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_A 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 0.671 119.385 118.700 0.024 0.000 2.862 22 N HA -0.167 4.573 4.740 0.000 0.000 0.248 22 N C -0.552 174.974 175.510 0.027 0.000 1.116 22 N CA 1.557 54.620 53.050 0.022 0.000 0.727 22 N CB -1.915 36.584 38.487 0.020 0.000 1.083 22 N HN 1.106 nan 8.380 nan 0.000 0.555 23 S N -3.888 111.830 115.700 0.030 0.000 3.807 23 S HA -0.224 4.246 4.470 0.000 0.000 0.304 23 S C 0.205 174.832 174.600 0.045 0.000 1.152 23 S CA 2.011 60.232 58.200 0.035 0.000 0.852 23 S CB -2.457 60.762 63.200 0.032 0.000 0.924 23 S HN 1.872 nan 8.310 nan 0.000 0.545 24 T N -0.757 113.825 114.554 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 1.521 63.654 62.100 0.056 0.000 2.005 24 T CB -2.025 66.876 68.868 0.055 0.000 1.752 24 T HN 2.380 nan 8.240 nan 0.000 0.747 25 G N 2.902 111.747 108.800 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 0.227 175.208 174.900 0.136 0.000 0.713 25 G CA 0.186 45.347 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 0.768 175.490 174.700 0.037 0.000 0.956 26 T CA -0.036 62.112 62.100 0.080 0.000 0.987 26 T CB 1.411 70.312 68.868 0.056 0.000 0.920 26 T HN 0.651 nan 8.240 nan 0.000 0.470 27 A N 2.978 125.796 122.820 -0.002 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 -0.700 51.214 52.037 -0.204 0.000 0.851 27 A CB 0.449 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 -0.617 121.890 122.820 -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 -1.487 0.000 1.266 28 A HN 1.902 nan 8.150 nan 0.000 0.403 29 L N 1.929 122.927 121.223 -0.375 0.000 2.455 29 L HA 0.951 5.291 4.340 0.000 0.000 0.264 29 L C -0.577 175.978 176.870 -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 44.017 42.059 -0.165 0.000 1.317 29 L HN 1.466 nan 8.230 nan 0.000 0.407 30 A N 2.876 125.015 122.820 -1.135 0.000 2.422 30 A HA 1.005 5.325 4.320 0.000 0.000 0.302 30 A C -0.411 176.681 177.584 -0.821 0.000 1.041 30 A CA 0.185 51.493 52.037 -1.214 0.000 0.708 30 A CB 1.517 19.316 19.000 -2.002 0.000 1.257 30 A HN 1.371 nan 8.150 nan 0.000 0.414 31 G N 0.800 109.104 108.800 -0.827 0.000 2.342 31 G HA2 0.470 4.430 3.960 0.000 0.000 0.297 31 G HA3 0.470 4.430 3.960 0.000 0.000 0.297 31 G C -1.619 172.295 174.900 -1.644 0.000 1.313 31 G CA -0.968 43.413 45.100 -1.199 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 -1.116 0.000 1.044 32 K CA 0.104 55.683 56.287 -1.181 0.000 0.944 32 K CB 1.103 33.150 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 0.033 0.000 1.069 33 F CA -1.013 56.968 58.000 -0.032 0.000 0.953 33 F CB 1.907 40.948 39.000 0.069 0.000 1.322 33 F HN 0.487 nan 8.300 nan 0.000 0.479 34 Q N 0.717 120.726 119.800 0.348 0.000 2.435 34 Q HA -0.024 4.316 4.340 0.000 0.000 0.207 34 Q C -0.835 175.385 176.000 0.366 0.000 0.956 34 Q CA 0.798 56.749 55.803 0.247 0.000 0.917 34 Q CB 0.549 29.387 28.738 0.168 0.000 0.997 34 Q HN 0.577 nan 8.270 nan 0.000 0.497 35 W N -0.508 120.817 121.300 0.042 0.000 3.439 35 W HA 0.408 5.068 4.660 0.000 0.000 0.323 35 W C -0.391 175.953 176.519 -0.293 0.000 1.174 35 W CA -0.657 56.620 57.345 -0.113 0.000 1.224 35 W CB 1.209 30.564 29.460 -0.175 0.000 1.348 35 W HN 0.033 nan 8.180 nan 0.000 0.498 36 G N 4.352 112.624 108.800 -0.880 0.000 2.631 36 G HA2 0.291 4.251 3.960 0.000 0.000 0.271 36 G HA3 0.291 4.251 3.960 0.000 0.000 0.271 36 G C -2.452 171.236 174.900 -2.020 0.000 1.302 36 G CA -0.769 43.737 45.100 -0.990 0.000 1.002 36 G HN 0.225 nan 8.290 nan 0.000 0.519 37 P HA 0.263 nan 4.420 nan 0.000 0.268 37 P C -0.525 176.608 177.300 -0.279 0.000 1.205 37 P CA 0.123 62.927 63.100 -0.494 0.000 0.771 37 P CB 1.019 32.596 31.700 -0.205 0.000 0.858 38 A N 3.948 126.661 122.820 -0.178 0.000 2.301 38 A HA 0.514 4.834 4.320 0.000 0.000 0.298 38 A C 0.008 177.528 177.584 -0.108 0.000 1.185 38 A CA -0.665 51.252 52.037 -0.199 0.000 0.830 38 A CB -0.722 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 -0.310 119.452 119.950 -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 -0.548 0.000 0.896 39 F CB -1.552 37.253 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 -0.004 175.918 176.000 -0.129 0.000 1.053 40 Q CA -1.010 54.731 55.803 -0.104 0.000 0.817 40 Q CB 2.229 30.953 28.738 -0.024 0.000 1.326 40 Q HN 0.176 nan 8.270 nan 0.000 0.423 41 I N 2.215 122.756 120.570 -0.048 0.000 2.528 41 I HA 0.052 4.222 4.170 0.000 0.000 0.276 41 I C 0.288 176.417 176.117 0.020 0.000 1.056 41 I CA -0.130 61.146 61.300 -0.040 0.000 1.858 41 I CB -1.258 36.732 38.000 -0.016 0.000 1.448 41 I HN 0.323 nan 8.210 nan 0.000 0.776 42 K N 3.118 123.536 120.400 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 0.509 4.849 4.340 0.000 0.000 0.245 43 Q C -1.241 174.783 176.000 0.040 0.000 0.926 43 Q CA -0.884 54.942 55.803 0.039 0.000 0.895 43 Q CB 1.237 30.001 28.738 0.043 0.000 1.230 43 Q HN 0.405 nan 8.270 nan 0.000 0.450 44 V N 2.571 122.491 119.914 0.010 0.000 2.709 44 V HA 0.327 4.447 4.120 0.000 0.000 0.308 44 V C -0.116 175.991 176.094 0.021 0.000 1.062 44 V CA -0.405 61.901 62.300 0.010 0.000 0.901 44 V CB 2.127 33.917 31.823 -0.055 0.000 1.003 44 V HN 1.056 nan 8.190 nan 0.000 0.425 45 T N 1.697 116.270 114.554 0.032 0.000 3.028 45 T HA 0.198 4.548 4.350 0.000 0.000 0.250 45 T C 0.526 175.251 174.700 0.042 0.000 0.979 45 T CA 0.050 62.178 62.100 0.047 0.000 1.004 45 T CB 0.253 69.147 68.868 0.043 0.000 1.120 45 T HN 0.601 nan 8.240 nan 0.000 0.482 46 N N 1.153 119.871 118.700 0.030 0.000 2.502 46 N HA 0.322 5.062 4.740 0.000 0.000 0.280 46 N C 0.808 176.329 175.510 0.019 0.000 1.223 46 N CA -0.562 52.505 53.050 0.028 0.000 0.966 46 N CB 1.345 39.851 38.487 0.032 0.000 1.203 46 N HN 0.125 nan 8.380 nan 0.000 0.565 47 E N 0.105 120.324 120.200 0.031 0.000 2.021 47 E HA -0.044 4.306 4.350 0.000 0.000 0.189 47 E C 0.989 177.634 176.600 0.075 0.000 0.980 47 E CA 0.716 57.140 56.400 0.039 0.000 0.803 47 E CB 0.087 29.842 29.700 0.092 0.000 0.766 47 E HN 0.284 nan 8.360 nan 0.000 0.449 48 V N 1.811 121.781 119.914 0.094 0.000 3.140 48 V HA -0.179 3.941 4.120 0.000 0.000 0.269 48 V C 1.567 177.704 176.094 0.072 0.000 1.149 48 V CA 1.851 64.213 62.300 0.103 0.000 1.162 48 V CB -0.520 31.354 31.823 0.083 0.000 0.756 48 V HN 0.261 nan 8.190 nan 0.000 0.523 49 D N -0.318 120.111 120.400 0.050 0.000 2.392 49 D HA 0.014 4.654 4.640 0.000 0.000 0.206 49 D C 1.750 178.072 176.300 0.036 0.000 1.046 49 D CA 0.376 54.399 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 1.927 178.829 176.870 0.052 0.000 1.083 50 L CA 0.870 55.721 54.840 0.017 0.000 0.790 50 L CB -1.045 40.896 42.059 -0.197 0.000 0.942 50 L HN -0.182 nan 8.230 nan 0.000 0.452 51 V N 1.544 121.500 119.914 0.070 0.000 2.255 51 V HA -0.309 3.811 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 2.161 64.555 62.300 0.157 0.000 1.018 51 V CB -1.270 30.675 31.823 0.203 0.000 0.641 51 V HN 0.685 nan 8.190 nan 0.000 0.445 52 N N 0.248 118.973 118.700 0.041 0.000 2.133 52 N HA -0.209 4.531 4.740 0.000 0.000 0.193 52 N C 1.558 177.048 175.510 -0.033 0.000 1.012 52 N CA 2.623 55.672 53.050 -0.001 0.000 0.871 52 N CB -0.234 38.260 38.487 0.012 0.000 1.011 52 N HN 0.572 nan 8.380 nan 0.000 0.435 53 T N -2.402 112.116 114.554 -0.061 0.000 3.018 53 T HA 0.242 4.592 4.350 0.000 0.000 0.246 53 T C 0.030 174.382 174.700 -0.581 0.000 1.026 53 T CA 0.250 62.161 62.100 -0.314 0.000 1.081 53 T CB 0.252 68.825 68.868 -0.492 0.000 0.970 53 T HN 0.198 nan 8.240 nan 0.000 0.475 54 F N 0.575 120.473 119.950 -0.086 0.000 2.671 54 F HA 0.431 4.958 4.527 0.000 0.000 0.384 54 F C 1.755 177.564 175.800 0.015 0.000 1.351 54 F CA -1.097 56.832 58.000 -0.118 0.000 1.151 54 F CB -0.033 38.594 39.000 -0.622 0.000 1.147 54 F HN 0.108 nan 8.300 nan 0.000 0.513 55 G N 0.104 109.013 108.800 0.183 0.000 2.624 55 G HA2 -0.201 3.759 3.960 0.000 0.000 0.221 55 G HA3 -0.201 3.759 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 1.133 46.349 45.100 0.193 0.000 0.771 55 G HN 0.247 nan 8.290 nan 0.000 0.598 56 Q N -0.035 119.632 119.800 -0.223 0.000 2.297 56 Q HA 0.407 4.747 4.340 0.000 0.000 0.268 56 Q C -2.774 172.890 176.000 -0.558 0.000 1.045 56 Q CA -2.038 53.356 55.803 -0.682 0.000 0.861 56 Q CB 2.225 30.772 28.738 -0.318 0.000 1.344 56 Q HN 0.066 nan 8.270 nan 0.000 0.452 57 P HA 0.121 nan 4.420 nan 0.000 0.295 57 P C -0.367 176.842 177.300 -0.152 0.000 1.354 57 P CA -0.273 62.626 63.100 -0.335 0.000 0.814 57 P CB 0.668 32.132 31.700 -0.394 0.000 0.935 58 T N 0.130 114.658 114.554 -0.043 0.000 2.816 58 T HA 0.419 4.769 4.350 0.000 0.000 0.282 58 T C 1.348 176.047 174.700 -0.003 0.000 0.993 58 T CA -0.283 61.803 62.100 -0.024 0.000 0.994 58 T CB 0.684 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 0.170 122.988 122.820 -0.005 0.000 2.248 59 A HA 0.100 4.420 4.320 0.000 0.000 0.210 59 A C 1.896 179.493 177.584 0.023 0.000 1.174 59 A CA 1.401 53.440 52.037 0.004 0.000 0.750 59 A CB -0.895 18.104 19.000 -0.001 0.000 0.780 59 A HN 0.935 nan 8.150 nan 0.000 0.478 60 E N -2.082 118.137 120.200 0.032 0.000 2.511 60 E HA 0.098 4.448 4.350 0.000 0.000 0.209 60 E C 1.350 177.996 176.600 0.077 0.000 0.986 60 E CA 1.021 57.447 56.400 0.042 0.000 0.974 60 E CB 0.355 30.066 29.700 0.018 0.000 1.030 60 E HN 0.318 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 68.984 68.868 0.162 0.000 1.020 61 T HN 0.221 nan 8.240 nan 0.000 0.478 62 A N 2.799 125.707 122.820 0.147 0.000 1.861 62 A HA -0.361 3.959 4.320 0.000 0.000 0.248 62 A C 1.804 179.477 177.584 0.149 0.000 2.075 62 A CA 2.642 54.747 52.037 0.113 0.000 0.818 62 A CB -1.265 17.756 19.000 0.035 0.000 0.844 62 A HN 0.417 nan 8.150 nan 0.000 0.498 63 D N -2.125 118.295 120.400 0.033 0.000 2.354 63 D HA -0.079 4.561 4.640 0.000 0.000 0.216 63 D C 1.402 177.590 176.300 -0.187 0.000 0.970 63 D CA 1.188 55.117 54.000 -0.118 0.000 0.905 63 D CB -0.239 40.392 40.800 -0.280 0.000 0.903 63 D HN 0.757 nan 8.370 nan 0.000 0.508 64 Y N -1.619 118.739 120.300 0.097 0.000 2.441 64 Y HA 0.114 4.664 4.550 0.000 0.000 0.288 64 Y C 1.902 178.004 175.900 0.337 0.000 1.118 64 Y CA -0.271 57.898 58.100 0.115 0.000 1.215 64 Y CB -0.447 37.888 38.460 -0.208 0.000 1.118 64 Y HN -0.114 nan 8.280 nan 0.000 0.547 65 F N 0.445 120.629 119.950 0.390 0.000 2.031 65 F HA -0.308 4.219 4.527 0.000 0.000 0.295 65 F C 2.291 178.169 175.800 0.129 0.000 1.133 65 F CA 1.705 59.835 58.000 0.217 0.000 1.188 65 F CB -0.310 38.751 39.000 0.101 0.000 0.974 65 F HN -0.020 nan 8.300 nan 0.000 0.473 66 M N 0.281 120.144 119.600 0.438 0.000 2.110 66 M HA -0.289 4.191 4.480 0.000 0.000 0.257 66 M C 2.552 178.952 176.300 0.168 0.000 1.071 66 M CA 2.038 57.507 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 -0.552 115.228 115.700 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 0.092 0.000 1.063 67 S CA 1.900 60.161 58.200 0.102 0.000 1.108 67 S CB -0.619 62.619 63.200 0.064 0.000 0.975 67 S HN 0.606 nan 8.310 nan 0.000 0.442 68 A N 1.365 124.196 122.820 0.018 0.000 1.825 68 A HA -0.042 4.278 4.320 0.000 0.000 0.214 68 A C 2.166 179.770 177.584 0.033 0.000 1.206 68 A CA 1.792 53.788 52.037 -0.067 0.000 0.609 68 A CB -1.060 17.785 19.000 -0.257 0.000 0.851 68 A HN 0.594 nan 8.150 nan 0.000 0.445 69 M N 0.841 120.387 119.600 -0.090 0.000 2.471 69 M HA -0.282 4.198 4.480 0.000 0.000 0.260 69 M C 1.588 177.962 176.300 0.124 0.000 1.065 69 M CA 2.716 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 -0.132 4.608 4.740 0.000 0.000 0.195 70 N C 0.876 176.559 175.510 0.288 0.000 1.242 70 N CA 0.688 53.845 53.050 0.177 0.000 0.884 70 N CB -0.944 37.649 38.487 0.178 0.000 1.007 70 N HN 0.638 nan 8.380 nan 0.000 0.450 71 F N 0.188 120.220 119.950 0.137 0.000 2.453 71 F HA 0.256 4.783 4.527 0.000 0.000 0.284 71 F C 1.503 177.403 175.800 0.168 0.000 1.065 71 F CA -0.174 57.955 58.000 0.215 0.000 1.411 71 F CB 0.057 39.123 39.000 0.110 0.000 1.131 71 F HN -0.115 nan 8.300 nan 0.000 0.582 72 L N 1.603 123.001 121.223 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 1.148 56.044 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 -0.849 118.830 119.800 -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 28.252 28.738 -0.588 0.000 0.918 73 Q HN 0.630 nan 8.270 nan 0.000 0.444 74 Y N -0.919 119.201 120.300 -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 0.528 38.807 38.460 -0.302 0.000 1.172 74 Y HN -0.121 nan 8.280 nan 0.000 0.529 75 G N 0.339 108.899 108.800 -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 -0.512 44.333 45.100 -0.425 0.000 0.905 75 G HN 0.053 nan 8.290 nan 0.000 0.466 76 N N 0.737 119.470 118.700 0.056 0.000 2.324 76 N HA 0.029 4.769 4.740 0.000 0.000 0.192 76 N C 0.080 175.665 175.510 0.124 0.000 1.046 76 N CA 0.579 53.675 53.050 0.076 0.000 0.898 76 N CB 0.066 38.592 38.487 0.065 0.000 1.079 76 N HN 0.697 nan 8.380 nan 0.000 0.456 77 D N 0.261 120.759 120.400 0.163 0.000 2.481 77 D HA 0.439 5.079 4.640 0.000 0.000 0.244 77 D C -1.064 175.317 176.300 0.134 0.000 1.057 77 D CA -0.596 53.481 54.000 0.129 0.000 0.848 77 D CB 2.166 43.015 40.800 0.083 0.000 1.388 77 D HN 0.016 nan 8.370 nan 0.000 0.475 78 L N 1.624 122.870 121.223 0.038 0.000 2.410 78 L HA 0.526 4.866 4.340 0.000 0.000 0.270 78 L C -1.106 175.704 176.870 -0.101 0.000 0.983 78 L CA -0.456 54.315 54.840 -0.116 0.000 0.822 78 L CB 1.652 43.586 42.059 -0.209 0.000 1.285 78 L HN 0.320 nan 8.230 nan 0.000 0.409 79 R N 4.823 125.258 120.500 -0.107 0.000 2.338 79 R HA 0.689 5.029 4.340 0.000 0.000 0.317 79 R C -0.709 175.580 176.300 -0.019 0.000 0.968 79 R CA -0.603 55.498 56.100 0.001 0.000 0.849 79 R CB 1.608 32.002 30.300 0.156 0.000 1.128 79 R HN 0.554 nan 8.270 nan 0.000 0.448 80 V N -0.334 119.538 119.914 -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 -0.163 0.000 1.000 80 V CB 2.579 34.108 31.823 -0.491 0.000 1.060 80 V HN 0.353 nan 8.190 nan 0.000 0.443 81 V N 3.121 122.904 119.914 -0.218 0.000 2.567 81 V HA 0.494 4.614 4.120 0.000 0.000 0.298 81 V C -0.064 175.775 176.094 -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 3.511 123.814 120.500 -0.329 0.000 2.347 82 R HA 0.605 4.945 4.340 0.000 0.000 0.304 82 R C 0.117 175.965 176.300 -0.754 0.000 1.072 82 R CA -0.045 55.856 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 0.841 nan 8.270 nan 0.000 0.448 83 A N 5.002 127.372 122.820 -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 2.391 122.040 119.914 -0.441 0.000 2.881 84 V HA 0.287 4.407 4.120 0.000 0.000 0.316 84 V C -0.218 175.904 176.094 0.046 0.000 1.070 84 V CA -0.569 61.654 62.300 -0.129 0.000 0.976 84 V CB 2.179 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 -0.044 53.986 54.000 0.049 0.000 0.876 85 D CB 1.033 41.842 40.800 0.016 0.000 1.176 85 D HN 0.377 nan 8.370 nan 0.000 0.446 86 R N 1.962 122.506 120.500 0.073 0.000 2.200 86 R HA 0.019 4.359 4.340 0.000 0.000 0.208 86 R C 0.648 176.947 176.300 -0.003 0.000 1.033 86 R CA 0.601 56.721 56.100 0.033 0.000 1.000 86 R CB 0.330 30.611 30.300 -0.031 0.000 0.906 86 R HN 0.560 nan 8.270 nan 0.000 0.462 87 D N -1.024 119.377 120.400 0.001 0.000 2.289 87 D HA -0.048 4.592 4.640 0.000 0.000 0.207 87 D C 1.039 177.334 176.300 -0.008 0.000 0.966 87 D CA 1.369 55.364 54.000 -0.008 0.000 0.868 87 D CB 0.665 41.463 40.800 -0.004 0.000 0.943 87 D HN 0.314 nan 8.370 nan 0.000 0.514 88 T N -3.003 111.549 114.554 -0.004 0.000 3.328 88 T HA 0.495 4.845 4.350 0.000 0.000 0.305 88 T C 0.365 175.061 174.700 -0.006 0.000 0.939 88 T CA -0.505 61.592 62.100 -0.005 0.000 0.950 88 T CB 0.397 69.264 68.868 -0.002 0.000 1.182 88 T HN 0.028 nan 8.240 nan 0.000 0.545 89 A N 1.809 124.624 122.820 -0.007 0.000 2.322 89 A HA 0.766 5.086 4.320 0.000 0.000 0.269 89 A C -0.199 177.371 177.584 -0.024 0.000 1.094 89 A CA -0.433 51.596 52.037 -0.012 0.000 0.807 89 A CB 0.550 19.544 19.000 -0.012 0.000 1.047 89 A HN 0.251 nan 8.150 nan 0.000 0.487 90 K N 1.331 121.719 120.400 -0.021 0.000 2.501 90 K HA 0.291 4.611 4.320 0.000 0.000 0.252 90 K C -1.539 175.045 176.600 -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 0.348 119.012 118.700 -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 39.226 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 57.862 58.200 0.060 0.000 1.047 92 S CB 0.164 63.422 63.200 0.098 0.000 0.828 92 S HN 0.690 nan 8.310 nan 0.000 0.509 93 S N 0.961 116.689 115.700 0.047 0.000 2.656 93 S HA 0.621 5.091 4.470 0.000 0.000 0.273 93 S C -3.013 171.610 174.600 0.039 0.000 1.168 93 S CA -1.356 56.881 58.200 0.062 0.000 0.817 93 S CB 1.510 64.783 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 63.114 63.100 -0.024 0.000 0.792 94 P CB -0.125 31.523 31.700 -0.087 0.000 0.997 95 I N 0.375 120.923 120.570 -0.037 0.000 2.315 95 I HA -0.125 4.045 4.170 0.000 0.000 0.248 95 I C 1.942 177.982 176.117 -0.128 0.000 1.117 95 I CA 1.027 62.270 61.300 -0.095 0.000 1.404 95 I CB -0.733 37.257 38.000 -0.016 0.000 1.071 95 I HN -0.138 nan 8.210 nan 0.000 0.419 96 A N -0.106 122.683 122.820 -0.053 0.000 2.281 96 A HA 0.365 4.685 4.320 0.000 0.000 0.231 96 A C 1.837 179.387 177.584 -0.056 0.000 1.317 96 A CA 0.884 52.892 52.037 -0.048 0.000 0.959 96 A CB -1.211 17.786 19.000 -0.005 0.000 0.900 96 A HN 0.452 nan 8.150 nan 0.000 0.497 97 G N -1.127 107.619 108.800 -0.090 0.000 2.692 97 G HA2 0.050 4.010 3.960 0.000 0.000 0.201 97 G HA3 0.050 4.010 3.960 0.000 0.000 0.201 97 G C 0.622 175.448 174.900 -0.124 0.000 1.063 97 G CA -0.250 44.808 45.100 -0.070 0.000 0.790 97 G HN 0.393 nan 8.290 nan 0.000 0.599 98 N N 0.210 118.767 118.700 -0.239 0.000 2.202 98 N HA 0.071 4.811 4.740 0.000 0.000 0.228 98 N C -0.480 174.892 175.510 -0.231 0.000 1.340 98 N CA 0.399 53.242 53.050 -0.345 0.000 0.865 98 N CB 0.731 38.625 38.487 -0.987 0.000 1.062 98 N HN 0.266 nan 8.380 nan 0.000 0.452 99 I N -0.086 120.412 120.570 -0.121 0.000 2.512 99 I HA 0.117 4.287 4.170 0.000 0.000 0.287 99 I C -0.394 175.841 176.117 0.197 0.000 1.069 99 I CA -0.664 60.640 61.300 0.006 0.000 1.056 99 I CB 1.173 39.180 38.000 0.012 0.000 1.229 99 I HN 0.286 nan 8.210 nan 0.000 0.429 100 E N 6.857 127.122 120.200 0.107 0.000 2.696 100 E HA -0.049 4.301 4.350 0.000 0.000 0.270 100 E C -1.501 175.239 176.600 0.232 0.000 0.958 100 E CA 1.157 57.636 56.400 0.131 0.000 0.964 100 E CB 0.268 29.989 29.700 0.034 0.000 0.948 100 E HN 0.577 nan 8.360 nan 0.000 0.472 101 Y N -2.167 118.180 120.300 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 0.046 0.000 1.341 101 Y HN 0.192 nan 8.280 nan 0.000 0.456 102 T N 4.771 119.395 114.554 0.116 0.000 2.949 102 T HA 0.418 4.768 4.350 0.000 0.000 0.300 102 T C -0.400 174.358 174.700 0.098 0.000 0.988 102 T CA -0.568 61.535 62.100 0.005 0.000 0.993 102 T CB 1.157 70.007 68.868 -0.029 0.000 0.984 102 T HN 0.731 nan 8.240 nan 0.000 0.442 103 I N 3.068 123.697 120.570 0.099 0.000 2.624 103 I HA -0.014 4.156 4.170 0.000 0.000 0.307 103 I C 1.594 177.727 176.117 0.027 0.000 1.191 103 I CA 0.005 61.347 61.300 0.069 0.000 1.708 103 I CB -0.167 37.865 38.000 0.053 0.000 1.521 103 I HN 0.701 nan 8.210 nan 0.000 0.805 104 S N 2.752 118.470 115.700 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 1.387 59.599 58.200 0.021 0.000 1.014 104 S CB -0.028 63.188 63.200 0.026 0.000 0.836 104 S HN 0.675 nan 8.310 nan 0.000 0.466 105 T N 2.492 117.055 114.554 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 -1.206 60.906 62.100 0.019 0.000 1.025 105 T CB 1.898 70.784 68.868 0.029 0.000 1.002 105 T HN -0.111 nan 8.240 nan 0.000 0.453 106 P HA 0.230 nan 4.420 nan 0.000 0.264 106 P C 0.761 178.092 177.300 0.052 0.000 1.193 106 P CA 0.124 63.227 63.100 0.005 0.000 0.763 106 P CB 0.506 32.217 31.700 0.017 0.000 0.810 107 G N 2.282 111.124 108.800 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 -0.130 45.164 45.100 0.324 0.000 1.060 107 G HN 0.626 nan 8.290 nan 0.000 0.543 108 S N -2.586 113.291 115.700 0.296 0.000 2.618 108 S HA 0.417 4.887 4.470 0.000 0.000 0.277 108 S C 0.083 174.712 174.600 0.047 0.000 1.138 108 S CA -0.236 58.052 58.200 0.146 0.000 0.844 108 S CB 1.814 65.052 63.200 0.063 0.000 1.127 108 S HN 0.700 nan 8.310 nan 0.000 0.474 109 N N -0.491 118.224 118.700 0.025 0.000 2.681 109 N HA -0.169 4.571 4.740 0.000 0.000 0.250 109 N C -0.851 174.595 175.510 -0.108 0.000 1.133 109 N CA 1.178 54.198 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 0.092 120.396 120.300 0.007 0.000 2.289 110 Y HA 0.552 5.102 4.550 0.000 0.000 0.332 110 Y C 1.171 177.075 175.900 0.007 0.000 1.324 110 Y CA 0.382 58.486 58.100 0.006 0.000 1.478 110 Y CB 0.732 39.196 38.460 0.006 0.000 1.378 110 Y HN 0.153 nan 8.280 nan 0.000 0.558 111 A N -0.429 122.508 122.820 0.194 0.000 2.507 111 A HA 0.557 4.877 4.320 0.000 0.000 0.284 111 A C 0.141 177.779 177.584 0.091 0.000 1.281 111 A CA -0.522 51.578 52.037 0.105 0.000 0.744 111 A CB 0.306 19.344 19.000 0.062 0.000 1.332 111 A HN 0.468 nan 8.150 nan 0.000 0.454 112 V N -0.090 119.859 119.914 0.059 0.000 2.871 112 V HA 0.136 4.256 4.120 0.000 0.000 0.256 112 V C 1.571 177.685 176.094 0.034 0.000 1.082 112 V CA 1.984 64.311 62.300 0.044 0.000 1.105 112 V CB 0.037 31.882 31.823 0.037 0.000 0.713 112 V HN 1.081 nan 8.190 nan 0.000 0.473 113 G N -0.599 108.221 108.800 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 -0.537 174.380 174.900 0.029 0.000 1.141 113 G CA -0.334 44.780 45.100 0.023 0.000 0.895 113 G HN 0.263 nan 8.290 nan 0.000 0.548 114 D N 1.589 122.016 120.400 0.045 0.000 2.351 114 D HA 0.204 4.844 4.640 0.000 0.000 0.251 114 D C 0.450 176.772 176.300 0.037 0.000 1.137 114 D CA 0.389 54.425 54.000 0.060 0.000 0.879 114 D CB 1.490 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 -0.473 55.822 56.287 0.014 0.000 0.943 115 K CB 1.398 33.905 32.500 0.012 0.000 0.998 115 K HN 0.342 nan 8.250 nan 0.000 0.468 116 I N 0.817 121.384 120.570 -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 60.558 61.300 -0.010 0.000 1.098 116 I CB 2.334 40.306 38.000 -0.046 0.000 1.279 116 I HN 0.446 nan 8.210 nan 0.000 0.437 117 T N 4.074 118.638 114.554 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 1.835 70.724 68.868 0.035 0.000 0.981 117 T HN 0.184 nan 8.240 nan 0.000 0.439 118 V N 4.588 124.550 119.914 0.081 0.000 2.370 118 V HA 0.445 4.565 4.120 0.000 0.000 0.279 118 V C 0.084 176.273 176.094 0.159 0.000 1.029 118 V CA -0.769 61.612 62.300 0.135 0.000 0.870 118 V CB 0.999 32.923 31.823 0.168 0.000 0.984 118 V HN 0.712 nan 8.190 nan 0.000 0.451 119 K N 3.542 124.029 120.400 0.144 0.000 2.156 119 K HA 0.519 4.839 4.320 0.000 0.000 0.254 119 K C -1.324 175.318 176.600 0.070 0.000 0.950 119 K CA -0.883 55.461 56.287 0.095 0.000 0.849 119 K CB 2.044 34.570 32.500 0.043 0.000 1.100 119 K HN 0.579 nan 8.250 nan 0.000 0.434 120 Y N 2.576 122.733 120.300 -0.238 0.000 2.491 120 Y HA 0.164 4.714 4.550 0.000 0.000 0.334 120 Y C -0.537 175.151 175.900 -0.353 0.000 0.969 120 Y CA -1.532 56.229 58.100 -0.565 0.000 1.241 120 Y CB -0.087 37.890 38.460 -0.804 0.000 1.105 120 Y HN 0.398 nan 8.280 nan 0.000 0.503 121 V N 4.704 124.446 119.914 -0.287 0.000 5.981 121 V HA -0.294 3.826 4.120 0.000 0.000 0.233 121 V C 0.835 176.811 176.094 -0.198 0.000 0.653 121 V CA 1.186 63.309 62.300 -0.295 0.000 0.677 121 V CB -2.460 29.067 31.823 -0.493 0.000 0.632 121 V HN 0.954 nan 8.190 nan 0.000 0.464 122 S N -0.234 115.402 115.700 -0.106 0.000 3.521 122 S HA -0.207 4.263 4.470 0.000 0.000 0.362 122 S C 0.125 174.684 174.600 -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 0.868 121.225 120.400 -0.071 0.000 2.863 123 D HA 0.332 4.972 4.640 0.000 0.000 0.245 123 D C -1.099 175.201 176.300 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 3.519 123.929 120.400 0.017 0.000 2.417 124 D HA 0.113 4.753 4.640 0.000 0.000 0.250 124 D C 1.183 177.524 176.300 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 0.099 4.269 4.170 0.000 0.000 0.258 125 I C 0.672 176.852 176.117 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 1.437 121.700 120.200 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 -0.165 56.277 56.400 0.069 0.000 0.764 126 E CB 1.428 31.169 29.700 0.067 0.000 1.169 126 E HN 0.220 nan 8.360 nan 0.000 0.413 127 T N 0.853 115.425 114.554 0.030 0.000 3.399 127 T HA 0.302 4.652 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 61.625 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 1.164 121.364 120.200 -0.000 0.000 2.583 128 E HA 0.334 4.684 4.350 0.000 0.000 0.213 128 E C 1.182 177.768 176.600 -0.023 0.000 0.989 128 E CA -0.182 56.209 56.400 -0.014 0.000 0.991 128 E CB 0.680 30.366 29.700 -0.023 0.000 1.040 128 E HN 0.698 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 -0.181 174.699 174.900 -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 0.164 120.538 120.400 -0.043 0.000 2.584 130 K HA 0.243 4.563 4.320 0.000 0.000 0.260 130 K C -0.788 175.788 176.600 -0.040 0.000 0.949 130 K CA -0.949 55.319 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 0.355 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 -0.158 4.012 4.170 0.000 0.000 0.303 131 I C 1.045 177.156 176.117 -0.010 0.000 1.224 131 I CA 1.005 62.277 61.300 -0.047 0.000 1.442 131 I CB 0.511 38.488 38.000 -0.039 0.000 1.328 131 I HN 1.023 nan 8.210 nan 0.000 0.578 132 T N 0.459 115.011 114.554 -0.002 0.000 3.041 132 T HA 0.229 4.579 4.350 0.000 0.000 0.276 132 T C 0.111 174.829 174.700 0.031 0.000 0.948 132 T CA -0.402 61.714 62.100 0.025 0.000 0.885 132 T CB 0.301 69.197 68.868 0.046 0.000 1.175 132 T HN 0.678 nan 8.240 nan 0.000 0.529 133 E N 1.372 121.585 120.200 0.021 0.000 2.313 133 E HA 0.494 4.844 4.350 0.000 0.000 0.280 133 E C -1.186 175.427 176.600 0.021 0.000 0.898 133 E CA -0.724 55.692 56.400 0.026 0.000 0.803 133 E CB 2.402 32.117 29.700 0.026 0.000 1.286 133 E HN 0.280 nan 8.360 nan 0.000 0.401 134 V N 0.789 120.722 119.914 0.031 0.000 3.103 134 V HA 0.650 4.770 4.120 0.000 0.000 0.318 134 V C 0.028 176.144 176.094 0.036 0.000 1.114 134 V CA -0.678 61.645 62.300 0.038 0.000 1.020 134 V CB 1.644 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 1.307 121.730 120.400 0.038 0.000 2.481 135 D HA 0.523 5.163 4.640 0.000 0.000 0.283 135 D C 1.171 177.491 176.300 0.034 0.000 1.192 135 D CA 0.139 54.158 54.000 0.032 0.000 1.100 135 D CB 0.547 41.363 40.800 0.027 0.000 1.166 135 D HN 0.753 nan 8.370 nan 0.000 0.584 136 A N -0.920 121.917 122.820 0.029 0.000 2.067 136 A HA -0.038 4.282 4.320 0.000 0.000 0.217 136 A C 1.104 178.705 177.584 0.028 0.000 1.156 136 A CA 1.146 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 0.437 nan 8.150 nan 0.000 0.455 137 D N -1.527 118.894 120.400 0.034 0.000 2.369 137 D HA 0.280 4.920 4.640 0.000 0.000 0.211 137 D C 1.299 177.631 176.300 0.054 0.000 1.077 137 D CA 0.962 54.983 54.000 0.036 0.000 0.842 137 D CB 0.289 41.110 40.800 0.035 0.000 0.947 137 D HN 0.534 nan 8.370 nan 0.000 0.509 138 G N 1.307 110.148 108.800 0.069 0.000 2.157 138 G HA2 -0.312 3.648 3.960 0.000 0.000 0.248 138 G HA3 -0.312 3.648 3.960 0.000 0.000 0.248 138 G C 0.217 175.213 174.900 0.160 0.000 0.979 138 G CA -0.259 44.909 45.100 0.114 0.000 0.650 138 G HN 0.299 nan 8.290 nan 0.000 0.529 139 K N 0.691 121.154 120.400 0.105 0.000 2.447 139 K HA 0.304 4.624 4.320 0.000 0.000 0.281 139 K C 1.047 177.676 176.600 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 33.080 32.500 0.053 0.000 0.918 139 K HN 0.380 nan 8.250 nan 0.000 0.476 140 I N 4.698 125.266 120.570 -0.004 0.000 2.505 140 I HA -0.074 4.096 4.170 0.000 0.000 0.287 140 I C 1.202 177.303 176.117 -0.027 0.000 1.104 140 I CA 0.149 61.409 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 0.424 177.034 176.600 0.016 0.000 1.061 141 K CA 0.570 56.859 56.287 0.004 0.000 0.980 141 K CB 0.551 33.055 32.500 0.007 0.000 0.888 141 K HN 0.515 nan 8.250 nan 0.000 0.502 142 K N 0.977 121.387 120.400 0.016 0.000 2.542 142 K HA 0.327 4.647 4.320 0.000 0.000 0.259 142 K C -1.282 175.317 176.600 -0.002 0.000 0.932 142 K CA -0.516 55.797 56.287 0.042 0.000 0.820 142 K CB 1.636 34.157 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 2.927 121.572 118.700 -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 3.931 124.486 120.570 -0.025 0.000 2.312 145 I HA 0.350 4.520 4.170 0.000 0.000 0.290 145 I C -2.087 174.032 176.117 0.003 0.000 1.008 145 I CA -2.006 59.278 61.300 -0.027 0.000 1.226 145 I CB 1.578 39.551 38.000 -0.045 0.000 1.371 145 I HN 0.207 nan 8.210 nan 0.000 0.468 146 P HA 0.101 nan 4.420 nan 0.000 0.271 146 P C 0.571 177.861 177.300 -0.017 0.000 1.216 146 P CA -0.178 62.906 63.100 -0.027 0.000 0.776 146 P CB 0.666 32.337 31.700 -0.048 0.000 0.881 147 T N -1.630 112.912 114.554 -0.020 0.000 3.044 147 T HA 0.310 4.660 4.350 0.000 0.000 0.260 147 T C 1.519 176.209 174.700 -0.017 0.000 1.019 147 T CA 0.336 62.421 62.100 -0.025 0.000 0.921 147 T CB -0.306 68.539 68.868 -0.039 0.000 1.053 147 T HN 0.224 nan 8.240 nan 0.000 0.533 148 A N 3.191 126.003 122.820 -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 53.891 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 -0.295 120.111 120.400 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 1.591 57.899 56.287 0.034 0.000 0.935 149 K CB -0.438 32.091 32.500 0.047 0.000 0.715 149 K HN 0.752 nan 8.250 nan 0.000 0.439 150 I N 0.492 121.083 120.570 0.035 0.000 2.233 150 I HA -0.165 4.005 4.170 0.000 0.000 0.243 150 I C 2.561 178.633 176.117 -0.075 0.000 1.093 150 I CA 1.093 62.399 61.300 0.011 0.000 1.380 150 I CB -0.931 37.029 38.000 -0.068 0.000 1.067 150 I HN 0.078 nan 8.210 nan 0.000 0.413 151 I N 1.184 121.721 120.570 -0.054 0.000 2.454 151 I HA -0.137 4.033 4.170 0.000 0.000 0.254 151 I C 2.680 178.775 176.117 -0.038 0.000 1.156 151 I CA 1.486 62.790 61.300 0.007 0.000 1.433 151 I CB -0.467 37.587 38.000 0.090 0.000 1.082 151 I HN 0.149 nan 8.210 nan 0.000 0.432 152 A N 2.011 124.816 122.820 -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 2.329 54.355 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 0.061 120.518 120.400 0.094 0.000 2.127 153 K HA -0.150 4.170 4.320 0.000 0.000 0.208 153 K C 1.910 178.626 176.600 0.193 0.000 1.047 153 K CA 2.021 58.413 56.287 0.175 0.000 0.927 153 K CB -0.591 32.084 32.500 0.290 0.000 0.716 153 K HN 0.400 nan 8.250 nan 0.000 0.450 154 A N 0.522 123.428 122.820 0.144 0.000 1.873 154 A HA -0.145 4.175 4.320 0.000 0.000 0.215 154 A C 2.012 179.666 177.584 0.115 0.000 1.186 154 A CA 1.790 53.896 52.037 0.116 0.000 0.616 154 A CB -0.469 18.447 19.000 -0.140 0.000 0.823 154 A HN 0.360 nan 8.150 nan 0.000 0.442 155 K N -0.443 119.965 120.400 0.014 0.000 2.063 155 K HA -0.208 4.112 4.320 0.000 0.000 0.208 155 K C 2.058 178.659 176.600 0.002 0.000 1.048 155 K CA 1.598 57.836 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 1.054 121.272 120.200 0.031 0.000 2.333 156 E HA -0.128 4.222 4.350 0.000 0.000 0.198 156 E C 0.661 177.315 176.600 0.090 0.000 1.007 156 E CA 1.118 57.551 56.400 0.054 0.000 0.845 156 E CB 0.327 30.067 29.700 0.067 0.000 0.766 156 E HN 0.191 nan 8.360 nan 0.000 0.507 157 V N -3.621 116.368 119.914 0.124 0.000 2.925 157 V HA 0.524 4.644 4.120 0.000 0.000 0.361 157 V C 0.842 177.027 176.094 0.152 0.000 1.361 157 V CA 0.014 62.408 62.300 0.156 0.000 1.184 157 V CB 0.048 32.015 31.823 0.239 0.000 1.245 157 V HN 0.198 nan 8.190 nan 0.000 0.575 158 G N 1.134 110.007 108.800 0.122 0.000 2.270 158 G HA2 -0.316 3.644 3.960 0.000 0.000 0.268 158 G HA3 -0.316 3.644 3.960 0.000 0.000 0.268 158 G C 0.309 175.292 174.900 0.138 0.000 0.982 158 G CA 0.794 45.964 45.100 0.117 0.000 0.628 158 G HN 0.710 nan 8.290 nan 0.000 0.544 159 E N -0.187 120.114 120.200 0.170 0.000 2.368 159 E HA 0.395 4.745 4.350 0.000 0.000 0.283 159 E C -0.596 176.061 176.600 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 0.311 0.000 1.518 159 E HN 0.568 nan 8.360 nan 0.000 0.456 160 Y N 0.578 120.856 120.300 -0.037 0.000 2.373 160 Y HA 0.320 4.870 4.550 0.000 0.000 0.336 160 Y C -2.265 173.599 175.900 -0.059 0.000 0.979 160 Y CA -2.224 55.824 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 1.030 178.112 177.300 -0.362 0.000 1.381 161 P CA 0.445 63.084 63.100 -0.767 0.000 0.940 161 P CB 0.341 31.510 31.700 -0.885 0.000 1.435 162 T N -0.351 114.083 114.554 -0.201 0.000 2.493 162 T HA -0.262 4.088 4.350 0.000 0.000 0.256 162 T C 1.259 175.888 174.700 -0.118 0.000 1.195 162 T CA 1.053 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 0.046 nan 8.240 nan 0.000 0.418 163 L N -0.272 120.881 121.223 -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 55.827 54.840 -0.186 0.000 1.475 163 L CB -1.741 40.029 42.059 -0.482 0.000 2.877 163 L HN 0.907 nan 8.230 nan 0.000 1.176 164 G N -1.547 107.353 108.800 0.167 0.000 2.900 164 G HA2 -0.404 3.556 3.960 0.000 0.000 0.223 164 G HA3 -0.404 3.556 3.960 0.000 0.000 0.223 164 G C 0.904 175.957 174.900 0.255 0.000 1.293 164 G CA 1.490 46.703 45.100 0.189 0.000 0.792 164 G HN 0.845 nan 8.290 nan 0.000 0.527 165 S N 0.842 116.701 115.700 0.266 0.000 2.345 165 S HA -0.019 4.451 4.470 0.000 0.000 0.219 165 S C 1.843 176.538 174.600 0.159 0.000 1.031 165 S CA 1.816 60.123 58.200 0.179 0.000 0.984 165 S CB -0.250 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 -0.495 118.305 118.700 0.167 0.000 2.236 166 N HA 0.111 4.851 4.740 0.000 0.000 0.196 166 N C -1.042 174.451 175.510 -0.029 0.000 1.114 166 N CA 0.020 53.094 53.050 0.039 0.000 0.859 166 N CB 0.055 38.567 38.487 0.041 0.000 0.982 166 N HN 0.402 nan 8.380 nan 0.000 0.493 167 W N 2.205 123.592 121.300 0.145 0.000 2.338 167 W HA 0.368 5.028 4.660 0.000 0.000 0.307 167 W C 0.559 177.125 176.519 0.077 0.000 1.167 167 W CA -0.364 57.043 57.345 0.103 0.000 1.208 167 W CB 0.972 30.448 29.460 0.025 0.000 1.228 167 W HN -0.165 nan 8.180 nan 0.000 0.499 168 T N 0.007 114.717 114.554 0.260 0.000 2.896 168 T HA 0.888 5.238 4.350 0.000 0.000 0.297 168 T C -0.939 173.847 174.700 0.142 0.000 1.108 168 T CA -1.146 61.051 62.100 0.162 0.000 1.004 168 T CB 1.990 70.916 68.868 0.097 0.000 1.159 168 T HN 0.583 nan 8.240 nan 0.000 0.499 169 A N 1.762 124.642 122.820 0.099 0.000 2.381 169 A HA 0.771 5.091 4.320 0.000 0.000 0.299 169 A C -0.375 177.236 177.584 0.045 0.000 1.049 169 A CA -0.885 51.194 52.037 0.069 0.000 0.715 169 A CB 1.068 20.098 19.000 0.051 0.000 1.222 169 A HN 1.069 nan 8.150 nan 0.000 0.428 170 E N 3.068 123.292 120.200 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 30.908 29.700 0.041 0.000 1.275 170 E HN 0.397 nan 8.360 nan 0.000 0.427 171 I N 0.583 121.183 120.570 0.049 0.000 3.223 171 I HA 0.165 4.335 4.170 0.000 0.000 0.317 171 I C 0.997 177.155 176.117 0.068 0.000 1.050 171 I CA -0.762 60.578 61.300 0.066 0.000 1.069 171 I CB 1.192 39.282 38.000 0.149 0.000 1.406 171 I HN 0.603 nan 8.210 nan 0.000 0.596 172 S N 1.122 116.867 115.700 0.076 0.000 2.569 172 S HA 0.028 4.498 4.470 0.000 0.000 0.274 172 S C 0.337 174.969 174.600 0.053 0.000 1.353 172 S CA -0.286 57.947 58.200 0.056 0.000 1.023 172 S CB 0.194 63.427 63.200 0.056 0.000 0.876 172 S HN 0.677 nan 8.310 nan 0.000 0.540 173 S N 2.195 117.915 115.700 0.034 0.000 2.217 173 S HA 0.590 5.060 4.470 0.000 0.000 0.168 173 S C -0.464 174.145 174.600 0.014 0.000 1.526 173 S CA -0.544 57.671 58.200 0.025 0.000 1.150 173 S CB -0.183 63.029 63.200 0.021 0.000 1.158 173 S HN 0.731 nan 8.310 nan 0.000 0.473 174 S N 0.807 116.513 115.700 0.011 0.000 2.638 174 S HA 0.789 5.259 4.470 0.000 0.000 0.274 174 S C -0.092 174.515 174.600 0.012 0.000 1.157 174 S CA -0.588 57.623 58.200 0.018 0.000 0.826 174 S CB 0.845 64.048 63.200 0.006 0.000 1.139 174 S HN 0.991 nan 8.310 nan 0.000 0.474 175 S N 0.898 116.615 115.700 0.029 0.000 2.606 175 S HA 0.278 4.748 4.470 0.000 0.000 0.257 175 S C 1.167 175.728 174.600 -0.065 0.000 1.327 175 S CA 0.156 58.365 58.200 0.015 0.000 0.984 175 S CB 0.013 63.275 63.200 0.103 0.000 0.941 175 S HN 0.790 nan 8.310 nan 0.000 0.576 176 S N 1.023 116.680 115.700 -0.071 0.000 2.365 176 S HA 0.101 4.571 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 1.117 59.258 58.200 -0.098 0.000 1.033 176 S CB -1.004 62.156 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 -0.388 173.907 174.900 -1.008 0.000 1.194 177 G CA -0.909 43.840 45.100 -0.584 0.000 0.967 177 G HN 0.360 nan 8.290 nan 0.000 0.488 178 L N -2.159 118.671 121.223 -0.655 0.000 2.422 178 L HA 0.783 5.123 4.340 0.000 0.000 0.263 178 L C 1.331 178.247 176.870 0.076 0.000 1.110 178 L CA -0.313 54.345 54.840 -0.303 0.000 1.065 178 L CB 1.093 43.072 42.059 -0.134 0.000 1.701 178 L HN 1.552 nan 8.230 nan 0.000 0.548 179 A N -1.128 121.780 122.820 0.146 0.000 3.661 179 A HA -0.141 4.179 4.320 0.000 0.000 0.269 179 A C 0.737 178.432 177.584 0.184 0.000 1.056 179 A CA 0.892 53.027 52.037 0.163 0.000 1.159 179 A CB -2.575 16.498 19.000 0.121 0.000 1.105 179 A HN 1.790 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 0.653 4.973 4.320 0.000 0.000 0.273 180 A C 0.184 177.787 177.584 0.032 0.000 1.091 180 A CA 0.497 52.573 52.037 0.066 0.000 0.817 180 A CB 0.966 19.825 19.000 -0.235 0.000 1.069 180 A HN 1.443 nan 8.150 nan 0.000 0.492 181 V N 2.403 122.314 119.914 -0.004 0.000 2.568 181 V HA 0.242 4.362 4.120 0.000 0.000 0.276 181 V C -0.754 175.346 176.094 0.010 0.000 1.002 181 V CA 0.055 62.363 62.300 0.013 0.000 0.879 181 V CB 0.752 32.592 31.823 0.028 0.000 1.040 181 V HN 0.699 nan 8.190 nan 0.000 0.457 182 I N 3.081 123.655 120.570 0.008 0.000 2.353 182 I HA 0.531 4.701 4.170 0.000 0.000 0.293 182 I C 0.310 176.466 176.117 0.064 0.000 0.992 182 I CA -0.027 61.293 61.300 0.034 0.000 1.268 182 I CB 1.855 39.849 38.000 -0.010 0.000 1.387 182 I HN 0.415 nan 8.210 nan 0.000 0.478 183 T N 7.045 121.657 114.554 0.097 0.000 2.809 183 T HA 0.506 4.856 4.350 0.000 0.000 0.284 183 T C -0.235 174.537 174.700 0.120 0.000 0.992 183 T CA -0.500 61.656 62.100 0.093 0.000 0.957 183 T CB 0.929 69.839 68.868 0.069 0.000 0.942 183 T HN 0.278 nan 8.240 nan 0.000 0.439 184 L N 3.122 124.415 121.223 0.117 0.000 2.276 184 L HA 0.606 4.946 4.340 0.000 0.000 0.286 184 L C 1.163 178.083 176.870 0.083 0.000 1.061 184 L CA -0.411 54.501 54.840 0.120 0.000 0.807 184 L CB 1.016 43.153 42.059 0.129 0.000 1.177 184 L HN 0.778 nan 8.230 nan 0.000 0.429 185 G N 3.278 112.113 108.800 0.059 0.000 3.075 185 G HA2 0.398 4.358 3.960 0.000 0.000 0.156 185 G HA3 0.398 4.358 3.960 0.000 0.000 0.156 185 G C -0.440 174.431 174.900 -0.048 0.000 1.403 185 G CA -0.532 44.576 45.100 0.013 0.000 1.033 185 G HN 0.539 nan 8.290 nan 0.000 0.589 186 K N -0.489 119.865 120.400 -0.077 0.000 2.177 186 K HA 0.479 4.798 4.320 0.000 0.000 0.238 186 K C -0.590 175.905 176.600 -0.175 0.000 1.015 186 K CA -0.843 55.350 56.287 -0.156 0.000 0.922 186 K CB 1.473 33.882 32.500 -0.152 0.000 1.127 186 K HN 0.064 nan 8.250 nan 0.000 0.469 187 I N 2.882 123.292 120.570 -0.267 0.000 2.436 187 I HA 0.062 4.232 4.170 0.000 0.000 0.289 187 I C 0.501 176.489 176.117 -0.215 0.000 1.083 187 I CA -0.233 60.916 61.300 -0.251 0.000 1.372 187 I CB -0.425 37.373 38.000 -0.338 0.000 1.408 187 I HN 0.477 nan 8.210 nan 0.000 0.516 188 I N 6.213 126.690 120.570 -0.155 0.000 2.587 188 I HA 0.029 4.199 4.170 0.000 0.000 0.284 188 I C 1.232 177.284 176.117 -0.110 0.000 1.134 188 I CA 0.075 61.301 61.300 -0.122 0.000 1.410 188 I CB -0.008 37.922 38.000 -0.116 0.000 1.392 188 I HN 0.607 nan 8.210 nan 0.000 0.545 189 T N -0.487 114.011 114.554 -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 68.768 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 1.431 42.228 40.800 -0.006 0.000 1.050 190 D HN 0.225 nan 8.370 nan 0.000 0.491 191 S N 2.995 118.704 115.700 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 0.041 0.000 0.991 191 S CB -0.556 62.658 63.200 0.023 0.000 0.792 191 S HN 0.931 nan 8.310 nan 0.000 0.488 192 G N 0.333 109.166 108.800 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 -0.326 174.553 174.900 -0.035 0.000 1.022 192 G CA 0.240 45.394 45.100 0.089 0.000 0.741 192 G HN 1.090 nan 8.290 nan 0.000 0.508 193 I N -0.771 119.701 120.570 -0.164 0.000 2.753 193 I HA 0.688 4.858 4.170 0.000 0.000 0.291 193 I C -1.380 174.592 176.117 -0.243 0.000 1.425 193 I CA -1.159 59.920 61.300 -0.368 0.000 1.039 193 I CB 1.780 39.330 38.000 -0.750 0.000 1.349 193 I HN 0.254 nan 8.210 nan 0.000 0.430 194 L N 7.778 128.861 121.223 -0.234 0.000 2.439 194 L HA 0.621 4.961 4.340 0.000 0.000 0.270 194 L C -1.750 174.998 176.870 -0.205 0.000 0.972 194 L CA -0.629 54.105 54.840 -0.177 0.000 0.836 194 L CB 1.465 43.457 42.059 -0.112 0.000 1.255 194 L HN 0.547 nan 8.230 nan 0.000 0.404 195 L N 5.195 126.282 121.223 -0.226 0.000 2.272 195 L HA 0.648 4.988 4.340 0.000 0.000 0.289 195 L C 0.371 177.139 176.870 -0.170 0.000 1.032 195 L CA -0.108 54.572 54.840 -0.266 0.000 0.810 195 L CB 1.384 43.198 42.059 -0.409 0.000 1.205 195 L HN 0.793 nan 8.230 nan 0.000 0.422 196 A N 3.224 125.971 122.820 -0.122 0.000 2.336 196 A HA 0.427 4.747 4.320 0.000 0.000 0.212 196 A C 0.322 177.895 177.584 -0.018 0.000 2.317 196 A CA -0.131 51.898 52.037 -0.014 0.000 1.564 196 A CB -0.069 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 -0.197 120.008 120.200 0.009 0.000 2.421 197 E HA 0.278 4.628 4.350 0.000 0.000 0.253 197 E C 0.667 177.243 176.600 -0.039 0.000 1.277 197 E CA -0.147 56.270 56.400 0.028 0.000 0.968 197 E CB 0.383 30.120 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 1.758 177.873 176.117 -0.003 0.000 1.273 198 I CA 0.541 61.827 61.300 -0.023 0.000 1.298 198 I CB -0.985 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 1.399 121.599 120.200 0.000 0.000 2.160 199 E HA -0.231 4.119 4.350 0.000 0.000 0.195 199 E C 0.768 177.361 176.600 -0.013 0.000 0.991 199 E CA 1.348 57.747 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 0.979 119.658 118.700 -0.034 0.000 2.254 200 N HA 0.189 4.929 4.740 0.000 0.000 0.190 200 N C 1.324 176.791 175.510 -0.073 0.000 1.107 200 N CA 0.758 53.778 53.050 -0.051 0.000 0.869 200 N CB 0.275 38.720 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 1.768 179.288 177.584 -0.107 0.000 1.409 201 A CA 2.685 54.626 52.037 -0.160 0.000 1.062 201 A CB -1.102 17.905 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 1.337 177.988 176.600 0.086 0.000 1.069 202 E CA 1.182 57.696 56.400 0.190 0.000 0.876 202 E CB -0.814 29.043 29.700 0.261 0.000 0.843 202 E HN 0.665 nan 8.360 nan 0.000 0.530 203 A N 0.906 123.744 122.820 0.031 0.000 2.066 203 A HA 0.277 4.597 4.320 0.000 0.000 0.218 203 A C 2.323 179.901 177.584 -0.011 0.000 1.157 203 A CA 1.170 53.217 52.037 0.017 0.000 0.670 203 A CB -0.382 18.619 19.000 0.002 0.000 0.804 203 A HN 0.394 nan 8.150 nan 0.000 0.453 204 A N -1.189 121.593 122.820 -0.062 0.000 2.030 204 A HA 0.168 4.488 4.320 0.000 0.000 0.215 204 A C 1.899 179.399 177.584 -0.139 0.000 1.164 204 A CA 0.933 52.898 52.037 -0.119 0.000 0.697 204 A CB -0.282 18.601 19.000 -0.195 0.000 0.827 204 A HN 0.361 nan 8.150 nan 0.000 0.457 205 M N 0.231 119.790 119.600 -0.068 0.000 2.630 205 M HA 0.011 4.491 4.480 0.000 0.000 0.254 205 M C 0.103 176.546 176.300 0.238 0.000 1.092 205 M CA 1.045 56.380 55.300 0.058 0.000 1.087 205 M CB -0.873 31.826 32.600 0.165 0.000 1.453 205 M HN 0.226 nan 8.290 nan 0.000 0.509 206 T N 0.282 114.926 114.554 0.149 0.000 3.624 206 T HA 0.498 4.848 4.350 0.000 0.000 0.244 206 T C -0.100 174.667 174.700 0.111 0.000 1.063 206 T CA -0.276 61.911 62.100 0.145 0.000 1.252 206 T CB 0.307 69.240 68.868 0.108 0.000 1.021 206 T HN 0.207 nan 8.240 nan 0.000 0.590 207 A N 1.321 124.226 122.820 0.143 0.000 2.292 207 A HA 0.667 4.987 4.320 0.000 0.000 0.319 207 A C 1.737 179.387 177.584 0.109 0.000 1.206 207 A CA -0.703 51.394 52.037 0.099 0.000 0.835 207 A CB 0.501 19.548 19.000 0.077 0.000 1.164 207 A HN 0.486 nan 8.150 nan 0.000 0.505 208 V N 0.618 120.569 119.914 0.061 0.000 2.277 208 V HA -0.316 3.804 4.120 0.000 0.000 0.253 208 V C 1.539 177.658 176.094 0.041 0.000 1.067 208 V CA 2.583 64.907 62.300 0.039 0.000 1.047 208 V CB -1.072 30.763 31.823 0.020 0.000 0.649 208 V HN 0.821 nan 8.190 nan 0.000 0.447 209 D N -0.497 119.937 120.400 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 2.030 56.066 54.000 0.059 0.000 0.830 209 D CB -0.227 40.608 40.800 0.057 0.000 0.959 209 D HN 0.577 nan 8.370 nan 0.000 0.452 210 F N 2.182 122.122 119.950 -0.016 0.000 2.031 210 F HA -0.167 4.360 4.527 0.000 0.000 0.295 210 F C 2.482 178.273 175.800 -0.015 0.000 1.133 210 F CA 1.340 59.330 58.000 -0.016 0.000 1.188 210 F CB -0.501 38.486 39.000 -0.021 0.000 0.974 210 F HN -0.199 nan 8.300 nan 0.000 0.473 211 Q N 0.530 120.301 119.800 -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 1.299 57.007 55.803 -0.158 0.000 0.881 211 Q CB -0.897 27.837 28.738 -0.008 0.000 0.917 211 Q HN 0.584 nan 8.270 nan 0.000 0.443 212 A N 1.592 124.347 122.820 -0.108 0.000 1.858 212 A HA -0.204 4.116 4.320 0.000 0.000 0.216 212 A C 1.832 179.329 177.584 -0.145 0.000 1.190 212 A CA 1.626 53.601 52.037 -0.103 0.000 0.617 212 A CB -0.697 18.262 19.000 -0.068 0.000 0.827 212 A HN 0.475 nan 8.150 nan 0.000 0.443 213 N N -0.128 118.487 118.700 -0.141 0.000 2.309 213 N HA -0.027 4.713 4.740 0.000 0.000 0.182 213 N C 1.579 177.030 175.510 -0.098 0.000 1.018 213 N CA 0.929 53.936 53.050 -0.071 0.000 0.876 213 N CB -0.235 38.294 38.487 0.070 0.000 0.972 213 N HN 0.430 nan 8.380 nan 0.000 0.434 214 L N 1.135 122.192 121.223 -0.276 0.000 2.191 214 L HA -0.156 4.184 4.340 0.000 0.000 0.212 214 L C 2.138 178.893 176.870 -0.192 0.000 1.103 214 L CA 1.213 55.875 54.840 -0.298 0.000 0.769 214 L CB -0.177 41.627 42.059 -0.424 0.000 0.908 214 L HN 0.128 nan 8.230 nan 0.000 0.438 215 K N 0.032 120.334 120.400 -0.162 0.000 2.044 215 K HA -0.121 4.199 4.320 0.000 0.000 0.204 215 K C 2.144 178.663 176.600 -0.134 0.000 1.045 215 K CA 0.701 56.914 56.287 -0.123 0.000 0.951 215 K CB -0.030 32.406 32.500 -0.107 0.000 0.738 215 K HN 0.037 nan 8.250 nan 0.000 0.443 216 K N 0.261 120.528 120.400 -0.222 0.000 2.074 216 K HA -0.179 4.141 4.320 0.000 0.000 0.209 216 K C 0.705 177.054 176.600 -0.419 0.000 1.048 216 K CA 1.637 57.676 56.287 -0.413 0.000 0.926 216 K CB 0.021 32.088 32.500 -0.722 0.000 0.713 216 K HN 0.170 nan 8.250 nan 0.000 0.444 217 Y N -0.176 120.128 120.300 0.006 0.000 2.658 217 Y HA 0.288 4.838 4.550 0.000 0.000 0.276 217 Y C 0.673 176.578 175.900 0.008 0.000 1.167 217 Y CA -0.162 57.977 58.100 0.064 0.000 1.230 217 Y CB 0.698 39.188 38.460 0.050 0.000 1.144 217 Y HN 0.187 nan 8.280 nan 0.000 0.529 218 G N 2.298 111.125 108.800 0.045 0.000 2.396 218 G HA2 -0.282 3.678 3.960 0.000 0.000 0.288 218 G HA3 -0.282 3.678 3.960 0.000 0.000 0.288 218 G C 0.040 174.863 174.900 -0.128 0.000 0.926 218 G CA 0.990 46.088 45.100 -0.004 0.000 1.211 218 G HN 0.592 nan 8.290 nan 0.000 0.496 219 I N -3.358 117.036 120.570 -0.293 0.000 3.145 219 I HA 0.817 4.987 4.170 0.000 0.000 0.313 219 I C -2.671 172.997 176.117 -0.748 0.000 1.122 219 I CA -3.538 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 -0.065 176.869 177.300 -0.609 0.000 1.266 220 P CA -0.331 62.125 63.100 -1.073 0.000 0.807 220 P CB 0.745 31.262 31.700 -1.971 0.000 1.094 221 G N 0.224 108.816 108.800 -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 -0.681 174.199 174.900 -0.034 0.000 0.850 221 G CA -0.145 44.898 45.100 -0.094 0.000 1.907 221 G HN 0.289 nan 8.290 nan 0.000 0.591 222 V N 2.278 122.121 119.914 -0.118 0.000 2.378 222 V HA 0.574 4.694 4.120 0.000 0.000 0.288 222 V C 0.166 176.248 176.094 -0.022 0.000 1.016 222 V CA -0.780 61.464 62.300 -0.094 0.000 0.840 222 V CB 1.201 32.931 31.823 -0.155 0.000 0.994 222 V HN 0.511 nan 8.190 nan 0.000 0.431 223 V N 2.033 121.943 119.914 -0.007 0.000 3.001 223 V HA 1.015 5.135 4.120 0.000 0.000 0.314 223 V C 0.312 176.401 176.094 -0.007 0.000 1.099 223 V CA -0.982 61.322 62.300 0.006 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 1.632 124.462 122.820 0.017 0.000 2.498 224 A HA 0.456 4.776 4.320 0.000 0.000 0.239 224 A C 0.810 178.335 177.584 -0.099 0.000 1.068 224 A CA 0.291 52.353 52.037 0.043 0.000 0.766 224 A CB 0.193 19.282 19.000 0.149 0.000 1.003 224 A HN 1.544 nan 8.150 nan 0.000 0.497 225 L N 1.568 122.669 121.223 -0.204 0.000 2.217 225 L HA 0.115 4.455 4.340 0.000 0.000 0.211 225 L C -0.336 176.099 176.870 -0.726 0.000 1.107 225 L CA 1.493 56.032 54.840 -0.502 0.000 0.783 225 L CB -0.327 41.313 42.059 -0.697 0.000 0.919 225 L HN 0.619 nan 8.230 nan 0.000 0.442 226 Y N -0.337 119.628 120.300 -0.558 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 -4.085 53.477 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 0.311 nan 4.420 nan 0.000 0.265 227 P C -0.122 177.165 177.300 -0.021 0.000 1.187 227 P CA 0.507 63.538 63.100 -0.116 0.000 0.766 227 P CB 0.590 32.233 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 0.093 175.158 174.900 0.276 0.000 1.630 228 G CA -0.660 44.600 45.100 0.266 0.000 0.937 228 G HN 0.304 nan 8.290 nan 0.000 0.693 229 E N 0.752 121.056 120.200 0.173 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 0.509 56.977 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 -1.152 107.788 108.800 0.233 0.000 2.572 231 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 231 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 231 G C 0.977 175.966 174.900 0.149 0.000 1.133 231 G CA 0.205 45.487 45.100 0.303 0.000 0.791 231 G HN 0.286 nan 8.290 nan 0.000 0.538 232 D N 0.670 121.129 120.400 0.098 0.000 2.309 232 D HA -0.030 4.610 4.640 0.000 0.000 0.212 232 D C 2.156 178.482 176.300 0.044 0.000 0.968 232 D CA 0.701 54.739 54.000 0.063 0.000 0.882 232 D CB 0.035 40.863 40.800 0.047 0.000 0.918 232 D HN 0.314 nan 8.370 nan 0.000 0.503 233 K N -0.184 120.233 120.400 0.029 0.000 2.459 233 K HA 0.136 4.456 4.320 0.000 0.000 0.193 233 K C 0.700 177.321 176.600 0.035 0.000 1.030 233 K CA 0.076 56.371 56.287 0.014 0.000 1.026 233 K CB 0.640 33.127 32.500 -0.022 0.000 0.809 233 K HN 0.150 nan 8.250 nan 0.000 0.504 234 I N 1.471 122.081 120.570 0.066 0.000 2.519 234 I HA 0.057 4.227 4.170 0.000 0.000 0.287 234 I C 0.138 176.294 176.117 0.065 0.000 1.047 234 I CA -0.039 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 6.618 126.853 120.200 0.058 0.000 2.409 235 E HA 0.313 4.663 4.350 0.000 0.000 0.259 235 E C -1.405 175.237 176.600 0.070 0.000 0.932 235 E CA -0.750 55.686 56.400 0.060 0.000 0.809 235 E CB 1.296 31.026 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 0.129 4.299 4.170 0.000 0.000 0.284 236 I C 0.537 176.730 176.117 0.126 0.000 1.082 236 I CA 0.226 61.585 61.300 0.099 0.000 1.406 236 I CB 0.927 38.977 38.000 0.082 0.000 1.405 236 I HN 0.435 nan 8.210 nan 0.000 0.548 237 E N 6.612 126.903 120.200 0.152 0.000 2.145 237 E HA 0.573 4.923 4.350 0.000 0.000 0.270 237 E C -1.309 175.427 176.600 0.227 0.000 0.906 237 E CA -0.515 55.992 56.400 0.178 0.000 0.761 237 E CB 0.969 30.766 29.700 0.161 0.000 1.116 237 E HN 0.492 nan 8.360 nan 0.000 0.408 238 I N 4.495 125.224 120.570 0.265 0.000 2.406 238 I HA 0.395 4.565 4.170 0.000 0.000 0.290 238 I C -0.851 175.461 176.117 0.324 0.000 0.999 238 I CA -1.045 60.460 61.300 0.342 0.000 1.124 238 I CB 1.860 40.120 38.000 0.432 0.000 1.289 238 I HN 0.275 nan 8.210 nan 0.000 0.441 239 V N 4.583 124.690 119.914 0.321 0.000 2.760 239 V HA 0.399 4.519 4.120 0.000 0.000 0.309 239 V C 0.043 176.290 176.094 0.255 0.000 1.077 239 V CA -0.557 61.900 62.300 0.261 0.000 0.910 239 V CB 2.270 34.221 31.823 0.214 0.000 1.008 239 V HN 0.898 nan 8.190 nan 0.000 0.424 240 S N 3.255 119.079 115.700 0.208 0.000 2.693 240 S HA 0.387 4.857 4.470 0.000 0.000 0.276 240 S C 0.980 175.497 174.600 -0.138 0.000 1.192 240 S CA -0.526 57.625 58.200 -0.082 0.000 0.994 240 S CB 1.300 64.476 63.200 -0.040 0.000 1.012 240 S HN 0.745 nan 8.310 nan 0.000 0.550 241 K N 0.074 120.291 120.400 -0.304 0.000 2.281 241 K HA -0.147 4.173 4.320 0.000 0.000 0.203 241 K C 1.857 178.432 176.600 -0.042 0.000 1.046 241 K CA 1.184 57.354 56.287 -0.194 0.000 0.938 241 K CB -0.755 31.599 32.500 -0.243 0.000 0.737 241 K HN 0.702 nan 8.250 nan 0.000 0.458 242 A N 1.663 124.458 122.820 -0.041 0.000 1.821 242 A HA -0.138 4.182 4.320 0.000 0.000 0.215 242 A C 1.263 178.871 177.584 0.040 0.000 1.214 242 A CA 1.833 53.873 52.037 0.005 0.000 0.608 242 A CB -0.632 18.375 19.000 0.013 0.000 0.862 242 A HN 0.379 nan 8.150 nan 0.000 0.448 243 D N -1.862 118.572 120.400 0.056 0.000 2.338 243 D HA 0.057 4.697 4.640 0.000 0.000 0.239 243 D C 0.993 177.343 176.300 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 1.050 121.331 120.300 -0.032 0.000 2.314 244 Y HA 0.097 4.647 4.550 0.000 0.000 0.294 244 Y C 2.182 178.068 175.900 -0.024 0.000 1.119 244 Y CA 0.935 59.014 58.100 -0.036 0.000 1.179 244 Y CB -0.118 38.291 38.460 -0.084 0.000 1.025 244 Y HN -0.000 nan 8.280 nan 0.000 0.541 245 A N 0.597 123.381 122.820 -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 1.610 53.569 52.037 -0.129 0.000 0.616 245 A CB -0.531 18.452 19.000 -0.028 0.000 0.823 245 A HN 0.419 nan 8.150 nan 0.000 0.442 246 K N 0.183 120.540 120.400 -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 -0.410 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 1.543 110.262 108.800 -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 1.420 176.280 174.900 -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 0.085 122.862 122.820 -0.072 0.000 1.878 248 A HA 0.250 4.570 4.320 0.000 0.000 0.213 248 A C 2.688 180.258 177.584 -0.024 0.000 1.192 248 A CA 1.900 53.912 52.037 -0.040 0.000 0.619 248 A CB -0.248 18.726 19.000 -0.044 0.000 0.837 248 A HN 0.312 nan 8.150 nan 0.000 0.446 249 S N 0.454 116.138 115.700 -0.027 0.000 2.388 249 S HA 0.292 4.762 4.470 0.000 0.000 0.223 249 S C 1.318 175.910 174.600 -0.012 0.000 1.034 249 S CA 0.280 58.469 58.200 -0.018 0.000 0.963 249 S CB -0.600 62.588 63.200 -0.019 0.000 0.827 249 S HN 0.839 nan 8.310 nan 0.000 0.481 250 A N 2.131 124.943 122.820 -0.012 0.000 2.581 250 A HA 0.058 4.378 4.320 0.000 0.000 0.257 250 A C 0.063 177.646 177.584 -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 -0.185 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 4.116 125.337 121.223 -0.002 0.000 2.578 252 L HA 0.028 4.368 4.340 0.000 0.000 0.279 252 L C -2.000 174.856 176.870 -0.024 0.000 1.227 252 L CA -1.279 53.559 54.840 -0.004 0.000 0.900 252 L CB -0.191 41.888 42.059 0.034 0.000 1.144 252 L HN 0.251 nan 8.230 nan 0.000 0.496 253 P HA 0.376 nan 4.420 nan 0.000 0.282 253 P C -0.723 176.492 177.300 -0.141 0.000 1.259 253 P CA -0.448 62.560 63.100 -0.154 0.000 0.826 253 P CB 1.073 32.601 31.700 -0.288 0.000 1.064 254 I N 1.847 122.298 120.570 -0.198 0.000 2.355 254 I HA 0.309 4.479 4.170 0.000 0.000 0.288 254 I C -0.415 175.609 176.117 -0.155 0.000 0.999 254 I CA -0.719 60.536 61.300 -0.075 0.000 1.163 254 I CB 0.589 38.575 38.000 -0.023 0.000 1.316 254 I HN 0.273 nan 8.210 nan 0.000 0.454 255 Y N 7.360 127.688 120.300 0.046 0.000 2.323 255 Y HA 0.338 4.888 4.550 0.000 0.000 0.331 255 Y C -1.724 174.186 175.900 0.017 0.000 1.092 255 Y CA -1.916 56.210 58.100 0.043 0.000 1.150 255 Y CB 0.821 39.331 38.460 0.084 0.000 1.200 255 Y HN 0.421 nan 8.280 nan 0.000 0.472 256 P HA 0.092 nan 4.420 nan 0.000 0.264 256 P C 1.444 178.747 177.300 0.005 0.000 1.259 256 P CA 0.522 63.670 63.100 0.080 0.000 0.841 256 P CB 0.593 32.303 31.700 0.017 0.000 1.232 257 G N 0.655 109.456 108.800 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 0.815 175.689 174.900 -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 -3.259 105.496 108.800 -0.075 0.000 2.325 258 G HA2 0.537 4.497 3.960 0.000 0.000 0.285 258 G HA3 0.537 4.497 3.960 0.000 0.000 0.285 258 G C 0.391 175.235 174.900 -0.093 0.000 1.303 258 G CA 0.358 45.397 45.100 -0.102 0.000 0.970 258 G HN 2.193 nan 8.290 nan 0.000 0.490 259 G N -1.985 106.764 108.800 -0.084 0.000 2.915 259 G HA2 0.452 4.412 3.960 0.000 0.000 0.337 259 G HA3 0.452 4.412 3.960 0.000 0.000 0.337 259 G C 0.421 175.275 174.900 -0.077 0.000 1.477 259 G CA 1.010 46.071 45.100 -0.065 0.000 0.916 259 G HN 2.805 nan 8.290 nan 0.000 0.550 260 T N -2.600 111.922 114.554 -0.053 0.000 2.773 260 T HA 0.854 5.204 4.350 0.000 0.000 0.278 260 T C -0.203 174.484 174.700 -0.022 0.000 1.011 260 T CA -0.115 61.957 62.100 -0.046 0.000 1.014 260 T CB 2.494 71.335 68.868 -0.045 0.000 1.293 260 T HN 1.448 nan 8.240 nan 0.000 0.554 261 R N -0.204 120.289 120.500 -0.011 0.000 2.647 261 R HA 0.550 4.890 4.340 0.000 0.000 0.260 261 R C -0.889 175.417 176.300 0.009 0.000 1.154 261 R CA -0.529 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 1.165 nan 8.270 nan 0.000 0.437 262 A N 2.931 125.756 122.820 0.008 0.000 2.584 262 A HA 0.093 4.413 4.320 0.000 0.000 0.239 262 A C 0.601 178.199 177.584 0.024 0.000 1.043 262 A CA 0.882 52.925 52.037 0.010 0.000 0.756 262 A CB 0.390 19.393 19.000 0.006 0.000 0.963 262 A HN 0.758 nan 8.150 nan 0.000 0.511 263 S N 0.672 116.389 115.700 0.028 0.000 2.598 263 S HA 0.303 4.773 4.470 0.000 0.000 0.256 263 S C 1.341 175.973 174.600 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 63.589 63.200 0.053 0.000 0.930 263 S HN 1.727 nan 8.310 nan 0.000 0.577 264 T N -1.631 112.975 114.554 0.087 0.000 3.131 264 T HA 0.401 4.751 4.350 0.000 0.000 0.283 264 T C 1.556 176.344 174.700 0.147 0.000 0.906 264 T CA 0.716 62.869 62.100 0.088 0.000 0.882 264 T CB -0.665 68.251 68.868 0.080 0.000 1.208 264 T HN 0.749 nan 8.240 nan 0.000 0.561 265 A N 3.035 125.984 122.820 0.215 0.000 1.863 265 A HA -0.212 4.108 4.320 0.000 0.000 0.218 265 A C 2.156 179.997 177.584 0.427 0.000 1.233 265 A CA 2.636 54.919 52.037 0.409 0.000 0.655 265 A CB -1.077 18.171 19.000 0.413 0.000 0.839 265 A HN 0.526 nan 8.150 nan 0.000 0.454 266 K N 0.161 120.606 120.400 0.075 0.000 2.360 266 K HA 0.072 4.392 4.320 0.000 0.000 0.201 266 K C 1.193 177.823 176.600 0.051 0.000 1.046 266 K CA 1.349 57.577 56.287 -0.099 0.000 0.945 266 K CB -0.453 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 -0.334 122.528 122.820 0.070 0.000 2.462 267 A HA 0.301 4.621 4.320 0.000 0.000 0.261 267 A C 0.797 178.409 177.584 0.047 0.000 1.323 267 A CA -0.008 52.056 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 -2.283 117.678 119.914 0.079 0.000 3.157 268 V HA 0.256 4.376 4.120 0.000 0.000 0.253 268 V C -0.393 175.592 176.094 -0.182 0.000 1.637 268 V CA 0.117 62.372 62.300 -0.075 0.000 1.058 268 V CB -0.027 31.706 31.823 -0.150 0.000 0.917 268 V HN 0.376 nan 8.190 nan 0.000 0.417 269 F N 0.568 120.600 119.950 0.137 0.000 2.443 269 F HA 0.703 5.230 4.527 0.000 0.000 0.335 269 F C 1.305 177.210 175.800 0.176 0.000 1.104 269 F CA 0.288 58.386 58.000 0.164 0.000 1.013 269 F CB 1.756 40.882 39.000 0.210 0.000 1.136 269 F HN -0.006 nan 8.300 nan 0.000 0.470 270 G N 1.370 110.369 108.800 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 -0.265 174.832 174.900 0.328 0.000 1.243 270 G CA 0.113 45.377 45.100 0.273 0.000 0.847 270 G HN 0.507 nan 8.290 nan 0.000 0.560 271 Y N 3.460 123.871 120.300 0.185 0.000 2.783 271 Y HA 0.400 4.950 4.550 0.000 0.000 0.359 271 Y C 1.058 176.980 175.900 0.035 0.000 1.220 271 Y CA -0.621 57.547 58.100 0.114 0.000 1.649 271 Y CB -0.314 38.209 38.460 0.105 0.000 1.273 271 Y HN 0.186 nan 8.280 nan 0.000 0.506 272 G N 6.453 115.101 108.800 -0.253 0.000 2.616 272 G HA2 0.338 4.298 3.960 0.000 0.000 0.268 272 G HA3 0.338 4.298 3.960 0.000 0.000 0.268 272 G C -2.790 171.587 174.900 -0.873 0.000 1.213 272 G CA -1.717 42.972 45.100 -0.685 0.000 0.926 272 G HN 0.483 nan 8.290 nan 0.000 0.523 273 P HA 0.083 nan 4.420 nan 0.000 0.266 273 P C 0.391 177.386 177.300 -0.508 0.000 1.215 273 P CA -0.017 62.671 63.100 -0.687 0.000 0.763 273 P CB 1.104 32.408 31.700 -0.660 0.000 0.806 274 Q N 1.503 121.050 119.800 -0.422 0.000 1.940 274 Q HA 0.006 4.346 4.340 0.000 0.000 0.200 274 Q C 1.033 176.904 176.000 -0.215 0.000 0.977 274 Q CA 1.368 56.988 55.803 -0.305 0.000 0.841 274 Q CB -1.179 27.408 28.738 -0.251 0.000 0.901 274 Q HN 0.549 nan 8.270 nan 0.000 0.446 275 T N -0.602 113.842 114.554 -0.183 0.000 2.766 275 T HA 0.059 4.409 4.350 0.000 0.000 0.295 275 T C 0.290 174.874 174.700 -0.193 0.000 1.024 275 T CA -0.096 61.915 62.100 -0.149 0.000 1.018 275 T CB 0.449 69.249 68.868 -0.112 0.000 1.002 275 T HN 0.024 nan 8.240 nan 0.000 0.532 276 D N 0.215 120.522 120.400 -0.155 0.000 2.312 276 D HA 0.017 4.657 4.640 0.000 0.000 0.211 276 D C 1.545 177.703 176.300 -0.238 0.000 0.964 276 D CA 0.981 54.874 54.000 -0.178 0.000 0.877 276 D CB -0.081 40.660 40.800 -0.098 0.000 0.924 276 D HN 0.639 nan 8.370 nan 0.000 0.515 277 S N -0.685 114.908 115.700 -0.179 0.000 2.573 277 S HA 0.184 4.654 4.470 0.000 0.000 0.244 277 S C 0.357 174.867 174.600 -0.150 0.000 0.984 277 S CA -0.623 57.513 58.200 -0.107 0.000 1.001 277 S CB 0.086 63.277 63.200 -0.016 0.000 0.788 277 S HN 0.070 nan 8.310 nan 0.000 0.456 278 Q N 0.540 120.131 119.800 -0.348 0.000 2.309 278 Q HA 0.585 4.925 4.340 0.000 0.000 0.264 278 Q C -1.617 174.070 176.000 -0.522 0.000 1.008 278 Q CA -0.659 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 3.092 125.868 122.820 -0.073 0.000 2.309 280 A HA 0.695 5.015 4.320 0.000 0.000 0.290 280 A C -1.035 176.597 177.584 0.079 0.000 1.206 280 A CA -0.264 51.608 52.037 -0.274 0.000 0.850 280 A CB -0.333 18.379 19.000 -0.481 0.000 1.118 280 A HN 0.590 nan 8.150 nan 0.000 0.523 281 I N 2.875 123.536 120.570 0.153 0.000 2.406 281 I HA 0.406 4.576 4.170 0.000 0.000 0.290 281 I C -0.386 175.932 176.117 0.335 0.000 0.999 281 I CA 0.134 61.595 61.300 0.269 0.000 1.124 281 I CB 1.719 39.877 38.000 0.264 0.000 1.289 281 I HN 0.507 nan 8.210 nan 0.000 0.441 282 I N 6.801 127.538 120.570 0.279 0.000 2.448 282 I HA 0.332 4.502 4.170 0.000 0.000 0.281 282 I C -0.777 175.418 176.117 0.130 0.000 1.027 282 I CA -0.726 60.703 61.300 0.215 0.000 1.111 282 I CB 1.532 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 7.105 127.068 119.914 0.082 0.000 2.465 283 V HA 0.441 4.561 4.120 0.000 0.000 0.279 283 V C 0.231 176.303 176.094 -0.037 0.000 1.045 283 V CA -0.337 61.981 62.300 0.031 0.000 0.938 283 V CB 1.445 33.274 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 -0.836 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 2.590 123.072 120.500 -0.031 0.000 2.435 285 R HA 0.190 4.530 4.340 0.000 0.000 0.308 285 R C -0.845 175.452 176.300 -0.005 0.000 0.975 285 R CA -0.371 55.728 56.100 -0.001 0.000 0.867 285 R CB 0.599 30.916 30.300 0.029 0.000 1.171 285 R HN 0.681 nan 8.270 nan 0.000 0.470 286 N N 3.852 122.551 118.700 -0.002 0.000 2.783 286 N HA -0.168 4.572 4.740 0.000 0.000 0.247 286 N C -0.928 174.580 175.510 -0.004 0.000 1.089 286 N CA 1.569 54.616 53.050 -0.004 0.000 0.690 286 N CB -0.852 37.631 38.487 -0.007 0.000 0.991 286 N HN 0.957 nan 8.380 nan 0.000 0.552 287 D N -4.114 116.285 120.400 -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 1.726 55.725 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 0.753 nan 8.370 nan 0.000 0.431 288 A N 0.442 123.254 122.820 -0.014 0.000 2.366 288 A HA 0.525 4.845 4.320 0.000 0.000 0.272 288 A C 0.544 178.103 177.584 -0.042 0.000 1.135 288 A CA -0.336 51.687 52.037 -0.024 0.000 0.804 288 A CB 0.215 19.203 19.000 -0.020 0.000 1.064 288 A HN 0.112 nan 8.150 nan 0.000 0.499 289 I N 3.965 124.509 120.570 -0.044 0.000 2.268 289 I HA 0.024 4.194 4.170 0.000 0.000 0.298 289 I C 1.351 177.411 176.117 -0.095 0.000 1.185 289 I CA 0.365 61.630 61.300 -0.058 0.000 1.548 289 I CB -0.017 37.952 38.000 -0.052 0.000 1.492 289 I HN 0.445 nan 8.210 nan 0.000 0.711 290 V N 3.226 123.043 119.914 -0.161 0.000 2.469 290 V HA -0.182 3.938 4.120 0.000 0.000 0.251 290 V C 0.992 176.920 176.094 -0.277 0.000 1.064 290 V CA 1.656 63.778 62.300 -0.296 0.000 1.066 290 V CB -0.368 31.071 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 0.488 4.828 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 -0.304 55.463 55.803 -0.059 0.000 0.820 291 Q CB 2.372 31.104 28.738 -0.010 0.000 1.436 291 Q HN 0.242 nan 8.270 nan 0.000 0.395 292 S N 1.411 117.133 115.700 0.037 0.000 2.750 292 S HA 0.756 5.226 4.470 0.000 0.000 0.276 292 S C -1.509 173.209 174.600 0.197 0.000 1.165 292 S CA -0.577 57.664 58.200 0.068 0.000 1.047 292 S CB 1.523 64.585 63.200 -0.231 0.000 1.056 292 S HN 0.575 nan 8.310 nan 0.000 0.481 293 V N 2.733 122.855 119.914 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 5.134 125.003 119.914 -0.076 0.000 2.444 294 V HA 0.595 4.715 4.120 0.000 0.000 0.294 294 V C -0.439 175.506 176.094 -0.249 0.000 1.022 294 V CA -0.328 61.848 62.300 -0.207 0.000 0.850 294 V CB 1.454 33.130 31.823 -0.246 0.000 0.992 294 V HN 0.683 nan 8.190 nan 0.000 0.426 295 L N 2.949 124.029 121.223 -0.238 0.000 2.283 295 L HA 0.748 5.088 4.340 0.000 0.000 0.259 295 L C -0.185 176.575 176.870 -0.184 0.000 1.027 295 L CA -0.569 54.105 54.840 -0.277 0.000 0.828 295 L CB 2.418 44.257 42.059 -0.366 0.000 1.380 295 L HN 0.620 nan 8.230 nan 0.000 0.425 296 S N -1.336 114.274 115.700 -0.150 0.000 2.536 296 S HA 0.383 4.853 4.470 0.000 0.000 0.298 296 S C 0.418 174.998 174.600 -0.034 0.000 1.083 296 S CA -0.084 58.072 58.200 -0.075 0.000 0.995 296 S CB 1.683 64.864 63.200 -0.032 0.000 1.058 296 S HN 0.758 nan 8.310 nan 0.000 0.488 297 T N 0.454 114.981 114.554 -0.045 0.000 3.107 297 T HA 0.295 4.645 4.350 0.000 0.000 0.249 297 T C 0.330 175.113 174.700 0.140 0.000 1.096 297 T CA 0.054 62.161 62.100 0.011 0.000 1.012 297 T CB -0.283 68.497 68.868 -0.145 0.000 0.977 297 T HN 0.469 nan 8.240 nan 0.000 0.527 298 K N 1.709 122.140 120.400 0.052 0.000 2.307 298 K HA 0.400 4.720 4.320 0.000 0.000 0.263 298 K C -0.110 176.341 176.600 -0.247 0.000 0.973 298 K CA -0.855 55.373 56.287 -0.099 0.000 0.846 298 K CB 0.943 33.402 32.500 -0.069 0.000 1.100 298 K HN 0.172 nan 8.250 nan 0.000 0.438 299 R N 1.822 121.963 120.500 -0.598 0.000 2.758 299 R HA -0.017 4.323 4.340 0.000 0.000 0.263 299 R C 1.017 177.166 176.300 -0.252 0.000 1.010 299 R CA 1.423 57.114 56.100 -0.682 0.000 1.114 299 R CB 0.173 30.088 30.300 -0.641 0.000 0.985 299 R HN 1.060 nan 8.270 nan 0.000 0.439 300 G N 1.057 109.775 108.800 -0.137 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 -0.127 44.938 45.100 -0.057 0.000 0.792 300 G HN 0.971 nan 8.290 nan 0.000 0.527 301 G N 1.196 109.979 108.800 -0.028 0.000 2.257 301 G HA2 0.368 4.328 3.960 0.000 0.000 0.235 301 G HA3 0.368 4.328 3.960 0.000 0.000 0.235 301 G C 0.052 174.962 174.900 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 0.990 121.404 120.400 0.024 0.000 2.444 302 K HA 0.357 4.677 4.320 0.000 0.000 0.252 302 K C -0.358 176.287 176.600 0.075 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 0.460 120.921 120.400 0.101 0.000 2.376 303 D HA 0.019 4.659 4.640 0.000 0.000 0.268 303 D C 1.045 177.436 176.300 0.153 0.000 1.252 303 D CA -0.328 53.777 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 -3.297 117.330 120.570 0.095 0.000 3.616 304 I HA 0.070 4.240 4.170 0.000 0.000 0.306 304 I C -0.045 175.919 176.117 -0.256 0.000 1.232 304 I CA 0.109 61.358 61.300 -0.085 0.000 1.182 304 I CB -1.048 36.780 38.000 -0.287 0.000 1.007 304 I HN 0.189 nan 8.210 nan 0.000 0.479 305 Y N -0.047 120.207 120.300 -0.076 0.000 2.767 305 Y HA 0.186 4.736 4.550 0.000 0.000 0.254 305 Y C 0.083 175.968 175.900 -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 1.148 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 0.093 nan 8.370 nan 0.000 0.425 307 S N 0.402 116.159 115.700 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 0.859 64.087 63.200 0.047 0.000 0.967 307 S HN 0.328 nan 8.310 nan 0.000 0.495 308 N N 3.533 122.271 118.700 0.063 0.000 2.394 308 N HA -0.066 4.674 4.740 0.000 0.000 0.282 308 N C 0.474 176.029 175.510 0.075 0.000 1.351 308 N CA 0.043 53.137 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 -0.245 175.853 176.117 -0.032 0.000 1.489 309 I CA -0.921 60.342 61.300 -0.060 0.000 1.187 309 I CB -0.473 37.451 38.000 -0.127 0.000 1.150 309 I HN 0.257 nan 8.210 nan 0.000 0.412 310 Y N 2.438 122.699 120.300 -0.066 0.000 2.496 310 Y HA 0.268 4.818 4.550 0.000 0.000 0.334 310 Y C 1.175 177.049 175.900 -0.043 0.000 1.080 310 Y CA -0.805 57.256 58.100 -0.065 0.000 1.355 310 Y CB 0.526 38.967 38.460 -0.031 0.000 1.193 310 Y HN 0.209 nan 8.280 nan 0.000 0.523 311 I N 3.814 124.096 120.570 -0.480 0.000 2.094 311 I HA -0.506 3.664 4.170 0.000 0.000 0.236 311 I C 2.051 177.952 176.117 -0.359 0.000 1.016 311 I CA 2.136 63.214 61.300 -0.370 0.000 1.294 311 I CB -0.268 37.557 38.000 -0.291 0.000 1.006 311 I HN 0.674 nan 8.210 nan 0.000 0.397 312 D N 0.505 120.462 120.400 -0.739 0.000 2.172 312 D HA -0.212 4.428 4.640 0.000 0.000 0.196 312 D C 1.691 177.878 176.300 -0.188 0.000 0.999 312 D CA 1.775 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 -0.308 119.982 120.400 -0.183 0.000 2.144 313 D HA -0.087 4.553 4.640 0.000 0.000 0.207 313 D C 1.819 178.093 176.300 -0.043 0.000 0.970 313 D CA 0.101 54.096 54.000 -0.007 0.000 0.853 313 D CB -0.681 40.188 40.800 0.115 0.000 1.007 313 D HN 0.143 nan 8.370 nan 0.000 0.469 314 F N 1.277 121.079 119.950 -0.247 0.000 2.063 314 F HA -0.319 4.208 4.527 0.000 0.000 0.298 314 F C 1.942 177.503 175.800 -0.400 0.000 1.105 314 F CA 1.636 59.417 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 0.263 120.012 119.950 -0.335 0.000 2.367 315 F HA 0.108 4.635 4.527 0.000 0.000 0.298 315 F C 2.524 178.120 175.800 -0.340 0.000 1.094 315 F CA 0.831 58.505 58.000 -0.542 0.000 1.409 315 F CB -1.454 36.996 39.000 -0.916 0.000 1.064 315 F HN 0.072 nan 8.300 nan 0.000 0.528 316 A N -0.040 122.743 122.820 -0.062 0.000 2.131 316 A HA -0.145 4.175 4.320 0.000 0.000 0.220 316 A C 1.010 178.621 177.584 0.046 0.000 1.158 316 A CA 1.126 53.208 52.037 0.075 0.000 0.665 316 A CB -0.672 18.365 19.000 0.061 0.000 0.795 316 A HN 0.339 nan 8.150 nan 0.000 0.460 317 K N -0.821 119.544 120.400 -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 0.595 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 1.443 110.201 108.800 -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 -1.153 107.376 108.800 -0.452 0.000 2.432 319 G HA2 0.247 4.207 3.960 0.000 0.000 0.219 319 G HA3 0.247 4.207 3.960 0.000 0.000 0.219 319 G C 0.728 175.272 174.900 -0.593 0.000 1.135 319 G CA 1.416 45.891 45.100 -1.042 0.000 0.767 319 G HN 1.278 nan 8.290 nan 0.000 0.550 320 S N -1.450 114.159 115.700 -0.151 0.000 2.572 320 S HA 0.346 4.816 4.470 0.000 0.000 0.274 320 S C 0.288 174.985 174.600 0.161 0.000 1.150 320 S CA -0.584 57.708 58.200 0.153 0.000 0.944 320 S CB 1.773 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 2.127 122.442 120.200 0.192 0.000 2.347 321 E HA -0.046 4.304 4.350 0.000 0.000 0.196 321 E C 0.160 176.669 176.600 -0.152 0.000 1.008 321 E CA 1.033 57.425 56.400 -0.012 0.000 0.852 321 E CB 0.174 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 -0.378 119.976 120.300 0.091 0.000 2.506 322 Y HA 0.203 4.753 4.550 0.000 0.000 0.287 322 Y C 1.429 177.353 175.900 0.040 0.000 1.147 322 Y CA -0.338 57.830 58.100 0.114 0.000 1.241 322 Y CB 0.540 39.088 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 -1.635 174.446 176.117 -0.060 0.000 1.099 323 I CA -1.081 60.265 61.300 0.077 0.000 0.989 323 I CB 2.869 40.920 38.000 0.084 0.000 1.250 323 I HN -0.058 nan 8.210 nan 0.000 0.478 324 F N 1.117 120.776 119.950 -0.484 0.000 2.622 324 F HA 0.777 5.304 4.527 0.000 0.000 0.318 324 F C -0.896 174.447 175.800 -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 2.598 124.673 122.820 -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 -0.167 0.000 1.203 325 A CA -0.664 51.112 52.037 -0.436 0.000 0.736 325 A CB 1.969 20.843 19.000 -0.210 0.000 1.322 325 A HN 0.723 nan 8.150 nan 0.000 0.424 326 T N -1.105 113.491 114.554 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 62.579 62.100 0.091 0.000 1.028 326 T CB 1.280 70.229 68.868 0.134 0.000 1.091 326 T HN 1.726 nan 8.240 nan 0.000 0.457 327 A N 3.348 126.211 122.820 0.073 0.000 2.125 327 A HA 0.064 4.384 4.320 0.000 0.000 0.219 327 A C 1.195 178.896 177.584 0.196 0.000 1.156 327 A CA 0.905 53.007 52.037 0.109 0.000 0.671 327 A CB -0.568 18.497 19.000 0.108 0.000 0.794 327 A HN 0.799 nan 8.150 nan 0.000 0.459 328 Q N 0.221 120.118 119.800 0.162 0.000 2.274 328 Q HA 0.078 4.418 4.340 0.000 0.000 0.280 328 Q C 0.025 176.085 176.000 0.098 0.000 1.047 328 Q CA 0.458 56.338 55.803 0.127 0.000 0.907 328 Q CB 0.042 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 1.972 120.719 118.700 0.078 0.000 2.713 329 N HA -0.233 4.507 4.740 0.000 0.000 0.251 329 N C -1.387 174.132 175.510 0.015 0.000 1.117 329 N CA 0.849 53.913 53.050 0.024 0.000 0.770 329 N CB -1.022 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 0.166 4.826 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 -1.157 56.065 57.345 -0.205 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 0.098 0.000 0.763 331 P CB 0.452 32.196 31.700 0.073 0.000 0.810 332 E N 1.882 122.253 120.200 0.284 0.000 2.414 332 E HA 0.180 4.530 4.350 0.000 0.000 0.263 332 E C 1.271 178.094 176.600 0.372 0.000 1.000 332 E CA 0.598 57.198 56.400 0.333 0.000 0.914 332 E CB -0.058 29.767 29.700 0.208 0.000 0.948 332 E HN 0.758 nan 8.360 nan 0.000 0.444 333 G N 3.634 112.734 108.800 0.500 0.000 2.212 333 G HA2 -0.341 3.619 3.960 0.000 0.000 0.267 333 G HA3 -0.341 3.619 3.960 0.000 0.000 0.267 333 G C 0.079 175.242 174.900 0.438 0.000 1.002 333 G CA 0.368 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 1.724 121.898 119.950 0.373 0.000 2.572 334 F HA 0.477 5.004 4.527 0.000 0.000 0.370 334 F C 0.459 176.409 175.800 0.249 0.000 1.103 334 F CA 0.781 58.886 58.000 0.176 0.000 1.286 334 F CB 0.750 39.702 39.000 -0.080 0.000 1.105 334 F HN 0.071 nan 8.300 nan 0.000 0.583 335 S N 3.284 118.678 115.700 -0.510 0.000 2.548 335 S HA 0.838 5.308 4.470 0.000 0.000 0.276 335 S C -0.292 173.965 174.600 -0.572 0.000 1.129 335 S CA -0.226 57.817 58.200 -0.262 0.000 0.931 335 S CB 1.551 64.744 63.200 -0.011 0.000 1.068 335 S HN 1.233 nan 8.310 nan 0.000 0.480 336 G N 1.452 110.137 108.800 -0.192 0.000 2.321 336 G HA2 0.419 4.379 3.960 0.000 0.000 0.296 336 G HA3 0.419 4.379 3.960 0.000 0.000 0.296 336 G C -2.349 172.687 174.900 0.226 0.000 1.287 336 G CA -0.696 44.416 45.100 0.020 0.000 0.846 336 G HN 0.494 nan 8.290 nan 0.000 0.508 337 I N 1.335 122.068 120.570 0.271 0.000 2.355 337 I HA 0.429 4.599 4.170 0.000 0.000 0.288 337 I C 0.108 176.390 176.117 0.275 0.000 0.999 337 I CA -0.733 60.700 61.300 0.222 0.000 1.163 337 I CB 0.837 38.919 38.000 0.136 0.000 1.316 337 I HN 0.322 nan 8.210 nan 0.000 0.454 338 L N 5.759 127.101 121.223 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 1.173 43.244 42.059 0.020 0.000 1.175 338 L HN 0.521 nan 8.230 nan 0.000 0.431 339 T N 4.851 119.460 114.554 0.092 0.000 2.874 339 T HA 0.424 4.774 4.350 0.000 0.000 0.321 339 T C 0.081 174.809 174.700 0.048 0.000 1.075 339 T CA -0.464 61.676 62.100 0.066 0.000 0.966 339 T CB 0.313 69.218 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 0.559 4.899 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 0.048 0.000 0.845 340 L CB 0.459 42.556 42.059 0.063 0.000 1.119 340 L HN 0.738 nan 8.230 nan 0.000 0.464 341 S N -0.120 115.604 115.700 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 0.036 0.000 1.178 341 S CA -0.210 58.013 58.200 0.039 0.000 0.838 341 S CB 1.396 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 0.836 175.758 174.900 0.037 0.000 0.975 342 G CA 0.584 45.703 45.100 0.032 0.000 0.648 342 G HN 1.782 nan 8.290 nan 0.000 0.538 343 G N -0.528 108.303 108.800 0.051 0.000 2.391 343 G HA2 0.459 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 45.574 45.100 0.068 0.000 0.873 343 G HN 1.091 nan 8.290 nan 0.000 0.549 344 L N 2.879 124.137 121.223 0.058 0.000 2.673 344 L HA 0.276 4.616 4.340 0.000 0.000 0.255 344 L C 0.231 177.125 176.870 0.040 0.000 1.015 344 L CA -0.488 54.380 54.840 0.047 0.000 0.930 344 L CB 1.064 43.140 42.059 0.027 0.000 1.185 344 L HN 0.707 nan 8.230 nan 0.000 0.457 345 S N 2.522 118.259 115.700 0.061 0.000 2.474 345 S HA 0.494 4.964 4.470 0.000 0.000 0.276 345 S C 0.206 174.820 174.600 0.022 0.000 1.227 345 S CA -0.146 58.077 58.200 0.038 0.000 1.050 345 S CB 0.977 64.220 63.200 0.071 0.000 0.939 345 S HN 0.708 nan 8.310 nan 0.000 0.490 346 S N 3.773 119.474 115.700 0.002 0.000 2.498 346 S HA 0.386 4.856 4.470 0.000 0.000 0.324 346 S C 0.497 175.082 174.600 -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 63.859 63.200 -0.001 0.000 0.976 346 S HN 0.783 nan 8.310 nan 0.000 0.462 347 N N 3.133 121.814 118.700 -0.031 0.000 2.415 347 N HA 0.008 4.748 4.740 0.000 0.000 0.176 347 N C 2.025 177.516 175.510 -0.031 0.000 1.042 347 N CA 0.824 53.840 53.050 -0.058 0.000 0.902 347 N CB -0.671 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 2.004 124.816 122.820 -0.013 0.000 1.865 348 A HA -0.274 4.046 4.320 0.000 0.000 0.244 348 A C 0.647 178.229 177.584 -0.003 0.000 1.984 348 A CA 2.292 54.328 52.037 -0.003 0.000 0.785 348 A CB -0.750 18.252 19.000 0.002 0.000 0.849 348 A HN 0.577 nan 8.150 nan 0.000 0.501 349 E N -1.285 118.913 120.200 -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 0.057 nan 8.360 nan 0.000 0.409 350 V N 2.265 122.169 119.914 -0.017 0.000 2.353 350 V HA 0.188 4.308 4.120 0.000 0.000 0.264 350 V C 0.597 176.694 176.094 0.004 0.000 1.049 350 V CA -0.304 61.983 62.300 -0.021 0.000 0.896 350 V CB 1.125 32.901 31.823 -0.078 0.000 1.025 350 V HN 0.714 nan 8.190 nan 0.000 0.475 351 T N 4.775 119.344 114.554 0.025 0.000 2.903 351 T HA 0.272 4.622 4.350 0.000 0.000 0.314 351 T C 1.520 176.255 174.700 0.059 0.000 1.078 351 T CA 0.318 62.443 62.100 0.040 0.000 1.114 351 T CB 1.136 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 4.280 127.144 122.820 0.073 0.000 1.884 352 A HA -0.055 4.265 4.320 0.000 0.000 0.219 352 A C 2.521 180.181 177.584 0.127 0.000 1.197 352 A CA 2.581 54.681 52.037 0.106 0.000 0.637 352 A CB -1.682 17.383 19.000 0.108 0.000 0.827 352 A HN 1.107 nan 8.150 nan 0.000 0.450 353 G N -0.228 108.633 108.800 0.102 0.000 2.469 353 G HA2 -0.290 3.670 3.960 0.000 0.000 0.219 353 G HA3 -0.290 3.670 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 1.397 46.562 45.100 0.107 0.000 0.763 353 G HN 0.567 nan 8.290 nan 0.000 0.561 354 D N 0.160 120.633 120.400 0.121 0.000 2.228 354 D HA -0.081 4.559 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 0.410 54.504 54.000 0.157 0.000 0.864 354 D CB -0.087 40.778 40.800 0.108 0.000 0.928 354 D HN 0.339 nan 8.370 nan 0.000 0.469 355 L N -0.534 120.761 121.223 0.121 0.000 2.095 355 L HA -0.028 4.312 4.340 0.000 0.000 0.204 355 L C 2.225 179.269 176.870 0.290 0.000 1.080 355 L CA 0.725 55.630 54.840 0.109 0.000 0.759 355 L CB -0.181 41.980 42.059 0.170 0.000 0.914 355 L HN 0.060 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 2.031 178.623 176.300 0.487 0.000 1.063 356 M CA 1.568 57.196 55.300 0.546 0.000 1.119 356 M CB -0.354 32.486 32.600 0.401 0.000 1.377 356 M HN 0.158 nan 8.290 nan 0.000 0.415 357 E N 0.449 120.861 120.200 0.354 0.000 2.118 357 E HA -0.215 4.135 4.350 0.000 0.000 0.195 357 E C 2.085 178.997 176.600 0.521 0.000 0.992 357 E CA 1.387 58.006 56.400 0.364 0.000 0.804 357 E CB -0.099 29.766 29.700 0.276 0.000 0.741 357 E HN 0.542 nan 8.360 nan 0.000 0.458 358 A N 0.621 123.697 122.820 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 1.139 53.266 52.037 0.149 0.000 0.610 358 A CB -1.284 17.530 19.000 -0.309 0.000 0.842 358 A HN 0.397 nan 8.150 nan 0.000 0.444 359 W N 0.508 121.983 121.300 0.291 0.000 2.308 359 W HA -0.244 4.416 4.660 0.000 0.000 0.301 359 W C 1.603 178.402 176.519 0.466 0.000 1.220 359 W CA 1.133 58.724 57.345 0.409 0.000 1.240 359 W CB -0.265 29.371 29.460 0.294 0.000 1.142 359 W HN 0.372 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 1.531 178.030 176.300 0.331 0.000 0.983 360 D CA 1.167 55.437 54.000 0.449 0.000 0.878 360 D CB -0.817 40.195 40.800 0.354 0.000 0.920 360 D HN 0.182 nan 8.370 nan 0.000 0.479 361 F N -0.960 118.999 119.950 0.015 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 58.232 58.000 -0.244 0.000 1.467 361 F CB -0.080 38.645 39.000 -0.460 0.000 1.097 361 F HN -0.034 nan 8.300 nan 0.000 0.586 362 F N -1.417 118.736 119.950 0.339 0.000 2.682 362 F HA 0.317 4.844 4.527 0.000 0.000 0.308 362 F C 1.653 177.610 175.800 0.263 0.000 1.093 362 F CA -0.120 58.054 58.000 0.290 0.000 1.244 362 F CB -0.395 38.813 39.000 0.347 0.000 1.052 362 F HN -0.191 nan 8.300 nan 0.000 0.573 363 A N 0.736 123.756 122.820 0.332 0.000 2.416 363 A HA 0.272 4.592 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 0.078 52.242 52.037 0.211 0.000 0.996 363 A CB -1.398 17.699 19.000 0.162 0.000 0.961 363 A HN 0.254 nan 8.150 nan 0.000 0.523 364 D N -2.433 118.044 120.400 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 41.093 40.800 0.037 0.000 1.456 364 D HN 0.025 nan 8.370 nan 0.000 0.588 365 R N 0.978 121.522 120.500 0.073 0.000 2.200 365 R HA -0.117 4.223 4.340 0.000 0.000 0.234 365 R C 1.229 177.565 176.300 0.060 0.000 1.127 365 R CA 1.268 57.413 56.100 0.075 0.000 0.989 365 R CB -0.105 30.229 30.300 0.056 0.000 0.869 365 R HN 0.555 nan 8.270 nan 0.000 0.459 366 E N -0.039 120.187 120.200 0.044 0.000 2.118 366 E HA -0.176 4.174 4.350 0.000 0.000 0.195 366 E C 1.613 178.235 176.600 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 -0.114 115.613 115.700 0.046 0.000 2.444 367 S HA 0.039 4.509 4.470 0.000 0.000 0.223 367 S C 0.705 175.347 174.600 0.071 0.000 1.054 367 S CA 0.232 58.459 58.200 0.045 0.000 0.947 367 S CB 0.456 63.672 63.200 0.027 0.000 0.850 367 S HN 0.123 nan 8.310 nan 0.000 0.527 368 V N 2.317 122.296 119.914 0.110 0.000 2.444 368 V HA 0.497 4.617 4.120 0.000 0.000 0.294 368 V C -1.476 174.715 176.094 0.162 0.000 1.022 368 V CA -1.297 61.092 62.300 0.148 0.000 0.850 368 V CB 1.521 33.476 31.823 0.219 0.000 0.992 368 V HN 0.327 nan 8.190 nan 0.000 0.426 369 D N 4.773 125.249 120.400 0.127 0.000 2.435 369 D HA 0.271 4.911 4.640 0.000 0.000 0.230 369 D C 0.220 176.590 176.300 0.117 0.000 1.215 369 D CA -0.111 53.958 54.000 0.115 0.000 0.947 369 D CB 1.398 42.249 40.800 0.087 0.000 1.048 369 D HN 0.717 nan 8.370 nan 0.000 0.512 370 V N -0.372 119.624 119.914 0.137 0.000 2.444 370 V HA 0.278 4.398 4.120 0.000 0.000 0.294 370 V C 0.551 176.716 176.094 0.119 0.000 1.022 370 V CA -0.789 61.559 62.300 0.079 0.000 0.850 370 V CB 1.683 33.489 31.823 -0.028 0.000 0.992 370 V HN 0.051 nan 8.190 nan 0.000 0.426 371 Q N 3.927 123.783 119.800 0.093 0.000 2.123 371 Q HA 0.395 4.735 4.340 0.000 0.000 0.196 371 Q C 0.205 176.306 176.000 0.167 0.000 0.958 371 Q CA 1.432 57.311 55.803 0.127 0.000 0.841 371 Q CB 0.003 28.801 28.738 0.100 0.000 0.915 371 Q HN 0.849 nan 8.270 nan 0.000 0.455 372 L N -0.941 120.352 121.223 0.117 0.000 2.319 372 L HA 0.489 4.829 4.340 0.000 0.000 0.267 372 L C -0.956 175.966 176.870 0.088 0.000 1.011 372 L CA -0.741 54.186 54.840 0.145 0.000 0.818 372 L CB 1.512 43.638 42.059 0.111 0.000 1.316 372 L HN -0.045 nan 8.230 nan 0.000 0.432 373 F N 1.747 121.647 119.950 -0.083 0.000 2.610 373 F HA 0.446 4.973 4.527 0.000 0.000 0.355 373 F C -0.063 175.662 175.800 -0.125 0.000 1.140 373 F CA -0.390 57.517 58.000 -0.155 0.000 1.037 373 F CB 1.284 40.153 39.000 -0.218 0.000 1.287 373 F HN 0.186 nan 8.300 nan 0.000 0.457 374 I N 3.945 124.504 120.570 -0.017 0.000 2.436 374 I HA 0.168 4.338 4.170 0.000 0.000 0.289 374 I C 0.775 176.957 176.117 0.109 0.000 1.083 374 I CA 0.455 61.782 61.300 0.045 0.000 1.372 374 I CB 1.077 39.079 38.000 0.003 0.000 1.408 374 I HN 0.784 nan 8.210 nan 0.000 0.516 375 A N 4.879 127.724 122.820 0.042 0.000 2.009 375 A HA 0.241 4.561 4.320 0.000 0.000 0.197 375 A C 2.072 179.690 177.584 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 0.711 nan 8.150 nan 0.000 0.476 376 G N 1.222 110.046 108.800 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 1.597 46.732 45.100 0.059 0.000 0.759 376 G HN 0.889 nan 8.290 nan 0.000 0.556 377 S N -0.604 115.128 115.700 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 1.118 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 -0.019 0.000 1.257 378 C CA -0.627 58.401 59.018 0.018 0.000 1.699 378 C CB -1.656 26.183 27.740 0.165 0.000 1.904 378 C HN 0.720 nan 8.230 nan 0.000 0.603 379 A N 1.945 124.750 122.820 -0.025 0.000 1.940 379 A HA -0.127 4.193 4.320 0.000 0.000 0.221 379 A C 2.352 179.811 177.584 -0.209 0.000 1.190 379 A CA 2.468 54.477 52.037 -0.047 0.000 0.647 379 A CB -1.143 17.820 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 -0.083 0.000 1.138 380 G CA 0.740 45.732 45.100 -0.180 0.000 0.793 380 G HN 0.538 nan 8.290 nan 0.000 0.539 381 E N 0.906 121.088 120.200 -0.029 0.000 2.455 381 E HA 0.255 4.605 4.350 0.000 0.000 0.259 381 E C 0.574 177.184 176.600 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 0.086 0.000 0.978 381 E HN 0.144 nan 8.360 nan 0.000 0.479 382 S N 2.487 118.208 115.700 0.034 0.000 2.784 382 S HA -0.136 4.334 4.470 0.000 0.000 0.322 382 S C 1.498 176.122 174.600 0.040 0.000 1.234 382 S CA -0.105 58.116 58.200 0.034 0.000 1.064 382 S CB 0.019 63.246 63.200 0.046 0.000 0.787 382 S HN 0.557 nan 8.310 nan 0.000 0.506 383 L N 3.203 124.442 121.223 0.027 0.000 2.058 383 L HA -0.340 4.000 4.340 0.000 0.000 0.226 383 L C 2.336 179.261 176.870 0.091 0.000 1.089 383 L CA 2.178 57.039 54.840 0.034 0.000 0.799 383 L CB -0.650 41.439 42.059 0.050 0.000 0.900 383 L HN 0.802 nan 8.230 nan 0.000 0.442 384 E N -0.965 119.296 120.200 0.103 0.000 2.037 384 E HA -0.342 4.008 4.350 0.000 0.000 0.214 384 E C 1.906 178.589 176.600 0.139 0.000 1.041 384 E CA 2.327 58.803 56.400 0.127 0.000 0.872 384 E CB -0.558 29.200 29.700 0.098 0.000 0.785 384 E HN 0.555 nan 8.360 nan 0.000 0.476 385 T N 0.064 114.687 114.554 0.115 0.000 2.778 385 T HA -0.206 4.144 4.350 0.000 0.000 0.269 385 T C 1.867 176.653 174.700 0.144 0.000 1.050 385 T CA 1.586 63.763 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 0.556 123.445 122.820 0.114 0.000 1.927 386 A HA -0.114 4.206 4.320 0.000 0.000 0.220 386 A C 2.691 180.373 177.584 0.165 0.000 1.185 386 A CA 2.649 54.742 52.037 0.094 0.000 0.639 386 A CB -0.976 18.030 19.000 0.010 0.000 0.820 386 A HN 0.630 nan 8.150 nan 0.000 0.451 387 S N -1.342 114.507 115.700 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 1.520 59.953 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 2.016 116.705 114.554 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 1.181 63.394 62.100 0.189 0.000 1.131 388 T CB -0.525 68.430 68.868 0.145 0.000 0.871 388 T HN 0.103 nan 8.240 nan 0.000 0.479 389 V N 1.408 121.449 119.914 0.212 0.000 2.221 389 V HA -0.154 3.966 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 2.096 64.543 62.300 0.245 0.000 0.995 389 V CB -0.950 31.037 31.823 0.273 0.000 0.635 389 V HN 0.511 nan 8.190 nan 0.000 0.448 390 Q N -0.055 119.818 119.800 0.121 0.000 2.047 390 Q HA -0.346 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 2.323 58.153 55.803 0.046 0.000 0.866 390 Q CB -0.384 28.369 28.738 0.025 0.000 0.938 390 Q HN 0.525 nan 8.270 nan 0.000 0.414 391 K N -0.299 120.253 120.400 0.253 0.000 2.077 391 K HA -0.283 4.037 4.320 0.000 0.000 0.213 391 K C 2.142 178.825 176.600 0.139 0.000 1.051 391 K CA 1.929 58.364 56.287 0.246 0.000 0.929 391 K CB -0.356 32.270 32.500 0.209 0.000 0.715 391 K HN 0.438 nan 8.250 nan 0.000 0.451 392 H N -0.202 118.895 119.070 0.046 0.000 2.389 392 H HA -0.073 4.483 4.556 0.000 0.000 0.299 392 H C 1.864 177.166 175.328 -0.044 0.000 1.081 392 H CA 1.304 57.362 56.048 0.016 0.000 1.345 392 H CB 0.238 30.038 29.762 0.062 0.000 1.393 392 H HN -0.007 nan 8.280 nan 0.000 0.520 393 V N 1.002 120.722 119.914 -0.323 0.000 2.392 393 V HA -0.238 3.882 4.120 0.000 0.000 0.249 393 V C 2.854 178.703 176.094 -0.408 0.000 1.059 393 V CA 1.374 63.362 62.300 -0.519 0.000 1.051 393 V CB -0.549 30.880 31.823 -0.656 0.000 0.658 393 V HN 0.287 nan 8.190 nan 0.000 0.455 394 V N -0.674 119.102 119.914 -0.230 0.000 2.392 394 V HA -0.218 3.902 4.120 0.000 0.000 0.249 394 V C 2.238 178.205 176.094 -0.211 0.000 1.059 394 V CA 2.241 64.429 62.300 -0.188 0.000 1.051 394 V CB -0.498 31.285 31.823 -0.067 0.000 0.658 394 V HN 0.550 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 1.262 175.778 174.600 -0.140 0.000 0.953 395 S CA 0.223 58.359 58.200 -0.106 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 -0.972 119.442 120.570 -0.260 0.000 3.812 396 I HA 0.212 4.382 4.170 0.000 0.000 0.292 396 I C 2.405 178.322 176.117 -0.334 0.000 1.206 396 I CA 0.418 61.574 61.300 -0.240 0.000 1.370 396 I CB -0.333 37.529 38.000 -0.229 0.000 1.328 396 I HN 0.353 nan 8.210 nan 0.000 0.453 397 G N 0.481 108.967 108.800 -0.524 0.000 2.403 397 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 397 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 397 G C 1.143 175.725 174.900 -0.529 0.000 1.154 397 G CA 0.768 45.529 45.100 -0.565 0.000 0.784 397 G HN 0.186 nan 8.290 nan 0.000 0.538 398 D N 0.411 120.567 120.400 -0.406 0.000 2.087 398 D HA -0.114 4.526 4.640 0.000 0.000 0.192 398 D C 2.694 178.796 176.300 -0.330 0.000 0.993 398 D CA 0.961 54.739 54.000 -0.370 0.000 0.828 398 D CB -0.460 40.219 40.800 -0.202 0.000 0.968 398 D HN 0.129 nan 8.370 nan 0.000 0.448 399 V N 0.941 120.722 119.914 -0.221 0.000 3.078 399 V HA -0.126 3.994 4.120 0.000 0.000 0.265 399 V C 2.169 178.172 176.094 -0.152 0.000 1.122 399 V CA 1.556 63.767 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 -0.146 120.229 120.500 -0.208 0.000 2.257 400 R HA 0.131 4.471 4.340 0.000 0.000 0.195 400 R C 0.928 177.108 176.300 -0.201 0.000 0.921 400 R CA 0.099 56.108 56.100 -0.151 0.000 1.069 400 R CB -0.095 30.153 30.300 -0.087 0.000 1.115 400 R HN 0.374 nan 8.270 nan 0.000 0.571 401 Q N 1.360 120.908 119.800 -0.420 0.000 2.457 401 Q HA -0.197 4.143 4.340 0.000 0.000 0.283 401 Q C -1.124 174.816 176.000 -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 27.265 28.738 -0.400 0.000 1.250 401 Q HN 0.520 nan 8.270 nan 0.000 0.481 402 D N -0.173 120.201 120.400 -0.045 0.000 2.513 402 D HA 0.446 5.086 4.640 0.000 0.000 0.295 402 D C -0.354 176.018 176.300 0.120 0.000 1.202 402 D CA 0.218 54.267 54.000 0.082 0.000 0.849 402 D CB 0.065 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 -0.057 119.348 119.300 0.175 0.000 3.232 403 C HA 0.603 5.063 4.460 0.000 0.000 0.315 403 C C -1.888 173.230 174.990 0.214 0.000 1.401 403 C CA -1.207 57.924 59.018 0.189 0.000 1.142 403 C CB 0.322 28.138 27.740 0.126 0.000 1.559 403 C HN 0.488 nan 8.230 nan 0.000 0.408 404 L N 0.573 121.894 121.223 0.162 0.000 2.611 404 L HA 0.720 5.060 4.340 0.000 0.000 0.260 404 L C -1.691 175.224 176.870 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 44.059 42.059 0.091 0.000 1.369 404 L HN 0.796 nan 8.230 nan 0.000 0.415 405 V N 5.117 125.028 119.914 -0.004 0.000 2.409 405 V HA 0.474 4.594 4.120 0.000 0.000 0.291 405 V C -0.475 175.627 176.094 0.013 0.000 1.020 405 V CA -0.511 61.746 62.300 -0.071 0.000 0.848 405 V CB 1.801 33.472 31.823 -0.253 0.000 0.990 405 V HN 0.556 nan 8.190 nan 0.000 0.430 406 L N 3.992 125.237 121.223 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 1.696 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 0.303 119.601 119.300 -0.003 0.000 2.880 407 C HA 0.808 5.268 4.460 0.000 0.000 0.320 407 C C -0.040 174.890 174.990 -0.100 0.000 1.176 407 C CA -0.552 58.434 59.018 -0.052 0.000 1.390 407 C CB 1.740 29.412 27.740 -0.113 0.000 1.846 407 C HN 0.954 nan 8.230 nan 0.000 0.478 408 S N 2.181 117.798 115.700 -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 0.311 nan 4.420 nan 0.000 0.272 409 P C -2.925 174.339 177.300 -0.060 0.000 1.240 409 P CA -1.566 61.265 63.100 -0.447 0.000 0.791 409 P CB -0.633 30.826 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 -0.206 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 2.133 411 R HA -0.247 4.093 4.340 0.000 0.000 0.245 411 R C 1.745 177.912 176.300 -0.221 0.000 1.137 411 R CA 1.940 57.828 56.100 -0.354 0.000 0.947 411 R CB -0.430 29.614 30.300 -0.427 0.000 0.865 411 R HN 0.619 nan 8.270 nan 0.000 0.437 412 E N -0.840 119.251 120.200 -0.181 0.000 2.149 412 E HA -0.298 4.052 4.350 0.000 0.000 0.215 412 E C 1.876 178.414 176.600 -0.103 0.000 1.055 412 E CA 2.090 58.419 56.400 -0.117 0.000 0.870 412 E CB -0.268 29.392 29.700 -0.066 0.000 0.764 412 E HN 0.278 nan 8.360 nan 0.000 0.463 413 T N -0.959 113.510 114.554 -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 62.619 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 -0.715 119.121 119.914 -0.130 0.000 3.368 414 V HA 0.214 4.334 4.120 0.000 0.000 0.255 414 V C 2.022 177.993 176.094 -0.205 0.000 1.466 414 V CA 0.251 62.474 62.300 -0.128 0.000 1.095 414 V CB 1.030 32.797 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 2.519 178.394 176.094 -0.364 0.000 1.036 415 V CA 2.199 64.159 62.300 -0.568 0.000 1.044 415 V CB -0.786 30.453 31.823 -0.973 0.000 0.688 415 V HN 0.534 nan 8.190 nan 0.000 0.462 416 G N 1.609 110.267 108.800 -0.237 0.000 2.464 416 G HA2 -0.099 3.861 3.960 0.000 0.000 0.214 416 G HA3 -0.099 3.861 3.960 0.000 0.000 0.214 416 G C 0.731 175.581 174.900 -0.083 0.000 1.218 416 G CA 1.098 46.120 45.100 -0.129 0.000 0.794 416 G HN 0.529 nan 8.290 nan 0.000 0.542 417 I N 0.756 121.283 120.570 -0.072 0.000 3.194 417 I HA 0.360 4.530 4.170 0.000 0.000 0.283 417 I C -1.934 174.160 176.117 -0.039 0.000 1.199 417 I CA -3.349 57.926 61.300 -0.042 0.000 1.328 417 I CB -0.572 37.412 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 0.817 178.110 177.300 -0.012 0.000 1.252 418 P CA -0.468 62.624 63.100 -0.014 0.000 0.802 418 P CB 0.978 32.674 31.700 -0.006 0.000 1.035 419 V N 0.351 120.261 119.914 -0.007 0.000 2.392 419 V HA -0.227 3.893 4.120 0.000 0.000 0.249 419 V C 2.483 178.578 176.094 0.002 0.000 1.059 419 V CA 2.483 64.781 62.300 -0.004 0.000 1.051 419 V CB -1.947 29.876 31.823 0.000 0.000 0.658 419 V HN 0.621 nan 8.190 nan 0.000 0.455 420 T N 0.368 114.924 114.554 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 2.332 64.437 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 0.931 121.438 120.500 0.013 0.000 2.091 421 R HA -0.041 4.299 4.340 0.000 0.000 0.238 421 R C 2.840 179.157 176.300 0.028 0.000 1.136 421 R CA 1.206 57.319 56.100 0.021 0.000 0.959 421 R CB -0.703 29.606 30.300 0.015 0.000 0.856 421 R HN 0.416 nan 8.270 nan 0.000 0.437 422 A N 0.974 123.800 122.820 0.010 0.000 1.870 422 A HA -0.227 4.093 4.320 0.000 0.000 0.219 422 A C 2.411 180.002 177.584 0.013 0.000 1.224 422 A CA 2.301 54.338 52.037 -0.000 0.000 0.650 422 A CB -0.963 18.026 19.000 -0.019 0.000 0.836 422 A HN 0.152 nan 8.150 nan 0.000 0.454 423 V N 0.420 120.344 119.914 0.017 0.000 2.295 423 V HA -0.257 3.863 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 2.200 64.516 62.300 0.026 0.000 1.024 423 V CB -1.058 30.778 31.823 0.022 0.000 0.648 423 V HN 0.516 nan 8.190 nan 0.000 0.447 424 D N 0.620 121.054 120.400 0.057 0.000 2.154 424 D HA -0.210 4.430 4.640 0.000 0.000 0.190 424 D C 2.039 178.420 176.300 0.136 0.000 1.003 424 D CA 1.755 55.804 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 2.216 177.783 175.510 0.094 0.000 1.044 425 N CA 0.460 53.664 53.050 0.256 0.000 0.851 425 N CB -0.820 37.786 38.487 0.198 0.000 1.036 425 N HN 0.227 nan 8.380 nan 0.000 0.422 426 L N 0.773 122.013 121.223 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 -0.261 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 -0.639 119.342 119.914 0.112 0.000 2.379 427 V HA -0.218 3.902 4.120 0.000 0.000 0.245 427 V C 2.107 178.279 176.094 0.130 0.000 1.044 427 V CA 1.653 64.015 62.300 0.103 0.000 1.036 427 V CB -0.809 31.058 31.823 0.074 0.000 0.664 427 V HN 0.464 nan 8.190 nan 0.000 0.453 428 N N -0.426 118.385 118.700 0.185 0.000 2.061 428 N HA -0.243 4.497 4.740 0.000 0.000 0.193 428 N C 1.392 177.077 175.510 0.291 0.000 1.030 428 N CA 1.846 55.050 53.050 0.256 0.000 0.856 428 N CB -0.564 38.163 38.487 0.399 0.000 1.023 428 N HN 0.700 nan 8.380 nan 0.000 0.424 429 W N 2.247 123.551 121.300 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 0.946 58.229 57.345 -0.103 0.000 1.260 429 W CB -0.017 29.162 29.460 -0.469 0.000 1.131 429 W HN -0.058 nan 8.180 nan 0.000 0.530 430 R N -0.410 120.107 120.500 0.028 0.000 2.316 430 R HA -0.026 4.314 4.340 0.000 0.000 0.202 430 R C 1.742 177.967 176.300 -0.125 0.000 1.029 430 R CA 1.502 57.540 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 -2.901 111.619 114.554 -0.056 0.000 3.361 431 T HA 0.436 4.786 4.350 0.000 0.000 0.241 431 T C 0.854 175.541 174.700 -0.021 0.000 0.998 431 T CA 0.993 63.066 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 0.615 123.465 122.820 0.049 0.000 3.522 432 A HA 0.598 4.918 4.320 0.000 0.000 0.113 432 A C 1.664 179.316 177.584 0.115 0.000 1.309 432 A CA 1.299 53.381 52.037 0.075 0.000 1.277 432 A CB -1.374 17.645 19.000 0.032 0.000 0.984 432 A HN 1.811 nan 8.150 nan 0.000 0.456 433 A N -1.170 121.696 122.820 0.076 0.000 5.264 433 A HA -0.050 4.270 4.320 0.000 0.000 0.342 433 A C 2.605 180.231 177.584 0.070 0.000 1.706 433 A CA 3.626 55.707 52.037 0.074 0.000 0.706 433 A CB -1.977 17.078 19.000 0.092 0.000 1.455 433 A HN 2.541 nan 8.150 nan 0.000 0.402 434 G N -2.985 105.864 108.800 0.081 0.000 2.622 434 G HA2 0.214 4.174 3.960 0.000 0.000 0.206 434 G HA3 0.214 4.174 3.960 0.000 0.000 0.206 434 G C 1.613 176.495 174.900 -0.031 0.000 1.458 434 G CA 1.835 46.950 45.100 0.026 0.000 0.919 434 G HN 1.344 nan 8.290 nan 0.000 0.508 435 S N -0.096 115.511 115.700 -0.155 0.000 2.404 435 S HA 0.062 4.532 4.470 0.000 0.000 0.223 435 S C 0.956 175.397 174.600 -0.264 0.000 1.040 435 S CA 0.428 58.438 58.200 -0.318 0.000 0.957 435 S CB -0.205 62.638 63.200 -0.595 0.000 0.826 435 S HN 0.427 nan 8.310 nan 0.000 0.491 436 Y N 2.134 122.507 120.300 0.122 0.000 2.826 436 Y HA 0.368 4.918 4.550 0.000 0.000 0.371 436 Y C 1.755 177.744 175.900 0.150 0.000 1.252 436 Y CA -0.533 57.680 58.100 0.189 0.000 1.813 436 Y CB -0.767 37.915 38.460 0.370 0.000 1.913 436 Y HN 0.083 nan 8.280 nan 0.000 0.447 437 T N -1.048 113.613 114.554 0.177 0.000 2.937 437 T HA -0.115 4.235 4.350 0.000 0.000 0.260 437 T C 1.054 175.823 174.700 0.114 0.000 1.051 437 T CA 2.008 64.181 62.100 0.122 0.000 1.141 437 T CB 0.082 68.990 68.868 0.067 0.000 0.879 437 T HN 0.533 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 0.008 4.648 4.640 0.000 0.000 0.211 438 D C 0.907 177.294 176.300 0.146 0.000 0.977 438 D CA 0.604 54.668 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 2.324 121.156 118.700 0.220 0.000 3.254 439 N HA 0.027 4.767 4.740 0.000 0.000 0.308 439 N C -0.334 175.421 175.510 0.409 0.000 1.281 439 N CA -0.020 53.210 53.050 0.300 0.000 1.212 439 N CB -0.481 38.203 38.487 0.328 0.000 1.478 439 N HN 0.464 nan 8.380 nan 0.000 0.548 440 N N -0.222 118.588 118.700 0.184 0.000 2.434 440 N HA 0.117 4.857 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 -0.414 52.596 53.050 -0.068 0.000 0.972 440 N CB 0.845 39.294 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 -0.948 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 3.381 121.805 118.700 -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 53.109 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 -2.650 117.575 120.570 -0.574 0.000 3.206 443 I HA 0.613 4.783 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 -1.011 60.016 61.300 -0.454 0.000 0.985 443 I CB 2.046 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 2.005 117.546 115.700 -0.265 0.000 2.488 444 S HA 0.316 4.786 4.470 0.000 0.000 0.151 444 S C -0.845 173.684 174.600 -0.119 0.000 1.401 444 S CA -0.371 57.717 58.200 -0.187 0.000 1.221 444 S CB 0.226 63.341 63.200 -0.141 0.000 1.407 444 S HN 0.832 nan 8.310 nan 0.000 0.406 445 S N 1.515 117.152 115.700 -0.105 0.000 2.565 445 S HA 0.468 4.938 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 2.268 116.833 114.554 0.018 0.000 3.072 446 T HA 0.028 4.378 4.350 0.000 0.000 0.266 446 T C 0.827 175.379 174.700 -0.247 0.000 1.127 446 T CA 0.886 62.913 62.100 -0.121 0.000 1.107 446 T CB -0.471 68.287 68.868 -0.184 0.000 0.910 446 T HN 0.722 nan 8.240 nan 0.000 0.513 447 Y N 1.336 121.591 120.300 -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 38.430 38.460 -0.112 0.000 1.084 447 Y HN 0.319 nan 8.280 nan 0.000 0.530 448 A N 1.167 124.019 122.820 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 -0.106 51.953 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 3.764 126.614 122.820 0.050 0.000 2.311 449 A HA 0.623 4.943 4.320 0.000 0.000 0.306 449 A C -0.061 177.563 177.584 0.066 0.000 1.189 449 A CA -0.461 51.597 52.037 0.035 0.000 0.791 449 A CB 0.354 19.360 19.000 0.009 0.000 1.172 449 A HN 1.031 nan 8.150 nan 0.000 0.481 450 I N 0.755 121.379 120.570 0.090 0.000 3.210 450 I HA 0.662 4.832 4.170 0.000 0.000 0.316 450 I C -1.006 175.115 176.117 0.007 0.000 1.067 450 I CA -0.540 60.809 61.300 0.081 0.000 1.047 450 I CB 1.978 40.095 38.000 0.195 0.000 1.352 450 I HN 0.709 nan 8.210 nan 0.000 0.565 451 D N 1.311 121.683 120.400 -0.046 0.000 2.738 451 D HA 0.436 5.076 4.640 0.000 0.000 0.218 451 D C -0.115 176.054 176.300 -0.218 0.000 1.345 451 D CA -0.147 53.783 54.000 -0.118 0.000 0.943 451 D CB 1.689 42.409 40.800 -0.134 0.000 1.514 451 D HN 0.620 nan 8.370 nan 0.000 0.585 452 G N 3.041 111.732 108.800 -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 45.045 45.100 -0.122 0.000 0.789 452 G HN 0.564 nan 8.290 nan 0.000 0.546 453 N N -1.882 116.720 118.700 -0.162 0.000 3.550 453 N HA 0.511 5.251 4.740 0.000 0.000 0.357 453 N C -1.566 173.781 175.510 -0.273 0.000 1.585 453 N CA -0.862 52.090 53.050 -0.163 0.000 0.651 453 N CB 0.970 39.442 38.487 -0.025 0.000 2.273 453 N HN 0.005 nan 8.380 nan 0.000 0.631 454 Y N -0.045 120.274 120.300 0.033 0.000 2.441 454 Y HA 0.286 4.836 4.550 0.000 0.000 0.334 454 Y C -0.667 175.475 175.900 0.403 0.000 1.061 454 Y CA -1.061 57.107 58.100 0.113 0.000 1.032 454 Y CB 2.335 40.784 38.460 -0.017 0.000 1.266 454 Y HN 0.387 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 -1.790 175.084 176.600 0.458 0.000 1.000 455 K CA -0.441 56.135 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 3.088 123.335 120.300 -0.088 0.000 2.587 456 Y HA 0.179 4.729 4.550 0.000 0.000 0.328 456 Y C -0.189 175.547 175.900 -0.273 0.000 0.980 456 Y CA -0.315 57.417 58.100 -0.613 0.000 1.272 456 Y CB 0.919 38.613 38.460 -1.276 0.000 1.094 456 Y HN 0.707 nan 8.280 nan 0.000 0.503 457 Q N 3.219 122.798 119.800 -0.369 0.000 2.166 457 Q HA 0.328 4.668 4.340 0.000 0.000 0.226 457 Q C -1.613 174.227 176.000 -0.266 0.000 0.989 457 Q CA -0.986 54.702 55.803 -0.192 0.000 0.966 457 Q CB 1.463 30.167 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 -1.208 174.624 175.900 -0.114 0.000 1.011 458 Y CA -0.908 57.079 58.100 -0.188 0.000 1.093 458 Y CB 1.627 40.010 38.460 -0.129 0.000 1.201 458 Y HN 0.529 nan 8.280 nan 0.000 0.455 459 D N 6.398 126.289 120.400 -0.848 0.000 2.499 459 D HA 0.075 4.715 4.640 0.000 0.000 0.225 459 D C 0.747 176.550 176.300 -0.828 0.000 1.124 459 D CA -0.342 53.308 54.000 -0.583 0.000 0.938 459 D CB 0.738 41.337 40.800 -0.335 0.000 1.014 459 D HN 0.837 nan 8.370 nan 0.000 0.517 460 K N 2.398 122.416 120.400 -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 -0.409 0.000 0.936 460 K CB -0.153 32.237 32.500 -0.182 0.000 0.747 460 K HN 0.352 nan 8.250 nan 0.000 0.467 461 Y N 1.631 121.784 120.300 -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 0.983 58.957 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 -0.124 0.000 1.073 462 N CA 1.527 54.524 53.050 -0.089 0.000 0.911 462 N CB -0.329 38.098 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 -0.191 0.000 1.114 463 D CA 0.302 54.166 54.000 -0.226 0.000 0.695 463 D CB -1.079 39.692 40.800 -0.049 0.000 1.078 463 D HN -0.049 nan 8.370 nan 0.000 0.434 464 V N 0.143 119.864 119.914 -0.322 0.000 3.049 464 V HA 0.543 4.663 4.120 0.000 0.000 0.309 464 V C 0.296 176.235 176.094 -0.260 0.000 1.148 464 V CA -1.294 60.893 62.300 -0.188 0.000 0.990 464 V CB 2.166 33.912 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 0.531 5.271 4.740 0.000 0.000 0.277 465 N C -0.388 174.800 175.510 -0.536 0.000 1.126 465 N CA -0.219 52.600 53.050 -0.386 0.000 0.978 465 N CB 1.432 39.745 38.487 -0.290 0.000 1.106 465 N HN 0.740 nan 8.380 nan 0.000 0.461 466 R N 1.496 121.526 120.500 -0.783 0.000 2.626 466 R HA 0.271 4.611 4.340 0.000 0.000 0.274 466 R C -1.499 174.509 176.300 -0.486 0.000 1.031 466 R CA -0.672 55.153 56.100 -0.458 0.000 0.898 466 R CB 1.144 31.305 30.300 -0.233 0.000 1.222 466 R HN 0.466 nan 8.270 nan 0.000 0.455 467 W N 4.231 125.480 121.300 -0.085 0.000 2.322 467 W HA 0.384 5.044 4.660 0.000 0.000 0.307 467 W C 0.119 176.602 176.519 -0.060 0.000 1.220 467 W CA -0.278 57.071 57.345 0.007 0.000 1.210 467 W CB 1.622 31.110 29.460 0.047 0.000 1.223 467 W HN 0.310 nan 8.180 nan 0.000 0.511 468 V N 2.027 122.092 119.914 0.251 0.000 2.876 468 V HA 0.641 4.761 4.120 0.000 0.000 0.312 468 V C -2.438 173.831 176.094 0.292 0.000 1.085 468 V CA -3.508 58.881 62.300 0.149 0.000 0.945 468 V CB 1.771 33.660 31.823 0.110 0.000 1.017 468 V HN 0.321 nan 8.190 nan 0.000 0.428 469 P HA 0.028 nan 4.420 nan 0.000 0.264 469 P C 0.351 177.851 177.300 0.334 0.000 1.193 469 P CA 0.089 63.575 63.100 0.644 0.000 0.763 469 P CB 1.175 33.108 31.700 0.389 0.000 0.810 470 L N 4.710 126.056 121.223 0.205 0.000 2.240 470 L HA -0.026 4.314 4.340 0.000 0.000 0.211 470 L C 2.447 179.349 176.870 0.054 0.000 1.106 470 L CA 1.722 56.624 54.840 0.104 0.000 0.793 470 L CB -1.705 40.376 42.059 0.036 0.000 0.927 470 L HN 0.438 nan 8.230 nan 0.000 0.446 471 A N 0.047 122.875 122.820 0.013 0.000 1.884 471 A HA -0.291 4.029 4.320 0.000 0.000 0.219 471 A C 2.514 180.135 177.584 0.061 0.000 1.197 471 A CA 2.395 54.440 52.037 0.014 0.000 0.637 471 A CB -1.307 17.692 19.000 -0.000 0.000 0.827 471 A HN 0.541 nan 8.150 nan 0.000 0.450 472 A N -0.668 122.208 122.820 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 2.428 54.542 52.037 0.129 0.000 0.649 472 A CB -0.664 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 -0.031 120.458 120.400 0.148 0.000 2.106 473 D HA -0.108 4.532 4.640 0.000 0.000 0.203 473 D C 2.063 178.309 176.300 -0.092 0.000 0.977 473 D CA 1.515 55.588 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 -0.607 119.916 120.570 -0.077 0.000 2.399 474 I HA -0.241 3.929 4.170 0.000 0.000 0.254 474 I C 2.242 178.288 176.117 -0.119 0.000 1.146 474 I CA 1.655 62.873 61.300 -0.137 0.000 1.412 474 I CB -0.448 37.513 38.000 -0.065 0.000 1.076 474 I HN -0.096 nan 8.210 nan 0.000 0.432 475 A N 1.918 124.741 122.820 0.005 0.000 1.902 475 A HA -0.033 4.287 4.320 0.000 0.000 0.217 475 A C 2.432 180.096 177.584 0.133 0.000 1.181 475 A CA 1.827 53.928 52.037 0.106 0.000 0.623 475 A CB -1.580 17.530 19.000 0.184 0.000 0.818 475 A HN 0.563 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 0.349 121.132 121.223 -0.733 0.000 2.456 477 L HA 0.089 4.429 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 -0.592 0.000 0.825 477 L CB -0.321 41.417 42.059 -0.534 0.000 0.937 477 L HN 0.258 nan 8.230 nan 0.000 0.450 478 C N -2.169 117.047 119.300 -0.141 0.000 2.541 478 C HA 0.204 4.664 4.460 0.000 0.000 0.284 478 C C 2.853 177.832 174.990 -0.018 0.000 1.341 478 C CA 0.184 59.172 59.018 -0.050 0.000 1.732 478 C CB -0.973 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 0.908 123.727 122.820 -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 53.655 52.037 0.023 0.000 0.649 479 A CB -0.371 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 -0.176 120.313 120.500 -0.017 0.000 1.633 480 R HA 0.045 4.385 4.340 0.000 0.000 0.129 480 R C 0.441 176.741 176.300 -0.001 0.000 0.840 480 R CA 0.843 56.944 56.100 0.002 0.000 1.694 480 R CB -1.589 28.723 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 0.481 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 1.682 122.082 120.400 0.000 0.000 3.343 482 D HA -0.187 4.453 4.640 0.000 0.000 0.231 482 D C 0.309 176.613 176.300 0.007 0.000 1.749 482 D CA 1.382 55.384 54.000 0.002 0.000 1.081 482 D CB -0.487 40.312 40.800 -0.002 0.000 0.753 482 D HN 0.774 nan 8.370 nan 0.000 0.889 483 N N -0.519 118.186 118.700 0.009 0.000 2.483 483 N HA 0.589 5.329 4.740 0.000 0.000 0.285 483 N C -0.243 175.278 175.510 0.018 0.000 1.210 483 N CA -0.520 52.540 53.050 0.016 0.000 0.931 483 N CB 1.121 39.620 38.487 0.020 0.000 1.220 483 N HN 0.435 nan 8.380 nan 0.000 0.542 497 G N 1.902 110.703 108.800 0.002 0.000 3.313 497 G HA2 -0.134 3.826 3.960 0.000 0.000 0.659 497 G HA3 -0.134 3.826 3.960 0.000 0.000 0.659 497 G C -0.746 174.173 174.900 0.031 0.000 1.286 497 G CA -1.015 44.095 45.100 0.016 0.000 1.077 497 G HN 0.039 nan 8.290 nan 0.000 0.551 498 Q N 0.479 120.302 119.800 0.039 0.000 2.394 498 Q HA 0.295 4.635 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 1.635 122.264 120.570 0.098 0.000 2.677 499 I HA 0.094 4.264 4.170 0.000 0.000 0.305 499 I C 0.673 176.878 176.117 0.146 0.000 0.988 499 I CA -0.362 61.036 61.300 0.164 0.000 1.260 499 I CB 0.215 38.302 38.000 0.144 0.000 1.410 499 I HN 0.742 nan 8.210 nan 0.000 0.523 500 L N 2.721 124.049 121.223 0.174 0.000 1.982 500 L HA -0.116 4.224 4.340 0.000 0.000 0.206 500 L C 1.333 178.230 176.870 0.045 0.000 1.078 500 L CA 1.703 56.578 54.840 0.059 0.000 0.749 500 L CB -0.717 41.307 42.059 -0.057 0.000 0.894 500 L HN 0.678 nan 8.230 nan 0.000 0.436 501 N N -1.149 117.587 118.700 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 52.928 53.050 0.046 0.000 0.856 501 N CB 0.039 38.554 38.487 0.048 0.000 1.020 501 N HN -0.051 nan 8.380 nan 0.000 0.509 502 V N 1.734 121.693 119.914 0.075 0.000 3.178 502 V HA -0.005 4.115 4.120 0.000 0.000 0.306 502 V C 1.488 177.621 176.094 0.065 0.000 1.107 502 V CA 0.482 62.831 62.300 0.081 0.000 1.195 502 V CB 0.644 32.526 31.823 0.098 0.000 0.993 502 V HN 0.465 nan 8.190 nan 0.000 0.493 503 I N -0.890 119.729 120.570 0.080 0.000 4.453 503 I HA 0.555 4.725 4.170 0.000 0.000 0.342 503 I C -0.121 176.048 176.117 0.086 0.000 1.341 503 I CA -0.169 61.178 61.300 0.079 0.000 1.217 503 I CB 0.191 38.245 38.000 0.090 0.000 1.545 503 I HN 0.620 nan 8.210 nan 0.000 0.557 504 K N 1.700 122.154 120.400 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 1.452 33.884 32.500 -0.114 0.000 1.374 504 K HN 0.260 nan 8.250 nan 0.000 0.400 505 L N 2.748 124.098 121.223 0.212 0.000 2.341 505 L HA 0.561 4.901 4.340 0.000 0.000 0.267 505 L C 1.374 178.468 176.870 0.373 0.000 1.009 505 L CA -0.586 54.450 54.840 0.328 0.000 0.819 505 L CB 1.764 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 2.999 126.037 122.820 0.364 0.000 1.948 506 A HA -0.048 4.272 4.320 0.000 0.000 0.220 506 A C 0.784 178.401 177.584 0.056 0.000 1.177 506 A CA 1.478 53.562 52.037 0.079 0.000 0.636 506 A CB -0.486 18.426 19.000 -0.147 0.000 0.815 506 A HN 0.628 nan 8.150 nan 0.000 0.449 507 I N -4.721 115.887 120.570 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 2.678 122.901 120.200 0.039 0.000 2.343 508 E HA 0.268 4.618 4.350 0.000 0.000 0.286 508 E C -0.518 176.097 176.600 0.025 0.000 0.915 508 E CA -0.165 56.257 56.400 0.037 0.000 0.784 508 E CB 2.632 32.360 29.700 0.047 0.000 1.251 508 E HN 0.888 nan 8.360 nan 0.000 0.407 509 T N -1.070 113.496 114.554 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