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 3foh_1_D DATA FIRST_RESID 21 DATA SEQUENCE NNSTGTAALA GKFQWGPAFQ IKQVTNEVDL VNTFGQPTAE TADYFMSAMN DATA SEQUENCE FLQYGNDLRV VRAVDRDTAK NSSPIAGNIE YTISTPGSNY AVGDKITVKY DATA SEQUENCE VSDDIETEGK ITEVDADGKI KKINIPTAKI IAKAKEVGEY PTLGSNWTAE DATA SEQUENCE ISSSSSGLAA VITLGKIITD SGILLAEIEN AEAAMTAVDF QANLKKYGIP DATA SEQUENCE GVVALYPGEL GDKIEIEIVS KADYAKGASA LLPIYPGGGT RASTAKAVFG DATA SEQUENCE YGPQTDSQYA IIVRRNDAIV QSVVLSTKRG GKDIYDSNIY IDDFFAKGGS DATA SEQUENCE EYIFATAQNW PEGFSGILTL SGGLSSNAEV TAGDLMEAWD FFADRESVDV DATA SEQUENCE QLFIAGSCAG ESLETASTVQ KHVVSIGDVR QDCLVLCSPP RETVVGIPVT DATA SEQUENCE RAVDNLVNWR TAAGSYTDNN FNISSTYAAI DGNYKYQYDK YNDVNRWVPL DATA SEQUENCE AADIAGLCAR TDNVXXXXXX XXXXXRGQIL NVIKLAIETP 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 21 N HA 0.000 nan 4.740 nan 0.000 0.220 21 N C 0.000 175.527 175.510 0.028 0.000 1.280 21 N CA 0.000 53.068 53.050 0.030 0.000 0.885 21 N CB 0.000 38.508 38.487 0.035 0.000 1.341 22 N N 0.672 119.387 118.700 0.024 0.000 2.862 22 N HA -0.167 4.573 4.740 0.000 0.000 0.248 22 N C -0.551 174.975 175.510 0.027 0.000 1.116 22 N CA 1.558 54.621 53.050 0.022 0.000 0.727 22 N CB -1.915 36.584 38.487 0.020 0.000 1.083 22 N HN 1.107 nan 8.380 nan 0.000 0.555 23 S N -3.889 111.829 115.700 0.030 0.000 3.807 23 S HA -0.225 4.245 4.470 0.000 0.000 0.304 23 S C 0.206 174.833 174.600 0.045 0.000 1.152 23 S CA 2.012 60.233 58.200 0.035 0.000 0.852 23 S CB -2.457 60.762 63.200 0.032 0.000 0.924 23 S HN 1.873 nan 8.310 nan 0.000 0.545 24 T N -0.761 113.821 114.554 0.046 0.000 3.704 24 T HA -0.111 4.239 4.350 0.000 0.000 0.388 24 T C 0.826 175.567 174.700 0.069 0.000 0.763 24 T CA 1.520 63.654 62.100 0.055 0.000 2.005 24 T CB -2.026 66.875 68.868 0.055 0.000 1.752 24 T HN 2.380 nan 8.240 nan 0.000 0.747 25 G N 2.901 111.745 108.800 0.075 0.000 2.687 25 G HA2 0.395 4.355 3.960 0.000 0.000 0.288 25 G HA3 0.395 4.355 3.960 0.000 0.000 0.288 25 G C 0.226 175.208 174.900 0.136 0.000 0.713 25 G CA 0.187 45.348 45.100 0.102 0.000 2.023 25 G HN 0.684 nan 8.290 nan 0.000 0.529 26 T N 1.705 116.322 114.554 0.105 0.000 2.733 26 T HA 0.564 4.914 4.350 0.000 0.000 0.294 26 T C 0.767 175.489 174.700 0.036 0.000 0.956 26 T CA -0.036 62.112 62.100 0.079 0.000 0.987 26 T CB 1.411 70.313 68.868 0.056 0.000 0.920 26 T HN 0.652 nan 8.240 nan 0.000 0.470 27 A N 2.976 125.795 122.820 -0.003 0.000 2.240 27 A HA 0.924 5.244 4.320 0.000 0.000 0.292 27 A C 0.066 177.436 177.584 -0.357 0.000 1.121 27 A CA -0.701 51.214 52.037 -0.205 0.000 0.851 27 A CB 0.450 19.097 19.000 -0.589 0.000 1.167 27 A HN 1.050 nan 8.150 nan 0.000 0.503 28 A N -0.616 121.891 122.820 -0.521 0.000 2.465 28 A HA 0.611 4.931 4.320 0.000 0.000 0.292 28 A C -1.353 175.939 177.584 -0.488 0.000 1.041 28 A CA -0.234 51.349 52.037 -0.756 0.000 0.718 28 A CB 1.044 19.151 19.000 -1.488 0.000 1.266 28 A HN 1.901 nan 8.150 nan 0.000 0.403 29 L N 1.929 122.928 121.223 -0.375 0.000 2.455 29 L HA 0.951 5.291 4.340 0.000 0.000 0.264 29 L C -0.578 175.978 176.870 -0.525 0.000 0.968 29 L CA 0.040 54.763 54.840 -0.196 0.000 0.827 29 L CB 2.058 44.018 42.059 -0.165 0.000 1.317 29 L HN 1.466 nan 8.230 nan 0.000 0.407 30 A N 2.876 125.016 122.820 -1.133 0.000 2.422 30 A HA 1.005 5.325 4.320 0.000 0.000 0.302 30 A C -0.411 176.681 177.584 -0.820 0.000 1.041 30 A CA 0.185 51.494 52.037 -1.214 0.000 0.708 30 A CB 1.517 19.316 19.000 -2.002 0.000 1.257 30 A HN 1.371 nan 8.150 nan 0.000 0.414 31 G N 0.801 109.105 108.800 -0.826 0.000 2.342 31 G HA2 0.470 4.430 3.960 0.000 0.000 0.297 31 G HA3 0.470 4.430 3.960 0.000 0.000 0.297 31 G C -1.619 172.295 174.900 -1.644 0.000 1.313 31 G CA -0.968 43.413 45.100 -1.198 0.000 0.830 31 G HN 0.735 nan 8.290 nan 0.000 0.506 32 K N 0.049 119.287 120.400 -1.937 0.000 2.276 32 K HA 0.610 4.930 4.320 0.000 0.000 0.283 32 K C -1.179 174.752 176.600 -1.116 0.000 1.044 32 K CA 0.104 55.683 56.287 -1.180 0.000 0.944 32 K CB 1.102 33.149 32.500 -0.755 0.000 1.012 32 K HN 0.322 nan 8.250 nan 0.000 0.472 33 F N 0.182 120.003 119.950 -0.215 0.000 2.620 33 F HA 0.174 4.701 4.527 0.000 0.000 0.320 33 F C 1.569 177.390 175.800 0.033 0.000 1.069 33 F CA -1.013 56.968 58.000 -0.031 0.000 0.953 33 F CB 1.906 40.948 39.000 0.069 0.000 1.322 33 F HN 0.487 nan 8.300 nan 0.000 0.479 34 Q N 0.718 120.727 119.800 0.348 0.000 2.435 34 Q HA -0.024 4.316 4.340 0.000 0.000 0.207 34 Q C -0.835 175.385 176.000 0.366 0.000 0.956 34 Q CA 0.798 56.749 55.803 0.247 0.000 0.917 34 Q CB 0.549 29.387 28.738 0.168 0.000 0.997 34 Q HN 0.577 nan 8.270 nan 0.000 0.497 35 W N -0.507 120.818 121.300 0.042 0.000 3.439 35 W HA 0.408 5.069 4.660 0.000 0.000 0.323 35 W C -0.390 175.953 176.519 -0.293 0.000 1.174 35 W CA -0.657 56.620 57.345 -0.114 0.000 1.224 35 W CB 1.209 30.564 29.460 -0.175 0.000 1.348 35 W HN 0.033 nan 8.180 nan 0.000 0.498 36 G N 4.354 112.625 108.800 -0.881 0.000 2.631 36 G HA2 0.290 4.250 3.960 0.000 0.000 0.271 36 G HA3 0.290 4.250 3.960 0.000 0.000 0.271 36 G C -2.451 171.236 174.900 -2.020 0.000 1.302 36 G CA -0.769 43.737 45.100 -0.991 0.000 1.002 36 G HN 0.225 nan 8.290 nan 0.000 0.519 37 P HA 0.263 nan 4.420 nan 0.000 0.268 37 P C -0.525 176.608 177.300 -0.279 0.000 1.205 37 P CA 0.123 62.927 63.100 -0.494 0.000 0.771 37 P CB 1.019 32.596 31.700 -0.205 0.000 0.858 38 A N 3.948 126.661 122.820 -0.179 0.000 2.301 38 A HA 0.514 4.834 4.320 0.000 0.000 0.298 38 A C 0.009 177.528 177.584 -0.108 0.000 1.185 38 A CA -0.665 51.252 52.037 -0.199 0.000 0.830 38 A CB -0.723 18.230 19.000 -0.079 0.000 1.112 38 A HN 0.508 nan 8.150 nan 0.000 0.508 39 F N -0.312 119.451 119.950 -0.313 0.000 2.943 39 F HA -0.218 4.309 4.527 0.000 0.000 0.258 39 F C 0.571 176.104 175.800 -0.445 0.000 0.995 39 F CA 1.455 59.127 58.000 -0.547 0.000 0.896 39 F CB -1.554 37.252 39.000 -0.324 0.000 0.821 39 F HN 0.732 nan 8.300 nan 0.000 0.828 40 Q N 0.317 119.954 119.800 -0.272 0.000 2.315 40 Q HA 0.473 4.813 4.340 0.000 0.000 0.273 40 Q C -0.003 175.920 176.000 -0.129 0.000 1.053 40 Q CA -1.010 54.731 55.803 -0.104 0.000 0.817 40 Q CB 2.230 30.953 28.738 -0.024 0.000 1.326 40 Q HN 0.176 nan 8.270 nan 0.000 0.423 41 I N 2.218 122.759 120.570 -0.048 0.000 2.528 41 I HA 0.052 4.222 4.170 0.000 0.000 0.276 41 I C 0.288 176.417 176.117 0.020 0.000 1.056 41 I CA -0.129 61.147 61.300 -0.040 0.000 1.858 41 I CB -1.259 36.732 38.000 -0.016 0.000 1.448 41 I HN 0.322 nan 8.210 nan 0.000 0.776 42 K N 3.120 123.539 120.400 0.030 0.000 2.401 42 K HA 0.021 4.341 4.320 0.000 0.000 0.278 42 K C 0.061 176.700 176.600 0.065 0.000 1.018 42 K CA 0.255 56.583 56.287 0.069 0.000 0.981 42 K CB 0.512 33.084 32.500 0.120 0.000 0.933 42 K HN 0.428 nan 8.250 nan 0.000 0.477 43 Q N 2.419 122.253 119.800 0.056 0.000 2.227 43 Q HA 0.509 4.849 4.340 0.000 0.000 0.245 43 Q C -1.241 174.783 176.000 0.040 0.000 0.926 43 Q CA -0.885 54.941 55.803 0.039 0.000 0.895 43 Q CB 1.238 30.002 28.738 0.043 0.000 1.230 43 Q HN 0.405 nan 8.270 nan 0.000 0.450 44 V N 2.569 122.489 119.914 0.010 0.000 2.709 44 V HA 0.327 4.447 4.120 0.000 0.000 0.308 44 V C -0.116 175.991 176.094 0.021 0.000 1.062 44 V CA -0.404 61.901 62.300 0.010 0.000 0.901 44 V CB 2.127 33.917 31.823 -0.055 0.000 1.003 44 V HN 1.056 nan 8.190 nan 0.000 0.425 45 T N 1.693 116.267 114.554 0.032 0.000 3.028 45 T HA 0.198 4.548 4.350 0.000 0.000 0.250 45 T C 0.526 175.251 174.700 0.042 0.000 0.979 45 T CA 0.050 62.178 62.100 0.047 0.000 1.004 45 T CB 0.253 69.147 68.868 0.043 0.000 1.120 45 T HN 0.601 nan 8.240 nan 0.000 0.482 46 N N 1.155 119.873 118.700 0.030 0.000 2.502 46 N HA 0.322 5.062 4.740 0.000 0.000 0.280 46 N C 0.808 176.329 175.510 0.019 0.000 1.223 46 N CA -0.561 52.506 53.050 0.028 0.000 0.966 46 N CB 1.344 39.850 38.487 0.032 0.000 1.203 46 N HN 0.126 nan 8.380 nan 0.000 0.565 47 E N 0.105 120.324 120.200 0.031 0.000 2.021 47 E HA -0.044 4.306 4.350 0.000 0.000 0.189 47 E C 0.990 177.635 176.600 0.075 0.000 0.980 47 E CA 0.716 57.139 56.400 0.039 0.000 0.803 47 E CB 0.087 29.842 29.700 0.092 0.000 0.766 47 E HN 0.284 nan 8.360 nan 0.000 0.449 48 V N 1.810 121.780 119.914 0.094 0.000 3.140 48 V HA -0.179 3.941 4.120 0.000 0.000 0.269 48 V C 1.568 177.705 176.094 0.072 0.000 1.149 48 V CA 1.851 64.213 62.300 0.103 0.000 1.162 48 V CB -0.519 31.354 31.823 0.083 0.000 0.756 48 V HN 0.261 nan 8.190 nan 0.000 0.523 49 D N -0.319 120.111 120.400 0.050 0.000 2.392 49 D HA 0.014 4.654 4.640 0.000 0.000 0.206 49 D C 1.750 178.071 176.300 0.036 0.000 1.046 49 D CA 0.375 54.398 54.000 0.038 0.000 0.865 49 D CB 0.325 41.145 40.800 0.033 0.000 0.969 49 D HN 0.457 nan 8.370 nan 0.000 0.509 50 L N -1.456 119.776 121.223 0.015 0.000 2.202 50 L HA 0.190 4.530 4.340 0.000 0.000 0.205 50 L C 1.926 178.827 176.870 0.052 0.000 1.083 50 L CA 0.871 55.721 54.840 0.017 0.000 0.790 50 L CB -1.044 40.897 42.059 -0.197 0.000 0.942 50 L HN -0.181 nan 8.230 nan 0.000 0.452 51 V N 1.542 121.499 119.914 0.070 0.000 2.255 51 V HA -0.308 3.812 4.120 0.000 0.000 0.247 51 V C 2.696 178.828 176.094 0.063 0.000 1.051 51 V CA 2.159 64.553 62.300 0.157 0.000 1.018 51 V CB -1.269 30.675 31.823 0.203 0.000 0.641 51 V HN 0.684 nan 8.190 nan 0.000 0.445 52 N N 0.248 118.973 118.700 0.041 0.000 2.133 52 N HA -0.209 4.531 4.740 0.000 0.000 0.193 52 N C 1.558 177.048 175.510 -0.033 0.000 1.012 52 N CA 2.623 55.672 53.050 -0.001 0.000 0.871 52 N CB -0.234 38.260 38.487 0.012 0.000 1.011 52 N HN 0.572 nan 8.380 nan 0.000 0.435 53 T N -2.402 112.115 114.554 -0.061 0.000 3.018 53 T HA 0.242 4.592 4.350 0.000 0.000 0.246 53 T C 0.030 174.382 174.700 -0.580 0.000 1.026 53 T CA 0.250 62.162 62.100 -0.314 0.000 1.081 53 T CB 0.253 68.826 68.868 -0.491 0.000 0.970 53 T HN 0.198 nan 8.240 nan 0.000 0.475 54 F N 0.575 120.473 119.950 -0.086 0.000 2.671 54 F HA 0.431 4.958 4.527 0.000 0.000 0.384 54 F C 1.755 177.564 175.800 0.015 0.000 1.351 54 F CA -1.097 56.832 58.000 -0.118 0.000 1.151 54 F CB -0.035 38.592 39.000 -0.622 0.000 1.147 54 F HN 0.108 nan 8.300 nan 0.000 0.513 55 G N 0.107 109.017 108.800 0.183 0.000 2.624 55 G HA2 -0.202 3.758 3.960 0.000 0.000 0.221 55 G HA3 -0.202 3.758 3.960 0.000 0.000 0.221 55 G C 0.896 175.839 174.900 0.072 0.000 1.169 55 G CA 1.135 46.351 45.100 0.193 0.000 0.771 55 G HN 0.247 nan 8.290 nan 0.000 0.598 56 Q N -0.031 119.636 119.800 -0.222 0.000 2.297 56 Q HA 0.407 4.747 4.340 0.000 0.000 0.268 56 Q C -2.774 172.891 176.000 -0.558 0.000 1.045 56 Q CA -2.039 53.355 55.803 -0.682 0.000 0.861 56 Q CB 2.224 30.771 28.738 -0.318 0.000 1.344 56 Q HN 0.067 nan 8.270 nan 0.000 0.452 57 P HA 0.121 nan 4.420 nan 0.000 0.295 57 P C -0.367 176.842 177.300 -0.152 0.000 1.354 57 P CA -0.273 62.626 63.100 -0.335 0.000 0.814 57 P CB 0.668 32.131 31.700 -0.394 0.000 0.935 58 T N 0.130 114.657 114.554 -0.043 0.000 2.816 58 T HA 0.420 4.770 4.350 0.000 0.000 0.282 58 T C 1.347 176.046 174.700 -0.003 0.000 0.993 58 T CA -0.284 61.801 62.100 -0.024 0.000 0.994 58 T CB 0.685 69.554 68.868 0.003 0.000 1.025 58 T HN 0.205 nan 8.240 nan 0.000 0.529 59 A N 0.168 122.985 122.820 -0.005 0.000 2.248 59 A HA 0.101 4.421 4.320 0.000 0.000 0.210 59 A C 1.895 179.493 177.584 0.023 0.000 1.174 59 A CA 1.398 53.438 52.037 0.004 0.000 0.750 59 A CB -0.895 18.104 19.000 -0.001 0.000 0.780 59 A HN 0.935 nan 8.150 nan 0.000 0.478 60 E N -2.082 118.137 120.200 0.032 0.000 2.511 60 E HA 0.098 4.448 4.350 0.000 0.000 0.209 60 E C 1.350 177.996 176.600 0.077 0.000 0.986 60 E CA 1.021 57.447 56.400 0.042 0.000 0.974 60 E CB 0.355 30.066 29.700 0.018 0.000 1.030 60 E HN 0.317 nan 8.360 nan 0.000 0.490 61 T N -0.788 113.824 114.554 0.097 0.000 2.999 61 T HA 0.291 4.641 4.350 0.000 0.000 0.247 61 T C 1.670 176.530 174.700 0.268 0.000 1.012 61 T CA 0.421 62.624 62.100 0.171 0.000 1.048 61 T CB 0.018 68.984 68.868 0.162 0.000 1.020 61 T HN 0.221 nan 8.240 nan 0.000 0.478 62 A N 2.798 125.706 122.820 0.146 0.000 1.861 62 A HA -0.361 3.959 4.320 0.000 0.000 0.248 62 A C 1.804 179.477 177.584 0.149 0.000 2.075 62 A CA 2.642 54.747 52.037 0.113 0.000 0.818 62 A CB -1.264 17.756 19.000 0.035 0.000 0.844 62 A HN 0.417 nan 8.150 nan 0.000 0.498 63 D N -2.125 118.295 120.400 0.033 0.000 2.354 63 D HA -0.079 4.561 4.640 0.000 0.000 0.216 63 D C 1.402 177.590 176.300 -0.187 0.000 0.970 63 D CA 1.189 55.118 54.000 -0.118 0.000 0.905 63 D CB -0.240 40.392 40.800 -0.280 0.000 0.903 63 D HN 0.757 nan 8.370 nan 0.000 0.508 64 Y N -1.619 118.739 120.300 0.097 0.000 2.441 64 Y HA 0.114 4.664 4.550 0.000 0.000 0.288 64 Y C 1.902 178.004 175.900 0.337 0.000 1.118 64 Y CA -0.270 57.899 58.100 0.115 0.000 1.215 64 Y CB -0.447 37.888 38.460 -0.208 0.000 1.118 64 Y HN -0.114 nan 8.280 nan 0.000 0.547 65 F N 0.443 120.627 119.950 0.390 0.000 2.031 65 F HA -0.307 4.220 4.527 0.000 0.000 0.295 65 F C 2.291 178.168 175.800 0.130 0.000 1.133 65 F CA 1.702 59.833 58.000 0.217 0.000 1.188 65 F CB -0.309 38.751 39.000 0.101 0.000 0.974 65 F HN -0.020 nan 8.300 nan 0.000 0.473 66 M N 0.282 120.145 119.600 0.438 0.000 2.110 66 M HA -0.289 4.191 4.480 0.000 0.000 0.257 66 M C 2.552 178.953 176.300 0.168 0.000 1.071 66 M CA 2.039 57.507 55.300 0.281 0.000 1.096 66 M CB -1.254 31.462 32.600 0.193 0.000 1.300 66 M HN 0.230 nan 8.290 nan 0.000 0.411 67 S N -0.553 115.227 115.700 0.133 0.000 2.390 67 S HA -0.289 4.181 4.470 0.000 0.000 0.234 67 S C 1.870 176.526 174.600 0.093 0.000 1.063 67 S CA 1.899 60.160 58.200 0.102 0.000 1.108 67 S CB -0.618 62.620 63.200 0.064 0.000 0.975 67 S HN 0.606 nan 8.310 nan 0.000 0.442 68 A N 1.365 124.196 122.820 0.019 0.000 1.825 68 A HA -0.042 4.278 4.320 0.000 0.000 0.214 68 A C 2.165 179.770 177.584 0.034 0.000 1.206 68 A CA 1.791 53.788 52.037 -0.066 0.000 0.609 68 A CB -1.061 17.785 19.000 -0.257 0.000 0.851 68 A HN 0.594 nan 8.150 nan 0.000 0.445 69 M N 0.842 120.388 119.600 -0.090 0.000 2.471 69 M HA -0.282 4.198 4.480 0.000 0.000 0.260 69 M C 1.589 177.963 176.300 0.123 0.000 1.065 69 M CA 2.717 58.017 55.300 -0.001 0.000 1.075 69 M CB -0.702 31.960 32.600 0.103 0.000 1.258 69 M HN 0.683 nan 8.290 nan 0.000 0.457 70 N N 0.358 119.159 118.700 0.168 0.000 2.567 70 N HA -0.133 4.607 4.740 0.000 0.000 0.195 70 N C 0.877 176.560 175.510 0.288 0.000 1.242 70 N CA 0.690 53.846 53.050 0.177 0.000 0.884 70 N CB -0.945 37.649 38.487 0.178 0.000 1.007 70 N HN 0.639 nan 8.380 nan 0.000 0.450 71 F N 0.188 120.220 119.950 0.137 0.000 2.453 71 F HA 0.256 4.783 4.527 0.000 0.000 0.284 71 F C 1.503 177.404 175.800 0.168 0.000 1.065 71 F CA -0.174 57.955 58.000 0.215 0.000 1.411 71 F CB 0.057 39.123 39.000 0.110 0.000 1.131 71 F HN -0.115 nan 8.300 nan 0.000 0.582 72 L N 1.604 123.001 121.223 0.292 0.000 2.651 72 L HA -0.167 4.173 4.340 0.000 0.000 0.236 72 L C 1.996 178.799 176.870 -0.112 0.000 1.173 72 L CA 1.148 56.044 54.840 0.093 0.000 0.843 72 L CB -1.558 40.575 42.059 0.124 0.000 0.964 72 L HN 0.424 nan 8.230 nan 0.000 0.454 73 Q N -0.848 118.832 119.800 -0.200 0.000 2.172 73 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 73 Q C 1.296 176.949 176.000 -0.578 0.000 0.964 73 Q CA 1.372 56.926 55.803 -0.416 0.000 0.855 73 Q CB -0.134 28.252 28.738 -0.588 0.000 0.918 73 Q HN 0.630 nan 8.270 nan 0.000 0.444 74 Y N -0.918 119.202 120.300 -0.300 0.000 2.584 74 Y HA 0.480 5.030 4.550 0.000 0.000 0.254 74 Y C 1.053 176.680 175.900 -0.455 0.000 1.177 74 Y CA -0.523 57.387 58.100 -0.317 0.000 1.216 74 Y CB 0.529 38.808 38.460 -0.302 0.000 1.172 74 Y HN -0.121 nan 8.280 nan 0.000 0.529 75 G N 0.341 108.901 108.800 -0.400 0.000 2.379 75 G HA2 0.280 4.240 3.960 0.000 0.000 0.327 75 G HA3 0.280 4.240 3.960 0.000 0.000 0.327 75 G C -0.113 174.760 174.900 -0.045 0.000 1.145 75 G CA -0.511 44.334 45.100 -0.425 0.000 0.905 75 G HN 0.053 nan 8.290 nan 0.000 0.466 76 N N 0.741 119.474 118.700 0.056 0.000 2.324 76 N HA 0.029 4.769 4.740 0.000 0.000 0.192 76 N C 0.082 175.667 175.510 0.124 0.000 1.046 76 N CA 0.579 53.675 53.050 0.076 0.000 0.898 76 N CB 0.064 38.590 38.487 0.065 0.000 1.079 76 N HN 0.697 nan 8.380 nan 0.000 0.456 77 D N 0.262 120.760 120.400 0.162 0.000 2.481 77 D HA 0.439 5.079 4.640 0.000 0.000 0.244 77 D C -1.062 175.318 176.300 0.134 0.000 1.057 77 D CA -0.596 53.481 54.000 0.129 0.000 0.848 77 D CB 2.165 43.015 40.800 0.083 0.000 1.388 77 D HN 0.016 nan 8.370 nan 0.000 0.475 78 L N 1.626 122.872 121.223 0.038 0.000 2.410 78 L HA 0.526 4.866 4.340 0.000 0.000 0.270 78 L C -1.105 175.704 176.870 -0.101 0.000 0.983 78 L CA -0.456 54.314 54.840 -0.116 0.000 0.822 78 L CB 1.653 43.586 42.059 -0.209 0.000 1.285 78 L HN 0.320 nan 8.230 nan 0.000 0.409 79 R N 4.822 125.258 120.500 -0.107 0.000 2.338 79 R HA 0.689 5.029 4.340 0.000 0.000 0.317 79 R C -0.709 175.580 176.300 -0.019 0.000 0.968 79 R CA -0.603 55.498 56.100 0.001 0.000 0.849 79 R CB 1.609 32.002 30.300 0.156 0.000 1.128 79 R HN 0.554 nan 8.270 nan 0.000 0.448 80 V N -0.337 119.535 119.914 -0.071 0.000 3.019 80 V HA 0.792 4.912 4.120 0.000 0.000 0.317 80 V C -0.581 175.435 176.094 -0.129 0.000 1.094 80 V CA -0.761 61.441 62.300 -0.164 0.000 1.000 80 V CB 2.580 34.108 31.823 -0.490 0.000 1.060 80 V HN 0.354 nan 8.190 nan 0.000 0.443 81 V N 3.116 122.899 119.914 -0.218 0.000 2.567 81 V HA 0.494 4.614 4.120 0.000 0.000 0.298 81 V C -0.064 175.774 176.094 -0.426 0.000 1.047 81 V CA -0.566 61.515 62.300 -0.364 0.000 0.880 81 V CB 1.487 32.986 31.823 -0.540 0.000 1.009 81 V HN 1.075 nan 8.190 nan 0.000 0.429 82 R N 3.511 123.814 120.500 -0.329 0.000 2.347 82 R HA 0.605 4.945 4.340 0.000 0.000 0.304 82 R C 0.117 175.964 176.300 -0.754 0.000 1.072 82 R CA -0.045 55.857 56.100 -0.330 0.000 0.980 82 R CB 1.049 31.323 30.300 -0.044 0.000 0.986 82 R HN 0.842 nan 8.270 nan 0.000 0.448 83 A N 5.003 127.373 122.820 -0.750 0.000 2.302 83 A HA 0.363 4.683 4.320 0.000 0.000 0.295 83 A C -0.502 176.773 177.584 -0.515 0.000 1.235 83 A CA -0.515 51.059 52.037 -0.771 0.000 0.876 83 A CB 0.994 19.664 19.000 -0.550 0.000 1.133 83 A HN 0.527 nan 8.150 nan 0.000 0.533 84 V N 2.389 122.038 119.914 -0.441 0.000 2.881 84 V HA 0.287 4.407 4.120 0.000 0.000 0.316 84 V C -0.218 175.904 176.094 0.046 0.000 1.070 84 V CA -0.569 61.654 62.300 -0.129 0.000 0.976 84 V CB 2.180 33.974 31.823 -0.048 0.000 1.038 84 V HN 1.039 nan 8.190 nan 0.000 0.446 85 D N 1.694 122.110 120.400 0.025 0.000 2.308 85 D HA 0.261 4.901 4.640 0.000 0.000 0.251 85 D C 0.905 177.245 176.300 0.067 0.000 1.127 85 D CA -0.044 53.986 54.000 0.049 0.000 0.876 85 D CB 1.033 41.842 40.800 0.016 0.000 1.176 85 D HN 0.377 nan 8.370 nan 0.000 0.446 86 R N 1.964 122.508 120.500 0.073 0.000 2.200 86 R HA 0.019 4.359 4.340 0.000 0.000 0.208 86 R C 0.649 176.947 176.300 -0.003 0.000 1.033 86 R CA 0.601 56.721 56.100 0.033 0.000 1.000 86 R CB 0.330 30.611 30.300 -0.030 0.000 0.906 86 R HN 0.560 nan 8.270 nan 0.000 0.462 87 D N -1.024 119.377 120.400 0.001 0.000 2.289 87 D HA -0.048 4.592 4.640 0.000 0.000 0.207 87 D C 1.041 177.336 176.300 -0.008 0.000 0.966 87 D CA 1.371 55.366 54.000 -0.008 0.000 0.868 87 D CB 0.664 41.462 40.800 -0.004 0.000 0.943 87 D HN 0.314 nan 8.370 nan 0.000 0.514 88 T N -3.003 111.549 114.554 -0.004 0.000 3.328 88 T HA 0.495 4.845 4.350 0.000 0.000 0.305 88 T C 0.366 175.062 174.700 -0.006 0.000 0.939 88 T CA -0.505 61.592 62.100 -0.005 0.000 0.950 88 T CB 0.398 69.265 68.868 -0.002 0.000 1.182 88 T HN 0.028 nan 8.240 nan 0.000 0.545 89 A N 1.809 124.624 122.820 -0.007 0.000 2.322 89 A HA 0.766 5.086 4.320 0.000 0.000 0.269 89 A C -0.199 177.371 177.584 -0.024 0.000 1.094 89 A CA -0.434 51.596 52.037 -0.012 0.000 0.807 89 A CB 0.550 19.544 19.000 -0.012 0.000 1.047 89 A HN 0.251 nan 8.150 nan 0.000 0.487 90 K N 1.331 121.719 120.400 -0.021 0.000 2.501 90 K HA 0.291 4.611 4.320 0.000 0.000 0.252 90 K C -1.538 175.046 176.600 -0.026 0.000 0.934 90 K CA -0.491 55.778 56.287 -0.029 0.000 0.797 90 K CB 1.770 34.263 32.500 -0.011 0.000 1.270 90 K HN 0.759 nan 8.250 nan 0.000 0.431 91 N N 0.349 119.013 118.700 -0.060 0.000 2.444 91 N HA 0.189 4.929 4.740 0.000 0.000 0.271 91 N C -0.594 174.911 175.510 -0.008 0.000 1.069 91 N CA -0.049 52.969 53.050 -0.054 0.000 0.965 91 N CB 0.813 39.224 38.487 -0.126 0.000 1.092 91 N HN 0.341 nan 8.380 nan 0.000 0.476 92 S N 0.946 116.674 115.700 0.048 0.000 2.554 92 S HA 0.201 4.671 4.470 0.000 0.000 0.290 92 S C 0.369 174.995 174.600 0.043 0.000 1.309 92 S CA -0.374 57.862 58.200 0.060 0.000 1.047 92 S CB 0.164 63.422 63.200 0.098 0.000 0.828 92 S HN 0.690 nan 8.310 nan 0.000 0.509 93 S N 0.963 116.691 115.700 0.047 0.000 2.656 93 S HA 0.620 5.090 4.470 0.000 0.000 0.273 93 S C -3.013 171.610 174.600 0.039 0.000 1.168 93 S CA -1.356 56.881 58.200 0.062 0.000 0.817 93 S CB 1.509 64.782 63.200 0.122 0.000 1.146 93 S HN 0.327 nan 8.310 nan 0.000 0.475 94 P HA 0.350 nan 4.420 nan 0.000 0.240 94 P C 1.073 178.343 177.300 -0.050 0.000 1.190 94 P CA 0.029 63.114 63.100 -0.024 0.000 0.781 94 P CB -0.125 31.523 31.700 -0.087 0.000 0.931 95 I N 0.376 120.924 120.570 -0.037 0.000 2.315 95 I HA -0.125 4.045 4.170 0.000 0.000 0.248 95 I C 1.943 177.983 176.117 -0.128 0.000 1.117 95 I CA 1.028 62.271 61.300 -0.095 0.000 1.404 95 I CB -0.734 37.256 38.000 -0.016 0.000 1.071 95 I HN -0.138 nan 8.210 nan 0.000 0.419 96 A N -0.106 122.683 122.820 -0.053 0.000 2.281 96 A HA 0.364 4.684 4.320 0.000 0.000 0.231 96 A C 1.837 179.388 177.584 -0.056 0.000 1.317 96 A CA 0.885 52.893 52.037 -0.048 0.000 0.959 96 A CB -1.211 17.786 19.000 -0.005 0.000 0.900 96 A HN 0.452 nan 8.150 nan 0.000 0.497 97 G N -1.129 107.617 108.800 -0.090 0.000 2.692 97 G HA2 0.050 4.010 3.960 0.000 0.000 0.201 97 G HA3 0.050 4.010 3.960 0.000 0.000 0.201 97 G C 0.622 175.447 174.900 -0.124 0.000 1.063 97 G CA -0.250 44.808 45.100 -0.070 0.000 0.790 97 G HN 0.393 nan 8.290 nan 0.000 0.599 98 N N 0.210 118.767 118.700 -0.239 0.000 2.202 98 N HA 0.072 4.812 4.740 0.000 0.000 0.228 98 N C -0.480 174.891 175.510 -0.230 0.000 1.340 98 N CA 0.396 53.239 53.050 -0.345 0.000 0.865 98 N CB 0.732 38.627 38.487 -0.988 0.000 1.062 98 N HN 0.266 nan 8.380 nan 0.000 0.452 99 I N -0.083 120.415 120.570 -0.121 0.000 2.512 99 I HA 0.117 4.287 4.170 0.000 0.000 0.287 99 I C -0.393 175.842 176.117 0.197 0.000 1.069 99 I CA -0.664 60.640 61.300 0.006 0.000 1.056 99 I CB 1.171 39.178 38.000 0.012 0.000 1.229 99 I HN 0.286 nan 8.210 nan 0.000 0.429 100 E N 6.861 127.126 120.200 0.108 0.000 2.696 100 E HA -0.049 4.301 4.350 0.000 0.000 0.270 100 E C -1.501 175.239 176.600 0.232 0.000 0.958 100 E CA 1.156 57.635 56.400 0.131 0.000 0.964 100 E CB 0.268 29.988 29.700 0.034 0.000 0.948 100 E HN 0.577 nan 8.360 nan 0.000 0.472 101 Y N -2.162 118.185 120.300 0.079 0.000 2.521 101 Y HA 0.388 4.938 4.550 0.000 0.000 0.326 101 Y C -1.460 174.434 175.900 -0.010 0.000 1.176 101 Y CA -0.920 57.200 58.100 0.033 0.000 1.079 101 Y CB 1.017 39.504 38.460 0.046 0.000 1.341 101 Y HN 0.192 nan 8.280 nan 0.000 0.456 102 T N 4.771 119.395 114.554 0.116 0.000 2.949 102 T HA 0.419 4.769 4.350 0.000 0.000 0.300 102 T C -0.400 174.359 174.700 0.098 0.000 0.988 102 T CA -0.568 61.535 62.100 0.005 0.000 0.993 102 T CB 1.158 70.008 68.868 -0.029 0.000 0.984 102 T HN 0.731 nan 8.240 nan 0.000 0.442 103 I N 3.068 123.697 120.570 0.099 0.000 2.624 103 I HA -0.014 4.156 4.170 0.000 0.000 0.307 103 I C 1.594 177.727 176.117 0.027 0.000 1.191 103 I CA 0.005 61.346 61.300 0.069 0.000 1.708 103 I CB -0.167 37.865 38.000 0.053 0.000 1.521 103 I HN 0.701 nan 8.210 nan 0.000 0.805 104 S N 2.751 118.469 115.700 0.030 0.000 2.387 104 S HA -0.118 4.352 4.470 0.000 0.000 0.230 104 S C 0.885 175.495 174.600 0.017 0.000 1.035 104 S CA 1.387 59.599 58.200 0.021 0.000 1.014 104 S CB -0.028 63.188 63.200 0.026 0.000 0.836 104 S HN 0.675 nan 8.310 nan 0.000 0.466 105 T N 2.492 117.056 114.554 0.016 0.000 3.066 105 T HA 0.352 4.702 4.350 0.000 0.000 0.318 105 T C -3.039 171.668 174.700 0.012 0.000 0.979 105 T CA -1.205 60.906 62.100 0.019 0.000 1.025 105 T CB 1.898 70.783 68.868 0.029 0.000 1.002 105 T HN -0.111 nan 8.240 nan 0.000 0.453 106 P HA 0.230 nan 4.420 nan 0.000 0.264 106 P C 0.761 178.092 177.300 0.052 0.000 1.193 106 P CA 0.124 63.227 63.100 0.005 0.000 0.763 106 P CB 0.507 32.218 31.700 0.018 0.000 0.810 107 G N 2.276 111.119 108.800 0.071 0.000 2.468 107 G HA2 0.443 4.403 3.960 0.000 0.000 0.264 107 G HA3 0.443 4.403 3.960 0.000 0.000 0.264 107 G C -0.346 174.723 174.900 0.282 0.000 1.460 107 G CA -0.130 45.164 45.100 0.324 0.000 1.060 107 G HN 0.626 nan 8.290 nan 0.000 0.543 108 S N -2.586 113.291 115.700 0.296 0.000 2.618 108 S HA 0.417 4.887 4.470 0.000 0.000 0.277 108 S C 0.082 174.711 174.600 0.047 0.000 1.138 108 S CA -0.236 58.052 58.200 0.146 0.000 0.844 108 S CB 1.813 65.051 63.200 0.063 0.000 1.127 108 S HN 0.700 nan 8.310 nan 0.000 0.474 109 N N -0.492 118.223 118.700 0.025 0.000 2.681 109 N HA -0.169 4.571 4.740 0.000 0.000 0.250 109 N C -0.850 174.595 175.510 -0.108 0.000 1.133 109 N CA 1.179 54.199 53.050 -0.049 0.000 0.732 109 N CB -1.726 36.701 38.487 -0.100 0.000 1.107 109 N HN 0.705 nan 8.380 nan 0.000 0.559 110 Y N 0.091 120.395 120.300 0.007 0.000 2.289 110 Y HA 0.553 5.103 4.550 0.000 0.000 0.332 110 Y C 1.171 177.075 175.900 0.007 0.000 1.324 110 Y CA 0.381 58.484 58.100 0.006 0.000 1.478 110 Y CB 0.733 39.197 38.460 0.006 0.000 1.378 110 Y HN 0.153 nan 8.280 nan 0.000 0.558 111 A N -0.431 122.506 122.820 0.195 0.000 2.507 111 A HA 0.557 4.877 4.320 0.000 0.000 0.284 111 A C 0.139 177.777 177.584 0.091 0.000 1.281 111 A CA -0.521 51.579 52.037 0.105 0.000 0.744 111 A CB 0.306 19.343 19.000 0.063 0.000 1.332 111 A HN 0.468 nan 8.150 nan 0.000 0.454 112 V N -0.090 119.859 119.914 0.059 0.000 2.871 112 V HA 0.137 4.257 4.120 0.000 0.000 0.256 112 V C 1.569 177.684 176.094 0.034 0.000 1.082 112 V CA 1.981 64.307 62.300 0.044 0.000 1.105 112 V CB 0.041 31.887 31.823 0.037 0.000 0.713 112 V HN 1.081 nan 8.190 nan 0.000 0.473 113 G N -0.597 108.223 108.800 0.034 0.000 4.432 113 G HA2 0.184 4.144 3.960 0.000 0.000 0.294 113 G HA3 0.184 4.144 3.960 0.000 0.000 0.294 113 G C -0.539 174.379 174.900 0.029 0.000 1.141 113 G CA -0.334 44.780 45.100 0.023 0.000 0.895 113 G HN 0.263 nan 8.290 nan 0.000 0.548 114 D N 1.589 122.016 120.400 0.045 0.000 2.351 114 D HA 0.204 4.844 4.640 0.000 0.000 0.251 114 D C 0.451 176.773 176.300 0.037 0.000 1.137 114 D CA 0.389 54.425 54.000 0.060 0.000 0.879 114 D CB 1.489 42.363 40.800 0.123 0.000 1.181 114 D HN 0.142 nan 8.370 nan 0.000 0.448 115 K N 2.006 122.424 120.400 0.030 0.000 2.185 115 K HA 0.469 4.789 4.320 0.000 0.000 0.271 115 K C 0.178 176.785 176.600 0.012 0.000 1.013 115 K CA -0.473 55.822 56.287 0.014 0.000 0.943 115 K CB 1.398 33.905 32.500 0.012 0.000 0.998 115 K HN 0.342 nan 8.250 nan 0.000 0.468 116 I N 0.817 121.385 120.570 -0.005 0.000 2.603 116 I HA 0.262 4.432 4.170 0.000 0.000 0.300 116 I C -0.284 175.836 176.117 0.004 0.000 1.017 116 I CA -0.736 60.559 61.300 -0.010 0.000 1.098 116 I CB 2.333 40.306 38.000 -0.046 0.000 1.279 116 I HN 0.446 nan 8.210 nan 0.000 0.437 117 T N 4.072 118.637 114.554 0.018 0.000 2.879 117 T HA 0.417 4.767 4.350 0.000 0.000 0.290 117 T C -0.562 174.171 174.700 0.055 0.000 0.993 117 T CA -0.445 61.675 62.100 0.035 0.000 0.975 117 T CB 1.838 70.727 68.868 0.035 0.000 0.981 117 T HN 0.184 nan 8.240 nan 0.000 0.439 118 V N 4.589 124.551 119.914 0.080 0.000 2.370 118 V HA 0.445 4.565 4.120 0.000 0.000 0.279 118 V C 0.084 176.273 176.094 0.159 0.000 1.029 118 V CA -0.768 61.613 62.300 0.135 0.000 0.870 118 V CB 0.997 32.921 31.823 0.168 0.000 0.984 118 V HN 0.712 nan 8.190 nan 0.000 0.451 119 K N 3.544 124.030 120.400 0.144 0.000 2.156 119 K HA 0.519 4.839 4.320 0.000 0.000 0.254 119 K C -1.324 175.318 176.600 0.070 0.000 0.950 119 K CA -0.883 55.461 56.287 0.095 0.000 0.849 119 K CB 2.043 34.568 32.500 0.043 0.000 1.100 119 K HN 0.579 nan 8.250 nan 0.000 0.434 120 Y N 2.571 122.728 120.300 -0.238 0.000 2.491 120 Y HA 0.164 4.714 4.550 0.000 0.000 0.334 120 Y C -0.539 175.149 175.900 -0.354 0.000 0.969 120 Y CA -1.534 56.227 58.100 -0.565 0.000 1.241 120 Y CB -0.087 37.891 38.460 -0.804 0.000 1.105 120 Y HN 0.398 nan 8.280 nan 0.000 0.503 121 V N 4.703 124.445 119.914 -0.287 0.000 5.981 121 V HA -0.294 3.826 4.120 0.000 0.000 0.233 121 V C 0.835 176.810 176.094 -0.198 0.000 0.653 121 V CA 1.187 63.309 62.300 -0.295 0.000 0.677 121 V CB -2.460 29.067 31.823 -0.493 0.000 0.632 121 V HN 0.954 nan 8.190 nan 0.000 0.464 122 S N -0.240 115.397 115.700 -0.106 0.000 3.521 122 S HA -0.207 4.263 4.470 0.000 0.000 0.362 122 S C 0.124 174.683 174.600 -0.069 0.000 1.044 122 S CA 1.507 59.666 58.200 -0.068 0.000 1.091 122 S CB -0.599 62.563 63.200 -0.063 0.000 0.908 122 S HN 1.057 nan 8.310 nan 0.000 0.473 123 D N 0.869 121.227 120.400 -0.070 0.000 2.863 123 D HA 0.332 4.972 4.640 0.000 0.000 0.245 123 D C -1.099 175.202 176.300 0.002 0.000 1.211 123 D CA -0.563 53.407 54.000 -0.049 0.000 0.888 123 D CB 1.295 42.039 40.800 -0.094 0.000 1.483 123 D HN -0.044 nan 8.370 nan 0.000 0.533 124 D N 3.518 123.929 120.400 0.017 0.000 2.417 124 D HA 0.113 4.753 4.640 0.000 0.000 0.250 124 D C 1.184 177.525 176.300 0.068 0.000 1.166 124 D CA -0.104 53.922 54.000 0.043 0.000 0.881 124 D CB 1.252 42.071 40.800 0.032 0.000 1.164 124 D HN 0.312 nan 8.370 nan 0.000 0.467 125 I N 0.619 121.252 120.570 0.104 0.000 3.345 125 I HA 0.099 4.269 4.170 0.000 0.000 0.258 125 I C 0.672 176.853 176.117 0.105 0.000 1.134 125 I CA 0.361 61.741 61.300 0.134 0.000 1.457 125 I CB -0.311 37.831 38.000 0.236 0.000 1.425 125 I HN 0.266 nan 8.210 nan 0.000 0.461 126 E N 1.439 121.702 120.200 0.105 0.000 2.222 126 E HA 0.375 4.725 4.350 0.000 0.000 0.267 126 E C -0.075 176.555 176.600 0.050 0.000 0.884 126 E CA -0.164 56.277 56.400 0.069 0.000 0.764 126 E CB 1.428 31.168 29.700 0.067 0.000 1.169 126 E HN 0.221 nan 8.360 nan 0.000 0.413 127 T N 0.851 115.423 114.554 0.030 0.000 3.399 127 T HA 0.301 4.651 4.350 0.000 0.000 0.305 127 T C -0.034 174.670 174.700 0.007 0.000 0.983 127 T CA -0.488 61.624 62.100 0.021 0.000 0.967 127 T CB 0.071 68.951 68.868 0.021 0.000 1.186 127 T HN 0.280 nan 8.240 nan 0.000 0.504 128 E N 1.167 121.367 120.200 -0.000 0.000 2.583 128 E HA 0.334 4.684 4.350 0.000 0.000 0.213 128 E C 1.182 177.768 176.600 -0.023 0.000 0.989 128 E CA -0.182 56.209 56.400 -0.014 0.000 0.991 128 E CB 0.680 30.366 29.700 -0.023 0.000 1.040 128 E HN 0.699 nan 8.360 nan 0.000 0.481 129 G N 1.977 110.765 108.800 -0.020 0.000 2.699 129 G HA2 0.264 4.224 3.960 0.000 0.000 0.246 129 G HA3 0.264 4.224 3.960 0.000 0.000 0.246 129 G C -0.182 174.699 174.900 -0.032 0.000 1.219 129 G CA -0.167 44.912 45.100 -0.034 0.000 0.866 129 G HN 0.090 nan 8.290 nan 0.000 0.572 130 K N 0.165 120.539 120.400 -0.043 0.000 2.584 130 K HA 0.243 4.563 4.320 0.000 0.000 0.260 130 K C -0.788 175.788 176.600 -0.040 0.000 0.949 130 K CA -0.949 55.320 56.287 -0.030 0.000 0.888 130 K CB 0.880 33.371 32.500 -0.013 0.000 1.330 130 K HN 0.356 nan 8.250 nan 0.000 0.432 131 I N 2.571 123.115 120.570 -0.043 0.000 2.948 131 I HA -0.158 4.012 4.170 0.000 0.000 0.303 131 I C 1.045 177.156 176.117 -0.010 0.000 1.224 131 I CA 1.006 62.278 61.300 -0.047 0.000 1.442 131 I CB 0.511 38.488 38.000 -0.039 0.000 1.328 131 I HN 1.023 nan 8.210 nan 0.000 0.578 132 T N 0.455 115.007 114.554 -0.002 0.000 3.041 132 T HA 0.228 4.578 4.350 0.000 0.000 0.276 132 T C 0.111 174.829 174.700 0.031 0.000 0.948 132 T CA -0.402 61.714 62.100 0.025 0.000 0.885 132 T CB 0.302 69.197 68.868 0.046 0.000 1.175 132 T HN 0.678 nan 8.240 nan 0.000 0.529 133 E N 1.374 121.587 120.200 0.021 0.000 2.313 133 E HA 0.494 4.844 4.350 0.000 0.000 0.280 133 E C -1.186 175.427 176.600 0.021 0.000 0.898 133 E CA -0.724 55.691 56.400 0.026 0.000 0.803 133 E CB 2.404 32.119 29.700 0.026 0.000 1.286 133 E HN 0.280 nan 8.360 nan 0.000 0.401 134 V N 0.791 120.723 119.914 0.031 0.000 3.103 134 V HA 0.650 4.770 4.120 0.000 0.000 0.318 134 V C 0.027 176.143 176.094 0.036 0.000 1.114 134 V CA -0.677 61.646 62.300 0.038 0.000 1.020 134 V CB 1.645 33.505 31.823 0.062 0.000 1.085 134 V HN 0.756 nan 8.190 nan 0.000 0.446 135 D N 1.309 121.732 120.400 0.038 0.000 2.481 135 D HA 0.524 5.164 4.640 0.000 0.000 0.283 135 D C 1.172 177.492 176.300 0.034 0.000 1.192 135 D CA 0.139 54.158 54.000 0.032 0.000 1.100 135 D CB 0.545 41.362 40.800 0.027 0.000 1.166 135 D HN 0.752 nan 8.370 nan 0.000 0.584 136 A N -0.918 121.919 122.820 0.029 0.000 2.067 136 A HA -0.038 4.282 4.320 0.000 0.000 0.217 136 A C 1.105 178.706 177.584 0.028 0.000 1.156 136 A CA 1.150 53.203 52.037 0.026 0.000 0.683 136 A CB -0.421 18.592 19.000 0.020 0.000 0.808 136 A HN 0.437 nan 8.150 nan 0.000 0.455 137 D N -1.528 118.893 120.400 0.034 0.000 2.369 137 D HA 0.280 4.920 4.640 0.000 0.000 0.211 137 D C 1.299 177.631 176.300 0.054 0.000 1.077 137 D CA 0.962 54.983 54.000 0.036 0.000 0.842 137 D CB 0.288 41.109 40.800 0.035 0.000 0.947 137 D HN 0.535 nan 8.370 nan 0.000 0.509 138 G N 1.306 110.147 108.800 0.069 0.000 2.157 138 G HA2 -0.312 3.648 3.960 0.000 0.000 0.248 138 G HA3 -0.312 3.648 3.960 0.000 0.000 0.248 138 G C 0.217 175.213 174.900 0.160 0.000 0.979 138 G CA -0.259 44.909 45.100 0.114 0.000 0.650 138 G HN 0.299 nan 8.290 nan 0.000 0.529 139 K N 0.691 121.154 120.400 0.105 0.000 2.447 139 K HA 0.305 4.625 4.320 0.000 0.000 0.281 139 K C 1.049 177.677 176.600 0.048 0.000 1.031 139 K CA -0.031 56.307 56.287 0.085 0.000 1.019 139 K CB 0.549 33.080 32.500 0.053 0.000 0.918 139 K HN 0.380 nan 8.250 nan 0.000 0.476 140 I N 4.699 125.266 120.570 -0.004 0.000 2.505 140 I HA -0.074 4.096 4.170 0.000 0.000 0.287 140 I C 1.202 177.303 176.117 -0.027 0.000 1.104 140 I CA 0.149 61.410 61.300 -0.066 0.000 1.387 140 I CB 0.391 38.266 38.000 -0.208 0.000 1.404 140 I HN 0.527 nan 8.210 nan 0.000 0.528 141 K N 5.149 125.544 120.400 -0.008 0.000 2.313 141 K HA 0.217 4.537 4.320 0.000 0.000 0.197 141 K C 0.425 177.035 176.600 0.016 0.000 1.061 141 K CA 0.572 56.861 56.287 0.004 0.000 0.980 141 K CB 0.549 33.054 32.500 0.007 0.000 0.888 141 K HN 0.515 nan 8.250 nan 0.000 0.502 142 K N 0.975 121.385 120.400 0.016 0.000 2.542 142 K HA 0.327 4.647 4.320 0.000 0.000 0.259 142 K C -1.282 175.317 176.600 -0.002 0.000 0.932 142 K CA -0.516 55.796 56.287 0.042 0.000 0.820 142 K CB 1.636 34.156 32.500 0.034 0.000 1.345 142 K HN 0.035 nan 8.250 nan 0.000 0.432 143 I N -0.370 120.173 120.570 -0.045 0.000 3.206 143 I HA 0.618 4.788 4.170 0.000 0.000 0.313 143 I C -1.470 174.573 176.117 -0.124 0.000 1.103 143 I CA -0.890 60.317 61.300 -0.156 0.000 0.985 143 I CB 2.445 40.246 38.000 -0.332 0.000 1.240 143 I HN 0.561 nan 8.210 nan 0.000 0.464 144 N N 2.928 121.574 118.700 -0.091 0.000 2.571 144 N HA 0.439 5.179 4.740 0.000 0.000 0.286 144 N C -1.844 173.652 175.510 -0.024 0.000 1.138 144 N CA -0.358 52.701 53.050 0.015 0.000 0.859 144 N CB 1.911 40.472 38.487 0.123 0.000 1.414 144 N HN 0.648 nan 8.380 nan 0.000 0.529 145 I N 3.932 124.487 120.570 -0.025 0.000 2.312 145 I HA 0.350 4.520 4.170 0.000 0.000 0.290 145 I C -2.087 174.032 176.117 0.003 0.000 1.008 145 I CA -2.006 59.278 61.300 -0.027 0.000 1.226 145 I CB 1.578 39.551 38.000 -0.045 0.000 1.371 145 I HN 0.207 nan 8.210 nan 0.000 0.468 146 P HA 0.101 nan 4.420 nan 0.000 0.271 146 P C 0.571 177.861 177.300 -0.017 0.000 1.216 146 P CA -0.178 62.906 63.100 -0.027 0.000 0.776 146 P CB 0.665 32.336 31.700 -0.048 0.000 0.881 147 T N -1.633 112.909 114.554 -0.020 0.000 3.044 147 T HA 0.310 4.660 4.350 0.000 0.000 0.260 147 T C 1.519 176.209 174.700 -0.017 0.000 1.019 147 T CA 0.336 62.421 62.100 -0.025 0.000 0.921 147 T CB -0.306 68.539 68.868 -0.039 0.000 1.053 147 T HN 0.224 nan 8.240 nan 0.000 0.533 148 A N 3.192 126.004 122.820 -0.013 0.000 1.859 148 A HA -0.158 4.162 4.320 0.000 0.000 0.217 148 A C 2.347 179.930 177.584 -0.001 0.000 1.198 148 A CA 1.861 53.892 52.037 -0.009 0.000 0.629 148 A CB -0.619 18.373 19.000 -0.012 0.000 0.830 148 A HN 0.558 nan 8.150 nan 0.000 0.446 149 K N -0.296 120.110 120.400 0.011 0.000 2.057 149 K HA -0.052 4.268 4.320 0.000 0.000 0.206 149 K C 1.916 178.547 176.600 0.052 0.000 1.050 149 K CA 1.592 57.900 56.287 0.034 0.000 0.935 149 K CB -0.438 32.091 32.500 0.047 0.000 0.715 149 K HN 0.753 nan 8.250 nan 0.000 0.439 150 I N 0.490 121.081 120.570 0.035 0.000 2.233 150 I HA -0.165 4.005 4.170 0.000 0.000 0.243 150 I C 2.561 178.633 176.117 -0.075 0.000 1.093 150 I CA 1.092 62.398 61.300 0.011 0.000 1.380 150 I CB -0.930 37.029 38.000 -0.068 0.000 1.067 150 I HN 0.078 nan 8.210 nan 0.000 0.413 151 I N 1.180 121.718 120.570 -0.054 0.000 2.454 151 I HA -0.136 4.034 4.170 0.000 0.000 0.254 151 I C 2.679 178.773 176.117 -0.038 0.000 1.156 151 I CA 1.485 62.789 61.300 0.007 0.000 1.433 151 I CB -0.466 37.588 38.000 0.090 0.000 1.082 151 I HN 0.149 nan 8.210 nan 0.000 0.432 152 A N 2.010 124.815 122.820 -0.024 0.000 1.828 152 A HA -0.251 4.069 4.320 0.000 0.000 0.215 152 A C 2.362 179.962 177.584 0.026 0.000 1.203 152 A CA 2.323 54.348 52.037 -0.020 0.000 0.614 152 A CB -0.890 18.112 19.000 0.004 0.000 0.844 152 A HN 0.457 nan 8.150 nan 0.000 0.445 153 K N 0.064 120.521 120.400 0.094 0.000 2.127 153 K HA -0.150 4.170 4.320 0.000 0.000 0.208 153 K C 1.910 178.625 176.600 0.193 0.000 1.047 153 K CA 2.020 58.412 56.287 0.175 0.000 0.927 153 K CB -0.590 32.084 32.500 0.290 0.000 0.716 153 K HN 0.400 nan 8.250 nan 0.000 0.450 154 A N 0.522 123.428 122.820 0.143 0.000 1.873 154 A HA -0.145 4.175 4.320 0.000 0.000 0.215 154 A C 2.012 179.665 177.584 0.115 0.000 1.186 154 A CA 1.790 53.896 52.037 0.116 0.000 0.616 154 A CB -0.469 18.447 19.000 -0.140 0.000 0.823 154 A HN 0.360 nan 8.150 nan 0.000 0.442 155 K N -0.443 119.965 120.400 0.013 0.000 2.063 155 K HA -0.209 4.112 4.320 0.000 0.000 0.208 155 K C 2.058 178.659 176.600 0.002 0.000 1.048 155 K CA 1.599 57.837 56.287 -0.082 0.000 0.928 155 K CB -0.139 32.195 32.500 -0.276 0.000 0.713 155 K HN 0.735 nan 8.250 nan 0.000 0.442 156 E N 1.054 121.272 120.200 0.031 0.000 2.333 156 E HA -0.128 4.222 4.350 0.000 0.000 0.198 156 E C 0.661 177.315 176.600 0.090 0.000 1.007 156 E CA 1.118 57.551 56.400 0.054 0.000 0.845 156 E CB 0.327 30.068 29.700 0.067 0.000 0.766 156 E HN 0.191 nan 8.360 nan 0.000 0.507 157 V N -3.620 116.369 119.914 0.124 0.000 2.925 157 V HA 0.525 4.645 4.120 0.000 0.000 0.361 157 V C 0.841 177.027 176.094 0.152 0.000 1.361 157 V CA 0.015 62.408 62.300 0.156 0.000 1.184 157 V CB 0.048 32.015 31.823 0.239 0.000 1.245 157 V HN 0.198 nan 8.190 nan 0.000 0.575 158 G N 1.133 110.006 108.800 0.122 0.000 2.270 158 G HA2 -0.316 3.644 3.960 0.000 0.000 0.268 158 G HA3 -0.316 3.644 3.960 0.000 0.000 0.268 158 G C 0.309 175.292 174.900 0.138 0.000 0.982 158 G CA 0.794 45.964 45.100 0.117 0.000 0.628 158 G HN 0.710 nan 8.290 nan 0.000 0.544 159 E N -0.186 120.116 120.200 0.170 0.000 2.368 159 E HA 0.395 4.745 4.350 0.000 0.000 0.283 159 E C -0.599 176.059 176.600 0.095 0.000 1.476 159 E CA -0.377 56.122 56.400 0.165 0.000 1.786 159 E CB 0.084 29.971 29.700 0.312 0.000 1.518 159 E HN 0.567 nan 8.360 nan 0.000 0.456 160 Y N 0.580 120.858 120.300 -0.037 0.000 2.373 160 Y HA 0.320 4.870 4.550 0.000 0.000 0.336 160 Y C -2.265 173.599 175.900 -0.059 0.000 0.979 160 Y CA -2.223 55.825 58.100 -0.087 0.000 1.080 160 Y CB 1.809 40.222 38.460 -0.077 0.000 1.190 160 Y HN -0.002 nan 8.280 nan 0.000 0.446 161 P HA 0.109 nan 4.420 nan 0.000 0.266 161 P C 1.029 178.112 177.300 -0.362 0.000 1.381 161 P CA 0.443 63.083 63.100 -0.768 0.000 0.940 161 P CB 0.342 31.512 31.700 -0.885 0.000 1.435 162 T N -0.351 114.082 114.554 -0.201 0.000 2.493 162 T HA -0.262 4.088 4.350 0.000 0.000 0.256 162 T C 1.259 175.888 174.700 -0.118 0.000 1.195 162 T CA 1.051 63.087 62.100 -0.106 0.000 1.183 162 T CB -1.132 67.724 68.868 -0.021 0.000 0.863 162 T HN 0.045 nan 8.240 nan 0.000 0.418 163 L N -0.270 120.883 121.223 -0.116 0.000 7.692 163 L HA -0.195 4.145 4.340 0.000 0.000 0.063 163 L C 1.878 178.819 176.870 0.120 0.000 1.303 163 L CA 1.099 55.827 54.840 -0.186 0.000 1.475 163 L CB -1.741 40.029 42.059 -0.483 0.000 2.877 163 L HN 0.906 nan 8.230 nan 0.000 1.176 164 G N -1.550 107.350 108.800 0.167 0.000 3.329 164 G HA2 -0.404 3.556 3.960 0.000 0.000 0.220 164 G HA3 -0.404 3.556 3.960 0.000 0.000 0.220 164 G C 0.903 175.956 174.900 0.255 0.000 1.358 164 G CA 1.486 46.699 45.100 0.189 0.000 0.856 164 G HN 0.845 nan 8.290 nan 0.000 0.551 165 S N 0.845 116.704 115.700 0.266 0.000 2.345 165 S HA -0.020 4.450 4.470 0.000 0.000 0.219 165 S C 1.843 176.538 174.600 0.159 0.000 1.031 165 S CA 1.819 60.126 58.200 0.179 0.000 0.984 165 S CB -0.251 63.038 63.200 0.147 0.000 0.874 165 S HN 0.630 nan 8.310 nan 0.000 0.451 166 N N -0.497 118.304 118.700 0.167 0.000 2.236 166 N HA 0.111 4.851 4.740 0.000 0.000 0.196 166 N C -1.042 174.450 175.510 -0.029 0.000 1.114 166 N CA 0.020 53.094 53.050 0.039 0.000 0.859 166 N CB 0.055 38.567 38.487 0.041 0.000 0.982 166 N HN 0.402 nan 8.380 nan 0.000 0.493 167 W N 2.204 123.591 121.300 0.145 0.000 2.338 167 W HA 0.368 5.028 4.660 0.000 0.000 0.307 167 W C 0.559 177.124 176.519 0.077 0.000 1.167 167 W CA -0.364 57.043 57.345 0.103 0.000 1.208 167 W CB 0.973 30.448 29.460 0.025 0.000 1.228 167 W HN -0.165 nan 8.180 nan 0.000 0.499 168 T N 0.007 114.716 114.554 0.260 0.000 2.896 168 T HA 0.889 5.239 4.350 0.000 0.000 0.297 168 T C -0.939 173.846 174.700 0.142 0.000 1.108 168 T CA -1.146 61.051 62.100 0.162 0.000 1.004 168 T CB 1.990 70.916 68.868 0.097 0.000 1.159 168 T HN 0.583 nan 8.240 nan 0.000 0.499 169 A N 1.760 124.640 122.820 0.099 0.000 2.381 169 A HA 0.771 5.091 4.320 0.000 0.000 0.299 169 A C -0.376 177.235 177.584 0.045 0.000 1.049 169 A CA -0.885 51.194 52.037 0.069 0.000 0.715 169 A CB 1.071 20.101 19.000 0.051 0.000 1.222 169 A HN 1.069 nan 8.150 nan 0.000 0.428 170 E N 3.066 123.289 120.200 0.039 0.000 2.339 170 E HA 0.747 5.097 4.350 0.000 0.000 0.262 170 E C -0.787 175.831 176.600 0.031 0.000 0.934 170 E CA -0.906 55.516 56.400 0.036 0.000 0.802 170 E CB 1.183 30.908 29.700 0.041 0.000 1.275 170 E HN 0.397 nan 8.360 nan 0.000 0.427 171 I N 0.582 121.182 120.570 0.049 0.000 3.223 171 I HA 0.166 4.336 4.170 0.000 0.000 0.317 171 I C 0.996 177.154 176.117 0.068 0.000 1.050 171 I CA -0.763 60.576 61.300 0.066 0.000 1.069 171 I CB 1.194 39.283 38.000 0.150 0.000 1.406 171 I HN 0.602 nan 8.210 nan 0.000 0.596 172 S N 1.121 116.867 115.700 0.076 0.000 2.569 172 S HA 0.029 4.499 4.470 0.000 0.000 0.274 172 S C 0.337 174.969 174.600 0.053 0.000 1.353 172 S CA -0.287 57.947 58.200 0.056 0.000 1.023 172 S CB 0.194 63.428 63.200 0.056 0.000 0.876 172 S HN 0.677 nan 8.310 nan 0.000 0.540 173 S N 2.194 117.914 115.700 0.034 0.000 2.217 173 S HA 0.590 5.060 4.470 0.000 0.000 0.168 173 S C -0.464 174.145 174.600 0.014 0.000 1.526 173 S CA -0.544 57.671 58.200 0.025 0.000 1.150 173 S CB -0.183 63.029 63.200 0.021 0.000 1.158 173 S HN 0.731 nan 8.310 nan 0.000 0.473 174 S N 0.807 116.513 115.700 0.011 0.000 2.638 174 S HA 0.789 5.259 4.470 0.000 0.000 0.274 174 S C -0.091 174.516 174.600 0.012 0.000 1.157 174 S CA -0.587 57.623 58.200 0.018 0.000 0.826 174 S CB 0.845 64.049 63.200 0.006 0.000 1.139 174 S HN 0.991 nan 8.310 nan 0.000 0.474 175 S N 0.898 116.616 115.700 0.029 0.000 2.606 175 S HA 0.278 4.748 4.470 0.000 0.000 0.257 175 S C 1.167 175.728 174.600 -0.065 0.000 1.327 175 S CA 0.156 58.365 58.200 0.015 0.000 0.984 175 S CB 0.011 63.272 63.200 0.103 0.000 0.941 175 S HN 0.791 nan 8.310 nan 0.000 0.576 176 S N 1.016 116.673 115.700 -0.070 0.000 2.365 176 S HA 0.102 4.572 4.470 0.000 0.000 0.225 176 S C 1.169 175.654 174.600 -0.191 0.000 1.039 176 S CA 1.116 59.257 58.200 -0.098 0.000 1.033 176 S CB -1.003 62.157 63.200 -0.067 0.000 0.887 176 S HN 1.074 nan 8.310 nan 0.000 0.447 177 G N 0.357 108.938 108.800 -0.364 0.000 2.509 177 G HA2 0.679 4.639 3.960 0.000 0.000 0.328 177 G HA3 0.679 4.639 3.960 0.000 0.000 0.328 177 G C -0.389 173.906 174.900 -1.008 0.000 1.194 177 G CA -0.910 43.840 45.100 -0.584 0.000 0.967 177 G HN 0.359 nan 8.290 nan 0.000 0.488 178 L N -2.162 118.667 121.223 -0.656 0.000 2.422 178 L HA 0.783 5.123 4.340 0.000 0.000 0.263 178 L C 1.331 178.247 176.870 0.076 0.000 1.110 178 L CA -0.313 54.345 54.840 -0.303 0.000 1.065 178 L CB 1.093 43.072 42.059 -0.134 0.000 1.701 178 L HN 1.552 nan 8.230 nan 0.000 0.548 179 A N -1.127 121.780 122.820 0.146 0.000 3.661 179 A HA -0.141 4.179 4.320 0.000 0.000 0.269 179 A C 0.738 178.432 177.584 0.184 0.000 1.056 179 A CA 0.892 53.027 52.037 0.163 0.000 1.159 179 A CB -2.575 16.497 19.000 0.120 0.000 1.105 179 A HN 1.790 nan 8.150 nan 0.000 0.907 180 A N -0.875 122.100 122.820 0.259 0.000 2.287 180 A HA 0.652 4.973 4.320 0.000 0.000 0.273 180 A C 0.185 177.788 177.584 0.032 0.000 1.091 180 A CA 0.498 52.575 52.037 0.066 0.000 0.817 180 A CB 0.965 19.824 19.000 -0.235 0.000 1.069 180 A HN 1.444 nan 8.150 nan 0.000 0.492 181 V N 2.401 122.313 119.914 -0.004 0.000 2.568 181 V HA 0.242 4.362 4.120 0.000 0.000 0.276 181 V C -0.754 175.346 176.094 0.010 0.000 1.002 181 V CA 0.055 62.363 62.300 0.013 0.000 0.879 181 V CB 0.750 32.590 31.823 0.028 0.000 1.040 181 V HN 0.699 nan 8.190 nan 0.000 0.457 182 I N 3.076 123.650 120.570 0.008 0.000 2.385 182 I HA 0.532 4.702 4.170 0.000 0.000 0.294 182 I C 0.311 176.466 176.117 0.064 0.000 0.988 182 I CA -0.028 61.292 61.300 0.034 0.000 1.265 182 I CB 1.855 39.850 38.000 -0.010 0.000 1.388 182 I HN 0.415 nan 8.210 nan 0.000 0.480 183 T N 7.042 121.654 114.554 0.097 0.000 2.809 183 T HA 0.506 4.856 4.350 0.000 0.000 0.284 183 T C -0.236 174.537 174.700 0.120 0.000 0.992 183 T CA -0.500 61.656 62.100 0.093 0.000 0.957 183 T CB 0.929 69.839 68.868 0.069 0.000 0.942 183 T HN 0.278 nan 8.240 nan 0.000 0.439 184 L N 3.123 124.416 121.223 0.117 0.000 2.276 184 L HA 0.606 4.946 4.340 0.000 0.000 0.286 184 L C 1.163 178.083 176.870 0.083 0.000 1.061 184 L CA -0.411 54.501 54.840 0.120 0.000 0.807 184 L CB 1.016 43.153 42.059 0.129 0.000 1.177 184 L HN 0.777 nan 8.230 nan 0.000 0.429 185 G N 3.279 112.114 108.800 0.059 0.000 3.075 185 G HA2 0.398 4.358 3.960 0.000 0.000 0.156 185 G HA3 0.398 4.358 3.960 0.000 0.000 0.156 185 G C -0.440 174.432 174.900 -0.048 0.000 1.403 185 G CA -0.532 44.576 45.100 0.013 0.000 1.033 185 G HN 0.539 nan 8.290 nan 0.000 0.589 186 K N -0.490 119.864 120.400 -0.077 0.000 2.177 186 K HA 0.478 4.798 4.320 0.000 0.000 0.238 186 K C -0.590 175.905 176.600 -0.175 0.000 1.015 186 K CA -0.843 55.350 56.287 -0.156 0.000 0.922 186 K CB 1.472 33.881 32.500 -0.152 0.000 1.127 186 K HN 0.064 nan 8.250 nan 0.000 0.469 187 I N 2.881 123.291 120.570 -0.267 0.000 2.436 187 I HA 0.062 4.232 4.170 0.000 0.000 0.289 187 I C 0.501 176.489 176.117 -0.215 0.000 1.083 187 I CA -0.234 60.916 61.300 -0.251 0.000 1.372 187 I CB -0.424 37.373 38.000 -0.338 0.000 1.408 187 I HN 0.477 nan 8.210 nan 0.000 0.516 188 I N 6.214 126.691 120.570 -0.155 0.000 2.587 188 I HA 0.030 4.200 4.170 0.000 0.000 0.284 188 I C 1.231 177.283 176.117 -0.110 0.000 1.134 188 I CA 0.074 61.301 61.300 -0.122 0.000 1.410 188 I CB -0.008 37.923 38.000 -0.116 0.000 1.392 188 I HN 0.607 nan 8.210 nan 0.000 0.545 189 T N -0.488 114.009 114.554 -0.095 0.000 3.023 189 T HA 0.052 4.402 4.350 0.000 0.000 0.253 189 T C 0.418 175.100 174.700 -0.030 0.000 1.038 189 T CA -0.300 61.764 62.100 -0.061 0.000 0.962 189 T CB -0.057 68.767 68.868 -0.073 0.000 1.018 189 T HN 0.558 nan 8.240 nan 0.000 0.521 190 D N 2.726 123.108 120.400 -0.029 0.000 2.365 190 D HA 0.219 4.859 4.640 0.000 0.000 0.237 190 D C 1.532 177.838 176.300 0.010 0.000 1.190 190 D CA -0.030 53.965 54.000 -0.009 0.000 0.867 190 D CB 1.433 42.229 40.800 -0.006 0.000 1.050 190 D HN 0.225 nan 8.370 nan 0.000 0.491 191 S N 2.994 118.704 115.700 0.016 0.000 2.420 191 S HA -0.104 4.366 4.470 0.000 0.000 0.237 191 S C 1.689 176.345 174.600 0.093 0.000 1.023 191 S CA 1.020 59.244 58.200 0.041 0.000 0.991 191 S CB -0.554 62.660 63.200 0.023 0.000 0.792 191 S HN 0.931 nan 8.310 nan 0.000 0.488 192 G N 0.332 109.165 108.800 0.054 0.000 2.160 192 G HA2 -0.156 3.804 3.960 0.000 0.000 0.244 192 G HA3 -0.156 3.804 3.960 0.000 0.000 0.244 192 G C -0.326 174.553 174.900 -0.035 0.000 1.022 192 G CA 0.239 45.392 45.100 0.089 0.000 0.741 192 G HN 1.089 nan 8.290 nan 0.000 0.508 193 I N -0.769 119.702 120.570 -0.164 0.000 2.753 193 I HA 0.688 4.858 4.170 0.000 0.000 0.291 193 I C -1.380 174.591 176.117 -0.243 0.000 1.425 193 I CA -1.159 59.920 61.300 -0.368 0.000 1.039 193 I CB 1.780 39.330 38.000 -0.749 0.000 1.349 193 I HN 0.254 nan 8.210 nan 0.000 0.430 194 L N 7.779 128.862 121.223 -0.234 0.000 2.439 194 L HA 0.621 4.961 4.340 0.000 0.000 0.270 194 L C -1.749 174.998 176.870 -0.205 0.000 0.972 194 L CA -0.629 54.105 54.840 -0.177 0.000 0.836 194 L CB 1.464 43.456 42.059 -0.112 0.000 1.255 194 L HN 0.547 nan 8.230 nan 0.000 0.404 195 L N 5.195 126.282 121.223 -0.226 0.000 2.272 195 L HA 0.648 4.988 4.340 0.000 0.000 0.289 195 L C 0.371 177.139 176.870 -0.170 0.000 1.032 195 L CA -0.109 54.572 54.840 -0.266 0.000 0.810 195 L CB 1.384 43.197 42.059 -0.409 0.000 1.205 195 L HN 0.793 nan 8.230 nan 0.000 0.422 196 A N 3.225 125.972 122.820 -0.122 0.000 2.336 196 A HA 0.427 4.747 4.320 0.000 0.000 0.212 196 A C 0.321 177.894 177.584 -0.018 0.000 2.317 196 A CA -0.131 51.898 52.037 -0.014 0.000 1.564 196 A CB -0.070 18.959 19.000 0.048 0.000 1.096 196 A HN 0.612 nan 8.150 nan 0.000 0.441 197 E N -0.198 120.008 120.200 0.009 0.000 2.421 197 E HA 0.278 4.628 4.350 0.000 0.000 0.253 197 E C 0.668 177.244 176.600 -0.039 0.000 1.277 197 E CA -0.145 56.272 56.400 0.028 0.000 0.968 197 E CB 0.382 30.119 29.700 0.063 0.000 1.040 197 E HN 0.328 nan 8.360 nan 0.000 0.512 198 I N 1.057 121.620 120.570 -0.012 0.000 3.854 198 I HA -0.081 4.089 4.170 0.000 0.000 0.312 198 I C 1.760 177.875 176.117 -0.003 0.000 1.273 198 I CA 0.541 61.827 61.300 -0.023 0.000 1.298 198 I CB -0.986 37.024 38.000 0.017 0.000 1.071 198 I HN 0.593 nan 8.210 nan 0.000 0.428 199 E N 1.402 121.602 120.200 0.000 0.000 2.160 199 E HA -0.231 4.119 4.350 0.000 0.000 0.195 199 E C 0.768 177.360 176.600 -0.013 0.000 0.991 199 E CA 1.351 57.750 56.400 -0.002 0.000 0.810 199 E CB -0.413 29.281 29.700 -0.010 0.000 0.742 199 E HN 0.416 nan 8.360 nan 0.000 0.466 200 N N 0.977 119.657 118.700 -0.034 0.000 2.254 200 N HA 0.189 4.929 4.740 0.000 0.000 0.190 200 N C 1.323 176.790 175.510 -0.073 0.000 1.107 200 N CA 0.758 53.777 53.050 -0.051 0.000 0.869 200 N CB 0.276 38.721 38.487 -0.071 0.000 0.983 200 N HN 0.289 nan 8.380 nan 0.000 0.487 201 A N 2.439 125.206 122.820 -0.088 0.000 2.714 201 A HA -0.326 3.994 4.320 0.000 0.000 0.243 201 A C 1.770 179.289 177.584 -0.107 0.000 1.409 201 A CA 2.684 54.625 52.037 -0.161 0.000 1.062 201 A CB -1.101 17.906 19.000 0.011 0.000 0.547 201 A HN 0.480 nan 8.150 nan 0.000 0.459 202 E N 0.447 120.716 120.200 0.115 0.000 2.516 202 E HA 0.376 4.726 4.350 0.000 0.000 0.199 202 E C 1.339 177.990 176.600 0.086 0.000 1.069 202 E CA 1.184 57.698 56.400 0.190 0.000 0.876 202 E CB -0.815 29.041 29.700 0.261 0.000 0.843 202 E HN 0.664 nan 8.360 nan 0.000 0.530 203 A N 0.908 123.747 122.820 0.031 0.000 2.066 203 A HA 0.276 4.596 4.320 0.000 0.000 0.218 203 A C 2.324 179.902 177.584 -0.011 0.000 1.157 203 A CA 1.174 53.221 52.037 0.017 0.000 0.670 203 A CB -0.384 18.617 19.000 0.002 0.000 0.804 203 A HN 0.394 nan 8.150 nan 0.000 0.453 204 A N -1.192 121.591 122.820 -0.062 0.000 2.030 204 A HA 0.168 4.488 4.320 0.000 0.000 0.215 204 A C 1.899 179.400 177.584 -0.139 0.000 1.164 204 A CA 0.934 52.899 52.037 -0.119 0.000 0.697 204 A CB -0.282 18.601 19.000 -0.195 0.000 0.827 204 A HN 0.361 nan 8.150 nan 0.000 0.457 205 M N 0.229 119.788 119.600 -0.068 0.000 2.630 205 M HA 0.012 4.492 4.480 0.000 0.000 0.254 205 M C 0.103 176.546 176.300 0.238 0.000 1.092 205 M CA 1.045 56.380 55.300 0.058 0.000 1.087 205 M CB -0.873 31.826 32.600 0.165 0.000 1.453 205 M HN 0.225 nan 8.290 nan 0.000 0.509 206 T N 0.286 114.929 114.554 0.149 0.000 3.624 206 T HA 0.498 4.848 4.350 0.000 0.000 0.244 206 T C -0.101 174.666 174.700 0.111 0.000 1.063 206 T CA -0.276 61.911 62.100 0.145 0.000 1.252 206 T CB 0.308 69.240 68.868 0.108 0.000 1.021 206 T HN 0.207 nan 8.240 nan 0.000 0.590 207 A N 1.320 124.225 122.820 0.143 0.000 2.292 207 A HA 0.667 4.987 4.320 0.000 0.000 0.319 207 A C 1.737 179.387 177.584 0.109 0.000 1.206 207 A CA -0.703 51.394 52.037 0.099 0.000 0.835 207 A CB 0.502 19.549 19.000 0.077 0.000 1.164 207 A HN 0.486 nan 8.150 nan 0.000 0.505 208 V N 0.615 120.566 119.914 0.061 0.000 2.277 208 V HA -0.316 3.804 4.120 0.000 0.000 0.253 208 V C 1.538 177.657 176.094 0.041 0.000 1.067 208 V CA 2.583 64.907 62.300 0.039 0.000 1.047 208 V CB -1.072 30.763 31.823 0.020 0.000 0.649 208 V HN 0.821 nan 8.190 nan 0.000 0.447 209 D N -0.496 119.938 120.400 0.057 0.000 2.104 209 D HA -0.155 4.485 4.640 0.000 0.000 0.194 209 D C 1.913 178.275 176.300 0.102 0.000 0.994 209 D CA 2.031 56.067 54.000 0.059 0.000 0.830 209 D CB -0.227 40.608 40.800 0.057 0.000 0.959 209 D HN 0.577 nan 8.370 nan 0.000 0.452 210 F N 2.183 122.123 119.950 -0.016 0.000 2.031 210 F HA -0.167 4.360 4.527 0.000 0.000 0.295 210 F C 2.482 178.274 175.800 -0.015 0.000 1.133 210 F CA 1.340 59.330 58.000 -0.016 0.000 1.188 210 F CB -0.501 38.487 39.000 -0.021 0.000 0.974 210 F HN -0.199 nan 8.300 nan 0.000 0.473 211 Q N 0.531 120.303 119.800 -0.048 0.000 2.308 211 Q HA -0.218 4.122 4.340 0.000 0.000 0.209 211 Q C 2.339 178.240 176.000 -0.165 0.000 0.985 211 Q CA 1.301 57.009 55.803 -0.158 0.000 0.881 211 Q CB -0.898 27.836 28.738 -0.008 0.000 0.917 211 Q HN 0.584 nan 8.270 nan 0.000 0.443 212 A N 1.591 124.346 122.820 -0.108 0.000 1.858 212 A HA -0.204 4.116 4.320 0.000 0.000 0.216 212 A C 1.832 179.329 177.584 -0.145 0.000 1.190 212 A CA 1.626 53.601 52.037 -0.103 0.000 0.617 212 A CB -0.697 18.262 19.000 -0.068 0.000 0.827 212 A HN 0.475 nan 8.150 nan 0.000 0.443 213 N N -0.128 118.487 118.700 -0.141 0.000 2.309 213 N HA -0.026 4.714 4.740 0.000 0.000 0.182 213 N C 1.578 177.030 175.510 -0.098 0.000 1.018 213 N CA 0.928 53.935 53.050 -0.071 0.000 0.876 213 N CB -0.235 38.294 38.487 0.070 0.000 0.972 213 N HN 0.431 nan 8.380 nan 0.000 0.434 214 L N 1.134 122.191 121.223 -0.276 0.000 2.191 214 L HA -0.156 4.184 4.340 0.000 0.000 0.212 214 L C 2.138 178.893 176.870 -0.192 0.000 1.103 214 L CA 1.213 55.874 54.840 -0.298 0.000 0.769 214 L CB -0.177 41.628 42.059 -0.424 0.000 0.908 214 L HN 0.128 nan 8.230 nan 0.000 0.438 215 K N 0.032 120.335 120.400 -0.162 0.000 2.044 215 K HA -0.121 4.199 4.320 0.000 0.000 0.204 215 K C 2.144 178.663 176.600 -0.134 0.000 1.045 215 K CA 0.701 56.914 56.287 -0.123 0.000 0.951 215 K CB -0.030 32.406 32.500 -0.107 0.000 0.738 215 K HN 0.037 nan 8.250 nan 0.000 0.443 216 K N 0.262 120.529 120.400 -0.222 0.000 2.074 216 K HA -0.179 4.141 4.320 0.000 0.000 0.209 216 K C 0.706 177.054 176.600 -0.419 0.000 1.048 216 K CA 1.637 57.676 56.287 -0.413 0.000 0.926 216 K CB 0.021 32.088 32.500 -0.722 0.000 0.713 216 K HN 0.170 nan 8.250 nan 0.000 0.444 217 Y N -0.176 120.128 120.300 0.006 0.000 2.658 217 Y HA 0.288 4.838 4.550 0.000 0.000 0.276 217 Y C 0.673 176.578 175.900 0.008 0.000 1.167 217 Y CA -0.162 57.977 58.100 0.064 0.000 1.230 217 Y CB 0.698 39.188 38.460 0.050 0.000 1.144 217 Y HN 0.187 nan 8.280 nan 0.000 0.529 218 G N 2.299 111.126 108.800 0.046 0.000 2.396 218 G HA2 -0.282 3.678 3.960 0.000 0.000 0.288 218 G HA3 -0.282 3.678 3.960 0.000 0.000 0.288 218 G C 0.040 174.863 174.900 -0.128 0.000 0.926 218 G CA 0.991 46.088 45.100 -0.004 0.000 1.211 218 G HN 0.592 nan 8.290 nan 0.000 0.496 219 I N -3.356 117.038 120.570 -0.293 0.000 3.145 219 I HA 0.817 4.987 4.170 0.000 0.000 0.313 219 I C -2.672 172.996 176.117 -0.748 0.000 1.122 219 I CA -3.539 57.376 61.300 -0.642 0.000 0.987 219 I CB 2.173 39.863 38.000 -0.517 0.000 1.236 219 I HN -0.103 nan 8.210 nan 0.000 0.453 220 P HA 0.257 nan 4.420 nan 0.000 0.278 220 P C -0.066 176.869 177.300 -0.609 0.000 1.266 220 P CA -0.331 62.125 63.100 -1.073 0.000 0.807 220 P CB 0.745 31.263 31.700 -1.970 0.000 1.094 221 G N 0.225 108.818 108.800 -0.346 0.000 3.209 221 G HA2 0.392 4.352 3.960 0.000 0.000 0.274 221 G HA3 0.392 4.352 3.960 0.000 0.000 0.274 221 G C -0.681 174.199 174.900 -0.034 0.000 0.850 221 G CA -0.145 44.898 45.100 -0.094 0.000 1.907 221 G HN 0.289 nan 8.290 nan 0.000 0.591 222 V N 2.284 122.127 119.914 -0.118 0.000 2.378 222 V HA 0.574 4.694 4.120 0.000 0.000 0.288 222 V C 0.167 176.248 176.094 -0.021 0.000 1.016 222 V CA -0.779 61.464 62.300 -0.094 0.000 0.840 222 V CB 1.199 32.929 31.823 -0.155 0.000 0.994 222 V HN 0.512 nan 8.190 nan 0.000 0.431 223 V N 2.034 121.944 119.914 -0.007 0.000 3.001 223 V HA 1.015 5.135 4.120 0.000 0.000 0.314 223 V C 0.312 176.401 176.094 -0.007 0.000 1.099 223 V CA -0.982 61.322 62.300 0.007 0.000 0.989 223 V CB 1.854 33.665 31.823 -0.019 0.000 1.040 223 V HN 1.042 nan 8.190 nan 0.000 0.434 224 A N 1.634 124.464 122.820 0.017 0.000 2.498 224 A HA 0.456 4.776 4.320 0.000 0.000 0.239 224 A C 0.810 178.335 177.584 -0.098 0.000 1.068 224 A CA 0.290 52.353 52.037 0.043 0.000 0.766 224 A CB 0.193 19.282 19.000 0.149 0.000 1.003 224 A HN 1.544 nan 8.150 nan 0.000 0.497 225 L N 1.570 122.671 121.223 -0.204 0.000 2.217 225 L HA 0.115 4.455 4.340 0.000 0.000 0.211 225 L C -0.336 176.099 176.870 -0.726 0.000 1.107 225 L CA 1.494 56.033 54.840 -0.501 0.000 0.783 225 L CB -0.327 41.314 42.059 -0.697 0.000 0.919 225 L HN 0.619 nan 8.230 nan 0.000 0.442 226 Y N -0.340 119.625 120.300 -0.559 0.000 2.409 226 Y HA 0.527 5.077 4.550 0.000 0.000 0.343 226 Y C -2.201 173.291 175.900 -0.680 0.000 0.973 226 Y CA -4.084 53.478 58.100 -0.896 0.000 1.064 226 Y CB 0.438 37.776 38.460 -1.871 0.000 1.207 226 Y HN -0.114 nan 8.280 nan 0.000 0.452 227 P HA 0.312 nan 4.420 nan 0.000 0.265 227 P C -0.124 177.163 177.300 -0.021 0.000 1.187 227 P CA 0.506 63.537 63.100 -0.115 0.000 0.766 227 P CB 0.591 32.234 31.700 -0.095 0.000 0.820 228 G N 2.081 110.953 108.800 0.120 0.000 2.306 228 G HA2 0.009 3.969 3.960 0.000 0.000 0.340 228 G HA3 0.009 3.969 3.960 0.000 0.000 0.340 228 G C 0.092 175.158 174.900 0.276 0.000 1.630 228 G CA -0.660 44.600 45.100 0.267 0.000 0.937 228 G HN 0.304 nan 8.290 nan 0.000 0.693 229 E N 0.753 121.057 120.200 0.174 0.000 2.401 229 E HA 0.018 4.368 4.350 0.000 0.000 0.199 229 E C 2.475 179.134 176.600 0.099 0.000 1.023 229 E CA 0.508 56.976 56.400 0.113 0.000 0.859 229 E CB 0.102 29.842 29.700 0.066 0.000 0.780 229 E HN 0.498 nan 8.360 nan 0.000 0.523 230 L N -0.032 121.261 121.223 0.116 0.000 2.362 230 L HA -0.045 4.295 4.340 0.000 0.000 0.219 230 L C 2.116 178.939 176.870 -0.080 0.000 1.134 230 L CA 0.869 55.650 54.840 -0.099 0.000 0.807 230 L CB -0.260 41.545 42.059 -0.423 0.000 0.927 230 L HN 0.299 nan 8.230 nan 0.000 0.447 231 G N -1.154 107.786 108.800 0.233 0.000 2.572 231 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 231 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 231 G C 0.977 175.966 174.900 0.149 0.000 1.133 231 G CA 0.205 45.487 45.100 0.303 0.000 0.791 231 G HN 0.286 nan 8.290 nan 0.000 0.538 232 D N 0.670 121.128 120.400 0.098 0.000 2.309 232 D HA -0.030 4.610 4.640 0.000 0.000 0.212 232 D C 2.156 178.482 176.300 0.044 0.000 0.968 232 D CA 0.701 54.739 54.000 0.063 0.000 0.882 232 D CB 0.035 40.863 40.800 0.047 0.000 0.918 232 D HN 0.314 nan 8.370 nan 0.000 0.503 233 K N -0.184 120.233 120.400 0.029 0.000 2.459 233 K HA 0.136 4.456 4.320 0.000 0.000 0.193 233 K C 0.700 177.321 176.600 0.035 0.000 1.030 233 K CA 0.076 56.371 56.287 0.014 0.000 1.026 233 K CB 0.640 33.127 32.500 -0.022 0.000 0.809 233 K HN 0.150 nan 8.250 nan 0.000 0.504 234 I N 1.473 122.082 120.570 0.066 0.000 2.519 234 I HA 0.056 4.226 4.170 0.000 0.000 0.287 234 I C 0.138 176.294 176.117 0.065 0.000 1.047 234 I CA -0.037 61.312 61.300 0.081 0.000 1.381 234 I CB 0.897 38.977 38.000 0.133 0.000 1.417 234 I HN 0.071 nan 8.210 nan 0.000 0.540 235 E N 6.620 126.855 120.200 0.058 0.000 2.409 235 E HA 0.313 4.663 4.350 0.000 0.000 0.259 235 E C -1.406 175.237 176.600 0.070 0.000 0.932 235 E CA -0.750 55.686 56.400 0.060 0.000 0.809 235 E CB 1.296 31.027 29.700 0.051 0.000 1.341 235 E HN 0.366 nan 8.360 nan 0.000 0.405 236 I N 3.000 123.618 120.570 0.080 0.000 2.529 236 I HA 0.130 4.300 4.170 0.000 0.000 0.284 236 I C 0.536 176.729 176.117 0.126 0.000 1.082 236 I CA 0.225 61.584 61.300 0.099 0.000 1.406 236 I CB 0.929 38.979 38.000 0.082 0.000 1.405 236 I HN 0.435 nan 8.210 nan 0.000 0.548 237 E N 6.610 126.901 120.200 0.152 0.000 2.145 237 E HA 0.573 4.923 4.350 0.000 0.000 0.270 237 E C -1.311 175.425 176.600 0.227 0.000 0.906 237 E CA -0.515 55.992 56.400 0.178 0.000 0.761 237 E CB 0.971 30.767 29.700 0.161 0.000 1.116 237 E HN 0.492 nan 8.360 nan 0.000 0.408 238 I N 4.494 125.223 120.570 0.265 0.000 2.406 238 I HA 0.395 4.565 4.170 0.000 0.000 0.290 238 I C -0.851 175.460 176.117 0.324 0.000 0.999 238 I CA -1.046 60.460 61.300 0.342 0.000 1.124 238 I CB 1.861 40.120 38.000 0.432 0.000 1.289 238 I HN 0.275 nan 8.210 nan 0.000 0.441 239 V N 4.583 124.689 119.914 0.321 0.000 2.760 239 V HA 0.399 4.519 4.120 0.000 0.000 0.309 239 V C 0.043 176.290 176.094 0.255 0.000 1.077 239 V CA -0.557 61.899 62.300 0.261 0.000 0.910 239 V CB 2.269 34.220 31.823 0.214 0.000 1.008 239 V HN 0.898 nan 8.190 nan 0.000 0.424 240 S N 3.255 119.079 115.700 0.208 0.000 2.693 240 S HA 0.387 4.857 4.470 0.000 0.000 0.276 240 S C 0.980 175.497 174.600 -0.138 0.000 1.192 240 S CA -0.526 57.625 58.200 -0.082 0.000 0.994 240 S CB 1.299 64.475 63.200 -0.040 0.000 1.012 240 S HN 0.745 nan 8.310 nan 0.000 0.550 241 K N 0.073 120.290 120.400 -0.304 0.000 2.281 241 K HA -0.146 4.174 4.320 0.000 0.000 0.203 241 K C 1.857 178.431 176.600 -0.042 0.000 1.046 241 K CA 1.182 57.352 56.287 -0.194 0.000 0.938 241 K CB -0.754 31.600 32.500 -0.243 0.000 0.737 241 K HN 0.702 nan 8.250 nan 0.000 0.458 242 A N 1.660 124.455 122.820 -0.041 0.000 1.821 242 A HA -0.138 4.183 4.320 0.000 0.000 0.215 242 A C 1.261 178.869 177.584 0.040 0.000 1.214 242 A CA 1.831 53.871 52.037 0.005 0.000 0.608 242 A CB -0.629 18.378 19.000 0.013 0.000 0.862 242 A HN 0.379 nan 8.150 nan 0.000 0.448 243 D N -1.862 118.572 120.400 0.056 0.000 2.338 243 D HA 0.058 4.698 4.640 0.000 0.000 0.239 243 D C 0.990 177.340 176.300 0.083 0.000 1.095 243 D CA 0.263 54.296 54.000 0.055 0.000 0.888 243 D CB -0.145 40.685 40.800 0.050 0.000 0.899 243 D HN 0.586 nan 8.370 nan 0.000 0.525 244 Y N 1.047 121.328 120.300 -0.032 0.000 2.314 244 Y HA 0.099 4.649 4.550 0.000 0.000 0.294 244 Y C 2.181 178.067 175.900 -0.024 0.000 1.119 244 Y CA 0.931 59.010 58.100 -0.036 0.000 1.179 244 Y CB -0.117 38.293 38.460 -0.084 0.000 1.025 244 Y HN -0.000 nan 8.280 nan 0.000 0.541 245 A N 0.598 123.382 122.820 -0.060 0.000 1.873 245 A HA -0.150 4.170 4.320 0.000 0.000 0.215 245 A C 2.020 179.525 177.584 -0.132 0.000 1.186 245 A CA 1.609 53.569 52.037 -0.129 0.000 0.616 245 A CB -0.531 18.452 19.000 -0.028 0.000 0.823 245 A HN 0.419 nan 8.150 nan 0.000 0.442 246 K N 0.185 120.541 120.400 -0.072 0.000 2.611 246 K HA 0.027 4.347 4.320 0.000 0.000 0.193 246 K C 1.646 178.204 176.600 -0.071 0.000 1.026 246 K CA 0.282 56.535 56.287 -0.057 0.000 1.063 246 K CB -0.411 32.074 32.500 -0.026 0.000 0.839 246 K HN 0.501 nan 8.250 nan 0.000 0.505 247 G N 1.544 110.263 108.800 -0.135 0.000 2.626 247 G HA2 -0.364 3.596 3.960 0.000 0.000 0.224 247 G HA3 -0.364 3.596 3.960 0.000 0.000 0.224 247 G C 1.421 176.280 174.900 -0.068 0.000 1.095 247 G CA 1.373 46.396 45.100 -0.128 0.000 0.738 247 G HN 0.422 nan 8.290 nan 0.000 0.600 248 A N 0.086 122.862 122.820 -0.072 0.000 1.878 248 A HA 0.249 4.569 4.320 0.000 0.000 0.213 248 A C 2.689 180.258 177.584 -0.024 0.000 1.192 248 A CA 1.901 53.914 52.037 -0.040 0.000 0.619 248 A CB -0.249 18.724 19.000 -0.044 0.000 0.837 248 A HN 0.312 nan 8.150 nan 0.000 0.446 249 S N 0.452 116.136 115.700 -0.027 0.000 2.388 249 S HA 0.292 4.762 4.470 0.000 0.000 0.223 249 S C 1.318 175.910 174.600 -0.012 0.000 1.034 249 S CA 0.279 58.469 58.200 -0.018 0.000 0.963 249 S CB -0.600 62.588 63.200 -0.019 0.000 0.827 249 S HN 0.839 nan 8.310 nan 0.000 0.481 250 A N 2.130 124.943 122.820 -0.012 0.000 2.581 250 A HA 0.058 4.378 4.320 0.000 0.000 0.257 250 A C 0.062 177.646 177.584 -0.001 0.000 1.022 250 A CA 0.502 52.537 52.037 -0.004 0.000 0.812 250 A CB -0.630 18.373 19.000 0.005 0.000 0.918 250 A HN 0.527 nan 8.150 nan 0.000 0.516 251 L N 4.830 126.049 121.223 -0.007 0.000 2.389 251 L HA 0.171 4.511 4.340 0.000 0.000 0.265 251 L C -0.032 176.829 176.870 -0.015 0.000 1.167 251 L CA -0.396 54.438 54.840 -0.010 0.000 1.045 251 L CB -0.183 41.867 42.059 -0.015 0.000 1.351 251 L HN 0.619 nan 8.230 nan 0.000 0.419 252 L N 4.117 125.339 121.223 -0.002 0.000 2.578 252 L HA 0.028 4.368 4.340 0.000 0.000 0.279 252 L C -2.000 174.855 176.870 -0.025 0.000 1.227 252 L CA -1.279 53.559 54.840 -0.004 0.000 0.900 252 L CB -0.193 41.887 42.059 0.034 0.000 1.144 252 L HN 0.251 nan 8.230 nan 0.000 0.496 253 P HA 0.376 nan 4.420 nan 0.000 0.282 253 P C -0.723 176.492 177.300 -0.141 0.000 1.259 253 P CA -0.448 62.559 63.100 -0.154 0.000 0.826 253 P CB 1.074 32.601 31.700 -0.288 0.000 1.064 254 I N 1.846 122.298 120.570 -0.198 0.000 2.355 254 I HA 0.309 4.479 4.170 0.000 0.000 0.288 254 I C -0.416 175.608 176.117 -0.155 0.000 0.999 254 I CA -0.718 60.537 61.300 -0.075 0.000 1.163 254 I CB 0.591 38.577 38.000 -0.023 0.000 1.316 254 I HN 0.273 nan 8.210 nan 0.000 0.454 255 Y N 7.361 127.688 120.300 0.046 0.000 2.323 255 Y HA 0.338 4.888 4.550 0.000 0.000 0.331 255 Y C -1.724 174.186 175.900 0.017 0.000 1.092 255 Y CA -1.915 56.210 58.100 0.043 0.000 1.150 255 Y CB 0.823 39.334 38.460 0.084 0.000 1.200 255 Y HN 0.421 nan 8.280 nan 0.000 0.472 256 P HA 0.092 nan 4.420 nan 0.000 0.264 256 P C 1.444 178.747 177.300 0.005 0.000 1.259 256 P CA 0.522 63.670 63.100 0.080 0.000 0.841 256 P CB 0.594 32.304 31.700 0.017 0.000 1.232 257 G N 0.656 109.457 108.800 0.002 0.000 2.672 257 G HA2 0.108 4.068 3.960 0.000 0.000 0.218 257 G HA3 0.108 4.068 3.960 0.000 0.000 0.218 257 G C 0.815 175.689 174.900 -0.042 0.000 1.238 257 G CA 1.151 46.242 45.100 -0.016 0.000 0.791 257 G HN 0.628 nan 8.290 nan 0.000 0.606 258 G N -3.261 105.495 108.800 -0.075 0.000 2.325 258 G HA2 0.537 4.497 3.960 0.000 0.000 0.285 258 G HA3 0.537 4.497 3.960 0.000 0.000 0.285 258 G C 0.391 175.235 174.900 -0.093 0.000 1.303 258 G CA 0.358 45.397 45.100 -0.102 0.000 0.970 258 G HN 2.193 nan 8.290 nan 0.000 0.490 259 G N -1.985 106.765 108.800 -0.084 0.000 2.915 259 G HA2 0.452 4.412 3.960 0.000 0.000 0.337 259 G HA3 0.452 4.412 3.960 0.000 0.000 0.337 259 G C 0.421 175.275 174.900 -0.077 0.000 1.477 259 G CA 1.010 46.071 45.100 -0.065 0.000 0.916 259 G HN 2.805 nan 8.290 nan 0.000 0.550 260 T N -2.601 111.922 114.554 -0.053 0.000 2.773 260 T HA 0.854 5.204 4.350 0.000 0.000 0.278 260 T C -0.203 174.484 174.700 -0.022 0.000 1.011 260 T CA -0.115 61.958 62.100 -0.046 0.000 1.014 260 T CB 2.494 71.335 68.868 -0.045 0.000 1.293 260 T HN 1.449 nan 8.240 nan 0.000 0.554 261 R N -0.204 120.289 120.500 -0.011 0.000 2.647 261 R HA 0.550 4.890 4.340 0.000 0.000 0.260 261 R C -0.889 175.416 176.300 0.009 0.000 1.154 261 R CA -0.529 55.572 56.100 0.002 0.000 1.029 261 R CB 1.405 31.712 30.300 0.011 0.000 1.262 261 R HN 1.165 nan 8.270 nan 0.000 0.437 262 A N 2.931 125.755 122.820 0.008 0.000 2.584 262 A HA 0.093 4.413 4.320 0.000 0.000 0.239 262 A C 0.601 178.199 177.584 0.024 0.000 1.043 262 A CA 0.881 52.924 52.037 0.010 0.000 0.756 262 A CB 0.390 19.394 19.000 0.006 0.000 0.963 262 A HN 0.758 nan 8.150 nan 0.000 0.511 263 S N 0.672 116.389 115.700 0.028 0.000 2.598 263 S HA 0.303 4.773 4.470 0.000 0.000 0.256 263 S C 1.340 175.973 174.600 0.054 0.000 1.350 263 S CA 0.720 58.950 58.200 0.051 0.000 0.984 263 S CB 0.357 63.589 63.200 0.053 0.000 0.930 263 S HN 1.727 nan 8.310 nan 0.000 0.577 264 T N -1.631 112.975 114.554 0.087 0.000 3.131 264 T HA 0.401 4.751 4.350 0.000 0.000 0.283 264 T C 1.556 176.344 174.700 0.147 0.000 0.906 264 T CA 0.716 62.869 62.100 0.088 0.000 0.882 264 T CB -0.665 68.251 68.868 0.080 0.000 1.208 264 T HN 0.749 nan 8.240 nan 0.000 0.561 265 A N 3.035 125.984 122.820 0.215 0.000 1.863 265 A HA -0.212 4.108 4.320 0.000 0.000 0.218 265 A C 2.156 179.997 177.584 0.427 0.000 1.233 265 A CA 2.635 54.917 52.037 0.409 0.000 0.655 265 A CB -1.076 18.172 19.000 0.413 0.000 0.839 265 A HN 0.526 nan 8.150 nan 0.000 0.454 266 K N 0.162 120.606 120.400 0.075 0.000 2.360 266 K HA 0.073 4.393 4.320 0.000 0.000 0.201 266 K C 1.192 177.822 176.600 0.051 0.000 1.046 266 K CA 1.347 57.575 56.287 -0.099 0.000 0.945 266 K CB -0.453 31.766 32.500 -0.468 0.000 0.750 266 K HN 0.407 nan 8.250 nan 0.000 0.464 267 A N -0.332 122.530 122.820 0.070 0.000 2.462 267 A HA 0.302 4.622 4.320 0.000 0.000 0.261 267 A C 0.795 178.407 177.584 0.047 0.000 1.323 267 A CA -0.010 52.055 52.037 0.046 0.000 0.913 267 A CB 0.258 19.272 19.000 0.023 0.000 1.028 267 A HN 0.102 nan 8.150 nan 0.000 0.511 268 V N -2.284 117.678 119.914 0.079 0.000 3.157 268 V HA 0.256 4.376 4.120 0.000 0.000 0.253 268 V C -0.392 175.593 176.094 -0.182 0.000 1.637 268 V CA 0.117 62.372 62.300 -0.075 0.000 1.058 268 V CB -0.028 31.705 31.823 -0.150 0.000 0.917 268 V HN 0.376 nan 8.190 nan 0.000 0.417 269 F N 0.569 120.602 119.950 0.137 0.000 2.443 269 F HA 0.703 5.230 4.527 0.000 0.000 0.335 269 F C 1.305 177.210 175.800 0.176 0.000 1.104 269 F CA 0.289 58.387 58.000 0.164 0.000 1.013 269 F CB 1.756 40.882 39.000 0.210 0.000 1.136 269 F HN -0.006 nan 8.300 nan 0.000 0.470 270 G N 1.369 110.368 108.800 0.332 0.000 2.610 270 G HA2 -0.166 3.794 3.960 0.000 0.000 0.215 270 G HA3 -0.166 3.794 3.960 0.000 0.000 0.215 270 G C -0.266 174.830 174.900 0.328 0.000 1.243 270 G CA 0.113 45.377 45.100 0.273 0.000 0.847 270 G HN 0.507 nan 8.290 nan 0.000 0.560 271 Y N 3.460 123.871 120.300 0.185 0.000 2.783 271 Y HA 0.400 4.950 4.550 0.000 0.000 0.359 271 Y C 1.058 176.979 175.900 0.035 0.000 1.220 271 Y CA -0.622 57.546 58.100 0.114 0.000 1.649 271 Y CB -0.314 38.209 38.460 0.105 0.000 1.273 271 Y HN 0.187 nan 8.280 nan 0.000 0.506 272 G N 6.454 115.102 108.800 -0.253 0.000 2.616 272 G HA2 0.338 4.298 3.960 0.000 0.000 0.268 272 G HA3 0.338 4.298 3.960 0.000 0.000 0.268 272 G C -2.790 171.587 174.900 -0.873 0.000 1.213 272 G CA -1.717 42.972 45.100 -0.685 0.000 0.926 272 G HN 0.484 nan 8.290 nan 0.000 0.523 273 P HA 0.083 nan 4.420 nan 0.000 0.266 273 P C 0.391 177.386 177.300 -0.508 0.000 1.215 273 P CA -0.018 62.670 63.100 -0.687 0.000 0.763 273 P CB 1.104 32.408 31.700 -0.660 0.000 0.806 274 Q N 1.503 121.050 119.800 -0.422 0.000 1.940 274 Q HA 0.006 4.346 4.340 0.000 0.000 0.200 274 Q C 1.033 176.904 176.000 -0.215 0.000 0.977 274 Q CA 1.368 56.988 55.803 -0.305 0.000 0.841 274 Q CB -1.180 27.407 28.738 -0.251 0.000 0.901 274 Q HN 0.549 nan 8.270 nan 0.000 0.446 275 T N -0.601 113.843 114.554 -0.183 0.000 2.766 275 T HA 0.059 4.409 4.350 0.000 0.000 0.295 275 T C 0.290 174.874 174.700 -0.193 0.000 1.024 275 T CA -0.095 61.915 62.100 -0.149 0.000 1.018 275 T CB 0.448 69.249 68.868 -0.112 0.000 1.002 275 T HN 0.023 nan 8.240 nan 0.000 0.532 276 D N 0.214 120.521 120.400 -0.155 0.000 2.312 276 D HA 0.018 4.658 4.640 0.000 0.000 0.211 276 D C 1.545 177.703 176.300 -0.238 0.000 0.964 276 D CA 0.981 54.874 54.000 -0.177 0.000 0.877 276 D CB -0.081 40.660 40.800 -0.098 0.000 0.924 276 D HN 0.639 nan 8.370 nan 0.000 0.515 277 S N -0.685 114.908 115.700 -0.178 0.000 2.573 277 S HA 0.185 4.655 4.470 0.000 0.000 0.244 277 S C 0.357 174.867 174.600 -0.150 0.000 0.984 277 S CA -0.624 57.512 58.200 -0.107 0.000 1.001 277 S CB 0.086 63.277 63.200 -0.016 0.000 0.788 277 S HN 0.070 nan 8.310 nan 0.000 0.456 278 Q N 0.539 120.130 119.800 -0.348 0.000 2.306 278 Q HA 0.585 4.925 4.340 0.000 0.000 0.265 278 Q C -1.618 174.069 176.000 -0.522 0.000 1.022 278 Q CA -0.660 54.965 55.803 -0.296 0.000 0.853 278 Q CB 1.743 30.318 28.738 -0.271 0.000 1.327 278 Q HN 0.539 nan 8.270 nan 0.000 0.449 279 Y N -0.557 119.607 120.300 -0.228 0.000 2.512 279 Y HA 0.574 5.124 4.550 0.000 0.000 0.348 279 Y C -0.361 175.418 175.900 -0.202 0.000 0.990 279 Y CA -1.194 56.824 58.100 -0.136 0.000 1.033 279 Y CB 1.921 40.404 38.460 0.039 0.000 1.259 279 Y HN 0.656 nan 8.280 nan 0.000 0.461 280 A N 3.089 125.866 122.820 -0.073 0.000 2.309 280 A HA 0.695 5.015 4.320 0.000 0.000 0.290 280 A C -1.035 176.596 177.584 0.079 0.000 1.206 280 A CA -0.264 51.609 52.037 -0.274 0.000 0.850 280 A CB -0.333 18.378 19.000 -0.481 0.000 1.118 280 A HN 0.590 nan 8.150 nan 0.000 0.523 281 I N 2.875 123.537 120.570 0.152 0.000 2.406 281 I HA 0.406 4.576 4.170 0.000 0.000 0.290 281 I C -0.385 175.933 176.117 0.335 0.000 0.999 281 I CA 0.134 61.595 61.300 0.269 0.000 1.124 281 I CB 1.718 39.877 38.000 0.264 0.000 1.289 281 I HN 0.507 nan 8.210 nan 0.000 0.441 282 I N 6.802 127.539 120.570 0.279 0.000 2.448 282 I HA 0.331 4.501 4.170 0.000 0.000 0.281 282 I C -0.777 175.419 176.117 0.130 0.000 1.027 282 I CA -0.726 60.703 61.300 0.215 0.000 1.111 282 I CB 1.531 39.662 38.000 0.218 0.000 1.236 282 I HN 0.138 nan 8.210 nan 0.000 0.452 283 V N 7.105 127.068 119.914 0.082 0.000 2.465 283 V HA 0.441 4.561 4.120 0.000 0.000 0.279 283 V C 0.231 176.303 176.094 -0.037 0.000 1.045 283 V CA -0.336 61.982 62.300 0.031 0.000 0.938 283 V CB 1.444 33.273 31.823 0.010 0.000 0.986 283 V HN 0.646 nan 8.190 nan 0.000 0.467 284 R N 3.732 124.223 120.500 -0.015 0.000 2.621 284 R HA 0.636 4.976 4.340 0.000 0.000 0.292 284 R C -0.655 175.634 176.300 -0.018 0.000 0.969 284 R CA -0.837 55.247 56.100 -0.028 0.000 0.887 284 R CB 2.543 32.845 30.300 0.004 0.000 1.180 284 R HN 0.630 nan 8.270 nan 0.000 0.450 285 R N 2.589 123.071 120.500 -0.031 0.000 2.473 285 R HA 0.190 4.530 4.340 0.000 0.000 0.303 285 R C -0.846 175.451 176.300 -0.005 0.000 1.002 285 R CA -0.371 55.729 56.100 -0.001 0.000 0.884 285 R CB 0.598 30.915 30.300 0.028 0.000 1.173 285 R HN 0.681 nan 8.270 nan 0.000 0.464 286 N N 3.853 122.551 118.700 -0.002 0.000 2.783 286 N HA -0.168 4.572 4.740 0.000 0.000 0.247 286 N C -0.928 174.580 175.510 -0.004 0.000 1.089 286 N CA 1.568 54.616 53.050 -0.004 0.000 0.690 286 N CB -0.852 37.630 38.487 -0.007 0.000 0.991 286 N HN 0.957 nan 8.380 nan 0.000 0.552 287 D N -4.113 116.286 120.400 -0.002 0.000 2.837 287 D HA -0.204 4.436 4.640 0.000 0.000 0.195 287 D C 0.340 176.636 176.300 -0.007 0.000 1.033 287 D CA 1.727 55.726 54.000 -0.001 0.000 1.021 287 D CB -1.435 39.364 40.800 -0.000 0.000 1.101 287 D HN 0.753 nan 8.370 nan 0.000 0.431 288 A N 0.442 123.254 122.820 -0.014 0.000 2.366 288 A HA 0.525 4.845 4.320 0.000 0.000 0.272 288 A C 0.544 178.103 177.584 -0.042 0.000 1.135 288 A CA -0.337 51.686 52.037 -0.024 0.000 0.804 288 A CB 0.216 19.204 19.000 -0.020 0.000 1.064 288 A HN 0.112 nan 8.150 nan 0.000 0.499 289 I N 3.965 124.509 120.570 -0.044 0.000 2.268 289 I HA 0.024 4.194 4.170 0.000 0.000 0.298 289 I C 1.351 177.411 176.117 -0.095 0.000 1.185 289 I CA 0.365 61.630 61.300 -0.058 0.000 1.548 289 I CB -0.017 37.952 38.000 -0.052 0.000 1.492 289 I HN 0.445 nan 8.210 nan 0.000 0.711 290 V N 3.226 123.043 119.914 -0.161 0.000 2.469 290 V HA -0.182 3.938 4.120 0.000 0.000 0.251 290 V C 0.992 176.920 176.094 -0.277 0.000 1.064 290 V CA 1.655 63.778 62.300 -0.296 0.000 1.066 290 V CB -0.368 31.072 31.823 -0.639 0.000 0.667 290 V HN 0.878 nan 8.190 nan 0.000 0.461 291 Q N -0.765 118.924 119.800 -0.184 0.000 2.435 291 Q HA 0.489 4.829 4.340 0.000 0.000 0.282 291 Q C -1.310 174.695 176.000 0.008 0.000 1.020 291 Q CA -0.305 55.462 55.803 -0.059 0.000 0.820 291 Q CB 2.373 31.105 28.738 -0.009 0.000 1.436 291 Q HN 0.242 nan 8.270 nan 0.000 0.395 292 S N 1.410 117.132 115.700 0.037 0.000 2.720 292 S HA 0.756 5.226 4.470 0.000 0.000 0.278 292 S C -1.509 173.210 174.600 0.197 0.000 1.172 292 S CA -0.577 57.664 58.200 0.068 0.000 1.019 292 S CB 1.524 64.585 63.200 -0.231 0.000 1.049 292 S HN 0.575 nan 8.310 nan 0.000 0.483 293 V N 2.730 122.853 119.914 0.348 0.000 3.159 293 V HA 0.813 4.933 4.120 0.000 0.000 0.308 293 V C -1.505 174.652 176.094 0.105 0.000 1.190 293 V CA -0.627 61.789 62.300 0.193 0.000 1.037 293 V CB 2.370 34.147 31.823 -0.076 0.000 1.060 293 V HN 0.894 nan 8.190 nan 0.000 0.437 294 V N 5.133 125.002 119.914 -0.076 0.000 2.444 294 V HA 0.595 4.715 4.120 0.000 0.000 0.294 294 V C -0.439 175.506 176.094 -0.249 0.000 1.022 294 V CA -0.328 61.848 62.300 -0.207 0.000 0.850 294 V CB 1.454 33.130 31.823 -0.246 0.000 0.992 294 V HN 0.683 nan 8.190 nan 0.000 0.426 295 L N 2.949 124.029 121.223 -0.238 0.000 2.283 295 L HA 0.748 5.088 4.340 0.000 0.000 0.259 295 L C -0.185 176.575 176.870 -0.184 0.000 1.027 295 L CA -0.569 54.105 54.840 -0.277 0.000 0.828 295 L CB 2.418 44.257 42.059 -0.366 0.000 1.380 295 L HN 0.620 nan 8.230 nan 0.000 0.425 296 S N -1.336 114.274 115.700 -0.150 0.000 2.536 296 S HA 0.383 4.853 4.470 0.000 0.000 0.298 296 S C 0.419 174.999 174.600 -0.034 0.000 1.083 296 S CA -0.084 58.072 58.200 -0.075 0.000 0.995 296 S CB 1.683 64.864 63.200 -0.032 0.000 1.058 296 S HN 0.758 nan 8.310 nan 0.000 0.488 297 T N 0.457 114.984 114.554 -0.045 0.000 3.107 297 T HA 0.295 4.645 4.350 0.000 0.000 0.249 297 T C 0.330 175.114 174.700 0.140 0.000 1.096 297 T CA 0.055 62.162 62.100 0.011 0.000 1.012 297 T CB -0.284 68.497 68.868 -0.146 0.000 0.977 297 T HN 0.469 nan 8.240 nan 0.000 0.527 298 K N 1.708 122.140 120.400 0.052 0.000 2.339 298 K HA 0.400 4.720 4.320 0.000 0.000 0.264 298 K C -0.111 176.340 176.600 -0.248 0.000 0.986 298 K CA -0.855 55.373 56.287 -0.099 0.000 0.866 298 K CB 0.942 33.401 32.500 -0.069 0.000 1.103 298 K HN 0.172 nan 8.250 nan 0.000 0.441 299 R N 1.824 121.965 120.500 -0.599 0.000 2.758 299 R HA -0.016 4.324 4.340 0.000 0.000 0.263 299 R C 1.016 177.165 176.300 -0.252 0.000 1.010 299 R CA 1.423 57.114 56.100 -0.682 0.000 1.114 299 R CB 0.174 30.089 30.300 -0.641 0.000 0.985 299 R HN 1.060 nan 8.270 nan 0.000 0.439 300 G N 1.061 109.778 108.800 -0.138 0.000 2.900 300 G HA2 -0.310 3.650 3.960 0.000 0.000 0.223 300 G HA3 -0.310 3.650 3.960 0.000 0.000 0.223 300 G C 0.594 175.483 174.900 -0.020 0.000 1.293 300 G CA -0.128 44.938 45.100 -0.058 0.000 0.792 300 G HN 0.970 nan 8.290 nan 0.000 0.527 301 G N 1.196 109.979 108.800 -0.028 0.000 2.257 301 G HA2 0.368 4.328 3.960 0.000 0.000 0.235 301 G HA3 0.368 4.328 3.960 0.000 0.000 0.235 301 G C 0.053 174.962 174.900 0.016 0.000 1.225 301 G CA 1.222 46.317 45.100 -0.009 0.000 0.878 301 G HN 0.810 nan 8.290 nan 0.000 0.505 302 K N 0.990 121.404 120.400 0.024 0.000 2.444 302 K HA 0.357 4.677 4.320 0.000 0.000 0.252 302 K C -0.359 176.286 176.600 0.074 0.000 0.993 302 K CA -0.986 55.328 56.287 0.045 0.000 0.847 302 K CB 1.673 34.202 32.500 0.047 0.000 1.340 302 K HN 0.616 nan 8.250 nan 0.000 0.446 303 D N 0.458 120.919 120.400 0.101 0.000 2.376 303 D HA 0.019 4.659 4.640 0.000 0.000 0.268 303 D C 1.046 177.438 176.300 0.153 0.000 1.252 303 D CA -0.330 53.775 54.000 0.174 0.000 1.041 303 D CB 0.130 41.009 40.800 0.131 0.000 1.109 303 D HN 0.566 nan 8.370 nan 0.000 0.552 304 I N -3.298 117.330 120.570 0.095 0.000 3.551 304 I HA 0.069 4.239 4.170 0.000 0.000 0.307 304 I C -0.043 175.921 176.117 -0.255 0.000 1.215 304 I CA 0.115 61.364 61.300 -0.085 0.000 1.195 304 I CB -1.048 36.780 38.000 -0.288 0.000 0.998 304 I HN 0.189 nan 8.210 nan 0.000 0.510 305 Y N -0.046 120.209 120.300 -0.076 0.000 2.767 305 Y HA 0.186 4.736 4.550 0.000 0.000 0.254 305 Y C 0.083 175.967 175.900 -0.026 0.000 1.133 305 Y CA -0.764 57.304 58.100 -0.053 0.000 1.225 305 Y CB 0.345 38.768 38.460 -0.061 0.000 1.312 305 Y HN 0.180 nan 8.280 nan 0.000 0.560 306 D N 0.369 120.832 120.400 0.105 0.000 2.911 306 D HA -0.174 4.466 4.640 0.000 0.000 0.227 306 D C -0.456 175.890 176.300 0.077 0.000 1.164 306 D CA 1.147 55.188 54.000 0.069 0.000 0.782 306 D CB -1.132 39.693 40.800 0.042 0.000 1.094 306 D HN 0.093 nan 8.370 nan 0.000 0.425 307 S N 0.403 116.159 115.700 0.094 0.000 2.416 307 S HA 0.176 4.646 4.470 0.000 0.000 0.287 307 S C 0.399 175.034 174.600 0.059 0.000 1.139 307 S CA -0.759 57.481 58.200 0.068 0.000 1.058 307 S CB 0.860 64.088 63.200 0.047 0.000 0.967 307 S HN 0.328 nan 8.310 nan 0.000 0.495 308 N N 3.533 122.271 118.700 0.063 0.000 2.394 308 N HA -0.066 4.674 4.740 0.000 0.000 0.282 308 N C 0.474 176.028 175.510 0.075 0.000 1.351 308 N CA 0.043 53.136 53.050 0.073 0.000 0.936 308 N CB -0.198 38.340 38.487 0.085 0.000 1.274 308 N HN 0.713 nan 8.380 nan 0.000 0.489 309 I N 0.591 121.182 120.570 0.035 0.000 3.874 309 I HA 0.236 4.406 4.170 0.000 0.000 0.331 309 I C -0.245 175.853 176.117 -0.032 0.000 1.489 309 I CA -0.922 60.342 61.300 -0.060 0.000 1.187 309 I CB -0.473 37.450 38.000 -0.127 0.000 1.150 309 I HN 0.257 nan 8.210 nan 0.000 0.412 310 Y N 2.438 122.699 120.300 -0.066 0.000 2.496 310 Y HA 0.268 4.818 4.550 0.000 0.000 0.334 310 Y C 1.175 177.049 175.900 -0.043 0.000 1.080 310 Y CA -0.803 57.258 58.100 -0.065 0.000 1.355 310 Y CB 0.526 38.967 38.460 -0.031 0.000 1.193 310 Y HN 0.209 nan 8.280 nan 0.000 0.523 311 I N 3.816 124.098 120.570 -0.480 0.000 2.094 311 I HA -0.506 3.664 4.170 0.000 0.000 0.236 311 I C 2.050 177.952 176.117 -0.359 0.000 1.016 311 I CA 2.136 63.214 61.300 -0.370 0.000 1.294 311 I CB -0.268 37.557 38.000 -0.292 0.000 1.006 311 I HN 0.674 nan 8.210 nan 0.000 0.397 312 D N 0.506 120.462 120.400 -0.739 0.000 2.172 312 D HA -0.212 4.428 4.640 0.000 0.000 0.196 312 D C 1.690 177.878 176.300 -0.188 0.000 0.999 312 D CA 1.775 55.544 54.000 -0.384 0.000 0.856 312 D CB -0.264 40.335 40.800 -0.334 0.000 0.934 312 D HN 0.454 nan 8.370 nan 0.000 0.453 313 D N -0.308 119.982 120.400 -0.183 0.000 2.144 313 D HA -0.087 4.553 4.640 0.000 0.000 0.207 313 D C 1.819 178.093 176.300 -0.043 0.000 0.970 313 D CA 0.101 54.096 54.000 -0.008 0.000 0.853 313 D CB -0.681 40.188 40.800 0.115 0.000 1.007 313 D HN 0.143 nan 8.370 nan 0.000 0.469 314 F N 1.274 121.075 119.950 -0.247 0.000 2.063 314 F HA -0.319 4.208 4.527 0.000 0.000 0.298 314 F C 1.941 177.501 175.800 -0.400 0.000 1.105 314 F CA 1.634 59.415 58.000 -0.365 0.000 1.215 314 F CB -0.551 38.105 39.000 -0.573 0.000 0.972 314 F HN -0.129 nan 8.300 nan 0.000 0.483 315 F N 0.261 120.010 119.950 -0.335 0.000 2.367 315 F HA 0.110 4.637 4.527 0.000 0.000 0.298 315 F C 2.523 178.119 175.800 -0.341 0.000 1.094 315 F CA 0.829 58.503 58.000 -0.543 0.000 1.409 315 F CB -1.452 36.998 39.000 -0.916 0.000 1.064 315 F HN 0.072 nan 8.300 nan 0.000 0.528 316 A N -0.040 122.743 122.820 -0.062 0.000 2.131 316 A HA -0.145 4.175 4.320 0.000 0.000 0.220 316 A C 1.009 178.621 177.584 0.046 0.000 1.158 316 A CA 1.125 53.206 52.037 0.075 0.000 0.665 316 A CB -0.672 18.365 19.000 0.061 0.000 0.795 316 A HN 0.339 nan 8.150 nan 0.000 0.460 317 K N -0.821 119.545 120.400 -0.057 0.000 2.679 317 K HA 0.405 4.725 4.320 0.000 0.000 0.188 317 K C 0.482 177.002 176.600 -0.134 0.000 1.055 317 K CA -0.000 56.247 56.287 -0.066 0.000 1.006 317 K CB 0.595 33.056 32.500 -0.066 0.000 1.317 317 K HN 0.320 nan 8.250 nan 0.000 0.584 318 G N 1.443 110.202 108.800 -0.069 0.000 2.449 318 G HA2 -0.335 3.625 3.960 0.000 0.000 0.304 318 G HA3 -0.335 3.625 3.960 0.000 0.000 0.304 318 G C 0.905 175.679 174.900 -0.210 0.000 0.962 318 G CA 0.668 45.721 45.100 -0.079 0.000 0.943 318 G HN 0.734 nan 8.290 nan 0.000 0.514 319 G N -1.153 107.376 108.800 -0.452 0.000 2.432 319 G HA2 0.247 4.207 3.960 0.000 0.000 0.219 319 G HA3 0.247 4.207 3.960 0.000 0.000 0.219 319 G C 0.729 175.272 174.900 -0.593 0.000 1.135 319 G CA 1.416 45.891 45.100 -1.042 0.000 0.767 319 G HN 1.278 nan 8.290 nan 0.000 0.550 320 S N -1.451 114.159 115.700 -0.151 0.000 2.572 320 S HA 0.346 4.816 4.470 0.000 0.000 0.274 320 S C 0.288 174.985 174.600 0.161 0.000 1.150 320 S CA -0.584 57.708 58.200 0.153 0.000 0.944 320 S CB 1.774 65.237 63.200 0.438 0.000 1.071 320 S HN 0.247 nan 8.310 nan 0.000 0.479 321 E N 2.127 122.442 120.200 0.192 0.000 2.347 321 E HA -0.046 4.304 4.350 0.000 0.000 0.196 321 E C 0.160 176.669 176.600 -0.152 0.000 1.008 321 E CA 1.031 57.424 56.400 -0.012 0.000 0.852 321 E CB 0.175 29.796 29.700 -0.132 0.000 0.783 321 E HN 0.767 nan 8.360 nan 0.000 0.505 322 Y N -0.379 119.976 120.300 0.091 0.000 2.506 322 Y HA 0.203 4.753 4.550 0.000 0.000 0.287 322 Y C 1.428 177.352 175.900 0.040 0.000 1.147 322 Y CA -0.337 57.831 58.100 0.114 0.000 1.241 322 Y CB 0.541 39.089 38.460 0.147 0.000 1.279 322 Y HN -0.066 nan 8.280 nan 0.000 0.527 323 I N -3.668 117.041 120.570 0.232 0.000 3.264 323 I HA 0.649 4.819 4.170 0.000 0.000 0.309 323 I C -1.636 174.445 176.117 -0.060 0.000 1.099 323 I CA -1.082 60.265 61.300 0.077 0.000 0.989 323 I CB 2.871 40.922 38.000 0.085 0.000 1.250 323 I HN -0.058 nan 8.210 nan 0.000 0.478 324 F N 1.117 120.777 119.950 -0.485 0.000 2.622 324 F HA 0.777 5.304 4.527 0.000 0.000 0.318 324 F C -0.897 174.446 175.800 -0.761 0.000 1.135 324 F CA -0.152 57.383 58.000 -0.774 0.000 1.015 324 F CB 1.804 40.571 39.000 -0.388 0.000 1.275 324 F HN 0.918 nan 8.300 nan 0.000 0.457 325 A N 2.598 124.674 122.820 -1.241 0.000 2.524 325 A HA 0.888 5.208 4.320 0.000 0.000 0.286 325 A C -1.230 176.254 177.584 -0.166 0.000 1.203 325 A CA -0.664 51.111 52.037 -0.436 0.000 0.736 325 A CB 1.969 20.843 19.000 -0.210 0.000 1.322 325 A HN 0.723 nan 8.150 nan 0.000 0.424 326 T N -1.103 113.493 114.554 0.071 0.000 3.032 326 T HA 0.518 4.868 4.350 0.000 0.000 0.312 326 T C 0.658 175.463 174.700 0.175 0.000 1.078 326 T CA 0.424 62.579 62.100 0.091 0.000 1.028 326 T CB 1.281 70.230 68.868 0.134 0.000 1.091 326 T HN 1.725 nan 8.240 nan 0.000 0.457 327 A N 3.347 126.211 122.820 0.073 0.000 2.125 327 A HA 0.064 4.384 4.320 0.000 0.000 0.219 327 A C 1.195 178.897 177.584 0.196 0.000 1.156 327 A CA 0.906 53.008 52.037 0.108 0.000 0.671 327 A CB -0.568 18.497 19.000 0.108 0.000 0.794 327 A HN 0.799 nan 8.150 nan 0.000 0.459 328 Q N 0.219 120.116 119.800 0.161 0.000 2.274 328 Q HA 0.078 4.418 4.340 0.000 0.000 0.280 328 Q C 0.026 176.085 176.000 0.098 0.000 1.047 328 Q CA 0.459 56.338 55.803 0.127 0.000 0.907 328 Q CB 0.043 28.847 28.738 0.110 0.000 1.171 328 Q HN 0.472 nan 8.270 nan 0.000 0.381 329 N N 1.971 120.718 118.700 0.078 0.000 2.713 329 N HA -0.233 4.507 4.740 0.000 0.000 0.251 329 N C -1.386 174.133 175.510 0.015 0.000 1.117 329 N CA 0.850 53.914 53.050 0.024 0.000 0.770 329 N CB -1.020 37.439 38.487 -0.046 0.000 1.137 329 N HN 0.675 nan 8.380 nan 0.000 0.566 330 W N 2.875 124.101 121.300 -0.124 0.000 2.489 330 W HA 0.166 4.825 4.660 0.000 0.000 0.327 330 W C -2.019 174.412 176.519 -0.147 0.000 1.436 330 W CA -1.158 56.065 57.345 -0.205 0.000 1.315 330 W CB -0.131 29.199 29.460 -0.217 0.000 1.373 330 W HN 0.035 nan 8.180 nan 0.000 0.557 331 P HA -0.064 nan 4.420 nan 0.000 0.264 331 P C -0.453 177.040 177.300 0.323 0.000 1.193 331 P CA 0.723 63.881 63.100 0.098 0.000 0.763 331 P CB 0.452 32.196 31.700 0.073 0.000 0.810 332 E N 1.883 122.253 120.200 0.284 0.000 2.414 332 E HA 0.180 4.530 4.350 0.000 0.000 0.263 332 E C 1.271 178.094 176.600 0.372 0.000 1.000 332 E CA 0.598 57.198 56.400 0.333 0.000 0.914 332 E CB -0.058 29.767 29.700 0.208 0.000 0.948 332 E HN 0.758 nan 8.360 nan 0.000 0.444 333 G N 3.634 112.734 108.800 0.500 0.000 2.212 333 G HA2 -0.341 3.619 3.960 0.000 0.000 0.267 333 G HA3 -0.341 3.619 3.960 0.000 0.000 0.267 333 G C 0.079 175.242 174.900 0.439 0.000 1.002 333 G CA 0.367 45.710 45.100 0.406 0.000 0.729 333 G HN 0.576 nan 8.290 nan 0.000 0.517 334 F N 1.726 121.900 119.950 0.373 0.000 2.572 334 F HA 0.476 5.003 4.527 0.000 0.000 0.370 334 F C 0.460 176.409 175.800 0.249 0.000 1.103 334 F CA 0.783 58.888 58.000 0.176 0.000 1.286 334 F CB 0.748 39.700 39.000 -0.080 0.000 1.105 334 F HN 0.071 nan 8.300 nan 0.000 0.583 335 S N 3.287 118.681 115.700 -0.510 0.000 2.548 335 S HA 0.838 5.308 4.470 0.000 0.000 0.276 335 S C -0.292 173.965 174.600 -0.571 0.000 1.129 335 S CA -0.226 57.817 58.200 -0.262 0.000 0.931 335 S CB 1.551 64.744 63.200 -0.011 0.000 1.068 335 S HN 1.232 nan 8.310 nan 0.000 0.480 336 G N 1.452 110.137 108.800 -0.192 0.000 2.321 336 G HA2 0.419 4.379 3.960 0.000 0.000 0.296 336 G HA3 0.419 4.379 3.960 0.000 0.000 0.296 336 G C -2.348 172.687 174.900 0.226 0.000 1.287 336 G CA -0.696 44.416 45.100 0.020 0.000 0.846 336 G HN 0.494 nan 8.290 nan 0.000 0.508 337 I N 1.334 122.066 120.570 0.271 0.000 2.355 337 I HA 0.429 4.599 4.170 0.000 0.000 0.288 337 I C 0.108 176.390 176.117 0.275 0.000 0.999 337 I CA -0.733 60.700 61.300 0.222 0.000 1.163 337 I CB 0.838 38.919 38.000 0.136 0.000 1.316 337 I HN 0.322 nan 8.210 nan 0.000 0.454 338 L N 5.760 127.102 121.223 0.197 0.000 2.292 338 L HA 0.389 4.729 4.340 0.000 0.000 0.284 338 L C 0.342 177.270 176.870 0.098 0.000 1.065 338 L CA -0.165 54.755 54.840 0.133 0.000 0.806 338 L CB 1.172 43.243 42.059 0.020 0.000 1.175 338 L HN 0.521 nan 8.230 nan 0.000 0.431 339 T N 4.852 119.461 114.554 0.092 0.000 2.874 339 T HA 0.424 4.774 4.350 0.000 0.000 0.321 339 T C 0.081 174.810 174.700 0.048 0.000 1.075 339 T CA -0.464 61.676 62.100 0.066 0.000 0.966 339 T CB 0.313 69.217 68.868 0.062 0.000 1.001 339 T HN 0.278 nan 8.240 nan 0.000 0.476 340 L N 3.813 125.065 121.223 0.048 0.000 2.416 340 L HA 0.558 4.898 4.340 0.000 0.000 0.272 340 L C 0.776 177.673 176.870 0.046 0.000 1.161 340 L CA -0.144 54.724 54.840 0.048 0.000 0.845 340 L CB 0.458 42.554 42.059 0.063 0.000 1.119 340 L HN 0.738 nan 8.230 nan 0.000 0.464 341 S N -0.120 115.605 115.700 0.041 0.000 2.703 341 S HA 0.658 5.128 4.470 0.000 0.000 0.273 341 S C 0.403 175.025 174.600 0.037 0.000 1.178 341 S CA -0.210 58.013 58.200 0.039 0.000 0.838 341 S CB 1.395 64.613 63.200 0.031 0.000 1.178 341 S HN 1.013 nan 8.310 nan 0.000 0.494 342 G N -0.042 108.780 108.800 0.037 0.000 2.196 342 G HA2 -0.082 3.878 3.960 0.000 0.000 0.268 342 G HA3 -0.082 3.878 3.960 0.000 0.000 0.268 342 G C 0.837 175.759 174.900 0.037 0.000 0.975 342 G CA 0.584 45.703 45.100 0.032 0.000 0.648 342 G HN 1.782 nan 8.290 nan 0.000 0.538 343 G N -0.528 108.303 108.800 0.051 0.000 2.391 343 G HA2 0.458 4.418 3.960 0.000 0.000 0.234 343 G HA3 0.458 4.418 3.960 0.000 0.000 0.234 343 G C -0.132 174.807 174.900 0.065 0.000 1.284 343 G CA 0.436 45.577 45.100 0.068 0.000 0.873 343 G HN 1.092 nan 8.290 nan 0.000 0.549 344 L N 2.876 124.133 121.223 0.058 0.000 2.673 344 L HA 0.275 4.615 4.340 0.000 0.000 0.255 344 L C 0.230 177.124 176.870 0.040 0.000 1.015 344 L CA -0.488 54.380 54.840 0.047 0.000 0.930 344 L CB 1.064 43.140 42.059 0.027 0.000 1.185 344 L HN 0.707 nan 8.230 nan 0.000 0.457 345 S N 2.521 118.257 115.700 0.061 0.000 2.474 345 S HA 0.495 4.965 4.470 0.000 0.000 0.276 345 S C 0.206 174.819 174.600 0.022 0.000 1.227 345 S CA -0.146 58.077 58.200 0.039 0.000 1.050 345 S CB 0.979 64.222 63.200 0.071 0.000 0.939 345 S HN 0.708 nan 8.310 nan 0.000 0.490 346 S N 3.773 119.474 115.700 0.002 0.000 2.498 346 S HA 0.386 4.856 4.470 0.000 0.000 0.324 346 S C 0.497 175.083 174.600 -0.024 0.000 1.071 346 S CA -1.005 57.193 58.200 -0.004 0.000 1.113 346 S CB 0.658 63.858 63.200 -0.001 0.000 0.976 346 S HN 0.783 nan 8.310 nan 0.000 0.462 347 N N 3.135 121.816 118.700 -0.031 0.000 2.415 347 N HA 0.007 4.747 4.740 0.000 0.000 0.176 347 N C 2.025 177.517 175.510 -0.031 0.000 1.042 347 N CA 0.825 53.840 53.050 -0.058 0.000 0.902 347 N CB -0.672 37.772 38.487 -0.072 0.000 0.986 347 N HN 0.746 nan 8.380 nan 0.000 0.447 348 A N 2.004 124.816 122.820 -0.013 0.000 1.865 348 A HA -0.274 4.046 4.320 0.000 0.000 0.244 348 A C 0.648 178.230 177.584 -0.003 0.000 1.984 348 A CA 2.293 54.329 52.037 -0.003 0.000 0.785 348 A CB -0.751 18.251 19.000 0.002 0.000 0.849 348 A HN 0.577 nan 8.150 nan 0.000 0.501 349 E N -1.283 118.915 120.200 -0.004 0.000 3.037 349 E HA 0.550 4.900 4.350 0.000 0.000 0.220 349 E C -1.148 175.450 176.600 -0.003 0.000 1.142 349 E CA -0.451 55.949 56.400 0.000 0.000 0.888 349 E CB 0.932 30.635 29.700 0.006 0.000 1.329 349 E HN 0.057 nan 8.360 nan 0.000 0.409 350 V N 2.264 122.168 119.914 -0.016 0.000 2.353 350 V HA 0.187 4.307 4.120 0.000 0.000 0.264 350 V C 0.598 176.694 176.094 0.004 0.000 1.049 350 V CA -0.304 61.984 62.300 -0.021 0.000 0.896 350 V CB 1.123 32.899 31.823 -0.078 0.000 1.025 350 V HN 0.714 nan 8.190 nan 0.000 0.475 351 T N 4.775 119.344 114.554 0.025 0.000 2.903 351 T HA 0.272 4.622 4.350 0.000 0.000 0.314 351 T C 1.520 176.255 174.700 0.059 0.000 1.078 351 T CA 0.318 62.443 62.100 0.040 0.000 1.114 351 T CB 1.135 70.028 68.868 0.042 0.000 0.987 351 T HN 0.852 nan 8.240 nan 0.000 0.548 352 A N 4.280 127.144 122.820 0.073 0.000 1.884 352 A HA -0.055 4.265 4.320 0.000 0.000 0.219 352 A C 2.521 180.181 177.584 0.127 0.000 1.197 352 A CA 2.580 54.681 52.037 0.106 0.000 0.637 352 A CB -1.682 17.383 19.000 0.108 0.000 0.827 352 A HN 1.107 nan 8.150 nan 0.000 0.450 353 G N -0.230 108.631 108.800 0.102 0.000 2.469 353 G HA2 -0.289 3.671 3.960 0.000 0.000 0.219 353 G HA3 -0.289 3.671 3.960 0.000 0.000 0.219 353 G C 0.993 175.978 174.900 0.141 0.000 1.150 353 G CA 1.396 46.560 45.100 0.107 0.000 0.763 353 G HN 0.567 nan 8.290 nan 0.000 0.561 354 D N 0.159 120.632 120.400 0.121 0.000 2.228 354 D HA -0.080 4.560 4.640 0.000 0.000 0.203 354 D C 2.360 178.752 176.300 0.152 0.000 0.988 354 D CA 0.409 54.503 54.000 0.157 0.000 0.864 354 D CB -0.086 40.779 40.800 0.108 0.000 0.928 354 D HN 0.339 nan 8.370 nan 0.000 0.469 355 L N -0.535 120.761 121.223 0.121 0.000 2.095 355 L HA -0.028 4.312 4.340 0.000 0.000 0.204 355 L C 2.224 179.268 176.870 0.290 0.000 1.080 355 L CA 0.722 55.627 54.840 0.108 0.000 0.759 355 L CB -0.181 41.980 42.059 0.170 0.000 0.914 355 L HN 0.059 nan 8.230 nan 0.000 0.439 356 M N -0.842 118.990 119.600 0.386 0.000 2.175 356 M HA -0.207 4.273 4.480 0.000 0.000 0.264 356 M C 2.030 178.623 176.300 0.487 0.000 1.063 356 M CA 1.570 57.198 55.300 0.546 0.000 1.119 356 M CB -0.355 32.485 32.600 0.401 0.000 1.377 356 M HN 0.158 nan 8.290 nan 0.000 0.415 357 E N 0.447 120.860 120.200 0.354 0.000 2.118 357 E HA -0.214 4.136 4.350 0.000 0.000 0.195 357 E C 2.084 178.997 176.600 0.520 0.000 0.992 357 E CA 1.385 58.003 56.400 0.364 0.000 0.804 357 E CB -0.099 29.767 29.700 0.276 0.000 0.741 357 E HN 0.542 nan 8.360 nan 0.000 0.458 358 A N 0.623 123.700 122.820 0.427 0.000 1.832 358 A HA -0.170 4.150 4.320 0.000 0.000 0.214 358 A C 1.813 179.538 177.584 0.235 0.000 1.200 358 A CA 1.141 53.267 52.037 0.149 0.000 0.610 358 A CB -1.286 17.529 19.000 -0.309 0.000 0.842 358 A HN 0.397 nan 8.150 nan 0.000 0.444 359 W N 0.507 121.981 121.300 0.291 0.000 2.308 359 W HA -0.244 4.416 4.660 -0.000 0.000 0.301 359 W C 1.605 178.404 176.519 0.466 0.000 1.220 359 W CA 1.136 58.726 57.345 0.409 0.000 1.240 359 W CB -0.266 29.370 29.460 0.294 0.000 1.142 359 W HN 0.373 nan 8.180 nan 0.000 0.521 360 D N -0.688 120.092 120.400 0.633 0.000 2.271 360 D HA -0.192 4.448 4.640 0.000 0.000 0.207 360 D C 1.532 178.030 176.300 0.331 0.000 0.983 360 D CA 1.168 55.437 54.000 0.449 0.000 0.878 360 D CB -0.818 40.194 40.800 0.354 0.000 0.920 360 D HN 0.182 nan 8.370 nan 0.000 0.479 361 F N -0.959 118.999 119.950 0.014 0.000 2.583 361 F HA -0.097 4.430 4.527 0.000 0.000 0.297 361 F C 1.174 176.772 175.800 -0.337 0.000 1.131 361 F CA 0.378 58.232 58.000 -0.244 0.000 1.467 361 F CB -0.080 38.644 39.000 -0.460 0.000 1.097 361 F HN -0.034 nan 8.300 nan 0.000 0.586 362 F N -1.417 118.736 119.950 0.339 0.000 2.682 362 F HA 0.317 4.844 4.527 0.000 0.000 0.308 362 F C 1.652 177.610 175.800 0.263 0.000 1.093 362 F CA -0.120 58.054 58.000 0.290 0.000 1.244 362 F CB -0.395 38.813 39.000 0.347 0.000 1.052 362 F HN -0.191 nan 8.300 nan 0.000 0.573 363 A N 0.737 123.757 122.820 0.332 0.000 2.416 363 A HA 0.273 4.593 4.320 0.000 0.000 0.252 363 A C -0.655 177.000 177.584 0.119 0.000 1.353 363 A CA 0.077 52.240 52.037 0.211 0.000 0.996 363 A CB -1.398 17.700 19.000 0.162 0.000 0.961 363 A HN 0.254 nan 8.150 nan 0.000 0.523 364 D N -2.431 118.045 120.400 0.127 0.000 2.591 364 D HA 0.257 4.897 4.640 0.000 0.000 0.222 364 D C 0.239 176.590 176.300 0.085 0.000 1.360 364 D CA -0.701 53.344 54.000 0.074 0.000 0.967 364 D CB 0.271 41.093 40.800 0.037 0.000 1.456 364 D HN 0.025 nan 8.370 nan 0.000 0.588 365 R N 0.977 121.521 120.500 0.073 0.000 2.200 365 R HA -0.116 4.224 4.340 0.000 0.000 0.234 365 R C 1.229 177.565 176.300 0.060 0.000 1.127 365 R CA 1.265 57.411 56.100 0.075 0.000 0.989 365 R CB -0.103 30.230 30.300 0.056 0.000 0.869 365 R HN 0.555 nan 8.270 nan 0.000 0.459 366 E N -0.039 120.187 120.200 0.044 0.000 2.118 366 E HA -0.176 4.174 4.350 0.000 0.000 0.195 366 E C 1.612 178.235 176.600 0.038 0.000 0.992 366 E CA 1.774 58.193 56.400 0.032 0.000 0.804 366 E CB 0.093 29.804 29.700 0.019 0.000 0.741 366 E HN 0.341 nan 8.360 nan 0.000 0.458 367 S N -0.114 115.614 115.700 0.046 0.000 2.444 367 S HA 0.039 4.509 4.470 0.000 0.000 0.223 367 S C 0.705 175.348 174.600 0.071 0.000 1.054 367 S CA 0.232 58.459 58.200 0.045 0.000 0.947 367 S CB 0.455 63.671 63.200 0.027 0.000 0.850 367 S HN 0.123 nan 8.310 nan 0.000 0.527 368 V N 2.315 122.295 119.914 0.110 0.000 2.444 368 V HA 0.497 4.617 4.120 0.000 0.000 0.294 368 V C -1.478 174.714 176.094 0.162 0.000 1.022 368 V CA -1.298 61.091 62.300 0.148 0.000 0.850 368 V CB 1.523 33.478 31.823 0.219 0.000 0.992 368 V HN 0.327 nan 8.190 nan 0.000 0.426 369 D N 4.772 125.248 120.400 0.127 0.000 2.435 369 D HA 0.271 4.911 4.640 0.000 0.000 0.230 369 D C 0.219 176.589 176.300 0.117 0.000 1.215 369 D CA -0.111 53.958 54.000 0.115 0.000 0.947 369 D CB 1.397 42.249 40.800 0.087 0.000 1.048 369 D HN 0.717 nan 8.370 nan 0.000 0.512 370 V N -0.371 119.625 119.914 0.137 0.000 2.407 370 V HA 0.278 4.398 4.120 0.000 0.000 0.291 370 V C 0.552 176.717 176.094 0.118 0.000 1.018 370 V CA -0.789 61.558 62.300 0.079 0.000 0.842 370 V CB 1.683 33.488 31.823 -0.029 0.000 0.996 370 V HN 0.051 nan 8.190 nan 0.000 0.426 371 Q N 3.927 123.782 119.800 0.092 0.000 2.123 371 Q HA 0.395 4.735 4.340 0.000 0.000 0.196 371 Q C 0.207 176.307 176.000 0.167 0.000 0.958 371 Q CA 1.434 57.313 55.803 0.127 0.000 0.841 371 Q CB 0.002 28.799 28.738 0.100 0.000 0.915 371 Q HN 0.849 nan 8.270 nan 0.000 0.455 372 L N -0.942 120.351 121.223 0.117 0.000 2.319 372 L HA 0.488 4.828 4.340 0.000 0.000 0.267 372 L C -0.956 175.967 176.870 0.088 0.000 1.011 372 L CA -0.741 54.186 54.840 0.144 0.000 0.818 372 L CB 1.509 43.635 42.059 0.111 0.000 1.316 372 L HN -0.044 nan 8.230 nan 0.000 0.432 373 F N 1.743 121.643 119.950 -0.083 0.000 2.610 373 F HA 0.446 4.973 4.527 0.000 0.000 0.355 373 F C -0.064 175.661 175.800 -0.125 0.000 1.140 373 F CA -0.390 57.517 58.000 -0.155 0.000 1.037 373 F CB 1.284 40.153 39.000 -0.218 0.000 1.287 373 F HN 0.186 nan 8.300 nan 0.000 0.457 374 I N 3.945 124.505 120.570 -0.017 0.000 2.436 374 I HA 0.169 4.339 4.170 0.000 0.000 0.289 374 I C 0.774 176.957 176.117 0.109 0.000 1.083 374 I CA 0.455 61.782 61.300 0.045 0.000 1.372 374 I CB 1.078 39.080 38.000 0.003 0.000 1.408 374 I HN 0.784 nan 8.210 nan 0.000 0.516 375 A N 4.878 127.723 122.820 0.042 0.000 2.009 375 A HA 0.241 4.561 4.320 0.000 0.000 0.197 375 A C 2.071 179.689 177.584 0.057 0.000 1.471 375 A CA 0.559 52.590 52.037 -0.011 0.000 0.973 375 A CB -0.398 18.521 19.000 -0.134 0.000 1.020 375 A HN 0.712 nan 8.150 nan 0.000 0.476 376 G N 1.223 110.047 108.800 0.040 0.000 2.527 376 G HA2 -0.166 3.794 3.960 0.000 0.000 0.219 376 G HA3 -0.166 3.794 3.960 0.000 0.000 0.219 376 G C 1.550 176.500 174.900 0.083 0.000 1.117 376 G CA 1.598 46.733 45.100 0.059 0.000 0.759 376 G HN 0.889 nan 8.290 nan 0.000 0.556 377 S N -0.604 115.127 115.700 0.052 0.000 2.488 377 S HA -0.154 4.316 4.470 0.000 0.000 0.246 377 S C 1.748 176.184 174.600 -0.273 0.000 0.992 377 S CA 1.119 59.251 58.200 -0.113 0.000 0.963 377 S CB -0.715 62.462 63.200 -0.040 0.000 0.754 377 S HN 0.378 nan 8.310 nan 0.000 0.519 378 C N 1.326 120.610 119.300 -0.026 0.000 2.791 378 C HA 0.658 5.118 4.460 0.000 0.000 0.270 378 C C 2.789 177.768 174.990 -0.020 0.000 1.257 378 C CA -0.628 58.401 59.018 0.018 0.000 1.699 378 C CB -1.656 26.183 27.740 0.165 0.000 1.904 378 C HN 0.720 nan 8.230 nan 0.000 0.603 379 A N 1.945 124.750 122.820 -0.025 0.000 1.940 379 A HA -0.127 4.193 4.320 0.000 0.000 0.221 379 A C 2.352 179.811 177.584 -0.209 0.000 1.190 379 A CA 2.467 54.476 52.037 -0.047 0.000 0.647 379 A CB -1.142 17.820 19.000 -0.063 0.000 0.821 379 A HN 0.566 nan 8.150 nan 0.000 0.457 380 G N -1.051 107.616 108.800 -0.221 0.000 2.464 380 G HA2 0.089 4.049 3.960 0.000 0.000 0.217 380 G HA3 0.089 4.049 3.960 0.000 0.000 0.217 380 G C 0.793 175.642 174.900 -0.084 0.000 1.138 380 G CA 0.740 45.732 45.100 -0.180 0.000 0.793 380 G HN 0.538 nan 8.290 nan 0.000 0.539 381 E N 0.905 121.088 120.200 -0.030 0.000 2.455 381 E HA 0.254 4.604 4.350 0.000 0.000 0.259 381 E C 0.574 177.183 176.600 0.015 0.000 1.245 381 E CA -0.117 56.299 56.400 0.026 0.000 1.013 381 E CB 0.318 30.069 29.700 0.085 0.000 0.978 381 E HN 0.144 nan 8.360 nan 0.000 0.479 382 S N 2.492 118.212 115.700 0.034 0.000 2.784 382 S HA -0.136 4.334 4.470 0.000 0.000 0.322 382 S C 1.497 176.122 174.600 0.040 0.000 1.234 382 S CA -0.105 58.115 58.200 0.034 0.000 1.064 382 S CB 0.019 63.247 63.200 0.046 0.000 0.787 382 S HN 0.557 nan 8.310 nan 0.000 0.506 383 L N 3.206 124.445 121.223 0.027 0.000 2.058 383 L HA -0.340 4.000 4.340 0.000 0.000 0.226 383 L C 2.336 179.261 176.870 0.091 0.000 1.089 383 L CA 2.178 57.039 54.840 0.034 0.000 0.799 383 L CB -0.650 41.439 42.059 0.050 0.000 0.900 383 L HN 0.802 nan 8.230 nan 0.000 0.442 384 E N -0.966 119.296 120.200 0.103 0.000 2.037 384 E HA -0.342 4.008 4.350 0.000 0.000 0.214 384 E C 1.906 178.589 176.600 0.139 0.000 1.041 384 E CA 2.327 58.804 56.400 0.127 0.000 0.872 384 E CB -0.558 29.200 29.700 0.098 0.000 0.785 384 E HN 0.555 nan 8.360 nan 0.000 0.476 385 T N 0.064 114.686 114.554 0.115 0.000 2.778 385 T HA -0.206 4.144 4.350 0.000 0.000 0.269 385 T C 1.867 176.653 174.700 0.144 0.000 1.050 385 T CA 1.585 63.762 62.100 0.129 0.000 1.137 385 T CB -0.296 68.640 68.868 0.115 0.000 0.860 385 T HN 0.312 nan 8.240 nan 0.000 0.468 386 A N 0.561 123.449 122.820 0.114 0.000 1.927 386 A HA -0.115 4.205 4.320 0.000 0.000 0.220 386 A C 2.691 180.374 177.584 0.165 0.000 1.185 386 A CA 2.653 54.746 52.037 0.094 0.000 0.639 386 A CB -0.980 18.026 19.000 0.010 0.000 0.820 386 A HN 0.630 nan 8.150 nan 0.000 0.451 387 S N -1.344 114.505 115.700 0.249 0.000 2.341 387 S HA -0.092 4.378 4.470 0.000 0.000 0.216 387 S C 2.240 177.008 174.600 0.280 0.000 1.034 387 S CA 1.521 59.954 58.200 0.388 0.000 0.964 387 S CB -0.778 62.735 63.200 0.521 0.000 0.882 387 S HN 0.823 nan 8.310 nan 0.000 0.469 388 T N 2.013 116.702 114.554 0.224 0.000 2.881 388 T HA -0.044 4.306 4.350 0.000 0.000 0.270 388 T C 1.688 176.511 174.700 0.204 0.000 1.068 388 T CA 1.180 63.393 62.100 0.189 0.000 1.131 388 T CB -0.524 68.431 68.868 0.145 0.000 0.871 388 T HN 0.104 nan 8.240 nan 0.000 0.479 389 V N 1.405 121.446 119.914 0.212 0.000 2.221 389 V HA -0.153 3.967 4.120 0.000 0.000 0.242 389 V C 2.887 179.084 176.094 0.172 0.000 1.041 389 V CA 2.093 64.540 62.300 0.245 0.000 0.995 389 V CB -0.947 31.039 31.823 0.273 0.000 0.635 389 V HN 0.511 nan 8.190 nan 0.000 0.448 390 Q N -0.055 119.818 119.800 0.121 0.000 2.047 390 Q HA -0.345 3.995 4.340 0.000 0.000 0.211 390 Q C 2.373 178.447 176.000 0.123 0.000 1.005 390 Q CA 2.320 58.151 55.803 0.046 0.000 0.866 390 Q CB -0.383 28.370 28.738 0.025 0.000 0.938 390 Q HN 0.525 nan 8.270 nan 0.000 0.414 391 K N -0.299 120.253 120.400 0.253 0.000 2.077 391 K HA -0.283 4.037 4.320 0.000 0.000 0.213 391 K C 2.141 178.825 176.600 0.139 0.000 1.051 391 K CA 1.928 58.362 56.287 0.246 0.000 0.929 391 K CB -0.355 32.271 32.500 0.209 0.000 0.715 391 K HN 0.438 nan 8.250 nan 0.000 0.451 392 H N -0.205 118.893 119.070 0.046 0.000 2.389 392 H HA -0.073 4.483 4.556 0.000 0.000 0.299 392 H C 1.864 177.165 175.328 -0.044 0.000 1.081 392 H CA 1.301 57.359 56.048 0.016 0.000 1.345 392 H CB 0.239 30.038 29.762 0.062 0.000 1.393 392 H HN -0.007 nan 8.280 nan 0.000 0.520 393 V N 1.004 120.724 119.914 -0.323 0.000 2.392 393 V HA -0.237 3.883 4.120 0.000 0.000 0.249 393 V C 2.854 178.703 176.094 -0.408 0.000 1.059 393 V CA 1.374 63.362 62.300 -0.519 0.000 1.051 393 V CB -0.548 30.881 31.823 -0.656 0.000 0.658 393 V HN 0.287 nan 8.190 nan 0.000 0.455 394 V N -0.675 119.101 119.914 -0.230 0.000 2.392 394 V HA -0.217 3.903 4.120 0.000 0.000 0.249 394 V C 2.237 178.204 176.094 -0.211 0.000 1.059 394 V CA 2.240 64.428 62.300 -0.188 0.000 1.051 394 V CB -0.497 31.286 31.823 -0.067 0.000 0.658 394 V HN 0.549 nan 8.190 nan 0.000 0.455 395 S N -1.478 114.128 115.700 -0.158 0.000 2.803 395 S HA 0.253 4.723 4.470 0.000 0.000 0.228 395 S C 1.261 175.777 174.600 -0.140 0.000 0.953 395 S CA 0.221 58.358 58.200 -0.105 0.000 0.983 395 S CB -0.306 62.906 63.200 0.019 0.000 0.784 395 S HN 0.510 nan 8.310 nan 0.000 0.498 396 I N -0.973 119.441 120.570 -0.260 0.000 3.812 396 I HA 0.212 4.382 4.170 0.000 0.000 0.292 396 I C 2.404 178.321 176.117 -0.334 0.000 1.206 396 I CA 0.417 61.573 61.300 -0.240 0.000 1.370 396 I CB -0.331 37.531 38.000 -0.229 0.000 1.328 396 I HN 0.353 nan 8.210 nan 0.000 0.453 397 G N 0.481 108.967 108.800 -0.524 0.000 2.403 397 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 397 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 397 G C 1.142 175.725 174.900 -0.529 0.000 1.154 397 G CA 0.766 45.527 45.100 -0.565 0.000 0.784 397 G HN 0.186 nan 8.290 nan 0.000 0.538 398 D N 0.413 120.569 120.400 -0.406 0.000 2.087 398 D HA -0.114 4.526 4.640 0.000 0.000 0.192 398 D C 2.693 178.795 176.300 -0.330 0.000 0.993 398 D CA 0.962 54.740 54.000 -0.370 0.000 0.828 398 D CB -0.460 40.219 40.800 -0.202 0.000 0.968 398 D HN 0.129 nan 8.370 nan 0.000 0.448 399 V N 0.939 120.720 119.914 -0.221 0.000 3.078 399 V HA -0.125 3.995 4.120 0.000 0.000 0.265 399 V C 2.168 178.171 176.094 -0.152 0.000 1.122 399 V CA 1.554 63.765 62.300 -0.148 0.000 1.141 399 V CB -0.556 31.216 31.823 -0.085 0.000 0.735 399 V HN 0.289 nan 8.190 nan 0.000 0.498 400 R N -0.147 120.228 120.500 -0.208 0.000 2.257 400 R HA 0.131 4.471 4.340 0.000 0.000 0.195 400 R C 0.928 177.108 176.300 -0.201 0.000 0.921 400 R CA 0.099 56.109 56.100 -0.151 0.000 1.069 400 R CB -0.094 30.154 30.300 -0.087 0.000 1.115 400 R HN 0.374 nan 8.270 nan 0.000 0.571 401 Q N 1.358 120.906 119.800 -0.420 0.000 2.457 401 Q HA -0.197 4.143 4.340 0.000 0.000 0.283 401 Q C -1.124 174.817 176.000 -0.099 0.000 1.234 401 Q CA 1.223 56.684 55.803 -0.571 0.000 0.877 401 Q CB -1.234 27.264 28.738 -0.400 0.000 1.250 401 Q HN 0.520 nan 8.270 nan 0.000 0.481 402 D N -0.169 120.204 120.400 -0.044 0.000 2.513 402 D HA 0.446 5.086 4.640 0.000 0.000 0.295 402 D C -0.354 176.018 176.300 0.120 0.000 1.202 402 D CA 0.218 54.268 54.000 0.082 0.000 0.849 402 D CB 0.065 40.908 40.800 0.071 0.000 1.116 402 D HN 0.357 nan 8.370 nan 0.000 0.502 403 C N -0.055 119.350 119.300 0.175 0.000 3.232 403 C HA 0.602 5.062 4.460 0.000 0.000 0.315 403 C C -1.889 173.229 174.990 0.214 0.000 1.401 403 C CA -1.208 57.923 59.018 0.189 0.000 1.142 403 C CB 0.321 28.137 27.740 0.127 0.000 1.559 403 C HN 0.488 nan 8.230 nan 0.000 0.408 404 L N 0.574 121.895 121.223 0.163 0.000 2.611 404 L HA 0.721 5.061 4.340 0.000 0.000 0.260 404 L C -1.690 175.225 176.870 0.076 0.000 0.924 404 L CA -0.314 54.598 54.840 0.119 0.000 0.901 404 L CB 1.946 44.060 42.059 0.091 0.000 1.369 404 L HN 0.796 nan 8.230 nan 0.000 0.415 405 V N 5.117 125.028 119.914 -0.004 0.000 2.409 405 V HA 0.474 4.594 4.120 0.000 0.000 0.291 405 V C -0.476 175.626 176.094 0.013 0.000 1.020 405 V CA -0.512 61.746 62.300 -0.071 0.000 0.848 405 V CB 1.801 33.473 31.823 -0.253 0.000 0.990 405 V HN 0.556 nan 8.190 nan 0.000 0.430 406 L N 3.993 125.238 121.223 0.037 0.000 2.346 406 L HA 1.019 5.359 4.340 0.000 0.000 0.274 406 L C -0.584 176.292 176.870 0.010 0.000 1.007 406 L CA -0.297 54.560 54.840 0.029 0.000 0.818 406 L CB 1.695 43.772 42.059 0.031 0.000 1.284 406 L HN 0.529 nan 8.230 nan 0.000 0.424 407 C N 0.302 119.600 119.300 -0.003 0.000 2.985 407 C HA 0.809 5.269 4.460 0.000 0.000 0.314 407 C C -0.040 174.890 174.990 -0.100 0.000 1.215 407 C CA -0.553 58.434 59.018 -0.052 0.000 1.414 407 C CB 1.741 29.413 27.740 -0.112 0.000 1.842 407 C HN 0.955 nan 8.230 nan 0.000 0.477 408 S N 2.176 117.793 115.700 -0.138 0.000 2.566 408 S HA 0.794 5.264 4.470 0.000 0.000 0.298 408 S C -2.718 171.700 174.600 -0.303 0.000 1.083 408 S CA -0.968 57.071 58.200 -0.268 0.000 0.978 408 S CB 1.750 64.782 63.200 -0.279 0.000 1.073 408 S HN 0.682 nan 8.310 nan 0.000 0.491 409 P HA 0.311 nan 4.420 nan 0.000 0.272 409 P C -2.925 174.339 177.300 -0.060 0.000 1.240 409 P CA -1.565 61.267 63.100 -0.447 0.000 0.791 409 P CB -0.634 30.825 31.700 -0.401 0.000 0.978 410 P HA 0.288 nan 4.420 nan 0.000 0.280 410 P C 1.138 178.373 177.300 -0.109 0.000 1.244 410 P CA -0.207 62.766 63.100 -0.212 0.000 0.784 410 P CB 0.466 31.874 31.700 -0.487 0.000 0.913 411 R N 2.105 122.436 120.500 -0.283 0.000 2.112 411 R HA -0.247 4.093 4.340 0.000 0.000 0.242 411 R C 1.745 177.912 176.300 -0.221 0.000 1.137 411 R CA 1.940 57.827 56.100 -0.354 0.000 0.944 411 R CB -0.430 29.614 30.300 -0.427 0.000 0.857 411 R HN 0.619 nan 8.270 nan 0.000 0.435 412 E N -0.840 119.251 120.200 -0.181 0.000 2.149 412 E HA -0.298 4.052 4.350 0.000 0.000 0.215 412 E C 1.876 178.414 176.600 -0.103 0.000 1.055 412 E CA 2.091 58.421 56.400 -0.117 0.000 0.870 412 E CB -0.268 29.392 29.700 -0.066 0.000 0.764 412 E HN 0.278 nan 8.360 nan 0.000 0.463 413 T N -0.961 113.509 114.554 -0.141 0.000 3.055 413 T HA 0.025 4.375 4.350 0.000 0.000 0.265 413 T C 1.408 176.043 174.700 -0.109 0.000 1.111 413 T CA 0.592 62.618 62.100 -0.122 0.000 1.118 413 T CB 0.340 69.019 68.868 -0.316 0.000 0.909 413 T HN -0.038 nan 8.240 nan 0.000 0.501 414 V N -0.715 119.121 119.914 -0.130 0.000 3.368 414 V HA 0.214 4.334 4.120 0.000 0.000 0.255 414 V C 2.021 177.993 176.094 -0.205 0.000 1.466 414 V CA 0.251 62.474 62.300 -0.128 0.000 1.095 414 V CB 1.030 32.796 31.823 -0.094 0.000 0.899 414 V HN 0.240 nan 8.190 nan 0.000 0.440 415 V N 0.542 120.265 119.914 -0.317 0.000 2.426 415 V HA 0.065 4.185 4.120 0.000 0.000 0.242 415 V C 2.518 178.394 176.094 -0.364 0.000 1.036 415 V CA 2.201 64.160 62.300 -0.568 0.000 1.044 415 V CB -0.787 30.452 31.823 -0.973 0.000 0.688 415 V HN 0.534 nan 8.190 nan 0.000 0.462 416 G N 1.608 110.266 108.800 -0.237 0.000 2.464 416 G HA2 -0.099 3.861 3.960 0.000 0.000 0.214 416 G HA3 -0.099 3.861 3.960 0.000 0.000 0.214 416 G C 0.731 175.581 174.900 -0.083 0.000 1.218 416 G CA 1.097 46.120 45.100 -0.129 0.000 0.794 416 G HN 0.529 nan 8.290 nan 0.000 0.542 417 I N 0.757 121.284 120.570 -0.072 0.000 3.194 417 I HA 0.359 4.529 4.170 0.000 0.000 0.283 417 I C -1.934 174.159 176.117 -0.039 0.000 1.199 417 I CA -3.348 57.927 61.300 -0.042 0.000 1.328 417 I CB -0.573 37.411 38.000 -0.027 0.000 1.404 417 I HN 0.013 nan 8.210 nan 0.000 0.618 418 P HA 0.163 nan 4.420 nan 0.000 0.276 418 P C 0.817 178.110 177.300 -0.012 0.000 1.252 418 P CA -0.468 62.624 63.100 -0.014 0.000 0.802 418 P CB 0.979 32.676 31.700 -0.006 0.000 1.035 419 V N 0.358 120.268 119.914 -0.007 0.000 2.392 419 V HA -0.227 3.893 4.120 0.000 0.000 0.249 419 V C 2.482 178.578 176.094 0.002 0.000 1.059 419 V CA 2.485 64.782 62.300 -0.004 0.000 1.051 419 V CB -1.948 29.875 31.823 0.000 0.000 0.658 419 V HN 0.621 nan 8.190 nan 0.000 0.455 420 T N 0.366 114.923 114.554 0.004 0.000 2.544 420 T HA -0.300 4.050 4.350 0.000 0.000 0.264 420 T C 2.062 176.770 174.700 0.014 0.000 1.096 420 T CA 2.330 64.436 62.100 0.009 0.000 1.181 420 T CB -0.334 68.538 68.868 0.007 0.000 0.864 420 T HN 0.460 nan 8.240 nan 0.000 0.415 421 R N 0.932 121.440 120.500 0.013 0.000 2.091 421 R HA -0.042 4.298 4.340 0.000 0.000 0.238 421 R C 2.840 179.157 176.300 0.028 0.000 1.136 421 R CA 1.208 57.321 56.100 0.021 0.000 0.959 421 R CB -0.704 29.605 30.300 0.015 0.000 0.856 421 R HN 0.416 nan 8.270 nan 0.000 0.437 422 A N 0.974 123.800 122.820 0.010 0.000 1.870 422 A HA -0.227 4.093 4.320 0.000 0.000 0.219 422 A C 2.411 180.003 177.584 0.013 0.000 1.224 422 A CA 2.301 54.338 52.037 -0.000 0.000 0.650 422 A CB -0.963 18.026 19.000 -0.019 0.000 0.836 422 A HN 0.152 nan 8.150 nan 0.000 0.454 423 V N 0.421 120.345 119.914 0.017 0.000 2.295 423 V HA -0.258 3.862 4.120 0.000 0.000 0.246 423 V C 2.228 178.352 176.094 0.050 0.000 1.049 423 V CA 2.201 64.516 62.300 0.025 0.000 1.024 423 V CB -1.058 30.777 31.823 0.021 0.000 0.648 423 V HN 0.516 nan 8.190 nan 0.000 0.447 424 D N 0.619 121.053 120.400 0.057 0.000 2.154 424 D HA -0.210 4.430 4.640 0.000 0.000 0.190 424 D C 2.039 178.420 176.300 0.136 0.000 1.003 424 D CA 1.755 55.805 54.000 0.082 0.000 0.849 424 D CB -0.478 40.365 40.800 0.072 0.000 0.942 424 D HN 0.416 nan 8.370 nan 0.000 0.446 425 N N 0.575 119.366 118.700 0.153 0.000 2.025 425 N HA -0.138 4.602 4.740 0.000 0.000 0.194 425 N C 2.216 177.782 175.510 0.094 0.000 1.044 425 N CA 0.460 53.664 53.050 0.256 0.000 0.851 425 N CB -0.820 37.785 38.487 0.198 0.000 1.036 425 N HN 0.227 nan 8.380 nan 0.000 0.422 426 L N 0.772 122.011 121.223 0.028 0.000 2.013 426 L HA -0.199 4.141 4.340 0.000 0.000 0.212 426 L C 2.175 179.127 176.870 0.136 0.000 1.073 426 L CA 1.094 55.963 54.840 0.048 0.000 0.753 426 L CB -0.262 41.818 42.059 0.034 0.000 0.890 426 L HN 0.017 nan 8.230 nan 0.000 0.432 427 V N -0.640 119.342 119.914 0.112 0.000 2.379 427 V HA -0.218 3.902 4.120 0.000 0.000 0.245 427 V C 2.107 178.279 176.094 0.130 0.000 1.044 427 V CA 1.653 64.015 62.300 0.103 0.000 1.036 427 V CB -0.809 31.058 31.823 0.074 0.000 0.664 427 V HN 0.464 nan 8.190 nan 0.000 0.453 428 N N -0.426 118.385 118.700 0.185 0.000 2.061 428 N HA -0.243 4.497 4.740 0.000 0.000 0.193 428 N C 1.392 177.077 175.510 0.291 0.000 1.030 428 N CA 1.846 55.050 53.050 0.256 0.000 0.856 428 N CB -0.564 38.163 38.487 0.399 0.000 1.023 428 N HN 0.700 nan 8.380 nan 0.000 0.424 429 W N 2.248 123.552 121.300 0.007 0.000 2.363 429 W HA 0.008 4.668 4.660 0.000 0.000 0.296 429 W C 1.664 178.201 176.519 0.030 0.000 1.212 429 W CA 0.949 58.232 57.345 -0.103 0.000 1.260 429 W CB -0.018 29.161 29.460 -0.469 0.000 1.131 429 W HN -0.058 nan 8.180 nan 0.000 0.530 430 R N -0.411 120.106 120.500 0.028 0.000 2.316 430 R HA -0.027 4.313 4.340 0.000 0.000 0.202 430 R C 1.742 177.967 176.300 -0.125 0.000 1.029 430 R CA 1.503 57.541 56.100 -0.103 0.000 1.018 430 R CB -0.376 29.934 30.300 0.016 0.000 0.888 430 R HN 0.331 nan 8.270 nan 0.000 0.471 431 T N -2.906 111.614 114.554 -0.056 0.000 3.361 431 T HA 0.436 4.786 4.350 0.000 0.000 0.241 431 T C 0.854 175.541 174.700 -0.021 0.000 0.998 431 T CA 0.993 63.065 62.100 -0.046 0.000 1.215 431 T CB 0.467 69.331 68.868 -0.006 0.000 1.196 431 T HN 0.162 nan 8.240 nan 0.000 0.376 432 A N 0.616 123.466 122.820 0.049 0.000 3.522 432 A HA 0.597 4.917 4.320 0.000 0.000 0.113 432 A C 1.664 179.317 177.584 0.115 0.000 1.309 432 A CA 1.299 53.382 52.037 0.075 0.000 1.277 432 A CB -1.376 17.643 19.000 0.032 0.000 0.984 432 A HN 1.811 nan 8.150 nan 0.000 0.456 433 A N -1.170 121.696 122.820 0.076 0.000 5.264 433 A HA -0.050 4.270 4.320 0.000 0.000 0.342 433 A C 2.606 180.232 177.584 0.070 0.000 1.706 433 A CA 3.627 55.708 52.037 0.074 0.000 0.706 433 A CB -1.977 17.078 19.000 0.092 0.000 1.455 433 A HN 2.541 nan 8.150 nan 0.000 0.402 434 G N -2.986 105.863 108.800 0.081 0.000 2.622 434 G HA2 0.214 4.174 3.960 0.000 0.000 0.206 434 G HA3 0.214 4.174 3.960 0.000 0.000 0.206 434 G C 1.613 176.494 174.900 -0.031 0.000 1.458 434 G CA 1.833 46.949 45.100 0.026 0.000 0.919 434 G HN 1.344 nan 8.290 nan 0.000 0.508 435 S N -0.098 115.509 115.700 -0.155 0.000 2.404 435 S HA 0.062 4.532 4.470 0.000 0.000 0.223 435 S C 0.952 175.393 174.600 -0.264 0.000 1.040 435 S CA 0.428 58.437 58.200 -0.318 0.000 0.957 435 S CB -0.204 62.640 63.200 -0.594 0.000 0.826 435 S HN 0.427 nan 8.310 nan 0.000 0.491 436 Y N 2.131 122.505 120.300 0.122 0.000 2.826 436 Y HA 0.368 4.918 4.550 0.000 0.000 0.371 436 Y C 1.753 177.743 175.900 0.149 0.000 1.252 436 Y CA -0.535 57.678 58.100 0.189 0.000 1.813 436 Y CB -0.764 37.918 38.460 0.370 0.000 1.913 436 Y HN 0.082 nan 8.280 nan 0.000 0.447 437 T N -1.046 113.614 114.554 0.177 0.000 2.937 437 T HA -0.115 4.235 4.350 0.000 0.000 0.260 437 T C 1.054 175.822 174.700 0.114 0.000 1.051 437 T CA 2.010 64.183 62.100 0.121 0.000 1.141 437 T CB 0.082 68.990 68.868 0.067 0.000 0.879 437 T HN 0.534 nan 8.240 nan 0.000 0.459 438 D N 1.754 122.228 120.400 0.125 0.000 2.154 438 D HA 0.009 4.649 4.640 0.000 0.000 0.211 438 D C 0.908 177.295 176.300 0.146 0.000 0.977 438 D CA 0.603 54.667 54.000 0.107 0.000 0.869 438 D CB -0.444 40.410 40.800 0.091 0.000 1.022 438 D HN 0.317 nan 8.370 nan 0.000 0.461 439 N N 2.325 121.157 118.700 0.220 0.000 3.254 439 N HA 0.027 4.767 4.740 0.000 0.000 0.308 439 N C -0.333 175.422 175.510 0.409 0.000 1.281 439 N CA -0.020 53.210 53.050 0.300 0.000 1.212 439 N CB -0.481 38.202 38.487 0.328 0.000 1.478 439 N HN 0.464 nan 8.380 nan 0.000 0.548 440 N N -0.221 118.590 118.700 0.184 0.000 2.434 440 N HA 0.115 4.855 4.740 0.000 0.000 0.266 440 N C -0.530 174.801 175.510 -0.298 0.000 1.223 440 N CA -0.412 52.597 53.050 -0.068 0.000 0.972 440 N CB 0.843 39.292 38.487 -0.063 0.000 1.207 440 N HN 0.025 nan 8.380 nan 0.000 0.525 441 F N 0.177 119.514 119.950 -1.021 0.000 2.850 441 F HA 0.297 4.824 4.527 0.000 0.000 0.329 441 F C 0.202 175.662 175.800 -0.566 0.000 1.182 441 F CA -1.101 56.330 58.000 -0.948 0.000 1.270 441 F CB -0.691 37.153 39.000 -1.927 0.000 0.979 441 F HN 0.439 nan 8.300 nan 0.000 0.506 442 N N 3.380 121.805 118.700 -0.459 0.000 3.027 442 N HA 0.072 4.812 4.740 0.000 0.000 0.309 442 N C -0.244 175.036 175.510 -0.383 0.000 1.222 442 N CA 0.283 53.110 53.050 -0.372 0.000 1.187 442 N CB -0.645 37.716 38.487 -0.210 0.000 1.458 442 N HN 0.593 nan 8.380 nan 0.000 0.535 443 I N -2.653 117.573 120.570 -0.574 0.000 3.206 443 I HA 0.614 4.784 4.170 0.000 0.000 0.313 443 I C -0.392 175.484 176.117 -0.401 0.000 1.103 443 I CA -1.012 60.016 61.300 -0.454 0.000 0.985 443 I CB 2.045 39.728 38.000 -0.528 0.000 1.240 443 I HN -0.041 nan 8.210 nan 0.000 0.464 444 S N 2.002 117.543 115.700 -0.265 0.000 2.488 444 S HA 0.316 4.786 4.470 0.000 0.000 0.151 444 S C -0.845 173.684 174.600 -0.119 0.000 1.401 444 S CA -0.371 57.717 58.200 -0.187 0.000 1.221 444 S CB 0.226 63.341 63.200 -0.141 0.000 1.407 444 S HN 0.832 nan 8.310 nan 0.000 0.406 445 S N 1.513 117.150 115.700 -0.105 0.000 2.565 445 S HA 0.469 4.939 4.470 0.000 0.000 0.290 445 S C 1.517 176.114 174.600 -0.005 0.000 1.150 445 S CA 0.188 58.377 58.200 -0.018 0.000 1.058 445 S CB 1.406 64.613 63.200 0.012 0.000 1.032 445 S HN 0.780 nan 8.310 nan 0.000 0.510 446 T N 2.262 116.826 114.554 0.018 0.000 3.072 446 T HA 0.029 4.379 4.350 0.000 0.000 0.266 446 T C 0.826 175.379 174.700 -0.246 0.000 1.127 446 T CA 0.884 62.911 62.100 -0.121 0.000 1.107 446 T CB -0.471 68.287 68.868 -0.184 0.000 0.910 446 T HN 0.721 nan 8.240 nan 0.000 0.513 447 Y N 1.337 121.593 120.300 -0.074 0.000 2.478 447 Y HA 0.621 5.171 4.550 0.000 0.000 0.261 447 Y C 1.546 177.399 175.900 -0.079 0.000 1.127 447 Y CA -0.697 57.354 58.100 -0.081 0.000 1.288 447 Y CB 0.037 38.430 38.460 -0.112 0.000 1.084 447 Y HN 0.319 nan 8.280 nan 0.000 0.530 448 A N 1.168 124.020 122.820 0.053 0.000 2.302 448 A HA 0.709 5.029 4.320 0.000 0.000 0.295 448 A C -0.075 177.529 177.584 0.033 0.000 1.235 448 A CA -0.106 51.953 52.037 0.037 0.000 0.876 448 A CB -0.334 18.663 19.000 -0.004 0.000 1.133 448 A HN 0.230 nan 8.150 nan 0.000 0.533 449 A N 3.764 126.614 122.820 0.050 0.000 2.311 449 A HA 0.623 4.943 4.320 0.000 0.000 0.306 449 A C -0.061 177.563 177.584 0.067 0.000 1.189 449 A CA -0.462 51.596 52.037 0.035 0.000 0.791 449 A CB 0.355 19.360 19.000 0.009 0.000 1.172 449 A HN 1.031 nan 8.150 nan 0.000 0.481 450 I N 0.755 121.379 120.570 0.091 0.000 3.210 450 I HA 0.662 4.832 4.170 0.000 0.000 0.316 450 I C -1.007 175.114 176.117 0.007 0.000 1.067 450 I CA -0.541 60.808 61.300 0.082 0.000 1.047 450 I CB 1.979 40.096 38.000 0.195 0.000 1.352 450 I HN 0.709 nan 8.210 nan 0.000 0.565 451 D N 1.313 121.685 120.400 -0.046 0.000 2.738 451 D HA 0.436 5.076 4.640 0.000 0.000 0.218 451 D C -0.115 176.054 176.300 -0.218 0.000 1.345 451 D CA -0.147 53.783 54.000 -0.118 0.000 0.943 451 D CB 1.689 42.409 40.800 -0.133 0.000 1.514 451 D HN 0.620 nan 8.370 nan 0.000 0.585 452 G N 3.043 111.734 108.800 -0.182 0.000 2.759 452 G HA2 0.138 4.098 3.960 0.000 0.000 0.208 452 G HA3 0.138 4.098 3.960 0.000 0.000 0.208 452 G C 0.442 175.259 174.900 -0.138 0.000 1.076 452 G CA 0.020 45.047 45.100 -0.122 0.000 0.789 452 G HN 0.564 nan 8.290 nan 0.000 0.546 453 N N -1.884 116.719 118.700 -0.162 0.000 3.550 453 N HA 0.511 5.251 4.740 0.000 0.000 0.357 453 N C -1.566 173.781 175.510 -0.273 0.000 1.585 453 N CA -0.862 52.090 53.050 -0.163 0.000 0.651 453 N CB 0.970 39.442 38.487 -0.025 0.000 2.273 453 N HN 0.005 nan 8.380 nan 0.000 0.631 454 Y N -0.046 120.274 120.300 0.033 0.000 2.441 454 Y HA 0.286 4.835 4.550 0.000 0.000 0.334 454 Y C -0.668 175.474 175.900 0.403 0.000 1.061 454 Y CA -1.061 57.107 58.100 0.113 0.000 1.032 454 Y CB 2.335 40.785 38.460 -0.017 0.000 1.266 454 Y HN 0.388 nan 8.280 nan 0.000 0.441 455 K N 2.853 123.616 120.400 0.606 0.000 2.118 455 K HA 0.231 4.551 4.320 0.000 0.000 0.264 455 K C -1.790 175.084 176.600 0.457 0.000 1.000 455 K CA -0.442 56.134 56.287 0.481 0.000 0.929 455 K CB 0.944 33.609 32.500 0.274 0.000 1.021 455 K HN 0.776 nan 8.250 nan 0.000 0.463 456 Y N 3.090 123.338 120.300 -0.088 0.000 2.587 456 Y HA 0.179 4.729 4.550 0.000 0.000 0.328 456 Y C -0.187 175.549 175.900 -0.273 0.000 0.980 456 Y CA -0.315 57.418 58.100 -0.613 0.000 1.272 456 Y CB 0.916 38.611 38.460 -1.275 0.000 1.094 456 Y HN 0.707 nan 8.280 nan 0.000 0.503 457 Q N 3.215 122.793 119.800 -0.369 0.000 2.166 457 Q HA 0.327 4.667 4.340 0.000 0.000 0.226 457 Q C -1.612 174.228 176.000 -0.266 0.000 0.989 457 Q CA -0.986 54.702 55.803 -0.192 0.000 0.966 457 Q CB 1.461 30.165 28.738 -0.057 0.000 1.173 457 Q HN 0.712 nan 8.270 nan 0.000 0.509 458 Y N 0.506 120.681 120.300 -0.209 0.000 2.377 458 Y HA 0.298 4.848 4.550 0.000 0.000 0.339 458 Y C -1.209 174.623 175.900 -0.114 0.000 1.011 458 Y CA -0.909 57.078 58.100 -0.188 0.000 1.093 458 Y CB 1.627 40.010 38.460 -0.129 0.000 1.201 458 Y HN 0.529 nan 8.280 nan 0.000 0.455 459 D N 6.400 126.291 120.400 -0.848 0.000 2.499 459 D HA 0.075 4.715 4.640 0.000 0.000 0.225 459 D C 0.747 176.550 176.300 -0.828 0.000 1.124 459 D CA -0.341 53.309 54.000 -0.583 0.000 0.938 459 D CB 0.738 41.337 40.800 -0.335 0.000 1.014 459 D HN 0.837 nan 8.370 nan 0.000 0.517 460 K N 2.397 122.415 120.400 -0.635 0.000 2.362 460 K HA -0.224 4.096 4.320 0.000 0.000 0.202 460 K C 0.380 176.718 176.600 -0.437 0.000 1.045 460 K CA 1.081 57.123 56.287 -0.409 0.000 0.936 460 K CB -0.153 32.237 32.500 -0.182 0.000 0.747 460 K HN 0.352 nan 8.250 nan 0.000 0.467 461 Y N 1.633 121.786 120.300 -0.244 0.000 2.186 461 Y HA 0.044 4.594 4.550 0.000 0.000 0.286 461 Y C 2.230 178.012 175.900 -0.197 0.000 1.109 461 Y CA 0.985 58.959 58.100 -0.210 0.000 1.099 461 Y CB -0.435 37.847 38.460 -0.298 0.000 1.030 461 Y HN 0.085 nan 8.280 nan 0.000 0.495 462 N N 0.210 118.876 118.700 -0.057 0.000 2.512 462 N HA -0.124 4.616 4.740 0.000 0.000 0.183 462 N C -0.198 175.237 175.510 -0.124 0.000 1.073 462 N CA 1.526 54.522 53.050 -0.089 0.000 0.911 462 N CB -0.328 38.100 38.487 -0.099 0.000 0.964 462 N HN 0.316 nan 8.380 nan 0.000 0.447 463 D N -0.323 119.942 120.400 -0.225 0.000 2.739 463 D HA -0.143 4.497 4.640 0.000 0.000 0.240 463 D C -1.382 174.803 176.300 -0.191 0.000 1.114 463 D CA 0.302 54.166 54.000 -0.226 0.000 0.695 463 D CB -1.079 39.692 40.800 -0.049 0.000 1.078 463 D HN -0.049 nan 8.370 nan 0.000 0.434 464 V N 0.142 119.863 119.914 -0.322 0.000 3.049 464 V HA 0.543 4.663 4.120 0.000 0.000 0.309 464 V C 0.296 176.235 176.094 -0.259 0.000 1.148 464 V CA -1.295 60.893 62.300 -0.188 0.000 0.990 464 V CB 2.166 33.911 31.823 -0.129 0.000 1.039 464 V HN 0.146 nan 8.190 nan 0.000 0.430 465 N N 3.009 121.606 118.700 -0.173 0.000 2.514 465 N HA 0.531 5.271 4.740 0.000 0.000 0.277 465 N C -0.388 174.801 175.510 -0.536 0.000 1.126 465 N CA -0.218 52.601 53.050 -0.385 0.000 0.978 465 N CB 1.430 39.743 38.487 -0.289 0.000 1.106 465 N HN 0.740 nan 8.380 nan 0.000 0.461 466 R N 1.498 121.528 120.500 -0.783 0.000 2.626 466 R HA 0.270 4.610 4.340 0.000 0.000 0.274 466 R C -1.499 174.510 176.300 -0.485 0.000 1.031 466 R CA -0.672 55.153 56.100 -0.458 0.000 0.898 466 R CB 1.143 31.304 30.300 -0.233 0.000 1.222 466 R HN 0.467 nan 8.270 nan 0.000 0.455 467 W N 4.238 125.487 121.300 -0.085 0.000 2.322 467 W HA 0.383 5.043 4.660 0.000 0.000 0.307 467 W C 0.121 176.604 176.519 -0.060 0.000 1.220 467 W CA -0.278 57.071 57.345 0.007 0.000 1.210 467 W CB 1.619 31.107 29.460 0.047 0.000 1.223 467 W HN 0.310 nan 8.180 nan 0.000 0.511 468 V N 2.029 122.093 119.914 0.251 0.000 2.876 468 V HA 0.641 4.761 4.120 0.000 0.000 0.312 468 V C -2.437 173.832 176.094 0.292 0.000 1.085 468 V CA -3.509 58.880 62.300 0.148 0.000 0.945 468 V CB 1.771 33.660 31.823 0.110 0.000 1.017 468 V HN 0.321 nan 8.190 nan 0.000 0.428 469 P HA 0.028 nan 4.420 nan 0.000 0.264 469 P C 0.352 177.852 177.300 0.334 0.000 1.193 469 P CA 0.089 63.575 63.100 0.644 0.000 0.763 469 P CB 1.176 33.109 31.700 0.389 0.000 0.810 470 L N 4.714 126.060 121.223 0.205 0.000 2.240 470 L HA -0.027 4.313 4.340 0.000 0.000 0.211 470 L C 2.447 179.350 176.870 0.055 0.000 1.106 470 L CA 1.723 56.626 54.840 0.104 0.000 0.793 470 L CB -1.705 40.376 42.059 0.036 0.000 0.927 470 L HN 0.438 nan 8.230 nan 0.000 0.446 471 A N 0.046 122.874 122.820 0.014 0.000 1.884 471 A HA -0.291 4.029 4.320 0.000 0.000 0.219 471 A C 2.514 180.135 177.584 0.061 0.000 1.197 471 A CA 2.395 54.441 52.037 0.014 0.000 0.637 471 A CB -1.307 17.692 19.000 -0.000 0.000 0.827 471 A HN 0.541 nan 8.150 nan 0.000 0.450 472 A N -0.666 122.209 122.820 0.093 0.000 1.971 472 A HA -0.325 3.995 4.320 0.000 0.000 0.222 472 A C 1.959 179.660 177.584 0.196 0.000 1.182 472 A CA 2.427 54.542 52.037 0.129 0.000 0.649 472 A CB -0.664 18.413 19.000 0.129 0.000 0.818 472 A HN 0.640 nan 8.150 nan 0.000 0.458 473 D N -0.030 120.459 120.400 0.148 0.000 2.106 473 D HA -0.108 4.532 4.640 0.000 0.000 0.203 473 D C 2.063 178.308 176.300 -0.091 0.000 0.977 473 D CA 1.517 55.590 54.000 0.122 0.000 0.844 473 D CB -0.312 40.572 40.800 0.140 0.000 1.002 473 D HN 0.580 nan 8.370 nan 0.000 0.461 474 I N -0.607 119.916 120.570 -0.077 0.000 2.399 474 I HA -0.241 3.929 4.170 0.000 0.000 0.254 474 I C 2.242 178.288 176.117 -0.119 0.000 1.146 474 I CA 1.655 62.873 61.300 -0.137 0.000 1.412 474 I CB -0.448 37.513 38.000 -0.065 0.000 1.076 474 I HN -0.096 nan 8.210 nan 0.000 0.432 475 A N 1.919 124.742 122.820 0.005 0.000 1.902 475 A HA -0.033 4.287 4.320 0.000 0.000 0.217 475 A C 2.432 180.096 177.584 0.133 0.000 1.181 475 A CA 1.829 53.930 52.037 0.106 0.000 0.623 475 A CB -1.581 17.529 19.000 0.183 0.000 0.818 475 A HN 0.563 nan 8.150 nan 0.000 0.443 476 G N -0.718 108.118 108.800 0.060 0.000 2.422 476 G HA2 -0.058 3.902 3.960 0.000 0.000 0.218 476 G HA3 -0.058 3.902 3.960 0.000 0.000 0.218 476 G C 1.333 175.947 174.900 -0.477 0.000 1.140 476 G CA 0.957 45.833 45.100 -0.374 0.000 0.775 476 G HN 0.422 nan 8.290 nan 0.000 0.545 477 L N 0.347 121.130 121.223 -0.732 0.000 2.456 477 L HA 0.091 4.431 4.340 0.000 0.000 0.224 477 L C 2.307 179.042 176.870 -0.225 0.000 1.148 477 L CA 0.774 55.259 54.840 -0.592 0.000 0.825 477 L CB -0.320 41.418 42.059 -0.534 0.000 0.937 477 L HN 0.258 nan 8.230 nan 0.000 0.450 478 C N -2.167 117.048 119.300 -0.141 0.000 2.541 478 C HA 0.205 4.665 4.460 0.000 0.000 0.284 478 C C 2.853 177.832 174.990 -0.018 0.000 1.341 478 C CA 0.184 59.172 59.018 -0.050 0.000 1.732 478 C CB -0.972 26.763 27.740 -0.008 0.000 2.126 478 C HN 0.626 nan 8.230 nan 0.000 0.505 479 A N 0.906 123.726 122.820 -0.001 0.000 2.042 479 A HA -0.184 4.136 4.320 0.000 0.000 0.222 479 A C 2.086 179.671 177.584 0.003 0.000 1.167 479 A CA 1.604 53.655 52.037 0.023 0.000 0.649 479 A CB -0.370 18.648 19.000 0.030 0.000 0.809 479 A HN 0.560 nan 8.150 nan 0.000 0.457 480 R N -0.178 120.312 120.500 -0.017 0.000 1.633 480 R HA 0.046 4.386 4.340 0.000 0.000 0.129 480 R C 0.440 176.739 176.300 -0.001 0.000 0.840 480 R CA 0.841 56.942 56.100 0.002 0.000 1.694 480 R CB -1.587 28.725 30.300 0.020 0.000 0.620 480 R HN 0.357 nan 8.270 nan 0.000 0.667 481 T N 2.803 117.352 114.554 -0.007 0.000 2.777 481 T HA -0.088 4.262 4.350 0.000 0.000 0.273 481 T C 0.084 174.782 174.700 -0.004 0.000 1.016 481 T CA 0.482 62.579 62.100 -0.006 0.000 1.156 481 T CB -0.261 68.599 68.868 -0.014 0.000 1.019 481 T HN 0.253 nan 8.240 nan 0.000 0.503 482 D N 1.682 122.082 120.400 0.000 0.000 3.343 482 D HA -0.187 4.453 4.640 0.000 0.000 0.231 482 D C 0.309 176.613 176.300 0.007 0.000 1.749 482 D CA 1.383 55.384 54.000 0.002 0.000 1.081 482 D CB -0.487 40.312 40.800 -0.002 0.000 0.753 482 D HN 0.774 nan 8.370 nan 0.000 0.889 483 N N -0.518 118.188 118.700 0.009 0.000 2.483 483 N HA 0.589 5.329 4.740 0.000 0.000 0.285 483 N C -0.242 175.279 175.510 0.018 0.000 1.210 483 N CA -0.519 52.541 53.050 0.016 0.000 0.931 483 N CB 1.123 39.622 38.487 0.020 0.000 1.220 483 N HN 0.435 nan 8.380 nan 0.000 0.542 497 G N 1.900 110.701 108.800 0.002 0.000 3.313 497 G HA2 -0.134 3.826 3.960 0.000 0.000 0.659 497 G HA3 -0.134 3.826 3.960 0.000 0.000 0.659 497 G C -0.746 174.172 174.900 0.031 0.000 1.286 497 G CA -1.014 44.095 45.100 0.016 0.000 1.077 497 G HN 0.039 nan 8.290 nan 0.000 0.551 498 Q N 0.477 120.300 119.800 0.039 0.000 2.394 498 Q HA 0.297 4.637 4.340 0.000 0.000 0.303 498 Q C 1.457 177.509 176.000 0.087 0.000 1.117 498 Q CA 0.241 56.075 55.803 0.052 0.000 0.966 498 Q CB 0.342 29.107 28.738 0.045 0.000 1.275 498 Q HN 1.016 nan 8.270 nan 0.000 0.429 499 I N 1.630 122.259 120.570 0.098 0.000 2.677 499 I HA 0.094 4.264 4.170 0.000 0.000 0.305 499 I C 0.672 176.876 176.117 0.146 0.000 0.988 499 I CA -0.361 61.037 61.300 0.164 0.000 1.260 499 I CB 0.216 38.302 38.000 0.144 0.000 1.410 499 I HN 0.742 nan 8.210 nan 0.000 0.523 500 L N 2.720 124.047 121.223 0.174 0.000 1.982 500 L HA -0.116 4.224 4.340 0.000 0.000 0.206 500 L C 1.332 178.229 176.870 0.045 0.000 1.078 500 L CA 1.701 56.577 54.840 0.059 0.000 0.749 500 L CB -0.716 41.308 42.059 -0.057 0.000 0.894 500 L HN 0.678 nan 8.230 nan 0.000 0.436 501 N N -1.151 117.584 118.700 0.059 0.000 2.214 501 N HA 0.150 4.890 4.740 0.000 0.000 0.214 501 N C -0.093 175.452 175.510 0.058 0.000 1.132 501 N CA -0.150 52.928 53.050 0.046 0.000 0.856 501 N CB 0.041 38.557 38.487 0.048 0.000 1.020 501 N HN -0.052 nan 8.380 nan 0.000 0.509 502 V N 1.734 121.693 119.914 0.075 0.000 3.178 502 V HA -0.005 4.115 4.120 0.000 0.000 0.306 502 V C 1.489 177.621 176.094 0.065 0.000 1.107 502 V CA 0.485 62.833 62.300 0.081 0.000 1.195 502 V CB 0.642 32.524 31.823 0.098 0.000 0.993 502 V HN 0.464 nan 8.190 nan 0.000 0.493 503 I N -0.896 119.722 120.570 0.080 0.000 4.453 503 I HA 0.555 4.725 4.170 0.000 0.000 0.342 503 I C -0.119 176.049 176.117 0.086 0.000 1.341 503 I CA -0.169 61.179 61.300 0.079 0.000 1.217 503 I CB 0.193 38.247 38.000 0.090 0.000 1.545 503 I HN 0.619 nan 8.210 nan 0.000 0.557 504 K N 1.703 122.157 120.400 0.090 0.000 2.806 504 K HA 0.401 4.721 4.320 0.000 0.000 0.293 504 K C -2.289 174.406 176.600 0.157 0.000 1.135 504 K CA -0.552 55.771 56.287 0.060 0.000 0.960 504 K CB 1.454 33.886 32.500 -0.114 0.000 1.374 504 K HN 0.259 nan 8.250 nan 0.000 0.400 505 L N 2.751 124.101 121.223 0.212 0.000 2.341 505 L HA 0.561 4.901 4.340 0.000 0.000 0.267 505 L C 1.376 178.470 176.870 0.373 0.000 1.009 505 L CA -0.586 54.450 54.840 0.328 0.000 0.819 505 L CB 1.762 43.939 42.059 0.195 0.000 1.323 505 L HN 0.933 nan 8.230 nan 0.000 0.425 506 A N 3.000 126.038 122.820 0.364 0.000 1.948 506 A HA -0.048 4.272 4.320 0.000 0.000 0.220 506 A C 0.784 178.401 177.584 0.056 0.000 1.177 506 A CA 1.479 53.563 52.037 0.079 0.000 0.636 506 A CB -0.487 18.425 19.000 -0.147 0.000 0.815 506 A HN 0.628 nan 8.150 nan 0.000 0.449 507 I N -4.721 115.888 120.570 0.064 0.000 2.769 507 I HA 0.805 4.975 4.170 0.000 0.000 0.298 507 I C -1.379 174.768 176.117 0.049 0.000 1.128 507 I CA -0.752 60.571 61.300 0.039 0.000 1.031 507 I CB 2.368 40.374 38.000 0.010 0.000 1.235 507 I HN 0.041 nan 8.210 nan 0.000 0.423 508 E N 2.680 122.903 120.200 0.039 0.000 2.347 508 E HA 0.268 4.618 4.350 0.000 0.000 0.285 508 E C -0.517 176.098 176.600 0.025 0.000 0.925 508 E CA -0.166 56.257 56.400 0.037 0.000 0.779 508 E CB 2.633 32.361 29.700 0.047 0.000 1.233 508 E HN 0.888 nan 8.360 nan 0.000 0.414 509 T N -1.070 113.496 114.554 0.021 0.000 3.075 509 T HA 0.343 4.693 4.350 0.000 0.000 0.251 509 T C -1.121 173.588 174.700 0.014 0.000 0.979 509 T CA -0.036 62.076 62.100 0.020 0.000 1.033 509 T CB -0.300 68.580 68.868 0.021 0.000 1.104 509 T HN 0.358 nan 8.240 nan 0.000 0.473 510 P HA 0.000 nan 4.420 nan 0.000 0.216 510 P CA 0.000 63.107 63.100 0.012 0.000 0.800 510 P CB 0.000 31.706 31.700 0.011 0.000 0.726