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 1euh_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKQYKNYVNG EWKLSENEIK IYEPASGAEL GSVPAMSTEE VDYVYASAKK DATA SEQUENCE AQPAWRALSY IERAAYLHKV ADILMRDKEK IGAILSKEVA KGYKSAVSEV DATA SEQUENCE VRTAEIINYA AEEGLRMEGE VLEGGSFEAA SKKKIAVVRR EPVGLVLAIS DATA SEQUENCE PFNYPVNLAG SKIAPALIAG NVIAFKPPTQ GSISGLLLAE AFAEAGLPAG DATA SEQUENCE VFNTITGRGS EIGDYIVEHQ AVNFINFTGS TGIGERIGKM AGMRPIMLEL DATA SEQUENCE GGKDSAIVLE DADLELTAKN IIAGAFGYSG QRCTAVKRVL VMESVADELV DATA SEQUENCE EKIREKVLAL TIGNPEDDAD ITPLIDTKSA DYVEGLINDA NDKGATALTE DATA SEQUENCE IKREGNLICP ILFDKVTTDM RLAWEEPFGP VLPIIRVTSV EEAIEISNKS DATA SEQUENCE EYGLQASIFT NDFPRAFGIA EQLEVGTVHI NNKTQRGTDN FPFLGAKKSG DATA SEQUENCE AGIQGVKYSI EAMTTVKSVV FDIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.668 174.700 -0.054 0.000 1.109 2 T CA 0.000 62.083 62.100 -0.028 0.000 1.349 2 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 3 K N 1.601 121.966 120.400 -0.058 0.000 2.150 3 K HA 0.242 4.561 4.320 -0.001 0.000 0.261 3 K C -0.190 176.310 176.600 -0.167 0.000 1.127 3 K CA -0.255 55.954 56.287 -0.129 0.000 0.989 3 K CB -0.092 32.360 32.500 -0.080 0.000 1.475 3 K HN 0.479 nan 8.250 nan 0.000 0.391 4 Q N 3.025 122.719 119.800 -0.177 0.000 2.323 4 Q HA 0.104 4.443 4.340 -0.001 0.000 0.257 4 Q C -0.914 174.955 176.000 -0.218 0.000 1.022 4 Q CA -0.236 55.499 55.803 -0.114 0.000 0.919 4 Q CB 0.520 29.221 28.738 -0.061 0.000 1.220 4 Q HN 0.388 nan 8.270 nan 0.000 0.427 5 Y N 1.429 121.718 120.300 -0.019 0.000 2.300 5 Y HA 0.283 4.832 4.550 -0.001 0.000 0.328 5 Y C 0.397 176.323 175.900 0.043 0.000 1.270 5 Y CA -0.128 57.968 58.100 -0.008 0.000 1.352 5 Y CB 0.976 39.440 38.460 0.006 0.000 1.286 5 Y HN 0.341 nan 8.280 nan 0.000 0.536 6 K N 1.294 121.842 120.400 0.247 0.000 2.385 6 K HA 0.340 4.659 4.320 -0.001 0.000 0.248 6 K C -1.046 175.848 176.600 0.491 0.000 0.955 6 K CA -1.183 55.290 56.287 0.311 0.000 0.816 6 K CB 1.506 34.200 32.500 0.323 0.000 1.250 6 K HN 0.549 nan 8.250 nan 0.000 0.434 7 N N 1.070 119.981 118.700 0.351 0.000 2.513 7 N HA 0.082 4.821 4.740 -0.001 0.000 0.274 7 N C -1.179 174.491 175.510 0.267 0.000 1.189 7 N CA -0.032 53.185 53.050 0.278 0.000 0.975 7 N CB 0.576 39.120 38.487 0.095 0.000 1.157 7 N HN 0.434 nan 8.380 nan 0.000 0.465 8 Y N 1.755 121.998 120.300 -0.095 0.000 2.434 8 Y HA 0.350 4.899 4.550 -0.001 0.000 0.341 8 Y C -0.469 175.240 175.900 -0.320 0.000 0.965 8 Y CA -0.631 57.170 58.100 -0.498 0.000 1.205 8 Y CB 0.431 38.470 38.460 -0.702 0.000 1.121 8 Y HN 0.121 nan 8.280 nan 0.000 0.507 9 V N 6.434 126.010 119.914 -0.563 0.000 2.525 9 V HA 0.431 4.550 4.120 -0.001 0.000 0.299 9 V C -0.396 175.437 176.094 -0.435 0.000 1.034 9 V CA -0.711 61.349 62.300 -0.400 0.000 0.863 9 V CB 1.389 33.132 31.823 -0.133 0.000 0.999 9 V HN 0.879 nan 8.190 nan 0.000 0.423 10 N N 4.728 123.161 118.700 -0.446 0.000 2.725 10 N HA -0.144 4.596 4.740 -0.001 0.000 0.251 10 N C 1.029 176.305 175.510 -0.390 0.000 1.031 10 N CA 1.938 54.780 53.050 -0.348 0.000 0.720 10 N CB -1.135 37.219 38.487 -0.221 0.000 0.930 10 N HN 2.321 nan 8.380 nan 0.000 0.543 11 G N -1.259 107.128 108.800 -0.689 0.000 2.168 11 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.263 11 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.263 11 G C -0.186 174.385 174.900 -0.549 0.000 0.977 11 G CA 0.830 45.587 45.100 -0.572 0.000 0.659 11 G HN 0.656 nan 8.290 nan 0.000 0.533 12 E N -1.617 118.166 120.200 -0.695 0.000 2.343 12 E HA 0.521 4.870 4.350 -0.001 0.000 0.270 12 E C -0.943 175.431 176.600 -0.377 0.000 0.895 12 E CA -1.115 55.078 56.400 -0.343 0.000 0.767 12 E CB 1.230 30.854 29.700 -0.125 0.000 1.248 12 E HN 0.251 nan 8.360 nan 0.000 0.440 13 W N 1.988 123.336 121.300 0.080 0.000 2.331 13 W HA 0.324 4.983 4.660 -0.001 0.000 0.306 13 W C 0.049 176.601 176.519 0.054 0.000 1.162 13 W CA -0.424 56.999 57.345 0.131 0.000 1.232 13 W CB 0.847 30.406 29.460 0.166 0.000 1.235 13 W HN 0.058 nan 8.180 nan 0.000 0.479 14 K N 3.941 124.491 120.400 0.249 0.000 2.324 14 K HA 0.565 4.884 4.320 -0.001 0.000 0.253 14 K C -0.664 176.012 176.600 0.127 0.000 0.932 14 K CA -0.907 55.459 56.287 0.132 0.000 0.799 14 K CB 2.140 34.666 32.500 0.043 0.000 1.154 14 K HN 0.311 nan 8.250 nan 0.000 0.425 15 L N 0.925 122.197 121.223 0.082 0.000 2.387 15 L HA 0.421 4.760 4.340 -0.001 0.000 0.266 15 L C 0.144 177.030 176.870 0.027 0.000 1.059 15 L CA -0.443 54.432 54.840 0.059 0.000 0.801 15 L CB 1.848 43.930 42.059 0.039 0.000 1.223 15 L HN 0.613 nan 8.230 nan 0.000 0.456 16 S N -0.798 114.913 115.700 0.018 0.000 2.704 16 S HA 0.168 4.637 4.470 -0.001 0.000 0.305 16 S C 0.697 175.293 174.600 -0.006 0.000 1.107 16 S CA -0.654 57.545 58.200 -0.002 0.000 0.993 16 S CB 1.867 65.064 63.200 -0.005 0.000 1.110 16 S HN 0.675 nan 8.310 nan 0.000 0.534 17 E N 0.790 120.981 120.200 -0.015 0.000 2.077 17 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 17 E C -0.101 176.493 176.600 -0.009 0.000 0.989 17 E CA 1.032 57.423 56.400 -0.015 0.000 0.800 17 E CB 0.130 29.817 29.700 -0.021 0.000 0.746 17 E HN 0.429 nan 8.360 nan 0.000 0.452 18 N N 0.476 119.171 118.700 -0.009 0.000 2.404 18 N HA 0.185 4.924 4.740 -0.001 0.000 0.297 18 N C -0.744 174.767 175.510 0.003 0.000 1.163 18 N CA -0.301 52.747 53.050 -0.003 0.000 0.864 18 N CB 1.736 40.219 38.487 -0.006 0.000 1.247 18 N HN 0.192 nan 8.380 nan 0.000 0.510 19 E N -0.352 119.853 120.200 0.008 0.000 2.445 19 E HA 0.671 5.020 4.350 -0.001 0.000 0.273 19 E C -1.112 175.498 176.600 0.016 0.000 0.961 19 E CA -0.807 55.601 56.400 0.014 0.000 0.807 19 E CB 1.631 31.341 29.700 0.017 0.000 1.362 19 E HN 0.365 nan 8.360 nan 0.000 0.453 20 I N 0.923 121.502 120.570 0.016 0.000 2.468 20 I HA 0.312 4.481 4.170 -0.001 0.000 0.285 20 I C -0.629 175.485 176.117 -0.006 0.000 1.039 20 I CA -0.960 60.350 61.300 0.017 0.000 1.074 20 I CB 1.858 39.868 38.000 0.016 0.000 1.228 20 I HN 0.325 nan 8.210 nan 0.000 0.436 21 K N 6.487 126.877 120.400 -0.017 0.000 2.298 21 K HA 0.566 4.885 4.320 -0.001 0.000 0.280 21 K C -0.704 175.744 176.600 -0.253 0.000 1.032 21 K CA -0.211 55.985 56.287 -0.151 0.000 0.958 21 K CB 1.392 33.794 32.500 -0.163 0.000 0.978 21 K HN 0.472 nan 8.250 nan 0.000 0.472 22 I N 3.542 123.896 120.570 -0.360 0.000 2.404 22 I HA 0.282 4.451 4.170 -0.001 0.000 0.293 22 I C -0.812 175.028 176.117 -0.462 0.000 0.992 22 I CA -0.932 60.211 61.300 -0.261 0.000 1.149 22 I CB 0.888 38.823 38.000 -0.108 0.000 1.315 22 I HN 0.459 nan 8.210 nan 0.000 0.446 23 Y N 3.013 123.328 120.300 0.025 0.000 2.549 23 Y HA 0.367 4.916 4.550 -0.001 0.000 0.339 23 Y C 0.089 176.005 175.900 0.027 0.000 1.053 23 Y CA -1.032 57.084 58.100 0.026 0.000 1.105 23 Y CB 1.095 39.568 38.460 0.021 0.000 1.258 23 Y HN 0.440 nan 8.280 nan 0.000 0.478 24 E N 3.408 123.718 120.200 0.183 0.000 2.299 24 E HA 0.072 4.422 4.350 -0.001 0.000 0.272 24 E C -1.903 174.767 176.600 0.117 0.000 1.043 24 E CA -1.459 55.014 56.400 0.121 0.000 0.895 24 E CB 0.708 30.468 29.700 0.101 0.000 1.011 24 E HN 0.424 nan 8.360 nan 0.000 0.432 25 P HA -0.166 nan 4.420 nan 0.000 0.218 25 P C 0.743 178.080 177.300 0.061 0.000 1.149 25 P CA 1.015 64.157 63.100 0.070 0.000 0.817 25 P CB 0.301 32.038 31.700 0.062 0.000 0.785 26 A N -0.989 121.873 122.820 0.070 0.000 2.218 26 A HA 0.068 4.388 4.320 -0.001 0.000 0.209 26 A C 1.945 179.561 177.584 0.054 0.000 1.168 26 A CA 1.482 53.556 52.037 0.061 0.000 0.804 26 A CB -0.626 18.416 19.000 0.070 0.000 0.834 26 A HN 0.312 nan 8.150 nan 0.000 0.482 27 S N -4.187 111.549 115.700 0.060 0.000 2.784 27 S HA 0.422 4.891 4.470 -0.001 0.000 0.266 27 S C 1.400 176.033 174.600 0.055 0.000 1.079 27 S CA 1.173 59.406 58.200 0.054 0.000 0.989 27 S CB 0.013 63.249 63.200 0.060 0.000 0.926 27 S HN 1.815 nan 8.310 nan 0.000 0.497 28 G N 1.640 110.486 108.800 0.078 0.000 2.175 28 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.244 28 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.244 28 G C 0.364 175.362 174.900 0.163 0.000 0.982 28 G CA 0.024 45.168 45.100 0.073 0.000 0.641 28 G HN 1.477 nan 8.290 nan 0.000 0.527 29 A N 0.306 123.222 122.820 0.161 0.000 2.462 29 A HA 0.535 4.854 4.320 -0.001 0.000 0.243 29 A C 0.573 178.305 177.584 0.247 0.000 1.076 29 A CA 0.707 52.851 52.037 0.178 0.000 0.773 29 A CB 0.287 19.351 19.000 0.107 0.000 1.010 29 A HN 0.650 nan 8.150 nan 0.000 0.493 30 E N 1.365 121.704 120.200 0.232 0.000 2.324 30 E HA 0.160 4.509 4.350 -0.001 0.000 0.271 30 E C 0.277 176.853 176.600 -0.040 0.000 1.028 30 E CA -0.354 56.039 56.400 -0.011 0.000 0.890 30 E CB 0.481 30.163 29.700 -0.030 0.000 1.004 30 E HN 0.614 nan 8.360 nan 0.000 0.431 31 L N 4.437 125.598 121.223 -0.102 0.000 2.354 31 L HA 0.360 4.699 4.340 -0.001 0.000 0.212 31 L C 0.632 177.516 176.870 0.024 0.000 1.091 31 L CA 1.604 56.434 54.840 -0.018 0.000 0.828 31 L CB 0.311 42.360 42.059 -0.016 0.000 0.973 31 L HN 0.752 nan 8.230 nan 0.000 0.461 32 G N -1.528 107.249 108.800 -0.037 0.000 2.350 32 G HA2 0.349 4.308 3.960 -0.001 0.000 0.276 32 G HA3 0.349 4.308 3.960 -0.001 0.000 0.276 32 G C -1.492 173.413 174.900 0.009 0.000 1.313 32 G CA -0.103 45.034 45.100 0.062 0.000 0.903 32 G HN 0.469 nan 8.290 nan 0.000 0.490 33 S N -1.661 114.108 115.700 0.116 0.000 2.595 33 S HA 0.896 5.366 4.470 -0.001 0.000 0.281 33 S C -0.497 174.194 174.600 0.151 0.000 1.117 33 S CA 0.022 58.261 58.200 0.065 0.000 0.873 33 S CB 1.610 64.821 63.200 0.019 0.000 1.108 33 S HN 2.290 nan 8.310 nan 0.000 0.477 34 V N -2.297 117.666 119.914 0.082 0.000 2.914 34 V HA 0.812 4.931 4.120 -0.001 0.000 0.314 34 V C -3.278 172.851 176.094 0.058 0.000 1.084 34 V CA -2.977 59.379 62.300 0.092 0.000 0.963 34 V CB 1.122 32.968 31.823 0.039 0.000 1.025 34 V HN 0.725 nan 8.190 nan 0.000 0.432 35 P HA 0.332 nan 4.420 nan 0.000 0.268 35 P C -0.485 176.823 177.300 0.013 0.000 1.205 35 P CA 0.276 63.398 63.100 0.037 0.000 0.771 35 P CB 0.741 32.468 31.700 0.046 0.000 0.858 36 A N 4.693 127.516 122.820 0.004 0.000 2.880 36 A HA 0.339 4.658 4.320 -0.001 0.000 0.328 36 A C 0.375 177.947 177.584 -0.021 0.000 1.440 36 A CA -0.521 51.512 52.037 -0.007 0.000 1.068 36 A CB -0.794 18.204 19.000 -0.004 0.000 1.163 36 A HN 0.472 nan 8.150 nan 0.000 0.510 37 M N 1.802 121.384 119.600 -0.029 0.000 2.252 37 M HA 0.076 4.556 4.480 -0.001 0.000 0.329 37 M C 1.079 177.341 176.300 -0.064 0.000 1.101 37 M CA 0.412 55.685 55.300 -0.046 0.000 1.117 37 M CB 0.555 33.121 32.600 -0.057 0.000 1.563 37 M HN 0.777 nan 8.290 nan 0.000 0.445 38 S N 0.134 115.786 115.700 -0.078 0.000 2.713 38 S HA 0.326 4.796 4.470 -0.001 0.000 0.283 38 S C 1.121 175.623 174.600 -0.162 0.000 1.161 38 S CA -0.263 57.871 58.200 -0.111 0.000 0.999 38 S CB 1.238 64.381 63.200 -0.094 0.000 1.039 38 S HN 0.809 nan 8.310 nan 0.000 0.548 39 T N -1.091 113.297 114.554 -0.276 0.000 2.867 39 T HA -0.107 4.242 4.350 -0.001 0.000 0.268 39 T C 1.339 175.910 174.700 -0.215 0.000 1.057 39 T CA 1.136 62.934 62.100 -0.504 0.000 1.136 39 T CB -0.634 67.618 68.868 -1.026 0.000 0.874 39 T HN 0.739 nan 8.240 nan 0.000 0.466 40 E N 1.816 121.941 120.200 -0.125 0.000 2.152 40 E HA -0.094 4.256 4.350 -0.001 0.000 0.192 40 E C 1.944 178.548 176.600 0.006 0.000 0.983 40 E CA 0.906 57.292 56.400 -0.022 0.000 0.818 40 E CB -0.377 29.305 29.700 -0.030 0.000 0.758 40 E HN 0.693 nan 8.360 nan 0.000 0.467 41 E N 0.843 121.021 120.200 -0.036 0.000 2.208 41 E HA -0.050 4.299 4.350 -0.001 0.000 0.193 41 E C 2.164 178.741 176.600 -0.039 0.000 0.988 41 E CA 0.622 57.011 56.400 -0.018 0.000 0.828 41 E CB 0.181 29.854 29.700 -0.046 0.000 0.763 41 E HN 0.030 nan 8.360 nan 0.000 0.478 42 V N 1.756 121.612 119.914 -0.097 0.000 2.453 42 V HA -0.204 3.915 4.120 -0.001 0.000 0.247 42 V C 1.604 177.504 176.094 -0.323 0.000 1.048 42 V CA 1.635 63.779 62.300 -0.260 0.000 1.049 42 V CB -0.303 31.427 31.823 -0.154 0.000 0.672 42 V HN 0.188 nan 8.190 nan 0.000 0.457 43 D N -0.903 119.493 120.400 -0.006 0.000 2.144 43 D HA -0.208 4.431 4.640 -0.001 0.000 0.199 43 D C 1.892 178.235 176.300 0.071 0.000 0.984 43 D CA 1.517 55.595 54.000 0.129 0.000 0.834 43 D CB -0.192 40.762 40.800 0.256 0.000 0.955 43 D HN 0.600 nan 8.370 nan 0.000 0.465 44 Y N 1.131 121.398 120.300 -0.056 0.000 2.200 44 Y HA -0.200 4.349 4.550 -0.001 0.000 0.290 44 Y C 2.266 178.110 175.900 -0.092 0.000 1.137 44 Y CA 0.989 59.054 58.100 -0.059 0.000 1.163 44 Y CB -0.066 38.352 38.460 -0.071 0.000 0.988 44 Y HN -0.231 nan 8.280 nan 0.000 0.518 45 V N -0.340 119.456 119.914 -0.195 0.000 2.287 45 V HA -0.345 3.774 4.120 -0.001 0.000 0.248 45 V C 2.034 178.017 176.094 -0.185 0.000 1.053 45 V CA 2.078 64.215 62.300 -0.271 0.000 1.027 45 V CB -0.951 30.701 31.823 -0.285 0.000 0.646 45 V HN 0.432 nan 8.190 nan 0.000 0.447 46 Y N 0.535 120.691 120.300 -0.240 0.000 2.181 46 Y HA -0.115 4.434 4.550 -0.001 0.000 0.288 46 Y C 2.552 178.327 175.900 -0.209 0.000 1.146 46 Y CA 0.719 58.667 58.100 -0.253 0.000 1.164 46 Y CB -1.419 36.802 38.460 -0.398 0.000 0.982 46 Y HN 0.221 nan 8.280 nan 0.000 0.515 47 A N -0.709 122.087 122.820 -0.040 0.000 1.902 47 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 47 A C 2.531 180.002 177.584 -0.189 0.000 1.181 47 A CA 1.983 53.967 52.037 -0.087 0.000 0.623 47 A CB -0.920 18.034 19.000 -0.076 0.000 0.818 47 A HN 0.385 nan 8.150 nan 0.000 0.443 48 S N -0.184 115.303 115.700 -0.355 0.000 2.368 48 S HA -0.004 4.466 4.470 -0.001 0.000 0.224 48 S C 2.302 176.770 174.600 -0.220 0.000 1.029 48 S CA 1.141 59.121 58.200 -0.368 0.000 0.988 48 S CB -0.426 62.445 63.200 -0.548 0.000 0.838 48 S HN 0.788 nan 8.310 nan 0.000 0.462 49 A N 2.258 124.972 122.820 -0.177 0.000 1.855 49 A HA -0.084 4.236 4.320 -0.001 0.000 0.215 49 A C 2.052 179.579 177.584 -0.094 0.000 1.191 49 A CA 1.142 53.097 52.037 -0.136 0.000 0.613 49 A CB -0.400 18.536 19.000 -0.107 0.000 0.829 49 A HN 0.299 nan 8.150 nan 0.000 0.442 50 K N -0.116 120.238 120.400 -0.076 0.000 2.103 50 K HA -0.189 4.130 4.320 -0.001 0.000 0.207 50 K C 2.018 178.597 176.600 -0.035 0.000 1.048 50 K CA 1.707 57.966 56.287 -0.048 0.000 0.930 50 K CB -0.242 32.236 32.500 -0.037 0.000 0.716 50 K HN 0.532 nan 8.250 nan 0.000 0.444 51 K N 0.599 120.967 120.400 -0.053 0.000 2.097 51 K HA -0.042 4.277 4.320 -0.001 0.000 0.205 51 K C 1.889 178.472 176.600 -0.027 0.000 1.050 51 K CA 1.050 57.313 56.287 -0.040 0.000 0.938 51 K CB 0.030 32.493 32.500 -0.061 0.000 0.718 51 K HN 0.115 nan 8.250 nan 0.000 0.442 52 A N 0.393 123.187 122.820 -0.045 0.000 2.132 52 A HA -0.057 4.262 4.320 -0.001 0.000 0.213 52 A C 1.940 179.549 177.584 0.042 0.000 1.154 52 A CA 0.360 52.385 52.037 -0.020 0.000 0.753 52 A CB -0.236 18.716 19.000 -0.080 0.000 0.826 52 A HN 0.305 nan 8.150 nan 0.000 0.469 53 Q N 0.409 120.230 119.800 0.034 0.000 2.061 53 Q HA -0.154 4.185 4.340 -0.001 0.000 0.204 53 Q C -0.724 175.354 176.000 0.128 0.000 0.984 53 Q CA 2.280 58.142 55.803 0.099 0.000 0.846 53 Q CB -1.157 27.614 28.738 0.054 0.000 0.902 53 Q HN 0.427 nan 8.270 nan 0.000 0.421 54 P HA -0.117 nan 4.420 nan 0.000 0.215 54 P C 0.826 178.165 177.300 0.065 0.000 1.153 54 P CA 2.204 65.337 63.100 0.054 0.000 0.853 54 P CB -0.323 31.396 31.700 0.032 0.000 0.788 55 A N -1.460 121.414 122.820 0.090 0.000 2.015 55 A HA -0.165 4.154 4.320 -0.001 0.000 0.219 55 A C 2.165 179.843 177.584 0.158 0.000 1.163 55 A CA 0.887 52.983 52.037 0.099 0.000 0.646 55 A CB -1.770 17.290 19.000 0.100 0.000 0.806 55 A HN 0.328 nan 8.150 nan 0.000 0.448 56 W N 0.623 121.912 121.300 -0.019 0.000 2.409 56 W HA -0.102 4.558 4.660 -0.001 0.000 0.299 56 W C 2.265 178.758 176.519 -0.043 0.000 1.203 56 W CA 1.286 58.620 57.345 -0.019 0.000 1.298 56 W CB -0.174 29.271 29.460 -0.025 0.000 1.127 56 W HN 0.372 nan 8.180 nan 0.000 0.528 57 R N 0.924 121.416 120.500 -0.013 0.000 2.115 57 R HA -0.130 4.209 4.340 -0.001 0.000 0.230 57 R C 2.259 178.435 176.300 -0.206 0.000 1.111 57 R CA 1.619 57.625 56.100 -0.157 0.000 0.976 57 R CB -0.604 29.673 30.300 -0.039 0.000 0.870 57 R HN 0.101 nan 8.270 nan 0.000 0.445 58 A N 1.295 124.046 122.820 -0.116 0.000 2.015 58 A HA 0.026 4.346 4.320 -0.001 0.000 0.219 58 A C 1.155 178.652 177.584 -0.146 0.000 1.163 58 A CA 0.518 52.494 52.037 -0.102 0.000 0.646 58 A CB -0.292 18.685 19.000 -0.038 0.000 0.806 58 A HN 0.242 nan 8.150 nan 0.000 0.448 59 L N 0.761 121.863 121.223 -0.203 0.000 2.476 59 L HA 0.150 4.490 4.340 -0.001 0.000 0.264 59 L C 1.220 177.914 176.870 -0.293 0.000 1.224 59 L CA -0.222 54.486 54.840 -0.219 0.000 0.821 59 L CB 0.497 42.397 42.059 -0.265 0.000 1.101 59 L HN 0.440 nan 8.230 nan 0.000 0.488 60 S N -0.402 115.168 115.700 -0.216 0.000 2.614 60 S HA 0.102 4.571 4.470 -0.001 0.000 0.265 60 S C 0.815 175.262 174.600 -0.256 0.000 1.303 60 S CA -0.405 57.680 58.200 -0.191 0.000 1.000 60 S CB 0.421 63.573 63.200 -0.080 0.000 0.935 60 S HN 0.425 nan 8.310 nan 0.000 0.551 61 Y N 0.397 120.620 120.300 -0.128 0.000 2.181 61 Y HA -0.047 4.503 4.550 -0.001 0.000 0.288 61 Y C 2.221 178.055 175.900 -0.111 0.000 1.146 61 Y CA 1.408 59.431 58.100 -0.128 0.000 1.164 61 Y CB -0.391 38.014 38.460 -0.092 0.000 0.982 61 Y HN 0.708 nan 8.280 nan 0.000 0.515 62 I N -0.022 120.589 120.570 0.067 0.000 2.361 62 I HA -0.307 3.863 4.170 -0.001 0.000 0.251 62 I C 1.917 178.016 176.117 -0.030 0.000 1.133 62 I CA 1.567 62.880 61.300 0.022 0.000 1.413 62 I CB -0.108 37.900 38.000 0.014 0.000 1.073 62 I HN 0.317 nan 8.210 nan 0.000 0.424 63 E N 0.324 120.474 120.200 -0.082 0.000 2.072 63 E HA -0.220 4.129 4.350 -0.001 0.000 0.191 63 E C 2.293 178.832 176.600 -0.102 0.000 0.985 63 E CA 0.992 57.312 56.400 -0.133 0.000 0.801 63 E CB -0.051 29.564 29.700 -0.141 0.000 0.750 63 E HN 0.476 nan 8.360 nan 0.000 0.452 64 R N 0.280 120.697 120.500 -0.138 0.000 2.115 64 R HA -0.055 4.284 4.340 -0.001 0.000 0.230 64 R C 2.301 178.654 176.300 0.088 0.000 1.111 64 R CA 0.964 57.017 56.100 -0.078 0.000 0.976 64 R CB -0.189 29.873 30.300 -0.397 0.000 0.870 64 R HN 0.094 nan 8.270 nan 0.000 0.445 65 A N 1.215 124.039 122.820 0.007 0.000 1.930 65 A HA -0.052 4.267 4.320 -0.001 0.000 0.217 65 A C 2.352 179.908 177.584 -0.047 0.000 1.175 65 A CA 1.474 53.477 52.037 -0.057 0.000 0.627 65 A CB -0.469 18.513 19.000 -0.030 0.000 0.815 65 A HN 0.367 nan 8.150 nan 0.000 0.443 66 A N -1.281 121.559 122.820 0.033 0.000 1.902 66 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 66 A C 2.094 179.711 177.584 0.054 0.000 1.181 66 A CA 1.492 53.557 52.037 0.047 0.000 0.623 66 A CB -0.860 18.091 19.000 -0.082 0.000 0.818 66 A HN 0.632 nan 8.150 nan 0.000 0.443 67 Y N -0.035 120.312 120.300 0.077 0.000 2.145 67 Y HA -0.196 4.354 4.550 -0.001 0.000 0.286 67 Y C 2.307 178.218 175.900 0.018 0.000 1.145 67 Y CA 1.311 59.469 58.100 0.096 0.000 1.148 67 Y CB -0.232 38.374 38.460 0.243 0.000 0.981 67 Y HN 0.193 nan 8.280 nan 0.000 0.507 68 L N -1.151 120.168 121.223 0.159 0.000 2.046 68 L HA -0.269 4.070 4.340 -0.001 0.000 0.208 68 L C 2.348 179.170 176.870 -0.081 0.000 1.077 68 L CA 1.061 55.890 54.840 -0.018 0.000 0.747 68 L CB -0.700 41.325 42.059 -0.056 0.000 0.896 68 L HN 0.380 nan 8.230 nan 0.000 0.432 69 H N -0.024 119.052 119.070 0.011 0.000 2.387 69 H HA -0.173 4.382 4.556 -0.001 0.000 0.299 69 H C 2.197 177.500 175.328 -0.041 0.000 1.090 69 H CA 1.410 57.446 56.048 -0.020 0.000 1.332 69 H CB 0.021 29.773 29.762 -0.018 0.000 1.386 69 H HN 0.106 nan 8.280 nan 0.000 0.516 70 K N 0.988 121.443 120.400 0.092 0.000 2.057 70 K HA -0.065 4.255 4.320 -0.001 0.000 0.207 70 K C 2.200 178.766 176.600 -0.057 0.000 1.049 70 K CA 0.831 57.135 56.287 0.029 0.000 0.931 70 K CB -0.551 31.984 32.500 0.059 0.000 0.714 70 K HN 0.023 nan 8.250 nan 0.000 0.440 71 V N 0.885 120.710 119.914 -0.148 0.000 2.295 71 V HA -0.246 3.873 4.120 -0.001 0.000 0.246 71 V C 2.350 178.293 176.094 -0.251 0.000 1.049 71 V CA 2.031 64.121 62.300 -0.349 0.000 1.024 71 V CB -0.961 30.419 31.823 -0.739 0.000 0.648 71 V HN 0.465 nan 8.190 nan 0.000 0.447 72 A N -0.182 122.543 122.820 -0.157 0.000 1.902 72 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 72 A C 1.982 179.533 177.584 -0.054 0.000 1.181 72 A CA 2.021 54.007 52.037 -0.086 0.000 0.623 72 A CB -0.632 18.360 19.000 -0.012 0.000 0.818 72 A HN 0.540 nan 8.150 nan 0.000 0.443 73 D N 0.046 120.426 120.400 -0.034 0.000 2.117 73 D HA -0.121 4.518 4.640 -0.001 0.000 0.197 73 D C 1.820 178.097 176.300 -0.038 0.000 0.987 73 D CA 1.196 55.181 54.000 -0.026 0.000 0.829 73 D CB -0.334 40.457 40.800 -0.015 0.000 0.961 73 D HN 0.537 nan 8.370 nan 0.000 0.460 74 I N 0.416 120.951 120.570 -0.058 0.000 2.252 74 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 74 I C 2.395 178.478 176.117 -0.057 0.000 1.102 74 I CA 0.607 61.873 61.300 -0.057 0.000 1.385 74 I CB -0.121 37.834 38.000 -0.076 0.000 1.064 74 I HN -0.024 nan 8.210 nan 0.000 0.414 75 L N -0.409 120.767 121.223 -0.079 0.000 2.083 75 L HA -0.232 4.107 4.340 -0.001 0.000 0.209 75 L C 2.644 179.488 176.870 -0.043 0.000 1.083 75 L CA 1.037 55.838 54.840 -0.065 0.000 0.752 75 L CB -0.420 41.590 42.059 -0.081 0.000 0.899 75 L HN 0.309 nan 8.230 nan 0.000 0.433 76 M N -0.813 118.764 119.600 -0.038 0.000 2.175 76 M HA -0.178 4.301 4.480 -0.001 0.000 0.264 76 M C 2.329 178.617 176.300 -0.020 0.000 1.063 76 M CA 1.494 56.778 55.300 -0.027 0.000 1.119 76 M CB -1.132 31.455 32.600 -0.022 0.000 1.377 76 M HN 0.228 nan 8.290 nan 0.000 0.415 77 R N 0.402 120.890 120.500 -0.020 0.000 2.075 77 R HA -0.139 4.200 4.340 -0.001 0.000 0.232 77 R C 0.296 176.590 176.300 -0.010 0.000 1.126 77 R CA 1.490 57.583 56.100 -0.013 0.000 0.963 77 R CB 0.044 30.336 30.300 -0.012 0.000 0.858 77 R HN 0.240 nan 8.270 nan 0.000 0.435 78 D N 0.554 120.945 120.400 -0.014 0.000 2.395 78 D HA -0.019 4.620 4.640 -0.001 0.000 0.226 78 D C 1.039 177.328 176.300 -0.018 0.000 1.146 78 D CA 0.195 54.189 54.000 -0.011 0.000 0.830 78 D CB 0.468 41.263 40.800 -0.009 0.000 0.958 78 D HN 0.458 nan 8.370 nan 0.000 0.501 79 K N 0.516 120.902 120.400 -0.023 0.000 2.152 79 K HA -0.194 4.125 4.320 -0.001 0.000 0.206 79 K C 1.713 178.280 176.600 -0.055 0.000 1.048 79 K CA 1.056 57.320 56.287 -0.038 0.000 0.933 79 K CB 0.116 32.595 32.500 -0.035 0.000 0.721 79 K HN -0.040 nan 8.250 nan 0.000 0.447 80 E N 1.445 121.629 120.200 -0.027 0.000 2.112 80 E HA -0.114 4.235 4.350 -0.001 0.000 0.190 80 E C 2.124 178.711 176.600 -0.023 0.000 0.979 80 E CA 0.848 57.238 56.400 -0.018 0.000 0.814 80 E CB 0.106 29.841 29.700 0.058 0.000 0.762 80 E HN 0.221 nan 8.360 nan 0.000 0.460 81 K N 0.679 121.077 120.400 -0.002 0.000 2.025 81 K HA -0.118 4.201 4.320 -0.001 0.000 0.207 81 K C 2.021 178.613 176.600 -0.013 0.000 1.049 81 K CA 1.408 57.701 56.287 0.009 0.000 0.933 81 K CB -0.259 32.250 32.500 0.015 0.000 0.714 81 K HN 0.264 nan 8.250 nan 0.000 0.438 82 I N 0.353 120.906 120.570 -0.030 0.000 2.233 82 I HA -0.133 4.036 4.170 -0.001 0.000 0.243 82 I C 2.530 178.596 176.117 -0.085 0.000 1.093 82 I CA 1.170 62.449 61.300 -0.036 0.000 1.380 82 I CB -0.627 37.360 38.000 -0.023 0.000 1.067 82 I HN 0.270 nan 8.210 nan 0.000 0.413 83 G N 0.668 109.382 108.800 -0.142 0.000 2.450 83 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.220 83 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.220 83 G C 1.855 176.543 174.900 -0.354 0.000 1.130 83 G CA 0.862 45.812 45.100 -0.250 0.000 0.760 83 G HN 0.483 nan 8.290 nan 0.000 0.557 84 A N 0.702 123.332 122.820 -0.316 0.000 1.902 84 A HA 0.068 4.387 4.320 -0.001 0.000 0.217 84 A C 2.386 179.943 177.584 -0.044 0.000 1.181 84 A CA 1.249 53.173 52.037 -0.187 0.000 0.623 84 A CB -0.290 18.759 19.000 0.082 0.000 0.818 84 A HN 0.385 nan 8.150 nan 0.000 0.443 85 I N -0.937 119.612 120.570 -0.035 0.000 2.286 85 I HA -0.165 4.004 4.170 -0.001 0.000 0.245 85 I C 2.400 178.498 176.117 -0.032 0.000 1.104 85 I CA 0.903 62.197 61.300 -0.010 0.000 1.397 85 I CB -0.252 37.745 38.000 -0.005 0.000 1.072 85 I HN 0.386 nan 8.210 nan 0.000 0.417 86 L N 0.427 121.613 121.223 -0.062 0.000 2.012 86 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 86 L C 2.647 179.485 176.870 -0.053 0.000 1.073 86 L CA 2.044 56.848 54.840 -0.060 0.000 0.748 86 L CB -0.799 41.210 42.059 -0.084 0.000 0.891 86 L HN 0.166 nan 8.230 nan 0.000 0.431 87 S N -0.709 114.942 115.700 -0.082 0.000 2.365 87 S HA -0.281 4.188 4.470 -0.001 0.000 0.225 87 S C 2.100 176.720 174.600 0.033 0.000 1.039 87 S CA 1.961 60.136 58.200 -0.041 0.000 1.033 87 S CB -0.254 62.918 63.200 -0.048 0.000 0.887 87 S HN 0.587 nan 8.310 nan 0.000 0.447 88 K N 0.403 120.828 120.400 0.043 0.000 2.057 88 K HA -0.076 4.244 4.320 -0.001 0.000 0.206 88 K C 2.374 179.010 176.600 0.060 0.000 1.050 88 K CA 1.486 57.811 56.287 0.063 0.000 0.935 88 K CB -0.220 32.318 32.500 0.063 0.000 0.715 88 K HN 0.536 nan 8.250 nan 0.000 0.439 89 E N 0.736 120.960 120.200 0.039 0.000 2.106 89 E HA -0.138 4.212 4.350 -0.001 0.000 0.192 89 E C 1.220 177.871 176.600 0.084 0.000 0.984 89 E CA 1.363 57.789 56.400 0.043 0.000 0.806 89 E CB 0.384 30.089 29.700 0.008 0.000 0.750 89 E HN 0.205 nan 8.360 nan 0.000 0.458 90 V N -3.263 116.715 119.914 0.108 0.000 3.176 90 V HA 0.585 4.704 4.120 -0.001 0.000 0.332 90 V C 0.431 176.673 176.094 0.247 0.000 1.414 90 V CA 0.098 62.519 62.300 0.203 0.000 1.133 90 V CB -0.024 31.960 31.823 0.267 0.000 1.088 90 V HN 0.200 nan 8.190 nan 0.000 0.473 91 A N 0.279 123.199 122.820 0.166 0.000 2.640 91 A HA -0.276 4.043 4.320 -0.001 0.000 0.300 91 A C 0.489 178.221 177.584 0.246 0.000 1.499 91 A CA 1.766 53.907 52.037 0.173 0.000 0.759 91 A CB -1.937 17.154 19.000 0.152 0.000 1.048 91 A HN 0.956 nan 8.150 nan 0.000 0.450 92 K N 0.180 120.664 120.400 0.141 0.000 2.123 92 K HA 0.525 4.844 4.320 -0.001 0.000 0.259 92 K C 0.887 177.492 176.600 0.007 0.000 0.960 92 K CA 0.025 56.312 56.287 0.001 0.000 0.872 92 K CB 0.980 33.255 32.500 -0.375 0.000 1.079 92 K HN 0.843 nan 8.250 nan 0.000 0.440 93 G N 2.381 111.192 108.800 0.019 0.000 2.391 93 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.234 93 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.234 93 G C 0.352 175.286 174.900 0.057 0.000 1.284 93 G CA 0.018 45.153 45.100 0.059 0.000 0.873 93 G HN 0.860 nan 8.290 nan 0.000 0.549 94 Y N 1.681 121.975 120.300 -0.011 0.000 2.053 94 Y HA -0.262 4.287 4.550 -0.001 0.000 0.277 94 Y C 2.853 178.740 175.900 -0.022 0.000 1.159 94 Y CA 2.479 60.571 58.100 -0.013 0.000 1.125 94 Y CB 0.008 38.466 38.460 -0.003 0.000 0.969 94 Y HN 0.579 nan 8.280 nan 0.000 0.492 95 K N -0.822 119.708 120.400 0.217 0.000 2.147 95 K HA -0.182 4.138 4.320 -0.001 0.000 0.205 95 K C 2.497 179.093 176.600 -0.006 0.000 1.049 95 K CA 1.322 57.674 56.287 0.109 0.000 0.936 95 K CB -0.355 32.212 32.500 0.112 0.000 0.722 95 K HN 0.234 nan 8.250 nan 0.000 0.446 96 S N 0.592 116.278 115.700 -0.023 0.000 2.383 96 S HA -0.105 4.364 4.470 -0.001 0.000 0.227 96 S C 2.027 176.553 174.600 -0.124 0.000 1.026 96 S CA 1.104 59.262 58.200 -0.069 0.000 0.981 96 S CB -0.108 63.039 63.200 -0.088 0.000 0.818 96 S HN 0.377 nan 8.310 nan 0.000 0.472 97 A N 0.674 123.395 122.820 -0.165 0.000 1.930 97 A HA 0.027 4.346 4.320 -0.001 0.000 0.217 97 A C 2.278 179.756 177.584 -0.177 0.000 1.175 97 A CA 1.603 53.521 52.037 -0.199 0.000 0.627 97 A CB -0.874 17.985 19.000 -0.236 0.000 0.815 97 A HN 0.442 nan 8.150 nan 0.000 0.443 98 V N -0.089 119.706 119.914 -0.198 0.000 2.427 98 V HA -0.201 3.918 4.120 -0.001 0.000 0.248 98 V C 2.732 178.776 176.094 -0.085 0.000 1.051 98 V CA 2.224 64.433 62.300 -0.151 0.000 1.048 98 V CB -0.760 30.981 31.823 -0.136 0.000 0.666 98 V HN 0.547 nan 8.190 nan 0.000 0.456 99 S N -0.519 115.140 115.700 -0.068 0.000 2.382 99 S HA -0.261 4.209 4.470 -0.001 0.000 0.228 99 S C 1.994 176.569 174.600 -0.042 0.000 1.027 99 S CA 1.765 59.938 58.200 -0.046 0.000 0.991 99 S CB -0.274 62.905 63.200 -0.036 0.000 0.823 99 S HN 0.779 nan 8.310 nan 0.000 0.469 100 E N 0.924 121.098 120.200 -0.043 0.000 2.077 100 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 100 E C 1.834 178.421 176.600 -0.022 0.000 0.989 100 E CA 1.210 57.604 56.400 -0.010 0.000 0.800 100 E CB -0.033 29.669 29.700 0.002 0.000 0.746 100 E HN 0.316 nan 8.360 nan 0.000 0.452 101 V N 0.561 120.450 119.914 -0.041 0.000 2.427 101 V HA -0.216 3.903 4.120 -0.001 0.000 0.248 101 V C 2.413 178.485 176.094 -0.037 0.000 1.051 101 V CA 1.319 63.596 62.300 -0.038 0.000 1.048 101 V CB -0.207 31.586 31.823 -0.049 0.000 0.666 101 V HN 0.211 nan 8.190 nan 0.000 0.456 102 V N 0.062 119.952 119.914 -0.039 0.000 2.343 102 V HA -0.264 3.855 4.120 -0.001 0.000 0.247 102 V C 2.566 178.638 176.094 -0.037 0.000 1.051 102 V CA 2.396 64.675 62.300 -0.035 0.000 1.036 102 V CB -0.765 31.038 31.823 -0.032 0.000 0.654 102 V HN 0.483 nan 8.190 nan 0.000 0.451 103 R N -0.188 120.286 120.500 -0.044 0.000 2.120 103 R HA -0.158 4.182 4.340 -0.001 0.000 0.234 103 R C 2.301 178.570 176.300 -0.051 0.000 1.123 103 R CA 1.977 58.042 56.100 -0.058 0.000 0.975 103 R CB -0.380 29.875 30.300 -0.076 0.000 0.866 103 R HN 0.560 nan 8.270 nan 0.000 0.446 104 T N 0.306 114.837 114.554 -0.038 0.000 2.777 104 T HA -0.088 4.261 4.350 -0.001 0.000 0.266 104 T C 1.806 176.488 174.700 -0.030 0.000 1.040 104 T CA 1.283 63.365 62.100 -0.031 0.000 1.141 104 T CB -0.260 68.596 68.868 -0.020 0.000 0.868 104 T HN 0.437 nan 8.240 nan 0.000 0.444 105 A N 1.654 124.454 122.820 -0.033 0.000 1.902 105 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 105 A C 2.209 179.792 177.584 -0.000 0.000 1.181 105 A CA 1.577 53.597 52.037 -0.029 0.000 0.623 105 A CB -0.532 18.450 19.000 -0.030 0.000 0.818 105 A HN 0.569 nan 8.150 nan 0.000 0.443 106 E N -0.289 119.909 120.200 -0.003 0.000 2.051 106 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 106 E C 1.905 178.531 176.600 0.044 0.000 0.991 106 E CA 1.153 57.563 56.400 0.017 0.000 0.799 106 E CB -0.239 29.449 29.700 -0.021 0.000 0.748 106 E HN 0.536 nan 8.360 nan 0.000 0.449 107 I N 1.142 121.715 120.570 0.006 0.000 2.179 107 I HA -0.262 3.907 4.170 -0.001 0.000 0.242 107 I C 2.440 178.596 176.117 0.064 0.000 1.088 107 I CA 1.342 62.655 61.300 0.021 0.000 1.357 107 I CB -0.763 37.228 38.000 -0.016 0.000 1.051 107 I HN 0.174 nan 8.210 nan 0.000 0.409 108 I N 0.827 121.416 120.570 0.031 0.000 2.163 108 I HA -0.332 3.837 4.170 -0.001 0.000 0.243 108 I C 2.316 178.438 176.117 0.008 0.000 1.085 108 I CA 1.322 62.629 61.300 0.013 0.000 1.347 108 I CB -0.554 37.423 38.000 -0.038 0.000 1.044 108 I HN 0.291 nan 8.210 nan 0.000 0.408 109 N N 0.259 118.994 118.700 0.057 0.000 2.120 109 N HA -0.238 4.502 4.740 -0.001 0.000 0.188 109 N C 1.901 177.486 175.510 0.125 0.000 1.024 109 N CA 1.534 54.660 53.050 0.127 0.000 0.852 109 N CB -0.495 38.109 38.487 0.196 0.000 1.003 109 N HN 0.371 nan 8.380 nan 0.000 0.424 110 Y N 1.543 121.857 120.300 0.024 0.000 2.181 110 Y HA -0.124 4.425 4.550 -0.001 0.000 0.288 110 Y C 2.372 178.270 175.900 -0.003 0.000 1.146 110 Y CA 1.633 59.742 58.100 0.014 0.000 1.164 110 Y CB -0.260 38.198 38.460 -0.003 0.000 0.982 110 Y HN 0.074 nan 8.280 nan 0.000 0.515 111 A N 0.009 122.928 122.820 0.164 0.000 1.930 111 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 111 A C 2.364 179.942 177.584 -0.010 0.000 1.175 111 A CA 1.608 53.696 52.037 0.085 0.000 0.627 111 A CB -1.360 17.690 19.000 0.083 0.000 0.815 111 A HN 0.545 nan 8.150 nan 0.000 0.443 112 A N -0.354 122.421 122.820 -0.074 0.000 1.902 112 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 112 A C 1.948 179.464 177.584 -0.114 0.000 1.181 112 A CA 1.731 53.671 52.037 -0.161 0.000 0.623 112 A CB -0.371 18.329 19.000 -0.501 0.000 0.818 112 A HN 0.439 nan 8.150 nan 0.000 0.443 113 E N -0.674 119.463 120.200 -0.105 0.000 2.216 113 E HA -0.118 4.232 4.350 -0.001 0.000 0.192 113 E C 1.904 178.404 176.600 -0.166 0.000 0.988 113 E CA 1.216 57.556 56.400 -0.101 0.000 0.834 113 E CB -0.172 29.465 29.700 -0.105 0.000 0.772 113 E HN 0.749 nan 8.360 nan 0.000 0.479 114 E N 0.550 120.629 120.200 -0.201 0.000 2.072 114 E HA -0.069 4.280 4.350 -0.001 0.000 0.190 114 E C 2.041 178.570 176.600 -0.118 0.000 0.982 114 E CA 1.352 57.650 56.400 -0.170 0.000 0.803 114 E CB -0.596 29.045 29.700 -0.099 0.000 0.755 114 E HN 0.218 nan 8.360 nan 0.000 0.453 115 G N 0.480 109.234 108.800 -0.077 0.000 2.498 115 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.219 115 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.219 115 G C 1.291 176.096 174.900 -0.158 0.000 1.119 115 G CA 1.036 46.099 45.100 -0.062 0.000 0.766 115 G HN 0.387 nan 8.290 nan 0.000 0.552 116 L N -2.854 118.277 121.223 -0.153 0.000 2.592 116 L HA 0.501 4.840 4.340 -0.001 0.000 0.227 116 L C 1.615 178.313 176.870 -0.287 0.000 1.127 116 L CA 0.281 54.978 54.840 -0.240 0.000 0.884 116 L CB 0.207 42.227 42.059 -0.065 0.000 1.065 116 L HN -0.082 nan 8.230 nan 0.000 0.457 117 R N -0.256 120.105 120.500 -0.233 0.000 2.662 117 R HA 0.387 4.726 4.340 -0.001 0.000 0.396 117 R C -0.308 175.885 176.300 -0.179 0.000 1.096 117 R CA -0.278 55.711 56.100 -0.186 0.000 1.081 117 R CB 0.423 30.643 30.300 -0.133 0.000 1.382 117 R HN 0.196 nan 8.270 nan 0.000 0.580 118 M N 1.964 121.424 119.600 -0.234 0.000 2.974 118 M HA 0.172 4.651 4.480 -0.001 0.000 0.301 118 M C -0.215 175.989 176.300 -0.159 0.000 1.409 118 M CA 0.096 55.293 55.300 -0.172 0.000 1.515 118 M CB -0.340 32.164 32.600 -0.160 0.000 1.163 118 M HN 0.050 nan 8.290 nan 0.000 0.520 119 E N 0.811 120.942 120.200 -0.115 0.000 2.418 119 E HA 0.300 4.649 4.350 -0.001 0.000 0.261 119 E C 0.867 177.434 176.600 -0.055 0.000 1.070 119 E CA -0.006 56.343 56.400 -0.085 0.000 0.931 119 E CB 0.873 30.536 29.700 -0.061 0.000 0.954 119 E HN 0.684 nan 8.360 nan 0.000 0.439 120 G N 1.134 109.912 108.800 -0.037 0.000 2.531 120 G HA2 0.392 4.351 3.960 -0.001 0.000 0.313 120 G HA3 0.392 4.351 3.960 -0.001 0.000 0.313 120 G C -0.772 174.124 174.900 -0.007 0.000 1.238 120 G CA -0.501 44.591 45.100 -0.013 0.000 0.994 120 G HN 0.615 nan 8.290 nan 0.000 0.493 121 E N -1.977 118.224 120.200 0.002 0.000 2.393 121 E HA 0.584 4.934 4.350 -0.001 0.000 0.273 121 E C -1.692 174.911 176.600 0.006 0.000 0.918 121 E CA -0.945 55.456 56.400 0.002 0.000 0.773 121 E CB 2.380 32.080 29.700 0.001 0.000 1.275 121 E HN 0.228 nan 8.360 nan 0.000 0.451 122 V N 2.397 122.311 119.914 0.001 0.000 2.409 122 V HA 0.377 4.496 4.120 -0.001 0.000 0.291 122 V C -0.326 175.758 176.094 -0.018 0.000 1.020 122 V CA -0.703 61.593 62.300 -0.006 0.000 0.848 122 V CB 0.945 32.767 31.823 -0.002 0.000 0.990 122 V HN 0.556 nan 8.190 nan 0.000 0.430 123 L N 3.912 125.116 121.223 -0.031 0.000 2.334 123 L HA 0.673 5.012 4.340 -0.001 0.000 0.273 123 L C -0.059 176.783 176.870 -0.048 0.000 1.013 123 L CA -0.701 54.121 54.840 -0.029 0.000 0.816 123 L CB 1.831 43.876 42.059 -0.024 0.000 1.278 123 L HN 0.516 nan 8.230 nan 0.000 0.431 124 E N 1.288 121.471 120.200 -0.029 0.000 2.175 124 E HA 0.195 4.545 4.350 -0.001 0.000 0.278 124 E C 0.618 177.213 176.600 -0.009 0.000 0.969 124 E CA -0.304 56.076 56.400 -0.032 0.000 0.796 124 E CB 2.147 31.837 29.700 -0.016 0.000 1.104 124 E HN 0.825 nan 8.360 nan 0.000 0.395 125 G N 2.641 111.427 108.800 -0.024 0.000 2.422 125 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.218 125 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.218 125 G C 1.283 176.216 174.900 0.055 0.000 1.140 125 G CA 0.652 45.758 45.100 0.009 0.000 0.775 125 G HN 0.592 nan 8.290 nan 0.000 0.545 126 G N 0.429 109.245 108.800 0.027 0.000 2.535 126 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.218 126 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.218 126 G C 1.881 176.804 174.900 0.038 0.000 1.122 126 G CA 1.138 46.256 45.100 0.029 0.000 0.769 126 G HN 0.407 nan 8.290 nan 0.000 0.549 127 S N -0.431 115.305 115.700 0.059 0.000 2.406 127 S HA 0.048 4.517 4.470 -0.001 0.000 0.228 127 S C 1.709 176.361 174.600 0.087 0.000 1.020 127 S CA 0.421 58.658 58.200 0.061 0.000 0.965 127 S CB -0.175 63.069 63.200 0.074 0.000 0.798 127 S HN 0.441 nan 8.310 nan 0.000 0.488 128 F N 1.871 121.811 119.950 -0.016 0.000 2.383 128 F HA 0.202 4.728 4.527 -0.001 0.000 0.287 128 F C 0.662 176.454 175.800 -0.012 0.000 1.069 128 F CA 0.327 58.319 58.000 -0.013 0.000 1.402 128 F CB 0.549 39.540 39.000 -0.014 0.000 1.116 128 F HN 0.130 nan 8.300 nan 0.000 0.549 129 E N -1.135 119.161 120.200 0.161 0.000 2.352 129 E HA 0.512 4.861 4.350 -0.001 0.000 0.280 129 E C 0.007 176.635 176.600 0.048 0.000 0.930 129 E CA -0.263 56.182 56.400 0.077 0.000 0.765 129 E CB 1.502 31.288 29.700 0.142 0.000 1.219 129 E HN -0.006 nan 8.360 nan 0.000 0.434 130 A N 2.926 125.755 122.820 0.016 0.000 1.908 130 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 130 A C 2.223 179.816 177.584 0.015 0.000 1.181 130 A CA 2.241 54.283 52.037 0.009 0.000 0.627 130 A CB -0.985 18.015 19.000 -0.001 0.000 0.818 130 A HN 0.848 nan 8.150 nan 0.000 0.445 131 A N -1.024 121.808 122.820 0.021 0.000 2.070 131 A HA 0.021 4.341 4.320 -0.001 0.000 0.220 131 A C 1.934 179.529 177.584 0.018 0.000 1.159 131 A CA 1.732 53.781 52.037 0.019 0.000 0.656 131 A CB -0.402 18.611 19.000 0.023 0.000 0.800 131 A HN 0.411 nan 8.150 nan 0.000 0.453 132 S N -0.606 115.109 115.700 0.026 0.000 2.574 132 S HA 0.080 4.549 4.470 -0.001 0.000 0.242 132 S C 1.373 175.974 174.600 0.002 0.000 0.982 132 S CA 0.181 58.390 58.200 0.014 0.000 0.977 132 S CB 0.135 63.350 63.200 0.025 0.000 0.814 132 S HN 0.822 nan 8.310 nan 0.000 0.464 133 K N 1.338 121.739 120.400 0.003 0.000 2.280 133 K HA 0.003 4.323 4.320 -0.001 0.000 0.202 133 K C 1.078 177.665 176.600 -0.023 0.000 1.047 133 K CA 0.986 57.270 56.287 -0.006 0.000 0.942 133 K CB -0.063 32.436 32.500 -0.002 0.000 0.739 133 K HN -0.015 nan 8.250 nan 0.000 0.457 134 K N 1.374 121.759 120.400 -0.025 0.000 2.404 134 K HA 0.090 4.410 4.320 -0.001 0.000 0.194 134 K C 0.041 176.594 176.600 -0.079 0.000 1.023 134 K CA 0.217 56.482 56.287 -0.037 0.000 1.094 134 K CB 0.475 32.968 32.500 -0.013 0.000 0.841 134 K HN 0.195 nan 8.250 nan 0.000 0.523 135 K N 2.037 122.385 120.400 -0.086 0.000 2.211 135 K HA 0.285 4.605 4.320 -0.001 0.000 0.275 135 K C -0.337 176.148 176.600 -0.191 0.000 1.024 135 K CA -0.396 55.808 56.287 -0.137 0.000 0.887 135 K CB 0.519 32.971 32.500 -0.080 0.000 1.084 135 K HN 0.031 nan 8.250 nan 0.000 0.463 136 I N 0.169 120.529 120.570 -0.350 0.000 2.785 136 I HA 0.709 4.878 4.170 -0.001 0.000 0.302 136 I C -1.154 174.761 176.117 -0.337 0.000 1.069 136 I CA -1.094 60.006 61.300 -0.333 0.000 1.045 136 I CB 2.394 40.175 38.000 -0.365 0.000 1.236 136 I HN 0.548 nan 8.210 nan 0.000 0.429 137 A N 4.751 127.465 122.820 -0.177 0.000 2.304 137 A HA 0.699 5.018 4.320 -0.001 0.000 0.314 137 A C -0.765 176.800 177.584 -0.032 0.000 1.187 137 A CA -0.591 51.392 52.037 -0.089 0.000 0.810 137 A CB 1.342 20.309 19.000 -0.055 0.000 1.183 137 A HN 0.562 nan 8.150 nan 0.000 0.487 138 V N 4.144 124.082 119.914 0.040 0.000 2.334 138 V HA 0.272 4.391 4.120 -0.001 0.000 0.267 138 V C -0.224 175.906 176.094 0.061 0.000 1.040 138 V CA -0.259 62.090 62.300 0.081 0.000 0.866 138 V CB 0.978 32.911 31.823 0.182 0.000 1.019 138 V HN 0.601 nan 8.190 nan 0.000 0.468 139 V N 6.757 126.692 119.914 0.036 0.000 2.347 139 V HA 0.566 4.685 4.120 -0.001 0.000 0.280 139 V C 0.154 176.265 176.094 0.028 0.000 1.021 139 V CA -0.674 61.643 62.300 0.029 0.000 0.847 139 V CB 1.218 33.050 31.823 0.016 0.000 0.990 139 V HN 0.815 nan 8.190 nan 0.000 0.444 140 R N 3.363 123.883 120.500 0.034 0.000 2.807 140 R HA 0.636 4.975 4.340 -0.001 0.000 0.276 140 R C -0.479 175.846 176.300 0.041 0.000 0.979 140 R CA -0.961 55.160 56.100 0.036 0.000 0.928 140 R CB 2.547 32.875 30.300 0.047 0.000 1.191 140 R HN 0.597 nan 8.270 nan 0.000 0.471 141 R N 1.341 121.868 120.500 0.045 0.000 2.490 141 R HA 0.215 4.554 4.340 -0.001 0.000 0.278 141 R C -0.290 176.060 176.300 0.084 0.000 1.069 141 R CA -0.045 56.089 56.100 0.056 0.000 1.080 141 R CB 0.861 31.188 30.300 0.044 0.000 1.030 141 R HN 0.562 nan 8.270 nan 0.000 0.491 142 E N 1.931 122.172 120.200 0.069 0.000 2.408 142 E HA 0.340 4.689 4.350 -0.001 0.000 0.275 142 E C -2.544 174.088 176.600 0.053 0.000 0.935 142 E CA -2.056 54.380 56.400 0.060 0.000 0.775 142 E CB 2.786 32.511 29.700 0.043 0.000 1.277 142 E HN 0.349 nan 8.360 nan 0.000 0.455 143 P HA -0.008 nan 4.420 nan 0.000 0.274 143 P C 0.774 178.099 177.300 0.041 0.000 1.237 143 P CA -0.131 62.993 63.100 0.041 0.000 0.793 143 P CB 0.979 32.708 31.700 0.047 0.000 0.977 144 V N -1.799 118.138 119.914 0.039 0.000 3.235 144 V HA 0.358 4.477 4.120 -0.001 0.000 0.259 144 V C 1.137 177.265 176.094 0.056 0.000 1.133 144 V CA 1.443 63.782 62.300 0.063 0.000 1.128 144 V CB -1.066 30.826 31.823 0.114 0.000 0.757 144 V HN 0.878 nan 8.190 nan 0.000 0.469 145 G N 0.816 109.643 108.800 0.045 0.000 2.214 145 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.200 145 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.200 145 G C -0.786 174.126 174.900 0.019 0.000 1.126 145 G CA -0.176 44.943 45.100 0.032 0.000 1.284 145 G HN 0.821 nan 8.290 nan 0.000 0.493 146 L N 1.896 123.113 121.223 -0.011 0.000 2.264 146 L HA 0.781 5.120 4.340 -0.001 0.000 0.289 146 L C -0.058 176.806 176.870 -0.010 0.000 1.044 146 L CA -0.791 54.020 54.840 -0.048 0.000 0.807 146 L CB 1.440 43.415 42.059 -0.141 0.000 1.192 146 L HN 0.572 nan 8.230 nan 0.000 0.425 147 V N 6.337 126.260 119.914 0.015 0.000 2.398 147 V HA 0.367 4.487 4.120 -0.001 0.000 0.286 147 V C -0.283 175.864 176.094 0.088 0.000 1.026 147 V CA -0.661 61.691 62.300 0.086 0.000 0.868 147 V CB 1.486 33.331 31.823 0.036 0.000 0.982 147 V HN 0.696 nan 8.190 nan 0.000 0.443 148 L N 5.635 126.940 121.223 0.137 0.000 2.255 148 L HA 0.792 5.131 4.340 -0.001 0.000 0.289 148 L C 0.300 177.303 176.870 0.222 0.000 1.046 148 L CA -0.074 54.858 54.840 0.154 0.000 0.816 148 L CB 0.646 42.784 42.059 0.131 0.000 1.197 148 L HN 0.729 nan 8.230 nan 0.000 0.427 149 A N 6.798 129.761 122.820 0.238 0.000 2.276 149 A HA 0.770 5.090 4.320 -0.001 0.000 0.316 149 A C -0.602 177.206 177.584 0.375 0.000 1.229 149 A CA -0.431 51.780 52.037 0.290 0.000 0.851 149 A CB 0.302 19.443 19.000 0.236 0.000 1.165 149 A HN 0.708 nan 8.150 nan 0.000 0.513 150 I N 2.967 123.750 120.570 0.356 0.000 2.439 150 I HA 0.252 4.421 4.170 -0.001 0.000 0.283 150 I C 0.453 176.736 176.117 0.277 0.000 1.023 150 I CA -0.315 61.196 61.300 0.352 0.000 1.100 150 I CB 2.002 40.271 38.000 0.449 0.000 1.238 150 I HN 0.705 nan 8.210 nan 0.000 0.445 151 S N 7.282 123.180 115.700 0.330 0.000 2.646 151 S HA 0.655 5.124 4.470 -0.001 0.000 0.276 151 S C -2.546 172.135 174.600 0.136 0.000 1.222 151 S CA -1.244 57.101 58.200 0.241 0.000 1.014 151 S CB 1.502 64.930 63.200 0.379 0.000 0.991 151 S HN 0.359 nan 8.310 nan 0.000 0.533 152 P HA 0.268 nan 4.420 nan 0.000 0.283 152 P C 0.643 177.995 177.300 0.086 0.000 1.271 152 P CA -0.809 62.319 63.100 0.046 0.000 0.841 152 P CB 0.558 32.242 31.700 -0.027 0.000 1.122 153 F N 1.812 121.827 119.950 0.107 0.000 2.234 153 F HA -0.145 4.381 4.527 -0.001 0.000 0.299 153 F C 1.529 177.394 175.800 0.107 0.000 1.087 153 F CA 1.616 59.678 58.000 0.104 0.000 1.340 153 F CB -1.816 37.244 39.000 0.101 0.000 1.031 153 F HN 0.150 nan 8.300 nan 0.000 0.500 154 N N -0.602 117.508 118.700 -0.984 0.000 2.459 154 N HA -0.153 4.586 4.740 -0.001 0.000 0.181 154 N C -0.514 174.468 175.510 -0.880 0.000 1.046 154 N CA 0.962 53.581 53.050 -0.719 0.000 0.904 154 N CB -0.820 37.272 38.487 -0.658 0.000 0.964 154 N HN 0.566 nan 8.380 nan 0.000 0.444 155 Y N -0.415 119.819 120.300 -0.109 0.000 2.640 155 Y HA 0.334 4.883 4.550 -0.001 0.000 0.295 155 Y C -1.899 173.999 175.900 -0.003 0.000 1.023 155 Y CA -1.592 56.465 58.100 -0.070 0.000 1.163 155 Y CB 1.583 39.989 38.460 -0.090 0.000 1.145 155 Y HN -0.040 nan 8.280 nan 0.000 0.609 156 P HA -0.143 nan 4.420 nan 0.000 0.220 156 P C 1.104 178.537 177.300 0.220 0.000 1.148 156 P CA 1.358 64.564 63.100 0.176 0.000 0.803 156 P CB 0.819 32.608 31.700 0.148 0.000 0.782 157 V N 0.213 120.211 119.914 0.140 0.000 2.521 157 V HA -0.051 4.068 4.120 -0.001 0.000 0.239 157 V C 2.697 178.824 176.094 0.055 0.000 1.053 157 V CA 1.440 63.801 62.300 0.101 0.000 1.073 157 V CB -1.518 30.346 31.823 0.068 0.000 0.746 157 V HN 0.133 nan 8.190 nan 0.000 0.476 158 N N 0.294 119.038 118.700 0.075 0.000 2.043 158 N HA -0.187 4.552 4.740 -0.001 0.000 0.193 158 N C 1.359 176.873 175.510 0.007 0.000 1.037 158 N CA 1.202 54.273 53.050 0.034 0.000 0.851 158 N CB -0.025 38.496 38.487 0.057 0.000 1.027 158 N HN 0.246 nan 8.380 nan 0.000 0.422 159 L N 0.530 121.785 121.223 0.053 0.000 2.660 159 L HA 0.179 4.518 4.340 -0.001 0.000 0.238 159 L C 1.299 178.198 176.870 0.049 0.000 1.161 159 L CA 0.279 55.139 54.840 0.034 0.000 0.937 159 L CB -0.463 41.628 42.059 0.054 0.000 1.122 159 L HN 0.240 nan 8.230 nan 0.000 0.435 160 A N -1.300 121.518 122.820 -0.004 0.000 1.969 160 A HA 0.332 4.651 4.320 -0.001 0.000 0.205 160 A C 2.219 179.707 177.584 -0.160 0.000 1.364 160 A CA 0.647 52.587 52.037 -0.163 0.000 0.756 160 A CB -0.843 17.884 19.000 -0.456 0.000 0.988 160 A HN 0.326 nan 8.150 nan 0.000 0.490 161 G N 0.748 109.493 108.800 -0.093 0.000 2.442 161 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.219 161 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.219 161 G C 1.843 176.742 174.900 -0.002 0.000 1.141 161 G CA 1.903 46.988 45.100 -0.024 0.000 0.763 161 G HN 0.887 nan 8.290 nan 0.000 0.554 162 S N 0.066 115.761 115.700 -0.008 0.000 2.469 162 S HA 0.008 4.477 4.470 -0.001 0.000 0.238 162 S C 1.937 176.560 174.600 0.038 0.000 0.998 162 S CA 1.487 59.693 58.200 0.009 0.000 0.957 162 S CB -0.056 63.137 63.200 -0.012 0.000 0.764 162 S HN 0.533 nan 8.310 nan 0.000 0.514 163 K N 0.373 120.792 120.400 0.033 0.000 2.306 163 K HA 0.396 4.715 4.320 -0.001 0.000 0.200 163 K C 1.929 178.547 176.600 0.031 0.000 1.083 163 K CA 0.476 56.794 56.287 0.051 0.000 0.959 163 K CB -0.172 32.380 32.500 0.087 0.000 0.994 163 K HN 0.266 nan 8.250 nan 0.000 0.492 164 I N 1.935 122.509 120.570 0.005 0.000 2.142 164 I HA -0.282 3.887 4.170 -0.001 0.000 0.240 164 I C 2.598 178.758 176.117 0.071 0.000 1.078 164 I CA 1.445 62.751 61.300 0.011 0.000 1.343 164 I CB -0.428 37.524 38.000 -0.079 0.000 1.046 164 I HN 0.140 nan 8.210 nan 0.000 0.405 165 A N 1.175 124.049 122.820 0.089 0.000 1.858 165 A HA -0.118 4.201 4.320 -0.001 0.000 0.216 165 A C 0.115 177.753 177.584 0.091 0.000 1.190 165 A CA 1.822 53.923 52.037 0.106 0.000 0.617 165 A CB -1.992 17.055 19.000 0.078 0.000 0.827 165 A HN 0.266 nan 8.150 nan 0.000 0.443 166 P HA -0.109 nan 4.420 nan 0.000 0.216 166 P C 1.689 179.015 177.300 0.044 0.000 1.150 166 P CA 1.882 65.014 63.100 0.053 0.000 0.837 166 P CB -0.068 31.657 31.700 0.043 0.000 0.786 167 A N -0.674 122.166 122.820 0.034 0.000 1.873 167 A HA -0.131 4.188 4.320 -0.001 0.000 0.215 167 A C 2.190 179.846 177.584 0.120 0.000 1.186 167 A CA 1.298 53.348 52.037 0.021 0.000 0.616 167 A CB -1.573 17.422 19.000 -0.009 0.000 0.823 167 A HN 0.084 nan 8.150 nan 0.000 0.442 168 L N -0.950 120.382 121.223 0.182 0.000 2.046 168 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 168 L C 2.512 179.617 176.870 0.391 0.000 1.077 168 L CA 1.228 56.289 54.840 0.367 0.000 0.747 168 L CB -0.547 41.720 42.059 0.347 0.000 0.896 168 L HN 0.441 nan 8.230 nan 0.000 0.432 169 I N 0.570 121.275 120.570 0.225 0.000 2.264 169 I HA -0.257 3.912 4.170 -0.001 0.000 0.248 169 I C 2.401 178.599 176.117 0.136 0.000 1.111 169 I CA 1.532 62.922 61.300 0.151 0.000 1.382 169 I CB -0.293 37.772 38.000 0.108 0.000 1.060 169 I HN 0.128 nan 8.210 nan 0.000 0.418 170 A N -0.508 122.399 122.820 0.144 0.000 2.167 170 A HA 0.376 4.696 4.320 -0.001 0.000 0.214 170 A C 1.932 179.536 177.584 0.034 0.000 1.151 170 A CA 0.814 52.940 52.037 0.148 0.000 0.735 170 A CB -0.858 18.206 19.000 0.106 0.000 0.802 170 A HN 0.882 nan 8.150 nan 0.000 0.467 171 G N -1.283 107.532 108.800 0.024 0.000 2.184 171 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.206 171 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.206 171 G C -0.089 174.967 174.900 0.259 0.000 0.995 171 G CA -0.048 45.041 45.100 -0.019 0.000 0.651 171 G HN 0.448 nan 8.290 nan 0.000 0.511 172 N N 0.293 119.143 118.700 0.250 0.000 2.483 172 N HA 0.536 5.276 4.740 -0.001 0.000 0.269 172 N C 0.628 176.253 175.510 0.191 0.000 1.209 172 N CA 0.535 53.691 53.050 0.177 0.000 0.969 172 N CB 2.054 40.584 38.487 0.070 0.000 1.173 172 N HN 0.675 nan 8.380 nan 0.000 0.475 173 V N -1.216 118.728 119.914 0.050 0.000 2.834 173 V HA 0.609 4.728 4.120 -0.001 0.000 0.313 173 V C 0.023 176.077 176.094 -0.067 0.000 1.060 173 V CA -0.785 61.461 62.300 -0.090 0.000 0.989 173 V CB 1.739 33.491 31.823 -0.118 0.000 1.041 173 V HN 0.384 nan 8.190 nan 0.000 0.459 174 I N 1.669 122.176 120.570 -0.106 0.000 2.569 174 I HA 0.769 4.938 4.170 -0.001 0.000 0.296 174 I C 0.023 176.055 176.117 -0.142 0.000 1.028 174 I CA -0.603 60.654 61.300 -0.072 0.000 1.082 174 I CB 1.855 39.854 38.000 -0.002 0.000 1.264 174 I HN 0.998 nan 8.210 nan 0.000 0.429 175 A N 6.105 128.896 122.820 -0.048 0.000 2.340 175 A HA 0.589 4.908 4.320 -0.001 0.000 0.297 175 A C -1.283 176.334 177.584 0.054 0.000 1.195 175 A CA -0.408 51.614 52.037 -0.025 0.000 0.769 175 A CB 0.713 19.827 19.000 0.190 0.000 1.163 175 A HN 0.439 nan 8.150 nan 0.000 0.472 176 F N 3.272 123.081 119.950 -0.234 0.000 2.385 176 F HA 0.673 5.199 4.527 -0.001 0.000 0.360 176 F C -0.057 175.718 175.800 -0.041 0.000 1.122 176 F CA -1.397 56.536 58.000 -0.113 0.000 1.090 176 F CB 1.557 40.475 39.000 -0.136 0.000 1.150 176 F HN 0.391 nan 8.300 nan 0.000 0.472 177 K N 9.372 129.663 120.400 -0.181 0.000 2.354 177 K HA 0.478 4.797 4.320 -0.001 0.000 0.257 177 K C -2.967 173.387 176.600 -0.410 0.000 1.062 177 K CA -2.630 53.475 56.287 -0.303 0.000 0.971 177 K CB 0.690 33.174 32.500 -0.027 0.000 1.305 177 K HN 0.289 nan 8.250 nan 0.000 0.449 178 P HA 0.271 nan 4.420 nan 0.000 0.276 178 P C -2.664 174.587 177.300 -0.082 0.000 1.252 178 P CA -1.737 61.144 63.100 -0.366 0.000 0.802 178 P CB 0.336 31.788 31.700 -0.414 0.000 1.035 179 P HA 0.038 nan 4.420 nan 0.000 0.275 179 P C 0.874 178.204 177.300 0.051 0.000 1.228 179 P CA 0.176 63.331 63.100 0.091 0.000 0.786 179 P CB 0.233 32.036 31.700 0.172 0.000 0.927 180 T N 0.455 115.037 114.554 0.046 0.000 2.665 180 T HA -0.201 4.148 4.350 -0.001 0.000 0.268 180 T C 1.032 175.751 174.700 0.031 0.000 1.035 180 T CA 1.618 63.733 62.100 0.024 0.000 1.151 180 T CB -0.506 68.378 68.868 0.026 0.000 0.862 180 T HN 0.445 nan 8.240 nan 0.000 0.438 181 Q N 0.890 120.724 119.800 0.057 0.000 2.534 181 Q HA 0.435 4.774 4.340 -0.001 0.000 0.223 181 Q C 0.572 176.636 176.000 0.106 0.000 1.239 181 Q CA 0.327 56.169 55.803 0.064 0.000 0.936 181 Q CB -0.296 28.471 28.738 0.049 0.000 1.457 181 Q HN 0.468 nan 8.270 nan 0.000 0.547 182 G N 1.142 109.979 108.800 0.062 0.000 2.559 182 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.202 182 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.202 182 G C 0.942 175.857 174.900 0.026 0.000 0.992 182 G CA 0.132 45.273 45.100 0.069 0.000 0.764 182 G HN 0.440 nan 8.290 nan 0.000 0.525 183 S N 0.105 115.795 115.700 -0.017 0.000 2.402 183 S HA 0.102 4.571 4.470 -0.001 0.000 0.229 183 S C 2.327 176.864 174.600 -0.106 0.000 1.021 183 S CA 1.147 59.312 58.200 -0.059 0.000 0.974 183 S CB -0.154 63.011 63.200 -0.059 0.000 0.800 183 S HN 0.489 nan 8.310 nan 0.000 0.484 184 I N 0.943 121.395 120.570 -0.196 0.000 2.202 184 I HA -0.156 4.013 4.170 -0.001 0.000 0.242 184 I C 2.373 178.321 176.117 -0.281 0.000 1.091 184 I CA 0.922 61.944 61.300 -0.464 0.000 1.368 184 I CB -0.402 37.249 38.000 -0.582 0.000 1.058 184 I HN 0.206 nan 8.210 nan 0.000 0.410 185 S N 0.752 116.382 115.700 -0.117 0.000 2.382 185 S HA -0.126 4.344 4.470 -0.001 0.000 0.228 185 S C 2.095 176.757 174.600 0.104 0.000 1.027 185 S CA 1.369 59.561 58.200 -0.012 0.000 0.991 185 S CB -0.663 62.545 63.200 0.015 0.000 0.823 185 S HN 0.650 nan 8.310 nan 0.000 0.469 186 G N 1.505 110.399 108.800 0.156 0.000 2.422 186 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.218 186 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.218 186 G C 1.275 176.410 174.900 0.393 0.000 1.146 186 G CA 0.477 45.809 45.100 0.387 0.000 0.769 186 G HN 0.449 nan 8.290 nan 0.000 0.547 187 L N -0.056 121.288 121.223 0.202 0.000 2.217 187 L HA 0.112 4.451 4.340 -0.001 0.000 0.211 187 L C 2.755 179.802 176.870 0.294 0.000 1.107 187 L CA 0.163 55.173 54.840 0.283 0.000 0.783 187 L CB -0.246 41.941 42.059 0.214 0.000 0.919 187 L HN 0.195 nan 8.230 nan 0.000 0.442 188 L N -0.734 120.590 121.223 0.168 0.000 2.109 188 L HA -0.203 4.137 4.340 -0.001 0.000 0.207 188 L C 2.517 179.501 176.870 0.191 0.000 1.086 188 L CA 0.615 55.543 54.840 0.146 0.000 0.760 188 L CB -0.372 41.727 42.059 0.067 0.000 0.910 188 L HN 0.256 nan 8.230 nan 0.000 0.437 189 L N 0.492 121.855 121.223 0.235 0.000 2.083 189 L HA -0.129 4.210 4.340 -0.001 0.000 0.209 189 L C 2.614 179.705 176.870 0.369 0.000 1.083 189 L CA 1.941 56.932 54.840 0.252 0.000 0.752 189 L CB -0.701 41.519 42.059 0.268 0.000 0.899 189 L HN 0.134 nan 8.230 nan 0.000 0.433 190 A N -0.832 122.281 122.820 0.487 0.000 1.978 190 A HA -0.225 4.094 4.320 -0.001 0.000 0.220 190 A C 2.142 179.989 177.584 0.438 0.000 1.170 190 A CA 1.774 54.162 52.037 0.585 0.000 0.636 190 A CB -0.596 18.824 19.000 0.700 0.000 0.810 190 A HN 0.643 nan 8.150 nan 0.000 0.448 191 E N -0.287 120.177 120.200 0.441 0.000 2.110 191 E HA -0.111 4.238 4.350 -0.001 0.000 0.193 191 E C 2.292 178.980 176.600 0.146 0.000 0.988 191 E CA 0.870 57.475 56.400 0.342 0.000 0.804 191 E CB -0.268 29.532 29.700 0.166 0.000 0.745 191 E HN 0.647 nan 8.360 nan 0.000 0.458 192 A N 0.659 123.518 122.820 0.065 0.000 1.930 192 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 192 A C 1.839 179.293 177.584 -0.217 0.000 1.175 192 A CA 1.043 53.022 52.037 -0.098 0.000 0.627 192 A CB -0.645 18.241 19.000 -0.190 0.000 0.815 192 A HN 0.160 nan 8.150 nan 0.000 0.443 193 F N 0.083 119.886 119.950 -0.244 0.000 2.186 193 F HA -0.032 4.495 4.527 -0.001 0.000 0.299 193 F C 2.756 178.390 175.800 -0.277 0.000 1.090 193 F CA 0.985 58.766 58.000 -0.365 0.000 1.307 193 F CB -0.342 38.181 39.000 -0.795 0.000 1.019 193 F HN 0.258 nan 8.300 nan 0.000 0.489 194 A N -0.369 122.350 122.820 -0.168 0.000 1.898 194 A HA -0.227 4.093 4.320 -0.001 0.000 0.216 194 A C 2.153 179.737 177.584 -0.000 0.000 1.181 194 A CA 1.821 53.697 52.037 -0.269 0.000 0.620 194 A CB -0.809 17.968 19.000 -0.372 0.000 0.819 194 A HN 0.427 nan 8.150 nan 0.000 0.442 195 E N -0.193 120.025 120.200 0.031 0.000 2.150 195 E HA -0.057 4.292 4.350 -0.001 0.000 0.193 195 E C 1.980 178.607 176.600 0.046 0.000 0.985 195 E CA 0.769 57.201 56.400 0.053 0.000 0.814 195 E CB -0.204 29.519 29.700 0.038 0.000 0.752 195 E HN 0.536 nan 8.360 nan 0.000 0.466 196 A N 0.364 123.190 122.820 0.010 0.000 2.121 196 A HA 0.039 4.358 4.320 -0.001 0.000 0.218 196 A C 1.806 179.493 177.584 0.172 0.000 1.154 196 A CA 1.229 53.302 52.037 0.061 0.000 0.679 196 A CB -0.700 18.293 19.000 -0.013 0.000 0.795 196 A HN 0.489 nan 8.150 nan 0.000 0.458 197 G N -1.749 107.118 108.800 0.111 0.000 2.160 197 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.244 197 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.244 197 G C -0.124 174.792 174.900 0.027 0.000 1.022 197 G CA 0.147 45.332 45.100 0.141 0.000 0.741 197 G HN 0.380 nan 8.290 nan 0.000 0.508 198 L N 0.710 121.804 121.223 -0.215 0.000 2.483 198 L HA 0.362 4.701 4.340 -0.001 0.000 0.276 198 L C -1.165 175.545 176.870 -0.266 0.000 1.213 198 L CA -0.895 53.586 54.840 -0.599 0.000 0.843 198 L CB -0.145 41.606 42.059 -0.513 0.000 1.107 198 L HN -0.005 nan 8.230 nan 0.000 0.487 199 P HA 0.040 nan 4.420 nan 0.000 0.266 199 P C -0.853 176.382 177.300 -0.109 0.000 1.193 199 P CA -0.196 62.861 63.100 -0.070 0.000 0.770 199 P CB 0.417 32.133 31.700 0.027 0.000 0.836 200 A N 2.820 125.601 122.820 -0.066 0.000 2.548 200 A HA 0.400 4.719 4.320 -0.001 0.000 0.247 200 A C 1.581 179.071 177.584 -0.156 0.000 1.067 200 A CA 0.854 52.822 52.037 -0.116 0.000 0.757 200 A CB -1.343 17.598 19.000 -0.099 0.000 0.996 200 A HN 0.886 nan 8.150 nan 0.000 0.504 201 G N 1.201 109.873 108.800 -0.212 0.000 2.234 201 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.235 201 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.235 201 G C 0.981 175.734 174.900 -0.244 0.000 0.997 201 G CA 0.523 45.486 45.100 -0.228 0.000 0.623 201 G HN 1.180 nan 8.290 nan 0.000 0.514 202 V N -0.291 119.442 119.914 -0.301 0.000 2.358 202 V HA 0.271 4.391 4.120 -0.001 0.000 0.246 202 V C 1.113 177.004 176.094 -0.338 0.000 1.047 202 V CA 2.179 64.177 62.300 -0.504 0.000 1.035 202 V CB -0.228 31.009 31.823 -0.978 0.000 0.658 202 V HN 0.557 nan 8.190 nan 0.000 0.452 203 F N 1.214 120.956 119.950 -0.346 0.000 2.518 203 F HA 0.558 5.085 4.527 -0.001 0.000 0.323 203 F C -0.421 175.304 175.800 -0.125 0.000 1.129 203 F CA -0.799 57.037 58.000 -0.274 0.000 0.920 203 F CB 1.060 39.843 39.000 -0.362 0.000 1.160 203 F HN 0.022 nan 8.300 nan 0.000 0.440 204 N N 2.750 120.921 118.700 -0.882 0.000 2.357 204 N HA 0.432 5.171 4.740 -0.001 0.000 0.284 204 N C -1.392 173.704 175.510 -0.690 0.000 1.236 204 N CA -0.675 52.002 53.050 -0.623 0.000 0.774 204 N CB 2.335 40.604 38.487 -0.364 0.000 1.534 204 N HN 0.592 nan 8.380 nan 0.000 0.478 205 T N -1.935 112.392 114.554 -0.379 0.000 2.932 205 T HA 0.776 5.125 4.350 -0.001 0.000 0.289 205 T C -0.206 174.383 174.700 -0.185 0.000 1.039 205 T CA -0.645 61.307 62.100 -0.246 0.000 1.024 205 T CB 1.147 69.972 68.868 -0.073 0.000 1.090 205 T HN 0.357 nan 8.240 nan 0.000 0.496 206 I N 2.150 122.599 120.570 -0.201 0.000 2.534 206 I HA 0.501 4.671 4.170 -0.001 0.000 0.288 206 I C -0.289 175.739 176.117 -0.148 0.000 1.077 206 I CA -0.772 60.434 61.300 -0.157 0.000 1.051 206 I CB 2.505 40.415 38.000 -0.149 0.000 1.234 206 I HN 1.029 nan 8.210 nan 0.000 0.425 207 T N 1.642 116.141 114.554 -0.092 0.000 2.893 207 T HA 0.945 5.295 4.350 -0.001 0.000 0.293 207 T C -0.373 174.303 174.700 -0.040 0.000 1.027 207 T CA -0.729 61.330 62.100 -0.068 0.000 0.988 207 T CB 2.390 71.233 68.868 -0.042 0.000 1.043 207 T HN 1.038 nan 8.240 nan 0.000 0.461 208 G N 1.449 110.233 108.800 -0.027 0.000 2.315 208 G HA2 0.445 4.404 3.960 -0.001 0.000 0.294 208 G HA3 0.445 4.404 3.960 -0.001 0.000 0.294 208 G C -1.759 173.139 174.900 -0.003 0.000 1.300 208 G CA -1.235 43.856 45.100 -0.016 0.000 0.843 208 G HN 0.823 nan 8.290 nan 0.000 0.527 209 R N -0.045 120.454 120.500 -0.001 0.000 2.308 209 R HA 0.456 4.796 4.340 -0.001 0.000 0.305 209 R C 1.611 177.918 176.300 0.012 0.000 1.053 209 R CA 0.191 56.296 56.100 0.007 0.000 0.957 209 R CB 1.461 31.764 30.300 0.004 0.000 1.022 209 R HN 0.705 nan 8.270 nan 0.000 0.461 210 G N 0.919 109.732 108.800 0.021 0.000 2.462 210 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.220 210 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.220 210 G C 1.345 176.258 174.900 0.022 0.000 1.121 210 G CA 1.036 46.153 45.100 0.028 0.000 0.758 210 G HN 0.666 nan 8.290 nan 0.000 0.559 211 S N -0.335 115.374 115.700 0.014 0.000 2.447 211 S HA 0.008 4.478 4.470 -0.001 0.000 0.233 211 S C 1.888 176.490 174.600 0.004 0.000 1.006 211 S CA 1.475 59.681 58.200 0.009 0.000 0.957 211 S CB 0.094 63.296 63.200 0.004 0.000 0.773 211 S HN 0.596 nan 8.310 nan 0.000 0.507 212 E N 0.982 121.181 120.200 -0.002 0.000 2.290 212 E HA 0.195 4.544 4.350 -0.001 0.000 0.197 212 E C 1.594 178.180 176.600 -0.023 0.000 0.948 212 E CA 0.754 57.140 56.400 -0.023 0.000 0.895 212 E CB 0.235 29.914 29.700 -0.035 0.000 0.865 212 E HN 0.810 nan 8.360 nan 0.000 0.486 213 I N -4.581 115.997 120.570 0.014 0.000 4.442 213 I HA 0.492 4.661 4.170 -0.001 0.000 0.331 213 I C 1.720 177.905 176.117 0.114 0.000 1.364 213 I CA -0.031 61.309 61.300 0.066 0.000 1.207 213 I CB 0.534 38.552 38.000 0.031 0.000 1.298 213 I HN 0.005 nan 8.210 nan 0.000 0.463 214 G N 2.224 111.067 108.800 0.072 0.000 2.586 214 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.218 214 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.218 214 G C 1.105 176.044 174.900 0.066 0.000 1.216 214 G CA 1.875 47.012 45.100 0.061 0.000 0.786 214 G HN 0.382 nan 8.290 nan 0.000 0.583 215 D N -1.045 119.398 120.400 0.071 0.000 2.194 215 D HA -0.040 4.600 4.640 -0.001 0.000 0.204 215 D C 1.960 178.318 176.300 0.098 0.000 0.964 215 D CA 0.428 54.461 54.000 0.056 0.000 0.846 215 D CB -0.281 40.544 40.800 0.042 0.000 0.962 215 D HN 0.372 nan 8.370 nan 0.000 0.490 216 Y N 2.319 122.642 120.300 0.040 0.000 2.114 216 Y HA -0.230 4.319 4.550 -0.001 0.000 0.282 216 Y C 2.278 178.271 175.900 0.155 0.000 1.165 216 Y CA 1.578 59.726 58.100 0.079 0.000 1.148 216 Y CB -0.354 38.143 38.460 0.062 0.000 0.972 216 Y HN 0.007 nan 8.280 nan 0.000 0.504 217 I N -2.775 117.927 120.570 0.220 0.000 2.361 217 I HA -0.169 4.000 4.170 -0.001 0.000 0.251 217 I C 1.706 177.931 176.117 0.180 0.000 1.133 217 I CA 1.414 62.851 61.300 0.229 0.000 1.413 217 I CB -0.873 37.237 38.000 0.183 0.000 1.073 217 I HN 0.047 nan 8.210 nan 0.000 0.424 218 V N 1.542 121.502 119.914 0.075 0.000 2.446 218 V HA -0.101 4.019 4.120 -0.001 0.000 0.244 218 V C 2.388 178.469 176.094 -0.021 0.000 1.039 218 V CA 1.628 63.937 62.300 0.014 0.000 1.045 218 V CB -0.739 31.065 31.823 -0.031 0.000 0.681 218 V HN 0.392 nan 8.190 nan 0.000 0.459 219 E N -0.966 119.207 120.200 -0.045 0.000 2.338 219 E HA -0.119 4.230 4.350 -0.001 0.000 0.197 219 E C 0.865 177.394 176.600 -0.119 0.000 1.007 219 E CA 0.004 56.353 56.400 -0.085 0.000 0.849 219 E CB -0.103 29.542 29.700 -0.092 0.000 0.774 219 E HN 0.554 nan 8.360 nan 0.000 0.506 220 H N 1.720 120.657 119.070 -0.222 0.000 3.070 220 H HA -0.020 4.535 4.556 -0.001 0.000 0.313 220 H C 0.978 176.203 175.328 -0.170 0.000 0.997 220 H CA 0.837 56.754 56.048 -0.218 0.000 1.438 220 H CB 0.782 30.493 29.762 -0.085 0.000 1.455 220 H HN 0.181 nan 8.280 nan 0.000 0.575 221 Q N 3.321 123.070 119.800 -0.085 0.000 2.291 221 Q HA -0.109 4.230 4.340 -0.001 0.000 0.206 221 Q C 1.945 177.959 176.000 0.023 0.000 0.976 221 Q CA 1.024 56.805 55.803 -0.036 0.000 0.875 221 Q CB 0.214 28.905 28.738 -0.077 0.000 0.927 221 Q HN 0.769 nan 8.270 nan 0.000 0.450 222 A N 0.269 123.190 122.820 0.169 0.000 1.969 222 A HA -0.038 4.282 4.320 -0.001 0.000 0.218 222 A C 1.127 178.562 177.584 -0.248 0.000 1.169 222 A CA 0.421 52.425 52.037 -0.055 0.000 0.635 222 A CB -0.067 18.850 19.000 -0.138 0.000 0.810 222 A HN 0.138 nan 8.150 nan 0.000 0.445 223 V N 1.503 121.215 119.914 -0.337 0.000 2.521 223 V HA 0.001 4.120 4.120 -0.001 0.000 0.286 223 V C 0.621 176.648 176.094 -0.112 0.000 1.034 223 V CA 0.672 62.794 62.300 -0.297 0.000 1.045 223 V CB 0.449 32.104 31.823 -0.280 0.000 0.974 223 V HN 0.597 nan 8.190 nan 0.000 0.480 224 N N 3.016 121.690 118.700 -0.044 0.000 2.282 224 N HA 0.282 5.021 4.740 -0.001 0.000 0.185 224 N C -0.541 175.053 175.510 0.140 0.000 1.099 224 N CA 0.096 53.167 53.050 0.035 0.000 0.878 224 N CB 0.608 39.126 38.487 0.052 0.000 0.993 224 N HN 0.586 nan 8.380 nan 0.000 0.481 225 F N 0.641 120.570 119.950 -0.034 0.000 2.622 225 F HA 0.440 4.967 4.527 -0.001 0.000 0.318 225 F C -2.050 173.759 175.800 0.015 0.000 1.135 225 F CA -1.082 56.919 58.000 0.002 0.000 1.015 225 F CB 1.155 40.168 39.000 0.022 0.000 1.275 225 F HN -0.296 nan 8.300 nan 0.000 0.457 226 I N 5.298 125.826 120.570 -0.070 0.000 2.389 226 I HA 0.362 4.531 4.170 -0.001 0.000 0.288 226 I C -0.687 175.539 176.117 0.182 0.000 0.999 226 I CA -0.427 60.926 61.300 0.089 0.000 1.129 226 I CB 1.471 39.462 38.000 -0.013 0.000 1.288 226 I HN 0.445 nan 8.210 nan 0.000 0.444 227 N N 7.104 126.039 118.700 0.391 0.000 2.518 227 N HA 0.393 5.132 4.740 -0.001 0.000 0.254 227 N C -1.686 174.053 175.510 0.381 0.000 0.979 227 N CA -0.340 52.964 53.050 0.424 0.000 0.930 227 N CB 1.076 39.819 38.487 0.426 0.000 1.152 227 N HN 0.441 nan 8.380 nan 0.000 0.505 228 F N 1.781 121.830 119.950 0.165 0.000 2.576 228 F HA 0.586 5.112 4.527 -0.001 0.000 0.313 228 F C -0.936 174.952 175.800 0.146 0.000 1.078 228 F CA -0.359 57.728 58.000 0.145 0.000 0.921 228 F CB 1.979 41.043 39.000 0.107 0.000 1.232 228 F HN 0.123 nan 8.300 nan 0.000 0.459 229 T N 3.949 118.039 114.554 -0.773 0.000 2.881 229 T HA 0.766 5.115 4.350 -0.001 0.000 0.291 229 T C -0.293 173.684 174.700 -1.204 0.000 0.990 229 T CA -0.355 61.343 62.100 -0.670 0.000 0.976 229 T CB 1.121 69.873 68.868 -0.194 0.000 0.970 229 T HN 1.118 nan 8.240 nan 0.000 0.438 230 G N 1.645 109.839 108.800 -1.009 0.000 2.435 230 G HA2 0.538 4.497 3.960 -0.001 0.000 0.296 230 G HA3 0.538 4.497 3.960 -0.001 0.000 0.296 230 G C -0.606 174.307 174.900 0.023 0.000 1.240 230 G CA -0.421 44.402 45.100 -0.463 0.000 0.872 230 G HN 0.867 nan 8.290 nan 0.000 0.480 231 S N -0.558 115.260 115.700 0.197 0.000 2.579 231 S HA 0.350 4.819 4.470 -0.001 0.000 0.275 231 S C 1.385 176.113 174.600 0.213 0.000 1.345 231 S CA 0.983 59.264 58.200 0.135 0.000 1.031 231 S CB 1.184 64.433 63.200 0.082 0.000 0.892 231 S HN 0.799 nan 8.310 nan 0.000 0.529 232 T N 2.591 117.238 114.554 0.154 0.000 2.833 232 T HA -0.021 4.328 4.350 -0.001 0.000 0.269 232 T C 2.034 176.792 174.700 0.098 0.000 1.054 232 T CA 1.543 63.733 62.100 0.151 0.000 1.135 232 T CB -0.978 67.974 68.868 0.140 0.000 0.869 232 T HN 0.862 nan 8.240 nan 0.000 0.466 233 G N 1.827 110.669 108.800 0.070 0.000 2.404 233 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.215 233 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.215 233 G C 1.426 176.334 174.900 0.014 0.000 1.174 233 G CA 0.340 45.457 45.100 0.029 0.000 0.780 233 G HN 0.379 nan 8.290 nan 0.000 0.537 234 I N 1.939 122.534 120.570 0.042 0.000 2.315 234 I HA -0.057 4.113 4.170 -0.001 0.000 0.248 234 I C 3.008 179.006 176.117 -0.198 0.000 1.117 234 I CA 1.249 62.518 61.300 -0.053 0.000 1.404 234 I CB -1.554 36.464 38.000 0.030 0.000 1.071 234 I HN 0.229 nan 8.210 nan 0.000 0.419 235 G N 0.331 109.118 108.800 -0.022 0.000 2.422 235 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.218 235 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.218 235 G C 1.628 176.497 174.900 -0.051 0.000 1.146 235 G CA 0.703 45.790 45.100 -0.021 0.000 0.769 235 G HN 0.314 nan 8.290 nan 0.000 0.547 236 E N 0.958 121.146 120.200 -0.019 0.000 2.077 236 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 236 E C 2.652 179.218 176.600 -0.058 0.000 0.989 236 E CA 1.303 57.685 56.400 -0.029 0.000 0.800 236 E CB -0.160 29.529 29.700 -0.018 0.000 0.746 236 E HN 0.645 nan 8.360 nan 0.000 0.452 237 R N -0.238 120.216 120.500 -0.077 0.000 2.193 237 R HA 0.094 4.433 4.340 -0.001 0.000 0.213 237 R C 2.138 178.374 176.300 -0.108 0.000 1.055 237 R CA 1.152 57.203 56.100 -0.082 0.000 0.995 237 R CB -0.442 29.814 30.300 -0.073 0.000 0.893 237 R HN 0.172 nan 8.270 nan 0.000 0.459 238 I N 1.482 121.955 120.570 -0.161 0.000 2.353 238 I HA -0.066 4.103 4.170 -0.001 0.000 0.248 238 I C 2.454 178.497 176.117 -0.124 0.000 1.119 238 I CA 1.305 62.498 61.300 -0.179 0.000 1.417 238 I CB -0.502 37.315 38.000 -0.305 0.000 1.078 238 I HN 0.461 nan 8.210 nan 0.000 0.421 239 G N 0.778 109.518 108.800 -0.100 0.000 2.422 239 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.218 239 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.218 239 G C 1.701 176.559 174.900 -0.070 0.000 1.146 239 G CA 0.724 45.778 45.100 -0.077 0.000 0.769 239 G HN 0.196 nan 8.290 nan 0.000 0.547 240 K N -0.025 120.336 120.400 -0.066 0.000 2.031 240 K HA 0.214 4.534 4.320 -0.001 0.000 0.205 240 K C 2.588 179.153 176.600 -0.059 0.000 1.049 240 K CA 0.843 57.096 56.287 -0.056 0.000 0.939 240 K CB -0.281 32.190 32.500 -0.049 0.000 0.717 240 K HN 0.260 nan 8.250 nan 0.000 0.438 241 M N -0.362 119.197 119.600 -0.067 0.000 2.460 241 M HA -0.028 4.451 4.480 -0.001 0.000 0.263 241 M C 1.788 178.045 176.300 -0.071 0.000 1.071 241 M CA 1.125 56.386 55.300 -0.065 0.000 1.096 241 M CB -0.054 32.506 32.600 -0.067 0.000 1.408 241 M HN 0.130 nan 8.290 nan 0.000 0.463 242 A N 0.390 123.161 122.820 -0.081 0.000 2.123 242 A HA 0.358 4.677 4.320 -0.001 0.000 0.214 242 A C 1.650 179.187 177.584 -0.077 0.000 1.152 242 A CA 0.974 52.957 52.037 -0.089 0.000 0.728 242 A CB -0.743 18.188 19.000 -0.114 0.000 0.814 242 A HN 0.567 nan 8.150 nan 0.000 0.464 243 G N 0.556 109.317 108.800 -0.065 0.000 2.591 243 G HA2 -0.408 3.551 3.960 -0.001 0.000 0.298 243 G HA3 -0.408 3.551 3.960 -0.001 0.000 0.298 243 G C 0.850 175.717 174.900 -0.055 0.000 1.195 243 G CA 0.930 45.997 45.100 -0.054 0.000 0.989 243 G HN 1.157 nan 8.290 nan 0.000 0.551 244 M N 0.075 119.646 119.600 -0.048 0.000 2.475 244 M HA 0.500 4.979 4.480 -0.001 0.000 0.261 244 M C 0.761 177.031 176.300 -0.051 0.000 1.177 244 M CA -0.060 55.214 55.300 -0.044 0.000 0.979 244 M CB 0.208 32.790 32.600 -0.030 0.000 1.482 244 M HN 0.287 nan 8.290 nan 0.000 0.484 245 R N 2.907 123.365 120.500 -0.069 0.000 2.441 245 R HA 0.417 4.756 4.340 -0.001 0.000 0.284 245 R C -2.235 173.975 176.300 -0.151 0.000 1.070 245 R CA -1.549 54.500 56.100 -0.085 0.000 1.047 245 R CB 0.234 30.482 30.300 -0.087 0.000 1.016 245 R HN 0.138 nan 8.270 nan 0.000 0.477 246 P HA 0.035 nan 4.420 nan 0.000 0.267 246 P C -0.590 176.198 177.300 -0.853 0.000 1.205 246 P CA 0.398 63.290 63.100 -0.346 0.000 0.765 246 P CB 0.470 32.108 31.700 -0.103 0.000 0.828 247 I N -0.507 119.652 120.570 -0.685 0.000 3.074 247 I HA 0.747 4.917 4.170 -0.001 0.000 0.310 247 I C -0.981 174.949 176.117 -0.313 0.000 1.153 247 I CA -1.888 59.034 61.300 -0.630 0.000 0.993 247 I CB 2.497 40.337 38.000 -0.266 0.000 1.237 247 I HN 0.166 nan 8.210 nan 0.000 0.443 248 M N 4.542 124.103 119.600 -0.064 0.000 2.165 248 M HA 0.611 5.091 4.480 -0.001 0.000 0.283 248 M C -2.200 174.218 176.300 0.197 0.000 0.978 248 M CA -0.128 55.274 55.300 0.171 0.000 0.948 248 M CB 1.839 34.676 32.600 0.395 0.000 1.599 248 M HN 0.594 nan 8.290 nan 0.000 0.450 249 L N 4.281 125.606 121.223 0.171 0.000 2.381 249 L HA 0.589 4.928 4.340 -0.001 0.000 0.274 249 L C -0.784 176.190 176.870 0.172 0.000 0.988 249 L CA -0.598 54.379 54.840 0.228 0.000 0.824 249 L CB 2.151 44.331 42.059 0.201 0.000 1.263 249 L HN 0.637 nan 8.230 nan 0.000 0.410 250 E N 4.882 125.183 120.200 0.168 0.000 2.186 250 E HA 0.527 4.876 4.350 -0.001 0.000 0.255 250 E C -0.839 175.829 176.600 0.114 0.000 0.881 250 E CA -0.331 56.153 56.400 0.141 0.000 0.752 250 E CB 1.892 31.719 29.700 0.212 0.000 1.176 250 E HN 0.447 nan 8.360 nan 0.000 0.421 251 L N 0.584 121.891 121.223 0.140 0.000 2.793 251 L HA 0.609 4.948 4.340 -0.001 0.000 0.242 251 L C 1.218 178.185 176.870 0.161 0.000 1.315 251 L CA -1.185 53.750 54.840 0.159 0.000 1.263 251 L CB 0.083 42.263 42.059 0.202 0.000 2.076 251 L HN 0.475 nan 8.230 nan 0.000 0.575 252 G N -1.364 107.557 108.800 0.202 0.000 2.712 252 G HA2 0.460 4.419 3.960 -0.001 0.000 0.258 252 G HA3 0.460 4.419 3.960 -0.001 0.000 0.258 252 G C -0.403 174.447 174.900 -0.083 0.000 1.241 252 G CA 0.343 45.480 45.100 0.062 0.000 0.923 252 G HN 0.824 nan 8.290 nan 0.000 0.548 253 G N -1.714 106.797 108.800 -0.482 0.000 2.698 253 G HA2 0.504 4.464 3.960 -0.001 0.000 0.293 253 G HA3 0.504 4.464 3.960 -0.001 0.000 0.293 253 G C -1.161 173.436 174.900 -0.504 0.000 1.437 253 G CA -0.607 44.267 45.100 -0.377 0.000 0.852 253 G HN 0.613 nan 8.290 nan 0.000 0.499 254 K N 1.106 121.385 120.400 -0.203 0.000 3.350 254 K HA 0.290 4.609 4.320 -0.001 0.000 0.167 254 K C -0.740 175.875 176.600 0.025 0.000 1.058 254 K CA -0.526 55.723 56.287 -0.063 0.000 0.783 254 K CB -0.050 32.515 32.500 0.108 0.000 0.872 254 K HN 0.404 nan 8.250 nan 0.000 0.561 255 D N 1.265 121.670 120.400 0.008 0.000 2.531 255 D HA -0.043 4.596 4.640 -0.001 0.000 0.239 255 D C -0.022 176.291 176.300 0.022 0.000 1.144 255 D CA 0.646 54.664 54.000 0.029 0.000 0.869 255 D CB 0.848 41.666 40.800 0.029 0.000 1.160 255 D HN 0.476 nan 8.370 nan 0.000 0.484 256 S N 0.362 116.082 115.700 0.034 0.000 2.578 256 S HA 0.718 5.187 4.470 -0.001 0.000 0.283 256 S C -0.322 174.309 174.600 0.052 0.000 1.195 256 S CA -1.074 57.142 58.200 0.028 0.000 1.050 256 S CB 2.014 65.229 63.200 0.025 0.000 1.012 256 S HN 0.457 nan 8.310 nan 0.000 0.511 257 A N 3.140 126.006 122.820 0.077 0.000 2.328 257 A HA 0.608 4.927 4.320 -0.001 0.000 0.318 257 A C -0.261 177.418 177.584 0.158 0.000 1.347 257 A CA -0.800 51.341 52.037 0.173 0.000 0.842 257 A CB -0.112 19.035 19.000 0.245 0.000 1.148 257 A HN 0.877 nan 8.150 nan 0.000 0.499 258 I N 3.165 123.816 120.570 0.135 0.000 2.337 258 I HA 0.192 4.362 4.170 -0.001 0.000 0.291 258 I C -0.493 175.726 176.117 0.170 0.000 1.046 258 I CA -0.280 61.080 61.300 0.101 0.000 1.324 258 I CB 1.306 39.330 38.000 0.040 0.000 1.409 258 I HN 0.291 nan 8.210 nan 0.000 0.494 259 V N 7.889 127.884 119.914 0.135 0.000 2.328 259 V HA 0.356 4.475 4.120 -0.001 0.000 0.278 259 V C 0.372 176.516 176.094 0.083 0.000 1.021 259 V CA -0.538 61.843 62.300 0.135 0.000 0.838 259 V CB 0.977 32.834 31.823 0.056 0.000 0.999 259 V HN 0.520 nan 8.190 nan 0.000 0.447 260 L N 2.995 124.272 121.223 0.090 0.000 2.454 260 L HA 0.415 4.755 4.340 -0.001 0.000 0.256 260 L C 1.617 178.521 176.870 0.056 0.000 1.136 260 L CA -0.469 54.408 54.840 0.062 0.000 0.804 260 L CB 0.854 42.947 42.059 0.056 0.000 1.181 260 L HN 0.604 nan 8.230 nan 0.000 0.469 261 E N 0.594 120.820 120.200 0.044 0.000 2.267 261 E HA -0.212 4.137 4.350 -0.001 0.000 0.197 261 E C 0.474 177.100 176.600 0.044 0.000 0.998 261 E CA 1.293 57.716 56.400 0.038 0.000 0.830 261 E CB -0.023 29.697 29.700 0.032 0.000 0.751 261 E HN 0.643 nan 8.360 nan 0.000 0.491 262 D N 0.102 120.536 120.400 0.056 0.000 2.342 262 D HA 0.105 4.744 4.640 -0.001 0.000 0.221 262 D C 0.237 176.586 176.300 0.081 0.000 1.101 262 D CA -0.160 53.878 54.000 0.064 0.000 0.837 262 D CB -0.066 40.775 40.800 0.068 0.000 0.938 262 D HN -0.014 nan 8.370 nan 0.000 0.508 263 A N 0.546 123.418 122.820 0.086 0.000 2.386 263 A HA 0.196 4.516 4.320 -0.001 0.000 0.248 263 A C 0.206 177.841 177.584 0.086 0.000 1.082 263 A CA -0.385 51.721 52.037 0.114 0.000 0.789 263 A CB 0.348 19.429 19.000 0.134 0.000 1.025 263 A HN 0.120 nan 8.150 nan 0.000 0.490 264 D N 2.325 122.789 120.400 0.107 0.000 2.402 264 D HA 0.189 4.828 4.640 -0.001 0.000 0.235 264 D C 1.063 177.380 176.300 0.027 0.000 1.226 264 D CA -0.050 53.994 54.000 0.074 0.000 0.918 264 D CB 0.144 41.004 40.800 0.100 0.000 1.043 264 D HN 0.460 nan 8.370 nan 0.000 0.506 265 L N 2.623 123.846 121.223 -0.001 0.000 2.079 265 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 265 L C 2.159 178.992 176.870 -0.062 0.000 1.081 265 L CA 0.991 55.804 54.840 -0.045 0.000 0.752 265 L CB -0.252 41.789 42.059 -0.030 0.000 0.896 265 L HN 0.376 nan 8.230 nan 0.000 0.433 266 E N 0.941 121.123 120.200 -0.029 0.000 2.047 266 E HA -0.229 4.120 4.350 -0.001 0.000 0.191 266 E C 2.125 178.706 176.600 -0.032 0.000 0.987 266 E CA 1.167 57.551 56.400 -0.027 0.000 0.799 266 E CB -0.271 29.425 29.700 -0.006 0.000 0.752 266 E HN 0.404 nan 8.360 nan 0.000 0.449 267 L N -0.096 121.123 121.223 -0.007 0.000 2.083 267 L HA -0.144 4.195 4.340 -0.001 0.000 0.209 267 L C 2.090 178.927 176.870 -0.054 0.000 1.083 267 L CA 1.968 56.822 54.840 0.024 0.000 0.752 267 L CB -0.576 41.541 42.059 0.097 0.000 0.899 267 L HN 0.150 nan 8.230 nan 0.000 0.433 268 T N 0.141 114.570 114.554 -0.208 0.000 2.708 268 T HA -0.141 4.208 4.350 -0.001 0.000 0.266 268 T C 1.937 176.344 174.700 -0.488 0.000 1.037 268 T CA 1.349 63.024 62.100 -0.708 0.000 1.146 268 T CB -0.445 68.011 68.868 -0.687 0.000 0.865 268 T HN 0.573 nan 8.240 nan 0.000 0.435 269 A N 1.799 124.471 122.820 -0.247 0.000 1.902 269 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 269 A C 2.265 179.798 177.584 -0.085 0.000 1.181 269 A CA 1.624 53.575 52.037 -0.143 0.000 0.623 269 A CB -0.453 18.495 19.000 -0.087 0.000 0.818 269 A HN 0.458 nan 8.150 nan 0.000 0.443 270 K N -0.277 120.086 120.400 -0.061 0.000 2.026 270 K HA -0.132 4.188 4.320 -0.001 0.000 0.208 270 K C 1.895 178.500 176.600 0.008 0.000 1.048 270 K CA 1.453 57.732 56.287 -0.013 0.000 0.929 270 K CB -0.285 32.218 32.500 0.004 0.000 0.713 270 K HN 0.472 nan 8.250 nan 0.000 0.439 271 N N 1.011 119.714 118.700 0.005 0.000 2.142 271 N HA -0.111 4.628 4.740 -0.001 0.000 0.186 271 N C 1.982 177.525 175.510 0.056 0.000 1.023 271 N CA 1.116 54.211 53.050 0.075 0.000 0.852 271 N CB -0.113 38.520 38.487 0.242 0.000 0.998 271 N HN 0.152 nan 8.380 nan 0.000 0.424 272 I N 1.387 121.939 120.570 -0.030 0.000 2.226 272 I HA -0.238 3.931 4.170 -0.001 0.000 0.245 272 I C 2.167 178.319 176.117 0.057 0.000 1.100 272 I CA 0.727 62.021 61.300 -0.010 0.000 1.374 272 I CB -0.144 37.806 38.000 -0.084 0.000 1.057 272 I HN 0.091 nan 8.210 nan 0.000 0.413 273 I N 1.024 121.653 120.570 0.098 0.000 2.179 273 I HA -0.278 3.891 4.170 -0.001 0.000 0.242 273 I C 2.870 179.124 176.117 0.228 0.000 1.088 273 I CA 1.829 63.267 61.300 0.229 0.000 1.357 273 I CB -1.373 36.697 38.000 0.117 0.000 1.051 273 I HN 0.190 nan 8.210 nan 0.000 0.409 274 A N 0.792 123.682 122.820 0.117 0.000 1.877 274 A HA -0.110 4.209 4.320 -0.001 0.000 0.216 274 A C 2.488 180.114 177.584 0.069 0.000 1.186 274 A CA 1.955 54.047 52.037 0.092 0.000 0.620 274 A CB -1.350 17.684 19.000 0.057 0.000 0.822 274 A HN 0.438 nan 8.150 nan 0.000 0.443 275 G N -0.799 108.024 108.800 0.039 0.000 2.402 275 G HA2 0.065 4.025 3.960 -0.001 0.000 0.216 275 G HA3 0.065 4.025 3.960 -0.001 0.000 0.216 275 G C 1.703 176.565 174.900 -0.064 0.000 1.162 275 G CA 1.347 46.444 45.100 -0.006 0.000 0.777 275 G HN 0.792 nan 8.290 nan 0.000 0.539 276 A N -0.018 122.728 122.820 -0.124 0.000 1.929 276 A HA 0.316 4.635 4.320 -0.001 0.000 0.216 276 A C 1.850 179.096 177.584 -0.562 0.000 1.176 276 A CA 0.900 52.705 52.037 -0.387 0.000 0.628 276 A CB -0.263 18.394 19.000 -0.572 0.000 0.816 276 A HN 0.307 nan 8.150 nan 0.000 0.444 277 F N 0.058 120.000 119.950 -0.013 0.000 2.695 277 F HA 0.294 4.820 4.527 -0.001 0.000 0.303 277 F C 1.613 177.417 175.800 0.007 0.000 1.091 277 F CA -0.420 57.573 58.000 -0.011 0.000 1.300 277 F CB -0.170 38.823 39.000 -0.011 0.000 1.071 277 F HN 0.172 nan 8.300 nan 0.000 0.578 278 G N -0.638 108.239 108.800 0.130 0.000 2.305 278 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.243 278 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.243 278 G C -0.066 174.937 174.900 0.171 0.000 1.288 278 G CA 0.033 45.212 45.100 0.131 0.000 0.901 278 G HN 0.404 nan 8.290 nan 0.000 0.516 279 Y N 1.691 122.000 120.300 0.015 0.000 3.491 279 Y HA -0.331 4.219 4.550 -0.001 0.000 0.215 279 Y C 1.352 177.242 175.900 -0.016 0.000 1.219 279 Y CA 0.691 58.782 58.100 -0.016 0.000 1.485 279 Y CB -1.895 36.525 38.460 -0.067 0.000 1.450 279 Y HN 1.177 nan 8.280 nan 0.000 0.603 280 S N -1.753 113.995 115.700 0.080 0.000 3.587 280 S HA -0.117 4.352 4.470 -0.001 0.000 0.337 280 S C 1.560 176.114 174.600 -0.078 0.000 1.119 280 S CA 1.517 59.731 58.200 0.024 0.000 0.976 280 S CB -1.690 61.499 63.200 -0.019 0.000 0.922 280 S HN 2.364 nan 8.310 nan 0.000 0.503 281 G N 0.118 108.844 108.800 -0.122 0.000 2.162 281 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.260 281 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.260 281 G C -0.061 174.557 174.900 -0.470 0.000 0.976 281 G CA 0.479 45.432 45.100 -0.244 0.000 0.655 281 G HN 0.694 nan 8.290 nan 0.000 0.533 282 Q N 0.259 119.698 119.800 -0.601 0.000 3.170 282 Q HA 0.342 4.682 4.340 -0.001 0.000 0.346 282 Q C 0.596 175.979 176.000 -1.028 0.000 1.333 282 Q CA 0.157 55.278 55.803 -1.136 0.000 0.958 282 Q CB 0.179 28.422 28.738 -0.824 0.000 1.600 282 Q HN 0.520 nan 8.270 nan 0.000 0.482 283 R N -0.740 119.250 120.500 -0.850 0.000 2.604 283 R HA 0.284 4.623 4.340 -0.001 0.000 0.281 283 R C 0.049 176.308 176.300 -0.068 0.000 1.020 283 R CA -0.632 55.332 56.100 -0.227 0.000 0.899 283 R CB 1.125 31.417 30.300 -0.013 0.000 1.205 283 R HN 0.258 nan 8.270 nan 0.000 0.450 284 C N 0.430 119.852 119.300 0.203 0.000 2.446 284 C HA -0.037 4.423 4.460 -0.001 0.000 0.277 284 C C 1.103 176.176 174.990 0.138 0.000 1.275 284 C CA 0.689 59.860 59.018 0.255 0.000 1.727 284 C CB -0.290 27.615 27.740 0.274 0.000 2.010 284 C HN 0.656 nan 8.230 nan 0.000 0.486 285 T N 1.729 116.351 114.554 0.113 0.000 2.811 285 T HA 0.606 4.955 4.350 -0.001 0.000 0.309 285 T C -0.230 174.477 174.700 0.012 0.000 1.005 285 T CA 0.385 62.541 62.100 0.094 0.000 0.955 285 T CB 0.413 69.356 68.868 0.124 0.000 0.970 285 T HN 0.592 nan 8.240 nan 0.000 0.496 286 A N 2.685 125.502 122.820 -0.005 0.000 2.590 286 A HA 0.571 4.890 4.320 -0.001 0.000 0.296 286 A C -0.672 176.883 177.584 -0.049 0.000 1.050 286 A CA -0.835 51.175 52.037 -0.046 0.000 0.697 286 A CB 0.834 19.781 19.000 -0.088 0.000 1.277 286 A HN 0.514 nan 8.150 nan 0.000 0.411 287 V N 2.893 122.775 119.914 -0.053 0.000 2.458 287 V HA 0.098 4.217 4.120 -0.001 0.000 0.287 287 V C 0.974 177.011 176.094 -0.096 0.000 1.009 287 V CA 0.871 63.146 62.300 -0.043 0.000 1.091 287 V CB 0.381 32.193 31.823 -0.018 0.000 0.960 287 V HN 0.877 nan 8.190 nan 0.000 0.476 288 K N 4.955 125.313 120.400 -0.071 0.000 2.402 288 K HA 0.268 4.588 4.320 -0.001 0.000 0.204 288 K C 0.270 176.825 176.600 -0.075 0.000 1.056 288 K CA -0.166 56.069 56.287 -0.087 0.000 1.069 288 K CB 0.650 33.111 32.500 -0.064 0.000 0.888 288 K HN 0.809 nan 8.250 nan 0.000 0.546 289 R N -0.747 119.716 120.500 -0.061 0.000 2.633 289 R HA 0.276 4.615 4.340 -0.001 0.000 0.256 289 R C -1.475 174.802 176.300 -0.038 0.000 1.131 289 R CA -0.725 55.335 56.100 -0.067 0.000 0.994 289 R CB 0.818 31.053 30.300 -0.108 0.000 1.261 289 R HN -0.236 nan 8.270 nan 0.000 0.446 290 V N 4.347 124.241 119.914 -0.033 0.000 2.370 290 V HA 0.370 4.489 4.120 -0.001 0.000 0.283 290 V C 0.036 176.121 176.094 -0.015 0.000 1.023 290 V CA -0.720 61.574 62.300 -0.010 0.000 0.857 290 V CB 1.442 33.257 31.823 -0.013 0.000 0.985 290 V HN 0.580 nan 8.190 nan 0.000 0.443 291 L N 6.071 127.295 121.223 0.002 0.000 2.321 291 L HA 0.534 4.873 4.340 -0.001 0.000 0.272 291 L C -0.323 176.557 176.870 0.017 0.000 1.050 291 L CA -0.317 54.523 54.840 -0.000 0.000 0.893 291 L CB 1.335 43.397 42.059 0.004 0.000 1.272 291 L HN 0.465 nan 8.230 nan 0.000 0.435 292 V N 4.767 124.686 119.914 0.009 0.000 2.435 292 V HA 0.433 4.552 4.120 -0.001 0.000 0.290 292 V C 0.481 176.583 176.094 0.013 0.000 1.030 292 V CA -0.672 61.636 62.300 0.013 0.000 0.881 292 V CB 1.827 33.650 31.823 0.001 0.000 0.983 292 V HN 0.562 nan 8.190 nan 0.000 0.445 293 M N 4.139 123.751 119.600 0.019 0.000 2.260 293 M HA 0.080 4.559 4.480 -0.001 0.000 0.348 293 M C 1.303 177.611 176.300 0.014 0.000 1.342 293 M CA 0.450 55.762 55.300 0.019 0.000 1.040 293 M CB 0.264 32.878 32.600 0.024 0.000 1.810 293 M HN 0.943 nan 8.290 nan 0.000 0.453 294 E N 2.562 122.769 120.200 0.013 0.000 2.147 294 E HA -0.199 4.150 4.350 -0.001 0.000 0.199 294 E C 1.683 178.289 176.600 0.010 0.000 1.005 294 E CA 2.449 58.855 56.400 0.011 0.000 0.810 294 E CB 0.058 29.764 29.700 0.011 0.000 0.736 294 E HN 0.778 nan 8.360 nan 0.000 0.460 295 S N -0.765 114.943 115.700 0.012 0.000 2.400 295 S HA -0.177 4.292 4.470 -0.001 0.000 0.232 295 S C 1.923 176.529 174.600 0.010 0.000 1.025 295 S CA 1.479 59.686 58.200 0.012 0.000 0.993 295 S CB -0.614 62.595 63.200 0.014 0.000 0.808 295 S HN 0.316 nan 8.310 nan 0.000 0.478 296 V N -2.149 117.771 119.914 0.009 0.000 3.578 296 V HA 0.698 4.817 4.120 -0.001 0.000 0.290 296 V C 2.230 178.323 176.094 -0.001 0.000 1.376 296 V CA 0.061 62.364 62.300 0.005 0.000 1.083 296 V CB -0.801 31.027 31.823 0.008 0.000 0.911 296 V HN 0.459 nan 8.190 nan 0.000 0.433 297 A N 1.401 124.222 122.820 0.001 0.000 1.865 297 A HA -0.230 4.089 4.320 -0.001 0.000 0.217 297 A C 1.917 179.498 177.584 -0.005 0.000 1.191 297 A CA 2.460 54.495 52.037 -0.002 0.000 0.623 297 A CB -0.845 18.156 19.000 0.002 0.000 0.826 297 A HN 0.522 nan 8.150 nan 0.000 0.444 298 D N -0.798 119.601 120.400 -0.002 0.000 2.116 298 D HA -0.193 4.446 4.640 -0.001 0.000 0.193 298 D C 1.903 178.198 176.300 -0.008 0.000 0.998 298 D CA 1.695 55.693 54.000 -0.003 0.000 0.836 298 D CB -0.401 40.399 40.800 -0.001 0.000 0.951 298 D HN 0.758 nan 8.370 nan 0.000 0.449 299 E N -0.190 120.005 120.200 -0.008 0.000 2.047 299 E HA -0.154 4.195 4.350 -0.001 0.000 0.191 299 E C 2.163 178.751 176.600 -0.020 0.000 0.987 299 E CA 0.369 56.761 56.400 -0.012 0.000 0.799 299 E CB -0.089 29.605 29.700 -0.009 0.000 0.752 299 E HN 0.067 nan 8.360 nan 0.000 0.449 300 L N 0.532 121.740 121.223 -0.024 0.000 2.017 300 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 300 L C 2.308 179.158 176.870 -0.034 0.000 1.073 300 L CA 1.419 56.235 54.840 -0.039 0.000 0.745 300 L CB -0.559 41.471 42.059 -0.048 0.000 0.894 300 L HN 0.054 nan 8.230 nan 0.000 0.432 301 V N -0.109 119.792 119.914 -0.022 0.000 2.332 301 V HA -0.299 3.821 4.120 -0.001 0.000 0.248 301 V C 2.668 178.750 176.094 -0.020 0.000 1.055 301 V CA 1.904 64.194 62.300 -0.015 0.000 1.038 301 V CB -0.707 31.112 31.823 -0.006 0.000 0.651 301 V HN 0.597 nan 8.190 nan 0.000 0.450 302 E N 0.672 120.860 120.200 -0.020 0.000 2.077 302 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 302 E C 2.129 178.711 176.600 -0.029 0.000 0.989 302 E CA 1.633 58.019 56.400 -0.023 0.000 0.800 302 E CB -0.263 29.425 29.700 -0.019 0.000 0.746 302 E HN 0.553 nan 8.360 nan 0.000 0.452 303 K N -0.055 120.327 120.400 -0.030 0.000 2.002 303 K HA -0.082 4.237 4.320 -0.001 0.000 0.209 303 K C 2.312 178.890 176.600 -0.036 0.000 1.048 303 K CA 1.702 57.968 56.287 -0.034 0.000 0.930 303 K CB -0.297 32.181 32.500 -0.038 0.000 0.714 303 K HN 0.217 nan 8.250 nan 0.000 0.438 304 I N 0.838 121.389 120.570 -0.032 0.000 2.286 304 I HA -0.281 3.888 4.170 -0.001 0.000 0.248 304 I C 2.727 178.823 176.117 -0.035 0.000 1.115 304 I CA 0.973 62.261 61.300 -0.020 0.000 1.392 304 I CB -0.290 37.712 38.000 0.004 0.000 1.065 304 I HN 0.207 nan 8.210 nan 0.000 0.418 305 R N 1.481 121.958 120.500 -0.038 0.000 2.097 305 R HA -0.231 4.108 4.340 -0.001 0.000 0.236 305 R C 2.078 178.334 176.300 -0.074 0.000 1.135 305 R CA 2.090 58.156 56.100 -0.056 0.000 0.934 305 R CB -0.247 30.024 30.300 -0.047 0.000 0.846 305 R HN 0.403 nan 8.270 nan 0.000 0.431 306 E N 0.047 120.211 120.200 -0.060 0.000 2.150 306 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 306 E C 2.054 178.609 176.600 -0.075 0.000 0.985 306 E CA 1.178 57.540 56.400 -0.062 0.000 0.814 306 E CB 0.090 29.762 29.700 -0.046 0.000 0.752 306 E HN 0.384 nan 8.360 nan 0.000 0.466 307 K N 0.323 120.678 120.400 -0.074 0.000 2.211 307 K HA -0.069 4.250 4.320 -0.001 0.000 0.203 307 K C 2.056 178.570 176.600 -0.143 0.000 1.050 307 K CA 0.665 56.902 56.287 -0.083 0.000 0.945 307 K CB 0.142 32.608 32.500 -0.057 0.000 0.732 307 K HN -0.023 nan 8.250 nan 0.000 0.451 308 V N 1.607 121.405 119.914 -0.193 0.000 2.453 308 V HA -0.180 3.939 4.120 -0.001 0.000 0.247 308 V C 1.986 177.928 176.094 -0.254 0.000 1.048 308 V CA 1.405 63.501 62.300 -0.341 0.000 1.049 308 V CB -0.311 31.288 31.823 -0.374 0.000 0.672 308 V HN 0.277 nan 8.190 nan 0.000 0.457 309 L N 0.137 121.260 121.223 -0.167 0.000 2.456 309 L HA -0.052 4.288 4.340 -0.001 0.000 0.224 309 L C 2.395 179.201 176.870 -0.106 0.000 1.148 309 L CA 1.051 55.816 54.840 -0.126 0.000 0.825 309 L CB -0.539 41.464 42.059 -0.095 0.000 0.937 309 L HN 0.348 nan 8.230 nan 0.000 0.450 310 A N -0.439 122.317 122.820 -0.108 0.000 2.132 310 A HA 0.169 4.488 4.320 -0.001 0.000 0.213 310 A C 1.083 178.616 177.584 -0.084 0.000 1.154 310 A CA -0.109 51.879 52.037 -0.081 0.000 0.753 310 A CB -0.172 18.788 19.000 -0.067 0.000 0.826 310 A HN 0.223 nan 8.150 nan 0.000 0.469 311 L N 2.059 123.209 121.223 -0.122 0.000 2.453 311 L HA 0.140 4.480 4.340 -0.001 0.000 0.272 311 L C 0.848 177.671 176.870 -0.078 0.000 1.182 311 L CA -0.244 54.528 54.840 -0.114 0.000 0.858 311 L CB 0.552 42.494 42.059 -0.195 0.000 1.120 311 L HN 0.363 nan 8.230 nan 0.000 0.474 312 T N 1.464 115.992 114.554 -0.045 0.000 2.897 312 T HA 0.619 4.968 4.350 -0.001 0.000 0.294 312 T C -0.259 174.430 174.700 -0.018 0.000 1.004 312 T CA -0.564 61.520 62.100 -0.026 0.000 1.106 312 T CB 0.937 69.799 68.868 -0.010 0.000 0.949 312 T HN 0.342 nan 8.240 nan 0.000 0.520 313 I N 2.027 122.589 120.570 -0.014 0.000 2.498 313 I HA 0.714 4.884 4.170 -0.001 0.000 0.290 313 I C 0.722 176.843 176.117 0.007 0.000 1.032 313 I CA -0.593 60.705 61.300 -0.004 0.000 1.073 313 I CB 1.830 39.820 38.000 -0.016 0.000 1.251 313 I HN 1.086 nan 8.210 nan 0.000 0.426 314 G N 4.671 113.484 108.800 0.020 0.000 2.455 314 G HA2 0.064 4.023 3.960 -0.001 0.000 0.223 314 G HA3 0.064 4.023 3.960 -0.001 0.000 0.223 314 G C -1.610 173.313 174.900 0.038 0.000 1.226 314 G CA -0.891 44.223 45.100 0.023 0.000 0.948 314 G HN 0.561 nan 8.290 nan 0.000 0.478 315 N N 1.533 120.255 118.700 0.037 0.000 2.530 315 N HA 0.405 5.144 4.740 -0.001 0.000 0.277 315 N C -1.827 173.721 175.510 0.063 0.000 1.168 315 N CA -1.284 51.796 53.050 0.049 0.000 0.979 315 N CB 2.052 40.563 38.487 0.040 0.000 1.141 315 N HN 0.110 nan 8.380 nan 0.000 0.459 316 P HA -0.216 nan 4.420 nan 0.000 0.216 316 P C 0.799 178.172 177.300 0.121 0.000 1.150 316 P CA 1.207 64.370 63.100 0.104 0.000 0.837 316 P CB 0.154 31.920 31.700 0.111 0.000 0.786 317 E N -0.831 119.430 120.200 0.101 0.000 2.409 317 E HA -0.141 4.208 4.350 -0.001 0.000 0.198 317 E C 0.616 177.221 176.600 0.010 0.000 1.024 317 E CA 1.007 57.449 56.400 0.070 0.000 0.861 317 E CB -0.859 28.863 29.700 0.036 0.000 0.788 317 E HN 0.363 nan 8.360 nan 0.000 0.521 318 D N 1.258 121.674 120.400 0.028 0.000 2.363 318 D HA 0.012 4.651 4.640 -0.001 0.000 0.214 318 D C -0.342 175.972 176.300 0.024 0.000 1.093 318 D CA -0.040 53.965 54.000 0.009 0.000 0.837 318 D CB 0.214 41.019 40.800 0.008 0.000 0.948 318 D HN 0.021 nan 8.370 nan 0.000 0.507 319 D N 0.589 121.022 120.400 0.055 0.000 2.837 319 D HA -0.171 4.468 4.640 -0.001 0.000 0.230 319 D C 0.250 176.579 176.300 0.048 0.000 1.152 319 D CA 0.664 54.702 54.000 0.063 0.000 0.736 319 D CB -1.308 39.525 40.800 0.055 0.000 1.084 319 D HN 0.283 nan 8.370 nan 0.000 0.429 320 A N 0.374 123.224 122.820 0.049 0.000 2.445 320 A HA 0.136 4.455 4.320 -0.001 0.000 0.242 320 A C 1.379 178.996 177.584 0.055 0.000 1.075 320 A CA 0.078 52.140 52.037 0.041 0.000 0.777 320 A CB 0.577 19.600 19.000 0.038 0.000 1.013 320 A HN 0.004 nan 8.150 nan 0.000 0.493 321 D N 0.497 120.922 120.400 0.043 0.000 2.097 321 D HA -0.078 4.562 4.640 -0.001 0.000 0.195 321 D C 0.494 176.846 176.300 0.086 0.000 0.989 321 D CA 1.418 55.453 54.000 0.059 0.000 0.827 321 D CB -0.071 40.747 40.800 0.031 0.000 0.966 321 D HN 0.391 nan 8.370 nan 0.000 0.456 322 I N 2.087 122.694 120.570 0.061 0.000 2.328 322 I HA 0.148 4.317 4.170 -0.001 0.000 0.287 322 I C 0.600 176.757 176.117 0.067 0.000 1.012 322 I CA -0.192 61.149 61.300 0.069 0.000 1.195 322 I CB 0.767 38.790 38.000 0.038 0.000 1.350 322 I HN -0.146 nan 8.210 nan 0.000 0.464 323 T N 4.376 118.983 114.554 0.089 0.000 2.949 323 T HA 0.656 5.006 4.350 -0.001 0.000 0.287 323 T C -2.774 171.966 174.700 0.066 0.000 1.034 323 T CA -2.362 59.791 62.100 0.088 0.000 1.018 323 T CB 1.736 70.685 68.868 0.135 0.000 1.135 323 T HN 0.146 nan 8.240 nan 0.000 0.532 324 P HA 0.200 nan 4.420 nan 0.000 0.267 324 P C -0.171 177.150 177.300 0.035 0.000 1.200 324 P CA -0.368 62.758 63.100 0.044 0.000 0.772 324 P CB 0.304 32.031 31.700 0.046 0.000 0.855 325 L N 2.773 124.006 121.223 0.017 0.000 2.476 325 L HA 0.054 4.393 4.340 -0.001 0.000 0.264 325 L C 2.067 178.927 176.870 -0.016 0.000 1.224 325 L CA -0.319 54.518 54.840 -0.006 0.000 0.821 325 L CB -0.055 42.011 42.059 0.011 0.000 1.101 325 L HN 0.371 nan 8.230 nan 0.000 0.488 326 I N 0.521 121.050 120.570 -0.067 0.000 2.236 326 I HA -0.254 3.915 4.170 -0.001 0.000 0.249 326 I C 0.572 176.616 176.117 -0.121 0.000 1.102 326 I CA 1.753 62.966 61.300 -0.145 0.000 1.365 326 I CB -0.297 37.363 38.000 -0.566 0.000 1.051 326 I HN 0.915 nan 8.210 nan 0.000 0.420 327 D N -4.617 115.720 120.400 -0.105 0.000 2.692 327 D HA 0.173 4.812 4.640 -0.001 0.000 0.303 327 D C 0.584 176.867 176.300 -0.029 0.000 1.278 327 D CA -0.028 53.934 54.000 -0.063 0.000 0.852 327 D CB 0.244 40.993 40.800 -0.084 0.000 1.375 327 D HN -0.203 nan 8.370 nan 0.000 0.453 328 T N -0.741 113.803 114.554 -0.017 0.000 2.746 328 T HA -0.131 4.218 4.350 -0.001 0.000 0.267 328 T C 1.484 176.193 174.700 0.014 0.000 1.039 328 T CA 1.226 63.326 62.100 -0.000 0.000 1.142 328 T CB -0.193 68.672 68.868 -0.004 0.000 0.866 328 T HN 0.345 nan 8.240 nan 0.000 0.444 329 K N 1.365 121.767 120.400 0.003 0.000 2.063 329 K HA -0.064 4.256 4.320 -0.001 0.000 0.208 329 K C 2.511 179.143 176.600 0.054 0.000 1.048 329 K CA 1.395 57.691 56.287 0.016 0.000 0.928 329 K CB -0.560 31.931 32.500 -0.016 0.000 0.713 329 K HN 0.277 nan 8.250 nan 0.000 0.442 330 S N 0.556 116.275 115.700 0.032 0.000 2.368 330 S HA -0.106 4.363 4.470 -0.001 0.000 0.225 330 S C 2.074 176.761 174.600 0.145 0.000 1.030 330 S CA 1.213 59.469 58.200 0.093 0.000 0.999 330 S CB -0.247 62.970 63.200 0.030 0.000 0.844 330 S HN 0.506 nan 8.310 nan 0.000 0.459 331 A N 2.015 124.884 122.820 0.082 0.000 1.933 331 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 331 A C 1.797 179.428 177.584 0.079 0.000 1.175 331 A CA 1.630 53.710 52.037 0.072 0.000 0.628 331 A CB -0.633 18.392 19.000 0.042 0.000 0.814 331 A HN 0.339 nan 8.150 nan 0.000 0.444 332 D N -1.573 118.878 120.400 0.085 0.000 2.117 332 D HA -0.167 4.473 4.640 -0.001 0.000 0.197 332 D C 1.683 178.052 176.300 0.116 0.000 0.987 332 D CA 1.583 55.633 54.000 0.083 0.000 0.829 332 D CB -0.497 40.349 40.800 0.077 0.000 0.961 332 D HN 0.665 nan 8.370 nan 0.000 0.460 333 Y N 1.352 121.670 120.300 0.030 0.000 2.145 333 Y HA -0.246 4.303 4.550 -0.001 0.000 0.286 333 Y C 2.251 178.182 175.900 0.052 0.000 1.145 333 Y CA 1.263 59.387 58.100 0.039 0.000 1.148 333 Y CB -0.129 38.356 38.460 0.041 0.000 0.981 333 Y HN -0.213 nan 8.280 nan 0.000 0.507 334 V N 0.691 120.594 119.914 -0.017 0.000 2.407 334 V HA -0.292 3.828 4.120 -0.001 0.000 0.248 334 V C 2.246 178.303 176.094 -0.061 0.000 1.055 334 V CA 2.254 64.504 62.300 -0.083 0.000 1.049 334 V CB -0.675 31.178 31.823 0.050 0.000 0.662 334 V HN 0.488 nan 8.190 nan 0.000 0.455 335 E N 0.324 120.519 120.200 -0.009 0.000 2.150 335 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 335 E C 2.251 178.843 176.600 -0.014 0.000 0.985 335 E CA 1.191 57.597 56.400 0.010 0.000 0.814 335 E CB -0.359 29.357 29.700 0.027 0.000 0.752 335 E HN 0.582 nan 8.360 nan 0.000 0.466 336 G N 0.879 109.650 108.800 -0.048 0.000 2.408 336 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.217 336 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.217 336 G C 1.525 176.363 174.900 -0.104 0.000 1.150 336 G CA 0.424 45.490 45.100 -0.057 0.000 0.776 336 G HN 0.192 nan 8.290 nan 0.000 0.542 337 L N -0.007 121.103 121.223 -0.189 0.000 2.093 337 L HA 0.032 4.371 4.340 -0.001 0.000 0.208 337 L C 2.817 179.613 176.870 -0.123 0.000 1.085 337 L CA 0.569 55.294 54.840 -0.191 0.000 0.755 337 L CB -0.279 41.618 42.059 -0.269 0.000 0.904 337 L HN 0.196 nan 8.230 nan 0.000 0.435 338 I N -0.023 120.528 120.570 -0.031 0.000 2.179 338 I HA -0.322 3.847 4.170 -0.001 0.000 0.242 338 I C 1.997 178.144 176.117 0.050 0.000 1.088 338 I CA 1.746 63.112 61.300 0.110 0.000 1.357 338 I CB -0.390 37.727 38.000 0.194 0.000 1.051 338 I HN 0.323 nan 8.210 nan 0.000 0.409 339 N N 0.354 119.069 118.700 0.024 0.000 2.223 339 N HA -0.236 4.504 4.740 -0.001 0.000 0.185 339 N C 1.470 176.955 175.510 -0.042 0.000 1.016 339 N CA 1.356 54.416 53.050 0.016 0.000 0.863 339 N CB -0.085 38.411 38.487 0.014 0.000 0.983 339 N HN 0.345 nan 8.380 nan 0.000 0.429 340 D N 0.320 120.669 120.400 -0.085 0.000 2.117 340 D HA -0.079 4.560 4.640 -0.001 0.000 0.197 340 D C 1.911 178.110 176.300 -0.169 0.000 0.987 340 D CA 1.236 55.176 54.000 -0.101 0.000 0.829 340 D CB 0.012 40.756 40.800 -0.093 0.000 0.961 340 D HN 0.271 nan 8.370 nan 0.000 0.460 341 A N 0.220 122.843 122.820 -0.328 0.000 1.898 341 A HA -0.219 4.100 4.320 -0.001 0.000 0.216 341 A C 2.136 179.478 177.584 -0.403 0.000 1.181 341 A CA 1.547 53.251 52.037 -0.555 0.000 0.620 341 A CB -0.950 17.291 19.000 -1.266 0.000 0.819 341 A HN 0.393 nan 8.150 nan 0.000 0.442 342 N N -0.405 118.152 118.700 -0.237 0.000 2.084 342 N HA -0.184 4.556 4.740 -0.001 0.000 0.190 342 N C 0.903 176.423 175.510 0.017 0.000 1.030 342 N CA 1.605 54.689 53.050 0.057 0.000 0.849 342 N CB -0.171 38.433 38.487 0.195 0.000 1.012 342 N HN 0.352 nan 8.380 nan 0.000 0.423 343 D N 0.618 121.011 120.400 -0.011 0.000 2.219 343 D HA -0.074 4.565 4.640 -0.001 0.000 0.205 343 D C 1.218 177.509 176.300 -0.015 0.000 0.970 343 D CA 0.997 54.994 54.000 -0.005 0.000 0.851 343 D CB -0.056 40.739 40.800 -0.007 0.000 0.943 343 D HN 0.307 nan 8.370 nan 0.000 0.488 344 K N -0.608 119.767 120.400 -0.041 0.000 2.487 344 K HA 0.186 4.505 4.320 -0.001 0.000 0.192 344 K C 0.952 177.537 176.600 -0.025 0.000 1.027 344 K CA 0.451 56.716 56.287 -0.036 0.000 1.054 344 K CB 0.679 33.147 32.500 -0.053 0.000 0.824 344 K HN 0.151 nan 8.250 nan 0.000 0.510 345 G N 0.750 109.541 108.800 -0.014 0.000 2.144 345 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.218 345 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.218 345 G C 0.111 175.026 174.900 0.024 0.000 0.988 345 G CA -0.098 45.009 45.100 0.011 0.000 0.659 345 G HN 0.403 nan 8.290 nan 0.000 0.522 346 A N 0.248 123.071 122.820 0.005 0.000 2.407 346 A HA 0.652 4.971 4.320 -0.001 0.000 0.248 346 A C 0.825 178.540 177.584 0.218 0.000 1.082 346 A CA 0.976 53.048 52.037 0.058 0.000 0.785 346 A CB 0.327 19.266 19.000 -0.102 0.000 1.020 346 A HN 0.803 nan 8.150 nan 0.000 0.489 347 T N 2.600 117.276 114.554 0.204 0.000 2.743 347 T HA 0.415 4.764 4.350 -0.001 0.000 0.290 347 T C 0.506 175.314 174.700 0.180 0.000 0.908 347 T CA 0.573 62.770 62.100 0.161 0.000 1.092 347 T CB 0.019 68.937 68.868 0.083 0.000 0.882 347 T HN 0.903 nan 8.240 nan 0.000 0.531 348 A N 4.179 127.059 122.820 0.100 0.000 2.354 348 A HA 0.447 4.766 4.320 -0.001 0.000 0.281 348 A C 0.931 178.406 177.584 -0.182 0.000 1.174 348 A CA -0.451 51.436 52.037 -0.251 0.000 0.828 348 A CB -0.050 18.801 19.000 -0.248 0.000 1.099 348 A HN 0.968 nan 8.150 nan 0.000 0.516 349 L N 2.356 123.443 121.223 -0.225 0.000 2.700 349 L HA 0.193 4.533 4.340 -0.001 0.000 0.234 349 L C -0.101 176.679 176.870 -0.150 0.000 1.156 349 L CA 0.247 55.005 54.840 -0.136 0.000 0.946 349 L CB -0.113 41.892 42.059 -0.090 0.000 1.216 349 L HN 0.748 nan 8.230 nan 0.000 0.493 350 T N -1.479 112.952 114.554 -0.206 0.000 2.932 350 T HA 0.219 4.569 4.350 -0.001 0.000 0.318 350 T C -0.616 173.983 174.700 -0.169 0.000 1.265 350 T CA -0.867 61.130 62.100 -0.171 0.000 1.036 350 T CB 2.207 70.968 68.868 -0.178 0.000 1.209 350 T HN 0.172 nan 8.240 nan 0.000 0.484 351 E N 1.614 121.746 120.200 -0.114 0.000 2.418 351 E HA 0.318 4.667 4.350 -0.001 0.000 0.261 351 E C -0.809 175.742 176.600 -0.082 0.000 1.070 351 E CA -0.463 55.886 56.400 -0.084 0.000 0.931 351 E CB 0.523 30.189 29.700 -0.057 0.000 0.954 351 E HN 0.540 nan 8.360 nan 0.000 0.439 352 I N 2.345 122.884 120.570 -0.050 0.000 2.304 352 I HA 0.240 4.409 4.170 -0.001 0.000 0.291 352 I C 0.167 176.280 176.117 -0.007 0.000 1.018 352 I CA -0.293 60.995 61.300 -0.020 0.000 1.260 352 I CB 0.612 38.624 38.000 0.020 0.000 1.390 352 I HN 0.525 nan 8.210 nan 0.000 0.475 353 K N 7.226 127.623 120.400 -0.005 0.000 2.523 353 K HA 0.589 4.908 4.320 -0.001 0.000 0.257 353 K C -1.371 175.234 176.600 0.007 0.000 0.932 353 K CA -0.869 55.417 56.287 -0.001 0.000 0.812 353 K CB 2.487 34.980 32.500 -0.011 0.000 1.326 353 K HN 0.573 nan 8.250 nan 0.000 0.433 354 R N 3.066 123.572 120.500 0.010 0.000 2.533 354 R HA 0.276 4.615 4.340 -0.001 0.000 0.288 354 R C -1.479 174.828 176.300 0.011 0.000 1.039 354 R CA -0.468 55.641 56.100 0.015 0.000 0.909 354 R CB 1.837 32.149 30.300 0.020 0.000 1.195 354 R HN 0.692 nan 8.270 nan 0.000 0.438 355 E N 2.797 123.004 120.200 0.012 0.000 2.216 355 E HA 0.322 4.672 4.350 -0.001 0.000 0.260 355 E C 0.082 176.689 176.600 0.013 0.000 0.880 355 E CA -0.046 56.360 56.400 0.010 0.000 0.765 355 E CB 1.937 31.642 29.700 0.008 0.000 1.174 355 E HN 0.947 nan 8.360 nan 0.000 0.417 356 G N 4.440 113.246 108.800 0.011 0.000 2.602 356 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.310 356 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.310 356 G C 0.494 175.403 174.900 0.014 0.000 1.183 356 G CA 0.367 45.473 45.100 0.011 0.000 0.979 356 G HN 0.576 nan 8.290 nan 0.000 0.545 357 N N 0.383 119.093 118.700 0.017 0.000 2.235 357 N HA 0.292 5.031 4.740 -0.001 0.000 0.231 357 N C -0.132 175.393 175.510 0.024 0.000 1.177 357 N CA -0.049 53.012 53.050 0.020 0.000 0.874 357 N CB 0.757 39.253 38.487 0.015 0.000 1.097 357 N HN 0.468 nan 8.380 nan 0.000 0.518 358 L N 2.250 123.488 121.223 0.024 0.000 2.259 358 L HA 0.428 4.767 4.340 -0.001 0.000 0.288 358 L C -0.674 176.211 176.870 0.024 0.000 1.051 358 L CA -0.203 54.652 54.840 0.026 0.000 0.824 358 L CB 0.202 42.276 42.059 0.024 0.000 1.206 358 L HN -0.080 nan 8.230 nan 0.000 0.429 359 I N 4.817 125.405 120.570 0.030 0.000 2.321 359 I HA 0.195 4.364 4.170 -0.001 0.000 0.291 359 I C 0.150 176.285 176.117 0.031 0.000 0.998 359 I CA -0.329 60.991 61.300 0.033 0.000 1.227 359 I CB 1.086 39.114 38.000 0.045 0.000 1.368 359 I HN 0.577 nan 8.210 nan 0.000 0.466 360 C N 8.387 127.695 119.300 0.014 0.000 2.676 360 C HA 0.174 4.633 4.460 -0.001 0.000 0.416 360 C C -1.587 173.404 174.990 0.002 0.000 1.299 360 C CA -0.652 58.363 59.018 -0.005 0.000 2.048 360 C CB -0.068 27.657 27.740 -0.026 0.000 2.713 360 C HN 0.545 nan 8.230 nan 0.000 0.624 361 P HA 0.250 nan 4.420 nan 0.000 0.267 361 P C -0.775 176.495 177.300 -0.051 0.000 1.205 361 P CA 0.532 63.621 63.100 -0.018 0.000 0.765 361 P CB 0.662 32.179 31.700 -0.304 0.000 0.828 362 I N 3.532 124.145 120.570 0.071 0.000 2.619 362 I HA 0.390 4.559 4.170 -0.001 0.000 0.292 362 I C -1.502 174.619 176.117 0.006 0.000 1.100 362 I CA -1.517 59.749 61.300 -0.057 0.000 1.043 362 I CB 2.130 40.035 38.000 -0.158 0.000 1.239 362 I HN 0.127 nan 8.210 nan 0.000 0.420 363 L N 7.681 128.829 121.223 -0.126 0.000 2.307 363 L HA 0.602 4.941 4.340 -0.001 0.000 0.284 363 L C -1.860 174.886 176.870 -0.206 0.000 1.023 363 L CA 0.135 54.949 54.840 -0.043 0.000 0.810 363 L CB 1.272 43.323 42.059 -0.013 0.000 1.231 363 L HN 0.464 nan 8.230 nan 0.000 0.423 364 F N 3.612 123.578 119.950 0.027 0.000 2.467 364 F HA 0.406 4.932 4.527 -0.001 0.000 0.336 364 F C 0.029 175.825 175.800 -0.007 0.000 1.123 364 F CA -0.558 57.445 58.000 0.004 0.000 0.964 364 F CB 1.698 40.694 39.000 -0.007 0.000 1.136 364 F HN 0.504 nan 8.300 nan 0.000 0.447 365 D N 2.452 122.970 120.400 0.196 0.000 2.384 365 D HA 0.348 4.988 4.640 -0.001 0.000 0.250 365 D C -0.260 176.096 176.300 0.093 0.000 1.029 365 D CA -0.314 53.748 54.000 0.102 0.000 0.990 365 D CB 1.010 41.844 40.800 0.057 0.000 1.175 365 D HN 0.310 nan 8.370 nan 0.000 0.532 366 K N -0.064 120.364 120.400 0.047 0.000 3.129 366 K HA -0.084 4.235 4.320 -0.001 0.000 0.273 366 K C -0.697 175.908 176.600 0.009 0.000 1.123 366 K CA 0.231 56.535 56.287 0.027 0.000 0.800 366 K CB -2.505 30.015 32.500 0.035 0.000 1.238 366 K HN 0.245 nan 8.250 nan 0.000 0.492 367 V N 1.832 121.742 119.914 -0.006 0.000 2.508 367 V HA 0.148 4.267 4.120 -0.001 0.000 0.281 367 V C 1.347 177.400 176.094 -0.067 0.000 1.041 367 V CA 0.277 62.544 62.300 -0.056 0.000 1.016 367 V CB 1.300 33.076 31.823 -0.079 0.000 0.984 367 V HN 0.476 nan 8.190 nan 0.000 0.478 368 T N 0.503 115.020 114.554 -0.063 0.000 2.952 368 T HA 0.204 4.554 4.350 -0.001 0.000 0.286 368 T C 1.129 175.810 174.700 -0.032 0.000 1.024 368 T CA 0.139 62.219 62.100 -0.033 0.000 1.029 368 T CB 1.537 70.404 68.868 -0.001 0.000 1.094 368 T HN 0.599 nan 8.240 nan 0.000 0.515 369 T N -0.609 113.972 114.554 0.045 0.000 3.051 369 T HA -0.082 4.267 4.350 -0.001 0.000 0.269 369 T C 1.158 176.059 174.700 0.334 0.000 1.127 369 T CA 1.545 63.775 62.100 0.217 0.000 1.107 369 T CB -0.898 68.195 68.868 0.375 0.000 0.898 369 T HN 0.714 nan 8.240 nan 0.000 0.517 370 D N -0.104 120.391 120.400 0.159 0.000 2.317 370 D HA 0.171 4.810 4.640 -0.001 0.000 0.211 370 D C 0.421 176.783 176.300 0.102 0.000 0.966 370 D CA 0.501 54.578 54.000 0.127 0.000 0.876 370 D CB 0.058 40.897 40.800 0.065 0.000 0.927 370 D HN 0.475 nan 8.370 nan 0.000 0.519 371 M N -0.161 119.474 119.600 0.059 0.000 2.216 371 M HA 0.302 4.781 4.480 -0.001 0.000 0.356 371 M C 1.231 177.562 176.300 0.052 0.000 1.205 371 M CA -0.307 54.993 55.300 -0.000 0.000 1.122 371 M CB 1.597 34.137 32.600 -0.101 0.000 1.571 371 M HN -0.224 nan 8.290 nan 0.000 0.464 372 R N 0.792 121.319 120.500 0.045 0.000 2.105 372 R HA -0.161 4.178 4.340 -0.001 0.000 0.239 372 R C 1.809 178.139 176.300 0.050 0.000 1.135 372 R CA 1.149 57.306 56.100 0.096 0.000 0.967 372 R CB -0.442 29.884 30.300 0.044 0.000 0.861 372 R HN 0.542 nan 8.270 nan 0.000 0.442 373 L N 0.648 121.833 121.223 -0.064 0.000 2.353 373 L HA -0.074 4.265 4.340 -0.001 0.000 0.220 373 L C 2.003 178.788 176.870 -0.141 0.000 1.133 373 L CA 1.485 56.266 54.840 -0.099 0.000 0.798 373 L CB -0.348 41.611 42.059 -0.166 0.000 0.922 373 L HN 0.117 nan 8.230 nan 0.000 0.445 374 A N -2.105 120.563 122.820 -0.253 0.000 2.067 374 A HA -0.088 4.232 4.320 -0.001 0.000 0.217 374 A C 1.612 178.749 177.584 -0.745 0.000 1.156 374 A CA 1.333 53.025 52.037 -0.574 0.000 0.683 374 A CB -0.622 17.892 19.000 -0.810 0.000 0.808 374 A HN 0.661 nan 8.150 nan 0.000 0.455 375 W N -0.598 120.737 121.300 0.059 0.000 3.471 375 W HA 0.262 4.921 4.660 -0.001 0.000 0.230 375 W C 0.333 176.960 176.519 0.180 0.000 1.105 375 W CA -0.397 57.012 57.345 0.107 0.000 1.631 375 W CB 0.201 29.708 29.460 0.079 0.000 0.848 375 W HN 0.026 nan 8.180 nan 0.000 0.766 376 E N 2.323 122.742 120.200 0.365 0.000 2.360 376 E HA 0.033 4.382 4.350 -0.001 0.000 0.269 376 E C -0.255 176.514 176.600 0.282 0.000 1.022 376 E CA -0.076 56.534 56.400 0.350 0.000 0.887 376 E CB 0.872 30.756 29.700 0.307 0.000 0.990 376 E HN 0.012 nan 8.360 nan 0.000 0.426 377 E N 4.647 125.036 120.200 0.315 0.000 2.166 377 E HA 0.034 4.383 4.350 -0.001 0.000 0.279 377 E C -1.842 174.957 176.600 0.332 0.000 1.095 377 E CA -1.735 54.779 56.400 0.191 0.000 0.888 377 E CB 0.683 30.390 29.700 0.013 0.000 1.041 377 E HN 0.246 nan 8.360 nan 0.000 0.414 378 P HA 0.019 nan 4.420 nan 0.000 0.217 378 P C -0.266 177.293 177.300 0.432 0.000 1.154 378 P CA 0.130 63.402 63.100 0.286 0.000 0.841 378 P CB 0.136 31.892 31.700 0.094 0.000 0.790 379 F N -0.609 119.404 119.950 0.105 0.000 2.983 379 F HA -0.069 4.457 4.527 -0.001 0.000 0.288 379 F C 0.601 176.442 175.800 0.069 0.000 0.980 379 F CA 0.989 59.044 58.000 0.090 0.000 0.965 379 F CB -1.469 37.621 39.000 0.151 0.000 0.967 379 F HN 0.087 nan 8.300 nan 0.000 0.800 380 G N 0.027 108.866 108.800 0.064 0.000 2.677 380 G HA2 0.623 4.582 3.960 -0.001 0.000 0.291 380 G HA3 0.623 4.582 3.960 -0.001 0.000 0.291 380 G C -3.081 171.820 174.900 0.002 0.000 1.435 380 G CA -0.911 44.213 45.100 0.039 0.000 0.826 380 G HN -0.133 nan 8.290 nan 0.000 0.491 381 P HA 0.250 nan 4.420 nan 0.000 0.226 381 P C -0.508 176.934 177.300 0.237 0.000 1.783 381 P CA 0.029 63.237 63.100 0.179 0.000 0.980 381 P CB 0.553 32.411 31.700 0.263 0.000 1.967 382 V N 3.790 123.748 119.914 0.074 0.000 2.569 382 V HA 0.489 4.609 4.120 -0.001 0.000 0.301 382 V C -1.408 174.694 176.094 0.013 0.000 1.044 382 V CA -1.139 61.236 62.300 0.125 0.000 0.874 382 V CB 2.285 34.198 31.823 0.150 0.000 1.002 382 V HN 0.069 nan 8.190 nan 0.000 0.424 383 L N 10.231 131.498 121.223 0.073 0.000 2.349 383 L HA 0.836 5.176 4.340 -0.001 0.000 0.278 383 L C -2.644 174.285 176.870 0.097 0.000 0.996 383 L CA -1.680 53.159 54.840 -0.002 0.000 0.825 383 L CB 2.467 44.483 42.059 -0.072 0.000 1.243 383 L HN 0.504 nan 8.230 nan 0.000 0.412 384 P HA 0.343 nan 4.420 nan 0.000 0.294 384 P C -1.235 176.071 177.300 0.011 0.000 1.294 384 P CA -0.441 62.690 63.100 0.050 0.000 0.827 384 P CB 1.832 33.510 31.700 -0.037 0.000 0.992 385 I N 4.714 125.302 120.570 0.030 0.000 2.355 385 I HA 0.393 4.563 4.170 -0.001 0.000 0.288 385 I C 0.548 176.657 176.117 -0.014 0.000 0.999 385 I CA -0.822 60.482 61.300 0.007 0.000 1.163 385 I CB 0.975 38.988 38.000 0.023 0.000 1.316 385 I HN 0.261 nan 8.210 nan 0.000 0.454 386 I N 6.381 126.929 120.570 -0.037 0.000 2.355 386 I HA 0.359 4.528 4.170 -0.001 0.000 0.288 386 I C 0.341 176.444 176.117 -0.024 0.000 0.999 386 I CA -0.695 60.576 61.300 -0.047 0.000 1.163 386 I CB 1.098 39.042 38.000 -0.093 0.000 1.316 386 I HN 0.388 nan 8.210 nan 0.000 0.454 387 R N 5.352 125.845 120.500 -0.012 0.000 2.298 387 R HA 0.466 4.805 4.340 -0.001 0.000 0.310 387 R C -0.411 175.890 176.300 0.001 0.000 1.068 387 R CA -0.390 55.709 56.100 -0.002 0.000 0.957 387 R CB 1.225 31.527 30.300 0.003 0.000 1.003 387 R HN 0.545 nan 8.270 nan 0.000 0.454 388 V N -0.662 119.256 119.914 0.006 0.000 3.019 388 V HA 0.524 4.643 4.120 -0.001 0.000 0.317 388 V C 0.719 176.822 176.094 0.015 0.000 1.094 388 V CA -0.603 61.704 62.300 0.012 0.000 1.000 388 V CB 2.067 33.898 31.823 0.014 0.000 1.060 388 V HN 0.900 nan 8.190 nan 0.000 0.443 389 T N -1.530 113.035 114.554 0.017 0.000 3.054 389 T HA 0.428 4.778 4.350 -0.001 0.000 0.255 389 T C 0.536 175.247 174.700 0.019 0.000 1.035 389 T CA 0.486 62.597 62.100 0.018 0.000 0.941 389 T CB -0.474 68.404 68.868 0.017 0.000 1.026 389 T HN 1.681 nan 8.240 nan 0.000 0.533 390 S N 0.041 115.753 115.700 0.021 0.000 2.567 390 S HA 0.424 4.893 4.470 -0.001 0.000 0.270 390 S C 0.774 175.387 174.600 0.022 0.000 1.152 390 S CA -0.259 57.954 58.200 0.021 0.000 0.835 390 S CB 1.328 64.541 63.200 0.021 0.000 1.115 390 S HN 0.527 nan 8.310 nan 0.000 0.459 391 V N -0.161 119.766 119.914 0.022 0.000 2.626 391 V HA 0.004 4.123 4.120 -0.001 0.000 0.252 391 V C 1.861 177.968 176.094 0.021 0.000 1.067 391 V CA 2.193 64.505 62.300 0.021 0.000 1.081 391 V CB -1.254 30.580 31.823 0.019 0.000 0.686 391 V HN 0.848 nan 8.190 nan 0.000 0.468 392 E N 1.037 121.250 120.200 0.022 0.000 2.058 392 E HA -0.202 4.148 4.350 -0.001 0.000 0.194 392 E C 2.204 178.821 176.600 0.028 0.000 0.997 392 E CA 1.944 58.358 56.400 0.023 0.000 0.801 392 E CB -0.386 29.327 29.700 0.022 0.000 0.746 392 E HN 0.877 nan 8.360 nan 0.000 0.450 393 E N 0.066 120.284 120.200 0.029 0.000 2.072 393 E HA -0.185 4.164 4.350 -0.001 0.000 0.191 393 E C 1.990 178.612 176.600 0.038 0.000 0.985 393 E CA 0.997 57.417 56.400 0.035 0.000 0.801 393 E CB -0.121 29.598 29.700 0.031 0.000 0.750 393 E HN 0.241 nan 8.360 nan 0.000 0.452 394 A N 1.162 124.000 122.820 0.030 0.000 1.908 394 A HA -0.182 4.137 4.320 -0.001 0.000 0.218 394 A C 2.166 179.771 177.584 0.035 0.000 1.181 394 A CA 1.456 53.510 52.037 0.028 0.000 0.627 394 A CB -0.657 18.358 19.000 0.024 0.000 0.818 394 A HN 0.353 nan 8.150 nan 0.000 0.445 395 I N -0.584 120.005 120.570 0.032 0.000 2.226 395 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 395 I C 2.509 178.656 176.117 0.050 0.000 1.100 395 I CA 1.602 62.922 61.300 0.033 0.000 1.374 395 I CB -0.510 37.504 38.000 0.023 0.000 1.057 395 I HN 0.439 nan 8.210 nan 0.000 0.413 396 E N 1.052 121.284 120.200 0.054 0.000 2.038 396 E HA -0.220 4.130 4.350 -0.001 0.000 0.195 396 E C 2.296 178.964 176.600 0.113 0.000 1.000 396 E CA 1.435 57.877 56.400 0.070 0.000 0.803 396 E CB -0.117 29.621 29.700 0.064 0.000 0.750 396 E HN 0.474 nan 8.360 nan 0.000 0.448 397 I N 0.600 121.241 120.570 0.118 0.000 2.179 397 I HA -0.274 3.895 4.170 -0.001 0.000 0.242 397 I C 2.694 178.922 176.117 0.185 0.000 1.088 397 I CA 0.813 62.216 61.300 0.172 0.000 1.357 397 I CB -0.328 37.717 38.000 0.075 0.000 1.051 397 I HN 0.081 nan 8.210 nan 0.000 0.409 398 S N 1.115 116.881 115.700 0.109 0.000 2.359 398 S HA -0.187 4.282 4.470 -0.001 0.000 0.224 398 S C 1.831 176.516 174.600 0.141 0.000 1.035 398 S CA 1.781 60.044 58.200 0.104 0.000 1.018 398 S CB -0.277 62.959 63.200 0.061 0.000 0.876 398 S HN 0.404 nan 8.310 nan 0.000 0.448 399 N N 1.017 119.785 118.700 0.114 0.000 2.381 399 N HA -0.020 4.719 4.740 -0.001 0.000 0.182 399 N C 1.535 177.111 175.510 0.110 0.000 1.025 399 N CA 0.704 53.810 53.050 0.094 0.000 0.888 399 N CB -0.370 38.151 38.487 0.057 0.000 0.965 399 N HN 0.323 nan 8.380 nan 0.000 0.438 400 K N 1.201 121.701 120.400 0.167 0.000 2.283 400 K HA 0.043 4.363 4.320 -0.001 0.000 0.202 400 K C 0.585 177.238 176.600 0.087 0.000 1.048 400 K CA 0.143 56.499 56.287 0.115 0.000 0.948 400 K CB -0.340 32.263 32.500 0.171 0.000 0.742 400 K HN 0.022 nan 8.250 nan 0.000 0.458 401 S N 0.526 116.412 115.700 0.310 0.000 2.579 401 S HA -0.035 4.434 4.470 -0.001 0.000 0.275 401 S C 1.077 175.733 174.600 0.092 0.000 1.345 401 S CA 0.036 58.426 58.200 0.316 0.000 1.031 401 S CB 0.608 64.073 63.200 0.440 0.000 0.892 401 S HN 0.463 nan 8.310 nan 0.000 0.529 402 E N 2.050 122.231 120.200 -0.031 0.000 2.358 402 E HA -0.052 4.298 4.350 -0.001 0.000 0.195 402 E C -0.532 175.953 176.600 -0.191 0.000 1.010 402 E CA 0.610 56.894 56.400 -0.192 0.000 0.856 402 E CB -0.154 29.327 29.700 -0.365 0.000 0.795 402 E HN 0.685 nan 8.360 nan 0.000 0.504 403 Y N 0.228 120.581 120.300 0.088 0.000 2.320 403 Y HA 0.544 5.093 4.550 -0.001 0.000 0.324 403 Y C 0.952 176.887 175.900 0.060 0.000 1.190 403 Y CA -0.280 57.865 58.100 0.076 0.000 1.215 403 Y CB 2.070 40.590 38.460 0.100 0.000 1.221 403 Y HN 0.031 nan 8.280 nan 0.000 0.486 404 G N 2.094 111.020 108.800 0.210 0.000 4.677 404 G HA2 0.235 4.194 3.960 -0.001 0.000 0.225 404 G HA3 0.235 4.194 3.960 -0.001 0.000 0.225 404 G C -0.240 174.692 174.900 0.053 0.000 0.876 404 G CA -0.198 44.965 45.100 0.105 0.000 0.652 404 G HN 0.571 nan 8.290 nan 0.000 0.481 405 L N -0.175 121.086 121.223 0.063 0.000 2.056 405 L HA 0.502 4.841 4.340 -0.001 0.000 0.202 405 L C 1.022 177.893 176.870 0.002 0.000 1.086 405 L CA 1.803 56.642 54.840 -0.002 0.000 0.758 405 L CB -0.253 41.828 42.059 0.037 0.000 0.912 405 L HN 0.370 nan 8.230 nan 0.000 0.446 406 Q N -1.700 118.133 119.800 0.053 0.000 2.553 406 Q HA 0.718 5.057 4.340 -0.001 0.000 0.293 406 Q C -1.604 174.431 176.000 0.059 0.000 1.038 406 Q CA -0.615 55.231 55.803 0.071 0.000 0.777 406 Q CB 2.303 31.134 28.738 0.156 0.000 1.487 406 Q HN 0.312 nan 8.270 nan 0.000 0.426 407 A N 0.565 123.415 122.820 0.050 0.000 2.574 407 A HA 0.744 5.063 4.320 -0.001 0.000 0.297 407 A C -1.312 176.271 177.584 -0.001 0.000 1.062 407 A CA -0.517 51.533 52.037 0.022 0.000 0.686 407 A CB 2.081 21.078 19.000 -0.004 0.000 1.285 407 A HN 0.449 nan 8.150 nan 0.000 0.403 408 S N 0.424 116.111 115.700 -0.022 0.000 2.501 408 S HA 0.758 5.227 4.470 -0.001 0.000 0.301 408 S C -0.658 173.817 174.600 -0.208 0.000 1.096 408 S CA -0.321 57.791 58.200 -0.146 0.000 1.063 408 S CB 0.860 64.001 63.200 -0.099 0.000 1.042 408 S HN 0.502 nan 8.310 nan 0.000 0.494 409 I N 2.866 123.188 120.570 -0.413 0.000 2.439 409 I HA 0.376 4.545 4.170 -0.001 0.000 0.285 409 I C -1.517 174.310 176.117 -0.483 0.000 1.021 409 I CA -0.408 60.707 61.300 -0.307 0.000 1.091 409 I CB 1.275 39.121 38.000 -0.257 0.000 1.242 409 I HN 0.495 nan 8.210 nan 0.000 0.439 410 F N 4.492 124.414 119.950 -0.047 0.000 2.361 410 F HA 0.624 5.150 4.527 -0.001 0.000 0.364 410 F C 0.478 176.268 175.800 -0.016 0.000 1.117 410 F CA -0.368 57.617 58.000 -0.024 0.000 1.071 410 F CB 1.778 40.776 39.000 -0.003 0.000 1.188 410 F HN 0.343 nan 8.300 nan 0.000 0.464 411 T N 1.574 116.190 114.554 0.104 0.000 2.770 411 T HA 0.222 4.571 4.350 -0.001 0.000 0.323 411 T C -0.302 174.480 174.700 0.137 0.000 1.683 411 T CA -0.705 61.450 62.100 0.093 0.000 1.024 411 T CB 1.158 70.044 68.868 0.030 0.000 1.557 411 T HN 0.413 nan 8.240 nan 0.000 0.494 412 N N 1.375 120.175 118.700 0.167 0.000 2.236 412 N HA 0.164 4.904 4.740 -0.001 0.000 0.196 412 N C -0.630 175.051 175.510 0.285 0.000 1.114 412 N CA -0.015 53.180 53.050 0.241 0.000 0.859 412 N CB 0.473 39.055 38.487 0.158 0.000 0.982 412 N HN 0.559 nan 8.380 nan 0.000 0.493 413 D N 0.116 120.648 120.400 0.221 0.000 2.485 413 D HA 0.110 4.749 4.640 -0.001 0.000 0.221 413 D C 0.587 177.036 176.300 0.248 0.000 1.112 413 D CA -0.532 53.592 54.000 0.208 0.000 0.911 413 D CB 0.030 40.900 40.800 0.117 0.000 1.019 413 D HN -0.148 nan 8.370 nan 0.000 0.516 414 F N 2.899 122.898 119.950 0.081 0.000 2.102 414 F HA -0.000 4.526 4.527 -0.001 0.000 0.298 414 F C -0.594 175.330 175.800 0.206 0.000 1.105 414 F CA 0.430 58.515 58.000 0.141 0.000 1.239 414 F CB -1.439 37.653 39.000 0.155 0.000 0.991 414 F HN 0.398 nan 8.300 nan 0.000 0.474 415 P HA -0.198 nan 4.420 nan 0.000 0.215 415 P C 1.680 179.079 177.300 0.166 0.000 1.153 415 P CA 1.759 64.969 63.100 0.185 0.000 0.853 415 P CB -0.133 31.630 31.700 0.105 0.000 0.788 416 R N -0.229 120.346 120.500 0.124 0.000 2.092 416 R HA -0.061 4.278 4.340 -0.001 0.000 0.231 416 R C 2.061 178.389 176.300 0.048 0.000 1.119 416 R CA 1.467 57.613 56.100 0.076 0.000 0.970 416 R CB -0.780 29.555 30.300 0.058 0.000 0.864 416 R HN 0.051 nan 8.270 nan 0.000 0.440 417 A N 0.265 123.095 122.820 0.016 0.000 1.940 417 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 417 A C 1.918 179.426 177.584 -0.126 0.000 1.176 417 A CA 1.176 53.140 52.037 -0.122 0.000 0.631 417 A CB -0.673 18.130 19.000 -0.329 0.000 0.814 417 A HN 0.396 nan 8.150 nan 0.000 0.446 418 F N 0.179 120.072 119.950 -0.095 0.000 2.186 418 F HA 0.011 4.537 4.527 -0.001 0.000 0.299 418 F C 2.594 178.364 175.800 -0.050 0.000 1.090 418 F CA 1.208 59.167 58.000 -0.070 0.000 1.307 418 F CB -0.495 38.487 39.000 -0.031 0.000 1.019 418 F HN 0.299 nan 8.300 nan 0.000 0.489 419 G N 0.108 108.996 108.800 0.145 0.000 2.402 419 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.216 419 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.216 419 G C 1.729 176.646 174.900 0.027 0.000 1.162 419 G CA 0.943 46.089 45.100 0.077 0.000 0.777 419 G HN 0.350 nan 8.290 nan 0.000 0.539 420 I N 1.330 121.899 120.570 -0.001 0.000 2.252 420 I HA -0.127 4.042 4.170 -0.001 0.000 0.245 420 I C 3.273 179.360 176.117 -0.051 0.000 1.102 420 I CA 0.838 62.123 61.300 -0.026 0.000 1.385 420 I CB -0.204 37.771 38.000 -0.042 0.000 1.064 420 I HN 0.232 nan 8.210 nan 0.000 0.414 421 A N 0.675 123.438 122.820 -0.095 0.000 1.940 421 A HA -0.236 4.083 4.320 -0.001 0.000 0.219 421 A C 2.187 179.726 177.584 -0.074 0.000 1.176 421 A CA 1.735 53.691 52.037 -0.134 0.000 0.631 421 A CB -0.599 18.242 19.000 -0.264 0.000 0.814 421 A HN 0.465 nan 8.150 nan 0.000 0.446 422 E N -0.503 119.680 120.200 -0.028 0.000 2.204 422 E HA -0.215 4.134 4.350 -0.001 0.000 0.195 422 E C 2.079 178.674 176.600 -0.009 0.000 0.990 422 E CA 1.295 57.692 56.400 -0.004 0.000 0.821 422 E CB -0.153 29.563 29.700 0.026 0.000 0.750 422 E HN 0.762 nan 8.360 nan 0.000 0.477 423 Q N 0.039 119.834 119.800 -0.009 0.000 2.398 423 Q HA 0.089 4.428 4.340 -0.001 0.000 0.204 423 Q C 0.325 176.322 176.000 -0.006 0.000 0.932 423 Q CA 0.102 55.902 55.803 -0.004 0.000 0.916 423 Q CB 0.324 29.064 28.738 0.002 0.000 1.024 423 Q HN 0.224 nan 8.270 nan 0.000 0.504 424 L N 2.049 123.261 121.223 -0.018 0.000 2.360 424 L HA 0.086 4.425 4.340 -0.001 0.000 0.276 424 L C 0.080 176.943 176.870 -0.012 0.000 1.121 424 L CA 0.012 54.844 54.840 -0.013 0.000 0.845 424 L CB 0.625 42.667 42.059 -0.028 0.000 1.143 424 L HN 0.042 nan 8.230 nan 0.000 0.452 425 E N 3.626 123.828 120.200 0.004 0.000 2.148 425 E HA 0.175 4.524 4.350 -0.001 0.000 0.308 425 E C -0.468 176.135 176.600 0.005 0.000 1.278 425 E CA -0.207 56.195 56.400 0.003 0.000 1.368 425 E CB 0.187 29.895 29.700 0.013 0.000 1.229 425 E HN 0.438 nan 8.360 nan 0.000 0.494 426 V N -2.817 117.088 119.914 -0.015 0.000 3.182 426 V HA 0.698 4.817 4.120 -0.001 0.000 0.308 426 V C 0.935 176.995 176.094 -0.056 0.000 1.240 426 V CA -0.563 61.723 62.300 -0.023 0.000 1.063 426 V CB 1.320 33.134 31.823 -0.014 0.000 1.076 426 V HN 0.239 nan 8.190 nan 0.000 0.446 427 G N -0.049 108.705 108.800 -0.077 0.000 2.437 427 G HA2 0.335 4.295 3.960 -0.001 0.000 0.212 427 G HA3 0.335 4.295 3.960 -0.001 0.000 0.212 427 G C 0.491 175.324 174.900 -0.112 0.000 1.174 427 G CA 1.002 46.034 45.100 -0.113 0.000 0.811 427 G HN 0.858 nan 8.290 nan 0.000 0.537 428 T N -0.033 114.468 114.554 -0.088 0.000 2.886 428 T HA 0.552 4.902 4.350 -0.001 0.000 0.292 428 T C -1.188 173.434 174.700 -0.131 0.000 1.012 428 T CA -0.355 61.668 62.100 -0.128 0.000 0.982 428 T CB 2.780 71.605 68.868 -0.072 0.000 1.018 428 T HN -0.064 nan 8.240 nan 0.000 0.451 429 V N 4.187 123.950 119.914 -0.251 0.000 2.444 429 V HA 0.372 4.491 4.120 -0.001 0.000 0.294 429 V C -0.456 175.418 176.094 -0.366 0.000 1.022 429 V CA -0.872 61.286 62.300 -0.237 0.000 0.850 429 V CB 1.179 32.846 31.823 -0.258 0.000 0.992 429 V HN 0.857 nan 8.190 nan 0.000 0.426 430 H N 5.145 124.092 119.070 -0.206 0.000 2.488 430 H HA 0.500 5.056 4.556 -0.001 0.000 0.322 430 H C -0.490 174.629 175.328 -0.349 0.000 1.078 430 H CA -0.329 55.587 56.048 -0.220 0.000 1.260 430 H CB 2.103 31.779 29.762 -0.144 0.000 1.425 430 H HN 0.477 nan 8.280 nan 0.000 0.471 431 I N 3.701 124.104 120.570 -0.279 0.000 2.325 431 I HA -0.045 4.124 4.170 -0.001 0.000 0.291 431 I C 0.273 176.195 176.117 -0.327 0.000 1.019 431 I CA -0.364 60.678 61.300 -0.430 0.000 1.302 431 I CB 0.479 38.092 38.000 -0.645 0.000 1.401 431 I HN 0.645 nan 8.210 nan 0.000 0.485 432 N N 3.789 122.180 118.700 -0.515 0.000 2.735 432 N HA -0.254 4.485 4.740 -0.001 0.000 0.248 432 N C -0.759 174.689 175.510 -0.102 0.000 1.083 432 N CA 0.785 53.658 53.050 -0.296 0.000 0.703 432 N CB -1.122 37.407 38.487 0.070 0.000 1.005 432 N HN 0.811 nan 8.380 nan 0.000 0.550 433 N N -0.307 118.206 118.700 -0.310 0.000 2.504 433 N HA 0.197 4.936 4.740 -0.001 0.000 0.268 433 N C -1.077 174.411 175.510 -0.037 0.000 1.184 433 N CA -0.901 52.146 53.050 -0.005 0.000 0.875 433 N CB 1.189 39.692 38.487 0.027 0.000 1.630 433 N HN 0.178 nan 8.380 nan 0.000 0.486 434 K N 0.072 120.523 120.400 0.085 0.000 2.276 434 K HA 0.270 4.589 4.320 -0.001 0.000 0.259 434 K C -0.225 176.248 176.600 -0.212 0.000 1.001 434 K CA -0.383 55.931 56.287 0.045 0.000 0.927 434 K CB 0.089 32.621 32.500 0.053 0.000 0.969 434 K HN 0.539 nan 8.250 nan 0.000 0.490 435 T N -0.131 114.321 114.554 -0.169 0.000 2.898 435 T HA 0.172 4.522 4.350 -0.001 0.000 0.301 435 T C -0.249 174.273 174.700 -0.297 0.000 1.049 435 T CA -0.544 61.390 62.100 -0.277 0.000 1.095 435 T CB 0.552 69.412 68.868 -0.012 0.000 0.976 435 T HN 0.808 nan 8.240 nan 0.000 0.539 436 Q N 0.109 119.720 119.800 -0.316 0.000 2.594 436 Q HA 0.345 4.685 4.340 -0.001 0.000 0.278 436 Q C 0.302 176.306 176.000 0.006 0.000 0.961 436 Q CA -1.193 54.517 55.803 -0.156 0.000 0.844 436 Q CB 1.139 29.754 28.738 -0.205 0.000 1.475 436 Q HN 0.583 nan 8.270 nan 0.000 0.389 437 R N 1.255 121.685 120.500 -0.116 0.000 2.237 437 R HA 0.063 4.402 4.340 -0.001 0.000 0.219 437 R C 0.531 176.788 176.300 -0.072 0.000 1.080 437 R CA 1.063 57.035 56.100 -0.215 0.000 0.995 437 R CB -0.663 29.255 30.300 -0.635 0.000 0.875 437 R HN 0.887 nan 8.270 nan 0.000 0.462 438 G N 1.908 110.667 108.800 -0.069 0.000 2.925 438 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.325 438 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.325 438 G C 0.009 174.789 174.900 -0.200 0.000 0.205 438 G CA 1.071 46.127 45.100 -0.072 0.000 1.228 438 G HN 0.724 nan 8.290 nan 0.000 0.321 439 T N -0.101 114.251 114.554 -0.335 0.000 1.137 439 T HA -0.220 4.129 4.350 -0.001 0.000 0.704 439 T C 0.653 175.064 174.700 -0.482 0.000 0.977 439 T CA 0.941 62.719 62.100 -0.537 0.000 3.728 439 T CB -0.679 67.667 68.868 -0.869 0.000 2.113 439 T HN 0.760 nan 8.240 nan 0.000 0.377 440 D N 2.904 123.092 120.400 -0.354 0.000 2.403 440 D HA -0.114 4.525 4.640 -0.001 0.000 0.227 440 D C 1.894 178.073 176.300 -0.201 0.000 0.995 440 D CA 1.206 55.061 54.000 -0.242 0.000 0.928 440 D CB -0.040 40.625 40.800 -0.224 0.000 0.887 440 D HN 0.925 nan 8.370 nan 0.000 0.529 441 N N 0.434 118.938 118.700 -0.327 0.000 2.416 441 N HA -0.132 4.608 4.740 -0.001 0.000 0.177 441 N C 0.776 176.480 175.510 0.322 0.000 1.036 441 N CA 0.060 53.035 53.050 -0.125 0.000 0.901 441 N CB -0.452 37.901 38.487 -0.224 0.000 0.976 441 N HN 0.187 nan 8.380 nan 0.000 0.444 442 F N 2.350 122.356 119.950 0.094 0.000 2.410 442 F HA 0.271 4.797 4.527 -0.001 0.000 0.334 442 F C -1.549 174.348 175.800 0.161 0.000 1.134 442 F CA -2.309 55.774 58.000 0.139 0.000 1.227 442 F CB 0.618 39.657 39.000 0.064 0.000 1.194 442 F HN -0.140 nan 8.300 nan 0.000 0.571 443 P HA 0.046 nan 4.420 nan 0.000 0.275 443 P C -1.184 176.156 177.300 0.067 0.000 1.228 443 P CA 0.054 63.013 63.100 -0.236 0.000 0.786 443 P CB 0.939 32.204 31.700 -0.724 0.000 0.927 444 F N 5.290 125.198 119.950 -0.070 0.000 2.539 444 F HA 0.579 5.105 4.527 -0.001 0.000 0.328 444 F C -1.051 174.738 175.800 -0.019 0.000 1.148 444 F CA -0.810 57.183 58.000 -0.012 0.000 0.940 444 F CB 0.855 39.870 39.000 0.026 0.000 1.194 444 F HN 0.265 nan 8.300 nan 0.000 0.438 445 L N 3.342 124.214 121.223 -0.585 0.000 2.671 445 L HA 1.090 5.429 4.340 -0.001 0.000 0.259 445 L C -1.312 175.288 176.870 -0.449 0.000 1.021 445 L CA -1.057 53.499 54.840 -0.473 0.000 0.871 445 L CB 2.078 44.000 42.059 -0.228 0.000 1.472 445 L HN 0.745 nan 8.230 nan 0.000 0.410 446 G N 0.245 108.872 108.800 -0.288 0.000 2.719 446 G HA2 0.737 4.696 3.960 -0.001 0.000 0.298 446 G HA3 0.737 4.696 3.960 -0.001 0.000 0.298 446 G C -0.935 173.919 174.900 -0.077 0.000 1.433 446 G CA -0.190 44.808 45.100 -0.171 0.000 1.034 446 G HN 1.003 nan 8.290 nan 0.000 0.517 447 A N 1.886 124.680 122.820 -0.043 0.000 2.296 447 A HA 0.809 5.128 4.320 -0.001 0.000 0.264 447 A C 1.072 178.658 177.584 0.003 0.000 1.097 447 A CA 0.561 52.585 52.037 -0.021 0.000 0.811 447 A CB 0.177 19.166 19.000 -0.017 0.000 1.072 447 A HN 1.140 nan 8.150 nan 0.000 0.495 448 K N -1.464 118.934 120.400 -0.005 0.000 1.844 448 K HA -0.235 4.085 4.320 -0.001 0.000 0.160 448 K C 0.633 177.227 176.600 -0.009 0.000 1.448 448 K CA 1.739 58.019 56.287 -0.011 0.000 0.446 448 K CB -1.032 31.461 32.500 -0.012 0.000 0.635 448 K HN 0.499 nan 8.250 nan 0.000 0.848 449 K N 1.356 121.739 120.400 -0.028 0.000 2.525 449 K HA 0.126 4.446 4.320 -0.001 0.000 0.192 449 K C 1.511 178.157 176.600 0.078 0.000 1.029 449 K CA 1.010 57.278 56.287 -0.031 0.000 1.029 449 K CB 0.136 32.532 32.500 -0.174 0.000 0.814 449 K HN 0.338 nan 8.250 nan 0.000 0.503 450 S N -0.178 115.596 115.700 0.124 0.000 2.555 450 S HA 0.169 4.638 4.470 -0.001 0.000 0.230 450 S C 0.765 175.418 174.600 0.089 0.000 0.978 450 S CA 0.626 58.928 58.200 0.170 0.000 0.934 450 S CB 0.091 63.373 63.200 0.137 0.000 0.766 450 S HN 0.558 nan 8.310 nan 0.000 0.533 451 G N -0.120 108.716 108.800 0.060 0.000 2.340 451 G HA2 0.463 4.422 3.960 -0.001 0.000 0.282 451 G HA3 0.463 4.422 3.960 -0.001 0.000 0.282 451 G C -1.862 173.053 174.900 0.025 0.000 1.312 451 G CA -0.367 44.765 45.100 0.053 0.000 0.942 451 G HN 0.645 nan 8.290 nan 0.000 0.495 452 A N -1.315 121.525 122.820 0.033 0.000 2.547 452 A HA 1.189 5.508 4.320 -0.001 0.000 0.297 452 A C 0.486 178.096 177.584 0.043 0.000 1.056 452 A CA 1.042 53.093 52.037 0.023 0.000 0.688 452 A CB 1.266 20.277 19.000 0.019 0.000 1.282 452 A HN 3.005 nan 8.150 nan 0.000 0.400 453 G N -0.126 108.698 108.800 0.039 0.000 2.692 453 G HA2 0.183 4.142 3.960 -0.001 0.000 0.686 453 G HA3 0.183 4.142 3.960 -0.001 0.000 0.686 453 G C -0.825 174.110 174.900 0.058 0.000 1.243 453 G CA -0.380 44.768 45.100 0.080 0.000 0.782 453 G HN 1.275 nan 8.290 nan 0.000 0.625 454 I N 2.051 122.674 120.570 0.088 0.000 2.339 454 I HA 0.331 4.500 4.170 -0.001 0.000 0.290 454 I C 0.845 177.056 176.117 0.156 0.000 0.994 454 I CA -0.612 60.719 61.300 0.051 0.000 1.191 454 I CB 1.479 39.480 38.000 0.002 0.000 1.343 454 I HN 0.595 nan 8.210 nan 0.000 0.458 455 Q N 3.497 123.395 119.800 0.164 0.000 2.448 455 Q HA 0.762 5.101 4.340 -0.001 0.000 0.192 455 Q C -0.033 176.176 176.000 0.349 0.000 1.001 455 Q CA -0.767 55.205 55.803 0.282 0.000 1.018 455 Q CB 1.910 30.843 28.738 0.326 0.000 1.290 455 Q HN 0.851 nan 8.270 nan 0.000 0.517 456 G N -1.159 107.841 108.800 0.334 0.000 2.650 456 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.686 456 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.686 456 G C 0.299 175.382 174.900 0.305 0.000 1.205 456 G CA -0.467 44.838 45.100 0.342 0.000 0.781 456 G HN 0.346 nan 8.290 nan 0.000 0.648 457 V N 1.903 121.922 119.914 0.176 0.000 2.218 457 V HA -0.302 3.817 4.120 -0.001 0.000 0.251 457 V C 3.033 179.169 176.094 0.070 0.000 1.057 457 V CA 3.130 65.514 62.300 0.139 0.000 1.022 457 V CB -0.723 31.229 31.823 0.215 0.000 0.645 457 V HN 0.959 nan 8.190 nan 0.000 0.451 458 K N -0.997 119.362 120.400 -0.068 0.000 2.063 458 K HA -0.216 4.104 4.320 -0.001 0.000 0.208 458 K C 2.190 178.620 176.600 -0.283 0.000 1.048 458 K CA 2.110 58.242 56.287 -0.258 0.000 0.928 458 K CB -0.347 31.872 32.500 -0.467 0.000 0.713 458 K HN 0.611 nan 8.250 nan 0.000 0.442 459 Y N 0.458 120.814 120.300 0.094 0.000 2.200 459 Y HA -0.129 4.421 4.550 -0.001 0.000 0.290 459 Y C 2.679 178.628 175.900 0.083 0.000 1.137 459 Y CA 1.125 59.277 58.100 0.087 0.000 1.163 459 Y CB -0.379 38.140 38.460 0.097 0.000 0.988 459 Y HN 0.043 nan 8.280 nan 0.000 0.518 460 S N 0.320 116.145 115.700 0.209 0.000 2.368 460 S HA -0.145 4.324 4.470 -0.001 0.000 0.225 460 S C 2.005 176.634 174.600 0.049 0.000 1.030 460 S CA 1.351 59.633 58.200 0.136 0.000 0.999 460 S CB -0.490 62.786 63.200 0.126 0.000 0.844 460 S HN 0.355 nan 8.310 nan 0.000 0.459 461 I N 1.536 122.125 120.570 0.032 0.000 2.179 461 I HA -0.195 3.974 4.170 -0.001 0.000 0.242 461 I C 2.492 178.610 176.117 0.001 0.000 1.088 461 I CA 1.273 62.575 61.300 0.003 0.000 1.357 461 I CB -0.469 37.530 38.000 -0.002 0.000 1.051 461 I HN 0.324 nan 8.210 nan 0.000 0.409 462 E N 1.064 121.274 120.200 0.016 0.000 2.085 462 E HA -0.237 4.112 4.350 -0.001 0.000 0.194 462 E C 2.339 178.976 176.600 0.061 0.000 0.994 462 E CA 1.397 57.818 56.400 0.036 0.000 0.801 462 E CB -0.225 29.506 29.700 0.051 0.000 0.743 462 E HN 0.532 nan 8.360 nan 0.000 0.453 463 A N 0.934 123.806 122.820 0.087 0.000 1.933 463 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 463 A C 1.936 179.547 177.584 0.045 0.000 1.175 463 A CA 1.132 53.253 52.037 0.140 0.000 0.628 463 A CB -0.254 18.878 19.000 0.220 0.000 0.814 463 A HN 0.141 nan 8.150 nan 0.000 0.444 464 M N 0.824 120.315 119.600 -0.180 0.000 2.551 464 M HA 0.100 4.579 4.480 -0.001 0.000 0.252 464 M C -0.084 176.128 176.300 -0.148 0.000 1.219 464 M CA 0.296 55.339 55.300 -0.427 0.000 0.978 464 M CB -0.117 32.119 32.600 -0.607 0.000 1.533 464 M HN 0.502 nan 8.290 nan 0.000 0.474 465 T N -4.219 110.319 114.554 -0.026 0.000 2.883 465 T HA 0.616 4.965 4.350 -0.001 0.000 0.296 465 T C -0.390 174.342 174.700 0.053 0.000 1.117 465 T CA -0.734 61.379 62.100 0.021 0.000 1.006 465 T CB 2.837 71.724 68.868 0.031 0.000 1.191 465 T HN -0.010 nan 8.240 nan 0.000 0.508 466 T N -0.478 114.109 114.554 0.054 0.000 2.762 466 T HA 0.732 5.081 4.350 -0.001 0.000 0.272 466 T C -1.296 173.432 174.700 0.046 0.000 0.982 466 T CA -0.579 61.555 62.100 0.057 0.000 1.013 466 T CB 1.654 70.557 68.868 0.058 0.000 1.309 466 T HN 0.657 nan 8.240 nan 0.000 0.572 467 V N 1.926 121.865 119.914 0.041 0.000 2.715 467 V HA 0.749 4.868 4.120 -0.001 0.000 0.310 467 V C -0.896 175.217 176.094 0.032 0.000 1.054 467 V CA -0.716 61.605 62.300 0.035 0.000 0.928 467 V CB 2.007 33.848 31.823 0.029 0.000 1.007 467 V HN 0.857 nan 8.190 nan 0.000 0.437 468 K N 2.590 123.010 120.400 0.033 0.000 2.450 468 K HA 0.570 4.889 4.320 -0.001 0.000 0.257 468 K C -0.812 175.808 176.600 0.033 0.000 0.953 468 K CA 0.019 56.325 56.287 0.031 0.000 0.844 468 K CB 1.756 34.276 32.500 0.033 0.000 1.103 468 K HN 0.612 nan 8.250 nan 0.000 0.429 469 S N 3.579 119.297 115.700 0.030 0.000 2.437 469 S HA 0.567 5.036 4.470 -0.001 0.000 0.305 469 S C -1.126 173.502 174.600 0.047 0.000 1.109 469 S CA -0.611 57.608 58.200 0.032 0.000 1.099 469 S CB 0.687 63.896 63.200 0.015 0.000 1.004 469 S HN 0.355 nan 8.310 nan 0.000 0.475 470 V N 6.269 126.228 119.914 0.075 0.000 2.357 470 V HA 0.478 4.597 4.120 -0.001 0.000 0.284 470 V C -0.438 175.756 176.094 0.168 0.000 1.018 470 V CA -0.624 61.747 62.300 0.119 0.000 0.841 470 V CB 1.510 33.413 31.823 0.133 0.000 0.991 470 V HN 0.736 nan 8.190 nan 0.000 0.437 471 V N 6.674 126.671 119.914 0.139 0.000 2.459 471 V HA 0.711 4.830 4.120 -0.001 0.000 0.295 471 V C -0.453 175.757 176.094 0.192 0.000 1.029 471 V CA -0.524 61.822 62.300 0.078 0.000 0.874 471 V CB 1.228 33.056 31.823 0.008 0.000 0.985 471 V HN 0.814 nan 8.190 nan 0.000 0.438 472 F N 1.016 120.966 119.950 -0.000 0.000 2.668 472 F HA 0.746 5.272 4.527 -0.001 0.000 0.309 472 F C -1.022 174.779 175.800 0.003 0.000 1.117 472 F CA -1.252 56.749 58.000 0.001 0.000 0.951 472 F CB 1.353 40.354 39.000 0.001 0.000 1.323 472 F HN 0.315 nan 8.300 nan 0.000 0.451 473 D N 2.432 122.925 120.400 0.155 0.000 2.177 473 D HA 0.478 5.117 4.640 -0.001 0.000 0.247 473 D C -0.151 176.244 176.300 0.157 0.000 1.063 473 D CA 0.051 54.086 54.000 0.058 0.000 0.867 473 D CB 2.357 43.188 40.800 0.051 0.000 1.168 473 D HN 0.541 nan 8.370 nan 0.000 0.445 474 I N 1.779 122.392 120.570 0.072 0.000 2.440 474 I HA 0.174 4.343 4.170 -0.001 0.000 0.294 474 I C 1.053 177.211 176.117 0.068 0.000 0.995 474 I CA -0.463 60.903 61.300 0.110 0.000 1.306 474 I CB 1.038 39.075 38.000 0.061 0.000 1.407 474 I HN -0.021 nan 8.210 nan 0.000 0.501 475 K N 0.000 120.442 120.400 0.070 0.000 2.780 475 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 475 K CA 0.000 56.314 56.287 0.045 0.000 0.838 475 K CB 0.000 32.525 32.500 0.042 0.000 1.064 475 K HN 0.000 nan 8.250 nan 0.000 0.543