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 1fnh_1_A DATA FIRST_RESID 3 DATA SEQUENCE PAPTDLKFTQ VTPTSLSAQW TPPNVQLTGY RVRVTPKEKT GPMKEINLAP DATA SEQUENCE DSSSVVVSGL MVATKYEVSV YALKDTLTSR PAQGVVTTLE NVSPPRRARV DATA SEQUENCE TDATETTITI SWRTKTETIT GFQVDAVPAN GQTPIQRTIK PDVRSYTITG DATA SEQUENCE LQPGTDYKIY LYTLNDNARS SPVVIDASTA IDAPSNLRFL ATTPNSLLVS DATA SEQUENCE WQPPRARITG YIIKYEKPGS PPREVVPRPR PGVTEATITG LEPGTEYTIY DATA SEQUENCE VIALKNNQKS EPLIGRKKT 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.295 177.300 -0.008 0.000 1.155 3 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 3 P CB 0.000 31.701 31.700 0.003 0.000 0.726 4 A N 3.150 125.963 122.820 -0.013 0.000 2.313 4 A HA 0.705 5.025 4.320 0.000 0.000 0.261 4 A C -2.319 175.241 177.584 -0.041 0.000 1.090 4 A CA -1.018 50.998 52.037 -0.035 0.000 0.807 4 A CB -0.432 18.539 19.000 -0.049 0.000 1.055 4 A HN 0.363 nan 8.150 nan 0.000 0.492 5 P HA 0.374 nan 4.420 nan 0.000 0.274 5 P C -0.070 177.194 177.300 -0.060 0.000 1.246 5 P CA -0.022 63.014 63.100 -0.106 0.000 0.795 5 P CB 0.896 32.314 31.700 -0.470 0.000 1.006 6 T N -3.438 111.135 114.554 0.030 0.000 2.858 6 T HA 0.430 4.780 4.350 0.000 0.000 0.285 6 T C -0.584 174.159 174.700 0.073 0.000 1.052 6 T CA -0.742 61.378 62.100 0.033 0.000 1.009 6 T CB 0.446 69.336 68.868 0.037 0.000 1.241 6 T HN 0.331 nan 8.240 nan 0.000 0.542 7 D N 0.030 120.459 120.400 0.048 0.000 2.689 7 D HA -0.119 4.521 4.640 0.000 0.000 0.237 7 D C -0.413 175.925 176.300 0.064 0.000 1.148 7 D CA 0.290 54.320 54.000 0.051 0.000 0.656 7 D CB -1.051 39.779 40.800 0.051 0.000 1.050 7 D HN 0.586 nan 8.370 nan 0.000 0.426 8 L N 0.757 122.007 121.223 0.044 0.000 2.410 8 L HA 0.277 4.617 4.340 0.000 0.000 0.273 8 L C 0.475 177.335 176.870 -0.017 0.000 1.152 8 L CA 0.486 55.339 54.840 0.022 0.000 0.855 8 L CB 0.490 42.519 42.059 -0.049 0.000 1.129 8 L HN 0.212 nan 8.230 nan 0.000 0.463 9 K N 3.482 123.830 120.400 -0.087 0.000 2.525 9 K HA 0.465 4.785 4.320 0.000 0.000 0.254 9 K C -1.571 174.920 176.600 -0.181 0.000 0.934 9 K CA -0.512 55.741 56.287 -0.057 0.000 0.802 9 K CB 0.866 33.366 32.500 -0.000 0.000 1.295 9 K HN 0.233 nan 8.250 nan 0.000 0.433 10 F N 2.708 122.670 119.950 0.020 0.000 2.421 10 F HA 0.165 4.692 4.527 0.000 0.000 0.358 10 F C 1.652 177.448 175.800 -0.006 0.000 1.115 10 F CA -0.083 57.922 58.000 0.009 0.000 1.160 10 F CB 1.586 40.592 39.000 0.010 0.000 1.123 10 F HN 0.858 nan 8.300 nan 0.000 0.508 11 T N -0.755 113.844 114.554 0.075 0.000 2.852 11 T HA -0.046 4.304 4.350 0.000 0.000 0.256 11 T C 0.516 175.247 174.700 0.052 0.000 1.038 11 T CA 0.430 62.551 62.100 0.035 0.000 1.141 11 T CB 0.120 68.973 68.868 -0.025 0.000 0.869 11 T HN 0.517 nan 8.240 nan 0.000 0.439 12 Q N 0.509 120.348 119.800 0.065 0.000 2.289 12 Q HA 0.531 4.871 4.340 0.000 0.000 0.270 12 Q C -2.375 173.665 176.000 0.066 0.000 1.038 12 Q CA -0.642 55.190 55.803 0.048 0.000 0.812 12 Q CB 2.793 31.541 28.738 0.015 0.000 1.300 12 Q HN 0.240 nan 8.270 nan 0.000 0.427 13 V N 3.424 123.364 119.914 0.045 0.000 2.444 13 V HA 0.483 4.603 4.120 0.000 0.000 0.294 13 V C 0.425 176.525 176.094 0.010 0.000 1.022 13 V CA -0.306 62.011 62.300 0.028 0.000 0.850 13 V CB 1.327 33.154 31.823 0.006 0.000 0.992 13 V HN 0.967 nan 8.190 nan 0.000 0.426 14 T N 2.666 117.223 114.554 0.004 0.000 2.819 14 T HA 0.562 4.912 4.350 0.000 0.000 0.271 14 T C -2.368 172.334 174.700 0.004 0.000 0.986 14 T CA -2.039 60.060 62.100 -0.002 0.000 0.989 14 T CB 2.182 71.044 68.868 -0.010 0.000 1.396 14 T HN 0.338 nan 8.240 nan 0.000 0.597 15 P HA 0.201 nan 4.420 nan 0.000 0.245 15 P C 0.895 178.209 177.300 0.023 0.000 1.203 15 P CA 0.460 63.569 63.100 0.015 0.000 0.792 15 P CB 0.171 31.876 31.700 0.008 0.000 0.997 16 T N -5.740 108.817 114.554 0.005 0.000 3.016 16 T HA 0.278 4.628 4.350 0.000 0.000 0.271 16 T C 0.537 175.219 174.700 -0.029 0.000 0.968 16 T CA -0.137 61.963 62.100 -0.001 0.000 0.891 16 T CB -0.147 68.717 68.868 -0.006 0.000 1.149 16 T HN 0.075 nan 8.240 nan 0.000 0.524 17 S N 1.349 117.030 115.700 -0.031 0.000 2.638 17 S HA 0.842 5.312 4.470 0.000 0.000 0.274 17 S C -1.751 172.833 174.600 -0.027 0.000 1.157 17 S CA -1.104 57.068 58.200 -0.047 0.000 0.826 17 S CB 2.069 65.250 63.200 -0.032 0.000 1.139 17 S HN 0.760 nan 8.310 nan 0.000 0.474 18 L N -1.617 119.599 121.223 -0.012 0.000 2.472 18 L HA 0.972 5.312 4.340 0.000 0.000 0.260 18 L C -0.682 176.238 176.870 0.082 0.000 0.963 18 L CA -0.546 54.333 54.840 0.065 0.000 0.829 18 L CB 1.710 43.829 42.059 0.100 0.000 1.348 18 L HN 0.853 nan 8.230 nan 0.000 0.408 19 S N 1.569 117.336 115.700 0.111 0.000 2.536 19 S HA 1.004 5.474 4.470 0.000 0.000 0.287 19 S C -0.935 173.660 174.600 -0.007 0.000 1.101 19 S CA 0.265 58.485 58.200 0.033 0.000 0.950 19 S CB 1.662 64.860 63.200 -0.004 0.000 1.056 19 S HN 1.684 nan 8.310 nan 0.000 0.481 20 A N 3.226 125.974 122.820 -0.120 0.000 2.574 20 A HA 0.743 5.063 4.320 0.000 0.000 0.297 20 A C -1.020 176.396 177.584 -0.280 0.000 1.062 20 A CA -0.711 51.178 52.037 -0.247 0.000 0.686 20 A CB 1.530 20.212 19.000 -0.531 0.000 1.285 20 A HN 0.785 nan 8.150 nan 0.000 0.403 21 Q N 0.338 119.950 119.800 -0.313 0.000 2.576 21 Q HA 0.794 5.134 4.340 0.000 0.000 0.249 21 Q C -0.977 174.766 176.000 -0.429 0.000 1.041 21 Q CA -0.697 54.786 55.803 -0.533 0.000 0.928 21 Q CB 2.028 30.561 28.738 -0.340 0.000 1.302 21 Q HN 0.882 nan 8.270 nan 0.000 0.504 22 W N -1.811 119.394 121.300 -0.158 0.000 3.062 22 W HA 0.237 4.897 4.660 0.000 0.000 0.374 22 W C -1.764 174.699 176.519 -0.093 0.000 0.926 22 W CA -0.767 56.497 57.345 -0.135 0.000 0.993 22 W CB 0.077 29.435 29.460 -0.169 0.000 1.487 22 W HN 0.560 nan 8.180 nan 0.000 0.544 23 T N 0.704 115.492 114.554 0.391 0.000 2.792 23 T HA 0.499 4.849 4.350 0.000 0.000 0.280 23 T C -2.761 172.172 174.700 0.389 0.000 0.990 23 T CA -1.732 60.537 62.100 0.282 0.000 0.960 23 T CB 1.913 70.863 68.868 0.136 0.000 0.939 23 T HN -0.098 nan 8.240 nan 0.000 0.439 24 P HA 0.225 nan 4.420 nan 0.000 0.271 24 P C -2.274 175.154 177.300 0.213 0.000 1.216 24 P CA -1.200 62.150 63.100 0.417 0.000 0.771 24 P CB -0.287 31.680 31.700 0.446 0.000 0.864 25 P HA 0.072 nan 4.420 nan 0.000 0.276 25 P C -0.575 176.762 177.300 0.062 0.000 1.253 25 P CA -0.340 62.807 63.100 0.078 0.000 0.766 25 P CB 0.080 31.806 31.700 0.043 0.000 0.845 26 N N 3.264 121.995 118.700 0.052 0.000 2.309 26 N HA 0.071 4.811 4.740 0.000 0.000 0.293 26 N C -0.115 175.409 175.510 0.022 0.000 1.327 26 N CA 0.422 53.496 53.050 0.039 0.000 1.054 26 N CB -0.711 37.794 38.487 0.030 0.000 1.474 26 N HN 0.142 nan 8.380 nan 0.000 0.486 27 V N -0.411 119.513 119.914 0.018 0.000 3.130 27 V HA 0.287 4.407 4.120 0.000 0.000 0.308 27 V C -0.010 176.077 176.094 -0.012 0.000 1.572 27 V CA -1.111 61.188 62.300 -0.002 0.000 1.012 27 V CB 0.955 32.769 31.823 -0.015 0.000 1.052 27 V HN 0.459 nan 8.190 nan 0.000 0.478 28 Q N 0.458 120.242 119.800 -0.026 0.000 2.417 28 Q HA 0.517 4.857 4.340 0.000 0.000 0.241 28 Q C -1.633 174.330 176.000 -0.061 0.000 1.008 28 Q CA -0.253 55.530 55.803 -0.033 0.000 0.901 28 Q CB 0.978 29.696 28.738 -0.034 0.000 1.259 28 Q HN 0.489 nan 8.270 nan 0.000 0.489 29 L N 0.313 121.501 121.223 -0.059 0.000 2.442 29 L HA 0.344 4.684 4.340 0.000 0.000 0.261 29 L C 0.423 177.245 176.870 -0.079 0.000 1.000 29 L CA -0.318 54.466 54.840 -0.094 0.000 0.882 29 L CB 1.240 43.271 42.059 -0.047 0.000 1.207 29 L HN 0.424 nan 8.230 nan 0.000 0.443 30 T N 0.841 115.331 114.554 -0.107 0.000 3.067 30 T HA 0.554 4.904 4.350 0.000 0.000 0.257 30 T C 0.880 175.540 174.700 -0.066 0.000 1.105 30 T CA 0.794 62.851 62.100 -0.071 0.000 1.104 30 T CB 0.120 68.946 68.868 -0.071 0.000 0.925 30 T HN 1.030 nan 8.240 nan 0.000 0.498 31 G N -0.169 108.554 108.800 -0.128 0.000 2.331 31 G HA2 0.143 4.103 3.960 0.000 0.000 0.402 31 G HA3 0.143 4.103 3.960 0.000 0.000 0.402 31 G C -1.915 172.871 174.900 -0.189 0.000 1.275 31 G CA -1.129 43.929 45.100 -0.069 0.000 1.003 31 G HN 0.182 nan 8.290 nan 0.000 0.500 32 Y N -0.533 119.804 120.300 0.060 0.000 2.602 32 Y HA 0.847 5.397 4.550 0.000 0.000 0.342 32 Y C 0.645 176.582 175.900 0.061 0.000 1.029 32 Y CA -0.811 57.319 58.100 0.050 0.000 1.080 32 Y CB 2.330 40.825 38.460 0.058 0.000 1.284 32 Y HN 0.718 nan 8.280 nan 0.000 0.485 33 R N 0.685 121.355 120.500 0.283 0.000 2.670 33 R HA 0.868 5.208 4.340 0.000 0.000 0.289 33 R C -2.204 174.252 176.300 0.260 0.000 0.965 33 R CA -0.711 55.520 56.100 0.218 0.000 0.899 33 R CB 1.689 32.073 30.300 0.139 0.000 1.173 33 R HN 0.542 nan 8.270 nan 0.000 0.456 34 V N 4.813 124.842 119.914 0.191 0.000 2.569 34 V HA 0.500 4.620 4.120 0.000 0.000 0.301 34 V C -0.820 175.354 176.094 0.133 0.000 1.044 34 V CA -0.839 61.544 62.300 0.137 0.000 0.874 34 V CB 1.826 33.700 31.823 0.086 0.000 1.002 34 V HN 0.836 nan 8.190 nan 0.000 0.424 35 R N 3.399 123.983 120.500 0.140 0.000 2.854 35 R HA 0.968 5.308 4.340 0.000 0.000 0.271 35 R C -1.693 174.666 176.300 0.099 0.000 0.996 35 R CA -1.026 55.152 56.100 0.129 0.000 0.961 35 R CB 2.434 32.843 30.300 0.181 0.000 1.182 35 R HN 0.320 nan 8.270 nan 0.000 0.479 36 V N 1.082 121.056 119.914 0.100 0.000 2.577 36 V HA 0.346 4.466 4.120 0.000 0.000 0.294 36 V C -0.993 175.220 176.094 0.198 0.000 1.052 36 V CA -0.668 61.701 62.300 0.116 0.000 0.891 36 V CB 1.966 33.781 31.823 -0.014 0.000 1.017 36 V HN 0.950 nan 8.190 nan 0.000 0.436 37 T N 5.641 120.337 114.554 0.238 0.000 2.863 37 T HA 0.534 4.884 4.350 0.000 0.000 0.285 37 T C -2.918 171.893 174.700 0.185 0.000 1.009 37 T CA -1.912 60.311 62.100 0.205 0.000 0.989 37 T CB 2.272 71.211 68.868 0.118 0.000 1.004 37 T HN 0.278 nan 8.240 nan 0.000 0.455 38 P HA 0.147 nan 4.420 nan 0.000 0.266 38 P C 0.588 177.830 177.300 -0.097 0.000 1.215 38 P CA -0.106 62.873 63.100 -0.201 0.000 0.763 38 P CB 0.701 32.276 31.700 -0.207 0.000 0.806 39 K N 3.405 123.740 120.400 -0.109 0.000 2.076 39 K HA -0.065 4.255 4.320 0.000 0.000 0.204 39 K C 0.657 177.219 176.600 -0.063 0.000 1.051 39 K CA 1.108 57.364 56.287 -0.052 0.000 0.949 39 K CB 0.304 32.782 32.500 -0.036 0.000 0.726 39 K HN 0.376 nan 8.250 nan 0.000 0.443 40 E N 0.798 120.940 120.200 -0.096 0.000 2.496 40 E HA 0.135 4.485 4.350 0.000 0.000 0.202 40 E C -0.223 176.328 176.600 -0.082 0.000 1.021 40 E CA 0.064 56.418 56.400 -0.077 0.000 1.015 40 E CB 0.966 30.621 29.700 -0.076 0.000 1.102 40 E HN 0.068 nan 8.360 nan 0.000 0.452 41 K N 0.247 120.593 120.400 -0.089 0.000 2.644 41 K HA 0.305 4.625 4.320 0.000 0.000 0.284 41 K C -0.915 175.649 176.600 -0.060 0.000 1.023 41 K CA -0.390 55.850 56.287 -0.078 0.000 0.809 41 K CB 1.210 33.648 32.500 -0.104 0.000 1.504 41 K HN 0.064 nan 8.250 nan 0.000 0.365 42 T N -0.898 113.628 114.554 -0.046 0.000 2.892 42 T HA 0.769 5.119 4.350 0.000 0.000 0.311 42 T C 0.154 174.845 174.700 -0.016 0.000 1.033 42 T CA -0.477 61.608 62.100 -0.024 0.000 0.991 42 T CB 1.347 70.207 68.868 -0.013 0.000 0.981 42 T HN 0.631 nan 8.240 nan 0.000 0.457 43 G N 3.045 111.843 108.800 -0.003 0.000 2.976 43 G HA2 0.733 4.693 3.960 0.000 0.000 0.276 43 G HA3 0.733 4.693 3.960 0.000 0.000 0.276 43 G C -2.286 172.642 174.900 0.047 0.000 1.207 43 G CA -1.070 44.042 45.100 0.020 0.000 0.803 43 G HN 0.593 nan 8.290 nan 0.000 0.572 44 P HA 0.206 nan 4.420 nan 0.000 0.226 44 P C 0.301 177.651 177.300 0.083 0.000 1.275 44 P CA 1.022 64.169 63.100 0.080 0.000 0.772 44 P CB 0.109 31.870 31.700 0.101 0.000 0.766 45 M N -4.428 115.229 119.600 0.095 0.000 6.001 45 M HA 0.083 4.563 4.480 0.000 0.000 0.704 45 M C -1.314 175.033 176.300 0.079 0.000 2.507 45 M CA 0.152 55.507 55.300 0.090 0.000 0.146 45 M CB -0.677 31.962 32.600 0.064 0.000 1.405 45 M HN -0.131 nan 8.290 nan 0.000 0.749 46 K N 1.874 122.319 120.400 0.075 0.000 2.477 46 K HA 0.016 4.336 4.320 0.000 0.000 0.275 46 K C -0.137 176.496 176.600 0.055 0.000 1.054 46 K CA 0.748 57.063 56.287 0.046 0.000 1.135 46 K CB 0.272 32.780 32.500 0.012 0.000 0.854 46 K HN 0.367 nan 8.250 nan 0.000 0.484 47 E N 4.574 124.805 120.200 0.052 0.000 2.283 47 E HA 0.216 4.566 4.350 0.000 0.000 0.258 47 E C -1.177 175.456 176.600 0.055 0.000 0.893 47 E CA -0.629 55.810 56.400 0.065 0.000 0.798 47 E CB 0.927 30.664 29.700 0.062 0.000 1.242 47 E HN 0.594 nan 8.360 nan 0.000 0.414 48 I N 1.221 121.829 120.570 0.063 0.000 2.545 48 I HA 0.528 4.698 4.170 0.000 0.000 0.292 48 I C -0.549 175.616 176.117 0.080 0.000 1.040 48 I CA -0.973 60.362 61.300 0.058 0.000 1.068 48 I CB 1.771 39.797 38.000 0.044 0.000 1.251 48 I HN 0.119 nan 8.210 nan 0.000 0.424 49 N N 4.538 123.283 118.700 0.074 0.000 2.445 49 N HA 0.702 5.442 4.740 0.000 0.000 0.264 49 N C -1.150 174.427 175.510 0.112 0.000 1.227 49 N CA -0.320 52.787 53.050 0.094 0.000 0.963 49 N CB 0.919 39.446 38.487 0.067 0.000 1.188 49 N HN 0.436 nan 8.380 nan 0.000 0.491 50 L N 0.443 121.762 121.223 0.160 0.000 2.465 50 L HA 0.618 4.958 4.340 0.000 0.000 0.257 50 L C -0.423 176.573 176.870 0.210 0.000 0.988 50 L CA -0.878 54.072 54.840 0.183 0.000 0.827 50 L CB 1.664 43.862 42.059 0.233 0.000 1.397 50 L HN 0.684 nan 8.230 nan 0.000 0.410 51 A N 2.877 125.799 122.820 0.170 0.000 2.475 51 A HA 0.419 4.739 4.320 0.000 0.000 0.239 51 A C -1.793 175.922 177.584 0.218 0.000 1.087 51 A CA -0.250 51.874 52.037 0.145 0.000 0.779 51 A CB -0.574 18.486 19.000 0.100 0.000 1.036 51 A HN 0.732 nan 8.150 nan 0.000 0.506 52 P HA -0.087 nan 4.420 nan 0.000 0.218 52 P C 0.124 177.535 177.300 0.184 0.000 1.149 52 P CA 1.458 64.609 63.100 0.086 0.000 0.817 52 P CB 0.012 31.728 31.700 0.026 0.000 0.785 53 D N -1.528 118.970 120.400 0.163 0.000 2.538 53 D HA 0.071 4.711 4.640 0.000 0.000 0.234 53 D C -0.185 176.204 176.300 0.148 0.000 1.191 53 D CA 0.009 54.097 54.000 0.146 0.000 0.828 53 D CB -0.571 40.272 40.800 0.072 0.000 0.981 53 D HN -0.017 nan 8.370 nan 0.000 0.490 54 S N -0.153 115.716 115.700 0.283 0.000 2.616 54 S HA 0.465 4.936 4.470 0.000 0.000 0.277 54 S C 0.821 175.297 174.600 -0.206 0.000 1.234 54 S CA -0.588 57.669 58.200 0.094 0.000 1.028 54 S CB 1.530 64.845 63.200 0.192 0.000 0.988 54 S HN 0.391 nan 8.310 nan 0.000 0.522 55 S N -0.854 114.346 115.700 -0.833 0.000 2.927 55 S HA 0.290 4.760 4.470 0.000 0.000 0.246 55 S C -0.128 173.435 174.600 -1.729 0.000 0.907 55 S CA -0.075 57.107 58.200 -1.695 0.000 1.326 55 S CB -0.313 62.470 63.200 -0.694 0.000 1.216 55 S HN 0.818 nan 8.310 nan 0.000 0.652 56 S N -0.113 114.910 115.700 -1.129 0.000 2.625 56 S HA 0.890 5.361 4.470 0.000 0.000 0.271 56 S C -1.260 173.142 174.600 -0.329 0.000 1.161 56 S CA -0.323 57.463 58.200 -0.690 0.000 0.820 56 S CB 1.667 64.615 63.200 -0.419 0.000 1.137 56 S HN 1.288 nan 8.310 nan 0.000 0.470 57 V N 0.153 119.957 119.914 -0.183 0.000 3.225 57 V HA 0.750 4.870 4.120 0.000 0.000 0.293 57 V C -2.017 174.046 176.094 -0.051 0.000 1.405 57 V CA -0.467 61.796 62.300 -0.062 0.000 1.038 57 V CB 1.996 33.839 31.823 0.033 0.000 1.123 57 V HN 1.158 nan 8.190 nan 0.000 0.447 58 V N 5.167 125.064 119.914 -0.028 0.000 2.462 58 V HA 0.448 4.568 4.120 0.000 0.000 0.288 58 V C -0.555 175.529 176.094 -0.016 0.000 1.020 58 V CA -0.511 61.776 62.300 -0.023 0.000 0.857 58 V CB 1.745 33.550 31.823 -0.031 0.000 1.013 58 V HN 0.667 nan 8.190 nan 0.000 0.431 59 V N 5.071 124.974 119.914 -0.017 0.000 2.333 59 V HA 0.546 4.666 4.120 0.000 0.000 0.274 59 V C 0.520 176.577 176.094 -0.062 0.000 1.028 59 V CA -0.073 62.205 62.300 -0.037 0.000 0.851 59 V CB 1.303 33.096 31.823 -0.049 0.000 1.000 59 V HN 0.976 nan 8.190 nan 0.000 0.456 60 S N 2.672 118.341 115.700 -0.052 0.000 2.759 60 S HA 0.845 5.315 4.470 0.000 0.000 0.310 60 S C 0.788 175.356 174.600 -0.053 0.000 1.123 60 S CA -0.236 57.932 58.200 -0.053 0.000 0.959 60 S CB 1.620 64.799 63.200 -0.035 0.000 1.172 60 S HN 1.951 nan 8.310 nan 0.000 0.539 61 G N -0.033 108.744 108.800 -0.039 0.000 2.272 61 G HA2 -0.176 3.784 3.960 0.000 0.000 0.280 61 G HA3 -0.176 3.784 3.960 0.000 0.000 0.280 61 G C -0.405 174.481 174.900 -0.022 0.000 1.067 61 G CA 0.345 45.431 45.100 -0.023 0.000 0.902 61 G HN 0.637 nan 8.290 nan 0.000 0.500 62 L N -1.318 119.882 121.223 -0.039 0.000 2.365 62 L HA 0.726 5.066 4.340 0.000 0.000 0.267 62 L C 1.124 178.060 176.870 0.109 0.000 1.033 62 L CA -1.382 53.447 54.840 -0.019 0.000 0.802 62 L CB 1.144 43.036 42.059 -0.277 0.000 1.267 62 L HN 0.229 nan 8.230 nan 0.000 0.457 63 M N 1.292 121.051 119.600 0.266 0.000 2.239 63 M HA 0.157 4.637 4.480 0.000 0.000 0.348 63 M C -0.201 176.199 176.300 0.166 0.000 1.239 63 M CA -0.223 55.189 55.300 0.187 0.000 1.114 63 M CB 0.988 33.684 32.600 0.159 0.000 1.641 63 M HN 0.369 nan 8.290 nan 0.000 0.453 64 V N 2.974 122.941 119.914 0.087 0.000 3.096 64 V HA 0.491 4.611 4.120 0.000 0.000 0.306 64 V C 0.764 176.890 176.094 0.053 0.000 1.088 64 V CA -0.783 61.556 62.300 0.065 0.000 1.129 64 V CB 0.079 31.924 31.823 0.037 0.000 1.014 64 V HN 1.248 nan 8.190 nan 0.000 0.486 65 A N 2.062 124.908 122.820 0.042 0.000 2.364 65 A HA -0.093 4.227 4.320 0.000 0.000 0.288 65 A C 0.519 178.099 177.584 -0.007 0.000 1.433 65 A CA 1.315 53.363 52.037 0.017 0.000 0.757 65 A CB -2.311 16.692 19.000 0.005 0.000 1.098 65 A HN 1.524 nan 8.150 nan 0.000 0.380 66 T N -0.214 114.342 114.554 0.004 0.000 2.900 66 T HA 0.549 4.899 4.350 0.000 0.000 0.295 66 T C -0.260 174.334 174.700 -0.177 0.000 1.044 66 T CA -0.484 61.532 62.100 -0.139 0.000 0.995 66 T CB 1.701 70.400 68.868 -0.282 0.000 1.072 66 T HN 0.676 nan 8.240 nan 0.000 0.473 67 K N 2.115 122.359 120.400 -0.260 0.000 2.285 67 K HA 0.435 4.755 4.320 0.000 0.000 0.286 67 K C -1.662 174.772 176.600 -0.278 0.000 1.072 67 K CA -0.229 55.953 56.287 -0.174 0.000 0.913 67 K CB 0.191 32.618 32.500 -0.121 0.000 1.067 67 K HN 0.521 nan 8.250 nan 0.000 0.479 68 Y N 1.846 122.119 120.300 -0.045 0.000 2.409 68 Y HA 0.225 4.775 4.550 0.000 0.000 0.343 68 Y C -0.101 175.786 175.900 -0.022 0.000 0.973 68 Y CA -0.890 57.196 58.100 -0.023 0.000 1.064 68 Y CB 1.823 40.278 38.460 -0.008 0.000 1.207 68 Y HN 0.634 nan 8.280 nan 0.000 0.452 69 E N 2.099 122.405 120.200 0.176 0.000 2.249 69 E HA 0.613 4.963 4.350 0.000 0.000 0.280 69 E C -1.763 174.924 176.600 0.145 0.000 1.016 69 E CA -0.555 55.913 56.400 0.113 0.000 0.830 69 E CB 1.061 30.807 29.700 0.077 0.000 1.081 69 E HN 0.427 nan 8.360 nan 0.000 0.395 70 V N 3.981 123.976 119.914 0.137 0.000 2.443 70 V HA 0.338 4.458 4.120 0.000 0.000 0.293 70 V C -0.713 175.406 176.094 0.041 0.000 1.021 70 V CA -0.725 61.660 62.300 0.143 0.000 0.848 70 V CB 1.727 33.739 31.823 0.316 0.000 0.998 70 V HN 0.721 nan 8.190 nan 0.000 0.424 71 S N 3.492 119.164 115.700 -0.047 0.000 2.503 71 S HA 0.734 5.204 4.470 0.000 0.000 0.301 71 S C -0.494 173.920 174.600 -0.309 0.000 1.087 71 S CA -0.627 57.412 58.200 -0.269 0.000 1.042 71 S CB 2.049 65.012 63.200 -0.394 0.000 1.043 71 S HN 0.442 nan 8.310 nan 0.000 0.489 72 V N 3.900 123.549 119.914 -0.442 0.000 2.357 72 V HA 0.343 4.463 4.120 0.000 0.000 0.281 72 V C -1.505 174.367 176.094 -0.370 0.000 1.015 72 V CA -0.639 61.438 62.300 -0.372 0.000 0.827 72 V CB 0.009 31.513 31.823 -0.532 0.000 1.018 72 V HN 0.824 nan 8.190 nan 0.000 0.432 73 Y N 2.329 122.593 120.300 -0.061 0.000 2.323 73 Y HA 0.700 5.250 4.550 0.000 0.000 0.331 73 Y C 0.674 176.627 175.900 0.088 0.000 1.092 73 Y CA -0.531 57.561 58.100 -0.015 0.000 1.150 73 Y CB 1.506 39.962 38.460 -0.007 0.000 1.200 73 Y HN 0.636 nan 8.280 nan 0.000 0.472 74 A N 4.940 127.865 122.820 0.174 0.000 2.274 74 A HA 0.718 5.038 4.320 0.000 0.000 0.309 74 A C -0.855 176.652 177.584 -0.129 0.000 1.226 74 A CA -0.601 51.378 52.037 -0.098 0.000 0.853 74 A CB 0.074 18.984 19.000 -0.150 0.000 1.146 74 A HN 0.809 nan 8.150 nan 0.000 0.518 75 L N 1.584 122.677 121.223 -0.215 0.000 2.334 75 L HA 0.681 5.021 4.340 0.000 0.000 0.272 75 L C 0.325 177.109 176.870 -0.143 0.000 1.020 75 L CA -0.631 54.133 54.840 -0.127 0.000 0.812 75 L CB 1.787 43.798 42.059 -0.079 0.000 1.264 75 L HN 0.785 nan 8.230 nan 0.000 0.439 76 K N 2.227 122.572 120.400 -0.092 0.000 2.897 76 K HA 0.135 4.455 4.320 0.000 0.000 0.243 76 K C -1.682 174.886 176.600 -0.053 0.000 1.189 76 K CA -0.442 55.799 56.287 -0.076 0.000 1.032 76 K CB 0.423 32.879 32.500 -0.073 0.000 1.302 76 K HN 0.660 nan 8.250 nan 0.000 0.568 77 D N 3.435 123.807 120.400 -0.047 0.000 4.288 77 D HA -0.182 4.458 4.640 0.000 0.000 0.234 77 D C 0.569 176.847 176.300 -0.036 0.000 1.054 77 D CA 1.954 55.932 54.000 -0.036 0.000 1.227 77 D CB -0.792 39.990 40.800 -0.030 0.000 0.788 77 D HN 1.001 nan 8.370 nan 0.000 0.393 78 T N -2.164 112.367 114.554 -0.037 0.000 9.171 78 T HA -0.342 4.008 4.350 0.000 0.000 0.403 78 T C 0.701 175.375 174.700 -0.044 0.000 1.560 78 T CA 1.558 63.635 62.100 -0.039 0.000 2.507 78 T CB -1.063 67.786 68.868 -0.031 0.000 2.939 78 T HN 0.566 nan 8.240 nan 0.000 1.240 79 L N 1.591 122.788 121.223 -0.043 0.000 2.325 79 L HA 0.575 4.915 4.340 0.000 0.000 0.279 79 L C 0.289 177.129 176.870 -0.050 0.000 1.054 79 L CA -0.500 54.315 54.840 -0.042 0.000 0.804 79 L CB 1.724 43.762 42.059 -0.035 0.000 1.200 79 L HN 0.276 nan 8.230 nan 0.000 0.436 80 T N 0.990 115.516 114.554 -0.047 0.000 2.908 80 T HA 0.471 4.821 4.350 0.000 0.000 0.290 80 T C -0.261 174.439 174.700 0.000 0.000 1.034 80 T CA -0.617 61.459 62.100 -0.040 0.000 1.010 80 T CB 1.931 70.743 68.868 -0.093 0.000 1.068 80 T HN 0.698 nan 8.240 nan 0.000 0.481 81 S N 1.463 117.184 115.700 0.036 0.000 2.718 81 S HA 0.629 5.099 4.470 0.000 0.000 0.300 81 S C -0.189 174.477 174.600 0.110 0.000 1.117 81 S CA -1.222 57.005 58.200 0.044 0.000 1.002 81 S CB 0.868 64.072 63.200 0.006 0.000 1.092 81 S HN 0.593 nan 8.310 nan 0.000 0.542 82 R N 2.134 122.671 120.500 0.061 0.000 2.502 82 R HA 0.165 4.505 4.340 0.000 0.000 0.292 82 R C -2.183 174.107 176.300 -0.018 0.000 0.998 82 R CA -0.877 55.252 56.100 0.048 0.000 1.056 82 R CB -0.238 30.068 30.300 0.010 0.000 0.939 82 R HN 0.513 nan 8.270 nan 0.000 0.411 83 P HA 0.019 nan 4.420 nan 0.000 0.271 83 P C -0.938 176.181 177.300 -0.301 0.000 1.226 83 P CA -0.106 62.737 63.100 -0.428 0.000 0.765 83 P CB 1.108 32.231 31.700 -0.961 0.000 0.835 84 A N 4.673 127.300 122.820 -0.323 0.000 2.396 84 A HA 0.236 4.556 4.320 0.000 0.000 0.279 84 A C 0.393 177.843 177.584 -0.224 0.000 1.165 84 A CA -0.105 51.781 52.037 -0.251 0.000 0.824 84 A CB -0.147 18.649 19.000 -0.339 0.000 1.100 84 A HN 0.565 nan 8.150 nan 0.000 0.516 85 Q N 0.683 120.410 119.800 -0.123 0.000 2.418 85 Q HA 0.794 5.134 4.340 0.000 0.000 0.276 85 Q C 0.108 176.146 176.000 0.063 0.000 1.081 85 Q CA -0.576 55.196 55.803 -0.052 0.000 0.864 85 Q CB 2.464 31.170 28.738 -0.054 0.000 1.384 85 Q HN 0.991 nan 8.270 nan 0.000 0.467 86 G N -0.766 108.123 108.800 0.148 0.000 2.441 86 G HA2 0.494 4.454 3.960 0.000 0.000 0.294 86 G HA3 0.494 4.454 3.960 0.000 0.000 0.294 86 G C -1.910 173.081 174.900 0.151 0.000 1.393 86 G CA -0.452 44.799 45.100 0.251 0.000 0.796 86 G HN 0.356 nan 8.290 nan 0.000 0.494 87 V N -0.472 119.436 119.914 -0.010 0.000 2.808 87 V HA 0.777 4.897 4.120 0.000 0.000 0.308 87 V C -0.730 175.168 176.094 -0.327 0.000 1.099 87 V CA -0.728 61.512 62.300 -0.101 0.000 0.920 87 V CB 1.566 33.364 31.823 -0.042 0.000 1.014 87 V HN 1.337 nan 8.190 nan 0.000 0.425 88 V N 3.571 123.306 119.914 -0.299 0.000 2.876 88 V HA 0.809 4.929 4.120 0.000 0.000 0.312 88 V C -0.487 175.558 176.094 -0.082 0.000 1.085 88 V CA 0.037 62.130 62.300 -0.346 0.000 0.945 88 V CB 2.804 34.293 31.823 -0.557 0.000 1.017 88 V HN 0.953 nan 8.190 nan 0.000 0.428 89 T N 4.116 118.629 114.554 -0.068 0.000 2.786 89 T HA 0.483 4.833 4.350 0.000 0.000 0.283 89 T C 0.019 174.735 174.700 0.027 0.000 0.992 89 T CA 0.007 62.108 62.100 0.002 0.000 0.954 89 T CB 1.099 69.949 68.868 -0.031 0.000 0.934 89 T HN 1.110 nan 8.240 nan 0.000 0.440 90 T N 2.033 116.648 114.554 0.103 0.000 2.802 90 T HA 0.478 4.828 4.350 0.000 0.000 0.305 90 T C 0.581 175.305 174.700 0.039 0.000 1.053 90 T CA -0.766 61.383 62.100 0.082 0.000 1.058 90 T CB 0.163 69.117 68.868 0.143 0.000 0.988 90 T HN 0.372 nan 8.240 nan 0.000 0.539 91 L N 0.799 122.037 121.223 0.025 0.000 2.475 91 L HA 0.357 4.697 4.340 0.000 0.000 0.253 91 L C 1.026 177.906 176.870 0.017 0.000 1.198 91 L CA -0.800 54.048 54.840 0.014 0.000 0.814 91 L CB 0.165 42.228 42.059 0.006 0.000 1.134 91 L HN 0.717 nan 8.230 nan 0.000 0.478 92 E N 0.580 120.787 120.200 0.011 0.000 2.343 92 E HA 0.128 4.478 4.350 0.000 0.000 0.269 92 E C -0.543 176.065 176.600 0.012 0.000 1.047 92 E CA -0.449 55.958 56.400 0.013 0.000 0.874 92 E CB 0.749 30.455 29.700 0.010 0.000 1.033 92 E HN 0.448 nan 8.360 nan 0.000 0.409 93 N N 0.742 119.451 118.700 0.015 0.000 2.239 93 N HA -0.081 4.660 4.740 0.000 0.000 0.225 93 N C -0.349 175.168 175.510 0.011 0.000 1.283 93 N CA -0.267 52.791 53.050 0.013 0.000 0.868 93 N CB 0.607 39.104 38.487 0.017 0.000 1.098 93 N HN 0.157 nan 8.380 nan 0.000 0.436 94 V N 1.236 121.155 119.914 0.007 0.000 2.924 94 V HA 0.123 4.243 4.120 0.000 0.000 0.305 94 V C -0.149 175.958 176.094 0.023 0.000 1.073 94 V CA 0.012 62.316 62.300 0.006 0.000 1.098 94 V CB 1.437 33.252 31.823 -0.014 0.000 1.000 94 V HN 0.635 nan 8.190 nan 0.000 0.484 95 S N 7.039 122.756 115.700 0.028 0.000 2.541 95 S HA 0.502 4.972 4.470 0.000 0.000 0.283 95 S C -2.545 172.088 174.600 0.055 0.000 1.196 95 S CA -0.855 57.370 58.200 0.041 0.000 1.062 95 S CB 1.532 64.758 63.200 0.043 0.000 1.009 95 S HN 0.841 nan 8.310 nan 0.000 0.502 96 P HA 0.186 nan 4.420 nan 0.000 0.269 96 P C -2.695 174.647 177.300 0.070 0.000 1.215 96 P CA -1.327 61.800 63.100 0.045 0.000 0.780 96 P CB -0.597 31.110 31.700 0.012 0.000 0.898 97 P HA 0.181 nan 4.420 nan 0.000 0.269 97 P C -0.011 177.367 177.300 0.130 0.000 1.215 97 P CA 0.265 63.460 63.100 0.159 0.000 0.780 97 P CB 0.897 32.621 31.700 0.041 0.000 0.898 98 R N 0.832 121.439 120.500 0.178 0.000 2.782 98 R HA 0.380 4.721 4.340 0.000 0.000 0.258 98 R C 0.272 176.646 176.300 0.124 0.000 1.055 98 R CA -0.988 55.181 56.100 0.116 0.000 1.065 98 R CB 0.714 31.068 30.300 0.091 0.000 1.172 98 R HN 0.376 nan 8.270 nan 0.000 0.510 99 R N -0.147 120.398 120.500 0.075 0.000 3.038 99 R HA -0.222 4.118 4.340 0.000 0.000 0.242 99 R C -0.984 175.370 176.300 0.089 0.000 0.866 99 R CA 0.581 56.717 56.100 0.060 0.000 0.601 99 R CB -1.502 28.823 30.300 0.042 0.000 1.107 99 R HN 0.545 nan 8.270 nan 0.000 0.492 100 A N 2.254 125.126 122.820 0.086 0.000 2.310 100 A HA 0.488 4.808 4.320 0.000 0.000 0.300 100 A C 0.255 177.876 177.584 0.061 0.000 1.269 100 A CA -0.370 51.732 52.037 0.108 0.000 0.909 100 A CB 0.539 19.572 19.000 0.056 0.000 1.144 100 A HN 0.311 nan 8.150 nan 0.000 0.540 101 R N 1.038 121.581 120.500 0.072 0.000 2.854 101 R HA 0.547 4.887 4.340 0.000 0.000 0.271 101 R C -0.733 175.595 176.300 0.046 0.000 0.994 101 R CA -0.686 55.437 56.100 0.039 0.000 0.945 101 R CB 1.983 32.296 30.300 0.022 0.000 1.194 101 R HN 0.719 nan 8.270 nan 0.000 0.476 102 V N -0.298 119.632 119.914 0.026 0.000 2.498 102 V HA 0.347 4.467 4.120 0.000 0.000 0.279 102 V C 0.759 176.862 176.094 0.014 0.000 1.048 102 V CA -0.197 62.118 62.300 0.024 0.000 0.967 102 V CB 1.352 33.184 31.823 0.014 0.000 0.988 102 V HN 0.746 nan 8.190 nan 0.000 0.473 103 T N 3.259 117.820 114.554 0.012 0.000 3.051 103 T HA 0.157 4.507 4.350 0.000 0.000 0.255 103 T C 0.181 174.876 174.700 -0.009 0.000 1.085 103 T CA 1.214 63.311 62.100 -0.005 0.000 1.109 103 T CB -0.344 68.515 68.868 -0.014 0.000 0.921 103 T HN 1.165 nan 8.240 nan 0.000 0.488 104 D N -0.751 119.644 120.400 -0.008 0.000 3.105 104 D HA 0.399 5.039 4.640 0.000 0.000 0.297 104 D C -1.817 174.475 176.300 -0.013 0.000 1.148 104 D CA -0.620 53.374 54.000 -0.011 0.000 0.721 104 D CB 0.536 41.326 40.800 -0.016 0.000 1.295 104 D HN 0.144 nan 8.370 nan 0.000 0.457 105 A N -0.620 122.193 122.820 -0.011 0.000 2.589 105 A HA 0.715 5.035 4.320 0.000 0.000 0.296 105 A C -1.304 176.276 177.584 -0.007 0.000 1.062 105 A CA -0.515 51.515 52.037 -0.011 0.000 0.686 105 A CB 2.015 21.017 19.000 0.003 0.000 1.282 105 A HN 0.619 nan 8.150 nan 0.000 0.404 106 T N 2.712 117.259 114.554 -0.011 0.000 3.077 106 T HA 0.428 4.778 4.350 0.000 0.000 0.359 106 T C -0.593 174.109 174.700 0.003 0.000 1.108 106 T CA -0.139 61.958 62.100 -0.005 0.000 1.170 106 T CB 0.191 69.052 68.868 -0.012 0.000 1.045 106 T HN 0.965 nan 8.240 nan 0.000 0.505 107 E N 2.223 122.433 120.200 0.017 0.000 1.268 107 E HA -0.284 4.066 4.350 0.000 0.000 0.362 107 E C 0.612 177.228 176.600 0.027 0.000 0.598 107 E CA 0.941 57.360 56.400 0.031 0.000 1.365 107 E CB -0.951 28.766 29.700 0.029 0.000 0.354 107 E HN 0.980 nan 8.360 nan 0.000 0.382 108 T N -1.722 112.857 114.554 0.040 0.000 5.506 108 T HA -0.267 4.083 4.350 0.000 0.000 0.269 108 T C 0.146 174.833 174.700 -0.021 0.000 2.212 108 T CA 1.183 63.299 62.100 0.026 0.000 3.781 108 T CB -2.375 66.504 68.868 0.019 0.000 0.479 108 T HN 1.767 nan 8.240 nan 0.000 0.969 109 T N -0.400 114.132 114.554 -0.036 0.000 2.932 109 T HA 0.740 5.090 4.350 0.000 0.000 0.318 109 T C -1.179 173.475 174.700 -0.077 0.000 1.265 109 T CA -0.819 61.233 62.100 -0.081 0.000 1.036 109 T CB 2.189 71.007 68.868 -0.084 0.000 1.209 109 T HN 0.715 nan 8.240 nan 0.000 0.484 110 I N 1.575 122.081 120.570 -0.107 0.000 2.607 110 I HA 0.491 4.661 4.170 0.000 0.000 0.290 110 I C -0.246 175.825 176.117 -0.077 0.000 1.129 110 I CA -0.845 60.411 61.300 -0.074 0.000 1.042 110 I CB 2.574 40.530 38.000 -0.073 0.000 1.242 110 I HN 0.733 nan 8.210 nan 0.000 0.421 111 T N 6.551 121.078 114.554 -0.045 0.000 2.888 111 T HA 0.850 5.200 4.350 0.000 0.000 0.284 111 T C -0.665 174.060 174.700 0.042 0.000 1.017 111 T CA -0.443 61.642 62.100 -0.024 0.000 1.022 111 T CB 0.998 69.839 68.868 -0.044 0.000 1.013 111 T HN 0.515 nan 8.240 nan 0.000 0.465 112 I N -0.159 120.489 120.570 0.130 0.000 3.095 112 I HA 0.776 4.946 4.170 0.000 0.000 0.310 112 I C -0.861 175.396 176.117 0.233 0.000 1.196 112 I CA -1.040 60.367 61.300 0.178 0.000 0.985 112 I CB 2.449 40.573 38.000 0.207 0.000 1.250 112 I HN 0.428 nan 8.210 nan 0.000 0.446 113 S N 1.944 117.737 115.700 0.156 0.000 2.547 113 S HA 0.740 5.210 4.470 0.000 0.000 0.281 113 S C -1.472 173.174 174.600 0.076 0.000 1.118 113 S CA -0.612 57.533 58.200 -0.092 0.000 0.947 113 S CB 1.472 64.564 63.200 -0.180 0.000 1.053 113 S HN 0.785 nan 8.310 nan 0.000 0.482 114 W N 1.299 122.545 121.300 -0.090 0.000 3.032 114 W HA 0.790 5.450 4.660 0.000 0.000 0.341 114 W C -0.898 175.597 176.519 -0.040 0.000 1.202 114 W CA -1.234 56.070 57.345 -0.068 0.000 1.132 114 W CB 0.786 30.192 29.460 -0.091 0.000 1.465 114 W HN 0.602 nan 8.180 nan 0.000 0.576 115 R N 1.066 121.675 120.500 0.183 0.000 2.514 115 R HA 0.547 4.887 4.340 0.000 0.000 0.301 115 R C -0.830 175.617 176.300 0.244 0.000 0.962 115 R CA -0.424 55.736 56.100 0.101 0.000 0.882 115 R CB 1.903 32.240 30.300 0.063 0.000 1.143 115 R HN 0.652 nan 8.270 nan 0.000 0.452 116 T N 2.455 117.130 114.554 0.202 0.000 2.829 116 T HA 0.222 4.572 4.350 0.000 0.000 0.282 116 T C -0.092 174.696 174.700 0.148 0.000 0.990 116 T CA -0.590 61.661 62.100 0.251 0.000 1.028 116 T CB 0.882 69.922 68.868 0.285 0.000 0.951 116 T HN 0.647 nan 8.240 nan 0.000 0.460 117 K N 2.022 122.505 120.400 0.138 0.000 2.233 117 K HA 0.286 4.606 4.320 0.000 0.000 0.239 117 K C -0.218 176.426 176.600 0.074 0.000 1.064 117 K CA -0.301 56.038 56.287 0.087 0.000 0.884 117 K CB 0.240 32.784 32.500 0.073 0.000 1.166 117 K HN 0.718 nan 8.250 nan 0.000 0.512 118 T N 0.570 115.155 114.554 0.050 0.000 3.053 118 T HA 0.331 4.681 4.350 0.000 0.000 0.363 118 T C -0.968 173.750 174.700 0.029 0.000 1.239 118 T CA -0.836 61.288 62.100 0.040 0.000 1.071 118 T CB 0.007 68.894 68.868 0.031 0.000 1.089 118 T HN 0.632 nan 8.240 nan 0.000 0.527 119 E N 0.097 120.314 120.200 0.027 0.000 2.423 119 E HA 0.385 4.735 4.350 0.000 0.000 0.280 119 E C -1.006 175.596 176.600 0.003 0.000 1.030 119 E CA -1.204 55.204 56.400 0.013 0.000 0.812 119 E CB 1.022 30.729 29.700 0.012 0.000 1.313 119 E HN 0.195 nan 8.360 nan 0.000 0.456 120 T N 1.529 116.080 114.554 -0.005 0.000 2.765 120 T HA 0.310 4.660 4.350 0.000 0.000 0.284 120 T C -0.160 174.517 174.700 -0.038 0.000 0.946 120 T CA 0.009 62.100 62.100 -0.015 0.000 1.185 120 T CB -0.782 68.078 68.868 -0.013 0.000 0.887 120 T HN 0.348 nan 8.240 nan 0.000 0.532 121 I N 4.473 125.011 120.570 -0.054 0.000 2.648 121 I HA 0.411 4.581 4.170 0.000 0.000 0.304 121 I C 1.151 177.194 176.117 -0.123 0.000 1.009 121 I CA -0.916 60.314 61.300 -0.118 0.000 1.114 121 I CB 2.346 40.241 38.000 -0.174 0.000 1.293 121 I HN 0.693 nan 8.210 nan 0.000 0.449 122 T N 0.203 114.655 114.554 -0.171 0.000 3.380 122 T HA 0.614 4.964 4.350 0.000 0.000 0.289 122 T C 0.127 174.724 174.700 -0.170 0.000 1.012 122 T CA -0.044 61.979 62.100 -0.128 0.000 0.944 122 T CB -0.075 68.739 68.868 -0.089 0.000 1.172 122 T HN 1.263 nan 8.240 nan 0.000 0.502 123 G N 0.924 109.527 108.800 -0.329 0.000 2.462 123 G HA2 0.260 4.220 3.960 0.000 0.000 0.685 123 G HA3 0.260 4.220 3.960 0.000 0.000 0.685 123 G C -1.207 173.324 174.900 -0.615 0.000 1.295 123 G CA -0.902 43.995 45.100 -0.338 0.000 0.941 123 G HN 0.334 nan 8.290 nan 0.000 0.554 124 F N -0.466 119.443 119.950 -0.069 0.000 2.654 124 F HA 0.888 5.415 4.527 0.000 0.000 0.334 124 F C 0.389 176.096 175.800 -0.156 0.000 1.078 124 F CA -0.674 57.241 58.000 -0.140 0.000 0.986 124 F CB 2.187 41.011 39.000 -0.294 0.000 1.362 124 F HN 0.725 nan 8.300 nan 0.000 0.498 125 Q N 1.049 120.905 119.800 0.093 0.000 2.345 125 Q HA 0.697 5.037 4.340 0.000 0.000 0.275 125 Q C -2.162 173.893 176.000 0.091 0.000 1.063 125 Q CA -0.930 54.889 55.803 0.028 0.000 0.819 125 Q CB 2.800 31.526 28.738 -0.019 0.000 1.356 125 Q HN 0.691 nan 8.270 nan 0.000 0.418 126 V N 0.304 120.236 119.914 0.030 0.000 2.443 126 V HA 0.535 4.655 4.120 0.000 0.000 0.293 126 V C -1.049 175.128 176.094 0.139 0.000 1.021 126 V CA -0.820 61.528 62.300 0.080 0.000 0.848 126 V CB 1.644 33.465 31.823 -0.003 0.000 0.998 126 V HN 0.731 nan 8.190 nan 0.000 0.424 127 D N 4.481 125.033 120.400 0.253 0.000 2.396 127 D HA 0.661 5.301 4.640 0.000 0.000 0.225 127 D C 0.167 176.627 176.300 0.268 0.000 1.121 127 D CA 0.315 54.455 54.000 0.233 0.000 0.853 127 D CB 1.758 42.718 40.800 0.266 0.000 1.043 127 D HN 1.031 nan 8.370 nan 0.000 0.500 128 A N 3.164 126.088 122.820 0.174 0.000 2.253 128 A HA 0.513 4.834 4.320 0.000 0.000 0.316 128 A C -0.346 177.397 177.584 0.265 0.000 1.327 128 A CA -0.569 51.559 52.037 0.150 0.000 0.917 128 A CB 0.587 19.561 19.000 -0.043 0.000 1.162 128 A HN 0.338 nan 8.150 nan 0.000 0.535 129 V N 5.999 126.135 119.914 0.371 0.000 2.417 129 V HA 0.469 4.589 4.120 0.000 0.000 0.291 129 V C -2.225 174.081 176.094 0.354 0.000 1.024 129 V CA -1.562 60.946 62.300 0.347 0.000 0.861 129 V CB 1.961 33.963 31.823 0.299 0.000 0.985 129 V HN 0.834 nan 8.190 nan 0.000 0.436 130 P HA 0.309 nan 4.420 nan 0.000 0.290 130 P C 0.195 177.418 177.300 -0.129 0.000 1.276 130 P CA -0.416 62.511 63.100 -0.290 0.000 0.808 130 P CB 2.163 33.609 31.700 -0.423 0.000 0.966 131 A N 4.033 126.761 122.820 -0.154 0.000 2.014 131 A HA -0.137 4.184 4.320 0.000 0.000 0.218 131 A C 1.806 179.344 177.584 -0.077 0.000 1.163 131 A CA 1.190 53.183 52.037 -0.074 0.000 0.652 131 A CB -0.790 18.172 19.000 -0.064 0.000 0.808 131 A HN 0.501 nan 8.150 nan 0.000 0.449 132 N N 0.486 119.112 118.700 -0.123 0.000 2.158 132 N HA 0.014 4.754 4.740 0.000 0.000 0.190 132 N C 1.405 176.878 175.510 -0.061 0.000 1.060 132 N CA 0.993 53.990 53.050 -0.090 0.000 0.872 132 N CB -1.297 37.123 38.487 -0.111 0.000 1.055 132 N HN 0.366 nan 8.380 nan 0.000 0.452 133 G N 0.508 109.267 108.800 -0.067 0.000 2.945 133 G HA2 -0.111 3.849 3.960 0.000 0.000 0.248 133 G HA3 -0.111 3.849 3.960 0.000 0.000 0.248 133 G C 0.481 175.379 174.900 -0.002 0.000 1.250 133 G CA 0.075 45.163 45.100 -0.021 0.000 0.886 133 G HN 0.302 nan 8.290 nan 0.000 0.609 134 Q N -1.075 118.733 119.800 0.014 0.000 2.189 134 Q HA 0.170 4.510 4.340 0.000 0.000 0.223 134 Q C 0.144 176.162 176.000 0.030 0.000 0.828 134 Q CA 0.350 56.164 55.803 0.019 0.000 0.967 134 Q CB 1.052 29.797 28.738 0.012 0.000 1.139 134 Q HN 0.429 nan 8.270 nan 0.000 0.497 135 T N 3.168 117.748 114.554 0.043 0.000 2.937 135 T HA 0.444 4.794 4.350 0.000 0.000 0.297 135 T C -2.507 172.242 174.700 0.082 0.000 0.991 135 T CA -0.949 61.182 62.100 0.052 0.000 0.990 135 T CB 2.540 71.434 68.868 0.042 0.000 0.991 135 T HN 0.012 nan 8.240 nan 0.000 0.440 136 P HA 0.599 nan 4.420 nan 0.000 0.280 136 P C -0.824 176.534 177.300 0.097 0.000 1.272 136 P CA -0.884 62.290 63.100 0.124 0.000 0.819 136 P CB 1.104 32.880 31.700 0.126 0.000 1.122 137 I N -1.831 118.800 120.570 0.101 0.000 2.362 137 I HA 0.458 4.628 4.170 0.000 0.000 0.289 137 I C -0.344 175.813 176.117 0.066 0.000 0.994 137 I CA -0.876 60.466 61.300 0.070 0.000 1.158 137 I CB 1.662 39.694 38.000 0.054 0.000 1.315 137 I HN 0.276 nan 8.210 nan 0.000 0.451 138 Q N 5.995 125.827 119.800 0.052 0.000 2.222 138 Q HA 0.574 4.914 4.340 0.000 0.000 0.252 138 Q C -1.148 174.879 176.000 0.044 0.000 0.926 138 Q CA -0.836 54.994 55.803 0.044 0.000 0.899 138 Q CB 1.222 29.970 28.738 0.017 0.000 1.250 138 Q HN 0.688 nan 8.270 nan 0.000 0.441 139 R N 1.321 121.842 120.500 0.036 0.000 2.774 139 R HA 0.548 4.888 4.340 0.000 0.000 0.272 139 R C -1.211 175.061 176.300 -0.047 0.000 1.000 139 R CA -0.660 55.454 56.100 0.023 0.000 0.906 139 R CB 2.211 32.565 30.300 0.090 0.000 1.227 139 R HN 0.678 nan 8.270 nan 0.000 0.468 140 T N 1.406 115.920 114.554 -0.067 0.000 2.924 140 T HA 0.723 5.073 4.350 0.000 0.000 0.291 140 T C 0.155 174.774 174.700 -0.136 0.000 1.045 140 T CA -0.491 61.561 62.100 -0.080 0.000 1.015 140 T CB 1.626 70.473 68.868 -0.035 0.000 1.103 140 T HN 0.343 nan 8.240 nan 0.000 0.496 141 I N 0.663 121.192 120.570 -0.069 0.000 3.239 141 I HA 0.541 4.711 4.170 0.000 0.000 0.314 141 I C -0.871 175.334 176.117 0.145 0.000 1.126 141 I CA -1.399 59.889 61.300 -0.019 0.000 0.973 141 I CB 2.090 40.054 38.000 -0.059 0.000 1.252 141 I HN 0.259 nan 8.210 nan 0.000 0.463 142 K N 3.495 124.022 120.400 0.212 0.000 2.156 142 K HA 0.343 4.663 4.320 0.000 0.000 0.271 142 K C -1.805 175.016 176.600 0.369 0.000 0.995 142 K CA -1.972 54.440 56.287 0.209 0.000 0.890 142 K CB 0.911 33.505 32.500 0.156 0.000 1.073 142 K HN 0.174 nan 8.250 nan 0.000 0.454 143 P HA -0.211 nan 4.420 nan 0.000 0.217 143 P C 0.061 177.558 177.300 0.329 0.000 1.148 143 P CA 1.376 64.586 63.100 0.183 0.000 0.828 143 P CB 0.251 31.951 31.700 -0.001 0.000 0.783 144 D N -0.452 120.083 120.400 0.226 0.000 2.363 144 D HA 0.003 4.643 4.640 0.000 0.000 0.226 144 D C 0.603 176.996 176.300 0.156 0.000 1.020 144 D CA -0.128 53.971 54.000 0.167 0.000 0.892 144 D CB -0.644 40.215 40.800 0.099 0.000 0.900 144 D HN 0.090 nan 8.370 nan 0.000 0.531 145 V N 0.107 120.156 119.914 0.225 0.000 2.581 145 V HA 0.501 4.621 4.120 0.000 0.000 0.303 145 V C -0.258 175.773 176.094 -0.105 0.000 1.041 145 V CA -0.879 61.468 62.300 0.078 0.000 0.907 145 V CB 2.011 33.901 31.823 0.111 0.000 0.994 145 V HN -0.171 nan 8.190 nan 0.000 0.442 146 R N 3.198 123.425 120.500 -0.455 0.000 2.633 146 R HA 0.454 4.794 4.340 0.000 0.000 0.348 146 R C -0.320 175.026 176.300 -1.590 0.000 1.100 146 R CA 0.473 55.843 56.100 -1.217 0.000 1.068 146 R CB 0.287 30.130 30.300 -0.762 0.000 1.351 146 R HN 0.924 nan 8.270 nan 0.000 0.575 147 S N -2.119 112.992 115.700 -0.981 0.000 2.547 147 S HA 0.588 5.058 4.470 0.000 0.000 0.270 147 S C -1.609 173.097 174.600 0.176 0.000 1.150 147 S CA -0.843 57.108 58.200 -0.415 0.000 0.850 147 S CB 1.699 64.764 63.200 -0.225 0.000 1.118 147 S HN 0.131 nan 8.310 nan 0.000 0.461 148 Y N 0.825 121.219 120.300 0.156 0.000 2.409 148 Y HA 0.474 5.024 4.550 0.000 0.000 0.321 148 Y C -0.884 175.067 175.900 0.085 0.000 1.209 148 Y CA -0.111 58.078 58.100 0.150 0.000 1.086 148 Y CB 1.452 40.049 38.460 0.229 0.000 1.320 148 Y HN 1.163 nan 8.280 nan 0.000 0.440 149 T N 4.764 119.014 114.554 -0.506 0.000 2.799 149 T HA 0.659 5.009 4.350 0.000 0.000 0.286 149 T C -0.338 173.892 174.700 -0.784 0.000 0.973 149 T CA -0.534 61.303 62.100 -0.439 0.000 1.035 149 T CB 0.693 69.396 68.868 -0.276 0.000 0.932 149 T HN 0.543 nan 8.240 nan 0.000 0.469 150 I N 4.330 124.658 120.570 -0.403 0.000 2.325 150 I HA 0.318 4.488 4.170 0.000 0.000 0.291 150 I C 1.056 177.055 176.117 -0.197 0.000 1.019 150 I CA -0.602 60.542 61.300 -0.260 0.000 1.302 150 I CB 1.270 39.216 38.000 -0.091 0.000 1.401 150 I HN 0.871 nan 8.210 nan 0.000 0.485 151 T N 1.343 115.806 114.554 -0.151 0.000 2.925 151 T HA 0.683 5.033 4.350 0.000 0.000 0.285 151 T C 0.597 175.268 174.700 -0.048 0.000 1.021 151 T CA -0.118 61.926 62.100 -0.093 0.000 1.042 151 T CB 1.827 70.651 68.868 -0.074 0.000 1.037 151 T HN 1.011 nan 8.240 nan 0.000 0.481 152 G N 1.288 110.071 108.800 -0.028 0.000 2.167 152 G HA2 -0.102 3.858 3.960 0.000 0.000 0.194 152 G HA3 -0.102 3.858 3.960 0.000 0.000 0.194 152 G C -0.342 174.570 174.900 0.019 0.000 1.027 152 G CA -0.074 45.028 45.100 0.002 0.000 0.717 152 G HN 0.860 nan 8.290 nan 0.000 0.501 153 L N -0.923 120.310 121.223 0.016 0.000 2.347 153 L HA 0.716 5.056 4.340 0.000 0.000 0.268 153 L C 0.908 177.873 176.870 0.158 0.000 1.019 153 L CA -1.276 53.630 54.840 0.110 0.000 0.806 153 L CB 0.760 42.813 42.059 -0.009 0.000 1.339 153 L HN 0.188 nan 8.230 nan 0.000 0.463 154 Q N -0.014 119.933 119.800 0.244 0.000 2.180 154 Q HA 0.418 4.758 4.340 0.000 0.000 0.241 154 Q C -2.421 173.651 176.000 0.121 0.000 0.970 154 Q CA -1.735 54.149 55.803 0.135 0.000 0.919 154 Q CB 1.109 29.900 28.738 0.089 0.000 1.222 154 Q HN 0.285 nan 8.270 nan 0.000 0.482 155 P HA 0.097 nan 4.420 nan 0.000 0.279 155 P C -0.037 177.284 177.300 0.035 0.000 1.252 155 P CA 0.040 63.172 63.100 0.055 0.000 0.811 155 P CB 0.641 32.363 31.700 0.036 0.000 1.035 156 G N 0.254 109.072 108.800 0.030 0.000 2.309 156 G HA2 -0.257 3.703 3.960 0.000 0.000 0.286 156 G HA3 -0.257 3.703 3.960 0.000 0.000 0.286 156 G C 0.418 175.307 174.900 -0.018 0.000 1.002 156 G CA 0.973 46.075 45.100 0.005 0.000 0.786 156 G HN 0.810 nan 8.290 nan 0.000 0.511 157 T N -0.939 113.604 114.554 -0.019 0.000 2.907 157 T HA 0.518 4.868 4.350 0.000 0.000 0.284 157 T C -0.390 174.198 174.700 -0.186 0.000 1.004 157 T CA -0.533 61.478 62.100 -0.148 0.000 1.063 157 T CB 1.375 70.080 68.868 -0.271 0.000 0.992 157 T HN 0.037 nan 8.240 nan 0.000 0.483 158 D N 2.756 123.010 120.400 -0.243 0.000 2.225 158 D HA 0.338 4.978 4.640 0.000 0.000 0.248 158 D C -0.964 175.172 176.300 -0.274 0.000 1.096 158 D CA 0.268 54.177 54.000 -0.152 0.000 0.863 158 D CB 0.692 41.438 40.800 -0.090 0.000 1.156 158 D HN 0.543 nan 8.370 nan 0.000 0.450 159 Y N 1.067 121.366 120.300 -0.000 0.000 2.409 159 Y HA 0.245 4.795 4.550 0.000 0.000 0.343 159 Y C 0.608 176.496 175.900 -0.020 0.000 0.973 159 Y CA -0.937 57.167 58.100 0.006 0.000 1.064 159 Y CB 1.624 40.093 38.460 0.015 0.000 1.207 159 Y HN -0.146 nan 8.280 nan 0.000 0.452 160 K N 4.575 125.075 120.400 0.167 0.000 2.263 160 K HA 0.390 4.710 4.320 0.000 0.000 0.282 160 K C -0.826 175.748 176.600 -0.043 0.000 1.089 160 K CA -0.033 56.251 56.287 -0.006 0.000 0.907 160 K CB 0.266 32.784 32.500 0.029 0.000 1.148 160 K HN 0.685 nan 8.250 nan 0.000 0.470 161 I N 5.245 125.724 120.570 -0.150 0.000 2.307 161 I HA 0.138 4.308 4.170 0.000 0.000 0.289 161 I C -0.500 175.449 176.117 -0.280 0.000 1.021 161 I CA -0.907 60.327 61.300 -0.110 0.000 1.224 161 I CB 0.400 38.365 38.000 -0.058 0.000 1.376 161 I HN 0.340 nan 8.210 nan 0.000 0.470 162 Y N 6.644 126.915 120.300 -0.049 0.000 2.341 162 Y HA 0.402 4.952 4.550 0.000 0.000 0.340 162 Y C -0.084 175.649 175.900 -0.278 0.000 0.997 162 Y CA -0.816 57.167 58.100 -0.194 0.000 1.149 162 Y CB 0.971 39.337 38.460 -0.156 0.000 1.171 162 Y HN 0.394 nan 8.280 nan 0.000 0.494 163 L N 4.938 125.974 121.223 -0.312 0.000 2.322 163 L HA 0.610 4.950 4.340 0.000 0.000 0.279 163 L C -1.572 175.049 176.870 -0.415 0.000 1.036 163 L CA -1.143 53.516 54.840 -0.302 0.000 0.807 163 L CB 0.487 42.339 42.059 -0.345 0.000 1.226 163 L HN 0.504 nan 8.230 nan 0.000 0.433 164 Y N 1.023 121.277 120.300 -0.077 0.000 2.581 164 Y HA 0.657 5.207 4.550 0.000 0.000 0.345 164 Y C 0.058 175.951 175.900 -0.011 0.000 1.036 164 Y CA -0.950 57.131 58.100 -0.031 0.000 1.042 164 Y CB 2.034 40.478 38.460 -0.027 0.000 1.289 164 Y HN 0.500 nan 8.280 nan 0.000 0.471 165 T N 2.965 117.605 114.554 0.144 0.000 2.895 165 T HA 0.721 5.071 4.350 0.000 0.000 0.283 165 T C -0.746 173.896 174.700 -0.095 0.000 1.014 165 T CA -0.724 61.350 62.100 -0.044 0.000 1.037 165 T CB 0.785 69.637 68.868 -0.026 0.000 1.006 165 T HN 0.343 nan 8.240 nan 0.000 0.468 166 L N 2.700 123.784 121.223 -0.231 0.000 2.381 166 L HA 0.655 4.995 4.340 0.000 0.000 0.268 166 L C -0.376 176.400 176.870 -0.157 0.000 0.997 166 L CA -0.948 53.794 54.840 -0.165 0.000 0.818 166 L CB 1.885 43.850 42.059 -0.156 0.000 1.310 166 L HN 0.541 nan 8.230 nan 0.000 0.416 167 N N 1.900 120.540 118.700 -0.101 0.000 2.701 167 N HA 0.256 4.996 4.740 0.000 0.000 0.258 167 N C -0.949 174.526 175.510 -0.058 0.000 1.262 167 N CA -0.126 52.878 53.050 -0.078 0.000 0.780 167 N CB 0.687 39.136 38.487 -0.062 0.000 1.380 167 N HN 0.718 nan 8.380 nan 0.000 0.548 168 D N 0.125 120.490 120.400 -0.057 0.000 3.369 168 D HA -0.235 4.405 4.640 0.000 0.000 0.217 168 D C 0.181 176.450 176.300 -0.051 0.000 1.532 168 D CA 0.694 54.666 54.000 -0.047 0.000 1.126 168 D CB -0.330 40.448 40.800 -0.036 0.000 0.683 168 D HN 0.512 nan 8.370 nan 0.000 0.827 169 N N 0.519 119.193 118.700 -0.044 0.000 2.551 169 N HA 0.232 4.972 4.740 0.000 0.000 0.199 169 N C -0.488 174.993 175.510 -0.048 0.000 1.277 169 N CA 0.900 53.922 53.050 -0.047 0.000 0.870 169 N CB -0.279 38.184 38.487 -0.039 0.000 1.028 169 N HN 0.406 nan 8.380 nan 0.000 0.452 170 A N 0.816 123.607 122.820 -0.047 0.000 2.249 170 A HA 0.521 4.841 4.320 0.000 0.000 0.314 170 A C 0.131 177.685 177.584 -0.050 0.000 1.290 170 A CA -0.531 51.482 52.037 -0.041 0.000 0.893 170 A CB 0.720 19.703 19.000 -0.029 0.000 1.165 170 A HN 0.097 nan 8.150 nan 0.000 0.530 171 R N 1.648 122.118 120.500 -0.050 0.000 2.338 171 R HA 0.469 4.809 4.340 0.000 0.000 0.317 171 R C 0.635 176.945 176.300 0.017 0.000 0.968 171 R CA 0.005 56.073 56.100 -0.053 0.000 0.849 171 R CB 1.584 31.802 30.300 -0.138 0.000 1.128 171 R HN 0.904 nan 8.270 nan 0.000 0.448 172 S N 1.608 117.354 115.700 0.076 0.000 2.617 172 S HA 0.208 4.678 4.470 0.000 0.000 0.259 172 S C 0.263 174.983 174.600 0.200 0.000 1.301 172 S CA -0.734 57.531 58.200 0.108 0.000 0.984 172 S CB 1.044 64.302 63.200 0.097 0.000 0.954 172 S HN 0.606 nan 8.310 nan 0.000 0.572 173 S N 1.089 116.872 115.700 0.138 0.000 2.603 173 S HA 0.497 4.967 4.470 0.000 0.000 0.268 173 S C -2.407 172.253 174.600 0.100 0.000 1.317 173 S CA -1.119 57.169 58.200 0.147 0.000 1.012 173 S CB 0.240 63.487 63.200 0.078 0.000 0.926 173 S HN 0.768 nan 8.310 nan 0.000 0.539 174 P HA 0.348 nan 4.420 nan 0.000 0.278 174 P C -1.048 176.131 177.300 -0.202 0.000 1.258 174 P CA -0.665 62.197 63.100 -0.398 0.000 0.811 174 P CB 1.058 32.340 31.700 -0.696 0.000 1.063 175 V N 2.371 122.136 119.914 -0.250 0.000 2.417 175 V HA 0.174 4.294 4.120 0.000 0.000 0.291 175 V C 0.120 176.093 176.094 -0.201 0.000 1.024 175 V CA -0.692 61.518 62.300 -0.151 0.000 0.861 175 V CB 1.777 33.533 31.823 -0.112 0.000 0.985 175 V HN 0.239 nan 8.190 nan 0.000 0.436 176 V N 7.561 127.366 119.914 -0.181 0.000 2.509 176 V HA 0.525 4.645 4.120 0.000 0.000 0.284 176 V C -0.124 175.835 176.094 -0.224 0.000 1.047 176 V CA -0.330 61.791 62.300 -0.298 0.000 0.952 176 V CB 1.491 33.145 31.823 -0.281 0.000 0.988 176 V HN 0.671 nan 8.190 nan 0.000 0.469 177 I N 3.053 123.468 120.570 -0.259 0.000 2.529 177 I HA 0.323 4.493 4.170 0.000 0.000 0.284 177 I C -0.734 175.310 176.117 -0.122 0.000 1.088 177 I CA -0.439 60.774 61.300 -0.144 0.000 1.062 177 I CB 1.880 39.822 38.000 -0.096 0.000 1.218 177 I HN 0.499 nan 8.210 nan 0.000 0.442 178 D N 6.242 126.593 120.400 -0.081 0.000 2.348 178 D HA 0.581 5.221 4.640 0.000 0.000 0.253 178 D C -0.302 175.994 176.300 -0.007 0.000 1.161 178 D CA 0.416 54.391 54.000 -0.042 0.000 0.876 178 D CB 1.983 42.762 40.800 -0.035 0.000 1.160 178 D HN 0.653 nan 8.370 nan 0.000 0.459 179 A N 1.791 124.630 122.820 0.033 0.000 2.606 179 A HA 0.652 4.972 4.320 0.000 0.000 0.293 179 A C -0.687 176.965 177.584 0.114 0.000 1.082 179 A CA -0.659 51.411 52.037 0.054 0.000 0.685 179 A CB 1.751 20.775 19.000 0.040 0.000 1.284 179 A HN 0.467 nan 8.150 nan 0.000 0.408 180 S N -0.376 115.382 115.700 0.097 0.000 2.627 180 S HA 0.858 5.328 4.470 0.000 0.000 0.283 180 S C -0.103 174.568 174.600 0.118 0.000 1.127 180 S CA 0.045 58.319 58.200 0.124 0.000 0.863 180 S CB 1.288 64.519 63.200 0.051 0.000 1.121 180 S HN 1.829 nan 8.310 nan 0.000 0.479 181 T N -0.631 114.007 114.554 0.141 0.000 2.918 181 T HA 0.744 5.094 4.350 0.000 0.000 0.283 181 T C 0.508 175.240 174.700 0.053 0.000 1.001 181 T CA -0.430 61.733 62.100 0.105 0.000 1.041 181 T CB 0.671 69.627 68.868 0.146 0.000 1.028 181 T HN 1.285 nan 8.240 nan 0.000 0.511 182 A N 1.892 124.734 122.820 0.038 0.000 2.445 182 A HA 0.527 4.847 4.320 0.000 0.000 0.242 182 A C 0.368 177.964 177.584 0.019 0.000 1.075 182 A CA -0.701 51.348 52.037 0.020 0.000 0.777 182 A CB -0.440 18.569 19.000 0.014 0.000 1.013 182 A HN 0.861 nan 8.150 nan 0.000 0.493 183 I N 1.793 122.367 120.570 0.007 0.000 2.472 183 I HA 0.150 4.320 4.170 0.000 0.000 0.290 183 I C -0.207 175.914 176.117 0.007 0.000 1.016 183 I CA -0.569 60.731 61.300 0.000 0.000 1.348 183 I CB 1.229 39.218 38.000 -0.018 0.000 1.417 183 I HN 0.718 nan 8.210 nan 0.000 0.521 184 D N 6.585 126.994 120.400 0.014 0.000 2.336 184 D HA 0.276 4.916 4.640 0.000 0.000 0.249 184 D C 0.052 176.369 176.300 0.030 0.000 1.213 184 D CA -0.476 53.539 54.000 0.024 0.000 0.870 184 D CB 1.241 42.060 40.800 0.032 0.000 1.076 184 D HN 0.518 nan 8.370 nan 0.000 0.483 185 A N 4.284 127.121 122.820 0.028 0.000 2.587 185 A HA 0.208 4.528 4.320 0.000 0.000 0.233 185 A C -2.027 175.592 177.584 0.057 0.000 1.049 185 A CA -0.582 51.475 52.037 0.032 0.000 0.754 185 A CB -0.544 18.472 19.000 0.027 0.000 0.977 185 A HN 0.458 nan 8.150 nan 0.000 0.509 186 P HA 0.212 nan 4.420 nan 0.000 0.272 186 P C -0.098 177.266 177.300 0.107 0.000 1.248 186 P CA 0.285 63.467 63.100 0.137 0.000 0.799 186 P CB 0.542 32.309 31.700 0.112 0.000 0.997 187 S N -1.190 114.598 115.700 0.148 0.000 2.607 187 S HA 0.446 4.916 4.470 0.000 0.000 0.273 187 S C -0.986 173.680 174.600 0.109 0.000 1.148 187 S CA -1.026 57.234 58.200 0.101 0.000 0.833 187 S CB 0.805 64.051 63.200 0.076 0.000 1.130 187 S HN 0.564 nan 8.310 nan 0.000 0.470 188 N N 0.059 118.798 118.700 0.064 0.000 2.610 188 N HA -0.166 4.574 4.740 0.000 0.000 0.271 188 N C -1.140 174.392 175.510 0.036 0.000 1.146 188 N CA 0.110 53.184 53.050 0.039 0.000 0.711 188 N CB -0.968 37.536 38.487 0.028 0.000 0.883 188 N HN 0.641 nan 8.380 nan 0.000 0.548 189 L N 1.848 123.078 121.223 0.012 0.000 2.369 189 L HA 0.256 4.596 4.340 0.000 0.000 0.279 189 L C 0.348 177.107 176.870 -0.186 0.000 1.108 189 L CA 0.422 55.229 54.840 -0.054 0.000 0.852 189 L CB 0.395 42.389 42.059 -0.108 0.000 1.169 189 L HN 0.162 nan 8.230 nan 0.000 0.452 190 R N 4.528 124.888 120.500 -0.233 0.000 2.637 190 R HA 0.422 4.762 4.340 0.000 0.000 0.291 190 R C -1.273 174.797 176.300 -0.383 0.000 0.963 190 R CA -0.630 55.333 56.100 -0.228 0.000 0.901 190 R CB 1.454 31.691 30.300 -0.105 0.000 1.160 190 R HN 0.419 nan 8.270 nan 0.000 0.457 191 F N 3.791 123.750 119.950 0.014 0.000 2.377 191 F HA 0.200 4.727 4.527 0.000 0.000 0.360 191 F C 1.409 177.203 175.800 -0.009 0.000 1.147 191 F CA -0.374 57.630 58.000 0.006 0.000 1.170 191 F CB 0.493 39.498 39.000 0.008 0.000 1.339 191 F HN 0.380 nan 8.300 nan 0.000 0.552 192 L N 1.996 123.265 121.223 0.077 0.000 2.023 192 L HA 0.099 4.439 4.340 0.000 0.000 0.205 192 L C 1.223 178.125 176.870 0.052 0.000 1.073 192 L CA 0.863 55.724 54.840 0.035 0.000 0.745 192 L CB -0.415 41.633 42.059 -0.019 0.000 0.900 192 L HN 0.584 nan 8.230 nan 0.000 0.435 193 A N -0.785 122.074 122.820 0.064 0.000 2.569 193 A HA 0.694 5.014 4.320 0.000 0.000 0.290 193 A C -0.555 177.058 177.584 0.049 0.000 1.136 193 A CA 0.017 52.080 52.037 0.043 0.000 0.710 193 A CB 1.728 20.737 19.000 0.015 0.000 1.303 193 A HN 0.159 nan 8.150 nan 0.000 0.413 194 T N -2.013 112.553 114.554 0.019 0.000 2.843 194 T HA 0.859 5.209 4.350 0.000 0.000 0.302 194 T C -0.525 174.168 174.700 -0.012 0.000 1.232 194 T CA 0.109 62.209 62.100 0.000 0.000 1.009 194 T CB 1.506 70.366 68.868 -0.012 0.000 1.254 194 T HN 2.293 nan 8.240 nan 0.000 0.504 195 T N -1.623 112.918 114.554 -0.023 0.000 2.840 195 T HA 0.602 4.952 4.350 0.000 0.000 0.317 195 T C -2.415 172.270 174.700 -0.023 0.000 1.401 195 T CA -1.355 60.732 62.100 -0.021 0.000 1.028 195 T CB 1.627 70.481 68.868 -0.024 0.000 1.317 195 T HN 0.400 nan 8.240 nan 0.000 0.495 196 P HA -0.067 nan 4.420 nan 0.000 0.222 196 P C 0.470 177.762 177.300 -0.013 0.000 1.142 196 P CA 1.106 64.203 63.100 -0.004 0.000 0.788 196 P CB 0.002 31.703 31.700 0.001 0.000 0.767 197 N N -0.844 117.834 118.700 -0.037 0.000 2.171 197 N HA 0.063 4.803 4.740 0.000 0.000 0.212 197 N C 0.348 175.784 175.510 -0.123 0.000 1.184 197 N CA 0.221 53.233 53.050 -0.065 0.000 0.888 197 N CB 0.819 39.278 38.487 -0.047 0.000 1.038 197 N HN 0.231 nan 8.380 nan 0.000 0.517 198 S N -0.222 115.408 115.700 -0.115 0.000 2.588 198 S HA 0.690 5.160 4.470 0.000 0.000 0.269 198 S C -1.369 173.168 174.600 -0.104 0.000 1.157 198 S CA -0.872 57.243 58.200 -0.141 0.000 0.824 198 S CB 1.642 64.784 63.200 -0.096 0.000 1.126 198 S HN 0.010 nan 8.310 nan 0.000 0.464 199 L N 1.420 122.585 121.223 -0.097 0.000 2.408 199 L HA 0.647 4.987 4.340 0.000 0.000 0.268 199 L C -1.396 175.502 176.870 0.047 0.000 0.986 199 L CA -0.895 53.948 54.840 0.006 0.000 0.820 199 L CB 1.920 44.005 42.059 0.045 0.000 1.303 199 L HN 0.721 nan 8.230 nan 0.000 0.411 200 L N 4.865 126.137 121.223 0.082 0.000 2.265 200 L HA 0.663 5.003 4.340 0.000 0.000 0.289 200 L C -0.466 176.437 176.870 0.054 0.000 1.033 200 L CA -0.321 54.545 54.840 0.044 0.000 0.814 200 L CB 1.486 43.553 42.059 0.014 0.000 1.203 200 L HN 0.404 nan 8.230 nan 0.000 0.423 201 V N 2.339 122.264 119.914 0.018 0.000 2.680 201 V HA 0.971 5.091 4.120 0.000 0.000 0.309 201 V C -0.277 175.741 176.094 -0.126 0.000 1.052 201 V CA -0.045 62.215 62.300 -0.067 0.000 0.908 201 V CB 1.506 33.308 31.823 -0.035 0.000 1.001 201 V HN 0.900 nan 8.190 nan 0.000 0.431 202 S N 4.514 120.066 115.700 -0.246 0.000 2.568 202 S HA 0.932 5.402 4.470 0.000 0.000 0.293 202 S C -1.034 173.329 174.600 -0.396 0.000 1.089 202 S CA -0.628 57.245 58.200 -0.544 0.000 0.945 202 S CB 2.135 65.104 63.200 -0.384 0.000 1.077 202 S HN 1.390 nan 8.310 nan 0.000 0.485 203 W N -0.255 120.949 121.300 -0.160 0.000 2.988 203 W HA 0.476 5.136 4.660 0.000 0.000 0.355 203 W C -1.466 175.005 176.519 -0.081 0.000 1.233 203 W CA -0.885 56.382 57.345 -0.130 0.000 1.176 203 W CB 0.546 29.918 29.460 -0.146 0.000 1.477 203 W HN 0.658 nan 8.180 nan 0.000 0.582 204 Q N 2.556 122.497 119.800 0.234 0.000 2.257 204 Q HA 0.316 4.656 4.340 0.000 0.000 0.255 204 Q C -2.064 174.120 176.000 0.307 0.000 0.920 204 Q CA -1.746 54.157 55.803 0.167 0.000 0.927 204 Q CB 2.028 30.832 28.738 0.109 0.000 1.229 204 Q HN -0.109 nan 8.270 nan 0.000 0.433 205 P HA 0.160 nan 4.420 nan 0.000 0.275 205 P C -2.557 174.882 177.300 0.233 0.000 1.228 205 P CA -1.314 62.011 63.100 0.375 0.000 0.786 205 P CB 0.288 32.170 31.700 0.303 0.000 0.927 206 P HA 0.249 nan 4.420 nan 0.000 0.272 206 P C 1.187 178.531 177.300 0.074 0.000 1.240 206 P CA -0.227 62.937 63.100 0.108 0.000 0.791 206 P CB 0.544 32.282 31.700 0.063 0.000 0.978 207 R N 1.042 121.573 120.500 0.052 0.000 2.073 207 R HA 0.054 4.394 4.340 0.000 0.000 0.229 207 R C 1.202 177.518 176.300 0.026 0.000 1.120 207 R CA 0.818 56.942 56.100 0.040 0.000 0.967 207 R CB -0.733 29.589 30.300 0.037 0.000 0.862 207 R HN 0.550 nan 8.270 nan 0.000 0.436 208 A N 1.516 124.345 122.820 0.015 0.000 2.504 208 A HA -0.066 4.254 4.320 0.000 0.000 0.257 208 A C 0.160 177.737 177.584 -0.011 0.000 1.136 208 A CA 0.515 52.549 52.037 -0.004 0.000 0.823 208 A CB 0.103 19.092 19.000 -0.019 0.000 1.085 208 A HN 0.343 nan 8.150 nan 0.000 0.521 209 R N -0.164 120.320 120.500 -0.027 0.000 2.983 209 R HA 0.273 4.613 4.340 0.000 0.000 0.300 209 R C -0.353 175.915 176.300 -0.053 0.000 1.367 209 R CA -0.367 55.716 56.100 -0.028 0.000 1.564 209 R CB -0.247 30.041 30.300 -0.021 0.000 1.314 209 R HN 0.703 nan 8.270 nan 0.000 0.622 210 I N -2.066 118.453 120.570 -0.086 0.000 3.495 210 I HA -0.117 4.053 4.170 0.000 0.000 0.273 210 I C 1.282 177.321 176.117 -0.130 0.000 1.313 210 I CA 0.597 61.812 61.300 -0.141 0.000 1.313 210 I CB 0.265 38.107 38.000 -0.264 0.000 1.355 210 I HN 0.028 nan 8.210 nan 0.000 0.623 211 T N 0.897 115.366 114.554 -0.142 0.000 3.182 211 T HA 0.605 4.955 4.350 0.000 0.000 0.277 211 T C 0.040 174.677 174.700 -0.105 0.000 1.013 211 T CA 0.217 62.260 62.100 -0.095 0.000 0.900 211 T CB -1.433 67.397 68.868 -0.064 0.000 1.098 211 T HN 1.511 nan 8.240 nan 0.000 0.543 212 G N 0.618 109.286 108.800 -0.221 0.000 2.355 212 G HA2 0.215 4.175 3.960 0.000 0.000 0.619 212 G HA3 0.215 4.175 3.960 0.000 0.000 0.619 212 G C -1.889 172.817 174.900 -0.324 0.000 1.337 212 G CA -0.983 44.015 45.100 -0.170 0.000 0.993 212 G HN 0.219 nan 8.290 nan 0.000 0.599 213 Y N -1.124 119.168 120.300 -0.014 0.000 2.659 213 Y HA 0.815 5.366 4.550 0.000 0.000 0.333 213 Y C 0.465 176.330 175.900 -0.059 0.000 1.064 213 Y CA -1.094 56.956 58.100 -0.083 0.000 1.141 213 Y CB 1.840 40.172 38.460 -0.214 0.000 1.316 213 Y HN 0.943 nan 8.280 nan 0.000 0.509 214 I N 0.072 120.707 120.570 0.108 0.000 2.499 214 I HA 0.651 4.821 4.170 0.000 0.000 0.288 214 I C -1.643 174.491 176.117 0.028 0.000 1.048 214 I CA -1.100 60.233 61.300 0.055 0.000 1.062 214 I CB 1.174 39.185 38.000 0.019 0.000 1.238 214 I HN 0.462 nan 8.210 nan 0.000 0.426 215 I N 5.977 126.572 120.570 0.042 0.000 2.412 215 I HA 0.530 4.700 4.170 0.000 0.000 0.296 215 I C -0.045 176.143 176.117 0.118 0.000 0.987 215 I CA -0.588 60.746 61.300 0.056 0.000 1.180 215 I CB 1.489 39.528 38.000 0.066 0.000 1.340 215 I HN 0.575 nan 8.210 nan 0.000 0.455 216 K N 5.470 125.973 120.400 0.171 0.000 2.375 216 K HA 0.606 4.926 4.320 0.000 0.000 0.249 216 K C -1.623 175.189 176.600 0.353 0.000 0.942 216 K CA -0.743 55.633 56.287 0.150 0.000 0.806 216 K CB 2.467 34.985 32.500 0.029 0.000 1.227 216 K HN 0.493 nan 8.250 nan 0.000 0.430 217 Y N -0.818 119.628 120.300 0.243 0.000 2.492 217 Y HA 0.560 5.110 4.550 0.000 0.000 0.346 217 Y C -1.124 174.964 175.900 0.314 0.000 0.997 217 Y CA -1.138 57.137 58.100 0.292 0.000 1.025 217 Y CB 1.567 40.140 38.460 0.188 0.000 1.263 217 Y HN 0.614 nan 8.280 nan 0.000 0.454 218 E N 2.199 122.668 120.200 0.450 0.000 2.308 218 E HA 0.469 4.819 4.350 0.000 0.000 0.275 218 E C -1.647 175.077 176.600 0.208 0.000 0.890 218 E CA -1.203 55.359 56.400 0.270 0.000 0.754 218 E CB 2.224 32.026 29.700 0.170 0.000 1.207 218 E HN 0.689 nan 8.360 nan 0.000 0.426 219 K N 2.228 122.673 120.400 0.075 0.000 2.180 219 K HA 0.202 4.522 4.320 0.000 0.000 0.251 219 K C -2.007 174.535 176.600 -0.096 0.000 1.014 219 K CA -1.885 54.274 56.287 -0.212 0.000 0.913 219 K CB 0.430 32.819 32.500 -0.184 0.000 1.008 219 K HN 0.422 nan 8.250 nan 0.000 0.490 220 P HA 0.066 nan 4.420 nan 0.000 0.231 220 P C -0.336 176.936 177.300 -0.048 0.000 1.756 220 P CA 0.177 63.236 63.100 -0.069 0.000 0.990 220 P CB -0.226 31.422 31.700 -0.086 0.000 1.973 221 G N -1.086 107.696 108.800 -0.029 0.000 2.398 221 G HA2 0.089 4.049 3.960 0.000 0.000 0.221 221 G HA3 0.089 4.049 3.960 0.000 0.000 0.221 221 G C -0.437 174.455 174.900 -0.013 0.000 1.112 221 G CA -0.344 44.744 45.100 -0.019 0.000 0.823 221 G HN 0.497 nan 8.290 nan 0.000 0.487 222 S N -0.428 115.269 115.700 -0.006 0.000 2.604 222 S HA 0.589 5.059 4.470 0.000 0.000 0.296 222 S C -3.018 171.585 174.600 0.004 0.000 1.097 222 S CA -0.547 57.655 58.200 0.003 0.000 0.883 222 S CB 1.832 65.042 63.200 0.016 0.000 1.081 222 S HN 0.124 nan 8.310 nan 0.000 0.448 223 P HA 0.219 nan 4.420 nan 0.000 0.266 223 P C -2.577 174.681 177.300 -0.070 0.000 1.195 223 P CA -0.575 62.502 63.100 -0.039 0.000 0.768 223 P CB -0.119 31.554 31.700 -0.045 0.000 0.838 224 P HA 0.160 nan 4.420 nan 0.000 0.268 224 P C -0.269 176.866 177.300 -0.276 0.000 1.204 224 P CA 0.431 63.425 63.100 -0.175 0.000 0.768 224 P CB 0.633 32.223 31.700 -0.184 0.000 0.842 225 R N 1.856 122.027 120.500 -0.550 0.000 2.778 225 R HA 0.368 4.708 4.340 0.000 0.000 0.277 225 R C -0.028 176.014 176.300 -0.430 0.000 0.977 225 R CA -0.795 55.003 56.100 -0.503 0.000 0.950 225 R CB 1.681 31.632 30.300 -0.581 0.000 1.165 225 R HN 0.492 nan 8.270 nan 0.000 0.474 226 E N 0.956 121.064 120.200 -0.152 0.000 2.277 226 E HA 0.128 4.478 4.350 0.000 0.000 0.274 226 E C -0.433 176.230 176.600 0.104 0.000 1.022 226 E CA -0.554 55.834 56.400 -0.019 0.000 0.853 226 E CB 1.816 31.513 29.700 -0.005 0.000 1.086 226 E HN 0.173 nan 8.360 nan 0.000 0.397 227 V N 4.606 124.624 119.914 0.173 0.000 2.070 227 V HA -0.116 4.004 4.120 0.000 0.000 0.239 227 V C 1.556 177.722 176.094 0.120 0.000 1.472 227 V CA 0.400 62.820 62.300 0.199 0.000 1.453 227 V CB -1.067 30.856 31.823 0.167 0.000 1.503 227 V HN 0.676 nan 8.190 nan 0.000 0.501 228 V N 4.977 124.955 119.914 0.106 0.000 2.408 228 V HA -0.387 3.733 4.120 0.000 0.000 0.234 228 V C 0.356 176.487 176.094 0.062 0.000 1.047 228 V CA 3.003 65.346 62.300 0.071 0.000 1.096 228 V CB -2.085 29.777 31.823 0.065 0.000 0.917 228 V HN 0.712 nan 8.190 nan 0.000 0.479 229 P HA -0.149 nan 4.420 nan 0.000 0.221 229 P C 0.484 177.825 177.300 0.068 0.000 1.141 229 P CA 1.003 64.138 63.100 0.059 0.000 0.794 229 P CB -0.240 31.494 31.700 0.057 0.000 0.764 230 R N -0.874 119.673 120.500 0.078 0.000 2.022 230 R HA -0.125 4.215 4.340 0.000 0.000 0.334 230 R C -2.088 174.283 176.300 0.118 0.000 1.184 230 R CA -0.261 55.894 56.100 0.091 0.000 1.126 230 R CB -1.139 29.203 30.300 0.070 0.000 3.163 230 R HN 0.265 nan 8.270 nan 0.000 0.498 231 P HA -0.073 nan 4.420 nan 0.000 0.262 231 P C -0.182 177.280 177.300 0.270 0.000 1.182 231 P CA 0.262 63.491 63.100 0.216 0.000 0.761 231 P CB 0.520 32.368 31.700 0.248 0.000 0.795 232 R N 6.216 126.842 120.500 0.209 0.000 2.734 232 R HA 0.060 4.400 4.340 0.000 0.000 0.266 232 R C -1.054 175.411 176.300 0.275 0.000 1.044 232 R CA -0.989 55.218 56.100 0.178 0.000 1.128 232 R CB 0.079 30.451 30.300 0.119 0.000 1.010 232 R HN 0.324 nan 8.270 nan 0.000 0.461 233 P HA -0.106 nan 4.420 nan 0.000 0.223 233 P C 0.636 178.090 177.300 0.257 0.000 1.144 233 P CA 1.519 64.707 63.100 0.147 0.000 0.783 233 P CB 0.065 31.759 31.700 -0.010 0.000 0.771 234 G N 0.225 109.141 108.800 0.194 0.000 2.880 234 G HA2 0.123 4.083 3.960 0.000 0.000 0.209 234 G HA3 0.123 4.083 3.960 0.000 0.000 0.209 234 G C 0.587 175.573 174.900 0.143 0.000 1.157 234 G CA 0.135 45.323 45.100 0.146 0.000 0.779 234 G HN 0.375 nan 8.290 nan 0.000 0.539 235 V N -1.792 118.249 119.914 0.212 0.000 2.617 235 V HA 0.771 4.891 4.120 0.000 0.000 0.298 235 V C 0.539 176.599 176.094 -0.057 0.000 1.048 235 V CA 0.342 62.691 62.300 0.082 0.000 0.964 235 V CB 1.882 33.769 31.823 0.106 0.000 1.004 235 V HN -0.033 nan 8.190 nan 0.000 0.466 236 T N 2.227 116.505 114.554 -0.459 0.000 3.170 236 T HA 0.430 4.780 4.350 0.000 0.000 0.288 236 T C -0.289 173.396 174.700 -1.692 0.000 0.992 236 T CA 0.184 61.539 62.100 -1.243 0.000 0.909 236 T CB -0.397 68.085 68.868 -0.643 0.000 1.133 236 T HN 0.969 nan 8.240 nan 0.000 0.530 237 E N 0.545 120.198 120.200 -0.911 0.000 2.352 237 E HA 0.778 5.128 4.350 0.000 0.000 0.280 237 E C -1.152 175.353 176.600 -0.159 0.000 0.930 237 E CA -0.937 55.127 56.400 -0.560 0.000 0.765 237 E CB 1.506 30.987 29.700 -0.366 0.000 1.219 237 E HN 0.181 nan 8.360 nan 0.000 0.434 238 A N 1.111 123.930 122.820 -0.002 0.000 2.520 238 A HA 0.743 5.063 4.320 0.000 0.000 0.298 238 A C -0.918 176.692 177.584 0.043 0.000 1.051 238 A CA -0.883 51.197 52.037 0.071 0.000 0.690 238 A CB 1.767 20.875 19.000 0.181 0.000 1.281 238 A HN 0.435 nan 8.150 nan 0.000 0.402 239 T N 2.635 117.200 114.554 0.018 0.000 2.738 239 T HA 0.448 4.798 4.350 0.000 0.000 0.298 239 T C -0.084 174.603 174.700 -0.022 0.000 0.962 239 T CA 0.238 62.335 62.100 -0.004 0.000 0.972 239 T CB -0.248 68.609 68.868 -0.017 0.000 0.928 239 T HN 0.402 nan 8.240 nan 0.000 0.474 240 I N 4.793 125.332 120.570 -0.051 0.000 2.301 240 I HA 0.255 4.425 4.170 0.000 0.000 0.292 240 I C 1.201 177.186 176.117 -0.220 0.000 1.046 240 I CA -0.382 60.828 61.300 -0.150 0.000 1.282 240 I CB 0.537 38.411 38.000 -0.210 0.000 1.409 240 I HN 0.628 nan 8.210 nan 0.000 0.484 241 T N 1.217 115.651 114.554 -0.200 0.000 2.938 241 T HA 0.673 5.023 4.350 0.000 0.000 0.285 241 T C 0.762 175.338 174.700 -0.207 0.000 1.028 241 T CA -0.249 61.745 62.100 -0.178 0.000 1.005 241 T CB 1.725 70.537 68.868 -0.094 0.000 1.157 241 T HN 0.921 nan 8.240 nan 0.000 0.550 242 G N 0.516 109.232 108.800 -0.140 0.000 2.256 242 G HA2 -0.137 3.823 3.960 0.000 0.000 0.272 242 G HA3 -0.137 3.823 3.960 0.000 0.000 0.272 242 G C -0.260 174.559 174.900 -0.134 0.000 1.076 242 G CA 0.259 45.301 45.100 -0.096 0.000 0.882 242 G HN 0.848 nan 8.290 nan 0.000 0.497 243 L N -1.273 119.834 121.223 -0.194 0.000 2.334 243 L HA 0.731 5.071 4.340 0.000 0.000 0.270 243 L C 0.582 177.466 176.870 0.024 0.000 1.018 243 L CA -1.308 53.400 54.840 -0.219 0.000 0.811 243 L CB 1.214 42.907 42.059 -0.609 0.000 1.271 243 L HN 0.042 nan 8.230 nan 0.000 0.443 244 E N 1.497 121.847 120.200 0.250 0.000 2.366 244 E HA 0.225 4.575 4.350 0.000 0.000 0.266 244 E C -2.339 174.367 176.600 0.176 0.000 1.051 244 E CA -1.170 55.351 56.400 0.202 0.000 0.884 244 E CB 0.726 30.544 29.700 0.197 0.000 1.006 244 E HN 0.249 nan 8.360 nan 0.000 0.417 245 P HA 0.098 nan 4.420 nan 0.000 0.274 245 P C 0.048 177.381 177.300 0.055 0.000 1.246 245 P CA 0.225 63.359 63.100 0.058 0.000 0.795 245 P CB 0.701 32.419 31.700 0.031 0.000 1.006 246 G N 0.641 109.462 108.800 0.036 0.000 2.420 246 G HA2 -0.246 3.714 3.960 0.000 0.000 0.305 246 G HA3 -0.246 3.714 3.960 0.000 0.000 0.305 246 G C 0.014 174.921 174.900 0.011 0.000 0.971 246 G CA 0.594 45.704 45.100 0.017 0.000 0.843 246 G HN 0.558 nan 8.290 nan 0.000 0.512 247 T N -0.191 114.390 114.554 0.046 0.000 2.795 247 T HA 0.454 4.804 4.350 0.000 0.000 0.282 247 T C 0.116 174.790 174.700 -0.044 0.000 0.980 247 T CA -0.442 61.637 62.100 -0.035 0.000 1.012 247 T CB 1.997 70.834 68.868 -0.051 0.000 0.936 247 T HN 0.359 nan 8.240 nan 0.000 0.457 248 E N 3.150 123.269 120.200 -0.136 0.000 2.052 248 E HA 0.188 4.538 4.350 0.000 0.000 0.283 248 E C -1.073 175.440 176.600 -0.144 0.000 1.071 248 E CA -0.431 55.915 56.400 -0.090 0.000 0.851 248 E CB 0.314 29.966 29.700 -0.080 0.000 1.066 248 E HN 0.544 nan 8.360 nan 0.000 0.396 249 Y N 2.094 122.372 120.300 -0.037 0.000 2.335 249 Y HA 0.242 4.792 4.550 0.000 0.000 0.323 249 Y C 0.556 176.456 175.900 0.001 0.000 1.224 249 Y CA -0.382 57.730 58.100 0.020 0.000 1.241 249 Y CB 1.986 40.472 38.460 0.044 0.000 1.235 249 Y HN 0.289 nan 8.280 nan 0.000 0.492 250 T N 4.823 119.506 114.554 0.216 0.000 2.779 250 T HA 0.475 4.825 4.350 0.000 0.000 0.280 250 T C -0.618 174.114 174.700 0.053 0.000 0.987 250 T CA -0.546 61.585 62.100 0.052 0.000 0.966 250 T CB 0.277 69.127 68.868 -0.031 0.000 0.933 250 T HN 0.201 nan 8.240 nan 0.000 0.442 251 I N 3.547 124.107 120.570 -0.017 0.000 2.437 251 I HA 0.415 4.585 4.170 0.000 0.000 0.298 251 I C -0.781 175.191 176.117 -0.242 0.000 0.984 251 I CA -1.276 60.052 61.300 0.046 0.000 1.214 251 I CB 0.953 39.084 38.000 0.218 0.000 1.365 251 I HN 0.637 nan 8.210 nan 0.000 0.469 252 Y N 4.176 124.521 120.300 0.074 0.000 2.332 252 Y HA 0.469 5.019 4.550 0.000 0.000 0.326 252 Y C -0.097 175.763 175.900 -0.066 0.000 0.978 252 Y CA -0.956 57.147 58.100 0.005 0.000 1.205 252 Y CB 1.754 40.217 38.460 0.004 0.000 1.131 252 Y HN 0.171 nan 8.280 nan 0.000 0.462 253 V N 5.841 125.732 119.914 -0.038 0.000 2.350 253 V HA 0.467 4.587 4.120 0.000 0.000 0.276 253 V C -0.052 175.963 176.094 -0.133 0.000 1.028 253 V CA -0.603 61.550 62.300 -0.246 0.000 0.860 253 V CB 0.758 32.189 31.823 -0.653 0.000 0.990 253 V HN 0.605 nan 8.190 nan 0.000 0.453 254 I N 3.479 124.011 120.570 -0.063 0.000 2.646 254 I HA 0.775 4.945 4.170 0.000 0.000 0.299 254 I C 0.404 176.532 176.117 0.018 0.000 1.036 254 I CA -0.588 60.706 61.300 -0.009 0.000 1.074 254 I CB 2.084 40.081 38.000 -0.005 0.000 1.258 254 I HN 0.649 nan 8.210 nan 0.000 0.430 255 A N 5.588 128.392 122.820 -0.027 0.000 2.264 255 A HA 0.899 5.219 4.320 0.000 0.000 0.304 255 A C -1.055 176.446 177.584 -0.139 0.000 1.100 255 A CA -0.292 51.656 52.037 -0.148 0.000 0.839 255 A CB 0.766 19.675 19.000 -0.150 0.000 1.121 255 A HN 0.506 nan 8.150 nan 0.000 0.496 256 L N 0.513 121.612 121.223 -0.207 0.000 2.455 256 L HA 0.520 4.860 4.340 0.000 0.000 0.264 256 L C 0.117 176.907 176.870 -0.133 0.000 0.968 256 L CA -0.006 54.752 54.840 -0.135 0.000 0.827 256 L CB 2.047 44.039 42.059 -0.111 0.000 1.317 256 L HN 0.792 nan 8.230 nan 0.000 0.407 257 K N 2.931 123.279 120.400 -0.087 0.000 3.309 257 K HA 0.293 4.613 4.320 0.000 0.000 0.187 257 K C -0.728 175.841 176.600 -0.051 0.000 1.085 257 K CA -0.281 55.963 56.287 -0.071 0.000 0.867 257 K CB 0.094 32.557 32.500 -0.062 0.000 0.846 257 K HN 0.696 nan 8.250 nan 0.000 0.522 258 N N 2.168 120.839 118.700 -0.049 0.000 2.568 258 N HA -0.215 4.525 4.740 0.000 0.000 0.277 258 N C -0.739 174.752 175.510 -0.031 0.000 1.200 258 N CA 1.473 54.502 53.050 -0.036 0.000 0.702 258 N CB -1.489 36.980 38.487 -0.030 0.000 0.889 258 N HN 0.916 nan 8.380 nan 0.000 0.546 259 N N -1.716 116.965 118.700 -0.031 0.000 2.984 259 N HA -0.183 4.557 4.740 0.000 0.000 0.199 259 N C -1.104 174.390 175.510 -0.028 0.000 0.934 259 N CA 0.382 53.416 53.050 -0.027 0.000 1.043 259 N CB -0.452 38.022 38.487 -0.022 0.000 1.015 259 N HN 0.541 nan 8.380 nan 0.000 0.557 260 Q N 1.473 121.253 119.800 -0.033 0.000 2.394 260 Q HA 0.318 4.658 4.340 0.000 0.000 0.259 260 Q C -1.003 174.974 176.000 -0.038 0.000 1.021 260 Q CA -0.280 55.504 55.803 -0.031 0.000 0.805 260 Q CB 1.429 30.150 28.738 -0.029 0.000 1.226 260 Q HN 0.097 nan 8.270 nan 0.000 0.476 261 K N 1.629 122.010 120.400 -0.032 0.000 2.258 261 K HA 0.219 4.539 4.320 0.000 0.000 0.284 261 K C 0.342 176.926 176.600 -0.026 0.000 1.051 261 K CA -0.288 55.979 56.287 -0.034 0.000 0.923 261 K CB 0.991 33.472 32.500 -0.031 0.000 1.046 261 K HN 0.575 nan 8.250 nan 0.000 0.474 262 S N 1.652 117.335 115.700 -0.028 0.000 2.608 262 S HA 0.041 4.511 4.470 0.000 0.000 0.261 262 S C 0.334 174.932 174.600 -0.004 0.000 1.314 262 S CA -0.748 57.443 58.200 -0.015 0.000 0.992 262 S CB 0.919 64.110 63.200 -0.015 0.000 0.935 262 S HN 0.595 nan 8.310 nan 0.000 0.564 263 E N 1.469 121.673 120.200 0.006 0.000 2.425 263 E HA 0.282 4.632 4.350 0.000 0.000 0.258 263 E C -2.302 174.313 176.600 0.025 0.000 1.151 263 E CA -1.443 54.967 56.400 0.016 0.000 0.958 263 E CB 0.195 29.908 29.700 0.021 0.000 0.968 263 E HN 0.532 nan 8.360 nan 0.000 0.451 264 P HA 0.158 nan 4.420 nan 0.000 0.290 264 P C -0.908 176.431 177.300 0.065 0.000 1.276 264 P CA -0.335 62.813 63.100 0.079 0.000 0.808 264 P CB 0.736 32.537 31.700 0.168 0.000 0.966 265 L N 5.012 126.248 121.223 0.022 0.000 2.265 265 L HA 0.429 4.769 4.340 0.000 0.000 0.288 265 L C -0.189 176.664 176.870 -0.028 0.000 1.058 265 L CA -0.697 54.138 54.840 -0.008 0.000 0.809 265 L CB 0.112 42.142 42.059 -0.049 0.000 1.179 265 L HN 0.320 nan 8.230 nan 0.000 0.429 266 I N 3.577 124.130 120.570 -0.029 0.000 2.910 266 I HA 0.818 4.988 4.170 0.000 0.000 0.310 266 I C 0.320 176.413 176.117 -0.041 0.000 1.043 266 I CA -0.671 60.572 61.300 -0.094 0.000 1.053 266 I CB 2.134 40.063 38.000 -0.117 0.000 1.242 266 I HN 0.642 nan 8.210 nan 0.000 0.452 267 G N 2.237 111.015 108.800 -0.036 0.000 2.466 267 G HA2 0.599 4.559 3.960 0.000 0.000 0.291 267 G HA3 0.599 4.559 3.960 0.000 0.000 0.291 267 G C -1.934 173.070 174.900 0.173 0.000 1.460 267 G CA -0.959 44.227 45.100 0.144 0.000 0.791 267 G HN 0.775 nan 8.290 nan 0.000 0.505 268 R N -0.571 120.022 120.500 0.156 0.000 2.771 268 R HA 0.920 5.260 4.340 0.000 0.000 0.274 268 R C -1.252 174.837 176.300 -0.352 0.000 0.987 268 R CA -1.122 54.951 56.100 -0.045 0.000 0.908 268 R CB 2.543 32.817 30.300 -0.043 0.000 1.213 268 R HN 0.570 nan 8.270 nan 0.000 0.468 269 K N 0.802 120.916 120.400 -0.476 0.000 2.597 269 K HA 0.322 4.642 4.320 0.000 0.000 0.282 269 K C -2.016 174.413 176.600 -0.285 0.000 0.975 269 K CA -0.807 55.106 56.287 -0.623 0.000 0.867 269 K CB 2.416 34.001 32.500 -1.526 0.000 1.465 269 K HN 0.614 nan 8.250 nan 0.000 0.417 270 K N 1.085 121.370 120.400 -0.192 0.000 2.207 270 K HA 0.482 4.802 4.320 0.000 0.000 0.255 270 K C -0.527 176.045 176.600 -0.046 0.000 0.941 270 K CA -0.590 55.657 56.287 -0.066 0.000 0.825 270 K CB 1.289 33.758 32.500 -0.052 0.000 1.119 270 K HN 0.781 nan 8.250 nan 0.000 0.430 271 T N 0.000 114.568 114.554 0.023 0.000 3.816 271 T HA 0.000 4.350 4.350 0.000 0.000 0.228 271 T CA 0.000 62.105 62.100 0.009 0.000 1.349 271 T CB 0.000 68.896 68.868 0.047 0.000 0.612 271 T HN 0.000 nan 8.240 nan 0.000 0.658