.044 4.320 0.005 0.000 0.317 287 A C -0.583 177.025 177.584 0.040 0.000 1.245 287 A CA -0.262 51.584 52.037 -0.318 0.000 0.857 287 A CB 0.762 19.189 19.000 -0.956 0.000 1.175 287 A HN 1.022 nan 8.150 nan 0.000 0.512 288 V N 0.956 121.053 119.914 0.305 0.000 2.881 288 V HA 0.605 4.728 4.120 0.005 0.000 0.316 288 V C -0.092 176.089 176.094 0.144 0.000 1.070 288 V CA -1.166 61.293 62.300 0.265 0.000 0.976 288 V CB 1.946 33.935 31.823 0.277 0.000 1.038 288 V HN 0.833 nan 8.190 nan 0.000 0.446 289 N N 1.919 120.505 118.700 -0.189 0.000 2.392 289 N HA 0.430 5.173 4.740 0.005 0.000 0.283 289 N C -0.530 174.840 175.510 -0.233 0.000 1.003 289 N CA -0.680 52.058 53.050 -0.520 0.000 0.892 289 N CB 1.530 39.396 38.487 -1.036 0.000 1.193 289 N HN 0.796 nan 8.380 nan 0.000 0.487 290 I N 5.558 126.015 120.570 -0.188 0.000 2.769 290 I HA -0.093 4.080 4.170 0.005 0.000 0.285 290 I C 1.670 177.754 176.117 -0.055 0.000 1.173 290 I CA 0.384 61.640 61.300 -0.073 0.000 1.389 290 I CB 0.203 38.136 38.000 -0.112 0.000 1.404 290 I HN 0.600 nan 8.210 nan 0.000 0.544 291 I N 3.143 123.727 120.570 0.024 0.000 4.139 291 I HA 0.524 4.697 4.170 0.005 0.000 0.320 291 I C 0.827 176.971 176.117 0.045 0.000 1.290 291 I CA -0.017 61.288 61.300 0.008 0.000 1.253 291 I CB 0.331 38.330 38.000 -0.002 0.000 1.122 291 I HN 0.505 nan 8.210 nan 0.000 0.421 292 A N 1.049 123.945 122.820 0.126 0.000 2.564 292 A HA 0.839 5.161 4.320 0.005 0.000 0.288 292 A C -1.180 176.577 177.584 0.289 0.000 1.164 292 A CA -0.637 51.460 52.037 0.100 0.000 0.712 292 A CB 1.892 20.819 19.000 -0.122 0.000 1.303 292 A HN 0.170 nan 8.150 nan 0.000 0.418 293 K N 0.265 120.794 120.400 0.215 0.000 2.562 293 K HA 0.555 4.878 4.320 0.005 0.000 0.267 293 K C -1.876 174.826 176.600 0.170 0.000 0.938 293 K CA -0.469 55.981 56.287 0.272 0.000 0.840 293 K CB 1.816 34.466 32.500 0.251 0.000 1.390 293 K HN 0.673 nan 8.250 nan 0.000 0.428 294 K N 3.099 123.593 120.400 0.155 0.000 2.464 294 K HA 0.484 4.807 4.320 0.005 0.000 0.253 294 K C -1.074 175.538 176.600 0.019 0.000 0.933 294 K CA -0.719 55.611 56.287 0.071 0.000 0.801 294 K CB 1.916 34.451 32.500 0.059 0.000 1.271 294 K HN 0.421 nan 8.250 nan 0.000 0.430 295 I N 2.724 123.272 120.570 -0.037 0.000 2.354 295 I HA 0.318 4.491 4.170 0.005 0.000 0.292 295 I C -0.491 175.514 176.117 -0.187 0.000 0.989 295 I CA -1.082 60.106 61.300 -0.187 0.000 1.188 295 I CB 1.654 39.563 38.000 -0.151 0.000 1.342 295 I HN 0.201 nan 8.210 nan 0.000 0.457 296 V N 5.195 124.958 119.914 -0.251 0.000 2.540 296 V HA 0.563 4.685 4.120 0.005 0.000 0.302 296 V C -0.243 175.748 176.094 -0.171 0.000 1.035 296 V CA -0.808 61.394 62.300 -0.165 0.000 0.873 296 V CB 1.635 33.390 31.823 -0.114 0.000 0.992 296 V HN 0.413 nan 8.190 nan 0.000 0.428 312 Q N 0.944 120.535 119.800 -0.347 0.000 2.252 312 Q HA 0.150 4.493 4.340 0.005 0.000 0.195 312 Q C 0.636 176.501 176.000 -0.225 0.000 0.974 312 Q CA 1.867 57.567 55.803 -0.172 0.000 0.846 312 Q CB 0.506 29.194 28.738 -0.083 0.000 0.943 312 Q HN 0.707 nan 8.270 nan 0.000 0.516 313 T N -1.477 112.879 114.554 -0.331 0.000 2.885 313 T HA 0.676 5.029 4.350 0.005 0.000 0.285 313 T C -0.493 173.901 174.700 -0.511 0.000 1.019 313 T CA -0.661 61.283 62.100 -0.259 0.000 1.010 313 T CB 1.067 69.886 68.868 -0.082 0.000 1.022 313 T HN -0.116 nan 8.240 nan 0.000 0.466 314 F N 1.108 120.946 119.950 -0.187 0.000 2.480 314 F HA 0.634 5.164 4.527 0.005 0.000 0.329 314 F C 0.390 175.925 175.800 -0.442 0.000 1.091 314 F CA -1.296 56.450 58.000 -0.425 0.000 0.972 314 F CB 2.179 40.707 39.000 -0.787 0.000 1.150 314 F HN 0.356 nan 8.300 nan 0.000 0.467 315 M N 3.476 122.950 119.600 -0.210 0.000 2.227 315 M HA 0.420 4.903 4.480 0.005 0.000 0.335 315 M C -1.655 174.492 176.300 -0.256 0.000 1.053 315 M CA -0.608 54.601 55.300 -0.153 0.000 0.973 315 M CB 1.415 33.957 32.600 -0.096 0.000 1.623 315 M HN 0.433 nan 8.290 nan 0.000 0.434 316 Y N 1.563 121.914 120.300 0.086 0.000 2.409 316 Y HA 0.502 5.054 4.550 0.005 0.000 0.339 316 Y C -1.009 174.856 175.900 -0.058 0.000 1.033 316 Y CA -0.873 57.272 58.100 0.075 0.000 1.094 316 Y CB 1.135 39.619 38.460 0.041 0.000 1.210 316 Y HN 0.422 nan 8.280 nan 0.000 0.456 317 Y N 2.208 122.669 120.300 0.268 0.000 2.334 317 Y HA 0.524 5.076 4.550 0.004 0.000 0.336 317 Y C 0.116 176.077 175.900 0.100 0.000 0.960 317 Y CA -1.289 56.920 58.100 0.182 0.000 1.164 317 Y CB 1.062 39.576 38.460 0.090 0.000 1.155 317 Y HN 0.439 nan 8.280 nan 0.000 0.478 318 V N 0.205 120.225 119.914 0.177 0.000 2.975 318 V HA 0.550 4.673 4.120 0.005 0.000 0.318 318 V C 0.104 176.230 176.094 0.053 0.000 1.077 318 V CA -1.056 61.300 62.300 0.093 0.000 1.000 318 V CB 2.098 33.981 31.823 0.100 0.000 1.066 318 V HN 0.792 nan 8.190 nan 0.000 0.452 319 N N 0.416 119.130 118.700 0.024 0.000 2.575 319 N HA 0.329 5.072 4.740 0.005 0.000 0.275 319 N C -0.786 174.730 175.510 0.010 0.000 1.202 319 N CA -0.107 52.923 53.050 -0.032 0.000 0.945 319 N CB -0.029 38.448 38.487 -0.017 0.000 1.247 319 N HN 0.852 nan 8.380 nan 0.000 0.510 320 D N -1.367 119.078 120.400 0.076 0.000 2.803 320 D HA 0.620 5.263 4.640 0.005 0.000 0.218 320 D C -0.682 175.784 176.300 0.276 0.000 1.245 320 D CA -0.363 53.739 54.000 0.170 0.000 0.821 320 D CB 1.932 42.856 40.800 0.207 0.000 1.626 320 D HN 0.218 nan 8.370 nan 0.000 0.487 321 G N -0.287 108.691 108.800 0.296 0.000 3.222 321 G HA2 0.452 4.415 3.960 0.005 0.000 0.263 321 G HA3 0.452 4.415 3.960 0.005 0.000 0.263 321 G C 0.701 175.772 174.900 0.284 0.000 1.312 321 G CA -0.077 45.174 45.100 0.252 0.000 0.934 321 G HN 0.667 nan 8.290 nan 0.000 0.577 322 V N -2.454 117.531 119.914 0.119 0.000 3.461 322 V HA 0.187 4.310 4.120 0.005 0.000 0.267 322 V C 1.510 177.567 176.094 -0.061 0.000 1.186 322 V CA 1.043 63.338 62.300 -0.007 0.000 1.154 322 V CB -1.180 30.537 31.823 -0.178 0.000 0.802 322 V HN 0.569 nan 8.190 nan 0.000 0.474 323 Y N 1.479 121.867 120.300 0.147 0.000 2.500 323 Y HA 0.530 5.082 4.550 0.004 0.000 0.270 323 Y C 2.067 178.083 175.900 0.194 0.000 1.134 323 Y CA 0.455 58.662 58.100 0.178 0.000 1.293 323 Y CB 0.425 39.060 38.460 0.293 0.000 1.063 323 Y HN 0.428 nan 8.280 nan 0.000 0.534 324 G N -1.409 107.577 108.800 0.310 0.000 3.410 324 G HA2 0.035 3.998 3.960 0.005 0.000 0.189 324 G HA3 0.035 3.998 3.960 0.005 0.000 0.189 324 G C 1.203 176.179 174.900 0.127 0.000 1.404 324 G CA 0.181 45.416 45.100 0.225 0.000 0.898 324 G HN 0.021 nan 8.290 nan 0.000 0.650 325 S N 0.179 115.892 115.700 0.022 0.000 2.382 325 S HA -0.042 4.431 4.470 0.005 0.000 0.228 325 S C 1.732 176.173 174.600 -0.265 0.000 1.027 325 S CA 1.205 59.316 58.200 -0.148 0.000 0.991 325 S CB -0.356 62.675 63.200 -0.282 0.000 0.823 325 S HN 0.331 nan 8.310 nan 0.000 0.469 326 F N 2.583 122.523 119.950 -0.016 0.000 2.804 326 F HA 0.123 4.653 4.527 0.005 0.000 0.303 326 F C 1.648 177.411 175.800 -0.063 0.000 1.154 326 F CA -0.102 57.852 58.000 -0.077 0.000 1.401 326 F CB -1.159 37.743 39.000 -0.163 0.000 1.106 326 F HN 0.301 nan 8.300 nan 0.000 0.568 327 N N 0.499 119.262 118.700 0.106 0.000 2.258 327 N HA -0.277 4.466 4.740 0.005 0.000 0.187 327 N C 1.782 177.308 175.510 0.026 0.000 1.012 327 N CA 1.580 54.665 53.050 0.059 0.000 0.870 327 N CB -1.091 37.515 38.487 0.198 0.000 0.977 327 N HN 0.423 nan 8.380 nan 0.000 0.434 328 C N 0.153 119.496 119.300 0.071 0.000 2.410 328 C HA 0.025 4.488 4.460 0.005 0.000 0.281 328 C C 2.531 177.495 174.990 -0.043 0.000 1.318 328 C CA 0.000 59.046 59.018 0.047 0.000 1.776 328 C CB -1.862 25.922 27.740 0.073 0.000 1.942 328 C HN 0.725 nan 8.230 nan 0.000 0.508 329 I N -0.827 119.719 120.570 -0.040 0.000 2.614 329 I HA -0.054 4.119 4.170 0.005 0.000 0.258 329 I C 2.145 178.153 176.117 -0.183 0.000 1.189 329 I CA 1.521 62.766 61.300 -0.093 0.000 1.462 329 I CB -0.288 37.674 38.000 -0.063 0.000 1.092 329 I HN 0.220 nan 8.210 nan 0.000 0.442 330 L N -0.046 121.015 121.223 -0.269 0.000 2.115 330 L HA 0.030 4.373 4.340 0.005 0.000 0.200 330 L C 2.447 179.009 176.870 -0.514 0.000 1.094 330 L CA 1.685 56.275 54.840 -0.418 0.000 0.769 330 L CB -1.159 40.538 42.059 -0.603 0.000 0.931 330 L HN 0.081 nan 8.230 nan 0.000 0.455 331 Y N -0.679 119.453 120.300 -0.280 0.000 2.200 331 Y HA -0.170 4.384 4.550 0.006 0.000 0.290 331 Y C 2.168 177.823 175.900 -0.407 0.000 1.137 331 Y CA 1.409 59.331 58.100 -0.297 0.000 1.163 331 Y CB -0.379 37.983 38.460 -0.163 0.000 0.988 331 Y HN 0.238 nan 8.280 nan 0.000 0.518 332 D N -2.162 118.131 120.400 -0.178 0.000 2.369 332 D HA 0.034 4.677 4.640 0.005 0.000 0.211 332 D C -0.613 175.610 176.300 -0.129 0.000 1.077 332 D CA 0.160 54.059 54.000 -0.169 0.000 0.842 332 D CB -0.279 40.484 40.800 -0.061 0.000 0.947 332 D HN 0.352 nan 8.370 nan 0.000 0.509 333 H N -1.353 117.669 119.070 -0.081 0.000 2.750 333 H HA -0.151 4.408 4.556 0.005 0.000 0.327 333 H C -0.233 174.945 175.328 -0.250 0.000 1.199 333 H CA 0.212 56.167 56.048 -0.155 0.000 1.149 333 H CB -1.612 28.081 29.762 -0.114 0.000 1.543 333 H HN 0.196 nan 8.280 nan 0.000 0.427 334 A N 1.283 124.018 122.820 -0.142 0.000 2.293 334 A HA 0.547 4.870 4.320 0.005 0.000 0.302 334 A C -0.020 177.381 177.584 -0.307 0.000 1.119 334 A CA -0.618 51.340 52.037 -0.131 0.000 0.823 334 A CB 0.730 19.740 19.000 0.017 0.000 1.097 334 A HN 0.507 nan 8.150 nan 0.000 0.491 335 H N 1.159 120.296 119.070 0.110 0.000 2.539 335 H HA 0.449 5.008 4.556 0.005 0.000 0.332 335 H C -0.478 174.932 175.328 0.137 0.000 1.031 335 H CA -0.417 55.689 56.048 0.097 0.000 1.206 335 H CB 1.260 31.068 29.762 0.077 0.000 1.446 335 H HN 0.541 nan 8.280 nan 0.000 0.496 336 V N 0.932 121.000 119.914 0.257 0.000 2.547 336 V HA 0.499 4.622 4.120 0.005 0.000 0.299 336 V C -0.030 176.256 176.094 0.320 0.000 1.040 336 V CA -1.016 61.482 62.300 0.330 0.000 0.913 336 V CB 1.877 33.937 31.823 0.396 0.000 0.992 336 V HN 0.567 nan 8.190 nan 0.000 0.449 337 K N 4.825 125.404 120.400 0.298 0.000 2.339 337 K HA 0.498 4.820 4.320 0.005 0.000 0.264 337 K C -2.869 173.718 176.600 -0.022 0.000 0.986 337 K CA -1.629 54.746 56.287 0.146 0.000 0.866 337 K CB 2.049 34.604 32.500 0.092 0.000 1.103 337 K HN 0.537 nan 8.250 nan 0.000 0.441 338 P HA 0.179 nan 4.420 nan 0.000 0.282 338 P C -0.917 176.169 177.300 -0.356 0.000 1.262 338 P CA -0.528 62.224 63.100 -0.580 0.000 0.773 338 P CB 0.723 32.262 31.700 -0.268 0.000 0.879 339 L N 4.050 125.014 121.223 -0.431 0.000 2.334 339 L HA 0.348 4.691 4.340 0.005 0.000 0.276 339 L C 0.056 176.816 176.870 -0.185 0.000 1.014 339 L CA -0.853 53.856 54.840 -0.217 0.000 0.815 339 L CB 1.314 43.278 42.059 -0.159 0.000 1.268 339 L HN 0.222 nan 8.230 nan 0.000 0.428 340 L N 3.161 124.319 121.223 -0.108 0.000 2.361 340 L HA 0.113 4.456 4.340 0.005 0.000 0.278 340 L C 1.159 178.000 176.870 -0.048 0.000 1.113 340 L CA 0.002 54.794 54.840 -0.081 0.000 0.849 340 L CB 0.977 42.998 42.059 -0.064 0.000 1.155 340 L HN 0.823 nan 8.230 nan 0.000 0.452 341 Q N 3.662 123.449 119.800 -0.021 0.000 2.123 341 Q HA -0.121 4.222 4.340 0.005 0.000 0.199 341 Q C 0.524 176.526 176.000 0.003 0.000 0.966 341 Q CA 1.323 57.124 55.803 -0.003 0.000 0.845 341 Q CB 0.024 28.784 28.738 0.036 0.000 0.907 341 Q HN 0.357 nan 8.270 nan 0.000 0.439 342 K N 1.798 122.206 120.400 0.012 0.000 2.349 342 K HA 0.141 4.464 4.320 0.005 0.000 0.289 342 K C -0.756 175.843 176.600 -0.001 0.000 1.064 342 K CA -0.167 56.127 56.287 0.012 0.000 0.947 342 K CB 0.429 32.940 32.500 0.018 0.000 1.007 342 K HN 0.197 nan 8.250 nan 0.000 0.478 343 R N 5.124 125.625 120.500 0.002 0.000 2.485 343 R HA -0.032 4.311 4.340 0.005 0.000 0.304 343 R C -1.811 174.492 176.300 0.005 0.000 0.934 343 R CA -0.838 55.264 56.100 0.004 0.000 1.102 343 R CB -0.344 29.959 30.300 0.005 0.000 0.906 343 R HN 0.541 nan 8.270 nan 0.000 0.407 344 P HA 0.084 nan 4.420 nan 0.000 0.274 344 P C -0.789 176.524 177.300 0.023 0.000 1.231 344 P CA -0.271 62.835 63.100 0.010 0.000 0.790 344 P CB 0.770 32.492 31.700 0.037 0.000 0.951 345 K N 2.137 122.550 120.400 0.021 0.000 2.168 345 K HA 0.192 4.515 4.320 0.005 0.000 0.258 345 K C -1.423 175.207 176.600 0.049 0.000 1.010 345 K CA -1.284 55.022 56.287 0.030 0.000 0.929 345 K CB -0.115 32.401 32.500 0.027 0.000 0.998 345 K HN 0.377 nan 8.250 nan 0.000 0.479 346 P HA -0.023 nan 4.420 nan 0.000 0.279 346 P C -1.281 176.051 177.300 0.052 0.000 1.451 346 P CA 0.620 63.745 63.100 0.043 0.000 0.783 346 P CB -0.277 31.440 31.700 0.029 0.000 1.490 347 D N -1.081 119.365 120.400 0.077 0.000 3.703 347 D HA -0.038 4.604 4.640 0.005 0.000 0.140 347 D C -0.225 176.130 176.300 0.091 0.000 1.008 347 D CA -0.155 53.898 54.000 0.088 0.000 1.610 347 D CB -0.549 40.282 40.800 0.052 0.000 4.109 347 D HN -0.025 nan 8.370 nan 0.000 0.782 348 E N 1.886 122.164 120.200 0.130 0.000 2.673 348 E HA 0.090 4.442 4.350 0.005 0.000 0.215 348 E C -0.801 175.838 176.600 0.066 0.000 0.935 348 E CA -0.215 56.233 56.400 0.081 0.000 1.341 348 E CB 0.376 30.094 29.700 0.030 0.000 1.277 348 E HN 0.365 nan 8.360 nan 0.000 0.667 349 K N 0.527 120.990 120.400 0.105 0.000 6.074 349 K HA -0.150 4.173 4.320 0.005 0.000 0.850 349 K C -2.042 174.471 176.600 -0.145 0.000 2.043 349 K CA 0.322 56.592 56.287 -0.029 0.000 1.609 349 K CB -1.508 30.942 32.500 -0.083 0.000 2.376 349 K HN 0.078 nan 8.250 nan 0.000 0.262 350 Y N 3.373 123.483 120.300 -0.317 0.000 2.432 350 Y HA 0.660 5.213 4.550 0.005 0.000 0.322 350 Y C 0.373 176.022 175.900 -0.420 0.000 1.246 350 Y CA -0.112 57.868 58.100 -0.201 0.000 1.268 350 Y CB 1.072 39.494 38.460 -0.062 0.000 1.276 350 Y HN 0.435 nan 8.280 nan 0.000 0.499 351 Y N -1.515 118.956 120.300 0.286 0.000 2.609 351 Y HA 0.370 4.922 4.550 0.005 0.000 0.342 351 Y C -0.104 175.935 175.900 0.232 0.000 1.058 351 Y CA -1.365 56.891 58.100 0.260 0.000 1.055 351 Y CB 1.660 40.346 38.460 0.378 0.000 1.292 351 Y HN 0.337 nan 8.280 nan 0.000 0.476 352 S N 1.359 117.253 115.700 0.323 0.000 2.488 352 S HA 0.469 4.942 4.470 0.005 0.000 0.278 352 S C -0.697 174.039 174.600 0.226 0.000 1.259 352 S CA -0.162 58.165 58.200 0.212 0.000 1.061 352 S CB -0.236 63.039 63.200 0.126 0.000 0.910 352 S HN 0.569 nan 8.310 nan 0.000 0.491 353 S N 2.690 118.520 115.700 0.218 0.000 2.570 353 S HA 0.692 5.165 4.470 0.005 0.000 0.286 353 S C -0.836 173.844 174.600 0.134 0.000 1.099 353 S CA -0.972 57.350 58.200 0.203 0.000 0.913 353 S CB 1.976 65.404 63.200 0.380 0.000 1.085 353 S HN 0.761 nan 8.310 nan 0.000 0.480 354 S N 0.878 116.640 115.700 0.103 0.000 2.513 354 S HA 0.797 5.270 4.470 0.005 0.000 0.299 354 S C -0.780 173.827 174.600 0.012 0.000 1.087 354 S CA -0.747 57.459 58.200 0.010 0.000 1.012 354 S CB 0.622 63.834 63.200 0.021 0.000 1.044 354 S HN 0.549 nan 8.310 nan 0.000 0.485 355 I N 1.732 122.193 120.570 -0.181 0.000 2.460 355 I HA 0.549 4.722 4.170 0.005 0.000 0.298 355 I C -1.036 174.775 176.117 -0.511 0.000 0.989 355 I CA -0.434 60.786 61.300 -0.135 0.000 1.173 355 I CB 1.235 39.208 38.000 -0.045 0.000 1.338 355 I HN 0.690 nan 8.210 nan 0.000 0.456 356 W N 3.087 124.215 121.300 -0.287 0.000 2.799 356 W HA 0.701 5.363 4.660 0.004 0.000 0.349 356 W C 0.491 176.923 176.519 -0.145 0.000 1.100 356 W CA -0.591 56.588 57.345 -0.277 0.000 1.174 356 W CB 1.192 30.346 29.460 -0.511 0.000 1.427 356 W HN 0.483 nan 8.180 nan 0.000 0.547 357 G N 1.250 110.136 108.800 0.142 0.000 2.588 357 G HA2 0.392 4.355 3.960 0.005 0.000 0.281 357 G HA3 0.392 4.355 3.960 0.005 0.000 0.281 357 G C -1.896 173.096 174.900 0.153 0.000 1.236 357 G CA -0.959 44.207 45.100 0.110 0.000 0.969 357 G HN 0.318 nan 8.290 nan 0.000 0.504 358 P HA 0.087 nan 4.420 nan 0.000 0.251 358 P C 0.968 178.169 177.300 -0.165 0.000 1.223 358 P CA 0.352 63.310 63.100 -0.236 0.000 0.796 358 P CB 0.069 31.275 31.700 -0.823 0.000 1.068 359 T N -2.703 111.875 114.554 0.041 0.000 2.849 359 T HA 0.126 4.479 4.350 0.005 0.000 0.284 359 T C 1.100 175.936 174.700 0.226 0.000 1.004 359 T CA -0.418 61.815 62.100 0.221 0.000 1.021 359 T CB 0.205 69.287 68.868 0.357 0.000 1.013 359 T HN -0.041 nan 8.240 nan 0.000 0.527 360 C N 1.061 120.475 119.300 0.191 0.000 2.525 360 C HA 0.111 4.574 4.460 0.005 0.000 0.279 360 C C 1.078 176.194 174.990 0.210 0.000 1.437 360 C CA -0.146 58.962 59.018 0.151 0.000 1.704 360 C CB -1.925 25.866 27.740 0.085 0.000 1.672 360 C HN 0.811 nan 8.230 nan 0.000 0.582 361 D N 0.513 121.105 120.400 0.320 0.000 2.365 361 D HA 0.139 4.782 4.640 0.005 0.000 0.237 361 D C 1.355 177.832 176.300 0.295 0.000 1.190 361 D CA 0.257 54.478 54.000 0.367 0.000 0.867 361 D CB 1.299 42.463 40.800 0.606 0.000 1.050 361 D HN 0.385 nan 8.370 nan 0.000 0.491 362 G N 3.439 112.371 108.800 0.220 0.000 2.517 362 G HA2 -0.249 3.714 3.960 0.005 0.000 0.222 362 G HA3 -0.249 3.714 3.960 0.005 0.000 0.222 362 G C 1.447 176.515 174.900 0.280 0.000 1.109 362 G CA 0.449 45.671 45.100 0.204 0.000 0.746 362 G HN 0.558 nan 8.290 nan 0.000 0.576 363 L N 0.254 121.610 121.223 0.223 0.000 2.591 363 L HA 0.192 4.535 4.340 0.005 0.000 0.228 363 L C 0.599 177.539 176.870 0.116 0.000 1.133 363 L CA -0.102 54.831 54.840 0.155 0.000 0.880 363 L CB 0.311 42.407 42.059 0.062 0.000 1.033 363 L HN 0.004 nan 8.230 nan 0.000 0.450 364 D N 1.554 122.089 120.400 0.225 0.000 2.483 364 D HA 0.087 4.730 4.640 0.005 0.000 0.220 364 D C -0.120 176.273 176.300 0.156 0.000 1.173 364 D CA -0.035 54.066 54.000 0.169 0.000 0.964 364 D CB 0.209 41.197 40.800 0.312 0.000 1.046 364 D HN 0.008 nan 8.370 nan 0.000 0.517 365 R N 4.045 124.472 120.500 -0.122 0.000 2.502 365 R HA 0.354 4.697 4.340 0.005 0.000 0.300 365 R C 0.417 176.412 176.300 -0.509 0.000 0.984 365 R CA -0.586 55.198 56.100 -0.527 0.000 0.882 365 R CB 0.853 30.648 30.300 -0.842 0.000 1.180 365 R HN 0.269 nan 8.270 nan 0.000 0.444 366 I N 2.735 122.962 120.570 -0.571 0.000 2.385 366 I HA 0.073 4.246 4.170 0.005 0.000 0.244 366 I C 0.108 175.972 176.117 -0.423 0.000 1.089 366 I CA 0.456 61.419 61.300 -0.561 0.000 1.410 366 I CB 0.482 37.981 38.000 -0.835 0.000 1.117 366 I HN 0.221 nan 8.210 nan 0.000 0.429 367 V N 1.090 120.764 119.914 -0.400 0.000 2.487 367 V HA 0.142 4.265 4.120 0.005 0.000 0.298 367 V C 0.783 176.682 176.094 -0.326 0.000 1.028 367 V CA -0.470 61.685 62.300 -0.241 0.000 0.860 367 V CB 1.969 33.735 31.823 -0.095 0.000 0.991 367 V HN 0.199 nan 8.190 nan 0.000 0.427 368 E N 3.745 123.804 120.200 -0.236 0.000 2.086 368 E HA 0.089 4.442 4.350 0.005 0.000 0.190 368 E C 0.871 177.397 176.600 -0.125 0.000 0.975 368 E CA 0.510 56.769 56.400 -0.236 0.000 0.813 368 E CB 0.442 30.052 29.700 -0.150 0.000 0.768 368 E HN 0.512 nan 8.360 nan 0.000 0.457 369 R N -0.115 120.347 120.500 -0.064 0.000 2.548 369 R HA 0.335 4.678 4.340 0.005 0.000 0.280 369 R C -1.376 174.936 176.300 0.020 0.000 1.061 369 R CA -0.396 55.700 56.100 -0.007 0.000 0.915 369 R CB 1.504 31.808 30.300 0.006 0.000 1.210 369 R HN 0.349 nan 8.270 nan 0.000 0.442 370 C N -0.316 119.020 119.300 0.060 0.000 3.316 370 C HA 0.647 5.110 4.460 0.005 0.000 0.360 370 C C -1.518 173.555 174.990 0.138 0.000 1.560 370 C CA -0.897 58.171 59.018 0.083 0.000 1.229 370 C CB 1.958 29.745 27.740 0.078 0.000 1.823 370 C HN 0.690 nan 8.230 nan 0.000 0.440 371 D N 1.566 122.064 120.400 0.164 0.000 2.471 371 D HA 0.722 5.365 4.640 0.005 0.000 0.245 371 D C -0.993 175.548 176.300 0.403 0.000 1.116 371 D CA 0.261 54.420 54.000 0.267 0.000 0.853 371 D CB 1.548 42.464 40.800 0.193 0.000 1.123 371 D HN 0.589 nan 8.370 nan 0.000 0.540 372 L N 2.631 124.050 121.223 0.327 0.000 2.445 372 L HA 0.381 4.724 4.340 0.005 0.000 0.262 372 L C -2.522 174.283 176.870 -0.109 0.000 0.974 372 L CA -2.136 52.739 54.840 0.058 0.000 0.822 372 L CB 2.943 45.063 42.059 0.103 0.000 1.339 372 L HN -0.051 nan 8.230 nan 0.000 0.409 373 P HA -0.091 nan 4.420 nan 0.000 0.266 373 P C -0.718 176.510 177.300 -0.119 0.000 1.186 373 P CA -0.037 62.888 63.100 -0.293 0.000 0.767 373 P CB 0.407 31.891 31.700 -0.360 0.000 0.820 374 E N 3.464 123.639 120.200 -0.040 0.000 2.493 374 E HA 0.055 4.408 4.350 0.005 0.000 0.255 374 E C -0.568 175.668 176.600 -0.608 0.000 0.999 374 E CA 0.437 56.517 56.400 -0.532 0.000 0.934 374 E CB -0.008 29.453 29.700 -0.397 0.000 0.940 374 E HN 0.265 nan 8.360 nan 0.000 0.473 375 M N 3.114 122.229 119.600 -0.808 0.000 2.821 375 M HA 0.446 4.928 4.480 0.005 0.000 0.304 375 M C -0.408 175.306 176.300 -0.977 0.000 1.233 375 M CA -0.974 53.839 55.300 -0.812 0.000 0.851 375 M CB 2.069 34.207 32.600 -0.770 0.000 1.723 375 M HN 0.584 nan 8.290 nan 0.000 0.493 376 H N -0.504 118.453 119.070 -0.189 0.000 2.865 376 H HA 0.378 4.937 4.556 0.005 0.000 0.372 376 H C -1.165 174.119 175.328 -0.074 0.000 1.173 376 H CA -0.774 55.221 56.048 -0.088 0.000 1.147 376 H CB 1.784 31.509 29.762 -0.061 0.000 1.805 376 H HN 0.308 nan 8.280 nan 0.000 0.553 377 V N 1.580 121.552 119.914 0.096 0.000 2.493 377 V HA 0.190 4.313 4.120 0.005 0.000 0.292 377 V C 1.311 177.401 176.094 -0.006 0.000 1.016 377 V CA 1.877 64.195 62.300 0.030 0.000 1.097 377 V CB 0.321 32.170 31.823 0.044 0.000 0.947 377 V HN 1.197 nan 8.190 nan 0.000 0.479 378 G N 4.195 112.942 108.800 -0.089 0.000 2.352 378 G HA2 -0.165 3.798 3.960 0.005 0.000 0.204 378 G HA3 -0.165 3.798 3.960 0.005 0.000 0.204 378 G C -0.026 174.775 174.900 -0.165 0.000 1.004 378 G CA -0.151 44.875 45.100 -0.123 0.000 0.648 378 G HN 0.628 nan 8.290 nan 0.000 0.491 379 D N 0.363 120.705 120.400 -0.097 0.000 2.399 379 D HA 0.454 5.097 4.640 0.005 0.000 0.241 379 D C -0.022 176.210 176.300 -0.113 0.000 1.133 379 D CA 0.310 54.286 54.000 -0.041 0.000 0.890 379 D CB 0.390 41.150 40.800 -0.067 0.000 1.201 379 D HN 0.319 nan 8.370 nan 0.000 0.432 380 W N 1.370 122.653 121.300 -0.029 0.000 2.551 380 W HA 0.467 5.130 4.660 0.004 0.000 0.330 380 W C 0.313 176.789 176.519 -0.071 0.000 1.063 380 W CA -0.709 56.621 57.345 -0.025 0.000 1.222 380 W CB 0.858 30.317 29.460 -0.001 0.000 1.349 380 W HN -0.017 nan 8.180 nan 0.000 0.536 381 M N 2.984 122.697 119.600 0.188 0.000 2.508 381 M HA 0.489 4.972 4.480 0.005 0.000 0.327 381 M C -0.700 175.604 176.300 0.007 0.000 1.160 381 M CA -0.784 54.530 55.300 0.023 0.000 0.980 381 M CB 1.371 33.956 32.600 -0.025 0.000 1.693 381 M HN 0.165 nan 8.290 nan 0.000 0.452 382 L N 2.440 123.550 121.223 -0.189 0.000 2.325 382 L HA 0.559 4.902 4.340 0.005 0.000 0.278 382 L C -1.460 175.172 176.870 -0.398 0.000 1.023 382 L CA -0.482 54.258 54.840 -0.167 0.000 0.811 382 L CB 1.379 43.370 42.059 -0.113 0.000 1.249 382 L HN 0.600 nan 8.230 nan 0.000 0.431 383 F N 1.086 121.051 119.950 0.026 0.000 2.496 383 F HA 0.349 4.879 4.527 0.005 0.000 0.341 383 F C 0.501 176.335 175.800 0.057 0.000 1.134 383 F CA -0.586 57.461 58.000 0.079 0.000 0.968 383 F CB 1.613 40.706 39.000 0.155 0.000 1.205 383 F HN 0.444 nan 8.300 nan 0.000 0.436 384 E N 1.475 121.789 120.200 0.189 0.000 2.342 384 E HA 0.197 4.550 4.350 0.005 0.000 0.257 384 E C -0.205 176.514 176.600 0.198 0.000 1.150 384 E CA -0.611 55.883 56.400 0.155 0.000 0.926 384 E CB 0.407 30.168 29.700 0.101 0.000 1.074 384 E HN 0.607 nan 8.360 nan 0.000 0.449 385 N N 0.740 119.547 118.700 0.178 0.000 2.705 385 N HA -0.195 4.548 4.740 0.005 0.000 0.255 385 N C -0.262 175.367 175.510 0.197 0.000 1.008 385 N CA -0.095 53.062 53.050 0.177 0.000 0.742 385 N CB -0.281 38.297 38.487 0.152 0.000 0.906 385 N HN 0.289 nan 8.380 nan 0.000 0.541 386 M N -0.532 119.219 119.600 0.251 0.000 2.655 386 M HA 0.164 4.646 4.480 0.005 0.000 0.311 386 M C 1.765 178.162 176.300 0.161 0.000 1.229 386 M CA 0.194 55.638 55.300 0.240 0.000 0.972 386 M CB 0.124 32.904 32.600 0.300 0.000 1.366 386 M HN 0.429 nan 8.290 nan 0.000 0.500 387 G N 0.544 109.369 108.800 0.041 0.000 2.408 387 G HA2 0.171 4.134 3.960 0.005 0.000 0.213 387 G HA3 0.171 4.134 3.960 0.005 0.000 0.213 387 G C 0.629 175.330 174.900 -0.331 0.000 1.177 387 G CA 0.295 45.188 45.100 -0.345 0.000 0.802 387 G HN 0.532 nan 8.290 nan 0.000 0.533 388 A N -0.686 122.065 122.820 -0.114 0.000 2.409 388 A HA 0.545 4.868 4.320 0.005 0.000 0.262 388 A C -0.049 177.525 177.584 -0.018 0.000 1.113 388 A CA -0.529 51.437 52.037 -0.118 0.000 0.790 388 A CB -0.328 18.724 19.000 0.087 0.000 1.046 388 A HN 0.781 nan 8.150 nan 0.000 0.496 389 Y N 1.015 121.282 120.300 -0.055 0.000 3.305 389 Y HA -0.312 4.241 4.550 0.004 0.000 0.212 389 Y C 1.627 177.504 175.900 -0.040 0.000 1.248 389 Y CA 1.308 59.385 58.100 -0.038 0.000 1.359 389 Y CB -2.429 36.030 38.460 -0.002 0.000 1.407 389 Y HN 0.994 nan 8.280 nan 0.000 0.572 390 T N -5.530 109.016 114.554 -0.013 0.000 3.397 390 T HA 0.091 4.443 4.350 0.005 0.000 0.233 390 T C 1.632 176.302 174.700 -0.051 0.000 0.969 390 T CA 0.627 62.712 62.100 -0.025 0.000 1.316 390 T CB -0.771 68.070 68.868 -0.045 0.000 1.175 390 T HN 0.443 nan 8.240 nan 0.000 0.381 391 V N 1.810 121.632 119.914 -0.153 0.000 2.515 391 V HA 0.224 4.347 4.120 0.005 0.000 0.250 391 V C 2.777 178.827 176.094 -0.074 0.000 1.058 391 V CA 1.741 63.965 62.300 -0.127 0.000 1.064 391 V CB -1.621 30.048 31.823 -0.256 0.000 0.675 391 V HN 0.671 nan 8.190 nan 0.000 0.461 392 A N 0.372 123.131 122.820 -0.101 0.000 2.015 392 A HA 0.368 4.691 4.320 0.005 0.000 0.219 392 A C 2.148 179.717 177.584 -0.026 0.000 1.163 392 A CA 1.688 53.682 52.037 -0.073 0.000 0.646 392 A CB -0.618 18.314 19.000 -0.113 0.000 0.806 392 A HN 1.260 nan 8.150 nan 0.000 0.448 393 A N -1.241 121.583 122.820 0.006 0.000 2.594 393 A HA 0.685 5.008 4.320 0.005 0.000 0.287 393 A C 0.802 178.436 177.584 0.083 0.000 1.227 393 A CA 0.460 52.507 52.037 0.016 0.000 0.952 393 A CB -0.536 18.458 19.000 -0.010 0.000 1.161 393 A HN 0.817 nan 8.150 nan 0.000 0.524 394 A N 0.956 123.826 122.820 0.083 0.000 2.363 394 A HA 0.615 4.938 4.320 0.005 0.000 0.270 394 A C 0.621 178.289 177.584 0.140 0.000 1.121 394 A CA 0.357 52.472 52.037 0.131 0.000 0.800 394 A CB 0.130 19.199 19.000 0.114 0.000 1.052 394 A HN 1.073 nan 8.150 nan 0.000 0.493 395 S N 0.439 116.258 115.700 0.199 0.000 2.607 395 S HA 0.599 5.072 4.470 0.005 0.000 0.303 395 S C 0.209 174.950 174.600 0.236 0.000 1.086 395 S CA 0.086 58.405 58.200 0.198 0.000 0.995 395 S CB 1.362 64.696 63.200 0.224 0.000 1.084 395 S HN 1.168 nan 8.310 nan 0.000 0.507 396 T N -0.095 114.575 114.554 0.193 0.000 3.327 396 T HA 0.276 4.629 4.350 0.005 0.000 0.241 396 T C -0.103 174.701 174.700 0.173 0.000 0.907 396 T CA -0.564 61.645 62.100 0.181 0.000 0.931 396 T CB -1.179 67.757 68.868 0.114 0.000 1.112 396 T HN 0.517 nan 8.240 nan 0.000 0.589 397 F N 2.546 122.522 119.950 0.044 0.000 2.602 397 F HA 0.170 4.699 4.527 0.004 0.000 0.367 397 F C 1.186 176.966 175.800 -0.033 0.000 1.126 397 F CA -0.023 57.922 58.000 -0.091 0.000 1.321 397 F CB -0.251 38.514 39.000 -0.392 0.000 1.094 397 F HN 0.566 nan 8.300 nan 0.000 0.594 398 N N 2.079 120.178 118.700 -1.002 0.000 2.936 398 N HA -0.211 4.532 4.740 0.005 0.000 0.236 398 N C 0.735 175.942 175.510 -0.506 0.000 0.930 398 N CA 1.210 53.809 53.050 -0.751 0.000 0.966 398 N CB -1.324 36.910 38.487 -0.423 0.000 1.090 398 N HN 1.401 nan 8.380 nan 0.000 0.592 399 G N -1.937 106.658 108.800 -0.343 0.000 2.159 399 G HA2 -0.321 3.642 3.960 0.005 0.000 0.256 399 G HA3 -0.321 3.642 3.960 0.005 0.000 0.256 399 G C 0.079 174.775 174.900 -0.340 0.000 0.977 399 G CA 0.217 45.125 45.100 -0.320 0.000 0.652 399 G HN 0.377 nan 8.290 nan 0.000 0.531 400 F N 1.383 121.320 119.950 -0.022 0.000 2.427 400 F HA 0.480 5.009 4.527 0.005 0.000 0.352 400 F C 0.993 176.833 175.800 0.066 0.000 1.100 400 F CA -0.513 57.507 58.000 0.034 0.000 1.191 400 F CB 0.936 39.973 39.000 0.061 0.000 1.128 400 F HN -0.032 nan 8.300 nan 0.000 0.533 401 Q N 3.132 123.091 119.800 0.265 0.000 2.293 401 Q HA 0.249 4.592 4.340 0.005 0.000 0.251 401 Q C 0.024 176.141 176.000 0.196 0.000 0.930 401 Q CA -0.418 55.494 55.803 0.181 0.000 0.893 401 Q CB 0.836 29.659 28.738 0.143 0.000 1.215 401 Q HN 0.559 nan 8.270 nan 0.000 0.425 402 R N 2.531 123.126 120.500 0.159 0.000 2.538 402 R HA 0.060 4.403 4.340 0.005 0.000 0.282 402 R C -1.913 174.491 176.300 0.173 0.000 1.009 402 R CA -0.978 55.217 56.100 0.158 0.000 1.063 402 R CB -0.339 30.032 30.300 0.118 0.000 0.945 402 R HN 0.339 nan 8.270 nan 0.000 0.414 403 P HA -0.034 nan 4.420 nan 0.000 0.269 403 P C -0.324 177.111 177.300 0.226 0.000 1.209 403 P CA -0.163 63.088 63.100 0.252 0.000 0.776 403 P CB 0.708 32.588 31.700 0.299 0.000 0.876 404 T N 2.228 116.888 114.554 0.177 0.000 2.884 404 T HA 0.347 4.700 4.350 0.005 0.000 0.298 404 T C -0.051 174.595 174.700 -0.089 0.000 0.998 404 T CA -0.406 61.692 62.100 -0.003 0.000 1.124 404 T CB -0.505 68.308 68.868 -0.093 0.000 0.931 404 T HN 0.149 nan 8.240 nan 0.000 0.531 405 I N 5.211 125.645 120.570 -0.226 0.000 2.339 405 I HA 0.281 4.454 4.170 0.005 0.000 0.290 405 I C -0.910 174.878 176.117 -0.549 0.000 0.994 405 I CA -0.996 60.123 61.300 -0.302 0.000 1.191 405 I CB 1.066 38.853 38.000 -0.355 0.000 1.343 405 I HN 0.658 nan 8.210 nan 0.000 0.458 406 Y N 5.936 126.109 120.300 -0.212 0.000 2.504 406 Y HA 0.350 4.903 4.550 0.006 0.000 0.339 406 Y C -0.333 175.407 175.900 -0.265 0.000 0.974 406 Y CA -0.669 57.330 58.100 -0.169 0.000 1.232 406 Y CB 0.204 38.618 38.460 -0.077 0.000 1.108 406 Y HN 0.367 nan 8.280 nan 0.000 0.509 407 Y N 2.719 123.100 120.300 0.134 0.000 2.442 407 Y HA 0.395 4.948 4.550 0.004 0.000 0.330 407 Y C 0.413 176.387 175.900 0.123 0.000 1.129 407 Y CA -0.623 57.524 58.100 0.077 0.000 1.365 407 Y CB 0.659 39.179 38.460 0.100 0.000 1.233 407 Y HN 0.360 nan 8.280 nan 0.000 0.529 408 V N 2.427 122.487 119.914 0.243 0.000 2.841 408 V HA 0.699 4.822 4.120 0.005 0.000 0.310 408 V C -0.742 175.500 176.094 0.247 0.000 1.090 408 V CA -1.168 61.264 62.300 0.219 0.000 0.930 408 V CB 2.219 34.130 31.823 0.146 0.000 1.014 408 V HN 0.855 nan 8.190 nan 0.000 0.425 409 M N 4.006 123.798 119.600 0.320 0.000 2.277 409 M HA 0.516 4.999 4.480 0.005 0.000 0.282 409 M C -0.031 176.460 176.300 0.318 0.000 1.074 409 M CA -0.232 55.271 55.300 0.340 0.000 0.954 409 M CB 2.425 35.291 32.600 0.443 0.000 1.672 409 M HN 1.165 nan 8.290 nan 0.000 0.471 410 S N 2.648 118.470 115.700 0.203 0.000 2.589 410 S HA 0.330 4.802 4.470 0.005 0.000 0.265 410 S C 1.104 175.738 174.600 0.058 0.000 1.342 410 S CA -0.024 58.257 58.200 0.135 0.000 1.005 410 S CB 0.934 64.204 63.200 0.117 0.000 0.909 410 S HN 0.924 nan 8.310 nan 0.000 0.555 411 G N 1.755 110.557 108.800 0.003 0.000 2.511 411 G HA2 -0.118 3.844 3.960 0.005 0.000 0.216 411 G HA3 -0.118 3.844 3.960 0.005 0.000 0.216 411 G C -0.715 174.211 174.900 0.043 0.000 1.218 411 G CA 0.926 45.997 45.100 -0.049 0.000 0.788 411 G HN 0.671 nan 8.290 nan 0.000 0.560 412 P HA -0.227 nan 4.420 nan 0.000 0.216 412 P C 2.217 179.572 177.300 0.092 0.000 1.167 412 P CA 2.545 65.685 63.100 0.066 0.000 0.914 412 P CB -0.498 31.237 31.700 0.059 0.000 0.793 413 A N -0.939 121.947 122.820 0.110 0.000 1.884 413 A HA -0.230 4.093 4.320 0.005 0.000 0.219 413 A C 2.309 179.986 177.584 0.154 0.000 1.197 413 A CA 2.321 54.438 52.037 0.134 0.000 0.637 413 A CB -2.102 16.991 19.000 0.155 0.000 0.827 413 A HN 0.321 nan 8.150 nan 0.000 0.450 414 W N 0.397 121.677 121.300 -0.033 0.000 2.363 414 W HA -0.175 4.488 4.660 0.004 0.000 0.296 414 W C 2.329 178.819 176.519 -0.048 0.000 1.212 414 W CA 1.772 59.082 57.345 -0.058 0.000 1.260 414 W CB -0.037 29.287 29.460 -0.226 0.000 1.131 414 W HN 0.340 nan 8.180 nan 0.000 0.530 415 Q N 0.367 120.270 119.800 0.171 0.000 2.014 415 Q HA -0.269 4.074 4.340 0.005 0.000 0.207 415 Q C 2.254 178.174 176.000 -0.132 0.000 0.993 415 Q CA 2.000 57.816 55.803 0.021 0.000 0.850 415 Q CB -1.678 27.088 28.738 0.046 0.000 0.916 415 Q HN 0.445 nan 8.270 nan 0.000 0.417 416 L N 0.268 121.452 121.223 -0.065 0.000 2.081 416 L HA -0.136 4.207 4.340 0.005 0.000 0.212 416 L C 2.184 179.016 176.870 -0.063 0.000 1.080 416 L CA 1.801 56.590 54.840 -0.084 0.000 0.754 416 L CB -0.552 41.531 42.059 0.041 0.000 0.893 416 L HN 0.288 nan 8.230 nan 0.000 0.433 417 M N -1.699 117.872 119.600 -0.048 0.000 2.296 417 M HA -0.207 4.276 4.480 0.005 0.000 0.265 417 M C 2.044 178.219 176.300 -0.207 0.000 1.064 417 M CA 1.406 56.683 55.300 -0.038 0.000 1.109 417 M CB 0.019 32.531 32.600 -0.147 0.000 1.396 417 M HN 0.362 nan 8.290 nan 0.000 0.430 418 Q N 0.487 120.034 119.800 -0.421 0.000 2.083 418 Q HA -0.126 4.216 4.340 0.005 0.000 0.198 418 Q C 1.901 177.755 176.000 -0.244 0.000 0.969 418 Q CA 1.657 57.210 55.803 -0.417 0.000 0.838 418 Q CB -0.199 28.217 28.738 -0.537 0.000 0.900 418 Q HN 0.601 nan 8.270 nan 0.000 0.436 419 Q N -0.960 118.678 119.800 -0.270 0.000 2.181 419 Q HA -0.158 4.185 4.340 0.005 0.000 0.205 419 Q C 1.733 177.570 176.000 -0.272 0.000 0.980 419 Q CA 1.236 56.861 55.803 -0.296 0.000 0.862 419 Q CB -0.227 28.269 28.738 -0.403 0.000 0.905 419 Q HN 0.424 nan 8.270 nan 0.000 0.429 420 F N 0.973 120.863 119.950 -0.099 0.000 2.325 420 F HA -0.080 4.450 4.527 0.005 0.000 0.299 420 F C 1.593 177.335 175.800 -0.096 0.000 1.090 420 F CA -0.233 57.716 58.000 -0.086 0.000 1.392 420 F CB -0.058 38.872 39.000 -0.116 0.000 1.053 420 F HN 0.061 nan 8.300 nan 0.000 0.521 421 Q N 0.000 119.825 119.800 0.041 0.000 2.315 421 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 421 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 421 Q CB 0.000 28.701 28.738 -0.062 0.000 1.108 421 Q HN 0.000 nan 8.270 nan 0.000 0.481