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 1yp4_1_C DATA FIRST_RESID 11 DATA SEQUENCE TCLDPDASRS VLGIILGGGA GTRLYPLTKK RAKPAVPLGA NYRLIDIPVS DATA SEQUENCE NCLNSNISKI YVLTQFNSAS LNRHLSRAYA SXXXXXXXEG FVEVLAAQQS DATA SEQUENCE PENPDWFQGT ADAVRQYLWL FEEHTVLEYL ILAGDHLYRM DYEKFIQAHR DATA SEQUENCE ETDADITVAA LPMDEKRATA FGLMKIDEEG RIIEFAEKPQ GEQLQAMKVD DATA SEQUENCE TTILGLDDKR AKEMPFIASM GIYVISKDVM LNLLRDKFPG ANDFGSEVIP DATA SEQUENCE GATSLGMRVQ AYLYDGYWED IGTIEAFYNA NLGITKKPVP DFSFYDRSAP DATA SEQUENCE IYTQPRYLPP SKMLDADVTD SVIGEGCVIK NCKIHHSVVG LRSCISEGAI DATA SEQUENCE IEDSLLMGAD YYETDADRKL LAAKGSVPIG IGKNCHIKRA IIDKNARIGD DATA SEQUENCE NVKIINKDNV QEAARETDGY FIKSGIVTVI KDALIPSGII I 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.713 174.700 0.022 0.000 1.109 11 T CA 0.000 62.112 62.100 0.020 0.000 1.349 11 T CB 0.000 68.882 68.868 0.023 0.000 0.612 12 C N 1.616 120.927 119.300 0.019 0.000 3.236 12 C HA 0.872 5.331 4.460 -0.000 0.000 0.312 12 C C -0.286 174.714 174.990 0.018 0.000 1.374 12 C CA -1.416 57.614 59.018 0.020 0.000 1.455 12 C CB 0.153 27.903 27.740 0.016 0.000 1.834 12 C HN 1.194 nan 8.230 nan 0.000 0.460 13 L N 2.051 123.284 121.223 0.017 0.000 2.456 13 L HA 0.393 4.733 4.340 -0.000 0.000 0.272 13 L C -0.009 176.867 176.870 0.010 0.000 1.189 13 L CA 0.998 55.846 54.840 0.013 0.000 0.846 13 L CB 0.261 42.328 42.059 0.012 0.000 1.111 13 L HN 0.760 nan 8.230 nan 0.000 0.475 14 D N 3.772 124.177 120.400 0.009 0.000 2.616 14 D HA 0.291 4.930 4.640 -0.000 0.000 0.238 14 D C -2.371 173.933 176.300 0.007 0.000 1.354 14 D CA -1.005 52.999 54.000 0.008 0.000 0.970 14 D CB 1.967 42.772 40.800 0.008 0.000 1.369 14 D HN 0.261 nan 8.370 nan 0.000 0.585 15 P HA 0.158 nan 4.420 nan 0.000 0.272 15 P C -0.054 177.249 177.300 0.005 0.000 1.223 15 P CA -0.315 62.789 63.100 0.007 0.000 0.784 15 P CB 0.924 32.629 31.700 0.008 0.000 0.923 16 D N 0.888 121.292 120.400 0.006 0.000 2.419 16 D HA -0.069 4.571 4.640 -0.000 0.000 0.236 16 D C 1.088 177.387 176.300 -0.000 0.000 1.165 16 D CA 0.029 54.032 54.000 0.004 0.000 0.882 16 D CB 0.733 41.536 40.800 0.004 0.000 1.201 16 D HN 0.385 nan 8.370 nan 0.000 0.443 17 A N 2.487 125.307 122.820 -0.000 0.000 1.948 17 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 17 A C 2.388 179.959 177.584 -0.022 0.000 1.177 17 A CA 1.996 54.029 52.037 -0.008 0.000 0.636 17 A CB -0.790 18.214 19.000 0.006 0.000 0.815 17 A HN 0.633 nan 8.150 nan 0.000 0.449 18 S N -0.245 115.441 115.700 -0.022 0.000 2.365 18 S HA -0.229 4.241 4.470 -0.000 0.000 0.225 18 S C 1.954 176.536 174.600 -0.029 0.000 1.039 18 S CA 1.846 60.024 58.200 -0.037 0.000 1.033 18 S CB -0.327 62.857 63.200 -0.028 0.000 0.887 18 S HN 0.880 nan 8.310 nan 0.000 0.447 19 R N 0.741 121.237 120.500 -0.006 0.000 2.312 19 R HA 0.251 4.590 4.340 -0.000 0.000 0.205 19 R C 1.567 177.878 176.300 0.019 0.000 0.904 19 R CA 0.926 57.035 56.100 0.014 0.000 1.052 19 R CB -0.087 30.227 30.300 0.022 0.000 1.014 19 R HN 0.424 nan 8.270 nan 0.000 0.503 20 S N -0.773 114.928 115.700 0.001 0.000 2.559 20 S HA 0.239 4.709 4.470 -0.000 0.000 0.226 20 S C 0.366 174.950 174.600 -0.026 0.000 1.030 20 S CA -0.488 57.709 58.200 -0.005 0.000 0.956 20 S CB 0.696 63.891 63.200 -0.008 0.000 0.900 20 S HN 0.014 nan 8.310 nan 0.000 0.510 21 V N 2.544 122.438 119.914 -0.034 0.000 2.513 21 V HA 0.661 4.780 4.120 -0.000 0.000 0.299 21 V C -0.895 175.167 176.094 -0.054 0.000 1.035 21 V CA -0.831 61.438 62.300 -0.051 0.000 0.889 21 V CB 1.627 33.417 31.823 -0.054 0.000 0.988 21 V HN 0.456 nan 8.190 nan 0.000 0.440 22 L N 3.851 125.062 121.223 -0.020 0.000 2.333 22 L HA 0.887 5.227 4.340 -0.000 0.000 0.280 22 L C 0.370 177.193 176.870 -0.078 0.000 1.004 22 L CA 0.150 54.968 54.840 -0.035 0.000 0.820 22 L CB 1.485 43.617 42.059 0.122 0.000 1.247 22 L HN 0.726 nan 8.230 nan 0.000 0.416 23 G N 5.901 114.601 108.800 -0.168 0.000 2.338 23 G HA2 0.610 4.570 3.960 -0.000 0.000 0.298 23 G HA3 0.610 4.570 3.960 -0.000 0.000 0.298 23 G C -0.841 173.949 174.900 -0.184 0.000 1.140 23 G CA -0.373 44.622 45.100 -0.176 0.000 0.860 23 G HN 0.602 nan 8.290 nan 0.000 0.470 24 I N 2.878 123.317 120.570 -0.218 0.000 2.468 24 I HA 0.285 4.454 4.170 -0.000 0.000 0.284 24 I C -0.518 175.485 176.117 -0.190 0.000 1.038 24 I CA -0.487 60.662 61.300 -0.252 0.000 1.083 24 I CB 1.925 39.600 38.000 -0.541 0.000 1.223 24 I HN 0.236 nan 8.210 nan 0.000 0.443 25 I N 6.572 127.072 120.570 -0.117 0.000 2.336 25 I HA 0.309 4.478 4.170 -0.000 0.000 0.292 25 I C -0.119 175.948 176.117 -0.084 0.000 0.991 25 I CA -0.642 60.598 61.300 -0.099 0.000 1.227 25 I CB 1.457 39.414 38.000 -0.072 0.000 1.366 25 I HN 0.358 nan 8.210 nan 0.000 0.466 26 L N 6.404 127.571 121.223 -0.094 0.000 2.375 26 L HA 0.243 4.582 4.340 -0.000 0.000 0.276 26 L C 1.581 178.408 176.870 -0.072 0.000 1.162 26 L CA -0.169 54.627 54.840 -0.075 0.000 0.991 26 L CB 0.470 42.486 42.059 -0.071 0.000 1.315 26 L HN 0.870 nan 8.230 nan 0.000 0.431 27 G N 1.768 110.530 108.800 -0.064 0.000 2.470 27 G HA2 0.267 4.227 3.960 -0.000 0.000 0.220 27 G HA3 0.267 4.227 3.960 -0.000 0.000 0.220 27 G C 0.739 175.592 174.900 -0.078 0.000 1.121 27 G CA 0.730 45.786 45.100 -0.073 0.000 0.766 27 G HN 0.790 nan 8.290 nan 0.000 0.553 28 G N -2.803 105.960 108.800 -0.061 0.000 2.339 28 G HA2 0.497 4.457 3.960 -0.000 0.000 0.381 28 G HA3 0.497 4.457 3.960 -0.000 0.000 0.381 28 G C 0.212 175.098 174.900 -0.023 0.000 1.400 28 G CA -0.224 44.851 45.100 -0.041 0.000 1.002 28 G HN 0.797 nan 8.290 nan 0.000 0.633 29 G N -0.713 108.093 108.800 0.010 0.000 3.223 29 G HA2 0.653 4.612 3.960 -0.000 0.000 0.198 29 G HA3 0.653 4.612 3.960 -0.000 0.000 0.198 29 G C 1.515 176.496 174.900 0.136 0.000 1.980 29 G CA 1.207 46.308 45.100 0.001 0.000 0.828 29 G HN 1.887 nan 8.290 nan 0.000 0.680 30 A N -0.653 122.194 122.820 0.045 0.000 2.251 30 A HA 0.460 4.780 4.320 -0.000 0.000 0.209 30 A C 1.798 179.452 177.584 0.117 0.000 1.187 30 A CA 1.269 53.311 52.037 0.009 0.000 0.823 30 A CB -0.687 18.194 19.000 -0.199 0.000 0.846 30 A HN 2.104 nan 8.150 nan 0.000 0.486 31 G N 0.261 109.148 108.800 0.145 0.000 2.305 31 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.287 31 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.287 31 G C 0.925 175.866 174.900 0.068 0.000 1.036 31 G CA 1.421 46.591 45.100 0.116 0.000 0.887 31 G HN 1.173 nan 8.290 nan 0.000 0.505 32 T N -2.464 112.095 114.554 0.009 0.000 2.915 32 T HA -0.027 4.323 4.350 -0.000 0.000 0.269 32 T C 2.214 176.900 174.700 -0.022 0.000 1.071 32 T CA 1.317 63.389 62.100 -0.047 0.000 1.132 32 T CB -0.067 68.755 68.868 -0.077 0.000 0.878 32 T HN 0.364 nan 8.240 nan 0.000 0.479 33 R N 0.225 120.723 120.500 -0.004 0.000 2.236 33 R HA 0.285 4.625 4.340 -0.000 0.000 0.208 33 R C 1.285 177.574 176.300 -0.018 0.000 1.036 33 R CA 0.321 56.417 56.100 -0.006 0.000 1.001 33 R CB -0.618 29.684 30.300 0.004 0.000 0.896 33 R HN 0.352 nan 8.270 nan 0.000 0.464 34 L N -0.040 121.167 121.223 -0.027 0.000 2.910 34 L HA 0.249 4.589 4.340 -0.000 0.000 0.252 34 L C -0.268 176.534 176.870 -0.113 0.000 1.195 34 L CA -0.551 54.233 54.840 -0.094 0.000 1.003 34 L CB -0.338 41.638 42.059 -0.140 0.000 1.328 34 L HN -0.037 nan 8.230 nan 0.000 0.540 35 Y N 2.013 122.175 120.300 -0.230 0.000 2.480 35 Y HA 0.190 4.740 4.550 -0.000 0.000 0.338 35 Y C -1.138 174.489 175.900 -0.455 0.000 1.220 35 Y CA -0.984 56.914 58.100 -0.338 0.000 1.430 35 Y CB 0.922 39.139 38.460 -0.405 0.000 1.311 35 Y HN 0.119 nan 8.280 nan 0.000 0.575 36 P HA 0.031 nan 4.420 nan 0.000 0.257 36 P C 0.647 177.575 177.300 -0.620 0.000 1.281 36 P CA 0.587 62.976 63.100 -1.185 0.000 0.826 36 P CB 0.158 31.321 31.700 -0.895 0.000 1.237 37 L N 0.311 121.301 121.223 -0.387 0.000 2.362 37 L HA -0.045 4.295 4.340 -0.000 0.000 0.219 37 L C 1.844 178.590 176.870 -0.207 0.000 1.134 37 L CA 1.780 56.457 54.840 -0.272 0.000 0.807 37 L CB -1.156 40.706 42.059 -0.327 0.000 0.927 37 L HN 0.116 nan 8.230 nan 0.000 0.447 38 T N -4.231 110.213 114.554 -0.184 0.000 3.092 38 T HA 0.038 4.388 4.350 -0.000 0.000 0.258 38 T C 0.698 175.445 174.700 0.079 0.000 1.031 38 T CA -0.403 61.703 62.100 0.009 0.000 0.925 38 T CB -0.020 68.924 68.868 0.126 0.000 1.036 38 T HN 0.058 nan 8.240 nan 0.000 0.544 39 K N 2.587 122.887 120.400 -0.167 0.000 2.351 39 K HA 0.093 4.413 4.320 -0.000 0.000 0.287 39 K C -0.200 176.433 176.600 0.054 0.000 1.068 39 K CA 0.007 56.248 56.287 -0.076 0.000 0.998 39 K CB -0.178 32.113 32.500 -0.349 0.000 0.968 39 K HN 0.238 nan 8.250 nan 0.000 0.464 40 K N 1.638 122.136 120.400 0.163 0.000 3.117 40 K HA -0.235 4.085 4.320 -0.000 0.000 0.269 40 K C -0.523 176.206 176.600 0.214 0.000 1.098 40 K CA 0.821 57.226 56.287 0.197 0.000 0.785 40 K CB -1.061 31.505 32.500 0.110 0.000 1.242 40 K HN 0.692 nan 8.250 nan 0.000 0.491 41 R N -0.055 120.612 120.500 0.279 0.000 2.549 41 R HA 0.464 4.804 4.340 -0.000 0.000 0.291 41 R C -0.819 175.468 176.300 -0.022 0.000 1.164 41 R CA 0.092 56.248 56.100 0.094 0.000 0.973 41 R CB 1.264 31.572 30.300 0.013 0.000 1.210 41 R HN 0.203 nan 8.270 nan 0.000 0.422 42 A N 3.336 125.913 122.820 -0.406 0.000 2.520 42 A HA 0.041 4.361 4.320 -0.000 0.000 0.235 42 A C 1.030 178.417 177.584 -0.328 0.000 1.065 42 A CA 0.127 51.669 52.037 -0.826 0.000 0.764 42 A CB 0.427 18.959 19.000 -0.780 0.000 1.002 42 A HN 1.021 nan 8.150 nan 0.000 0.502 43 K N 1.588 121.839 120.400 -0.247 0.000 2.089 43 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 43 K C -0.920 175.613 176.600 -0.112 0.000 1.048 43 K CA 2.270 58.482 56.287 -0.125 0.000 0.926 43 K CB -0.910 31.541 32.500 -0.081 0.000 0.714 43 K HN 0.579 nan 8.250 nan 0.000 0.448 44 P HA -0.171 nan 4.420 nan 0.000 0.217 44 P C 0.475 177.732 177.300 -0.072 0.000 1.148 44 P CA 1.681 64.734 63.100 -0.077 0.000 0.828 44 P CB 0.036 31.692 31.700 -0.074 0.000 0.783 45 A N -1.256 121.505 122.820 -0.100 0.000 2.218 45 A HA 0.077 4.396 4.320 -0.000 0.000 0.209 45 A C 0.847 178.377 177.584 -0.090 0.000 1.168 45 A CA 0.064 52.037 52.037 -0.106 0.000 0.804 45 A CB -0.827 18.117 19.000 -0.092 0.000 0.834 45 A HN -0.016 nan 8.150 nan 0.000 0.482 46 V N 2.069 121.939 119.914 -0.074 0.000 2.644 46 V HA 0.032 4.152 4.120 -0.000 0.000 0.305 46 V C -2.172 173.932 176.094 0.017 0.000 1.053 46 V CA -0.677 61.587 62.300 -0.059 0.000 1.186 46 V CB 0.346 32.098 31.823 -0.119 0.000 0.895 46 V HN 0.262 nan 8.190 nan 0.000 0.490 47 P HA 0.295 nan 4.420 nan 0.000 0.269 47 P C -0.837 176.594 177.300 0.219 0.000 1.209 47 P CA -0.038 63.109 63.100 0.079 0.000 0.776 47 P CB 0.621 32.349 31.700 0.047 0.000 0.876 48 L N 1.687 123.008 121.223 0.164 0.000 2.505 48 L HA 0.631 4.971 4.340 -0.000 0.000 0.259 48 L C 0.397 177.286 176.870 0.032 0.000 0.952 48 L CA 0.092 55.024 54.840 0.154 0.000 0.840 48 L CB 1.463 43.661 42.059 0.231 0.000 1.358 48 L HN 0.571 nan 8.230 nan 0.000 0.409 49 G N 3.683 112.432 108.800 -0.085 0.000 2.356 49 G HA2 0.087 4.046 3.960 -0.000 0.000 0.296 49 G HA3 0.087 4.046 3.960 -0.000 0.000 0.296 49 G C 1.049 175.850 174.900 -0.165 0.000 1.022 49 G CA 1.371 46.313 45.100 -0.263 0.000 0.961 49 G HN 2.387 nan 8.290 nan 0.000 0.510 50 A N -1.435 121.324 122.820 -0.101 0.000 1.691 50 A HA -0.340 3.980 4.320 -0.000 0.000 0.227 50 A C 1.713 179.203 177.584 -0.157 0.000 0.423 50 A CA 2.304 54.275 52.037 -0.110 0.000 1.102 50 A CB -1.452 17.478 19.000 -0.117 0.000 1.455 50 A HN 1.366 nan 8.150 nan 0.000 0.714 51 N N -1.299 117.239 118.700 -0.270 0.000 2.200 51 N HA 0.419 5.159 4.740 -0.000 0.000 0.224 51 N C -0.299 174.849 175.510 -0.603 0.000 1.179 51 N CA 0.674 53.438 53.050 -0.477 0.000 0.877 51 N CB 0.376 38.463 38.487 -0.667 0.000 1.072 51 N HN 0.706 nan 8.380 nan 0.000 0.519 52 Y N 0.108 120.327 120.300 -0.136 0.000 2.833 52 Y HA 0.578 5.128 4.550 -0.000 0.000 0.319 52 Y C 0.420 176.297 175.900 -0.037 0.000 1.254 52 Y CA -1.024 57.054 58.100 -0.037 0.000 1.138 52 Y CB 1.238 39.701 38.460 0.006 0.000 1.352 52 Y HN -0.417 nan 8.280 nan 0.000 0.546 53 R N -0.052 120.552 120.500 0.174 0.000 2.837 53 R HA 0.449 4.789 4.340 -0.000 0.000 0.271 53 R C 0.489 176.856 176.300 0.112 0.000 0.993 53 R CA -0.820 55.296 56.100 0.026 0.000 0.931 53 R CB 1.902 32.044 30.300 -0.264 0.000 1.206 53 R HN 0.605 nan 8.270 nan 0.000 0.474 54 L N 1.120 122.398 121.223 0.091 0.000 2.051 54 L HA -0.267 4.073 4.340 -0.000 0.000 0.214 54 L C 2.247 179.154 176.870 0.061 0.000 1.076 54 L CA 1.484 56.377 54.840 0.088 0.000 0.758 54 L CB -0.378 41.715 42.059 0.057 0.000 0.890 54 L HN 0.627 nan 8.230 nan 0.000 0.433 55 I N 0.284 120.884 120.570 0.049 0.000 2.423 55 I HA -0.304 3.865 4.170 -0.000 0.000 0.254 55 I C 1.952 178.151 176.117 0.136 0.000 1.151 55 I CA 1.559 62.901 61.300 0.070 0.000 1.421 55 I CB -0.480 37.573 38.000 0.088 0.000 1.079 55 I HN 0.241 nan 8.210 nan 0.000 0.431 56 D N 0.380 120.916 120.400 0.226 0.000 2.178 56 D HA -0.163 4.477 4.640 -0.000 0.000 0.201 56 D C 2.259 178.655 176.300 0.159 0.000 0.980 56 D CA 1.133 55.330 54.000 0.328 0.000 0.842 56 D CB -0.059 41.019 40.800 0.464 0.000 0.948 56 D HN 0.299 nan 8.370 nan 0.000 0.472 57 I N 1.909 122.513 120.570 0.057 0.000 2.090 57 I HA -0.185 3.985 4.170 -0.000 0.000 0.236 57 I C -0.515 175.531 176.117 -0.117 0.000 1.064 57 I CA 1.368 62.612 61.300 -0.092 0.000 1.324 57 I CB -2.584 35.302 38.000 -0.190 0.000 1.044 57 I HN 0.019 nan 8.210 nan 0.000 0.399 58 P HA -0.074 nan 4.420 nan 0.000 0.216 58 P C 2.204 179.500 177.300 -0.008 0.000 1.153 58 P CA 1.315 64.405 63.100 -0.016 0.000 0.848 58 P CB -0.045 31.654 31.700 -0.003 0.000 0.787 59 V N 0.632 120.513 119.914 -0.054 0.000 2.343 59 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 59 V C 2.732 178.777 176.094 -0.081 0.000 1.051 59 V CA 2.403 64.614 62.300 -0.149 0.000 1.036 59 V CB -1.489 30.114 31.823 -0.367 0.000 0.654 59 V HN 0.171 nan 8.190 nan 0.000 0.451 60 S N 0.295 116.002 115.700 0.012 0.000 2.368 60 S HA -0.160 4.310 4.470 -0.000 0.000 0.224 60 S C 1.887 176.474 174.600 -0.021 0.000 1.029 60 S CA 1.244 59.487 58.200 0.072 0.000 0.988 60 S CB -0.446 62.745 63.200 -0.015 0.000 0.838 60 S HN 0.597 nan 8.310 nan 0.000 0.462 61 N N 1.086 119.738 118.700 -0.079 0.000 2.149 61 N HA -0.063 4.677 4.740 -0.000 0.000 0.188 61 N C 1.782 177.281 175.510 -0.017 0.000 1.019 61 N CA 0.920 53.877 53.050 -0.155 0.000 0.857 61 N CB -0.699 37.651 38.487 -0.228 0.000 0.997 61 N HN 0.372 nan 8.380 nan 0.000 0.426 62 C N 0.815 120.189 119.300 0.123 0.000 2.496 62 C HA 0.013 4.473 4.460 -0.000 0.000 0.281 62 C C 2.857 177.877 174.990 0.050 0.000 1.250 62 C CA 0.156 59.260 59.018 0.143 0.000 1.717 62 C CB -1.200 26.554 27.740 0.024 0.000 2.082 62 C HN 0.418 nan 8.230 nan 0.000 0.472 63 L N 0.969 122.203 121.223 0.019 0.000 2.043 63 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 63 L C 1.911 178.825 176.870 0.073 0.000 1.075 63 L CA 1.902 56.765 54.840 0.038 0.000 0.752 63 L CB -0.847 41.268 42.059 0.094 0.000 0.891 63 L HN 0.529 nan 8.230 nan 0.000 0.432 64 N N -1.199 117.549 118.700 0.079 0.000 2.571 64 N HA -0.077 4.663 4.740 -0.000 0.000 0.189 64 N C 1.083 176.588 175.510 -0.009 0.000 1.154 64 N CA 0.321 53.393 53.050 0.037 0.000 0.907 64 N CB 0.174 38.642 38.487 -0.031 0.000 0.977 64 N HN 0.130 nan 8.380 nan 0.000 0.449 65 S N -0.025 115.676 115.700 0.002 0.000 2.568 65 S HA 0.140 4.610 4.470 -0.000 0.000 0.232 65 S C 0.387 175.008 174.600 0.035 0.000 0.975 65 S CA -0.430 57.780 58.200 0.018 0.000 0.949 65 S CB -0.048 63.193 63.200 0.068 0.000 0.829 65 S HN 0.395 nan 8.310 nan 0.000 0.479 66 N N 0.808 119.519 118.700 0.019 0.000 2.829 66 N HA -0.159 4.581 4.740 -0.000 0.000 0.250 66 N C -0.814 174.689 175.510 -0.012 0.000 1.090 66 N CA 0.236 53.288 53.050 0.004 0.000 0.781 66 N CB -0.835 37.656 38.487 0.007 0.000 1.124 66 N HN 0.373 nan 8.380 nan 0.000 0.559 67 I N 1.729 122.292 120.570 -0.012 0.000 2.307 67 I HA 0.114 4.283 4.170 -0.000 0.000 0.289 67 I C 1.200 177.244 176.117 -0.123 0.000 1.021 67 I CA -0.164 61.104 61.300 -0.054 0.000 1.224 67 I CB 1.453 39.443 38.000 -0.016 0.000 1.376 67 I HN 0.165 nan 8.210 nan 0.000 0.470 68 S N 3.811 119.403 115.700 -0.181 0.000 2.559 68 S HA 0.237 4.707 4.470 -0.000 0.000 0.226 68 S C 0.469 174.771 174.600 -0.497 0.000 1.000 68 S CA -0.470 57.576 58.200 -0.256 0.000 0.948 68 S CB 0.043 63.140 63.200 -0.171 0.000 0.870 68 S HN 0.499 nan 8.310 nan 0.000 0.497 69 K N 1.715 121.760 120.400 -0.592 0.000 2.281 69 K HA 0.612 4.932 4.320 -0.000 0.000 0.272 69 K C -1.237 174.779 176.600 -0.972 0.000 1.048 69 K CA -0.114 55.473 56.287 -1.167 0.000 0.898 69 K CB 1.096 33.182 32.500 -0.690 0.000 1.128 69 K HN 0.298 nan 8.250 nan 0.000 0.460 70 I N 3.011 122.878 120.570 -1.173 0.000 2.569 70 I HA 0.320 4.490 4.170 -0.000 0.000 0.290 70 I C -1.075 174.849 176.117 -0.321 0.000 1.088 70 I CA -0.983 59.995 61.300 -0.537 0.000 1.047 70 I CB 1.485 39.266 38.000 -0.366 0.000 1.237 70 I HN 0.471 nan 8.210 nan 0.000 0.421 71 Y N 4.402 124.693 120.300 -0.015 0.000 2.429 71 Y HA 0.643 5.193 4.550 -0.000 0.000 0.342 71 Y C -0.303 175.569 175.900 -0.048 0.000 1.004 71 Y CA -1.019 57.103 58.100 0.036 0.000 1.075 71 Y CB 2.375 40.871 38.460 0.060 0.000 1.214 71 Y HN 0.126 nan 8.280 nan 0.000 0.455 72 V N 5.188 125.184 119.914 0.137 0.000 2.376 72 V HA 0.324 4.444 4.120 -0.000 0.000 0.287 72 V C -0.459 175.644 176.094 0.014 0.000 1.015 72 V CA -0.829 61.494 62.300 0.038 0.000 0.834 72 V CB 1.216 33.050 31.823 0.018 0.000 1.001 72 V HN 0.588 nan 8.190 nan 0.000 0.428 73 L N 4.248 125.470 121.223 -0.002 0.000 2.292 73 L HA 0.723 5.063 4.340 -0.000 0.000 0.284 73 L C 0.240 177.099 176.870 -0.018 0.000 1.065 73 L CA 0.152 54.992 54.840 -0.001 0.000 0.806 73 L CB 1.725 43.803 42.059 0.033 0.000 1.175 73 L HN 0.718 nan 8.230 nan 0.000 0.431 74 T N 1.201 115.747 114.554 -0.013 0.000 3.105 74 T HA 0.107 4.456 4.350 -0.000 0.000 0.321 74 T C 0.310 175.008 174.700 -0.004 0.000 1.135 74 T CA -0.466 61.600 62.100 -0.057 0.000 1.053 74 T CB 1.840 70.619 68.868 -0.148 0.000 1.133 74 T HN 0.743 nan 8.240 nan 0.000 0.463 75 Q N 2.563 122.372 119.800 0.016 0.000 2.096 75 Q HA 0.024 4.364 4.340 -0.000 0.000 0.204 75 Q C 0.204 176.321 176.000 0.195 0.000 0.982 75 Q CA 1.504 57.340 55.803 0.055 0.000 0.850 75 Q CB -0.011 28.689 28.738 -0.064 0.000 0.901 75 Q HN 0.725 nan 8.270 nan 0.000 0.422 76 F N -2.269 117.653 119.950 -0.046 0.000 2.631 76 F HA 0.548 5.075 4.527 -0.000 0.000 0.328 76 F C -0.493 175.321 175.800 0.022 0.000 1.067 76 F CA -1.468 56.533 58.000 0.002 0.000 0.969 76 F CB 1.072 40.063 39.000 -0.014 0.000 1.332 76 F HN -0.256 nan 8.300 nan 0.000 0.490 77 N N -0.602 118.148 118.700 0.084 0.000 2.563 77 N HA 0.733 5.473 4.740 -0.000 0.000 0.288 77 N C -1.703 173.795 175.510 -0.020 0.000 1.246 77 N CA -0.646 52.388 53.050 -0.027 0.000 0.946 77 N CB 1.769 40.291 38.487 0.058 0.000 1.213 77 N HN 0.884 nan 8.380 nan 0.000 0.578 78 S N -0.673 115.012 115.700 -0.025 0.000 2.542 78 S HA 0.466 4.936 4.470 -0.000 0.000 0.276 78 S C 0.232 174.845 174.600 0.022 0.000 1.148 78 S CA -0.441 57.764 58.200 0.008 0.000 0.886 78 S CB 1.108 64.282 63.200 -0.042 0.000 1.109 78 S HN 0.672 nan 8.310 nan 0.000 0.458 79 A N 3.004 125.848 122.820 0.041 0.000 1.865 79 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 79 A C 2.405 180.015 177.584 0.043 0.000 1.191 79 A CA 2.568 54.631 52.037 0.044 0.000 0.623 79 A CB -1.715 17.312 19.000 0.046 0.000 0.826 79 A HN 1.811 nan 8.150 nan 0.000 0.444 80 S N -0.042 115.680 115.700 0.037 0.000 2.370 80 S HA -0.142 4.328 4.470 -0.000 0.000 0.226 80 S C 1.949 176.583 174.600 0.057 0.000 1.033 80 S CA 1.364 59.590 58.200 0.043 0.000 1.011 80 S CB -0.771 62.442 63.200 0.023 0.000 0.852 80 S HN 0.451 nan 8.310 nan 0.000 0.457 81 L N 1.824 123.064 121.223 0.029 0.000 2.042 81 L HA -0.155 4.184 4.340 -0.000 0.000 0.210 81 L C 2.432 179.359 176.870 0.096 0.000 1.076 81 L CA 1.775 56.641 54.840 0.043 0.000 0.749 81 L CB -0.752 41.298 42.059 -0.014 0.000 0.893 81 L HN 0.430 nan 8.230 nan 0.000 0.432 82 N N -0.156 118.586 118.700 0.070 0.000 2.142 82 N HA -0.234 4.505 4.740 -0.000 0.000 0.186 82 N C 1.889 177.449 175.510 0.085 0.000 1.023 82 N CA 1.178 54.273 53.050 0.076 0.000 0.852 82 N CB -0.203 38.319 38.487 0.057 0.000 0.998 82 N HN 0.380 nan 8.380 nan 0.000 0.424 83 R N 0.273 120.823 120.500 0.083 0.000 2.075 83 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 83 R C 2.180 178.530 176.300 0.083 0.000 1.126 83 R CA 1.392 57.535 56.100 0.072 0.000 0.963 83 R CB -0.338 30.001 30.300 0.065 0.000 0.858 83 R HN 0.297 nan 8.270 nan 0.000 0.435 84 H N 0.409 119.491 119.070 0.021 0.000 2.321 84 H HA -0.065 4.490 4.556 -0.000 0.000 0.300 84 H C 1.977 177.318 175.328 0.022 0.000 1.087 84 H CA 2.207 58.262 56.048 0.011 0.000 1.319 84 H CB -0.165 29.616 29.762 0.031 0.000 1.379 84 H HN 0.171 nan 8.280 nan 0.000 0.501 85 L N -0.824 120.495 121.223 0.160 0.000 2.093 85 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 85 L C 2.778 179.696 176.870 0.080 0.000 1.085 85 L CA 1.210 56.165 54.840 0.192 0.000 0.755 85 L CB -0.553 41.653 42.059 0.246 0.000 0.904 85 L HN 0.307 nan 8.230 nan 0.000 0.435 86 S N -0.037 115.691 115.700 0.046 0.000 2.368 86 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 86 S C 2.151 176.732 174.600 -0.031 0.000 1.030 86 S CA 1.300 59.515 58.200 0.026 0.000 0.999 86 S CB 0.001 63.220 63.200 0.032 0.000 0.844 86 S HN 0.353 nan 8.310 nan 0.000 0.459 87 R N 0.146 120.593 120.500 -0.089 0.000 2.100 87 R HA 0.230 4.570 4.340 -0.000 0.000 0.220 87 R C 2.469 178.620 176.300 -0.248 0.000 1.091 87 R CA 0.960 56.985 56.100 -0.126 0.000 0.986 87 R CB -0.321 29.921 30.300 -0.097 0.000 0.888 87 R HN 0.430 nan 8.270 nan 0.000 0.444 88 A N -0.413 122.126 122.820 -0.467 0.000 2.072 88 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 88 A C 1.039 178.089 177.584 -0.890 0.000 1.156 88 A CA 0.845 52.407 52.037 -0.792 0.000 0.701 88 A CB 0.008 18.229 19.000 -1.298 0.000 0.816 88 A HN 0.352 nan 8.150 nan 0.000 0.458 89 Y N -2.850 117.387 120.300 -0.105 0.000 2.640 89 Y HA 0.336 4.886 4.550 -0.000 0.000 0.274 89 Y C 2.556 178.429 175.900 -0.044 0.000 1.164 89 Y CA -0.089 57.968 58.100 -0.071 0.000 1.189 89 Y CB -0.174 38.259 38.460 -0.045 0.000 1.333 89 Y HN 0.171 nan 8.280 nan 0.000 0.494 90 A N 1.185 124.072 122.820 0.112 0.000 1.909 90 A HA -0.247 4.073 4.320 -0.000 0.000 0.221 90 A C 1.722 179.337 177.584 0.052 0.000 1.223 90 A CA 2.176 54.262 52.037 0.080 0.000 0.658 90 A CB -1.306 17.726 19.000 0.054 0.000 0.831 90 A HN 0.452 nan 8.150 nan 0.000 0.462 100 G N 0.822 109.575 108.800 -0.078 0.000 2.844 100 G HA2 0.717 4.677 3.960 -0.000 0.000 0.204 100 G HA3 0.717 4.677 3.960 -0.000 0.000 0.204 100 G C -0.708 174.203 174.900 0.018 0.000 1.815 100 G CA 0.287 45.330 45.100 -0.095 0.000 0.739 100 G HN 0.443 nan 8.290 nan 0.000 0.807 101 F N -2.127 117.758 119.950 -0.108 0.000 2.807 101 F HA 0.707 5.234 4.527 -0.000 0.000 0.316 101 F C -1.642 174.057 175.800 -0.168 0.000 1.162 101 F CA -1.548 56.384 58.000 -0.113 0.000 0.910 101 F CB 1.615 40.541 39.000 -0.124 0.000 1.314 101 F HN 0.318 nan 8.300 nan 0.000 0.454 102 V N 1.388 121.396 119.914 0.157 0.000 2.498 102 V HA 0.418 4.538 4.120 -0.000 0.000 0.283 102 V C -1.098 175.084 176.094 0.146 0.000 1.015 102 V CA -0.583 61.745 62.300 0.048 0.000 0.867 102 V CB 1.191 32.996 31.823 -0.029 0.000 1.025 102 V HN 0.780 nan 8.190 nan 0.000 0.441 103 E N 2.958 123.262 120.200 0.174 0.000 2.199 103 E HA 0.592 4.941 4.350 -0.000 0.000 0.269 103 E C -1.058 175.631 176.600 0.147 0.000 0.899 103 E CA -0.904 55.583 56.400 0.145 0.000 0.772 103 E CB 3.177 32.948 29.700 0.118 0.000 1.155 103 E HN 0.379 nan 8.360 nan 0.000 0.408 104 V N 4.103 124.069 119.914 0.087 0.000 2.488 104 V HA 0.153 4.272 4.120 -0.000 0.000 0.277 104 V C -0.019 176.072 176.094 -0.006 0.000 1.046 104 V CA -0.151 62.176 62.300 0.044 0.000 0.986 104 V CB 0.303 32.145 31.823 0.031 0.000 0.989 104 V HN 0.507 nan 8.190 nan 0.000 0.475 105 L N 5.399 126.571 121.223 -0.085 0.000 2.324 105 L HA 0.682 5.022 4.340 -0.000 0.000 0.274 105 L C 0.351 177.191 176.870 -0.050 0.000 1.012 105 L CA -0.250 54.417 54.840 -0.288 0.000 0.859 105 L CB 1.308 42.827 42.059 -0.900 0.000 1.224 105 L HN 0.741 nan 8.230 nan 0.000 0.429 106 A N 2.072 124.949 122.820 0.095 0.000 2.282 106 A HA 0.776 5.095 4.320 -0.000 0.000 0.319 106 A C 0.819 178.577 177.584 0.290 0.000 1.121 106 A CA 0.204 52.338 52.037 0.161 0.000 0.836 106 A CB 1.425 20.501 19.000 0.127 0.000 1.146 106 A HN 0.796 nan 8.150 nan 0.000 0.494 107 A N -0.249 122.725 122.820 0.256 0.000 2.044 107 A HA 0.266 4.586 4.320 -0.000 0.000 0.213 107 A C 0.867 178.643 177.584 0.321 0.000 1.169 107 A CA 1.119 53.329 52.037 0.288 0.000 0.724 107 A CB -0.053 19.113 19.000 0.276 0.000 0.840 107 A HN 0.817 nan 8.150 nan 0.000 0.463 108 Q N 0.233 120.213 119.800 0.299 0.000 2.269 108 Q HA 0.238 4.578 4.340 -0.000 0.000 0.263 108 Q C -1.313 174.824 176.000 0.228 0.000 0.983 108 Q CA -0.631 55.351 55.803 0.299 0.000 0.777 108 Q CB 1.037 30.015 28.738 0.401 0.000 1.273 108 Q HN 0.213 nan 8.270 nan 0.000 0.440 109 Q N 1.914 121.821 119.800 0.179 0.000 2.903 109 Q HA 0.196 4.535 4.340 -0.000 0.000 0.295 109 Q C -0.818 175.265 176.000 0.138 0.000 1.157 109 Q CA 0.146 56.036 55.803 0.146 0.000 0.930 109 Q CB 0.306 29.115 28.738 0.118 0.000 1.571 109 Q HN 0.454 nan 8.270 nan 0.000 0.440 110 S N 0.683 116.485 115.700 0.171 0.000 2.546 110 S HA 0.535 5.005 4.470 -0.000 0.000 0.274 110 S C -2.208 172.521 174.600 0.214 0.000 1.121 110 S CA -1.382 56.912 58.200 0.158 0.000 0.887 110 S CB 1.631 64.916 63.200 0.141 0.000 1.094 110 S HN 0.042 nan 8.310 nan 0.000 0.474 111 P HA 0.136 nan 4.420 nan 0.000 0.245 111 P C -0.359 177.103 177.300 0.271 0.000 1.206 111 P CA 0.175 63.434 63.100 0.265 0.000 0.781 111 P CB 0.110 31.909 31.700 0.165 0.000 0.994 112 E N 1.413 121.686 120.200 0.122 0.000 2.360 112 E HA 0.083 4.433 4.350 -0.000 0.000 0.269 112 E C -0.103 176.314 176.600 -0.305 0.000 1.022 112 E CA -0.156 56.232 56.400 -0.021 0.000 0.887 112 E CB 0.003 29.705 29.700 0.003 0.000 0.990 112 E HN 0.172 nan 8.360 nan 0.000 0.426 113 N N 4.311 122.718 118.700 -0.488 0.000 2.440 113 N HA 0.042 4.782 4.740 -0.000 0.000 0.265 113 N C -2.263 172.915 175.510 -0.553 0.000 1.239 113 N CA -0.523 51.986 53.050 -0.902 0.000 0.909 113 N CB 0.184 38.366 38.487 -0.508 0.000 1.066 113 N HN 0.175 nan 8.380 nan 0.000 0.474 114 P HA 0.068 nan 4.420 nan 0.000 0.271 114 P C -0.619 176.463 177.300 -0.363 0.000 1.220 114 P CA -0.093 62.748 63.100 -0.433 0.000 0.768 114 P CB 1.050 32.282 31.700 -0.782 0.000 0.848 115 D N 1.821 122.161 120.400 -0.100 0.000 2.328 115 D HA 0.057 4.697 4.640 -0.000 0.000 0.221 115 D C 0.348 176.707 176.300 0.098 0.000 1.072 115 D CA 0.431 54.418 54.000 -0.023 0.000 0.850 115 D CB 0.211 41.031 40.800 0.033 0.000 0.922 115 D HN 0.524 nan 8.370 nan 0.000 0.516 116 W N 0.213 121.517 121.300 0.006 0.000 2.578 116 W HA 0.522 5.182 4.660 -0.000 0.000 0.353 116 W C -0.625 175.958 176.519 0.106 0.000 1.088 116 W CA -1.445 55.931 57.345 0.053 0.000 1.235 116 W CB -0.229 29.251 29.460 0.033 0.000 1.362 116 W HN -0.306 nan 8.180 nan 0.000 0.592 117 F N 2.452 122.512 119.950 0.184 0.000 2.385 117 F HA 0.382 4.908 4.527 -0.000 0.000 0.336 117 F C -0.262 175.619 175.800 0.134 0.000 1.100 117 F CA -0.479 57.550 58.000 0.048 0.000 1.116 117 F CB 1.430 40.467 39.000 0.062 0.000 1.166 117 F HN 0.448 nan 8.300 nan 0.000 0.511 118 Q N 4.235 123.358 119.800 -1.129 0.000 2.263 118 Q HA 0.474 4.814 4.340 -0.000 0.000 0.266 118 Q C -0.890 174.433 176.000 -1.129 0.000 1.002 118 Q CA -0.815 54.495 55.803 -0.822 0.000 0.790 118 Q CB 1.796 30.326 28.738 -0.346 0.000 1.272 118 Q HN 1.005 nan 8.270 nan 0.000 0.435 119 G N 0.694 109.024 108.800 -0.784 0.000 2.504 119 G HA2 0.249 4.209 3.960 -0.000 0.000 0.288 119 G HA3 0.249 4.209 3.960 -0.000 0.000 0.288 119 G C 0.985 175.839 174.900 -0.077 0.000 1.182 119 G CA 0.215 45.134 45.100 -0.301 0.000 0.894 119 G HN 0.781 nan 8.290 nan 0.000 0.521 120 T N -1.644 112.932 114.554 0.038 0.000 2.833 120 T HA -0.088 4.262 4.350 -0.000 0.000 0.269 120 T C 2.434 177.227 174.700 0.156 0.000 1.054 120 T CA 1.799 63.947 62.100 0.081 0.000 1.135 120 T CB -0.222 68.719 68.868 0.123 0.000 0.869 120 T HN 0.649 nan 8.240 nan 0.000 0.466 121 A N 2.104 125.052 122.820 0.214 0.000 1.930 121 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 121 A C 2.180 179.873 177.584 0.181 0.000 1.175 121 A CA 1.503 53.706 52.037 0.278 0.000 0.627 121 A CB -0.594 18.501 19.000 0.158 0.000 0.815 121 A HN 0.488 nan 8.150 nan 0.000 0.443 122 D N 0.312 120.778 120.400 0.110 0.000 2.144 122 D HA -0.004 4.636 4.640 -0.000 0.000 0.200 122 D C 2.225 178.574 176.300 0.082 0.000 0.978 122 D CA 1.307 55.355 54.000 0.081 0.000 0.833 122 D CB -0.458 40.368 40.800 0.044 0.000 0.961 122 D HN 0.408 nan 8.370 nan 0.000 0.470 123 A N 0.907 123.773 122.820 0.077 0.000 1.851 123 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 123 A C 2.550 180.231 177.584 0.162 0.000 1.195 123 A CA 1.729 53.828 52.037 0.102 0.000 0.622 123 A CB -0.904 18.136 19.000 0.067 0.000 0.831 123 A HN 0.149 nan 8.150 nan 0.000 0.444 124 V N -0.001 120.016 119.914 0.171 0.000 2.358 124 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 124 V C 2.635 178.857 176.094 0.214 0.000 1.047 124 V CA 2.185 64.646 62.300 0.269 0.000 1.035 124 V CB -0.893 31.042 31.823 0.187 0.000 0.658 124 V HN 0.650 nan 8.190 nan 0.000 0.452 125 R N 0.105 120.706 120.500 0.167 0.000 2.105 125 R HA -0.264 4.076 4.340 -0.000 0.000 0.239 125 R C 2.408 178.742 176.300 0.057 0.000 1.135 125 R CA 2.136 58.312 56.100 0.126 0.000 0.967 125 R CB -0.280 30.091 30.300 0.120 0.000 0.861 125 R HN 0.640 nan 8.270 nan 0.000 0.442 126 Q N -0.877 118.928 119.800 0.009 0.000 2.291 126 Q HA -0.174 4.166 4.340 -0.000 0.000 0.206 126 Q C 0.284 176.155 176.000 -0.215 0.000 0.976 126 Q CA 1.421 57.164 55.803 -0.100 0.000 0.875 126 Q CB 0.166 28.794 28.738 -0.184 0.000 0.927 126 Q HN 0.540 nan 8.270 nan 0.000 0.450 127 Y N -1.089 119.025 120.300 -0.310 0.000 2.660 127 Y HA 0.093 4.643 4.550 -0.000 0.000 0.254 127 Y C 0.974 176.022 175.900 -1.420 0.000 1.176 127 Y CA -0.617 56.894 58.100 -0.982 0.000 1.195 127 Y CB 0.783 38.518 38.460 -1.207 0.000 1.190 127 Y HN 0.145 nan 8.280 nan 0.000 0.535 128 L N 1.073 122.011 121.223 -0.475 0.000 2.127 128 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 128 L C 2.330 179.107 176.870 -0.155 0.000 1.089 128 L CA 1.802 56.531 54.840 -0.185 0.000 0.757 128 L CB -0.793 41.327 42.059 0.102 0.000 0.899 128 L HN 0.539 nan 8.230 nan 0.000 0.434 129 W N -1.442 119.790 121.300 -0.113 0.000 2.374 129 W HA -0.204 4.456 4.660 -0.000 0.000 0.288 129 W C 1.947 178.438 176.519 -0.047 0.000 1.218 129 W CA 0.768 58.082 57.345 -0.051 0.000 1.245 129 W CB -1.224 28.195 29.460 -0.067 0.000 1.126 129 W HN 0.216 nan 8.180 nan 0.000 0.545 130 L N -0.168 120.355 121.223 -1.168 0.000 2.068 130 L HA -0.084 4.256 4.340 -0.000 0.000 0.204 130 L C 2.902 179.608 176.870 -0.274 0.000 1.076 130 L CA 1.383 55.615 54.840 -1.013 0.000 0.753 130 L CB -0.742 40.352 42.059 -1.608 0.000 0.910 130 L HN -0.201 nan 8.230 nan 0.000 0.439 131 F N 0.135 119.922 119.950 -0.272 0.000 2.095 131 F HA -0.269 4.258 4.527 -0.000 0.000 0.298 131 F C 2.587 178.542 175.800 0.258 0.000 1.104 131 F CA 0.529 58.524 58.000 -0.007 0.000 1.232 131 F CB -0.313 38.479 39.000 -0.347 0.000 0.987 131 F HN 0.110 nan 8.300 nan 0.000 0.475 132 E N 0.729 121.141 120.200 0.353 0.000 2.273 132 E HA -0.202 4.147 4.350 -0.000 0.000 0.198 132 E C 1.730 178.465 176.600 0.226 0.000 1.002 132 E CA 1.028 57.617 56.400 0.316 0.000 0.828 132 E CB -0.459 29.384 29.700 0.238 0.000 0.747 132 E HN 0.597 nan 8.360 nan 0.000 0.491 133 E N -0.184 120.104 120.200 0.147 0.000 2.418 133 E HA -0.065 4.285 4.350 -0.000 0.000 0.197 133 E C 0.295 176.859 176.600 -0.060 0.000 1.026 133 E CA 0.254 56.666 56.400 0.020 0.000 0.862 133 E CB 0.061 29.718 29.700 -0.073 0.000 0.799 133 E HN 0.326 nan 8.360 nan 0.000 0.518 134 H N 0.300 119.499 119.070 0.214 0.000 2.487 134 H HA 0.131 4.686 4.556 -0.000 0.000 0.333 134 H C -0.099 175.328 175.328 0.165 0.000 1.114 134 H CA 0.171 56.350 56.048 0.218 0.000 1.310 134 H CB 1.355 31.304 29.762 0.311 0.000 1.462 134 H HN -0.163 nan 8.280 nan 0.000 0.516 135 T N 4.289 118.979 114.554 0.226 0.000 3.579 135 T HA 0.259 4.609 4.350 -0.000 0.000 0.328 135 T C 0.511 175.281 174.700 0.117 0.000 1.481 135 T CA -0.502 61.681 62.100 0.139 0.000 1.144 135 T CB -1.039 67.888 68.868 0.099 0.000 1.205 135 T HN 0.382 nan 8.240 nan 0.000 0.812 136 V N 0.337 120.309 119.914 0.097 0.000 3.113 136 V HA 0.604 4.724 4.120 -0.000 0.000 0.316 136 V C 0.816 176.872 176.094 -0.063 0.000 1.125 136 V CA -1.068 61.245 62.300 0.022 0.000 1.026 136 V CB 1.727 33.567 31.823 0.028 0.000 1.080 136 V HN 0.436 nan 8.190 nan 0.000 0.444 137 L N -0.522 120.650 121.223 -0.086 0.000 2.200 137 L HA 0.414 4.754 4.340 -0.000 0.000 0.200 137 L C 0.679 177.432 176.870 -0.194 0.000 1.072 137 L CA 0.846 55.625 54.840 -0.101 0.000 0.787 137 L CB 0.072 42.103 42.059 -0.047 0.000 0.957 137 L HN 0.783 nan 8.230 nan 0.000 0.459 138 E N -1.886 118.179 120.200 -0.225 0.000 2.392 138 E HA 0.418 4.767 4.350 -0.000 0.000 0.269 138 E C -1.634 174.793 176.600 -0.288 0.000 0.924 138 E CA -0.530 55.690 56.400 -0.300 0.000 0.784 138 E CB 1.665 31.208 29.700 -0.262 0.000 1.292 138 E HN -0.062 nan 8.360 nan 0.000 0.447 139 Y N 0.786 121.010 120.300 -0.126 0.000 2.335 139 Y HA 0.433 4.982 4.550 -0.000 0.000 0.338 139 Y C -0.660 175.133 175.900 -0.178 0.000 0.977 139 Y CA -1.341 56.663 58.100 -0.161 0.000 1.114 139 Y CB 1.331 39.690 38.460 -0.169 0.000 1.182 139 Y HN 0.272 nan 8.280 nan 0.000 0.463 140 L N 5.639 126.844 121.223 -0.031 0.000 2.264 140 L HA 0.483 4.823 4.340 -0.000 0.000 0.289 140 L C -1.169 175.623 176.870 -0.131 0.000 1.044 140 L CA -0.471 54.308 54.840 -0.102 0.000 0.807 140 L CB 0.287 42.243 42.059 -0.171 0.000 1.192 140 L HN 0.423 nan 8.230 nan 0.000 0.425 141 I N 6.939 127.461 120.570 -0.079 0.000 2.354 141 I HA 0.401 4.570 4.170 -0.000 0.000 0.292 141 I C -0.450 175.600 176.117 -0.113 0.000 0.989 141 I CA -0.434 60.795 61.300 -0.118 0.000 1.188 141 I CB 1.226 39.174 38.000 -0.088 0.000 1.342 141 I HN 0.547 nan 8.210 nan 0.000 0.457 142 L N 4.816 125.954 121.223 -0.142 0.000 2.408 142 L HA 0.721 5.061 4.340 -0.000 0.000 0.268 142 L C 0.366 177.182 176.870 -0.090 0.000 0.986 142 L CA -0.842 53.928 54.840 -0.116 0.000 0.820 142 L CB 2.027 44.025 42.059 -0.101 0.000 1.303 142 L HN 0.646 nan 8.230 nan 0.000 0.411 143 A N 1.112 123.879 122.820 -0.087 0.000 2.386 143 A HA 0.516 4.835 4.320 -0.000 0.000 0.248 143 A C 0.990 178.447 177.584 -0.211 0.000 1.082 143 A CA 0.363 52.286 52.037 -0.191 0.000 0.789 143 A CB 0.392 19.146 19.000 -0.410 0.000 1.025 143 A HN 0.948 nan 8.150 nan 0.000 0.490 144 G N 0.074 108.750 108.800 -0.207 0.000 3.605 144 G HA2 0.368 4.328 3.960 -0.000 0.000 0.277 144 G HA3 0.368 4.328 3.960 -0.000 0.000 0.277 144 G C -0.154 174.658 174.900 -0.147 0.000 1.093 144 G CA 0.614 45.630 45.100 -0.139 0.000 0.821 144 G HN 0.818 nan 8.290 nan 0.000 0.532 145 D N -1.124 119.114 120.400 -0.270 0.000 2.992 145 D HA 0.128 4.768 4.640 -0.000 0.000 0.372 145 D C -0.520 175.717 176.300 -0.105 0.000 1.374 145 D CA -0.516 53.395 54.000 -0.148 0.000 0.769 145 D CB -0.997 39.755 40.800 -0.081 0.000 1.215 145 D HN 0.394 nan 8.370 nan 0.000 0.473 146 H N -0.211 118.803 119.070 -0.093 0.000 2.637 146 H HA 0.445 5.001 4.556 -0.000 0.000 0.363 146 H C -0.781 174.414 175.328 -0.221 0.000 1.131 146 H CA -1.075 54.791 56.048 -0.303 0.000 1.183 146 H CB 2.934 32.500 29.762 -0.326 0.000 1.637 146 H HN -0.027 nan 8.280 nan 0.000 0.531 147 L N 5.288 126.330 121.223 -0.302 0.000 2.280 147 L HA 0.367 4.707 4.340 -0.000 0.000 0.287 147 L C -1.540 175.104 176.870 -0.376 0.000 1.023 147 L CA -0.418 54.163 54.840 -0.431 0.000 0.819 147 L CB 0.055 41.846 42.059 -0.447 0.000 1.212 147 L HN 0.840 nan 8.230 nan 0.000 0.420 148 Y N 2.718 122.655 120.300 -0.605 0.000 2.765 148 Y HA 0.429 4.979 4.550 -0.000 0.000 0.350 148 Y C -1.488 174.432 175.900 0.033 0.000 1.196 148 Y CA -1.342 56.647 58.100 -0.186 0.000 1.119 148 Y CB 0.891 39.398 38.460 0.077 0.000 1.368 148 Y HN 0.573 nan 8.280 nan 0.000 0.463 149 R N 3.599 124.255 120.500 0.261 0.000 2.514 149 R HA 0.842 5.182 4.340 -0.000 0.000 0.301 149 R C -1.598 174.800 176.300 0.165 0.000 0.962 149 R CA -0.902 55.245 56.100 0.079 0.000 0.882 149 R CB 1.780 32.164 30.300 0.141 0.000 1.143 149 R HN 1.031 nan 8.270 nan 0.000 0.452 150 M N 3.350 122.908 119.600 -0.071 0.000 2.373 150 M HA 0.207 4.687 4.480 -0.000 0.000 0.290 150 M C -2.098 173.950 176.300 -0.419 0.000 1.143 150 M CA -0.669 54.592 55.300 -0.065 0.000 0.949 150 M CB 2.204 34.960 32.600 0.261 0.000 1.756 150 M HN 0.671 nan 8.290 nan 0.000 0.494 151 D N 3.517 123.779 120.400 -0.229 0.000 2.359 151 D HA 0.192 4.832 4.640 -0.000 0.000 0.230 151 D C -0.233 176.002 176.300 -0.108 0.000 1.118 151 D CA 0.063 53.940 54.000 -0.206 0.000 0.844 151 D CB 0.545 41.304 40.800 -0.068 0.000 1.059 151 D HN 0.727 nan 8.370 nan 0.000 0.493 152 Y N 1.955 122.309 120.300 0.091 0.000 2.578 152 Y HA -0.038 4.512 4.550 -0.000 0.000 0.297 152 Y C 2.102 178.074 175.900 0.119 0.000 1.176 152 Y CA -0.071 58.114 58.100 0.142 0.000 1.315 152 Y CB 0.449 38.993 38.460 0.139 0.000 1.031 152 Y HN 0.445 nan 8.280 nan 0.000 0.524 153 E N 0.500 120.803 120.200 0.173 0.000 2.028 153 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 153 E C 2.086 178.736 176.600 0.082 0.000 0.988 153 E CA 0.899 57.361 56.400 0.104 0.000 0.799 153 E CB 0.106 29.844 29.700 0.063 0.000 0.755 153 E HN 0.162 nan 8.360 nan 0.000 0.447 154 K N 0.453 120.910 120.400 0.094 0.000 2.032 154 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 154 K C 2.030 178.624 176.600 -0.009 0.000 1.048 154 K CA 0.974 57.321 56.287 0.101 0.000 0.927 154 K CB -0.770 31.845 32.500 0.193 0.000 0.712 154 K HN 0.134 nan 8.250 nan 0.000 0.441 155 F N 1.940 121.669 119.950 -0.368 0.000 2.065 155 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 155 F C 2.115 177.721 175.800 -0.324 0.000 1.112 155 F CA 1.361 58.892 58.000 -0.783 0.000 1.212 155 F CB -0.486 38.248 39.000 -0.444 0.000 0.975 155 F HN -0.080 nan 8.300 nan 0.000 0.476 156 I N -0.298 120.148 120.570 -0.206 0.000 2.394 156 I HA -0.273 3.897 4.170 -0.000 0.000 0.251 156 I C 2.517 178.580 176.117 -0.090 0.000 1.136 156 I CA 1.155 62.318 61.300 -0.228 0.000 1.425 156 I CB -0.582 37.362 38.000 -0.093 0.000 1.079 156 I HN 0.289 nan 8.210 nan 0.000 0.425 157 Q N 0.741 120.517 119.800 -0.040 0.000 2.050 157 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 157 Q C 2.444 178.452 176.000 0.013 0.000 0.980 157 Q CA 1.972 57.778 55.803 0.006 0.000 0.840 157 Q CB -0.138 28.622 28.738 0.037 0.000 0.898 157 Q HN 0.578 nan 8.270 nan 0.000 0.424 158 A N -0.046 122.786 122.820 0.019 0.000 1.908 158 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 158 A C 1.732 179.326 177.584 0.018 0.000 1.181 158 A CA 2.025 54.110 52.037 0.080 0.000 0.627 158 A CB -1.038 18.110 19.000 0.247 0.000 0.818 158 A HN 0.629 nan 8.150 nan 0.000 0.445 159 H N -0.421 118.554 119.070 -0.158 0.000 2.387 159 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 159 H C 2.223 177.498 175.328 -0.088 0.000 1.099 159 H CA 2.198 58.149 56.048 -0.162 0.000 1.315 159 H CB -0.046 29.543 29.762 -0.289 0.000 1.380 159 H HN 0.465 nan 8.280 nan 0.000 0.513 160 R N -0.053 120.411 120.500 -0.060 0.000 2.075 160 R HA -0.043 4.297 4.340 -0.000 0.000 0.226 160 R C 2.389 178.639 176.300 -0.082 0.000 1.114 160 R CA 1.362 57.415 56.100 -0.079 0.000 0.972 160 R CB -0.030 30.271 30.300 0.001 0.000 0.869 160 R HN 0.510 nan 8.270 nan 0.000 0.437 161 E N -0.012 120.163 120.200 -0.042 0.000 2.077 161 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 161 E C 1.711 178.287 176.600 -0.040 0.000 0.989 161 E CA 1.788 58.173 56.400 -0.025 0.000 0.800 161 E CB -0.014 29.689 29.700 0.005 0.000 0.746 161 E HN 0.380 nan 8.360 nan 0.000 0.452 162 T N -1.541 112.979 114.554 -0.057 0.000 3.148 162 T HA -0.032 4.318 4.350 -0.000 0.000 0.253 162 T C 0.622 175.263 174.700 -0.098 0.000 1.134 162 T CA 0.581 62.648 62.100 -0.056 0.000 1.051 162 T CB 0.096 68.945 68.868 -0.032 0.000 0.959 162 T HN 0.040 nan 8.240 nan 0.000 0.525 163 D N 0.757 121.071 120.400 -0.144 0.000 2.955 163 D HA -0.188 4.452 4.640 -0.000 0.000 0.226 163 D C 0.371 176.546 176.300 -0.208 0.000 1.178 163 D CA 0.698 54.601 54.000 -0.162 0.000 0.808 163 D CB -1.499 39.250 40.800 -0.084 0.000 1.099 163 D HN 0.943 nan 8.370 nan 0.000 0.421 164 A N -0.129 122.510 122.820 -0.302 0.000 2.492 164 A HA 0.148 4.468 4.320 -0.000 0.000 0.236 164 A C 1.340 178.778 177.584 -0.242 0.000 1.078 164 A CA 0.818 52.712 52.037 -0.239 0.000 0.773 164 A CB 0.349 19.238 19.000 -0.185 0.000 1.023 164 A HN 0.252 nan 8.150 nan 0.000 0.504 165 D N -0.365 120.030 120.400 -0.008 0.000 2.277 165 D HA 0.216 4.856 4.640 -0.000 0.000 0.209 165 D C 0.139 176.595 176.300 0.260 0.000 0.970 165 D CA 1.194 55.255 54.000 0.102 0.000 0.874 165 D CB 0.257 41.105 40.800 0.080 0.000 0.982 165 D HN 0.491 nan 8.370 nan 0.000 0.504 166 I N 0.085 120.798 120.570 0.238 0.000 2.752 166 I HA 0.155 4.325 4.170 -0.000 0.000 0.295 166 I C -0.960 175.320 176.117 0.271 0.000 1.219 166 I CA -0.366 61.086 61.300 0.254 0.000 1.030 166 I CB 2.780 40.883 38.000 0.171 0.000 1.259 166 I HN -0.364 nan 8.210 nan 0.000 0.423 167 T N 4.569 119.283 114.554 0.268 0.000 2.848 167 T HA 0.561 4.911 4.350 -0.000 0.000 0.285 167 T C -0.610 174.335 174.700 0.408 0.000 0.995 167 T CA -0.537 61.713 62.100 0.250 0.000 0.970 167 T CB 2.157 71.047 68.868 0.037 0.000 0.976 167 T HN 0.188 nan 8.240 nan 0.000 0.441 168 V N 2.397 122.588 119.914 0.463 0.000 2.409 168 V HA 0.702 4.822 4.120 -0.000 0.000 0.291 168 V C 0.504 176.838 176.094 0.401 0.000 1.020 168 V CA -1.214 61.383 62.300 0.495 0.000 0.848 168 V CB 1.310 33.403 31.823 0.449 0.000 0.990 168 V HN 1.125 nan 8.190 nan 0.000 0.430 169 A N 3.938 126.887 122.820 0.215 0.000 2.477 169 A HA 0.715 5.035 4.320 -0.000 0.000 0.246 169 A C 0.481 178.033 177.584 -0.053 0.000 1.078 169 A CA 0.361 52.403 52.037 0.007 0.000 0.770 169 A CB 0.303 19.063 19.000 -0.399 0.000 1.011 169 A HN 1.425 nan 8.150 nan 0.000 0.494 170 A N 1.857 124.663 122.820 -0.024 0.000 2.337 170 A HA 0.657 4.977 4.320 -0.000 0.000 0.329 170 A C -0.839 176.637 177.584 -0.179 0.000 1.146 170 A CA -0.491 51.483 52.037 -0.106 0.000 0.800 170 A CB 0.952 19.922 19.000 -0.050 0.000 1.220 170 A HN 1.394 nan 8.150 nan 0.000 0.472 171 L N 4.441 125.486 121.223 -0.296 0.000 2.316 171 L HA 0.558 4.898 4.340 -0.000 0.000 0.280 171 L C -2.413 174.297 176.870 -0.266 0.000 1.006 171 L CA -1.885 52.747 54.840 -0.348 0.000 0.836 171 L CB 1.869 43.521 42.059 -0.678 0.000 1.221 171 L HN 0.446 nan 8.230 nan 0.000 0.418 172 P HA 0.311 nan 4.420 nan 0.000 0.280 172 P C -1.260 175.973 177.300 -0.112 0.000 1.244 172 P CA -0.286 62.747 63.100 -0.112 0.000 0.784 172 P CB 1.121 32.772 31.700 -0.080 0.000 0.913 173 M N 0.805 120.369 119.600 -0.059 0.000 2.683 173 M HA 0.507 4.987 4.480 -0.000 0.000 0.274 173 M C -0.850 175.513 176.300 0.106 0.000 1.272 173 M CA -1.036 54.240 55.300 -0.038 0.000 0.833 173 M CB 1.759 34.258 32.600 -0.169 0.000 1.708 173 M HN 0.074 nan 8.290 nan 0.000 0.463 174 D N 0.246 120.707 120.400 0.101 0.000 2.451 174 D HA 0.144 4.784 4.640 -0.000 0.000 0.259 174 D C 0.517 176.943 176.300 0.210 0.000 1.201 174 D CA -0.270 53.842 54.000 0.187 0.000 1.028 174 D CB 0.675 41.539 40.800 0.107 0.000 1.095 174 D HN 0.922 nan 8.370 nan 0.000 0.539 175 E N -0.407 119.957 120.200 0.275 0.000 2.118 175 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 175 E C 1.781 178.354 176.600 -0.044 0.000 0.992 175 E CA 1.204 57.675 56.400 0.118 0.000 0.804 175 E CB 0.099 29.947 29.700 0.247 0.000 0.741 175 E HN 0.454 nan 8.360 nan 0.000 0.458 176 K N 0.413 120.829 120.400 0.026 0.000 1.985 176 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 176 K C 2.417 179.031 176.600 0.023 0.000 1.047 176 K CA 1.569 57.868 56.287 0.021 0.000 0.932 176 K CB -0.143 32.383 32.500 0.043 0.000 0.716 176 K HN -0.015 nan 8.250 nan 0.000 0.439 177 R N 0.011 120.542 120.500 0.052 0.000 2.115 177 R HA -0.073 4.267 4.340 -0.000 0.000 0.230 177 R C 2.120 178.533 176.300 0.190 0.000 1.111 177 R CA 1.079 57.261 56.100 0.137 0.000 0.976 177 R CB -0.204 30.168 30.300 0.119 0.000 0.870 177 R HN 0.294 nan 8.270 nan 0.000 0.445 178 A N 0.542 123.349 122.820 -0.022 0.000 1.917 178 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 178 A C 2.102 179.679 177.584 -0.012 0.000 1.182 178 A CA 2.280 54.239 52.037 -0.129 0.000 0.633 178 A CB -1.195 17.395 19.000 -0.683 0.000 0.819 178 A HN 0.623 nan 8.150 nan 0.000 0.448 179 T N -2.432 112.080 114.554 -0.069 0.000 2.996 179 T HA 0.115 4.464 4.350 -0.000 0.000 0.271 179 T C 1.454 176.145 174.700 -0.015 0.000 1.126 179 T CA 1.427 63.498 62.100 -0.049 0.000 1.103 179 T CB -0.348 68.486 68.868 -0.057 0.000 0.870 179 T HN 0.657 nan 8.240 nan 0.000 0.528 180 A N -0.275 122.547 122.820 0.003 0.000 2.275 180 A HA 0.571 4.891 4.320 -0.000 0.000 0.212 180 A C 0.233 177.558 177.584 -0.432 0.000 1.201 180 A CA -0.379 51.507 52.037 -0.252 0.000 0.843 180 A CB -0.115 18.626 19.000 -0.432 0.000 0.873 180 A HN 0.460 nan 8.150 nan 0.000 0.492 181 F N -1.501 118.433 119.950 -0.028 0.000 2.639 181 F HA 0.621 5.148 4.527 -0.000 0.000 0.339 181 F C 0.934 176.736 175.800 0.004 0.000 1.071 181 F CA -1.385 56.609 58.000 -0.010 0.000 0.994 181 F CB 0.639 39.614 39.000 -0.042 0.000 1.341 181 F HN -0.057 nan 8.300 nan 0.000 0.498 182 G N 1.735 110.687 108.800 0.253 0.000 2.356 182 G HA2 0.531 4.491 3.960 -0.000 0.000 0.300 182 G HA3 0.531 4.491 3.960 -0.000 0.000 0.300 182 G C -0.695 174.322 174.900 0.196 0.000 1.107 182 G CA -0.417 44.807 45.100 0.206 0.000 0.960 182 G HN 0.449 nan 8.290 nan 0.000 0.418 183 L N 1.852 123.159 121.223 0.140 0.000 2.421 183 L HA 0.566 4.905 4.340 -0.000 0.000 0.263 183 L C 0.564 177.448 176.870 0.023 0.000 1.122 183 L CA -0.444 54.443 54.840 0.079 0.000 0.804 183 L CB 1.344 43.449 42.059 0.077 0.000 1.150 183 L HN 0.315 nan 8.230 nan 0.000 0.457 184 M N 1.624 121.182 119.600 -0.071 0.000 2.530 184 M HA 0.445 4.924 4.480 -0.000 0.000 0.307 184 M C -0.824 175.371 176.300 -0.174 0.000 1.161 184 M CA -0.588 54.550 55.300 -0.271 0.000 0.903 184 M CB 2.674 35.054 32.600 -0.367 0.000 1.711 184 M HN 0.370 nan 8.290 nan 0.000 0.451 185 K N 3.477 123.748 120.400 -0.215 0.000 2.292 185 K HA 0.694 5.014 4.320 -0.000 0.000 0.257 185 K C -1.407 175.115 176.600 -0.130 0.000 0.940 185 K CA -0.680 55.534 56.287 -0.122 0.000 0.811 185 K CB 1.453 33.907 32.500 -0.076 0.000 1.120 185 K HN 0.730 nan 8.250 nan 0.000 0.428 186 I N 0.648 121.163 120.570 -0.091 0.000 2.957 186 I HA 0.471 4.640 4.170 -0.000 0.000 0.310 186 I C -0.186 175.901 176.117 -0.050 0.000 1.063 186 I CA -0.869 60.389 61.300 -0.071 0.000 1.033 186 I CB 1.255 39.218 38.000 -0.061 0.000 1.230 186 I HN 0.779 nan 8.210 nan 0.000 0.447 187 D N 2.956 123.334 120.400 -0.036 0.000 2.342 187 D HA 0.016 4.656 4.640 -0.000 0.000 0.284 187 D C 0.758 177.040 176.300 -0.030 0.000 1.198 187 D CA 0.203 54.186 54.000 -0.028 0.000 1.061 187 D CB -0.029 40.760 40.800 -0.018 0.000 1.130 187 D HN 0.643 nan 8.370 nan 0.000 0.541 188 E N -0.797 119.388 120.200 -0.025 0.000 2.463 188 E HA -0.009 4.341 4.350 -0.000 0.000 0.193 188 E C 0.109 176.696 176.600 -0.022 0.000 1.041 188 E CA 0.265 56.650 56.400 -0.026 0.000 0.879 188 E CB -0.214 29.472 29.700 -0.024 0.000 0.997 188 E HN 0.654 nan 8.360 nan 0.000 0.478 189 E N -0.023 120.166 120.200 -0.018 0.000 2.693 189 E HA 0.256 4.606 4.350 -0.000 0.000 0.214 189 E C 0.402 176.997 176.600 -0.008 0.000 0.990 189 E CA 0.071 56.464 56.400 -0.012 0.000 1.047 189 E CB 0.694 30.390 29.700 -0.007 0.000 1.039 189 E HN 0.395 nan 8.360 nan 0.000 0.475 190 G N 2.577 111.368 108.800 -0.015 0.000 2.212 190 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.266 190 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.266 190 G C 0.494 175.395 174.900 0.002 0.000 0.978 190 G CA 0.590 45.684 45.100 -0.009 0.000 0.632 190 G HN 0.311 nan 8.290 nan 0.000 0.537 191 R N 0.407 120.908 120.500 0.001 0.000 2.543 191 R HA 0.533 4.873 4.340 -0.000 0.000 0.277 191 R C 0.421 176.713 176.300 -0.014 0.000 1.074 191 R CA -0.442 55.663 56.100 0.008 0.000 1.076 191 R CB 0.129 30.435 30.300 0.010 0.000 0.993 191 R HN 0.273 nan 8.270 nan 0.000 0.459 192 I N 6.603 127.165 120.570 -0.013 0.000 2.395 192 I HA 0.091 4.261 4.170 -0.000 0.000 0.289 192 I C 1.240 177.324 176.117 -0.054 0.000 1.023 192 I CA -0.047 61.204 61.300 -0.081 0.000 1.350 192 I CB 1.339 39.267 38.000 -0.121 0.000 1.409 192 I HN 0.721 nan 8.210 nan 0.000 0.507 193 I N 1.361 121.879 120.570 -0.085 0.000 4.403 193 I HA 0.471 4.640 4.170 -0.000 0.000 0.331 193 I C 0.322 176.433 176.117 -0.011 0.000 1.327 193 I CA 0.048 61.335 61.300 -0.022 0.000 1.175 193 I CB 0.639 38.631 38.000 -0.013 0.000 1.165 193 I HN 0.540 nan 8.210 nan 0.000 0.413 194 E N 0.736 120.870 120.200 -0.111 0.000 2.392 194 E HA 0.570 4.920 4.350 -0.000 0.000 0.279 194 E C -1.972 174.499 176.600 -0.215 0.000 0.964 194 E CA -0.644 55.733 56.400 -0.039 0.000 0.777 194 E CB 2.659 32.357 29.700 -0.003 0.000 1.249 194 E HN 0.074 nan 8.360 nan 0.000 0.449 195 F N 0.760 120.725 119.950 0.026 0.000 2.563 195 F HA 0.753 5.280 4.527 -0.000 0.000 0.316 195 F C -0.224 175.595 175.800 0.030 0.000 1.076 195 F CA -0.587 57.430 58.000 0.030 0.000 0.921 195 F CB 2.465 41.475 39.000 0.018 0.000 1.209 195 F HN 0.435 nan 8.300 nan 0.000 0.462 196 A N 2.031 124.987 122.820 0.227 0.000 2.499 196 A HA 0.542 4.862 4.320 -0.000 0.000 0.280 196 A C -1.181 176.481 177.584 0.131 0.000 1.135 196 A CA -0.635 51.486 52.037 0.140 0.000 0.744 196 A CB 0.828 19.884 19.000 0.093 0.000 1.213 196 A HN 0.614 nan 8.150 nan 0.000 0.434 197 E N 2.565 122.830 120.200 0.107 0.000 2.159 197 E HA 0.248 4.598 4.350 -0.000 0.000 0.272 197 E C -0.119 176.512 176.600 0.052 0.000 1.138 197 E CA 0.405 56.855 56.400 0.083 0.000 0.915 197 E CB -0.425 29.307 29.700 0.053 0.000 1.028 197 E HN 0.472 nan 8.360 nan 0.000 0.423 198 K N 3.615 124.046 120.400 0.052 0.000 3.278 198 K HA -0.157 4.163 4.320 -0.000 0.000 0.270 198 K C -2.170 174.432 176.600 0.004 0.000 0.955 198 K CA 0.601 56.898 56.287 0.017 0.000 0.723 198 K CB -1.317 31.177 32.500 -0.009 0.000 1.382 198 K HN 0.554 nan 8.250 nan 0.000 0.461 199 P HA 0.008 nan 4.420 nan 0.000 0.272 199 P C -0.314 176.968 177.300 -0.030 0.000 1.240 199 P CA 0.253 63.351 63.100 -0.004 0.000 0.791 199 P CB 0.836 32.540 31.700 0.007 0.000 0.978 200 Q N -0.933 118.857 119.800 -0.016 0.000 2.626 200 Q HA 0.481 4.821 4.340 -0.000 0.000 0.300 200 Q C 0.580 176.580 176.000 0.000 0.000 0.988 200 Q CA -0.482 55.310 55.803 -0.019 0.000 0.761 200 Q CB 1.758 30.488 28.738 -0.014 0.000 1.494 200 Q HN 0.696 nan 8.270 nan 0.000 0.439 201 G N 1.023 109.825 108.800 0.005 0.000 2.698 201 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.337 201 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.337 201 G C 0.639 175.557 174.900 0.031 0.000 1.286 201 G CA 1.147 46.258 45.100 0.018 0.000 1.000 201 G HN 0.763 nan 8.290 nan 0.000 0.547 202 E N -0.137 120.082 120.200 0.030 0.000 2.106 202 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 202 E C 2.564 179.191 176.600 0.045 0.000 0.984 202 E CA 1.102 57.524 56.400 0.037 0.000 0.806 202 E CB -0.136 29.581 29.700 0.029 0.000 0.750 202 E HN 0.599 nan 8.360 nan 0.000 0.458 203 Q N 0.691 120.514 119.800 0.038 0.000 2.124 203 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 203 Q C 2.308 178.344 176.000 0.060 0.000 0.977 203 Q CA 0.775 56.605 55.803 0.044 0.000 0.850 203 Q CB 0.026 28.785 28.738 0.034 0.000 0.901 203 Q HN 0.273 nan 8.270 nan 0.000 0.429 204 L N 0.710 121.961 121.223 0.048 0.000 1.994 204 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 204 L C 2.104 179.094 176.870 0.201 0.000 1.071 204 L CA 1.829 56.699 54.840 0.050 0.000 0.745 204 L CB -0.925 41.112 42.059 -0.037 0.000 0.892 204 L HN 0.353 nan 8.230 nan 0.000 0.431 205 Q N 0.237 120.135 119.800 0.164 0.000 2.135 205 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 205 Q C 2.026 178.107 176.000 0.135 0.000 0.981 205 Q CA 1.642 57.551 55.803 0.177 0.000 0.856 205 Q CB -0.529 28.270 28.738 0.101 0.000 0.902 205 Q HN 0.654 nan 8.270 nan 0.000 0.425 206 A N -0.333 122.549 122.820 0.103 0.000 2.255 206 A HA -0.017 4.302 4.320 -0.000 0.000 0.206 206 A C 1.585 179.215 177.584 0.077 0.000 1.193 206 A CA 0.581 52.659 52.037 0.069 0.000 0.794 206 A CB -0.110 18.921 19.000 0.052 0.000 0.794 206 A HN 0.153 nan 8.150 nan 0.000 0.481 207 M N -0.604 119.084 119.600 0.146 0.000 2.367 207 M HA 0.164 4.644 4.480 -0.000 0.000 0.256 207 M C 0.180 176.532 176.300 0.087 0.000 1.091 207 M CA 0.313 55.705 55.300 0.152 0.000 1.049 207 M CB -0.447 32.295 32.600 0.237 0.000 1.406 207 M HN 0.198 nan 8.290 nan 0.000 0.498 208 K N 2.063 122.439 120.400 -0.039 0.000 2.524 208 K HA 0.167 4.487 4.320 -0.000 0.000 0.279 208 K C 0.044 176.512 176.600 -0.221 0.000 0.993 208 K CA 0.198 56.257 56.287 -0.381 0.000 1.030 208 K CB 0.516 32.775 32.500 -0.401 0.000 0.891 208 K HN 0.113 nan 8.250 nan 0.000 0.488 209 V N -1.313 118.452 119.914 -0.249 0.000 3.160 209 V HA 0.330 4.450 4.120 -0.000 0.000 0.310 209 V C -1.044 174.957 176.094 -0.155 0.000 1.181 209 V CA -1.168 61.040 62.300 -0.154 0.000 1.047 209 V CB 2.079 33.836 31.823 -0.110 0.000 1.068 209 V HN 0.666 nan 8.190 nan 0.000 0.441 210 D N 1.031 121.364 120.400 -0.112 0.000 2.441 210 D HA 0.379 5.019 4.640 -0.000 0.000 0.221 210 D C 1.282 177.528 176.300 -0.090 0.000 1.156 210 D CA 0.391 54.332 54.000 -0.098 0.000 0.896 210 D CB 1.052 41.806 40.800 -0.076 0.000 1.028 210 D HN 0.748 nan 8.370 nan 0.000 0.509 211 T N 0.645 115.141 114.554 -0.097 0.000 2.946 211 T HA -0.218 4.132 4.350 -0.000 0.000 0.271 211 T C 2.036 176.690 174.700 -0.077 0.000 1.104 211 T CA 1.550 63.598 62.100 -0.087 0.000 1.114 211 T CB -0.493 68.323 68.868 -0.088 0.000 0.867 211 T HN 0.612 nan 8.240 nan 0.000 0.513 212 T N 1.377 115.888 114.554 -0.071 0.000 2.803 212 T HA -0.064 4.285 4.350 -0.000 0.000 0.269 212 T C 1.921 176.585 174.700 -0.060 0.000 1.052 212 T CA 0.769 62.831 62.100 -0.062 0.000 1.136 212 T CB -0.908 67.928 68.868 -0.054 0.000 0.864 212 T HN 0.465 nan 8.240 nan 0.000 0.467 213 I N 0.693 121.227 120.570 -0.060 0.000 2.399 213 I HA -0.106 4.063 4.170 -0.000 0.000 0.254 213 I C 2.267 178.348 176.117 -0.059 0.000 1.146 213 I CA 1.261 62.529 61.300 -0.054 0.000 1.412 213 I CB -0.370 37.599 38.000 -0.052 0.000 1.076 213 I HN 0.293 nan 8.210 nan 0.000 0.432 214 L N -0.397 120.783 121.223 -0.073 0.000 2.477 214 L HA 0.195 4.535 4.340 -0.000 0.000 0.220 214 L C 1.577 178.381 176.870 -0.109 0.000 1.106 214 L CA 0.772 55.556 54.840 -0.093 0.000 0.851 214 L CB -0.004 41.992 42.059 -0.104 0.000 0.994 214 L HN 0.466 nan 8.230 nan 0.000 0.462 215 G N -0.301 108.445 108.800 -0.090 0.000 2.198 215 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.156 215 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.156 215 G C 0.038 174.889 174.900 -0.082 0.000 1.012 215 G CA -0.571 44.477 45.100 -0.086 0.000 0.692 215 G HN 0.072 nan 8.290 nan 0.000 0.492 216 L N 1.328 122.502 121.223 -0.081 0.000 2.464 216 L HA 0.346 4.685 4.340 -0.000 0.000 0.264 216 L C -0.036 176.798 176.870 -0.060 0.000 1.199 216 L CA -0.356 54.440 54.840 -0.074 0.000 0.818 216 L CB 0.419 42.433 42.059 -0.074 0.000 1.102 216 L HN 0.105 nan 8.230 nan 0.000 0.473 217 D N 1.738 122.107 120.400 -0.052 0.000 2.382 217 D HA -0.021 4.619 4.640 -0.000 0.000 0.245 217 D C 0.648 176.923 176.300 -0.042 0.000 1.120 217 D CA -0.152 53.822 54.000 -0.043 0.000 0.890 217 D CB 1.027 41.805 40.800 -0.037 0.000 1.201 217 D HN 0.460 nan 8.370 nan 0.000 0.433 218 D N 1.296 121.673 120.400 -0.038 0.000 2.116 218 D HA -0.190 4.450 4.640 -0.000 0.000 0.193 218 D C 1.783 178.061 176.300 -0.036 0.000 0.998 218 D CA 1.010 54.987 54.000 -0.038 0.000 0.836 218 D CB 0.303 41.083 40.800 -0.033 0.000 0.951 218 D HN 0.321 nan 8.370 nan 0.000 0.449 219 K N 1.543 121.925 120.400 -0.030 0.000 2.032 219 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 219 K C 2.074 178.658 176.600 -0.026 0.000 1.048 219 K CA 1.061 57.333 56.287 -0.025 0.000 0.927 219 K CB -0.074 32.414 32.500 -0.020 0.000 0.712 219 K HN 0.096 nan 8.250 nan 0.000 0.441 220 R N -0.293 120.189 120.500 -0.029 0.000 2.119 220 R HA 0.036 4.376 4.340 -0.000 0.000 0.222 220 R C 2.377 178.654 176.300 -0.038 0.000 1.088 220 R CA 0.855 56.938 56.100 -0.028 0.000 0.984 220 R CB -0.267 30.015 30.300 -0.030 0.000 0.884 220 R HN 0.196 nan 8.270 nan 0.000 0.447 221 A N 1.656 124.447 122.820 -0.048 0.000 1.978 221 A HA -0.183 4.136 4.320 -0.000 0.000 0.220 221 A C 1.764 179.306 177.584 -0.070 0.000 1.170 221 A CA 1.360 53.360 52.037 -0.062 0.000 0.636 221 A CB -0.180 18.781 19.000 -0.064 0.000 0.810 221 A HN 0.193 nan 8.150 nan 0.000 0.448 222 K N -0.354 120.012 120.400 -0.057 0.000 2.243 222 K HA -0.083 4.236 4.320 -0.000 0.000 0.201 222 K C 1.806 178.378 176.600 -0.047 0.000 1.051 222 K CA 1.213 57.465 56.287 -0.059 0.000 0.970 222 K CB -0.036 32.437 32.500 -0.044 0.000 0.755 222 K HN 0.865 nan 8.250 nan 0.000 0.465 223 E N 0.330 120.512 120.200 -0.029 0.000 2.371 223 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 223 E C 0.495 177.098 176.600 0.005 0.000 1.012 223 E CA 0.529 56.925 56.400 -0.007 0.000 0.860 223 E CB 0.095 29.795 29.700 0.000 0.000 0.811 223 E HN 0.132 nan 8.360 nan 0.000 0.502 224 M N 1.765 121.354 119.600 -0.018 0.000 1.986 224 M HA 0.259 4.739 4.480 -0.000 0.000 0.247 224 M C -2.277 173.980 176.300 -0.072 0.000 0.851 224 M CA -1.640 53.659 55.300 -0.002 0.000 0.785 224 M CB 2.107 34.703 32.600 -0.007 0.000 1.554 224 M HN -0.127 nan 8.290 nan 0.000 0.361 225 P HA 0.084 nan 4.420 nan 0.000 0.249 225 P C -0.496 176.451 177.300 -0.589 0.000 1.229 225 P CA 0.604 63.454 63.100 -0.417 0.000 0.788 225 P CB 0.003 31.361 31.700 -0.569 0.000 1.072 226 F N 1.304 121.216 119.950 -0.064 0.000 2.556 226 F HA 0.523 5.050 4.527 -0.000 0.000 0.327 226 F C 0.796 176.529 175.800 -0.112 0.000 1.059 226 F CA -1.486 56.468 58.000 -0.076 0.000 0.953 226 F CB 1.645 40.607 39.000 -0.063 0.000 1.227 226 F HN -0.304 nan 8.300 nan 0.000 0.478 227 I N 0.368 120.990 120.570 0.087 0.000 2.478 227 I HA 0.887 5.057 4.170 -0.000 0.000 0.287 227 I C -1.011 175.062 176.117 -0.073 0.000 1.042 227 I CA -0.862 60.412 61.300 -0.043 0.000 1.067 227 I CB 1.588 39.548 38.000 -0.067 0.000 1.233 227 I HN 0.600 nan 8.210 nan 0.000 0.431 228 A N 4.060 126.771 122.820 -0.181 0.000 2.294 228 A HA 0.722 5.042 4.320 -0.000 0.000 0.330 228 A C 0.065 177.546 177.584 -0.172 0.000 1.133 228 A CA -0.564 51.366 52.037 -0.179 0.000 0.836 228 A CB 1.526 20.298 19.000 -0.380 0.000 1.190 228 A HN 0.820 nan 8.150 nan 0.000 0.492 229 S N 0.090 115.777 115.700 -0.022 0.000 2.576 229 S HA 0.385 4.855 4.470 -0.000 0.000 0.276 229 S C 0.689 175.193 174.600 -0.161 0.000 1.339 229 S CA -0.153 58.066 58.200 0.031 0.000 1.039 229 S CB 0.055 63.414 63.200 0.265 0.000 0.902 229 S HN 0.541 nan 8.310 nan 0.000 0.516 230 M N 3.023 122.444 119.600 -0.299 0.000 2.306 230 M HA 0.288 4.767 4.480 -0.000 0.000 0.292 230 M C 1.226 177.396 176.300 -0.216 0.000 1.018 230 M CA 0.355 55.338 55.300 -0.528 0.000 1.007 230 M CB 0.635 32.657 32.600 -0.963 0.000 1.510 230 M HN 0.938 nan 8.290 nan 0.000 0.537 231 G N 2.251 110.902 108.800 -0.248 0.000 2.137 231 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.237 231 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.237 231 G C -0.147 174.378 174.900 -0.626 0.000 1.002 231 G CA -0.212 44.741 45.100 -0.245 0.000 0.702 231 G HN 0.479 nan 8.290 nan 0.000 0.515 232 I N 0.258 120.267 120.570 -0.934 0.000 2.439 232 I HA 0.569 4.738 4.170 -0.000 0.000 0.285 232 I C -0.362 175.392 176.117 -0.606 0.000 1.021 232 I CA -1.114 59.800 61.300 -0.643 0.000 1.091 232 I CB 1.289 39.014 38.000 -0.457 0.000 1.242 232 I HN 0.100 nan 8.210 nan 0.000 0.439 233 Y N 4.359 124.761 120.300 0.171 0.000 2.581 233 Y HA 0.696 5.246 4.550 -0.000 0.000 0.345 233 Y C -0.477 175.501 175.900 0.129 0.000 1.036 233 Y CA -1.302 56.952 58.100 0.256 0.000 1.042 233 Y CB 1.759 40.351 38.460 0.219 0.000 1.289 233 Y HN 0.067 nan 8.280 nan 0.000 0.471 234 V N 3.589 123.578 119.914 0.125 0.000 2.487 234 V HA 0.535 4.655 4.120 -0.000 0.000 0.298 234 V C -0.597 175.346 176.094 -0.253 0.000 1.028 234 V CA -0.734 61.417 62.300 -0.248 0.000 0.860 234 V CB 1.709 33.090 31.823 -0.737 0.000 0.991 234 V HN 0.606 nan 8.190 nan 0.000 0.427 235 I N 2.678 123.146 120.570 -0.172 0.000 2.499 235 I HA 0.356 4.525 4.170 -0.000 0.000 0.288 235 I C 0.261 176.335 176.117 -0.072 0.000 1.048 235 I CA -0.396 60.889 61.300 -0.025 0.000 1.062 235 I CB 2.442 40.544 38.000 0.170 0.000 1.238 235 I HN 0.512 nan 8.210 nan 0.000 0.426 236 S N 4.793 120.516 115.700 0.037 0.000 2.558 236 S HA 0.000 4.470 4.470 -0.000 0.000 0.288 236 S C 1.234 175.780 174.600 -0.089 0.000 1.318 236 S CA -0.209 58.000 58.200 0.016 0.000 1.056 236 S CB 0.964 64.231 63.200 0.113 0.000 0.853 236 S HN 0.658 nan 8.310 nan 0.000 0.505 237 K N 2.252 122.498 120.400 -0.257 0.000 2.015 237 K HA -0.247 4.073 4.320 -0.000 0.000 0.216 237 K C 1.169 177.752 176.600 -0.028 0.000 1.052 237 K CA 2.127 58.189 56.287 -0.375 0.000 0.937 237 K CB -0.201 32.096 32.500 -0.338 0.000 0.719 237 K HN 0.633 nan 8.250 nan 0.000 0.446 238 D N 0.175 120.581 120.400 0.010 0.000 2.092 238 D HA -0.165 4.475 4.640 -0.000 0.000 0.193 238 D C 2.065 178.424 176.300 0.098 0.000 0.994 238 D CA 1.489 55.529 54.000 0.066 0.000 0.828 238 D CB -0.423 40.405 40.800 0.047 0.000 0.963 238 D HN 0.095 nan 8.370 nan 0.000 0.450 239 V N 1.478 121.446 119.914 0.090 0.000 2.317 239 V HA -0.316 3.804 4.120 -0.000 0.000 0.251 239 V C 2.472 178.655 176.094 0.147 0.000 1.065 239 V CA 1.804 64.169 62.300 0.108 0.000 1.049 239 V CB -0.526 31.363 31.823 0.109 0.000 0.651 239 V HN 0.142 nan 8.190 nan 0.000 0.450 240 M N -0.134 119.586 119.600 0.200 0.000 2.065 240 M HA -0.164 4.316 4.480 -0.000 0.000 0.259 240 M C 1.918 178.371 176.300 0.255 0.000 1.071 240 M CA 2.030 57.503 55.300 0.288 0.000 1.109 240 M CB -0.759 32.136 32.600 0.492 0.000 1.313 240 M HN 0.273 nan 8.290 nan 0.000 0.408 241 L N 0.454 121.826 121.223 0.249 0.000 2.012 241 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 241 L C 2.103 179.064 176.870 0.153 0.000 1.073 241 L CA 2.265 57.227 54.840 0.204 0.000 0.748 241 L CB -1.325 40.846 42.059 0.187 0.000 0.891 241 L HN 0.635 nan 8.230 nan 0.000 0.431 242 N N -0.764 118.014 118.700 0.130 0.000 2.043 242 N HA -0.237 4.503 4.740 -0.000 0.000 0.193 242 N C 1.989 177.568 175.510 0.115 0.000 1.037 242 N CA 1.848 54.958 53.050 0.100 0.000 0.851 242 N CB -0.149 38.388 38.487 0.083 0.000 1.027 242 N HN 0.393 nan 8.380 nan 0.000 0.422 243 L N 0.818 122.133 121.223 0.153 0.000 2.012 243 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 243 L C 2.199 179.215 176.870 0.243 0.000 1.073 243 L CA 1.130 56.106 54.840 0.227 0.000 0.748 243 L CB -0.319 41.827 42.059 0.145 0.000 0.891 243 L HN 0.286 nan 8.230 nan 0.000 0.431 244 L N -1.307 120.022 121.223 0.177 0.000 2.446 244 L HA -0.022 4.318 4.340 -0.000 0.000 0.219 244 L C 2.602 179.556 176.870 0.140 0.000 1.116 244 L CA 0.314 55.253 54.840 0.166 0.000 0.844 244 L CB -0.289 41.880 42.059 0.182 0.000 0.970 244 L HN 0.254 nan 8.230 nan 0.000 0.457 245 R N 0.090 120.664 120.500 0.122 0.000 2.072 245 R HA -0.028 4.312 4.340 -0.000 0.000 0.214 245 R C 1.298 177.631 176.300 0.055 0.000 1.168 245 R CA 1.028 57.181 56.100 0.090 0.000 1.020 245 R CB 0.215 30.571 30.300 0.094 0.000 0.914 245 R HN 0.207 nan 8.270 nan 0.000 0.449 246 D N 0.661 121.086 120.400 0.041 0.000 2.320 246 D HA -0.031 4.608 4.640 -0.000 0.000 0.228 246 D C 1.782 178.037 176.300 -0.076 0.000 0.978 246 D CA 0.587 54.583 54.000 -0.007 0.000 0.905 246 D CB 0.011 40.809 40.800 -0.003 0.000 1.051 246 D HN 0.037 nan 8.370 nan 0.000 0.471 247 K N 0.453 120.787 120.400 -0.110 0.000 2.057 247 K HA -0.007 4.313 4.320 -0.000 0.000 0.206 247 K C 0.683 176.860 176.600 -0.706 0.000 1.050 247 K CA 0.702 56.746 56.287 -0.405 0.000 0.935 247 K CB -0.282 31.997 32.500 -0.369 0.000 0.715 247 K HN 0.216 nan 8.250 nan 0.000 0.439 248 F N 1.068 121.010 119.950 -0.014 0.000 2.593 248 F HA 0.230 4.757 4.527 0.001 0.000 0.336 248 F C -1.749 174.049 175.800 -0.003 0.000 1.491 248 F CA -1.850 56.138 58.000 -0.020 0.000 1.114 248 F CB 1.258 40.227 39.000 -0.051 0.000 1.468 248 F HN -0.084 nan 8.300 nan 0.000 0.579 249 P HA -0.086 nan 4.420 nan 0.000 0.225 249 P C 1.360 178.716 177.300 0.093 0.000 1.148 249 P CA 1.242 64.397 63.100 0.090 0.000 0.779 249 P CB 0.393 32.121 31.700 0.047 0.000 0.780 250 G N -0.597 108.267 108.800 0.106 0.000 2.921 250 G HA2 0.319 4.279 3.960 -0.000 0.000 0.213 250 G HA3 0.319 4.279 3.960 -0.000 0.000 0.213 250 G C 0.672 175.635 174.900 0.105 0.000 1.143 250 G CA 0.276 45.433 45.100 0.095 0.000 0.764 250 G HN 0.448 nan 8.290 nan 0.000 0.542 251 A N 0.299 123.193 122.820 0.123 0.000 2.498 251 A HA 0.319 4.639 4.320 -0.000 0.000 0.239 251 A C 0.921 178.551 177.584 0.076 0.000 1.068 251 A CA 0.310 52.390 52.037 0.071 0.000 0.766 251 A CB 0.153 19.146 19.000 -0.012 0.000 1.003 251 A HN 0.431 nan 8.150 nan 0.000 0.497 252 N N 0.104 118.858 118.700 0.089 0.000 2.499 252 N HA 0.012 4.752 4.740 -0.000 0.000 0.182 252 N C -0.723 174.868 175.510 0.136 0.000 1.034 252 N CA 0.116 53.251 53.050 0.141 0.000 0.882 252 N CB 0.241 38.876 38.487 0.246 0.000 1.125 252 N HN 0.691 nan 8.380 nan 0.000 0.436 253 D N 0.292 120.754 120.400 0.104 0.000 2.232 253 D HA 0.055 4.695 4.640 -0.000 0.000 0.242 253 D C 0.190 176.509 176.300 0.031 0.000 1.093 253 D CA -0.349 53.714 54.000 0.104 0.000 0.845 253 D CB 1.805 42.659 40.800 0.090 0.000 1.124 253 D HN 0.002 nan 8.370 nan 0.000 0.467 254 F N 2.017 121.943 119.950 -0.039 0.000 2.053 254 F HA 0.015 4.542 4.527 -0.000 0.000 0.292 254 F C 2.348 178.025 175.800 -0.205 0.000 1.125 254 F CA 1.726 59.660 58.000 -0.110 0.000 1.193 254 F CB -0.159 38.803 39.000 -0.062 0.000 0.996 254 F HN 0.475 nan 8.300 nan 0.000 0.470 255 G N -1.516 107.358 108.800 0.124 0.000 2.484 255 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 255 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 255 G C 1.489 176.302 174.900 -0.145 0.000 1.130 255 G CA 0.944 46.040 45.100 -0.006 0.000 0.784 255 G HN 0.490 nan 8.290 nan 0.000 0.543 256 S N -0.977 114.652 115.700 -0.118 0.000 2.502 256 S HA 0.240 4.710 4.470 -0.000 0.000 0.215 256 S C 1.584 176.038 174.600 -0.243 0.000 1.009 256 S CA 0.553 58.662 58.200 -0.151 0.000 0.908 256 S CB 0.350 63.528 63.200 -0.036 0.000 0.801 256 S HN 0.461 nan 8.310 nan 0.000 0.505 257 E N 0.672 120.697 120.200 -0.291 0.000 2.378 257 E HA 0.200 4.550 4.350 -0.000 0.000 0.200 257 E C 1.790 178.029 176.600 -0.602 0.000 0.882 257 E CA 0.444 56.638 56.400 -0.344 0.000 1.061 257 E CB 0.052 29.619 29.700 -0.222 0.000 1.049 257 E HN 0.216 nan 8.360 nan 0.000 0.494 258 V N 2.292 121.796 119.914 -0.683 0.000 2.307 258 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 258 V C 2.212 177.807 176.094 -0.832 0.000 1.045 258 V CA 1.226 62.972 62.300 -0.923 0.000 1.024 258 V CB -0.321 30.923 31.823 -0.965 0.000 0.651 258 V HN 0.267 nan 8.190 nan 0.000 0.449 259 I N 0.095 120.207 120.570 -0.763 0.000 2.252 259 I HA -0.083 4.087 4.170 -0.000 0.000 0.245 259 I C 0.042 175.795 176.117 -0.607 0.000 1.102 259 I CA 1.482 62.413 61.300 -0.614 0.000 1.385 259 I CB -2.746 34.898 38.000 -0.594 0.000 1.064 259 I HN 0.341 nan 8.210 nan 0.000 0.414 260 P HA -0.060 nan 4.420 nan 0.000 0.217 260 P C 1.803 178.939 177.300 -0.273 0.000 1.150 260 P CA 1.513 64.210 63.100 -0.671 0.000 0.832 260 P CB -0.172 31.148 31.700 -0.634 0.000 0.787 261 G N 0.569 109.113 108.800 -0.427 0.000 2.459 261 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 261 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 261 G C 1.695 176.617 174.900 0.037 0.000 1.183 261 G CA 1.143 46.065 45.100 -0.297 0.000 0.776 261 G HN 0.302 nan 8.290 nan 0.000 0.552 262 A N 0.210 122.976 122.820 -0.089 0.000 1.917 262 A HA -0.093 4.226 4.320 -0.000 0.000 0.219 262 A C 2.539 180.177 177.584 0.091 0.000 1.182 262 A CA 2.694 54.769 52.037 0.063 0.000 0.633 262 A CB -1.104 17.887 19.000 -0.016 0.000 0.819 262 A HN 0.336 nan 8.150 nan 0.000 0.448 263 T N -0.697 113.911 114.554 0.090 0.000 2.788 263 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 263 T C 2.191 176.969 174.700 0.129 0.000 1.044 263 T CA 1.600 63.794 62.100 0.156 0.000 1.139 263 T CB -0.327 68.732 68.868 0.317 0.000 0.867 263 T HN 0.513 nan 8.240 nan 0.000 0.454 264 S N 0.626 116.399 115.700 0.122 0.000 2.419 264 S HA 0.077 4.547 4.470 -0.000 0.000 0.233 264 S C 1.576 176.240 174.600 0.106 0.000 1.016 264 S CA 0.603 58.872 58.200 0.115 0.000 0.974 264 S CB -0.389 62.885 63.200 0.124 0.000 0.786 264 S HN 0.452 nan 8.310 nan 0.000 0.492 265 L N 0.769 122.065 121.223 0.122 0.000 2.627 265 L HA 0.292 4.632 4.340 -0.000 0.000 0.232 265 L C 1.596 178.507 176.870 0.068 0.000 1.150 265 L CA 0.344 55.239 54.840 0.091 0.000 0.917 265 L CB -0.422 41.701 42.059 0.107 0.000 1.104 265 L HN 0.492 nan 8.230 nan 0.000 0.445 266 G N -0.083 108.759 108.800 0.070 0.000 2.148 266 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.254 266 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.254 266 G C 0.397 175.330 174.900 0.055 0.000 0.981 266 G CA -0.002 45.130 45.100 0.055 0.000 0.670 266 G HN 0.269 nan 8.290 nan 0.000 0.528 267 M N -0.684 118.957 119.600 0.068 0.000 2.240 267 M HA 0.288 4.768 4.480 -0.000 0.000 0.333 267 M C 1.089 177.427 176.300 0.062 0.000 1.110 267 M CA -0.369 54.970 55.300 0.064 0.000 1.173 267 M CB 0.523 33.169 32.600 0.076 0.000 1.458 267 M HN 0.100 nan 8.290 nan 0.000 0.458 268 R N 1.861 122.390 120.500 0.049 0.000 2.441 268 R HA 0.226 4.566 4.340 -0.000 0.000 0.300 268 R C -1.610 174.728 176.300 0.064 0.000 1.284 268 R CA 0.076 56.200 56.100 0.040 0.000 1.069 268 R CB -0.523 29.782 30.300 0.009 0.000 1.087 268 R HN 0.431 nan 8.270 nan 0.000 0.519 269 V N 4.876 124.841 119.914 0.086 0.000 2.311 269 V HA 0.273 4.393 4.120 -0.000 0.000 0.275 269 V C -0.106 176.055 176.094 0.111 0.000 1.022 269 V CA -0.654 61.722 62.300 0.126 0.000 0.830 269 V CB 1.218 33.144 31.823 0.172 0.000 1.012 269 V HN 0.594 nan 8.190 nan 0.000 0.452 270 Q N 3.575 123.450 119.800 0.125 0.000 2.257 270 Q HA 0.800 5.140 4.340 -0.000 0.000 0.262 270 Q C -0.337 175.765 176.000 0.170 0.000 0.997 270 Q CA -0.223 55.651 55.803 0.117 0.000 0.873 270 Q CB 1.996 30.794 28.738 0.099 0.000 1.312 270 Q HN 0.865 nan 8.270 nan 0.000 0.450 271 A N 2.586 125.491 122.820 0.142 0.000 2.312 271 A HA 0.591 4.911 4.320 -0.000 0.000 0.328 271 A C -1.813 175.916 177.584 0.242 0.000 1.158 271 A CA -0.363 51.776 52.037 0.169 0.000 0.821 271 A CB 0.583 19.621 19.000 0.064 0.000 1.170 271 A HN 0.738 nan 8.150 nan 0.000 0.490 272 Y N 2.358 122.765 120.300 0.179 0.000 2.327 272 Y HA 0.477 5.026 4.550 -0.000 0.000 0.325 272 Y C -0.529 175.439 175.900 0.115 0.000 0.999 272 Y CA -0.975 57.249 58.100 0.208 0.000 1.195 272 Y CB 1.291 40.028 38.460 0.462 0.000 1.132 272 Y HN 0.756 nan 8.280 nan 0.000 0.455 273 L N 6.967 127.997 121.223 -0.322 0.000 2.485 273 L HA 0.144 4.484 4.340 -0.000 0.000 0.275 273 L C -1.499 175.278 176.870 -0.154 0.000 1.207 273 L CA 0.384 55.092 54.840 -0.221 0.000 0.855 273 L CB 0.057 41.967 42.059 -0.248 0.000 1.114 273 L HN 0.674 nan 8.230 nan 0.000 0.485 274 Y N 4.394 124.594 120.300 -0.167 0.000 2.331 274 Y HA 0.464 5.014 4.550 -0.000 0.000 0.334 274 Y C -1.003 174.825 175.900 -0.120 0.000 0.960 274 Y CA -0.869 57.156 58.100 -0.125 0.000 1.130 274 Y CB 1.109 39.447 38.460 -0.204 0.000 1.164 274 Y HN 0.749 nan 8.280 nan 0.000 0.458 275 D N 3.624 123.648 120.400 -0.627 0.000 2.248 275 D HA 0.692 5.332 4.640 -0.000 0.000 0.246 275 D C -0.044 175.940 176.300 -0.527 0.000 1.027 275 D CA 1.004 54.764 54.000 -0.400 0.000 0.853 275 D CB 1.853 42.508 40.800 -0.241 0.000 1.243 275 D HN 1.067 nan 8.370 nan 0.000 0.462 276 G N 1.373 110.078 108.800 -0.158 0.000 2.384 276 G HA2 -0.066 3.893 3.960 -0.000 0.000 0.668 276 G HA3 -0.066 3.893 3.960 -0.000 0.000 0.668 276 G C -1.316 173.769 174.900 0.309 0.000 1.280 276 G CA -0.845 44.272 45.100 0.029 0.000 0.992 276 G HN 0.439 nan 8.290 nan 0.000 0.512 277 Y N -0.444 120.004 120.300 0.248 0.000 2.610 277 Y HA 0.487 5.037 4.550 -0.000 0.000 0.332 277 Y C 0.162 176.324 175.900 0.436 0.000 1.201 277 Y CA 0.871 59.145 58.100 0.290 0.000 1.465 277 Y CB 0.736 39.347 38.460 0.250 0.000 1.283 277 Y HN 0.857 nan 8.280 nan 0.000 0.563 278 W N 7.451 128.385 121.300 -0.610 0.000 4.000 278 W HA 0.366 5.026 4.660 -0.000 0.000 0.302 278 W C -2.038 174.085 176.519 -0.660 0.000 1.206 278 W CA -0.504 56.514 57.345 -0.546 0.000 1.286 278 W CB 0.893 30.083 29.460 -0.450 0.000 1.234 278 W HN 0.437 nan 8.180 nan 0.000 0.477 279 E N 3.550 123.080 120.200 -1.117 0.000 2.272 279 E HA 0.153 4.502 4.350 -0.000 0.000 0.269 279 E C -1.461 174.487 176.600 -1.086 0.000 0.877 279 E CA -0.831 55.052 56.400 -0.862 0.000 0.755 279 E CB 2.243 31.630 29.700 -0.522 0.000 1.192 279 E HN 0.499 nan 8.360 nan 0.000 0.422 280 D N 2.257 122.153 120.400 -0.841 0.000 2.295 280 D HA 0.177 4.817 4.640 -0.000 0.000 0.248 280 D C 0.508 176.702 176.300 -0.176 0.000 1.154 280 D CA -0.295 53.390 54.000 -0.525 0.000 0.857 280 D CB 0.329 40.980 40.800 -0.249 0.000 1.117 280 D HN 0.461 nan 8.370 nan 0.000 0.468 281 I N 1.270 121.806 120.570 -0.056 0.000 3.517 281 I HA 0.464 4.634 4.170 -0.000 0.000 0.346 281 I C 0.944 177.165 176.117 0.173 0.000 1.510 281 I CA -0.829 60.520 61.300 0.082 0.000 1.090 281 I CB 0.683 38.738 38.000 0.092 0.000 1.506 281 I HN 0.409 nan 8.210 nan 0.000 0.477 282 G N 1.408 110.268 108.800 0.101 0.000 3.042 282 G HA2 0.178 4.138 3.960 -0.000 0.000 0.212 282 G HA3 0.178 4.138 3.960 -0.000 0.000 0.212 282 G C 0.517 175.445 174.900 0.046 0.000 1.166 282 G CA 0.627 45.770 45.100 0.071 0.000 0.767 282 G HN 0.537 nan 8.290 nan 0.000 0.546 283 T N -2.776 111.820 114.554 0.070 0.000 2.901 283 T HA 0.517 4.867 4.350 -0.000 0.000 0.293 283 T C 1.196 175.953 174.700 0.095 0.000 1.084 283 T CA -0.818 61.312 62.100 0.050 0.000 1.008 283 T CB 1.801 70.694 68.868 0.041 0.000 1.170 283 T HN -0.229 nan 8.240 nan 0.000 0.509 284 I N 0.856 121.463 120.570 0.062 0.000 2.069 284 I HA -0.171 3.998 4.170 -0.000 0.000 0.237 284 I C 2.614 178.854 176.117 0.205 0.000 1.053 284 I CA 1.938 63.301 61.300 0.105 0.000 1.311 284 I CB -1.056 36.970 38.000 0.043 0.000 1.030 284 I HN 0.970 nan 8.210 nan 0.000 0.398 285 E N 0.625 120.906 120.200 0.135 0.000 2.070 285 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 285 E C 2.238 178.970 176.600 0.220 0.000 1.004 285 E CA 1.836 58.331 56.400 0.157 0.000 0.805 285 E CB 0.004 29.759 29.700 0.092 0.000 0.744 285 E HN 0.480 nan 8.360 nan 0.000 0.451 286 A N 0.404 123.322 122.820 0.164 0.000 1.898 286 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 286 A C 2.011 179.683 177.584 0.148 0.000 1.181 286 A CA 1.325 53.437 52.037 0.126 0.000 0.620 286 A CB -0.897 18.146 19.000 0.072 0.000 0.819 286 A HN 0.505 nan 8.150 nan 0.000 0.442 287 F N -0.675 119.313 119.950 0.063 0.000 2.069 287 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 287 F C 2.161 178.018 175.800 0.096 0.000 1.113 287 F CA 2.141 60.176 58.000 0.058 0.000 1.214 287 F CB -0.639 38.394 39.000 0.055 0.000 0.978 287 F HN 0.393 nan 8.300 nan 0.000 0.474 288 Y N 1.615 122.011 120.300 0.161 0.000 2.070 288 Y HA -0.319 4.231 4.550 -0.000 0.000 0.280 288 Y C 2.421 178.298 175.900 -0.038 0.000 1.148 288 Y CA 2.376 60.511 58.100 0.058 0.000 1.125 288 Y CB -1.031 37.496 38.460 0.112 0.000 0.975 288 Y HN 0.069 nan 8.280 nan 0.000 0.492 289 N N 0.523 119.247 118.700 0.040 0.000 2.149 289 N HA -0.199 4.541 4.740 -0.000 0.000 0.188 289 N C 1.940 177.383 175.510 -0.111 0.000 1.019 289 N CA 1.541 54.551 53.050 -0.067 0.000 0.857 289 N CB -0.751 37.792 38.487 0.094 0.000 0.997 289 N HN 0.570 nan 8.380 nan 0.000 0.426 290 A N 1.201 123.965 122.820 -0.093 0.000 1.930 290 A HA -0.076 4.243 4.320 -0.000 0.000 0.217 290 A C 2.125 179.627 177.584 -0.136 0.000 1.175 290 A CA 1.011 53.007 52.037 -0.070 0.000 0.627 290 A CB -0.346 18.603 19.000 -0.084 0.000 0.815 290 A HN 0.257 nan 8.150 nan 0.000 0.443 291 N N 0.079 118.606 118.700 -0.289 0.000 2.106 291 N HA -0.038 4.702 4.740 -0.000 0.000 0.188 291 N C 1.548 176.915 175.510 -0.237 0.000 1.029 291 N CA 1.191 54.071 53.050 -0.282 0.000 0.848 291 N CB -0.255 37.977 38.487 -0.426 0.000 1.007 291 N HN 0.451 nan 8.380 nan 0.000 0.423 292 L N 0.577 121.588 121.223 -0.353 0.000 2.551 292 L HA -0.002 4.337 4.340 -0.000 0.000 0.228 292 L C 2.106 178.871 176.870 -0.176 0.000 1.153 292 L CA 0.203 54.811 54.840 -0.386 0.000 0.851 292 L CB -0.447 41.227 42.059 -0.641 0.000 0.959 292 L HN 0.183 nan 8.230 nan 0.000 0.451 293 G N 0.841 109.582 108.800 -0.098 0.000 2.572 293 G HA2 -0.145 3.814 3.960 -0.000 0.000 0.216 293 G HA3 -0.145 3.814 3.960 -0.000 0.000 0.216 293 G C 1.405 176.301 174.900 -0.007 0.000 1.133 293 G CA 0.169 45.263 45.100 -0.010 0.000 0.791 293 G HN 0.582 nan 8.290 nan 0.000 0.538 294 I N -0.360 120.203 120.570 -0.011 0.000 3.646 294 I HA 0.198 4.368 4.170 -0.000 0.000 0.301 294 I C 1.557 177.671 176.117 -0.006 0.000 1.276 294 I CA 0.991 62.296 61.300 0.009 0.000 1.254 294 I CB -0.008 38.039 38.000 0.078 0.000 1.020 294 I HN 0.040 nan 8.210 nan 0.000 0.473 295 T N -2.407 112.143 114.554 -0.007 0.000 3.176 295 T HA 0.297 4.647 4.350 -0.000 0.000 0.263 295 T C 0.479 175.206 174.700 0.045 0.000 1.021 295 T CA -0.545 61.563 62.100 0.013 0.000 0.905 295 T CB -0.268 68.604 68.868 0.007 0.000 1.057 295 T HN 0.259 nan 8.240 nan 0.000 0.558 296 K N 1.809 122.226 120.400 0.028 0.000 2.368 296 K HA 0.201 4.521 4.320 -0.000 0.000 0.282 296 K C 1.187 177.791 176.600 0.007 0.000 1.035 296 K CA -0.330 55.969 56.287 0.020 0.000 0.973 296 K CB 1.395 33.903 32.500 0.013 0.000 0.957 296 K HN 0.175 nan 8.250 nan 0.000 0.474 297 K N 3.879 124.281 120.400 0.004 0.000 2.032 297 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 297 K C -0.614 175.985 176.600 -0.001 0.000 1.048 297 K CA 1.152 57.441 56.287 0.002 0.000 0.927 297 K CB -0.557 31.944 32.500 0.003 0.000 0.712 297 K HN 0.532 nan 8.250 nan 0.000 0.441 298 P HA -0.041 nan 4.420 nan 0.000 0.199 298 P C -0.244 177.051 177.300 -0.009 0.000 1.169 298 P CA 0.899 63.997 63.100 -0.004 0.000 0.900 298 P CB 0.156 31.856 31.700 -0.000 0.000 0.733 299 V N 1.498 121.405 119.914 -0.011 0.000 2.655 299 V HA 0.266 4.386 4.120 -0.000 0.000 0.301 299 V C -2.614 173.460 176.094 -0.033 0.000 1.082 299 V CA -1.601 60.685 62.300 -0.024 0.000 0.899 299 V CB 1.954 33.763 31.823 -0.024 0.000 1.014 299 V HN 0.221 nan 8.190 nan 0.000 0.429 300 P HA 0.147 nan 4.420 nan 0.000 0.267 300 P C 0.105 177.328 177.300 -0.129 0.000 1.209 300 P CA 0.113 63.166 63.100 -0.078 0.000 0.763 300 P CB 0.997 32.647 31.700 -0.083 0.000 0.816 301 D N 1.871 122.188 120.400 -0.139 0.000 2.182 301 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 301 D C 0.382 176.459 176.300 -0.372 0.000 0.986 301 D CA 1.592 55.492 54.000 -0.166 0.000 0.847 301 D CB -0.064 40.715 40.800 -0.034 0.000 0.942 301 D HN 0.374 nan 8.370 nan 0.000 0.467 302 F N 0.345 119.854 119.950 -0.736 0.000 2.529 302 F HA 0.370 4.897 4.527 -0.000 0.000 0.320 302 F C -0.757 174.812 175.800 -0.384 0.000 1.118 302 F CA -1.107 56.472 58.000 -0.702 0.000 0.915 302 F CB 2.178 40.523 39.000 -1.092 0.000 1.161 302 F HN -0.393 nan 8.300 nan 0.000 0.445 303 S N 5.475 120.403 115.700 -1.285 0.000 2.552 303 S HA 0.385 4.855 4.470 -0.000 0.000 0.314 303 S C 0.525 174.408 174.600 -1.195 0.000 1.099 303 S CA -0.473 57.222 58.200 -0.841 0.000 1.070 303 S CB 0.409 63.355 63.200 -0.423 0.000 0.998 303 S HN 0.608 nan 8.310 nan 0.000 0.474 304 F N 3.113 122.651 119.950 -0.686 0.000 2.216 304 F HA 0.093 4.620 4.527 -0.000 0.000 0.300 304 F C 0.896 176.520 175.800 -0.292 0.000 1.085 304 F CA 0.836 58.553 58.000 -0.472 0.000 1.326 304 F CB -0.100 38.661 39.000 -0.398 0.000 1.027 304 F HN 0.659 nan 8.300 nan 0.000 0.497 305 Y N 0.864 121.089 120.300 -0.126 0.000 2.352 305 Y HA 0.368 4.918 4.550 -0.000 0.000 0.326 305 Y C -0.300 175.495 175.900 -0.175 0.000 1.166 305 Y CA -1.136 56.903 58.100 -0.101 0.000 1.182 305 Y CB 0.642 39.083 38.460 -0.032 0.000 1.216 305 Y HN -0.092 nan 8.280 nan 0.000 0.474 306 D N 4.657 124.429 120.400 -1.047 0.000 2.837 306 D HA 0.164 4.804 4.640 -0.000 0.000 0.220 306 D C 0.251 176.056 176.300 -0.826 0.000 1.236 306 D CA -0.518 53.061 54.000 -0.701 0.000 0.838 306 D CB 1.960 42.499 40.800 -0.434 0.000 1.647 306 D HN 0.783 nan 8.370 nan 0.000 0.486 307 R N 1.085 121.338 120.500 -0.412 0.000 2.083 307 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 307 R C 1.886 178.072 176.300 -0.190 0.000 1.137 307 R CA 2.645 58.614 56.100 -0.219 0.000 0.951 307 R CB 0.013 30.270 30.300 -0.072 0.000 0.851 307 R HN 0.467 nan 8.270 nan 0.000 0.434 308 S N -1.361 114.232 115.700 -0.178 0.000 2.460 308 S HA 0.212 4.682 4.470 -0.000 0.000 0.226 308 S C 0.704 175.222 174.600 -0.136 0.000 1.057 308 S CA 0.138 58.266 58.200 -0.120 0.000 0.948 308 S CB 0.729 63.877 63.200 -0.085 0.000 0.822 308 S HN 0.280 nan 8.310 nan 0.000 0.512 309 A N 3.297 125.993 122.820 -0.206 0.000 3.030 309 A HA 0.649 4.969 4.320 -0.000 0.000 0.335 309 A C -2.872 174.501 177.584 -0.351 0.000 1.089 309 A CA -1.591 50.312 52.037 -0.223 0.000 0.807 309 A CB 0.680 19.573 19.000 -0.177 0.000 1.099 309 A HN 0.431 nan 8.150 nan 0.000 0.474 310 P HA 0.350 nan 4.420 nan 0.000 0.279 310 P C -0.379 176.555 177.300 -0.610 0.000 1.252 310 P CA -0.335 62.453 63.100 -0.519 0.000 0.811 310 P CB 1.209 32.620 31.700 -0.483 0.000 1.035 311 I N 2.211 122.592 120.570 -0.316 0.000 2.416 311 I HA 0.164 4.333 4.170 -0.000 0.000 0.288 311 I C 0.797 176.914 176.117 -0.000 0.000 1.051 311 I CA -0.453 60.746 61.300 -0.169 0.000 1.375 311 I CB -1.073 36.912 38.000 -0.024 0.000 1.407 311 I HN 0.365 nan 8.210 nan 0.000 0.516 312 Y N 4.447 124.933 120.300 0.310 0.000 2.408 312 Y HA 0.555 5.104 4.550 -0.000 0.000 0.324 312 Y C 1.108 177.218 175.900 0.350 0.000 1.302 312 Y CA -0.177 58.101 58.100 0.297 0.000 1.384 312 Y CB 1.234 39.854 38.460 0.267 0.000 1.367 312 Y HN 0.585 nan 8.280 nan 0.000 0.525 313 T N -0.912 113.825 114.554 0.305 0.000 2.663 313 T HA 0.067 4.417 4.350 -0.000 0.000 0.305 313 T C -1.861 172.748 174.700 -0.152 0.000 1.660 313 T CA -0.899 61.278 62.100 0.128 0.000 0.976 313 T CB 1.263 70.194 68.868 0.105 0.000 1.705 313 T HN 0.633 nan 8.240 nan 0.000 0.494 314 Q N 2.091 121.757 119.800 -0.224 0.000 2.313 314 Q HA 0.319 4.659 4.340 -0.000 0.000 0.266 314 Q C -2.142 173.728 176.000 -0.217 0.000 0.989 314 Q CA -1.588 54.044 55.803 -0.284 0.000 0.890 314 Q CB 0.854 29.443 28.738 -0.250 0.000 1.200 314 Q HN 0.339 nan 8.270 nan 0.000 0.396 315 P HA 0.119 nan 4.420 nan 0.000 0.281 315 P C -0.846 176.196 177.300 -0.429 0.000 1.286 315 P CA 0.078 62.946 63.100 -0.387 0.000 0.772 315 P CB 0.684 32.137 31.700 -0.411 0.000 0.862 316 R N 2.024 122.294 120.500 -0.383 0.000 2.397 316 R HA 0.139 4.479 4.340 -0.000 0.000 0.241 316 R C 0.043 176.316 176.300 -0.046 0.000 0.914 316 R CA -0.246 55.752 56.100 -0.170 0.000 1.071 316 R CB -0.328 29.916 30.300 -0.093 0.000 1.116 316 R HN 0.427 nan 8.270 nan 0.000 0.524 317 Y N 0.379 120.674 120.300 -0.009 0.000 3.225 317 Y HA -0.274 4.276 4.550 -0.000 0.000 0.211 317 Y C -0.158 175.756 175.900 0.024 0.000 1.223 317 Y CA -0.163 57.939 58.100 0.003 0.000 1.284 317 Y CB -2.104 36.358 38.460 0.003 0.000 1.367 317 Y HN 0.104 nan 8.280 nan 0.000 0.566 318 L N 2.335 123.609 121.223 0.086 0.000 2.421 318 L HA 0.447 4.786 4.340 -0.000 0.000 0.263 318 L C -1.232 175.688 176.870 0.083 0.000 1.122 318 L CA -2.000 52.909 54.840 0.116 0.000 0.804 318 L CB 0.502 42.615 42.059 0.089 0.000 1.150 318 L HN -0.027 nan 8.230 nan 0.000 0.457 319 P HA 0.323 nan 4.420 nan 0.000 0.276 319 P C -2.704 174.611 177.300 0.024 0.000 1.252 319 P CA -1.617 61.505 63.100 0.037 0.000 0.802 319 P CB 0.023 31.725 31.700 0.004 0.000 1.035 320 P HA 0.077 nan 4.420 nan 0.000 0.267 320 P C -0.076 177.225 177.300 0.001 0.000 1.200 320 P CA 0.342 63.440 63.100 -0.002 0.000 0.772 320 P CB 0.139 31.834 31.700 -0.008 0.000 0.855 321 S N 2.169 117.868 115.700 -0.001 0.000 2.562 321 S HA 0.114 4.584 4.470 -0.000 0.000 0.281 321 S C 0.171 174.769 174.600 -0.002 0.000 1.333 321 S CA -0.215 57.987 58.200 0.005 0.000 1.052 321 S CB 0.036 63.235 63.200 -0.002 0.000 0.884 321 S HN 0.272 nan 8.310 nan 0.000 0.506 322 K N 2.413 122.813 120.400 -0.001 0.000 2.206 322 K HA 0.487 4.807 4.320 -0.000 0.000 0.264 322 K C -0.847 175.751 176.600 -0.004 0.000 0.967 322 K CA -0.192 56.091 56.287 -0.007 0.000 0.844 322 K CB 1.417 33.908 32.500 -0.014 0.000 1.099 322 K HN 0.507 nan 8.250 nan 0.000 0.441 323 M N 4.239 123.836 119.600 -0.006 0.000 2.142 323 M HA 0.136 4.616 4.480 -0.000 0.000 0.299 323 M C 0.316 176.613 176.300 -0.005 0.000 0.960 323 M CA -0.553 54.745 55.300 -0.004 0.000 0.920 323 M CB 1.779 34.377 32.600 -0.004 0.000 1.541 323 M HN 0.519 nan 8.290 nan 0.000 0.429 324 L N 2.422 123.642 121.223 -0.005 0.000 2.022 324 L HA 0.166 4.505 4.340 -0.000 0.000 0.204 324 L C 0.477 177.344 176.870 -0.005 0.000 1.076 324 L CA 2.268 57.104 54.840 -0.006 0.000 0.749 324 L CB 0.204 42.260 42.059 -0.005 0.000 0.903 324 L HN 0.743 nan 8.230 nan 0.000 0.439 325 D N -0.092 120.306 120.400 -0.005 0.000 2.714 325 D HA 0.398 5.038 4.640 -0.000 0.000 0.264 325 D C -1.152 175.145 176.300 -0.004 0.000 1.231 325 D CA 0.104 54.101 54.000 -0.005 0.000 0.802 325 D CB 0.443 41.239 40.800 -0.006 0.000 1.319 325 D HN 0.327 nan 8.370 nan 0.000 0.528 326 A N 1.841 124.660 122.820 -0.002 0.000 2.271 326 A HA 0.526 4.846 4.320 -0.000 0.000 0.317 326 A C -0.385 177.202 177.584 0.004 0.000 1.245 326 A CA -0.692 51.346 52.037 0.001 0.000 0.857 326 A CB 0.770 19.771 19.000 0.002 0.000 1.175 326 A HN 0.262 nan 8.150 nan 0.000 0.512 327 D N 2.732 123.135 120.400 0.006 0.000 2.396 327 D HA 0.358 4.997 4.640 -0.000 0.000 0.225 327 D C -0.634 175.682 176.300 0.026 0.000 1.121 327 D CA 0.231 54.238 54.000 0.011 0.000 0.853 327 D CB 1.553 42.356 40.800 0.005 0.000 1.043 327 D HN 0.171 nan 8.370 nan 0.000 0.500 328 V N 2.538 122.469 119.914 0.029 0.000 2.384 328 V HA 0.397 4.517 4.120 -0.000 0.000 0.287 328 V C 0.446 176.576 176.094 0.060 0.000 1.020 328 V CA -0.656 61.669 62.300 0.041 0.000 0.850 328 V CB 1.530 33.366 31.823 0.022 0.000 0.987 328 V HN 0.561 nan 8.190 nan 0.000 0.436 329 T N 0.231 114.849 114.554 0.107 0.000 2.812 329 T HA 0.472 4.822 4.350 -0.000 0.000 0.282 329 T C -0.268 174.494 174.700 0.104 0.000 0.990 329 T CA -0.590 61.597 62.100 0.145 0.000 0.960 329 T CB 1.364 70.391 68.868 0.265 0.000 0.948 329 T HN 0.672 nan 8.240 nan 0.000 0.438 330 D N 1.547 121.983 120.400 0.059 0.000 2.697 330 D HA -0.132 4.507 4.640 -0.000 0.000 0.235 330 D C -0.352 175.953 176.300 0.007 0.000 1.167 330 D CA 1.088 55.105 54.000 0.030 0.000 0.656 330 D CB -1.016 39.796 40.800 0.020 0.000 1.025 330 D HN 0.659 nan 8.370 nan 0.000 0.419 331 S N -1.299 114.398 115.700 -0.005 0.000 2.627 331 S HA 0.751 5.220 4.470 -0.000 0.000 0.283 331 S C -0.057 174.525 174.600 -0.031 0.000 1.127 331 S CA -0.746 57.434 58.200 -0.033 0.000 0.863 331 S CB 3.123 66.306 63.200 -0.029 0.000 1.121 331 S HN 0.223 nan 8.310 nan 0.000 0.479 332 V N -0.512 119.374 119.914 -0.047 0.000 2.715 332 V HA 0.742 4.862 4.120 -0.000 0.000 0.310 332 V C -1.166 174.900 176.094 -0.047 0.000 1.054 332 V CA -0.745 61.530 62.300 -0.043 0.000 0.928 332 V CB 1.360 33.156 31.823 -0.046 0.000 1.007 332 V HN 0.740 nan 8.190 nan 0.000 0.437 333 I N 3.541 124.085 120.570 -0.043 0.000 2.436 333 I HA 0.597 4.767 4.170 -0.000 0.000 0.289 333 I C 0.982 177.066 176.117 -0.055 0.000 1.010 333 I CA -0.018 61.256 61.300 -0.043 0.000 1.098 333 I CB 1.179 39.161 38.000 -0.030 0.000 1.266 333 I HN 0.946 nan 8.210 nan 0.000 0.434 334 G N 5.560 114.322 108.800 -0.065 0.000 2.570 334 G HA2 0.250 4.210 3.960 -0.000 0.000 0.276 334 G HA3 0.250 4.210 3.960 -0.000 0.000 0.276 334 G C -0.004 174.855 174.900 -0.069 0.000 1.346 334 G CA -0.401 44.647 45.100 -0.086 0.000 1.034 334 G HN 0.757 nan 8.290 nan 0.000 0.512 335 E N -1.503 118.647 120.200 -0.083 0.000 2.319 335 E HA 0.447 4.797 4.350 -0.000 0.000 0.268 335 E C 0.676 177.273 176.600 -0.005 0.000 1.050 335 E CA -0.337 56.032 56.400 -0.052 0.000 0.878 335 E CB 0.959 30.614 29.700 -0.075 0.000 1.066 335 E HN 1.277 nan 8.360 nan 0.000 0.406 336 G N 1.433 110.260 108.800 0.044 0.000 2.249 336 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.273 336 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.273 336 G C 0.074 175.082 174.900 0.180 0.000 1.036 336 G CA 0.165 45.355 45.100 0.151 0.000 0.824 336 G HN 0.592 nan 8.290 nan 0.000 0.504 337 C N -0.876 118.473 119.300 0.081 0.000 2.520 337 C HA 0.657 5.117 4.460 -0.000 0.000 0.376 337 C C 0.908 175.939 174.990 0.069 0.000 1.268 337 C CA -0.523 58.538 59.018 0.072 0.000 2.414 337 C CB 1.535 29.287 27.740 0.020 0.000 2.521 337 C HN 0.469 nan 8.230 nan 0.000 0.618 338 V N 3.380 123.334 119.914 0.066 0.000 2.398 338 V HA 0.418 4.538 4.120 -0.000 0.000 0.282 338 V C -0.416 175.693 176.094 0.024 0.000 1.014 338 V CA 0.044 62.367 62.300 0.039 0.000 0.838 338 V CB 0.644 32.495 31.823 0.047 0.000 1.018 338 V HN 0.669 nan 8.190 nan 0.000 0.432 339 I N 5.225 125.802 120.570 0.012 0.000 2.433 339 I HA 0.529 4.699 4.170 -0.000 0.000 0.292 339 I C 0.367 176.486 176.117 0.003 0.000 1.001 339 I CA -0.660 60.645 61.300 0.007 0.000 1.119 339 I CB 2.031 40.034 38.000 0.005 0.000 1.289 339 I HN 0.439 nan 8.210 nan 0.000 0.438 340 K N 3.877 124.278 120.400 0.002 0.000 3.336 340 K HA 0.304 4.624 4.320 -0.000 0.000 0.260 340 K C -0.218 176.380 176.600 -0.003 0.000 1.053 340 K CA -0.276 56.011 56.287 -0.001 0.000 1.662 340 K CB -0.209 32.290 32.500 -0.000 0.000 2.392 340 K HN 0.503 nan 8.250 nan 0.000 0.748 341 N N 0.806 119.503 118.700 -0.004 0.000 2.558 341 N HA 0.249 4.989 4.740 -0.000 0.000 0.233 341 N C -0.164 175.340 175.510 -0.009 0.000 1.038 341 N CA -0.590 52.456 53.050 -0.007 0.000 0.934 341 N CB 0.190 38.673 38.487 -0.008 0.000 1.175 341 N HN 0.519 nan 8.380 nan 0.000 0.512 342 C N -0.524 118.771 119.300 -0.008 0.000 3.336 342 C HA 0.661 5.121 4.460 -0.000 0.000 0.339 342 C C -1.374 173.611 174.990 -0.009 0.000 1.468 342 C CA -1.296 57.715 59.018 -0.012 0.000 1.287 342 C CB 1.202 28.938 27.740 -0.007 0.000 1.682 342 C HN 0.551 nan 8.230 nan 0.000 0.451 343 K N 0.972 121.366 120.400 -0.011 0.000 2.413 343 K HA 0.720 5.040 4.320 -0.000 0.000 0.257 343 K C -1.370 175.247 176.600 0.028 0.000 0.946 343 K CA -0.253 56.036 56.287 0.003 0.000 0.823 343 K CB 1.666 34.155 32.500 -0.018 0.000 1.109 343 K HN 0.630 nan 8.250 nan 0.000 0.427 344 I N 3.051 123.652 120.570 0.051 0.000 2.420 344 I HA 0.189 4.359 4.170 -0.000 0.000 0.282 344 I C -0.827 175.363 176.117 0.123 0.000 1.019 344 I CA -0.793 60.547 61.300 0.066 0.000 1.130 344 I CB 1.077 39.096 38.000 0.032 0.000 1.262 344 I HN 0.609 nan 8.210 nan 0.000 0.454 345 H N 5.475 124.569 119.070 0.042 0.000 2.505 345 H HA 0.301 4.857 4.556 -0.000 0.000 0.338 345 H C 0.182 175.590 175.328 0.133 0.000 1.057 345 H CA -0.357 55.736 56.048 0.075 0.000 1.202 345 H CB 0.621 30.427 29.762 0.073 0.000 1.466 345 H HN 0.583 nan 8.280 nan 0.000 0.499 346 H N 2.023 120.749 119.070 -0.574 0.000 2.626 346 H HA -0.180 4.376 4.556 -0.000 0.000 0.317 346 H C -1.188 174.012 175.328 -0.212 0.000 1.140 346 H CA 0.985 56.763 56.048 -0.450 0.000 1.134 346 H CB -1.395 27.977 29.762 -0.650 0.000 1.486 346 H HN 0.524 nan 8.280 nan 0.000 0.417 347 S N -0.973 114.598 115.700 -0.215 0.000 2.667 347 S HA 0.757 5.226 4.470 -0.000 0.000 0.292 347 S C -0.527 173.981 174.600 -0.152 0.000 1.126 347 S CA -0.331 57.755 58.200 -0.190 0.000 0.881 347 S CB 2.785 65.940 63.200 -0.076 0.000 1.132 347 S HN 0.180 nan 8.310 nan 0.000 0.492 348 V N 2.115 121.949 119.914 -0.134 0.000 2.407 348 V HA 0.442 4.562 4.120 -0.000 0.000 0.291 348 V C -0.855 175.198 176.094 -0.068 0.000 1.018 348 V CA -0.582 61.655 62.300 -0.105 0.000 0.842 348 V CB 1.514 33.263 31.823 -0.124 0.000 0.996 348 V HN 0.661 nan 8.190 nan 0.000 0.426 349 V N 4.785 124.664 119.914 -0.058 0.000 2.311 349 V HA 0.538 4.658 4.120 -0.000 0.000 0.275 349 V C 1.035 177.096 176.094 -0.055 0.000 1.022 349 V CA -0.354 61.919 62.300 -0.045 0.000 0.830 349 V CB 1.196 33.000 31.823 -0.033 0.000 1.012 349 V HN 0.926 nan 8.190 nan 0.000 0.452 350 G N 4.356 113.123 108.800 -0.056 0.000 2.664 350 G HA2 0.379 4.339 3.960 -0.000 0.000 0.242 350 G HA3 0.379 4.339 3.960 -0.000 0.000 0.242 350 G C 0.204 175.054 174.900 -0.084 0.000 1.225 350 G CA -0.687 44.370 45.100 -0.072 0.000 0.849 350 G HN 1.022 nan 8.290 nan 0.000 0.581 351 L N -0.840 120.319 121.223 -0.107 0.000 2.554 351 L HA 0.193 4.533 4.340 -0.000 0.000 0.293 351 L C 1.014 177.796 176.870 -0.146 0.000 1.252 351 L CA -0.172 54.598 54.840 -0.116 0.000 0.862 351 L CB 0.106 42.083 42.059 -0.136 0.000 1.113 351 L HN 0.845 nan 8.230 nan 0.000 0.510 352 R N 0.276 120.690 120.500 -0.143 0.000 4.000 352 R HA -0.150 4.189 4.340 -0.000 0.000 0.362 352 R C 0.130 176.357 176.300 -0.122 0.000 1.183 352 R CA 0.779 56.730 56.100 -0.249 0.000 1.011 352 R CB -2.343 27.598 30.300 -0.599 0.000 1.501 352 R HN 0.850 nan 8.270 nan 0.000 0.553 353 S N 0.134 115.798 115.700 -0.061 0.000 2.562 353 S HA 0.195 4.665 4.470 -0.000 0.000 0.281 353 S C 0.436 175.041 174.600 0.009 0.000 1.333 353 S CA -0.156 58.021 58.200 -0.038 0.000 1.052 353 S CB 1.090 64.271 63.200 -0.031 0.000 0.884 353 S HN 0.302 nan 8.310 nan 0.000 0.506 354 C N 4.382 123.684 119.300 0.003 0.000 2.322 354 C HA 0.574 5.034 4.460 -0.000 0.000 0.324 354 C C -0.110 174.886 174.990 0.010 0.000 1.249 354 C CA -0.764 58.267 59.018 0.023 0.000 1.453 354 C CB -0.749 27.010 27.740 0.032 0.000 2.145 354 C HN 0.732 nan 8.230 nan 0.000 0.466 355 I N 3.173 123.749 120.570 0.011 0.000 2.418 355 I HA 0.344 4.514 4.170 -0.000 0.000 0.287 355 I C 0.319 176.440 176.117 0.007 0.000 1.008 355 I CA 0.190 61.495 61.300 0.008 0.000 1.104 355 I CB 1.707 39.711 38.000 0.006 0.000 1.264 355 I HN 0.552 nan 8.210 nan 0.000 0.438 356 S N 3.647 119.351 115.700 0.007 0.000 2.686 356 S HA 0.267 4.737 4.470 -0.000 0.000 0.270 356 S C -0.233 174.368 174.600 0.001 0.000 1.194 356 S CA -0.785 57.418 58.200 0.005 0.000 0.990 356 S CB 0.535 63.739 63.200 0.007 0.000 1.029 356 S HN 0.490 nan 8.310 nan 0.000 0.560 357 E N 0.912 121.112 120.200 0.000 0.000 2.529 357 E HA 0.358 4.708 4.350 -0.000 0.000 0.259 357 E C 1.186 177.782 176.600 -0.007 0.000 0.966 357 E CA 1.131 57.529 56.400 -0.003 0.000 0.937 357 E CB -0.448 29.250 29.700 -0.002 0.000 0.923 357 E HN 0.904 nan 8.360 nan 0.000 0.468 358 G N 1.712 110.504 108.800 -0.013 0.000 2.189 358 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.267 358 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.267 358 G C 0.462 175.343 174.900 -0.031 0.000 0.975 358 G CA 0.084 45.171 45.100 -0.022 0.000 0.644 358 G HN 0.859 nan 8.290 nan 0.000 0.537 359 A N -0.199 122.608 122.820 -0.022 0.000 2.425 359 A HA 0.690 5.010 4.320 -0.000 0.000 0.249 359 A C 0.331 177.888 177.584 -0.045 0.000 1.084 359 A CA 0.152 52.175 52.037 -0.022 0.000 0.781 359 A CB 0.367 19.365 19.000 -0.002 0.000 1.019 359 A HN 0.785 nan 8.150 nan 0.000 0.490 360 I N 2.804 123.326 120.570 -0.079 0.000 2.389 360 I HA 0.337 4.506 4.170 -0.000 0.000 0.288 360 I C -0.766 175.345 176.117 -0.009 0.000 0.999 360 I CA -0.084 61.146 61.300 -0.117 0.000 1.129 360 I CB 1.501 39.280 38.000 -0.367 0.000 1.288 360 I HN 0.485 nan 8.210 nan 0.000 0.444 361 I N 6.574 127.167 120.570 0.039 0.000 2.382 361 I HA 0.337 4.506 4.170 -0.000 0.000 0.285 361 I C -0.449 175.742 176.117 0.123 0.000 1.007 361 I CA -0.359 60.992 61.300 0.085 0.000 1.142 361 I CB 1.284 39.315 38.000 0.052 0.000 1.289 361 I HN 0.550 nan 8.210 nan 0.000 0.453 362 E N 5.479 125.781 120.200 0.170 0.000 2.222 362 E HA 0.243 4.593 4.350 -0.000 0.000 0.267 362 E C -0.987 175.715 176.600 0.169 0.000 0.884 362 E CA -0.849 55.679 56.400 0.213 0.000 0.764 362 E CB 1.508 31.378 29.700 0.283 0.000 1.169 362 E HN 0.478 nan 8.360 nan 0.000 0.413 363 D N 1.495 121.976 120.400 0.135 0.000 2.720 363 D HA -0.167 4.473 4.640 -0.000 0.000 0.229 363 D C -0.768 175.605 176.300 0.122 0.000 1.198 363 D CA 1.054 55.114 54.000 0.100 0.000 0.639 363 D CB -0.908 40.057 40.800 0.276 0.000 1.003 363 D HN 0.174 nan 8.370 nan 0.000 0.411 364 S N -0.328 115.395 115.700 0.039 0.000 2.599 364 S HA 0.670 5.140 4.470 -0.000 0.000 0.294 364 S C -0.535 174.073 174.600 0.014 0.000 1.094 364 S CA -0.894 57.363 58.200 0.096 0.000 0.931 364 S CB 2.689 65.944 63.200 0.092 0.000 1.093 364 S HN 0.256 nan 8.310 nan 0.000 0.488 365 L N 2.649 123.916 121.223 0.073 0.000 2.316 365 L HA 0.636 4.976 4.340 -0.000 0.000 0.280 365 L C -1.905 174.996 176.870 0.051 0.000 1.006 365 L CA -0.483 54.375 54.840 0.030 0.000 0.836 365 L CB 0.657 42.755 42.059 0.066 0.000 1.221 365 L HN 0.440 nan 8.230 nan 0.000 0.418 366 L N 6.572 127.804 121.223 0.015 0.000 2.262 366 L HA 0.379 4.719 4.340 -0.000 0.000 0.288 366 L C 1.145 178.013 176.870 -0.002 0.000 1.035 366 L CA 0.055 54.900 54.840 0.010 0.000 0.820 366 L CB 1.588 43.644 42.059 -0.005 0.000 1.204 366 L HN 0.693 nan 8.230 nan 0.000 0.424 367 M N 1.399 121.004 119.600 0.008 0.000 2.374 367 M HA 0.140 4.620 4.480 -0.000 0.000 0.264 367 M C 1.240 177.514 176.300 -0.044 0.000 1.067 367 M CA 0.939 56.237 55.300 -0.004 0.000 1.103 367 M CB -0.867 31.738 32.600 0.008 0.000 1.402 367 M HN 0.796 nan 8.290 nan 0.000 0.444 368 G N 0.233 108.999 108.800 -0.057 0.000 2.482 368 G HA2 0.066 4.026 3.960 -0.000 0.000 0.214 368 G HA3 0.066 4.026 3.960 -0.000 0.000 0.214 368 G C -0.974 173.847 174.900 -0.132 0.000 1.271 368 G CA -0.297 44.745 45.100 -0.095 0.000 0.944 368 G HN 0.854 nan 8.290 nan 0.000 0.568 369 A N -1.544 121.159 122.820 -0.196 0.000 2.566 369 A HA 0.763 5.082 4.320 -0.000 0.000 0.292 369 A C 0.188 177.606 177.584 -0.276 0.000 1.112 369 A CA 0.630 52.505 52.037 -0.270 0.000 0.707 369 A CB 1.369 20.139 19.000 -0.382 0.000 1.302 369 A HN 0.615 nan 8.150 nan 0.000 0.409 370 D N -0.575 119.673 120.400 -0.253 0.000 2.349 370 D HA 0.205 4.845 4.640 -0.000 0.000 0.215 370 D C -0.364 175.937 176.300 0.001 0.000 1.016 370 D CA 1.681 55.635 54.000 -0.076 0.000 0.870 370 D CB 0.013 40.866 40.800 0.089 0.000 0.917 370 D HN 0.544 nan 8.370 nan 0.000 0.524 371 Y N -2.730 117.472 120.300 -0.164 0.000 2.741 371 Y HA 0.464 5.013 4.550 -0.000 0.000 0.339 371 Y C -1.647 174.139 175.900 -0.189 0.000 1.226 371 Y CA -1.684 56.324 58.100 -0.154 0.000 1.072 371 Y CB 0.265 38.706 38.460 -0.032 0.000 1.331 371 Y HN -0.305 nan 8.280 nan 0.000 0.453 372 Y N 0.861 121.261 120.300 0.168 0.000 2.419 372 Y HA 0.508 5.058 4.550 -0.000 0.000 0.328 372 Y C 0.068 176.096 175.900 0.213 0.000 1.162 372 Y CA -0.856 57.291 58.100 0.079 0.000 1.174 372 Y CB 1.653 40.148 38.460 0.058 0.000 1.228 372 Y HN 0.503 nan 8.280 nan 0.000 0.473 373 E N 0.744 121.126 120.200 0.302 0.000 2.242 373 E HA 0.302 4.652 4.350 -0.000 0.000 0.275 373 E C -0.499 176.197 176.600 0.160 0.000 1.002 373 E CA -0.727 55.819 56.400 0.244 0.000 0.841 373 E CB 1.484 31.291 29.700 0.179 0.000 1.109 373 E HN 0.666 nan 8.360 nan 0.000 0.394 374 T N -1.119 113.505 114.554 0.116 0.000 2.881 374 T HA 0.143 4.493 4.350 -0.000 0.000 0.278 374 T C 0.449 175.178 174.700 0.049 0.000 0.982 374 T CA -0.592 61.548 62.100 0.066 0.000 0.989 374 T CB 0.907 69.805 68.868 0.049 0.000 1.058 374 T HN 0.245 nan 8.240 nan 0.000 0.529 375 D N 0.685 121.102 120.400 0.028 0.000 2.149 375 D HA 0.003 4.643 4.640 -0.000 0.000 0.198 375 D C 2.301 178.616 176.300 0.025 0.000 0.990 375 D CA 1.570 55.583 54.000 0.022 0.000 0.839 375 D CB -0.427 40.380 40.800 0.011 0.000 0.948 375 D HN 0.707 nan 8.370 nan 0.000 0.460 376 A N 1.106 123.941 122.820 0.024 0.000 1.883 376 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 376 A C 1.834 179.436 177.584 0.030 0.000 1.186 376 A CA 1.837 53.888 52.037 0.023 0.000 0.624 376 A CB -0.578 18.434 19.000 0.021 0.000 0.822 376 A HN 0.113 nan 8.150 nan 0.000 0.444 377 D N -0.762 119.663 120.400 0.041 0.000 2.123 377 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 377 D C 2.155 178.484 176.300 0.048 0.000 0.992 377 D CA 1.338 55.369 54.000 0.052 0.000 0.833 377 D CB -0.291 40.557 40.800 0.079 0.000 0.954 377 D HN 0.430 nan 8.370 nan 0.000 0.455 378 R N 0.493 121.021 120.500 0.046 0.000 2.115 378 R HA -0.089 4.251 4.340 -0.000 0.000 0.230 378 R C 2.170 178.488 176.300 0.029 0.000 1.111 378 R CA 0.905 57.028 56.100 0.039 0.000 0.976 378 R CB 0.113 30.434 30.300 0.035 0.000 0.870 378 R HN -0.026 nan 8.270 nan 0.000 0.445 379 K N 0.224 120.639 120.400 0.025 0.000 2.057 379 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 379 K C 1.731 178.344 176.600 0.021 0.000 1.050 379 K CA 0.814 57.113 56.287 0.020 0.000 0.935 379 K CB -0.249 32.261 32.500 0.016 0.000 0.715 379 K HN -0.016 nan 8.250 nan 0.000 0.439 380 L N 0.363 121.600 121.223 0.023 0.000 2.083 380 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 380 L C 1.753 178.637 176.870 0.025 0.000 1.083 380 L CA 1.386 56.239 54.840 0.023 0.000 0.752 380 L CB -0.334 41.739 42.059 0.024 0.000 0.899 380 L HN 0.162 nan 8.230 nan 0.000 0.433 381 L N -1.071 120.170 121.223 0.030 0.000 2.027 381 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 381 L C 2.697 179.582 176.870 0.025 0.000 1.074 381 L CA 1.960 56.819 54.840 0.031 0.000 0.745 381 L CB -1.915 40.167 42.059 0.038 0.000 0.898 381 L HN 0.322 nan 8.230 nan 0.000 0.433 382 A N -0.102 122.732 122.820 0.023 0.000 1.908 382 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 382 A C 2.530 180.125 177.584 0.017 0.000 1.181 382 A CA 1.955 54.003 52.037 0.019 0.000 0.627 382 A CB -0.690 18.321 19.000 0.017 0.000 0.818 382 A HN 0.409 nan 8.150 nan 0.000 0.445 383 A N 0.790 123.620 122.820 0.017 0.000 1.908 383 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 383 A C 1.987 179.580 177.584 0.015 0.000 1.181 383 A CA 1.950 53.996 52.037 0.015 0.000 0.627 383 A CB -0.496 18.512 19.000 0.014 0.000 0.818 383 A HN 0.705 nan 8.150 nan 0.000 0.445 384 K N -1.002 119.409 120.400 0.017 0.000 2.437 384 K HA 0.337 4.656 4.320 -0.000 0.000 0.198 384 K C 0.814 177.424 176.600 0.017 0.000 1.024 384 K CA 0.588 56.885 56.287 0.017 0.000 1.148 384 K CB -0.564 31.947 32.500 0.018 0.000 0.860 384 K HN 0.828 nan 8.250 nan 0.000 0.515 385 G N 0.929 109.739 108.800 0.017 0.000 2.225 385 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.267 385 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.267 385 G C 0.025 174.937 174.900 0.020 0.000 1.024 385 G CA 0.622 45.732 45.100 0.017 0.000 0.784 385 G HN 0.516 nan 8.290 nan 0.000 0.507 386 S N -2.036 113.678 115.700 0.022 0.000 2.719 386 S HA 0.788 5.258 4.470 -0.000 0.000 0.285 386 S C 0.372 174.988 174.600 0.026 0.000 1.137 386 S CA 0.034 58.249 58.200 0.026 0.000 1.012 386 S CB 1.576 64.794 63.200 0.030 0.000 1.134 386 S HN 0.814 nan 8.310 nan 0.000 0.544 387 V N 3.558 123.490 119.914 0.029 0.000 2.555 387 V HA 0.533 4.653 4.120 -0.000 0.000 0.302 387 V C -2.160 173.952 176.094 0.031 0.000 1.038 387 V CA -1.726 60.590 62.300 0.027 0.000 0.887 387 V CB 1.635 33.472 31.823 0.025 0.000 0.991 387 V HN 0.792 nan 8.190 nan 0.000 0.434 388 P HA 0.365 nan 4.420 nan 0.000 0.276 388 P C -0.285 177.026 177.300 0.017 0.000 1.244 388 P CA -0.415 62.704 63.100 0.032 0.000 0.801 388 P CB 1.198 32.917 31.700 0.032 0.000 1.006 389 I N 0.843 121.416 120.570 0.005 0.000 2.710 389 I HA 0.308 4.477 4.170 -0.000 0.000 0.286 389 I C 1.320 177.418 176.117 -0.030 0.000 1.181 389 I CA 1.455 62.733 61.300 -0.037 0.000 1.430 389 I CB -0.568 37.361 38.000 -0.119 0.000 1.367 389 I HN 0.740 nan 8.210 nan 0.000 0.577 390 G N 6.282 115.064 108.800 -0.031 0.000 2.353 390 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.615 390 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.615 390 G C -1.049 173.848 174.900 -0.004 0.000 1.280 390 G CA -1.100 43.988 45.100 -0.019 0.000 1.000 390 G HN 0.328 nan 8.290 nan 0.000 0.516 391 I N 1.767 122.337 120.570 0.001 0.000 2.396 391 I HA 0.529 4.699 4.170 -0.000 0.000 0.292 391 I C 1.538 177.661 176.117 0.010 0.000 0.999 391 I CA 0.347 61.652 61.300 0.008 0.000 1.310 391 I CB 0.317 38.324 38.000 0.012 0.000 1.404 391 I HN 0.931 nan 8.210 nan 0.000 0.496 392 G N 5.412 114.219 108.800 0.013 0.000 2.588 392 G HA2 0.288 4.247 3.960 -0.000 0.000 0.281 392 G HA3 0.288 4.247 3.960 -0.000 0.000 0.281 392 G C -0.147 174.760 174.900 0.011 0.000 1.236 392 G CA -0.704 44.404 45.100 0.012 0.000 0.969 392 G HN 0.564 nan 8.290 nan 0.000 0.504 393 K N 0.637 121.043 120.400 0.010 0.000 2.382 393 K HA 0.013 4.332 4.320 -0.000 0.000 0.275 393 K C 0.804 177.409 176.600 0.008 0.000 1.009 393 K CA 0.160 56.451 56.287 0.007 0.000 0.970 393 K CB 0.333 32.837 32.500 0.006 0.000 0.934 393 K HN 0.730 nan 8.250 nan 0.000 0.479 394 N N 0.728 119.429 118.700 0.002 0.000 2.725 394 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 394 N C -1.050 174.470 175.510 0.018 0.000 1.103 394 N CA 0.047 53.098 53.050 0.002 0.000 0.707 394 N CB -0.827 37.664 38.487 0.007 0.000 1.043 394 N HN 0.450 nan 8.380 nan 0.000 0.553 395 C N 0.518 119.830 119.300 0.021 0.000 2.463 395 C HA 0.279 4.739 4.460 -0.000 0.000 0.380 395 C C 0.561 175.598 174.990 0.079 0.000 1.264 395 C CA -0.472 58.574 59.018 0.047 0.000 2.161 395 C CB 0.853 28.615 27.740 0.036 0.000 2.515 395 C HN 0.317 nan 8.230 nan 0.000 0.565 396 H N 3.801 122.871 119.070 0.001 0.000 2.762 396 H HA 0.481 5.037 4.556 -0.000 0.000 0.310 396 H C -0.877 174.453 175.328 0.003 0.000 1.004 396 H CA -0.909 55.143 56.048 0.006 0.000 1.267 396 H CB 0.345 30.109 29.762 0.003 0.000 1.437 396 H HN 0.422 nan 8.280 nan 0.000 0.498 397 I N 4.736 125.467 120.570 0.269 0.000 2.328 397 I HA 0.292 4.462 4.170 -0.000 0.000 0.287 397 I C 0.197 176.408 176.117 0.157 0.000 1.012 397 I CA -0.483 60.900 61.300 0.137 0.000 1.195 397 I CB 1.034 39.086 38.000 0.088 0.000 1.350 397 I HN 0.394 nan 8.210 nan 0.000 0.464 398 K N 5.658 126.099 120.400 0.068 0.000 2.378 398 K HA 0.418 4.738 4.320 -0.000 0.000 0.252 398 K C 0.172 176.804 176.600 0.053 0.000 0.931 398 K CA -0.825 55.506 56.287 0.072 0.000 0.794 398 K CB 1.745 34.243 32.500 -0.002 0.000 1.181 398 K HN 0.489 nan 8.250 nan 0.000 0.425 399 R N 1.634 122.202 120.500 0.113 0.000 3.158 399 R HA -0.245 4.094 4.340 -0.000 0.000 0.244 399 R C -1.709 174.596 176.300 0.008 0.000 0.900 399 R CA 0.880 57.041 56.100 0.102 0.000 0.618 399 R CB -1.414 28.902 30.300 0.027 0.000 1.061 399 R HN 0.583 nan 8.270 nan 0.000 0.471 400 A N 1.851 124.730 122.820 0.097 0.000 2.515 400 A HA 0.786 5.106 4.320 -0.000 0.000 0.296 400 A C -0.508 177.162 177.584 0.142 0.000 1.094 400 A CA -0.805 51.270 52.037 0.063 0.000 0.718 400 A CB 1.414 20.433 19.000 0.031 0.000 1.307 400 A HN 0.290 nan 8.150 nan 0.000 0.408 401 I N 2.226 122.866 120.570 0.117 0.000 2.382 401 I HA 0.306 4.476 4.170 -0.000 0.000 0.286 401 I C -1.015 175.155 176.117 0.088 0.000 1.002 401 I CA -0.467 60.921 61.300 0.146 0.000 1.135 401 I CB 1.425 39.532 38.000 0.179 0.000 1.288 401 I HN 0.363 nan 8.210 nan 0.000 0.448 402 I N 4.941 125.553 120.570 0.070 0.000 2.328 402 I HA 0.284 4.454 4.170 -0.000 0.000 0.287 402 I C 0.271 176.406 176.117 0.030 0.000 1.012 402 I CA -0.193 61.132 61.300 0.043 0.000 1.195 402 I CB 0.929 38.946 38.000 0.028 0.000 1.350 402 I HN 0.510 nan 8.210 nan 0.000 0.464 403 D N 5.689 126.100 120.400 0.019 0.000 2.398 403 D HA 0.105 4.744 4.640 -0.000 0.000 0.247 403 D C 0.291 176.582 176.300 -0.014 0.000 1.227 403 D CA -0.260 53.740 54.000 -0.000 0.000 0.980 403 D CB 1.018 41.806 40.800 -0.020 0.000 1.106 403 D HN 0.167 nan 8.370 nan 0.000 0.493 404 K N 1.535 121.919 120.400 -0.027 0.000 2.527 404 K HA -0.070 4.250 4.320 -0.000 0.000 0.278 404 K C 0.260 176.828 176.600 -0.053 0.000 0.981 404 K CA 0.245 56.503 56.287 -0.048 0.000 1.009 404 K CB -0.092 32.381 32.500 -0.045 0.000 0.895 404 K HN 0.415 nan 8.250 nan 0.000 0.493 405 N N -1.453 117.187 118.700 -0.100 0.000 2.693 405 N HA -0.230 4.510 4.740 -0.000 0.000 0.249 405 N C -0.231 175.246 175.510 -0.054 0.000 1.119 405 N CA 1.250 54.229 53.050 -0.119 0.000 0.717 405 N CB -1.647 36.781 38.487 -0.098 0.000 1.071 405 N HN 0.716 nan 8.380 nan 0.000 0.555 406 A N 0.500 123.299 122.820 -0.036 0.000 2.445 406 A HA 0.401 4.721 4.320 -0.000 0.000 0.242 406 A C 0.714 178.294 177.584 -0.008 0.000 1.075 406 A CA 0.053 52.086 52.037 -0.007 0.000 0.777 406 A CB 0.412 19.415 19.000 0.004 0.000 1.013 406 A HN 0.296 nan 8.150 nan 0.000 0.493 407 R N 1.946 122.451 120.500 0.009 0.000 2.335 407 R HA 0.321 4.661 4.340 -0.000 0.000 0.302 407 R C -1.116 175.195 176.300 0.018 0.000 1.147 407 R CA -0.394 55.714 56.100 0.013 0.000 1.111 407 R CB 0.793 31.106 30.300 0.023 0.000 1.122 407 R HN 0.540 nan 8.270 nan 0.000 0.557 408 I N 2.441 123.019 120.570 0.013 0.000 2.304 408 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 408 I C 1.175 177.301 176.117 0.015 0.000 1.018 408 I CA -0.308 61.001 61.300 0.015 0.000 1.260 408 I CB 0.860 38.867 38.000 0.012 0.000 1.390 408 I HN 0.560 nan 8.210 nan 0.000 0.475 409 G N 5.142 113.952 108.800 0.017 0.000 2.572 409 G HA2 0.175 4.134 3.960 -0.000 0.000 0.261 409 G HA3 0.175 4.134 3.960 -0.000 0.000 0.261 409 G C -0.132 174.778 174.900 0.016 0.000 1.197 409 G CA -0.445 44.666 45.100 0.017 0.000 0.870 409 G HN 0.557 nan 8.290 nan 0.000 0.548 410 D N 0.451 120.861 120.400 0.015 0.000 2.478 410 D HA -0.031 4.609 4.640 -0.000 0.000 0.234 410 D C 0.880 177.190 176.300 0.016 0.000 1.154 410 D CA 0.549 54.558 54.000 0.015 0.000 0.874 410 D CB 0.351 41.159 40.800 0.013 0.000 1.198 410 D HN 0.452 nan 8.370 nan 0.000 0.455 411 N N -1.194 117.517 118.700 0.019 0.000 2.778 411 N HA -0.183 4.556 4.740 -0.000 0.000 0.249 411 N C -0.469 175.055 175.510 0.024 0.000 1.069 411 N CA 0.351 53.415 53.050 0.023 0.000 0.831 411 N CB -1.426 37.072 38.487 0.018 0.000 1.142 411 N HN 0.168 nan 8.380 nan 0.000 0.573 412 V N 1.344 121.271 119.914 0.022 0.000 2.614 412 V HA 0.094 4.214 4.120 -0.000 0.000 0.291 412 V C 0.715 176.822 176.094 0.021 0.000 1.049 412 V CA 0.192 62.499 62.300 0.012 0.000 1.038 412 V CB 1.374 33.200 31.823 0.005 0.000 0.980 412 V HN -0.011 nan 8.190 nan 0.000 0.481 413 K N 6.124 126.523 120.400 -0.003 0.000 2.449 413 K HA 0.500 4.820 4.320 -0.000 0.000 0.257 413 K C -0.723 175.832 176.600 -0.076 0.000 0.989 413 K CA -0.193 56.087 56.287 -0.013 0.000 0.916 413 K CB 1.694 34.181 32.500 -0.020 0.000 1.136 413 K HN 0.511 nan 8.250 nan 0.000 0.439 414 I N 5.610 126.132 120.570 -0.079 0.000 2.317 414 I HA 0.168 4.338 4.170 -0.000 0.000 0.286 414 I C 1.292 177.326 176.117 -0.138 0.000 1.119 414 I CA -0.028 61.198 61.300 -0.123 0.000 1.228 414 I CB 0.039 37.980 38.000 -0.099 0.000 1.476 414 I HN 0.547 nan 8.210 nan 0.000 0.514 415 I N 0.688 121.160 120.570 -0.164 0.000 4.312 415 I HA 0.337 4.507 4.170 -0.000 0.000 0.324 415 I C 0.590 176.636 176.117 -0.119 0.000 1.298 415 I CA -0.143 61.049 61.300 -0.180 0.000 1.231 415 I CB 0.317 38.169 38.000 -0.246 0.000 1.152 415 I HN 0.439 nan 8.210 nan 0.000 0.421 416 N N 3.312 121.949 118.700 -0.107 0.000 2.610 416 N HA -0.223 4.517 4.740 -0.000 0.000 0.271 416 N C 0.608 176.085 175.510 -0.054 0.000 1.146 416 N CA 0.962 53.968 53.050 -0.073 0.000 0.711 416 N CB -0.673 37.778 38.487 -0.060 0.000 0.883 416 N HN 0.685 nan 8.380 nan 0.000 0.548 417 K N 0.646 121.015 120.400 -0.051 0.000 2.032 417 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 417 K C 0.330 176.917 176.600 -0.022 0.000 1.048 417 K CA 1.608 57.873 56.287 -0.037 0.000 0.927 417 K CB 0.011 32.492 32.500 -0.031 0.000 0.712 417 K HN 0.427 nan 8.250 nan 0.000 0.441 418 D N 0.763 121.153 120.400 -0.016 0.000 2.324 418 D HA -0.077 4.563 4.640 -0.000 0.000 0.235 418 D C -0.234 176.064 176.300 -0.004 0.000 1.095 418 D CA 0.284 54.280 54.000 -0.007 0.000 0.871 418 D CB -0.503 40.296 40.800 -0.001 0.000 0.906 418 D HN 0.376 nan 8.370 nan 0.000 0.522 419 N N 0.493 119.188 118.700 -0.009 0.000 2.710 419 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 419 N C -0.466 175.045 175.510 0.001 0.000 1.059 419 N CA -0.438 52.609 53.050 -0.005 0.000 0.720 419 N CB -0.503 37.983 38.487 -0.001 0.000 0.983 419 N HN -0.048 nan 8.380 nan 0.000 0.544 420 V N 1.333 121.250 119.914 0.005 0.000 2.694 420 V HA -0.096 4.024 4.120 -0.000 0.000 0.306 420 V C 1.411 177.515 176.094 0.017 0.000 1.054 420 V CA 0.558 62.867 62.300 0.015 0.000 1.161 420 V CB 1.599 33.438 31.823 0.026 0.000 0.916 420 V HN 0.344 nan 8.190 nan 0.000 0.490 421 Q N 2.161 121.972 119.800 0.019 0.000 2.259 421 Q HA 0.155 4.495 4.340 -0.000 0.000 0.201 421 Q C 0.244 176.264 176.000 0.034 0.000 0.938 421 Q CA 0.866 56.681 55.803 0.020 0.000 0.872 421 Q CB 0.474 29.222 28.738 0.017 0.000 0.971 421 Q HN 0.790 nan 8.270 nan 0.000 0.494 422 E N -0.448 119.776 120.200 0.040 0.000 2.293 422 E HA 0.735 5.085 4.350 -0.000 0.000 0.270 422 E C -1.251 175.381 176.600 0.053 0.000 0.879 422 E CA -0.789 55.646 56.400 0.059 0.000 0.756 422 E CB 2.474 32.205 29.700 0.052 0.000 1.208 422 E HN 0.045 nan 8.360 nan 0.000 0.428 423 A N 0.753 123.613 122.820 0.067 0.000 2.573 423 A HA 0.640 4.960 4.320 -0.000 0.000 0.299 423 A C -1.651 175.878 177.584 -0.092 0.000 1.060 423 A CA -0.293 51.745 52.037 0.001 0.000 0.736 423 A CB 1.227 20.240 19.000 0.020 0.000 1.280 423 A HN 0.606 nan 8.150 nan 0.000 0.401 424 A N 2.298 124.971 122.820 -0.245 0.000 2.303 424 A HA 0.829 5.149 4.320 -0.000 0.000 0.320 424 A C 0.073 177.227 177.584 -0.716 0.000 1.192 424 A CA -0.629 50.992 52.037 -0.693 0.000 0.821 424 A CB 0.621 19.405 19.000 -0.359 0.000 1.188 424 A HN 0.763 nan 8.150 nan 0.000 0.492 425 R N 2.977 122.865 120.500 -1.020 0.000 2.593 425 R HA 0.118 4.458 4.340 -0.000 0.000 0.258 425 R C -0.322 175.584 176.300 -0.657 0.000 1.410 425 R CA -0.185 55.467 56.100 -0.746 0.000 1.537 425 R CB 0.348 30.115 30.300 -0.889 0.000 1.362 425 R HN 0.922 nan 8.270 nan 0.000 0.734 426 E N 0.626 120.524 120.200 -0.503 0.000 2.097 426 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 426 E C 1.547 178.083 176.600 -0.107 0.000 1.000 426 E CA 2.338 58.646 56.400 -0.153 0.000 0.804 426 E CB 0.057 29.811 29.700 0.089 0.000 0.740 426 E HN 0.410 nan 8.360 nan 0.000 0.454 427 T N -0.412 114.069 114.554 -0.122 0.000 2.929 427 T HA -0.148 4.202 4.350 -0.000 0.000 0.271 427 T C 1.189 175.843 174.700 -0.076 0.000 1.085 427 T CA 1.448 63.504 62.100 -0.073 0.000 1.125 427 T CB -0.099 68.730 68.868 -0.066 0.000 0.874 427 T HN -0.054 nan 8.240 nan 0.000 0.494 428 D N 1.003 121.310 120.400 -0.155 0.000 2.354 428 D HA 0.269 4.909 4.640 -0.000 0.000 0.209 428 D C 1.640 177.947 176.300 0.012 0.000 1.015 428 D CA 0.921 54.865 54.000 -0.093 0.000 0.867 428 D CB -0.087 40.592 40.800 -0.202 0.000 0.933 428 D HN 0.632 nan 8.370 nan 0.000 0.520 429 G N 0.403 109.178 108.800 -0.042 0.000 2.131 429 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.223 429 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.223 429 G C -0.129 174.885 174.900 0.191 0.000 0.990 429 G CA 0.256 45.405 45.100 0.081 0.000 0.671 429 G HN 0.418 nan 8.290 nan 0.000 0.521 430 Y N -2.693 117.623 120.300 0.027 0.000 2.641 430 Y HA 0.793 5.342 4.550 -0.000 0.000 0.333 430 Y C -1.342 174.588 175.900 0.050 0.000 1.174 430 Y CA -2.934 55.211 58.100 0.076 0.000 1.057 430 Y CB 0.698 39.178 38.460 0.033 0.000 1.322 430 Y HN 0.132 nan 8.280 nan 0.000 0.457 431 F N 2.068 122.113 119.950 0.158 0.000 2.577 431 F HA 0.769 5.296 4.527 -0.000 0.000 0.318 431 F C -0.629 175.278 175.800 0.177 0.000 1.065 431 F CA -1.165 56.892 58.000 0.094 0.000 0.929 431 F CB 2.177 41.212 39.000 0.060 0.000 1.237 431 F HN 0.463 nan 8.300 nan 0.000 0.468 432 I N 2.567 123.326 120.570 0.316 0.000 2.436 432 I HA 0.422 4.592 4.170 -0.000 0.000 0.289 432 I C -1.089 175.124 176.117 0.160 0.000 1.010 432 I CA -0.916 60.505 61.300 0.201 0.000 1.098 432 I CB 2.130 40.222 38.000 0.154 0.000 1.266 432 I HN 0.336 nan 8.210 nan 0.000 0.434 433 K N 3.877 124.335 120.400 0.097 0.000 2.535 433 K HA 0.458 4.778 4.320 -0.000 0.000 0.250 433 K C -0.187 176.420 176.600 0.012 0.000 0.948 433 K CA -0.374 55.953 56.287 0.067 0.000 0.796 433 K CB 1.497 34.039 32.500 0.070 0.000 1.216 433 K HN 0.492 nan 8.250 nan 0.000 0.432 434 S N 2.716 118.423 115.700 0.012 0.000 3.587 434 S HA -0.152 4.318 4.470 -0.000 0.000 0.337 434 S C 0.879 175.457 174.600 -0.036 0.000 1.119 434 S CA 1.312 59.508 58.200 -0.007 0.000 0.976 434 S CB -1.942 61.251 63.200 -0.010 0.000 0.922 434 S HN 1.616 nan 8.310 nan 0.000 0.503 435 G N -0.291 108.496 108.800 -0.023 0.000 2.155 435 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.257 435 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.257 435 G C -0.019 174.829 174.900 -0.086 0.000 0.983 435 G CA 0.435 45.513 45.100 -0.037 0.000 0.676 435 G HN 0.769 nan 8.290 nan 0.000 0.528 436 I N 1.138 121.641 120.570 -0.113 0.000 2.312 436 I HA 0.350 4.520 4.170 -0.000 0.000 0.290 436 I C 0.605 176.687 176.117 -0.058 0.000 1.008 436 I CA -1.009 60.178 61.300 -0.188 0.000 1.226 436 I CB 1.720 39.522 38.000 -0.330 0.000 1.371 436 I HN -0.123 nan 8.210 nan 0.000 0.468 437 V N 5.755 125.643 119.914 -0.043 0.000 2.530 437 V HA 0.195 4.315 4.120 -0.000 0.000 0.282 437 V C 0.368 176.494 176.094 0.054 0.000 1.048 437 V CA 0.124 62.436 62.300 0.019 0.000 0.997 437 V CB 1.196 32.979 31.823 -0.065 0.000 0.987 437 V HN 0.702 nan 8.190 nan 0.000 0.477 438 T N 4.696 119.332 114.554 0.137 0.000 2.833 438 T HA 0.388 4.738 4.350 -0.000 0.000 0.297 438 T C -0.317 174.485 174.700 0.169 0.000 1.015 438 T CA -0.315 61.857 62.100 0.121 0.000 0.963 438 T CB 1.362 70.283 68.868 0.089 0.000 0.955 438 T HN 0.324 nan 8.240 nan 0.000 0.449 439 V N 5.405 125.389 119.914 0.117 0.000 2.488 439 V HA 0.316 4.436 4.120 -0.000 0.000 0.277 439 V C 0.672 176.816 176.094 0.084 0.000 1.046 439 V CA -0.633 61.744 62.300 0.129 0.000 0.986 439 V CB 0.567 32.436 31.823 0.077 0.000 0.989 439 V HN 0.771 nan 8.190 nan 0.000 0.475 440 I N 4.453 125.079 120.570 0.093 0.000 2.754 440 I HA 0.126 4.295 4.170 -0.000 0.000 0.285 440 I C 0.906 177.031 176.117 0.013 0.000 1.166 440 I CA 0.026 61.343 61.300 0.027 0.000 1.417 440 I CB 0.304 38.326 38.000 0.036 0.000 1.382 440 I HN 0.603 nan 8.210 nan 0.000 0.588 441 K N 5.014 125.405 120.400 -0.016 0.000 2.561 441 K HA -0.139 4.181 4.320 -0.000 0.000 0.280 441 K C 0.157 176.764 176.600 0.012 0.000 0.975 441 K CA 0.330 56.612 56.287 -0.008 0.000 1.024 441 K CB 0.251 32.740 32.500 -0.017 0.000 0.883 441 K HN 0.707 nan 8.250 nan 0.000 0.496 442 D N -0.172 120.237 120.400 0.016 0.000 3.028 442 D HA -0.234 4.406 4.640 -0.000 0.000 0.211 442 D C -0.260 176.061 176.300 0.035 0.000 1.136 442 D CA 1.497 55.516 54.000 0.031 0.000 0.987 442 D CB -1.285 39.542 40.800 0.045 0.000 1.128 442 D HN 0.721 nan 8.370 nan 0.000 0.406 443 A N 0.345 123.186 122.820 0.036 0.000 2.498 443 A HA 0.333 4.653 4.320 -0.000 0.000 0.239 443 A C 0.320 177.931 177.584 0.045 0.000 1.068 443 A CA 0.037 52.102 52.037 0.048 0.000 0.766 443 A CB 0.523 19.562 19.000 0.066 0.000 1.003 443 A HN 0.243 nan 8.150 nan 0.000 0.497 444 L N 4.243 125.494 121.223 0.048 0.000 2.294 444 L HA 0.528 4.867 4.340 -0.000 0.000 0.283 444 L C -0.814 176.085 176.870 0.049 0.000 1.015 444 L CA -0.262 54.604 54.840 0.043 0.000 0.831 444 L CB 0.324 42.406 42.059 0.039 0.000 1.217 444 L HN 0.598 nan 8.230 nan 0.000 0.420 445 I N 8.361 128.958 120.570 0.045 0.000 2.337 445 I HA 0.292 4.461 4.170 -0.000 0.000 0.285 445 I C -1.896 174.240 176.117 0.033 0.000 1.041 445 I CA -1.728 59.600 61.300 0.047 0.000 1.199 445 I CB 1.640 39.664 38.000 0.041 0.000 1.370 445 I HN 0.429 nan 8.210 nan 0.000 0.470 446 P HA -0.012 nan 4.420 nan 0.000 0.268 446 P C -0.049 177.263 177.300 0.021 0.000 1.208 446 P CA -0.111 63.005 63.100 0.026 0.000 0.777 446 P CB 0.498 32.214 31.700 0.026 0.000 0.875 447 S N 0.243 115.953 115.700 0.018 0.000 2.568 447 S HA 0.337 4.807 4.470 -0.000 0.000 0.282 447 S C 1.423 176.031 174.600 0.014 0.000 1.338 447 S CA 0.370 58.580 58.200 0.015 0.000 1.045 447 S CB -0.377 62.832 63.200 0.015 0.000 0.873 447 S HN 0.999 nan 8.310 nan 0.000 0.516 448 G N 1.562 110.369 108.800 0.012 0.000 2.253 448 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.251 448 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.251 448 G C 0.174 175.078 174.900 0.007 0.000 0.998 448 G CA 0.042 45.148 45.100 0.011 0.000 0.621 448 G HN 0.753 nan 8.290 nan 0.000 0.524 449 I N 1.926 122.500 120.570 0.007 0.000 2.741 449 I HA 0.165 4.335 4.170 -0.000 0.000 0.288 449 I C 0.937 177.043 176.117 -0.018 0.000 1.192 449 I CA 0.257 61.558 61.300 0.002 0.000 1.426 449 I CB 0.102 38.107 38.000 0.009 0.000 1.367 449 I HN 0.135 nan 8.210 nan 0.000 0.563 450 I N 8.073 128.630 120.570 -0.023 0.000 2.354 450 I HA 0.372 4.542 4.170 -0.000 0.000 0.286 450 I C 0.446 176.518 176.117 -0.074 0.000 1.007 450 I CA -0.291 60.983 61.300 -0.044 0.000 1.167 450 I CB 1.052 39.035 38.000 -0.029 0.000 1.320 450 I HN 0.395 nan 8.210 nan 0.000 0.458 451 I N 0.000 120.488 120.570 -0.137 0.000 2.984 451 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 451 I CA 0.000 61.167 61.300 -0.222 0.000 1.566 451 I CB 0.000 37.713 38.000 -0.478 0.000 1.214 451 I HN 0.000 nan 8.210 nan 0.000 0.494