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 2i40_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLXXX TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYX XXVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLR 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 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.521 32.600 -0.132 0.000 1.302 2 E N 0.444 120.630 120.200 -0.023 0.000 2.478 2 E HA 0.097 4.447 4.350 -0.000 0.000 0.198 2 E C 1.026 177.573 176.600 -0.089 0.000 1.046 2 E CA 1.450 57.823 56.400 -0.046 0.000 0.870 2 E CB -0.977 28.698 29.700 -0.042 0.000 0.818 2 E HN 0.673 nan 8.360 nan 0.000 0.527 3 N N -0.760 117.843 118.700 -0.161 0.000 2.398 3 N HA 0.122 4.862 4.740 -0.000 0.000 0.188 3 N C -0.817 174.412 175.510 -0.469 0.000 1.122 3 N CA 0.084 52.935 53.050 -0.333 0.000 0.866 3 N CB 0.118 38.325 38.487 -0.466 0.000 0.970 3 N HN 0.365 nan 8.380 nan 0.000 0.462 4 F N 0.686 120.568 119.950 -0.114 0.000 2.436 4 F HA 0.343 4.870 4.527 -0.000 0.000 0.340 4 F C 0.598 176.327 175.800 -0.118 0.000 1.113 4 F CA -1.021 56.907 58.000 -0.119 0.000 1.022 4 F CB 1.447 40.355 39.000 -0.153 0.000 1.128 4 F HN -0.254 nan 8.300 nan 0.000 0.466 5 Q N 3.660 123.507 119.800 0.078 0.000 2.325 5 Q HA 0.314 4.654 4.340 -0.000 0.000 0.262 5 Q C -1.003 174.999 176.000 0.004 0.000 0.968 5 Q CA -0.598 55.210 55.803 0.009 0.000 0.877 5 Q CB 1.017 29.744 28.738 -0.017 0.000 1.253 5 Q HN 0.460 nan 8.270 nan 0.000 0.448 6 K N 2.884 123.254 120.400 -0.050 0.000 2.379 6 K HA 0.115 4.435 4.320 -0.000 0.000 0.284 6 K C 0.091 176.676 176.600 -0.024 0.000 1.044 6 K CA -0.175 56.065 56.287 -0.080 0.000 0.974 6 K CB 1.024 33.384 32.500 -0.233 0.000 0.962 6 K HN 0.509 nan 8.250 nan 0.000 0.474 7 V N 2.289 122.210 119.914 0.011 0.000 2.581 7 V HA -0.041 4.079 4.120 -0.000 0.000 0.240 7 V C 0.297 176.421 176.094 0.050 0.000 1.054 7 V CA 0.880 63.184 62.300 0.006 0.000 1.076 7 V CB -0.287 31.511 31.823 -0.042 0.000 0.748 7 V HN 0.970 nan 8.190 nan 0.000 0.474 8 E N -1.164 119.106 120.200 0.117 0.000 2.392 8 E HA 0.308 4.658 4.350 -0.000 0.000 0.281 8 E C -1.377 175.363 176.600 0.234 0.000 1.088 8 E CA -0.898 55.595 56.400 0.155 0.000 0.850 8 E CB 1.138 30.888 29.700 0.084 0.000 1.267 8 E HN 0.013 nan 8.360 nan 0.000 0.438 9 K N 1.656 122.159 120.400 0.171 0.000 2.412 9 K HA 0.187 4.507 4.320 -0.000 0.000 0.281 9 K C 0.692 177.286 176.600 -0.009 0.000 1.027 9 K CA 0.357 56.626 56.287 -0.031 0.000 0.989 9 K CB 0.363 32.824 32.500 -0.066 0.000 0.935 9 K HN 0.563 nan 8.250 nan 0.000 0.475 10 I N -1.033 119.515 120.570 -0.037 0.000 4.227 10 I HA 0.359 4.529 4.170 -0.000 0.000 0.334 10 I C 0.517 176.635 176.117 0.002 0.000 1.341 10 I CA -0.485 60.832 61.300 0.029 0.000 1.123 10 I CB 1.135 39.208 38.000 0.121 0.000 1.097 10 I HN 0.526 nan 8.210 nan 0.000 0.399 11 G N 0.855 109.628 108.800 -0.045 0.000 2.519 11 G HA2 0.611 4.571 3.960 -0.000 0.000 0.292 11 G HA3 0.611 4.571 3.960 -0.000 0.000 0.292 11 G C -1.867 173.015 174.900 -0.030 0.000 1.507 11 G CA 0.240 45.339 45.100 -0.002 0.000 0.806 11 G HN 0.343 nan 8.290 nan 0.000 0.523 12 E N -1.296 118.895 120.200 -0.016 0.000 2.335 12 E HA 0.914 5.264 4.350 -0.000 0.000 0.280 12 E C -0.053 176.409 176.600 -0.230 0.000 0.918 12 E CA -0.113 56.190 56.400 -0.161 0.000 0.765 12 E CB 1.678 31.282 29.700 -0.160 0.000 1.218 12 E HN 2.310 nan 8.360 nan 0.000 0.425 13 G N -0.928 107.449 108.800 -0.705 0.000 2.619 13 G HA2 0.476 4.436 3.960 -0.000 0.000 0.305 13 G HA3 0.476 4.436 3.960 -0.000 0.000 0.305 13 G C 0.854 175.333 174.900 -0.702 0.000 1.330 13 G CA 0.713 45.473 45.100 -0.566 0.000 0.789 13 G HN 0.855 nan 8.290 nan 0.000 0.487 14 T N -0.712 113.668 114.554 -0.290 0.000 2.721 14 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 14 T C 2.146 176.759 174.700 -0.145 0.000 1.038 14 T CA 3.252 65.262 62.100 -0.151 0.000 1.145 14 T CB -0.646 68.214 68.868 -0.013 0.000 0.858 14 T HN 0.574 nan 8.240 nan 0.000 0.459 15 Y N 0.380 120.672 120.300 -0.014 0.000 2.097 15 Y HA 0.342 4.892 4.550 -0.000 0.000 0.282 15 Y C 1.526 177.417 175.900 -0.016 0.000 1.152 15 Y CA 0.657 58.751 58.100 -0.011 0.000 1.136 15 Y CB -1.060 37.398 38.460 -0.004 0.000 0.975 15 Y HN 0.367 nan 8.280 nan 0.000 0.498 16 G N -0.699 107.794 108.800 -0.511 0.000 2.513 16 G HA2 0.359 4.319 3.960 -0.000 0.000 0.182 16 G HA3 0.359 4.319 3.960 -0.000 0.000 0.182 16 G C -1.837 172.849 174.900 -0.358 0.000 1.190 16 G CA -0.327 44.627 45.100 -0.244 0.000 0.987 16 G HN 0.237 nan 8.290 nan 0.000 0.479 17 V N 0.061 119.942 119.914 -0.055 0.000 2.823 17 V HA 0.727 4.847 4.120 -0.000 0.000 0.312 17 V C -0.288 175.798 176.094 -0.012 0.000 1.072 17 V CA -0.738 61.496 62.300 -0.110 0.000 0.937 17 V CB 1.774 33.476 31.823 -0.202 0.000 1.013 17 V HN 0.791 nan 8.190 nan 0.000 0.430 18 V N 3.663 123.511 119.914 -0.110 0.000 2.417 18 V HA 0.535 4.655 4.120 -0.000 0.000 0.291 18 V C -1.229 174.729 176.094 -0.226 0.000 1.024 18 V CA -0.682 61.602 62.300 -0.026 0.000 0.861 18 V CB 1.338 33.210 31.823 0.082 0.000 0.985 18 V HN 0.758 nan 8.190 nan 0.000 0.436 19 Y N 2.352 122.725 120.300 0.123 0.000 2.393 19 Y HA 0.457 5.007 4.550 -0.000 0.000 0.341 19 Y C 0.358 176.303 175.900 0.074 0.000 0.988 19 Y CA -0.815 57.336 58.100 0.085 0.000 1.078 19 Y CB 1.797 40.294 38.460 0.063 0.000 1.203 19 Y HN 0.503 nan 8.280 nan 0.000 0.453 20 K N 2.401 122.916 120.400 0.191 0.000 2.368 20 K HA 0.656 4.976 4.320 -0.000 0.000 0.282 20 K C -0.852 175.750 176.600 0.004 0.000 1.035 20 K CA 0.021 56.313 56.287 0.009 0.000 0.973 20 K CB 0.303 32.706 32.500 -0.160 0.000 0.957 20 K HN 0.835 nan 8.250 nan 0.000 0.474 21 A N 4.303 127.097 122.820 -0.044 0.000 2.566 21 A HA 0.571 4.891 4.320 -0.000 0.000 0.292 21 A C -1.353 176.244 177.584 0.021 0.000 1.112 21 A CA -0.879 51.165 52.037 0.011 0.000 0.707 21 A CB 1.550 20.578 19.000 0.046 0.000 1.302 21 A HN 0.811 nan 8.150 nan 0.000 0.409 22 R N 1.070 121.612 120.500 0.070 0.000 2.599 22 R HA 0.302 4.642 4.340 -0.000 0.000 0.295 22 R C -0.993 175.351 176.300 0.073 0.000 0.963 22 R CA -0.712 55.417 56.100 0.048 0.000 0.883 22 R CB 1.129 31.418 30.300 -0.018 0.000 1.171 22 R HN 0.821 nan 8.270 nan 0.000 0.450 23 N N 3.323 122.028 118.700 0.008 0.000 2.431 23 N HA -0.010 4.730 4.740 -0.000 0.000 0.265 23 N C 0.225 175.625 175.510 -0.183 0.000 1.184 23 N CA 0.442 53.357 53.050 -0.226 0.000 0.943 23 N CB 1.027 39.389 38.487 -0.208 0.000 1.080 23 N HN 0.588 nan 8.380 nan 0.000 0.477 24 K N 3.018 123.286 120.400 -0.220 0.000 2.209 24 K HA -0.044 4.276 4.320 -0.000 0.000 0.204 24 K C 1.353 177.877 176.600 -0.127 0.000 1.048 24 K CA 1.001 57.203 56.287 -0.143 0.000 0.940 24 K CB 0.305 32.724 32.500 -0.135 0.000 0.729 24 K HN 0.553 nan 8.250 nan 0.000 0.451 25 L N -0.337 120.791 121.223 -0.159 0.000 2.253 25 L HA -0.032 4.308 4.340 -0.000 0.000 0.205 25 L C 2.347 179.161 176.870 -0.095 0.000 1.078 25 L CA 1.055 55.823 54.840 -0.120 0.000 0.805 25 L CB -0.183 41.796 42.059 -0.133 0.000 0.963 25 L HN 0.218 nan 8.230 nan 0.000 0.459 26 T N -4.684 109.808 114.554 -0.103 0.000 3.014 26 T HA 0.265 4.615 4.350 -0.000 0.000 0.250 26 T C 1.515 176.186 174.700 -0.049 0.000 1.060 26 T CA 0.578 62.637 62.100 -0.067 0.000 1.040 26 T CB 0.855 69.686 68.868 -0.062 0.000 0.971 26 T HN 0.375 nan 8.240 nan 0.000 0.497 27 G N 1.523 110.289 108.800 -0.056 0.000 2.176 27 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.253 27 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.253 27 G C -0.115 174.774 174.900 -0.019 0.000 0.979 27 G CA 0.244 45.322 45.100 -0.036 0.000 0.641 27 G HN 0.847 nan 8.290 nan 0.000 0.530 28 E N 0.665 120.858 120.200 -0.010 0.000 2.465 28 E HA 0.332 4.682 4.350 -0.000 0.000 0.260 28 E C 0.420 177.045 176.600 0.041 0.000 0.980 28 E CA -0.240 56.175 56.400 0.024 0.000 0.927 28 E CB 0.515 30.240 29.700 0.042 0.000 0.934 28 E HN 0.179 nan 8.360 nan 0.000 0.459 29 V N 5.863 125.794 119.914 0.029 0.000 2.498 29 V HA 0.260 4.380 4.120 -0.000 0.000 0.279 29 V C 0.220 176.350 176.094 0.060 0.000 1.048 29 V CA -0.298 61.989 62.300 -0.021 0.000 0.967 29 V CB 0.912 32.662 31.823 -0.122 0.000 0.988 29 V HN 0.541 nan 8.190 nan 0.000 0.473 30 V N 2.051 121.997 119.914 0.054 0.000 3.078 30 V HA 0.994 5.114 4.120 -0.000 0.000 0.311 30 V C -0.170 176.022 176.094 0.163 0.000 1.138 30 V CA -1.069 61.319 62.300 0.147 0.000 1.007 30 V CB 1.983 33.884 31.823 0.131 0.000 1.045 30 V HN 1.010 nan 8.190 nan 0.000 0.432 31 A N 3.791 126.784 122.820 0.287 0.000 2.252 31 A HA 0.780 5.100 4.320 -0.000 0.000 0.309 31 A C -0.435 177.299 177.584 0.250 0.000 1.285 31 A CA -0.530 51.695 52.037 0.313 0.000 0.900 31 A CB 0.184 19.394 19.000 0.350 0.000 1.157 31 A HN 0.956 nan 8.150 nan 0.000 0.536 32 L N 2.990 124.324 121.223 0.185 0.000 2.257 32 L HA 0.336 4.676 4.340 -0.000 0.000 0.290 32 L C 0.478 177.519 176.870 0.285 0.000 1.044 32 L CA -0.273 54.659 54.840 0.153 0.000 0.810 32 L CB 1.239 43.347 42.059 0.081 0.000 1.193 32 L HN 0.725 nan 8.230 nan 0.000 0.425 33 K N 5.310 125.889 120.400 0.299 0.000 2.263 33 K HA 0.246 4.566 4.320 -0.000 0.000 0.272 33 K C -0.547 176.194 176.600 0.235 0.000 1.033 33 K CA -0.607 55.858 56.287 0.297 0.000 0.884 33 K CB 0.907 33.629 32.500 0.370 0.000 1.107 33 K HN 0.381 nan 8.250 nan 0.000 0.460 34 K N 6.160 126.693 120.400 0.221 0.000 2.240 34 K HA 0.263 4.583 4.320 -0.000 0.000 0.271 34 K C -0.948 175.648 176.600 -0.007 0.000 1.018 34 K CA -0.544 55.749 56.287 0.011 0.000 0.874 34 K CB 0.733 33.300 32.500 0.112 0.000 1.098 34 K HN 0.564 nan 8.250 nan 0.000 0.458 35 I N 4.719 125.222 120.570 -0.112 0.000 2.336 35 I HA 0.175 4.345 4.170 -0.000 0.000 0.292 35 I C 1.694 177.752 176.117 -0.098 0.000 0.991 35 I CA -0.150 61.125 61.300 -0.041 0.000 1.227 35 I CB 1.711 39.706 38.000 -0.009 0.000 1.366 35 I HN 0.903 nan 8.210 nan 0.000 0.466 36 R N 5.087 125.556 120.500 -0.052 0.000 2.132 36 R HA -0.130 4.210 4.340 -0.000 0.000 0.233 36 R C 1.094 177.361 176.300 -0.055 0.000 1.125 36 R CA 1.866 57.934 56.100 -0.053 0.000 0.914 36 R CB -1.064 29.214 30.300 -0.037 0.000 0.845 36 R HN 0.705 nan 8.270 nan 0.000 0.431 42 E N 0.703 120.904 120.200 0.003 0.000 2.679 42 E HA 0.387 4.737 4.350 -0.000 0.000 0.221 42 E C 1.130 177.733 176.600 0.005 0.000 0.928 42 E CA 0.806 57.209 56.400 0.005 0.000 1.296 42 E CB 1.374 31.077 29.700 0.006 0.000 1.235 42 E HN 1.278 nan 8.360 nan 0.000 0.622 43 G N 1.006 109.808 108.800 0.003 0.000 2.615 43 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 43 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 43 G C -0.204 174.698 174.900 0.003 0.000 1.339 43 G CA -0.335 44.767 45.100 0.003 0.000 0.884 43 G HN 0.030 nan 8.290 nan 0.000 0.559 44 V N 2.962 122.878 119.914 0.004 0.000 2.529 44 V HA 0.330 4.450 4.120 -0.000 0.000 0.292 44 V C -1.193 174.907 176.094 0.010 0.000 1.028 44 V CA -0.078 62.225 62.300 0.004 0.000 1.074 44 V CB 0.691 32.516 31.823 0.004 0.000 0.958 44 V HN 0.651 nan 8.190 nan 0.000 0.481 45 P HA 0.154 nan 4.420 nan 0.000 0.268 45 P C 0.896 178.209 177.300 0.021 0.000 1.205 45 P CA 0.061 63.173 63.100 0.020 0.000 0.771 45 P CB 0.628 32.346 31.700 0.030 0.000 0.858 46 S N 1.286 116.998 115.700 0.021 0.000 2.374 46 S HA -0.191 4.279 4.470 -0.000 0.000 0.227 46 S C 1.889 176.502 174.600 0.022 0.000 1.037 46 S CA 2.128 60.340 58.200 0.021 0.000 1.024 46 S CB -1.103 62.110 63.200 0.021 0.000 0.861 46 S HN 0.786 nan 8.310 nan 0.000 0.456 47 T N 0.777 115.345 114.554 0.024 0.000 2.788 47 T HA 0.031 4.381 4.350 -0.000 0.000 0.268 47 T C 1.880 176.597 174.700 0.028 0.000 1.044 47 T CA 1.167 63.280 62.100 0.022 0.000 1.139 47 T CB -0.524 68.356 68.868 0.019 0.000 0.867 47 T HN 0.354 nan 8.240 nan 0.000 0.454 48 A N 1.317 124.155 122.820 0.031 0.000 1.898 48 A HA 0.191 4.511 4.320 -0.000 0.000 0.216 48 A C 2.394 179.992 177.584 0.023 0.000 1.181 48 A CA 1.116 53.172 52.037 0.032 0.000 0.620 48 A CB -0.854 18.163 19.000 0.028 0.000 0.819 48 A HN 0.547 nan 8.150 nan 0.000 0.442 49 I N -0.822 119.759 120.570 0.019 0.000 2.163 49 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 49 I C 2.863 178.991 176.117 0.017 0.000 1.085 49 I CA 1.537 62.846 61.300 0.014 0.000 1.347 49 I CB -0.206 37.802 38.000 0.014 0.000 1.044 49 I HN 0.304 nan 8.210 nan 0.000 0.408 50 R N 0.065 120.579 120.500 0.024 0.000 2.066 50 R HA -0.199 4.141 4.340 -0.000 0.000 0.232 50 R C 2.272 178.595 176.300 0.040 0.000 1.131 50 R CA 1.622 57.741 56.100 0.031 0.000 0.955 50 R CB -0.316 30.003 30.300 0.032 0.000 0.851 50 R HN 0.387 nan 8.270 nan 0.000 0.432 51 E N 0.853 121.083 120.200 0.050 0.000 2.085 51 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 51 E C 1.856 178.478 176.600 0.037 0.000 0.994 51 E CA 1.302 57.748 56.400 0.078 0.000 0.801 51 E CB -0.022 29.741 29.700 0.106 0.000 0.743 51 E HN 0.290 nan 8.360 nan 0.000 0.453 52 I N 0.845 121.424 120.570 0.016 0.000 2.193 52 I HA -0.241 3.929 4.170 -0.000 0.000 0.240 52 I C 2.686 178.786 176.117 -0.029 0.000 1.084 52 I CA 1.308 62.596 61.300 -0.020 0.000 1.365 52 I CB -0.338 37.646 38.000 -0.026 0.000 1.064 52 I HN 0.192 nan 8.210 nan 0.000 0.410 53 S N 1.156 116.847 115.700 -0.014 0.000 2.402 53 S HA -0.059 4.411 4.470 -0.000 0.000 0.229 53 S C 1.939 176.528 174.600 -0.020 0.000 1.021 53 S CA 0.812 59.004 58.200 -0.014 0.000 0.974 53 S CB -0.714 62.484 63.200 -0.003 0.000 0.800 53 S HN 0.373 nan 8.310 nan 0.000 0.484 54 L N 0.369 121.581 121.223 -0.018 0.000 2.068 54 L HA 0.135 4.475 4.340 -0.000 0.000 0.204 54 L C 2.644 179.449 176.870 -0.109 0.000 1.076 54 L CA 0.853 55.676 54.840 -0.028 0.000 0.753 54 L CB -0.590 41.485 42.059 0.026 0.000 0.910 54 L HN 0.273 nan 8.230 nan 0.000 0.439 55 L N -0.056 121.066 121.223 -0.168 0.000 2.093 55 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 55 L C 2.682 179.463 176.870 -0.148 0.000 1.085 55 L CA 1.230 55.917 54.840 -0.254 0.000 0.755 55 L CB -0.325 41.602 42.059 -0.221 0.000 0.904 55 L HN 0.234 nan 8.230 nan 0.000 0.435 56 K N -0.020 120.322 120.400 -0.095 0.000 2.113 56 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 56 K C 1.794 178.363 176.600 -0.052 0.000 1.047 56 K CA 1.651 57.898 56.287 -0.067 0.000 0.928 56 K CB -0.114 32.357 32.500 -0.048 0.000 0.716 56 K HN 0.439 nan 8.250 nan 0.000 0.446 57 E N 0.193 120.365 120.200 -0.047 0.000 2.358 57 E HA -0.024 4.326 4.350 -0.000 0.000 0.195 57 E C 0.107 176.691 176.600 -0.027 0.000 1.010 57 E CA 0.281 56.666 56.400 -0.025 0.000 0.856 57 E CB 0.204 29.898 29.700 -0.009 0.000 0.795 57 E HN 0.210 nan 8.360 nan 0.000 0.504 58 L N 2.366 123.557 121.223 -0.054 0.000 2.417 58 L HA 0.247 4.587 4.340 -0.000 0.000 0.258 58 L C -0.287 176.523 176.870 -0.099 0.000 1.088 58 L CA -0.631 54.200 54.840 -0.015 0.000 0.975 58 L CB 0.074 42.081 42.059 -0.086 0.000 1.341 58 L HN -0.073 nan 8.230 nan 0.000 0.431 59 N N 2.350 120.991 118.700 -0.099 0.000 2.462 59 N HA 0.231 4.971 4.740 -0.000 0.000 0.242 59 N C -0.961 174.304 175.510 -0.408 0.000 1.010 59 N CA -0.032 52.910 53.050 -0.180 0.000 0.939 59 N CB 0.469 38.897 38.487 -0.099 0.000 1.127 59 N HN 0.376 nan 8.380 nan 0.000 0.509 60 H N 3.658 122.407 119.070 -0.536 0.000 3.038 60 H HA 0.284 4.840 4.556 -0.000 0.000 0.362 60 H C -2.336 172.789 175.328 -0.339 0.000 1.167 60 H CA -1.410 54.242 56.048 -0.660 0.000 1.197 60 H CB 2.449 31.547 29.762 -1.107 0.000 1.840 60 H HN 0.394 nan 8.280 nan 0.000 0.540 61 P HA -0.042 nan 4.420 nan 0.000 0.228 61 P C -0.093 177.201 177.300 -0.011 0.000 1.151 61 P CA 0.971 63.954 63.100 -0.195 0.000 0.770 61 P CB 0.304 31.848 31.700 -0.259 0.000 0.786 62 N N -0.639 118.198 118.700 0.230 0.000 2.275 62 N HA 0.277 5.017 4.740 -0.000 0.000 0.236 62 N C -0.165 175.365 175.510 0.034 0.000 1.154 62 N CA -0.147 52.967 53.050 0.107 0.000 0.866 62 N CB 0.375 38.913 38.487 0.084 0.000 1.093 62 N HN 0.125 nan 8.380 nan 0.000 0.515 63 I N 0.653 121.244 120.570 0.035 0.000 2.569 63 I HA 0.265 4.435 4.170 -0.000 0.000 0.290 63 I C -0.302 175.826 176.117 0.018 0.000 1.088 63 I CA -1.151 60.175 61.300 0.043 0.000 1.047 63 I CB 2.437 40.430 38.000 -0.012 0.000 1.237 63 I HN -0.252 nan 8.210 nan 0.000 0.421 64 V N 5.921 125.870 119.914 0.058 0.000 2.585 64 V HA 0.035 4.155 4.120 -0.000 0.000 0.296 64 V C 0.512 176.650 176.094 0.074 0.000 1.035 64 V CA -0.200 62.129 62.300 0.048 0.000 1.084 64 V CB 0.333 32.172 31.823 0.026 0.000 0.953 64 V HN 0.626 nan 8.190 nan 0.000 0.483 65 K N 4.014 124.461 120.400 0.079 0.000 2.322 65 K HA 0.315 4.635 4.320 -0.000 0.000 0.283 65 K C -0.509 176.164 176.600 0.122 0.000 1.042 65 K CA -0.667 55.654 56.287 0.057 0.000 0.958 65 K CB 0.881 33.394 32.500 0.022 0.000 0.984 65 K HN 0.381 nan 8.250 nan 0.000 0.473 66 L N 5.387 126.622 121.223 0.020 0.000 2.283 66 L HA 0.096 4.436 4.340 -0.000 0.000 0.287 66 L C 0.467 177.260 176.870 -0.128 0.000 1.073 66 L CA 0.459 55.211 54.840 -0.148 0.000 0.822 66 L CB 0.272 42.216 42.059 -0.191 0.000 1.186 66 L HN 0.722 nan 8.230 nan 0.000 0.436 67 L N 2.926 124.070 121.223 -0.133 0.000 2.209 67 L HA 0.220 4.560 4.340 -0.000 0.000 0.207 67 L C 0.166 176.998 176.870 -0.063 0.000 1.094 67 L CA 0.502 55.306 54.840 -0.059 0.000 0.790 67 L CB -0.039 42.018 42.059 -0.003 0.000 0.932 67 L HN 0.646 nan 8.230 nan 0.000 0.447 68 D N -2.242 118.086 120.400 -0.120 0.000 2.694 68 D HA 0.352 4.992 4.640 -0.000 0.000 0.260 68 D C -1.566 174.658 176.300 -0.126 0.000 1.250 68 D CA -0.196 53.756 54.000 -0.080 0.000 0.763 68 D CB 2.514 43.312 40.800 -0.003 0.000 1.311 68 D HN -0.368 nan 8.370 nan 0.000 0.420 69 V N 2.271 122.143 119.914 -0.069 0.000 2.524 69 V HA 0.505 4.625 4.120 -0.000 0.000 0.297 69 V C -0.235 175.861 176.094 0.004 0.000 1.035 69 V CA -0.555 61.712 62.300 -0.054 0.000 0.867 69 V CB 1.550 33.339 31.823 -0.056 0.000 1.004 69 V HN 0.424 nan 8.190 nan 0.000 0.426 70 I N 3.687 124.286 120.570 0.048 0.000 2.330 70 I HA 0.559 4.729 4.170 -0.000 0.000 0.289 70 I C 0.579 176.771 176.117 0.124 0.000 1.001 70 I CA -0.117 61.239 61.300 0.093 0.000 1.193 70 I CB 1.184 39.248 38.000 0.108 0.000 1.345 70 I HN 0.892 nan 8.210 nan 0.000 0.461 71 H N 3.632 122.750 119.070 0.079 0.000 2.632 71 H HA 0.542 5.098 4.556 -0.000 0.000 0.258 71 H C 0.487 175.852 175.328 0.062 0.000 1.278 71 H CA -0.503 55.580 56.048 0.059 0.000 1.352 71 H CB 0.069 29.849 29.762 0.029 0.000 1.418 71 H HN 0.670 nan 8.280 nan 0.000 0.513 72 T N -1.733 112.873 114.554 0.087 0.000 2.715 72 T HA 0.032 4.382 4.350 -0.000 0.000 0.320 72 T C 1.194 175.919 174.700 0.041 0.000 1.046 72 T CA 0.282 62.425 62.100 0.071 0.000 0.983 72 T CB 0.766 69.696 68.868 0.103 0.000 1.183 72 T HN 0.677 nan 8.240 nan 0.000 0.522 73 E N 0.723 120.944 120.200 0.034 0.000 2.107 73 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 73 E C 1.314 177.922 176.600 0.013 0.000 0.982 73 E CA 1.317 57.730 56.400 0.021 0.000 0.809 73 E CB -0.075 29.636 29.700 0.019 0.000 0.756 73 E HN 0.800 nan 8.360 nan 0.000 0.459 74 N N -0.642 118.067 118.700 0.015 0.000 2.171 74 N HA 0.123 4.863 4.740 -0.000 0.000 0.212 74 N C -0.582 174.917 175.510 -0.019 0.000 1.184 74 N CA -0.132 52.919 53.050 0.002 0.000 0.888 74 N CB 0.669 39.161 38.487 0.008 0.000 1.038 74 N HN -0.139 nan 8.380 nan 0.000 0.517 75 K N 0.023 120.410 120.400 -0.023 0.000 2.435 75 K HA 0.496 4.816 4.320 -0.000 0.000 0.251 75 K C -1.917 174.599 176.600 -0.140 0.000 0.954 75 K CA -0.920 55.294 56.287 -0.121 0.000 0.820 75 K CB 2.551 34.959 32.500 -0.154 0.000 1.292 75 K HN -0.035 nan 8.250 nan 0.000 0.436 76 L N 2.716 123.779 121.223 -0.266 0.000 2.372 76 L HA 0.449 4.789 4.340 -0.000 0.000 0.274 76 L C -1.922 174.787 176.870 -0.268 0.000 0.988 76 L CA -0.305 54.436 54.840 -0.165 0.000 0.833 76 L CB 0.852 42.865 42.059 -0.077 0.000 1.236 76 L HN 0.505 nan 8.230 nan 0.000 0.410 77 Y N 5.223 125.512 120.300 -0.019 0.000 2.352 77 Y HA 0.637 5.187 4.550 -0.000 0.000 0.339 77 Y C -0.638 175.200 175.900 -0.102 0.000 0.992 77 Y CA -0.737 57.336 58.100 -0.045 0.000 1.100 77 Y CB 1.721 40.132 38.460 -0.082 0.000 1.192 77 Y HN 0.367 nan 8.280 nan 0.000 0.458 78 L N 4.192 125.428 121.223 0.023 0.000 2.280 78 L HA 0.488 4.828 4.340 -0.000 0.000 0.287 78 L C -0.682 175.981 176.870 -0.344 0.000 1.023 78 L CA -0.530 54.180 54.840 -0.216 0.000 0.819 78 L CB 1.391 43.308 42.059 -0.238 0.000 1.212 78 L HN 0.372 nan 8.230 nan 0.000 0.420 79 V N 4.417 124.075 119.914 -0.426 0.000 2.383 79 V HA 0.449 4.569 4.120 -0.000 0.000 0.275 79 V C -0.240 175.600 176.094 -0.423 0.000 1.036 79 V CA -0.414 61.683 62.300 -0.337 0.000 0.889 79 V CB 0.588 32.260 31.823 -0.252 0.000 0.985 79 V HN 0.373 nan 8.190 nan 0.000 0.459 80 F N 2.113 122.062 119.950 -0.003 0.000 2.538 80 F HA 0.498 5.024 4.527 -0.000 0.000 0.325 80 F C 0.723 176.551 175.800 0.046 0.000 1.066 80 F CA -1.146 56.863 58.000 0.015 0.000 0.946 80 F CB 1.333 40.341 39.000 0.015 0.000 1.199 80 F HN 0.641 nan 8.300 nan 0.000 0.473 81 E N 0.896 121.241 120.200 0.240 0.000 2.436 81 E HA 0.063 4.413 4.350 -0.000 0.000 0.262 81 E C -1.278 175.438 176.600 0.193 0.000 1.063 81 E CA -0.242 56.262 56.400 0.174 0.000 0.944 81 E CB 0.645 30.406 29.700 0.101 0.000 0.950 81 E HN 0.459 nan 8.360 nan 0.000 0.444 82 F N 2.718 122.675 119.950 0.011 0.000 2.410 82 F HA 0.409 4.936 4.527 -0.000 0.000 0.349 82 F C -1.210 174.518 175.800 -0.120 0.000 1.117 82 F CA -0.795 57.179 58.000 -0.044 0.000 1.104 82 F CB 0.638 39.604 39.000 -0.057 0.000 1.122 82 F HN 0.400 nan 8.300 nan 0.000 0.483 83 L N 5.097 125.799 121.223 -0.868 0.000 2.304 83 L HA 0.376 4.716 4.340 -0.000 0.000 0.268 83 L C 0.617 176.877 176.870 -1.017 0.000 1.010 83 L CA -0.457 53.956 54.840 -0.713 0.000 0.813 83 L CB 1.539 43.391 42.059 -0.345 0.000 1.315 83 L HN 0.636 nan 8.230 nan 0.000 0.445 84 H N -1.008 117.811 119.070 -0.418 0.000 2.448 84 H HA 0.091 4.647 4.556 -0.000 0.000 0.292 84 H C -0.167 175.039 175.328 -0.203 0.000 1.035 84 H CA 0.855 56.754 56.048 -0.249 0.000 1.349 84 H CB 0.318 30.021 29.762 -0.098 0.000 1.425 84 H HN 0.520 nan 8.280 nan 0.000 0.539 85 Q N 0.019 119.753 119.800 -0.111 0.000 2.907 85 Q HA 0.168 4.508 4.340 -0.000 0.000 0.310 85 Q C -1.772 174.162 176.000 -0.111 0.000 0.861 85 Q CA -1.004 54.746 55.803 -0.088 0.000 0.769 85 Q CB 1.391 30.128 28.738 -0.001 0.000 1.465 85 Q HN 0.183 nan 8.270 nan 0.000 0.449 86 D N -0.093 120.266 120.400 -0.068 0.000 2.332 86 D HA 0.295 4.935 4.640 -0.000 0.000 0.252 86 D C 0.630 176.928 176.300 -0.004 0.000 1.050 86 D CA -0.841 53.116 54.000 -0.072 0.000 0.970 86 D CB 1.156 41.914 40.800 -0.070 0.000 1.141 86 D HN 0.475 nan 8.370 nan 0.000 0.485 87 L N 0.529 121.738 121.223 -0.022 0.000 2.131 87 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 87 L C 1.993 178.942 176.870 0.132 0.000 1.092 87 L CA 1.818 56.705 54.840 0.078 0.000 0.759 87 L CB -0.864 41.194 42.059 -0.001 0.000 0.903 87 L HN 0.602 nan 8.230 nan 0.000 0.435 88 K N 0.151 120.588 120.400 0.061 0.000 2.032 88 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 88 K C 2.240 178.891 176.600 0.085 0.000 1.048 88 K CA 1.850 58.178 56.287 0.068 0.000 0.927 88 K CB -0.361 32.161 32.500 0.037 0.000 0.712 88 K HN 0.256 nan 8.250 nan 0.000 0.441 89 K N -0.984 119.468 120.400 0.087 0.000 2.148 89 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 89 K C 2.033 178.727 176.600 0.157 0.000 1.050 89 K CA 1.246 57.591 56.287 0.097 0.000 0.942 89 K CB -0.243 32.304 32.500 0.079 0.000 0.724 89 K HN 0.189 nan 8.250 nan 0.000 0.446 90 F N 1.487 121.453 119.950 0.026 0.000 2.113 90 F HA -0.108 4.419 4.527 -0.000 0.000 0.297 90 F C 1.993 177.832 175.800 0.065 0.000 1.103 90 F CA 1.385 59.414 58.000 0.049 0.000 1.248 90 F CB -0.258 38.783 39.000 0.069 0.000 0.999 90 F HN -0.060 nan 8.300 nan 0.000 0.475 91 M N -0.010 119.578 119.600 -0.020 0.000 2.149 91 M HA -0.223 4.257 4.480 -0.000 0.000 0.261 91 M C 1.656 177.897 176.300 -0.098 0.000 1.064 91 M CA 1.818 57.051 55.300 -0.111 0.000 1.102 91 M CB -0.526 32.087 32.600 0.021 0.000 1.369 91 M HN 0.028 nan 8.290 nan 0.000 0.408 92 D N 0.532 120.915 120.400 -0.028 0.000 2.097 92 D HA -0.065 4.575 4.640 -0.000 0.000 0.197 92 D C 2.030 178.310 176.300 -0.034 0.000 0.984 92 D CA 1.619 55.611 54.000 -0.012 0.000 0.826 92 D CB -0.342 40.472 40.800 0.023 0.000 0.973 92 D HN 0.323 nan 8.370 nan 0.000 0.460 93 A N 0.325 123.125 122.820 -0.034 0.000 2.024 93 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 93 A C 2.147 179.679 177.584 -0.087 0.000 1.164 93 A CA 1.531 53.553 52.037 -0.025 0.000 0.643 93 A CB -0.289 18.734 19.000 0.038 0.000 0.806 93 A HN 0.157 nan 8.150 nan 0.000 0.451 94 S N -0.658 114.917 115.700 -0.208 0.000 2.575 94 S HA 0.366 4.836 4.470 -0.000 0.000 0.215 94 S C 1.874 176.393 174.600 -0.134 0.000 0.966 94 S CA 0.377 58.436 58.200 -0.236 0.000 0.911 94 S CB 0.077 62.994 63.200 -0.471 0.000 0.780 94 S HN 0.749 nan 8.310 nan 0.000 0.514 95 A N 1.632 124.398 122.820 -0.090 0.000 1.948 95 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 95 A C 2.018 179.573 177.584 -0.048 0.000 1.177 95 A CA 1.447 53.449 52.037 -0.059 0.000 0.636 95 A CB -0.492 18.487 19.000 -0.035 0.000 0.815 95 A HN 0.472 nan 8.150 nan 0.000 0.449 96 L N -1.466 119.732 121.223 -0.041 0.000 2.084 96 L HA 0.025 4.365 4.340 -0.000 0.000 0.202 96 L C 2.568 179.417 176.870 -0.036 0.000 1.074 96 L CA 2.704 57.525 54.840 -0.032 0.000 0.757 96 L CB -0.862 41.185 42.059 -0.021 0.000 0.918 96 L HN 0.347 nan 8.230 nan 0.000 0.444 97 T N -0.828 113.701 114.554 -0.041 0.000 2.942 97 T HA 0.292 4.642 4.350 -0.000 0.000 0.265 97 T C 0.873 175.545 174.700 -0.047 0.000 1.062 97 T CA 0.854 62.930 62.100 -0.040 0.000 1.139 97 T CB -0.663 68.184 68.868 -0.034 0.000 0.883 97 T HN 0.814 nan 8.240 nan 0.000 0.468 98 G N 0.601 109.361 108.800 -0.067 0.000 2.716 98 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.686 98 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.686 98 G C -0.607 174.246 174.900 -0.079 0.000 1.337 98 G CA -0.459 44.600 45.100 -0.068 0.000 0.829 98 G HN 0.583 nan 8.290 nan 0.000 0.599 99 I N 2.682 123.208 120.570 -0.073 0.000 2.352 99 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 99 I C -1.574 174.555 176.117 0.020 0.000 1.036 99 I CA -1.774 59.511 61.300 -0.024 0.000 1.336 99 I CB 1.174 39.194 38.000 0.034 0.000 1.407 99 I HN 0.248 nan 8.210 nan 0.000 0.497 100 P HA 0.047 nan 4.420 nan 0.000 0.266 100 P C 0.695 178.010 177.300 0.025 0.000 1.195 100 P CA -0.085 63.024 63.100 0.016 0.000 0.768 100 P CB 0.616 32.321 31.700 0.009 0.000 0.838 101 L N 4.523 125.766 121.223 0.034 0.000 2.042 101 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 101 L C -0.606 176.286 176.870 0.038 0.000 1.076 101 L CA 1.827 56.708 54.840 0.068 0.000 0.749 101 L CB -1.986 40.120 42.059 0.078 0.000 0.893 101 L HN 0.424 nan 8.230 nan 0.000 0.432 102 P HA -0.190 nan 4.420 nan 0.000 0.218 102 P C 1.744 179.005 177.300 -0.065 0.000 1.148 102 P CA 1.087 64.156 63.100 -0.052 0.000 0.822 102 P CB 0.086 31.752 31.700 -0.057 0.000 0.784 103 L N -0.959 120.214 121.223 -0.084 0.000 2.109 103 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 103 L C 2.131 178.863 176.870 -0.231 0.000 1.086 103 L CA 1.422 56.128 54.840 -0.223 0.000 0.760 103 L CB -1.062 40.855 42.059 -0.237 0.000 0.910 103 L HN -0.144 nan 8.230 nan 0.000 0.437 104 I N -0.357 120.209 120.570 -0.006 0.000 2.163 104 I HA -0.363 3.807 4.170 -0.000 0.000 0.243 104 I C 2.556 178.800 176.117 0.212 0.000 1.085 104 I CA 1.725 63.125 61.300 0.167 0.000 1.347 104 I CB -0.427 37.732 38.000 0.266 0.000 1.044 104 I HN 0.299 nan 8.210 nan 0.000 0.408 105 K N 0.473 120.974 120.400 0.169 0.000 2.026 105 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 105 K C 2.391 179.142 176.600 0.251 0.000 1.048 105 K CA 1.785 58.187 56.287 0.192 0.000 0.929 105 K CB -0.118 32.320 32.500 -0.102 0.000 0.713 105 K HN 0.142 nan 8.250 nan 0.000 0.439 106 S N -0.456 115.308 115.700 0.106 0.000 2.356 106 S HA -0.165 4.305 4.470 -0.000 0.000 0.223 106 S C 1.930 176.700 174.600 0.283 0.000 1.032 106 S CA 1.058 59.338 58.200 0.132 0.000 1.005 106 S CB -0.375 62.826 63.200 0.001 0.000 0.867 106 S HN 0.374 nan 8.310 nan 0.000 0.449 107 Y N 1.131 121.506 120.300 0.125 0.000 2.145 107 Y HA -0.014 4.536 4.550 -0.000 0.000 0.286 107 Y C 2.349 178.295 175.900 0.076 0.000 1.145 107 Y CA 0.670 58.822 58.100 0.087 0.000 1.148 107 Y CB -1.361 37.155 38.460 0.093 0.000 0.981 107 Y HN 0.294 nan 8.280 nan 0.000 0.507 108 L N -0.662 120.729 121.223 0.281 0.000 2.012 108 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 108 L C 2.343 179.277 176.870 0.107 0.000 1.073 108 L CA 1.542 56.479 54.840 0.162 0.000 0.748 108 L CB -1.156 40.955 42.059 0.086 0.000 0.891 108 L HN 0.180 nan 8.230 nan 0.000 0.431 109 F N -0.133 119.771 119.950 -0.077 0.000 2.095 109 F HA -0.326 4.201 4.527 -0.000 0.000 0.298 109 F C 2.487 178.140 175.800 -0.244 0.000 1.104 109 F CA 2.023 59.730 58.000 -0.488 0.000 1.232 109 F CB -0.057 38.673 39.000 -0.450 0.000 0.987 109 F HN 0.214 nan 8.300 nan 0.000 0.475 110 Q N 0.188 119.954 119.800 -0.057 0.000 2.123 110 Q HA -0.158 4.182 4.340 -0.000 0.000 0.199 110 Q C 2.308 178.223 176.000 -0.142 0.000 0.966 110 Q CA 1.614 57.353 55.803 -0.105 0.000 0.845 110 Q CB -0.227 28.537 28.738 0.043 0.000 0.907 110 Q HN 0.493 nan 8.270 nan 0.000 0.439 111 L N 0.331 121.493 121.223 -0.102 0.000 2.042 111 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 111 L C 2.262 179.031 176.870 -0.168 0.000 1.076 111 L CA 1.100 55.864 54.840 -0.127 0.000 0.749 111 L CB -0.434 41.571 42.059 -0.091 0.000 0.893 111 L HN 0.257 nan 8.230 nan 0.000 0.432 112 L N -0.977 120.129 121.223 -0.195 0.000 2.141 112 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 112 L C 2.704 179.425 176.870 -0.248 0.000 1.094 112 L CA 1.127 55.844 54.840 -0.205 0.000 0.763 112 L CB -0.447 41.489 42.059 -0.205 0.000 0.908 112 L HN 0.322 nan 8.230 nan 0.000 0.437 113 Q N -0.356 119.244 119.800 -0.334 0.000 2.046 113 Q HA -0.146 4.194 4.340 -0.000 0.000 0.200 113 Q C 2.359 178.160 176.000 -0.332 0.000 0.975 113 Q CA 1.481 57.120 55.803 -0.275 0.000 0.836 113 Q CB -0.435 28.150 28.738 -0.255 0.000 0.896 113 Q HN 0.610 nan 8.270 nan 0.000 0.428 114 G N 0.975 109.562 108.800 -0.355 0.000 2.418 114 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 114 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 114 G C 1.361 176.127 174.900 -0.224 0.000 1.158 114 G CA 0.578 45.428 45.100 -0.417 0.000 0.771 114 G HN 0.208 nan 8.290 nan 0.000 0.545 115 L N 1.064 122.162 121.223 -0.208 0.000 2.109 115 L HA 0.303 4.643 4.340 -0.000 0.000 0.207 115 L C 3.054 179.757 176.870 -0.277 0.000 1.086 115 L CA 1.809 56.488 54.840 -0.269 0.000 0.760 115 L CB -0.553 41.329 42.059 -0.295 0.000 0.910 115 L HN 0.221 nan 8.230 nan 0.000 0.437 116 A N -1.217 121.521 122.820 -0.137 0.000 1.933 116 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 116 A C 2.246 179.868 177.584 0.063 0.000 1.175 116 A CA 1.693 53.721 52.037 -0.015 0.000 0.628 116 A CB -1.047 17.949 19.000 -0.006 0.000 0.814 116 A HN 0.483 nan 8.150 nan 0.000 0.444 117 F N 0.251 120.143 119.950 -0.096 0.000 2.102 117 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 117 F C 2.590 178.490 175.800 0.167 0.000 1.105 117 F CA 1.800 59.813 58.000 0.023 0.000 1.239 117 F CB -0.506 38.347 39.000 -0.245 0.000 0.991 117 F HN 0.316 nan 8.300 nan 0.000 0.474 118 C N -0.078 119.376 119.300 0.256 0.000 2.388 118 C HA -0.264 4.196 4.460 -0.000 0.000 0.277 118 C C 2.683 177.871 174.990 0.331 0.000 1.210 118 C CA 1.776 60.962 59.018 0.280 0.000 1.743 118 C CB -1.745 26.148 27.740 0.254 0.000 2.047 118 C HN 0.537 nan 8.230 nan 0.000 0.458 119 H N 0.596 119.804 119.070 0.230 0.000 2.387 119 H HA -0.125 4.431 4.556 -0.000 0.000 0.299 119 H C 2.346 177.778 175.328 0.175 0.000 1.090 119 H CA 1.517 57.742 56.048 0.293 0.000 1.332 119 H CB -0.066 29.830 29.762 0.225 0.000 1.386 119 H HN 0.606 nan 8.280 nan 0.000 0.516 120 S N -0.116 115.667 115.700 0.139 0.000 2.562 120 S HA -0.067 4.403 4.470 -0.000 0.000 0.221 120 S C 0.733 175.103 174.600 -0.385 0.000 0.975 120 S CA 0.368 58.504 58.200 -0.107 0.000 0.918 120 S CB -0.138 62.963 63.200 -0.165 0.000 0.772 120 S HN 0.478 nan 8.310 nan 0.000 0.531 121 H N 1.744 120.710 119.070 -0.174 0.000 2.488 121 H HA 0.361 4.917 4.556 -0.000 0.000 0.294 121 H C 0.502 175.722 175.328 -0.180 0.000 1.088 121 H CA -0.079 55.849 56.048 -0.198 0.000 1.086 121 H CB 0.187 29.809 29.762 -0.232 0.000 1.569 121 H HN 0.419 nan 8.280 nan 0.000 0.548 122 R N -1.756 118.599 120.500 -0.243 0.000 3.627 122 R HA -0.158 4.182 4.340 -0.000 0.000 0.281 122 R C -1.538 174.553 176.300 -0.348 0.000 1.140 122 R CA 0.617 56.246 56.100 -0.785 0.000 0.761 122 R CB -3.328 26.495 30.300 -0.796 0.000 1.181 122 R HN 0.137 nan 8.270 nan 0.000 0.472 123 V N 1.207 121.237 119.914 0.193 0.000 2.417 123 V HA 0.463 4.583 4.120 -0.000 0.000 0.291 123 V C 0.758 177.228 176.094 0.627 0.000 1.024 123 V CA -0.847 61.683 62.300 0.383 0.000 0.861 123 V CB 1.704 33.714 31.823 0.312 0.000 0.985 123 V HN 0.284 nan 8.190 nan 0.000 0.436 124 L N 4.175 125.713 121.223 0.525 0.000 2.292 124 L HA 0.434 4.774 4.340 -0.000 0.000 0.284 124 L C 1.419 178.426 176.870 0.228 0.000 1.065 124 L CA -0.542 54.506 54.840 0.346 0.000 0.806 124 L CB 1.060 43.185 42.059 0.110 0.000 1.175 124 L HN 0.748 nan 8.230 nan 0.000 0.431 125 H N 4.298 123.433 119.070 0.108 0.000 2.294 125 H HA 0.020 4.576 4.556 -0.000 0.000 0.306 125 H C 0.937 176.193 175.328 -0.121 0.000 1.065 125 H CA 1.653 57.631 56.048 -0.117 0.000 1.343 125 H CB 0.548 30.147 29.762 -0.271 0.000 1.396 125 H HN 0.627 nan 8.280 nan 0.000 0.506 126 R N -0.869 119.720 120.500 0.149 0.000 3.603 126 R HA -0.166 4.174 4.340 -0.000 0.000 0.479 126 R C -0.391 175.984 176.300 0.125 0.000 0.745 126 R CA 1.269 57.408 56.100 0.066 0.000 1.476 126 R CB -1.536 28.680 30.300 -0.140 0.000 2.147 126 R HN 0.337 nan 8.270 nan 0.000 0.447 127 D N 0.618 121.174 120.400 0.260 0.000 2.908 127 D HA 0.258 4.898 4.640 -0.000 0.000 0.361 127 D C -0.604 175.756 176.300 0.099 0.000 1.416 127 D CA -0.139 53.958 54.000 0.162 0.000 0.796 127 D CB 0.300 41.131 40.800 0.052 0.000 1.185 127 D HN 0.103 nan 8.370 nan 0.000 0.451 128 L N 2.057 123.264 121.223 -0.027 0.000 2.385 128 L HA 0.282 4.622 4.340 -0.000 0.000 0.281 128 L C 0.399 177.108 176.870 -0.269 0.000 1.106 128 L CA 0.233 54.913 54.840 -0.267 0.000 0.856 128 L CB 0.121 42.008 42.059 -0.286 0.000 1.186 128 L HN 0.041 nan 8.230 nan 0.000 0.453 129 K N 2.354 122.541 120.400 -0.356 0.000 2.551 129 K HA 0.487 4.807 4.320 -0.000 0.000 0.269 129 K C -2.703 173.667 176.600 -0.384 0.000 0.949 129 K CA -1.737 54.197 56.287 -0.587 0.000 0.849 129 K CB 1.552 33.802 32.500 -0.417 0.000 1.411 129 K HN -0.155 nan 8.250 nan 0.000 0.432 130 P HA -0.319 nan 4.420 nan 0.000 0.218 130 P C 0.828 178.058 177.300 -0.117 0.000 1.152 130 P CA 1.742 64.747 63.100 -0.159 0.000 0.857 130 P CB 0.073 31.747 31.700 -0.044 0.000 0.787 131 Q N -2.177 117.559 119.800 -0.106 0.000 2.444 131 Q HA 0.023 4.363 4.340 -0.000 0.000 0.206 131 Q C 0.953 176.886 176.000 -0.112 0.000 0.948 131 Q CA 0.683 56.436 55.803 -0.083 0.000 0.946 131 Q CB -0.524 28.182 28.738 -0.053 0.000 1.027 131 Q HN 0.189 nan 8.270 nan 0.000 0.513 132 N N 0.381 118.995 118.700 -0.144 0.000 2.236 132 N HA 0.229 4.969 4.740 -0.000 0.000 0.196 132 N C -0.663 174.738 175.510 -0.180 0.000 1.114 132 N CA 0.194 53.153 53.050 -0.152 0.000 0.859 132 N CB 0.657 39.062 38.487 -0.136 0.000 0.982 132 N HN 0.234 nan 8.380 nan 0.000 0.493 133 L N 1.339 122.450 121.223 -0.187 0.000 2.287 133 L HA 0.490 4.830 4.340 -0.000 0.000 0.287 133 L C -0.413 176.340 176.870 -0.196 0.000 1.022 133 L CA -0.481 54.237 54.840 -0.202 0.000 0.814 133 L CB 1.671 43.599 42.059 -0.219 0.000 1.217 133 L HN -0.260 nan 8.230 nan 0.000 0.420 134 L N 5.123 126.225 121.223 -0.201 0.000 2.334 134 L HA 0.666 5.006 4.340 -0.000 0.000 0.276 134 L C -0.262 176.469 176.870 -0.231 0.000 1.014 134 L CA -0.740 53.976 54.840 -0.207 0.000 0.815 134 L CB 2.103 44.040 42.059 -0.204 0.000 1.268 134 L HN 0.567 nan 8.230 nan 0.000 0.428 135 I N -0.419 120.015 120.570 -0.227 0.000 2.689 135 I HA 0.622 4.792 4.170 -0.000 0.000 0.299 135 I C -0.963 175.090 176.117 -0.106 0.000 1.059 135 I CA -0.743 60.421 61.300 -0.228 0.000 1.055 135 I CB 2.125 39.917 38.000 -0.347 0.000 1.243 135 I HN 0.589 nan 8.210 nan 0.000 0.425 136 N N 1.253 119.927 118.700 -0.044 0.000 2.592 136 N HA 0.360 5.100 4.740 -0.000 0.000 0.292 136 N C 0.637 176.073 175.510 -0.125 0.000 1.260 136 N CA -0.157 52.934 53.050 0.069 0.000 0.910 136 N CB 0.643 39.240 38.487 0.183 0.000 1.257 136 N HN 0.749 nan 8.380 nan 0.000 0.569 137 T N -3.447 110.928 114.554 -0.300 0.000 3.055 137 T HA 0.011 4.361 4.350 -0.000 0.000 0.265 137 T C 0.895 175.525 174.700 -0.116 0.000 1.111 137 T CA 0.814 62.762 62.100 -0.254 0.000 1.118 137 T CB -0.414 68.246 68.868 -0.346 0.000 0.909 137 T HN 0.572 nan 8.240 nan 0.000 0.501 138 E N 1.336 121.496 120.200 -0.068 0.000 2.150 138 E HA 0.168 4.518 4.350 -0.000 0.000 0.193 138 E C 1.657 178.256 176.600 -0.002 0.000 0.985 138 E CA 0.614 57.000 56.400 -0.022 0.000 0.814 138 E CB -0.244 29.457 29.700 0.001 0.000 0.752 138 E HN 0.733 nan 8.360 nan 0.000 0.466 139 G N 0.462 109.273 108.800 0.018 0.000 2.164 139 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.154 139 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.154 139 G C 0.065 175.062 174.900 0.162 0.000 1.014 139 G CA -0.143 45.008 45.100 0.083 0.000 0.683 139 G HN 0.422 nan 8.290 nan 0.000 0.500 140 A N -0.005 122.863 122.820 0.080 0.000 2.327 140 A HA 0.839 5.159 4.320 -0.000 0.000 0.283 140 A C -0.061 177.498 177.584 -0.043 0.000 1.127 140 A CA -0.092 51.971 52.037 0.043 0.000 0.810 140 A CB 0.933 19.937 19.000 0.007 0.000 1.066 140 A HN 1.250 nan 8.150 nan 0.000 0.492 141 I N 0.926 121.440 120.570 -0.094 0.000 2.608 141 I HA 0.544 4.714 4.170 -0.000 0.000 0.295 141 I C -0.835 175.194 176.117 -0.148 0.000 1.049 141 I CA -0.587 60.561 61.300 -0.253 0.000 1.063 141 I CB 1.754 39.445 38.000 -0.515 0.000 1.248 141 I HN 0.696 nan 8.210 nan 0.000 0.424 142 K N 7.412 127.720 120.400 -0.152 0.000 2.464 142 K HA 0.515 4.835 4.320 -0.000 0.000 0.253 142 K C -1.436 175.109 176.600 -0.092 0.000 0.933 142 K CA -0.803 55.430 56.287 -0.089 0.000 0.801 142 K CB 2.439 34.905 32.500 -0.057 0.000 1.271 142 K HN 0.491 nan 8.250 nan 0.000 0.430 143 L N 2.062 123.259 121.223 -0.043 0.000 2.416 143 L HA 0.445 4.785 4.340 -0.000 0.000 0.272 143 L C 0.305 177.247 176.870 0.120 0.000 1.161 143 L CA -0.090 54.722 54.840 -0.046 0.000 0.845 143 L CB 0.559 42.602 42.059 -0.026 0.000 1.119 143 L HN 0.768 nan 8.230 nan 0.000 0.464 144 A N 1.575 124.417 122.820 0.035 0.000 2.524 144 A HA 0.556 4.876 4.320 -0.000 0.000 0.286 144 A C -0.562 177.062 177.584 0.067 0.000 1.203 144 A CA -0.418 51.672 52.037 0.087 0.000 0.736 144 A CB 1.206 20.143 19.000 -0.104 0.000 1.322 144 A HN 0.731 nan 8.150 nan 0.000 0.424 145 D N -1.416 118.979 120.400 -0.009 0.000 3.082 145 D HA -0.146 4.494 4.640 -0.000 0.000 0.234 145 D C -0.802 175.385 176.300 -0.188 0.000 1.159 145 D CA 0.621 54.565 54.000 -0.093 0.000 0.875 145 D CB -1.137 39.577 40.800 -0.144 0.000 0.946 145 D HN 0.414 nan 8.370 nan 0.000 0.411 146 F N 0.108 119.942 119.950 -0.193 0.000 2.757 146 F HA 0.334 4.861 4.527 -0.000 0.000 0.292 146 F C 2.212 177.897 175.800 -0.191 0.000 1.204 146 F CA 0.259 58.093 58.000 -0.276 0.000 1.417 146 F CB 0.271 39.192 39.000 -0.132 0.000 1.001 146 F HN 0.318 nan 8.300 nan 0.000 0.508 147 G N -0.165 108.588 108.800 -0.078 0.000 2.443 147 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.219 147 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.219 147 G C 1.338 176.195 174.900 -0.073 0.000 1.131 147 G CA 0.466 45.527 45.100 -0.064 0.000 0.775 147 G HN 0.429 nan 8.290 nan 0.000 0.547 148 L N 0.557 121.696 121.223 -0.139 0.000 2.857 148 L HA 0.429 4.769 4.340 -0.000 0.000 0.249 148 L C 1.304 178.083 176.870 -0.151 0.000 1.172 148 L CA -0.618 54.146 54.840 -0.126 0.000 0.980 148 L CB 0.337 42.323 42.059 -0.121 0.000 1.299 148 L HN 0.168 nan 8.230 nan 0.000 0.535 149 A N 0.958 123.697 122.820 -0.135 0.000 2.386 149 A HA 0.573 4.893 4.320 -0.000 0.000 0.248 149 A C 0.067 177.663 177.584 0.020 0.000 1.082 149 A CA 0.088 52.094 52.037 -0.051 0.000 0.789 149 A CB 0.362 19.441 19.000 0.132 0.000 1.025 149 A HN 0.227 nan 8.150 nan 0.000 0.490 150 R N 0.094 120.633 120.500 0.065 0.000 2.651 150 R HA 0.556 4.896 4.340 -0.000 0.000 0.278 150 R C -0.724 175.681 176.300 0.175 0.000 1.010 150 R CA -0.406 55.746 56.100 0.086 0.000 0.896 150 R CB 2.006 32.329 30.300 0.038 0.000 1.211 150 R HN 0.890 nan 8.270 nan 0.000 0.456 151 A N 2.978 125.877 122.820 0.131 0.000 2.362 151 A HA 0.377 4.697 4.320 -0.000 0.000 0.276 151 A C 0.185 177.859 177.584 0.150 0.000 1.153 151 A CA -0.307 51.789 52.037 0.098 0.000 0.813 151 A CB -0.409 18.608 19.000 0.029 0.000 1.081 151 A HN 0.645 nan 8.150 nan 0.000 0.507 152 F N 1.828 121.802 119.950 0.041 0.000 2.923 152 F HA 0.477 5.004 4.527 -0.000 0.000 0.314 152 F C 1.130 176.936 175.800 0.010 0.000 1.196 152 F CA -0.614 57.403 58.000 0.029 0.000 1.320 152 F CB -0.352 38.666 39.000 0.029 0.000 0.953 152 F HN 0.466 nan 8.300 nan 0.000 0.505 153 G N 0.826 109.547 108.800 -0.132 0.000 2.475 153 G HA2 0.015 3.975 3.960 -0.000 0.000 0.220 153 G HA3 0.015 3.975 3.960 -0.000 0.000 0.220 153 G C 0.559 175.450 174.900 -0.014 0.000 1.125 153 G CA 1.279 46.313 45.100 -0.110 0.000 0.755 153 G HN 0.530 nan 8.290 nan 0.000 0.565 154 V N -3.481 116.456 119.914 0.039 0.000 2.864 154 V HA 0.723 4.843 4.120 -0.000 0.000 0.314 154 V C -2.834 173.318 176.094 0.096 0.000 1.073 154 V CA -3.105 59.224 62.300 0.048 0.000 0.956 154 V CB 1.972 33.818 31.823 0.039 0.000 1.023 154 V HN -0.091 nan 8.190 nan 0.000 0.435 155 P HA 0.307 nan 4.420 nan 0.000 0.271 155 P C -0.615 176.815 177.300 0.216 0.000 1.216 155 P CA -0.130 62.980 63.100 0.016 0.000 0.776 155 P CB 0.789 32.217 31.700 -0.453 0.000 0.881 156 V N 2.564 122.662 119.914 0.307 0.000 2.385 156 V HA 0.480 4.600 4.120 -0.000 0.000 0.269 156 V C 1.223 177.610 176.094 0.488 0.000 1.043 156 V CA -0.369 62.133 62.300 0.337 0.000 0.906 156 V CB 0.092 32.055 31.823 0.233 0.000 0.995 156 V HN 0.675 nan 8.190 nan 0.000 0.467 157 R N 2.713 123.435 120.500 0.370 0.000 2.694 157 R HA 0.511 4.851 4.340 -0.000 0.000 0.268 157 R C 0.647 177.101 176.300 0.257 0.000 1.061 157 R CA 0.179 56.391 56.100 0.187 0.000 1.133 157 R CB -0.219 30.121 30.300 0.067 0.000 1.020 157 R HN 0.926 nan 8.270 nan 0.000 0.475 158 T N -1.850 112.749 114.554 0.075 0.000 2.869 158 T HA 0.540 4.890 4.350 -0.000 0.000 0.295 158 T C 0.937 175.711 174.700 0.124 0.000 0.987 158 T CA 0.132 62.294 62.100 0.103 0.000 1.109 158 T CB 0.248 68.976 68.868 -0.233 0.000 0.932 158 T HN 1.086 nan 8.240 nan 0.000 0.518 164 V N 3.227 123.207 119.914 0.110 0.000 2.872 164 V HA 0.386 4.506 4.120 -0.000 0.000 0.307 164 V C 1.040 177.205 176.094 0.119 0.000 1.072 164 V CA 1.536 63.908 62.300 0.121 0.000 1.148 164 V CB 0.919 32.846 31.823 0.174 0.000 0.954 164 V HN 1.133 nan 8.190 nan 0.000 0.490 165 T N 5.564 120.187 114.554 0.115 0.000 2.937 165 T HA 0.053 4.403 4.350 -0.000 0.000 0.316 165 T C 1.148 175.930 174.700 0.136 0.000 1.079 165 T CA 0.504 62.653 62.100 0.082 0.000 1.131 165 T CB 0.169 69.063 68.868 0.044 0.000 1.000 165 T HN 0.617 nan 8.240 nan 0.000 0.549 166 L N 3.316 124.582 121.223 0.072 0.000 1.989 166 L HA -0.105 4.235 4.340 -0.000 0.000 0.211 166 L C 2.328 179.351 176.870 0.255 0.000 1.071 166 L CA 1.541 56.467 54.840 0.144 0.000 0.749 166 L CB -0.488 41.652 42.059 0.135 0.000 0.890 166 L HN 0.755 nan 8.230 nan 0.000 0.431 167 W N -0.526 120.725 121.300 -0.082 0.000 2.341 167 W HA -0.218 4.442 4.660 -0.000 0.000 0.283 167 W C 1.826 178.118 176.519 -0.378 0.000 1.215 167 W CA 0.777 57.934 57.345 -0.312 0.000 1.211 167 W CB -1.011 28.072 29.460 -0.628 0.000 1.131 167 W HN 0.251 nan 8.180 nan 0.000 0.552 168 Y N -1.356 119.197 120.300 0.422 0.000 2.584 168 Y HA 0.291 4.841 4.550 -0.000 0.000 0.254 168 Y C 1.132 177.292 175.900 0.434 0.000 1.177 168 Y CA -0.667 57.672 58.100 0.398 0.000 1.216 168 Y CB -0.276 38.345 38.460 0.268 0.000 1.172 168 Y HN -0.358 nan 8.280 nan 0.000 0.529 169 R N 1.896 122.637 120.500 0.402 0.000 2.340 169 R HA 0.576 4.916 4.340 -0.000 0.000 0.300 169 R C 0.126 176.417 176.300 -0.015 0.000 1.069 169 R CA -0.270 55.963 56.100 0.222 0.000 0.984 169 R CB 0.539 30.920 30.300 0.136 0.000 1.003 169 R HN 0.251 nan 8.270 nan 0.000 0.459 170 A N 6.147 128.826 122.820 -0.236 0.000 2.425 170 A HA 0.214 4.534 4.320 -0.000 0.000 0.242 170 A C -1.572 175.625 177.584 -0.647 0.000 1.077 170 A CA -1.264 50.232 52.037 -0.902 0.000 0.781 170 A CB 0.171 18.901 19.000 -0.449 0.000 1.020 170 A HN 0.707 nan 8.150 nan 0.000 0.494 171 P HA -0.192 nan 4.420 nan 0.000 0.218 171 P C 1.031 178.370 177.300 0.066 0.000 1.149 171 P CA 1.506 64.454 63.100 -0.252 0.000 0.817 171 P CB 0.069 31.735 31.700 -0.056 0.000 0.785 172 E N 0.717 120.959 120.200 0.070 0.000 2.150 172 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 172 E C 2.084 178.716 176.600 0.053 0.000 0.985 172 E CA 0.951 57.499 56.400 0.247 0.000 0.814 172 E CB -1.190 28.656 29.700 0.242 0.000 0.752 172 E HN 0.303 nan 8.360 nan 0.000 0.466 173 I N 0.949 121.483 120.570 -0.061 0.000 2.286 173 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 173 I C 2.600 178.689 176.117 -0.048 0.000 1.104 173 I CA 0.756 61.991 61.300 -0.107 0.000 1.397 173 I CB -0.225 37.703 38.000 -0.120 0.000 1.072 173 I HN -0.000 nan 8.210 nan 0.000 0.417 174 L N 0.121 121.326 121.223 -0.030 0.000 2.201 174 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 174 L C 2.172 179.068 176.870 0.042 0.000 1.105 174 L CA 1.091 55.925 54.840 -0.011 0.000 0.775 174 L CB -0.297 41.731 42.059 -0.050 0.000 0.913 174 L HN 0.271 nan 8.230 nan 0.000 0.440 175 L N -0.618 120.655 121.223 0.083 0.000 2.558 175 L HA 0.183 4.523 4.340 -0.000 0.000 0.225 175 L C 1.141 178.047 176.870 0.060 0.000 1.128 175 L CA 0.414 55.329 54.840 0.125 0.000 0.868 175 L CB -0.200 41.949 42.059 0.150 0.000 1.006 175 L HN 0.425 nan 8.230 nan 0.000 0.454 176 G N 0.689 109.499 108.800 0.017 0.000 2.203 176 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.231 176 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.231 176 G C 0.358 175.231 174.900 -0.045 0.000 1.058 176 G CA -0.122 44.965 45.100 -0.022 0.000 0.781 176 G HN 0.415 nan 8.290 nan 0.000 0.496 177 C N -1.125 118.148 119.300 -0.044 0.000 2.741 177 C HA 0.596 5.056 4.460 -0.000 0.000 0.403 177 C C 2.016 176.928 174.990 -0.131 0.000 1.282 177 C CA 0.433 59.423 59.018 -0.047 0.000 2.053 177 C CB 1.019 28.762 27.740 0.004 0.000 2.731 177 C HN 0.654 nan 8.230 nan 0.000 0.680 178 K N 0.172 120.480 120.400 -0.153 0.000 2.137 178 K HA 0.092 4.412 4.320 -0.000 0.000 0.202 178 K C -0.204 176.069 176.600 -0.545 0.000 1.052 178 K CA 0.887 56.951 56.287 -0.372 0.000 0.961 178 K CB 0.029 32.254 32.500 -0.459 0.000 0.741 178 K HN 0.817 nan 8.250 nan 0.000 0.452 179 Y N -1.121 119.159 120.300 -0.033 0.000 2.524 179 Y HA 0.288 4.838 4.550 -0.000 0.000 0.344 179 Y C -0.445 175.407 175.900 -0.081 0.000 1.012 179 Y CA -1.404 56.696 58.100 -0.000 0.000 1.068 179 Y CB 0.927 39.414 38.460 0.046 0.000 1.249 179 Y HN -0.165 nan 8.280 nan 0.000 0.468 180 Y N 0.927 121.326 120.300 0.165 0.000 2.299 180 Y HA 0.407 4.957 4.550 -0.000 0.000 0.335 180 Y C 0.691 176.582 175.900 -0.015 0.000 1.287 180 Y CA 0.291 58.425 58.100 0.057 0.000 1.424 180 Y CB 1.151 39.628 38.460 0.029 0.000 1.326 180 Y HN 0.612 nan 8.280 nan 0.000 0.567 181 S N -2.126 113.611 115.700 0.063 0.000 2.638 181 S HA 0.215 4.685 4.470 -0.000 0.000 0.274 181 S C 0.636 175.091 174.600 -0.241 0.000 1.157 181 S CA -0.245 57.864 58.200 -0.151 0.000 0.826 181 S CB 0.906 64.050 63.200 -0.093 0.000 1.139 181 S HN 0.753 nan 8.310 nan 0.000 0.474 182 T N -1.211 113.050 114.554 -0.489 0.000 2.822 182 T HA -0.145 4.205 4.350 -0.000 0.000 0.270 182 T C 1.982 176.597 174.700 -0.141 0.000 1.064 182 T CA 1.667 63.396 62.100 -0.618 0.000 1.131 182 T CB -1.140 67.230 68.868 -0.829 0.000 0.858 182 T HN 1.168 nan 8.240 nan 0.000 0.483 183 A N 1.805 124.596 122.820 -0.048 0.000 1.978 183 A HA 0.043 4.363 4.320 -0.000 0.000 0.220 183 A C 2.749 180.431 177.584 0.164 0.000 1.170 183 A CA 1.863 53.945 52.037 0.075 0.000 0.636 183 A CB -1.144 17.885 19.000 0.048 0.000 0.810 183 A HN 0.937 nan 8.150 nan 0.000 0.448 184 V N -1.990 118.012 119.914 0.147 0.000 2.490 184 V HA -0.218 3.902 4.120 -0.000 0.000 0.250 184 V C 1.720 177.983 176.094 0.281 0.000 1.061 184 V CA 2.452 64.882 62.300 0.217 0.000 1.064 184 V CB -0.812 31.161 31.823 0.250 0.000 0.670 184 V HN 0.391 nan 8.190 nan 0.000 0.461 185 D N 0.525 121.078 120.400 0.255 0.000 2.123 185 D HA -0.022 4.617 4.640 -0.000 0.000 0.200 185 D C 2.238 178.668 176.300 0.217 0.000 0.976 185 D CA 1.376 55.521 54.000 0.241 0.000 0.831 185 D CB -0.108 40.876 40.800 0.306 0.000 0.974 185 D HN 0.406 nan 8.370 nan 0.000 0.469 186 I N 0.491 121.208 120.570 0.245 0.000 2.226 186 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 186 I C 2.386 178.633 176.117 0.218 0.000 1.100 186 I CA 0.731 62.150 61.300 0.199 0.000 1.374 186 I CB -0.983 37.131 38.000 0.190 0.000 1.057 186 I HN 0.290 nan 8.210 nan 0.000 0.413 187 W N 2.024 123.393 121.300 0.115 0.000 2.318 187 W HA -0.259 4.401 4.660 -0.000 0.000 0.313 187 W C 2.560 179.184 176.519 0.175 0.000 1.221 187 W CA 1.954 59.378 57.345 0.132 0.000 1.266 187 W CB -0.245 29.287 29.460 0.120 0.000 1.150 187 W HN 0.107 nan 8.180 nan 0.000 0.496 188 S N 1.141 117.060 115.700 0.365 0.000 2.356 188 S HA -0.182 4.288 4.470 -0.000 0.000 0.223 188 S C 1.967 176.644 174.600 0.129 0.000 1.032 188 S CA 1.539 59.913 58.200 0.290 0.000 1.005 188 S CB -0.768 62.569 63.200 0.228 0.000 0.867 188 S HN 0.238 nan 8.310 nan 0.000 0.449 189 L N 0.944 122.212 121.223 0.075 0.000 2.083 189 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 189 L C 2.739 179.658 176.870 0.081 0.000 1.083 189 L CA 1.284 56.150 54.840 0.043 0.000 0.752 189 L CB -1.226 40.847 42.059 0.024 0.000 0.899 189 L HN 0.438 nan 8.230 nan 0.000 0.433 190 G N -0.746 108.076 108.800 0.035 0.000 2.418 190 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 190 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 190 G C 1.633 176.491 174.900 -0.070 0.000 1.158 190 G CA 0.949 46.050 45.100 0.002 0.000 0.771 190 G HN 0.404 nan 8.290 nan 0.000 0.545 191 C N 0.303 119.529 119.300 -0.124 0.000 2.429 191 C HA 0.032 4.492 4.460 -0.000 0.000 0.277 191 C C 2.838 177.882 174.990 0.090 0.000 1.262 191 C CA 0.514 59.494 59.018 -0.063 0.000 1.733 191 C CB -0.966 26.868 27.740 0.157 0.000 2.010 191 C HN 0.473 nan 8.230 nan 0.000 0.483 192 I N -0.110 120.559 120.570 0.165 0.000 2.353 192 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 192 I C 2.426 178.653 176.117 0.183 0.000 1.119 192 I CA 1.194 62.584 61.300 0.150 0.000 1.417 192 I CB -0.528 37.492 38.000 0.033 0.000 1.078 192 I HN 0.237 nan 8.210 nan 0.000 0.421 193 F N 2.356 122.302 119.950 -0.007 0.000 2.069 193 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 193 F C 2.463 178.231 175.800 -0.052 0.000 1.113 193 F CA 1.516 59.511 58.000 -0.008 0.000 1.214 193 F CB -0.886 38.091 39.000 -0.038 0.000 0.978 193 F HN 0.036 nan 8.300 nan 0.000 0.474 194 A N -0.305 122.388 122.820 -0.211 0.000 1.972 194 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 194 A C 2.273 179.720 177.584 -0.228 0.000 1.169 194 A CA 1.599 53.399 52.037 -0.395 0.000 0.635 194 A CB -0.969 17.751 19.000 -0.466 0.000 0.810 194 A HN 0.571 nan 8.150 nan 0.000 0.446 195 E N -0.586 119.553 120.200 -0.102 0.000 2.106 195 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 195 E C 2.042 178.641 176.600 -0.000 0.000 0.984 195 E CA 1.241 57.616 56.400 -0.042 0.000 0.806 195 E CB -0.180 29.560 29.700 0.067 0.000 0.750 195 E HN 0.666 nan 8.360 nan 0.000 0.458 196 M N -0.115 119.525 119.600 0.067 0.000 2.159 196 M HA -0.161 4.319 4.480 -0.000 0.000 0.263 196 M C 2.273 178.600 176.300 0.045 0.000 1.063 196 M CA 1.006 56.368 55.300 0.104 0.000 1.110 196 M CB -0.026 32.709 32.600 0.225 0.000 1.374 196 M HN 0.088 nan 8.290 nan 0.000 0.411 197 V N 0.103 120.011 119.914 -0.010 0.000 2.323 197 V HA -0.200 3.920 4.120 -0.000 0.000 0.244 197 V C 2.536 178.574 176.094 -0.094 0.000 1.041 197 V CA 2.320 64.581 62.300 -0.065 0.000 1.025 197 V CB -1.050 30.656 31.823 -0.196 0.000 0.656 197 V HN 0.619 nan 8.190 nan 0.000 0.451 198 T N -3.148 111.327 114.554 -0.133 0.000 3.057 198 T HA 0.053 4.403 4.350 -0.000 0.000 0.254 198 T C 1.163 175.800 174.700 -0.105 0.000 1.094 198 T CA 0.365 62.383 62.100 -0.138 0.000 1.088 198 T CB -0.064 68.689 68.868 -0.193 0.000 0.934 198 T HN 0.477 nan 8.240 nan 0.000 0.497 199 R N 0.186 120.638 120.500 -0.080 0.000 3.963 199 R HA -0.107 4.233 4.340 -0.000 0.000 0.394 199 R C -0.666 175.595 176.300 -0.066 0.000 1.131 199 R CA 0.741 56.804 56.100 -0.061 0.000 1.059 199 R CB -1.297 28.968 30.300 -0.060 0.000 1.614 199 R HN 0.386 nan 8.270 nan 0.000 0.546 200 R N 0.038 120.477 120.500 -0.101 0.000 2.673 200 R HA 0.567 4.907 4.340 -0.000 0.000 0.281 200 R C -0.330 175.861 176.300 -0.182 0.000 0.991 200 R CA -0.289 55.731 56.100 -0.134 0.000 0.896 200 R CB 1.663 31.863 30.300 -0.167 0.000 1.201 200 R HN 0.151 nan 8.270 nan 0.000 0.457 201 A N 2.457 125.145 122.820 -0.221 0.000 2.540 201 A HA 0.004 4.324 4.320 -0.000 0.000 0.239 201 A C 1.245 178.552 177.584 -0.461 0.000 1.061 201 A CA -0.197 51.639 52.037 -0.335 0.000 0.758 201 A CB 0.179 18.791 19.000 -0.647 0.000 0.991 201 A HN 0.701 nan 8.150 nan 0.000 0.502 202 L N 2.407 123.321 121.223 -0.515 0.000 2.044 202 L HA 0.170 4.510 4.340 -0.000 0.000 0.205 202 L C 0.423 176.761 176.870 -0.887 0.000 1.075 202 L CA 1.788 56.154 54.840 -0.791 0.000 0.747 202 L CB -0.345 41.093 42.059 -1.036 0.000 0.903 202 L HN 0.633 nan 8.230 nan 0.000 0.435 203 F N 1.130 120.857 119.950 -0.373 0.000 2.686 203 F HA 0.368 4.895 4.527 -0.000 0.000 0.365 203 F C -2.160 173.278 175.800 -0.604 0.000 1.196 203 F CA -1.731 56.057 58.000 -0.353 0.000 1.198 203 F CB 0.792 39.700 39.000 -0.155 0.000 1.454 203 F HN -0.005 nan 8.300 nan 0.000 0.539 204 P HA 0.188 nan 4.420 nan 0.000 0.234 204 P C 0.307 177.321 177.300 -0.477 0.000 1.799 204 P CA 0.162 62.409 63.100 -1.422 0.000 1.118 204 P CB 0.806 31.646 31.700 -1.433 0.000 1.827 205 G N 2.181 110.916 108.800 -0.109 0.000 2.476 205 G HA2 0.156 4.116 3.960 -0.000 0.000 0.269 205 G HA3 0.156 4.116 3.960 -0.000 0.000 0.269 205 G C 0.420 175.445 174.900 0.209 0.000 1.195 205 G CA -0.419 44.721 45.100 0.067 0.000 0.843 205 G HN 0.176 nan 8.290 nan 0.000 0.545 206 D N -0.573 119.886 120.400 0.099 0.000 2.213 206 D HA 0.034 4.674 4.640 -0.000 0.000 0.205 206 D C 1.579 177.909 176.300 0.050 0.000 0.961 206 D CA 1.354 55.408 54.000 0.090 0.000 0.853 206 D CB 0.295 41.119 40.800 0.042 0.000 0.967 206 D HN 0.471 nan 8.370 nan 0.000 0.496 207 S N -1.139 114.567 115.700 0.010 0.000 2.671 207 S HA 0.300 4.770 4.470 -0.000 0.000 0.277 207 S C 0.691 175.259 174.600 -0.053 0.000 1.165 207 S CA -0.837 57.348 58.200 -0.024 0.000 0.822 207 S CB 2.339 65.506 63.200 -0.054 0.000 1.150 207 S HN -0.148 nan 8.310 nan 0.000 0.479 208 E N -0.120 120.044 120.200 -0.060 0.000 2.097 208 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 208 E C 1.604 178.107 176.600 -0.161 0.000 1.000 208 E CA 1.567 57.920 56.400 -0.078 0.000 0.804 208 E CB -0.311 29.357 29.700 -0.053 0.000 0.740 208 E HN 0.578 nan 8.360 nan 0.000 0.454 209 I N 1.462 121.899 120.570 -0.222 0.000 2.353 209 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 209 I C 1.886 177.654 176.117 -0.582 0.000 1.119 209 I CA 1.457 62.497 61.300 -0.433 0.000 1.417 209 I CB -0.048 37.684 38.000 -0.447 0.000 1.078 209 I HN -0.049 nan 8.210 nan 0.000 0.421 210 D N -0.682 119.511 120.400 -0.345 0.000 2.178 210 D HA -0.250 4.390 4.640 -0.000 0.000 0.202 210 D C 2.125 178.328 176.300 -0.161 0.000 0.974 210 D CA 0.969 54.833 54.000 -0.226 0.000 0.841 210 D CB 0.009 40.744 40.800 -0.110 0.000 0.953 210 D HN 0.317 nan 8.370 nan 0.000 0.478 211 Q N 0.023 119.733 119.800 -0.151 0.000 2.050 211 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 211 Q C 2.189 178.037 176.000 -0.253 0.000 0.980 211 Q CA 1.250 56.976 55.803 -0.127 0.000 0.840 211 Q CB -0.468 28.237 28.738 -0.055 0.000 0.898 211 Q HN 0.384 nan 8.270 nan 0.000 0.424 212 L N -0.636 120.378 121.223 -0.348 0.000 2.012 212 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 212 L C 2.137 178.533 176.870 -0.789 0.000 1.073 212 L CA 1.184 55.636 54.840 -0.648 0.000 0.748 212 L CB -0.466 41.177 42.059 -0.694 0.000 0.891 212 L HN 0.283 nan 8.230 nan 0.000 0.431 213 F N 0.208 119.758 119.950 -0.667 0.000 2.171 213 F HA -0.183 4.344 4.527 -0.000 0.000 0.300 213 F C 2.720 178.221 175.800 -0.499 0.000 1.090 213 F CA 1.152 58.892 58.000 -0.434 0.000 1.293 213 F CB -0.772 38.138 39.000 -0.150 0.000 1.013 213 F HN 0.007 nan 8.300 nan 0.000 0.486 214 R N -0.092 120.289 120.500 -0.199 0.000 2.075 214 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 214 R C 2.279 178.433 176.300 -0.244 0.000 1.126 214 R CA 1.382 57.367 56.100 -0.191 0.000 0.963 214 R CB -0.502 29.753 30.300 -0.076 0.000 0.858 214 R HN 0.262 nan 8.270 nan 0.000 0.435 215 I N 0.104 120.382 120.570 -0.486 0.000 2.179 215 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 215 I C 1.780 177.897 176.117 -0.001 0.000 1.088 215 I CA 1.156 62.053 61.300 -0.672 0.000 1.357 215 I CB -0.245 37.420 38.000 -0.558 0.000 1.051 215 I HN 0.038 nan 8.210 nan 0.000 0.409 216 F N 1.159 121.073 119.950 -0.061 0.000 2.134 216 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 216 F C 2.668 178.437 175.800 -0.052 0.000 1.097 216 F CA 1.189 59.239 58.000 0.083 0.000 1.264 216 F CB -1.257 37.860 39.000 0.196 0.000 1.001 216 F HN -0.008 nan 8.300 nan 0.000 0.479 217 R N -0.564 119.752 120.500 -0.308 0.000 2.127 217 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 217 R C 2.015 178.221 176.300 -0.156 0.000 1.134 217 R CA 1.859 57.595 56.100 -0.605 0.000 0.975 217 R CB -0.614 29.172 30.300 -0.857 0.000 0.865 217 R HN 0.272 nan 8.270 nan 0.000 0.447 218 T N 0.724 115.281 114.554 0.005 0.000 2.837 218 T HA 0.059 4.409 4.350 -0.000 0.000 0.248 218 T C 1.656 176.467 174.700 0.185 0.000 1.033 218 T CA 0.704 62.867 62.100 0.104 0.000 1.150 218 T CB 0.064 69.087 68.868 0.258 0.000 0.865 218 T HN 0.105 nan 8.240 nan 0.000 0.425 219 L N 0.680 122.066 121.223 0.272 0.000 2.592 219 L HA 0.376 4.716 4.340 -0.000 0.000 0.227 219 L C 1.103 178.225 176.870 0.420 0.000 1.127 219 L CA -0.260 54.785 54.840 0.342 0.000 0.884 219 L CB -0.550 41.654 42.059 0.242 0.000 1.065 219 L HN 0.457 nan 8.230 nan 0.000 0.457 220 G N 0.153 109.166 108.800 0.356 0.000 2.785 220 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.686 220 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.686 220 G C -0.259 174.756 174.900 0.191 0.000 1.155 220 G CA -0.858 44.412 45.100 0.283 0.000 0.760 220 G HN -0.052 nan 8.290 nan 0.000 0.624 221 T N 5.026 119.594 114.554 0.023 0.000 2.817 221 T HA 0.461 4.811 4.350 -0.000 0.000 0.295 221 T C -1.297 173.150 174.700 -0.421 0.000 0.958 221 T CA 0.134 61.983 62.100 -0.419 0.000 1.157 221 T CB 1.027 69.704 68.868 -0.318 0.000 0.898 221 T HN 0.635 nan 8.240 nan 0.000 0.536 222 P HA 0.255 nan 4.420 nan 0.000 0.271 222 P C -0.755 176.363 177.300 -0.303 0.000 1.216 222 P CA -0.392 62.383 63.100 -0.543 0.000 0.776 222 P CB 0.814 32.087 31.700 -0.713 0.000 0.881 223 D N 0.498 120.784 120.400 -0.190 0.000 2.712 223 D HA 0.180 4.820 4.640 -0.000 0.000 0.252 223 D C 0.857 177.069 176.300 -0.146 0.000 1.123 223 D CA -0.521 53.379 54.000 -0.166 0.000 1.109 223 D CB 0.197 40.935 40.800 -0.103 0.000 1.313 223 D HN 0.128 nan 8.370 nan 0.000 0.629 224 E N -0.624 119.493 120.200 -0.139 0.000 2.274 224 E HA -0.022 4.328 4.350 -0.000 0.000 0.194 224 E C 1.998 178.581 176.600 -0.028 0.000 0.996 224 E CA 0.453 56.788 56.400 -0.108 0.000 0.840 224 E CB -0.040 29.592 29.700 -0.114 0.000 0.772 224 E HN 0.325 nan 8.360 nan 0.000 0.491 225 V N 0.668 120.573 119.914 -0.015 0.000 2.255 225 V HA -0.201 3.919 4.120 -0.000 0.000 0.243 225 V C 2.554 178.682 176.094 0.058 0.000 1.038 225 V CA 1.251 63.562 62.300 0.019 0.000 1.008 225 V CB -0.698 31.132 31.823 0.012 0.000 0.645 225 V HN 0.043 nan 8.190 nan 0.000 0.449 226 V N -1.777 118.171 119.914 0.057 0.000 2.287 226 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 226 V C 0.942 177.150 176.094 0.190 0.000 1.053 226 V CA 1.802 64.159 62.300 0.096 0.000 1.027 226 V CB -0.321 31.538 31.823 0.060 0.000 0.646 226 V HN 0.758 nan 8.190 nan 0.000 0.447 227 W N 1.874 123.138 121.300 -0.060 0.000 2.481 227 W HA 0.483 5.143 4.660 -0.000 0.000 0.285 227 W C -3.174 173.309 176.519 -0.060 0.000 1.017 227 W CA -3.649 53.673 57.345 -0.038 0.000 1.499 227 W CB 0.427 29.848 29.460 -0.066 0.000 1.381 227 W HN 0.075 nan 8.180 nan 0.000 0.390 228 P HA 0.217 nan 4.420 nan 0.000 0.262 228 P C 0.891 178.184 177.300 -0.011 0.000 1.182 228 P CA 2.498 65.639 63.100 0.068 0.000 0.761 228 P CB 0.787 32.545 31.700 0.098 0.000 0.795 229 G N 1.701 110.412 108.800 -0.149 0.000 2.213 229 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.236 229 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.236 229 G C 1.010 175.655 174.900 -0.425 0.000 0.991 229 G CA 0.155 45.130 45.100 -0.209 0.000 0.629 229 G HN 0.508 nan 8.290 nan 0.000 0.517 230 V N 1.950 121.449 119.914 -0.692 0.000 2.343 230 V HA -0.085 4.035 4.120 -0.000 0.000 0.247 230 V C 2.977 178.528 176.094 -0.904 0.000 1.051 230 V CA 3.792 65.479 62.300 -1.022 0.000 1.036 230 V CB -0.493 30.561 31.823 -1.281 0.000 0.654 230 V HN 1.102 nan 8.190 nan 0.000 0.451 231 T N -3.197 110.818 114.554 -0.897 0.000 3.163 231 T HA 0.008 4.358 4.350 -0.000 0.000 0.260 231 T C 1.362 175.771 174.700 -0.486 0.000 1.156 231 T CA 1.118 62.550 62.100 -1.113 0.000 1.072 231 T CB -0.100 68.324 68.868 -0.740 0.000 0.937 231 T HN 0.472 nan 8.240 nan 0.000 0.528 232 S N 0.466 115.955 115.700 -0.353 0.000 2.539 232 S HA 0.413 4.883 4.470 -0.000 0.000 0.221 232 S C 0.516 175.038 174.600 -0.130 0.000 0.987 232 S CA -0.477 57.615 58.200 -0.181 0.000 0.929 232 S CB -0.114 62.997 63.200 -0.147 0.000 0.832 232 S HN 0.496 nan 8.310 nan 0.000 0.492 233 M N 2.114 121.619 119.600 -0.159 0.000 2.233 233 M HA 0.193 4.673 4.480 -0.000 0.000 0.350 233 M C -1.722 174.572 176.300 -0.009 0.000 1.176 233 M CA -1.935 53.312 55.300 -0.088 0.000 1.150 233 M CB 0.126 32.650 32.600 -0.128 0.000 1.530 233 M HN -0.151 nan 8.290 nan 0.000 0.459 234 P HA -0.191 nan 4.420 nan 0.000 0.217 234 P C 0.182 177.491 177.300 0.015 0.000 1.151 234 P CA 1.468 64.564 63.100 -0.005 0.000 0.849 234 P CB 0.167 31.857 31.700 -0.016 0.000 0.787 235 D N -3.755 116.676 120.400 0.053 0.000 2.440 235 D HA 0.047 4.687 4.640 -0.000 0.000 0.216 235 D C 0.119 176.506 176.300 0.145 0.000 1.150 235 D CA -0.316 53.732 54.000 0.080 0.000 0.832 235 D CB -0.110 40.744 40.800 0.090 0.000 0.992 235 D HN 0.199 nan 8.370 nan 0.000 0.502 236 Y N 2.441 122.735 120.300 -0.010 0.000 2.411 236 Y HA 0.118 4.668 4.550 -0.000 0.000 0.333 236 Y C 0.062 175.687 175.900 -0.458 0.000 1.186 236 Y CA 0.084 58.119 58.100 -0.108 0.000 1.381 236 Y CB 0.527 38.925 38.460 -0.104 0.000 1.273 236 Y HN -0.357 nan 8.280 nan 0.000 0.546 237 K N 7.139 126.384 120.400 -1.924 0.000 2.378 237 K HA 0.265 4.585 4.320 -0.000 0.000 0.252 237 K C -2.401 173.349 176.600 -1.416 0.000 0.931 237 K CA -1.847 53.609 56.287 -1.384 0.000 0.794 237 K CB 1.973 33.820 32.500 -1.089 0.000 1.181 237 K HN 0.345 nan 8.250 nan 0.000 0.425 238 P HA -0.187 nan 4.420 nan 0.000 0.219 238 P C 1.043 178.184 177.300 -0.265 0.000 1.146 238 P CA 1.215 64.149 63.100 -0.277 0.000 0.808 238 P CB 0.201 31.829 31.700 -0.120 0.000 0.779 239 S N -2.499 113.023 115.700 -0.296 0.000 2.607 239 S HA 0.002 4.472 4.470 -0.000 0.000 0.224 239 S C 0.624 175.195 174.600 -0.047 0.000 0.969 239 S CA -0.247 57.864 58.200 -0.149 0.000 0.927 239 S CB -1.158 61.983 63.200 -0.098 0.000 0.772 239 S HN -0.157 nan 8.310 nan 0.000 0.533 240 F N 3.787 123.618 119.950 -0.198 0.000 2.623 240 F HA 0.279 4.806 4.527 -0.000 0.000 0.383 240 F C -1.983 173.629 175.800 -0.313 0.000 1.077 240 F CA -2.520 55.373 58.000 -0.179 0.000 1.268 240 F CB -0.861 38.043 39.000 -0.159 0.000 1.053 240 F HN 0.083 nan 8.300 nan 0.000 0.571 241 P HA 0.032 nan 4.420 nan 0.000 0.267 241 P C -0.821 176.088 177.300 -0.651 0.000 1.200 241 P CA -0.012 62.654 63.100 -0.724 0.000 0.772 241 P CB 0.403 31.195 31.700 -1.514 0.000 0.855 242 K N 2.605 122.689 120.400 -0.527 0.000 2.290 242 K HA 0.201 4.521 4.320 -0.000 0.000 0.250 242 K C -0.489 175.956 176.600 -0.258 0.000 1.092 242 K CA -0.341 55.765 56.287 -0.302 0.000 1.006 242 K CB 0.427 32.821 32.500 -0.177 0.000 1.549 242 K HN 0.472 nan 8.250 nan 0.000 0.436 243 W N 1.314 122.571 121.300 -0.072 0.000 2.251 243 W HA 0.327 4.987 4.660 -0.000 0.000 0.329 243 W C 0.536 177.053 176.519 -0.004 0.000 1.234 243 W CA -1.109 56.220 57.345 -0.026 0.000 1.228 243 W CB 0.931 30.394 29.460 0.005 0.000 1.135 243 W HN 0.422 nan 8.180 nan 0.000 0.576 244 A N 3.535 126.518 122.820 0.273 0.000 2.388 244 A HA 0.334 4.654 4.320 -0.000 0.000 0.257 244 A C 0.381 178.076 177.584 0.185 0.000 1.095 244 A CA -0.511 51.631 52.037 0.174 0.000 0.791 244 A CB 0.248 19.327 19.000 0.131 0.000 1.029 244 A HN 0.682 nan 8.150 nan 0.000 0.489 245 R N 1.523 122.122 120.500 0.164 0.000 2.623 245 R HA 0.121 4.461 4.340 -0.000 0.000 0.271 245 R C -0.421 175.970 176.300 0.152 0.000 1.043 245 R CA 0.310 56.518 56.100 0.180 0.000 1.083 245 R CB 0.269 30.676 30.300 0.179 0.000 0.974 245 R HN 0.818 nan 8.270 nan 0.000 0.436 246 Q N 2.318 122.213 119.800 0.159 0.000 2.256 246 Q HA 0.079 4.419 4.340 -0.000 0.000 0.257 246 Q C -0.858 175.243 176.000 0.170 0.000 0.936 246 Q CA -0.825 55.048 55.803 0.117 0.000 0.903 246 Q CB 1.597 30.366 28.738 0.052 0.000 1.263 246 Q HN 0.567 nan 8.270 nan 0.000 0.440 247 D N 1.453 121.929 120.400 0.126 0.000 2.531 247 D HA -0.101 4.539 4.640 -0.000 0.000 0.239 247 D C 0.128 176.534 176.300 0.178 0.000 1.144 247 D CA 0.404 54.492 54.000 0.146 0.000 0.869 247 D CB 0.442 41.290 40.800 0.079 0.000 1.160 247 D HN 0.430 nan 8.370 nan 0.000 0.484 248 F N 1.871 121.801 119.950 -0.032 0.000 2.333 248 F HA -0.168 4.359 4.527 -0.000 0.000 0.300 248 F C 2.673 178.426 175.800 -0.078 0.000 1.083 248 F CA 1.140 59.101 58.000 -0.065 0.000 1.395 248 F CB -0.461 38.495 39.000 -0.073 0.000 1.056 248 F HN 0.434 nan 8.300 nan 0.000 0.529 249 S N -0.962 114.796 115.700 0.096 0.000 2.507 249 S HA -0.137 4.333 4.470 -0.000 0.000 0.235 249 S C 1.707 176.289 174.600 -0.030 0.000 0.988 249 S CA 0.818 59.031 58.200 0.020 0.000 0.944 249 S CB -0.376 62.840 63.200 0.028 0.000 0.762 249 S HN 0.413 nan 8.310 nan 0.000 0.526 250 K N 0.161 120.535 120.400 -0.044 0.000 2.354 250 K HA 0.279 4.599 4.320 -0.000 0.000 0.194 250 K C 1.357 177.873 176.600 -0.140 0.000 1.038 250 K CA 0.371 56.614 56.287 -0.073 0.000 1.052 250 K CB 0.426 32.899 32.500 -0.046 0.000 0.861 250 K HN 0.266 nan 8.250 nan 0.000 0.535 251 V N 0.634 120.419 119.914 -0.216 0.000 2.575 251 V HA -0.037 4.083 4.120 -0.000 0.000 0.242 251 V C 1.020 176.902 176.094 -0.354 0.000 1.045 251 V CA 0.631 62.724 62.300 -0.345 0.000 1.065 251 V CB 0.719 32.191 31.823 -0.585 0.000 0.717 251 V HN 0.085 nan 8.190 nan 0.000 0.467 252 V N -2.874 116.846 119.914 -0.324 0.000 2.361 252 V HA 0.443 4.563 4.120 -0.000 0.000 0.252 252 V C -1.908 174.085 176.094 -0.168 0.000 0.986 252 V CA -1.517 60.616 62.300 -0.279 0.000 1.033 252 V CB 0.374 31.977 31.823 -0.366 0.000 1.282 252 V HN 0.183 nan 8.190 nan 0.000 0.514 253 P HA -0.089 nan 4.420 nan 0.000 0.216 253 P C -1.072 176.194 177.300 -0.057 0.000 1.157 253 P CA 2.087 65.140 63.100 -0.078 0.000 0.880 253 P CB -0.899 30.757 31.700 -0.073 0.000 0.791 254 P HA 0.053 nan 4.420 nan 0.000 0.253 254 P C 0.087 177.382 177.300 -0.009 0.000 1.260 254 P CA 0.396 63.478 63.100 -0.031 0.000 0.800 254 P CB -0.041 31.640 31.700 -0.030 0.000 1.162 255 L N 1.394 122.599 121.223 -0.030 0.000 2.350 255 L HA 0.190 4.530 4.340 -0.000 0.000 0.275 255 L C 0.896 177.786 176.870 0.033 0.000 1.099 255 L CA -0.812 54.030 54.840 0.003 0.000 0.808 255 L CB 0.620 42.629 42.059 -0.083 0.000 1.149 255 L HN -0.010 nan 8.230 nan 0.000 0.442 256 D N 1.411 121.863 120.400 0.086 0.000 2.398 256 D HA -0.025 4.615 4.640 -0.000 0.000 0.247 256 D C 0.720 177.065 176.300 0.075 0.000 1.227 256 D CA -0.431 53.619 54.000 0.084 0.000 0.980 256 D CB 0.609 41.476 40.800 0.113 0.000 1.106 256 D HN 0.491 nan 8.370 nan 0.000 0.493 257 E N -0.695 119.546 120.200 0.068 0.000 2.114 257 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 257 E C 1.235 177.887 176.600 0.085 0.000 1.008 257 E CA 1.584 58.020 56.400 0.061 0.000 0.810 257 E CB 0.076 29.808 29.700 0.053 0.000 0.739 257 E HN 0.428 nan 8.360 nan 0.000 0.456 258 D N -0.775 119.714 120.400 0.148 0.000 2.117 258 D HA -0.092 4.548 4.640 -0.000 0.000 0.198 258 D C 1.937 178.259 176.300 0.036 0.000 0.982 258 D CA 1.224 55.372 54.000 0.246 0.000 0.828 258 D CB -0.465 40.553 40.800 0.362 0.000 0.967 258 D HN 0.274 nan 8.370 nan 0.000 0.464 259 G N 0.923 109.674 108.800 -0.082 0.000 2.418 259 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 259 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 259 G C 1.721 176.469 174.900 -0.253 0.000 1.158 259 G CA 0.270 45.067 45.100 -0.504 0.000 0.771 259 G HN 0.210 nan 8.290 nan 0.000 0.545 260 R N 0.283 120.729 120.500 -0.090 0.000 2.096 260 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 260 R C 2.882 179.129 176.300 -0.089 0.000 1.127 260 R CA 1.318 57.421 56.100 0.005 0.000 0.968 260 R CB -0.482 29.856 30.300 0.063 0.000 0.861 260 R HN 0.416 nan 8.270 nan 0.000 0.440 261 S N 1.081 116.738 115.700 -0.072 0.000 2.348 261 S HA -0.135 4.335 4.470 -0.000 0.000 0.221 261 S C 1.915 176.455 174.600 -0.100 0.000 1.033 261 S CA 1.118 59.302 58.200 -0.027 0.000 1.010 261 S CB -0.168 63.140 63.200 0.179 0.000 0.891 261 S HN 0.227 nan 8.310 nan 0.000 0.442 262 L N 1.339 122.346 121.223 -0.361 0.000 2.046 262 L HA 0.093 4.433 4.340 -0.000 0.000 0.208 262 L C 2.185 178.973 176.870 -0.137 0.000 1.077 262 L CA 1.704 56.254 54.840 -0.484 0.000 0.747 262 L CB -0.957 40.592 42.059 -0.851 0.000 0.896 262 L HN 0.454 nan 8.230 nan 0.000 0.432 263 L N -0.553 120.645 121.223 -0.041 0.000 2.046 263 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 263 L C 2.730 179.653 176.870 0.090 0.000 1.077 263 L CA 2.191 57.076 54.840 0.074 0.000 0.747 263 L CB -0.887 41.168 42.059 -0.007 0.000 0.896 263 L HN 0.594 nan 8.230 nan 0.000 0.432 264 S N -1.686 113.994 115.700 -0.033 0.000 2.383 264 S HA -0.227 4.243 4.470 -0.000 0.000 0.227 264 S C 1.878 176.462 174.600 -0.027 0.000 1.026 264 S CA 1.082 59.163 58.200 -0.197 0.000 0.981 264 S CB -0.656 62.115 63.200 -0.715 0.000 0.818 264 S HN 0.654 nan 8.310 nan 0.000 0.472 265 Q N 0.479 120.273 119.800 -0.011 0.000 2.119 265 Q HA 0.102 4.442 4.340 -0.000 0.000 0.201 265 Q C 2.235 178.279 176.000 0.074 0.000 0.972 265 Q CA 1.442 57.269 55.803 0.041 0.000 0.847 265 Q CB -0.363 28.392 28.738 0.029 0.000 0.903 265 Q HN 0.617 nan 8.270 nan 0.000 0.433 266 M N -0.114 119.518 119.600 0.052 0.000 2.319 266 M HA -0.081 4.399 4.480 -0.000 0.000 0.265 266 M C 1.179 177.501 176.300 0.037 0.000 1.068 266 M CA 1.059 56.395 55.300 0.061 0.000 1.118 266 M CB 0.250 32.879 32.600 0.048 0.000 1.395 266 M HN 0.151 nan 8.290 nan 0.000 0.435 267 L N -1.290 119.927 121.223 -0.010 0.000 2.741 267 L HA 0.154 4.494 4.340 -0.000 0.000 0.237 267 L C 0.290 177.228 176.870 0.113 0.000 1.178 267 L CA -0.506 54.256 54.840 -0.131 0.000 0.973 267 L CB -0.693 41.209 42.059 -0.263 0.000 1.255 267 L HN 0.150 nan 8.230 nan 0.000 0.498 268 H N -1.040 118.063 119.070 0.056 0.000 3.001 268 H HA -0.078 4.478 4.556 -0.000 0.000 0.334 268 H C 0.765 176.093 175.328 -0.001 0.000 1.034 268 H CA 0.882 56.945 56.048 0.024 0.000 1.420 268 H CB 0.515 30.287 29.762 0.016 0.000 1.405 268 H HN 0.057 nan 8.280 nan 0.000 0.593 269 Y N 1.324 121.402 120.300 -0.370 0.000 2.109 269 Y HA -0.180 4.370 4.550 -0.000 0.000 0.285 269 Y C 1.393 176.672 175.900 -1.035 0.000 1.131 269 Y CA 1.263 59.076 58.100 -0.477 0.000 1.121 269 Y CB 0.116 38.430 38.460 -0.245 0.000 0.987 269 Y HN 0.648 nan 8.280 nan 0.000 0.495 270 D N 1.432 121.430 120.400 -0.669 0.000 2.389 270 D HA -0.025 4.615 4.640 -0.000 0.000 0.263 270 D C -1.813 174.314 176.300 -0.287 0.000 1.255 270 D CA -1.567 51.996 54.000 -0.728 0.000 0.914 270 D CB 0.983 41.708 40.800 -0.125 0.000 1.116 270 D HN 0.115 nan 8.370 nan 0.000 0.502 271 P HA -0.106 nan 4.420 nan 0.000 0.225 271 P C 0.528 177.818 177.300 -0.017 0.000 1.148 271 P CA 0.867 63.905 63.100 -0.103 0.000 0.779 271 P CB 0.276 31.937 31.700 -0.065 0.000 0.780 272 N N -0.265 118.435 118.700 0.000 0.000 2.409 272 N HA -0.050 4.690 4.740 -0.000 0.000 0.179 272 N C 1.314 176.830 175.510 0.010 0.000 1.032 272 N CA 0.641 53.704 53.050 0.023 0.000 0.898 272 N CB 0.017 38.533 38.487 0.049 0.000 0.971 272 N HN 0.010 nan 8.380 nan 0.000 0.441 273 K N 0.378 120.784 120.400 0.010 0.000 2.374 273 K HA 0.128 4.448 4.320 -0.000 0.000 0.202 273 K C 0.020 176.511 176.600 -0.183 0.000 1.040 273 K CA -0.142 56.093 56.287 -0.087 0.000 1.085 273 K CB 0.574 33.006 32.500 -0.113 0.000 0.873 273 K HN 0.102 nan 8.250 nan 0.000 0.539 274 R N 1.902 122.396 120.500 -0.010 0.000 2.449 274 R HA 0.141 4.481 4.340 -0.000 0.000 0.296 274 R C 0.160 176.474 176.300 0.023 0.000 1.047 274 R CA -0.121 56.008 56.100 0.048 0.000 1.018 274 R CB 0.133 30.511 30.300 0.130 0.000 0.962 274 R HN 0.070 nan 8.270 nan 0.000 0.428 275 I N 3.621 124.205 120.570 0.023 0.000 2.948 275 I HA -0.152 4.018 4.170 -0.000 0.000 0.303 275 I C 0.290 176.456 176.117 0.081 0.000 1.224 275 I CA 0.776 62.104 61.300 0.047 0.000 1.442 275 I CB 0.630 38.672 38.000 0.070 0.000 1.328 275 I HN 0.821 nan 8.210 nan 0.000 0.578 276 S N 5.762 121.513 115.700 0.085 0.000 2.652 276 S HA 0.491 4.961 4.470 -0.000 0.000 0.270 276 S C 0.965 175.637 174.600 0.120 0.000 1.243 276 S CA -0.278 57.989 58.200 0.111 0.000 0.999 276 S CB 1.699 64.959 63.200 0.100 0.000 0.973 276 S HN 0.804 nan 8.310 nan 0.000 0.544 277 A N 1.520 124.421 122.820 0.135 0.000 1.902 277 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 277 A C 2.159 179.780 177.584 0.062 0.000 1.181 277 A CA 1.801 53.885 52.037 0.078 0.000 0.623 277 A CB -1.003 18.014 19.000 0.028 0.000 0.818 277 A HN 0.942 nan 8.150 nan 0.000 0.443 278 K N -0.483 119.963 120.400 0.076 0.000 2.020 278 K HA -0.187 4.133 4.320 -0.000 0.000 0.212 278 K C 2.135 178.786 176.600 0.085 0.000 1.050 278 K CA 1.520 57.847 56.287 0.066 0.000 0.929 278 K CB -0.324 32.217 32.500 0.069 0.000 0.714 278 K HN 0.411 nan 8.250 nan 0.000 0.443 279 A N 0.494 123.373 122.820 0.100 0.000 1.968 279 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 279 A C 2.186 179.877 177.584 0.178 0.000 1.169 279 A CA 1.506 53.614 52.037 0.118 0.000 0.638 279 A CB -0.480 18.578 19.000 0.097 0.000 0.812 279 A HN 0.464 nan 8.150 nan 0.000 0.446 280 A N -0.128 122.805 122.820 0.188 0.000 2.015 280 A HA 0.024 4.344 4.320 -0.000 0.000 0.219 280 A C 1.981 179.816 177.584 0.419 0.000 1.163 280 A CA 1.211 53.419 52.037 0.286 0.000 0.646 280 A CB -0.540 18.595 19.000 0.224 0.000 0.806 280 A HN 0.468 nan 8.150 nan 0.000 0.448 281 L N -1.214 120.152 121.223 0.237 0.000 2.362 281 L HA -0.106 4.234 4.340 -0.000 0.000 0.219 281 L C 2.331 179.425 176.870 0.373 0.000 1.134 281 L CA 0.798 55.760 54.840 0.203 0.000 0.807 281 L CB -0.208 41.853 42.059 0.003 0.000 0.927 281 L HN 0.431 nan 8.230 nan 0.000 0.447 282 A N -2.612 120.402 122.820 0.323 0.000 2.465 282 A HA 0.049 4.369 4.320 -0.000 0.000 0.255 282 A C 0.573 178.320 177.584 0.272 0.000 1.274 282 A CA -0.320 51.874 52.037 0.261 0.000 0.920 282 A CB -0.385 18.710 19.000 0.159 0.000 1.033 282 A HN 0.236 nan 8.150 nan 0.000 0.516 283 H N 1.606 120.859 119.070 0.306 0.000 2.764 283 H HA 0.119 4.675 4.556 -0.000 0.000 0.341 283 H C -1.583 173.858 175.328 0.187 0.000 1.072 283 H CA -1.164 55.016 56.048 0.221 0.000 1.444 283 H CB 1.380 31.267 29.762 0.209 0.000 1.458 283 H HN 0.089 nan 8.280 nan 0.000 0.572 284 P HA -0.200 nan 4.420 nan 0.000 0.222 284 P C 1.463 178.863 177.300 0.165 0.000 1.142 284 P CA 0.756 63.898 63.100 0.070 0.000 0.788 284 P CB -0.242 31.439 31.700 -0.031 0.000 0.767 285 F N 0.358 120.399 119.950 0.151 0.000 2.202 285 F HA -0.128 4.399 4.527 -0.000 0.000 0.301 285 F C 1.367 176.964 175.800 -0.338 0.000 1.082 285 F CA 1.312 59.212 58.000 -0.165 0.000 1.313 285 F CB -0.599 38.134 39.000 -0.446 0.000 1.024 285 F HN -0.240 nan 8.300 nan 0.000 0.495 286 F N -0.031 119.924 119.950 0.008 0.000 2.660 286 F HA 0.188 4.715 4.527 -0.000 0.000 0.302 286 F C 1.963 177.625 175.800 -0.230 0.000 1.103 286 F CA -0.130 57.741 58.000 -0.215 0.000 1.340 286 F CB -0.946 38.004 39.000 -0.083 0.000 1.048 286 F HN -0.016 nan 8.300 nan 0.000 0.551 287 Q N 0.555 120.341 119.800 -0.023 0.000 2.170 287 Q HA -0.184 4.156 4.340 -0.000 0.000 0.203 287 Q C 0.843 176.790 176.000 -0.088 0.000 0.976 287 Q CA 1.645 57.428 55.803 -0.034 0.000 0.858 287 Q CB -0.090 28.636 28.738 -0.020 0.000 0.907 287 Q HN 0.460 nan 8.270 nan 0.000 0.433 288 D N -1.050 119.268 120.400 -0.137 0.000 2.593 288 D HA 0.039 4.679 4.640 -0.000 0.000 0.241 288 D C -0.034 176.161 176.300 -0.175 0.000 1.257 288 D CA -0.309 53.609 54.000 -0.137 0.000 0.828 288 D CB -0.165 40.564 40.800 -0.118 0.000 1.049 288 D HN -0.123 nan 8.370 nan 0.000 0.490 289 V N 1.694 121.468 119.914 -0.232 0.000 2.599 289 V HA 0.295 4.415 4.120 -0.000 0.000 0.300 289 V C 0.462 176.430 176.094 -0.211 0.000 1.034 289 V CA 0.848 62.983 62.300 -0.275 0.000 1.115 289 V CB 0.474 31.983 31.823 -0.524 0.000 0.934 289 V HN 0.592 nan 8.190 nan 0.000 0.485 290 T N 3.549 118.016 114.554 -0.145 0.000 2.807 290 T HA 0.492 4.842 4.350 -0.000 0.000 0.277 290 T C -0.337 174.327 174.700 -0.060 0.000 1.006 290 T CA -0.853 61.191 62.100 -0.092 0.000 1.006 290 T CB 1.575 70.400 68.868 -0.073 0.000 1.274 290 T HN 0.576 nan 8.240 nan 0.000 0.569 291 K N 2.046 122.425 120.400 -0.034 0.000 2.606 291 K HA 0.385 4.705 4.320 -0.000 0.000 0.196 291 K C -2.609 173.977 176.600 -0.024 0.000 1.048 291 K CA -1.789 54.492 56.287 -0.011 0.000 1.017 291 K CB 0.358 32.867 32.500 0.015 0.000 1.413 291 K HN 0.429 nan 8.250 nan 0.000 0.568 292 P HA 0.027 nan 4.420 nan 0.000 0.274 292 P C -0.656 176.615 177.300 -0.047 0.000 1.237 292 P CA -0.638 62.432 63.100 -0.050 0.000 0.793 292 P CB 0.797 32.455 31.700 -0.069 0.000 0.977 293 V N -0.741 119.157 119.914 -0.026 0.000 2.439 293 V HA 0.564 4.684 4.120 -0.000 0.000 0.282 293 V C -2.144 173.948 176.094 -0.005 0.000 1.039 293 V CA -2.063 60.226 62.300 -0.018 0.000 0.913 293 V CB 0.600 32.418 31.823 -0.008 0.000 0.983 293 V HN 0.459 nan 8.190 nan 0.000 0.460 294 P HA 0.261 nan 4.420 nan 0.000 0.276 294 P C -1.143 176.218 177.300 0.101 0.000 1.252 294 P CA -0.099 63.010 63.100 0.015 0.000 0.802 294 P CB 0.544 32.094 31.700 -0.250 0.000 1.035 295 H N 0.967 120.130 119.070 0.155 0.000 2.641 295 H HA 0.434 4.990 4.556 -0.000 0.000 0.295 295 H C -0.634 174.821 175.328 0.212 0.000 1.070 295 H CA -0.353 55.779 56.048 0.140 0.000 1.257 295 H CB -0.587 29.252 29.762 0.129 0.000 1.393 295 H HN 0.165 nan 8.280 nan 0.000 0.464 296 L N 5.299 126.346 121.223 -0.293 0.000 2.322 296 L HA 0.517 4.857 4.340 -0.000 0.000 0.279 296 L C 0.743 177.427 176.870 -0.311 0.000 1.036 296 L CA -0.918 53.806 54.840 -0.194 0.000 0.807 296 L CB 1.631 43.603 42.059 -0.146 0.000 1.226 296 L HN 0.598 nan 8.230 nan 0.000 0.433 297 R N 0.000 120.426 120.500 -0.123 0.000 2.786 297 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 297 R CA 0.000 56.059 56.100 -0.069 0.000 0.921 297 R CB 0.000 30.311 30.300 0.018 0.000 0.687 297 R HN 0.000 nan 8.270 nan 0.000 0.535