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 2ji9_1_B DATA FIRST_RESID 7 DATA SEQUENCE VELTDGFHVL IDALKMNDID TMYGVVGIPI TNLARMWQDD GQRFYSFRHE DATA SEQUENCE QHAGYAASIA GYIEGKPGVC LTVSAPGFLN GVTSLAHATT NCFPMILLSG DATA SEQUENCE SSEREIVDLQ QGDYEEMDQM NVARPHCKAS FRINSIKDIP IGIARAVRTA DATA SEQUENCE VSGRPGGVYV DLPAKLFGQT ISVEEANKLL FKPIDPAPAQ IPAEDAIARA DATA SEQUENCE ADLIKNAKRP VIMLGKGAAY AQCDDEIRAL VEETGIPFLP MGMAKGLLPD DATA SEQUENCE NHPQSAAATR AFALAQCDVC VLIGARLNWL MQHGKGKTWG DELKKYVQID DATA SEQUENCE IQANEMDSNQ PIAAPVVGDI KSAVSLLRKA LKGAPKADAE WTGALKAKVD DATA SEQUENCE GNKAKLAGKM TAETPSGMMN YSNSLGVVRD FMLANPDISL VNEGANALDN DATA SEQUENCE TRMIVDMLKP RKRLDSGTWG VMGIGMGYCV AAAAVTGKPV IAVEGDSAFG DATA SEQUENCE FSGMELETIC RYNLPVTVII MNNGGIYKGN EADPQPGVIS CTRLTRGRYD DATA SEQUENCE MMMEAFGGKG YVANTPAELK AALEEAVASG KPCLINAMID PDAGVES 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 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.098 176.094 0.007 0.000 1.182 7 V CA 0.000 62.303 62.300 0.006 0.000 1.235 7 V CB 0.000 31.827 31.823 0.007 0.000 1.184 8 E N 4.336 124.539 120.200 0.005 0.000 2.331 8 E HA 0.646 4.997 4.350 0.001 0.000 0.272 8 E C -1.258 175.348 176.600 0.009 0.000 1.036 8 E CA -0.438 55.964 56.400 0.004 0.000 0.864 8 E CB 1.156 30.855 29.700 -0.002 0.000 1.035 8 E HN 0.601 nan 8.360 nan 0.000 0.408 9 L N 2.412 123.643 121.223 0.013 0.000 2.330 9 L HA 0.465 4.806 4.340 0.001 0.000 0.271 9 L C 0.329 177.216 176.870 0.027 0.000 1.013 9 L CA -0.694 54.160 54.840 0.024 0.000 0.816 9 L CB 2.033 44.112 42.059 0.033 0.000 1.287 9 L HN 0.515 nan 8.230 nan 0.000 0.435 10 T N -0.574 114.008 114.554 0.047 0.000 2.926 10 T HA 0.547 4.898 4.350 0.001 0.000 0.289 10 T C -1.386 173.394 174.700 0.133 0.000 1.054 10 T CA -0.522 61.625 62.100 0.079 0.000 1.015 10 T CB 1.690 70.599 68.868 0.069 0.000 1.167 10 T HN 0.791 nan 8.240 nan 0.000 0.526 11 D N -0.413 120.125 120.400 0.231 0.000 2.654 11 D HA 0.466 5.107 4.640 0.001 0.000 0.255 11 D C 1.399 177.811 176.300 0.186 0.000 1.101 11 D CA -0.234 53.891 54.000 0.207 0.000 1.116 11 D CB 0.297 41.259 40.800 0.270 0.000 1.348 11 D HN 0.639 nan 8.370 nan 0.000 0.609 12 G N -0.618 108.230 108.800 0.080 0.000 2.422 12 G HA2 -0.220 3.741 3.960 0.001 0.000 0.218 12 G HA3 -0.220 3.741 3.960 0.001 0.000 0.218 12 G C 1.245 176.199 174.900 0.090 0.000 1.146 12 G CA 0.364 45.464 45.100 0.000 0.000 0.769 12 G HN 0.422 nan 8.290 nan 0.000 0.547 13 F N 0.458 120.513 119.950 0.174 0.000 2.069 13 F HA -0.089 4.439 4.527 0.001 0.000 0.298 13 F C 2.734 178.526 175.800 -0.014 0.000 1.113 13 F CA 1.833 59.866 58.000 0.055 0.000 1.214 13 F CB -0.344 38.539 39.000 -0.195 0.000 0.978 13 F HN 0.193 nan 8.300 nan 0.000 0.474 14 H N -1.374 117.888 119.070 0.320 0.000 2.403 14 H HA -0.078 4.479 4.556 0.002 0.000 0.298 14 H C 2.237 177.664 175.328 0.164 0.000 1.059 14 H CA 1.219 57.394 56.048 0.211 0.000 1.363 14 H CB -0.334 29.520 29.762 0.154 0.000 1.410 14 H HN -0.008 nan 8.280 nan 0.000 0.528 15 V N 0.767 120.831 119.914 0.249 0.000 2.392 15 V HA -0.226 3.895 4.120 0.001 0.000 0.249 15 V C 2.300 178.476 176.094 0.136 0.000 1.059 15 V CA 1.484 63.877 62.300 0.156 0.000 1.051 15 V CB -0.481 31.404 31.823 0.103 0.000 0.658 15 V HN 0.292 nan 8.190 nan 0.000 0.455 16 L N -0.147 121.164 121.223 0.147 0.000 2.056 16 L HA -0.093 4.247 4.340 0.001 0.000 0.207 16 L C 2.143 179.121 176.870 0.179 0.000 1.078 16 L CA 1.773 56.692 54.840 0.132 0.000 0.749 16 L CB -0.543 41.610 42.059 0.156 0.000 0.901 16 L HN 0.204 nan 8.230 nan 0.000 0.433 17 I N -0.260 120.465 120.570 0.259 0.000 2.127 17 I HA -0.325 3.846 4.170 0.001 0.000 0.241 17 I C 2.096 178.415 176.117 0.336 0.000 1.075 17 I CA 1.596 63.139 61.300 0.405 0.000 1.334 17 I CB -0.478 37.763 38.000 0.402 0.000 1.040 17 I HN 0.291 nan 8.210 nan 0.000 0.405 18 D N 0.853 121.388 120.400 0.224 0.000 2.117 18 D HA -0.162 4.479 4.640 0.001 0.000 0.197 18 D C 2.225 178.591 176.300 0.110 0.000 0.987 18 D CA 1.619 55.708 54.000 0.149 0.000 0.829 18 D CB -0.249 40.623 40.800 0.120 0.000 0.961 18 D HN 0.368 nan 8.370 nan 0.000 0.460 19 A N 0.491 123.366 122.820 0.091 0.000 1.902 19 A HA -0.115 4.206 4.320 0.001 0.000 0.217 19 A C 2.401 180.007 177.584 0.036 0.000 1.181 19 A CA 0.876 52.927 52.037 0.024 0.000 0.623 19 A CB -0.742 18.261 19.000 0.005 0.000 0.818 19 A HN 0.205 nan 8.150 nan 0.000 0.443 20 L N -0.820 120.469 121.223 0.110 0.000 2.017 20 L HA -0.212 4.129 4.340 0.001 0.000 0.208 20 L C 2.602 179.593 176.870 0.203 0.000 1.073 20 L CA 1.856 56.784 54.840 0.146 0.000 0.745 20 L CB -0.397 41.761 42.059 0.165 0.000 0.894 20 L HN 0.349 nan 8.230 nan 0.000 0.432 21 K N -0.559 119.988 120.400 0.244 0.000 2.097 21 K HA -0.186 4.134 4.320 0.001 0.000 0.205 21 K C 2.071 178.716 176.600 0.075 0.000 1.050 21 K CA 1.351 57.734 56.287 0.159 0.000 0.938 21 K CB -0.145 32.410 32.500 0.091 0.000 0.718 21 K HN 0.196 nan 8.250 nan 0.000 0.442 22 M N 1.128 120.755 119.600 0.044 0.000 2.279 22 M HA -0.112 4.369 4.480 0.001 0.000 0.264 22 M C 0.699 176.984 176.300 -0.025 0.000 1.062 22 M CA 1.381 56.678 55.300 -0.005 0.000 1.099 22 M CB 0.230 32.805 32.600 -0.042 0.000 1.394 22 M HN 0.056 nan 8.290 nan 0.000 0.426 23 N N 0.810 119.503 118.700 -0.013 0.000 2.313 23 N HA -0.018 4.723 4.740 0.001 0.000 0.207 23 N C -0.700 174.830 175.510 0.033 0.000 1.141 23 N CA 0.388 53.431 53.050 -0.011 0.000 0.830 23 N CB 0.117 38.589 38.487 -0.026 0.000 1.008 23 N HN 0.324 nan 8.380 nan 0.000 0.481 24 D N 0.434 120.862 120.400 0.048 0.000 2.945 24 D HA -0.160 4.481 4.640 0.001 0.000 0.225 24 D C -0.261 176.098 176.300 0.097 0.000 1.158 24 D CA 0.701 54.737 54.000 0.059 0.000 0.805 24 D CB -1.083 39.739 40.800 0.038 0.000 1.098 24 D HN 0.280 nan 8.370 nan 0.000 0.426 25 I N 1.616 122.276 120.570 0.150 0.000 2.325 25 I HA 0.133 4.304 4.170 0.001 0.000 0.291 25 I C 1.362 177.683 176.117 0.339 0.000 1.019 25 I CA -0.082 61.352 61.300 0.224 0.000 1.302 25 I CB 1.131 39.262 38.000 0.218 0.000 1.401 25 I HN -0.094 nan 8.210 nan 0.000 0.485 26 D N 1.922 122.492 120.400 0.284 0.000 2.500 26 D HA 0.083 4.724 4.640 0.001 0.000 0.217 26 D C 0.018 176.520 176.300 0.337 0.000 1.159 26 D CA -0.027 54.107 54.000 0.223 0.000 0.828 26 D CB 0.535 41.359 40.800 0.040 0.000 1.039 26 D HN 0.332 nan 8.370 nan 0.000 0.512 27 T N 0.444 115.231 114.554 0.388 0.000 2.912 27 T HA 0.590 4.941 4.350 0.001 0.000 0.299 27 T C -0.589 174.135 174.700 0.040 0.000 1.052 27 T CA -0.644 61.581 62.100 0.208 0.000 0.996 27 T CB 2.042 70.912 68.868 0.002 0.000 1.070 27 T HN -0.038 nan 8.240 nan 0.000 0.465 28 M N 2.379 121.895 119.600 -0.140 0.000 2.501 28 M HA 0.498 4.979 4.480 0.001 0.000 0.293 28 M C -1.789 174.123 176.300 -0.647 0.000 1.192 28 M CA -0.828 54.270 55.300 -0.337 0.000 0.886 28 M CB 2.611 35.038 32.600 -0.289 0.000 1.710 28 M HN 0.639 nan 8.290 nan 0.000 0.457 29 Y N 0.164 120.338 120.300 -0.210 0.000 2.350 29 Y HA 0.807 5.358 4.550 0.002 0.000 0.338 29 Y C 0.496 176.239 175.900 -0.262 0.000 0.961 29 Y CA -0.482 57.522 58.100 -0.161 0.000 1.100 29 Y CB 2.190 40.614 38.460 -0.059 0.000 1.179 29 Y HN 0.844 nan 8.280 nan 0.000 0.454 30 G N 0.571 109.317 108.800 -0.091 0.000 2.494 30 G HA2 0.604 4.565 3.960 0.001 0.000 0.308 30 G HA3 0.604 4.565 3.960 0.001 0.000 0.308 30 G C -2.161 172.945 174.900 0.344 0.000 1.263 30 G CA -0.750 44.426 45.100 0.127 0.000 0.840 30 G HN 0.412 nan 8.290 nan 0.000 0.479 31 V N 0.531 120.661 119.914 0.360 0.000 2.777 31 V HA 0.601 4.722 4.120 0.001 0.000 0.306 31 V C 0.501 176.750 176.094 0.258 0.000 1.112 31 V CA -0.416 62.072 62.300 0.313 0.000 0.917 31 V CB 1.135 33.076 31.823 0.196 0.000 1.018 31 V HN 1.310 nan 8.190 nan 0.000 0.426 32 V N 1.700 121.740 119.914 0.210 0.000 3.561 32 V HA 1.130 5.250 4.120 0.001 0.000 0.290 32 V C 0.540 176.682 176.094 0.079 0.000 1.052 32 V CA 0.277 62.638 62.300 0.102 0.000 0.973 32 V CB 1.146 32.973 31.823 0.005 0.000 1.243 32 V HN 2.113 nan 8.190 nan 0.000 0.432 33 G N -0.829 107.997 108.800 0.043 0.000 2.354 33 G HA2 0.048 4.009 3.960 0.001 0.000 0.582 33 G HA3 0.048 4.009 3.960 0.001 0.000 0.582 33 G C -0.898 174.039 174.900 0.061 0.000 1.316 33 G CA -0.574 44.560 45.100 0.057 0.000 0.995 33 G HN 1.054 nan 8.290 nan 0.000 0.573 34 I N 1.849 122.466 120.570 0.079 0.000 2.752 34 I HA 0.170 4.341 4.170 0.001 0.000 0.289 34 I C -1.017 175.197 176.117 0.163 0.000 1.197 34 I CA -0.882 60.470 61.300 0.087 0.000 1.432 34 I CB 1.219 39.237 38.000 0.030 0.000 1.359 34 I HN 0.354 nan 8.210 nan 0.000 0.571 35 P HA 0.135 nan 4.420 nan 0.000 0.263 35 P C 0.372 177.678 177.300 0.010 0.000 1.448 35 P CA 0.085 63.248 63.100 0.105 0.000 0.983 35 P CB -0.086 31.724 31.700 0.183 0.000 1.481 36 I N -5.275 115.282 120.570 -0.021 0.000 3.974 36 I HA 0.280 4.451 4.170 0.001 0.000 0.334 36 I C 1.180 177.211 176.117 -0.144 0.000 1.437 36 I CA 0.061 61.275 61.300 -0.144 0.000 1.113 36 I CB -1.239 36.727 38.000 -0.056 0.000 1.063 36 I HN -0.379 nan 8.210 nan 0.000 0.400 37 T N 0.856 115.344 114.554 -0.111 0.000 2.821 37 T HA -0.059 4.292 4.350 0.001 0.000 0.267 37 T C 1.678 176.243 174.700 -0.226 0.000 1.046 37 T CA 1.677 63.689 62.100 -0.147 0.000 1.139 37 T CB -0.363 68.449 68.868 -0.094 0.000 0.871 37 T HN 0.424 nan 8.240 nan 0.000 0.454 38 N N 1.150 119.692 118.700 -0.264 0.000 2.331 38 N HA 0.018 4.759 4.740 0.001 0.000 0.180 38 N C 1.762 176.956 175.510 -0.527 0.000 1.019 38 N CA 0.419 53.203 53.050 -0.443 0.000 0.881 38 N CB -0.324 37.780 38.487 -0.638 0.000 0.972 38 N HN 0.240 nan 8.380 nan 0.000 0.435 39 L N 1.416 122.434 121.223 -0.341 0.000 2.017 39 L HA -0.058 4.283 4.340 0.001 0.000 0.208 39 L C 2.185 178.956 176.870 -0.164 0.000 1.073 39 L CA 1.593 56.340 54.840 -0.156 0.000 0.745 39 L CB -0.834 41.145 42.059 -0.133 0.000 0.894 39 L HN 0.089 nan 8.230 nan 0.000 0.432 40 A N -0.520 122.117 122.820 -0.304 0.000 1.933 40 A HA -0.206 4.115 4.320 0.001 0.000 0.218 40 A C 2.409 179.799 177.584 -0.324 0.000 1.175 40 A CA 1.755 53.467 52.037 -0.541 0.000 0.628 40 A CB -0.546 17.798 19.000 -1.093 0.000 0.814 40 A HN 0.515 nan 8.150 nan 0.000 0.444 41 R N -1.166 119.174 120.500 -0.266 0.000 2.073 41 R HA -0.050 4.291 4.340 0.001 0.000 0.234 41 R C 2.244 178.480 176.300 -0.107 0.000 1.134 41 R CA 1.790 57.785 56.100 -0.175 0.000 0.952 41 R CB -0.381 29.807 30.300 -0.186 0.000 0.850 41 R HN 0.541 nan 8.270 nan 0.000 0.433 42 M N -0.640 118.882 119.600 -0.131 0.000 2.229 42 M HA -0.176 4.305 4.480 0.001 0.000 0.264 42 M C 2.082 178.418 176.300 0.061 0.000 1.063 42 M CA 1.293 56.547 55.300 -0.077 0.000 1.114 42 M CB -0.284 32.191 32.600 -0.209 0.000 1.387 42 M HN 0.372 nan 8.290 nan 0.000 0.420 43 W N 1.664 122.902 121.300 -0.103 0.000 2.318 43 W HA -0.278 4.383 4.660 0.001 0.000 0.313 43 W C 1.924 178.429 176.519 -0.025 0.000 1.221 43 W CA 1.777 59.103 57.345 -0.032 0.000 1.266 43 W CB -0.277 29.183 29.460 0.000 0.000 1.150 43 W HN 0.318 nan 8.180 nan 0.000 0.496 44 Q N -0.266 119.563 119.800 0.047 0.000 2.123 44 Q HA -0.186 4.155 4.340 0.001 0.000 0.199 44 Q C 1.683 177.634 176.000 -0.082 0.000 0.966 44 Q CA 1.564 57.339 55.803 -0.048 0.000 0.845 44 Q CB -0.382 28.357 28.738 0.003 0.000 0.907 44 Q HN 0.178 nan 8.270 nan 0.000 0.439 45 D N 0.953 121.319 120.400 -0.057 0.000 2.149 45 D HA -0.168 4.472 4.640 0.001 0.000 0.198 45 D C 1.223 177.485 176.300 -0.063 0.000 0.990 45 D CA 1.277 55.247 54.000 -0.050 0.000 0.839 45 D CB -0.288 40.493 40.800 -0.031 0.000 0.948 45 D HN 0.228 nan 8.370 nan 0.000 0.460 46 D N -1.136 119.215 120.400 -0.082 0.000 2.348 46 D HA 0.019 4.660 4.640 0.001 0.000 0.216 46 D C 1.282 177.478 176.300 -0.173 0.000 0.970 46 D CA 1.265 55.201 54.000 -0.106 0.000 0.889 46 D CB 0.032 40.771 40.800 -0.102 0.000 0.912 46 D HN 0.258 nan 8.370 nan 0.000 0.524 47 G N -0.612 108.066 108.800 -0.203 0.000 2.168 47 G HA2 -0.202 3.759 3.960 0.001 0.000 0.197 47 G HA3 -0.202 3.759 3.960 0.001 0.000 0.197 47 G C 0.077 174.806 174.900 -0.284 0.000 0.997 47 G CA -0.107 44.876 45.100 -0.195 0.000 0.658 47 G HN 0.269 nan 8.290 nan 0.000 0.513 48 Q N 0.139 119.642 119.800 -0.494 0.000 2.199 48 Q HA 0.649 4.990 4.340 0.001 0.000 0.232 48 Q C 0.670 176.412 176.000 -0.430 0.000 0.969 48 Q CA -0.475 54.912 55.803 -0.694 0.000 0.925 48 Q CB 1.092 28.767 28.738 -1.771 0.000 1.198 48 Q HN 0.788 nan 8.270 nan 0.000 0.494 49 R N -0.330 120.055 120.500 -0.192 0.000 2.711 49 R HA 0.713 5.054 4.340 0.001 0.000 0.284 49 R C -1.376 175.003 176.300 0.131 0.000 0.968 49 R CA -0.585 55.471 56.100 -0.074 0.000 0.924 49 R CB 1.136 31.318 30.300 -0.197 0.000 1.162 49 R HN 0.479 nan 8.270 nan 0.000 0.465 50 F N 2.631 122.484 119.950 -0.160 0.000 2.536 50 F HA 0.413 4.941 4.527 0.002 0.000 0.322 50 F C -1.629 173.981 175.800 -0.316 0.000 1.144 50 F CA -0.914 57.047 58.000 -0.066 0.000 0.924 50 F CB 1.570 40.649 39.000 0.131 0.000 1.181 50 F HN 0.507 nan 8.300 nan 0.000 0.438 51 Y N 3.677 123.694 120.300 -0.472 0.000 2.353 51 Y HA 0.389 4.940 4.550 0.002 0.000 0.340 51 Y C 0.423 176.287 175.900 -0.061 0.000 0.972 51 Y CA -0.491 57.399 58.100 -0.351 0.000 1.157 51 Y CB 1.414 39.711 38.460 -0.272 0.000 1.157 51 Y HN 0.406 nan 8.280 nan 0.000 0.495 52 S N 4.427 120.376 115.700 0.416 0.000 2.475 52 S HA 0.456 4.927 4.470 0.001 0.000 0.281 52 S C -0.544 174.268 174.600 0.352 0.000 1.198 52 S CA -0.528 57.968 58.200 0.494 0.000 1.063 52 S CB 0.166 63.661 63.200 0.492 0.000 0.972 52 S HN 0.388 nan 8.310 nan 0.000 0.486 53 F N 1.645 121.751 119.950 0.259 0.000 2.544 53 F HA 0.532 5.059 4.527 0.001 0.000 0.378 53 F C 1.738 177.645 175.800 0.178 0.000 1.112 53 F CA -0.935 57.199 58.000 0.223 0.000 1.115 53 F CB 0.648 39.775 39.000 0.211 0.000 1.436 53 F HN 0.312 nan 8.300 nan 0.000 0.496 54 R N -0.368 120.356 120.500 0.372 0.000 2.334 54 R HA 0.132 4.473 4.340 0.001 0.000 0.212 54 R C -0.455 176.026 176.300 0.301 0.000 0.897 54 R CA 0.360 56.609 56.100 0.249 0.000 1.056 54 R CB -0.298 30.092 30.300 0.150 0.000 1.046 54 R HN 0.485 nan 8.270 nan 0.000 0.513 55 H N -0.227 118.984 119.070 0.234 0.000 3.086 55 H HA 0.156 4.713 4.556 0.002 0.000 0.353 55 H C -0.275 175.055 175.328 0.003 0.000 1.134 55 H CA -0.199 55.909 56.048 0.100 0.000 1.248 55 H CB 1.749 31.566 29.762 0.092 0.000 1.878 55 H HN -0.220 nan 8.280 nan 0.000 0.527 56 E N 2.161 122.330 120.200 -0.051 0.000 2.204 56 E HA -0.152 4.199 4.350 0.001 0.000 0.194 56 E C 1.886 178.385 176.600 -0.168 0.000 0.989 56 E CA 1.094 57.444 56.400 -0.083 0.000 0.824 56 E CB 0.243 29.871 29.700 -0.120 0.000 0.756 56 E HN 0.604 nan 8.360 nan 0.000 0.477 57 Q N -0.018 119.725 119.800 -0.095 0.000 2.096 57 Q HA -0.237 4.104 4.340 0.001 0.000 0.204 57 Q C 1.503 177.098 176.000 -0.675 0.000 0.982 57 Q CA 1.495 56.999 55.803 -0.498 0.000 0.850 57 Q CB 0.029 28.379 28.738 -0.646 0.000 0.901 57 Q HN 0.476 nan 8.270 nan 0.000 0.422 58 H N -0.919 118.044 119.070 -0.179 0.000 2.448 58 H HA 0.107 4.663 4.556 0.001 0.000 0.292 58 H C 1.938 176.901 175.328 -0.609 0.000 1.035 58 H CA 1.015 56.976 56.048 -0.146 0.000 1.349 58 H CB -0.268 29.554 29.762 0.099 0.000 1.425 58 H HN 0.423 nan 8.280 nan 0.000 0.539 59 A N 1.057 123.360 122.820 -0.862 0.000 1.978 59 A HA -0.099 4.222 4.320 0.001 0.000 0.220 59 A C 2.771 180.009 177.584 -0.577 0.000 1.170 59 A CA 1.627 52.907 52.037 -1.260 0.000 0.636 59 A CB -1.049 17.580 19.000 -0.618 0.000 0.810 59 A HN 0.461 nan 8.150 nan 0.000 0.448 60 G N -1.908 106.651 108.800 -0.401 0.000 2.394 60 G HA2 -0.138 3.823 3.960 0.001 0.000 0.215 60 G HA3 -0.138 3.823 3.960 0.001 0.000 0.215 60 G C 1.476 176.280 174.900 -0.160 0.000 1.165 60 G CA 0.935 45.872 45.100 -0.271 0.000 0.784 60 G HN 0.624 nan 8.290 nan 0.000 0.535 61 Y N 1.079 121.329 120.300 -0.083 0.000 2.293 61 Y HA 0.010 4.561 4.550 0.002 0.000 0.291 61 Y C 3.170 179.132 175.900 0.103 0.000 1.137 61 Y CA 0.312 58.461 58.100 0.082 0.000 1.202 61 Y CB 0.056 38.521 38.460 0.009 0.000 0.990 61 Y HN 0.285 nan 8.280 nan 0.000 0.537 62 A N 0.495 123.294 122.820 -0.035 0.000 1.858 62 A HA -0.193 4.128 4.320 0.001 0.000 0.216 62 A C 2.429 179.686 177.584 -0.545 0.000 1.190 62 A CA 1.756 53.580 52.037 -0.354 0.000 0.617 62 A CB -1.238 17.365 19.000 -0.662 0.000 0.827 62 A HN 0.412 nan 8.150 nan 0.000 0.443 63 A N 0.399 122.955 122.820 -0.440 0.000 1.892 63 A HA -0.177 4.144 4.320 0.001 0.000 0.218 63 A C 2.567 180.153 177.584 0.003 0.000 1.188 63 A CA 2.825 54.789 52.037 -0.121 0.000 0.631 63 A CB -1.173 17.860 19.000 0.054 0.000 0.822 63 A HN 1.107 nan 8.150 nan 0.000 0.447 64 S N -0.497 115.257 115.700 0.090 0.000 2.359 64 S HA -0.161 4.310 4.470 0.001 0.000 0.224 64 S C 1.825 176.447 174.600 0.036 0.000 1.035 64 S CA 1.627 59.958 58.200 0.219 0.000 1.018 64 S CB -0.525 62.975 63.200 0.500 0.000 0.876 64 S HN 0.370 nan 8.310 nan 0.000 0.448 65 I N 2.150 122.641 120.570 -0.131 0.000 2.617 65 I HA 0.238 4.409 4.170 0.001 0.000 0.256 65 I C 2.547 178.510 176.117 -0.256 0.000 1.167 65 I CA 0.511 61.543 61.300 -0.448 0.000 1.469 65 I CB -0.697 36.730 38.000 -0.954 0.000 1.098 65 I HN 0.378 nan 8.210 nan 0.000 0.436 66 A N 0.073 122.799 122.820 -0.156 0.000 1.978 66 A HA -0.105 4.216 4.320 0.001 0.000 0.220 66 A C 2.384 179.965 177.584 -0.006 0.000 1.170 66 A CA 1.692 53.707 52.037 -0.037 0.000 0.636 66 A CB -1.483 17.573 19.000 0.093 0.000 0.810 66 A HN 0.463 nan 8.150 nan 0.000 0.448 67 G N -1.767 107.034 108.800 0.001 0.000 2.394 67 G HA2 -0.186 3.774 3.960 0.001 0.000 0.215 67 G HA3 -0.186 3.774 3.960 0.001 0.000 0.215 67 G C 1.515 176.466 174.900 0.085 0.000 1.165 67 G CA 1.106 46.246 45.100 0.067 0.000 0.784 67 G HN 0.564 nan 8.290 nan 0.000 0.535 68 Y N 1.465 121.605 120.300 -0.267 0.000 2.097 68 Y HA -0.143 4.407 4.550 0.002 0.000 0.282 68 Y C 2.537 178.380 175.900 -0.095 0.000 1.152 68 Y CA 1.644 59.572 58.100 -0.286 0.000 1.136 68 Y CB -0.302 37.517 38.460 -1.068 0.000 0.975 68 Y HN 0.184 nan 8.280 nan 0.000 0.498 69 I N 0.138 120.539 120.570 -0.282 0.000 2.179 69 I HA -0.264 3.907 4.170 0.001 0.000 0.242 69 I C 2.170 178.129 176.117 -0.263 0.000 1.088 69 I CA 1.956 63.067 61.300 -0.316 0.000 1.357 69 I CB -0.370 37.549 38.000 -0.135 0.000 1.051 69 I HN 0.304 nan 8.210 nan 0.000 0.409 70 E N 0.165 120.273 120.200 -0.154 0.000 2.276 70 E HA 0.067 4.418 4.350 0.001 0.000 0.193 70 E C 1.414 177.924 176.600 -0.150 0.000 0.983 70 E CA 0.608 56.938 56.400 -0.116 0.000 0.861 70 E CB 0.241 29.922 29.700 -0.031 0.000 0.817 70 E HN 0.547 nan 8.360 nan 0.000 0.485 71 G N 2.671 111.387 108.800 -0.140 0.000 2.176 71 G HA2 -0.316 3.644 3.960 0.001 0.000 0.252 71 G HA3 -0.316 3.644 3.960 0.001 0.000 0.252 71 G C -0.028 174.882 174.900 0.016 0.000 1.024 71 G CA 1.031 46.046 45.100 -0.143 0.000 0.755 71 G HN 0.334 nan 8.290 nan 0.000 0.507 72 K N -1.219 119.214 120.400 0.055 0.000 2.477 72 K HA 0.728 5.049 4.320 0.001 0.000 0.255 72 K C -3.341 173.323 176.600 0.106 0.000 0.952 72 K CA -2.574 53.760 56.287 0.079 0.000 0.826 72 K CB 2.482 35.014 32.500 0.054 0.000 1.331 72 K HN -0.067 nan 8.250 nan 0.000 0.437 73 P HA 0.040 nan 4.420 nan 0.000 0.263 73 P C -0.148 177.231 177.300 0.131 0.000 1.195 73 P CA 0.113 63.287 63.100 0.123 0.000 0.762 73 P CB 0.677 32.444 31.700 0.112 0.000 0.799 74 G N 2.533 111.420 108.800 0.144 0.000 2.442 74 G HA2 0.377 4.338 3.960 0.001 0.000 0.249 74 G HA3 0.377 4.338 3.960 0.001 0.000 0.249 74 G C -0.714 174.292 174.900 0.177 0.000 1.263 74 G CA -0.216 44.995 45.100 0.186 0.000 0.846 74 G HN 0.365 nan 8.290 nan 0.000 0.555 75 V N 1.890 121.929 119.914 0.208 0.000 2.444 75 V HA 0.327 4.448 4.120 0.001 0.000 0.294 75 V C -0.080 176.101 176.094 0.145 0.000 1.022 75 V CA -0.971 61.405 62.300 0.127 0.000 0.850 75 V CB 1.283 33.128 31.823 0.036 0.000 0.992 75 V HN 0.908 nan 8.190 nan 0.000 0.426 76 C N 7.052 126.421 119.300 0.115 0.000 2.329 76 C HA 0.795 5.256 4.460 0.001 0.000 0.329 76 C C -0.413 174.635 174.990 0.097 0.000 1.275 76 C CA -0.558 58.516 59.018 0.092 0.000 1.726 76 C CB 0.452 28.225 27.740 0.055 0.000 2.291 76 C HN 0.833 nan 8.230 nan 0.000 0.514 77 L N 6.968 128.257 121.223 0.111 0.000 2.305 77 L HA 0.750 5.090 4.340 0.001 0.000 0.284 77 L C 0.403 177.388 176.870 0.192 0.000 1.013 77 L CA 0.598 55.540 54.840 0.170 0.000 0.819 77 L CB 1.686 43.891 42.059 0.242 0.000 1.227 77 L HN 0.954 nan 8.230 nan 0.000 0.417 78 T N 2.037 116.704 114.554 0.187 0.000 2.864 78 T HA 0.760 5.111 4.350 0.001 0.000 0.289 78 T C 0.119 174.930 174.700 0.186 0.000 1.082 78 T CA -0.123 62.081 62.100 0.173 0.000 1.009 78 T CB 1.179 70.137 68.868 0.150 0.000 1.234 78 T HN 0.628 nan 8.240 nan 0.000 0.526 79 V N 0.075 120.086 119.914 0.161 0.000 3.610 79 V HA 0.738 4.859 4.120 0.001 0.000 0.285 79 V C 0.745 176.948 176.094 0.181 0.000 1.012 79 V CA -0.373 62.025 62.300 0.163 0.000 0.975 79 V CB 0.241 32.147 31.823 0.138 0.000 1.247 79 V HN 1.242 nan 8.190 nan 0.000 0.424 80 S N -0.091 115.698 115.700 0.150 0.000 2.640 80 S HA 0.607 5.078 4.470 0.001 0.000 0.262 80 S C 1.438 176.093 174.600 0.092 0.000 1.232 80 S CA 0.018 58.284 58.200 0.111 0.000 0.988 80 S CB 0.217 63.462 63.200 0.075 0.000 1.034 80 S HN 2.218 nan 8.310 nan 0.000 0.569 81 A N 2.110 124.966 122.820 0.060 0.000 2.649 81 A HA -0.281 4.040 4.320 0.001 0.000 0.287 81 A C 0.015 177.659 177.584 0.100 0.000 3.583 81 A CA 2.538 54.619 52.037 0.074 0.000 0.999 81 A CB -3.004 15.975 19.000 -0.035 0.000 0.544 81 A HN 0.782 nan 8.150 nan 0.000 0.393 82 P HA -0.042 nan 4.420 nan 0.000 0.217 82 P C 1.696 178.970 177.300 -0.044 0.000 1.151 82 P CA 2.085 65.170 63.100 -0.026 0.000 0.828 82 P CB -0.691 30.977 31.700 -0.054 0.000 0.788 83 G N 0.091 108.886 108.800 -0.008 0.000 2.433 83 G HA2 -0.289 3.672 3.960 0.001 0.000 0.216 83 G HA3 -0.289 3.672 3.960 0.001 0.000 0.216 83 G C 1.418 176.323 174.900 0.007 0.000 1.186 83 G CA 0.616 45.707 45.100 -0.014 0.000 0.779 83 G HN 0.205 nan 8.290 nan 0.000 0.543 84 F N 1.365 121.294 119.950 -0.034 0.000 2.087 84 F HA -0.121 4.407 4.527 0.002 0.000 0.299 84 F C 2.370 178.109 175.800 -0.101 0.000 1.100 84 F CA 1.484 59.458 58.000 -0.043 0.000 1.226 84 F CB -0.410 38.573 39.000 -0.029 0.000 0.983 84 F HN 0.069 nan 8.300 nan 0.000 0.479 85 L N 0.324 121.317 121.223 -0.384 0.000 1.989 85 L HA -0.315 4.026 4.340 0.001 0.000 0.211 85 L C 2.409 179.033 176.870 -0.410 0.000 1.071 85 L CA 1.730 56.283 54.840 -0.480 0.000 0.749 85 L CB -0.899 41.053 42.059 -0.178 0.000 0.890 85 L HN 0.240 nan 8.230 nan 0.000 0.431 86 N N 0.310 118.851 118.700 -0.266 0.000 2.061 86 N HA -0.174 4.567 4.740 0.001 0.000 0.193 86 N C 1.732 177.078 175.510 -0.273 0.000 1.030 86 N CA 1.744 54.673 53.050 -0.202 0.000 0.856 86 N CB -0.777 37.578 38.487 -0.221 0.000 1.023 86 N HN 0.396 nan 8.380 nan 0.000 0.424 87 G N 0.372 108.996 108.800 -0.293 0.000 2.422 87 G HA2 -0.151 3.810 3.960 0.001 0.000 0.218 87 G HA3 -0.151 3.810 3.960 0.001 0.000 0.218 87 G C 1.626 176.326 174.900 -0.333 0.000 1.140 87 G CA 0.420 45.356 45.100 -0.274 0.000 0.775 87 G HN 0.263 nan 8.290 nan 0.000 0.545 88 V N 1.764 121.359 119.914 -0.533 0.000 2.759 88 V HA -0.129 3.992 4.120 0.001 0.000 0.256 88 V C 3.281 179.135 176.094 -0.400 0.000 1.080 88 V CA 2.598 64.577 62.300 -0.534 0.000 1.101 88 V CB -0.489 30.788 31.823 -0.910 0.000 0.698 88 V HN 0.648 nan 8.190 nan 0.000 0.477 89 T N -2.958 111.370 114.554 -0.377 0.000 2.788 89 T HA -0.154 4.197 4.350 0.001 0.000 0.268 89 T C 1.922 176.543 174.700 -0.131 0.000 1.044 89 T CA 1.832 63.780 62.100 -0.253 0.000 1.139 89 T CB -0.446 68.287 68.868 -0.225 0.000 0.867 89 T HN 0.481 nan 8.240 nan 0.000 0.454 90 S N 1.599 117.133 115.700 -0.276 0.000 2.371 90 S HA 0.112 4.582 4.470 0.001 0.000 0.224 90 S C 1.829 176.460 174.600 0.050 0.000 1.029 90 S CA 0.705 58.762 58.200 -0.239 0.000 0.978 90 S CB -0.630 62.251 63.200 -0.532 0.000 0.833 90 S HN 0.310 nan 8.310 nan 0.000 0.466 91 L N 2.255 123.463 121.223 -0.024 0.000 2.043 91 L HA -0.151 4.189 4.340 0.001 0.000 0.212 91 L C 2.427 179.326 176.870 0.048 0.000 1.075 91 L CA 1.904 56.764 54.840 0.033 0.000 0.752 91 L CB -0.994 41.075 42.059 0.017 0.000 0.891 91 L HN 0.295 nan 8.230 nan 0.000 0.432 92 A N -1.591 121.264 122.820 0.058 0.000 1.933 92 A HA -0.309 4.012 4.320 0.001 0.000 0.218 92 A C 2.246 179.766 177.584 -0.106 0.000 1.175 92 A CA 1.808 53.902 52.037 0.094 0.000 0.628 92 A CB -1.013 18.143 19.000 0.260 0.000 0.814 92 A HN 0.749 nan 8.150 nan 0.000 0.444 93 H N -0.030 119.015 119.070 -0.043 0.000 2.321 93 H HA 0.047 4.604 4.556 0.001 0.000 0.300 93 H C 2.116 177.314 175.328 -0.218 0.000 1.087 93 H CA 2.049 58.027 56.048 -0.118 0.000 1.319 93 H CB -0.321 29.615 29.762 0.290 0.000 1.379 93 H HN 0.361 nan 8.280 nan 0.000 0.501 94 A N -0.254 122.469 122.820 -0.161 0.000 1.883 94 A HA -0.207 4.114 4.320 0.001 0.000 0.217 94 A C 2.515 179.913 177.584 -0.310 0.000 1.186 94 A CA 2.285 54.213 52.037 -0.181 0.000 0.624 94 A CB -1.217 17.843 19.000 0.099 0.000 0.822 94 A HN 0.607 nan 8.150 nan 0.000 0.444 95 T N -0.058 114.360 114.554 -0.227 0.000 2.720 95 T HA -0.132 4.219 4.350 0.001 0.000 0.268 95 T C 1.955 176.440 174.700 -0.357 0.000 1.037 95 T CA 1.977 63.944 62.100 -0.222 0.000 1.144 95 T CB -0.642 68.149 68.868 -0.129 0.000 0.864 95 T HN 0.581 nan 8.240 nan 0.000 0.444 96 T N 2.226 116.454 114.554 -0.544 0.000 2.833 96 T HA -0.046 4.305 4.350 0.001 0.000 0.269 96 T C 1.780 176.101 174.700 -0.633 0.000 1.054 96 T CA 0.806 62.506 62.100 -0.667 0.000 1.135 96 T CB -0.177 67.969 68.868 -1.204 0.000 0.869 96 T HN 0.396 nan 8.240 nan 0.000 0.466 97 N N -0.106 118.101 118.700 -0.822 0.000 2.353 97 N HA 0.067 4.807 4.740 0.001 0.000 0.185 97 N C 0.101 175.083 175.510 -0.881 0.000 1.098 97 N CA 0.280 52.713 53.050 -1.028 0.000 0.872 97 N CB 0.102 37.497 38.487 -1.819 0.000 0.970 97 N HN 0.303 nan 8.380 nan 0.000 0.467 98 C N 0.728 119.689 119.300 -0.565 0.000 4.657 98 C HA -0.151 4.310 4.460 0.001 0.000 0.299 98 C C 0.002 174.925 174.990 -0.112 0.000 1.259 98 C CA -0.538 58.303 59.018 -0.294 0.000 2.148 98 C CB -3.233 24.361 27.740 -0.242 0.000 1.207 98 C HN 0.290 nan 8.230 nan 0.000 0.764 99 F N 2.215 122.042 119.950 -0.206 0.000 2.415 99 F HA 0.452 4.980 4.527 0.001 0.000 0.348 99 F C -1.506 174.260 175.800 -0.057 0.000 1.119 99 F CA -2.491 55.436 58.000 -0.123 0.000 1.069 99 F CB 1.632 40.593 39.000 -0.065 0.000 1.124 99 F HN -0.003 nan 8.300 nan 0.000 0.472 100 P HA 0.156 nan 4.420 nan 0.000 0.276 100 P C -0.878 176.514 177.300 0.153 0.000 1.235 100 P CA -0.148 63.039 63.100 0.145 0.000 0.772 100 P CB 1.729 33.532 31.700 0.171 0.000 0.871 101 M N 3.897 123.577 119.600 0.134 0.000 2.471 101 M HA 0.454 4.935 4.480 0.001 0.000 0.284 101 M C -2.078 174.300 176.300 0.129 0.000 1.203 101 M CA -0.783 54.597 55.300 0.135 0.000 0.915 101 M CB 2.052 34.737 32.600 0.142 0.000 1.734 101 M HN 0.124 nan 8.290 nan 0.000 0.485 102 I N 4.432 125.079 120.570 0.128 0.000 2.418 102 I HA 0.361 4.531 4.170 0.001 0.000 0.287 102 I C -1.294 174.909 176.117 0.142 0.000 1.008 102 I CA -0.865 60.515 61.300 0.132 0.000 1.104 102 I CB 1.990 40.054 38.000 0.106 0.000 1.264 102 I HN 0.544 nan 8.210 nan 0.000 0.438 103 L N 8.281 129.623 121.223 0.199 0.000 2.255 103 L HA 0.485 4.826 4.340 0.001 0.000 0.289 103 L C -0.936 176.092 176.870 0.263 0.000 1.046 103 L CA 0.004 54.995 54.840 0.252 0.000 0.816 103 L CB 0.560 42.816 42.059 0.329 0.000 1.197 103 L HN 0.443 nan 8.230 nan 0.000 0.427 104 L N 4.990 126.318 121.223 0.175 0.000 2.265 104 L HA 0.510 4.851 4.340 0.001 0.000 0.288 104 L C -0.035 176.967 176.870 0.221 0.000 1.058 104 L CA -0.167 54.747 54.840 0.122 0.000 0.809 104 L CB 1.103 43.210 42.059 0.080 0.000 1.179 104 L HN 0.650 nan 8.230 nan 0.000 0.429 105 S N 1.390 117.239 115.700 0.249 0.000 2.557 105 S HA 0.518 4.989 4.470 0.001 0.000 0.291 105 S C 0.262 174.993 174.600 0.219 0.000 1.116 105 S CA -0.705 57.687 58.200 0.320 0.000 0.992 105 S CB 1.933 65.468 63.200 0.559 0.000 1.028 105 S HN 0.767 nan 8.310 nan 0.000 0.484 106 G N 2.029 110.972 108.800 0.238 0.000 2.484 106 G HA2 0.437 4.398 3.960 0.001 0.000 0.235 106 G HA3 0.437 4.398 3.960 0.001 0.000 0.235 106 G C 0.038 175.034 174.900 0.161 0.000 1.282 106 G CA -0.079 45.167 45.100 0.244 0.000 0.857 106 G HN 0.844 nan 8.290 nan 0.000 0.571 107 S N 0.074 115.843 115.700 0.115 0.000 2.685 107 S HA 0.788 5.259 4.470 0.001 0.000 0.282 107 S C 0.038 174.683 174.600 0.075 0.000 1.159 107 S CA -0.657 57.581 58.200 0.064 0.000 0.833 107 S CB 1.743 64.945 63.200 0.002 0.000 1.151 107 S HN 0.642 nan 8.310 nan 0.000 0.485 108 S N 0.077 115.814 115.700 0.062 0.000 2.566 108 S HA 0.401 4.872 4.470 0.001 0.000 0.277 108 S C -0.150 174.476 174.600 0.044 0.000 1.150 108 S CA -0.765 57.484 58.200 0.082 0.000 1.032 108 S CB -0.139 63.120 63.200 0.098 0.000 1.157 108 S HN 0.809 nan 8.310 nan 0.000 0.507 109 E N 0.537 120.765 120.200 0.046 0.000 2.299 109 E HA 0.119 4.470 4.350 0.001 0.000 0.272 109 E C 0.910 177.517 176.600 0.012 0.000 1.043 109 E CA -0.176 56.239 56.400 0.025 0.000 0.895 109 E CB 0.572 30.290 29.700 0.030 0.000 1.011 109 E HN 0.395 nan 8.360 nan 0.000 0.432 110 R N 3.647 124.146 120.500 -0.001 0.000 2.094 110 R HA -0.251 4.090 4.340 0.001 0.000 0.239 110 R C 1.242 177.542 176.300 -0.001 0.000 1.137 110 R CA 2.343 58.439 56.100 -0.006 0.000 0.943 110 R CB -0.013 30.279 30.300 -0.014 0.000 0.850 110 R HN 0.654 nan 8.270 nan 0.000 0.433 111 E N -0.353 119.848 120.200 0.001 0.000 2.070 111 E HA -0.231 4.120 4.350 0.001 0.000 0.197 111 E C 2.043 178.647 176.600 0.007 0.000 1.004 111 E CA 1.900 58.302 56.400 0.003 0.000 0.805 111 E CB -0.248 29.455 29.700 0.004 0.000 0.744 111 E HN 0.464 nan 8.360 nan 0.000 0.451 112 I N 0.293 120.870 120.570 0.012 0.000 2.333 112 I HA -0.176 3.995 4.170 0.001 0.000 0.246 112 I C 2.354 178.479 176.117 0.013 0.000 1.106 112 I CA 0.477 61.786 61.300 0.016 0.000 1.411 112 I CB -0.129 37.886 38.000 0.026 0.000 1.082 112 I HN -0.045 nan 8.210 nan 0.000 0.420 113 V N 0.961 120.882 119.914 0.011 0.000 2.343 113 V HA -0.270 3.851 4.120 0.001 0.000 0.247 113 V C 1.930 178.025 176.094 0.002 0.000 1.051 113 V CA 1.939 64.242 62.300 0.005 0.000 1.036 113 V CB -0.640 31.183 31.823 0.001 0.000 0.654 113 V HN 0.374 nan 8.190 nan 0.000 0.451 114 D N -0.189 120.211 120.400 0.001 0.000 2.264 114 D HA -0.046 4.595 4.640 0.001 0.000 0.208 114 D C 1.670 177.971 176.300 0.001 0.000 0.966 114 D CA 0.965 54.965 54.000 -0.000 0.000 0.864 114 D CB -0.017 40.782 40.800 -0.001 0.000 0.933 114 D HN 0.344 nan 8.370 nan 0.000 0.499 115 L N 0.096 121.321 121.223 0.003 0.000 2.653 115 L HA 0.123 4.464 4.340 0.001 0.000 0.231 115 L C 0.027 176.900 176.870 0.005 0.000 1.153 115 L CA 0.041 54.884 54.840 0.004 0.000 0.933 115 L CB -0.077 41.985 42.059 0.005 0.000 1.175 115 L HN -0.096 nan 8.230 nan 0.000 0.473 116 Q N 0.160 119.963 119.800 0.005 0.000 2.416 116 Q HA -0.306 4.035 4.340 0.001 0.000 0.319 116 Q C 0.857 176.861 176.000 0.007 0.000 1.318 116 Q CA 0.471 56.277 55.803 0.005 0.000 0.915 116 Q CB -1.142 27.598 28.738 0.003 0.000 1.184 116 Q HN 0.613 nan 8.270 nan 0.000 0.444 117 Q N -0.698 119.108 119.800 0.010 0.000 2.398 117 Q HA 0.122 4.463 4.340 0.001 0.000 0.204 117 Q C 1.051 177.061 176.000 0.016 0.000 0.932 117 Q CA 0.612 56.423 55.803 0.013 0.000 0.916 117 Q CB 0.713 29.460 28.738 0.015 0.000 1.024 117 Q HN 0.645 nan 8.270 nan 0.000 0.504 118 G N 2.293 111.103 108.800 0.017 0.000 2.580 118 G HA2 -0.157 3.804 3.960 0.001 0.000 0.204 118 G HA3 -0.157 3.804 3.960 0.001 0.000 0.204 118 G C -0.708 174.213 174.900 0.034 0.000 1.107 118 G CA -0.215 44.896 45.100 0.019 0.000 0.881 118 G HN 0.197 nan 8.290 nan 0.000 0.497 119 D N -0.755 119.668 120.400 0.038 0.000 2.363 119 D HA 0.318 4.959 4.640 0.001 0.000 0.240 119 D C 0.809 177.165 176.300 0.094 0.000 1.236 119 D CA -0.306 53.736 54.000 0.070 0.000 0.927 119 D CB 0.306 41.143 40.800 0.063 0.000 1.150 119 D HN 0.281 nan 8.370 nan 0.000 0.458 120 Y N 1.673 121.984 120.300 0.018 0.000 2.721 120 Y HA -0.030 4.521 4.550 0.002 0.000 0.329 120 Y C 0.589 176.504 175.900 0.025 0.000 1.211 120 Y CA 0.496 58.609 58.100 0.022 0.000 1.512 120 Y CB -0.180 38.295 38.460 0.025 0.000 1.249 120 Y HN 0.515 nan 8.280 nan 0.000 0.549 121 E N 3.137 123.010 120.200 -0.545 0.000 2.197 121 E HA -0.365 3.986 4.350 0.001 0.000 0.184 121 E C -0.443 176.073 176.600 -0.140 0.000 1.439 121 E CA 0.863 57.024 56.400 -0.399 0.000 0.688 121 E CB -0.753 28.625 29.700 -0.536 0.000 1.090 121 E HN 0.710 nan 8.360 nan 0.000 0.341 122 E N 1.267 121.417 120.200 -0.083 0.000 2.289 122 E HA 0.453 4.804 4.350 0.001 0.000 0.278 122 E C -0.181 176.402 176.600 -0.029 0.000 1.032 122 E CA -0.073 56.307 56.400 -0.033 0.000 0.854 122 E CB 0.770 30.461 29.700 -0.014 0.000 1.046 122 E HN 0.333 nan 8.360 nan 0.000 0.409 123 M N 3.922 123.506 119.600 -0.028 0.000 2.529 123 M HA 0.081 4.562 4.480 0.001 0.000 0.291 123 M C -2.100 174.167 176.300 -0.054 0.000 1.093 123 M CA -0.694 54.589 55.300 -0.028 0.000 0.890 123 M CB 1.779 34.370 32.600 -0.015 0.000 1.794 123 M HN 0.399 nan 8.290 nan 0.000 0.524 124 D N 3.471 123.847 120.400 -0.041 0.000 2.435 124 D HA 0.185 4.826 4.640 0.001 0.000 0.230 124 D C 0.465 176.704 176.300 -0.102 0.000 1.215 124 D CA 0.427 54.396 54.000 -0.052 0.000 0.947 124 D CB 0.837 41.624 40.800 -0.021 0.000 1.048 124 D HN 0.678 nan 8.370 nan 0.000 0.512 125 Q N 2.506 122.164 119.800 -0.237 0.000 2.245 125 Q HA -0.069 4.272 4.340 0.001 0.000 0.201 125 Q C 1.912 177.698 176.000 -0.357 0.000 0.955 125 Q CA 0.655 56.068 55.803 -0.650 0.000 0.870 125 Q CB 0.283 28.303 28.738 -1.196 0.000 0.945 125 Q HN 0.559 nan 8.270 nan 0.000 0.461 126 M N 0.815 120.414 119.600 -0.002 0.000 2.117 126 M HA -0.193 4.288 4.480 0.001 0.000 0.262 126 M C 1.701 178.045 176.300 0.074 0.000 1.065 126 M CA 1.608 57.010 55.300 0.170 0.000 1.114 126 M CB 0.001 32.668 32.600 0.112 0.000 1.361 126 M HN 0.151 nan 8.290 nan 0.000 0.408 127 N N -0.316 118.396 118.700 0.021 0.000 2.171 127 N HA -0.108 4.633 4.740 0.001 0.000 0.184 127 N C 1.244 176.769 175.510 0.026 0.000 1.021 127 N CA 1.695 54.754 53.050 0.015 0.000 0.854 127 N CB -0.099 38.391 38.487 0.005 0.000 0.994 127 N HN 0.276 nan 8.380 nan 0.000 0.426 128 V N -0.152 119.794 119.914 0.053 0.000 3.041 128 V HA 0.121 4.242 4.120 0.001 0.000 0.260 128 V C 2.258 178.467 176.094 0.192 0.000 1.105 128 V CA 1.267 63.641 62.300 0.123 0.000 1.125 128 V CB -1.195 30.741 31.823 0.187 0.000 0.730 128 V HN 0.397 nan 8.190 nan 0.000 0.479 129 A N 0.347 123.277 122.820 0.184 0.000 2.066 129 A HA -0.100 4.221 4.320 0.001 0.000 0.218 129 A C 2.418 180.041 177.584 0.065 0.000 1.157 129 A CA 1.008 53.150 52.037 0.175 0.000 0.670 129 A CB -0.423 18.593 19.000 0.027 0.000 0.804 129 A HN 0.467 nan 8.150 nan 0.000 0.453 130 R N -0.095 120.401 120.500 -0.006 0.000 2.096 130 R HA -0.140 4.201 4.340 0.001 0.000 0.240 130 R C -0.643 175.581 176.300 -0.128 0.000 1.139 130 R CA 1.875 57.940 56.100 -0.058 0.000 0.952 130 R CB -1.514 28.753 30.300 -0.055 0.000 0.854 130 R HN 0.483 nan 8.270 nan 0.000 0.436 131 P HA -0.081 nan 4.420 nan 0.000 0.233 131 P C 0.189 177.306 177.300 -0.305 0.000 1.167 131 P CA 1.312 64.219 63.100 -0.323 0.000 0.770 131 P CB 0.037 31.479 31.700 -0.430 0.000 0.837 132 H N -1.109 117.971 119.070 0.016 0.000 2.549 132 H HA 0.235 4.792 4.556 0.001 0.000 0.279 132 H C 0.904 176.228 175.328 -0.006 0.000 1.018 132 H CA -0.112 55.946 56.048 0.016 0.000 1.175 132 H CB -0.141 29.627 29.762 0.010 0.000 1.485 132 H HN 0.264 nan 8.280 nan 0.000 0.543 133 C N -1.602 117.732 119.300 0.056 0.000 3.318 133 C HA 0.406 4.867 4.460 0.001 0.000 0.322 133 C C 1.476 176.456 174.990 -0.015 0.000 1.398 133 C CA -1.084 57.955 59.018 0.035 0.000 1.339 133 C CB 2.647 30.434 27.740 0.079 0.000 1.668 133 C HN 0.084 nan 8.230 nan 0.000 0.462 134 K N 0.839 121.228 120.400 -0.019 0.000 2.025 134 K HA 0.292 4.613 4.320 0.001 0.000 0.207 134 K C 0.779 177.329 176.600 -0.083 0.000 1.049 134 K CA 1.942 58.208 56.287 -0.036 0.000 0.933 134 K CB -0.035 32.461 32.500 -0.008 0.000 0.714 134 K HN 0.923 nan 8.250 nan 0.000 0.438 135 A N 0.490 123.224 122.820 -0.142 0.000 2.486 135 A HA 0.427 4.748 4.320 0.001 0.000 0.300 135 A C -1.262 176.044 177.584 -0.464 0.000 1.048 135 A CA -0.590 51.214 52.037 -0.388 0.000 0.696 135 A CB 2.024 20.685 19.000 -0.565 0.000 1.278 135 A HN -0.022 nan 8.150 nan 0.000 0.405 136 S N 1.732 117.128 115.700 -0.506 0.000 2.640 136 S HA 0.784 5.255 4.470 0.001 0.000 0.320 136 S C -1.048 173.342 174.600 -0.349 0.000 1.097 136 S CA -0.362 57.705 58.200 -0.221 0.000 1.092 136 S CB -0.248 62.974 63.200 0.037 0.000 0.988 136 S HN 0.442 nan 8.310 nan 0.000 0.470 137 F N 2.683 122.643 119.950 0.017 0.000 2.557 137 F HA 0.670 5.198 4.527 0.002 0.000 0.336 137 F C 0.615 176.346 175.800 -0.116 0.000 1.058 137 F CA -1.238 56.738 58.000 -0.041 0.000 0.988 137 F CB 1.497 40.467 39.000 -0.050 0.000 1.275 137 F HN 0.376 nan 8.300 nan 0.000 0.488 138 R N 1.520 122.096 120.500 0.127 0.000 2.538 138 R HA 0.565 4.906 4.340 0.001 0.000 0.292 138 R C -1.860 174.418 176.300 -0.036 0.000 1.008 138 R CA -0.534 55.557 56.100 -0.015 0.000 0.896 138 R CB 1.354 31.640 30.300 -0.023 0.000 1.187 138 R HN 0.716 nan 8.270 nan 0.000 0.440 139 I N 4.854 125.367 120.570 -0.095 0.000 2.291 139 I HA 0.163 4.334 4.170 0.001 0.000 0.290 139 I C 0.325 176.359 176.117 -0.139 0.000 1.050 139 I CA -0.350 60.882 61.300 -0.114 0.000 1.245 139 I CB 1.431 39.350 38.000 -0.135 0.000 1.405 139 I HN 0.706 nan 8.210 nan 0.000 0.478 140 N N 2.310 120.947 118.700 -0.106 0.000 2.409 140 N HA -0.009 4.732 4.740 0.001 0.000 0.174 140 N C 0.343 175.785 175.510 -0.114 0.000 1.037 140 N CA 0.354 53.340 53.050 -0.107 0.000 0.898 140 N CB 0.386 38.831 38.487 -0.069 0.000 1.010 140 N HN 0.441 nan 8.380 nan 0.000 0.445 141 S N -0.449 115.192 115.700 -0.099 0.000 2.502 141 S HA 0.345 4.815 4.470 0.001 0.000 0.304 141 S C 0.832 175.382 174.600 -0.083 0.000 1.097 141 S CA -0.739 57.411 58.200 -0.082 0.000 1.045 141 S CB 0.805 63.972 63.200 -0.055 0.000 1.019 141 S HN 0.227 nan 8.310 nan 0.000 0.481 142 I N 4.824 125.347 120.570 -0.078 0.000 2.248 142 I HA -0.242 3.928 4.170 0.001 0.000 0.248 142 I C 2.162 178.262 176.117 -0.028 0.000 1.107 142 I CA 1.973 63.238 61.300 -0.058 0.000 1.373 142 I CB -0.055 37.922 38.000 -0.037 0.000 1.055 142 I HN 0.821 nan 8.210 nan 0.000 0.418 143 K N -0.681 119.706 120.400 -0.022 0.000 2.442 143 K HA -0.101 4.220 4.320 0.001 0.000 0.198 143 K C 0.861 177.458 176.600 -0.004 0.000 1.042 143 K CA 1.328 57.611 56.287 -0.006 0.000 0.958 143 K CB -0.119 32.377 32.500 -0.007 0.000 0.766 143 K HN 0.284 nan 8.250 nan 0.000 0.474 144 D N 0.543 120.930 120.400 -0.022 0.000 2.369 144 D HA 0.171 4.812 4.640 0.001 0.000 0.211 144 D C 1.443 177.726 176.300 -0.029 0.000 1.077 144 D CA 0.042 54.026 54.000 -0.025 0.000 0.842 144 D CB 0.221 40.993 40.800 -0.046 0.000 0.947 144 D HN 0.228 nan 8.370 nan 0.000 0.509 145 I N 1.498 122.052 120.570 -0.026 0.000 2.202 145 I HA -0.156 4.015 4.170 0.001 0.000 0.242 145 I C -0.617 175.494 176.117 -0.010 0.000 1.091 145 I CA 1.086 62.367 61.300 -0.031 0.000 1.368 145 I CB -1.236 36.749 38.000 -0.024 0.000 1.058 145 I HN -0.048 nan 8.210 nan 0.000 0.410 146 P HA -0.188 nan 4.420 nan 0.000 0.216 146 P C 1.871 179.226 177.300 0.091 0.000 1.153 146 P CA 1.477 64.600 63.100 0.038 0.000 0.858 146 P CB 0.025 31.817 31.700 0.154 0.000 0.789 147 I N -0.785 119.893 120.570 0.181 0.000 2.252 147 I HA -0.102 4.069 4.170 0.001 0.000 0.245 147 I C 2.375 178.483 176.117 -0.015 0.000 1.102 147 I CA 1.951 63.356 61.300 0.175 0.000 1.385 147 I CB -1.823 36.224 38.000 0.077 0.000 1.064 147 I HN 0.015 nan 8.210 nan 0.000 0.414 148 G N 1.371 110.119 108.800 -0.086 0.000 2.440 148 G HA2 -0.218 3.743 3.960 0.001 0.000 0.218 148 G HA3 -0.218 3.743 3.960 0.001 0.000 0.218 148 G C 1.565 176.373 174.900 -0.154 0.000 1.154 148 G CA 0.362 45.350 45.100 -0.186 0.000 0.767 148 G HN 0.211 nan 8.290 nan 0.000 0.552 149 I N 1.710 122.226 120.570 -0.090 0.000 2.439 149 I HA -0.012 4.159 4.170 0.001 0.000 0.251 149 I C 3.178 179.250 176.117 -0.075 0.000 1.139 149 I CA 0.876 62.135 61.300 -0.068 0.000 1.438 149 I CB -1.261 36.704 38.000 -0.059 0.000 1.085 149 I HN 0.251 nan 8.210 nan 0.000 0.427 150 A N 1.132 123.891 122.820 -0.102 0.000 1.877 150 A HA -0.188 4.133 4.320 0.001 0.000 0.216 150 A C 2.474 180.047 177.584 -0.017 0.000 1.186 150 A CA 1.189 53.183 52.037 -0.072 0.000 0.620 150 A CB -0.492 18.509 19.000 0.001 0.000 0.822 150 A HN 0.287 nan 8.150 nan 0.000 0.443 151 R N -0.553 119.901 120.500 -0.076 0.000 2.083 151 R HA -0.131 4.210 4.340 0.001 0.000 0.237 151 R C 2.500 178.807 176.300 0.011 0.000 1.137 151 R CA 1.344 57.367 56.100 -0.128 0.000 0.951 151 R CB -0.622 29.372 30.300 -0.509 0.000 0.851 151 R HN 0.524 nan 8.270 nan 0.000 0.434 152 A N 0.753 123.584 122.820 0.018 0.000 1.902 152 A HA -0.111 4.210 4.320 0.001 0.000 0.217 152 A C 2.416 180.080 177.584 0.133 0.000 1.181 152 A CA 1.456 53.600 52.037 0.178 0.000 0.623 152 A CB -0.477 18.606 19.000 0.138 0.000 0.818 152 A HN 0.120 nan 8.150 nan 0.000 0.443 153 V N -0.166 119.792 119.914 0.073 0.000 2.379 153 V HA -0.212 3.908 4.120 0.001 0.000 0.245 153 V C 2.609 178.751 176.094 0.080 0.000 1.044 153 V CA 2.016 64.357 62.300 0.069 0.000 1.036 153 V CB -0.788 31.055 31.823 0.034 0.000 0.664 153 V HN 0.500 nan 8.190 nan 0.000 0.453 154 R N -0.118 120.428 120.500 0.076 0.000 2.081 154 R HA -0.137 4.204 4.340 0.001 0.000 0.235 154 R C 2.367 178.729 176.300 0.102 0.000 1.131 154 R CA 1.943 58.093 56.100 0.083 0.000 0.960 154 R CB -0.668 29.680 30.300 0.079 0.000 0.856 154 R HN 0.502 nan 8.270 nan 0.000 0.436 155 T N 0.674 115.310 114.554 0.136 0.000 2.867 155 T HA -0.058 4.293 4.350 0.001 0.000 0.268 155 T C 1.891 176.658 174.700 0.111 0.000 1.057 155 T CA 1.197 63.384 62.100 0.145 0.000 1.136 155 T CB -0.092 68.913 68.868 0.228 0.000 0.874 155 T HN 0.344 nan 8.240 nan 0.000 0.466 156 A N 1.368 124.258 122.820 0.116 0.000 1.898 156 A HA 0.004 4.325 4.320 0.001 0.000 0.216 156 A C 2.528 180.170 177.584 0.096 0.000 1.181 156 A CA 1.687 53.785 52.037 0.102 0.000 0.620 156 A CB -0.632 18.436 19.000 0.113 0.000 0.819 156 A HN 0.493 nan 8.150 nan 0.000 0.442 157 V N -2.200 117.776 119.914 0.105 0.000 3.565 157 V HA 0.168 4.288 4.120 0.001 0.000 0.260 157 V C 1.070 177.229 176.094 0.109 0.000 1.231 157 V CA 0.651 63.025 62.300 0.124 0.000 1.100 157 V CB -0.898 30.999 31.823 0.123 0.000 0.807 157 V HN 0.542 nan 8.190 nan 0.000 0.454 158 S N 0.226 115.977 115.700 0.086 0.000 2.669 158 S HA 0.708 5.179 4.470 0.001 0.000 0.270 158 S C 1.023 175.658 174.600 0.059 0.000 1.225 158 S CA 0.315 58.559 58.200 0.073 0.000 0.991 158 S CB 0.843 64.084 63.200 0.067 0.000 0.987 158 S HN 1.781 nan 8.310 nan 0.000 0.552 159 G N 1.625 110.455 108.800 0.050 0.000 2.627 159 G HA2 -0.356 3.605 3.960 0.001 0.000 0.312 159 G HA3 -0.356 3.605 3.960 0.001 0.000 0.312 159 G C -0.025 174.891 174.900 0.028 0.000 1.299 159 G CA 0.530 45.651 45.100 0.035 0.000 0.989 159 G HN 1.137 nan 8.290 nan 0.000 0.547 160 R N 1.859 122.363 120.500 0.006 0.000 2.351 160 R HA 0.398 4.739 4.340 0.001 0.000 0.318 160 R C -2.112 174.170 176.300 -0.029 0.000 1.055 160 R CA -0.972 55.115 56.100 -0.022 0.000 0.968 160 R CB 0.384 30.660 30.300 -0.040 0.000 0.974 160 R HN 0.288 nan 8.270 nan 0.000 0.439 161 P HA 0.256 nan 4.420 nan 0.000 0.271 161 P C -0.434 176.830 177.300 -0.059 0.000 1.233 161 P CA -0.162 62.912 63.100 -0.043 0.000 0.789 161 P CB 1.133 32.769 31.700 -0.108 0.000 0.951 162 G N -0.953 107.841 108.800 -0.011 0.000 2.325 162 G HA2 0.498 4.459 3.960 0.001 0.000 0.295 162 G HA3 0.498 4.459 3.960 0.001 0.000 0.295 162 G C -1.071 173.847 174.900 0.030 0.000 1.274 162 G CA -0.218 44.869 45.100 -0.021 0.000 0.857 162 G HN 0.598 nan 8.290 nan 0.000 0.499 163 G N -1.212 107.602 108.800 0.024 0.000 2.395 163 G HA2 0.612 4.573 3.960 0.001 0.000 0.283 163 G HA3 0.612 4.573 3.960 0.001 0.000 0.283 163 G C -0.686 174.261 174.900 0.078 0.000 1.178 163 G CA -0.182 44.957 45.100 0.066 0.000 0.837 163 G HN 1.107 nan 8.290 nan 0.000 0.518 164 V N 2.080 122.065 119.914 0.118 0.000 2.656 164 V HA 0.358 4.479 4.120 0.001 0.000 0.307 164 V C -1.125 175.094 176.094 0.209 0.000 1.051 164 V CA -0.943 61.436 62.300 0.132 0.000 0.893 164 V CB 1.677 33.602 31.823 0.169 0.000 0.999 164 V HN 0.715 nan 8.190 nan 0.000 0.426 165 Y N 4.375 124.716 120.300 0.068 0.000 2.341 165 Y HA 0.721 5.272 4.550 0.002 0.000 0.337 165 Y C -0.555 175.425 175.900 0.134 0.000 1.014 165 Y CA -0.991 57.180 58.100 0.118 0.000 1.111 165 Y CB 1.793 40.343 38.460 0.150 0.000 1.194 165 Y HN 0.379 nan 8.280 nan 0.000 0.462 166 V N 6.423 126.059 119.914 -0.463 0.000 2.378 166 V HA 0.199 4.320 4.120 0.001 0.000 0.288 166 V C -0.801 174.831 176.094 -0.769 0.000 1.016 166 V CA -0.985 61.059 62.300 -0.428 0.000 0.840 166 V CB 1.353 33.108 31.823 -0.114 0.000 0.994 166 V HN 0.799 nan 8.190 nan 0.000 0.431 167 D N 4.367 124.331 120.400 -0.726 0.000 2.277 167 D HA 0.463 5.104 4.640 0.001 0.000 0.249 167 D C -0.445 175.712 176.300 -0.238 0.000 1.134 167 D CA -0.159 53.551 54.000 -0.484 0.000 0.863 167 D CB 0.963 41.615 40.800 -0.247 0.000 1.143 167 D HN 0.482 nan 8.370 nan 0.000 0.458 168 L N 6.504 127.636 121.223 -0.151 0.000 2.435 168 L HA 0.369 4.710 4.340 0.001 0.000 0.253 168 L C -2.083 174.675 176.870 -0.187 0.000 1.087 168 L CA -1.974 52.746 54.840 -0.200 0.000 0.950 168 L CB 1.154 43.162 42.059 -0.085 0.000 1.304 168 L HN 0.318 nan 8.230 nan 0.000 0.453 169 P HA -0.070 nan 4.420 nan 0.000 0.265 169 P C 0.719 177.928 177.300 -0.152 0.000 1.187 169 P CA 0.160 63.184 63.100 -0.126 0.000 0.766 169 P CB 1.232 32.857 31.700 -0.125 0.000 0.820 170 A N 4.297 127.122 122.820 0.009 0.000 1.948 170 A HA -0.233 4.088 4.320 0.001 0.000 0.220 170 A C 2.027 179.624 177.584 0.022 0.000 1.177 170 A CA 1.677 53.784 52.037 0.117 0.000 0.636 170 A CB -1.007 18.070 19.000 0.129 0.000 0.815 170 A HN 0.543 nan 8.150 nan 0.000 0.449 171 K N -1.027 119.338 120.400 -0.059 0.000 2.365 171 K HA -0.023 4.298 4.320 0.001 0.000 0.199 171 K C 1.722 178.223 176.600 -0.165 0.000 1.045 171 K CA 0.698 56.940 56.287 -0.076 0.000 0.962 171 K CB -0.231 32.235 32.500 -0.057 0.000 0.759 171 K HN 0.418 nan 8.250 nan 0.000 0.469 172 L N 0.476 121.502 121.223 -0.328 0.000 2.042 172 L HA -0.151 4.189 4.340 0.001 0.000 0.210 172 L C 1.628 178.225 176.870 -0.456 0.000 1.076 172 L CA 1.789 56.356 54.840 -0.455 0.000 0.749 172 L CB -0.480 41.148 42.059 -0.719 0.000 0.893 172 L HN 0.067 nan 8.230 nan 0.000 0.432 173 F N -0.639 119.093 119.950 -0.364 0.000 2.206 173 F HA 0.012 4.540 4.527 0.001 0.000 0.298 173 F C 2.323 177.788 175.800 -0.559 0.000 1.090 173 F CA 0.910 58.462 58.000 -0.746 0.000 1.323 173 F CB -0.867 37.278 39.000 -1.425 0.000 1.028 173 F HN 0.199 nan 8.300 nan 0.000 0.492 174 G N -0.636 108.097 108.800 -0.113 0.000 2.920 174 G HA2 0.016 3.977 3.960 0.001 0.000 0.208 174 G HA3 0.016 3.977 3.960 0.001 0.000 0.208 174 G C 0.428 175.339 174.900 0.018 0.000 1.159 174 G CA -0.250 44.864 45.100 0.024 0.000 0.784 174 G HN 0.231 nan 8.290 nan 0.000 0.535 175 Q N 0.926 120.708 119.800 -0.031 0.000 2.392 175 Q HA 0.385 4.726 4.340 0.001 0.000 0.262 175 Q C 0.338 176.350 176.000 0.019 0.000 1.003 175 Q CA 0.206 55.999 55.803 -0.016 0.000 0.888 175 Q CB 0.865 29.573 28.738 -0.051 0.000 1.260 175 Q HN 0.327 nan 8.270 nan 0.000 0.435 176 T N -0.629 113.941 114.554 0.027 0.000 2.942 176 T HA 0.841 5.192 4.350 0.001 0.000 0.289 176 T C -0.409 174.309 174.700 0.030 0.000 1.044 176 T CA -0.845 61.281 62.100 0.043 0.000 1.023 176 T CB 1.330 70.227 68.868 0.048 0.000 1.123 176 T HN 0.609 nan 8.240 nan 0.000 0.512 177 I N 0.758 121.350 120.570 0.036 0.000 2.882 177 I HA 0.379 4.550 4.170 0.001 0.000 0.298 177 I C -0.471 175.664 176.117 0.030 0.000 1.462 177 I CA -0.784 60.533 61.300 0.027 0.000 1.000 177 I CB 2.271 40.286 38.000 0.025 0.000 1.340 177 I HN 1.077 nan 8.210 nan 0.000 0.462 178 S N 4.044 119.758 115.700 0.022 0.000 2.572 178 S HA 0.155 4.625 4.470 0.001 0.000 0.279 178 S C 0.956 175.569 174.600 0.022 0.000 1.341 178 S CA -0.578 57.633 58.200 0.020 0.000 1.043 178 S CB 1.575 64.784 63.200 0.015 0.000 0.887 178 S HN 0.459 nan 8.310 nan 0.000 0.516 179 V N 1.980 121.905 119.914 0.019 0.000 2.490 179 V HA -0.151 3.970 4.120 0.001 0.000 0.250 179 V C 2.750 178.855 176.094 0.019 0.000 1.061 179 V CA 2.218 64.528 62.300 0.018 0.000 1.064 179 V CB -1.130 30.697 31.823 0.007 0.000 0.670 179 V HN 1.045 nan 8.190 nan 0.000 0.461 180 E N -0.203 120.007 120.200 0.015 0.000 2.077 180 E HA -0.231 4.120 4.350 0.001 0.000 0.193 180 E C 2.221 178.832 176.600 0.018 0.000 0.989 180 E CA 1.197 57.606 56.400 0.015 0.000 0.800 180 E CB 0.070 29.777 29.700 0.011 0.000 0.746 180 E HN 0.564 nan 8.360 nan 0.000 0.452 181 E N -0.036 120.176 120.200 0.019 0.000 2.158 181 E HA -0.092 4.259 4.350 0.001 0.000 0.191 181 E C 1.892 178.509 176.600 0.029 0.000 0.982 181 E CA 0.776 57.189 56.400 0.020 0.000 0.823 181 E CB -0.128 29.581 29.700 0.016 0.000 0.766 181 E HN 0.295 nan 8.360 nan 0.000 0.468 182 A N 1.766 124.606 122.820 0.034 0.000 1.877 182 A HA -0.227 4.094 4.320 0.001 0.000 0.216 182 A C 1.951 179.565 177.584 0.051 0.000 1.186 182 A CA 1.770 53.834 52.037 0.045 0.000 0.620 182 A CB -0.907 18.123 19.000 0.049 0.000 0.822 182 A HN 0.298 nan 8.150 nan 0.000 0.443 183 N N -0.780 117.945 118.700 0.042 0.000 2.149 183 N HA -0.198 4.542 4.740 0.001 0.000 0.188 183 N C 1.817 177.358 175.510 0.052 0.000 1.019 183 N CA 1.545 54.621 53.050 0.044 0.000 0.857 183 N CB -0.150 38.356 38.487 0.032 0.000 0.997 183 N HN 0.537 nan 8.380 nan 0.000 0.426 184 K N 0.762 121.188 120.400 0.043 0.000 2.217 184 K HA 0.025 4.346 4.320 0.001 0.000 0.202 184 K C 1.566 178.198 176.600 0.054 0.000 1.051 184 K CA 0.642 56.952 56.287 0.038 0.000 0.952 184 K CB 0.220 32.733 32.500 0.022 0.000 0.736 184 K HN 0.146 nan 8.250 nan 0.000 0.453 185 L N 0.346 121.612 121.223 0.071 0.000 2.357 185 L HA 0.142 4.483 4.340 0.001 0.000 0.211 185 L C 0.417 177.411 176.870 0.207 0.000 1.075 185 L CA -0.191 54.712 54.840 0.104 0.000 0.830 185 L CB 0.080 42.185 42.059 0.077 0.000 0.996 185 L HN 0.040 nan 8.230 nan 0.000 0.467 186 L N 1.535 122.852 121.223 0.157 0.000 2.455 186 L HA 0.105 4.446 4.340 0.001 0.000 0.272 186 L C -0.497 176.513 176.870 0.233 0.000 1.174 186 L CA 0.264 55.192 54.840 0.146 0.000 0.869 186 L CB 0.117 42.222 42.059 0.077 0.000 1.130 186 L HN 0.033 nan 8.230 nan 0.000 0.474 187 F N 1.340 121.298 119.950 0.014 0.000 2.686 187 F HA 0.563 5.091 4.527 0.001 0.000 0.311 187 F C -0.980 174.829 175.800 0.016 0.000 1.128 187 F CA -1.423 56.584 58.000 0.012 0.000 0.946 187 F CB 1.529 40.532 39.000 0.004 0.000 1.336 187 F HN 0.190 nan 8.300 nan 0.000 0.457 188 K N 3.044 123.420 120.400 -0.041 0.000 2.293 188 K HA 0.554 4.875 4.320 0.001 0.000 0.267 188 K C -2.776 173.846 176.600 0.038 0.000 1.010 188 K CA -1.815 54.400 56.287 -0.121 0.000 0.875 188 K CB 1.151 33.640 32.500 -0.018 0.000 1.106 188 K HN 0.407 nan 8.250 nan 0.000 0.450 189 P HA -0.072 nan 4.420 nan 0.000 0.262 189 P C -0.605 176.755 177.300 0.100 0.000 1.182 189 P CA -0.029 63.150 63.100 0.132 0.000 0.761 189 P CB 0.259 31.988 31.700 0.047 0.000 0.795 190 I N 3.413 124.055 120.570 0.120 0.000 2.396 190 I HA 0.024 4.195 4.170 0.001 0.000 0.289 190 I C 0.851 177.004 176.117 0.060 0.000 1.056 190 I CA 0.277 61.623 61.300 0.076 0.000 1.365 190 I CB -0.489 37.551 38.000 0.068 0.000 1.407 190 I HN 0.552 nan 8.210 nan 0.000 0.509 191 D N 7.610 128.037 120.400 0.045 0.000 2.828 191 D HA -0.128 4.513 4.640 0.001 0.000 0.241 191 D C -1.457 174.869 176.300 0.044 0.000 1.142 191 D CA 0.166 54.189 54.000 0.038 0.000 0.755 191 D CB -0.008 40.813 40.800 0.034 0.000 1.014 191 D HN 0.422 nan 8.370 nan 0.000 0.420 192 P HA 0.016 nan 4.420 nan 0.000 0.223 192 P C 0.261 177.594 177.300 0.056 0.000 1.151 192 P CA 0.920 64.052 63.100 0.053 0.000 0.787 192 P CB 0.390 32.119 31.700 0.049 0.000 0.788 193 A N 1.608 124.459 122.820 0.051 0.000 2.923 193 A HA 0.500 4.821 4.320 0.001 0.000 0.343 193 A C -2.242 175.369 177.584 0.045 0.000 1.199 193 A CA -1.378 50.694 52.037 0.058 0.000 0.878 193 A CB -0.134 18.905 19.000 0.066 0.000 1.104 193 A HN 0.081 nan 8.150 nan 0.000 0.483 194 P HA 0.402 nan 4.420 nan 0.000 0.274 194 P C 0.133 177.452 177.300 0.032 0.000 1.231 194 P CA -0.077 63.044 63.100 0.034 0.000 0.790 194 P CB 1.080 32.800 31.700 0.033 0.000 0.951 195 A N 2.651 125.486 122.820 0.024 0.000 2.462 195 A HA 0.217 4.538 4.320 0.001 0.000 0.243 195 A C 0.171 177.768 177.584 0.023 0.000 1.076 195 A CA 0.016 52.066 52.037 0.022 0.000 0.773 195 A CB -0.167 18.842 19.000 0.015 0.000 1.010 195 A HN 0.501 nan 8.150 nan 0.000 0.493 196 Q N 1.626 121.440 119.800 0.023 0.000 2.303 196 Q HA 0.442 4.782 4.340 0.001 0.000 0.267 196 Q C -1.237 174.774 176.000 0.018 0.000 1.011 196 Q CA 0.002 55.818 55.803 0.021 0.000 0.740 196 Q CB 1.790 30.543 28.738 0.024 0.000 1.250 196 Q HN 0.717 nan 8.270 nan 0.000 0.458 197 I N 4.415 124.994 120.570 0.015 0.000 2.392 197 I HA 0.375 4.545 4.170 0.001 0.000 0.295 197 I C -1.836 174.288 176.117 0.012 0.000 0.985 197 I CA -1.905 59.403 61.300 0.013 0.000 1.221 197 I CB 1.434 39.440 38.000 0.011 0.000 1.366 197 I HN 0.278 nan 8.210 nan 0.000 0.467 198 P HA 0.316 nan 4.420 nan 0.000 0.277 198 P C -0.610 176.695 177.300 0.009 0.000 1.240 198 P CA -0.468 62.639 63.100 0.011 0.000 0.798 198 P CB 0.889 32.596 31.700 0.012 0.000 0.979 199 A N 1.542 124.367 122.820 0.008 0.000 2.406 199 A HA 0.057 4.378 4.320 0.001 0.000 0.243 199 A C 1.458 179.047 177.584 0.007 0.000 1.082 199 A CA -0.181 51.861 52.037 0.007 0.000 0.786 199 A CB -0.246 18.758 19.000 0.007 0.000 1.029 199 A HN 0.656 nan 8.150 nan 0.000 0.495 200 E N 0.339 120.543 120.200 0.007 0.000 2.070 200 E HA -0.260 4.091 4.350 0.001 0.000 0.197 200 E C 1.196 177.800 176.600 0.007 0.000 1.004 200 E CA 1.738 58.142 56.400 0.006 0.000 0.805 200 E CB -0.147 29.557 29.700 0.005 0.000 0.744 200 E HN 0.889 nan 8.360 nan 0.000 0.451 201 D N 0.477 120.881 120.400 0.006 0.000 2.269 201 D HA -0.077 4.564 4.640 0.001 0.000 0.208 201 D C 1.736 178.040 176.300 0.007 0.000 0.963 201 D CA 1.129 55.132 54.000 0.006 0.000 0.864 201 D CB -0.209 40.594 40.800 0.005 0.000 0.936 201 D HN 0.127 nan 8.370 nan 0.000 0.505 202 A N 0.967 123.791 122.820 0.008 0.000 1.897 202 A HA -0.016 4.305 4.320 0.001 0.000 0.215 202 A C 2.320 179.911 177.584 0.011 0.000 1.181 202 A CA 0.857 52.900 52.037 0.009 0.000 0.620 202 A CB -0.471 18.535 19.000 0.010 0.000 0.821 202 A HN 0.200 nan 8.150 nan 0.000 0.443 203 I N 0.010 120.586 120.570 0.011 0.000 2.252 203 I HA -0.204 3.967 4.170 0.001 0.000 0.245 203 I C 2.904 179.028 176.117 0.011 0.000 1.102 203 I CA 1.458 62.765 61.300 0.012 0.000 1.385 203 I CB -1.485 36.521 38.000 0.011 0.000 1.064 203 I HN 0.362 nan 8.210 nan 0.000 0.414 204 A N 0.645 123.471 122.820 0.009 0.000 1.930 204 A HA -0.216 4.105 4.320 0.001 0.000 0.217 204 A C 2.524 180.113 177.584 0.008 0.000 1.175 204 A CA 1.421 53.463 52.037 0.008 0.000 0.627 204 A CB -0.639 18.365 19.000 0.006 0.000 0.815 204 A HN 0.332 nan 8.150 nan 0.000 0.443 205 R N -0.460 120.044 120.500 0.008 0.000 2.092 205 R HA -0.069 4.272 4.340 0.001 0.000 0.231 205 R C 2.228 178.534 176.300 0.010 0.000 1.119 205 R CA 1.302 57.407 56.100 0.008 0.000 0.970 205 R CB -0.308 29.997 30.300 0.008 0.000 0.864 205 R HN 0.452 nan 8.270 nan 0.000 0.440 206 A N 0.571 123.399 122.820 0.014 0.000 1.897 206 A HA 0.008 4.328 4.320 0.001 0.000 0.215 206 A C 2.307 179.901 177.584 0.017 0.000 1.181 206 A CA 1.288 53.337 52.037 0.019 0.000 0.620 206 A CB -0.588 18.426 19.000 0.024 0.000 0.821 206 A HN 0.485 nan 8.150 nan 0.000 0.443 207 A N 0.451 123.280 122.820 0.014 0.000 1.908 207 A HA -0.205 4.115 4.320 0.001 0.000 0.218 207 A C 1.703 179.293 177.584 0.009 0.000 1.181 207 A CA 2.045 54.090 52.037 0.013 0.000 0.627 207 A CB -0.630 18.377 19.000 0.012 0.000 0.818 207 A HN 0.453 nan 8.150 nan 0.000 0.445 208 D N -0.200 120.204 120.400 0.006 0.000 2.144 208 D HA -0.073 4.568 4.640 0.001 0.000 0.200 208 D C 1.893 178.191 176.300 -0.003 0.000 0.978 208 D CA 0.603 54.604 54.000 0.001 0.000 0.833 208 D CB -0.344 40.456 40.800 -0.000 0.000 0.961 208 D HN 0.413 nan 8.370 nan 0.000 0.470 209 L N 0.347 121.569 121.223 -0.002 0.000 2.012 209 L HA -0.160 4.181 4.340 0.001 0.000 0.210 209 L C 2.350 179.213 176.870 -0.012 0.000 1.073 209 L CA 0.999 55.833 54.840 -0.010 0.000 0.748 209 L CB -0.209 41.847 42.059 -0.004 0.000 0.891 209 L HN 0.043 nan 8.230 nan 0.000 0.431 210 I N -0.535 120.036 120.570 0.002 0.000 2.226 210 I HA -0.318 3.853 4.170 0.001 0.000 0.245 210 I C 2.489 178.608 176.117 0.004 0.000 1.100 210 I CA 1.305 62.610 61.300 0.009 0.000 1.374 210 I CB -0.249 37.766 38.000 0.025 0.000 1.057 210 I HN 0.201 nan 8.210 nan 0.000 0.413 211 K N 0.605 121.008 120.400 0.004 0.000 2.057 211 K HA -0.116 4.205 4.320 0.001 0.000 0.207 211 K C 1.455 178.051 176.600 -0.006 0.000 1.049 211 K CA 1.229 57.519 56.287 0.004 0.000 0.931 211 K CB -0.137 32.365 32.500 0.005 0.000 0.714 211 K HN 0.317 nan 8.250 nan 0.000 0.440 212 N N 0.471 119.161 118.700 -0.016 0.000 2.398 212 N HA 0.044 4.785 4.740 0.001 0.000 0.188 212 N C -0.185 175.297 175.510 -0.047 0.000 1.122 212 N CA 0.097 53.131 53.050 -0.027 0.000 0.866 212 N CB 0.372 38.844 38.487 -0.025 0.000 0.970 212 N HN 0.087 nan 8.380 nan 0.000 0.462 213 A N 1.110 123.898 122.820 -0.052 0.000 2.477 213 A HA 0.110 4.431 4.320 0.001 0.000 0.246 213 A C 1.243 178.756 177.584 -0.118 0.000 1.078 213 A CA 0.077 52.059 52.037 -0.092 0.000 0.770 213 A CB 0.704 19.655 19.000 -0.083 0.000 1.011 213 A HN -0.023 nan 8.150 nan 0.000 0.494 214 K N 1.348 121.638 120.400 -0.184 0.000 2.202 214 K HA 0.071 4.392 4.320 0.001 0.000 0.201 214 K C 0.267 176.622 176.600 -0.407 0.000 1.051 214 K CA 0.967 57.127 56.287 -0.211 0.000 0.977 214 K CB 0.255 32.641 32.500 -0.190 0.000 0.792 214 K HN 0.729 nan 8.250 nan 0.000 0.469 215 R N 1.249 121.351 120.500 -0.663 0.000 2.644 215 R HA 0.219 4.560 4.340 0.001 0.000 0.271 215 R C -2.617 173.132 176.300 -0.918 0.000 1.687 215 R CA -1.257 53.918 56.100 -1.541 0.000 1.655 215 R CB 1.513 30.653 30.300 -1.932 0.000 1.285 215 R HN 0.046 nan 8.270 nan 0.000 0.643 216 P HA 0.247 nan 4.420 nan 0.000 0.276 216 P C -0.568 176.905 177.300 0.287 0.000 1.261 216 P CA -0.378 62.726 63.100 0.007 0.000 0.800 216 P CB 1.691 33.425 31.700 0.056 0.000 1.066 217 V N 1.276 121.325 119.914 0.224 0.000 3.077 217 V HA 0.418 4.539 4.120 0.001 0.000 0.299 217 V C -1.106 175.111 176.094 0.205 0.000 1.276 217 V CA -0.852 61.605 62.300 0.263 0.000 0.993 217 V CB 2.179 34.170 31.823 0.281 0.000 1.076 217 V HN 0.320 nan 8.190 nan 0.000 0.434 218 I N 6.092 126.788 120.570 0.210 0.000 2.362 218 I HA 0.471 4.641 4.170 0.001 0.000 0.289 218 I C -0.386 175.853 176.117 0.202 0.000 0.994 218 I CA -0.488 60.926 61.300 0.191 0.000 1.158 218 I CB 1.805 39.910 38.000 0.174 0.000 1.315 218 I HN 0.406 nan 8.210 nan 0.000 0.451 219 M N 7.694 127.403 119.600 0.181 0.000 2.088 219 M HA 0.434 4.915 4.480 0.001 0.000 0.346 219 M C -0.725 175.654 176.300 0.132 0.000 1.111 219 M CA -0.363 55.036 55.300 0.164 0.000 1.017 219 M CB 1.024 33.734 32.600 0.185 0.000 1.568 219 M HN 0.374 nan 8.290 nan 0.000 0.445 220 L N 2.822 124.125 121.223 0.133 0.000 2.282 220 L HA 0.733 5.074 4.340 0.001 0.000 0.288 220 L C 0.781 177.702 176.870 0.086 0.000 1.033 220 L CA -0.564 54.335 54.840 0.098 0.000 0.807 220 L CB 1.515 43.629 42.059 0.090 0.000 1.209 220 L HN 0.759 nan 8.230 nan 0.000 0.423 221 G N 1.393 110.236 108.800 0.072 0.000 2.667 221 G HA2 0.335 4.296 3.960 0.001 0.000 0.310 221 G HA3 0.335 4.296 3.960 0.001 0.000 0.310 221 G C 0.485 175.444 174.900 0.099 0.000 1.259 221 G CA -0.556 44.581 45.100 0.062 0.000 1.019 221 G HN 0.771 nan 8.290 nan 0.000 0.496 222 K N -1.222 119.245 120.400 0.110 0.000 2.365 222 K HA 0.077 4.397 4.320 0.001 0.000 0.199 222 K C 1.948 178.727 176.600 0.298 0.000 1.045 222 K CA 1.126 57.545 56.287 0.220 0.000 0.962 222 K CB -0.079 32.523 32.500 0.170 0.000 0.759 222 K HN 0.435 nan 8.250 nan 0.000 0.469 223 G N 1.507 110.413 108.800 0.178 0.000 2.422 223 G HA2 -0.237 3.724 3.960 0.001 0.000 0.218 223 G HA3 -0.237 3.724 3.960 0.001 0.000 0.218 223 G C 1.682 176.698 174.900 0.194 0.000 1.146 223 G CA 0.739 45.943 45.100 0.174 0.000 0.769 223 G HN 0.439 nan 8.290 nan 0.000 0.547 224 A N 1.024 123.926 122.820 0.136 0.000 1.930 224 A HA 0.363 4.684 4.320 0.001 0.000 0.217 224 A C 2.768 180.409 177.584 0.095 0.000 1.175 224 A CA 2.033 54.128 52.037 0.096 0.000 0.627 224 A CB -0.624 18.413 19.000 0.061 0.000 0.815 224 A HN 0.694 nan 8.150 nan 0.000 0.443 225 A N -1.562 121.343 122.820 0.142 0.000 1.930 225 A HA -0.073 4.248 4.320 0.001 0.000 0.217 225 A C 2.108 179.719 177.584 0.045 0.000 1.175 225 A CA 1.483 53.589 52.037 0.115 0.000 0.627 225 A CB -0.770 18.361 19.000 0.217 0.000 0.815 225 A HN 0.738 nan 8.150 nan 0.000 0.443 226 Y N 0.679 120.986 120.300 0.013 0.000 2.352 226 Y HA 0.001 4.552 4.550 0.001 0.000 0.292 226 Y C 2.341 178.185 175.900 -0.093 0.000 1.136 226 Y CA 0.904 58.931 58.100 -0.121 0.000 1.227 226 Y CB -0.254 38.254 38.460 0.080 0.000 0.991 226 Y HN 0.292 nan 8.280 nan 0.000 0.545 227 A N 0.078 122.893 122.820 -0.007 0.000 2.172 227 A HA -0.126 4.195 4.320 0.001 0.000 0.216 227 A C 1.005 178.495 177.584 -0.157 0.000 1.154 227 A CA 0.902 52.900 52.037 -0.065 0.000 0.701 227 A CB -0.579 18.443 19.000 0.037 0.000 0.789 227 A HN 0.638 nan 8.150 nan 0.000 0.465 228 Q N -1.763 117.929 119.800 -0.181 0.000 2.443 228 Q HA -0.215 4.126 4.340 0.001 0.000 0.337 228 Q C -0.117 175.822 176.000 -0.101 0.000 1.401 228 Q CA 0.568 56.275 55.803 -0.159 0.000 0.943 228 Q CB -2.456 26.157 28.738 -0.208 0.000 1.177 228 Q HN 1.137 nan 8.270 nan 0.000 0.394 229 C N -2.460 116.796 119.300 -0.073 0.000 3.359 229 C HA 0.294 4.755 4.460 0.001 0.000 0.194 229 C C 1.012 175.970 174.990 -0.052 0.000 1.659 229 C CA -0.891 58.094 59.018 -0.054 0.000 1.338 229 C CB 0.274 27.991 27.740 -0.039 0.000 2.109 229 C HN 0.353 nan 8.230 nan 0.000 0.518 230 D N 1.546 121.911 120.400 -0.058 0.000 2.144 230 D HA -0.119 4.522 4.640 0.001 0.000 0.199 230 D C 1.297 177.561 176.300 -0.061 0.000 0.984 230 D CA 1.673 55.637 54.000 -0.060 0.000 0.834 230 D CB 0.109 40.876 40.800 -0.055 0.000 0.955 230 D HN 0.542 nan 8.370 nan 0.000 0.465 231 D N 0.617 120.988 120.400 -0.048 0.000 2.149 231 D HA -0.090 4.551 4.640 0.001 0.000 0.201 231 D C 2.010 178.285 176.300 -0.042 0.000 0.972 231 D CA 0.607 54.583 54.000 -0.040 0.000 0.835 231 D CB -0.029 40.754 40.800 -0.029 0.000 0.966 231 D HN 0.161 nan 8.370 nan 0.000 0.476 232 E N 0.458 120.634 120.200 -0.040 0.000 2.051 232 E HA -0.087 4.264 4.350 0.001 0.000 0.192 232 E C 2.436 179.008 176.600 -0.047 0.000 0.991 232 E CA 0.420 56.799 56.400 -0.035 0.000 0.799 232 E CB -0.173 29.511 29.700 -0.028 0.000 0.748 232 E HN 0.372 nan 8.360 nan 0.000 0.449 233 I N 0.531 121.064 120.570 -0.062 0.000 2.286 233 I HA -0.252 3.919 4.170 0.001 0.000 0.248 233 I C 2.760 178.794 176.117 -0.138 0.000 1.115 233 I CA 0.947 62.194 61.300 -0.088 0.000 1.392 233 I CB -0.247 37.697 38.000 -0.092 0.000 1.065 233 I HN 0.020 nan 8.210 nan 0.000 0.418 234 R N 1.248 121.665 120.500 -0.139 0.000 2.092 234 R HA -0.111 4.230 4.340 0.001 0.000 0.231 234 R C 2.371 178.610 176.300 -0.101 0.000 1.119 234 R CA 1.399 57.398 56.100 -0.169 0.000 0.970 234 R CB -0.176 30.052 30.300 -0.119 0.000 0.864 234 R HN 0.317 nan 8.270 nan 0.000 0.440 235 A N 0.888 123.673 122.820 -0.058 0.000 1.930 235 A HA -0.135 4.186 4.320 0.001 0.000 0.217 235 A C 1.987 179.557 177.584 -0.024 0.000 1.175 235 A CA 1.076 53.096 52.037 -0.027 0.000 0.627 235 A CB -0.520 18.469 19.000 -0.017 0.000 0.815 235 A HN 0.381 nan 8.150 nan 0.000 0.443 236 L N -0.070 121.131 121.223 -0.037 0.000 2.017 236 L HA -0.113 4.228 4.340 0.001 0.000 0.208 236 L C 2.408 179.266 176.870 -0.020 0.000 1.073 236 L CA 1.905 56.732 54.840 -0.022 0.000 0.745 236 L CB -0.503 41.542 42.059 -0.024 0.000 0.894 236 L HN 0.162 nan 8.230 nan 0.000 0.432 237 V N -0.238 119.635 119.914 -0.067 0.000 2.261 237 V HA -0.292 3.828 4.120 0.001 0.000 0.246 237 V C 2.473 178.572 176.094 0.009 0.000 1.047 237 V CA 2.182 64.442 62.300 -0.066 0.000 1.015 237 V CB -0.701 30.957 31.823 -0.275 0.000 0.642 237 V HN 0.499 nan 8.190 nan 0.000 0.446 238 E N -0.359 119.845 120.200 0.007 0.000 2.150 238 E HA -0.205 4.145 4.350 0.001 0.000 0.193 238 E C 2.200 178.837 176.600 0.061 0.000 0.985 238 E CA 1.202 57.647 56.400 0.075 0.000 0.814 238 E CB -0.051 29.701 29.700 0.088 0.000 0.752 238 E HN 0.694 nan 8.360 nan 0.000 0.466 239 E N -0.149 120.074 120.200 0.038 0.000 2.122 239 E HA -0.094 4.257 4.350 0.001 0.000 0.190 239 E C 2.225 178.851 176.600 0.044 0.000 0.977 239 E CA 1.464 57.886 56.400 0.036 0.000 0.820 239 E CB 0.104 29.818 29.700 0.023 0.000 0.770 239 E HN 0.263 nan 8.360 nan 0.000 0.462 240 T N -2.472 112.111 114.554 0.048 0.000 2.951 240 T HA 0.056 4.407 4.350 0.001 0.000 0.268 240 T C 1.714 176.462 174.700 0.081 0.000 1.073 240 T CA 0.682 62.818 62.100 0.059 0.000 1.134 240 T CB -0.009 68.895 68.868 0.060 0.000 0.884 240 T HN 0.285 nan 8.240 nan 0.000 0.479 241 G N 1.377 110.232 108.800 0.092 0.000 2.143 241 G HA2 -0.209 3.752 3.960 0.001 0.000 0.248 241 G HA3 -0.209 3.752 3.960 0.001 0.000 0.248 241 G C 0.014 175.000 174.900 0.143 0.000 0.991 241 G CA 0.140 45.307 45.100 0.112 0.000 0.689 241 G HN 0.682 nan 8.290 nan 0.000 0.522 242 I N 1.560 122.221 120.570 0.152 0.000 2.395 242 I HA 0.252 4.423 4.170 0.001 0.000 0.289 242 I C -1.702 174.545 176.117 0.217 0.000 1.023 242 I CA -2.331 59.085 61.300 0.194 0.000 1.350 242 I CB 1.226 39.331 38.000 0.175 0.000 1.409 242 I HN -0.128 nan 8.210 nan 0.000 0.507 243 P HA 0.032 nan 4.420 nan 0.000 0.266 243 P C -1.000 176.416 177.300 0.193 0.000 1.195 243 P CA 0.218 63.384 63.100 0.108 0.000 0.768 243 P CB 0.255 31.928 31.700 -0.046 0.000 0.838 244 F N 1.292 121.251 119.950 0.014 0.000 2.593 244 F HA 0.785 5.313 4.527 0.002 0.000 0.320 244 F C -1.721 174.081 175.800 0.004 0.000 1.060 244 F CA -1.386 56.622 58.000 0.013 0.000 0.940 244 F CB 1.270 40.257 39.000 -0.023 0.000 1.268 244 F HN -0.011 nan 8.300 nan 0.000 0.475 245 L N 3.495 124.776 121.223 0.098 0.000 2.409 245 L HA 0.576 4.916 4.340 0.001 0.000 0.272 245 L C -2.683 174.269 176.870 0.138 0.000 0.980 245 L CA -1.944 52.894 54.840 -0.003 0.000 0.826 245 L CB 2.760 44.814 42.059 -0.009 0.000 1.268 245 L HN 0.461 nan 8.230 nan 0.000 0.407 246 P HA 0.356 nan 4.420 nan 0.000 0.293 246 P C -1.010 176.326 177.300 0.059 0.000 1.291 246 P CA -0.722 62.459 63.100 0.135 0.000 0.867 246 P CB 1.552 33.352 31.700 0.165 0.000 1.074 247 M N 1.259 120.889 119.600 0.049 0.000 2.197 247 M HA 0.201 4.682 4.480 0.001 0.000 0.305 247 M C 2.112 178.421 176.300 0.014 0.000 1.162 247 M CA -0.004 55.300 55.300 0.006 0.000 1.099 247 M CB -0.440 32.152 32.600 -0.012 0.000 1.430 247 M HN 0.587 nan 8.290 nan 0.000 0.481 248 G N 1.043 109.836 108.800 -0.013 0.000 2.624 248 G HA2 -0.239 3.722 3.960 0.001 0.000 0.221 248 G HA3 -0.239 3.722 3.960 0.001 0.000 0.221 248 G C 1.189 176.110 174.900 0.034 0.000 1.169 248 G CA 1.125 46.228 45.100 0.005 0.000 0.771 248 G HN 0.644 nan 8.290 nan 0.000 0.598 249 M N 0.538 120.160 119.600 0.037 0.000 2.428 249 M HA 0.328 4.809 4.480 0.001 0.000 0.239 249 M C 2.494 178.868 176.300 0.124 0.000 1.121 249 M CA 0.399 55.738 55.300 0.065 0.000 1.019 249 M CB 0.693 33.289 32.600 -0.006 0.000 1.485 249 M HN 0.290 nan 8.290 nan 0.000 0.484 250 A N 0.565 123.447 122.820 0.104 0.000 2.167 250 A HA 0.041 4.362 4.320 0.001 0.000 0.214 250 A C 0.772 178.422 177.584 0.110 0.000 1.151 250 A CA 0.330 52.435 52.037 0.115 0.000 0.735 250 A CB -0.247 18.814 19.000 0.101 0.000 0.802 250 A HN 0.316 nan 8.150 nan 0.000 0.467 251 K N -0.381 120.079 120.400 0.100 0.000 2.472 251 K HA 0.296 4.617 4.320 0.001 0.000 0.280 251 K C 1.171 177.828 176.600 0.096 0.000 1.028 251 K CA 0.751 57.097 56.287 0.099 0.000 1.045 251 K CB 0.065 32.611 32.500 0.078 0.000 0.902 251 K HN 0.547 nan 8.250 nan 0.000 0.478 252 G N 2.038 110.897 108.800 0.098 0.000 2.234 252 G HA2 -0.270 3.691 3.960 0.001 0.000 0.235 252 G HA3 -0.270 3.691 3.960 0.001 0.000 0.235 252 G C 0.593 175.524 174.900 0.053 0.000 0.997 252 G CA 0.196 45.342 45.100 0.077 0.000 0.623 252 G HN 0.531 nan 8.290 nan 0.000 0.514 253 L N 0.233 121.483 121.223 0.046 0.000 1.970 253 L HA 0.337 4.678 4.340 0.001 0.000 0.212 253 L C 1.214 178.054 176.870 -0.051 0.000 1.071 253 L CA 1.955 56.794 54.840 -0.001 0.000 0.751 253 L CB -0.559 41.500 42.059 0.001 0.000 0.889 253 L HN 0.325 nan 8.230 nan 0.000 0.432 254 L N 0.001 121.170 121.223 -0.090 0.000 2.343 254 L HA 0.429 4.770 4.340 0.001 0.000 0.275 254 L C -2.100 174.820 176.870 0.084 0.000 1.056 254 L CA -1.739 53.039 54.840 -0.104 0.000 0.804 254 L CB 0.310 42.081 42.059 -0.479 0.000 1.203 254 L HN -0.051 nan 8.230 nan 0.000 0.440 255 P HA 0.015 nan 4.420 nan 0.000 0.265 255 P C -0.264 177.170 177.300 0.222 0.000 1.187 255 P CA 0.043 63.238 63.100 0.158 0.000 0.766 255 P CB 0.529 32.317 31.700 0.146 0.000 0.820 256 D N 1.169 121.661 120.400 0.154 0.000 2.264 256 D HA -0.121 4.519 4.640 0.001 0.000 0.208 256 D C 1.160 177.522 176.300 0.103 0.000 0.966 256 D CA 1.206 55.284 54.000 0.130 0.000 0.864 256 D CB -0.507 40.339 40.800 0.078 0.000 0.933 256 D HN 0.609 nan 8.370 nan 0.000 0.499 257 N N -0.411 118.353 118.700 0.105 0.000 2.268 257 N HA -0.104 4.637 4.740 0.001 0.000 0.204 257 N C 0.554 176.127 175.510 0.105 0.000 1.124 257 N CA -0.377 52.715 53.050 0.071 0.000 0.838 257 N CB 0.044 38.552 38.487 0.035 0.000 0.994 257 N HN 0.092 nan 8.380 nan 0.000 0.489 258 H N 2.925 122.059 119.070 0.107 0.000 3.064 258 H HA 0.022 4.579 4.556 0.001 0.000 0.329 258 H C -1.182 174.205 175.328 0.098 0.000 1.020 258 H CA -0.519 55.619 56.048 0.150 0.000 1.402 258 H CB 1.389 31.349 29.762 0.331 0.000 1.379 258 H HN 0.185 nan 8.280 nan 0.000 0.594 259 P HA -0.118 nan 4.420 nan 0.000 0.222 259 P C 0.535 177.906 177.300 0.118 0.000 1.147 259 P CA 1.190 64.295 63.100 0.009 0.000 0.790 259 P CB 0.238 31.891 31.700 -0.078 0.000 0.780 260 Q N -0.580 119.462 119.800 0.403 0.000 2.365 260 Q HA 0.114 4.455 4.340 0.001 0.000 0.203 260 Q C 0.614 176.561 176.000 -0.088 0.000 0.929 260 Q CA -0.081 55.891 55.803 0.281 0.000 0.948 260 Q CB 0.055 29.081 28.738 0.481 0.000 1.043 260 Q HN 0.058 nan 8.270 nan 0.000 0.505 261 S N 0.212 115.740 115.700 -0.286 0.000 2.474 261 S HA 0.367 4.838 4.470 0.001 0.000 0.276 261 S C 0.431 174.767 174.600 -0.441 0.000 1.227 261 S CA -0.316 57.395 58.200 -0.815 0.000 1.050 261 S CB 0.888 63.765 63.200 -0.537 0.000 0.939 261 S HN 0.360 nan 8.310 nan 0.000 0.490 262 A N 4.498 127.050 122.820 -0.446 0.000 2.507 262 A HA 0.580 4.901 4.320 0.001 0.000 0.270 262 A C 1.758 179.214 177.584 -0.213 0.000 1.318 262 A CA 0.384 52.258 52.037 -0.271 0.000 0.924 262 A CB -0.552 18.307 19.000 -0.235 0.000 1.061 262 A HN 0.994 nan 8.150 nan 0.000 0.516 263 A N 0.249 122.929 122.820 -0.232 0.000 1.908 263 A HA 0.093 4.414 4.320 0.001 0.000 0.218 263 A C 2.321 179.840 177.584 -0.108 0.000 1.181 263 A CA 1.853 53.799 52.037 -0.152 0.000 0.627 263 A CB -0.680 18.240 19.000 -0.133 0.000 0.818 263 A HN 1.139 nan 8.150 nan 0.000 0.445 264 A N -1.911 120.846 122.820 -0.106 0.000 2.121 264 A HA 0.082 4.403 4.320 0.001 0.000 0.218 264 A C 1.760 179.295 177.584 -0.081 0.000 1.154 264 A CA 1.812 53.800 52.037 -0.082 0.000 0.679 264 A CB -0.498 18.455 19.000 -0.079 0.000 0.795 264 A HN 0.436 nan 8.150 nan 0.000 0.458 265 T N -1.166 113.334 114.554 -0.090 0.000 3.416 265 T HA 0.229 4.580 4.350 0.001 0.000 0.245 265 T C 1.140 175.822 174.700 -0.031 0.000 1.081 265 T CA -0.373 61.690 62.100 -0.063 0.000 1.190 265 T CB -0.502 68.313 68.868 -0.088 0.000 1.068 265 T HN 0.498 nan 8.240 nan 0.000 0.580 266 R N 0.632 121.098 120.500 -0.057 0.000 2.062 266 R HA 0.021 4.362 4.340 0.001 0.000 0.231 266 R C 2.390 178.637 176.300 -0.089 0.000 1.136 266 R CA 1.667 57.718 56.100 -0.082 0.000 0.948 266 R CB -0.505 29.737 30.300 -0.096 0.000 0.845 266 R HN 0.488 nan 8.270 nan 0.000 0.430 267 A N 0.594 123.376 122.820 -0.064 0.000 1.883 267 A HA -0.217 4.104 4.320 0.001 0.000 0.217 267 A C 2.028 179.592 177.584 -0.033 0.000 1.186 267 A CA 1.459 53.449 52.037 -0.079 0.000 0.624 267 A CB -0.871 18.109 19.000 -0.035 0.000 0.822 267 A HN 0.533 nan 8.150 nan 0.000 0.444 268 F N 0.769 120.665 119.950 -0.090 0.000 2.171 268 F HA -0.051 4.477 4.527 0.001 0.000 0.300 268 F C 2.493 178.289 175.800 -0.006 0.000 1.090 268 F CA 1.162 59.134 58.000 -0.046 0.000 1.293 268 F CB -0.294 38.676 39.000 -0.049 0.000 1.013 268 F HN 0.246 nan 8.300 nan 0.000 0.486 269 A N 0.234 123.087 122.820 0.054 0.000 1.897 269 A HA -0.065 4.256 4.320 0.001 0.000 0.215 269 A C 2.266 179.855 177.584 0.009 0.000 1.181 269 A CA 1.489 53.564 52.037 0.063 0.000 0.620 269 A CB -0.997 18.008 19.000 0.009 0.000 0.821 269 A HN 0.455 nan 8.150 nan 0.000 0.443 270 L N -0.899 120.214 121.223 -0.183 0.000 2.072 270 L HA -0.128 4.213 4.340 0.001 0.000 0.205 270 L C 3.002 179.693 176.870 -0.299 0.000 1.079 270 L CA 1.012 55.603 54.840 -0.415 0.000 0.752 270 L CB -0.489 41.036 42.059 -0.890 0.000 0.906 270 L HN 0.429 nan 8.230 nan 0.000 0.436 271 A N -1.092 121.575 122.820 -0.255 0.000 2.066 271 A HA -0.133 4.188 4.320 0.001 0.000 0.218 271 A C 2.091 179.573 177.584 -0.170 0.000 1.157 271 A CA 1.087 53.021 52.037 -0.171 0.000 0.670 271 A CB -0.087 18.813 19.000 -0.167 0.000 0.804 271 A HN 0.408 nan 8.150 nan 0.000 0.453 272 Q N -0.861 118.806 119.800 -0.222 0.000 2.280 272 Q HA 0.100 4.441 4.340 0.001 0.000 0.228 272 Q C 0.967 176.833 176.000 -0.222 0.000 0.857 272 Q CA 0.497 56.156 55.803 -0.240 0.000 0.939 272 Q CB -0.255 28.235 28.738 -0.414 0.000 1.114 272 Q HN 0.831 nan 8.270 nan 0.000 0.514 273 C N 1.504 120.723 119.300 -0.135 0.000 2.700 273 C HA 0.258 4.719 4.460 0.001 0.000 0.397 273 C C 1.498 176.347 174.990 -0.236 0.000 1.301 273 C CA -0.263 58.597 59.018 -0.262 0.000 2.219 273 C CB 0.569 28.299 27.740 -0.018 0.000 2.699 273 C HN 0.449 nan 8.230 nan 0.000 0.669 274 D N 0.623 120.848 120.400 -0.292 0.000 2.431 274 D HA 0.075 4.716 4.640 0.001 0.000 0.235 274 D C 0.340 176.529 176.300 -0.185 0.000 0.980 274 D CA 0.347 54.219 54.000 -0.213 0.000 0.912 274 D CB -0.369 40.302 40.800 -0.215 0.000 1.056 274 D HN 0.468 nan 8.370 nan 0.000 0.494 275 V N 0.624 120.439 119.914 -0.164 0.000 2.513 275 V HA 0.407 4.528 4.120 0.001 0.000 0.299 275 V C -0.500 175.566 176.094 -0.046 0.000 1.035 275 V CA -1.111 61.117 62.300 -0.119 0.000 0.889 275 V CB 1.998 33.776 31.823 -0.075 0.000 0.988 275 V HN 0.425 nan 8.190 nan 0.000 0.440 276 C N 5.424 124.700 119.300 -0.039 0.000 2.364 276 C HA 0.689 5.150 4.460 0.001 0.000 0.324 276 C C -0.299 174.813 174.990 0.202 0.000 1.234 276 C CA -0.342 58.755 59.018 0.131 0.000 1.417 276 C CB 0.628 28.516 27.740 0.248 0.000 2.101 276 C HN 0.697 nan 8.230 nan 0.000 0.466 277 V N 8.271 128.294 119.914 0.182 0.000 2.320 277 V HA 0.265 4.386 4.120 0.001 0.000 0.265 277 V C 0.203 176.394 176.094 0.163 0.000 1.048 277 V CA -0.082 62.311 62.300 0.155 0.000 0.865 277 V CB 0.564 32.454 31.823 0.112 0.000 1.043 277 V HN 0.736 nan 8.190 nan 0.000 0.474 278 L N 6.469 127.789 121.223 0.161 0.000 2.369 278 L HA 0.449 4.790 4.340 0.001 0.000 0.279 278 L C -0.166 176.747 176.870 0.072 0.000 1.108 278 L CA 0.190 55.096 54.840 0.110 0.000 0.852 278 L CB 0.396 42.489 42.059 0.055 0.000 1.169 278 L HN 0.490 nan 8.230 nan 0.000 0.452 279 I N 3.546 124.157 120.570 0.069 0.000 2.428 279 I HA 0.287 4.458 4.170 0.001 0.000 0.279 279 I C 0.913 177.060 176.117 0.049 0.000 1.040 279 I CA -0.396 60.935 61.300 0.052 0.000 1.171 279 I CB 1.316 39.344 38.000 0.046 0.000 1.312 279 I HN 0.858 nan 8.210 nan 0.000 0.470 280 G N 4.786 113.610 108.800 0.041 0.000 2.246 280 G HA2 -0.077 3.884 3.960 0.001 0.000 0.273 280 G HA3 -0.077 3.884 3.960 0.001 0.000 0.273 280 G C -0.026 174.894 174.900 0.033 0.000 1.055 280 G CA 0.195 45.322 45.100 0.044 0.000 0.851 280 G HN 0.952 nan 8.290 nan 0.000 0.500 281 A N -0.253 122.575 122.820 0.014 0.000 2.408 281 A HA 0.836 5.157 4.320 0.001 0.000 0.295 281 A C 0.140 177.701 177.584 -0.037 0.000 1.040 281 A CA -0.623 51.411 52.037 -0.004 0.000 0.707 281 A CB 1.164 20.178 19.000 0.024 0.000 1.235 281 A HN 0.458 nan 8.150 nan 0.000 0.418 282 R N 0.873 121.334 120.500 -0.065 0.000 2.459 282 R HA 0.354 4.694 4.340 0.001 0.000 0.281 282 R C -0.451 175.783 176.300 -0.110 0.000 1.050 282 R CA -0.741 55.307 56.100 -0.087 0.000 1.055 282 R CB 0.939 31.189 30.300 -0.083 0.000 1.045 282 R HN 0.517 nan 8.270 nan 0.000 0.495 283 L N 4.713 125.850 121.223 -0.144 0.000 2.583 283 L HA 0.086 4.427 4.340 0.001 0.000 0.239 283 L C -0.252 176.524 176.870 -0.158 0.000 1.347 283 L CA 0.034 54.763 54.840 -0.185 0.000 1.246 283 L CB -1.232 40.628 42.059 -0.332 0.000 1.496 283 L HN 0.613 nan 8.230 nan 0.000 0.413 284 N N -0.872 117.712 118.700 -0.193 0.000 2.752 284 N HA 0.115 4.856 4.740 0.001 0.000 0.316 284 N C 1.201 176.359 175.510 -0.587 0.000 1.343 284 N CA -0.117 52.777 53.050 -0.260 0.000 0.875 284 N CB -0.534 37.918 38.487 -0.059 0.000 1.120 284 N HN 0.340 nan 8.380 nan 0.000 0.562 285 W N -0.580 120.383 121.300 -0.561 0.000 2.374 285 W HA 0.023 4.683 4.660 0.001 0.000 0.288 285 W C 0.926 177.350 176.519 -0.159 0.000 1.218 285 W CA 0.329 57.432 57.345 -0.403 0.000 1.245 285 W CB -1.127 28.297 29.460 -0.060 0.000 1.126 285 W HN 0.267 nan 8.180 nan 0.000 0.545 286 L N 0.811 121.414 121.223 -1.033 0.000 2.362 286 L HA -0.057 4.283 4.340 0.001 0.000 0.219 286 L C 2.175 178.838 176.870 -0.344 0.000 1.134 286 L CA 0.989 55.292 54.840 -0.894 0.000 0.807 286 L CB -0.352 41.161 42.059 -0.910 0.000 0.927 286 L HN -0.081 nan 8.230 nan 0.000 0.447 287 M N -0.981 118.502 119.600 -0.195 0.000 2.589 287 M HA 0.129 4.610 4.480 0.001 0.000 0.344 287 M C -0.058 176.399 176.300 0.262 0.000 1.168 287 M CA -0.065 55.294 55.300 0.099 0.000 0.956 287 M CB 0.878 33.589 32.600 0.185 0.000 1.370 287 M HN -0.023 nan 8.290 nan 0.000 0.518 288 Q N -0.135 119.729 119.800 0.106 0.000 2.461 288 Q HA -0.224 4.117 4.340 0.001 0.000 0.264 288 Q C -0.110 176.037 176.000 0.246 0.000 1.085 288 Q CA 0.962 56.900 55.803 0.224 0.000 1.006 288 Q CB -2.558 26.378 28.738 0.330 0.000 1.437 288 Q HN 0.623 nan 8.270 nan 0.000 0.514 289 H N -3.566 115.570 119.070 0.109 0.000 2.861 289 H HA -0.238 4.318 4.556 0.001 0.000 0.289 289 H C 1.238 176.458 175.328 -0.180 0.000 1.176 289 H CA 1.637 57.675 56.048 -0.017 0.000 1.146 289 H CB -1.731 28.043 29.762 0.019 0.000 1.330 289 H HN 0.997 nan 8.280 nan 0.000 0.379 290 G N 0.353 108.970 108.800 -0.304 0.000 2.198 290 G HA2 -0.334 3.627 3.960 0.001 0.000 0.260 290 G HA3 -0.334 3.627 3.960 0.001 0.000 0.260 290 G C 0.285 174.808 174.900 -0.628 0.000 1.025 290 G CA 1.273 45.791 45.100 -0.969 0.000 0.769 290 G HN 0.885 nan 8.290 nan 0.000 0.507 291 K N -2.089 118.226 120.400 -0.140 0.000 2.533 291 K HA 0.807 5.127 4.320 0.001 0.000 0.284 291 K C 0.635 177.400 176.600 0.276 0.000 1.025 291 K CA -0.349 55.997 56.287 0.098 0.000 0.900 291 K CB 1.412 33.943 32.500 0.050 0.000 1.519 291 K HN 1.795 nan 8.250 nan 0.000 0.432 292 G N 0.930 109.851 108.800 0.202 0.000 2.545 292 G HA2 -0.248 3.713 3.960 0.001 0.000 0.216 292 G HA3 -0.248 3.713 3.960 0.001 0.000 0.216 292 G C 0.050 175.055 174.900 0.175 0.000 1.314 292 G CA 0.045 45.250 45.100 0.175 0.000 0.906 292 G HN 0.593 nan 8.290 nan 0.000 0.563 293 K N 0.105 120.582 120.400 0.128 0.000 2.217 293 K HA -0.002 4.319 4.320 0.001 0.000 0.202 293 K C 2.781 179.416 176.600 0.058 0.000 1.051 293 K CA 1.865 58.203 56.287 0.084 0.000 0.952 293 K CB -0.318 32.216 32.500 0.057 0.000 0.736 293 K HN 0.651 nan 8.250 nan 0.000 0.453 294 T N -1.242 113.347 114.554 0.057 0.000 2.881 294 T HA -0.147 4.204 4.350 0.001 0.000 0.270 294 T C 0.962 175.489 174.700 -0.289 0.000 1.068 294 T CA 0.793 62.818 62.100 -0.125 0.000 1.131 294 T CB -0.223 68.538 68.868 -0.179 0.000 0.871 294 T HN 0.336 nan 8.240 nan 0.000 0.479 295 W N 1.187 122.503 121.300 0.027 0.000 2.926 295 W HA 0.595 5.256 4.660 0.001 0.000 0.419 295 W C 1.387 177.901 176.519 -0.009 0.000 0.993 295 W CA -0.611 56.744 57.345 0.016 0.000 2.025 295 W CB -0.105 29.385 29.460 0.050 0.000 1.152 295 W HN 0.362 nan 8.180 nan 0.000 0.659 296 G N 1.284 110.158 108.800 0.124 0.000 2.168 296 G HA2 -0.360 3.600 3.960 0.001 0.000 0.257 296 G HA3 -0.360 3.600 3.960 0.001 0.000 0.257 296 G C 0.325 175.272 174.900 0.078 0.000 0.997 296 G CA 0.342 45.481 45.100 0.065 0.000 0.708 296 G HN 0.342 nan 8.290 nan 0.000 0.520 297 D N -0.290 120.179 120.400 0.116 0.000 2.751 297 D HA -0.168 4.473 4.640 0.001 0.000 0.233 297 D C 0.676 177.015 176.300 0.066 0.000 1.149 297 D CA 2.023 56.077 54.000 0.090 0.000 0.682 297 D CB -0.911 39.926 40.800 0.061 0.000 1.068 297 D HN 1.106 nan 8.370 nan 0.000 0.429 298 E N -0.999 119.247 120.200 0.077 0.000 2.416 298 E HA 0.534 4.885 4.350 0.001 0.000 0.273 298 E C -0.828 175.790 176.600 0.030 0.000 0.935 298 E CA -1.163 55.260 56.400 0.039 0.000 0.784 298 E CB 1.719 31.429 29.700 0.017 0.000 1.301 298 E HN -0.025 nan 8.360 nan 0.000 0.454 299 L N 2.051 123.272 121.223 -0.003 0.000 2.278 299 L HA 0.324 4.665 4.340 0.001 0.000 0.287 299 L C -0.610 176.210 176.870 -0.083 0.000 1.072 299 L CA -0.444 54.382 54.840 -0.024 0.000 0.819 299 L CB 0.302 42.354 42.059 -0.012 0.000 1.176 299 L HN 0.429 nan 8.230 nan 0.000 0.435 300 K N 4.327 124.615 120.400 -0.186 0.000 2.138 300 K HA 0.253 4.574 4.320 0.001 0.000 0.251 300 K C -0.363 175.989 176.600 -0.414 0.000 1.015 300 K CA -0.356 55.703 56.287 -0.379 0.000 0.917 300 K CB 0.534 32.615 32.500 -0.697 0.000 1.021 300 K HN 0.478 nan 8.250 nan 0.000 0.485 301 K N 1.889 122.082 120.400 -0.345 0.000 2.262 301 K HA 0.214 4.535 4.320 0.001 0.000 0.282 301 K C -0.776 175.664 176.600 -0.267 0.000 1.066 301 K CA -0.219 55.939 56.287 -0.215 0.000 0.901 301 K CB 0.468 32.897 32.500 -0.118 0.000 1.089 301 K HN 0.352 nan 8.250 nan 0.000 0.476 302 Y N 1.056 121.336 120.300 -0.033 0.000 2.361 302 Y HA 0.294 4.845 4.550 0.001 0.000 0.332 302 Y C 0.183 176.076 175.900 -0.012 0.000 1.101 302 Y CA -1.045 57.040 58.100 -0.025 0.000 1.137 302 Y CB 1.479 39.905 38.460 -0.056 0.000 1.207 302 Y HN 0.158 nan 8.280 nan 0.000 0.463 303 V N 3.504 123.523 119.914 0.175 0.000 2.435 303 V HA 0.360 4.481 4.120 0.001 0.000 0.290 303 V C -0.592 175.572 176.094 0.117 0.000 1.030 303 V CA -0.784 61.583 62.300 0.112 0.000 0.881 303 V CB 1.427 33.296 31.823 0.078 0.000 0.983 303 V HN 0.736 nan 8.190 nan 0.000 0.445 304 Q N 4.055 123.896 119.800 0.068 0.000 2.304 304 Q HA 0.619 4.960 4.340 0.001 0.000 0.270 304 Q C -1.569 174.446 176.000 0.025 0.000 1.035 304 Q CA -0.555 55.270 55.803 0.036 0.000 0.781 304 Q CB 1.973 30.704 28.738 -0.012 0.000 1.261 304 Q HN 0.767 nan 8.270 nan 0.000 0.444 305 I N 3.724 124.311 120.570 0.028 0.000 2.330 305 I HA 0.424 4.595 4.170 0.001 0.000 0.289 305 I C -0.537 175.591 176.117 0.018 0.000 1.001 305 I CA -0.253 61.061 61.300 0.024 0.000 1.193 305 I CB 1.199 39.216 38.000 0.029 0.000 1.345 305 I HN 0.563 nan 8.210 nan 0.000 0.461 306 D N 4.707 125.114 120.400 0.013 0.000 2.609 306 D HA 0.274 4.915 4.640 0.001 0.000 0.239 306 D C 0.110 176.417 176.300 0.012 0.000 1.229 306 D CA -0.502 53.503 54.000 0.009 0.000 0.808 306 D CB 2.870 43.666 40.800 -0.007 0.000 1.448 306 D HN 0.445 nan 8.370 nan 0.000 0.433 307 I N 1.008 121.587 120.570 0.015 0.000 3.030 307 I HA -0.018 4.152 4.170 0.001 0.000 0.270 307 I C 0.445 176.567 176.117 0.009 0.000 1.211 307 I CA 0.535 61.846 61.300 0.018 0.000 1.479 307 I CB 0.343 38.362 38.000 0.031 0.000 1.105 307 I HN 0.186 nan 8.210 nan 0.000 0.447 308 Q N 0.681 120.480 119.800 -0.002 0.000 2.337 308 Q HA 0.331 4.672 4.340 0.001 0.000 0.255 308 Q C 0.802 176.796 176.000 -0.010 0.000 0.997 308 Q CA 0.402 56.200 55.803 -0.008 0.000 0.925 308 Q CB 1.528 30.254 28.738 -0.020 0.000 1.212 308 Q HN 0.372 nan 8.270 nan 0.000 0.436 309 A N 4.234 127.051 122.820 -0.005 0.000 1.933 309 A HA -0.169 4.152 4.320 0.001 0.000 0.218 309 A C 1.321 178.898 177.584 -0.012 0.000 1.175 309 A CA 1.720 53.754 52.037 -0.006 0.000 0.628 309 A CB -0.500 18.499 19.000 -0.002 0.000 0.814 309 A HN 0.892 nan 8.150 nan 0.000 0.444 310 N N -0.404 118.289 118.700 -0.013 0.000 2.383 310 N HA -0.037 4.704 4.740 0.001 0.000 0.192 310 N C 0.924 176.420 175.510 -0.023 0.000 1.141 310 N CA 1.030 54.070 53.050 -0.016 0.000 0.851 310 N CB 0.057 38.535 38.487 -0.014 0.000 0.976 310 N HN 0.410 nan 8.380 nan 0.000 0.465 311 E N 0.463 120.647 120.200 -0.027 0.000 2.208 311 E HA 0.031 4.382 4.350 0.001 0.000 0.193 311 E C 0.390 176.963 176.600 -0.046 0.000 0.988 311 E CA 0.433 56.812 56.400 -0.036 0.000 0.828 311 E CB -0.090 29.586 29.700 -0.039 0.000 0.763 311 E HN 0.252 nan 8.360 nan 0.000 0.478 312 M N 1.397 120.973 119.600 -0.039 0.000 2.249 312 M HA 0.002 4.483 4.480 0.001 0.000 0.340 312 M C -0.026 176.246 176.300 -0.047 0.000 1.166 312 M CA 0.667 55.940 55.300 -0.045 0.000 1.115 312 M CB 0.149 32.732 32.600 -0.028 0.000 1.606 312 M HN 0.023 nan 8.290 nan 0.000 0.448 313 D N 0.064 120.428 120.400 -0.061 0.000 2.983 313 D HA -0.162 4.479 4.640 0.001 0.000 0.225 313 D C 1.132 177.400 176.300 -0.052 0.000 1.174 313 D CA 1.333 55.300 54.000 -0.055 0.000 0.831 313 D CB -1.324 39.456 40.800 -0.033 0.000 1.104 313 D HN 0.822 nan 8.370 nan 0.000 0.421 314 S N -1.453 114.212 115.700 -0.058 0.000 2.423 314 S HA -0.071 4.400 4.470 0.001 0.000 0.231 314 S C 1.447 176.027 174.600 -0.033 0.000 1.014 314 S CA 0.973 59.150 58.200 -0.039 0.000 0.965 314 S CB 0.422 63.603 63.200 -0.031 0.000 0.785 314 S HN 0.398 nan 8.310 nan 0.000 0.495 315 N N -0.408 118.257 118.700 -0.058 0.000 2.804 315 N HA 0.166 4.907 4.740 0.001 0.000 0.250 315 N C -0.319 175.144 175.510 -0.078 0.000 1.024 315 N CA 0.127 53.148 53.050 -0.048 0.000 0.995 315 N CB 0.477 38.953 38.487 -0.019 0.000 1.690 315 N HN 0.268 nan 8.380 nan 0.000 0.515 316 Q N 1.231 120.952 119.800 -0.132 0.000 2.377 316 Q HA 0.503 4.844 4.340 0.001 0.000 0.271 316 Q C -2.666 173.289 176.000 -0.075 0.000 1.077 316 Q CA -1.745 53.996 55.803 -0.102 0.000 0.820 316 Q CB 2.036 30.697 28.738 -0.129 0.000 1.347 316 Q HN 0.037 nan 8.270 nan 0.000 0.444 317 P HA 0.050 nan 4.420 nan 0.000 0.264 317 P C -0.562 176.765 177.300 0.045 0.000 1.183 317 P CA 0.263 63.366 63.100 0.004 0.000 0.763 317 P CB 0.426 32.134 31.700 0.013 0.000 0.807 318 I N 2.789 123.374 120.570 0.025 0.000 2.328 318 I HA 0.178 4.349 4.170 0.001 0.000 0.287 318 I C 1.375 177.525 176.117 0.056 0.000 1.012 318 I CA -0.522 60.814 61.300 0.059 0.000 1.195 318 I CB 0.773 38.775 38.000 0.004 0.000 1.350 318 I HN 0.404 nan 8.210 nan 0.000 0.464 319 A N 5.873 128.738 122.820 0.075 0.000 1.877 319 A HA 0.082 4.403 4.320 0.001 0.000 0.216 319 A C 1.238 178.840 177.584 0.031 0.000 1.186 319 A CA 1.526 53.586 52.037 0.038 0.000 0.620 319 A CB 0.012 19.026 19.000 0.023 0.000 0.822 319 A HN 0.731 nan 8.150 nan 0.000 0.443 320 A N 0.504 123.350 122.820 0.043 0.000 2.664 320 A HA 0.600 4.921 4.320 0.001 0.000 0.338 320 A C -2.898 174.707 177.584 0.034 0.000 1.280 320 A CA -1.602 50.454 52.037 0.033 0.000 0.809 320 A CB 0.417 19.436 19.000 0.032 0.000 1.114 320 A HN 0.243 nan 8.150 nan 0.000 0.479 321 P HA 0.318 nan 4.420 nan 0.000 0.287 321 P C -0.553 176.756 177.300 0.014 0.000 1.294 321 P CA -0.051 63.058 63.100 0.015 0.000 0.776 321 P CB 1.644 33.347 31.700 0.006 0.000 0.889 322 V N 5.368 125.291 119.914 0.016 0.000 2.326 322 V HA 0.178 4.299 4.120 0.001 0.000 0.281 322 V C 0.298 176.400 176.094 0.013 0.000 1.015 322 V CA -0.700 61.609 62.300 0.015 0.000 0.823 322 V CB 1.830 33.664 31.823 0.019 0.000 1.009 322 V HN 0.266 nan 8.190 nan 0.000 0.436 323 V N 4.770 124.691 119.914 0.010 0.000 2.383 323 V HA 0.968 5.089 4.120 0.001 0.000 0.275 323 V C 0.697 176.799 176.094 0.013 0.000 1.036 323 V CA 0.435 62.740 62.300 0.010 0.000 0.889 323 V CB 0.860 32.687 31.823 0.007 0.000 0.985 323 V HN 1.088 nan 8.190 nan 0.000 0.459 324 G N 3.811 112.621 108.800 0.017 0.000 2.313 324 G HA2 0.245 4.206 3.960 0.001 0.000 0.296 324 G HA3 0.245 4.206 3.960 0.001 0.000 0.296 324 G C -1.456 173.460 174.900 0.026 0.000 1.356 324 G CA -0.590 44.522 45.100 0.020 0.000 0.833 324 G HN 0.717 nan 8.290 nan 0.000 0.552 325 D N -0.407 120.011 120.400 0.030 0.000 2.382 325 D HA 0.164 4.805 4.640 0.001 0.000 0.245 325 D C 1.352 177.672 176.300 0.032 0.000 1.120 325 D CA -0.474 53.549 54.000 0.039 0.000 0.890 325 D CB 1.830 42.654 40.800 0.040 0.000 1.201 325 D HN 0.292 nan 8.370 nan 0.000 0.433 326 I N 1.442 122.036 120.570 0.040 0.000 2.208 326 I HA -0.301 3.870 4.170 0.001 0.000 0.245 326 I C 2.712 178.839 176.117 0.017 0.000 1.097 326 I CA 1.327 62.646 61.300 0.031 0.000 1.363 326 I CB -0.299 37.726 38.000 0.042 0.000 1.051 326 I HN 0.527 nan 8.210 nan 0.000 0.413 327 K N 0.618 121.025 120.400 0.011 0.000 2.009 327 K HA -0.191 4.130 4.320 0.001 0.000 0.210 327 K C 2.301 178.902 176.600 0.002 0.000 1.049 327 K CA 2.018 58.304 56.287 -0.001 0.000 0.929 327 K CB -0.048 32.447 32.500 -0.008 0.000 0.714 327 K HN 0.189 nan 8.250 nan 0.000 0.440 328 S N 0.561 116.265 115.700 0.007 0.000 2.359 328 S HA -0.175 4.296 4.470 0.001 0.000 0.224 328 S C 2.051 176.656 174.600 0.009 0.000 1.035 328 S CA 1.357 59.561 58.200 0.008 0.000 1.018 328 S CB -0.344 62.862 63.200 0.011 0.000 0.876 328 S HN 0.540 nan 8.310 nan 0.000 0.448 329 A N 0.994 123.821 122.820 0.012 0.000 1.873 329 A HA -0.027 4.294 4.320 0.001 0.000 0.215 329 A C 2.356 179.947 177.584 0.011 0.000 1.186 329 A CA 1.494 53.539 52.037 0.013 0.000 0.616 329 A CB -0.872 18.138 19.000 0.017 0.000 0.823 329 A HN 0.344 nan 8.150 nan 0.000 0.442 330 V N -0.389 119.530 119.914 0.008 0.000 2.427 330 V HA -0.192 3.929 4.120 0.001 0.000 0.248 330 V C 2.799 178.894 176.094 0.001 0.000 1.051 330 V CA 2.190 64.493 62.300 0.004 0.000 1.048 330 V CB -0.703 31.119 31.823 -0.002 0.000 0.666 330 V HN 0.670 nan 8.190 nan 0.000 0.456 331 S N -0.285 115.415 115.700 -0.000 0.000 2.359 331 S HA -0.170 4.301 4.470 0.001 0.000 0.224 331 S C 1.945 176.546 174.600 0.002 0.000 1.035 331 S CA 1.761 59.960 58.200 -0.001 0.000 1.018 331 S CB -0.294 62.906 63.200 -0.002 0.000 0.876 331 S HN 0.517 nan 8.310 nan 0.000 0.448 332 L N 0.526 121.752 121.223 0.005 0.000 2.109 332 L HA -0.007 4.334 4.340 0.001 0.000 0.207 332 L C 2.443 179.317 176.870 0.008 0.000 1.086 332 L CA 0.707 55.551 54.840 0.006 0.000 0.760 332 L CB -0.424 41.639 42.059 0.007 0.000 0.910 332 L HN 0.355 nan 8.230 nan 0.000 0.437 333 L N -0.045 121.183 121.223 0.009 0.000 2.141 333 L HA -0.164 4.177 4.340 0.001 0.000 0.209 333 L C 2.612 179.488 176.870 0.011 0.000 1.094 333 L CA 1.588 56.435 54.840 0.011 0.000 0.763 333 L CB -0.526 41.542 42.059 0.015 0.000 0.908 333 L HN 0.072 nan 8.230 nan 0.000 0.437 334 R N -0.648 119.857 120.500 0.008 0.000 2.092 334 R HA -0.128 4.213 4.340 0.001 0.000 0.231 334 R C 2.217 178.521 176.300 0.008 0.000 1.119 334 R CA 1.483 57.587 56.100 0.007 0.000 0.970 334 R CB -0.017 30.284 30.300 0.002 0.000 0.864 334 R HN 0.351 nan 8.270 nan 0.000 0.440 335 K N -0.583 119.821 120.400 0.007 0.000 2.155 335 K HA -0.017 4.303 4.320 0.001 0.000 0.203 335 K C 1.975 178.580 176.600 0.008 0.000 1.052 335 K CA 1.108 57.399 56.287 0.007 0.000 0.948 335 K CB 0.016 32.519 32.500 0.005 0.000 0.728 335 K HN 0.146 nan 8.250 nan 0.000 0.448 336 A N 1.189 124.014 122.820 0.009 0.000 1.969 336 A HA -0.066 4.255 4.320 0.001 0.000 0.218 336 A C 1.921 179.511 177.584 0.011 0.000 1.169 336 A CA 1.114 53.157 52.037 0.009 0.000 0.635 336 A CB -0.362 18.644 19.000 0.010 0.000 0.810 336 A HN 0.160 nan 8.150 nan 0.000 0.445 337 L N -0.781 120.450 121.223 0.012 0.000 2.558 337 L HA 0.078 4.419 4.340 0.001 0.000 0.225 337 L C 0.850 177.729 176.870 0.015 0.000 1.128 337 L CA -0.185 54.664 54.840 0.015 0.000 0.868 337 L CB -0.239 41.831 42.059 0.019 0.000 1.006 337 L HN 0.204 nan 8.230 nan 0.000 0.454 338 K N 1.207 121.615 120.400 0.013 0.000 2.511 338 K HA 0.092 4.413 4.320 0.001 0.000 0.280 338 K C 1.193 177.800 176.600 0.013 0.000 1.008 338 K CA 1.152 57.446 56.287 0.012 0.000 1.050 338 K CB 0.163 32.669 32.500 0.010 0.000 0.889 338 K HN 0.216 nan 8.250 nan 0.000 0.484 339 G N 1.888 110.696 108.800 0.014 0.000 2.184 339 G HA2 -0.300 3.660 3.960 0.001 0.000 0.264 339 G HA3 -0.300 3.660 3.960 0.001 0.000 0.264 339 G C 0.287 175.197 174.900 0.016 0.000 0.975 339 G CA 0.271 45.380 45.100 0.014 0.000 0.642 339 G HN 0.980 nan 8.290 nan 0.000 0.536 340 A N 0.339 123.169 122.820 0.017 0.000 2.313 340 A HA 0.724 5.045 4.320 0.001 0.000 0.261 340 A C -1.127 176.471 177.584 0.023 0.000 1.090 340 A CA -0.572 51.476 52.037 0.019 0.000 0.807 340 A CB 0.077 19.088 19.000 0.019 0.000 1.055 340 A HN 0.243 nan 8.150 nan 0.000 0.492 341 P HA 0.192 nan 4.420 nan 0.000 0.269 341 P C -0.361 176.963 177.300 0.040 0.000 1.209 341 P CA -0.077 63.041 63.100 0.030 0.000 0.776 341 P CB 0.429 32.145 31.700 0.027 0.000 0.876 342 K N 1.051 121.479 120.400 0.047 0.000 2.138 342 K HA 0.471 4.792 4.320 0.001 0.000 0.251 342 K C 0.357 177.004 176.600 0.078 0.000 1.015 342 K CA -0.596 55.728 56.287 0.062 0.000 0.917 342 K CB 0.440 32.977 32.500 0.062 0.000 1.021 342 K HN 0.538 nan 8.250 nan 0.000 0.485 343 A N 1.495 124.379 122.820 0.106 0.000 2.507 343 A HA -0.057 4.263 4.320 0.001 0.000 0.235 343 A C -0.026 177.654 177.584 0.160 0.000 1.070 343 A CA -0.140 51.987 52.037 0.151 0.000 0.768 343 A CB 0.048 19.184 19.000 0.226 0.000 1.011 343 A HN 0.738 nan 8.150 nan 0.000 0.502 344 D N 1.462 121.973 120.400 0.186 0.000 2.472 344 D HA 0.263 4.903 4.640 0.001 0.000 0.248 344 D C 1.282 177.691 176.300 0.182 0.000 1.174 344 D CA 0.934 55.033 54.000 0.165 0.000 0.883 344 D CB 0.851 41.747 40.800 0.159 0.000 1.149 344 D HN 0.556 nan 8.370 nan 0.000 0.488 345 A N 5.105 127.994 122.820 0.116 0.000 1.978 345 A HA -0.209 4.112 4.320 0.001 0.000 0.220 345 A C 1.879 179.518 177.584 0.091 0.000 1.170 345 A CA 1.249 53.337 52.037 0.085 0.000 0.636 345 A CB -0.321 18.713 19.000 0.057 0.000 0.810 345 A HN 0.685 nan 8.150 nan 0.000 0.448 346 E N -1.013 119.259 120.200 0.120 0.000 2.106 346 E HA -0.180 4.171 4.350 0.001 0.000 0.192 346 E C 1.880 178.596 176.600 0.194 0.000 0.984 346 E CA 0.968 57.444 56.400 0.127 0.000 0.806 346 E CB -0.432 29.342 29.700 0.122 0.000 0.750 346 E HN 0.964 nan 8.360 nan 0.000 0.458 347 W N 2.315 123.638 121.300 0.038 0.000 2.408 347 W HA -0.183 4.477 4.660 0.001 0.000 0.311 347 W C 2.125 178.676 176.519 0.053 0.000 1.190 347 W CA 2.289 59.664 57.345 0.050 0.000 1.321 347 W CB -0.132 29.350 29.460 0.037 0.000 1.143 347 W HN 0.119 nan 8.180 nan 0.000 0.501 348 T N -1.583 112.906 114.554 -0.108 0.000 2.821 348 T HA -0.053 4.298 4.350 0.001 0.000 0.267 348 T C 2.008 176.604 174.700 -0.172 0.000 1.046 348 T CA 1.606 63.564 62.100 -0.237 0.000 1.139 348 T CB -1.183 67.656 68.868 -0.049 0.000 0.871 348 T HN 0.150 nan 8.240 nan 0.000 0.454 349 G N 1.007 109.761 108.800 -0.076 0.000 2.421 349 G HA2 0.168 4.128 3.960 0.001 0.000 0.217 349 G HA3 0.168 4.128 3.960 0.001 0.000 0.217 349 G C 1.882 176.731 174.900 -0.085 0.000 1.143 349 G CA 0.646 45.709 45.100 -0.062 0.000 0.784 349 G HN 0.723 nan 8.290 nan 0.000 0.541 350 A N 0.659 123.433 122.820 -0.077 0.000 1.902 350 A HA 0.117 4.438 4.320 0.001 0.000 0.217 350 A C 2.386 179.870 177.584 -0.167 0.000 1.181 350 A CA 1.121 53.112 52.037 -0.077 0.000 0.623 350 A CB -0.347 18.676 19.000 0.038 0.000 0.818 350 A HN 0.350 nan 8.150 nan 0.000 0.443 351 L N -1.081 119.986 121.223 -0.260 0.000 2.156 351 L HA -0.120 4.220 4.340 0.001 0.000 0.208 351 L C 2.536 179.276 176.870 -0.218 0.000 1.095 351 L CA 1.554 56.222 54.840 -0.287 0.000 0.770 351 L CB -0.343 41.438 42.059 -0.464 0.000 0.914 351 L HN 0.314 nan 8.230 nan 0.000 0.439 352 K N 0.999 121.287 120.400 -0.186 0.000 2.057 352 K HA -0.103 4.217 4.320 0.001 0.000 0.207 352 K C 2.042 178.570 176.600 -0.121 0.000 1.049 352 K CA 1.545 57.751 56.287 -0.136 0.000 0.931 352 K CB -0.319 32.119 32.500 -0.104 0.000 0.714 352 K HN 0.191 nan 8.250 nan 0.000 0.440 353 A N 0.453 123.199 122.820 -0.123 0.000 1.933 353 A HA -0.153 4.167 4.320 0.001 0.000 0.218 353 A C 1.977 179.479 177.584 -0.137 0.000 1.175 353 A CA 1.893 53.862 52.037 -0.114 0.000 0.628 353 A CB -0.419 18.518 19.000 -0.106 0.000 0.814 353 A HN 0.320 nan 8.150 nan 0.000 0.444 354 K N -0.681 119.610 120.400 -0.182 0.000 2.155 354 K HA 0.029 4.350 4.320 0.001 0.000 0.203 354 K C 1.754 178.264 176.600 -0.150 0.000 1.052 354 K CA 1.070 57.235 56.287 -0.203 0.000 0.948 354 K CB -0.191 32.130 32.500 -0.299 0.000 0.728 354 K HN 0.273 nan 8.250 nan 0.000 0.448 355 V N 1.661 121.492 119.914 -0.138 0.000 2.307 355 V HA -0.250 3.871 4.120 0.001 0.000 0.245 355 V C 1.405 177.446 176.094 -0.089 0.000 1.045 355 V CA 1.912 64.145 62.300 -0.112 0.000 1.024 355 V CB -0.396 31.356 31.823 -0.118 0.000 0.651 355 V HN 0.308 nan 8.190 nan 0.000 0.449 356 D N 0.857 121.206 120.400 -0.086 0.000 2.097 356 D HA -0.108 4.533 4.640 0.001 0.000 0.195 356 D C 2.233 178.495 176.300 -0.064 0.000 0.989 356 D CA 1.701 55.660 54.000 -0.068 0.000 0.827 356 D CB -0.745 40.017 40.800 -0.063 0.000 0.966 356 D HN 0.451 nan 8.370 nan 0.000 0.456 357 G N 0.520 109.275 108.800 -0.075 0.000 2.422 357 G HA2 -0.277 3.684 3.960 0.001 0.000 0.218 357 G HA3 -0.277 3.684 3.960 0.001 0.000 0.218 357 G C 1.502 176.363 174.900 -0.065 0.000 1.146 357 G CA 0.600 45.658 45.100 -0.070 0.000 0.769 357 G HN 0.316 nan 8.290 nan 0.000 0.547 358 N N -0.082 118.574 118.700 -0.073 0.000 2.270 358 N HA -0.020 4.721 4.740 0.001 0.000 0.181 358 N C 2.117 177.598 175.510 -0.048 0.000 1.016 358 N CA 0.512 53.525 53.050 -0.062 0.000 0.870 358 N CB -0.042 38.403 38.487 -0.071 0.000 0.979 358 N HN 0.254 nan 8.380 nan 0.000 0.431 359 K N 0.918 121.290 120.400 -0.048 0.000 2.103 359 K HA 0.027 4.348 4.320 0.001 0.000 0.204 359 K C 2.119 178.701 176.600 -0.029 0.000 1.052 359 K CA 0.770 57.035 56.287 -0.036 0.000 0.945 359 K CB 0.013 32.490 32.500 -0.038 0.000 0.722 359 K HN 0.102 nan 8.250 nan 0.000 0.443 360 A N 1.705 124.506 122.820 -0.033 0.000 1.902 360 A HA -0.203 4.118 4.320 0.001 0.000 0.217 360 A C 2.006 179.577 177.584 -0.023 0.000 1.181 360 A CA 1.567 53.588 52.037 -0.027 0.000 0.623 360 A CB -0.316 18.666 19.000 -0.030 0.000 0.818 360 A HN 0.162 nan 8.150 nan 0.000 0.443 361 K N -0.986 119.398 120.400 -0.027 0.000 2.063 361 K HA -0.148 4.173 4.320 0.001 0.000 0.208 361 K C 1.841 178.432 176.600 -0.015 0.000 1.048 361 K CA 1.530 57.804 56.287 -0.022 0.000 0.928 361 K CB -0.253 32.230 32.500 -0.028 0.000 0.713 361 K HN 0.366 nan 8.250 nan 0.000 0.442 362 L N 0.411 121.624 121.223 -0.015 0.000 2.109 362 L HA 0.020 4.361 4.340 0.001 0.000 0.207 362 L C 2.035 178.903 176.870 -0.002 0.000 1.086 362 L CA 1.852 56.688 54.840 -0.007 0.000 0.760 362 L CB -0.727 41.327 42.059 -0.009 0.000 0.910 362 L HN 0.171 nan 8.230 nan 0.000 0.437 363 A N -0.476 122.340 122.820 -0.006 0.000 1.940 363 A HA -0.093 4.228 4.320 0.001 0.000 0.219 363 A C 2.328 179.911 177.584 -0.001 0.000 1.176 363 A CA 1.562 53.597 52.037 -0.003 0.000 0.631 363 A CB -1.514 17.481 19.000 -0.007 0.000 0.814 363 A HN 0.518 nan 8.150 nan 0.000 0.446 364 G N -0.360 108.438 108.800 -0.004 0.000 2.418 364 G HA2 -0.223 3.738 3.960 0.001 0.000 0.217 364 G HA3 -0.223 3.738 3.960 0.001 0.000 0.217 364 G C 1.673 176.574 174.900 0.002 0.000 1.158 364 G CA 1.064 46.163 45.100 -0.002 0.000 0.771 364 G HN 0.575 nan 8.290 nan 0.000 0.545 365 K N -0.297 120.106 120.400 0.005 0.000 2.032 365 K HA 0.013 4.334 4.320 0.001 0.000 0.209 365 K C 2.625 179.233 176.600 0.015 0.000 1.048 365 K CA 1.348 57.642 56.287 0.012 0.000 0.927 365 K CB -0.245 32.265 32.500 0.016 0.000 0.712 365 K HN 0.290 nan 8.250 nan 0.000 0.441 366 M N -0.149 119.459 119.600 0.014 0.000 2.296 366 M HA -0.119 4.362 4.480 0.001 0.000 0.265 366 M C 2.074 178.379 176.300 0.009 0.000 1.064 366 M CA 1.162 56.471 55.300 0.015 0.000 1.109 366 M CB -0.109 32.500 32.600 0.015 0.000 1.396 366 M HN 0.075 nan 8.290 nan 0.000 0.430 367 T N 0.263 114.820 114.554 0.006 0.000 3.100 367 T HA 0.295 4.646 4.350 0.001 0.000 0.253 367 T C 0.611 175.313 174.700 0.002 0.000 1.118 367 T CA 0.051 62.153 62.100 0.004 0.000 1.058 367 T CB -0.079 68.790 68.868 0.002 0.000 0.953 367 T HN 0.341 nan 8.240 nan 0.000 0.515 368 A N 1.055 123.878 122.820 0.004 0.000 2.406 368 A HA 0.462 4.783 4.320 0.001 0.000 0.243 368 A C 0.074 177.658 177.584 0.001 0.000 1.082 368 A CA -0.272 51.767 52.037 0.003 0.000 0.786 368 A CB 0.206 19.209 19.000 0.006 0.000 1.029 368 A HN 0.520 nan 8.150 nan 0.000 0.495 369 E N -0.438 119.762 120.200 0.000 0.000 2.191 369 E HA 0.548 4.899 4.350 0.001 0.000 0.278 369 E C -0.289 176.309 176.600 -0.003 0.000 0.972 369 E CA -0.135 56.263 56.400 -0.002 0.000 0.804 369 E CB 1.220 30.919 29.700 -0.002 0.000 1.110 369 E HN 0.787 nan 8.360 nan 0.000 0.394 370 T N 1.235 115.785 114.554 -0.006 0.000 2.906 370 T HA 0.609 4.960 4.350 0.001 0.000 0.295 370 T C -2.483 172.212 174.700 -0.009 0.000 1.061 370 T CA -2.041 60.054 62.100 -0.007 0.000 1.000 370 T CB 1.215 70.076 68.868 -0.013 0.000 1.103 370 T HN 0.174 nan 8.240 nan 0.000 0.486 371 P HA 0.209 nan 4.420 nan 0.000 0.266 371 P C -0.085 177.208 177.300 -0.011 0.000 1.193 371 P CA -0.211 62.884 63.100 -0.008 0.000 0.770 371 P CB 0.295 31.991 31.700 -0.006 0.000 0.836 372 S N 1.552 117.246 115.700 -0.010 0.000 2.546 372 S HA 0.326 4.797 4.470 0.001 0.000 0.290 372 S C 1.417 176.009 174.600 -0.013 0.000 1.262 372 S CA 0.871 59.064 58.200 -0.011 0.000 1.083 372 S CB -1.315 61.880 63.200 -0.008 0.000 0.859 372 S HN 0.880 nan 8.310 nan 0.000 0.495 373 G N 4.448 113.238 108.800 -0.018 0.000 2.176 373 G HA2 -0.185 3.776 3.960 0.001 0.000 0.253 373 G HA3 -0.185 3.776 3.960 0.001 0.000 0.253 373 G C 0.225 175.110 174.900 -0.024 0.000 0.979 373 G CA 0.376 45.465 45.100 -0.019 0.000 0.641 373 G HN 0.700 nan 8.290 nan 0.000 0.530 374 M N 0.857 120.441 119.600 -0.026 0.000 3.124 374 M HA 0.442 4.923 4.480 0.001 0.000 0.298 374 M C 0.503 176.779 176.300 -0.040 0.000 1.403 374 M CA -0.143 55.139 55.300 -0.029 0.000 0.651 374 M CB 0.505 33.096 32.600 -0.015 0.000 1.412 374 M HN 0.161 nan 8.290 nan 0.000 0.477 375 M N 1.927 121.490 119.600 -0.062 0.000 2.240 375 M HA 0.119 4.600 4.480 0.001 0.000 0.333 375 M C 0.549 176.783 176.300 -0.110 0.000 1.110 375 M CA 0.316 55.570 55.300 -0.077 0.000 1.173 375 M CB 0.507 33.052 32.600 -0.092 0.000 1.458 375 M HN 0.434 nan 8.290 nan 0.000 0.458 376 N N 0.030 118.679 118.700 -0.085 0.000 2.530 376 N HA 0.192 4.933 4.740 0.001 0.000 0.283 376 N C -0.164 175.268 175.510 -0.131 0.000 1.238 376 N CA -0.416 52.585 53.050 -0.081 0.000 0.971 376 N CB 0.216 38.718 38.487 0.025 0.000 1.195 376 N HN 0.486 nan 8.380 nan 0.000 0.583 377 Y N -1.031 119.275 120.300 0.010 0.000 2.373 377 Y HA 0.003 4.553 4.550 0.001 0.000 0.293 377 Y C 2.258 178.162 175.900 0.006 0.000 1.129 377 Y CA 0.996 59.102 58.100 0.009 0.000 1.226 377 Y CB -0.017 38.452 38.460 0.015 0.000 1.000 377 Y HN 0.476 nan 8.280 nan 0.000 0.549 378 S N 0.416 116.194 115.700 0.130 0.000 2.335 378 S HA -0.158 4.313 4.470 0.001 0.000 0.217 378 S C 1.832 176.456 174.600 0.040 0.000 1.032 378 S CA 1.415 59.661 58.200 0.076 0.000 0.985 378 S CB -0.459 62.776 63.200 0.058 0.000 0.896 378 S HN 0.674 nan 8.310 nan 0.000 0.445 379 N N 2.037 120.748 118.700 0.019 0.000 2.396 379 N HA -0.052 4.689 4.740 0.001 0.000 0.180 379 N C 1.477 176.982 175.510 -0.008 0.000 1.028 379 N CA 1.464 54.516 53.050 0.004 0.000 0.893 379 N CB -0.722 37.763 38.487 -0.003 0.000 0.967 379 N HN 0.459 nan 8.380 nan 0.000 0.440 380 S N 0.907 116.594 115.700 -0.021 0.000 2.348 380 S HA 0.072 4.542 4.470 0.001 0.000 0.219 380 S C 1.927 176.520 174.600 -0.012 0.000 1.033 380 S CA 0.352 58.530 58.200 -0.038 0.000 0.974 380 S CB -0.880 62.269 63.200 -0.085 0.000 0.868 380 S HN 0.238 nan 8.310 nan 0.000 0.459 381 L N 1.715 122.949 121.223 0.018 0.000 2.465 381 L HA 0.146 4.487 4.340 0.001 0.000 0.224 381 L C 2.746 179.638 176.870 0.038 0.000 1.145 381 L CA 0.623 55.487 54.840 0.039 0.000 0.834 381 L CB -0.917 41.188 42.059 0.077 0.000 0.944 381 L HN 0.542 nan 8.230 nan 0.000 0.451 382 G N -0.183 108.636 108.800 0.030 0.000 2.432 382 G HA2 -0.168 3.793 3.960 0.001 0.000 0.219 382 G HA3 -0.168 3.793 3.960 0.001 0.000 0.219 382 G C 1.557 176.477 174.900 0.033 0.000 1.135 382 G CA 0.743 45.860 45.100 0.029 0.000 0.767 382 G HN 0.200 nan 8.290 nan 0.000 0.550 383 V N 0.529 120.458 119.914 0.024 0.000 2.358 383 V HA -0.141 3.980 4.120 0.001 0.000 0.246 383 V C 2.989 179.119 176.094 0.060 0.000 1.047 383 V CA 1.381 63.698 62.300 0.029 0.000 1.035 383 V CB -0.255 31.563 31.823 -0.008 0.000 0.658 383 V HN 0.250 nan 8.190 nan 0.000 0.452 384 V N 0.319 120.259 119.914 0.043 0.000 2.427 384 V HA -0.243 3.877 4.120 0.001 0.000 0.248 384 V C 2.549 178.714 176.094 0.119 0.000 1.051 384 V CA 2.279 64.621 62.300 0.070 0.000 1.048 384 V CB -0.856 30.989 31.823 0.037 0.000 0.666 384 V HN 0.530 nan 8.190 nan 0.000 0.456 385 R N 0.414 120.964 120.500 0.083 0.000 2.080 385 R HA -0.213 4.127 4.340 0.001 0.000 0.236 385 R C 2.067 178.413 176.300 0.078 0.000 1.137 385 R CA 2.332 58.475 56.100 0.072 0.000 0.943 385 R CB -0.496 29.834 30.300 0.049 0.000 0.846 385 R HN 0.462 nan 8.270 nan 0.000 0.431 386 D N -0.097 120.351 120.400 0.079 0.000 2.123 386 D HA -0.193 4.448 4.640 0.001 0.000 0.196 386 D C 1.648 177.998 176.300 0.083 0.000 0.992 386 D CA 1.160 55.199 54.000 0.066 0.000 0.833 386 D CB -0.365 40.473 40.800 0.063 0.000 0.954 386 D HN 0.224 nan 8.370 nan 0.000 0.455 387 F N 0.771 120.718 119.950 -0.004 0.000 2.171 387 F HA -0.158 4.369 4.527 0.001 0.000 0.300 387 F C 2.228 178.029 175.800 0.002 0.000 1.090 387 F CA 1.055 59.051 58.000 -0.005 0.000 1.293 387 F CB 0.004 38.997 39.000 -0.012 0.000 1.013 387 F HN -0.161 nan 8.300 nan 0.000 0.486 388 M N -0.433 119.244 119.600 0.129 0.000 2.319 388 M HA -0.074 4.406 4.480 0.001 0.000 0.265 388 M C 2.186 178.475 176.300 -0.019 0.000 1.068 388 M CA 1.147 56.483 55.300 0.061 0.000 1.118 388 M CB -1.103 31.562 32.600 0.107 0.000 1.395 388 M HN 0.237 nan 8.290 nan 0.000 0.435 389 L N -0.522 120.688 121.223 -0.021 0.000 2.056 389 L HA -0.110 4.231 4.340 0.001 0.000 0.207 389 L C 2.602 179.425 176.870 -0.079 0.000 1.078 389 L CA 1.099 55.919 54.840 -0.033 0.000 0.749 389 L CB -0.788 41.262 42.059 -0.015 0.000 0.901 389 L HN 0.230 nan 8.230 nan 0.000 0.433 390 A N -0.176 122.561 122.820 -0.139 0.000 2.016 390 A HA -0.072 4.249 4.320 0.001 0.000 0.217 390 A C 0.740 178.176 177.584 -0.246 0.000 1.162 390 A CA 1.080 53.005 52.037 -0.187 0.000 0.662 390 A CB -0.359 18.507 19.000 -0.224 0.000 0.812 390 A HN 0.506 nan 8.150 nan 0.000 0.450 391 N N -0.524 117.980 118.700 -0.328 0.000 2.723 391 N HA 0.222 4.963 4.740 0.001 0.000 0.290 391 N C -2.400 173.031 175.510 -0.132 0.000 1.882 391 N CA -1.074 51.797 53.050 -0.300 0.000 0.851 391 N CB 1.497 39.625 38.487 -0.599 0.000 1.234 391 N HN 0.197 nan 8.380 nan 0.000 0.491 392 P HA -0.076 nan 4.420 nan 0.000 0.229 392 P C 0.049 177.352 177.300 0.005 0.000 1.160 392 P CA 0.957 64.047 63.100 -0.017 0.000 0.777 392 P CB 0.371 32.062 31.700 -0.014 0.000 0.814 393 D N 0.413 120.812 120.400 -0.003 0.000 3.032 393 D HA 0.210 4.851 4.640 0.001 0.000 0.241 393 D C -0.136 176.182 176.300 0.031 0.000 1.196 393 D CA 0.047 54.054 54.000 0.011 0.000 0.927 393 D CB -1.153 39.648 40.800 0.002 0.000 1.129 393 D HN 0.176 nan 8.370 nan 0.000 0.458 394 I N -0.037 120.562 120.570 0.047 0.000 2.619 394 I HA 0.173 4.343 4.170 0.001 0.000 0.292 394 I C 0.141 176.301 176.117 0.071 0.000 1.100 394 I CA -0.873 60.471 61.300 0.073 0.000 1.043 394 I CB 2.202 40.273 38.000 0.119 0.000 1.239 394 I HN -0.243 nan 8.210 nan 0.000 0.420 395 S N 5.162 120.903 115.700 0.069 0.000 2.548 395 S HA 0.374 4.845 4.470 0.001 0.000 0.277 395 S C -0.438 174.210 174.600 0.081 0.000 1.315 395 S CA -0.310 57.931 58.200 0.068 0.000 1.050 395 S CB 0.729 63.964 63.200 0.058 0.000 0.918 395 S HN 0.340 nan 8.310 nan 0.000 0.497 396 L N 5.480 126.753 121.223 0.084 0.000 2.295 396 L HA 0.483 4.824 4.340 0.001 0.000 0.281 396 L C -0.935 175.994 176.870 0.098 0.000 1.018 396 L CA -0.287 54.605 54.840 0.087 0.000 0.841 396 L CB 0.911 43.020 42.059 0.083 0.000 1.218 396 L HN 0.399 nan 8.230 nan 0.000 0.424 397 V N 5.469 125.447 119.914 0.105 0.000 2.465 397 V HA 0.446 4.567 4.120 0.001 0.000 0.279 397 V C -0.067 176.081 176.094 0.090 0.000 1.045 397 V CA -0.526 61.853 62.300 0.133 0.000 0.938 397 V CB 1.412 33.327 31.823 0.153 0.000 0.986 397 V HN 0.854 nan 8.190 nan 0.000 0.467 398 N N 3.691 122.439 118.700 0.080 0.000 2.406 398 N HA 0.505 5.246 4.740 0.001 0.000 0.283 398 N C -1.532 173.988 175.510 0.017 0.000 1.074 398 N CA -0.454 52.625 53.050 0.049 0.000 0.916 398 N CB 2.442 40.964 38.487 0.057 0.000 1.639 398 N HN 0.959 nan 8.380 nan 0.000 0.485 399 E N 2.038 122.240 120.200 0.002 0.000 2.401 399 E HA 0.678 5.029 4.350 0.001 0.000 0.280 399 E C -0.501 176.095 176.600 -0.006 0.000 1.039 399 E CA -0.987 55.396 56.400 -0.029 0.000 0.814 399 E CB 1.795 31.432 29.700 -0.105 0.000 1.275 399 E HN 0.731 nan 8.360 nan 0.000 0.448 400 G N -0.248 108.543 108.800 -0.014 0.000 2.302 400 G HA2 0.390 4.351 3.960 0.001 0.000 0.276 400 G HA3 0.390 4.351 3.960 0.001 0.000 0.276 400 G C -0.226 174.693 174.900 0.031 0.000 1.316 400 G CA 0.047 45.155 45.100 0.014 0.000 0.988 400 G HN 0.966 nan 8.290 nan 0.000 0.479 401 A N -0.826 122.032 122.820 0.063 0.000 2.453 401 A HA 0.454 4.775 4.320 0.001 0.000 0.225 401 A C 1.897 179.482 177.584 0.001 0.000 2.127 401 A CA 1.231 53.328 52.037 0.100 0.000 0.864 401 A CB -0.614 18.565 19.000 0.299 0.000 1.440 401 A HN 0.663 nan 8.150 nan 0.000 0.566 402 N N 0.789 119.446 118.700 -0.072 0.000 2.137 402 N HA -0.185 4.556 4.740 0.001 0.000 0.190 402 N C 1.807 177.092 175.510 -0.376 0.000 1.017 402 N CA 1.488 54.300 53.050 -0.396 0.000 0.859 402 N CB -0.284 37.702 38.487 -0.834 0.000 1.002 402 N HN 0.507 nan 8.380 nan 0.000 0.428 403 A N 0.907 123.685 122.820 -0.069 0.000 2.067 403 A HA -0.064 4.257 4.320 0.001 0.000 0.219 403 A C 2.180 179.798 177.584 0.056 0.000 1.158 403 A CA 0.729 52.839 52.037 0.122 0.000 0.661 403 A CB -0.285 18.824 19.000 0.181 0.000 0.801 403 A HN 0.224 nan 8.150 nan 0.000 0.452 404 L N -0.583 120.651 121.223 0.017 0.000 2.121 404 L HA 0.036 4.377 4.340 0.001 0.000 0.200 404 L C 1.628 178.501 176.870 0.005 0.000 1.077 404 L CA 2.093 56.945 54.840 0.020 0.000 0.766 404 L CB -0.425 41.648 42.059 0.024 0.000 0.931 404 L HN 0.217 nan 8.230 nan 0.000 0.452 405 D N -0.051 120.338 120.400 -0.020 0.000 2.123 405 D HA -0.169 4.471 4.640 0.001 0.000 0.196 405 D C 1.860 178.142 176.300 -0.029 0.000 0.992 405 D CA 1.193 55.176 54.000 -0.028 0.000 0.833 405 D CB -0.277 40.496 40.800 -0.045 0.000 0.954 405 D HN 0.381 nan 8.370 nan 0.000 0.455 406 N N -0.160 118.512 118.700 -0.046 0.000 2.216 406 N HA -0.060 4.681 4.740 0.001 0.000 0.183 406 N C 1.739 177.271 175.510 0.036 0.000 1.017 406 N CA 0.905 53.951 53.050 -0.006 0.000 0.861 406 N CB -0.316 38.172 38.487 0.002 0.000 0.986 406 N HN 0.162 nan 8.380 nan 0.000 0.428 407 T N 0.981 115.563 114.554 0.047 0.000 2.777 407 T HA -0.080 4.271 4.350 0.001 0.000 0.266 407 T C 1.948 176.672 174.700 0.040 0.000 1.040 407 T CA 0.722 62.855 62.100 0.054 0.000 1.141 407 T CB 0.089 68.994 68.868 0.061 0.000 0.868 407 T HN 0.264 nan 8.240 nan 0.000 0.444 408 R N 0.463 120.980 120.500 0.028 0.000 2.105 408 R HA 0.006 4.347 4.340 0.001 0.000 0.239 408 R C 2.459 178.767 176.300 0.014 0.000 1.135 408 R CA 1.309 57.422 56.100 0.022 0.000 0.967 408 R CB -0.270 30.036 30.300 0.011 0.000 0.861 408 R HN 0.369 nan 8.270 nan 0.000 0.442 409 M N -0.165 119.440 119.600 0.008 0.000 2.156 409 M HA -0.069 4.412 4.480 0.001 0.000 0.264 409 M C 1.777 178.083 176.300 0.010 0.000 1.067 409 M CA 1.579 56.880 55.300 0.001 0.000 1.131 409 M CB 0.168 32.764 32.600 -0.005 0.000 1.368 409 M HN 0.194 nan 8.290 nan 0.000 0.416 410 I N -0.713 119.870 120.570 0.023 0.000 2.628 410 I HA -0.035 4.136 4.170 0.001 0.000 0.255 410 I C 0.404 176.542 176.117 0.034 0.000 1.119 410 I CA 0.030 61.348 61.300 0.029 0.000 1.448 410 I CB 0.350 38.374 38.000 0.041 0.000 1.133 410 I HN -0.117 nan 8.210 nan 0.000 0.438 411 V N 3.347 123.286 119.914 0.042 0.000 2.370 411 V HA 0.050 4.171 4.120 0.001 0.000 0.257 411 V C -0.527 175.595 176.094 0.047 0.000 1.064 411 V CA -0.210 62.120 62.300 0.050 0.000 0.975 411 V CB -0.169 31.689 31.823 0.059 0.000 1.067 411 V HN 0.148 nan 8.190 nan 0.000 0.485 412 D N 5.663 126.089 120.400 0.043 0.000 2.383 412 D HA 0.229 4.870 4.640 0.001 0.000 0.252 412 D C 0.098 176.429 176.300 0.051 0.000 1.166 412 D CA 0.030 54.056 54.000 0.043 0.000 0.879 412 D CB 1.041 41.862 40.800 0.036 0.000 1.164 412 D HN 0.238 nan 8.370 nan 0.000 0.462 413 M N 2.744 122.379 119.600 0.058 0.000 2.209 413 M HA 0.207 4.688 4.480 0.001 0.000 0.355 413 M C 0.958 177.295 176.300 0.061 0.000 1.171 413 M CA -0.325 55.011 55.300 0.060 0.000 1.069 413 M CB 1.324 33.965 32.600 0.068 0.000 1.622 413 M HN 0.284 nan 8.290 nan 0.000 0.459 414 L N 0.937 122.189 121.223 0.048 0.000 2.616 414 L HA 0.237 4.578 4.340 0.001 0.000 0.229 414 L C 0.536 177.429 176.870 0.039 0.000 1.110 414 L CA 0.400 55.267 54.840 0.046 0.000 0.884 414 L CB 0.107 42.184 42.059 0.029 0.000 1.115 414 L HN 0.628 nan 8.230 nan 0.000 0.481 415 K N 0.862 121.283 120.400 0.036 0.000 2.371 415 K HA 0.431 4.752 4.320 0.001 0.000 0.251 415 K C -2.588 174.030 176.600 0.030 0.000 0.934 415 K CA -1.835 54.467 56.287 0.025 0.000 0.798 415 K CB 2.682 35.192 32.500 0.017 0.000 1.204 415 K HN -0.297 nan 8.250 nan 0.000 0.427 416 P HA 0.145 nan 4.420 nan 0.000 0.277 416 P C -0.939 176.370 177.300 0.015 0.000 1.240 416 P CA -0.106 63.004 63.100 0.017 0.000 0.798 416 P CB 0.595 32.286 31.700 -0.014 0.000 0.979 417 R N -0.169 120.364 120.500 0.054 0.000 3.627 417 R HA -0.164 4.176 4.340 0.001 0.000 0.281 417 R C 0.869 177.225 176.300 0.093 0.000 1.140 417 R CA 0.573 56.721 56.100 0.081 0.000 0.761 417 R CB -1.282 28.936 30.300 -0.136 0.000 1.181 417 R HN 0.492 nan 8.270 nan 0.000 0.472 418 K N 0.400 120.855 120.400 0.091 0.000 2.287 418 K HA 0.070 4.391 4.320 0.001 0.000 0.199 418 K C 0.944 177.598 176.600 0.091 0.000 1.061 418 K CA 0.290 56.622 56.287 0.076 0.000 0.976 418 K CB 0.197 32.733 32.500 0.059 0.000 0.898 418 K HN 0.227 nan 8.250 nan 0.000 0.492 419 R N 1.728 122.289 120.500 0.102 0.000 2.267 419 R HA 0.236 4.577 4.340 0.001 0.000 0.319 419 R C -0.862 175.493 176.300 0.092 0.000 1.067 419 R CA -0.023 56.134 56.100 0.094 0.000 0.936 419 R CB 0.083 30.434 30.300 0.085 0.000 1.006 419 R HN -0.056 nan 8.270 nan 0.000 0.452 420 L N 5.585 126.869 121.223 0.101 0.000 2.372 420 L HA 0.400 4.741 4.340 0.001 0.000 0.273 420 L C -0.759 176.263 176.870 0.253 0.000 0.989 420 L CA -0.891 54.018 54.840 0.115 0.000 0.841 420 L CB 1.454 43.542 42.059 0.050 0.000 1.225 420 L HN 0.761 nan 8.230 nan 0.000 0.414 421 D N 0.169 120.710 120.400 0.235 0.000 2.727 421 D HA 0.289 4.929 4.640 0.001 0.000 0.264 421 D C 0.669 177.055 176.300 0.143 0.000 1.101 421 D CA -0.736 53.359 54.000 0.158 0.000 1.122 421 D CB 0.927 41.778 40.800 0.086 0.000 1.390 421 D HN 0.104 nan 8.370 nan 0.000 0.606 422 S N -1.088 114.637 115.700 0.041 0.000 2.440 422 S HA 0.238 4.709 4.470 0.001 0.000 0.240 422 S C 1.310 175.985 174.600 0.125 0.000 1.014 422 S CA 1.149 59.351 58.200 0.004 0.000 0.980 422 S CB -1.121 62.078 63.200 -0.002 0.000 0.775 422 S HN 1.025 nan 8.310 nan 0.000 0.499 423 G N 0.523 109.404 108.800 0.136 0.000 2.642 423 G HA2 -0.289 3.672 3.960 0.001 0.000 0.231 423 G HA3 -0.289 3.672 3.960 0.001 0.000 0.231 423 G C 0.602 175.580 174.900 0.130 0.000 1.338 423 G CA 0.020 45.181 45.100 0.101 0.000 0.883 423 G HN 0.193 nan 8.290 nan 0.000 0.570 424 T N -0.336 114.240 114.554 0.036 0.000 2.803 424 T HA -0.111 4.240 4.350 0.001 0.000 0.269 424 T C 1.603 176.604 174.700 0.502 0.000 1.052 424 T CA 2.421 64.616 62.100 0.158 0.000 1.136 424 T CB -0.136 68.681 68.868 -0.085 0.000 0.864 424 T HN 0.429 nan 8.240 nan 0.000 0.467 425 W N 0.954 122.363 121.300 0.182 0.000 3.290 425 W HA 0.450 5.111 4.660 0.001 0.000 0.287 425 W C 1.528 178.085 176.519 0.062 0.000 1.288 425 W CA -0.564 56.843 57.345 0.103 0.000 1.725 425 W CB -0.898 28.601 29.460 0.064 0.000 1.103 425 W HN 0.378 nan 8.180 nan 0.000 0.670 426 G N 1.780 110.790 108.800 0.350 0.000 2.366 426 G HA2 -0.267 3.694 3.960 0.001 0.000 0.299 426 G HA3 -0.267 3.694 3.960 0.001 0.000 0.299 426 G C 0.007 174.919 174.900 0.021 0.000 1.020 426 G CA 0.166 45.376 45.100 0.183 0.000 1.026 426 G HN -0.021 nan 8.290 nan 0.000 0.512 427 V N 2.327 122.245 119.914 0.008 0.000 2.479 427 V HA 0.226 4.346 4.120 0.001 0.000 0.281 427 V C 1.055 176.942 176.094 -0.345 0.000 1.031 427 V CA -0.035 62.156 62.300 -0.181 0.000 1.038 427 V CB 0.977 32.639 31.823 -0.268 0.000 0.981 427 V HN 0.449 nan 8.190 nan 0.000 0.478 428 M N 4.208 123.504 119.600 -0.507 0.000 2.180 428 M HA 0.470 4.951 4.480 0.001 0.000 0.358 428 M C 1.088 176.921 176.300 -0.778 0.000 1.233 428 M CA 0.311 55.179 55.300 -0.720 0.000 1.114 428 M CB 0.163 32.077 32.600 -1.144 0.000 1.594 428 M HN 0.949 nan 8.290 nan 0.000 0.467 429 G N 2.979 111.491 108.800 -0.481 0.000 2.318 429 G HA2 -0.179 3.782 3.960 0.001 0.000 0.172 429 G HA3 -0.179 3.782 3.960 0.001 0.000 0.172 429 G C 0.328 175.000 174.900 -0.380 0.000 1.002 429 G CA 0.143 45.118 45.100 -0.208 0.000 0.697 429 G HN 0.684 nan 8.290 nan 0.000 0.483 430 I N 0.570 120.676 120.570 -0.773 0.000 3.428 430 I HA 0.472 4.643 4.170 0.001 0.000 0.286 430 I C 2.085 177.782 176.117 -0.701 0.000 1.287 430 I CA 1.117 61.738 61.300 -1.132 0.000 1.396 430 I CB -0.775 36.234 38.000 -1.652 0.000 1.062 430 I HN 0.104 nan 8.210 nan 0.000 0.471 431 G N 1.431 110.017 108.800 -0.357 0.000 2.484 431 G HA2 -0.164 3.797 3.960 0.001 0.000 0.215 431 G HA3 -0.164 3.797 3.960 0.001 0.000 0.215 431 G C 1.429 176.326 174.900 -0.006 0.000 1.219 431 G CA 1.221 46.238 45.100 -0.139 0.000 0.791 431 G HN 0.304 nan 8.290 nan 0.000 0.550 432 M N 1.087 120.676 119.600 -0.018 0.000 2.236 432 M HA 0.096 4.577 4.480 0.001 0.000 0.266 432 M C 2.839 179.241 176.300 0.171 0.000 1.070 432 M CA 1.079 56.414 55.300 0.059 0.000 1.137 432 M CB -1.649 30.938 32.600 -0.021 0.000 1.378 432 M HN 0.280 nan 8.290 nan 0.000 0.426 433 G N -0.339 108.593 108.800 0.220 0.000 2.459 433 G HA2 -0.250 3.711 3.960 0.001 0.000 0.217 433 G HA3 -0.250 3.711 3.960 0.001 0.000 0.217 433 G C 1.347 176.430 174.900 0.306 0.000 1.183 433 G CA 0.656 45.956 45.100 0.335 0.000 0.776 433 G HN 0.277 nan 8.290 nan 0.000 0.552 434 Y N 0.708 121.039 120.300 0.053 0.000 2.151 434 Y HA -0.158 4.392 4.550 0.002 0.000 0.284 434 Y C 3.208 179.120 175.900 0.020 0.000 1.166 434 Y CA 0.212 58.321 58.100 0.016 0.000 1.163 434 Y CB -1.164 37.301 38.460 0.008 0.000 0.974 434 Y HN 0.231 nan 8.280 nan 0.000 0.511 435 C N -1.213 118.210 119.300 0.206 0.000 2.413 435 C HA -0.145 4.315 4.460 0.001 0.000 0.276 435 C C 2.881 177.920 174.990 0.081 0.000 1.236 435 C CA 1.018 60.112 59.018 0.127 0.000 1.735 435 C CB -1.263 26.548 27.740 0.118 0.000 2.031 435 C HN 0.341 nan 8.230 nan 0.000 0.474 436 V N 1.293 121.261 119.914 0.090 0.000 2.343 436 V HA -0.200 3.921 4.120 0.001 0.000 0.247 436 V C 2.657 178.706 176.094 -0.074 0.000 1.051 436 V CA 2.265 64.565 62.300 -0.001 0.000 1.036 436 V CB -1.261 30.588 31.823 0.043 0.000 0.654 436 V HN 0.616 nan 8.190 nan 0.000 0.451 437 A N -0.015 122.774 122.820 -0.051 0.000 1.872 437 A HA -0.013 4.308 4.320 0.001 0.000 0.214 437 A C 2.453 180.015 177.584 -0.036 0.000 1.187 437 A CA 1.814 53.783 52.037 -0.113 0.000 0.614 437 A CB -0.880 17.950 19.000 -0.284 0.000 0.826 437 A HN 0.542 nan 8.150 nan 0.000 0.442 438 A N -0.015 122.788 122.820 -0.028 0.000 1.917 438 A HA 0.065 4.386 4.320 0.001 0.000 0.219 438 A C 2.478 180.070 177.584 0.014 0.000 1.182 438 A CA 2.403 54.436 52.037 -0.007 0.000 0.633 438 A CB -0.995 18.013 19.000 0.013 0.000 0.819 438 A HN 1.087 nan 8.150 nan 0.000 0.448 439 A N -0.572 122.257 122.820 0.015 0.000 1.929 439 A HA 0.282 4.603 4.320 0.001 0.000 0.216 439 A C 2.466 180.064 177.584 0.025 0.000 1.176 439 A CA 1.754 53.807 52.037 0.026 0.000 0.628 439 A CB -0.861 18.160 19.000 0.034 0.000 0.816 439 A HN 1.012 nan 8.150 nan 0.000 0.444 440 A N -0.052 122.758 122.820 -0.017 0.000 1.898 440 A HA 0.013 4.334 4.320 0.001 0.000 0.216 440 A C 2.297 179.933 177.584 0.086 0.000 1.181 440 A CA 2.163 54.214 52.037 0.025 0.000 0.620 440 A CB -1.033 17.905 19.000 -0.103 0.000 0.819 440 A HN 1.153 nan 8.150 nan 0.000 0.442 441 V N -2.271 117.687 119.914 0.072 0.000 2.878 441 V HA -0.049 4.072 4.120 0.001 0.000 0.250 441 V C 2.241 178.359 176.094 0.039 0.000 1.075 441 V CA 2.216 64.556 62.300 0.067 0.000 1.096 441 V CB -1.166 30.694 31.823 0.061 0.000 0.724 441 V HN 0.645 nan 8.190 nan 0.000 0.467 442 T N -2.590 111.982 114.554 0.031 0.000 3.009 442 T HA 0.280 4.631 4.350 0.001 0.000 0.258 442 T C 1.855 176.575 174.700 0.034 0.000 1.063 442 T CA 1.078 63.192 62.100 0.024 0.000 1.139 442 T CB -0.331 68.550 68.868 0.021 0.000 0.890 442 T HN 1.704 nan 8.240 nan 0.000 0.471 443 G N 1.626 110.454 108.800 0.046 0.000 2.198 443 G HA2 -0.239 3.721 3.960 0.001 0.000 0.260 443 G HA3 -0.239 3.721 3.960 0.001 0.000 0.260 443 G C -0.109 174.820 174.900 0.049 0.000 1.025 443 G CA 0.630 45.762 45.100 0.053 0.000 0.769 443 G HN 0.754 nan 8.290 nan 0.000 0.507 444 K N -0.547 119.882 120.400 0.048 0.000 2.433 444 K HA 0.592 4.913 4.320 0.001 0.000 0.252 444 K C -2.696 173.939 176.600 0.059 0.000 1.015 444 K CA -2.311 54.005 56.287 0.049 0.000 0.860 444 K CB 2.045 34.569 32.500 0.040 0.000 1.359 444 K HN -0.053 nan 8.250 nan 0.000 0.452 445 P HA 0.134 nan 4.420 nan 0.000 0.272 445 P C -1.160 176.186 177.300 0.078 0.000 1.240 445 P CA -0.486 62.661 63.100 0.079 0.000 0.791 445 P CB 0.583 32.343 31.700 0.100 0.000 0.978 446 V N 2.244 122.204 119.914 0.077 0.000 2.709 446 V HA 0.443 4.563 4.120 0.001 0.000 0.308 446 V C 0.008 176.144 176.094 0.070 0.000 1.062 446 V CA -0.479 61.866 62.300 0.075 0.000 0.901 446 V CB 1.809 33.676 31.823 0.073 0.000 1.003 446 V HN 0.363 nan 8.190 nan 0.000 0.425 447 I N 3.187 123.799 120.570 0.070 0.000 2.433 447 I HA 0.790 4.960 4.170 0.001 0.000 0.292 447 I C 0.157 176.305 176.117 0.052 0.000 1.001 447 I CA -0.588 60.739 61.300 0.045 0.000 1.119 447 I CB 1.998 40.021 38.000 0.038 0.000 1.289 447 I HN 0.719 nan 8.210 nan 0.000 0.438 448 A N 6.127 128.971 122.820 0.040 0.000 2.331 448 A HA 0.745 5.066 4.320 0.001 0.000 0.320 448 A C -0.802 176.795 177.584 0.021 0.000 1.138 448 A CA -0.501 51.564 52.037 0.048 0.000 0.790 448 A CB 1.283 20.322 19.000 0.065 0.000 1.206 448 A HN 0.435 nan 8.150 nan 0.000 0.470 449 V N 3.883 123.815 119.914 0.030 0.000 2.294 449 V HA 0.327 4.447 4.120 0.001 0.000 0.272 449 V C -0.430 175.679 176.094 0.026 0.000 1.027 449 V CA -0.439 61.872 62.300 0.019 0.000 0.823 449 V CB 0.768 32.612 31.823 0.035 0.000 1.030 449 V HN 0.852 nan 8.190 nan 0.000 0.457 450 E N 3.150 123.352 120.200 0.003 0.000 2.171 450 E HA 0.474 4.825 4.350 0.001 0.000 0.271 450 E C 0.414 177.020 176.600 0.010 0.000 0.916 450 E CA -0.298 56.113 56.400 0.019 0.000 0.774 450 E CB 2.446 32.166 29.700 0.033 0.000 1.128 450 E HN 0.713 nan 8.360 nan 0.000 0.403 451 G N 1.884 110.713 108.800 0.048 0.000 2.483 451 G HA2 0.011 3.972 3.960 0.001 0.000 0.248 451 G HA3 0.011 3.972 3.960 0.001 0.000 0.248 451 G C 0.790 175.717 174.900 0.044 0.000 1.248 451 G CA -0.347 44.792 45.100 0.064 0.000 0.838 451 G HN 0.499 nan 8.290 nan 0.000 0.566 452 D N 0.632 121.044 120.400 0.020 0.000 2.178 452 D HA -0.168 4.473 4.640 0.001 0.000 0.202 452 D C 2.094 178.462 176.300 0.112 0.000 0.974 452 D CA 1.390 55.383 54.000 -0.013 0.000 0.841 452 D CB -0.421 40.382 40.800 0.005 0.000 0.953 452 D HN 0.331 nan 8.370 nan 0.000 0.478 453 S N 0.324 116.091 115.700 0.112 0.000 2.345 453 S HA -0.017 4.454 4.470 0.001 0.000 0.220 453 S C 2.218 176.983 174.600 0.275 0.000 1.031 453 S CA 1.611 59.901 58.200 0.149 0.000 0.996 453 S CB -0.596 62.658 63.200 0.090 0.000 0.882 453 S HN 0.407 nan 8.310 nan 0.000 0.445 454 A N 1.198 124.139 122.820 0.200 0.000 1.896 454 A HA -0.175 4.146 4.320 0.001 0.000 0.220 454 A C 2.042 179.772 177.584 0.244 0.000 1.206 454 A CA 2.170 54.306 52.037 0.164 0.000 0.647 454 A CB -1.454 17.565 19.000 0.031 0.000 0.828 454 A HN 0.753 nan 8.150 nan 0.000 0.455 455 F N 1.234 121.202 119.950 0.031 0.000 2.202 455 F HA -0.056 4.472 4.527 0.001 0.000 0.301 455 F C 2.115 177.928 175.800 0.022 0.000 1.082 455 F CA 1.597 59.581 58.000 -0.027 0.000 1.313 455 F CB -0.553 38.351 39.000 -0.160 0.000 1.024 455 F HN 0.171 nan 8.300 nan 0.000 0.495 456 G N -1.135 107.652 108.800 -0.022 0.000 2.598 456 G HA2 -0.184 3.777 3.960 0.001 0.000 0.215 456 G HA3 -0.184 3.777 3.960 0.001 0.000 0.215 456 G C 1.329 176.077 174.900 -0.254 0.000 1.131 456 G CA 0.312 45.311 45.100 -0.168 0.000 0.785 456 G HN 0.412 nan 8.290 nan 0.000 0.539 457 F N 1.611 121.449 119.950 -0.187 0.000 2.325 457 F HA 0.034 4.562 4.527 0.001 0.000 0.299 457 F C 2.494 178.188 175.800 -0.176 0.000 1.090 457 F CA 1.427 59.349 58.000 -0.130 0.000 1.392 457 F CB 0.369 39.317 39.000 -0.086 0.000 1.053 457 F HN 0.226 nan 8.300 nan 0.000 0.521 458 S N -1.877 113.665 115.700 -0.264 0.000 2.900 458 S HA 0.284 4.754 4.470 0.001 0.000 0.253 458 S C 1.776 175.990 174.600 -0.644 0.000 1.029 458 S CA 0.115 57.899 58.200 -0.693 0.000 1.096 458 S CB -0.195 62.560 63.200 -0.741 0.000 1.067 458 S HN 0.208 nan 8.310 nan 0.000 0.610 459 G N 2.173 110.502 108.800 -0.785 0.000 2.462 459 G HA2 -0.185 3.776 3.960 0.001 0.000 0.220 459 G HA3 -0.185 3.776 3.960 0.001 0.000 0.220 459 G C 1.182 175.884 174.900 -0.329 0.000 1.121 459 G CA 1.162 45.616 45.100 -1.076 0.000 0.758 459 G HN 0.494 nan 8.290 nan 0.000 0.559 460 M N 0.745 120.220 119.600 -0.208 0.000 2.460 460 M HA 0.098 4.579 4.480 0.001 0.000 0.263 460 M C 1.782 178.008 176.300 -0.124 0.000 1.071 460 M CA 0.711 55.957 55.300 -0.090 0.000 1.096 460 M CB -0.114 32.467 32.600 -0.033 0.000 1.408 460 M HN 0.047 nan 8.290 nan 0.000 0.463 461 E N -0.451 119.674 120.200 -0.124 0.000 2.482 461 E HA -0.064 4.287 4.350 0.001 0.000 0.196 461 E C 1.789 178.363 176.600 -0.043 0.000 1.047 461 E CA 0.283 56.649 56.400 -0.058 0.000 0.869 461 E CB -0.453 29.249 29.700 0.003 0.000 0.836 461 E HN 0.360 nan 8.360 nan 0.000 0.520 462 L N 1.805 123.027 121.223 -0.000 0.000 2.064 462 L HA -0.241 4.100 4.340 0.001 0.000 0.216 462 L C 2.318 179.183 176.870 -0.009 0.000 1.077 462 L CA 1.772 56.669 54.840 0.095 0.000 0.766 462 L CB -0.532 41.686 42.059 0.264 0.000 0.890 462 L HN 0.138 nan 8.230 nan 0.000 0.435 463 E N -1.168 118.871 120.200 -0.268 0.000 2.150 463 E HA -0.171 4.180 4.350 0.001 0.000 0.193 463 E C 1.880 178.362 176.600 -0.196 0.000 0.985 463 E CA 1.617 57.761 56.400 -0.427 0.000 0.814 463 E CB 0.104 29.208 29.700 -0.992 0.000 0.752 463 E HN 0.532 nan 8.360 nan 0.000 0.466 464 T N 1.457 115.924 114.554 -0.144 0.000 2.708 464 T HA -0.088 4.263 4.350 0.001 0.000 0.266 464 T C 2.090 176.805 174.700 0.025 0.000 1.037 464 T CA 1.318 63.366 62.100 -0.086 0.000 1.146 464 T CB -0.202 68.556 68.868 -0.184 0.000 0.865 464 T HN 0.174 nan 8.240 nan 0.000 0.435 465 I N 0.843 121.431 120.570 0.029 0.000 2.208 465 I HA -0.216 3.955 4.170 0.001 0.000 0.245 465 I C 2.614 178.788 176.117 0.097 0.000 1.097 465 I CA 0.895 62.247 61.300 0.086 0.000 1.363 465 I CB -0.458 37.595 38.000 0.088 0.000 1.051 465 I HN 0.345 nan 8.210 nan 0.000 0.413 466 C N 0.025 119.364 119.300 0.065 0.000 2.446 466 C HA -0.122 4.339 4.460 0.001 0.000 0.277 466 C C 2.942 177.941 174.990 0.015 0.000 1.275 466 C CA 0.698 59.756 59.018 0.067 0.000 1.727 466 C CB -1.108 26.697 27.740 0.107 0.000 2.010 466 C HN 0.473 nan 8.230 nan 0.000 0.486 467 R N -0.299 120.154 120.500 -0.078 0.000 2.120 467 R HA -0.131 4.209 4.340 0.001 0.000 0.234 467 R C 1.190 177.297 176.300 -0.322 0.000 1.123 467 R CA 1.731 57.686 56.100 -0.241 0.000 0.975 467 R CB -0.295 29.761 30.300 -0.407 0.000 0.866 467 R HN 0.671 nan 8.270 nan 0.000 0.446 468 Y N -0.186 120.154 120.300 0.067 0.000 2.468 468 Y HA 0.190 4.741 4.550 0.001 0.000 0.268 468 Y C 0.217 176.177 175.900 0.100 0.000 1.177 468 Y CA -0.282 57.884 58.100 0.110 0.000 1.265 468 Y CB 0.232 38.818 38.460 0.210 0.000 1.103 468 Y HN 0.155 nan 8.280 nan 0.000 0.522 469 N N 1.180 119.974 118.700 0.158 0.000 2.714 469 N HA -0.214 4.527 4.740 0.001 0.000 0.252 469 N C -1.066 174.525 175.510 0.136 0.000 1.014 469 N CA 0.310 53.434 53.050 0.123 0.000 0.735 469 N CB -1.156 37.391 38.487 0.099 0.000 0.924 469 N HN 0.346 nan 8.380 nan 0.000 0.540 470 L N 0.267 121.578 121.223 0.147 0.000 2.395 470 L HA 0.359 4.700 4.340 0.001 0.000 0.269 470 L C -1.311 175.620 176.870 0.102 0.000 1.133 470 L CA -1.686 53.231 54.840 0.128 0.000 0.812 470 L CB 0.668 42.800 42.059 0.122 0.000 1.125 470 L HN 0.088 nan 8.230 nan 0.000 0.452 471 P HA 0.092 nan 4.420 nan 0.000 0.226 471 P C -0.759 176.588 177.300 0.078 0.000 1.783 471 P CA 0.086 63.236 63.100 0.083 0.000 0.980 471 P CB 0.011 31.758 31.700 0.079 0.000 1.967 472 V N 1.414 121.376 119.914 0.080 0.000 2.555 472 V HA 0.402 4.522 4.120 0.001 0.000 0.302 472 V C 0.425 176.560 176.094 0.068 0.000 1.038 472 V CA -0.186 62.159 62.300 0.075 0.000 0.887 472 V CB 2.174 34.047 31.823 0.083 0.000 0.991 472 V HN 0.142 nan 8.190 nan 0.000 0.434 473 T N 3.854 118.436 114.554 0.047 0.000 2.833 473 T HA 0.456 4.807 4.350 0.001 0.000 0.297 473 T C -0.383 174.324 174.700 0.011 0.000 1.015 473 T CA -0.342 61.771 62.100 0.022 0.000 0.963 473 T CB 1.316 70.164 68.868 -0.033 0.000 0.955 473 T HN 0.342 nan 8.240 nan 0.000 0.449 474 V N 5.504 125.428 119.914 0.017 0.000 2.364 474 V HA 0.402 4.523 4.120 0.001 0.000 0.272 474 V C 0.150 176.201 176.094 -0.071 0.000 1.036 474 V CA -0.682 61.611 62.300 -0.011 0.000 0.880 474 V CB 0.673 32.498 31.823 0.004 0.000 0.991 474 V HN 0.807 nan 8.190 nan 0.000 0.460 475 I N 6.133 126.655 120.570 -0.080 0.000 2.306 475 I HA 0.331 4.502 4.170 0.001 0.000 0.288 475 I C -0.263 175.768 176.117 -0.144 0.000 1.036 475 I CA -0.367 60.871 61.300 -0.103 0.000 1.221 475 I CB 0.981 38.932 38.000 -0.081 0.000 1.385 475 I HN 0.360 nan 8.210 nan 0.000 0.472 476 I N 7.091 127.528 120.570 -0.221 0.000 2.396 476 I HA 0.145 4.316 4.170 0.001 0.000 0.289 476 I C 0.505 176.519 176.117 -0.171 0.000 1.056 476 I CA -0.272 60.845 61.300 -0.304 0.000 1.365 476 I CB 1.001 38.667 38.000 -0.557 0.000 1.407 476 I HN 0.513 nan 8.210 nan 0.000 0.509 477 M N 5.600 125.131 119.600 -0.114 0.000 3.237 477 M HA 0.046 4.527 4.480 0.001 0.000 0.266 477 M C 0.495 176.756 176.300 -0.063 0.000 1.456 477 M CA -0.050 55.203 55.300 -0.078 0.000 1.593 477 M CB -1.364 31.244 32.600 0.015 0.000 1.129 477 M HN 0.351 nan 8.290 nan 0.000 0.547 478 N N 3.361 122.022 118.700 -0.065 0.000 2.671 478 N HA -0.021 4.720 4.740 0.001 0.000 0.274 478 N C 0.631 176.145 175.510 0.008 0.000 1.188 478 N CA 0.134 53.187 53.050 0.005 0.000 1.065 478 N CB 0.140 38.668 38.487 0.069 0.000 1.415 478 N HN 0.414 nan 8.380 nan 0.000 0.511 479 N N 1.845 120.558 118.700 0.022 0.000 2.280 479 N HA 0.045 4.786 4.740 0.001 0.000 0.192 479 N C 0.847 176.392 175.510 0.059 0.000 1.109 479 N CA 0.592 53.661 53.050 0.032 0.000 0.855 479 N CB -0.072 38.453 38.487 0.063 0.000 0.974 479 N HN 0.360 nan 8.380 nan 0.000 0.482 480 G N -1.336 107.508 108.800 0.074 0.000 2.149 480 G HA2 0.120 4.081 3.960 0.001 0.000 0.235 480 G HA3 0.120 4.081 3.960 0.001 0.000 0.235 480 G C 0.207 175.146 174.900 0.066 0.000 1.018 480 G CA 0.209 45.352 45.100 0.073 0.000 0.728 480 G HN 0.976 nan 8.290 nan 0.000 0.508 481 G N -1.390 107.450 108.800 0.068 0.000 2.313 481 G HA2 0.508 4.469 3.960 0.001 0.000 0.296 481 G HA3 0.508 4.469 3.960 0.001 0.000 0.296 481 G C -0.764 174.140 174.900 0.007 0.000 1.356 481 G CA -0.517 44.608 45.100 0.041 0.000 0.833 481 G HN 0.801 nan 8.290 nan 0.000 0.552 482 I N 1.916 122.441 120.570 -0.074 0.000 2.379 482 I HA 0.272 4.443 4.170 0.001 0.000 0.290 482 I C 1.105 177.053 176.117 -0.281 0.000 1.063 482 I CA 0.104 61.233 61.300 -0.285 0.000 1.351 482 I CB -0.372 37.382 38.000 -0.410 0.000 1.410 482 I HN 0.864 nan 8.210 nan 0.000 0.505 483 Y N 3.038 123.376 120.300 0.062 0.000 2.740 483 Y HA -0.383 4.168 4.550 0.002 0.000 0.482 483 Y C 0.750 176.696 175.900 0.076 0.000 1.156 483 Y CA 1.028 59.157 58.100 0.048 0.000 2.839 483 Y CB -1.073 37.403 38.460 0.027 0.000 0.979 483 Y HN 0.499 nan 8.280 nan 0.000 0.561 484 K N 0.004 120.538 120.400 0.225 0.000 2.477 484 K HA 0.582 4.903 4.320 0.001 0.000 0.255 484 K C 0.367 177.032 176.600 0.108 0.000 0.952 484 K CA 0.006 56.389 56.287 0.159 0.000 0.826 484 K CB 2.081 34.667 32.500 0.143 0.000 1.331 484 K HN 0.240 nan 8.250 nan 0.000 0.437 485 G N 0.939 109.793 108.800 0.089 0.000 3.575 485 G HA2 -0.021 3.940 3.960 0.001 0.000 0.273 485 G HA3 -0.021 3.940 3.960 0.001 0.000 0.273 485 G C 0.202 175.132 174.900 0.051 0.000 1.053 485 G CA -0.191 44.948 45.100 0.064 0.000 0.803 485 G HN 0.631 nan 8.290 nan 0.000 0.528 486 N N -0.649 118.082 118.700 0.053 0.000 2.184 486 N HA 0.044 4.785 4.740 0.001 0.000 0.234 486 N C -0.054 175.479 175.510 0.039 0.000 1.282 486 N CA -0.476 52.599 53.050 0.041 0.000 0.877 486 N CB 0.059 38.571 38.487 0.040 0.000 1.184 486 N HN 0.293 nan 8.380 nan 0.000 0.510 487 E N 1.177 121.403 120.200 0.044 0.000 2.417 487 E HA 0.317 4.668 4.350 0.001 0.000 0.261 487 E C -0.124 176.494 176.600 0.030 0.000 1.000 487 E CA -0.287 56.138 56.400 0.041 0.000 0.919 487 E CB 0.637 30.366 29.700 0.048 0.000 0.955 487 E HN 0.396 nan 8.360 nan 0.000 0.455 488 A N 4.706 127.542 122.820 0.026 0.000 2.466 488 A HA 0.024 4.345 4.320 0.001 0.000 0.238 488 A C -0.327 177.267 177.584 0.017 0.000 1.074 488 A CA -0.418 51.630 52.037 0.019 0.000 0.774 488 A CB 0.291 19.301 19.000 0.017 0.000 1.015 488 A HN 0.700 nan 8.150 nan 0.000 0.498 489 D N 2.745 123.153 120.400 0.014 0.000 2.472 489 D HA 0.147 4.788 4.640 0.001 0.000 0.248 489 D C -1.028 175.279 176.300 0.011 0.000 1.174 489 D CA -0.792 53.215 54.000 0.011 0.000 0.883 489 D CB 0.546 41.351 40.800 0.008 0.000 1.149 489 D HN 0.325 nan 8.370 nan 0.000 0.488 490 P HA -0.120 nan 4.420 nan 0.000 0.218 490 P C 0.165 177.470 177.300 0.007 0.000 1.149 490 P CA 1.058 64.164 63.100 0.010 0.000 0.817 490 P CB 0.671 32.377 31.700 0.010 0.000 0.785 491 Q N -1.231 118.573 119.800 0.006 0.000 2.528 491 Q HA 0.442 4.782 4.340 0.001 0.000 0.289 491 Q C -2.779 173.223 176.000 0.004 0.000 1.091 491 Q CA -2.516 53.290 55.803 0.005 0.000 0.797 491 Q CB 0.753 29.493 28.738 0.004 0.000 1.466 491 Q HN -0.077 nan 8.270 nan 0.000 0.436 492 P HA 0.122 nan 4.420 nan 0.000 0.266 492 P C 0.532 177.834 177.300 0.002 0.000 1.215 492 P CA 1.028 64.130 63.100 0.003 0.000 0.763 492 P CB 0.122 31.823 31.700 0.002 0.000 0.806 493 G N 1.746 110.547 108.800 0.002 0.000 2.179 493 G HA2 -0.200 3.760 3.960 0.001 0.000 0.260 493 G HA3 -0.200 3.760 3.960 0.001 0.000 0.260 493 G C -0.017 174.883 174.900 0.001 0.000 0.977 493 G CA -0.144 44.957 45.100 0.001 0.000 0.641 493 G HN 0.526 nan 8.290 nan 0.000 0.533 494 V N 1.802 121.717 119.914 0.002 0.000 2.398 494 V HA 0.594 4.715 4.120 0.001 0.000 0.286 494 V C 0.798 176.894 176.094 0.004 0.000 1.026 494 V CA -0.791 61.510 62.300 0.002 0.000 0.868 494 V CB 1.819 33.644 31.823 0.003 0.000 0.982 494 V HN 0.395 nan 8.190 nan 0.000 0.443 495 I N 3.615 124.187 120.570 0.003 0.000 2.519 495 I HA 0.265 4.435 4.170 0.001 0.000 0.287 495 I C 0.967 177.088 176.117 0.007 0.000 1.047 495 I CA 0.403 61.706 61.300 0.005 0.000 1.381 495 I CB 1.445 39.447 38.000 0.003 0.000 1.417 495 I HN 0.769 nan 8.210 nan 0.000 0.540 496 S N 5.474 121.180 115.700 0.011 0.000 2.572 496 S HA -0.001 4.470 4.470 0.001 0.000 0.279 496 S C 1.364 175.971 174.600 0.011 0.000 1.341 496 S CA -0.414 57.795 58.200 0.014 0.000 1.043 496 S CB 0.686 63.899 63.200 0.021 0.000 0.887 496 S HN 0.857 nan 8.310 nan 0.000 0.516 497 C N 2.311 121.618 119.300 0.011 0.000 2.437 497 C HA 0.093 4.554 4.460 0.001 0.000 0.283 497 C C 2.179 177.169 174.990 0.000 0.000 1.424 497 C CA 0.637 59.658 59.018 0.005 0.000 1.782 497 C CB -2.296 25.448 27.740 0.006 0.000 1.833 497 C HN 0.943 nan 8.230 nan 0.000 0.532 498 T N -3.053 111.506 114.554 0.009 0.000 3.107 498 T HA 0.195 4.546 4.350 0.001 0.000 0.249 498 T C 0.690 175.392 174.700 0.003 0.000 1.096 498 T CA -0.080 62.018 62.100 -0.003 0.000 1.012 498 T CB -0.174 68.709 68.868 0.025 0.000 0.977 498 T HN 0.449 nan 8.240 nan 0.000 0.527 499 R N 1.222 121.728 120.500 0.012 0.000 2.390 499 R HA 0.607 4.948 4.340 0.001 0.000 0.291 499 R C -0.496 175.815 176.300 0.018 0.000 1.070 499 R CA -0.327 55.784 56.100 0.019 0.000 1.014 499 R CB 0.932 31.243 30.300 0.018 0.000 1.007 499 R HN 0.375 nan 8.270 nan 0.000 0.466 500 L N 0.910 122.153 121.223 0.033 0.000 2.370 500 L HA 0.348 4.689 4.340 0.001 0.000 0.266 500 L C 0.259 177.156 176.870 0.045 0.000 1.002 500 L CA -0.896 53.972 54.840 0.047 0.000 0.818 500 L CB 2.235 44.344 42.059 0.083 0.000 1.325 500 L HN 0.495 nan 8.230 nan 0.000 0.418 501 T N 1.017 115.589 114.554 0.030 0.000 2.871 501 T HA -0.001 4.350 4.350 0.001 0.000 0.296 501 T C 0.619 175.329 174.700 0.015 0.000 0.998 501 T CA 0.084 62.186 62.100 0.003 0.000 1.162 501 T CB 0.037 68.884 68.868 -0.035 0.000 0.947 501 T HN 0.352 nan 8.240 nan 0.000 0.536 502 R N 2.856 123.362 120.500 0.011 0.000 4.154 502 R HA 0.275 4.616 4.340 0.001 0.000 0.186 502 R C 0.979 177.260 176.300 -0.031 0.000 1.750 502 R CA -0.238 55.879 56.100 0.028 0.000 1.431 502 R CB -0.707 29.606 30.300 0.021 0.000 1.383 502 R HN 0.775 nan 8.270 nan 0.000 0.788 503 G N 0.646 109.365 108.800 -0.135 0.000 2.580 503 G HA2 0.123 4.084 3.960 0.001 0.000 0.278 503 G HA3 0.123 4.084 3.960 0.001 0.000 0.278 503 G C -0.384 174.323 174.900 -0.320 0.000 1.212 503 G CA -0.734 44.175 45.100 -0.318 0.000 0.939 503 G HN 0.380 nan 8.290 nan 0.000 0.513 504 R N 0.863 121.199 120.500 -0.272 0.000 3.235 504 R HA 0.128 4.469 4.340 0.001 0.000 0.232 504 R C 0.109 176.307 176.300 -0.171 0.000 1.475 504 R CA -0.348 55.659 56.100 -0.154 0.000 1.405 504 R CB -0.268 29.973 30.300 -0.099 0.000 1.266 504 R HN 0.622 nan 8.270 nan 0.000 0.650 505 Y N 0.934 121.212 120.300 -0.038 0.000 2.403 505 Y HA -0.234 4.316 4.550 0.001 0.000 0.291 505 Y C 2.125 178.001 175.900 -0.040 0.000 1.143 505 Y CA 1.483 59.554 58.100 -0.049 0.000 1.257 505 Y CB 0.023 38.380 38.460 -0.171 0.000 0.984 505 Y HN 0.474 nan 8.280 nan 0.000 0.550 506 D N -0.281 120.172 120.400 0.088 0.000 2.144 506 D HA -0.225 4.416 4.640 0.001 0.000 0.199 506 D C 1.926 178.223 176.300 -0.005 0.000 0.984 506 D CA 1.344 55.366 54.000 0.035 0.000 0.834 506 D CB -0.578 40.231 40.800 0.015 0.000 0.955 506 D HN 0.351 nan 8.370 nan 0.000 0.465 507 M N -0.105 119.477 119.600 -0.030 0.000 2.117 507 M HA -0.089 4.392 4.480 0.001 0.000 0.262 507 M C 2.609 178.865 176.300 -0.073 0.000 1.065 507 M CA 1.198 56.460 55.300 -0.063 0.000 1.114 507 M CB -0.238 32.315 32.600 -0.078 0.000 1.361 507 M HN 0.031 nan 8.290 nan 0.000 0.408 508 M N -0.198 119.388 119.600 -0.024 0.000 2.108 508 M HA -0.278 4.203 4.480 0.001 0.000 0.261 508 M C 2.210 178.538 176.300 0.047 0.000 1.066 508 M CA 1.782 57.092 55.300 0.015 0.000 1.107 508 M CB -0.130 32.576 32.600 0.176 0.000 1.356 508 M HN 0.256 nan 8.290 nan 0.000 0.406 509 M N 0.858 120.529 119.600 0.118 0.000 2.117 509 M HA -0.168 4.313 4.480 0.001 0.000 0.262 509 M C 1.673 178.010 176.300 0.061 0.000 1.065 509 M CA 1.917 57.311 55.300 0.158 0.000 1.114 509 M CB -0.501 32.173 32.600 0.124 0.000 1.361 509 M HN 0.315 nan 8.290 nan 0.000 0.408 510 E N -0.390 119.793 120.200 -0.029 0.000 2.268 510 E HA -0.085 4.266 4.350 0.001 0.000 0.195 510 E C 1.912 178.427 176.600 -0.142 0.000 0.995 510 E CA 0.893 57.251 56.400 -0.069 0.000 0.836 510 E CB -0.302 29.348 29.700 -0.082 0.000 0.763 510 E HN 0.648 nan 8.360 nan 0.000 0.491 511 A N 0.656 123.303 122.820 -0.289 0.000 2.024 511 A HA -0.143 4.178 4.320 0.001 0.000 0.220 511 A C 1.445 178.658 177.584 -0.618 0.000 1.164 511 A CA 1.119 52.832 52.037 -0.540 0.000 0.643 511 A CB -0.479 18.014 19.000 -0.844 0.000 0.806 511 A HN 0.215 nan 8.150 nan 0.000 0.451 512 F N -1.859 118.101 119.950 0.018 0.000 2.654 512 F HA 0.440 4.968 4.527 0.001 0.000 0.303 512 F C 1.566 177.371 175.800 0.007 0.000 1.099 512 F CA 0.436 58.445 58.000 0.014 0.000 1.270 512 F CB 0.683 39.698 39.000 0.025 0.000 1.024 512 F HN 0.308 nan 8.300 nan 0.000 0.548 513 G N 0.349 109.206 108.800 0.095 0.000 2.179 513 G HA2 -0.161 3.800 3.960 0.001 0.000 0.220 513 G HA3 -0.161 3.800 3.960 0.001 0.000 0.220 513 G C 0.586 175.521 174.900 0.058 0.000 0.990 513 G CA -0.402 44.734 45.100 0.061 0.000 0.646 513 G HN 0.694 nan 8.290 nan 0.000 0.517 514 G N -0.425 108.422 108.800 0.079 0.000 2.547 514 G HA2 0.588 4.549 3.960 0.001 0.000 0.291 514 G HA3 0.588 4.549 3.960 0.001 0.000 0.291 514 G C -0.199 174.711 174.900 0.016 0.000 1.211 514 G CA 0.075 45.216 45.100 0.069 0.000 0.950 514 G HN 0.535 nan 8.290 nan 0.000 0.504 515 K N -0.584 119.821 120.400 0.008 0.000 2.185 515 K HA 0.605 4.926 4.320 0.001 0.000 0.269 515 K C 0.133 176.660 176.600 -0.122 0.000 0.987 515 K CA -0.298 55.935 56.287 -0.090 0.000 0.865 515 K CB 1.189 33.644 32.500 -0.075 0.000 1.090 515 K HN 0.609 nan 8.250 nan 0.000 0.450 516 G N 3.004 111.653 108.800 -0.251 0.000 2.416 516 G HA2 0.585 4.546 3.960 0.001 0.000 0.329 516 G HA3 0.585 4.546 3.960 0.001 0.000 0.329 516 G C -1.619 173.060 174.900 -0.369 0.000 1.173 516 G CA -0.437 44.559 45.100 -0.174 0.000 0.929 516 G HN 0.471 nan 8.290 nan 0.000 0.475 517 Y N 0.047 120.338 120.300 -0.016 0.000 2.512 517 Y HA 0.540 5.091 4.550 0.001 0.000 0.348 517 Y C -0.147 175.739 175.900 -0.023 0.000 0.990 517 Y CA -0.972 57.114 58.100 -0.023 0.000 1.033 517 Y CB 2.792 41.233 38.460 -0.032 0.000 1.259 517 Y HN 0.379 nan 8.280 nan 0.000 0.461 518 V N 2.233 122.228 119.914 0.135 0.000 2.417 518 V HA 0.781 4.902 4.120 0.001 0.000 0.291 518 V C -0.461 175.667 176.094 0.057 0.000 1.024 518 V CA -0.861 61.481 62.300 0.070 0.000 0.861 518 V CB 1.324 33.167 31.823 0.034 0.000 0.985 518 V HN 0.853 nan 8.190 nan 0.000 0.436 519 A N 3.345 126.179 122.820 0.022 0.000 2.267 519 A HA 0.538 4.859 4.320 0.001 0.000 0.315 519 A C 0.343 177.917 177.584 -0.017 0.000 1.297 519 A CA -0.555 51.478 52.037 -0.006 0.000 0.865 519 A CB 0.082 19.060 19.000 -0.037 0.000 1.165 519 A HN 0.909 nan 8.150 nan 0.000 0.513 520 N N 0.490 119.183 118.700 -0.012 0.000 2.325 520 N HA 0.062 4.802 4.740 0.001 0.000 0.182 520 N C 0.375 175.871 175.510 -0.023 0.000 1.088 520 N CA 0.959 53.999 53.050 -0.017 0.000 0.879 520 N CB 0.643 39.124 38.487 -0.009 0.000 0.983 520 N HN 0.750 nan 8.380 nan 0.000 0.471 521 T N -3.720 110.820 114.554 -0.023 0.000 2.883 521 T HA 0.334 4.685 4.350 0.001 0.000 0.296 521 T C -2.444 172.238 174.700 -0.030 0.000 1.117 521 T CA -1.952 60.133 62.100 -0.024 0.000 1.006 521 T CB 2.157 71.015 68.868 -0.016 0.000 1.191 521 T HN -0.355 nan 8.240 nan 0.000 0.508 522 P HA -0.037 nan 4.420 nan 0.000 0.216 522 P C 1.666 178.950 177.300 -0.027 0.000 1.150 522 P CA 1.745 64.828 63.100 -0.028 0.000 0.843 522 P CB -0.263 31.427 31.700 -0.018 0.000 0.787 523 A N -0.097 122.712 122.820 -0.019 0.000 1.902 523 A HA -0.233 4.088 4.320 0.001 0.000 0.217 523 A C 2.152 179.721 177.584 -0.026 0.000 1.181 523 A CA 1.649 53.675 52.037 -0.017 0.000 0.623 523 A CB -1.146 17.849 19.000 -0.009 0.000 0.818 523 A HN 0.189 nan 8.150 nan 0.000 0.443 524 E N -0.870 119.314 120.200 -0.026 0.000 2.106 524 E HA -0.144 4.207 4.350 0.001 0.000 0.192 524 E C 1.920 178.482 176.600 -0.063 0.000 0.984 524 E CA 1.030 57.412 56.400 -0.029 0.000 0.806 524 E CB -0.204 29.489 29.700 -0.013 0.000 0.750 524 E HN 0.497 nan 8.360 nan 0.000 0.458 525 L N 1.813 122.994 121.223 -0.070 0.000 2.056 525 L HA -0.154 4.187 4.340 0.001 0.000 0.207 525 L C 2.129 178.914 176.870 -0.141 0.000 1.078 525 L CA 1.847 56.623 54.840 -0.107 0.000 0.749 525 L CB -0.314 41.693 42.059 -0.086 0.000 0.901 525 L HN -0.106 nan 8.230 nan 0.000 0.433 526 K N -0.708 119.634 120.400 -0.096 0.000 2.025 526 K HA -0.126 4.195 4.320 0.001 0.000 0.207 526 K C 1.953 178.488 176.600 -0.110 0.000 1.049 526 K CA 1.306 57.541 56.287 -0.086 0.000 0.933 526 K CB -0.180 32.304 32.500 -0.026 0.000 0.714 526 K HN 0.437 nan 8.250 nan 0.000 0.438 527 A N 0.869 123.633 122.820 -0.092 0.000 1.930 527 A HA -0.024 4.297 4.320 0.001 0.000 0.217 527 A C 2.242 179.720 177.584 -0.177 0.000 1.175 527 A CA 1.612 53.598 52.037 -0.085 0.000 0.627 527 A CB -0.536 18.441 19.000 -0.039 0.000 0.815 527 A HN 0.463 nan 8.150 nan 0.000 0.443 528 A N -0.414 122.236 122.820 -0.284 0.000 1.873 528 A HA 0.017 4.338 4.320 0.001 0.000 0.215 528 A C 2.101 179.293 177.584 -0.653 0.000 1.186 528 A CA 1.637 53.284 52.037 -0.650 0.000 0.616 528 A CB -0.616 17.971 19.000 -0.688 0.000 0.823 528 A HN 0.610 nan 8.150 nan 0.000 0.442 529 L N 0.263 121.205 121.223 -0.468 0.000 2.046 529 L HA -0.150 4.191 4.340 0.001 0.000 0.208 529 L C 2.165 178.713 176.870 -0.537 0.000 1.077 529 L CA 2.400 56.929 54.840 -0.518 0.000 0.747 529 L CB -0.739 40.987 42.059 -0.555 0.000 0.896 529 L HN 0.528 nan 8.230 nan 0.000 0.432 530 E N -0.795 119.190 120.200 -0.359 0.000 2.110 530 E HA -0.275 4.075 4.350 0.001 0.000 0.193 530 E C 2.032 178.604 176.600 -0.047 0.000 0.988 530 E CA 1.355 57.695 56.400 -0.099 0.000 0.804 530 E CB -0.056 29.676 29.700 0.053 0.000 0.745 530 E HN 0.652 nan 8.360 nan 0.000 0.458 531 E N 0.570 120.706 120.200 -0.106 0.000 2.072 531 E HA -0.136 4.215 4.350 0.001 0.000 0.190 531 E C 2.049 178.642 176.600 -0.012 0.000 0.982 531 E CA 0.789 57.172 56.400 -0.028 0.000 0.803 531 E CB -0.018 29.686 29.700 0.008 0.000 0.755 531 E HN 0.191 nan 8.360 nan 0.000 0.453 532 A N 0.705 123.450 122.820 -0.124 0.000 1.865 532 A HA -0.171 4.150 4.320 0.001 0.000 0.217 532 A C 2.413 179.996 177.584 -0.001 0.000 1.191 532 A CA 1.781 53.797 52.037 -0.036 0.000 0.623 532 A CB -0.899 18.017 19.000 -0.140 0.000 0.826 532 A HN 0.230 nan 8.150 nan 0.000 0.444 533 V N -0.185 119.700 119.914 -0.048 0.000 2.427 533 V HA -0.205 3.916 4.120 0.001 0.000 0.248 533 V C 3.000 179.156 176.094 0.102 0.000 1.051 533 V CA 1.817 64.146 62.300 0.048 0.000 1.048 533 V CB -1.232 30.660 31.823 0.115 0.000 0.666 533 V HN 0.628 nan 8.190 nan 0.000 0.456 534 A N 0.801 123.679 122.820 0.098 0.000 1.930 534 A HA -0.193 4.128 4.320 0.001 0.000 0.217 534 A C 2.555 180.185 177.584 0.076 0.000 1.175 534 A CA 2.068 54.161 52.037 0.093 0.000 0.627 534 A CB -0.684 18.367 19.000 0.086 0.000 0.815 534 A HN 0.681 nan 8.150 nan 0.000 0.443 535 S N -1.201 114.543 115.700 0.074 0.000 2.402 535 S HA 0.220 4.691 4.470 0.001 0.000 0.229 535 S C 1.652 176.295 174.600 0.071 0.000 1.021 535 S CA 1.432 59.676 58.200 0.074 0.000 0.974 535 S CB -0.864 62.390 63.200 0.090 0.000 0.800 535 S HN 2.022 nan 8.310 nan 0.000 0.484 536 G N 0.996 109.841 108.800 0.074 0.000 2.160 536 G HA2 -0.244 3.717 3.960 0.001 0.000 0.251 536 G HA3 -0.244 3.717 3.960 0.001 0.000 0.251 536 G C -0.090 174.855 174.900 0.076 0.000 1.008 536 G CA 0.577 45.721 45.100 0.073 0.000 0.724 536 G HN 0.657 nan 8.290 nan 0.000 0.514 537 K N 0.219 120.667 120.400 0.080 0.000 2.350 537 K HA 0.539 4.859 4.320 0.001 0.000 0.241 537 K C -2.668 173.986 176.600 0.090 0.000 0.994 537 K CA -2.214 54.122 56.287 0.082 0.000 0.839 537 K CB 2.547 35.092 32.500 0.075 0.000 1.244 537 K HN -0.054 nan 8.250 nan 0.000 0.443 538 P HA 0.112 nan 4.420 nan 0.000 0.271 538 P C -0.739 176.624 177.300 0.105 0.000 1.233 538 P CA -0.194 62.965 63.100 0.098 0.000 0.764 538 P CB 0.222 31.983 31.700 0.101 0.000 0.825 539 C N 3.948 123.317 119.300 0.115 0.000 2.889 539 C HA 0.698 5.159 4.460 0.001 0.000 0.307 539 C C -0.119 174.948 174.990 0.128 0.000 1.251 539 C CA -0.586 58.522 59.018 0.150 0.000 1.593 539 C CB 1.750 29.621 27.740 0.218 0.000 2.104 539 C HN 0.562 nan 8.230 nan 0.000 0.476 540 L N 2.292 123.604 121.223 0.149 0.000 2.438 540 L HA 0.702 5.043 4.340 0.001 0.000 0.270 540 L C -1.353 175.605 176.870 0.147 0.000 0.972 540 L CA -0.344 54.551 54.840 0.092 0.000 0.831 540 L CB 0.996 43.085 42.059 0.050 0.000 1.273 540 L HN 0.667 nan 8.230 nan 0.000 0.405 541 I N 4.121 124.728 120.570 0.062 0.000 2.330 541 I HA 0.271 4.442 4.170 0.001 0.000 0.289 541 I C -0.272 175.840 176.117 -0.009 0.000 1.001 541 I CA -0.484 60.847 61.300 0.052 0.000 1.193 541 I CB 1.417 39.377 38.000 -0.066 0.000 1.345 541 I HN 0.542 nan 8.210 nan 0.000 0.461 542 N N 6.013 124.730 118.700 0.028 0.000 2.555 542 N HA 0.295 5.036 4.740 0.001 0.000 0.244 542 N C -0.360 175.146 175.510 -0.006 0.000 1.114 542 N CA -0.193 52.865 53.050 0.013 0.000 0.963 542 N CB 0.767 39.294 38.487 0.067 0.000 1.276 542 N HN 0.674 nan 8.380 nan 0.000 0.510 543 A N 4.138 126.931 122.820 -0.046 0.000 2.347 543 A HA 0.331 4.652 4.320 0.001 0.000 0.287 543 A C 0.213 177.762 177.584 -0.058 0.000 1.199 543 A CA -0.419 51.583 52.037 -0.059 0.000 0.851 543 A CB -0.042 18.907 19.000 -0.085 0.000 1.118 543 A HN 0.530 nan 8.150 nan 0.000 0.525 544 M N 4.394 123.967 119.600 -0.046 0.000 2.135 544 M HA 0.294 4.775 4.480 0.001 0.000 0.345 544 M C -0.478 175.778 176.300 -0.072 0.000 1.340 544 M CA -0.238 55.038 55.300 -0.040 0.000 1.162 544 M CB -0.304 32.284 32.600 -0.021 0.000 1.570 544 M HN 0.367 nan 8.290 nan 0.000 0.454 545 I N 2.061 122.573 120.570 -0.097 0.000 2.392 545 I HA 0.195 4.365 4.170 0.001 0.000 0.295 545 I C 0.472 176.532 176.117 -0.095 0.000 0.985 545 I CA -0.796 60.407 61.300 -0.161 0.000 1.221 545 I CB 1.330 39.148 38.000 -0.304 0.000 1.366 545 I HN 0.505 nan 8.210 nan 0.000 0.467 546 D N 8.268 128.618 120.400 -0.083 0.000 2.520 546 D HA -0.013 4.628 4.640 0.001 0.000 0.243 546 D C -1.624 174.679 176.300 0.004 0.000 1.160 546 D CA -1.101 52.883 54.000 -0.028 0.000 0.877 546 D CB 1.203 41.995 40.800 -0.014 0.000 1.150 546 D HN 0.218 nan 8.370 nan 0.000 0.494 547 P HA -0.120 nan 4.420 nan 0.000 0.218 547 P C 0.514 177.859 177.300 0.074 0.000 1.146 547 P CA 0.972 64.102 63.100 0.049 0.000 0.813 547 P CB 0.304 32.027 31.700 0.039 0.000 0.778 548 D N -1.956 118.483 120.400 0.064 0.000 2.349 548 D HA 0.164 4.805 4.640 0.001 0.000 0.214 548 D C 1.725 178.081 176.300 0.092 0.000 1.063 548 D CA 0.058 54.101 54.000 0.072 0.000 0.847 548 D CB -0.290 40.539 40.800 0.049 0.000 0.933 548 D HN -0.092 nan 8.370 nan 0.000 0.513 549 A N -0.072 122.818 122.820 0.117 0.000 1.930 549 A HA 0.226 4.547 4.320 0.001 0.000 0.217 549 A C 1.623 179.354 177.584 0.245 0.000 1.175 549 A CA 1.071 53.208 52.037 0.168 0.000 0.627 549 A CB -0.766 18.323 19.000 0.148 0.000 0.815 549 A HN 0.284 nan 8.150 nan 0.000 0.443 550 G N -0.824 108.151 108.800 0.293 0.000 2.606 550 G HA2 0.460 4.421 3.960 0.001 0.000 0.252 550 G HA3 0.460 4.421 3.960 0.001 0.000 0.252 550 G C 0.009 174.955 174.900 0.076 0.000 1.206 550 G CA 0.346 45.553 45.100 0.179 0.000 0.861 550 G HN 1.091 nan 8.290 nan 0.000 0.561 551 V N -0.937 118.976 119.914 -0.003 0.000 2.919 551 V HA 0.654 4.775 4.120 0.001 0.000 0.316 551 V C 0.708 176.736 176.094 -0.109 0.000 1.077 551 V CA -0.443 61.834 62.300 -0.037 0.000 0.977 551 V CB 1.978 33.767 31.823 -0.057 0.000 1.039 551 V HN 0.899 nan 8.190 nan 0.000 0.441 552 E N 2.055 122.145 120.200 -0.182 0.000 2.132 552 E HA 0.221 4.572 4.350 0.001 0.000 0.193 552 E C 0.927 177.273 176.600 -0.423 0.000 0.951 552 E CA 1.048 57.167 56.400 -0.470 0.000 0.843 552 E CB 0.441 29.928 29.700 -0.355 0.000 0.807 552 E HN 1.722 nan 8.360 nan 0.000 0.467 553 S N 0.000 115.566 115.700 -0.223 0.000 2.498 553 S HA 0.000 4.471 4.470 0.001 0.000 0.327 553 S CA 0.000 58.108 58.200 -0.153 0.000 1.107 553 S CB 0.000 63.121 63.200 -0.132 0.000 0.593 553 S HN 0.000 nan 8.310 nan 0.000 0.517