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 2wpa_1_A DATA FIRST_RESID -3 DATA SEQUENCE PLVDMENFQK VEKIGEGTYG VVYKARNKLT GEVVALKKIR LDTETEGVPS DATA SEQUENCE TAIREISLLK ELNHPNIVKL LDVIHTENKL YLVFEFLHQD LKKFMDASAL DATA SEQUENCE TGIPLPLIKS YLFQLLQGLA FCHSHRVLHR DLKPQNLLIN TEGAIKLADF DATA SEQUENCE GLARAFGVPV RTYTHEVVTL WYRAPEILLG CKYYSTAVDI WSLGCIFAEM DATA SEQUENCE VTRRALFPGD SEIDQLFRIF RTLGTPDEVV WPGVTSMPDY KPSFPKWARQ DATA SEQUENCE DFSKVVPPLD EDGRSLLSQM LHYDPNKRIS AKAALAHPFF QDVTKPVPHL DATA SEQUENCE RL 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 0.000 177.323 177.300 0.038 0.000 1.155 -3 P CA 0.000 63.125 63.100 0.042 0.000 0.800 -3 P CB 0.000 31.733 31.700 0.055 0.000 0.726 -2 L N 0.131 121.369 121.223 0.026 0.000 2.446 -2 L HA 0.076 4.416 4.340 -0.000 0.000 0.219 -2 L C 2.071 178.934 176.870 -0.012 0.000 1.116 -2 L CA 0.817 55.667 54.840 0.017 0.000 0.844 -2 L CB -0.607 41.465 42.059 0.022 0.000 0.970 -2 L HN -0.105 nan 8.230 nan 0.000 0.457 -1 V N -0.309 119.592 119.914 -0.020 0.000 2.343 -1 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 -1 V C 2.130 178.179 176.094 -0.075 0.000 1.051 -1 V CA 1.812 64.086 62.300 -0.044 0.000 1.036 -1 V CB -0.496 31.302 31.823 -0.042 0.000 0.654 -1 V HN 0.412 nan 8.190 nan 0.000 0.451 0 D N -0.399 119.962 120.400 -0.065 0.000 2.097 0 D HA -0.141 4.499 4.640 -0.000 0.000 0.195 0 D C 2.163 178.390 176.300 -0.122 0.000 0.989 0 D CA 1.186 55.123 54.000 -0.104 0.000 0.827 0 D CB -0.224 40.559 40.800 -0.027 0.000 0.966 0 D HN 0.235 nan 8.370 nan 0.000 0.456 1 M N 0.343 119.914 119.600 -0.049 0.000 2.296 1 M HA -0.107 4.373 4.480 -0.000 0.000 0.265 1 M C 1.814 178.087 176.300 -0.045 0.000 1.064 1 M CA 0.926 56.200 55.300 -0.043 0.000 1.109 1 M CB -0.648 31.890 32.600 -0.102 0.000 1.396 1 M HN -0.042 nan 8.290 nan 0.000 0.430 2 E N 0.372 120.528 120.200 -0.073 0.000 2.435 2 E HA -0.046 4.304 4.350 -0.000 0.000 0.195 2 E C 1.172 177.707 176.600 -0.108 0.000 1.029 2 E CA 0.679 57.038 56.400 -0.068 0.000 0.865 2 E CB -0.102 29.565 29.700 -0.055 0.000 0.833 2 E HN 0.319 nan 8.360 nan 0.000 0.510 3 N N -0.200 118.376 118.700 -0.207 0.000 2.398 3 N HA 0.014 4.754 4.740 -0.000 0.000 0.188 3 N C -0.859 174.409 175.510 -0.402 0.000 1.122 3 N CA 0.270 53.132 53.050 -0.313 0.000 0.866 3 N CB 0.115 38.352 38.487 -0.417 0.000 0.970 3 N HN 0.067 nan 8.380 nan 0.000 0.462 4 F N 0.657 120.555 119.950 -0.086 0.000 2.443 4 F HA 0.349 4.876 4.527 -0.000 0.000 0.335 4 F C 0.552 176.300 175.800 -0.087 0.000 1.104 4 F CA -1.178 56.769 58.000 -0.088 0.000 1.013 4 F CB 1.456 40.387 39.000 -0.116 0.000 1.136 4 F HN -0.229 nan 8.300 nan 0.000 0.470 5 Q N 3.733 123.629 119.800 0.159 0.000 2.348 5 Q HA 0.303 4.643 4.340 -0.000 0.000 0.265 5 Q C -1.075 174.939 176.000 0.023 0.000 0.998 5 Q CA -0.531 55.303 55.803 0.051 0.000 0.831 5 Q CB 0.977 29.730 28.738 0.026 0.000 1.251 5 Q HN 0.475 nan 8.270 nan 0.000 0.456 6 K N 3.057 123.436 120.400 -0.035 0.000 2.379 6 K HA 0.125 4.445 4.320 -0.000 0.000 0.284 6 K C 0.137 176.717 176.600 -0.034 0.000 1.044 6 K CA -0.183 56.057 56.287 -0.077 0.000 0.974 6 K CB 1.160 33.529 32.500 -0.219 0.000 0.962 6 K HN 0.507 nan 8.250 nan 0.000 0.474 7 V N 2.280 122.191 119.914 -0.006 0.000 2.490 7 V HA -0.066 4.054 4.120 -0.000 0.000 0.238 7 V C 0.474 176.588 176.094 0.033 0.000 1.056 7 V CA 1.054 63.353 62.300 -0.001 0.000 1.075 7 V CB -0.176 31.626 31.823 -0.035 0.000 0.746 7 V HN 0.956 nan 8.190 nan 0.000 0.479 8 E N -0.406 119.845 120.200 0.085 0.000 2.401 8 E HA 0.318 4.668 4.350 -0.000 0.000 0.280 8 E C -1.147 175.589 176.600 0.227 0.000 1.039 8 E CA -0.876 55.602 56.400 0.130 0.000 0.814 8 E CB 1.762 31.511 29.700 0.083 0.000 1.275 8 E HN 0.092 nan 8.360 nan 0.000 0.448 9 K N 2.106 122.642 120.400 0.227 0.000 2.297 9 K HA 0.268 4.588 4.320 -0.000 0.000 0.286 9 K C 0.643 177.276 176.600 0.056 0.000 1.053 9 K CA -0.180 56.188 56.287 0.135 0.000 0.940 9 K CB 0.421 32.975 32.500 0.089 0.000 1.019 9 K HN 0.640 nan 8.250 nan 0.000 0.475 10 I N 0.223 120.805 120.570 0.020 0.000 4.240 10 I HA 0.437 4.607 4.170 -0.000 0.000 0.331 10 I C 0.308 176.436 176.117 0.018 0.000 1.381 10 I CA -0.604 60.728 61.300 0.053 0.000 1.136 10 I CB 1.093 39.169 38.000 0.128 0.000 1.137 10 I HN 0.561 nan 8.210 nan 0.000 0.411 11 G N 0.939 109.723 108.800 -0.027 0.000 2.655 11 G HA2 0.544 4.504 3.960 -0.000 0.000 0.296 11 G HA3 0.544 4.504 3.960 -0.000 0.000 0.296 11 G C -2.083 172.793 174.900 -0.040 0.000 1.485 11 G CA -0.375 44.729 45.100 0.006 0.000 0.869 11 G HN 0.217 nan 8.290 nan 0.000 0.540 12 E N -0.594 119.587 120.200 -0.031 0.000 2.390 12 E HA 0.703 5.053 4.350 -0.000 0.000 0.280 12 E C -0.190 176.229 176.600 -0.301 0.000 0.992 12 E CA -0.253 56.012 56.400 -0.224 0.000 0.790 12 E CB 2.406 32.003 29.700 -0.173 0.000 1.248 12 E HN 1.427 nan 8.360 nan 0.000 0.447 13 G N -0.073 108.337 108.800 -0.650 0.000 2.340 13 G HA2 0.115 4.075 3.960 -0.000 0.000 0.299 13 G HA3 0.115 4.075 3.960 -0.000 0.000 0.299 13 G C 0.200 174.807 174.900 -0.488 0.000 1.291 13 G CA 0.060 44.873 45.100 -0.479 0.000 0.841 13 G HN 0.382 nan 8.290 nan 0.000 0.500 14 T N 0.288 114.724 114.554 -0.197 0.000 2.849 14 T HA -0.140 4.210 4.350 -0.000 0.000 0.270 14 T C 1.979 176.612 174.700 -0.112 0.000 1.066 14 T CA 2.544 64.578 62.100 -0.111 0.000 1.130 14 T CB -0.498 68.364 68.868 -0.010 0.000 0.864 14 T HN 0.579 nan 8.240 nan 0.000 0.481 15 Y N 1.113 121.391 120.300 -0.037 0.000 2.439 15 Y HA 0.417 4.967 4.550 -0.000 0.000 0.292 15 Y C 1.229 177.103 175.900 -0.044 0.000 1.130 15 Y CA -0.061 58.018 58.100 -0.035 0.000 1.254 15 Y CB -0.517 37.923 38.460 -0.034 0.000 1.000 15 Y HN 0.273 nan 8.280 nan 0.000 0.554 16 G N -0.195 108.245 108.800 -0.600 0.000 2.236 16 G HA2 0.158 4.118 3.960 -0.000 0.000 0.231 16 G HA3 0.158 4.118 3.960 -0.000 0.000 0.231 16 G C -1.694 172.859 174.900 -0.579 0.000 1.334 16 G CA -0.521 44.347 45.100 -0.385 0.000 1.137 16 G HN 0.274 nan 8.290 nan 0.000 0.482 17 V N -0.423 119.334 119.914 -0.263 0.000 2.914 17 V HA 0.775 4.895 4.120 -0.000 0.000 0.314 17 V C -0.151 175.838 176.094 -0.176 0.000 1.084 17 V CA -0.761 61.360 62.300 -0.298 0.000 0.963 17 V CB 1.907 33.472 31.823 -0.429 0.000 1.025 17 V HN 0.978 nan 8.190 nan 0.000 0.432 18 V N 2.830 122.606 119.914 -0.230 0.000 2.487 18 V HA 0.505 4.625 4.120 -0.000 0.000 0.298 18 V C -1.320 174.596 176.094 -0.298 0.000 1.028 18 V CA -0.668 61.548 62.300 -0.141 0.000 0.860 18 V CB 1.470 33.293 31.823 -0.000 0.000 0.991 18 V HN 0.749 nan 8.190 nan 0.000 0.427 19 Y N 2.720 123.076 120.300 0.093 0.000 2.377 19 Y HA 0.478 5.028 4.550 -0.000 0.000 0.339 19 Y C 0.420 176.350 175.900 0.050 0.000 1.011 19 Y CA -0.717 57.422 58.100 0.064 0.000 1.093 19 Y CB 1.579 40.068 38.460 0.049 0.000 1.201 19 Y HN 0.506 nan 8.280 nan 0.000 0.455 20 K N 2.223 122.737 120.400 0.190 0.000 2.326 20 K HA 0.669 4.989 4.320 -0.000 0.000 0.275 20 K C -0.809 175.800 176.600 0.015 0.000 1.018 20 K CA -0.007 56.312 56.287 0.054 0.000 0.962 20 K CB 0.360 32.812 32.500 -0.080 0.000 0.953 20 K HN 0.844 nan 8.250 nan 0.000 0.475 21 A N 3.723 126.510 122.820 -0.056 0.000 2.602 21 A HA 0.563 4.883 4.320 -0.000 0.000 0.290 21 A C -1.511 176.064 177.584 -0.015 0.000 1.114 21 A CA -0.869 51.142 52.037 -0.043 0.000 0.683 21 A CB 1.491 20.435 19.000 -0.093 0.000 1.281 21 A HN 0.782 nan 8.150 nan 0.000 0.416 22 R N 0.858 121.403 120.500 0.075 0.000 2.670 22 R HA 0.352 4.692 4.340 -0.000 0.000 0.289 22 R C -1.077 175.376 176.300 0.255 0.000 0.965 22 R CA -0.716 55.450 56.100 0.109 0.000 0.899 22 R CB 1.254 31.576 30.300 0.037 0.000 1.173 22 R HN 0.816 nan 8.270 nan 0.000 0.456 23 N N 3.102 121.937 118.700 0.225 0.000 2.420 23 N HA 0.013 4.753 4.740 -0.000 0.000 0.262 23 N C 0.089 175.589 175.510 -0.017 0.000 1.144 23 N CA 0.347 53.434 53.050 0.063 0.000 0.952 23 N CB 1.107 39.609 38.487 0.025 0.000 1.081 23 N HN 0.586 nan 8.380 nan 0.000 0.480 24 K N 3.130 123.488 120.400 -0.069 0.000 2.288 24 K HA 0.004 4.324 4.320 -0.000 0.000 0.201 24 K C 1.391 177.954 176.600 -0.060 0.000 1.048 24 K CA 0.811 57.067 56.287 -0.053 0.000 0.956 24 K CB 0.369 32.832 32.500 -0.061 0.000 0.746 24 K HN 0.534 nan 8.250 nan 0.000 0.461 25 L N 0.093 121.264 121.223 -0.087 0.000 2.202 25 L HA -0.053 4.287 4.340 -0.000 0.000 0.205 25 L C 2.412 179.253 176.870 -0.049 0.000 1.083 25 L CA 1.184 55.982 54.840 -0.071 0.000 0.790 25 L CB -0.231 41.773 42.059 -0.092 0.000 0.942 25 L HN 0.234 nan 8.230 nan 0.000 0.452 26 T N -4.878 109.649 114.554 -0.045 0.000 2.990 26 T HA 0.258 4.608 4.350 -0.000 0.000 0.250 26 T C 1.502 176.197 174.700 -0.007 0.000 1.041 26 T CA 0.543 62.629 62.100 -0.023 0.000 1.010 26 T CB 0.834 69.690 68.868 -0.019 0.000 1.003 26 T HN 0.368 nan 8.240 nan 0.000 0.499 27 G N 1.468 110.266 108.800 -0.003 0.000 2.179 27 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 27 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 27 G C -0.143 174.770 174.900 0.022 0.000 0.977 27 G CA 0.262 45.366 45.100 0.007 0.000 0.641 27 G HN 0.829 nan 8.290 nan 0.000 0.533 28 E N 0.481 120.704 120.200 0.039 0.000 2.415 28 E HA 0.367 4.717 4.350 -0.000 0.000 0.263 28 E C 0.541 177.181 176.600 0.067 0.000 0.995 28 E CA -0.280 56.154 56.400 0.057 0.000 0.915 28 E CB 0.611 30.357 29.700 0.078 0.000 0.951 28 E HN 0.170 nan 8.360 nan 0.000 0.449 29 V N 4.535 124.470 119.914 0.034 0.000 2.686 29 V HA 0.395 4.515 4.120 -0.000 0.000 0.295 29 V C 0.118 176.233 176.094 0.035 0.000 1.057 29 V CA -0.396 61.895 62.300 -0.015 0.000 1.012 29 V CB 1.588 33.348 31.823 -0.105 0.000 1.006 29 V HN 0.502 nan 8.190 nan 0.000 0.477 30 V N 1.851 121.769 119.914 0.007 0.000 3.147 30 V HA 0.743 4.863 4.120 -0.000 0.000 0.299 30 V C -0.526 175.612 176.094 0.073 0.000 1.302 30 V CA -0.522 61.812 62.300 0.057 0.000 1.015 30 V CB 2.404 34.224 31.823 -0.006 0.000 1.086 30 V HN 1.046 nan 8.190 nan 0.000 0.437 31 A N 4.384 127.299 122.820 0.159 0.000 2.271 31 A HA 0.855 5.175 4.320 -0.000 0.000 0.317 31 A C -1.011 176.664 177.584 0.151 0.000 1.245 31 A CA -0.392 51.756 52.037 0.185 0.000 0.857 31 A CB 0.526 19.651 19.000 0.208 0.000 1.175 31 A HN 0.735 nan 8.150 nan 0.000 0.512 32 L N 2.646 123.941 121.223 0.121 0.000 2.265 32 L HA 0.399 4.739 4.340 -0.000 0.000 0.289 32 L C 0.264 177.291 176.870 0.262 0.000 1.033 32 L CA -0.485 54.452 54.840 0.161 0.000 0.814 32 L CB 1.422 43.547 42.059 0.110 0.000 1.203 32 L HN 0.767 nan 8.230 nan 0.000 0.423 33 K N 4.535 125.113 120.400 0.296 0.000 2.253 33 K HA 0.255 4.575 4.320 -0.000 0.000 0.277 33 K C -0.516 176.203 176.600 0.199 0.000 1.053 33 K CA -0.552 55.880 56.287 0.242 0.000 0.892 33 K CB 0.898 33.567 32.500 0.281 0.000 1.102 33 K HN 0.358 nan 8.250 nan 0.000 0.469 34 K N 5.838 126.308 120.400 0.116 0.000 2.240 34 K HA 0.319 4.639 4.320 -0.000 0.000 0.271 34 K C -1.079 175.469 176.600 -0.086 0.000 1.018 34 K CA -0.521 55.709 56.287 -0.094 0.000 0.874 34 K CB 0.707 33.196 32.500 -0.019 0.000 1.098 34 K HN 0.582 nan 8.250 nan 0.000 0.458 35 I N 4.906 125.388 120.570 -0.147 0.000 2.389 35 I HA 0.339 4.509 4.170 -0.000 0.000 0.288 35 I C 0.206 176.253 176.117 -0.117 0.000 0.999 35 I CA -1.027 60.225 61.300 -0.080 0.000 1.129 35 I CB 1.496 39.472 38.000 -0.040 0.000 1.288 35 I HN 0.453 nan 8.210 nan 0.000 0.444 36 R N 5.932 126.383 120.500 -0.083 0.000 2.438 36 R HA 0.310 4.650 4.340 -0.000 0.000 0.287 36 R C 0.583 176.858 176.300 -0.041 0.000 1.077 36 R CA -0.156 55.905 56.100 -0.064 0.000 1.034 36 R CB 1.297 31.569 30.300 -0.047 0.000 0.993 36 R HN 0.708 nan 8.270 nan 0.000 0.459 37 L N 1.298 122.505 121.223 -0.027 0.000 2.515 37 L HA 0.044 4.384 4.340 -0.000 0.000 0.223 37 L C 0.824 177.697 176.870 0.005 0.000 1.079 37 L CA 0.387 55.223 54.840 -0.006 0.000 0.857 37 L CB 0.081 42.148 42.059 0.014 0.000 1.050 37 L HN 0.468 nan 8.230 nan 0.000 0.476 38 D N -0.272 120.130 120.400 0.004 0.000 2.352 38 D HA -0.060 4.580 4.640 -0.000 0.000 0.232 38 D C 1.594 177.896 176.300 0.002 0.000 1.055 38 D CA 0.645 54.649 54.000 0.007 0.000 0.891 38 D CB 0.230 41.035 40.800 0.009 0.000 0.897 38 D HN 0.244 nan 8.370 nan 0.000 0.529 39 T N 0.542 115.094 114.554 -0.003 0.000 2.978 39 T HA -0.036 4.314 4.350 -0.000 0.000 0.262 39 T C 1.369 176.067 174.700 -0.003 0.000 1.063 39 T CA 0.850 62.946 62.100 -0.007 0.000 1.140 39 T CB 0.282 69.141 68.868 -0.015 0.000 0.886 39 T HN 0.049 nan 8.240 nan 0.000 0.470 40 E N 0.105 120.305 120.200 0.001 0.000 2.606 40 E HA 0.128 4.478 4.350 -0.000 0.000 0.224 40 E C 0.539 177.143 176.600 0.008 0.000 0.930 40 E CA 0.128 56.530 56.400 0.003 0.000 1.125 40 E CB 0.325 30.028 29.700 0.004 0.000 1.123 40 E HN 0.429 nan 8.360 nan 0.000 0.522 41 T N -0.357 114.203 114.554 0.010 0.000 3.398 41 T HA -0.281 4.069 4.350 -0.000 0.000 0.408 41 T C 0.604 175.314 174.700 0.017 0.000 0.769 41 T CA 1.081 63.191 62.100 0.016 0.000 2.018 41 T CB -1.194 67.682 68.868 0.015 0.000 1.703 41 T HN 0.075 nan 8.240 nan 0.000 0.639 42 E N 0.432 120.643 120.200 0.017 0.000 2.558 42 E HA 0.496 4.846 4.350 -0.000 0.000 0.205 42 E C 1.305 177.919 176.600 0.024 0.000 1.006 42 E CA 0.844 57.255 56.400 0.018 0.000 0.961 42 E CB 0.268 29.977 29.700 0.015 0.000 1.044 42 E HN 1.196 nan 8.360 nan 0.000 0.465 43 G N -0.549 108.269 108.800 0.031 0.000 2.615 43 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 43 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 43 G C -0.546 174.376 174.900 0.037 0.000 1.339 43 G CA -0.512 44.615 45.100 0.044 0.000 0.884 43 G HN 0.168 nan 8.290 nan 0.000 0.559 44 V N 2.949 122.888 119.914 0.043 0.000 2.485 44 V HA 0.333 4.453 4.120 -0.000 0.000 0.287 44 V C -1.173 174.928 176.094 0.011 0.000 1.022 44 V CA -0.150 62.155 62.300 0.008 0.000 1.067 44 V CB 0.724 32.550 31.823 0.005 0.000 0.967 44 V HN 0.651 nan 8.190 nan 0.000 0.479 45 P HA 0.127 nan 4.420 nan 0.000 0.267 45 P C 0.892 178.205 177.300 0.022 0.000 1.200 45 P CA 0.084 63.194 63.100 0.017 0.000 0.772 45 P CB 0.548 32.260 31.700 0.019 0.000 0.855 46 S N 0.576 116.293 115.700 0.029 0.000 2.400 46 S HA -0.174 4.296 4.470 -0.000 0.000 0.232 46 S C 1.915 176.537 174.600 0.036 0.000 1.025 46 S CA 1.868 60.088 58.200 0.032 0.000 0.993 46 S CB -0.768 62.455 63.200 0.037 0.000 0.808 46 S HN 0.653 nan 8.310 nan 0.000 0.478 47 T N 1.382 115.960 114.554 0.038 0.000 2.867 47 T HA 0.053 4.403 4.350 -0.000 0.000 0.268 47 T C 1.830 176.555 174.700 0.042 0.000 1.057 47 T CA 1.206 63.331 62.100 0.040 0.000 1.136 47 T CB -0.330 68.563 68.868 0.043 0.000 0.874 47 T HN 0.428 nan 8.240 nan 0.000 0.466 48 A N 1.455 124.295 122.820 0.034 0.000 1.898 48 A HA 0.132 4.452 4.320 -0.000 0.000 0.214 48 A C 2.196 179.793 177.584 0.022 0.000 1.183 48 A CA 0.786 52.840 52.037 0.028 0.000 0.622 48 A CB -0.505 18.497 19.000 0.002 0.000 0.824 48 A HN 0.494 nan 8.150 nan 0.000 0.444 49 I N 0.105 120.687 120.570 0.019 0.000 2.113 49 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 49 I C 2.604 178.738 176.117 0.029 0.000 1.064 49 I CA 1.968 63.281 61.300 0.022 0.000 1.320 49 I CB -1.289 36.726 38.000 0.026 0.000 1.028 49 I HN 0.349 nan 8.210 nan 0.000 0.406 50 R N 0.215 120.739 120.500 0.040 0.000 2.075 50 R HA -0.173 4.167 4.340 -0.000 0.000 0.232 50 R C 2.257 178.597 176.300 0.066 0.000 1.126 50 R CA 1.341 57.472 56.100 0.052 0.000 0.963 50 R CB -0.292 30.042 30.300 0.056 0.000 0.858 50 R HN 0.454 nan 8.270 nan 0.000 0.435 51 E N 0.920 121.165 120.200 0.075 0.000 2.051 51 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 51 E C 1.812 178.432 176.600 0.034 0.000 0.991 51 E CA 1.248 57.710 56.400 0.103 0.000 0.799 51 E CB -0.004 29.779 29.700 0.138 0.000 0.748 51 E HN 0.248 nan 8.360 nan 0.000 0.449 52 I N 0.990 121.567 120.570 0.012 0.000 2.113 52 I HA -0.280 3.890 4.170 -0.000 0.000 0.238 52 I C 2.775 178.870 176.117 -0.036 0.000 1.070 52 I CA 1.393 62.672 61.300 -0.037 0.000 1.332 52 I CB -0.514 37.465 38.000 -0.035 0.000 1.044 52 I HN 0.250 nan 8.210 nan 0.000 0.402 53 S N 1.393 117.088 115.700 -0.009 0.000 2.370 53 S HA -0.157 4.313 4.470 -0.000 0.000 0.226 53 S C 1.985 176.580 174.600 -0.008 0.000 1.033 53 S CA 1.148 59.346 58.200 -0.004 0.000 1.011 53 S CB -0.878 62.329 63.200 0.012 0.000 0.852 53 S HN 0.405 nan 8.310 nan 0.000 0.457 54 L N -0.238 120.985 121.223 -0.001 0.000 2.131 54 L HA 0.121 4.461 4.340 -0.000 0.000 0.206 54 L C 2.537 179.359 176.870 -0.079 0.000 1.087 54 L CA 0.421 55.262 54.840 0.001 0.000 0.767 54 L CB -0.440 41.660 42.059 0.068 0.000 0.917 54 L HN 0.287 nan 8.230 nan 0.000 0.441 55 L N 0.821 121.955 121.223 -0.149 0.000 2.156 55 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 55 L C 2.447 179.222 176.870 -0.159 0.000 1.095 55 L CA 1.665 56.346 54.840 -0.265 0.000 0.770 55 L CB -0.620 41.280 42.059 -0.265 0.000 0.914 55 L HN 0.312 nan 8.230 nan 0.000 0.439 56 K N -1.401 118.938 120.400 -0.102 0.000 2.525 56 K HA -0.035 4.285 4.320 -0.000 0.000 0.192 56 K C 1.159 177.739 176.600 -0.033 0.000 1.029 56 K CA 0.682 56.926 56.287 -0.072 0.000 1.029 56 K CB -0.068 32.395 32.500 -0.062 0.000 0.814 56 K HN 0.373 nan 8.250 nan 0.000 0.503 57 E N 0.995 121.184 120.200 -0.019 0.000 2.250 57 E HA 0.078 4.428 4.350 -0.000 0.000 0.192 57 E C 0.113 176.747 176.600 0.056 0.000 0.986 57 E CA 0.214 56.632 56.400 0.030 0.000 0.849 57 E CB 0.217 29.947 29.700 0.048 0.000 0.797 57 E HN 0.302 nan 8.360 nan 0.000 0.482 58 L N 2.481 123.709 121.223 0.009 0.000 2.270 58 L HA 0.267 4.607 4.340 -0.000 0.000 0.286 58 L C -0.312 176.539 176.870 -0.031 0.000 1.059 58 L CA -0.517 54.362 54.840 0.064 0.000 0.839 58 L CB 0.257 42.314 42.059 -0.003 0.000 1.221 58 L HN -0.089 nan 8.230 nan 0.000 0.431 59 N N 2.847 121.521 118.700 -0.043 0.000 2.511 59 N HA 0.304 5.044 4.740 -0.000 0.000 0.249 59 N C -1.045 174.202 175.510 -0.437 0.000 0.971 59 N CA -0.295 52.651 53.050 -0.174 0.000 0.938 59 N CB 0.595 39.026 38.487 -0.093 0.000 1.131 59 N HN 0.476 nan 8.380 nan 0.000 0.505 60 H N 2.960 121.711 119.070 -0.531 0.000 3.046 60 H HA 0.287 4.843 4.556 -0.000 0.000 0.363 60 H C -2.291 172.834 175.328 -0.339 0.000 1.203 60 H CA -1.515 54.143 56.048 -0.650 0.000 1.169 60 H CB 2.335 31.488 29.762 -1.016 0.000 1.851 60 H HN 0.363 nan 8.280 nan 0.000 0.546 61 P HA -0.026 nan 4.420 nan 0.000 0.221 61 P C -0.021 177.203 177.300 -0.127 0.000 1.145 61 P CA 1.272 64.164 63.100 -0.347 0.000 0.795 61 P CB 0.258 31.723 31.700 -0.390 0.000 0.775 62 N N -1.103 117.645 118.700 0.079 0.000 2.273 62 N HA 0.229 4.969 4.740 -0.000 0.000 0.231 62 N C -0.254 175.297 175.510 0.069 0.000 1.134 62 N CA -0.111 52.989 53.050 0.083 0.000 0.856 62 N CB 0.321 38.866 38.487 0.097 0.000 1.068 62 N HN 0.113 nan 8.380 nan 0.000 0.510 63 I N 0.942 121.544 120.570 0.053 0.000 2.498 63 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 63 I C -0.103 176.015 176.117 0.002 0.000 1.032 63 I CA -1.232 60.096 61.300 0.046 0.000 1.073 63 I CB 2.182 40.188 38.000 0.010 0.000 1.251 63 I HN -0.235 nan 8.210 nan 0.000 0.426 64 V N 5.789 125.726 119.914 0.038 0.000 2.694 64 V HA -0.010 4.110 4.120 -0.000 0.000 0.306 64 V C 0.526 176.655 176.094 0.059 0.000 1.054 64 V CA -0.271 62.058 62.300 0.049 0.000 1.161 64 V CB -0.238 31.632 31.823 0.078 0.000 0.916 64 V HN 0.661 nan 8.190 nan 0.000 0.490 65 K N 4.340 124.774 120.400 0.057 0.000 2.297 65 K HA 0.431 4.751 4.320 -0.000 0.000 0.286 65 K C -0.587 176.031 176.600 0.030 0.000 1.053 65 K CA -0.718 55.576 56.287 0.012 0.000 0.940 65 K CB 1.107 33.600 32.500 -0.012 0.000 1.019 65 K HN 0.440 nan 8.250 nan 0.000 0.475 66 L N 4.715 125.868 121.223 -0.116 0.000 2.290 66 L HA 0.124 4.463 4.340 -0.000 0.000 0.284 66 L C 0.366 177.100 176.870 -0.226 0.000 1.078 66 L CA 0.319 54.935 54.840 -0.373 0.000 0.815 66 L CB 0.499 42.289 42.059 -0.448 0.000 1.162 66 L HN 0.736 nan 8.230 nan 0.000 0.435 67 L N 2.899 123.997 121.223 -0.209 0.000 2.357 67 L HA 0.352 4.692 4.340 -0.000 0.000 0.211 67 L C -0.091 176.739 176.870 -0.067 0.000 1.075 67 L CA 0.262 55.051 54.840 -0.084 0.000 0.830 67 L CB 0.119 42.169 42.059 -0.014 0.000 0.996 67 L HN 0.659 nan 8.230 nan 0.000 0.467 68 D N -2.062 118.276 120.400 -0.104 0.000 2.728 68 D HA 0.328 4.968 4.640 -0.000 0.000 0.249 68 D C -1.575 174.686 176.300 -0.065 0.000 1.225 68 D CA -0.143 53.831 54.000 -0.042 0.000 0.748 68 D CB 2.532 43.357 40.800 0.043 0.000 1.326 68 D HN -0.364 nan 8.370 nan 0.000 0.426 69 V N 2.154 122.061 119.914 -0.013 0.000 2.577 69 V HA 0.573 4.693 4.120 -0.000 0.000 0.303 69 V C -0.333 175.811 176.094 0.084 0.000 1.042 69 V CA -0.582 61.726 62.300 0.014 0.000 0.872 69 V CB 1.652 33.469 31.823 -0.011 0.000 0.998 69 V HN 0.411 nan 8.190 nan 0.000 0.423 70 I N 3.743 124.399 120.570 0.144 0.000 2.389 70 I HA 0.416 4.586 4.170 -0.000 0.000 0.288 70 I C -0.239 176.030 176.117 0.254 0.000 0.999 70 I CA -0.055 61.363 61.300 0.196 0.000 1.129 70 I CB 1.309 39.434 38.000 0.208 0.000 1.288 70 I HN 0.650 nan 8.210 nan 0.000 0.444 71 H N 5.098 124.238 119.070 0.116 0.000 2.718 71 H HA 0.414 4.970 4.556 -0.000 0.000 0.295 71 H C 0.089 175.471 175.328 0.090 0.000 1.051 71 H CA -0.563 55.541 56.048 0.093 0.000 1.260 71 H CB 0.719 30.515 29.762 0.057 0.000 1.403 71 H HN 0.746 nan 8.280 nan 0.000 0.488 72 T N 0.261 115.007 114.554 0.321 0.000 2.891 72 T HA 0.119 4.469 4.350 -0.000 0.000 0.294 72 T C 1.159 175.972 174.700 0.189 0.000 1.065 72 T CA -0.674 61.546 62.100 0.200 0.000 0.936 72 T CB 1.036 70.014 68.868 0.183 0.000 1.415 72 T HN 0.633 nan 8.240 nan 0.000 0.572 73 E N 0.257 120.520 120.200 0.106 0.000 2.358 73 E HA 0.022 4.372 4.350 -0.000 0.000 0.195 73 E C 1.162 177.816 176.600 0.090 0.000 1.010 73 E CA 0.456 56.899 56.400 0.071 0.000 0.856 73 E CB 0.039 29.761 29.700 0.038 0.000 0.795 73 E HN 0.532 nan 8.360 nan 0.000 0.504 74 N N -0.004 118.754 118.700 0.096 0.000 2.166 74 N HA 0.073 4.813 4.740 -0.000 0.000 0.222 74 N C -0.310 175.227 175.510 0.045 0.000 1.282 74 N CA 0.106 53.197 53.050 0.067 0.000 0.890 74 N CB 1.019 39.535 38.487 0.049 0.000 1.114 74 N HN -0.123 nan 8.380 nan 0.000 0.494 75 K N 0.929 121.365 120.400 0.059 0.000 2.259 75 K HA 0.518 4.838 4.320 -0.000 0.000 0.249 75 K C -1.232 175.337 176.600 -0.051 0.000 0.942 75 K CA -0.491 55.768 56.287 -0.047 0.000 0.816 75 K CB 2.396 34.853 32.500 -0.072 0.000 1.155 75 K HN -0.118 nan 8.250 nan 0.000 0.428 76 L N 2.712 123.812 121.223 -0.205 0.000 2.381 76 L HA 0.493 4.833 4.340 -0.000 0.000 0.274 76 L C -1.859 174.870 176.870 -0.234 0.000 0.988 76 L CA -0.372 54.360 54.840 -0.179 0.000 0.824 76 L CB 0.890 42.801 42.059 -0.245 0.000 1.263 76 L HN 0.559 nan 8.230 nan 0.000 0.410 77 Y N 5.216 125.529 120.300 0.021 0.000 2.341 77 Y HA 0.601 5.151 4.550 -0.000 0.000 0.338 77 Y C -0.482 175.427 175.900 0.015 0.000 0.965 77 Y CA -0.704 57.424 58.100 0.046 0.000 1.108 77 Y CB 1.630 40.126 38.460 0.060 0.000 1.180 77 Y HN 0.367 nan 8.280 nan 0.000 0.458 78 L N 4.431 125.755 121.223 0.168 0.000 2.295 78 L HA 0.651 4.991 4.340 -0.000 0.000 0.285 78 L C -0.750 176.136 176.870 0.026 0.000 1.035 78 L CA -1.228 53.622 54.840 0.017 0.000 0.806 78 L CB 1.217 43.266 42.059 -0.016 0.000 1.214 78 L HN 0.281 nan 8.230 nan 0.000 0.426 79 V N 3.147 122.980 119.914 -0.136 0.000 2.370 79 V HA 0.447 4.567 4.120 -0.000 0.000 0.283 79 V C -0.315 175.679 176.094 -0.166 0.000 1.023 79 V CA -0.254 62.001 62.300 -0.076 0.000 0.857 79 V CB 1.003 32.797 31.823 -0.048 0.000 0.985 79 V HN 0.417 nan 8.190 nan 0.000 0.443 80 F N 1.917 121.860 119.950 -0.011 0.000 2.575 80 F HA 0.504 5.031 4.527 -0.000 0.000 0.330 80 F C 0.778 176.583 175.800 0.008 0.000 1.056 80 F CA -1.014 56.981 58.000 -0.008 0.000 0.964 80 F CB 1.333 40.323 39.000 -0.016 0.000 1.258 80 F HN 0.641 nan 8.300 nan 0.000 0.484 81 E N 0.791 121.123 120.200 0.220 0.000 2.422 81 E HA 0.089 4.439 4.350 -0.000 0.000 0.260 81 E C -1.333 175.355 176.600 0.147 0.000 1.108 81 E CA -0.341 56.144 56.400 0.140 0.000 0.943 81 E CB 0.818 30.563 29.700 0.074 0.000 0.961 81 E HN 0.487 nan 8.360 nan 0.000 0.443 82 F N 2.033 121.967 119.950 -0.027 0.000 2.420 82 F HA 0.466 4.993 4.527 -0.000 0.000 0.342 82 F C -1.495 174.208 175.800 -0.161 0.000 1.113 82 F CA -0.876 57.074 58.000 -0.083 0.000 1.059 82 F CB 0.775 39.721 39.000 -0.089 0.000 1.128 82 F HN 0.355 nan 8.300 nan 0.000 0.475 83 L N 5.942 126.509 121.223 -1.093 0.000 2.354 83 L HA 0.360 4.700 4.340 -0.000 0.000 0.269 83 L C 1.058 177.142 176.870 -1.310 0.000 1.005 83 L CA -0.655 53.586 54.840 -0.999 0.000 0.819 83 L CB 1.807 43.587 42.059 -0.466 0.000 1.311 83 L HN 0.624 nan 8.230 nan 0.000 0.423 84 H N 0.286 119.011 119.070 -0.576 0.000 2.389 84 H HA -0.026 4.530 4.556 -0.000 0.000 0.299 84 H C 0.276 175.492 175.328 -0.187 0.000 1.081 84 H CA 0.997 56.886 56.048 -0.265 0.000 1.345 84 H CB 0.548 30.298 29.762 -0.020 0.000 1.393 84 H HN 0.552 nan 8.280 nan 0.000 0.520 85 Q N 0.711 120.460 119.800 -0.085 0.000 2.590 85 Q HA 0.230 4.570 4.340 -0.000 0.000 0.295 85 Q C -1.909 174.027 176.000 -0.107 0.000 0.973 85 Q CA -0.872 54.897 55.803 -0.057 0.000 0.768 85 Q CB 2.214 30.964 28.738 0.021 0.000 1.479 85 Q HN 0.206 nan 8.270 nan 0.000 0.419 86 D N 0.371 120.733 120.400 -0.062 0.000 2.340 86 D HA 0.212 4.852 4.640 -0.000 0.000 0.243 86 D C 0.233 176.529 176.300 -0.007 0.000 0.988 86 D CA -0.706 53.249 54.000 -0.076 0.000 0.959 86 D CB 0.889 41.642 40.800 -0.078 0.000 1.226 86 D HN 0.504 nan 8.370 nan 0.000 0.509 87 L N 0.646 121.851 121.223 -0.030 0.000 2.141 87 L HA 0.024 4.364 4.340 -0.000 0.000 0.209 87 L C 2.129 179.071 176.870 0.120 0.000 1.094 87 L CA 1.690 56.566 54.840 0.061 0.000 0.763 87 L CB -0.728 41.323 42.059 -0.015 0.000 0.908 87 L HN 0.669 nan 8.230 nan 0.000 0.437 88 K N -0.314 120.119 120.400 0.055 0.000 2.032 88 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 88 K C 2.079 178.725 176.600 0.076 0.000 1.048 88 K CA 1.837 58.163 56.287 0.064 0.000 0.927 88 K CB -0.047 32.474 32.500 0.034 0.000 0.712 88 K HN 0.298 nan 8.250 nan 0.000 0.441 89 K N -0.419 120.027 120.400 0.076 0.000 2.103 89 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 89 K C 2.000 178.667 176.600 0.111 0.000 1.052 89 K CA 1.227 57.559 56.287 0.075 0.000 0.945 89 K CB -0.220 32.319 32.500 0.065 0.000 0.722 89 K HN 0.135 nan 8.250 nan 0.000 0.443 90 F N 1.739 121.691 119.950 0.003 0.000 2.146 90 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 90 F C 2.007 177.821 175.800 0.024 0.000 1.096 90 F CA 1.360 59.368 58.000 0.013 0.000 1.275 90 F CB -0.081 38.944 39.000 0.041 0.000 1.008 90 F HN -0.095 nan 8.300 nan 0.000 0.480 91 M N -0.151 119.461 119.600 0.020 0.000 2.086 91 M HA -0.244 4.236 4.480 -0.000 0.000 0.261 91 M C 2.191 178.424 176.300 -0.113 0.000 1.067 91 M CA 2.067 57.321 55.300 -0.077 0.000 1.116 91 M CB -0.826 31.804 32.600 0.049 0.000 1.348 91 M HN 0.211 nan 8.290 nan 0.000 0.407 92 D N 0.470 120.842 120.400 -0.046 0.000 2.104 92 D HA -0.147 4.493 4.640 -0.000 0.000 0.194 92 D C 1.756 178.004 176.300 -0.086 0.000 0.994 92 D CA 1.722 55.697 54.000 -0.041 0.000 0.830 92 D CB 0.191 40.990 40.800 -0.002 0.000 0.959 92 D HN 0.333 nan 8.370 nan 0.000 0.452 93 A N -0.143 122.607 122.820 -0.118 0.000 2.121 93 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 93 A C 2.127 179.576 177.584 -0.224 0.000 1.154 93 A CA 0.973 52.922 52.037 -0.147 0.000 0.679 93 A CB -0.046 18.877 19.000 -0.129 0.000 0.795 93 A HN 0.178 nan 8.150 nan 0.000 0.458 94 S N -0.564 114.946 115.700 -0.317 0.000 2.597 94 S HA 0.384 4.854 4.470 -0.000 0.000 0.224 94 S C 1.788 176.282 174.600 -0.177 0.000 0.955 94 S CA 0.323 58.330 58.200 -0.323 0.000 0.933 94 S CB 0.176 63.053 63.200 -0.538 0.000 0.788 94 S HN 0.712 nan 8.310 nan 0.000 0.488 95 A N 1.682 124.426 122.820 -0.128 0.000 1.908 95 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 95 A C 2.012 179.556 177.584 -0.067 0.000 1.181 95 A CA 1.331 53.318 52.037 -0.084 0.000 0.627 95 A CB -0.574 18.390 19.000 -0.059 0.000 0.818 95 A HN 0.480 nan 8.150 nan 0.000 0.445 96 L N 0.160 121.348 121.223 -0.059 0.000 2.027 96 L HA -0.095 4.245 4.340 -0.000 0.000 0.206 96 L C 2.719 179.566 176.870 -0.039 0.000 1.074 96 L CA 2.952 57.768 54.840 -0.041 0.000 0.745 96 L CB -0.765 41.277 42.059 -0.028 0.000 0.898 96 L HN 0.557 nan 8.230 nan 0.000 0.433 97 T N -2.938 111.590 114.554 -0.044 0.000 2.978 97 T HA 0.395 4.745 4.350 -0.000 0.000 0.262 97 T C 1.086 175.760 174.700 -0.042 0.000 1.063 97 T CA 0.390 62.471 62.100 -0.032 0.000 1.140 97 T CB -0.751 68.109 68.868 -0.014 0.000 0.886 97 T HN 0.847 nan 8.240 nan 0.000 0.470 98 G N 1.088 109.847 108.800 -0.068 0.000 2.733 98 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.686 98 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.686 98 G C -0.623 174.235 174.900 -0.070 0.000 1.373 98 G CA -0.550 44.510 45.100 -0.067 0.000 0.838 98 G HN 0.682 nan 8.290 nan 0.000 0.588 99 I N 2.532 123.071 120.570 -0.052 0.000 2.396 99 I HA 0.236 4.406 4.170 -0.000 0.000 0.289 99 I C -1.562 174.574 176.117 0.032 0.000 1.056 99 I CA -1.714 59.589 61.300 0.005 0.000 1.365 99 I CB 1.159 39.213 38.000 0.090 0.000 1.407 99 I HN 0.244 nan 8.210 nan 0.000 0.509 100 P HA -0.012 nan 4.420 nan 0.000 0.264 100 P C 0.764 178.080 177.300 0.025 0.000 1.183 100 P CA -0.046 63.067 63.100 0.021 0.000 0.763 100 P CB 0.749 32.459 31.700 0.017 0.000 0.807 101 L N 5.294 126.535 121.223 0.030 0.000 2.079 101 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 101 L C -0.771 176.120 176.870 0.036 0.000 1.081 101 L CA 2.068 56.943 54.840 0.059 0.000 0.752 101 L CB -1.172 40.921 42.059 0.057 0.000 0.896 101 L HN 0.461 nan 8.230 nan 0.000 0.433 102 P HA -0.163 nan 4.420 nan 0.000 0.219 102 P C 1.545 178.807 177.300 -0.063 0.000 1.150 102 P CA 0.905 63.977 63.100 -0.046 0.000 0.814 102 P CB 0.080 31.749 31.700 -0.052 0.000 0.787 103 L N -0.731 120.439 121.223 -0.089 0.000 2.109 103 L HA -0.047 4.293 4.340 -0.000 0.000 0.207 103 L C 2.085 178.802 176.870 -0.255 0.000 1.086 103 L CA 1.529 56.224 54.840 -0.242 0.000 0.760 103 L CB -1.130 40.775 42.059 -0.257 0.000 0.910 103 L HN -0.138 nan 8.230 nan 0.000 0.437 104 I N -0.339 120.218 120.570 -0.023 0.000 2.163 104 I HA -0.356 3.814 4.170 -0.000 0.000 0.243 104 I C 2.558 178.806 176.117 0.219 0.000 1.085 104 I CA 1.748 63.143 61.300 0.158 0.000 1.347 104 I CB -0.454 37.708 38.000 0.270 0.000 1.044 104 I HN 0.322 nan 8.210 nan 0.000 0.408 105 K N 0.686 121.192 120.400 0.177 0.000 2.026 105 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 105 K C 2.393 179.160 176.600 0.278 0.000 1.048 105 K CA 1.868 58.276 56.287 0.201 0.000 0.929 105 K CB -0.169 32.275 32.500 -0.094 0.000 0.713 105 K HN 0.136 nan 8.250 nan 0.000 0.439 106 S N -0.404 115.379 115.700 0.138 0.000 2.365 106 S HA -0.196 4.274 4.470 -0.000 0.000 0.225 106 S C 1.979 176.786 174.600 0.344 0.000 1.039 106 S CA 1.255 59.568 58.200 0.189 0.000 1.033 106 S CB -0.451 62.779 63.200 0.050 0.000 0.887 106 S HN 0.415 nan 8.310 nan 0.000 0.447 107 Y N 0.959 121.346 120.300 0.145 0.000 2.181 107 Y HA -0.004 4.546 4.550 -0.000 0.000 0.288 107 Y C 2.344 178.301 175.900 0.096 0.000 1.146 107 Y CA 0.725 58.883 58.100 0.097 0.000 1.164 107 Y CB -1.274 37.237 38.460 0.084 0.000 0.982 107 Y HN 0.323 nan 8.280 nan 0.000 0.515 108 L N -0.942 120.470 121.223 0.316 0.000 2.093 108 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 108 L C 2.232 179.208 176.870 0.177 0.000 1.085 108 L CA 1.377 56.331 54.840 0.190 0.000 0.755 108 L CB -1.153 40.942 42.059 0.060 0.000 0.904 108 L HN 0.104 nan 8.230 nan 0.000 0.435 109 F N 0.342 120.335 119.950 0.072 0.000 2.095 109 F HA -0.277 4.250 4.527 -0.000 0.000 0.298 109 F C 2.503 178.190 175.800 -0.189 0.000 1.104 109 F CA 2.111 59.901 58.000 -0.351 0.000 1.232 109 F CB -0.396 38.445 39.000 -0.264 0.000 0.987 109 F HN 0.228 nan 8.300 nan 0.000 0.475 110 Q N -0.051 119.738 119.800 -0.017 0.000 2.079 110 Q HA -0.176 4.164 4.340 -0.000 0.000 0.200 110 Q C 2.376 178.294 176.000 -0.137 0.000 0.974 110 Q CA 1.835 57.581 55.803 -0.096 0.000 0.840 110 Q CB -0.329 28.436 28.738 0.045 0.000 0.898 110 Q HN 0.457 nan 8.270 nan 0.000 0.430 111 L N 0.298 121.464 121.223 -0.095 0.000 2.017 111 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 111 L C 2.310 179.083 176.870 -0.162 0.000 1.073 111 L CA 1.025 55.794 54.840 -0.120 0.000 0.745 111 L CB -0.407 41.598 42.059 -0.090 0.000 0.894 111 L HN 0.261 nan 8.230 nan 0.000 0.432 112 L N -0.875 120.237 121.223 -0.184 0.000 2.046 112 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 112 L C 2.726 179.441 176.870 -0.260 0.000 1.077 112 L CA 1.322 56.038 54.840 -0.206 0.000 0.747 112 L CB -0.461 41.471 42.059 -0.213 0.000 0.896 112 L HN 0.349 nan 8.230 nan 0.000 0.432 113 Q N -0.442 119.148 119.800 -0.350 0.000 2.061 113 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 113 Q C 2.282 178.076 176.000 -0.344 0.000 0.984 113 Q CA 1.649 57.268 55.803 -0.307 0.000 0.846 113 Q CB -0.470 28.099 28.738 -0.282 0.000 0.902 113 Q HN 0.620 nan 8.270 nan 0.000 0.421 114 G N 0.736 109.360 108.800 -0.295 0.000 2.418 114 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 114 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 114 G C 1.341 176.107 174.900 -0.223 0.000 1.158 114 G CA 0.647 45.549 45.100 -0.329 0.000 0.771 114 G HN 0.231 nan 8.290 nan 0.000 0.545 115 L N 1.156 122.248 121.223 -0.220 0.000 2.109 115 L HA 0.277 4.617 4.340 -0.000 0.000 0.207 115 L C 3.085 179.750 176.870 -0.341 0.000 1.086 115 L CA 1.848 56.508 54.840 -0.300 0.000 0.760 115 L CB -0.645 41.223 42.059 -0.318 0.000 0.910 115 L HN 0.227 nan 8.230 nan 0.000 0.437 116 A N -0.910 121.789 122.820 -0.201 0.000 1.908 116 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 116 A C 2.277 179.853 177.584 -0.014 0.000 1.181 116 A CA 2.050 54.042 52.037 -0.076 0.000 0.627 116 A CB -1.187 17.781 19.000 -0.053 0.000 0.818 116 A HN 0.503 nan 8.150 nan 0.000 0.445 117 F N 0.282 120.100 119.950 -0.220 0.000 2.102 117 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 117 F C 2.615 178.384 175.800 -0.052 0.000 1.105 117 F CA 1.640 59.529 58.000 -0.185 0.000 1.239 117 F CB -0.633 38.064 39.000 -0.505 0.000 0.991 117 F HN 0.324 nan 8.300 nan 0.000 0.474 118 C N -0.036 119.316 119.300 0.086 0.000 2.376 118 C HA -0.281 4.179 4.460 -0.000 0.000 0.275 118 C C 2.730 177.875 174.990 0.259 0.000 1.200 118 C CA 1.871 60.987 59.018 0.165 0.000 1.756 118 C CB -1.746 26.109 27.740 0.191 0.000 2.050 118 C HN 0.546 nan 8.230 nan 0.000 0.460 119 H N 0.346 119.515 119.070 0.165 0.000 2.357 119 H HA -0.111 4.445 4.556 -0.000 0.000 0.301 119 H C 2.400 177.808 175.328 0.133 0.000 1.082 119 H CA 1.427 57.622 56.048 0.245 0.000 1.342 119 H CB -0.127 29.756 29.762 0.202 0.000 1.389 119 H HN 0.595 nan 8.280 nan 0.000 0.511 120 S N 0.321 116.126 115.700 0.174 0.000 2.595 120 S HA -0.118 4.352 4.470 -0.000 0.000 0.235 120 S C 0.626 175.130 174.600 -0.161 0.000 0.974 120 S CA 0.813 59.019 58.200 0.009 0.000 0.942 120 S CB -0.227 62.955 63.200 -0.029 0.000 0.766 120 S HN 0.462 nan 8.310 nan 0.000 0.536 121 H N 1.480 120.427 119.070 -0.206 0.000 2.467 121 H HA 0.381 4.937 4.556 -0.000 0.000 0.275 121 H C 0.413 175.607 175.328 -0.223 0.000 1.131 121 H CA -0.217 55.690 56.048 -0.235 0.000 0.989 121 H CB 0.101 29.700 29.762 -0.273 0.000 1.696 121 H HN 0.501 nan 8.280 nan 0.000 0.574 122 R N -1.441 118.870 120.500 -0.314 0.000 3.484 122 R HA -0.157 4.183 4.340 -0.000 0.000 0.260 122 R C -1.474 174.612 176.300 -0.355 0.000 1.053 122 R CA 0.657 56.195 56.100 -0.935 0.000 0.703 122 R CB -3.198 26.558 30.300 -0.906 0.000 1.089 122 R HN 0.100 nan 8.270 nan 0.000 0.459 123 V N 1.178 121.212 119.914 0.201 0.000 2.417 123 V HA 0.459 4.579 4.120 -0.000 0.000 0.291 123 V C 0.624 177.084 176.094 0.611 0.000 1.024 123 V CA -0.879 61.664 62.300 0.404 0.000 0.861 123 V CB 1.772 33.788 31.823 0.322 0.000 0.985 123 V HN 0.296 nan 8.190 nan 0.000 0.436 124 L N 4.011 125.515 121.223 0.469 0.000 2.289 124 L HA 0.465 4.805 4.340 -0.000 0.000 0.285 124 L C 1.318 178.278 176.870 0.151 0.000 1.049 124 L CA -0.604 54.392 54.840 0.259 0.000 0.804 124 L CB 1.248 43.317 42.059 0.016 0.000 1.195 124 L HN 0.759 nan 8.230 nan 0.000 0.428 125 H N 4.370 123.457 119.070 0.029 0.000 2.294 125 H HA 0.044 4.600 4.556 -0.000 0.000 0.306 125 H C 0.833 176.052 175.328 -0.182 0.000 1.065 125 H CA 1.454 57.390 56.048 -0.188 0.000 1.343 125 H CB 0.577 30.159 29.762 -0.299 0.000 1.396 125 H HN 0.619 nan 8.280 nan 0.000 0.506 126 R N -0.593 119.957 120.500 0.082 0.000 3.840 126 R HA -0.167 4.173 4.340 -0.000 0.000 0.464 126 R C -0.508 175.823 176.300 0.052 0.000 0.986 126 R CA 1.185 57.269 56.100 -0.027 0.000 1.305 126 R CB -1.594 28.573 30.300 -0.221 0.000 1.950 126 R HN 0.355 nan 8.270 nan 0.000 0.526 127 D N 0.434 120.977 120.400 0.238 0.000 2.940 127 D HA 0.222 4.862 4.640 -0.000 0.000 0.366 127 D C -0.546 175.797 176.300 0.072 0.000 1.446 127 D CA -0.175 53.908 54.000 0.139 0.000 0.780 127 D CB 0.314 41.142 40.800 0.047 0.000 1.206 127 D HN 0.104 nan 8.370 nan 0.000 0.454 128 L N 2.213 123.392 121.223 -0.073 0.000 2.485 128 L HA 0.211 4.551 4.340 -0.000 0.000 0.279 128 L C 0.526 177.205 176.870 -0.319 0.000 1.124 128 L CA 0.374 55.022 54.840 -0.321 0.000 0.888 128 L CB -0.105 41.761 42.059 -0.323 0.000 1.217 128 L HN 0.059 nan 8.230 nan 0.000 0.464 129 K N 2.617 122.799 120.400 -0.364 0.000 2.508 129 K HA 0.534 4.854 4.320 -0.000 0.000 0.260 129 K C -2.607 173.772 176.600 -0.368 0.000 0.949 129 K CA -1.902 54.040 56.287 -0.575 0.000 0.834 129 K CB 1.787 34.066 32.500 -0.368 0.000 1.365 129 K HN -0.159 nan 8.250 nan 0.000 0.437 130 P HA -0.278 nan 4.420 nan 0.000 0.217 130 P C 1.139 178.370 177.300 -0.115 0.000 1.151 130 P CA 1.372 64.379 63.100 -0.155 0.000 0.849 130 P CB 0.179 31.855 31.700 -0.041 0.000 0.787 131 Q N -1.107 118.631 119.800 -0.103 0.000 2.291 131 Q HA -0.108 4.232 4.340 -0.000 0.000 0.205 131 Q C 0.810 176.740 176.000 -0.117 0.000 0.970 131 Q CA 0.917 56.669 55.803 -0.085 0.000 0.876 131 Q CB -0.235 28.466 28.738 -0.061 0.000 0.935 131 Q HN 0.220 nan 8.270 nan 0.000 0.455 132 N N -0.237 118.378 118.700 -0.143 0.000 2.270 132 N HA 0.148 4.888 4.740 -0.000 0.000 0.198 132 N C -0.775 174.636 175.510 -0.166 0.000 1.117 132 N CA 0.235 53.199 53.050 -0.144 0.000 0.845 132 N CB 0.556 38.972 38.487 -0.118 0.000 0.980 132 N HN 0.162 nan 8.380 nan 0.000 0.486 133 L N 1.418 122.533 121.223 -0.179 0.000 2.280 133 L HA 0.469 4.809 4.340 -0.000 0.000 0.287 133 L C -0.320 176.431 176.870 -0.199 0.000 1.023 133 L CA -0.428 54.294 54.840 -0.196 0.000 0.819 133 L CB 1.478 43.409 42.059 -0.212 0.000 1.212 133 L HN -0.238 nan 8.230 nan 0.000 0.420 134 L N 5.384 126.484 121.223 -0.206 0.000 2.325 134 L HA 0.666 5.006 4.340 -0.000 0.000 0.278 134 L C -0.171 176.550 176.870 -0.249 0.000 1.023 134 L CA -0.716 53.994 54.840 -0.217 0.000 0.811 134 L CB 2.014 43.945 42.059 -0.214 0.000 1.249 134 L HN 0.583 nan 8.230 nan 0.000 0.431 135 I N -0.278 120.146 120.570 -0.243 0.000 2.828 135 I HA 0.638 4.808 4.170 -0.000 0.000 0.302 135 I C -1.109 174.941 176.117 -0.111 0.000 1.101 135 I CA -0.746 60.413 61.300 -0.235 0.000 1.031 135 I CB 2.284 40.075 38.000 -0.350 0.000 1.231 135 I HN 0.599 nan 8.210 nan 0.000 0.427 136 N N 0.832 119.519 118.700 -0.022 0.000 2.890 136 N HA 0.389 5.129 4.740 -0.000 0.000 0.317 136 N C 0.538 176.105 175.510 0.095 0.000 1.355 136 N CA -0.056 53.114 53.050 0.199 0.000 0.803 136 N CB 0.559 39.156 38.487 0.184 0.000 1.465 136 N HN 0.741 nan 8.380 nan 0.000 0.591 137 T N -3.332 111.253 114.554 0.052 0.000 3.023 137 T HA 0.021 4.371 4.350 -0.000 0.000 0.266 137 T C 0.723 175.424 174.700 0.001 0.000 1.093 137 T CA 0.748 62.800 62.100 -0.079 0.000 1.129 137 T CB -0.340 68.401 68.868 -0.211 0.000 0.899 137 T HN 0.556 nan 8.240 nan 0.000 0.491 138 E N 1.311 121.537 120.200 0.044 0.000 2.435 138 E HA 0.218 4.567 4.350 -0.000 0.000 0.195 138 E C 1.596 178.222 176.600 0.044 0.000 1.029 138 E CA 0.537 56.962 56.400 0.041 0.000 0.865 138 E CB -0.086 29.644 29.700 0.049 0.000 0.833 138 E HN 0.737 nan 8.360 nan 0.000 0.510 139 G N 1.146 109.982 108.800 0.059 0.000 2.159 139 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.170 139 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.170 139 G C 0.242 175.239 174.900 0.162 0.000 1.007 139 G CA -0.073 45.089 45.100 0.104 0.000 0.672 139 G HN 0.468 nan 8.290 nan 0.000 0.507 140 A N -0.211 122.659 122.820 0.084 0.000 2.302 140 A HA 0.871 5.191 4.320 -0.000 0.000 0.285 140 A C 0.003 177.552 177.584 -0.059 0.000 1.105 140 A CA -0.068 51.993 52.037 0.040 0.000 0.816 140 A CB 1.048 20.048 19.000 -0.001 0.000 1.067 140 A HN 1.392 nan 8.150 nan 0.000 0.489 141 I N 0.265 120.760 120.570 -0.126 0.000 2.647 141 I HA 0.565 4.735 4.170 -0.000 0.000 0.295 141 I C -1.001 175.014 176.117 -0.171 0.000 1.078 141 I CA -0.657 60.472 61.300 -0.284 0.000 1.048 141 I CB 1.836 39.483 38.000 -0.587 0.000 1.239 141 I HN 0.691 nan 8.210 nan 0.000 0.421 142 K N 7.355 127.655 120.400 -0.166 0.000 2.464 142 K HA 0.511 4.831 4.320 -0.000 0.000 0.253 142 K C -1.466 175.088 176.600 -0.077 0.000 0.933 142 K CA -0.824 55.409 56.287 -0.091 0.000 0.801 142 K CB 2.551 35.010 32.500 -0.068 0.000 1.271 142 K HN 0.513 nan 8.250 nan 0.000 0.430 143 L N 2.247 123.466 121.223 -0.006 0.000 2.410 143 L HA 0.419 4.759 4.340 -0.000 0.000 0.273 143 L C 0.233 177.237 176.870 0.223 0.000 1.152 143 L CA -0.088 54.773 54.840 0.034 0.000 0.855 143 L CB 0.744 42.863 42.059 0.100 0.000 1.129 143 L HN 0.774 nan 8.230 nan 0.000 0.463 144 A N 2.108 125.018 122.820 0.150 0.000 2.524 144 A HA 0.560 4.880 4.320 -0.000 0.000 0.286 144 A C -0.699 177.002 177.584 0.194 0.000 1.203 144 A CA -0.456 51.697 52.037 0.192 0.000 0.736 144 A CB 1.257 20.223 19.000 -0.057 0.000 1.322 144 A HN 0.731 nan 8.150 nan 0.000 0.424 145 D N -1.390 119.079 120.400 0.114 0.000 3.908 145 D HA -0.139 4.501 4.640 -0.000 0.000 0.237 145 D C -1.012 175.263 176.300 -0.042 0.000 1.091 145 D CA 0.680 54.682 54.000 0.003 0.000 1.147 145 D CB -0.773 39.957 40.800 -0.115 0.000 0.857 145 D HN 0.418 nan 8.370 nan 0.000 0.410 146 F N 0.617 120.487 119.950 -0.133 0.000 2.750 146 F HA 0.337 4.864 4.527 -0.000 0.000 0.297 146 F C 2.106 177.818 175.800 -0.147 0.000 1.138 146 F CA 0.141 58.014 58.000 -0.211 0.000 1.346 146 F CB 0.690 39.633 39.000 -0.095 0.000 0.965 146 F HN 0.347 nan 8.300 nan 0.000 0.514 147 G N -0.055 108.737 108.800 -0.013 0.000 2.448 147 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.219 147 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.219 147 G C 1.402 176.284 174.900 -0.030 0.000 1.127 147 G CA 0.559 45.655 45.100 -0.008 0.000 0.766 147 G HN 0.395 nan 8.290 nan 0.000 0.552 148 L N 0.548 121.709 121.223 -0.103 0.000 2.667 148 L HA 0.410 4.750 4.340 -0.000 0.000 0.232 148 L C 1.459 178.252 176.870 -0.128 0.000 1.138 148 L CA -0.556 54.228 54.840 -0.092 0.000 0.921 148 L CB 0.183 42.183 42.059 -0.098 0.000 1.180 148 L HN 0.187 nan 8.230 nan 0.000 0.487 149 A N 0.970 123.708 122.820 -0.137 0.000 2.366 149 A HA 0.604 4.924 4.320 -0.000 0.000 0.249 149 A C 0.032 177.633 177.584 0.029 0.000 1.084 149 A CA -0.010 51.978 52.037 -0.083 0.000 0.794 149 A CB 0.379 19.398 19.000 0.033 0.000 1.034 149 A HN 0.222 nan 8.150 nan 0.000 0.491 150 R N 0.108 120.654 120.500 0.076 0.000 2.548 150 R HA 0.516 4.856 4.340 -0.000 0.000 0.280 150 R C -0.631 175.787 176.300 0.196 0.000 1.061 150 R CA -0.344 55.822 56.100 0.111 0.000 0.915 150 R CB 1.784 32.133 30.300 0.080 0.000 1.210 150 R HN 0.919 nan 8.270 nan 0.000 0.442 151 A N 2.773 125.686 122.820 0.155 0.000 2.425 151 A HA 0.377 4.697 4.320 -0.000 0.000 0.249 151 A C 0.149 177.855 177.584 0.202 0.000 1.084 151 A CA -0.096 52.019 52.037 0.130 0.000 0.781 151 A CB -0.305 18.723 19.000 0.048 0.000 1.019 151 A HN 0.683 nan 8.150 nan 0.000 0.490 152 F N 0.847 120.816 119.950 0.032 0.000 2.841 152 F HA 0.483 5.010 4.527 -0.000 0.000 0.358 152 F C 1.067 176.863 175.800 -0.007 0.000 1.261 152 F CA -0.421 57.588 58.000 0.016 0.000 1.233 152 F CB -0.215 38.796 39.000 0.017 0.000 1.008 152 F HN 0.488 nan 8.300 nan 0.000 0.507 153 G N 0.655 109.381 108.800 -0.124 0.000 2.462 153 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.220 153 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.220 153 G C 0.349 175.239 174.900 -0.017 0.000 1.121 153 G CA 0.948 45.983 45.100 -0.110 0.000 0.758 153 G HN 0.291 nan 8.290 nan 0.000 0.559 154 V N 2.129 122.060 119.914 0.028 0.000 2.555 154 V HA 0.375 4.495 4.120 -0.000 0.000 0.302 154 V C -1.951 174.185 176.094 0.071 0.000 1.038 154 V CA -1.899 60.420 62.300 0.031 0.000 0.887 154 V CB 2.434 34.272 31.823 0.025 0.000 0.991 154 V HN 0.055 nan 8.190 nan 0.000 0.434 155 P HA 0.068 nan 4.420 nan 0.000 0.265 155 P C -0.674 176.676 177.300 0.083 0.000 1.193 155 P CA 0.206 63.264 63.100 -0.070 0.000 0.765 155 P CB 0.608 32.002 31.700 -0.510 0.000 0.823 156 V N 5.223 125.256 119.914 0.198 0.000 2.432 156 V HA 0.262 4.382 4.120 -0.000 0.000 0.275 156 V C 1.135 177.491 176.094 0.436 0.000 1.043 156 V CA -0.450 62.028 62.300 0.297 0.000 0.925 156 V CB 0.575 32.563 31.823 0.275 0.000 0.985 156 V HN 0.486 nan 8.190 nan 0.000 0.466 157 R N 2.225 122.935 120.500 0.350 0.000 2.532 157 R HA 0.486 4.826 4.340 -0.000 0.000 0.272 157 R C -0.065 176.349 176.300 0.189 0.000 1.032 157 R CA -0.608 55.625 56.100 0.220 0.000 1.089 157 R CB 0.753 31.131 30.300 0.130 0.000 1.098 157 R HN 0.631 nan 8.270 nan 0.000 0.526 158 T N 2.194 116.728 114.554 -0.033 0.000 2.814 158 T HA 0.072 4.422 4.350 -0.000 0.000 0.297 158 T C -0.896 173.914 174.700 0.184 0.000 0.956 158 T CA 0.208 62.265 62.100 -0.072 0.000 1.123 158 T CB 0.076 68.781 68.868 -0.271 0.000 0.902 158 T HN 0.219 nan 8.240 nan 0.000 0.528 159 Y N 2.254 122.654 120.300 0.167 0.000 2.360 159 Y HA 0.312 4.862 4.550 -0.000 0.000 0.337 159 Y C 1.548 177.500 175.900 0.086 0.000 1.039 159 Y CA -1.341 56.837 58.100 0.130 0.000 1.109 159 Y CB 1.266 39.828 38.460 0.171 0.000 1.201 159 Y HN 0.656 nan 8.280 nan 0.000 0.458 160 T N 3.677 118.241 114.554 0.016 0.000 2.746 160 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 160 T C 1.518 175.936 174.700 -0.470 0.000 1.039 160 T CA 1.926 63.859 62.100 -0.278 0.000 1.142 160 T CB -0.151 68.483 68.868 -0.389 0.000 0.866 160 T HN 0.682 nan 8.240 nan 0.000 0.444 161 H N 1.179 119.801 119.070 -0.747 0.000 2.343 161 H HA 0.154 4.710 4.556 -0.000 0.000 0.303 161 H C 0.948 176.108 175.328 -0.280 0.000 1.068 161 H CA 0.730 56.445 56.048 -0.556 0.000 1.359 161 H CB 0.001 29.323 29.762 -0.733 0.000 1.402 161 H HN 0.434 nan 8.280 nan 0.000 0.515 162 E N 2.333 122.491 120.200 -0.069 0.000 1.972 162 E HA 0.191 4.541 4.350 -0.000 0.000 0.292 162 E C -0.539 176.138 176.600 0.128 0.000 1.193 162 E CA -0.240 56.242 56.400 0.137 0.000 1.228 162 E CB 0.114 30.014 29.700 0.335 0.000 1.167 162 E HN 0.119 nan 8.360 nan 0.000 0.479 163 V N -1.467 118.493 119.914 0.076 0.000 2.962 163 V HA 0.393 4.513 4.120 -0.000 0.000 0.313 163 V C 0.490 176.627 176.094 0.073 0.000 1.099 163 V CA -1.396 60.964 62.300 0.099 0.000 0.971 163 V CB 1.443 33.330 31.823 0.106 0.000 1.028 163 V HN 0.046 nan 8.190 nan 0.000 0.430 164 V N 0.874 120.846 119.914 0.095 0.000 2.843 164 V HA 0.074 4.194 4.120 -0.000 0.000 0.305 164 V C 1.243 177.409 176.094 0.120 0.000 1.120 164 V CA 0.955 63.326 62.300 0.119 0.000 1.254 164 V CB 0.194 32.126 31.823 0.182 0.000 0.901 164 V HN 1.184 nan 8.190 nan 0.000 0.503 165 T N 3.350 117.976 114.554 0.120 0.000 2.908 165 T HA 0.020 4.370 4.350 -0.000 0.000 0.325 165 T C 0.980 175.753 174.700 0.121 0.000 1.092 165 T CA -0.155 61.995 62.100 0.082 0.000 1.125 165 T CB 0.143 69.045 68.868 0.056 0.000 1.016 165 T HN 0.595 nan 8.240 nan 0.000 0.550 166 L N 3.951 125.200 121.223 0.044 0.000 2.013 166 L HA -0.016 4.324 4.340 -0.000 0.000 0.212 166 L C 1.941 178.951 176.870 0.233 0.000 1.073 166 L CA 1.944 56.851 54.840 0.111 0.000 0.753 166 L CB -0.993 41.124 42.059 0.096 0.000 0.890 166 L HN 0.805 nan 8.230 nan 0.000 0.432 167 W N -1.493 119.729 121.300 -0.130 0.000 2.421 167 W HA -0.145 4.515 4.660 -0.000 0.000 0.270 167 W C 1.767 178.036 176.519 -0.416 0.000 1.233 167 W CA 0.533 57.674 57.345 -0.339 0.000 1.226 167 W CB -0.995 28.092 29.460 -0.622 0.000 1.121 167 W HN 0.262 nan 8.180 nan 0.000 0.579 168 Y N -0.994 119.550 120.300 0.407 0.000 2.531 168 Y HA 0.278 4.828 4.550 -0.000 0.000 0.249 168 Y C 1.137 177.287 175.900 0.418 0.000 1.168 168 Y CA -0.886 57.441 58.100 0.379 0.000 1.226 168 Y CB -0.394 38.216 38.460 0.250 0.000 1.177 168 Y HN -0.334 nan 8.280 nan 0.000 0.527 169 R N 1.847 122.571 120.500 0.373 0.000 2.316 169 R HA 0.528 4.868 4.340 -0.000 0.000 0.314 169 R C 0.225 176.489 176.300 -0.059 0.000 1.069 169 R CA -0.234 55.984 56.100 0.197 0.000 0.959 169 R CB 0.417 30.784 30.300 0.111 0.000 0.987 169 R HN 0.232 nan 8.270 nan 0.000 0.446 170 A N 6.644 129.298 122.820 -0.276 0.000 2.520 170 A HA 0.142 4.462 4.320 -0.000 0.000 0.235 170 A C -1.491 175.693 177.584 -0.667 0.000 1.065 170 A CA -1.154 50.320 52.037 -0.938 0.000 0.764 170 A CB 0.109 18.854 19.000 -0.426 0.000 1.002 170 A HN 0.705 nan 8.150 nan 0.000 0.502 171 P HA -0.180 nan 4.420 nan 0.000 0.216 171 P C 0.720 178.045 177.300 0.041 0.000 1.150 171 P CA 1.597 64.511 63.100 -0.311 0.000 0.837 171 P CB 0.076 31.665 31.700 -0.185 0.000 0.786 172 E N 0.206 120.453 120.200 0.080 0.000 2.097 172 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 172 E C 2.185 178.831 176.600 0.075 0.000 1.000 172 E CA 1.178 57.723 56.400 0.241 0.000 0.804 172 E CB -1.146 28.655 29.700 0.170 0.000 0.740 172 E HN 0.308 nan 8.360 nan 0.000 0.454 173 I N 0.401 120.959 120.570 -0.020 0.000 2.202 173 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 173 I C 2.194 178.291 176.117 -0.033 0.000 1.091 173 I CA 0.942 62.212 61.300 -0.049 0.000 1.368 173 I CB -0.281 37.713 38.000 -0.010 0.000 1.058 173 I HN 0.063 nan 8.210 nan 0.000 0.410 174 L N 0.191 121.391 121.223 -0.038 0.000 2.079 174 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 174 L C 2.258 179.137 176.870 0.015 0.000 1.081 174 L CA 1.354 56.172 54.840 -0.037 0.000 0.752 174 L CB -0.481 41.524 42.059 -0.091 0.000 0.896 174 L HN 0.286 nan 8.230 nan 0.000 0.433 175 L N -0.395 120.871 121.223 0.070 0.000 2.599 175 L HA 0.100 4.440 4.340 -0.000 0.000 0.230 175 L C 1.242 178.145 176.870 0.055 0.000 1.141 175 L CA 0.513 55.424 54.840 0.118 0.000 0.877 175 L CB -0.336 41.828 42.059 0.175 0.000 1.009 175 L HN 0.523 nan 8.230 nan 0.000 0.447 176 G N 0.015 108.821 108.800 0.009 0.000 2.130 176 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 176 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 176 G C 0.443 175.305 174.900 -0.063 0.000 0.999 176 G CA -0.074 45.007 45.100 -0.031 0.000 0.686 176 G HN 0.439 nan 8.290 nan 0.000 0.515 177 C N -0.955 118.311 119.300 -0.058 0.000 2.775 177 C HA 0.635 5.095 4.460 -0.000 0.000 0.391 177 C C 2.012 176.894 174.990 -0.179 0.000 1.295 177 C CA 0.608 59.580 59.018 -0.077 0.000 2.119 177 C CB 1.061 28.794 27.740 -0.012 0.000 2.705 177 C HN 0.610 nan 8.230 nan 0.000 0.710 178 K N -0.038 120.222 120.400 -0.234 0.000 2.099 178 K HA 0.102 4.422 4.320 -0.000 0.000 0.203 178 K C -0.235 176.029 176.600 -0.559 0.000 1.047 178 K CA 0.812 56.825 56.287 -0.457 0.000 0.963 178 K CB -0.016 32.093 32.500 -0.651 0.000 0.759 178 K HN 0.787 nan 8.250 nan 0.000 0.451 179 Y N -0.485 119.761 120.300 -0.090 0.000 2.468 179 Y HA 0.283 4.833 4.550 -0.000 0.000 0.342 179 Y C -0.543 175.281 175.900 -0.128 0.000 1.021 179 Y CA -1.303 56.751 58.100 -0.076 0.000 1.079 179 Y CB 0.818 39.277 38.460 -0.002 0.000 1.226 179 Y HN -0.086 nan 8.280 nan 0.000 0.460 180 Y N 1.087 121.475 120.300 0.146 0.000 2.379 180 Y HA 0.339 4.889 4.550 -0.000 0.000 0.337 180 Y C 0.886 176.767 175.900 -0.032 0.000 1.238 180 Y CA 0.321 58.447 58.100 0.043 0.000 1.405 180 Y CB 0.868 39.338 38.460 0.016 0.000 1.310 180 Y HN 0.632 nan 8.280 nan 0.000 0.569 181 S N -1.393 114.350 115.700 0.072 0.000 2.704 181 S HA 0.246 4.716 4.470 -0.000 0.000 0.296 181 S C 0.858 175.325 174.600 -0.221 0.000 1.138 181 S CA -0.199 57.922 58.200 -0.132 0.000 0.875 181 S CB 1.065 64.225 63.200 -0.066 0.000 1.151 181 S HN 0.747 nan 8.310 nan 0.000 0.500 182 T N -1.524 112.776 114.554 -0.424 0.000 2.897 182 T HA -0.086 4.264 4.350 -0.000 0.000 0.271 182 T C 1.951 176.581 174.700 -0.116 0.000 1.084 182 T CA 1.391 63.185 62.100 -0.510 0.000 1.123 182 T CB -1.094 67.306 68.868 -0.781 0.000 0.865 182 T HN 1.058 nan 8.240 nan 0.000 0.496 183 A N 1.683 124.479 122.820 -0.039 0.000 2.024 183 A HA 0.050 4.370 4.320 -0.000 0.000 0.220 183 A C 2.684 180.357 177.584 0.149 0.000 1.164 183 A CA 1.749 53.827 52.037 0.068 0.000 0.643 183 A CB -1.060 17.968 19.000 0.047 0.000 0.806 183 A HN 0.912 nan 8.150 nan 0.000 0.451 184 V N -2.565 117.429 119.914 0.134 0.000 2.667 184 V HA -0.134 3.986 4.120 -0.000 0.000 0.252 184 V C 1.628 177.869 176.094 0.246 0.000 1.065 184 V CA 2.222 64.640 62.300 0.196 0.000 1.083 184 V CB -0.644 31.302 31.823 0.205 0.000 0.692 184 V HN 0.353 nan 8.190 nan 0.000 0.468 185 D N 0.649 121.176 120.400 0.213 0.000 2.149 185 D HA -0.010 4.630 4.640 -0.000 0.000 0.201 185 D C 2.214 178.630 176.300 0.193 0.000 0.972 185 D CA 1.301 55.423 54.000 0.205 0.000 0.835 185 D CB -0.042 40.919 40.800 0.269 0.000 0.966 185 D HN 0.397 nan 8.370 nan 0.000 0.476 186 I N 0.542 121.246 120.570 0.224 0.000 2.286 186 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 186 I C 2.349 178.586 176.117 0.199 0.000 1.115 186 I CA 0.690 62.099 61.300 0.182 0.000 1.392 186 I CB -0.860 37.248 38.000 0.180 0.000 1.065 186 I HN 0.287 nan 8.210 nan 0.000 0.418 187 W N 2.007 123.366 121.300 0.099 0.000 2.335 187 W HA -0.236 4.424 4.660 -0.000 0.000 0.311 187 W C 2.524 179.138 176.519 0.157 0.000 1.213 187 W CA 1.813 59.226 57.345 0.114 0.000 1.274 187 W CB -0.316 29.202 29.460 0.097 0.000 1.148 187 W HN 0.086 nan 8.180 nan 0.000 0.498 188 S N 1.155 117.067 115.700 0.352 0.000 2.356 188 S HA -0.209 4.261 4.470 -0.000 0.000 0.223 188 S C 1.723 176.389 174.600 0.109 0.000 1.032 188 S CA 1.502 59.869 58.200 0.278 0.000 1.005 188 S CB -0.738 62.590 63.200 0.213 0.000 0.867 188 S HN 0.099 nan 8.310 nan 0.000 0.449 189 L N 1.646 122.903 121.223 0.057 0.000 2.083 189 L HA -0.003 4.337 4.340 -0.000 0.000 0.209 189 L C 2.471 179.373 176.870 0.053 0.000 1.083 189 L CA 1.643 56.497 54.840 0.022 0.000 0.752 189 L CB -1.532 40.531 42.059 0.007 0.000 0.899 189 L HN 0.388 nan 8.230 nan 0.000 0.433 190 G N -1.935 106.869 108.800 0.007 0.000 2.402 190 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 190 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 190 G C 1.700 176.554 174.900 -0.077 0.000 1.162 190 G CA 0.921 46.010 45.100 -0.018 0.000 0.777 190 G HN 0.467 nan 8.290 nan 0.000 0.539 191 C N 0.308 119.532 119.300 -0.127 0.000 2.425 191 C HA 0.045 4.505 4.460 -0.000 0.000 0.277 191 C C 2.810 177.839 174.990 0.066 0.000 1.280 191 C CA 0.450 59.429 59.018 -0.065 0.000 1.744 191 C CB -0.896 26.931 27.740 0.146 0.000 1.989 191 C HN 0.470 nan 8.230 nan 0.000 0.491 192 I N -0.338 120.313 120.570 0.135 0.000 2.406 192 I HA -0.126 4.044 4.170 -0.000 0.000 0.249 192 I C 2.392 178.609 176.117 0.167 0.000 1.122 192 I CA 1.044 62.426 61.300 0.137 0.000 1.431 192 I CB -0.515 37.510 38.000 0.042 0.000 1.087 192 I HN 0.218 nan 8.210 nan 0.000 0.424 193 F N 2.396 122.334 119.950 -0.019 0.000 2.091 193 F HA -0.280 4.247 4.527 -0.000 0.000 0.299 193 F C 2.446 178.207 175.800 -0.066 0.000 1.103 193 F CA 1.460 59.446 58.000 -0.024 0.000 1.228 193 F CB -0.839 38.124 39.000 -0.062 0.000 0.984 193 F HN 0.040 nan 8.300 nan 0.000 0.477 194 A N -0.243 122.450 122.820 -0.213 0.000 1.902 194 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 194 A C 2.296 179.730 177.584 -0.250 0.000 1.181 194 A CA 1.681 53.484 52.037 -0.390 0.000 0.623 194 A CB -1.025 17.720 19.000 -0.425 0.000 0.818 194 A HN 0.547 nan 8.150 nan 0.000 0.443 195 E N -0.670 119.454 120.200 -0.127 0.000 2.077 195 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 195 E C 2.091 178.677 176.600 -0.023 0.000 0.989 195 E CA 1.306 57.666 56.400 -0.065 0.000 0.800 195 E CB -0.191 29.534 29.700 0.042 0.000 0.746 195 E HN 0.643 nan 8.360 nan 0.000 0.452 196 M N -0.023 119.603 119.600 0.043 0.000 2.149 196 M HA -0.178 4.302 4.480 -0.000 0.000 0.261 196 M C 2.270 178.584 176.300 0.024 0.000 1.064 196 M CA 1.088 56.441 55.300 0.087 0.000 1.102 196 M CB -0.039 32.685 32.600 0.207 0.000 1.369 196 M HN 0.104 nan 8.290 nan 0.000 0.408 197 V N -0.128 119.755 119.914 -0.052 0.000 2.453 197 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 197 V C 2.437 178.458 176.094 -0.121 0.000 1.048 197 V CA 2.193 64.429 62.300 -0.106 0.000 1.049 197 V CB -0.903 30.760 31.823 -0.267 0.000 0.672 197 V HN 0.630 nan 8.190 nan 0.000 0.457 198 T N -3.632 110.833 114.554 -0.149 0.000 3.015 198 T HA 0.119 4.469 4.350 -0.000 0.000 0.250 198 T C 1.128 175.759 174.700 -0.115 0.000 1.057 198 T CA 0.268 62.276 62.100 -0.152 0.000 1.066 198 T CB 0.086 68.829 68.868 -0.208 0.000 0.959 198 T HN 0.413 nan 8.240 nan 0.000 0.488 199 R N 0.618 121.062 120.500 -0.092 0.000 3.908 199 R HA -0.130 4.210 4.340 -0.000 0.000 0.381 199 R C -0.477 175.777 176.300 -0.076 0.000 1.135 199 R CA 1.003 57.061 56.100 -0.070 0.000 0.990 199 R CB -1.911 28.349 30.300 -0.067 0.000 1.557 199 R HN 0.729 nan 8.270 nan 0.000 0.535 200 R N -0.654 119.779 120.500 -0.110 0.000 2.771 200 R HA 0.801 5.141 4.340 -0.000 0.000 0.274 200 R C -0.531 175.664 176.300 -0.176 0.000 0.987 200 R CA -0.437 55.583 56.100 -0.134 0.000 0.908 200 R CB 1.416 31.616 30.300 -0.167 0.000 1.213 200 R HN 0.065 nan 8.270 nan 0.000 0.468 201 A N 2.487 125.181 122.820 -0.209 0.000 2.498 201 A HA 0.119 4.439 4.320 -0.000 0.000 0.239 201 A C 0.874 178.194 177.584 -0.441 0.000 1.068 201 A CA -0.571 51.285 52.037 -0.301 0.000 0.766 201 A CB 0.146 18.838 19.000 -0.513 0.000 1.003 201 A HN 0.899 nan 8.150 nan 0.000 0.497 202 L N 0.612 121.530 121.223 -0.509 0.000 2.072 202 L HA 0.045 4.385 4.340 -0.000 0.000 0.205 202 L C -0.136 176.188 176.870 -0.910 0.000 1.079 202 L CA 1.360 55.709 54.840 -0.818 0.000 0.752 202 L CB -0.098 41.298 42.059 -1.105 0.000 0.906 202 L HN 0.747 nan 8.230 nan 0.000 0.436 203 F N 0.112 119.831 119.950 -0.384 0.000 2.710 203 F HA 0.310 4.837 4.527 -0.000 0.000 0.345 203 F C -2.238 173.164 175.800 -0.664 0.000 1.362 203 F CA -2.674 55.101 58.000 -0.376 0.000 1.175 203 F CB 0.301 39.195 39.000 -0.177 0.000 1.561 203 F HN -0.077 nan 8.300 nan 0.000 0.593 204 P HA 0.193 nan 4.420 nan 0.000 0.247 204 P C 0.519 177.487 177.300 -0.553 0.000 1.756 204 P CA 0.322 62.488 63.100 -1.557 0.000 1.117 204 P CB 0.734 31.540 31.700 -1.490 0.000 1.869 205 G N 2.282 110.965 108.800 -0.194 0.000 2.476 205 G HA2 0.099 4.059 3.960 -0.000 0.000 0.269 205 G HA3 0.099 4.059 3.960 -0.000 0.000 0.269 205 G C 0.486 175.521 174.900 0.225 0.000 1.195 205 G CA -0.386 44.745 45.100 0.052 0.000 0.843 205 G HN 0.244 nan 8.290 nan 0.000 0.545 206 D N -0.884 119.580 120.400 0.106 0.000 2.271 206 D HA 0.056 4.696 4.640 -0.000 0.000 0.206 206 D C 1.412 177.744 176.300 0.053 0.000 0.967 206 D CA 1.308 55.368 54.000 0.100 0.000 0.867 206 D CB 0.511 41.343 40.800 0.053 0.000 0.960 206 D HN 0.468 nan 8.370 nan 0.000 0.509 207 S N -1.158 114.549 115.700 0.013 0.000 2.688 207 S HA 0.252 4.722 4.470 -0.000 0.000 0.275 207 S C 0.682 175.243 174.600 -0.065 0.000 1.175 207 S CA -0.795 57.389 58.200 -0.027 0.000 0.818 207 S CB 2.084 65.255 63.200 -0.048 0.000 1.157 207 S HN -0.167 nan 8.310 nan 0.000 0.482 208 E N -0.095 120.055 120.200 -0.084 0.000 2.058 208 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 208 E C 1.693 178.165 176.600 -0.213 0.000 0.997 208 E CA 1.567 57.897 56.400 -0.117 0.000 0.801 208 E CB -0.326 29.316 29.700 -0.097 0.000 0.746 208 E HN 0.549 nan 8.360 nan 0.000 0.450 209 I N 1.692 122.105 120.570 -0.260 0.000 2.315 209 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 209 I C 1.880 177.612 176.117 -0.640 0.000 1.117 209 I CA 1.510 62.514 61.300 -0.495 0.000 1.404 209 I CB -0.112 37.628 38.000 -0.434 0.000 1.071 209 I HN -0.036 nan 8.210 nan 0.000 0.419 210 D N -0.512 119.683 120.400 -0.340 0.000 2.144 210 D HA -0.259 4.381 4.640 -0.000 0.000 0.200 210 D C 2.146 178.335 176.300 -0.184 0.000 0.978 210 D CA 1.149 55.025 54.000 -0.207 0.000 0.833 210 D CB -0.072 40.680 40.800 -0.080 0.000 0.961 210 D HN 0.381 nan 8.370 nan 0.000 0.470 211 Q N -0.005 119.687 119.800 -0.181 0.000 2.084 211 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 211 Q C 2.224 178.046 176.000 -0.297 0.000 0.978 211 Q CA 1.206 56.912 55.803 -0.161 0.000 0.844 211 Q CB -0.481 28.203 28.738 -0.089 0.000 0.898 211 Q HN 0.393 nan 8.270 nan 0.000 0.426 212 L N -0.707 120.268 121.223 -0.414 0.000 2.012 212 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 212 L C 2.041 178.507 176.870 -0.674 0.000 1.073 212 L CA 1.123 55.558 54.840 -0.675 0.000 0.748 212 L CB -0.385 41.211 42.059 -0.772 0.000 0.891 212 L HN 0.310 nan 8.230 nan 0.000 0.431 213 F N 0.116 119.749 119.950 -0.528 0.000 2.234 213 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 213 F C 2.690 178.226 175.800 -0.439 0.000 1.087 213 F CA 0.909 58.709 58.000 -0.333 0.000 1.340 213 F CB -0.914 38.047 39.000 -0.066 0.000 1.031 213 F HN 0.043 nan 8.300 nan 0.000 0.500 214 R N 0.118 120.530 120.500 -0.147 0.000 2.096 214 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 214 R C 2.254 178.465 176.300 -0.149 0.000 1.127 214 R CA 1.407 57.419 56.100 -0.147 0.000 0.968 214 R CB -0.479 29.784 30.300 -0.063 0.000 0.861 214 R HN 0.263 nan 8.270 nan 0.000 0.440 215 I N -0.003 120.335 120.570 -0.386 0.000 2.202 215 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 215 I C 1.830 177.977 176.117 0.050 0.000 1.091 215 I CA 1.136 62.129 61.300 -0.512 0.000 1.368 215 I CB -0.297 37.339 38.000 -0.608 0.000 1.058 215 I HN 0.026 nan 8.210 nan 0.000 0.410 216 F N 1.029 120.994 119.950 0.026 0.000 2.126 216 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 216 F C 2.681 178.483 175.800 0.004 0.000 1.096 216 F CA 1.283 59.382 58.000 0.165 0.000 1.255 216 F CB -1.147 38.039 39.000 0.311 0.000 0.997 216 F HN 0.010 nan 8.300 nan 0.000 0.479 217 R N -0.524 119.834 120.500 -0.237 0.000 2.115 217 R HA -0.104 4.236 4.340 -0.000 0.000 0.230 217 R C 1.993 178.199 176.300 -0.156 0.000 1.111 217 R CA 1.706 57.440 56.100 -0.610 0.000 0.976 217 R CB -0.190 29.552 30.300 -0.930 0.000 0.870 217 R HN 0.200 nan 8.270 nan 0.000 0.445 218 T N 0.240 114.811 114.554 0.027 0.000 2.901 218 T HA 0.065 4.415 4.350 -0.000 0.000 0.252 218 T C 1.496 176.325 174.700 0.214 0.000 1.035 218 T CA 0.659 62.836 62.100 0.128 0.000 1.142 218 T CB 0.143 69.174 68.868 0.271 0.000 0.869 218 T HN 0.132 nan 8.240 nan 0.000 0.442 219 L N 0.273 121.679 121.223 0.305 0.000 2.585 219 L HA 0.369 4.709 4.340 -0.000 0.000 0.226 219 L C 0.991 178.109 176.870 0.415 0.000 1.113 219 L CA -0.185 54.867 54.840 0.353 0.000 0.876 219 L CB -0.019 42.214 42.059 0.289 0.000 1.072 219 L HN 0.454 nan 8.230 nan 0.000 0.468 220 G N 0.171 109.201 108.800 0.385 0.000 2.907 220 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.686 220 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.686 220 G C -0.288 174.770 174.900 0.263 0.000 1.115 220 G CA -0.915 44.373 45.100 0.314 0.000 0.760 220 G HN -0.101 nan 8.290 nan 0.000 0.620 221 T N 5.275 119.874 114.554 0.075 0.000 2.817 221 T HA 0.452 4.802 4.350 -0.000 0.000 0.295 221 T C -1.233 173.248 174.700 -0.365 0.000 0.958 221 T CA 0.209 62.080 62.100 -0.381 0.000 1.157 221 T CB 0.955 69.614 68.868 -0.349 0.000 0.898 221 T HN 0.622 nan 8.240 nan 0.000 0.536 222 P HA 0.278 nan 4.420 nan 0.000 0.271 222 P C -0.818 176.353 177.300 -0.214 0.000 1.218 222 P CA -0.412 62.407 63.100 -0.468 0.000 0.780 222 P CB 0.789 32.105 31.700 -0.640 0.000 0.901 223 D N -0.219 120.110 120.400 -0.119 0.000 2.585 223 D HA 0.165 4.805 4.640 -0.000 0.000 0.254 223 D C 0.831 177.088 176.300 -0.072 0.000 1.067 223 D CA -0.625 53.317 54.000 -0.097 0.000 1.090 223 D CB 0.325 41.087 40.800 -0.063 0.000 1.408 223 D HN 0.100 nan 8.370 nan 0.000 0.554 224 E N -0.426 119.717 120.200 -0.096 0.000 2.204 224 E HA -0.068 4.282 4.350 -0.000 0.000 0.195 224 E C 1.953 178.552 176.600 -0.002 0.000 0.990 224 E CA 0.676 57.028 56.400 -0.081 0.000 0.821 224 E CB -0.111 29.531 29.700 -0.098 0.000 0.750 224 E HN 0.374 nan 8.360 nan 0.000 0.477 225 V N 0.546 120.466 119.914 0.011 0.000 2.283 225 V HA -0.186 3.934 4.120 -0.000 0.000 0.243 225 V C 2.545 178.692 176.094 0.088 0.000 1.039 225 V CA 1.127 63.452 62.300 0.042 0.000 1.016 225 V CB -0.496 31.344 31.823 0.029 0.000 0.650 225 V HN 0.056 nan 8.190 nan 0.000 0.449 226 V N -1.832 118.138 119.914 0.093 0.000 2.332 226 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 226 V C 0.843 177.099 176.094 0.271 0.000 1.055 226 V CA 1.566 63.953 62.300 0.145 0.000 1.038 226 V CB -0.271 31.613 31.823 0.102 0.000 0.651 226 V HN 0.747 nan 8.190 nan 0.000 0.450 227 W N 1.330 122.632 121.300 0.002 0.000 2.527 227 W HA 0.446 5.106 4.660 -0.000 0.000 0.293 227 W C -3.262 173.248 176.519 -0.015 0.000 1.036 227 W CA -3.434 53.926 57.345 0.025 0.000 1.233 227 W CB 0.666 30.138 29.460 0.020 0.000 1.116 227 W HN 0.037 nan 8.180 nan 0.000 0.335 228 P HA 0.272 nan 4.420 nan 0.000 0.262 228 P C 0.853 178.120 177.300 -0.056 0.000 1.199 228 P CA 2.339 65.474 63.100 0.058 0.000 0.763 228 P CB 0.797 32.553 31.700 0.093 0.000 0.790 229 G N 1.655 110.338 108.800 -0.196 0.000 2.278 229 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.210 229 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.210 229 G C 1.012 175.613 174.900 -0.498 0.000 1.000 229 G CA 0.121 45.054 45.100 -0.278 0.000 0.635 229 G HN 0.340 nan 8.290 nan 0.000 0.495 230 V N 2.130 121.600 119.914 -0.740 0.000 2.324 230 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 230 V C 3.178 178.755 176.094 -0.861 0.000 1.060 230 V CA 3.473 65.196 62.300 -0.963 0.000 1.042 230 V CB -1.414 29.892 31.823 -0.861 0.000 0.650 230 V HN 0.966 nan 8.190 nan 0.000 0.450 231 T N -2.978 111.026 114.554 -0.917 0.000 3.035 231 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 231 T C 1.820 176.166 174.700 -0.590 0.000 1.109 231 T CA 1.375 62.729 62.100 -1.243 0.000 1.119 231 T CB -0.198 68.207 68.868 -0.773 0.000 0.900 231 T HN 0.427 nan 8.240 nan 0.000 0.503 232 S N 1.084 116.547 115.700 -0.395 0.000 2.414 232 S HA 0.285 4.755 4.470 -0.000 0.000 0.227 232 S C 0.999 175.506 174.600 -0.156 0.000 1.022 232 S CA 0.167 58.236 58.200 -0.218 0.000 0.958 232 S CB -0.436 62.658 63.200 -0.177 0.000 0.797 232 S HN 0.527 nan 8.310 nan 0.000 0.493 233 M N 1.837 121.322 119.600 -0.192 0.000 2.246 233 M HA 0.024 4.504 4.480 -0.000 0.000 0.327 233 M C -1.618 174.669 176.300 -0.022 0.000 1.090 233 M CA -0.990 54.245 55.300 -0.109 0.000 1.087 233 M CB -0.404 32.112 32.600 -0.141 0.000 1.587 233 M HN -0.066 nan 8.290 nan 0.000 0.444 234 P HA -0.185 nan 4.420 nan 0.000 0.214 234 P C 0.339 177.646 177.300 0.011 0.000 1.163 234 P CA 1.499 64.590 63.100 -0.015 0.000 0.889 234 P CB 0.102 31.784 31.700 -0.029 0.000 0.790 235 D N -3.036 117.388 120.400 0.040 0.000 2.328 235 D HA -0.000 4.640 4.640 -0.000 0.000 0.221 235 D C 0.387 176.750 176.300 0.105 0.000 1.072 235 D CA -0.151 53.882 54.000 0.055 0.000 0.850 235 D CB -0.303 40.533 40.800 0.061 0.000 0.922 235 D HN 0.224 nan 8.370 nan 0.000 0.516 236 Y N 2.225 122.521 120.300 -0.007 0.000 2.578 236 Y HA 0.038 4.588 4.550 -0.000 0.000 0.339 236 Y C 0.104 175.777 175.900 -0.379 0.000 1.231 236 Y CA 0.294 58.363 58.100 -0.053 0.000 1.461 236 Y CB 0.514 38.927 38.460 -0.079 0.000 1.323 236 Y HN -0.365 nan 8.280 nan 0.000 0.590 237 K N 7.601 126.909 120.400 -1.820 0.000 2.443 237 K HA 0.228 4.548 4.320 -0.000 0.000 0.252 237 K C -2.126 173.649 176.600 -1.376 0.000 0.933 237 K CA -1.910 53.535 56.287 -1.404 0.000 0.792 237 K CB 2.163 33.876 32.500 -1.311 0.000 1.185 237 K HN 0.388 nan 8.250 nan 0.000 0.425 238 P HA -0.165 nan 4.420 nan 0.000 0.222 238 P C 0.860 178.025 177.300 -0.225 0.000 1.147 238 P CA 1.158 64.135 63.100 -0.206 0.000 0.790 238 P CB 0.218 31.882 31.700 -0.059 0.000 0.780 239 S N -2.001 113.534 115.700 -0.274 0.000 2.607 239 S HA 0.006 4.476 4.470 -0.000 0.000 0.224 239 S C 0.629 175.213 174.600 -0.026 0.000 0.969 239 S CA -0.445 57.674 58.200 -0.135 0.000 0.927 239 S CB -1.157 61.988 63.200 -0.093 0.000 0.772 239 S HN -0.193 nan 8.310 nan 0.000 0.533 240 F N 3.570 123.418 119.950 -0.170 0.000 2.572 240 F HA 0.371 4.898 4.527 -0.000 0.000 0.370 240 F C -1.976 173.636 175.800 -0.313 0.000 1.103 240 F CA -2.795 55.114 58.000 -0.152 0.000 1.286 240 F CB -0.659 38.255 39.000 -0.142 0.000 1.105 240 F HN 0.067 nan 8.300 nan 0.000 0.583 241 P HA 0.011 nan 4.420 nan 0.000 0.266 241 P C -0.841 176.059 177.300 -0.666 0.000 1.195 241 P CA 0.071 62.700 63.100 -0.784 0.000 0.768 241 P CB 0.334 31.047 31.700 -1.645 0.000 0.838 242 K N 3.049 123.129 120.400 -0.533 0.000 2.296 242 K HA 0.205 4.525 4.320 -0.000 0.000 0.257 242 K C -0.461 175.980 176.600 -0.265 0.000 1.088 242 K CA -0.330 55.772 56.287 -0.308 0.000 0.980 242 K CB 0.625 33.015 32.500 -0.183 0.000 1.430 242 K HN 0.483 nan 8.250 nan 0.000 0.441 243 W N 1.222 122.474 121.300 -0.079 0.000 2.313 243 W HA 0.342 5.002 4.660 -0.000 0.000 0.328 243 W C 0.470 176.987 176.519 -0.002 0.000 1.197 243 W CA -0.955 56.375 57.345 -0.026 0.000 1.235 243 W CB 1.160 30.629 29.460 0.014 0.000 1.158 243 W HN 0.445 nan 8.180 nan 0.000 0.578 244 A N 3.269 126.250 122.820 0.268 0.000 2.316 244 A HA 0.406 4.726 4.320 -0.000 0.000 0.284 244 A C 0.285 177.980 177.584 0.185 0.000 1.115 244 A CA -0.644 51.496 52.037 0.171 0.000 0.812 244 A CB 0.380 19.453 19.000 0.122 0.000 1.064 244 A HN 0.677 nan 8.150 nan 0.000 0.489 245 R N 1.335 121.930 120.500 0.159 0.000 2.522 245 R HA 0.060 4.400 4.340 -0.000 0.000 0.284 245 R C -0.303 176.080 176.300 0.139 0.000 1.032 245 R CA -0.117 56.085 56.100 0.169 0.000 1.049 245 R CB 0.299 30.693 30.300 0.156 0.000 0.956 245 R HN 0.741 nan 8.270 nan 0.000 0.422 246 Q N 1.986 121.866 119.800 0.133 0.000 2.394 246 Q HA -0.013 4.327 4.340 -0.000 0.000 0.248 246 Q C -0.531 175.538 176.000 0.115 0.000 0.992 246 Q CA 0.015 55.872 55.803 0.090 0.000 0.888 246 Q CB 0.637 29.397 28.738 0.038 0.000 1.257 246 Q HN 0.576 nan 8.270 nan 0.000 0.462 247 D N 0.875 121.321 120.400 0.076 0.000 2.472 247 D HA -0.103 4.537 4.640 -0.000 0.000 0.248 247 D C 0.288 176.649 176.300 0.101 0.000 1.174 247 D CA 0.207 54.260 54.000 0.088 0.000 0.883 247 D CB 0.224 41.051 40.800 0.044 0.000 1.149 247 D HN 0.401 nan 8.370 nan 0.000 0.488 248 F N 2.516 122.451 119.950 -0.026 0.000 2.325 248 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 248 F C 2.574 178.333 175.800 -0.068 0.000 1.090 248 F CA 1.332 59.302 58.000 -0.050 0.000 1.392 248 F CB -0.055 38.918 39.000 -0.045 0.000 1.053 248 F HN 0.477 nan 8.300 nan 0.000 0.521 249 S N -0.951 114.795 115.700 0.076 0.000 2.507 249 S HA -0.126 4.344 4.470 -0.000 0.000 0.235 249 S C 1.651 176.204 174.600 -0.079 0.000 0.988 249 S CA 0.744 58.939 58.200 -0.008 0.000 0.944 249 S CB -0.469 62.744 63.200 0.020 0.000 0.762 249 S HN 0.427 nan 8.310 nan 0.000 0.526 250 K N 0.224 120.569 120.400 -0.093 0.000 2.367 250 K HA 0.296 4.616 4.320 -0.000 0.000 0.194 250 K C 1.317 177.806 176.600 -0.185 0.000 1.027 250 K CA 0.213 56.432 56.287 -0.113 0.000 1.075 250 K CB 0.354 32.811 32.500 -0.072 0.000 0.845 250 K HN 0.229 nan 8.250 nan 0.000 0.529 251 V N 0.865 120.605 119.914 -0.290 0.000 2.500 251 V HA -0.067 4.053 4.120 -0.000 0.000 0.243 251 V C 1.019 176.854 176.094 -0.431 0.000 1.039 251 V CA 0.929 62.984 62.300 -0.408 0.000 1.053 251 V CB 0.658 32.099 31.823 -0.638 0.000 0.695 251 V HN 0.122 nan 8.190 nan 0.000 0.463 252 V N -2.682 116.961 119.914 -0.452 0.000 2.320 252 V HA 0.438 4.558 4.120 -0.000 0.000 0.257 252 V C -1.931 174.019 176.094 -0.241 0.000 0.996 252 V CA -1.540 60.538 62.300 -0.371 0.000 0.928 252 V CB 0.372 31.916 31.823 -0.465 0.000 1.169 252 V HN 0.219 nan 8.190 nan 0.000 0.475 253 P HA -0.025 nan 4.420 nan 0.000 0.217 253 P C -1.281 175.964 177.300 -0.091 0.000 1.148 253 P CA 1.716 64.744 63.100 -0.119 0.000 0.828 253 P CB -0.838 30.799 31.700 -0.106 0.000 0.783 254 P HA -0.001 nan 4.420 nan 0.000 0.229 254 P C 0.130 177.404 177.300 -0.042 0.000 1.160 254 P CA 0.547 63.608 63.100 -0.065 0.000 0.777 254 P CB -0.079 31.579 31.700 -0.069 0.000 0.814 255 L N 1.697 122.878 121.223 -0.070 0.000 2.371 255 L HA 0.148 4.488 4.340 -0.000 0.000 0.272 255 L C 0.888 177.768 176.870 0.016 0.000 1.124 255 L CA -0.403 54.420 54.840 -0.028 0.000 0.816 255 L CB -0.021 41.973 42.059 -0.109 0.000 1.129 255 L HN 0.034 nan 8.230 nan 0.000 0.448 256 D N 2.016 122.458 120.400 0.070 0.000 2.414 256 D HA -0.034 4.606 4.640 -0.000 0.000 0.251 256 D C 0.694 177.046 176.300 0.086 0.000 1.252 256 D CA -0.406 53.641 54.000 0.078 0.000 0.999 256 D CB 0.468 41.330 40.800 0.103 0.000 1.093 256 D HN 0.668 nan 8.370 nan 0.000 0.515 257 E N -0.403 119.848 120.200 0.085 0.000 2.085 257 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 257 E C 0.996 177.673 176.600 0.127 0.000 0.994 257 E CA 1.346 57.800 56.400 0.090 0.000 0.801 257 E CB 0.056 29.801 29.700 0.076 0.000 0.743 257 E HN 0.335 nan 8.360 nan 0.000 0.453 258 D N -0.416 120.093 120.400 0.181 0.000 2.117 258 D HA -0.095 4.545 4.640 -0.000 0.000 0.198 258 D C 1.833 178.232 176.300 0.165 0.000 0.982 258 D CA 1.340 55.515 54.000 0.291 0.000 0.828 258 D CB -0.653 40.361 40.800 0.357 0.000 0.967 258 D HN 0.370 nan 8.370 nan 0.000 0.464 259 G N 0.628 109.502 108.800 0.124 0.000 2.418 259 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 259 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 259 G C 1.723 176.532 174.900 -0.151 0.000 1.158 259 G CA 0.344 45.296 45.100 -0.247 0.000 0.771 259 G HN 0.210 nan 8.290 nan 0.000 0.545 260 R N 0.293 120.791 120.500 -0.004 0.000 2.081 260 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 260 R C 2.943 179.263 176.300 0.034 0.000 1.131 260 R CA 1.423 57.582 56.100 0.100 0.000 0.960 260 R CB -0.526 29.868 30.300 0.157 0.000 0.856 260 R HN 0.441 nan 8.270 nan 0.000 0.436 261 S N 1.165 116.880 115.700 0.026 0.000 2.353 261 S HA -0.158 4.312 4.470 -0.000 0.000 0.222 261 S C 1.984 176.585 174.600 0.001 0.000 1.035 261 S CA 1.238 59.474 58.200 0.061 0.000 1.025 261 S CB -0.259 63.088 63.200 0.245 0.000 0.902 261 S HN 0.240 nan 8.310 nan 0.000 0.440 262 L N 1.279 122.354 121.223 -0.245 0.000 2.013 262 L HA 0.010 4.350 4.340 -0.000 0.000 0.212 262 L C 2.240 179.045 176.870 -0.107 0.000 1.073 262 L CA 1.977 56.569 54.840 -0.413 0.000 0.753 262 L CB -0.997 40.554 42.059 -0.846 0.000 0.890 262 L HN 0.512 nan 8.230 nan 0.000 0.432 263 L N -1.285 119.927 121.223 -0.019 0.000 2.156 263 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 263 L C 2.416 179.318 176.870 0.053 0.000 1.095 263 L CA 1.749 56.641 54.840 0.086 0.000 0.770 263 L CB -0.648 41.457 42.059 0.077 0.000 0.914 263 L HN 0.285 nan 8.230 nan 0.000 0.439 264 S N -0.416 115.234 115.700 -0.083 0.000 2.359 264 S HA -0.257 4.213 4.470 -0.000 0.000 0.224 264 S C 1.834 176.416 174.600 -0.030 0.000 1.035 264 S CA 1.771 59.811 58.200 -0.268 0.000 1.018 264 S CB -0.370 62.596 63.200 -0.390 0.000 0.876 264 S HN 0.609 nan 8.310 nan 0.000 0.448 265 Q N 0.185 120.018 119.800 0.055 0.000 2.230 265 Q HA 0.115 4.455 4.340 -0.000 0.000 0.202 265 Q C 2.001 178.079 176.000 0.131 0.000 0.963 265 Q CA 0.861 56.757 55.803 0.155 0.000 0.866 265 Q CB -0.263 28.550 28.738 0.127 0.000 0.931 265 Q HN 0.548 nan 8.270 nan 0.000 0.452 266 M N -0.151 119.497 119.600 0.079 0.000 2.476 266 M HA -0.042 4.438 4.480 -0.000 0.000 0.262 266 M C 1.117 177.452 176.300 0.058 0.000 1.079 266 M CA 1.011 56.355 55.300 0.073 0.000 1.104 266 M CB 0.369 32.998 32.600 0.047 0.000 1.409 266 M HN 0.153 nan 8.290 nan 0.000 0.467 267 L N -1.917 119.326 121.223 0.033 0.000 2.959 267 L HA 0.200 4.540 4.340 -0.000 0.000 0.259 267 L C 0.063 177.006 176.870 0.122 0.000 1.185 267 L CA -0.461 54.360 54.840 -0.032 0.000 0.998 267 L CB -0.226 41.718 42.059 -0.192 0.000 1.337 267 L HN 0.113 nan 8.230 nan 0.000 0.555 268 H N -0.933 118.163 119.070 0.042 0.000 3.140 268 H HA -0.143 4.413 4.556 -0.000 0.000 0.316 268 H C 0.704 176.019 175.328 -0.021 0.000 0.986 268 H CA 1.050 57.110 56.048 0.020 0.000 1.397 268 H CB 0.495 30.265 29.762 0.013 0.000 1.377 268 H HN 0.030 nan 8.280 nan 0.000 0.585 269 Y N 1.119 121.382 120.300 -0.060 0.000 2.163 269 Y HA -0.166 4.384 4.550 -0.000 0.000 0.288 269 Y C 1.360 176.656 175.900 -1.007 0.000 1.136 269 Y CA 1.637 59.513 58.100 -0.374 0.000 1.147 269 Y CB -0.019 38.325 38.460 -0.194 0.000 0.987 269 Y HN 0.654 nan 8.280 nan 0.000 0.509 270 D N 0.571 120.634 120.400 -0.561 0.000 2.382 270 D HA 0.019 4.659 4.640 -0.000 0.000 0.259 270 D C -1.937 174.184 176.300 -0.298 0.000 1.224 270 D CA -1.877 51.693 54.000 -0.716 0.000 0.894 270 D CB 1.181 41.903 40.800 -0.130 0.000 1.127 270 D HN 0.038 nan 8.370 nan 0.000 0.487 271 P HA -0.120 nan 4.420 nan 0.000 0.218 271 P C 0.928 178.215 177.300 -0.022 0.000 1.148 271 P CA 0.877 63.930 63.100 -0.077 0.000 0.822 271 P CB 0.284 31.984 31.700 -0.000 0.000 0.784 272 N N -0.856 117.842 118.700 -0.002 0.000 2.396 272 N HA -0.072 4.668 4.740 -0.000 0.000 0.180 272 N C 1.274 176.765 175.510 -0.031 0.000 1.028 272 N CA 0.898 53.953 53.050 0.008 0.000 0.893 272 N CB -0.047 38.465 38.487 0.043 0.000 0.967 272 N HN 0.141 nan 8.380 nan 0.000 0.440 273 K N 0.852 121.208 120.400 -0.074 0.000 2.356 273 K HA 0.076 4.396 4.320 -0.000 0.000 0.195 273 K C 0.768 177.192 176.600 -0.294 0.000 1.037 273 K CA -0.089 56.071 56.287 -0.211 0.000 1.014 273 K CB 0.125 32.449 32.500 -0.294 0.000 0.815 273 K HN 0.129 nan 8.250 nan 0.000 0.507 274 R N 1.642 122.074 120.500 -0.113 0.000 2.570 274 R HA 0.080 4.420 4.340 -0.000 0.000 0.277 274 R C 0.170 176.469 176.300 -0.001 0.000 1.039 274 R CA -0.035 56.062 56.100 -0.005 0.000 1.065 274 R CB 0.114 30.466 30.300 0.086 0.000 0.964 274 R HN 0.063 nan 8.270 nan 0.000 0.428 275 I N 3.133 123.720 120.570 0.028 0.000 2.836 275 I HA -0.045 4.125 4.170 -0.000 0.000 0.285 275 I C 0.197 176.362 176.117 0.080 0.000 1.174 275 I CA 0.422 61.752 61.300 0.049 0.000 1.405 275 I CB 0.824 38.873 38.000 0.083 0.000 1.385 275 I HN 0.839 nan 8.210 nan 0.000 0.594 276 S N 5.555 121.305 115.700 0.084 0.000 2.646 276 S HA 0.472 4.942 4.470 -0.000 0.000 0.276 276 S C 0.979 175.648 174.600 0.115 0.000 1.222 276 S CA -0.206 58.060 58.200 0.109 0.000 1.014 276 S CB 1.725 64.984 63.200 0.099 0.000 0.991 276 S HN 0.834 nan 8.310 nan 0.000 0.533 277 A N 2.130 125.028 122.820 0.130 0.000 1.917 277 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 277 A C 2.156 179.768 177.584 0.047 0.000 1.182 277 A CA 1.999 54.076 52.037 0.066 0.000 0.633 277 A CB -0.981 18.026 19.000 0.012 0.000 0.819 277 A HN 0.946 nan 8.150 nan 0.000 0.448 278 K N -0.506 119.933 120.400 0.066 0.000 2.057 278 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 278 K C 2.164 178.810 176.600 0.076 0.000 1.049 278 K CA 1.254 57.573 56.287 0.054 0.000 0.931 278 K CB -0.321 32.216 32.500 0.063 0.000 0.714 278 K HN 0.378 nan 8.250 nan 0.000 0.440 279 A N 0.975 123.850 122.820 0.093 0.000 1.930 279 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 279 A C 2.277 179.963 177.584 0.169 0.000 1.175 279 A CA 1.580 53.685 52.037 0.113 0.000 0.627 279 A CB -0.583 18.475 19.000 0.096 0.000 0.815 279 A HN 0.466 nan 8.150 nan 0.000 0.443 280 A N -0.140 122.785 122.820 0.175 0.000 1.972 280 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 280 A C 2.054 179.856 177.584 0.362 0.000 1.169 280 A CA 1.404 53.600 52.037 0.264 0.000 0.635 280 A CB -0.590 18.531 19.000 0.201 0.000 0.810 280 A HN 0.474 nan 8.150 nan 0.000 0.446 281 L N -1.123 120.208 121.223 0.180 0.000 2.265 281 L HA -0.160 4.180 4.340 -0.000 0.000 0.215 281 L C 2.693 179.740 176.870 0.294 0.000 1.117 281 L CA 0.844 55.749 54.840 0.107 0.000 0.782 281 L CB -0.251 41.778 42.059 -0.050 0.000 0.914 281 L HN 0.453 nan 8.230 nan 0.000 0.441 282 A N -2.455 120.532 122.820 0.279 0.000 2.195 282 A HA -0.037 4.283 4.320 -0.000 0.000 0.210 282 A C 0.993 178.753 177.584 0.293 0.000 1.165 282 A CA -0.170 52.016 52.037 0.249 0.000 0.806 282 A CB -0.426 18.666 19.000 0.153 0.000 0.847 282 A HN 0.294 nan 8.150 nan 0.000 0.482 283 H N 1.420 120.673 119.070 0.306 0.000 3.038 283 H HA 0.010 4.566 4.556 -0.000 0.000 0.338 283 H C -1.441 174.032 175.328 0.241 0.000 1.041 283 H CA -0.500 55.703 56.048 0.258 0.000 1.394 283 H CB 1.061 30.984 29.762 0.269 0.000 1.357 283 H HN 0.111 nan 8.280 nan 0.000 0.600 284 P HA -0.189 nan 4.420 nan 0.000 0.221 284 P C 1.582 179.023 177.300 0.236 0.000 1.145 284 P CA 0.829 64.011 63.100 0.136 0.000 0.795 284 P CB -0.263 31.439 31.700 0.003 0.000 0.775 285 F N 0.437 120.562 119.950 0.291 0.000 2.236 285 F HA -0.150 4.377 4.527 -0.000 0.000 0.302 285 F C 1.357 176.952 175.800 -0.342 0.000 1.073 285 F CA 1.358 59.285 58.000 -0.121 0.000 1.336 285 F CB -0.644 38.093 39.000 -0.439 0.000 1.040 285 F HN -0.251 nan 8.300 nan 0.000 0.507 286 F N -0.153 119.818 119.950 0.036 0.000 2.693 286 F HA 0.133 4.660 4.527 -0.000 0.000 0.303 286 F C 2.028 177.698 175.800 -0.216 0.000 1.097 286 F CA -0.012 57.875 58.000 -0.189 0.000 1.330 286 F CB -0.910 38.062 39.000 -0.047 0.000 1.067 286 F HN -0.070 nan 8.300 nan 0.000 0.565 287 Q N 1.445 121.237 119.800 -0.015 0.000 2.142 287 Q HA -0.249 4.091 4.340 -0.000 0.000 0.213 287 Q C 1.433 177.379 176.000 -0.089 0.000 1.004 287 Q CA 2.421 58.205 55.803 -0.032 0.000 0.883 287 Q CB -0.231 28.487 28.738 -0.033 0.000 0.939 287 Q HN 0.488 nan 8.270 nan 0.000 0.413 288 D N -1.516 118.797 120.400 -0.146 0.000 2.440 288 D HA 0.049 4.689 4.640 -0.000 0.000 0.216 288 D C 0.044 176.240 176.300 -0.174 0.000 1.150 288 D CA -0.230 53.686 54.000 -0.141 0.000 0.832 288 D CB -0.418 40.304 40.800 -0.131 0.000 0.992 288 D HN 0.137 nan 8.370 nan 0.000 0.502 289 V N 1.883 121.658 119.914 -0.233 0.000 2.788 289 V HA 0.234 4.354 4.120 -0.000 0.000 0.307 289 V C 0.436 176.412 176.094 -0.196 0.000 1.069 289 V CA 0.961 63.106 62.300 -0.259 0.000 1.173 289 V CB 0.746 32.289 31.823 -0.466 0.000 0.925 289 V HN 0.578 nan 8.190 nan 0.000 0.492 290 T N 3.276 117.752 114.554 -0.129 0.000 2.742 290 T HA 0.479 4.829 4.350 -0.000 0.000 0.282 290 T C -0.481 174.196 174.700 -0.039 0.000 1.025 290 T CA -0.828 61.226 62.100 -0.077 0.000 1.020 290 T CB 1.592 70.422 68.868 -0.063 0.000 1.317 290 T HN 0.656 nan 8.240 nan 0.000 0.538 291 K N 1.873 122.264 120.400 -0.016 0.000 2.606 291 K HA 0.410 4.730 4.320 -0.000 0.000 0.196 291 K C -2.587 174.010 176.600 -0.006 0.000 1.048 291 K CA -1.699 54.593 56.287 0.009 0.000 1.017 291 K CB 0.233 32.753 32.500 0.033 0.000 1.413 291 K HN 0.407 nan 8.250 nan 0.000 0.568 292 P HA 0.005 nan 4.420 nan 0.000 0.272 292 P C -0.740 176.543 177.300 -0.029 0.000 1.230 292 P CA -0.642 62.436 63.100 -0.036 0.000 0.788 292 P CB 0.799 32.463 31.700 -0.059 0.000 0.949 293 V N -1.148 118.760 119.914 -0.009 0.000 2.483 293 V HA 0.657 4.777 4.120 -0.000 0.000 0.295 293 V C -2.284 173.823 176.094 0.023 0.000 1.035 293 V CA -2.187 60.117 62.300 0.006 0.000 0.896 293 V CB 0.927 32.759 31.823 0.015 0.000 0.986 293 V HN 0.457 nan 8.190 nan 0.000 0.447 294 P HA 0.208 nan 4.420 nan 0.000 0.277 294 P C -0.603 176.819 177.300 0.202 0.000 1.240 294 P CA -0.176 62.984 63.100 0.100 0.000 0.798 294 P CB 0.419 32.043 31.700 -0.127 0.000 0.979 295 H N 3.112 122.300 119.070 0.196 0.000 3.067 295 H HA 0.231 4.787 4.556 -0.000 0.000 0.265 295 H C -0.513 174.955 175.328 0.233 0.000 1.234 295 H CA -0.522 55.619 56.048 0.155 0.000 1.452 295 H CB -0.185 29.645 29.762 0.114 0.000 1.527 295 H HN 0.272 nan 8.280 nan 0.000 0.486 296 L N 6.136 127.472 121.223 0.188 0.000 2.283 296 L HA 0.190 4.530 4.340 -0.000 0.000 0.287 296 L C 0.457 177.334 176.870 0.012 0.000 1.073 296 L CA -0.532 54.360 54.840 0.086 0.000 0.822 296 L CB 0.604 42.681 42.059 0.031 0.000 1.186 296 L HN 0.599 nan 8.230 nan 0.000 0.436 297 R N 4.028 124.461 120.500 -0.113 0.000 4.154 297 R HA 0.283 4.623 4.340 -0.000 0.000 0.186 297 R C -0.173 176.136 176.300 0.016 0.000 1.750 297 R CA 0.165 56.215 56.100 -0.083 0.000 1.431 297 R CB -0.507 29.704 30.300 -0.148 0.000 1.383 297 R HN 0.511 nan 8.270 nan 0.000 0.788 298 L N 0.000 121.251 121.223 0.047 0.000 2.949 298 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 298 L CA 0.000 54.878 54.840 0.063 0.000 0.813 298 L CB 0.000 42.102 42.059 0.071 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502