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 3eid_1_C DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLXXX XEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HXXVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.560 32.600 -0.066 0.000 1.302 2 E N 0.364 120.549 120.200 -0.026 0.000 2.418 2 E HA 0.038 4.388 4.350 0.000 0.000 0.197 2 E C 1.124 177.675 176.600 -0.081 0.000 1.026 2 E CA 1.526 57.900 56.400 -0.044 0.000 0.862 2 E CB -1.034 28.639 29.700 -0.044 0.000 0.799 2 E HN 0.652 nan 8.360 nan 0.000 0.518 3 N N -0.707 117.904 118.700 -0.148 0.000 2.515 3 N HA 0.075 4.815 4.740 0.000 0.000 0.185 3 N C -0.812 174.400 175.510 -0.496 0.000 1.109 3 N CA 0.271 53.115 53.050 -0.344 0.000 0.903 3 N CB -0.034 38.154 38.487 -0.499 0.000 0.969 3 N HN 0.392 nan 8.380 nan 0.000 0.450 4 F N 0.359 120.244 119.950 -0.107 0.000 2.458 4 F HA 0.308 4.835 4.527 0.000 0.000 0.336 4 F C 0.534 176.266 175.800 -0.113 0.000 1.114 4 F CA -1.122 56.812 58.000 -0.110 0.000 0.987 4 F CB 1.518 40.437 39.000 -0.135 0.000 1.130 4 F HN -0.276 nan 8.300 nan 0.000 0.458 5 Q N 4.171 124.019 119.800 0.080 0.000 2.360 5 Q HA 0.271 4.611 4.340 0.000 0.000 0.254 5 Q C -0.933 175.068 176.000 0.001 0.000 0.975 5 Q CA -0.435 55.374 55.803 0.010 0.000 0.912 5 Q CB 0.681 29.410 28.738 -0.016 0.000 1.212 5 Q HN 0.450 nan 8.270 nan 0.000 0.452 6 K N 2.930 123.299 120.400 -0.052 0.000 2.416 6 K HA 0.101 4.421 4.320 0.000 0.000 0.283 6 K C 0.096 176.667 176.600 -0.047 0.000 1.037 6 K CA -0.210 56.020 56.287 -0.093 0.000 0.995 6 K CB 1.135 33.483 32.500 -0.252 0.000 0.938 6 K HN 0.468 nan 8.250 nan 0.000 0.475 7 V N 2.217 122.119 119.914 -0.020 0.000 2.627 7 V HA -0.052 4.068 4.120 0.000 0.000 0.239 7 V C 0.346 176.456 176.094 0.026 0.000 1.077 7 V CA 0.964 63.254 62.300 -0.017 0.000 1.103 7 V CB -0.048 31.738 31.823 -0.062 0.000 0.802 7 V HN 0.949 nan 8.190 nan 0.000 0.482 8 E N -0.380 119.864 120.200 0.073 0.000 2.390 8 E HA 0.354 4.704 4.350 0.000 0.000 0.280 8 E C -1.036 175.693 176.600 0.215 0.000 0.992 8 E CA -0.877 55.596 56.400 0.122 0.000 0.790 8 E CB 1.849 31.588 29.700 0.065 0.000 1.248 8 E HN 0.071 nan 8.360 nan 0.000 0.447 9 K N 2.229 122.742 120.400 0.188 0.000 2.322 9 K HA 0.215 4.535 4.320 0.000 0.000 0.283 9 K C 0.543 177.136 176.600 -0.012 0.000 1.042 9 K CA -0.045 56.242 56.287 -0.000 0.000 0.958 9 K CB 0.494 32.953 32.500 -0.069 0.000 0.984 9 K HN 0.698 nan 8.250 nan 0.000 0.473 10 I N 0.206 120.748 120.570 -0.046 0.000 4.244 10 I HA 0.386 4.556 4.170 0.000 0.000 0.318 10 I C 0.566 176.663 176.117 -0.034 0.000 1.282 10 I CA -0.380 60.925 61.300 0.008 0.000 1.276 10 I CB 1.032 39.092 38.000 0.100 0.000 1.183 10 I HN 0.490 nan 8.210 nan 0.000 0.431 11 G N 0.778 109.522 108.800 -0.093 0.000 2.642 11 G HA2 0.672 4.632 3.960 0.000 0.000 0.293 11 G HA3 0.672 4.632 3.960 0.000 0.000 0.293 11 G C -1.897 172.929 174.900 -0.124 0.000 1.341 11 G CA -0.285 44.760 45.100 -0.093 0.000 0.916 11 G HN 0.092 nan 8.290 nan 0.000 0.474 12 E N -0.463 119.683 120.200 -0.091 0.000 2.334 12 E HA 0.561 4.911 4.350 0.000 0.000 0.280 12 E C 0.257 176.820 176.600 -0.061 0.000 0.899 12 E CA -0.147 56.203 56.400 -0.084 0.000 0.813 12 E CB 1.048 30.706 29.700 -0.069 0.000 1.318 12 E HN 0.770 nan 8.360 nan 0.000 0.399 13 G N 1.075 109.840 108.800 -0.057 0.000 2.940 13 G HA2 0.311 4.271 3.960 0.000 0.000 0.164 13 G HA3 0.311 4.271 3.960 0.000 0.000 0.164 13 G C 0.292 175.172 174.900 -0.033 0.000 1.326 13 G CA 0.129 45.203 45.100 -0.042 0.000 1.020 13 G HN 0.422 nan 8.290 nan 0.000 0.586 14 T N -1.215 113.324 114.554 -0.025 0.000 2.969 14 T HA 0.165 4.515 4.350 0.000 0.000 0.250 14 T C 2.163 176.854 174.700 -0.015 0.000 1.021 14 T CA 1.084 63.173 62.100 -0.018 0.000 1.003 14 T CB -0.341 68.519 68.868 -0.013 0.000 1.040 14 T HN 0.561 nan 8.240 nan 0.000 0.492 15 Y N 1.894 122.185 120.300 -0.015 0.000 2.128 15 Y HA 0.373 4.923 4.550 0.000 0.000 0.284 15 Y C 1.583 177.472 175.900 -0.019 0.000 1.154 15 Y CA 0.829 58.922 58.100 -0.011 0.000 1.149 15 Y CB -0.746 37.712 38.460 -0.004 0.000 0.976 15 Y HN 0.538 nan 8.280 nan 0.000 0.505 16 G N -2.647 106.137 108.800 -0.027 0.000 2.341 16 G HA2 0.452 4.412 3.960 0.000 0.000 0.299 16 G HA3 0.452 4.412 3.960 0.000 0.000 0.299 16 G C -1.709 173.158 174.900 -0.056 0.000 1.274 16 G CA -0.021 45.060 45.100 -0.033 0.000 0.853 16 G HN 0.699 nan 8.290 nan 0.000 0.493 17 V N -0.064 119.809 119.914 -0.068 0.000 2.472 17 V HA 0.664 4.784 4.120 0.000 0.000 0.290 17 V C 0.033 175.968 176.094 -0.265 0.000 1.037 17 V CA -0.789 61.387 62.300 -0.206 0.000 0.908 17 V CB 1.383 33.051 31.823 -0.259 0.000 0.985 17 V HN 0.638 nan 8.190 nan 0.000 0.454 18 V N 4.854 124.558 119.914 -0.351 0.000 2.384 18 V HA 0.489 4.609 4.120 0.000 0.000 0.287 18 V C -0.921 174.974 176.094 -0.331 0.000 1.020 18 V CA -0.546 61.626 62.300 -0.213 0.000 0.850 18 V CB 0.957 32.720 31.823 -0.100 0.000 0.987 18 V HN 0.756 nan 8.190 nan 0.000 0.436 19 Y N 2.426 122.760 120.300 0.056 0.000 2.446 19 Y HA 0.492 5.042 4.550 0.000 0.000 0.338 19 Y C 0.351 176.260 175.900 0.016 0.000 1.055 19 Y CA -0.962 57.158 58.100 0.032 0.000 1.101 19 Y CB 1.590 40.062 38.460 0.020 0.000 1.221 19 Y HN 0.448 nan 8.280 nan 0.000 0.460 20 K N 2.002 122.474 120.400 0.120 0.000 2.297 20 K HA 0.741 5.061 4.320 0.000 0.000 0.286 20 K C -1.017 175.530 176.600 -0.087 0.000 1.053 20 K CA -0.130 56.079 56.287 -0.130 0.000 0.940 20 K CB 0.350 32.646 32.500 -0.341 0.000 1.019 20 K HN 0.847 nan 8.250 nan 0.000 0.475 21 A N 4.049 126.803 122.820 -0.109 0.000 2.527 21 A HA 0.624 4.944 4.320 0.000 0.000 0.293 21 A C -1.329 176.260 177.584 0.009 0.000 1.117 21 A CA -1.038 50.988 52.037 -0.019 0.000 0.723 21 A CB 1.290 20.308 19.000 0.030 0.000 1.313 21 A HN 0.929 nan 8.150 nan 0.000 0.411 22 R N 1.188 121.729 120.500 0.067 0.000 2.740 22 R HA 0.476 4.816 4.340 0.000 0.000 0.282 22 R C -1.077 175.271 176.300 0.079 0.000 0.969 22 R CA -0.706 55.429 56.100 0.057 0.000 0.918 22 R CB 1.288 31.580 30.300 -0.014 0.000 1.175 22 R HN 0.613 nan 8.270 nan 0.000 0.464 23 N N 2.591 121.291 118.700 -0.000 0.000 2.420 23 N HA 0.016 4.756 4.740 0.000 0.000 0.262 23 N C -0.019 175.389 175.510 -0.169 0.000 1.144 23 N CA 0.106 53.024 53.050 -0.221 0.000 0.952 23 N CB 1.112 39.475 38.487 -0.207 0.000 1.081 23 N HN 0.672 nan 8.380 nan 0.000 0.480 24 K N 3.045 123.323 120.400 -0.202 0.000 2.280 24 K HA -0.064 4.256 4.320 0.000 0.000 0.202 24 K C 1.223 177.753 176.600 -0.116 0.000 1.047 24 K CA 0.996 57.205 56.287 -0.131 0.000 0.942 24 K CB 0.379 32.804 32.500 -0.124 0.000 0.739 24 K HN 0.550 nan 8.250 nan 0.000 0.457 25 L N -0.524 120.612 121.223 -0.145 0.000 2.349 25 L HA -0.024 4.316 4.340 0.000 0.000 0.200 25 L C 2.564 179.382 176.870 -0.087 0.000 1.064 25 L CA 0.955 55.729 54.840 -0.111 0.000 0.821 25 L CB -0.302 41.683 42.059 -0.123 0.000 1.027 25 L HN 0.183 nan 8.230 nan 0.000 0.476 26 T N -3.571 110.925 114.554 -0.097 0.000 3.051 26 T HA 0.175 4.525 4.350 0.000 0.000 0.255 26 T C 1.534 176.209 174.700 -0.043 0.000 1.085 26 T CA 0.784 62.847 62.100 -0.062 0.000 1.109 26 T CB 0.580 69.414 68.868 -0.056 0.000 0.921 26 T HN 0.444 nan 8.240 nan 0.000 0.488 27 G N 1.187 109.957 108.800 -0.050 0.000 2.175 27 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 27 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 27 G C -0.141 174.755 174.900 -0.008 0.000 0.982 27 G CA 0.216 45.299 45.100 -0.029 0.000 0.641 27 G HN 0.856 nan 8.290 nan 0.000 0.527 28 E N 0.805 121.006 120.200 0.001 0.000 2.366 28 E HA 0.374 4.724 4.350 0.000 0.000 0.266 28 E C 0.412 177.048 176.600 0.059 0.000 1.015 28 E CA -0.395 56.027 56.400 0.038 0.000 0.906 28 E CB 0.625 30.356 29.700 0.052 0.000 0.979 28 E HN 0.158 nan 8.360 nan 0.000 0.443 29 V N 6.435 126.380 119.914 0.052 0.000 2.427 29 V HA 0.134 4.254 4.120 0.000 0.000 0.268 29 V C 0.453 176.599 176.094 0.087 0.000 1.046 29 V CA -0.239 62.066 62.300 0.009 0.000 0.970 29 V CB 0.421 32.213 31.823 -0.052 0.000 1.001 29 V HN 0.518 nan 8.190 nan 0.000 0.476 30 V N 2.365 122.325 119.914 0.077 0.000 3.158 30 V HA 1.017 5.137 4.120 0.000 0.000 0.315 30 V C 0.044 176.240 176.094 0.170 0.000 1.148 30 V CA -1.098 61.303 62.300 0.168 0.000 1.042 30 V CB 2.026 33.950 31.823 0.168 0.000 1.101 30 V HN 0.886 nan 8.190 nan 0.000 0.448 31 A N 1.879 124.868 122.820 0.281 0.000 2.293 31 A HA 0.759 5.079 4.320 0.000 0.000 0.312 31 A C -0.615 177.114 177.584 0.241 0.000 1.309 31 A CA -0.484 51.731 52.037 0.298 0.000 0.839 31 A CB 0.159 19.363 19.000 0.340 0.000 1.155 31 A HN 0.866 nan 8.150 nan 0.000 0.501 32 L N 2.537 123.851 121.223 0.151 0.000 2.281 32 L HA 0.336 4.676 4.340 0.000 0.000 0.285 32 L C 0.585 177.609 176.870 0.256 0.000 1.074 32 L CA -0.163 54.758 54.840 0.137 0.000 0.817 32 L CB 1.220 43.295 42.059 0.028 0.000 1.168 32 L HN 0.697 nan 8.230 nan 0.000 0.434 33 K N 5.493 126.057 120.400 0.274 0.000 2.419 33 K HA 0.193 4.513 4.320 0.000 0.000 0.244 33 K C -0.338 176.354 176.600 0.154 0.000 1.045 33 K CA -0.614 55.804 56.287 0.219 0.000 1.004 33 K CB 0.646 33.326 32.500 0.300 0.000 1.376 33 K HN 0.370 nan 8.250 nan 0.000 0.460 34 K N 5.050 125.528 120.400 0.130 0.000 2.368 34 K HA 0.159 4.479 4.320 0.000 0.000 0.282 34 K C -0.730 175.788 176.600 -0.136 0.000 1.035 34 K CA -0.066 56.130 56.287 -0.152 0.000 0.973 34 K CB 0.494 32.985 32.500 -0.014 0.000 0.957 34 K HN 0.578 nan 8.250 nan 0.000 0.474 35 I N 3.808 124.246 120.570 -0.221 0.000 2.410 35 I HA 0.217 4.387 4.170 0.000 0.000 0.286 35 I C 0.456 176.496 176.117 -0.129 0.000 1.009 35 I CA -0.613 60.618 61.300 -0.115 0.000 1.111 35 I CB 1.697 39.664 38.000 -0.055 0.000 1.262 35 I HN 0.650 nan 8.210 nan 0.000 0.443 36 R N 6.703 127.154 120.500 -0.081 0.000 2.491 36 R HA 0.637 4.977 4.340 0.000 0.000 0.283 36 R C -0.686 175.591 176.300 -0.039 0.000 1.072 36 R CA -0.001 56.063 56.100 -0.060 0.000 1.048 36 R CB 0.099 30.380 30.300 -0.033 0.000 0.983 36 R HN 0.634 nan 8.270 nan 0.000 0.450 43 G N -0.670 108.134 108.800 0.007 0.000 2.569 43 G HA2 -0.031 3.929 3.960 0.000 0.000 0.259 43 G HA3 -0.031 3.929 3.960 0.000 0.000 0.259 43 G C 0.559 175.468 174.900 0.016 0.000 1.263 43 G CA 0.414 45.521 45.100 0.011 0.000 0.928 43 G HN 1.404 nan 8.290 nan 0.000 0.572 44 V N 3.134 123.065 119.914 0.028 0.000 2.470 44 V HA 0.367 4.487 4.120 0.000 0.000 0.276 44 V C -1.253 174.858 176.094 0.028 0.000 1.040 44 V CA -0.416 61.906 62.300 0.036 0.000 1.008 44 V CB 0.880 32.740 31.823 0.062 0.000 0.990 44 V HN 0.640 nan 8.190 nan 0.000 0.477 45 P HA 0.034 nan 4.420 nan 0.000 0.265 45 P C 0.913 178.229 177.300 0.027 0.000 1.187 45 P CA 0.177 63.291 63.100 0.022 0.000 0.766 45 P CB 0.563 32.274 31.700 0.019 0.000 0.820 46 S N 0.717 116.434 115.700 0.028 0.000 2.453 46 S HA -0.137 4.333 4.470 0.000 0.000 0.231 46 S C 1.599 176.222 174.600 0.038 0.000 1.005 46 S CA 1.483 59.702 58.200 0.032 0.000 0.949 46 S CB -1.340 61.879 63.200 0.031 0.000 0.774 46 S HN 0.588 nan 8.310 nan 0.000 0.510 47 T N -0.673 113.905 114.554 0.040 0.000 2.942 47 T HA 0.328 4.678 4.350 0.000 0.000 0.265 47 T C 1.977 176.706 174.700 0.049 0.000 1.062 47 T CA 0.721 62.848 62.100 0.045 0.000 1.139 47 T CB -0.642 68.250 68.868 0.040 0.000 0.883 47 T HN 0.496 nan 8.240 nan 0.000 0.468 48 A N 1.631 124.477 122.820 0.043 0.000 1.873 48 A HA 0.164 4.484 4.320 0.000 0.000 0.215 48 A C 2.334 179.939 177.584 0.035 0.000 1.186 48 A CA 1.181 53.245 52.037 0.045 0.000 0.616 48 A CB -0.927 18.094 19.000 0.035 0.000 0.823 48 A HN 0.510 nan 8.150 nan 0.000 0.442 49 I N -0.662 119.925 120.570 0.028 0.000 2.151 49 I HA -0.325 3.845 4.170 0.000 0.000 0.243 49 I C 2.829 178.960 176.117 0.023 0.000 1.080 49 I CA 1.599 62.910 61.300 0.019 0.000 1.339 49 I CB -0.223 37.790 38.000 0.021 0.000 1.039 49 I HN 0.296 nan 8.210 nan 0.000 0.409 50 R N -0.068 120.455 120.500 0.038 0.000 2.081 50 R HA -0.206 4.134 4.340 0.000 0.000 0.235 50 R C 2.272 178.608 176.300 0.060 0.000 1.131 50 R CA 1.623 57.752 56.100 0.049 0.000 0.960 50 R CB -0.303 30.033 30.300 0.060 0.000 0.856 50 R HN 0.447 nan 8.270 nan 0.000 0.436 51 E N 0.776 121.022 120.200 0.075 0.000 2.047 51 E HA -0.159 4.191 4.350 0.000 0.000 0.191 51 E C 1.992 178.616 176.600 0.041 0.000 0.987 51 E CA 0.972 57.435 56.400 0.105 0.000 0.799 51 E CB 0.033 29.827 29.700 0.158 0.000 0.752 51 E HN 0.243 nan 8.360 nan 0.000 0.449 52 I N 1.031 121.610 120.570 0.016 0.000 2.142 52 I HA -0.293 3.877 4.170 0.000 0.000 0.240 52 I C 2.818 178.904 176.117 -0.053 0.000 1.078 52 I CA 1.480 62.757 61.300 -0.038 0.000 1.343 52 I CB -0.522 37.448 38.000 -0.051 0.000 1.046 52 I HN 0.193 nan 8.210 nan 0.000 0.405 53 S N 1.223 116.902 115.700 -0.034 0.000 2.399 53 S HA -0.105 4.365 4.470 0.000 0.000 0.231 53 S C 1.990 176.567 174.600 -0.039 0.000 1.022 53 S CA 0.961 59.140 58.200 -0.034 0.000 0.983 53 S CB -0.652 62.537 63.200 -0.018 0.000 0.803 53 S HN 0.402 nan 8.310 nan 0.000 0.480 54 L N 0.345 121.545 121.223 -0.038 0.000 2.068 54 L HA 0.155 4.495 4.340 0.000 0.000 0.204 54 L C 2.653 179.430 176.870 -0.154 0.000 1.076 54 L CA 0.823 55.626 54.840 -0.061 0.000 0.753 54 L CB -0.492 41.564 42.059 -0.005 0.000 0.910 54 L HN 0.286 nan 8.230 nan 0.000 0.439 55 L N -0.308 120.788 121.223 -0.212 0.000 2.131 55 L HA -0.190 4.150 4.340 0.000 0.000 0.210 55 L C 2.694 179.471 176.870 -0.154 0.000 1.092 55 L CA 0.904 55.583 54.840 -0.267 0.000 0.759 55 L CB -0.445 41.488 42.059 -0.211 0.000 0.903 55 L HN 0.222 nan 8.230 nan 0.000 0.435 56 K N 0.248 120.582 120.400 -0.110 0.000 2.103 56 K HA -0.208 4.112 4.320 0.000 0.000 0.207 56 K C 1.869 178.442 176.600 -0.046 0.000 1.048 56 K CA 1.481 57.722 56.287 -0.077 0.000 0.930 56 K CB -0.101 32.360 32.500 -0.065 0.000 0.716 56 K HN 0.490 nan 8.250 nan 0.000 0.444 57 E N 0.133 120.310 120.200 -0.039 0.000 2.158 57 E HA -0.014 4.336 4.350 0.000 0.000 0.191 57 E C 0.177 176.803 176.600 0.042 0.000 0.982 57 E CA 0.203 56.609 56.400 0.009 0.000 0.823 57 E CB 0.159 29.868 29.700 0.014 0.000 0.766 57 E HN 0.148 nan 8.360 nan 0.000 0.468 58 L N 2.885 124.103 121.223 -0.009 0.000 2.302 58 L HA 0.214 4.554 4.340 0.000 0.000 0.285 58 L C -0.580 176.292 176.870 0.004 0.000 1.090 58 L CA -0.450 54.432 54.840 0.070 0.000 0.866 58 L CB 0.284 42.310 42.059 -0.054 0.000 1.244 58 L HN -0.096 nan 8.230 nan 0.000 0.435 59 N N 2.345 121.051 118.700 0.010 0.000 2.621 59 N HA 0.304 5.044 4.740 0.000 0.000 0.237 59 N C -1.040 174.238 175.510 -0.386 0.000 0.997 59 N CA -0.492 52.476 53.050 -0.136 0.000 0.918 59 N CB 1.059 39.500 38.487 -0.077 0.000 1.122 59 N HN 0.508 nan 8.380 nan 0.000 0.510 60 H N 1.086 119.847 119.070 -0.515 0.000 2.851 60 H HA 0.373 4.929 4.556 0.000 0.000 0.372 60 H C -1.729 173.410 175.328 -0.316 0.000 1.158 60 H CA -1.534 54.136 56.048 -0.630 0.000 1.159 60 H CB 2.284 31.503 29.762 -0.906 0.000 1.757 60 H HN 0.138 nan 8.280 nan 0.000 0.546 61 P HA -0.105 nan 4.420 nan 0.000 0.223 61 P C -0.257 177.012 177.300 -0.051 0.000 1.144 61 P CA 1.223 64.182 63.100 -0.234 0.000 0.783 61 P CB 0.278 31.803 31.700 -0.292 0.000 0.771 62 N N -0.926 117.863 118.700 0.148 0.000 2.238 62 N HA 0.230 4.970 4.740 0.000 0.000 0.222 62 N C 0.075 175.622 175.510 0.062 0.000 1.133 62 N CA -0.155 52.957 53.050 0.103 0.000 0.854 62 N CB 0.268 38.811 38.487 0.094 0.000 1.041 62 N HN 0.155 nan 8.380 nan 0.000 0.510 63 I N 0.377 120.986 120.570 0.065 0.000 2.509 63 I HA 0.230 4.400 4.170 0.000 0.000 0.293 63 I C -0.083 176.071 176.117 0.062 0.000 1.020 63 I CA -1.210 60.142 61.300 0.088 0.000 1.088 63 I CB 2.214 40.247 38.000 0.054 0.000 1.267 63 I HN -0.208 nan 8.210 nan 0.000 0.430 64 V N 5.938 125.919 119.914 0.113 0.000 2.599 64 V HA -0.004 4.116 4.120 0.000 0.000 0.300 64 V C 0.286 176.461 176.094 0.134 0.000 1.034 64 V CA 0.193 62.562 62.300 0.116 0.000 1.115 64 V CB 0.897 32.795 31.823 0.124 0.000 0.934 64 V HN 0.750 nan 8.190 nan 0.000 0.485 65 K N 5.865 126.338 120.400 0.122 0.000 2.276 65 K HA 0.386 4.706 4.320 0.000 0.000 0.285 65 K C -0.720 175.926 176.600 0.076 0.000 1.062 65 K CA -0.567 55.760 56.287 0.066 0.000 0.918 65 K CB 0.998 33.511 32.500 0.022 0.000 1.055 65 K HN 0.664 nan 8.250 nan 0.000 0.477 66 L N 6.520 127.706 121.223 -0.061 0.000 2.315 66 L HA 0.192 4.532 4.340 0.000 0.000 0.283 66 L C -0.015 176.736 176.870 -0.199 0.000 1.089 66 L CA 0.369 55.022 54.840 -0.311 0.000 0.833 66 L CB 0.540 42.383 42.059 -0.360 0.000 1.170 66 L HN 0.895 nan 8.230 nan 0.000 0.442 67 L N 2.911 124.022 121.223 -0.186 0.000 2.298 67 L HA 0.341 4.681 4.340 0.000 0.000 0.209 67 L C -0.019 176.810 176.870 -0.069 0.000 1.084 67 L CA 0.289 55.082 54.840 -0.079 0.000 0.816 67 L CB 0.060 42.113 42.059 -0.010 0.000 0.967 67 L HN 0.657 nan 8.230 nan 0.000 0.460 68 D N -1.976 118.361 120.400 -0.105 0.000 2.683 68 D HA 0.347 4.987 4.640 0.000 0.000 0.246 68 D C -1.524 174.722 176.300 -0.091 0.000 1.238 68 D CA -0.185 53.780 54.000 -0.058 0.000 0.759 68 D CB 2.494 43.311 40.800 0.027 0.000 1.349 68 D HN -0.343 nan 8.370 nan 0.000 0.426 69 V N 2.876 122.758 119.914 -0.054 0.000 2.482 69 V HA 0.478 4.598 4.120 0.000 0.000 0.295 69 V C 0.000 176.114 176.094 0.033 0.000 1.026 69 V CA -0.593 61.682 62.300 -0.042 0.000 0.856 69 V CB 1.386 33.150 31.823 -0.098 0.000 1.001 69 V HN 0.472 nan 8.190 nan 0.000 0.424 70 I N 4.278 124.913 120.570 0.110 0.000 2.331 70 I HA 0.352 4.522 4.170 0.000 0.000 0.292 70 I C 0.273 176.544 176.117 0.257 0.000 0.998 70 I CA -0.172 61.233 61.300 0.175 0.000 1.267 70 I CB 0.708 38.813 38.000 0.175 0.000 1.386 70 I HN 0.637 nan 8.210 nan 0.000 0.476 71 H N 5.982 125.104 119.070 0.086 0.000 2.439 71 H HA 0.231 4.787 4.556 0.000 0.000 0.239 71 H C -0.093 175.273 175.328 0.063 0.000 1.432 71 H CA -0.608 55.478 56.048 0.063 0.000 1.373 71 H CB 0.525 30.309 29.762 0.037 0.000 1.463 71 H HN 0.716 nan 8.280 nan 0.000 0.530 72 T N -1.251 113.347 114.554 0.074 0.000 2.770 72 T HA 0.020 4.370 4.350 0.000 0.000 0.281 72 T C 1.312 175.959 174.700 -0.088 0.000 0.981 72 T CA -0.697 61.410 62.100 0.012 0.000 0.955 72 T CB 1.758 70.676 68.868 0.084 0.000 1.060 72 T HN 0.581 nan 8.240 nan 0.000 0.531 73 E N 0.760 120.925 120.200 -0.059 0.000 2.106 73 E HA -0.177 4.173 4.350 0.000 0.000 0.192 73 E C 1.488 178.055 176.600 -0.055 0.000 0.984 73 E CA 1.597 57.953 56.400 -0.072 0.000 0.806 73 E CB -0.007 29.669 29.700 -0.040 0.000 0.750 73 E HN 0.779 nan 8.360 nan 0.000 0.458 74 N N -1.270 117.415 118.700 -0.024 0.000 2.239 74 N HA 0.068 4.808 4.740 0.000 0.000 0.208 74 N C -0.217 175.281 175.510 -0.021 0.000 1.200 74 N CA 0.451 53.490 53.050 -0.017 0.000 0.895 74 N CB 0.219 38.703 38.487 -0.005 0.000 1.085 74 N HN 0.007 nan 8.380 nan 0.000 0.500 75 K N 0.705 121.101 120.400 -0.007 0.000 2.259 75 K HA 0.785 5.105 4.320 0.000 0.000 0.249 75 K C -1.327 175.228 176.600 -0.074 0.000 0.942 75 K CA -0.833 55.411 56.287 -0.071 0.000 0.816 75 K CB 1.336 33.825 32.500 -0.018 0.000 1.155 75 K HN 0.272 nan 8.250 nan 0.000 0.428 76 L N 1.722 122.810 121.223 -0.225 0.000 2.441 76 L HA 0.678 5.018 4.340 0.000 0.000 0.270 76 L C -1.806 174.913 176.870 -0.252 0.000 0.973 76 L CA -0.674 54.109 54.840 -0.094 0.000 0.842 76 L CB 1.356 43.428 42.059 0.022 0.000 1.239 76 L HN 0.758 nan 8.230 nan 0.000 0.406 77 Y N 5.090 125.414 120.300 0.040 0.000 2.377 77 Y HA 0.579 5.129 4.550 0.000 0.000 0.339 77 Y C -0.403 175.478 175.900 -0.032 0.000 1.011 77 Y CA -0.699 57.404 58.100 0.005 0.000 1.093 77 Y CB 1.896 40.334 38.460 -0.037 0.000 1.201 77 Y HN 0.353 nan 8.280 nan 0.000 0.455 78 L N 4.805 126.098 121.223 0.117 0.000 2.294 78 L HA 0.480 4.821 4.340 0.000 0.000 0.283 78 L C -0.965 175.845 176.870 -0.099 0.000 1.015 78 L CA -1.014 53.803 54.840 -0.039 0.000 0.831 78 L CB 1.112 43.184 42.059 0.022 0.000 1.217 78 L HN 0.360 nan 8.230 nan 0.000 0.420 79 V N 3.645 123.417 119.914 -0.236 0.000 2.385 79 V HA 0.350 4.470 4.120 0.000 0.000 0.269 79 V C -0.130 175.796 176.094 -0.278 0.000 1.043 79 V CA -0.142 62.053 62.300 -0.175 0.000 0.906 79 V CB 0.585 32.334 31.823 -0.124 0.000 0.995 79 V HN 0.363 nan 8.190 nan 0.000 0.467 80 F N 2.152 122.117 119.950 0.025 0.000 2.523 80 F HA 0.484 5.011 4.527 0.000 0.000 0.329 80 F C 0.740 176.583 175.800 0.071 0.000 1.061 80 F CA -1.151 56.874 58.000 0.042 0.000 0.967 80 F CB 1.323 40.349 39.000 0.043 0.000 1.218 80 F HN 0.634 nan 8.300 nan 0.000 0.480 81 E N 1.021 121.372 120.200 0.252 0.000 2.414 81 E HA 0.061 4.411 4.350 0.000 0.000 0.263 81 E C -1.097 175.635 176.600 0.219 0.000 1.000 81 E CA -0.267 56.249 56.400 0.193 0.000 0.914 81 E CB 0.512 30.286 29.700 0.123 0.000 0.948 81 E HN 0.448 nan 8.360 nan 0.000 0.444 82 F N 3.805 123.784 119.950 0.048 0.000 2.420 82 F HA 0.349 4.876 4.527 0.000 0.000 0.352 82 F C -1.195 174.571 175.800 -0.057 0.000 1.108 82 F CA -0.671 57.319 58.000 -0.017 0.000 1.162 82 F CB 0.466 39.428 39.000 -0.063 0.000 1.118 82 F HN 0.411 nan 8.300 nan 0.000 0.510 83 L N 6.220 126.938 121.223 -0.842 0.000 2.333 83 L HA 0.333 4.673 4.340 0.000 0.000 0.269 83 L C 1.129 177.319 176.870 -1.132 0.000 1.010 83 L CA -0.488 53.937 54.840 -0.692 0.000 0.818 83 L CB 1.701 43.572 42.059 -0.312 0.000 1.306 83 L HN 0.623 nan 8.230 nan 0.000 0.430 84 H N 0.567 119.279 119.070 -0.597 0.000 2.436 84 H HA 0.056 4.612 4.556 0.000 0.000 0.294 84 H C -0.224 174.976 175.328 -0.214 0.000 1.048 84 H CA 0.823 56.646 56.048 -0.376 0.000 1.353 84 H CB 0.716 30.416 29.762 -0.105 0.000 1.414 84 H HN 0.643 nan 8.280 nan 0.000 0.536 85 Q N 0.908 120.651 119.800 -0.094 0.000 2.738 85 Q HA 0.219 4.559 4.340 0.000 0.000 0.301 85 Q C -1.878 174.069 176.000 -0.088 0.000 0.901 85 Q CA -1.053 54.715 55.803 -0.058 0.000 0.756 85 Q CB 1.483 30.234 28.738 0.022 0.000 1.463 85 Q HN 0.032 nan 8.270 nan 0.000 0.432 86 D N 0.246 120.616 120.400 -0.051 0.000 2.340 86 D HA 0.204 4.844 4.640 0.000 0.000 0.251 86 D C 0.564 176.862 176.300 -0.004 0.000 1.080 86 D CA -0.832 53.134 54.000 -0.057 0.000 0.971 86 D CB 0.984 41.753 40.800 -0.053 0.000 1.137 86 D HN 0.503 nan 8.370 nan 0.000 0.475 87 L N 0.260 121.468 121.223 -0.025 0.000 2.141 87 L HA -0.075 4.265 4.340 0.000 0.000 0.209 87 L C 1.935 178.881 176.870 0.126 0.000 1.094 87 L CA 1.733 56.606 54.840 0.056 0.000 0.763 87 L CB -0.703 41.339 42.059 -0.029 0.000 0.908 87 L HN 0.523 nan 8.230 nan 0.000 0.437 88 K N -0.017 120.422 120.400 0.064 0.000 2.009 88 K HA -0.271 4.049 4.320 0.000 0.000 0.210 88 K C 2.281 178.931 176.600 0.084 0.000 1.049 88 K CA 1.904 58.234 56.287 0.071 0.000 0.929 88 K CB -0.165 32.363 32.500 0.046 0.000 0.714 88 K HN 0.339 nan 8.250 nan 0.000 0.440 89 K N -0.326 120.126 120.400 0.087 0.000 2.103 89 K HA -0.176 4.144 4.320 0.000 0.000 0.207 89 K C 2.091 178.780 176.600 0.149 0.000 1.048 89 K CA 1.282 57.627 56.287 0.096 0.000 0.930 89 K CB -0.223 32.328 32.500 0.085 0.000 0.716 89 K HN 0.070 nan 8.250 nan 0.000 0.444 90 F N 1.130 121.095 119.950 0.025 0.000 2.259 90 F HA -0.055 4.472 4.527 0.000 0.000 0.298 90 F C 1.832 177.663 175.800 0.051 0.000 1.088 90 F CA 1.284 59.310 58.000 0.044 0.000 1.358 90 F CB -0.043 38.993 39.000 0.059 0.000 1.040 90 F HN -0.024 nan 8.300 nan 0.000 0.505 91 M N -0.431 119.156 119.600 -0.022 0.000 2.288 91 M HA -0.125 4.355 4.480 0.000 0.000 0.266 91 M C 1.322 177.570 176.300 -0.086 0.000 1.072 91 M CA 1.183 56.423 55.300 -0.101 0.000 1.132 91 M CB -0.329 32.278 32.600 0.011 0.000 1.386 91 M HN -0.087 nan 8.290 nan 0.000 0.432 92 D N 0.530 120.914 120.400 -0.027 0.000 2.277 92 D HA 0.018 4.658 4.640 0.000 0.000 0.208 92 D C 1.779 178.058 176.300 -0.035 0.000 0.962 92 D CA 0.931 54.922 54.000 -0.015 0.000 0.865 92 D CB 0.044 40.855 40.800 0.019 0.000 0.939 92 D HN 0.318 nan 8.370 nan 0.000 0.510 93 A N -0.205 122.580 122.820 -0.058 0.000 2.178 93 A HA 0.083 4.403 4.320 0.000 0.000 0.211 93 A C 2.166 179.664 177.584 -0.143 0.000 1.157 93 A CA 0.550 52.551 52.037 -0.061 0.000 0.780 93 A CB 0.250 19.256 19.000 0.011 0.000 0.828 93 A HN 0.043 nan 8.150 nan 0.000 0.476 94 S N -1.056 114.503 115.700 -0.235 0.000 2.506 94 S HA 0.302 4.772 4.470 0.000 0.000 0.219 94 S C 2.157 176.669 174.600 -0.147 0.000 1.031 94 S CA 0.450 58.498 58.200 -0.253 0.000 0.911 94 S CB 0.062 63.003 63.200 -0.432 0.000 0.812 94 S HN 0.729 nan 8.310 nan 0.000 0.497 95 A N 1.805 124.558 122.820 -0.112 0.000 1.944 95 A HA -0.244 4.076 4.320 0.000 0.000 0.222 95 A C 2.023 179.570 177.584 -0.063 0.000 1.237 95 A CA 2.021 54.014 52.037 -0.074 0.000 0.668 95 A CB -0.832 18.140 19.000 -0.048 0.000 0.830 95 A HN 0.451 nan 8.150 nan 0.000 0.471 96 L N -2.038 119.151 121.223 -0.056 0.000 2.127 96 L HA 0.004 4.344 4.340 0.000 0.000 0.203 96 L C 2.683 179.524 176.870 -0.048 0.000 1.080 96 L CA 2.522 57.336 54.840 -0.044 0.000 0.768 96 L CB -0.491 41.548 42.059 -0.033 0.000 0.924 96 L HN 0.458 nan 8.230 nan 0.000 0.444 97 T N -1.330 113.190 114.554 -0.057 0.000 2.781 97 T HA 0.329 4.679 4.350 0.000 0.000 0.252 97 T C 0.653 175.316 174.700 -0.062 0.000 1.039 97 T CA 0.822 62.890 62.100 -0.053 0.000 1.147 97 T CB -0.342 68.497 68.868 -0.049 0.000 0.865 97 T HN 0.619 nan 8.240 nan 0.000 0.423 98 G N 0.719 109.464 108.800 -0.091 0.000 3.226 98 G HA2 -0.027 3.933 3.960 0.000 0.000 0.685 98 G HA3 -0.027 3.933 3.960 0.000 0.000 0.685 98 G C -0.661 174.184 174.900 -0.092 0.000 1.207 98 G CA -0.592 44.455 45.100 -0.089 0.000 0.877 98 G HN 0.589 nan 8.290 nan 0.000 0.585 99 I N 3.659 124.164 120.570 -0.107 0.000 2.598 99 I HA 0.136 4.306 4.170 0.000 0.000 0.284 99 I C -1.205 174.917 176.117 0.010 0.000 1.140 99 I CA -1.274 59.998 61.300 -0.048 0.000 1.420 99 I CB 0.613 38.619 38.000 0.011 0.000 1.387 99 I HN 0.277 nan 8.210 nan 0.000 0.553 100 P HA -0.004 nan 4.420 nan 0.000 0.267 100 P C 0.761 178.081 177.300 0.034 0.000 1.201 100 P CA -0.102 63.010 63.100 0.020 0.000 0.775 100 P CB 0.664 32.373 31.700 0.014 0.000 0.854 101 L N 3.293 124.537 121.223 0.034 0.000 2.017 101 L HA -0.128 4.212 4.340 0.000 0.000 0.208 101 L C -0.611 176.290 176.870 0.052 0.000 1.073 101 L CA 2.055 56.934 54.840 0.064 0.000 0.745 101 L CB -1.656 40.435 42.059 0.053 0.000 0.894 101 L HN 0.469 nan 8.230 nan 0.000 0.432 102 P HA -0.225 nan 4.420 nan 0.000 0.216 102 P C 1.674 178.951 177.300 -0.039 0.000 1.153 102 P CA 1.255 64.339 63.100 -0.026 0.000 0.858 102 P CB 0.044 31.721 31.700 -0.039 0.000 0.789 103 L N -1.012 120.171 121.223 -0.066 0.000 2.056 103 L HA -0.083 4.257 4.340 0.000 0.000 0.207 103 L C 2.221 178.978 176.870 -0.188 0.000 1.078 103 L CA 1.544 56.255 54.840 -0.215 0.000 0.749 103 L CB -1.126 40.806 42.059 -0.212 0.000 0.901 103 L HN -0.135 nan 8.230 nan 0.000 0.433 104 I N -0.458 120.146 120.570 0.057 0.000 2.163 104 I HA -0.369 3.801 4.170 0.000 0.000 0.243 104 I C 2.577 178.903 176.117 0.350 0.000 1.085 104 I CA 1.709 63.164 61.300 0.258 0.000 1.347 104 I CB -0.426 37.760 38.000 0.310 0.000 1.044 104 I HN 0.287 nan 8.210 nan 0.000 0.408 105 K N 0.455 121.041 120.400 0.310 0.000 2.032 105 K HA -0.245 4.075 4.320 0.000 0.000 0.209 105 K C 2.391 179.197 176.600 0.344 0.000 1.048 105 K CA 2.000 58.506 56.287 0.365 0.000 0.927 105 K CB -0.190 32.359 32.500 0.081 0.000 0.712 105 K HN 0.145 nan 8.250 nan 0.000 0.441 106 S N -0.583 115.213 115.700 0.159 0.000 2.370 106 S HA -0.170 4.301 4.470 0.000 0.000 0.226 106 S C 1.925 176.699 174.600 0.291 0.000 1.033 106 S CA 1.149 59.439 58.200 0.149 0.000 1.011 106 S CB -0.350 62.842 63.200 -0.014 0.000 0.852 106 S HN 0.375 nan 8.310 nan 0.000 0.457 107 Y N 0.926 121.327 120.300 0.169 0.000 2.163 107 Y HA 0.046 4.596 4.550 0.000 0.000 0.288 107 Y C 2.262 178.233 175.900 0.117 0.000 1.136 107 Y CA 0.544 58.719 58.100 0.124 0.000 1.147 107 Y CB -1.233 37.307 38.460 0.133 0.000 0.987 107 Y HN 0.291 nan 8.280 nan 0.000 0.509 108 L N -0.987 120.453 121.223 0.362 0.000 2.083 108 L HA -0.199 4.141 4.340 0.000 0.000 0.209 108 L C 2.235 179.191 176.870 0.144 0.000 1.083 108 L CA 1.415 56.400 54.840 0.243 0.000 0.752 108 L CB -0.959 41.218 42.059 0.198 0.000 0.899 108 L HN 0.124 nan 8.230 nan 0.000 0.433 109 F N -0.013 119.883 119.950 -0.090 0.000 2.134 109 F HA -0.219 4.308 4.527 0.000 0.000 0.299 109 F C 2.424 178.059 175.800 -0.275 0.000 1.097 109 F CA 1.814 59.460 58.000 -0.591 0.000 1.264 109 F CB -0.260 38.375 39.000 -0.609 0.000 1.001 109 F HN 0.206 nan 8.300 nan 0.000 0.479 110 Q N 0.009 119.748 119.800 -0.103 0.000 2.049 110 Q HA -0.144 4.196 4.340 0.000 0.000 0.198 110 Q C 2.379 178.291 176.000 -0.147 0.000 0.971 110 Q CA 1.756 57.480 55.803 -0.131 0.000 0.833 110 Q CB -0.310 28.452 28.738 0.040 0.000 0.896 110 Q HN 0.441 nan 8.270 nan 0.000 0.434 111 L N 0.369 121.539 121.223 -0.088 0.000 2.042 111 L HA -0.227 4.113 4.340 0.000 0.000 0.210 111 L C 2.306 179.092 176.870 -0.139 0.000 1.076 111 L CA 0.987 55.765 54.840 -0.104 0.000 0.749 111 L CB -0.375 41.642 42.059 -0.069 0.000 0.893 111 L HN 0.255 nan 8.230 nan 0.000 0.432 112 L N -0.963 120.167 121.223 -0.156 0.000 2.083 112 L HA -0.229 4.111 4.340 0.000 0.000 0.209 112 L C 2.746 179.487 176.870 -0.214 0.000 1.083 112 L CA 1.176 55.924 54.840 -0.153 0.000 0.752 112 L CB -0.397 41.584 42.059 -0.130 0.000 0.899 112 L HN 0.328 nan 8.230 nan 0.000 0.433 113 Q N -0.473 119.133 119.800 -0.324 0.000 2.002 113 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 113 Q C 2.276 178.054 176.000 -0.371 0.000 0.988 113 Q CA 1.691 57.311 55.803 -0.305 0.000 0.843 113 Q CB -0.509 28.055 28.738 -0.290 0.000 0.908 113 Q HN 0.618 nan 8.270 nan 0.000 0.420 114 G N 0.817 109.416 108.800 -0.335 0.000 2.442 114 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 114 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 114 G C 1.362 176.131 174.900 -0.219 0.000 1.141 114 G CA 0.622 45.508 45.100 -0.358 0.000 0.763 114 G HN 0.212 nan 8.290 nan 0.000 0.554 115 L N 1.052 122.154 121.223 -0.201 0.000 2.072 115 L HA 0.272 4.612 4.340 0.000 0.000 0.205 115 L C 3.085 179.770 176.870 -0.309 0.000 1.079 115 L CA 1.851 56.534 54.840 -0.263 0.000 0.752 115 L CB -0.535 41.395 42.059 -0.215 0.000 0.906 115 L HN 0.216 nan 8.230 nan 0.000 0.436 116 A N -1.181 121.555 122.820 -0.139 0.000 1.972 116 A HA -0.270 4.050 4.320 0.000 0.000 0.219 116 A C 2.231 179.830 177.584 0.024 0.000 1.169 116 A CA 1.840 53.873 52.037 -0.007 0.000 0.635 116 A CB -1.072 17.933 19.000 0.008 0.000 0.810 116 A HN 0.506 nan 8.150 nan 0.000 0.446 117 F N -0.045 119.771 119.950 -0.224 0.000 2.186 117 F HA -0.170 4.357 4.527 0.000 0.000 0.299 117 F C 2.481 178.227 175.800 -0.089 0.000 1.090 117 F CA 1.369 59.251 58.000 -0.197 0.000 1.307 117 F CB -0.435 38.276 39.000 -0.483 0.000 1.019 117 F HN 0.306 nan 8.300 nan 0.000 0.489 118 C N -0.113 119.184 119.300 -0.005 0.000 2.436 118 C HA -0.203 4.257 4.460 0.000 0.000 0.277 118 C C 2.767 177.826 174.990 0.115 0.000 1.241 118 C CA 1.183 60.223 59.018 0.037 0.000 1.721 118 C CB -1.441 26.336 27.740 0.061 0.000 2.043 118 C HN 0.482 nan 8.230 nan 0.000 0.472 119 H N 0.472 119.644 119.070 0.170 0.000 2.387 119 H HA -0.055 4.501 4.556 0.000 0.000 0.299 119 H C 2.449 177.871 175.328 0.156 0.000 1.090 119 H CA 1.633 57.833 56.048 0.254 0.000 1.332 119 H CB -0.750 29.138 29.762 0.210 0.000 1.386 119 H HN 0.396 nan 8.280 nan 0.000 0.516 120 S N 0.073 115.879 115.700 0.178 0.000 2.447 120 S HA -0.098 4.372 4.470 0.000 0.000 0.233 120 S C 0.579 175.090 174.600 -0.149 0.000 1.006 120 S CA 0.734 58.955 58.200 0.035 0.000 0.957 120 S CB -0.086 63.127 63.200 0.022 0.000 0.773 120 S HN 0.548 nan 8.310 nan 0.000 0.507 121 H N 0.743 119.658 119.070 -0.258 0.000 2.490 121 H HA 0.312 4.868 4.556 0.000 0.000 0.285 121 H C 0.193 175.343 175.328 -0.296 0.000 1.127 121 H CA -0.591 55.280 56.048 -0.295 0.000 0.993 121 H CB -0.235 29.302 29.762 -0.376 0.000 1.653 121 H HN 0.218 nan 8.280 nan 0.000 0.557 122 R N -1.548 118.721 120.500 -0.385 0.000 3.387 122 R HA -0.156 4.184 4.340 0.000 0.000 0.254 122 R C -1.397 174.450 176.300 -0.755 0.000 1.006 122 R CA 0.515 55.983 56.100 -1.053 0.000 0.677 122 R CB -3.129 26.660 30.300 -0.851 0.000 1.063 122 R HN 0.125 nan 8.270 nan 0.000 0.453 123 V N 1.128 120.970 119.914 -0.120 0.000 2.487 123 V HA 0.449 4.569 4.120 0.000 0.000 0.298 123 V C 0.369 176.800 176.094 0.563 0.000 1.028 123 V CA -0.857 61.577 62.300 0.223 0.000 0.860 123 V CB 1.815 33.761 31.823 0.204 0.000 0.991 123 V HN 0.309 nan 8.190 nan 0.000 0.427 124 L N 4.033 125.575 121.223 0.533 0.000 2.307 124 L HA 0.467 4.807 4.340 0.000 0.000 0.282 124 L C 1.355 178.342 176.870 0.196 0.000 1.051 124 L CA -0.466 54.604 54.840 0.384 0.000 0.804 124 L CB 1.205 43.399 42.059 0.224 0.000 1.197 124 L HN 0.738 nan 8.230 nan 0.000 0.431 125 H N 4.087 123.184 119.070 0.045 0.000 2.355 125 H HA 0.039 4.595 4.556 0.000 0.000 0.303 125 H C 0.963 176.196 175.328 -0.160 0.000 1.061 125 H CA 1.549 57.498 56.048 -0.164 0.000 1.368 125 H CB 0.571 30.158 29.762 -0.291 0.000 1.412 125 H HN 0.637 nan 8.280 nan 0.000 0.523 126 R N -0.857 119.678 120.500 0.058 0.000 3.902 126 R HA -0.199 4.141 4.340 0.000 0.000 0.445 126 R C -0.278 176.039 176.300 0.029 0.000 0.709 126 R CA 1.564 57.632 56.100 -0.054 0.000 1.607 126 R CB -1.595 28.542 30.300 -0.271 0.000 2.233 126 R HN 0.340 nan 8.270 nan 0.000 0.430 127 D N 0.728 121.229 120.400 0.170 0.000 2.938 127 D HA 0.303 4.943 4.640 0.000 0.000 0.369 127 D C -0.681 175.686 176.300 0.113 0.000 1.301 127 D CA -0.182 53.887 54.000 0.116 0.000 0.805 127 D CB 0.288 41.093 40.800 0.009 0.000 1.161 127 D HN 0.095 nan 8.370 nan 0.000 0.474 128 L N 2.136 123.336 121.223 -0.039 0.000 2.361 128 L HA 0.335 4.675 4.340 0.000 0.000 0.278 128 L C 0.421 177.091 176.870 -0.334 0.000 1.113 128 L CA 0.247 54.902 54.840 -0.307 0.000 0.849 128 L CB 0.314 42.181 42.059 -0.320 0.000 1.155 128 L HN 0.144 nan 8.230 nan 0.000 0.452 129 K N 2.278 122.460 120.400 -0.364 0.000 2.597 129 K HA 0.426 4.746 4.320 0.000 0.000 0.282 129 K C -2.793 173.638 176.600 -0.281 0.000 0.975 129 K CA -1.576 54.422 56.287 -0.481 0.000 0.867 129 K CB 1.384 33.715 32.500 -0.282 0.000 1.465 129 K HN -0.112 nan 8.250 nan 0.000 0.417 130 P HA -0.160 nan 4.420 nan 0.000 0.219 130 P C 0.846 178.106 177.300 -0.067 0.000 1.146 130 P CA 1.226 64.272 63.100 -0.090 0.000 0.808 130 P CB 0.206 31.911 31.700 0.008 0.000 0.779 131 Q N -0.846 118.921 119.800 -0.055 0.000 2.124 131 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 131 Q C 1.466 177.419 176.000 -0.078 0.000 0.977 131 Q CA 1.303 57.075 55.803 -0.051 0.000 0.850 131 Q CB -0.720 27.994 28.738 -0.040 0.000 0.901 131 Q HN 0.235 nan 8.270 nan 0.000 0.429 132 N N -0.703 117.937 118.700 -0.100 0.000 2.398 132 N HA 0.099 4.839 4.740 0.000 0.000 0.188 132 N C -0.777 174.652 175.510 -0.135 0.000 1.122 132 N CA 0.302 53.291 53.050 -0.102 0.000 0.866 132 N CB 0.413 38.854 38.487 -0.077 0.000 0.970 132 N HN 0.178 nan 8.380 nan 0.000 0.462 133 L N 1.151 122.284 121.223 -0.151 0.000 2.287 133 L HA 0.439 4.779 4.340 0.000 0.000 0.287 133 L C -0.358 176.412 176.870 -0.165 0.000 1.022 133 L CA -0.503 54.235 54.840 -0.171 0.000 0.814 133 L CB 1.566 43.506 42.059 -0.198 0.000 1.217 133 L HN -0.203 nan 8.230 nan 0.000 0.420 134 L N 5.175 126.300 121.223 -0.164 0.000 2.322 134 L HA 0.624 4.964 4.340 0.000 0.000 0.279 134 L C -0.138 176.610 176.870 -0.204 0.000 1.036 134 L CA -0.646 54.090 54.840 -0.174 0.000 0.807 134 L CB 1.800 43.758 42.059 -0.170 0.000 1.226 134 L HN 0.570 nan 8.230 nan 0.000 0.433 135 I N -0.145 120.299 120.570 -0.211 0.000 2.740 135 I HA 0.629 4.799 4.170 0.000 0.000 0.303 135 I C -0.854 175.179 176.117 -0.139 0.000 1.044 135 I CA -0.746 60.421 61.300 -0.221 0.000 1.064 135 I CB 2.140 39.945 38.000 -0.325 0.000 1.249 135 I HN 0.579 nan 8.210 nan 0.000 0.433 136 N N 1.073 119.717 118.700 -0.095 0.000 2.619 136 N HA 0.367 5.107 4.740 0.000 0.000 0.294 136 N C 0.596 176.012 175.510 -0.155 0.000 1.279 136 N CA -0.153 52.863 53.050 -0.056 0.000 0.867 136 N CB 0.762 39.269 38.487 0.032 0.000 1.329 136 N HN 0.766 nan 8.380 nan 0.000 0.557 137 T N -5.514 108.859 114.554 -0.301 0.000 2.995 137 T HA 0.007 4.358 4.350 0.000 0.000 0.269 137 T C 1.616 176.233 174.700 -0.139 0.000 1.091 137 T CA 1.471 63.413 62.100 -0.263 0.000 1.128 137 T CB -0.954 67.692 68.868 -0.370 0.000 0.891 137 T HN 0.670 nan 8.240 nan 0.000 0.492 138 E N 1.336 121.477 120.200 -0.098 0.000 2.347 138 E HA 0.345 4.695 4.350 0.000 0.000 0.196 138 E C 1.822 178.408 176.600 -0.024 0.000 1.008 138 E CA 0.936 57.309 56.400 -0.046 0.000 0.852 138 E CB -1.276 28.412 29.700 -0.021 0.000 0.783 138 E HN 1.175 nan 8.360 nan 0.000 0.505 139 G N -2.123 106.669 108.800 -0.013 0.000 2.183 139 G HA2 0.253 4.213 3.960 0.000 0.000 0.168 139 G HA3 0.253 4.213 3.960 0.000 0.000 0.168 139 G C 0.474 175.460 174.900 0.143 0.000 1.008 139 G CA 0.254 45.375 45.100 0.035 0.000 0.677 139 G HN 1.385 nan 8.290 nan 0.000 0.498 140 A N -0.294 122.580 122.820 0.091 0.000 2.264 140 A HA 0.913 5.233 4.320 0.000 0.000 0.304 140 A C -0.151 177.439 177.584 0.009 0.000 1.100 140 A CA -0.227 51.859 52.037 0.082 0.000 0.839 140 A CB 1.219 20.230 19.000 0.018 0.000 1.121 140 A HN 1.360 nan 8.150 nan 0.000 0.496 141 I N -0.205 120.329 120.570 -0.059 0.000 2.619 141 I HA 0.534 4.704 4.170 0.000 0.000 0.292 141 I C -1.133 174.905 176.117 -0.131 0.000 1.100 141 I CA -0.557 60.603 61.300 -0.233 0.000 1.043 141 I CB 1.835 39.521 38.000 -0.524 0.000 1.239 141 I HN 0.690 nan 8.210 nan 0.000 0.420 142 K N 7.310 127.632 120.400 -0.130 0.000 2.464 142 K HA 0.536 4.856 4.320 0.000 0.000 0.253 142 K C -1.375 175.190 176.600 -0.059 0.000 0.933 142 K CA -0.785 55.464 56.287 -0.063 0.000 0.801 142 K CB 2.519 35.001 32.500 -0.030 0.000 1.271 142 K HN 0.507 nan 8.250 nan 0.000 0.430 143 L N 2.339 123.557 121.223 -0.008 0.000 2.455 143 L HA 0.348 4.688 4.340 0.000 0.000 0.272 143 L C 0.283 177.256 176.870 0.171 0.000 1.174 143 L CA 0.007 54.846 54.840 -0.001 0.000 0.869 143 L CB 0.512 42.592 42.059 0.035 0.000 1.130 143 L HN 0.751 nan 8.230 nan 0.000 0.474 144 A N 2.024 124.898 122.820 0.090 0.000 2.483 144 A HA 0.576 4.897 4.320 0.000 0.000 0.286 144 A C -0.552 177.129 177.584 0.162 0.000 1.207 144 A CA -0.414 51.717 52.037 0.158 0.000 0.764 144 A CB 1.239 20.222 19.000 -0.029 0.000 1.341 144 A HN 0.749 nan 8.150 nan 0.000 0.428 145 D N -1.640 118.838 120.400 0.131 0.000 3.620 145 D HA -0.160 4.480 4.640 0.000 0.000 0.237 145 D C -0.898 175.382 176.300 -0.034 0.000 1.111 145 D CA 0.671 54.702 54.000 0.052 0.000 1.070 145 D CB -1.335 39.451 40.800 -0.023 0.000 0.891 145 D HN 0.416 nan 8.370 nan 0.000 0.412 146 F N 0.853 120.762 119.950 -0.069 0.000 2.713 146 F HA 0.394 4.921 4.527 0.000 0.000 0.294 146 F C 2.193 177.922 175.800 -0.118 0.000 1.152 146 F CA 0.192 58.092 58.000 -0.168 0.000 1.385 146 F CB 0.447 39.412 39.000 -0.058 0.000 0.981 146 F HN 0.374 nan 8.300 nan 0.000 0.514 147 G N -0.044 108.767 108.800 0.019 0.000 2.422 147 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 147 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 147 G C 1.524 176.417 174.900 -0.011 0.000 1.146 147 G CA 0.554 45.666 45.100 0.020 0.000 0.769 147 G HN 0.405 nan 8.290 nan 0.000 0.547 148 L N 0.653 121.822 121.223 -0.091 0.000 2.607 148 L HA 0.384 4.724 4.340 0.000 0.000 0.228 148 L C 1.769 178.570 176.870 -0.115 0.000 1.123 148 L CA -0.462 54.324 54.840 -0.090 0.000 0.890 148 L CB 0.033 42.015 42.059 -0.129 0.000 1.103 148 L HN 0.226 nan 8.230 nan 0.000 0.468 149 A N 0.898 123.631 122.820 -0.144 0.000 2.448 149 A HA 0.400 4.720 4.320 0.000 0.000 0.239 149 A C 0.118 177.731 177.584 0.047 0.000 1.080 149 A CA 0.337 52.332 52.037 -0.069 0.000 0.779 149 A CB 0.259 19.313 19.000 0.090 0.000 1.026 149 A HN 0.234 nan 8.150 nan 0.000 0.499 150 R N -0.430 120.128 120.500 0.096 0.000 2.668 150 R HA 0.552 4.892 4.340 0.000 0.000 0.272 150 R C -0.928 175.482 176.300 0.183 0.000 1.019 150 R CA -0.319 55.857 56.100 0.127 0.000 0.894 150 R CB 2.057 32.430 30.300 0.123 0.000 1.228 150 R HN 0.926 nan 8.270 nan 0.000 0.460 151 A N 3.171 126.070 122.820 0.132 0.000 2.320 151 A HA 0.531 4.851 4.320 0.000 0.000 0.287 151 A C 0.235 177.913 177.584 0.157 0.000 1.181 151 A CA -0.493 51.585 52.037 0.068 0.000 0.831 151 A CB -0.097 18.900 19.000 -0.004 0.000 1.102 151 A HN 0.538 nan 8.150 nan 0.000 0.513 152 F N 1.540 121.533 119.950 0.073 0.000 2.270 152 F HA 0.654 5.181 4.527 0.000 0.000 0.189 152 F C 1.678 177.502 175.800 0.041 0.000 0.694 152 F CA -0.187 57.852 58.000 0.064 0.000 1.083 152 F CB -0.937 38.104 39.000 0.067 0.000 2.229 152 F HN 1.032 nan 8.300 nan 0.000 0.686 153 G N -0.759 108.142 108.800 0.168 0.000 2.417 153 G HA2 -0.235 3.725 3.960 0.000 0.000 0.233 153 G HA3 -0.235 3.725 3.960 0.000 0.000 0.233 153 G C -0.201 174.748 174.900 0.082 0.000 1.103 153 G CA 0.178 45.309 45.100 0.052 0.000 0.647 153 G HN 0.717 nan 8.290 nan 0.000 0.512 154 V N 3.311 123.290 119.914 0.109 0.000 2.513 154 V HA 0.597 4.717 4.120 0.000 0.000 0.299 154 V C -1.943 174.244 176.094 0.155 0.000 1.035 154 V CA -1.530 60.831 62.300 0.102 0.000 0.889 154 V CB 1.921 33.797 31.823 0.090 0.000 0.988 154 V HN 0.198 nan 8.190 nan 0.000 0.440 155 P HA 0.147 nan 4.420 nan 0.000 0.271 155 P C -0.760 176.709 177.300 0.282 0.000 1.216 155 P CA -0.063 63.090 63.100 0.087 0.000 0.776 155 P CB 0.485 32.010 31.700 -0.292 0.000 0.881 156 V N 4.738 124.859 119.914 0.346 0.000 2.385 156 V HA 0.219 4.339 4.120 0.000 0.000 0.269 156 V C 1.046 177.446 176.094 0.510 0.000 1.043 156 V CA -0.459 62.079 62.300 0.396 0.000 0.906 156 V CB 0.157 32.190 31.823 0.351 0.000 0.995 156 V HN 0.544 nan 8.190 nan 0.000 0.467 157 R N 2.603 123.314 120.500 0.352 0.000 2.459 157 R HA 0.501 4.841 4.340 0.000 0.000 0.281 157 R C -0.011 176.373 176.300 0.141 0.000 1.050 157 R CA -0.495 55.652 56.100 0.079 0.000 1.055 157 R CB 0.419 30.633 30.300 -0.143 0.000 1.045 157 R HN 0.639 nan 8.270 nan 0.000 0.495 158 T N -0.121 114.381 114.554 -0.087 0.000 2.907 158 T HA 0.157 4.507 4.350 0.000 0.000 0.298 158 T C 0.136 174.918 174.700 0.137 0.000 1.017 158 T CA -0.559 61.508 62.100 -0.055 0.000 1.118 158 T CB 0.295 68.959 68.868 -0.340 0.000 0.948 158 T HN 0.364 nan 8.240 nan 0.000 0.531 159 Y N 1.374 121.702 120.300 0.046 0.000 2.394 159 Y HA 0.367 4.917 4.550 0.000 0.000 0.351 159 Y C 2.382 178.279 175.900 -0.004 0.000 1.272 159 Y CA 0.436 58.562 58.100 0.043 0.000 1.508 159 Y CB -0.385 38.123 38.460 0.081 0.000 1.369 159 Y HN 0.998 nan 8.280 nan 0.000 0.639 160 T N -0.745 113.895 114.554 0.143 0.000 2.770 160 T HA 0.044 4.394 4.350 0.000 0.000 0.263 160 T C 0.969 175.724 174.700 0.092 0.000 1.039 160 T CA 1.928 64.074 62.100 0.076 0.000 1.142 160 T CB -1.220 67.672 68.868 0.040 0.000 0.868 160 T HN 0.825 nan 8.240 nan 0.000 0.435 165 T N 4.548 119.134 114.554 0.053 0.000 2.902 165 T HA 0.173 4.523 4.350 0.000 0.000 0.301 165 T C 1.091 175.852 174.700 0.102 0.000 1.012 165 T CA 0.258 62.394 62.100 0.060 0.000 1.151 165 T CB 0.935 69.889 68.868 0.143 0.000 0.946 165 T HN 0.647 nan 8.240 nan 0.000 0.542 166 L N 3.604 124.840 121.223 0.021 0.000 2.046 166 L HA -0.012 4.328 4.340 0.000 0.000 0.208 166 L C 1.810 178.804 176.870 0.208 0.000 1.077 166 L CA 1.776 56.665 54.840 0.082 0.000 0.747 166 L CB -0.520 41.567 42.059 0.047 0.000 0.896 166 L HN 0.717 nan 8.230 nan 0.000 0.432 167 W N -0.622 120.621 121.300 -0.096 0.000 2.342 167 W HA -0.195 4.465 4.660 0.000 0.000 0.297 167 W C 1.889 178.265 176.519 -0.237 0.000 1.213 167 W CA 1.031 58.215 57.345 -0.268 0.000 1.251 167 W CB -1.098 28.005 29.460 -0.594 0.000 1.136 167 W HN 0.241 nan 8.180 nan 0.000 0.526 168 Y N -0.692 119.853 120.300 0.408 0.000 2.571 168 Y HA 0.269 4.819 4.550 0.000 0.000 0.275 168 Y C 1.119 177.268 175.900 0.414 0.000 1.179 168 Y CA -0.565 57.769 58.100 0.391 0.000 1.242 168 Y CB -0.644 37.978 38.460 0.269 0.000 1.126 168 Y HN -0.331 nan 8.280 nan 0.000 0.524 169 R N 1.648 122.380 120.500 0.386 0.000 2.389 169 R HA 0.548 4.888 4.340 0.000 0.000 0.295 169 R C 0.119 176.394 176.300 -0.041 0.000 1.075 169 R CA -0.254 55.963 56.100 0.195 0.000 1.005 169 R CB 0.491 30.853 30.300 0.103 0.000 0.987 169 R HN 0.273 nan 8.270 nan 0.000 0.452 170 A N 6.156 128.803 122.820 -0.289 0.000 2.407 170 A HA 0.237 4.557 4.320 0.000 0.000 0.248 170 A C -1.605 175.601 177.584 -0.631 0.000 1.082 170 A CA -1.337 50.135 52.037 -0.942 0.000 0.785 170 A CB 0.286 18.985 19.000 -0.501 0.000 1.020 170 A HN 0.703 nan 8.150 nan 0.000 0.489 171 P HA -0.195 nan 4.420 nan 0.000 0.218 171 P C 1.060 178.410 177.300 0.083 0.000 1.149 171 P CA 1.491 64.448 63.100 -0.240 0.000 0.817 171 P CB 0.088 31.746 31.700 -0.070 0.000 0.785 172 E N 0.823 121.078 120.200 0.092 0.000 2.110 172 E HA -0.149 4.201 4.350 0.000 0.000 0.193 172 E C 2.137 178.792 176.600 0.092 0.000 0.988 172 E CA 1.028 57.592 56.400 0.273 0.000 0.804 172 E CB -1.264 28.574 29.700 0.230 0.000 0.745 172 E HN 0.278 nan 8.360 nan 0.000 0.458 173 I N 1.154 121.710 120.570 -0.024 0.000 2.179 173 I HA -0.267 3.903 4.170 0.000 0.000 0.242 173 I C 2.742 178.836 176.117 -0.039 0.000 1.088 173 I CA 1.024 62.280 61.300 -0.072 0.000 1.357 173 I CB -0.303 37.651 38.000 -0.078 0.000 1.051 173 I HN 0.013 nan 8.210 nan 0.000 0.409 174 L N 0.098 121.301 121.223 -0.033 0.000 2.131 174 L HA -0.192 4.148 4.340 0.000 0.000 0.210 174 L C 2.119 179.000 176.870 0.017 0.000 1.092 174 L CA 1.189 56.011 54.840 -0.030 0.000 0.759 174 L CB -0.394 41.620 42.059 -0.076 0.000 0.903 174 L HN 0.276 nan 8.230 nan 0.000 0.435 175 L N -0.181 121.088 121.223 0.077 0.000 2.627 175 L HA 0.144 4.484 4.340 0.000 0.000 0.233 175 L C 1.082 177.999 176.870 0.078 0.000 1.144 175 L CA 0.321 55.237 54.840 0.127 0.000 0.892 175 L CB -0.503 41.668 42.059 0.186 0.000 1.039 175 L HN 0.450 nan 8.230 nan 0.000 0.442 176 G N -0.260 108.560 108.800 0.033 0.000 2.248 176 G HA2 -0.272 3.688 3.960 0.000 0.000 0.252 176 G HA3 -0.272 3.688 3.960 0.000 0.000 0.252 176 G C 0.070 174.960 174.900 -0.016 0.000 1.085 176 G CA -0.134 44.965 45.100 -0.001 0.000 0.845 176 G HN 0.306 nan 8.290 nan 0.000 0.494 177 C N 0.306 119.596 119.300 -0.016 0.000 2.585 177 C HA 0.436 4.896 4.460 0.000 0.000 0.406 177 C C 2.263 177.193 174.990 -0.100 0.000 1.312 177 C CA 0.299 59.309 59.018 -0.013 0.000 1.924 177 C CB 0.547 28.311 27.740 0.041 0.000 2.578 177 C HN 0.671 nan 8.230 nan 0.000 0.580 178 K N 2.752 123.086 120.400 -0.111 0.000 2.103 178 K HA -0.095 4.225 4.320 0.000 0.000 0.207 178 K C -0.383 175.903 176.600 -0.524 0.000 1.048 178 K CA 1.631 57.723 56.287 -0.324 0.000 0.930 178 K CB 0.054 32.321 32.500 -0.388 0.000 0.716 178 K HN 0.780 nan 8.250 nan 0.000 0.444 179 Y N -1.534 118.727 120.300 -0.064 0.000 2.562 179 Y HA 0.267 4.817 4.550 0.000 0.000 0.343 179 Y C -0.078 175.750 175.900 -0.119 0.000 1.025 179 Y CA -1.314 56.758 58.100 -0.046 0.000 1.082 179 Y CB 0.780 39.252 38.460 0.020 0.000 1.264 179 Y HN -0.161 nan 8.280 nan 0.000 0.478 180 Y N 0.574 120.990 120.300 0.194 0.000 2.282 180 Y HA 0.487 5.037 4.550 0.000 0.000 0.335 180 Y C 0.647 176.552 175.900 0.008 0.000 1.335 180 Y CA 0.153 58.305 58.100 0.087 0.000 1.529 180 Y CB 1.091 39.595 38.460 0.074 0.000 1.429 180 Y HN 0.597 nan 8.280 nan 0.000 0.563 181 S N -2.547 113.228 115.700 0.126 0.000 2.615 181 S HA 0.177 4.647 4.470 0.000 0.000 0.269 181 S C 0.379 174.880 174.600 -0.165 0.000 1.161 181 S CA -0.257 57.878 58.200 -0.108 0.000 0.817 181 S CB 0.741 63.892 63.200 -0.080 0.000 1.131 181 S HN 0.757 nan 8.310 nan 0.000 0.467 182 T N -1.378 112.955 114.554 -0.369 0.000 2.977 182 T HA -0.004 4.346 4.350 0.000 0.000 0.271 182 T C 1.918 176.489 174.700 -0.215 0.000 1.105 182 T CA 1.414 63.230 62.100 -0.473 0.000 1.116 182 T CB -0.912 67.406 68.868 -0.917 0.000 0.878 182 T HN 1.203 nan 8.240 nan 0.000 0.509 183 A N 1.588 124.349 122.820 -0.098 0.000 2.070 183 A HA 0.110 4.430 4.320 0.000 0.000 0.220 183 A C 2.646 180.300 177.584 0.116 0.000 1.159 183 A CA 1.541 53.588 52.037 0.017 0.000 0.656 183 A CB -0.975 18.031 19.000 0.010 0.000 0.800 183 A HN 0.886 nan 8.150 nan 0.000 0.453 184 V N -2.272 117.712 119.914 0.117 0.000 2.667 184 V HA -0.144 3.976 4.120 0.000 0.000 0.252 184 V C 1.640 177.877 176.094 0.238 0.000 1.065 184 V CA 2.329 64.742 62.300 0.188 0.000 1.083 184 V CB -0.682 31.272 31.823 0.219 0.000 0.692 184 V HN 0.342 nan 8.190 nan 0.000 0.468 185 D N 0.695 121.220 120.400 0.209 0.000 2.117 185 D HA -0.043 4.597 4.640 0.000 0.000 0.198 185 D C 2.203 178.628 176.300 0.209 0.000 0.982 185 D CA 1.416 55.548 54.000 0.219 0.000 0.828 185 D CB -0.130 40.865 40.800 0.325 0.000 0.967 185 D HN 0.400 nan 8.370 nan 0.000 0.464 186 I N 0.468 121.173 120.570 0.225 0.000 2.179 186 I HA -0.240 3.930 4.170 0.000 0.000 0.242 186 I C 2.382 178.624 176.117 0.209 0.000 1.088 186 I CA 0.837 62.250 61.300 0.187 0.000 1.357 186 I CB -1.048 37.047 38.000 0.159 0.000 1.051 186 I HN 0.309 nan 8.210 nan 0.000 0.409 187 W N 1.874 123.229 121.300 0.092 0.000 2.321 187 W HA -0.258 4.402 4.660 0.000 0.000 0.306 187 W C 2.597 179.209 176.519 0.154 0.000 1.217 187 W CA 1.933 59.347 57.345 0.116 0.000 1.257 187 W CB -0.317 29.209 29.460 0.110 0.000 1.145 187 W HN 0.099 nan 8.180 nan 0.000 0.509 188 S N 1.144 117.059 115.700 0.360 0.000 2.348 188 S HA -0.200 4.270 4.470 0.000 0.000 0.221 188 S C 1.984 176.628 174.600 0.074 0.000 1.033 188 S CA 1.639 59.983 58.200 0.241 0.000 1.010 188 S CB -0.779 62.514 63.200 0.154 0.000 0.891 188 S HN 0.243 nan 8.310 nan 0.000 0.442 189 L N 0.877 122.128 121.223 0.047 0.000 2.079 189 L HA -0.132 4.208 4.340 0.000 0.000 0.210 189 L C 2.714 179.619 176.870 0.058 0.000 1.081 189 L CA 1.240 56.094 54.840 0.023 0.000 0.752 189 L CB -1.249 40.819 42.059 0.016 0.000 0.896 189 L HN 0.444 nan 8.230 nan 0.000 0.433 190 G N -0.503 108.307 108.800 0.017 0.000 2.491 190 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 190 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 190 G C 1.582 176.442 174.900 -0.068 0.000 1.180 190 G CA 1.147 46.229 45.100 -0.030 0.000 0.774 190 G HN 0.453 nan 8.290 nan 0.000 0.562 191 C N 0.210 119.439 119.300 -0.119 0.000 2.435 191 C HA 0.121 4.581 4.460 0.000 0.000 0.279 191 C C 2.845 177.880 174.990 0.076 0.000 1.321 191 C CA 0.364 59.346 59.018 -0.060 0.000 1.752 191 C CB -1.003 26.840 27.740 0.171 0.000 1.959 191 C HN 0.461 nan 8.230 nan 0.000 0.500 192 I N -0.004 120.631 120.570 0.108 0.000 2.286 192 I HA -0.138 4.032 4.170 0.000 0.000 0.245 192 I C 2.421 178.617 176.117 0.131 0.000 1.104 192 I CA 1.234 62.588 61.300 0.090 0.000 1.397 192 I CB -0.534 37.450 38.000 -0.026 0.000 1.072 192 I HN 0.214 nan 8.210 nan 0.000 0.417 193 F N 2.374 122.309 119.950 -0.025 0.000 2.065 193 F HA -0.305 4.223 4.527 0.000 0.000 0.298 193 F C 2.438 178.205 175.800 -0.056 0.000 1.112 193 F CA 1.536 59.525 58.000 -0.019 0.000 1.212 193 F CB -0.724 38.246 39.000 -0.051 0.000 0.975 193 F HN 0.033 nan 8.300 nan 0.000 0.476 194 A N -0.515 122.140 122.820 -0.275 0.000 1.969 194 A HA -0.195 4.125 4.320 0.000 0.000 0.218 194 A C 2.249 179.661 177.584 -0.287 0.000 1.169 194 A CA 1.588 53.369 52.037 -0.427 0.000 0.635 194 A CB -0.925 17.825 19.000 -0.417 0.000 0.810 194 A HN 0.584 nan 8.150 nan 0.000 0.445 195 E N -0.744 119.365 120.200 -0.151 0.000 2.152 195 E HA -0.100 4.250 4.350 0.000 0.000 0.192 195 E C 1.986 178.553 176.600 -0.055 0.000 0.983 195 E CA 0.869 57.216 56.400 -0.088 0.000 0.818 195 E CB -0.147 29.571 29.700 0.030 0.000 0.758 195 E HN 0.662 nan 8.360 nan 0.000 0.467 196 M N -0.214 119.376 119.600 -0.016 0.000 2.132 196 M HA -0.137 4.343 4.480 0.000 0.000 0.263 196 M C 2.219 178.499 176.300 -0.033 0.000 1.065 196 M CA 0.926 56.244 55.300 0.030 0.000 1.122 196 M CB 0.095 32.784 32.600 0.148 0.000 1.365 196 M HN 0.073 nan 8.290 nan 0.000 0.411 197 V N 0.029 119.872 119.914 -0.119 0.000 2.270 197 V HA -0.204 3.916 4.120 0.000 0.000 0.245 197 V C 2.493 178.504 176.094 -0.138 0.000 1.043 197 V CA 2.310 64.521 62.300 -0.148 0.000 1.014 197 V CB -1.217 30.435 31.823 -0.284 0.000 0.645 197 V HN 0.613 nan 8.190 nan 0.000 0.447 198 T N -3.084 111.368 114.554 -0.170 0.000 3.100 198 T HA 0.042 4.392 4.350 0.000 0.000 0.253 198 T C 1.245 175.869 174.700 -0.127 0.000 1.118 198 T CA 0.436 62.441 62.100 -0.159 0.000 1.058 198 T CB -0.058 68.686 68.868 -0.206 0.000 0.953 198 T HN 0.382 nan 8.240 nan 0.000 0.515 199 R N -0.833 119.603 120.500 -0.107 0.000 3.977 199 R HA -0.137 4.203 4.340 0.000 0.000 0.428 199 R C 0.504 176.752 176.300 -0.088 0.000 1.079 199 R CA 1.682 57.731 56.100 -0.085 0.000 1.269 199 R CB -2.655 27.597 30.300 -0.079 0.000 1.856 199 R HN 0.837 nan 8.270 nan 0.000 0.551 200 R N 0.512 120.938 120.500 -0.124 0.000 2.750 200 R HA 0.865 5.205 4.340 0.000 0.000 0.281 200 R C -0.219 175.957 176.300 -0.207 0.000 0.972 200 R CA -0.241 55.768 56.100 -0.152 0.000 0.912 200 R CB 1.029 31.227 30.300 -0.170 0.000 1.187 200 R HN 0.439 nan 8.270 nan 0.000 0.464 201 A N 1.332 123.995 122.820 -0.262 0.000 2.520 201 A HA 0.392 4.712 4.320 0.000 0.000 0.245 201 A C 1.319 178.613 177.584 -0.484 0.000 1.072 201 A CA 0.070 51.878 52.037 -0.381 0.000 0.761 201 A CB 0.170 18.752 19.000 -0.698 0.000 1.004 201 A HN 1.207 nan 8.150 nan 0.000 0.499 202 L N 2.538 123.453 121.223 -0.512 0.000 2.005 202 L HA 0.096 4.436 4.340 0.000 0.000 0.207 202 L C 0.262 176.605 176.870 -0.879 0.000 1.072 202 L CA 1.917 56.301 54.840 -0.761 0.000 0.744 202 L CB -0.252 41.236 42.059 -0.951 0.000 0.895 202 L HN 0.621 nan 8.230 nan 0.000 0.433 203 F N 0.887 120.626 119.950 -0.353 0.000 2.449 203 F HA 0.404 4.931 4.527 0.000 0.000 0.329 203 F C -2.123 173.338 175.800 -0.565 0.000 1.245 203 F CA -2.958 54.844 58.000 -0.330 0.000 1.193 203 F CB 0.013 38.935 39.000 -0.131 0.000 1.425 203 F HN 0.021 nan 8.300 nan 0.000 0.544 204 P HA 0.159 nan 4.420 nan 0.000 0.231 204 P C 0.671 177.692 177.300 -0.465 0.000 1.811 204 P CA 0.205 62.504 63.100 -1.334 0.000 1.051 204 P CB 0.364 31.303 31.700 -1.268 0.000 1.951 205 G N 2.115 110.834 108.800 -0.135 0.000 2.527 205 G HA2 0.169 4.129 3.960 0.000 0.000 0.248 205 G HA3 0.169 4.129 3.960 0.000 0.000 0.248 205 G C 0.399 175.431 174.900 0.219 0.000 1.231 205 G CA -0.411 44.725 45.100 0.060 0.000 0.838 205 G HN 0.319 nan 8.290 nan 0.000 0.570 206 D N -2.120 118.346 120.400 0.110 0.000 2.433 206 D HA 0.155 4.795 4.640 0.000 0.000 0.211 206 D C 0.988 177.310 176.300 0.038 0.000 1.114 206 D CA 0.428 54.491 54.000 0.105 0.000 0.837 206 D CB 0.481 41.328 40.800 0.078 0.000 0.984 206 D HN 0.493 nan 8.370 nan 0.000 0.505 207 S N -1.413 114.289 115.700 0.003 0.000 2.705 207 S HA 0.354 4.824 4.470 0.000 0.000 0.280 207 S C 0.484 175.045 174.600 -0.065 0.000 1.174 207 S CA -0.816 57.362 58.200 -0.036 0.000 0.823 207 S CB 1.618 64.781 63.200 -0.060 0.000 1.162 207 S HN -0.123 nan 8.310 nan 0.000 0.487 208 E N -0.225 119.924 120.200 -0.084 0.000 2.072 208 E HA -0.062 4.288 4.350 0.000 0.000 0.191 208 E C 1.621 178.099 176.600 -0.203 0.000 0.985 208 E CA 1.117 57.452 56.400 -0.109 0.000 0.801 208 E CB -0.243 29.406 29.700 -0.085 0.000 0.750 208 E HN 0.572 nan 8.360 nan 0.000 0.452 209 I N 1.523 121.940 120.570 -0.256 0.000 2.493 209 I HA -0.205 3.965 4.170 0.000 0.000 0.254 209 I C 1.774 177.538 176.117 -0.589 0.000 1.160 209 I CA 1.377 62.391 61.300 -0.476 0.000 1.445 209 I CB 0.020 37.755 38.000 -0.441 0.000 1.086 209 I HN -0.019 nan 8.210 nan 0.000 0.433 210 D N -0.915 119.293 120.400 -0.319 0.000 2.137 210 D HA -0.224 4.416 4.640 0.000 0.000 0.202 210 D C 2.144 178.342 176.300 -0.169 0.000 0.970 210 D CA 0.836 54.712 54.000 -0.206 0.000 0.837 210 D CB -0.021 40.719 40.800 -0.101 0.000 0.981 210 D HN 0.263 nan 8.370 nan 0.000 0.475 211 Q N 0.130 119.843 119.800 -0.145 0.000 2.045 211 Q HA -0.157 4.183 4.340 0.000 0.000 0.206 211 Q C 2.079 177.946 176.000 -0.221 0.000 0.991 211 Q CA 1.490 57.227 55.803 -0.111 0.000 0.851 211 Q CB -0.717 27.993 28.738 -0.046 0.000 0.911 211 Q HN 0.419 nan 8.270 nan 0.000 0.418 212 L N -0.660 120.376 121.223 -0.313 0.000 1.994 212 L HA -0.111 4.229 4.340 0.000 0.000 0.208 212 L C 1.990 178.510 176.870 -0.582 0.000 1.071 212 L CA 1.715 56.258 54.840 -0.495 0.000 0.745 212 L CB -0.704 41.001 42.059 -0.590 0.000 0.892 212 L HN 0.261 nan 8.230 nan 0.000 0.431 213 F N 0.273 119.804 119.950 -0.698 0.000 2.250 213 F HA -0.146 4.381 4.527 0.000 0.000 0.301 213 F C 2.673 178.131 175.800 -0.570 0.000 1.077 213 F CA 1.102 58.725 58.000 -0.629 0.000 1.348 213 F CB -0.860 37.910 39.000 -0.383 0.000 1.040 213 F HN 0.131 nan 8.300 nan 0.000 0.509 214 R N -0.157 120.203 120.500 -0.234 0.000 2.115 214 R HA -0.106 4.234 4.340 0.000 0.000 0.230 214 R C 2.212 178.348 176.300 -0.273 0.000 1.111 214 R CA 1.160 57.138 56.100 -0.204 0.000 0.976 214 R CB -0.309 29.947 30.300 -0.075 0.000 0.870 214 R HN 0.280 nan 8.270 nan 0.000 0.445 215 I N -0.309 119.957 120.570 -0.508 0.000 2.193 215 I HA -0.238 3.932 4.170 0.000 0.000 0.240 215 I C 1.710 177.830 176.117 0.005 0.000 1.084 215 I CA 0.947 61.863 61.300 -0.641 0.000 1.365 215 I CB -0.292 37.392 38.000 -0.527 0.000 1.064 215 I HN 0.016 nan 8.210 nan 0.000 0.410 216 F N 1.551 121.403 119.950 -0.164 0.000 2.120 216 F HA -0.198 4.329 4.527 0.000 0.000 0.300 216 F C 2.697 178.347 175.800 -0.251 0.000 1.095 216 F CA 1.330 59.284 58.000 -0.077 0.000 1.249 216 F CB -1.126 37.794 39.000 -0.133 0.000 0.995 216 F HN 0.010 nan 8.300 nan 0.000 0.480 217 R N -0.838 119.366 120.500 -0.494 0.000 2.120 217 R HA -0.112 4.228 4.340 0.000 0.000 0.234 217 R C 2.008 178.202 176.300 -0.177 0.000 1.123 217 R CA 1.834 57.514 56.100 -0.699 0.000 0.975 217 R CB -0.536 29.303 30.300 -0.768 0.000 0.866 217 R HN 0.262 nan 8.270 nan 0.000 0.446 218 T N 0.541 115.079 114.554 -0.026 0.000 2.925 218 T HA 0.102 4.452 4.350 0.000 0.000 0.245 218 T C 1.640 176.424 174.700 0.140 0.000 1.025 218 T CA 0.544 62.686 62.100 0.070 0.000 1.149 218 T CB 0.130 69.114 68.868 0.193 0.000 0.866 218 T HN 0.082 nan 8.240 nan 0.000 0.437 219 L N 0.803 122.159 121.223 0.222 0.000 2.591 219 L HA 0.352 4.692 4.340 0.000 0.000 0.228 219 L C 1.138 178.245 176.870 0.396 0.000 1.133 219 L CA -0.222 54.807 54.840 0.315 0.000 0.880 219 L CB -0.615 41.581 42.059 0.228 0.000 1.033 219 L HN 0.452 nan 8.230 nan 0.000 0.450 220 G N 0.202 109.188 108.800 0.311 0.000 2.722 220 G HA2 -0.205 3.755 3.960 0.000 0.000 0.686 220 G HA3 -0.205 3.755 3.960 0.000 0.000 0.686 220 G C -0.186 174.781 174.900 0.112 0.000 1.282 220 G CA -0.779 44.467 45.100 0.244 0.000 0.817 220 G HN -0.028 nan 8.290 nan 0.000 0.605 221 T N 5.164 119.696 114.554 -0.037 0.000 2.829 221 T HA 0.419 4.769 4.350 0.000 0.000 0.293 221 T C -1.097 173.311 174.700 -0.487 0.000 0.970 221 T CA 0.350 62.162 62.100 -0.480 0.000 1.168 221 T CB 0.823 69.540 68.868 -0.252 0.000 0.911 221 T HN 0.651 nan 8.240 nan 0.000 0.535 222 P HA 0.271 nan 4.420 nan 0.000 0.272 222 P C -0.782 176.346 177.300 -0.286 0.000 1.223 222 P CA -0.356 62.389 63.100 -0.592 0.000 0.784 222 P CB 0.705 31.978 31.700 -0.712 0.000 0.923 223 D N -1.412 118.880 120.400 -0.179 0.000 2.652 223 D HA 0.185 4.825 4.640 0.000 0.000 0.285 223 D C 0.713 176.942 176.300 -0.118 0.000 1.173 223 D CA -0.686 53.228 54.000 -0.142 0.000 0.981 223 D CB 0.305 41.051 40.800 -0.089 0.000 1.440 223 D HN 0.094 nan 8.370 nan 0.000 0.485 224 E N -0.403 119.718 120.200 -0.131 0.000 2.333 224 E HA -0.076 4.274 4.350 0.000 0.000 0.198 224 E C 1.894 178.481 176.600 -0.022 0.000 1.007 224 E CA 0.683 57.022 56.400 -0.102 0.000 0.845 224 E CB -0.024 29.609 29.700 -0.112 0.000 0.766 224 E HN 0.404 nan 8.360 nan 0.000 0.507 225 V N 0.300 120.208 119.914 -0.010 0.000 2.346 225 V HA -0.150 3.970 4.120 0.000 0.000 0.244 225 V C 2.454 178.583 176.094 0.058 0.000 1.037 225 V CA 1.064 63.377 62.300 0.022 0.000 1.029 225 V CB -0.448 31.383 31.823 0.013 0.000 0.663 225 V HN 0.050 nan 8.190 nan 0.000 0.454 226 V N -2.121 117.827 119.914 0.058 0.000 2.719 226 V HA -0.046 4.074 4.120 0.000 0.000 0.252 226 V C 0.711 176.909 176.094 0.174 0.000 1.065 226 V CA 0.916 63.269 62.300 0.087 0.000 1.086 226 V CB -0.282 31.568 31.823 0.046 0.000 0.700 226 V HN 0.717 nan 8.190 nan 0.000 0.467 227 W N 1.902 123.161 121.300 -0.068 0.000 2.525 227 W HA 0.472 5.132 4.660 0.000 0.000 0.294 227 W C -3.412 173.070 176.519 -0.062 0.000 1.044 227 W CA -3.252 54.063 57.345 -0.050 0.000 1.169 227 W CB 0.808 30.222 29.460 -0.076 0.000 1.042 227 W HN 0.001 nan 8.180 nan 0.000 0.316 228 P HA 0.325 nan 4.420 nan 0.000 0.268 228 P C 0.836 178.126 177.300 -0.018 0.000 1.204 228 P CA 2.066 65.206 63.100 0.066 0.000 0.768 228 P CB 0.975 32.731 31.700 0.093 0.000 0.842 229 G N 1.538 110.253 108.800 -0.141 0.000 2.179 229 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 229 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 229 G C 0.950 175.615 174.900 -0.391 0.000 0.977 229 G CA 0.170 45.155 45.100 -0.191 0.000 0.641 229 G HN 0.505 nan 8.290 nan 0.000 0.533 230 V N 1.509 121.039 119.914 -0.640 0.000 2.427 230 V HA -0.073 4.047 4.120 0.000 0.000 0.248 230 V C 2.974 178.537 176.094 -0.885 0.000 1.051 230 V CA 3.655 65.371 62.300 -0.974 0.000 1.048 230 V CB -0.376 30.727 31.823 -1.200 0.000 0.666 230 V HN 1.057 nan 8.190 nan 0.000 0.456 231 T N -3.656 110.368 114.554 -0.883 0.000 3.118 231 T HA -0.020 4.330 4.350 0.000 0.000 0.260 231 T C 1.690 176.104 174.700 -0.477 0.000 1.139 231 T CA 1.236 62.684 62.100 -1.087 0.000 1.085 231 T CB -0.070 68.349 68.868 -0.748 0.000 0.934 231 T HN 0.434 nan 8.240 nan 0.000 0.518 232 S N 0.893 116.391 115.700 -0.336 0.000 2.478 232 S HA 0.335 4.805 4.470 0.000 0.000 0.222 232 S C 0.926 175.458 174.600 -0.113 0.000 1.008 232 S CA -0.055 58.042 58.200 -0.172 0.000 0.928 232 S CB -0.329 62.789 63.200 -0.136 0.000 0.781 232 S HN 0.529 nan 8.310 nan 0.000 0.518 233 M N 1.981 121.495 119.600 -0.144 0.000 2.252 233 M HA 0.057 4.537 4.480 0.000 0.000 0.329 233 M C -1.726 174.585 176.300 0.018 0.000 1.101 233 M CA -1.030 54.235 55.300 -0.059 0.000 1.117 233 M CB -0.291 32.258 32.600 -0.085 0.000 1.563 233 M HN -0.099 nan 8.290 nan 0.000 0.445 234 P HA -0.107 nan 4.420 nan 0.000 0.222 234 P C 0.155 177.476 177.300 0.036 0.000 1.147 234 P CA 1.255 64.365 63.100 0.017 0.000 0.790 234 P CB 0.223 31.924 31.700 0.001 0.000 0.780 235 D N -3.482 116.961 120.400 0.072 0.000 2.431 235 D HA 0.053 4.693 4.640 0.000 0.000 0.213 235 D C 0.073 176.473 176.300 0.168 0.000 1.130 235 D CA -0.357 53.700 54.000 0.095 0.000 0.834 235 D CB -0.288 40.566 40.800 0.090 0.000 0.985 235 D HN 0.162 nan 8.370 nan 0.000 0.504 236 Y N 2.016 122.335 120.300 0.033 0.000 2.497 236 Y HA 0.148 4.698 4.550 0.000 0.000 0.334 236 Y C -0.012 175.703 175.900 -0.309 0.000 1.199 236 Y CA 0.209 58.296 58.100 -0.022 0.000 1.425 236 Y CB 0.454 38.871 38.460 -0.071 0.000 1.291 236 Y HN -0.378 nan 8.280 nan 0.000 0.562 237 K N 7.523 127.004 120.400 -1.532 0.000 2.345 237 K HA 0.301 4.621 4.320 0.000 0.000 0.255 237 K C -2.195 173.598 176.600 -1.344 0.000 0.934 237 K CA -1.861 53.717 56.287 -1.183 0.000 0.801 237 K CB 1.929 33.849 32.500 -0.967 0.000 1.137 237 K HN 0.336 nan 8.250 nan 0.000 0.424 238 P HA -0.145 nan 4.420 nan 0.000 0.225 238 P C 0.318 177.475 177.300 -0.240 0.000 1.148 238 P CA 0.910 63.885 63.100 -0.208 0.000 0.779 238 P CB 0.234 31.902 31.700 -0.053 0.000 0.780 239 S N -2.357 113.156 115.700 -0.311 0.000 2.634 239 S HA 0.126 4.596 4.470 0.000 0.000 0.221 239 S C 0.364 174.962 174.600 -0.003 0.000 0.952 239 S CA -0.508 57.611 58.200 -0.135 0.000 0.930 239 S CB -1.020 62.130 63.200 -0.084 0.000 0.780 239 S HN -0.174 nan 8.310 nan 0.000 0.498 240 F N 3.680 123.573 119.950 -0.094 0.000 2.538 240 F HA 0.395 4.922 4.527 0.000 0.000 0.371 240 F C -2.062 173.650 175.800 -0.147 0.000 1.087 240 F CA -2.875 55.108 58.000 -0.028 0.000 1.250 240 F CB -0.683 38.349 39.000 0.054 0.000 1.110 240 F HN 0.067 nan 8.300 nan 0.000 0.570 241 P HA 0.057 nan 4.420 nan 0.000 0.268 241 P C -0.758 176.283 177.300 -0.431 0.000 1.205 241 P CA -0.342 62.471 63.100 -0.479 0.000 0.771 241 P CB 0.503 31.539 31.700 -1.107 0.000 0.858 242 K N 2.728 122.912 120.400 -0.361 0.000 2.262 242 K HA 0.160 4.480 4.320 0.000 0.000 0.288 242 K C -0.643 175.799 176.600 -0.263 0.000 1.090 242 K CA 0.228 56.384 56.287 -0.217 0.000 0.918 242 K CB -0.056 32.359 32.500 -0.142 0.000 1.139 242 K HN 0.425 nan 8.250 nan 0.000 0.462 243 W N 2.038 123.295 121.300 -0.071 0.000 2.496 243 W HA 0.470 5.130 4.660 0.000 0.000 0.327 243 W C 0.229 176.742 176.519 -0.011 0.000 1.086 243 W CA -1.377 55.949 57.345 -0.032 0.000 1.222 243 W CB 1.361 30.814 29.460 -0.011 0.000 1.304 243 W HN 0.453 nan 8.180 nan 0.000 0.547 244 A N 3.819 126.791 122.820 0.254 0.000 2.401 244 A HA 0.296 4.616 4.320 0.000 0.000 0.259 244 A C 0.363 178.059 177.584 0.187 0.000 1.103 244 A CA -0.442 51.696 52.037 0.169 0.000 0.789 244 A CB 0.236 19.311 19.000 0.125 0.000 1.035 244 A HN 0.677 nan 8.150 nan 0.000 0.491 245 R N 2.410 123.009 120.500 0.165 0.000 2.449 245 R HA 0.094 4.434 4.340 0.000 0.000 0.296 245 R C -0.187 176.209 176.300 0.160 0.000 1.047 245 R CA 0.156 56.368 56.100 0.186 0.000 1.018 245 R CB 0.247 30.666 30.300 0.198 0.000 0.962 245 R HN 0.857 nan 8.270 nan 0.000 0.428 246 Q N 2.219 122.109 119.800 0.150 0.000 2.306 246 Q HA 0.058 4.398 4.340 0.000 0.000 0.241 246 Q C -0.713 175.378 176.000 0.152 0.000 0.948 246 Q CA -0.421 55.445 55.803 0.106 0.000 0.886 246 Q CB 1.007 29.765 28.738 0.033 0.000 1.227 246 Q HN 0.559 nan 8.270 nan 0.000 0.457 247 D N 1.501 121.971 120.400 0.115 0.000 2.401 247 D HA -0.030 4.610 4.640 0.000 0.000 0.254 247 D C 0.376 176.768 176.300 0.153 0.000 1.192 247 D CA 0.320 54.409 54.000 0.148 0.000 0.885 247 D CB 0.511 41.365 40.800 0.089 0.000 1.147 247 D HN 0.445 nan 8.370 nan 0.000 0.478 248 F N 1.358 121.304 119.950 -0.008 0.000 2.408 248 F HA -0.193 4.334 4.527 0.000 0.000 0.300 248 F C 2.610 178.381 175.800 -0.048 0.000 1.090 248 F CA 0.771 58.751 58.000 -0.034 0.000 1.427 248 F CB -0.290 38.689 39.000 -0.035 0.000 1.070 248 F HN 0.312 nan 8.300 nan 0.000 0.549 249 S N -0.933 114.839 115.700 0.120 0.000 2.442 249 S HA -0.167 4.303 4.470 0.000 0.000 0.236 249 S C 1.798 176.391 174.600 -0.012 0.000 1.007 249 S CA 0.964 59.191 58.200 0.045 0.000 0.965 249 S CB -0.311 62.916 63.200 0.045 0.000 0.773 249 S HN 0.417 nan 8.310 nan 0.000 0.504 250 K N 0.287 120.669 120.400 -0.030 0.000 2.308 250 K HA 0.272 4.592 4.320 0.000 0.000 0.197 250 K C 1.750 178.271 176.600 -0.132 0.000 1.049 250 K CA 0.445 56.694 56.287 -0.065 0.000 0.991 250 K CB 0.132 32.608 32.500 -0.040 0.000 0.836 250 K HN 0.208 nan 8.250 nan 0.000 0.500 251 V N 0.833 120.622 119.914 -0.207 0.000 2.453 251 V HA -0.074 4.046 4.120 0.000 0.000 0.247 251 V C 0.982 176.877 176.094 -0.332 0.000 1.048 251 V CA 1.096 63.191 62.300 -0.343 0.000 1.049 251 V CB 0.259 31.698 31.823 -0.640 0.000 0.672 251 V HN -0.056 nan 8.190 nan 0.000 0.457 252 V N 0.934 120.686 119.914 -0.269 0.000 2.462 252 V HA 0.248 4.368 4.120 0.000 0.000 0.257 252 V C -1.749 174.264 176.094 -0.136 0.000 0.944 252 V CA -0.778 61.384 62.300 -0.231 0.000 0.903 252 V CB 0.976 32.635 31.823 -0.273 0.000 1.128 252 V HN 0.321 nan 8.190 nan 0.000 0.486 253 P HA -0.108 nan 4.420 nan 0.000 0.215 253 P C -1.318 175.951 177.300 -0.052 0.000 1.163 253 P CA 1.708 64.768 63.100 -0.068 0.000 0.894 253 P CB -0.731 30.929 31.700 -0.067 0.000 0.791 254 P HA 0.023 nan 4.420 nan 0.000 0.242 254 P C 0.166 177.457 177.300 -0.015 0.000 1.197 254 P CA 0.594 63.671 63.100 -0.039 0.000 0.765 254 P CB -0.132 31.538 31.700 -0.050 0.000 0.936 255 L N 0.531 121.740 121.223 -0.023 0.000 2.360 255 L HA 0.238 4.578 4.340 0.000 0.000 0.271 255 L C 0.917 177.826 176.870 0.065 0.000 1.057 255 L CA -0.996 53.860 54.840 0.027 0.000 0.803 255 L CB 0.847 42.884 42.059 -0.038 0.000 1.207 255 L HN -0.029 nan 8.230 nan 0.000 0.445 256 D N 0.413 120.891 120.400 0.129 0.000 2.398 256 D HA -0.052 4.588 4.640 0.000 0.000 0.264 256 D C 0.649 177.017 176.300 0.112 0.000 1.263 256 D CA -0.365 53.705 54.000 0.117 0.000 1.037 256 D CB 0.469 41.350 40.800 0.134 0.000 1.101 256 D HN 0.571 nan 8.370 nan 0.000 0.551 257 E N -0.879 119.380 120.200 0.098 0.000 2.106 257 E HA -0.181 4.169 4.350 0.000 0.000 0.192 257 E C 1.105 177.771 176.600 0.110 0.000 0.984 257 E CA 0.903 57.352 56.400 0.082 0.000 0.806 257 E CB 0.095 29.831 29.700 0.059 0.000 0.750 257 E HN 0.323 nan 8.360 nan 0.000 0.458 258 D N -0.406 120.103 120.400 0.182 0.000 2.144 258 D HA -0.096 4.544 4.640 0.000 0.000 0.200 258 D C 1.796 178.211 176.300 0.192 0.000 0.978 258 D CA 1.172 55.351 54.000 0.298 0.000 0.833 258 D CB -0.437 40.603 40.800 0.399 0.000 0.961 258 D HN 0.330 nan 8.370 nan 0.000 0.470 259 G N 0.984 109.865 108.800 0.136 0.000 2.433 259 G HA2 -0.280 3.680 3.960 0.000 0.000 0.216 259 G HA3 -0.280 3.680 3.960 0.000 0.000 0.216 259 G C 1.722 176.559 174.900 -0.105 0.000 1.186 259 G CA 0.423 45.382 45.100 -0.235 0.000 0.779 259 G HN 0.227 nan 8.290 nan 0.000 0.543 260 R N 0.158 120.664 120.500 0.009 0.000 2.105 260 R HA -0.056 4.284 4.340 0.000 0.000 0.239 260 R C 2.902 179.134 176.300 -0.113 0.000 1.135 260 R CA 1.362 57.495 56.100 0.055 0.000 0.967 260 R CB -0.452 29.902 30.300 0.091 0.000 0.861 260 R HN 0.409 nan 8.270 nan 0.000 0.442 261 S N 0.894 116.548 115.700 -0.076 0.000 2.338 261 S HA -0.121 4.349 4.470 0.000 0.000 0.218 261 S C 1.888 176.387 174.600 -0.168 0.000 1.032 261 S CA 1.109 59.266 58.200 -0.071 0.000 0.999 261 S CB -0.218 63.056 63.200 0.125 0.000 0.905 261 S HN 0.230 nan 8.310 nan 0.000 0.439 262 L N 1.645 122.648 121.223 -0.367 0.000 1.989 262 L HA 0.004 4.344 4.340 0.000 0.000 0.211 262 L C 2.231 178.939 176.870 -0.269 0.000 1.071 262 L CA 1.959 56.435 54.840 -0.606 0.000 0.749 262 L CB -1.082 40.382 42.059 -0.992 0.000 0.890 262 L HN 0.467 nan 8.230 nan 0.000 0.431 263 L N -0.364 120.802 121.223 -0.094 0.000 2.042 263 L HA -0.226 4.114 4.340 0.000 0.000 0.210 263 L C 2.778 179.678 176.870 0.051 0.000 1.076 263 L CA 2.278 57.180 54.840 0.102 0.000 0.749 263 L CB -0.914 41.281 42.059 0.227 0.000 0.893 263 L HN 0.649 nan 8.230 nan 0.000 0.432 264 S N -1.614 114.003 115.700 -0.138 0.000 2.382 264 S HA -0.258 4.212 4.470 0.000 0.000 0.228 264 S C 1.902 176.461 174.600 -0.069 0.000 1.027 264 S CA 1.326 59.347 58.200 -0.298 0.000 0.991 264 S CB -0.641 62.103 63.200 -0.760 0.000 0.823 264 S HN 0.692 nan 8.310 nan 0.000 0.469 265 Q N 0.086 119.837 119.800 -0.082 0.000 2.245 265 Q HA 0.211 4.551 4.340 0.000 0.000 0.201 265 Q C 2.176 178.184 176.000 0.013 0.000 0.955 265 Q CA 1.072 56.849 55.803 -0.044 0.000 0.870 265 Q CB -0.245 28.439 28.738 -0.091 0.000 0.945 265 Q HN 0.619 nan 8.270 nan 0.000 0.461 266 M N -0.262 119.333 119.600 -0.008 0.000 2.419 266 M HA -0.039 4.441 4.480 0.000 0.000 0.264 266 M C 0.952 177.272 176.300 0.033 0.000 1.082 266 M CA 1.025 56.335 55.300 0.018 0.000 1.119 266 M CB 0.388 32.979 32.600 -0.016 0.000 1.398 266 M HN 0.150 nan 8.290 nan 0.000 0.453 267 L N -1.189 120.035 121.223 0.001 0.000 2.965 267 L HA 0.184 4.524 4.340 0.000 0.000 0.254 267 L C 0.131 177.100 176.870 0.165 0.000 1.220 267 L CA -0.507 54.271 54.840 -0.103 0.000 1.023 267 L CB -0.492 41.414 42.059 -0.255 0.000 1.355 267 L HN 0.118 nan 8.230 nan 0.000 0.545 268 H N -1.020 118.101 119.070 0.085 0.000 2.928 268 H HA -0.041 4.515 4.556 0.000 0.000 0.338 268 H C 0.702 176.053 175.328 0.037 0.000 1.047 268 H CA 0.635 56.715 56.048 0.054 0.000 1.435 268 H CB 0.605 30.381 29.762 0.024 0.000 1.428 268 H HN 0.032 nan 8.280 nan 0.000 0.590 269 Y N 1.470 121.548 120.300 -0.369 0.000 2.089 269 Y HA -0.182 4.368 4.550 0.000 0.000 0.282 269 Y C 1.354 176.644 175.900 -1.016 0.000 1.139 269 Y CA 2.008 59.824 58.100 -0.474 0.000 1.123 269 Y CB -0.135 38.170 38.460 -0.258 0.000 0.980 269 Y HN 0.663 nan 8.280 nan 0.000 0.493 270 D N 1.245 121.191 120.400 -0.758 0.000 2.358 270 D HA -0.001 4.639 4.640 0.000 0.000 0.258 270 D C -1.724 174.386 176.300 -0.316 0.000 1.223 270 D CA -1.749 51.757 54.000 -0.823 0.000 0.886 270 D CB 1.096 41.725 40.800 -0.285 0.000 1.120 270 D HN 0.088 nan 8.370 nan 0.000 0.482 271 P HA -0.147 nan 4.420 nan 0.000 0.218 271 P C 0.742 178.029 177.300 -0.022 0.000 1.148 271 P CA 0.953 63.990 63.100 -0.105 0.000 0.822 271 P CB 0.278 31.937 31.700 -0.069 0.000 0.784 272 N N -0.843 117.855 118.700 -0.003 0.000 2.573 272 N HA -0.090 4.650 4.740 0.000 0.000 0.187 272 N C 1.341 176.873 175.510 0.037 0.000 1.107 272 N CA 0.761 53.828 53.050 0.028 0.000 0.918 272 N CB 0.020 38.542 38.487 0.057 0.000 0.966 272 N HN 0.039 nan 8.380 nan 0.000 0.448 273 K N -0.489 119.949 120.400 0.062 0.000 2.502 273 K HA 0.123 4.443 4.320 0.000 0.000 0.211 273 K C 0.063 176.645 176.600 -0.031 0.000 1.259 273 K CA -0.156 56.155 56.287 0.040 0.000 0.983 273 K CB 0.521 33.096 32.500 0.124 0.000 1.054 273 K HN 0.050 nan 8.250 nan 0.000 0.572 274 R N 2.208 122.760 120.500 0.086 0.000 2.502 274 R HA 0.055 4.395 4.340 0.000 0.000 0.292 274 R C 0.184 176.494 176.300 0.016 0.000 0.998 274 R CA -0.005 56.142 56.100 0.077 0.000 1.056 274 R CB -0.035 30.342 30.300 0.129 0.000 0.939 274 R HN 0.081 nan 8.270 nan 0.000 0.411 275 I N 3.994 124.561 120.570 -0.006 0.000 2.919 275 I HA -0.149 4.021 4.170 0.000 0.000 0.303 275 I C 0.230 176.371 176.117 0.040 0.000 1.221 275 I CA 0.731 62.034 61.300 0.006 0.000 1.444 275 I CB 0.602 38.605 38.000 0.005 0.000 1.331 275 I HN 0.813 nan 8.210 nan 0.000 0.572 276 S N 5.942 121.669 115.700 0.046 0.000 2.617 276 S HA 0.460 4.930 4.470 0.000 0.000 0.269 276 S C 1.095 175.757 174.600 0.104 0.000 1.292 276 S CA -0.305 57.935 58.200 0.066 0.000 1.010 276 S CB 1.645 64.880 63.200 0.058 0.000 0.944 276 S HN 0.844 nan 8.310 nan 0.000 0.536 277 A N 1.800 124.714 122.820 0.157 0.000 1.873 277 A HA -0.170 4.150 4.320 0.000 0.000 0.218 277 A C 2.155 179.802 177.584 0.104 0.000 1.193 277 A CA 2.036 54.164 52.037 0.151 0.000 0.629 277 A CB -1.088 18.047 19.000 0.224 0.000 0.826 277 A HN 0.958 nan 8.150 nan 0.000 0.447 278 K N -0.531 119.935 120.400 0.110 0.000 2.032 278 K HA -0.139 4.181 4.320 0.000 0.000 0.209 278 K C 2.178 178.841 176.600 0.105 0.000 1.048 278 K CA 1.423 57.764 56.287 0.090 0.000 0.927 278 K CB -0.374 32.181 32.500 0.091 0.000 0.712 278 K HN 0.383 nan 8.250 nan 0.000 0.441 279 A N 0.918 123.802 122.820 0.106 0.000 1.933 279 A HA -0.115 4.205 4.320 0.000 0.000 0.218 279 A C 2.298 179.981 177.584 0.165 0.000 1.175 279 A CA 1.878 53.985 52.037 0.116 0.000 0.628 279 A CB -0.784 18.268 19.000 0.087 0.000 0.814 279 A HN 0.508 nan 8.150 nan 0.000 0.444 280 A N -0.262 122.658 122.820 0.166 0.000 1.978 280 A HA -0.057 4.263 4.320 0.000 0.000 0.220 280 A C 2.079 179.914 177.584 0.419 0.000 1.170 280 A CA 1.479 53.655 52.037 0.231 0.000 0.636 280 A CB -0.578 18.526 19.000 0.174 0.000 0.810 280 A HN 0.493 nan 8.150 nan 0.000 0.448 281 L N -1.133 120.271 121.223 0.302 0.000 2.201 281 L HA -0.141 4.199 4.340 0.000 0.000 0.212 281 L C 2.868 180.003 176.870 0.443 0.000 1.105 281 L CA 0.841 55.875 54.840 0.322 0.000 0.775 281 L CB -0.336 41.773 42.059 0.083 0.000 0.913 281 L HN 0.439 nan 8.230 nan 0.000 0.440 282 A N -2.004 121.013 122.820 0.329 0.000 2.021 282 A HA -0.097 4.223 4.320 0.000 0.000 0.216 282 A C 1.169 178.915 177.584 0.270 0.000 1.163 282 A CA 0.029 52.220 52.037 0.258 0.000 0.676 282 A CB -0.532 18.567 19.000 0.165 0.000 0.818 282 A HN 0.347 nan 8.150 nan 0.000 0.453 283 H N 0.781 119.984 119.070 0.221 0.000 3.152 283 H HA -0.030 4.526 4.556 0.000 0.000 0.319 283 H C -1.550 173.850 175.328 0.120 0.000 0.994 283 H CA -0.350 55.782 56.048 0.140 0.000 1.370 283 H CB 0.752 30.573 29.762 0.099 0.000 1.322 283 H HN 0.024 nan 8.280 nan 0.000 0.590 284 P HA -0.231 nan 4.420 nan 0.000 0.218 284 P C 1.469 178.803 177.300 0.057 0.000 1.152 284 P CA 1.281 64.310 63.100 -0.119 0.000 0.857 284 P CB -0.254 31.294 31.700 -0.253 0.000 0.787 285 F N -0.827 119.182 119.950 0.098 0.000 2.192 285 F HA -0.185 4.342 4.527 0.000 0.000 0.301 285 F C 1.486 177.139 175.800 -0.246 0.000 1.079 285 F CA 1.468 59.398 58.000 -0.117 0.000 1.303 285 F CB -0.582 38.216 39.000 -0.336 0.000 1.024 285 F HN -0.181 nan 8.300 nan 0.000 0.494 286 F N -0.017 119.960 119.950 0.044 0.000 2.732 286 F HA 0.073 4.600 4.527 0.000 0.000 0.303 286 F C 2.030 177.671 175.800 -0.264 0.000 1.110 286 F CA -0.223 57.661 58.000 -0.192 0.000 1.355 286 F CB -0.888 38.062 39.000 -0.083 0.000 1.081 286 F HN -0.074 nan 8.300 nan 0.000 0.565 287 Q N 0.986 120.763 119.800 -0.038 0.000 2.082 287 Q HA -0.245 4.095 4.340 0.000 0.000 0.211 287 Q C 1.388 177.321 176.000 -0.112 0.000 1.002 287 Q CA 2.297 58.062 55.803 -0.062 0.000 0.868 287 Q CB -0.625 28.076 28.738 -0.060 0.000 0.931 287 Q HN 0.547 nan 8.270 nan 0.000 0.414 288 D N -1.014 119.297 120.400 -0.147 0.000 2.340 288 D HA 0.048 4.688 4.640 0.000 0.000 0.217 288 D C 0.443 176.642 176.300 -0.169 0.000 1.081 288 D CA -0.251 53.665 54.000 -0.141 0.000 0.842 288 D CB -0.185 40.539 40.800 -0.127 0.000 0.934 288 D HN -0.077 nan 8.370 nan 0.000 0.511 289 V N 1.659 121.435 119.914 -0.231 0.000 2.625 289 V HA 0.099 4.219 4.120 0.000 0.000 0.305 289 V C 0.669 176.650 176.094 -0.188 0.000 1.055 289 V CA 1.206 63.353 62.300 -0.255 0.000 1.209 289 V CB 0.092 31.606 31.823 -0.515 0.000 0.877 289 V HN 0.611 nan 8.190 nan 0.000 0.489 290 T N 3.659 118.143 114.554 -0.116 0.000 2.768 290 T HA 0.502 4.852 4.350 0.000 0.000 0.268 290 T C -0.255 174.420 174.700 -0.041 0.000 0.969 290 T CA -0.755 61.301 62.100 -0.073 0.000 1.008 290 T CB 1.424 70.255 68.868 -0.061 0.000 1.371 290 T HN 0.629 nan 8.240 nan 0.000 0.587 291 K N 1.822 122.204 120.400 -0.029 0.000 2.687 291 K HA 0.402 4.722 4.320 0.000 0.000 0.197 291 K C -2.766 173.812 176.600 -0.036 0.000 1.049 291 K CA -1.687 54.590 56.287 -0.017 0.000 1.030 291 K CB 0.548 33.054 32.500 0.011 0.000 1.261 291 K HN 0.405 nan 8.250 nan 0.000 0.565 292 P HA -0.001 nan 4.420 nan 0.000 0.268 292 P C -0.787 176.472 177.300 -0.067 0.000 1.205 292 P CA -0.458 62.602 63.100 -0.067 0.000 0.771 292 P CB 0.882 32.529 31.700 -0.088 0.000 0.858 293 V N 5.831 125.718 119.914 -0.046 0.000 2.385 293 V HA 0.270 4.390 4.120 0.000 0.000 0.269 293 V C -1.525 174.546 176.094 -0.039 0.000 1.043 293 V CA -1.145 61.130 62.300 -0.043 0.000 0.906 293 V CB 0.592 32.396 31.823 -0.032 0.000 0.995 293 V HN 0.657 nan 8.190 nan 0.000 0.467 294 P HA 0.336 nan 4.420 nan 0.000 0.282 294 P C -0.291 177.011 177.300 0.002 0.000 1.259 294 P CA -0.255 62.829 63.100 -0.027 0.000 0.826 294 P CB 0.629 32.237 31.700 -0.153 0.000 1.064 295 H N 0.000 119.127 119.070 0.094 0.000 3.045 295 H HA 0.534 5.090 4.556 0.000 0.000 0.254 295 H C 0.713 176.139 175.328 0.164 0.000 1.747 295 H CA -0.141 55.969 56.048 0.103 0.000 1.444 295 H CB -0.983 28.844 29.762 0.108 0.000 1.778 295 H HN 0.682 nan 8.280 nan 0.000 0.544 296 L N 0.000 121.252 121.223 0.048 0.000 2.949 296 L HA 0.000 4.340 4.340 0.000 0.000 0.249 296 L CA 0.000 54.858 54.840 0.030 0.000 0.813 296 L CB 0.000 41.975 42.059 -0.139 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502