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_E 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 -0.553 174.973 175.510 0.027 0.000 1.116 22 N CA 1.557 54.620 53.050 0.022 0.000 0.727 22 N CB -1.916 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 -3.887 111.830 115.700 0.030 0.000 3.807 23 S HA -0.224 4.246 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 -2.458 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 -0.762 113.820 114.554 0.046 0.000 3.704 24 T HA -0.111 4.239 4.350 0.000 0.000 0.388 24 T C 0.827 175.568 174.700 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 0.394 4.354 3.960 0.000 0.000 0.288 25 G HA3 0.394 4.354 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 70.312 68.868 0.056 0.000 0.920 26 T HN 0.652 nan 8.240 nan 0.000 0.470 27 A N 2.977 125.795 122.820 -0.003 0.000 2.240 27 A HA 0.924 5.244 4.320 0.000 0.000 0.292 27 A C 0.067 177.437 177.584 -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 19.096 19.000 -0.589 0.000 1.167 27 A HN 1.050 nan 8.150 nan 0.000 0.503 28 A N -0.614 121.893 122.820 -0.521 0.000 2.465 28 A HA 0.611 4.931 4.320 0.000 0.000 0.292 28 A C -1.352 175.939 177.584 -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 19.152 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 0.039 54.762 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 1.465 nan 8.230 nan 0.000 0.407 30 A N 2.876 125.016 122.820 -1.134 0.000 2.422 30 A HA 1.005 5.325 4.320 0.000 0.000 0.302 30 A C -0.410 176.682 177.584 -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 -2.001 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 4.429 3.960 0.000 0.000 0.297 31 G HA3 0.470 4.429 3.960 0.000 0.000 0.297 31 G C -1.618 172.295 174.900 -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 0.049 119.286 120.400 -1.938 0.000 2.276 32 K HA 0.610 4.930 4.320 0.000 0.000 0.283 32 K C -1.179 174.751 176.600 -1.117 0.000 1.044 32 K CA 0.106 55.684 56.287 -1.181 0.000 0.944 32 K CB 1.101 33.147 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 1.569 177.389 175.800 0.034 0.000 1.069 33 F CA -1.013 56.968 58.000 -0.031 0.000 0.953 33 F CB 1.906 40.947 39.000 0.069 0.000 1.322 33 F HN 0.487 nan 8.300 nan 0.000 0.479 34 Q N 0.716 120.725 119.800 0.348 0.000 2.435 34 Q HA -0.024 4.316 4.340 0.000 0.000 0.207 34 Q C -0.835 175.384 176.000 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 0.576 nan 8.270 nan 0.000 0.497 35 W N -0.508 120.817 121.300 0.042 0.000 3.439 35 W HA 0.408 5.068 4.660 0.000 0.000 0.323 35 W C -0.391 175.952 176.519 -0.293 0.000 1.174 35 W CA -0.657 56.620 57.345 -0.113 0.000 1.224 35 W CB 1.208 30.563 29.460 -0.175 0.000 1.348 35 W HN 0.033 nan 8.180 nan 0.000 0.498 36 G N 4.355 112.626 108.800 -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 -2.451 171.237 174.900 -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 -0.526 176.607 177.300 -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 3.947 126.660 122.820 -0.178 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 51.253 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 -0.311 119.452 119.950 -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 -1.553 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 0.318 119.955 119.800 -0.272 0.000 2.315 40 Q HA 0.472 4.812 4.340 0.000 0.000 0.273 40 Q C -0.002 175.921 176.000 -0.129 0.000 1.053 40 Q CA -1.009 54.731 55.803 -0.104 0.000 0.817 40 Q CB 2.228 30.951 28.738 -0.024 0.000 1.326 40 Q HN 0.176 nan 8.270 nan 0.000 0.423 41 I N 2.212 122.753 120.570 -0.048 0.000 2.528 41 I HA 0.051 4.221 4.170 0.000 0.000 0.276 41 I C 0.290 176.419 176.117 0.020 0.000 1.056 41 I CA -0.127 61.149 61.300 -0.040 0.000 1.858 41 I CB -1.262 36.728 38.000 -0.016 0.000 1.448 41 I HN 0.323 nan 8.210 nan 0.000 0.776 42 K N 3.117 123.535 120.400 0.031 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 0.256 56.584 56.287 0.069 0.000 0.981 42 K CB 0.511 33.083 32.500 0.120 0.000 0.933 42 K HN 0.428 nan 8.250 nan 0.000 0.477 43 Q N 2.419 122.252 119.800 0.056 0.000 2.227 43 Q HA 0.510 4.850 4.340 0.000 0.000 0.245 43 Q C -1.242 174.782 176.000 0.040 0.000 0.926 43 Q CA -0.885 54.941 55.803 0.039 0.000 0.895 43 Q CB 1.239 30.003 28.738 0.043 0.000 1.230 43 Q HN 0.405 nan 8.270 nan 0.000 0.450 44 V N 2.568 122.488 119.914 0.010 0.000 2.709 44 V HA 0.327 4.447 4.120 0.000 0.000 0.308 44 V C -0.117 175.990 176.094 0.021 0.000 1.062 44 V CA -0.404 61.902 62.300 0.010 0.000 0.901 44 V CB 2.129 33.919 31.823 -0.055 0.000 1.003 44 V HN 1.056 nan 8.190 nan 0.000 0.425 45 T N 1.696 116.269 114.554 0.032 0.000 3.028 45 T HA 0.198 4.548 4.350 0.000 0.000 0.250 45 T C 0.525 175.250 174.700 0.042 0.000 0.979 45 T CA 0.050 62.178 62.100 0.047 0.000 1.004 45 T CB 0.254 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 1.154 119.872 118.700 0.030 0.000 2.502 46 N HA 0.322 5.062 4.740 0.000 0.000 0.280 46 N C 0.807 176.328 175.510 0.019 0.000 1.223 46 N CA -0.561 52.506 53.050 0.028 0.000 0.966 46 N CB 1.345 39.852 38.487 0.032 0.000 1.203 46 N HN 0.125 nan 8.380 nan 0.000 0.565 47 E N 0.106 120.324 120.200 0.031 0.000 2.021 47 E HA -0.044 4.306 4.350 0.000 0.000 0.189 47 E C 0.988 177.633 176.600 0.075 0.000 0.980 47 E CA 0.717 57.141 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 0.283 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 -0.178 3.942 4.120 0.000 0.000 0.269 48 V C 1.566 177.703 176.094 0.072 0.000 1.149 48 V CA 1.850 64.212 62.300 0.103 0.000 1.162 48 V CB -0.519 31.354 31.823 0.084 0.000 0.756 48 V HN 0.261 nan 8.190 nan 0.000 0.523 49 D N -0.317 120.113 120.400 0.050 0.000 2.392 49 D HA 0.014 4.654 4.640 0.000 0.000 0.206 49 D C 1.750 178.072 176.300 0.036 0.000 1.046 49 D CA 0.376 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 0.053 0.000 1.083 50 L CA 0.870 55.720 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 30.676 31.823 0.203 0.000 0.641 51 V HN 0.684 nan 8.190 nan 0.000 0.445 52 N N 0.249 118.973 118.700 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 2.624 55.673 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 0.031 174.383 174.700 -0.580 0.000 1.026 53 T CA 0.250 62.162 62.100 -0.314 0.000 1.081 53 T CB 0.252 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 0.576 120.475 119.950 -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 -1.098 56.831 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 0.108 109.017 108.800 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 0.071 0.000 1.169 55 G CA 1.134 46.350 45.100 0.193 0.000 0.771 55 G HN 0.247 nan 8.290 nan 0.000 0.598 56 Q N -0.028 119.638 119.800 -0.223 0.000 2.297 56 Q HA 0.407 4.747 4.340 0.000 0.000 0.268 56 Q C -2.773 172.891 176.000 -0.559 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 0.120 nan 4.420 nan 0.000 0.295 57 P C -0.366 176.843 177.300 -0.152 0.000 1.354 57 P CA -0.272 62.627 63.100 -0.335 0.000 0.814 57 P CB 0.667 32.130 31.700 -0.394 0.000 0.935 58 T N 0.129 114.657 114.554 -0.043 0.000 2.816 58 T HA 0.420 4.770 4.350 0.000 0.000 0.282 58 T C 1.347 176.045 174.700 -0.003 0.000 0.993 58 T CA -0.285 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 0.167 122.984 122.820 -0.005 0.000 2.248 59 A HA 0.101 4.421 4.320 0.000 0.000 0.210 59 A C 1.894 179.492 177.584 0.023 0.000 1.174 59 A CA 1.396 53.435 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 -2.083 118.136 120.200 0.032 0.000 2.511 60 E HA 0.098 4.448 4.350 0.000 0.000 0.209 60 E C 1.349 177.995 176.600 0.077 0.000 0.986 60 E CA 1.020 57.446 56.400 0.042 0.000 0.974 60 E CB 0.356 30.067 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 1.670 176.531 174.700 0.268 0.000 1.012 61 T CA 0.421 62.623 62.100 0.171 0.000 1.048 61 T CB 0.018 68.983 68.868 0.162 0.000 1.020 61 T HN 0.221 nan 8.240 nan 0.000 0.478 62 A N 2.799 125.707 122.820 0.147 0.000 1.861 62 A HA -0.361 3.959 4.320 0.000 0.000 0.248 62 A C 1.803 179.476 177.584 0.149 0.000 2.075 62 A CA 2.643 54.748 52.037 0.113 0.000 0.818 62 A CB -1.266 17.755 19.000 0.035 0.000 0.844 62 A HN 0.417 nan 8.150 nan 0.000 0.498 63 D N -2.126 118.294 120.400 0.033 0.000 2.354 63 D HA -0.078 4.562 4.640 0.000 0.000 0.216 63 D C 1.401 177.589 176.300 -0.187 0.000 0.970 63 D CA 1.187 55.116 54.000 -0.118 0.000 0.905 63 D CB -0.239 40.393 40.800 -0.280 0.000 0.903 63 D HN 0.757 nan 8.370 nan 0.000 0.508 64 Y N -1.622 118.736 120.300 0.097 0.000 2.441 64 Y HA 0.115 4.665 4.550 0.000 0.000 0.288 64 Y C 1.901 178.003 175.900 0.337 0.000 1.118 64 Y CA -0.271 57.898 58.100 0.115 0.000 1.215 64 Y CB -0.446 37.890 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 2.290 178.168 175.800 0.130 0.000 1.133 65 F CA 1.702 59.832 58.000 0.217 0.000 1.188 65 F CB -0.309 38.752 39.000 0.101 0.000 0.974 65 F HN -0.020 nan 8.300 nan 0.000 0.473 66 M N 0.281 120.144 119.600 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 2.038 57.506 55.300 0.281 0.000 1.096 66 M CB -1.253 31.463 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 1.362 124.193 122.820 0.018 0.000 1.825 68 A HA -0.041 4.279 4.320 0.000 0.000 0.214 68 A C 2.165 179.769 177.584 0.033 0.000 1.206 68 A CA 1.789 53.786 52.037 -0.067 0.000 0.609 68 A CB -1.060 17.786 19.000 -0.257 0.000 0.851 68 A HN 0.594 nan 8.150 nan 0.000 0.445 69 M N 0.843 120.389 119.600 -0.090 0.000 2.471 69 M HA -0.282 4.198 4.480 0.000 0.000 0.260 69 M C 1.590 177.964 176.300 0.124 0.000 1.065 69 M CA 2.717 58.016 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 0.357 119.158 118.700 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 0.691 53.848 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 0.187 120.220 119.950 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 -0.175 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 1.603 123.001 121.223 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 1.149 56.045 54.840 0.093 0.000 0.843 72 L CB -1.559 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 -0.852 118.828 119.800 -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 1.370 56.923 55.803 -0.416 0.000 0.855 73 Q CB -0.133 28.253 28.738 -0.588 0.000 0.918 73 Q HN 0.630 nan 8.270 nan 0.000 0.444 74 Y N -0.919 119.201 120.300 -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 -0.524 57.386 58.100 -0.317 0.000 1.216 74 Y CB 0.530 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 0.342 108.902 108.800 -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 0.743 119.476 118.700 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 0.580 53.676 53.050 0.076 0.000 0.898 76 N CB 0.064 38.591 38.487 0.065 0.000 1.079 76 N HN 0.697 nan 8.380 nan 0.000 0.456 77 D N 0.262 120.759 120.400 0.162 0.000 2.481 77 D HA 0.438 5.078 4.640 0.000 0.000 0.244 77 D C -1.063 175.317 176.300 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 43.014 40.800 0.083 0.000 1.388 77 D HN 0.016 nan 8.370 nan 0.000 0.475 78 L N 1.629 122.874 121.223 0.038 0.000 2.410 78 L HA 0.526 4.866 4.340 0.000 0.000 0.270 78 L C -1.105 175.705 176.870 -0.101 0.000 0.983 78 L CA -0.456 54.314 54.840 -0.116 0.000 0.822 78 L CB 1.652 43.585 42.059 -0.209 0.000 1.285 78 L HN 0.320 nan 8.230 nan 0.000 0.409 79 R N 4.823 125.259 120.500 -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 32.003 30.300 0.156 0.000 1.128 79 R HN 0.554 nan 8.270 nan 0.000 0.448 80 V N -0.336 119.536 119.914 -0.071 0.000 3.019 80 V HA 0.792 4.912 4.120 0.000 0.000 0.317 80 V C -0.580 175.436 176.094 -0.129 0.000 1.094 80 V CA -0.761 61.441 62.300 -0.164 0.000 1.000 80 V CB 2.579 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 3.118 122.901 119.914 -0.218 0.000 2.567 81 V HA 0.494 4.614 4.120 0.000 0.000 0.298 81 V C -0.063 175.775 176.094 -0.426 0.000 1.047 81 V CA -0.566 61.515 62.300 -0.364 0.000 0.880 81 V CB 1.486 32.985 31.823 -0.540 0.000 1.009 81 V HN 1.075 nan 8.190 nan 0.000 0.429 82 R N 3.510 123.813 120.500 -0.329 0.000 2.347 82 R HA 0.605 4.945 4.340 0.000 0.000 0.304 82 R C 0.118 175.965 176.300 -0.754 0.000 1.072 82 R CA -0.045 55.857 56.100 -0.330 0.000 0.980 82 R CB 1.050 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 -0.514 51.060 52.037 -0.771 0.000 0.876 83 A CB 0.993 19.663 19.000 -0.550 0.000 1.133 83 A HN 0.527 nan 8.150 nan 0.000 0.533 84 V N 2.390 122.039 119.914 -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 61.653 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 1.697 122.112 120.400 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 -0.043 53.986 54.000 0.049 0.000 0.876 85 D CB 1.032 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 0.648 176.946 176.300 -0.003 0.000 1.033 86 R CA 0.602 56.722 56.100 0.033 0.000 1.000 86 R CB 0.330 30.611 30.300 -0.031 0.000 0.906 86 R HN 0.560 nan 8.270 nan 0.000 0.462 87 D N -1.026 119.374 120.400 0.001 0.000 2.289 87 D HA -0.048 4.592 4.640 0.000 0.000 0.207 87 D C 1.040 177.335 176.300 -0.008 0.000 0.966 87 D CA 1.369 55.364 54.000 -0.008 0.000 0.868 87 D CB 0.666 41.464 40.800 -0.004 0.000 0.943 87 D HN 0.314 nan 8.370 nan 0.000 0.514 88 T N -3.005 111.547 114.554 -0.004 0.000 3.328 88 T HA 0.495 4.845 4.350 0.000 0.000 0.305 88 T C 0.367 175.063 174.700 -0.006 0.000 0.939 88 T CA -0.504 61.593 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 1.808 124.624 122.820 -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 -0.433 51.597 52.037 -0.012 0.000 0.807 89 A CB 0.550 19.543 19.000 -0.012 0.000 1.047 89 A HN 0.251 nan 8.150 nan 0.000 0.487 90 K N 1.329 121.717 120.400 -0.021 0.000 2.501 90 K HA 0.291 4.611 4.320 0.000 0.000 0.252 90 K C -1.540 175.044 176.600 -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 0.349 119.012 118.700 -0.060 0.000 2.444 91 N HA 0.189 4.929 4.740 0.000 0.000 0.271 91 N C -0.595 174.910 175.510 -0.008 0.000 1.069 91 N CA -0.051 52.967 53.050 -0.054 0.000 0.965 91 N CB 0.814 39.225 38.487 -0.126 0.000 1.092 91 N HN 0.341 nan 8.380 nan 0.000 0.476 92 S N 0.945 116.674 115.700 0.048 0.000 2.554 92 S HA 0.201 4.671 4.470 0.000 0.000 0.290 92 S C 0.370 174.996 174.600 0.043 0.000 1.309 92 S CA -0.373 57.863 58.200 0.060 0.000 1.047 92 S CB 0.162 63.421 63.200 0.098 0.000 0.828 92 S HN 0.690 nan 8.310 nan 0.000 0.509 93 S N 0.968 116.697 115.700 0.047 0.000 2.656 93 S HA 0.621 5.091 4.470 0.000 0.000 0.273 93 S C -3.013 171.611 174.600 0.039 0.000 1.168 93 S CA -1.357 56.880 58.200 0.062 0.000 0.817 93 S CB 1.511 64.785 63.200 0.122 0.000 1.146 93 S HN 0.327 nan 8.310 nan 0.000 0.475 94 P HA 0.351 nan 4.420 nan 0.000 0.245 94 P C 1.072 178.342 177.300 -0.050 0.000 1.203 94 P CA 0.028 63.113 63.100 -0.024 0.000 0.792 94 P CB -0.125 31.523 31.700 -0.088 0.000 0.997 95 I N 0.373 120.921 120.570 -0.037 0.000 2.315 95 I HA -0.124 4.046 4.170 0.000 0.000 0.248 95 I C 1.941 177.982 176.117 -0.128 0.000 1.117 95 I CA 1.026 62.269 61.300 -0.095 0.000 1.404 95 I CB -0.733 37.258 38.000 -0.016 0.000 1.071 95 I HN -0.138 nan 8.210 nan 0.000 0.419 96 A N -0.106 122.682 122.820 -0.053 0.000 2.281 96 A HA 0.366 4.686 4.320 0.000 0.000 0.231 96 A C 1.836 179.387 177.584 -0.056 0.000 1.317 96 A CA 0.882 52.891 52.037 -0.048 0.000 0.959 96 A CB -1.210 17.787 19.000 -0.005 0.000 0.900 96 A HN 0.452 nan 8.150 nan 0.000 0.497 97 G N -1.126 107.620 108.800 -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 0.623 175.448 174.900 -0.124 0.000 1.063 97 G CA -0.249 44.809 45.100 -0.070 0.000 0.790 97 G HN 0.393 nan 8.290 nan 0.000 0.599 98 N N 0.209 118.766 118.700 -0.239 0.000 2.202 98 N HA 0.071 4.811 4.740 0.000 0.000 0.228 98 N C -0.480 174.892 175.510 -0.230 0.000 1.340 98 N CA 0.398 53.241 53.050 -0.345 0.000 0.865 98 N CB 0.729 38.624 38.487 -0.988 0.000 1.062 98 N HN 0.266 nan 8.380 nan 0.000 0.452 99 I N -0.080 120.417 120.570 -0.121 0.000 2.512 99 I HA 0.116 4.286 4.170 0.000 0.000 0.287 99 I C -0.394 175.841 176.117 0.197 0.000 1.069 99 I CA -0.663 60.641 61.300 0.006 0.000 1.056 99 I CB 1.169 39.176 38.000 0.012 0.000 1.229 99 I HN 0.286 nan 8.210 nan 0.000 0.429 100 E N 6.861 127.125 120.200 0.108 0.000 2.696 100 E HA -0.050 4.300 4.350 0.000 0.000 0.270 100 E C -1.500 175.239 176.600 0.232 0.000 0.958 100 E CA 1.158 57.637 56.400 0.131 0.000 0.964 100 E CB 0.267 29.987 29.700 0.034 0.000 0.948 100 E HN 0.577 nan 8.360 nan 0.000 0.472 101 Y N -2.165 118.183 120.300 0.079 0.000 2.521 101 Y HA 0.387 4.937 4.550 0.000 0.000 0.326 101 Y C -1.461 174.433 175.900 -0.010 0.000 1.176 101 Y CA -0.920 57.200 58.100 0.033 0.000 1.079 101 Y CB 1.015 39.502 38.460 0.045 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 -0.402 174.357 174.700 0.098 0.000 0.988 102 T CA -0.567 61.535 62.100 0.005 0.000 0.993 102 T CB 1.158 70.009 68.868 -0.029 0.000 0.984 102 T HN 0.731 nan 8.240 nan 0.000 0.442 103 I N 3.068 123.698 120.570 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 -0.165 37.867 38.000 0.053 0.000 1.521 103 I HN 0.701 nan 8.210 nan 0.000 0.805 104 S N 2.756 118.474 115.700 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 0.016 0.000 1.035 104 S CA 1.388 59.600 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 2.491 117.054 114.554 0.016 0.000 3.066 105 T HA 0.352 4.702 4.350 0.000 0.000 0.318 105 T C -3.040 171.667 174.700 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 0.125 63.228 63.100 0.005 0.000 0.763 106 P CB 0.506 32.217 31.700 0.018 0.000 0.810 107 G N 2.280 111.123 108.800 0.071 0.000 2.468 107 G HA2 0.442 4.402 3.960 0.000 0.000 0.264 107 G HA3 0.442 4.402 3.960 0.000 0.000 0.264 107 G C -0.346 174.724 174.900 0.282 0.000 1.460 107 G CA -0.131 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 0.083 174.712 174.600 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 -0.491 118.223 118.700 0.025 0.000 2.681 109 N HA -0.169 4.571 4.740 0.000 0.000 0.250 109 N C -0.850 174.596 175.510 -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 0.093 120.397 120.300 0.007 0.000 2.289 110 Y HA 0.552 5.102 4.550 0.000 0.000 0.332 110 Y C 1.172 177.076 175.900 0.007 0.000 1.324 110 Y CA 0.382 58.486 58.100 0.006 0.000 1.478 110 Y CB 0.731 39.195 38.460 0.006 0.000 1.378 110 Y HN 0.153 nan 8.280 nan 0.000 0.558 111 A N -0.431 122.505 122.820 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 -0.090 119.860 119.914 0.059 0.000 2.871 112 V HA 0.137 4.257 4.120 0.000 0.000 0.256 112 V C 1.570 177.684 176.094 0.034 0.000 1.082 112 V CA 1.983 64.309 62.300 0.044 0.000 1.105 112 V CB 0.041 31.886 31.823 0.037 0.000 0.713 112 V HN 1.082 nan 8.190 nan 0.000 0.473 113 G N -0.599 108.221 108.800 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 -0.538 174.379 174.900 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 0.205 4.845 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 0.388 54.424 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 2.005 122.423 120.400 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 -0.472 55.823 56.287 0.014 0.000 0.943 115 K CB 1.397 33.904 32.500 0.012 0.000 0.998 115 K HN 0.342 nan 8.250 nan 0.000 0.468 116 I N 0.818 121.385 120.570 -0.005 0.000 2.603 116 I HA 0.262 4.432 4.170 0.000 0.000 0.300 116 I C -0.284 175.835 176.117 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 40.305 38.000 -0.046 0.000 1.279 116 I HN 0.446 nan 8.210 nan 0.000 0.437 117 T N 4.076 118.641 114.554 0.018 0.000 2.879 117 T HA 0.417 4.767 4.350 0.000 0.000 0.290 117 T C -0.561 174.172 174.700 0.055 0.000 0.993 117 T CA -0.446 61.675 62.100 0.035 0.000 0.975 117 T CB 1.837 70.726 68.868 0.035 0.000 0.981 117 T HN 0.184 nan 8.240 nan 0.000 0.439 118 V N 4.588 124.551 119.914 0.080 0.000 2.370 118 V HA 0.444 4.564 4.120 0.000 0.000 0.279 118 V C 0.085 176.274 176.094 0.159 0.000 1.029 118 V CA -0.768 61.613 62.300 0.135 0.000 0.870 118 V CB 0.995 32.919 31.823 0.168 0.000 0.984 118 V HN 0.712 nan 8.190 nan 0.000 0.451 119 K N 3.544 124.031 120.400 0.144 0.000 2.156 119 K HA 0.519 4.839 4.320 0.000 0.000 0.254 119 K C -1.323 175.319 176.600 0.070 0.000 0.950 119 K CA -0.883 55.461 56.287 0.095 0.000 0.849 119 K CB 2.042 34.567 32.500 0.043 0.000 1.100 119 K HN 0.579 nan 8.250 nan 0.000 0.434 120 Y N 2.572 122.730 120.300 -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 -1.533 56.228 58.100 -0.565 0.000 1.241 120 Y CB -0.086 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 1.186 63.309 62.300 -0.295 0.000 0.677 121 V CB -2.459 29.068 31.823 -0.493 0.000 0.632 121 V HN 0.954 nan 8.190 nan 0.000 0.464 122 S N -0.228 115.408 115.700 -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 59.667 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 0.867 121.225 120.400 -0.070 0.000 2.863 123 D HA 0.331 4.971 4.640 0.000 0.000 0.245 123 D C -1.100 175.201 176.300 0.002 0.000 1.211 123 D CA -0.564 53.406 54.000 -0.049 0.000 0.888 123 D CB 1.296 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 3.521 123.931 120.400 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 0.620 121.253 120.570 0.104 0.000 3.345 125 I HA 0.098 4.268 4.170 0.000 0.000 0.258 125 I C 0.672 176.853 176.117 0.106 0.000 1.134 125 I CA 0.361 61.742 61.300 0.134 0.000 1.457 125 I CB -0.310 37.832 38.000 0.237 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 0.374 4.724 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 1.427 31.167 29.700 0.067 0.000 1.169 126 E HN 0.221 nan 8.360 nan 0.000 0.413 127 T N 0.854 115.426 114.554 0.030 0.000 3.399 127 T HA 0.301 4.651 4.350 0.000 0.000 0.305 127 T C -0.034 174.671 174.700 0.007 0.000 0.983 127 T CA -0.488 61.624 62.100 0.021 0.000 0.967 127 T CB 0.072 68.952 68.868 0.021 0.000 1.186 127 T HN 0.280 nan 8.240 nan 0.000 0.504 128 E N 1.166 121.366 120.200 -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 0.679 30.365 29.700 -0.023 0.000 1.040 128 E HN 0.698 nan 8.360 nan 0.000 0.481 129 G N 1.978 110.766 108.800 -0.020 0.000 2.699 129 G HA2 0.263 4.223 3.960 0.000 0.000 0.246 129 G HA3 0.263 4.223 3.960 0.000 0.000 0.246 129 G C -0.181 174.700 174.900 -0.032 0.000 1.219 129 G CA -0.166 44.914 45.100 -0.034 0.000 0.866 129 G HN 0.090 nan 8.290 nan 0.000 0.572 130 K N 0.166 120.540 120.400 -0.043 0.000 2.584 130 K HA 0.243 4.563 4.320 0.000 0.000 0.260 130 K C -0.787 175.789 176.600 -0.040 0.000 0.949 130 K CA -0.950 55.319 56.287 -0.030 0.000 0.888 130 K CB 0.881 33.373 32.500 -0.013 0.000 1.330 130 K HN 0.356 nan 8.250 nan 0.000 0.432 131 I N 2.573 123.117 120.570 -0.043 0.000 2.948 131 I HA -0.159 4.011 4.170 0.000 0.000 0.303 131 I C 1.046 177.157 176.117 -0.010 0.000 1.224 131 I CA 1.007 62.279 61.300 -0.047 0.000 1.442 131 I CB 0.509 38.486 38.000 -0.039 0.000 1.328 131 I HN 1.023 nan 8.210 nan 0.000 0.578 132 T N 0.458 115.011 114.554 -0.002 0.000 3.041 132 T HA 0.228 4.578 4.350 0.000 0.000 0.276 132 T C 0.111 174.830 174.700 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 69.198 68.868 0.046 0.000 1.175 132 T HN 0.678 nan 8.240 nan 0.000 0.529 133 E N 1.373 121.586 120.200 0.021 0.000 2.313 133 E HA 0.494 4.844 4.350 0.000 0.000 0.280 133 E C -1.186 175.426 176.600 0.021 0.000 0.898 133 E CA -0.724 55.691 56.400 0.026 0.000 0.803 133 E CB 2.403 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 0.790 120.723 119.914 0.031 0.000 3.103 134 V HA 0.650 4.770 4.120 0.000 0.000 0.318 134 V C 0.028 176.143 176.094 0.036 0.000 1.114 134 V CA -0.679 61.644 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 1.312 121.735 120.400 0.038 0.000 2.481 135 D HA 0.523 5.163 4.640 0.000 0.000 0.283 135 D C 1.171 177.492 176.300 0.034 0.000 1.192 135 D CA 0.139 54.158 54.000 0.032 0.000 1.100 135 D CB 0.546 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 -0.920 121.918 122.820 0.029 0.000 2.067 136 A HA -0.038 4.282 4.320 0.000 0.000 0.217 136 A C 1.104 178.706 177.584 0.028 0.000 1.156 136 A CA 1.147 53.199 52.037 0.026 0.000 0.683 136 A CB -0.419 18.593 19.000 0.020 0.000 0.808 136 A HN 0.436 nan 8.150 nan 0.000 0.455 137 D N -1.528 118.892 120.400 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 54.984 54.000 0.036 0.000 0.842 137 D CB 0.290 41.111 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 -0.261 44.907 45.100 0.114 0.000 0.650 138 G HN 0.299 nan 8.290 nan 0.000 0.529 139 K N 0.694 121.157 120.400 0.105 0.000 2.447 139 K HA 0.304 4.624 4.320 0.000 0.000 0.281 139 K C 1.047 177.675 176.600 0.048 0.000 1.031 139 K CA -0.028 56.310 56.287 0.085 0.000 1.019 139 K CB 0.548 33.079 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 0.148 61.408 61.300 -0.066 0.000 1.387 140 I CB 0.394 38.269 38.000 -0.208 0.000 1.404 140 I HN 0.527 nan 8.210 nan 0.000 0.528 141 K N 5.148 125.543 120.400 -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 33.053 32.500 0.007 0.000 0.888 141 K HN 0.515 nan 8.250 nan 0.000 0.502 142 K N 0.976 121.385 120.400 0.016 0.000 2.542 142 K HA 0.327 4.647 4.320 0.000 0.000 0.259 142 K C -1.281 175.318 176.600 -0.002 0.000 0.932 142 K CA -0.516 55.796 56.287 0.042 0.000 0.820 142 K CB 1.635 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 -0.368 120.175 120.570 -0.045 0.000 3.206 143 I HA 0.618 4.788 4.170 0.000 0.000 0.313 143 I C -1.469 174.574 176.117 -0.123 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 2.926 121.572 118.700 -0.091 0.000 2.571 144 N HA 0.439 5.179 4.740 0.000 0.000 0.286 144 N C -1.843 173.652 175.510 -0.024 0.000 1.138 144 N CA -0.358 52.701 53.050 0.015 0.000 0.859 144 N CB 1.910 40.471 38.487 0.123 0.000 1.414 144 N HN 0.648 nan 8.380 nan 0.000 0.529 145 I N 3.931 124.485 120.570 -0.026 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 -2.005 59.278 61.300 -0.027 0.000 1.226 145 I CB 1.578 39.551 38.000 -0.046 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 0.569 177.859 177.300 -0.017 0.000 1.216 146 P CA -0.179 62.905 63.100 -0.027 0.000 0.776 146 P CB 0.666 32.337 31.700 -0.048 0.000 0.881 147 T N -1.634 112.908 114.554 -0.020 0.000 3.044 147 T HA 0.310 4.660 4.350 0.000 0.000 0.260 147 T C 1.518 176.208 174.700 -0.017 0.000 1.019 147 T CA 0.335 62.420 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 1.860 53.892 52.037 -0.009 0.000 0.629 148 A CB -0.619 18.374 19.000 -0.012 0.000 0.830 148 A HN 0.559 nan 8.150 nan 0.000 0.446 149 K N -0.296 120.111 120.400 0.011 0.000 2.057 149 K HA -0.051 4.269 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 1.590 57.898 56.287 0.034 0.000 0.935 149 K CB -0.437 32.091 32.500 0.047 0.000 0.715 149 K HN 0.752 nan 8.250 nan 0.000 0.439 150 I N 0.495 121.086 120.570 0.035 0.000 2.233 150 I HA -0.166 4.004 4.170 0.000 0.000 0.243 150 I C 2.562 178.634 176.117 -0.075 0.000 1.093 150 I CA 1.095 62.401 61.300 0.011 0.000 1.380 150 I CB -0.932 37.028 38.000 -0.068 0.000 1.067 150 I HN 0.078 nan 8.210 nan 0.000 0.413 151 I N 1.183 121.721 120.570 -0.054 0.000 2.454 151 I HA -0.137 4.033 4.170 0.000 0.000 0.254 151 I C 2.680 178.774 176.117 -0.038 0.000 1.156 151 I CA 1.487 62.791 61.300 0.007 0.000 1.433 151 I CB -0.467 37.587 38.000 0.089 0.000 1.082 151 I HN 0.149 nan 8.210 nan 0.000 0.432 152 A N 2.011 124.816 122.820 -0.024 0.000 1.828 152 A HA -0.252 4.068 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 2.328 54.353 52.037 -0.020 0.000 0.614 152 A CB -0.892 18.110 19.000 0.004 0.000 0.844 152 A HN 0.457 nan 8.150 nan 0.000 0.445 153 K N 0.062 120.518 120.400 0.094 0.000 2.127 153 K HA -0.150 4.170 4.320 0.000 0.000 0.208 153 K C 1.909 178.625 176.600 0.193 0.000 1.047 153 K CA 2.019 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 0.522 123.429 122.820 0.144 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 1.789 53.896 52.037 0.116 0.000 0.616 154 A CB -0.469 18.447 19.000 -0.139 0.000 0.823 154 A HN 0.359 nan 8.150 nan 0.000 0.442 155 K N -0.442 119.966 120.400 0.014 0.000 2.063 155 K HA -0.208 4.112 4.320 0.000 0.000 0.208 155 K C 2.057 178.659 176.600 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 32.196 32.500 -0.276 0.000 0.713 155 K HN 0.735 nan 8.250 nan 0.000 0.442 156 E N 1.053 121.272 120.200 0.031 0.000 2.333 156 E HA -0.128 4.222 4.350 0.000 0.000 0.198 156 E C 0.661 177.316 176.600 0.090 0.000 1.007 156 E CA 1.119 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 -3.623 116.366 119.914 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 0.049 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 1.134 110.008 108.800 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 0.792 45.962 45.100 0.117 0.000 0.628 158 G HN 0.710 nan 8.290 nan 0.000 0.544 159 E N -0.185 120.117 120.200 0.170 0.000 2.368 159 E HA 0.395 4.745 4.350 0.000 0.000 0.283 159 E C -0.598 176.060 176.600 0.095 0.000 1.476 159 E CA -0.376 56.123 56.400 0.165 0.000 1.786 159 E CB 0.083 29.970 29.700 0.312 0.000 1.518 159 E HN 0.567 nan 8.360 nan 0.000 0.456 160 Y N 0.579 120.856 120.300 -0.037 0.000 2.373 160 Y HA 0.320 4.870 4.550 0.000 0.000 0.336 160 Y C -2.266 173.599 175.900 -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 40.223 38.460 -0.077 0.000 1.190 160 Y HN -0.003 nan 8.280 nan 0.000 0.446 161 P HA 0.109 nan 4.420 nan 0.000 0.266 161 P C 1.030 178.113 177.300 -0.362 0.000 1.381 161 P CA 0.445 63.085 63.100 -0.768 0.000 0.940 161 P CB 0.342 31.511 31.700 -0.885 0.000 1.435 162 T N -0.349 114.084 114.554 -0.201 0.000 2.493 162 T HA -0.262 4.088 4.350 0.000 0.000 0.256 162 T C 1.260 175.889 174.700 -0.118 0.000 1.195 162 T CA 1.053 63.089 62.100 -0.106 0.000 1.183 162 T CB -1.132 67.723 68.868 -0.021 0.000 0.863 162 T HN 0.045 nan 8.240 nan 0.000 0.418 163 L N -0.271 120.882 121.223 -0.116 0.000 7.692 163 L HA -0.195 4.145 4.340 0.000 0.000 0.063 163 L C 1.878 178.820 176.870 0.120 0.000 1.303 163 L CA 1.099 55.828 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 0.907 nan 8.230 nan 0.000 1.176 164 G N -1.548 107.352 108.800 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 1.489 46.702 45.100 0.189 0.000 0.856 164 G HN 0.845 nan 8.290 nan 0.000 0.551 165 S N 0.843 116.702 115.700 0.266 0.000 2.345 165 S HA -0.020 4.450 4.470 0.000 0.000 0.219 165 S C 1.844 176.539 174.600 0.159 0.000 1.031 165 S CA 1.818 60.125 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 -1.041 174.451 175.510 -0.029 0.000 1.114 166 N CA 0.020 53.094 53.050 0.040 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 2.207 123.594 121.300 0.145 0.000 2.338 167 W HA 0.367 5.027 4.660 0.000 0.000 0.307 167 W C 0.561 177.126 176.519 0.077 0.000 1.167 167 W CA -0.364 57.043 57.345 0.103 0.000 1.208 167 W CB 0.970 30.445 29.460 0.025 0.000 1.228 167 W HN -0.165 nan 8.180 nan 0.000 0.499 168 T N 0.007 114.717 114.554 0.260 0.000 2.896 168 T HA 0.889 5.239 4.350 0.000 0.000 0.297 168 T C -0.938 173.847 174.700 0.142 0.000 1.108 168 T CA -1.147 61.050 62.100 0.162 0.000 1.004 168 T CB 1.991 70.917 68.868 0.097 0.000 1.159 168 T HN 0.583 nan 8.240 nan 0.000 0.499 169 A N 1.758 124.637 122.820 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 1.069 20.099 19.000 0.051 0.000 1.222 169 A HN 1.069 nan 8.150 nan 0.000 0.428 170 E N 3.068 123.291 120.200 0.039 0.000 2.339 170 E HA 0.747 5.097 4.350 0.000 0.000 0.262 170 E C -0.787 175.832 176.600 0.031 0.000 0.934 170 E CA -0.907 55.515 56.400 0.036 0.000 0.802 170 E CB 1.183 30.907 29.700 0.041 0.000 1.275 170 E HN 0.397 nan 8.360 nan 0.000 0.427 171 I N 0.580 121.180 120.570 0.049 0.000 3.223 171 I HA 0.166 4.336 4.170 0.000 0.000 0.317 171 I C 0.997 177.154 176.117 0.068 0.000 1.050 171 I CA -0.763 60.577 61.300 0.066 0.000 1.069 171 I CB 1.192 39.282 38.000 0.150 0.000 1.406 171 I HN 0.602 nan 8.210 nan 0.000 0.596 172 S N 1.118 116.864 115.700 0.076 0.000 2.569 172 S HA 0.029 4.499 4.470 0.000 0.000 0.274 172 S C 0.336 174.968 174.600 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 2.192 117.913 115.700 0.034 0.000 2.217 173 S HA 0.590 5.060 4.470 0.000 0.000 0.168 173 S C -0.464 174.144 174.600 0.014 0.000 1.526 173 S CA -0.545 57.670 58.200 0.025 0.000 1.150 173 S CB -0.183 63.030 63.200 0.021 0.000 1.158 173 S HN 0.731 nan 8.310 nan 0.000 0.473 174 S N 0.805 116.511 115.700 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 57.624 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 0.900 116.617 115.700 0.029 0.000 2.606 175 S HA 0.277 4.747 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 0.157 58.366 58.200 0.015 0.000 0.984 175 S CB 0.009 63.271 63.200 0.103 0.000 0.941 175 S HN 0.791 nan 8.310 nan 0.000 0.576 176 S N 1.017 116.674 115.700 -0.071 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 1.115 59.256 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 0.358 108.939 108.800 -0.365 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 -0.387 173.908 174.900 -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 -2.154 118.676 121.223 -0.655 0.000 2.422 178 L HA 0.783 5.123 4.340 0.000 0.000 0.263 178 L C 1.333 178.249 176.870 0.076 0.000 1.110 178 L CA -0.312 54.346 54.840 -0.303 0.000 1.065 178 L CB 1.089 43.068 42.059 -0.134 0.000 1.701 178 L HN 1.551 nan 8.230 nan 0.000 0.548 179 A N -1.127 121.781 122.820 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 0.893 53.028 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 1.789 nan 8.150 nan 0.000 0.907 180 A N -0.875 122.101 122.820 0.259 0.000 2.287 180 A HA 0.652 4.972 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 0.497 52.574 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 1.443 nan 8.150 nan 0.000 0.492 181 V N 2.407 122.318 119.914 -0.004 0.000 2.568 181 V HA 0.242 4.362 4.120 0.000 0.000 0.276 181 V C -0.753 175.347 176.094 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 32.589 31.823 0.028 0.000 1.040 181 V HN 0.699 nan 8.190 nan 0.000 0.457 182 I N 3.077 123.652 120.570 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 1.857 39.851 38.000 -0.009 0.000 1.388 182 I HN 0.415 nan 8.210 nan 0.000 0.480 183 T N 7.041 121.653 114.554 0.097 0.000 2.809 183 T HA 0.507 4.857 4.350 0.000 0.000 0.284 183 T C -0.236 174.536 174.700 0.120 0.000 0.992 183 T CA -0.500 61.656 62.100 0.093 0.000 0.957 183 T CB 0.931 69.841 68.868 0.069 0.000 0.942 183 T HN 0.278 nan 8.240 nan 0.000 0.439 184 L N 3.118 124.411 121.223 0.117 0.000 2.276 184 L HA 0.607 4.947 4.340 0.000 0.000 0.286 184 L C 1.162 178.082 176.870 0.083 0.000 1.061 184 L CA -0.412 54.500 54.840 0.120 0.000 0.807 184 L CB 1.020 43.156 42.059 0.129 0.000 1.177 184 L HN 0.777 nan 8.230 nan 0.000 0.429 185 G N 3.271 112.106 108.800 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 -0.442 174.430 174.900 -0.048 0.000 1.403 185 G CA -0.533 44.575 45.100 0.013 0.000 1.033 185 G HN 0.539 nan 8.290 nan 0.000 0.589 186 K N -0.488 119.866 120.400 -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 -0.842 55.352 56.287 -0.155 0.000 0.922 186 K CB 1.470 33.879 32.500 -0.152 0.000 1.127 186 K HN 0.064 nan 8.250 nan 0.000 0.469 187 I N 2.883 123.293 120.570 -0.267 0.000 2.436 187 I HA 0.061 4.231 4.170 0.000 0.000 0.289 187 I C 0.502 176.490 176.117 -0.215 0.000 1.083 187 I CA -0.235 60.915 61.300 -0.251 0.000 1.372 187 I CB -0.427 37.371 38.000 -0.338 0.000 1.408 187 I HN 0.478 nan 8.210 nan 0.000 0.516 188 I N 6.210 126.688 120.570 -0.155 0.000 2.587 188 I HA 0.029 4.199 4.170 0.000 0.000 0.284 188 I C 1.232 177.283 176.117 -0.110 0.000 1.134 188 I CA 0.076 61.303 61.300 -0.122 0.000 1.410 188 I CB -0.011 37.919 38.000 -0.116 0.000 1.392 188 I HN 0.607 nan 8.210 nan 0.000 0.545 189 T N -0.486 114.011 114.554 -0.095 0.000 3.023 189 T HA 0.052 4.402 4.350 0.000 0.000 0.253 189 T C 0.419 175.101 174.700 -0.030 0.000 1.038 189 T CA -0.299 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 0.559 nan 8.240 nan 0.000 0.521 190 D N 2.727 123.110 120.400 -0.029 0.000 2.365 190 D HA 0.219 4.859 4.640 0.000 0.000 0.237 190 D C 1.533 177.839 176.300 0.010 0.000 1.190 190 D CA -0.030 53.965 54.000 -0.009 0.000 0.867 190 D CB 1.430 42.227 40.800 -0.006 0.000 1.050 190 D HN 0.225 nan 8.370 nan 0.000 0.491 191 S N 2.994 118.703 115.700 0.016 0.000 2.420 191 S HA -0.105 4.365 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 1.021 59.246 58.200 0.042 0.000 0.991 191 S CB -0.555 62.659 63.200 0.023 0.000 0.792 191 S HN 0.931 nan 8.310 nan 0.000 0.488 192 G N 0.331 109.164 108.800 0.054 0.000 2.160 192 G HA2 -0.157 3.803 3.960 0.000 0.000 0.244 192 G HA3 -0.157 3.803 3.960 0.000 0.000 0.244 192 G C -0.325 174.553 174.900 -0.036 0.000 1.022 192 G CA 0.240 45.393 45.100 0.089 0.000 0.741 192 G HN 1.090 nan 8.290 nan 0.000 0.508 193 I N -0.770 119.702 120.570 -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 -1.158 59.921 61.300 -0.369 0.000 1.039 193 I CB 1.779 39.329 38.000 -0.749 0.000 1.349 193 I HN 0.254 nan 8.210 nan 0.000 0.430 194 L N 7.780 128.863 121.223 -0.234 0.000 2.439 194 L HA 0.621 4.961 4.340 0.000 0.000 0.270 194 L C -1.749 174.999 176.870 -0.205 0.000 0.972 194 L CA -0.629 54.105 54.840 -0.177 0.000 0.836 194 L CB 1.465 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 5.197 126.285 121.223 -0.227 0.000 2.272 195 L HA 0.647 4.987 4.340 0.000 0.000 0.289 195 L C 0.373 177.140 176.870 -0.170 0.000 1.032 195 L CA -0.108 54.572 54.840 -0.266 0.000 0.810 195 L CB 1.383 43.196 42.059 -0.409 0.000 1.205 195 L HN 0.793 nan 8.230 nan 0.000 0.422 196 A N 3.228 125.975 122.820 -0.122 0.000 2.336 196 A HA 0.427 4.747 4.320 0.000 0.000 0.212 196 A C 0.323 177.896 177.584 -0.018 0.000 2.317 196 A CA -0.130 51.898 52.037 -0.014 0.000 1.564 196 A CB -0.069 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 -0.199 120.006 120.200 0.009 0.000 2.421 197 E HA 0.278 4.628 4.350 0.000 0.000 0.253 197 E C 0.667 177.244 176.600 -0.039 0.000 1.277 197 E CA -0.147 56.270 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 1.060 121.623 120.570 -0.012 0.000 3.854 198 I HA -0.081 4.089 4.170 0.000 0.000 0.312 198 I C 1.759 177.874 176.117 -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 37.025 38.000 0.017 0.000 1.071 198 I HN 0.593 nan 8.210 nan 0.000 0.428 199 E N 1.401 121.602 120.200 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 1.350 57.749 56.400 -0.002 0.000 0.810 199 E CB -0.412 29.282 29.700 -0.010 0.000 0.742 199 E HN 0.416 nan 8.360 nan 0.000 0.466 200 N N 0.978 119.657 118.700 -0.034 0.000 2.254 200 N HA 0.189 4.929 4.740 0.000 0.000 0.190 200 N C 1.324 176.790 175.510 -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 1.769 179.289 177.584 -0.107 0.000 1.409 201 A CA 2.684 54.625 52.037 -0.160 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 0.448 120.717 120.200 0.115 0.000 2.516 202 E HA 0.377 4.727 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 1.183 57.697 56.400 0.190 0.000 0.876 202 E CB -0.815 29.042 29.700 0.261 0.000 0.843 202 E HN 0.664 nan 8.360 nan 0.000 0.530 203 A N 0.909 123.748 122.820 0.031 0.000 2.066 203 A HA 0.275 4.595 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 1.175 53.222 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 0.395 nan 8.150 nan 0.000 0.453 204 A N -1.196 121.586 122.820 -0.063 0.000 2.030 204 A HA 0.169 4.489 4.320 0.000 0.000 0.215 204 A C 1.898 179.399 177.584 -0.139 0.000 1.164 204 A CA 0.931 52.897 52.037 -0.120 0.000 0.697 204 A CB -0.281 18.602 19.000 -0.195 0.000 0.827 204 A HN 0.361 nan 8.150 nan 0.000 0.457 205 M N 0.228 119.787 119.600 -0.068 0.000 2.630 205 M HA 0.012 4.492 4.480 0.000 0.000 0.254 205 M C 0.102 176.544 176.300 0.238 0.000 1.092 205 M CA 1.044 56.379 55.300 0.057 0.000 1.087 205 M CB -0.870 31.829 32.600 0.164 0.000 1.453 205 M HN 0.225 nan 8.290 nan 0.000 0.509 206 T N 0.287 114.930 114.554 0.149 0.000 3.624 206 T HA 0.498 4.848 4.350 0.000 0.000 0.244 206 T C -0.102 174.665 174.700 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 69.241 68.868 0.108 0.000 1.021 206 T HN 0.207 nan 8.240 nan 0.000 0.590 207 A N 1.322 124.227 122.820 0.143 0.000 2.292 207 A HA 0.667 4.987 4.320 0.000 0.000 0.319 207 A C 1.737 179.386 177.584 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 19.548 19.000 0.077 0.000 1.164 207 A HN 0.487 nan 8.150 nan 0.000 0.505 208 V N 0.618 120.569 119.914 0.061 0.000 2.277 208 V HA -0.316 3.804 4.120 0.000 0.000 0.253 208 V C 1.539 177.657 176.094 0.041 0.000 1.067 208 V CA 2.584 64.908 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 -0.497 119.937 120.400 0.057 0.000 2.104 209 D HA -0.155 4.485 4.640 0.000 0.000 0.194 209 D C 1.913 178.274 176.300 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 40.607 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 -0.502 38.486 39.000 -0.021 0.000 0.974 210 F HN -0.199 nan 8.300 nan 0.000 0.473 211 Q N 0.532 120.303 119.800 -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 1.302 57.010 55.803 -0.158 0.000 0.881 211 Q CB -0.898 27.835 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 53.602 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 -0.130 118.486 118.700 -0.141 0.000 2.309 213 N HA -0.026 4.714 4.740 0.000 0.000 0.182 213 N C 1.578 177.029 175.510 -0.098 0.000 1.018 213 N CA 0.925 53.933 53.050 -0.071 0.000 0.876 213 N CB -0.234 38.294 38.487 0.070 0.000 0.972 213 N HN 0.430 nan 8.380 nan 0.000 0.434 214 L N 1.132 122.190 121.223 -0.276 0.000 2.191 214 L HA -0.155 4.184 4.340 0.000 0.000 0.212 214 L C 2.137 178.892 176.870 -0.192 0.000 1.103 214 L CA 1.212 55.873 54.840 -0.298 0.000 0.769 214 L CB -0.176 41.629 42.059 -0.424 0.000 0.908 214 L HN 0.128 nan 8.230 nan 0.000 0.438 215 K N 0.029 120.332 120.400 -0.162 0.000 2.044 215 K HA -0.120 4.200 4.320 0.000 0.000 0.204 215 K C 2.143 178.663 176.600 -0.134 0.000 1.045 215 K CA 0.697 56.910 56.287 -0.123 0.000 0.951 215 K CB -0.029 32.407 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 0.706 177.056 176.600 -0.418 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 -0.721 0.000 0.713 216 K HN 0.170 nan 8.250 nan 0.000 0.444 217 Y N -0.177 120.127 120.300 0.006 0.000 2.658 217 Y HA 0.288 4.838 4.550 0.000 0.000 0.276 217 Y C 0.675 176.580 175.900 0.008 0.000 1.167 217 Y CA -0.161 57.978 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 2.298 111.125 108.800 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 0.041 174.864 174.900 -0.128 0.000 0.926 218 G CA 0.990 46.087 45.100 -0.004 0.000 1.211 218 G HN 0.592 nan 8.290 nan 0.000 0.496 219 I N -3.359 117.035 120.570 -0.293 0.000 3.145 219 I HA 0.817 4.987 4.170 0.000 0.000 0.313 219 I C -2.670 172.998 176.117 -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 0.256 nan 4.420 nan 0.000 0.278 220 P C -0.067 176.868 177.300 -0.609 0.000 1.266 220 P CA -0.331 62.126 63.100 -1.073 0.000 0.807 220 P CB 0.744 31.262 31.700 -1.970 0.000 1.094 221 G N 0.223 108.816 108.800 -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 -0.682 174.198 174.900 -0.034 0.000 0.850 221 G CA -0.146 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 2.283 122.127 119.914 -0.118 0.000 2.378 222 V HA 0.575 4.695 4.120 0.000 0.000 0.288 222 V C 0.166 176.247 176.094 -0.021 0.000 1.016 222 V CA -0.780 61.464 62.300 -0.094 0.000 0.840 222 V CB 1.203 32.933 31.823 -0.155 0.000 0.994 222 V HN 0.513 nan 8.190 nan 0.000 0.431 223 V N 2.031 121.941 119.914 -0.007 0.000 3.001 223 V HA 1.015 5.135 4.120 0.000 0.000 0.314 223 V C 0.310 176.400 176.094 -0.007 0.000 1.099 223 V CA -0.981 61.323 62.300 0.006 0.000 0.989 223 V CB 1.853 33.665 31.823 -0.019 0.000 1.040 223 V HN 1.043 nan 8.190 nan 0.000 0.434 224 A N 1.636 124.466 122.820 0.017 0.000 2.483 224 A HA 0.457 4.777 4.320 0.000 0.000 0.238 224 A C 0.811 178.336 177.584 -0.098 0.000 1.070 224 A CA 0.290 52.352 52.037 0.043 0.000 0.770 224 A CB 0.195 19.284 19.000 0.149 0.000 1.008 224 A HN 1.544 nan 8.150 nan 0.000 0.497 225 L N 1.567 122.668 121.223 -0.204 0.000 2.217 225 L HA 0.115 4.455 4.340 0.000 0.000 0.211 225 L C -0.335 176.100 176.870 -0.726 0.000 1.107 225 L CA 1.495 56.034 54.840 -0.502 0.000 0.783 225 L CB -0.328 41.313 42.059 -0.698 0.000 0.919 225 L HN 0.619 nan 8.230 nan 0.000 0.442 226 Y N -0.341 119.624 120.300 -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 -4.086 53.476 58.100 -0.896 0.000 1.064 226 Y CB 0.435 37.773 38.460 -1.870 0.000 1.207 226 Y HN -0.113 nan 8.280 nan 0.000 0.452 227 P HA 0.312 nan 4.420 nan 0.000 0.265 227 P C -0.124 177.164 177.300 -0.021 0.000 1.187 227 P CA 0.504 63.535 63.100 -0.116 0.000 0.766 227 P CB 0.592 32.235 31.700 -0.095 0.000 0.820 228 G N 2.082 110.954 108.800 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 0.093 175.159 174.900 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 0.017 4.367 4.350 0.000 0.000 0.199 229 E C 2.474 179.133 176.600 0.099 0.000 1.023 229 E CA 0.511 56.979 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 -0.033 121.260 121.223 0.117 0.000 2.362 230 L HA -0.044 4.296 4.340 0.000 0.000 0.219 230 L C 2.116 178.938 176.870 -0.079 0.000 1.134 230 L CA 0.865 55.646 54.840 -0.099 0.000 0.807 230 L CB -0.259 41.547 42.059 -0.422 0.000 0.927 230 L HN 0.299 nan 8.230 nan 0.000 0.447 231 G N -1.151 107.789 108.800 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 0.304 0.000 0.791 231 G HN 0.286 nan 8.290 nan 0.000 0.538 232 D N 0.670 121.129 120.400 0.098 0.000 2.309 232 D HA -0.030 4.610 4.640 0.000 0.000 0.212 232 D C 2.157 178.483 176.300 0.044 0.000 0.968 232 D CA 0.702 54.740 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 -0.186 120.232 120.400 0.029 0.000 2.459 233 K HA 0.136 4.456 4.320 0.000 0.000 0.193 233 K C 0.700 177.320 176.600 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 1.472 122.082 120.570 0.066 0.000 2.519 234 I HA 0.056 4.226 4.170 0.000 0.000 0.287 234 I C 0.137 176.294 176.117 0.065 0.000 1.047 234 I CA -0.038 61.310 61.300 0.081 0.000 1.381 234 I CB 0.899 38.979 38.000 0.133 0.000 1.417 234 I HN 0.071 nan 8.210 nan 0.000 0.540 235 E N 6.620 126.854 120.200 0.058 0.000 2.409 235 E HA 0.313 4.663 4.350 0.000 0.000 0.259 235 E C -1.406 175.236 176.600 0.070 0.000 0.932 235 E CA -0.750 55.686 56.400 0.060 0.000 0.809 235 E CB 1.298 31.029 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 0.125 0.000 1.082 236 I CA 0.223 61.583 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 6.608 126.899 120.200 0.152 0.000 2.145 237 E HA 0.574 4.924 4.350 0.000 0.000 0.270 237 E C -1.311 175.426 176.600 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 4.496 125.225 120.570 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 -1.045 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 4.584 124.690 119.914 0.321 0.000 2.760 239 V HA 0.399 4.519 4.120 0.000 0.000 0.309 239 V C 0.044 176.291 176.094 0.255 0.000 1.077 239 V CA -0.557 61.900 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 3.256 119.080 115.700 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 1.298 64.474 63.200 -0.040 0.000 1.012 240 S HN 0.745 nan 8.310 nan 0.000 0.550 241 K N 0.072 120.290 120.400 -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 57.353 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 1.662 124.457 122.820 -0.041 0.000 1.821 242 A HA -0.138 4.182 4.320 0.000 0.000 0.215 242 A C 1.262 178.870 177.584 0.040 0.000 1.214 242 A CA 1.831 53.871 52.037 0.005 0.000 0.608 242 A CB -0.631 18.376 19.000 0.013 0.000 0.862 242 A HN 0.379 nan 8.150 nan 0.000 0.448 243 D N -1.860 118.574 120.400 0.056 0.000 2.338 243 D HA 0.057 4.697 4.640 0.000 0.000 0.239 243 D C 0.992 177.342 176.300 0.083 0.000 1.095 243 D CA 0.266 54.299 54.000 0.055 0.000 0.888 243 D CB -0.147 40.683 40.800 0.050 0.000 0.899 243 D HN 0.586 nan 8.370 nan 0.000 0.525 244 Y N 1.048 121.329 120.300 -0.032 0.000 2.314 244 Y HA 0.097 4.647 4.550 0.000 0.000 0.294 244 Y C 2.182 178.067 175.900 -0.024 0.000 1.119 244 Y CA 0.934 59.012 58.100 -0.036 0.000 1.179 244 Y CB -0.118 38.292 38.460 -0.084 0.000 1.025 244 Y HN -0.000 nan 8.280 nan 0.000 0.541 245 A N 0.598 123.383 122.820 -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 1.611 53.570 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 1.545 110.264 108.800 -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 0.086 122.863 122.820 -0.072 0.000 1.878 248 A HA 0.250 4.570 4.320 0.000 0.000 0.213 248 A C 2.689 180.259 177.584 -0.024 0.000 1.192 248 A CA 1.900 53.913 52.037 -0.040 0.000 0.619 248 A CB -0.250 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 0.458 116.141 115.700 -0.027 0.000 2.388 249 S HA 0.291 4.761 4.470 0.000 0.000 0.223 249 S C 1.318 175.911 174.600 -0.012 0.000 1.034 249 S CA 0.281 58.470 58.200 -0.018 0.000 0.963 249 S CB -0.602 62.586 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 0.059 4.379 4.320 0.000 0.000 0.257 250 A C 0.063 177.646 177.584 -0.001 0.000 1.022 250 A CA 0.501 52.536 52.037 -0.004 0.000 0.812 250 A CB -0.631 18.372 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 -0.031 176.830 176.870 -0.015 0.000 1.167 251 L CA -0.395 54.439 54.840 -0.010 0.000 1.045 251 L CB -0.184 41.865 42.059 -0.015 0.000 1.351 251 L HN 0.619 nan 8.230 nan 0.000 0.419 252 L N 4.118 125.339 121.223 -0.002 0.000 2.578 252 L HA 0.029 4.369 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 -0.191 41.889 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 -0.724 176.491 177.300 -0.141 0.000 1.259 253 P CA -0.449 62.559 63.100 -0.154 0.000 0.826 253 P CB 1.075 32.602 31.700 -0.288 0.000 1.064 254 I N 1.845 122.297 120.570 -0.198 0.000 2.355 254 I HA 0.309 4.479 4.170 0.000 0.000 0.288 254 I C -0.416 175.609 176.117 -0.154 0.000 0.999 254 I CA -0.718 60.537 61.300 -0.075 0.000 1.163 254 I CB 0.587 38.573 38.000 -0.023 0.000 1.316 254 I HN 0.273 nan 8.210 nan 0.000 0.454 255 Y N 7.364 127.691 120.300 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 -1.916 56.209 58.100 0.043 0.000 1.150 255 Y CB 0.820 39.330 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 1.444 178.746 177.300 0.005 0.000 1.259 256 P CA 0.519 63.667 63.100 0.080 0.000 0.841 256 P CB 0.596 32.306 31.700 0.017 0.000 1.232 257 G N 0.658 109.459 108.800 0.002 0.000 2.672 257 G HA2 0.109 4.069 3.960 0.000 0.000 0.218 257 G HA3 0.109 4.069 3.960 0.000 0.000 0.218 257 G C 0.814 175.689 174.900 -0.042 0.000 1.238 257 G CA 1.151 46.241 45.100 -0.016 0.000 0.791 257 G HN 0.628 nan 8.290 nan 0.000 0.606 258 G N -3.263 105.492 108.800 -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 0.390 175.234 174.900 -0.093 0.000 1.303 258 G CA 0.358 45.397 45.100 -0.102 0.000 0.970 258 G HN 2.192 nan 8.290 nan 0.000 0.490 259 G N -1.984 106.765 108.800 -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 46.072 45.100 -0.065 0.000 0.916 259 G HN 2.805 nan 8.290 nan 0.000 0.550 260 T N -2.603 111.919 114.554 -0.053 0.000 2.773 260 T HA 0.854 5.204 4.350 0.000 0.000 0.278 260 T C -0.204 174.483 174.700 -0.022 0.000 1.011 260 T CA -0.114 61.958 62.100 -0.046 0.000 1.014 260 T CB 2.494 71.336 68.868 -0.045 0.000 1.293 260 T HN 1.449 nan 8.240 nan 0.000 0.554 261 R N -0.203 120.290 120.500 -0.011 0.000 2.647 261 R HA 0.550 4.890 4.340 0.000 0.000 0.260 261 R C -0.889 175.417 176.300 0.009 0.000 1.154 261 R CA -0.528 55.573 56.100 0.002 0.000 1.029 261 R CB 1.405 31.711 30.300 0.011 0.000 1.262 261 R HN 1.166 nan 8.270 nan 0.000 0.437 262 A N 2.932 125.757 122.820 0.008 0.000 2.584 262 A HA 0.092 4.412 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 0.884 52.927 52.037 0.010 0.000 0.756 262 A CB 0.389 19.392 19.000 0.006 0.000 0.963 262 A HN 0.758 nan 8.150 nan 0.000 0.511 263 S N 0.676 116.392 115.700 0.028 0.000 2.598 263 S HA 0.303 4.773 4.470 0.000 0.000 0.256 263 S C 1.341 175.973 174.600 0.054 0.000 1.350 263 S CA 0.720 58.951 58.200 0.051 0.000 0.984 263 S CB 0.357 63.588 63.200 0.053 0.000 0.930 263 S HN 1.727 nan 8.310 nan 0.000 0.577 264 T N -1.633 112.973 114.554 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 -0.666 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 3.034 125.983 122.820 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 2.636 54.918 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 0.160 120.605 120.400 0.075 0.000 2.360 266 K HA 0.073 4.393 4.320 0.000 0.000 0.201 266 K C 1.192 177.823 176.600 0.051 0.000 1.046 266 K CA 1.348 57.575 56.287 -0.099 0.000 0.945 266 K CB -0.452 31.767 32.500 -0.468 0.000 0.750 266 K HN 0.407 nan 8.250 nan 0.000 0.464 267 A N -0.333 122.529 122.820 0.070 0.000 2.462 267 A HA 0.301 4.621 4.320 0.000 0.000 0.261 267 A C 0.795 178.408 177.584 0.047 0.000 1.323 267 A CA -0.009 52.055 52.037 0.046 0.000 0.913 267 A CB 0.259 19.273 19.000 0.023 0.000 1.028 267 A HN 0.102 nan 8.150 nan 0.000 0.511 268 V N -2.282 117.679 119.914 0.079 0.000 3.157 268 V HA 0.256 4.376 4.120 0.000 0.000 0.253 268 V C -0.393 175.592 176.094 -0.182 0.000 1.637 268 V CA 0.116 62.371 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 0.570 120.602 119.950 0.137 0.000 2.443 269 F HA 0.703 5.230 4.527 0.000 0.000 0.335 269 F C 1.306 177.211 175.800 0.176 0.000 1.104 269 F CA 0.289 58.387 58.000 0.164 0.000 1.013 269 F CB 1.755 40.881 39.000 0.210 0.000 1.136 269 F HN -0.006 nan 8.300 nan 0.000 0.470 270 G N 1.372 110.371 108.800 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 -0.265 174.831 174.900 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 1.059 176.980 175.900 0.036 0.000 1.220 271 Y CA -0.622 57.547 58.100 0.114 0.000 1.649 271 Y CB -0.315 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 6.455 115.103 108.800 -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 -1.715 42.974 45.100 -0.685 0.000 0.926 272 G HN 0.483 nan 8.290 nan 0.000 0.523 273 P HA 0.084 nan 4.420 nan 0.000 0.266 273 P C 0.390 177.385 177.300 -0.508 0.000 1.215 273 P CA -0.019 62.669 63.100 -0.687 0.000 0.763 273 P CB 1.106 32.410 31.700 -0.659 0.000 0.806 274 Q N 1.502 121.049 119.800 -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 1.367 56.987 55.803 -0.305 0.000 0.841 274 Q CB -1.181 27.406 28.738 -0.251 0.000 0.901 274 Q HN 0.549 nan 8.270 nan 0.000 0.446 275 T N -0.598 113.846 114.554 -0.183 0.000 2.766 275 T HA 0.058 4.408 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 -0.093 61.918 62.100 -0.149 0.000 1.018 275 T CB 0.446 69.246 68.868 -0.112 0.000 1.002 275 T HN 0.024 nan 8.240 nan 0.000 0.532 276 D N 0.211 120.519 120.400 -0.155 0.000 2.312 276 D HA 0.018 4.658 4.640 0.000 0.000 0.211 276 D C 1.546 177.704 176.300 -0.238 0.000 0.964 276 D CA 0.979 54.872 54.000 -0.178 0.000 0.877 276 D CB -0.081 40.661 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 -0.179 0.000 2.573 277 S HA 0.184 4.654 4.470 0.000 0.000 0.244 277 S C 0.358 174.867 174.600 -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 63.276 63.200 -0.016 0.000 0.788 277 S HN 0.070 nan 8.310 nan 0.000 0.456 278 Q N 0.540 120.131 119.800 -0.348 0.000 2.309 278 Q HA 0.585 4.925 4.340 0.000 0.000 0.264 278 Q C -1.618 174.069 176.000 -0.522 0.000 1.008 278 Q CA -0.660 54.966 55.803 -0.296 0.000 0.853 278 Q CB 1.742 30.317 28.738 -0.271 0.000 1.314 278 Q HN 0.539 nan 8.270 nan 0.000 0.448 279 Y N -0.555 119.608 120.300 -0.228 0.000 2.512 279 Y HA 0.574 5.124 4.550 0.000 0.000 0.348 279 Y C -0.360 175.419 175.900 -0.202 0.000 0.990 279 Y CA -1.194 56.824 58.100 -0.136 0.000 1.033 279 Y CB 1.920 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 3.094 125.871 122.820 -0.073 0.000 2.309 280 A HA 0.694 5.014 4.320 0.000 0.000 0.290 280 A C -1.034 176.597 177.584 0.079 0.000 1.206 280 A CA -0.264 51.609 52.037 -0.274 0.000 0.850 280 A CB -0.334 18.377 19.000 -0.481 0.000 1.118 280 A HN 0.590 nan 8.150 nan 0.000 0.523 281 I N 2.873 123.534 120.570 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 0.133 61.594 61.300 0.269 0.000 1.124 281 I CB 1.720 39.878 38.000 0.264 0.000 1.289 281 I HN 0.507 nan 8.210 nan 0.000 0.441 282 I N 6.799 127.536 120.570 0.279 0.000 2.448 282 I HA 0.331 4.501 4.170 0.000 0.000 0.281 282 I C -0.778 175.417 176.117 0.130 0.000 1.027 282 I CA -0.725 60.704 61.300 0.215 0.000 1.111 282 I CB 1.532 39.663 38.000 0.218 0.000 1.236 282 I HN 0.138 nan 8.210 nan 0.000 0.452 283 V N 7.103 127.066 119.914 0.082 0.000 2.465 283 V HA 0.441 4.561 4.120 0.000 0.000 0.279 283 V C 0.232 176.303 176.094 -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 3.733 124.224 120.500 -0.015 0.000 2.621 284 R HA 0.636 4.976 4.340 0.000 0.000 0.292 284 R C -0.654 175.635 176.300 -0.018 0.000 0.969 284 R CA -0.837 55.247 56.100 -0.028 0.000 0.887 284 R CB 2.542 32.844 30.300 0.004 0.000 1.180 284 R HN 0.630 nan 8.270 nan 0.000 0.450 285 R N 2.590 123.071 120.500 -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 0.029 0.000 1.173 285 R HN 0.681 nan 8.270 nan 0.000 0.464 286 N N 3.854 122.552 118.700 -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 -0.853 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 39.365 40.800 -0.000 0.000 1.101 287 D HN 0.754 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 1.352 177.412 176.117 -0.095 0.000 1.185 289 I CA 0.365 61.630 61.300 -0.058 0.000 1.548 289 I CB -0.018 37.951 38.000 -0.052 0.000 1.492 289 I HN 0.445 nan 8.210 nan 0.000 0.711 290 V N 3.225 123.042 119.914 -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 1.656 63.778 62.300 -0.296 0.000 1.066 290 V CB -0.367 31.073 31.823 -0.639 0.000 0.667 290 V HN 0.878 nan 8.190 nan 0.000 0.461 291 Q N -0.767 118.923 119.800 -0.184 0.000 2.435 291 Q HA 0.489 4.829 4.340 0.000 0.000 0.282 291 Q C -1.309 174.696 176.000 0.008 0.000 1.020 291 Q CA -0.305 55.463 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 1.409 117.131 115.700 0.037 0.000 2.720 292 S HA 0.756 5.226 4.470 0.000 0.000 0.278 292 S C -1.509 173.209 174.600 0.197 0.000 1.172 292 S CA -0.577 57.663 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 2.733 122.856 119.914 0.347 0.000 3.159 293 V HA 0.813 4.933 4.120 0.000 0.000 0.308 293 V C -1.504 174.653 176.094 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 5.144 125.013 119.914 -0.076 0.000 2.444 294 V HA 0.595 4.715 4.120 0.000 0.000 0.294 294 V C -0.438 175.506 176.094 -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 -0.186 176.574 176.870 -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 44.258 42.059 -0.365 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 0.419 174.998 174.600 -0.034 0.000 1.083 296 S CA -0.083 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 0.455 114.982 114.554 -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 62.161 62.100 0.011 0.000 1.012 297 T CB -0.283 68.498 68.868 -0.145 0.000 0.977 297 T HN 0.469 nan 8.240 nan 0.000 0.527 298 K N 1.710 122.142 120.400 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 -0.247 0.000 0.986 298 K CA -0.854 55.374 56.287 -0.099 0.000 0.866 298 K CB 0.941 33.400 32.500 -0.069 0.000 1.103 298 K HN 0.173 nan 8.250 nan 0.000 0.441 299 R N 1.825 121.966 120.500 -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 1.422 57.113 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 1.062 109.779 108.800 -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 -0.129 44.936 45.100 -0.058 0.000 0.792 300 G HN 0.970 nan 8.290 nan 0.000 0.527 301 G N 1.197 109.980 108.800 -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 0.052 174.962 174.900 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 0.991 121.405 120.400 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 1.674 34.202 32.500 0.047 0.000 1.340 302 K HN 0.617 nan 8.250 nan 0.000 0.446 303 D N 0.460 120.920 120.400 0.101 0.000 2.376 303 D HA 0.019 4.659 4.640 0.000 0.000 0.268 303 D C 1.045 177.437 176.300 0.152 0.000 1.252 303 D CA -0.330 53.775 54.000 0.174 0.000 1.041 303 D CB 0.131 41.010 40.800 0.131 0.000 1.109 303 D HN 0.566 nan 8.370 nan 0.000 0.552 304 I N -3.295 117.331 120.570 0.095 0.000 3.551 304 I HA 0.069 4.239 4.170 0.000 0.000 0.307 304 I C -0.044 175.920 176.117 -0.256 0.000 1.215 304 I CA 0.112 61.361 61.300 -0.085 0.000 1.195 304 I CB -1.048 36.779 38.000 -0.287 0.000 0.998 304 I HN 0.189 nan 8.210 nan 0.000 0.510 305 Y N -0.048 120.207 120.300 -0.076 0.000 2.767 305 Y HA 0.186 4.736 4.550 0.000 0.000 0.254 305 Y C 0.084 175.968 175.900 -0.026 0.000 1.133 305 Y CA -0.765 57.303 58.100 -0.053 0.000 1.225 305 Y CB 0.345 38.769 38.460 -0.061 0.000 1.312 305 Y HN 0.181 nan 8.280 nan 0.000 0.560 306 D N 0.370 120.833 120.400 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 55.189 54.000 0.069 0.000 0.782 306 D CB -1.133 39.692 40.800 0.042 0.000 1.094 306 D HN 0.094 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 57.482 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 0.473 176.028 175.510 0.075 0.000 1.351 308 N CA 0.042 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 0.590 121.181 120.570 0.035 0.000 3.874 309 I HA 0.236 4.406 4.170 0.000 0.000 0.331 309 I C -0.245 175.854 176.117 -0.031 0.000 1.489 309 I CA -0.922 60.342 61.300 -0.060 0.000 1.187 309 I CB -0.474 37.449 38.000 -0.127 0.000 1.150 309 I HN 0.257 nan 8.210 nan 0.000 0.412 310 Y N 2.438 122.698 120.300 -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 -0.802 57.258 58.100 -0.065 0.000 1.355 310 Y CB 0.525 38.966 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 63.213 61.300 -0.370 0.000 1.294 311 I CB -0.268 37.557 38.000 -0.291 0.000 1.006 311 I HN 0.674 nan 8.210 nan 0.000 0.397 312 D N 0.506 120.463 120.400 -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 1.776 55.545 54.000 -0.384 0.000 0.856 312 D CB -0.265 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 -0.311 119.979 120.400 -0.183 0.000 2.144 313 D HA -0.086 4.554 4.640 0.000 0.000 0.207 313 D C 1.818 178.092 176.300 -0.043 0.000 0.970 313 D CA 0.099 54.095 54.000 -0.008 0.000 0.853 313 D CB -0.679 40.189 40.800 0.115 0.000 1.007 313 D HN 0.142 nan 8.370 nan 0.000 0.469 314 F N 1.277 121.079 119.950 -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 1.635 59.416 58.000 -0.365 0.000 1.215 314 F CB -0.554 38.102 39.000 -0.573 0.000 0.972 314 F HN -0.129 nan 8.300 nan 0.000 0.483 315 F N 0.262 120.011 119.950 -0.335 0.000 2.367 315 F HA 0.110 4.636 4.527 0.000 0.000 0.298 315 F C 2.524 178.119 175.800 -0.341 0.000 1.094 315 F CA 0.830 58.504 58.000 -0.543 0.000 1.409 315 F CB -1.453 36.997 39.000 -0.917 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 1.010 178.621 177.584 0.046 0.000 1.158 316 A CA 1.126 53.208 52.037 0.074 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 -0.822 119.544 120.400 -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 0.594 33.055 32.500 -0.066 0.000 1.317 317 K HN 0.320 nan 8.250 nan 0.000 0.584 318 G N 1.442 110.201 108.800 -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 -1.152 107.377 108.800 -0.452 0.000 2.432 319 G HA2 0.246 4.206 3.960 0.000 0.000 0.219 319 G HA3 0.246 4.206 3.960 0.000 0.000 0.219 319 G C 0.729 175.273 174.900 -0.593 0.000 1.135 319 G CA 1.416 45.891 45.100 -1.042 0.000 0.767 319 G HN 1.279 nan 8.290 nan 0.000 0.550 320 S N -1.449 114.160 115.700 -0.150 0.000 2.572 320 S HA 0.346 4.816 4.470 0.000 0.000 0.274 320 S C 0.288 174.984 174.600 0.161 0.000 1.150 320 S CA -0.584 57.708 58.200 0.153 0.000 0.944 320 S CB 1.773 65.236 63.200 0.438 0.000 1.071 320 S HN 0.247 nan 8.310 nan 0.000 0.479 321 E N 2.129 122.444 120.200 0.192 0.000 2.347 321 E HA -0.046 4.304 4.350 0.000 0.000 0.196 321 E C 0.159 176.668 176.600 -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 -0.131 0.000 0.783 321 E HN 0.767 nan 8.360 nan 0.000 0.505 322 Y N -0.381 119.973 120.300 0.091 0.000 2.506 322 Y HA 0.203 4.753 4.550 0.000 0.000 0.287 322 Y C 1.427 177.351 175.900 0.040 0.000 1.147 322 Y CA -0.338 57.830 58.100 0.114 0.000 1.241 322 Y CB 0.542 39.090 38.460 0.147 0.000 1.279 322 Y HN -0.066 nan 8.280 nan 0.000 0.527 323 I N -3.664 117.045 120.570 0.232 0.000 3.264 323 I HA 0.649 4.819 4.170 0.000 0.000 0.309 323 I C -1.635 174.445 176.117 -0.060 0.000 1.099 323 I CA -1.081 60.265 61.300 0.077 0.000 0.989 323 I CB 2.870 40.921 38.000 0.084 0.000 1.250 323 I HN -0.058 nan 8.210 nan 0.000 0.478 324 F N 1.119 120.779 119.950 -0.485 0.000 2.622 324 F HA 0.778 5.305 4.527 0.000 0.000 0.318 324 F C -0.896 174.448 175.800 -0.761 0.000 1.135 324 F CA -0.153 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 2.599 124.675 122.820 -1.241 0.000 2.524 325 A HA 0.888 5.208 4.320 0.000 0.000 0.286 325 A C -1.229 176.255 177.584 -0.166 0.000 1.203 325 A CA -0.665 51.111 52.037 -0.435 0.000 0.736 325 A CB 1.969 20.843 19.000 -0.209 0.000 1.322 325 A HN 0.722 nan 8.150 nan 0.000 0.424 326 T N -1.104 113.492 114.554 0.071 0.000 3.032 326 T HA 0.517 4.867 4.350 0.000 0.000 0.312 326 T C 0.657 175.462 174.700 0.175 0.000 1.078 326 T CA 0.424 62.578 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 0.065 4.385 4.320 0.000 0.000 0.219 327 A C 1.195 178.896 177.584 0.196 0.000 1.156 327 A CA 0.903 53.005 52.037 0.108 0.000 0.671 327 A CB -0.568 18.497 19.000 0.109 0.000 0.794 327 A HN 0.799 nan 8.150 nan 0.000 0.459 328 Q N 0.221 120.118 119.800 0.162 0.000 2.274 328 Q HA 0.078 4.418 4.340 0.000 0.000 0.280 328 Q C 0.026 176.086 176.000 0.098 0.000 1.047 328 Q CA 0.460 56.339 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 0.849 53.914 53.050 0.024 0.000 0.770 329 N CB -1.021 37.438 38.487 -0.046 0.000 1.137 329 N HN 0.675 nan 8.380 nan 0.000 0.566 330 W N 2.880 124.105 121.300 -0.124 0.000 2.489 330 W HA 0.165 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 -1.156 56.066 57.345 -0.204 0.000 1.315 330 W CB -0.132 29.198 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 -0.453 177.041 177.300 0.323 0.000 1.193 331 P CA 0.723 63.881 63.100 0.097 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 3.633 112.733 108.800 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 0.438 0.000 1.002 333 G CA 0.367 45.711 45.100 0.406 0.000 0.729 333 G HN 0.576 nan 8.290 nan 0.000 0.517 334 F N 1.725 121.898 119.950 0.373 0.000 2.572 334 F HA 0.476 5.003 4.527 0.000 0.000 0.370 334 F C 0.460 176.410 175.800 0.249 0.000 1.103 334 F CA 0.784 58.890 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 3.285 118.679 115.700 -0.510 0.000 2.548 335 S HA 0.837 5.307 4.470 0.000 0.000 0.276 335 S C -0.292 173.965 174.600 -0.572 0.000 1.129 335 S CA -0.226 57.817 58.200 -0.261 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 0.418 4.378 3.960 0.000 0.000 0.296 336 G HA3 0.418 4.378 3.960 0.000 0.000 0.296 336 G C -2.349 172.687 174.900 0.226 0.000 1.287 336 G CA -0.696 44.416 45.100 0.021 0.000 0.846 336 G HN 0.494 nan 8.290 nan 0.000 0.508 337 I N 1.335 122.067 120.570 0.271 0.000 2.355 337 I HA 0.429 4.599 4.170 0.000 0.000 0.288 337 I C 0.109 176.391 176.117 0.275 0.000 0.999 337 I CA -0.733 60.700 61.300 0.222 0.000 1.163 337 I CB 0.837 38.918 38.000 0.136 0.000 1.316 337 I HN 0.322 nan 8.210 nan 0.000 0.454 338 L N 5.761 127.103 121.223 0.197 0.000 2.292 338 L HA 0.389 4.729 4.340 0.000 0.000 0.284 338 L C 0.341 177.270 176.870 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 43.242 42.059 0.020 0.000 1.175 338 L HN 0.521 nan 8.230 nan 0.000 0.431 339 T N 4.854 119.463 114.554 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 0.312 69.216 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 -0.145 54.724 54.840 0.047 0.000 0.845 340 L CB 0.459 42.555 42.059 0.063 0.000 1.119 340 L HN 0.738 nan 8.230 nan 0.000 0.464 341 S N -0.119 115.606 115.700 0.041 0.000 2.703 341 S HA 0.659 5.129 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 58.014 58.200 0.039 0.000 0.838 341 S CB 1.395 64.614 63.200 0.031 0.000 1.178 341 S HN 1.013 nan 8.310 nan 0.000 0.494 342 G N -0.043 108.779 108.800 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 -0.529 108.301 108.800 0.051 0.000 2.391 343 G HA2 0.459 4.419 3.960 0.000 0.000 0.234 343 G HA3 0.459 4.419 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 0.434 45.575 45.100 0.068 0.000 0.873 343 G HN 1.091 nan 8.290 nan 0.000 0.549 344 L N 2.874 124.132 121.223 0.058 0.000 2.673 344 L HA 0.276 4.616 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 1.065 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 2.522 118.258 115.700 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 -0.147 58.076 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 3.772 119.473 115.700 0.002 0.000 2.498 346 S HA 0.386 4.856 4.470 0.000 0.000 0.324 346 S C 0.497 175.082 174.600 -0.025 0.000 1.071 346 S CA -1.005 57.193 58.200 -0.004 0.000 1.113 346 S CB 0.659 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 3.134 121.815 118.700 -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 -0.670 37.773 38.487 -0.072 0.000 0.986 347 N HN 0.746 nan 8.380 nan 0.000 0.447 348 A N 2.003 124.815 122.820 -0.013 0.000 1.865 348 A HA -0.274 4.046 4.320 0.000 0.000 0.244 348 A C 0.646 178.229 177.584 -0.003 0.000 1.984 348 A CA 2.292 54.327 52.037 -0.003 0.000 0.785 348 A CB -0.749 18.253 19.000 0.002 0.000 0.849 348 A HN 0.577 nan 8.150 nan 0.000 0.501 349 E N -1.287 118.911 120.200 -0.004 0.000 3.037 349 E HA 0.550 4.900 4.350 0.000 0.000 0.220 349 E C -1.149 175.449 176.600 -0.003 0.000 1.142 349 E CA -0.451 55.949 56.400 0.000 0.000 0.888 349 E CB 0.933 30.637 29.700 0.006 0.000 1.329 349 E HN 0.056 nan 8.360 nan 0.000 0.409 350 V N 2.264 122.168 119.914 -0.017 0.000 2.353 350 V HA 0.188 4.308 4.120 0.000 0.000 0.264 350 V C 0.596 176.692 176.094 0.004 0.000 1.049 350 V CA -0.305 61.983 62.300 -0.021 0.000 0.896 350 V CB 1.127 32.904 31.823 -0.078 0.000 1.025 350 V HN 0.714 nan 8.190 nan 0.000 0.475 351 T N 4.777 119.346 114.554 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 1.136 70.029 68.868 0.042 0.000 0.987 351 T HN 0.852 nan 8.240 nan 0.000 0.548 352 A N 4.282 127.146 122.820 0.073 0.000 1.896 352 A HA -0.056 4.264 4.320 0.000 0.000 0.220 352 A C 2.521 180.181 177.584 0.127 0.000 1.206 352 A CA 2.582 54.682 52.037 0.106 0.000 0.647 352 A CB -1.683 17.382 19.000 0.108 0.000 0.828 352 A HN 1.107 nan 8.150 nan 0.000 0.455 353 G N -0.232 108.629 108.800 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 0.994 175.978 174.900 0.141 0.000 1.150 353 G CA 1.396 46.561 45.100 0.107 0.000 0.763 353 G HN 0.567 nan 8.290 nan 0.000 0.561 354 D N 0.160 120.632 120.400 0.121 0.000 2.228 354 D HA -0.080 4.560 4.640 0.000 0.000 0.203 354 D C 2.361 178.752 176.300 0.152 0.000 0.988 354 D CA 0.409 54.503 54.000 0.156 0.000 0.864 354 D CB -0.087 40.778 40.800 0.108 0.000 0.928 354 D HN 0.338 nan 8.370 nan 0.000 0.469 355 L N -0.533 120.762 121.223 0.121 0.000 2.095 355 L HA -0.028 4.312 4.340 0.000 0.000 0.204 355 L C 2.225 179.269 176.870 0.290 0.000 1.080 355 L CA 0.725 55.630 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 -0.844 118.987 119.600 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 1.569 57.196 55.300 0.546 0.000 1.119 356 M CB -0.355 32.486 32.600 0.401 0.000 1.377 356 M HN 0.159 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 0.521 0.000 0.992 357 E CA 1.385 58.004 56.400 0.364 0.000 0.804 357 E CB -0.099 29.767 29.700 0.277 0.000 0.741 357 E HN 0.543 nan 8.360 nan 0.000 0.458 358 A N 0.622 123.699 122.820 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 0.236 0.000 1.200 358 A CA 1.140 53.266 52.037 0.149 0.000 0.610 358 A CB -1.285 17.529 19.000 -0.310 0.000 0.842 358 A HN 0.397 nan 8.150 nan 0.000 0.444 359 W N 0.508 121.983 121.300 0.291 0.000 2.308 359 W HA -0.244 4.416 4.660 -0.000 0.000 0.301 359 W C 1.605 178.403 176.519 0.466 0.000 1.220 359 W CA 1.135 58.725 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 -0.687 120.093 120.400 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 1.175 176.773 175.800 -0.337 0.000 1.131 361 F CA 0.379 58.233 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 -1.417 118.737 119.950 0.339 0.000 2.682 362 F HA 0.318 4.845 4.527 0.000 0.000 0.308 362 F C 1.651 177.608 175.800 0.263 0.000 1.093 362 F CA -0.120 58.053 58.000 0.290 0.000 1.244 362 F CB -0.394 38.814 39.000 0.347 0.000 1.052 362 F HN -0.191 nan 8.300 nan 0.000 0.573 363 A N 0.739 123.758 122.820 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 0.075 52.239 52.037 0.211 0.000 0.996 363 A CB -1.397 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 -2.431 118.046 120.400 0.127 0.000 2.591 364 D HA 0.257 4.897 4.640 0.000 0.000 0.222 364 D C 0.240 176.591 176.300 0.085 0.000 1.360 364 D CA -0.701 53.343 54.000 0.074 0.000 0.967 364 D CB 0.271 41.094 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 1.230 177.566 176.300 0.060 0.000 1.127 365 R CA 1.266 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 0.556 nan 8.270 nan 0.000 0.459 366 E N -0.040 120.187 120.200 0.044 0.000 2.118 366 E HA -0.176 4.174 4.350 0.000 0.000 0.195 366 E C 1.613 178.235 176.600 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 0.342 nan 8.360 nan 0.000 0.458 367 S N -0.112 115.615 115.700 0.046 0.000 2.444 367 S HA 0.039 4.509 4.470 0.000 0.000 0.223 367 S C 0.706 175.348 174.600 0.071 0.000 1.054 367 S CA 0.233 58.460 58.200 0.045 0.000 0.947 367 S CB 0.453 63.669 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 -1.477 174.715 176.094 0.162 0.000 1.022 368 V CA -1.297 61.092 62.300 0.148 0.000 0.850 368 V CB 1.523 33.477 31.823 0.219 0.000 0.992 368 V HN 0.328 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 1.396 42.248 40.800 0.087 0.000 1.048 369 D HN 0.717 nan 8.370 nan 0.000 0.512 370 V N -0.373 119.623 119.914 0.137 0.000 2.444 370 V HA 0.278 4.398 4.120 0.000 0.000 0.294 370 V C 0.552 176.717 176.094 0.118 0.000 1.022 370 V CA -0.790 61.558 62.300 0.079 0.000 0.850 370 V CB 1.683 33.489 31.823 -0.029 0.000 0.992 370 V HN 0.050 nan 8.190 nan 0.000 0.426 371 Q N 3.925 123.781 119.800 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 1.435 57.314 55.803 0.127 0.000 0.841 371 Q CB 0.001 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 -0.943 120.350 121.223 0.117 0.000 2.319 372 L HA 0.489 4.829 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 1.510 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 1.742 121.642 119.950 -0.083 0.000 2.610 373 F HA 0.447 4.974 4.527 0.000 0.000 0.355 373 F C -0.065 175.661 175.800 -0.125 0.000 1.140 373 F CA -0.390 57.518 58.000 -0.155 0.000 1.037 373 F CB 1.285 40.154 39.000 -0.218 0.000 1.287 373 F HN 0.186 nan 8.300 nan 0.000 0.457 374 I N 3.947 124.506 120.570 -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 0.454 61.781 61.300 0.045 0.000 1.372 374 I CB 1.079 39.081 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 -0.397 18.522 19.000 -0.134 0.000 1.020 375 A HN 0.712 nan 8.150 nan 0.000 0.476 376 G N 1.221 110.045 108.800 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 1.596 46.731 45.100 0.059 0.000 0.759 376 G HN 0.888 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 -0.714 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 1.325 120.610 119.300 -0.026 0.000 2.791 378 C HA 0.658 5.118 4.460 0.000 0.000 0.270 378 C C 2.790 177.768 174.990 -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 26.184 27.740 0.165 0.000 1.904 378 C HN 0.720 nan 8.230 nan 0.000 0.603 379 A N 1.946 124.751 122.820 -0.025 0.000 1.940 379 A HA -0.128 4.192 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 2.469 54.478 52.037 -0.047 0.000 0.647 379 A CB -1.145 17.818 19.000 -0.062 0.000 0.821 379 A HN 0.566 nan 8.150 nan 0.000 0.457 380 G N -1.053 107.614 108.800 -0.221 0.000 2.464 380 G HA2 0.090 4.050 3.960 0.000 0.000 0.217 380 G HA3 0.090 4.050 3.960 0.000 0.000 0.217 380 G C 0.792 175.642 174.900 -0.084 0.000 1.138 380 G CA 0.741 45.733 45.100 -0.180 0.000 0.793 380 G HN 0.539 nan 8.290 nan 0.000 0.539 381 E N 0.905 121.088 120.200 -0.029 0.000 2.455 381 E HA 0.255 4.605 4.350 0.000 0.000 0.259 381 E C 0.575 177.184 176.600 0.016 0.000 1.245 381 E CA -0.117 56.298 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 2.490 118.210 115.700 0.034 0.000 2.784 382 S HA -0.136 4.334 4.470 0.000 0.000 0.322 382 S C 1.497 176.121 174.600 0.040 0.000 1.234 382 S CA -0.105 58.116 58.200 0.034 0.000 1.064 382 S CB 0.020 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 3.204 124.443 121.223 0.027 0.000 2.058 383 L HA -0.339 4.001 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 2.177 57.037 54.840 0.034 0.000 0.799 383 L CB -0.649 41.440 42.059 0.050 0.000 0.900 383 L HN 0.802 nan 8.230 nan 0.000 0.442 384 E N -0.965 119.297 120.200 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 2.326 58.803 56.400 0.127 0.000 0.872 384 E CB -0.558 29.201 29.700 0.098 0.000 0.785 384 E HN 0.554 nan 8.360 nan 0.000 0.476 385 T N 0.063 114.686 114.554 0.115 0.000 2.778 385 T HA -0.205 4.145 4.350 0.000 0.000 0.269 385 T C 1.866 176.653 174.700 0.144 0.000 1.050 385 T CA 1.581 63.758 62.100 0.129 0.000 1.137 385 T CB -0.296 68.641 68.868 0.115 0.000 0.860 385 T HN 0.312 nan 8.240 nan 0.000 0.468 386 A N 0.560 123.448 122.820 0.114 0.000 1.927 386 A HA -0.114 4.206 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 2.649 54.742 52.037 0.094 0.000 0.639 386 A CB -0.977 18.029 19.000 0.010 0.000 0.820 386 A HN 0.629 nan 8.150 nan 0.000 0.451 387 S N -1.342 114.508 115.700 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 0.822 nan 8.310 nan 0.000 0.469 388 T N 2.014 116.703 114.554 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 -0.525 68.431 68.868 0.145 0.000 0.871 388 T HN 0.103 nan 8.240 nan 0.000 0.479 389 V N 1.407 121.448 119.914 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 2.095 64.542 62.300 0.245 0.000 0.995 389 V CB -0.949 31.038 31.823 0.273 0.000 0.635 389 V HN 0.510 nan 8.190 nan 0.000 0.448 390 Q N -0.056 119.817 119.800 0.121 0.000 2.047 390 Q HA -0.346 3.994 4.340 0.000 0.000 0.211 390 Q C 2.373 178.446 176.000 0.123 0.000 1.005 390 Q CA 2.322 58.152 55.803 0.046 0.000 0.866 390 Q CB -0.384 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 -0.300 120.252 120.400 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 1.927 58.361 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 -0.206 118.892 119.070 0.046 0.000 2.389 392 H HA -0.073 4.483 4.556 0.000 0.000 0.299 392 H C 1.863 177.165 175.328 -0.044 0.000 1.081 392 H CA 1.301 57.358 56.048 0.016 0.000 1.345 392 H CB 0.240 30.039 29.762 0.062 0.000 1.393 392 H HN -0.007 nan 8.280 nan 0.000 0.520 393 V N 1.002 120.722 119.914 -0.323 0.000 2.392 393 V HA -0.237 3.883 4.120 0.000 0.000 0.249 393 V C 2.853 178.702 176.094 -0.408 0.000 1.059 393 V CA 1.371 63.359 62.300 -0.519 0.000 1.051 393 V CB -0.546 30.883 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 2.237 178.205 176.094 -0.211 0.000 1.059 394 V CA 2.241 64.428 62.300 -0.188 0.000 1.051 394 V CB -0.496 31.287 31.823 -0.067 0.000 0.658 394 V HN 0.549 nan 8.190 nan 0.000 0.455 395 S N -1.478 114.127 115.700 -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 0.223 58.359 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 -0.974 119.440 120.570 -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 -0.332 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 0.481 108.966 108.800 -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 0.767 45.528 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 40.218 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 1.555 63.766 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 -0.148 120.227 120.500 -0.208 0.000 2.257 400 R HA 0.131 4.471 4.340 0.000 0.000 0.195 400 R C 0.928 177.107 176.300 -0.201 0.000 0.921 400 R CA 0.098 56.107 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 0.373 nan 8.270 nan 0.000 0.571 401 Q N 1.361 120.909 119.800 -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 56.683 55.803 -0.572 0.000 0.877 401 Q CB -1.233 27.266 28.738 -0.399 0.000 1.250 401 Q HN 0.520 nan 8.270 nan 0.000 0.481 402 D N -0.172 120.201 120.400 -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 0.217 54.267 54.000 0.082 0.000 0.849 402 D CB 0.064 40.907 40.800 0.071 0.000 1.116 402 D HN 0.357 nan 8.370 nan 0.000 0.502 403 C N -0.056 119.349 119.300 0.175 0.000 3.232 403 C HA 0.602 5.062 4.460 0.000 0.000 0.315 403 C C -1.889 173.230 174.990 0.214 0.000 1.401 403 C CA -1.207 57.924 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 0.574 121.894 121.223 0.163 0.000 2.611 404 L HA 0.720 5.060 4.340 0.000 0.000 0.260 404 L C -1.691 175.225 176.870 0.076 0.000 0.924 404 L CA -0.313 54.599 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 5.115 125.027 119.914 -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 -0.511 61.746 62.300 -0.071 0.000 0.848 405 V CB 1.802 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 3.994 125.239 121.223 0.037 0.000 2.346 406 L HA 1.018 5.358 4.340 0.000 0.000 0.274 406 L C -0.585 176.291 176.870 0.010 0.000 1.007 406 L CA -0.297 54.561 54.840 0.029 0.000 0.818 406 L CB 1.695 43.773 42.059 0.031 0.000 1.284 406 L HN 0.529 nan 8.230 nan 0.000 0.424 407 C N 0.301 119.599 119.300 -0.003 0.000 2.880 407 C HA 0.809 5.269 4.460 0.000 0.000 0.320 407 C C -0.041 174.890 174.990 -0.100 0.000 1.176 407 C CA -0.553 58.434 59.018 -0.052 0.000 1.390 407 C CB 1.741 29.413 27.740 -0.113 0.000 1.846 407 C HN 0.954 nan 8.230 nan 0.000 0.478 408 S N 2.180 117.798 115.700 -0.138 0.000 2.566 408 S HA 0.794 5.264 4.470 0.000 0.000 0.298 408 S C -2.717 171.701 174.600 -0.303 0.000 1.083 408 S CA -0.968 57.071 58.200 -0.268 0.000 0.978 408 S CB 1.748 64.781 63.200 -0.279 0.000 1.073 408 S HN 0.682 nan 8.310 nan 0.000 0.491 409 P HA 0.310 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 -1.564 61.268 63.100 -0.447 0.000 0.791 409 P CB -0.635 30.824 31.700 -0.401 0.000 0.978 410 P HA 0.288 nan 4.420 nan 0.000 0.280 410 P C 1.139 178.374 177.300 -0.109 0.000 1.244 410 P CA -0.205 62.767 63.100 -0.212 0.000 0.784 410 P CB 0.465 31.873 31.700 -0.487 0.000 0.913 411 R N 2.108 122.438 120.500 -0.283 0.000 2.112 411 R HA -0.246 4.094 4.340 0.000 0.000 0.242 411 R C 1.745 177.913 176.300 -0.221 0.000 1.137 411 R CA 1.939 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 -0.840 119.252 120.200 -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 58.420 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 0.277 nan 8.360 nan 0.000 0.463 413 T N -0.960 113.510 114.554 -0.141 0.000 3.055 413 T HA 0.024 4.374 4.350 0.000 0.000 0.265 413 T C 1.409 176.044 174.700 -0.109 0.000 1.111 413 T CA 0.593 62.620 62.100 -0.122 0.000 1.118 413 T CB 0.339 69.018 68.868 -0.316 0.000 0.909 413 T HN -0.038 nan 8.240 nan 0.000 0.501 414 V N -0.716 119.121 119.914 -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 0.250 62.473 62.300 -0.128 0.000 1.095 414 V CB 1.030 32.797 31.823 -0.094 0.000 0.899 414 V HN 0.240 nan 8.190 nan 0.000 0.440 415 V N 0.541 120.265 119.914 -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 2.200 64.159 62.300 -0.568 0.000 1.044 415 V CB -0.785 30.454 31.823 -0.973 0.000 0.688 415 V HN 0.534 nan 8.190 nan 0.000 0.462 416 G N 1.607 110.265 108.800 -0.237 0.000 2.464 416 G HA2 -0.098 3.862 3.960 0.000 0.000 0.214 416 G HA3 -0.098 3.862 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 1.095 46.118 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 -3.346 57.928 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 0.164 nan 4.420 nan 0.000 0.276 418 P C 0.816 178.109 177.300 -0.012 0.000 1.252 418 P CA -0.468 62.624 63.100 -0.014 0.000 0.802 418 P CB 0.977 32.674 31.700 -0.006 0.000 1.035 419 V N 0.347 120.256 119.914 -0.007 0.000 2.392 419 V HA -0.227 3.893 4.120 0.000 0.000 0.249 419 V C 2.482 178.577 176.094 0.002 0.000 1.059 419 V CA 2.481 64.778 62.300 -0.004 0.000 1.051 419 V CB -1.946 29.877 31.823 0.000 0.000 0.658 419 V HN 0.621 nan 8.190 nan 0.000 0.455 420 T N 0.370 114.926 114.554 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 0.933 121.440 120.500 0.013 0.000 2.091 421 R HA -0.042 4.298 4.340 0.000 0.000 0.238 421 R C 2.840 179.156 176.300 0.028 0.000 1.136 421 R CA 1.207 57.320 56.100 0.021 0.000 0.959 421 R CB -0.705 29.604 30.300 0.015 0.000 0.856 421 R HN 0.416 nan 8.270 nan 0.000 0.437 422 A N 0.975 123.801 122.820 0.010 0.000 1.870 422 A HA -0.228 4.092 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 2.304 54.341 52.037 -0.000 0.000 0.650 422 A CB -0.965 18.023 19.000 -0.019 0.000 0.836 422 A HN 0.152 nan 8.150 nan 0.000 0.454 423 V N 0.421 120.346 119.914 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 2.203 64.518 62.300 0.025 0.000 1.024 423 V CB -1.059 30.776 31.823 0.021 0.000 0.648 423 V HN 0.517 nan 8.190 nan 0.000 0.447 424 D N 0.618 121.052 120.400 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 1.756 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 0.574 119.366 118.700 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 53.663 53.050 0.256 0.000 0.851 425 N CB -0.819 37.786 38.487 0.198 0.000 1.036 425 N HN 0.227 nan 8.380 nan 0.000 0.422 426 L N 0.772 122.012 121.223 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 1.093 55.962 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 -0.638 119.344 119.914 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 -0.810 31.058 31.823 0.074 0.000 0.664 427 V HN 0.465 nan 8.190 nan 0.000 0.453 428 N N -0.426 118.386 118.700 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 0.699 nan 8.380 nan 0.000 0.424 429 W N 2.249 123.553 121.300 0.007 0.000 2.363 429 W HA 0.008 4.668 4.660 0.000 0.000 0.296 429 W C 1.663 178.200 176.519 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 -0.468 0.000 1.131 429 W HN -0.058 nan 8.180 nan 0.000 0.530 430 R N -0.410 120.107 120.500 0.028 0.000 2.316 430 R HA -0.026 4.314 4.340 0.000 0.000 0.202 430 R C 1.741 177.966 176.300 -0.125 0.000 1.029 430 R CA 1.501 57.539 56.100 -0.103 0.000 1.018 430 R CB -0.374 29.935 30.300 0.016 0.000 0.888 430 R HN 0.330 nan 8.270 nan 0.000 0.471 431 T N -2.904 111.616 114.554 -0.056 0.000 3.361 431 T HA 0.436 4.786 4.350 0.000 0.000 0.241 431 T C 0.853 175.540 174.700 -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 0.616 123.465 122.820 0.049 0.000 3.522 432 A HA 0.598 4.918 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 -1.375 17.644 19.000 0.032 0.000 0.984 432 A HN 1.811 nan 8.150 nan 0.000 0.456 433 A N -1.169 121.696 122.820 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 2.540 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 1.614 176.495 174.900 -0.031 0.000 1.458 434 G CA 1.835 46.950 45.100 0.026 0.000 0.919 434 G HN 1.343 nan 8.290 nan 0.000 0.508 435 S N -0.097 115.510 115.700 -0.155 0.000 2.404 435 S HA 0.063 4.533 4.470 0.000 0.000 0.223 435 S C 0.954 175.395 174.600 -0.264 0.000 1.040 435 S CA 0.426 58.436 58.200 -0.318 0.000 0.957 435 S CB -0.204 62.639 63.200 -0.594 0.000 0.826 435 S HN 0.427 nan 8.310 nan 0.000 0.491 436 Y N 2.135 122.508 120.300 0.122 0.000 2.826 436 Y HA 0.368 4.918 4.550 0.000 0.000 0.371 436 Y C 1.754 177.744 175.900 0.149 0.000 1.252 436 Y CA -0.534 57.680 58.100 0.189 0.000 1.813 436 Y CB -0.766 37.916 38.460 0.370 0.000 1.913 436 Y HN 0.083 nan 8.280 nan 0.000 0.447 437 T N -1.046 113.615 114.554 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 1.756 122.230 120.400 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 -0.445 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 2.327 121.159 118.700 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 -0.019 53.211 53.050 0.300 0.000 1.212 439 N CB -0.484 38.200 38.487 0.328 0.000 1.478 439 N HN 0.464 nan 8.380 nan 0.000 0.548 440 N N -0.220 118.590 118.700 0.184 0.000 2.434 440 N HA 0.116 4.856 4.740 0.000 0.000 0.266 440 N C -0.531 174.800 175.510 -0.298 0.000 1.223 440 N CA -0.413 52.596 53.050 -0.067 0.000 0.972 440 N CB 0.844 39.293 38.487 -0.063 0.000 1.207 440 N HN 0.025 nan 8.380 nan 0.000 0.525 441 F N 0.180 119.517 119.950 -1.021 0.000 2.850 441 F HA 0.297 4.824 4.527 0.000 0.000 0.329 441 F C 0.200 175.660 175.800 -0.567 0.000 1.182 441 F CA -1.102 56.329 58.000 -0.947 0.000 1.270 441 F CB -0.691 37.153 39.000 -1.928 0.000 0.979 441 F HN 0.439 nan 8.300 nan 0.000 0.506 442 N N 3.381 121.806 118.700 -0.460 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 -0.644 37.717 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 -0.393 175.483 176.117 -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 -0.845 173.683 174.600 -0.119 0.000 1.401 444 S CA -0.371 57.717 58.200 -0.187 0.000 1.221 444 S CB 0.227 63.342 63.200 -0.141 0.000 1.407 444 S HN 0.832 nan 8.310 nan 0.000 0.406 445 S N 1.516 117.153 115.700 -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 2.266 116.830 114.554 0.018 0.000 3.072 446 T HA 0.028 4.378 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 -0.183 0.000 0.910 446 T HN 0.722 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 1.546 177.398 175.900 -0.079 0.000 1.127 447 Y CA -0.696 57.355 58.100 -0.081 0.000 1.288 447 Y CB 0.038 38.431 38.460 -0.112 0.000 1.084 447 Y HN 0.319 nan 8.280 nan 0.000 0.530 448 A N 1.167 124.019 122.820 0.053 0.000 2.302 448 A HA 0.710 5.030 4.320 0.000 0.000 0.295 448 A C -0.076 177.528 177.584 0.033 0.000 1.235 448 A CA -0.107 51.952 52.037 0.037 0.000 0.876 448 A CB -0.333 18.665 19.000 -0.004 0.000 1.133 448 A HN 0.230 nan 8.150 nan 0.000 0.533 449 A N 3.763 126.613 122.820 0.050 0.000 2.311 449 A HA 0.623 4.943 4.320 0.000 0.000 0.306 449 A C -0.062 177.562 177.584 0.067 0.000 1.189 449 A CA -0.461 51.597 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 0.754 121.379 120.570 0.090 0.000 3.210 450 I HA 0.662 4.832 4.170 0.000 0.000 0.316 450 I C -1.008 175.113 176.117 0.007 0.000 1.067 450 I CA -0.542 60.807 61.300 0.081 0.000 1.047 450 I CB 1.980 40.097 38.000 0.195 0.000 1.352 450 I HN 0.709 nan 8.210 nan 0.000 0.565 451 D N 1.312 121.684 120.400 -0.046 0.000 2.738 451 D HA 0.436 5.076 4.640 0.000 0.000 0.218 451 D C -0.116 176.053 176.300 -0.218 0.000 1.345 451 D CA -0.147 53.782 54.000 -0.118 0.000 0.943 451 D CB 1.690 42.410 40.800 -0.134 0.000 1.514 451 D HN 0.620 nan 8.370 nan 0.000 0.585 452 G N 3.042 111.733 108.800 -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 0.441 175.259 174.900 -0.138 0.000 1.076 452 G CA 0.019 45.046 45.100 -0.122 0.000 0.789 452 G HN 0.564 nan 8.290 nan 0.000 0.546 453 N N -1.884 116.718 118.700 -0.162 0.000 3.550 453 N HA 0.512 5.252 4.740 0.000 0.000 0.357 453 N C -1.566 173.780 175.510 -0.272 0.000 1.585 453 N CA -0.862 52.090 53.050 -0.163 0.000 0.651 453 N CB 0.971 39.443 38.487 -0.025 0.000 2.273 453 N HN 0.005 nan 8.380 nan 0.000 0.631 454 Y N -0.046 120.273 120.300 0.033 0.000 2.441 454 Y HA 0.286 4.836 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 2.336 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 2.854 123.618 120.400 0.606 0.000 2.118 455 K HA 0.231 4.551 4.320 0.000 0.000 0.264 455 K C -1.791 175.084 176.600 0.457 0.000 1.000 455 K CA -0.442 56.134 56.287 0.481 0.000 0.929 455 K CB 0.945 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 3.090 123.337 120.300 -0.088 0.000 2.587 456 Y HA 0.179 4.729 4.550 0.000 0.000 0.328 456 Y C -0.188 175.548 175.900 -0.273 0.000 0.980 456 Y CA -0.315 57.417 58.100 -0.613 0.000 1.272 456 Y CB 0.918 38.612 38.460 -1.276 0.000 1.094 456 Y HN 0.707 nan 8.280 nan 0.000 0.503 457 Q N 3.217 122.795 119.800 -0.369 0.000 2.166 457 Q HA 0.327 4.667 4.340 0.000 0.000 0.226 457 Q C -1.612 174.229 176.000 -0.266 0.000 0.989 457 Q CA -0.985 54.703 55.803 -0.192 0.000 0.966 457 Q CB 1.460 30.164 28.738 -0.057 0.000 1.173 457 Q HN 0.713 nan 8.270 nan 0.000 0.509 458 Y N 0.508 120.683 120.300 -0.209 0.000 2.377 458 Y HA 0.298 4.848 4.550 0.000 0.000 0.339 458 Y C -1.207 174.625 175.900 -0.114 0.000 1.011 458 Y CA -0.908 57.079 58.100 -0.188 0.000 1.093 458 Y CB 1.626 40.009 38.460 -0.129 0.000 1.201 458 Y HN 0.529 nan 8.280 nan 0.000 0.455 459 D N 6.397 126.288 120.400 -0.849 0.000 2.499 459 D HA 0.075 4.715 4.640 0.000 0.000 0.225 459 D C 0.746 176.549 176.300 -0.828 0.000 1.124 459 D CA -0.342 53.308 54.000 -0.584 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 2.396 122.414 120.400 -0.636 0.000 2.362 460 K HA -0.224 4.096 4.320 0.000 0.000 0.202 460 K C 0.379 176.717 176.600 -0.437 0.000 1.045 460 K CA 1.082 57.123 56.287 -0.410 0.000 0.936 460 K CB -0.153 32.237 32.500 -0.183 0.000 0.747 460 K HN 0.352 nan 8.250 nan 0.000 0.467 461 Y N 1.632 121.785 120.300 -0.244 0.000 2.186 461 Y HA 0.044 4.594 4.550 0.000 0.000 0.286 461 Y C 2.231 178.013 175.900 -0.197 0.000 1.109 461 Y CA 0.984 58.958 58.100 -0.210 0.000 1.099 461 Y CB -0.435 37.846 38.460 -0.298 0.000 1.030 461 Y HN 0.084 nan 8.280 nan 0.000 0.495 462 N N 0.212 118.878 118.700 -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 -0.125 0.000 1.073 462 N CA 1.527 54.524 53.050 -0.089 0.000 0.911 462 N CB -0.329 38.099 38.487 -0.099 0.000 0.964 462 N HN 0.316 nan 8.380 nan 0.000 0.447 463 D N -0.324 119.941 120.400 -0.225 0.000 2.739 463 D HA -0.143 4.497 4.640 0.000 0.000 0.240 463 D C -1.382 174.804 176.300 -0.190 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 -0.050 nan 8.370 nan 0.000 0.434 464 V N 0.144 119.865 119.914 -0.322 0.000 3.049 464 V HA 0.543 4.663 4.120 0.000 0.000 0.309 464 V C 0.297 176.235 176.094 -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 3.009 121.605 118.700 -0.173 0.000 2.514 465 N HA 0.530 5.270 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 -0.217 52.602 53.050 -0.385 0.000 0.978 465 N CB 1.429 39.742 38.487 -0.289 0.000 1.106 465 N HN 0.740 nan 8.380 nan 0.000 0.461 466 R N 1.497 121.527 120.500 -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 0.466 nan 8.270 nan 0.000 0.455 467 W N 4.237 125.487 121.300 -0.084 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 -0.277 57.072 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 2.028 122.092 119.914 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 0.320 nan 8.190 nan 0.000 0.428 469 P HA 0.028 nan 4.420 nan 0.000 0.264 469 P C 0.351 177.852 177.300 0.334 0.000 1.193 469 P CA 0.089 63.575 63.100 0.645 0.000 0.763 469 P CB 1.176 33.109 31.700 0.389 0.000 0.810 470 L N 4.712 126.058 121.223 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 0.054 0.000 1.106 470 L CA 1.723 56.625 54.840 0.104 0.000 0.793 470 L CB -1.706 40.375 42.059 0.036 0.000 0.927 470 L HN 0.438 nan 8.230 nan 0.000 0.446 471 A N 0.045 122.873 122.820 0.013 0.000 1.884 471 A HA -0.290 4.030 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 2.393 54.438 52.037 0.014 0.000 0.637 471 A CB -1.306 17.694 19.000 -0.000 0.000 0.827 471 A HN 0.541 nan 8.150 nan 0.000 0.450 472 A N -0.666 122.210 122.820 0.093 0.000 1.971 472 A HA -0.325 3.995 4.320 0.000 0.000 0.222 472 A C 1.958 179.660 177.584 0.196 0.000 1.182 472 A CA 2.426 54.541 52.037 0.129 0.000 0.649 472 A CB -0.663 18.414 19.000 0.129 0.000 0.818 472 A HN 0.640 nan 8.150 nan 0.000 0.458 473 D N -0.029 120.460 120.400 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 -0.092 0.000 0.977 473 D CA 1.516 55.589 54.000 0.122 0.000 0.844 473 D CB -0.311 40.573 40.800 0.140 0.000 1.002 473 D HN 0.580 nan 8.370 nan 0.000 0.461 474 I N -0.609 119.914 120.570 -0.077 0.000 2.399 474 I HA -0.241 3.929 4.170 0.000 0.000 0.254 474 I C 2.241 178.287 176.117 -0.119 0.000 1.146 474 I CA 1.653 62.871 61.300 -0.137 0.000 1.412 474 I CB -0.447 37.514 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 -0.032 4.288 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 1.824 53.925 52.037 0.106 0.000 0.623 475 A CB -1.579 17.531 19.000 0.183 0.000 0.818 475 A HN 0.562 nan 8.150 nan 0.000 0.443 476 G N -0.715 108.121 108.800 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 45.832 45.100 -0.374 0.000 0.775 476 G HN 0.422 nan 8.290 nan 0.000 0.545 477 L N 0.348 121.132 121.223 -0.732 0.000 2.456 477 L HA 0.090 4.430 4.340 0.000 0.000 0.224 477 L C 2.309 179.044 176.870 -0.225 0.000 1.148 477 L CA 0.777 55.262 54.840 -0.591 0.000 0.825 477 L CB -0.321 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 -2.168 117.047 119.300 -0.141 0.000 2.541 478 C HA 0.204 4.664 4.460 0.000 0.000 0.284 478 C C 2.853 177.833 174.990 -0.018 0.000 1.341 478 C CA 0.184 59.172 59.018 -0.050 0.000 1.732 478 C CB -0.974 26.762 27.740 -0.008 0.000 2.126 478 C HN 0.626 nan 8.230 nan 0.000 0.505 479 A N 0.907 123.726 122.820 -0.001 0.000 2.042 479 A HA -0.184 4.136 4.320 0.000 0.000 0.222 479 A C 2.086 179.672 177.584 0.003 0.000 1.167 479 A CA 1.605 53.656 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 0.441 176.740 176.300 -0.001 0.000 0.840 480 R CA 0.841 56.943 56.100 0.002 0.000 1.694 480 R CB -1.588 28.724 30.300 0.020 0.000 0.620 480 R HN 0.357 nan 8.270 nan 0.000 0.667 481 T N 2.801 117.351 114.554 -0.007 0.000 2.777 481 T HA -0.088 4.262 4.350 0.000 0.000 0.273 481 T C 0.085 174.782 174.700 -0.004 0.000 1.016 481 T CA 0.482 62.578 62.100 -0.006 0.000 1.156 481 T CB -0.260 68.600 68.868 -0.014 0.000 1.019 481 T HN 0.253 nan 8.240 nan 0.000 0.503 482 D N 1.681 122.081 120.400 0.000 0.000 3.343 482 D HA -0.187 4.453 4.640 0.000 0.000 0.231 482 D C 0.310 176.614 176.300 0.007 0.000 1.749 482 D CA 1.383 55.385 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 -0.519 118.186 118.700 0.009 0.000 2.483 483 N HA 0.589 5.329 4.740 0.000 0.000 0.285 483 N C -0.242 175.278 175.510 0.018 0.000 1.210 483 N CA -0.519 52.541 53.050 0.016 0.000 0.931 483 N CB 1.122 39.621 38.487 0.020 0.000 1.220 483 N HN 0.435 nan 8.380 nan 0.000 0.542 497 G N 1.901 110.702 108.800 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 -0.745 174.173 174.900 0.031 0.000 1.286 497 G CA -1.015 44.095 45.100 0.016 0.000 1.077 497 G HN 0.040 nan 8.290 nan 0.000 0.551 498 Q N 0.477 120.301 119.800 0.039 0.000 2.394 498 Q HA 0.296 4.636 4.340 0.000 0.000 0.303 498 Q C 1.456 177.509 176.000 0.087 0.000 1.117 498 Q CA 0.244 56.078 55.803 0.052 0.000 0.966 498 Q CB 0.341 29.106 28.738 0.045 0.000 1.275 498 Q HN 1.016 nan 8.270 nan 0.000 0.429 499 I N 1.631 122.260 120.570 0.098 0.000 2.677 499 I HA 0.094 4.264 4.170 0.000 0.000 0.305 499 I C 0.673 176.877 176.117 0.146 0.000 0.988 499 I CA -0.363 61.036 61.300 0.164 0.000 1.260 499 I CB 0.216 38.303 38.000 0.144 0.000 1.410 499 I HN 0.742 nan 8.210 nan 0.000 0.523 500 L N 2.718 124.045 121.223 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 1.703 56.579 54.840 0.059 0.000 0.749 500 L CB -0.717 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 -1.152 117.584 118.700 0.059 0.000 2.214 501 N HA 0.150 4.890 4.740 0.000 0.000 0.214 501 N C -0.094 175.451 175.510 0.058 0.000 1.132 501 N CA -0.150 52.927 53.050 0.046 0.000 0.856 501 N CB 0.040 38.556 38.487 0.048 0.000 1.020 501 N HN -0.052 nan 8.380 nan 0.000 0.509 502 V N 1.735 121.694 119.914 0.075 0.000 3.178 502 V HA -0.005 4.115 4.120 0.000 0.000 0.306 502 V C 1.488 177.621 176.094 0.065 0.000 1.107 502 V CA 0.485 62.834 62.300 0.081 0.000 1.195 502 V CB 0.641 32.523 31.823 0.098 0.000 0.993 502 V HN 0.465 nan 8.190 nan 0.000 0.493 503 I N -0.890 119.728 120.570 0.080 0.000 4.453 503 I HA 0.555 4.725 4.170 0.000 0.000 0.342 503 I C -0.120 176.048 176.117 0.086 0.000 1.341 503 I CA -0.169 61.178 61.300 0.079 0.000 1.217 503 I CB 0.192 38.246 38.000 0.090 0.000 1.545 503 I HN 0.620 nan 8.210 nan 0.000 0.557 504 K N 1.702 122.156 120.400 0.090 0.000 2.806 504 K HA 0.401 4.721 4.320 0.000 0.000 0.293 504 K C -2.290 174.404 176.600 0.157 0.000 1.135 504 K CA -0.552 55.771 56.287 0.060 0.000 0.960 504 K CB 1.453 33.885 32.500 -0.114 0.000 1.374 504 K HN 0.260 nan 8.250 nan 0.000 0.400 505 L N 2.750 124.100 121.223 0.212 0.000 2.341 505 L HA 0.561 4.901 4.340 0.000 0.000 0.267 505 L C 1.375 178.469 176.870 0.373 0.000 1.009 505 L CA -0.586 54.450 54.840 0.328 0.000 0.819 505 L CB 1.763 43.940 42.059 0.195 0.000 1.323 505 L HN 0.933 nan 8.230 nan 0.000 0.425 506 A N 3.000 126.039 122.820 0.364 0.000 1.948 506 A HA -0.049 4.271 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 1.480 53.565 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 -4.725 115.883 120.570 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 0.050 0.000 1.128 507 I CA -0.753 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 2.676 122.899 120.200 0.039 0.000 2.343 508 E HA 0.268 4.618 4.350 0.000 0.000 0.286 508 E C -0.517 176.098 176.600 0.025 0.000 0.915 508 E CA -0.165 56.257 56.400 0.037 0.000 0.784 508 E CB 2.633 32.361 29.700 0.047 0.000 1.251 508 E HN 0.888 nan 8.360 nan 0.000 0.407 509 T N -1.067 113.499 114.554 0.021 0.000 3.075 509 T HA 0.344 4.694 4.350 0.000 0.000 0.251 509 T C -1.121 173.587 174.700 0.014 0.000 0.979 509 T CA -0.035 62.077 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