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 2c5x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLDTE TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA 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 0.000 176.344 176.300 0.073 0.000 1.140 1 M CA 0.000 55.374 55.300 0.124 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 E N 1.622 121.829 120.200 0.012 0.000 2.147 2 E HA -0.126 4.225 4.350 0.001 0.000 0.199 2 E C 1.118 177.657 176.600 -0.102 0.000 1.005 2 E CA 1.529 57.906 56.400 -0.039 0.000 0.810 2 E CB -0.026 29.646 29.700 -0.047 0.000 0.736 2 E HN 0.435 nan 8.360 nan 0.000 0.460 3 N N -0.464 118.108 118.700 -0.214 0.000 2.214 3 N HA 0.085 4.826 4.740 0.001 0.000 0.214 3 N C -0.845 174.278 175.510 -0.645 0.000 1.132 3 N CA 0.103 52.913 53.050 -0.400 0.000 0.856 3 N CB 0.519 38.719 38.487 -0.477 0.000 1.020 3 N HN 0.017 nan 8.380 nan 0.000 0.509 4 F N 0.983 120.866 119.950 -0.111 0.000 2.443 4 F HA 0.345 4.872 4.527 0.001 0.000 0.335 4 F C 0.668 176.392 175.800 -0.126 0.000 1.104 4 F CA -0.990 56.933 58.000 -0.128 0.000 1.013 4 F CB 1.411 40.306 39.000 -0.175 0.000 1.136 4 F HN -0.227 nan 8.300 nan 0.000 0.470 5 Q N 4.015 123.858 119.800 0.072 0.000 2.368 5 Q HA 0.275 4.616 4.340 0.001 0.000 0.263 5 Q C -0.979 175.019 176.000 -0.003 0.000 1.009 5 Q CA -0.575 55.230 55.803 0.003 0.000 0.818 5 Q CB 0.887 29.613 28.738 -0.020 0.000 1.239 5 Q HN 0.469 nan 8.270 nan 0.000 0.464 6 K N 2.902 123.267 120.400 -0.059 0.000 2.368 6 K HA 0.151 4.472 4.320 0.001 0.000 0.282 6 K C -0.005 176.574 176.600 -0.034 0.000 1.035 6 K CA -0.137 56.088 56.287 -0.104 0.000 0.973 6 K CB 1.386 33.719 32.500 -0.279 0.000 0.957 6 K HN 0.475 nan 8.250 nan 0.000 0.474 7 V N 1.887 121.813 119.914 0.021 0.000 3.151 7 V HA -0.026 4.094 4.120 0.001 0.000 0.241 7 V C 0.002 176.142 176.094 0.076 0.000 1.173 7 V CA 0.813 63.130 62.300 0.028 0.000 1.154 7 V CB 0.158 31.979 31.823 -0.003 0.000 0.898 7 V HN 0.991 nan 8.190 nan 0.000 0.473 8 E N -0.105 120.185 120.200 0.152 0.000 2.393 8 E HA 0.254 4.604 4.350 0.001 0.000 0.282 8 E C -0.980 175.768 176.600 0.247 0.000 1.096 8 E CA -0.921 55.594 56.400 0.191 0.000 0.866 8 E CB 1.067 30.832 29.700 0.108 0.000 1.232 8 E HN 0.171 nan 8.360 nan 0.000 0.431 9 K N 2.982 123.497 120.400 0.191 0.000 2.382 9 K HA 0.240 4.560 4.320 0.001 0.000 0.275 9 K C 0.558 177.121 176.600 -0.063 0.000 1.009 9 K CA -0.003 56.217 56.287 -0.112 0.000 0.970 9 K CB 0.496 32.876 32.500 -0.200 0.000 0.934 9 K HN 0.689 nan 8.250 nan 0.000 0.479 10 I N -0.360 120.148 120.570 -0.104 0.000 3.994 10 I HA 0.462 4.633 4.170 0.001 0.000 0.323 10 I C -0.009 176.069 176.117 -0.065 0.000 1.501 10 I CA -0.450 60.831 61.300 -0.033 0.000 1.112 10 I CB 0.501 38.526 38.000 0.042 0.000 1.254 10 I HN 0.784 nan 8.210 nan 0.000 0.495 11 G N 1.217 109.948 108.800 -0.114 0.000 2.358 11 G HA2 0.281 4.241 3.960 0.001 0.000 0.303 11 G HA3 0.281 4.241 3.960 0.001 0.000 0.303 11 G C -1.823 173.005 174.900 -0.121 0.000 1.537 11 G CA -0.706 44.337 45.100 -0.095 0.000 0.928 11 G HN 0.212 nan 8.290 nan 0.000 0.656 12 E N -1.009 119.136 120.200 -0.093 0.000 2.259 12 E HA 0.766 5.116 4.350 0.001 0.000 0.257 12 E C 1.016 177.577 176.600 -0.066 0.000 0.998 12 E CA 0.104 56.456 56.400 -0.081 0.000 0.866 12 E CB 1.756 31.412 29.700 -0.074 0.000 1.220 12 E HN 0.835 nan 8.360 nan 0.000 0.415 13 G N -0.845 107.924 108.800 -0.052 0.000 2.633 13 G HA2 0.293 4.254 3.960 0.001 0.000 0.198 13 G HA3 0.293 4.254 3.960 0.001 0.000 0.198 13 G C -0.497 174.377 174.900 -0.043 0.000 1.198 13 G CA 0.437 45.511 45.100 -0.044 0.000 0.685 13 G HN 0.526 nan 8.290 nan 0.000 0.868 14 T N -1.994 112.535 114.554 -0.042 0.000 3.247 14 T HA 0.129 4.480 4.350 0.001 0.000 0.395 14 T C -0.578 174.123 174.700 0.003 0.000 1.772 14 T CA -1.005 61.077 62.100 -0.030 0.000 1.117 14 T CB 0.169 69.068 68.868 0.052 0.000 1.626 14 T HN 0.270 nan 8.240 nan 0.000 0.481 15 Y N 0.923 121.230 120.300 0.011 0.000 2.977 15 Y HA 0.140 4.691 4.550 0.001 0.000 0.230 15 Y C 1.376 177.286 175.900 0.017 0.000 0.950 15 Y CA 1.857 59.965 58.100 0.013 0.000 0.853 15 Y CB -1.238 37.232 38.460 0.017 0.000 0.981 15 Y HN 1.254 nan 8.280 nan 0.000 0.486 16 G N -1.559 107.285 108.800 0.072 0.000 2.386 16 G HA2 0.339 4.300 3.960 0.001 0.000 0.302 16 G HA3 0.339 4.300 3.960 0.001 0.000 0.302 16 G C -1.584 173.327 174.900 0.018 0.000 1.629 16 G CA -0.563 44.581 45.100 0.072 0.000 0.917 16 G HN 0.436 nan 8.290 nan 0.000 0.676 17 V N 0.872 120.789 119.914 0.005 0.000 2.785 17 V HA 0.778 4.899 4.120 0.001 0.000 0.300 17 V C -0.064 175.963 176.094 -0.112 0.000 1.062 17 V CA -0.482 61.748 62.300 -0.116 0.000 1.029 17 V CB 1.549 33.230 31.823 -0.236 0.000 1.024 17 V HN 0.889 nan 8.190 nan 0.000 0.477 18 V N 7.160 126.960 119.914 -0.189 0.000 2.370 18 V HA 0.427 4.548 4.120 0.001 0.000 0.279 18 V C -0.786 175.164 176.094 -0.240 0.000 1.029 18 V CA -0.438 61.802 62.300 -0.099 0.000 0.870 18 V CB 0.815 32.605 31.823 -0.054 0.000 0.984 18 V HN 0.842 nan 8.190 nan 0.000 0.451 19 Y N 2.554 122.900 120.300 0.077 0.000 2.334 19 Y HA 0.423 4.974 4.550 0.001 0.000 0.328 19 Y C 0.601 176.544 175.900 0.071 0.000 1.130 19 Y CA -1.083 57.052 58.100 0.059 0.000 1.163 19 Y CB 0.803 39.283 38.460 0.032 0.000 1.207 19 Y HN 0.473 nan 8.280 nan 0.000 0.471 20 K N 1.957 122.486 120.400 0.214 0.000 2.451 20 K HA 0.493 4.814 4.320 0.001 0.000 0.280 20 K C -0.656 175.982 176.600 0.063 0.000 1.020 20 K CA 0.242 56.597 56.287 0.112 0.000 1.008 20 K CB 0.084 32.608 32.500 0.039 0.000 0.917 20 K HN 0.891 nan 8.250 nan 0.000 0.478 21 A N 3.777 126.579 122.820 -0.029 0.000 2.601 21 A HA 0.566 4.887 4.320 0.001 0.000 0.291 21 A C -1.609 175.972 177.584 -0.005 0.000 1.075 21 A CA -1.023 51.008 52.037 -0.011 0.000 0.671 21 A CB 1.297 20.292 19.000 -0.009 0.000 1.277 21 A HN 0.865 nan 8.150 nan 0.000 0.417 22 R N 1.166 121.705 120.500 0.066 0.000 2.628 22 R HA 0.559 4.899 4.340 0.001 0.000 0.288 22 R C -1.139 175.227 176.300 0.110 0.000 0.980 22 R CA -0.697 55.437 56.100 0.056 0.000 0.891 22 R CB 1.485 31.767 30.300 -0.029 0.000 1.188 22 R HN 0.689 nan 8.270 nan 0.000 0.450 23 N N 3.117 121.853 118.700 0.061 0.000 2.430 23 N HA 0.045 4.786 4.740 0.001 0.000 0.265 23 N C -0.306 175.078 175.510 -0.211 0.000 1.100 23 N CA -0.020 52.888 53.050 -0.236 0.000 0.961 23 N CB 1.426 39.764 38.487 -0.247 0.000 1.075 23 N HN 0.774 nan 8.380 nan 0.000 0.478 24 K N 2.917 123.162 120.400 -0.257 0.000 2.296 24 K HA 0.071 4.392 4.320 0.001 0.000 0.200 24 K C 1.323 177.838 176.600 -0.141 0.000 1.048 24 K CA 0.723 56.917 56.287 -0.155 0.000 0.966 24 K CB 0.273 32.688 32.500 -0.142 0.000 0.754 24 K HN 0.535 nan 8.250 nan 0.000 0.466 25 L N 0.014 121.129 121.223 -0.181 0.000 2.202 25 L HA -0.061 4.279 4.340 0.001 0.000 0.205 25 L C 2.365 179.175 176.870 -0.099 0.000 1.083 25 L CA 1.162 55.922 54.840 -0.133 0.000 0.790 25 L CB -0.283 41.690 42.059 -0.142 0.000 0.942 25 L HN 0.207 nan 8.230 nan 0.000 0.452 26 T N -4.178 110.315 114.554 -0.102 0.000 3.060 26 T HA 0.201 4.551 4.350 0.001 0.000 0.249 26 T C 1.620 176.291 174.700 -0.049 0.000 1.079 26 T CA 0.468 62.530 62.100 -0.064 0.000 1.013 26 T CB 0.496 69.332 68.868 -0.053 0.000 0.975 26 T HN 0.407 nan 8.240 nan 0.000 0.518 27 G N 1.828 110.593 108.800 -0.059 0.000 2.238 27 G HA2 -0.376 3.585 3.960 0.001 0.000 0.270 27 G HA3 -0.376 3.585 3.960 0.001 0.000 0.270 27 G C -0.036 174.845 174.900 -0.031 0.000 0.977 27 G CA 0.632 45.705 45.100 -0.044 0.000 0.639 27 G HN 0.959 nan 8.290 nan 0.000 0.544 28 E N 0.485 120.674 120.200 -0.018 0.000 2.465 28 E HA 0.294 4.644 4.350 0.001 0.000 0.260 28 E C 0.520 177.118 176.600 -0.004 0.000 0.980 28 E CA -0.371 56.030 56.400 0.002 0.000 0.927 28 E CB 0.493 30.210 29.700 0.027 0.000 0.934 28 E HN 0.159 nan 8.360 nan 0.000 0.459 29 V N 5.705 125.588 119.914 -0.052 0.000 2.614 29 V HA 0.246 4.367 4.120 0.001 0.000 0.291 29 V C 0.362 176.401 176.094 -0.092 0.000 1.049 29 V CA 0.102 62.305 62.300 -0.161 0.000 1.038 29 V CB 0.932 32.522 31.823 -0.387 0.000 0.980 29 V HN 0.595 nan 8.190 nan 0.000 0.481 30 V N 2.233 122.096 119.914 -0.085 0.000 3.181 30 V HA 1.021 5.142 4.120 0.001 0.000 0.308 30 V C -0.455 175.717 176.094 0.130 0.000 1.214 30 V CA -0.877 61.470 62.300 0.078 0.000 1.053 30 V CB 2.118 33.975 31.823 0.057 0.000 1.069 30 V HN 1.075 nan 8.190 nan 0.000 0.441 31 A N 2.376 125.342 122.820 0.244 0.000 2.291 31 A HA 0.817 5.137 4.320 0.001 0.000 0.311 31 A C -0.730 176.979 177.584 0.207 0.000 1.224 31 A CA -0.562 51.634 52.037 0.265 0.000 0.821 31 A CB 0.563 19.742 19.000 0.299 0.000 1.172 31 A HN 0.955 nan 8.150 nan 0.000 0.494 32 L N 2.305 123.615 121.223 0.146 0.000 2.289 32 L HA 0.408 4.748 4.340 0.001 0.000 0.285 32 L C 0.374 177.405 176.870 0.268 0.000 1.049 32 L CA -0.403 54.511 54.840 0.123 0.000 0.804 32 L CB 1.594 43.647 42.059 -0.009 0.000 1.195 32 L HN 0.722 nan 8.230 nan 0.000 0.428 33 K N 4.444 125.032 120.400 0.314 0.000 2.263 33 K HA 0.259 4.580 4.320 0.001 0.000 0.272 33 K C -0.600 176.196 176.600 0.327 0.000 1.033 33 K CA -0.621 55.843 56.287 0.295 0.000 0.884 33 K CB 0.988 33.687 32.500 0.331 0.000 1.107 33 K HN 0.382 nan 8.250 nan 0.000 0.460 34 K N 6.043 126.638 120.400 0.325 0.000 2.248 34 K HA 0.273 4.593 4.320 0.001 0.000 0.281 34 K C -0.475 176.154 176.600 0.048 0.000 1.054 34 K CA -0.541 55.856 56.287 0.184 0.000 0.903 34 K CB 0.637 33.370 32.500 0.388 0.000 1.077 34 K HN 0.572 nan 8.250 nan 0.000 0.474 35 I N 5.692 126.219 120.570 -0.073 0.000 2.321 35 I HA 0.207 4.377 4.170 0.001 0.000 0.291 35 I C 0.581 176.678 176.117 -0.034 0.000 0.998 35 I CA -0.904 60.394 61.300 -0.004 0.000 1.227 35 I CB 1.219 39.230 38.000 0.018 0.000 1.368 35 I HN 0.538 nan 8.210 nan 0.000 0.466 36 R N 4.971 125.497 120.500 0.044 0.000 4.478 36 R HA -0.087 4.254 4.340 0.001 0.000 0.228 36 R C -0.722 175.591 176.300 0.021 0.000 0.457 36 R CA -0.060 56.074 56.100 0.058 0.000 0.951 36 R CB -0.712 29.677 30.300 0.149 0.000 0.917 36 R HN 0.367 nan 8.270 nan 0.000 0.295 37 L N 3.805 125.014 121.223 -0.024 0.000 2.360 37 L HA 0.097 4.438 4.340 0.001 0.000 0.265 37 L C -0.226 176.629 176.870 -0.026 0.000 1.066 37 L CA -0.594 54.224 54.840 -0.037 0.000 0.929 37 L CB 0.858 42.877 42.059 -0.067 0.000 1.306 37 L HN 0.362 nan 8.230 nan 0.000 0.434 38 D N 1.743 122.136 120.400 -0.011 0.000 2.398 38 D HA -0.037 4.604 4.640 0.001 0.000 0.250 38 D C 0.307 176.596 176.300 -0.017 0.000 1.287 38 D CA 0.077 54.073 54.000 -0.006 0.000 0.992 38 D CB 0.525 41.330 40.800 0.009 0.000 1.071 38 D HN 0.466 nan 8.370 nan 0.000 0.514 39 T N 2.597 117.138 114.554 -0.021 0.000 3.473 39 T HA 0.061 4.411 4.350 0.001 0.000 0.247 39 T C 1.022 175.713 174.700 -0.016 0.000 1.010 39 T CA 0.244 62.330 62.100 -0.024 0.000 0.940 39 T CB -0.127 68.721 68.868 -0.032 0.000 1.068 39 T HN 0.648 nan 8.240 nan 0.000 0.604 40 E N -0.688 119.505 120.200 -0.011 0.000 2.502 40 E HA 0.087 4.438 4.350 0.001 0.000 0.206 40 E C 1.700 178.297 176.600 -0.004 0.000 0.821 40 E CA 0.140 56.536 56.400 -0.007 0.000 1.354 40 E CB -0.241 29.456 29.700 -0.004 0.000 1.336 40 E HN 0.057 nan 8.360 nan 0.000 0.675 41 T N -0.278 114.275 114.554 -0.003 0.000 2.781 41 T HA 0.111 4.461 4.350 0.001 0.000 0.252 41 T C 1.001 175.696 174.700 -0.009 0.000 1.039 41 T CA 1.352 63.452 62.100 -0.001 0.000 1.147 41 T CB -0.016 68.857 68.868 0.009 0.000 0.865 41 T HN 0.019 nan 8.240 nan 0.000 0.423 42 E N -0.936 119.252 120.200 -0.021 0.000 2.603 42 E HA 0.320 4.670 4.350 0.001 0.000 0.224 42 E C 0.985 177.554 176.600 -0.051 0.000 0.896 42 E CA 0.579 56.957 56.400 -0.038 0.000 1.224 42 E CB 0.890 30.561 29.700 -0.048 0.000 1.206 42 E HN 0.482 nan 8.360 nan 0.000 0.576 43 G N 0.989 109.764 108.800 -0.043 0.000 2.552 43 G HA2 -0.327 3.633 3.960 0.001 0.000 0.265 43 G HA3 -0.327 3.633 3.960 0.001 0.000 0.265 43 G C -0.011 174.852 174.900 -0.062 0.000 1.234 43 G CA -0.019 45.058 45.100 -0.039 0.000 0.944 43 G HN 0.095 nan 8.290 nan 0.000 0.568 44 V N 4.215 124.102 119.914 -0.046 0.000 2.530 44 V HA 0.440 4.560 4.120 0.001 0.000 0.282 44 V C -0.985 175.033 176.094 -0.125 0.000 1.048 44 V CA -0.415 61.849 62.300 -0.060 0.000 0.997 44 V CB 1.083 32.893 31.823 -0.021 0.000 0.987 44 V HN 0.738 nan 8.190 nan 0.000 0.477 45 P HA 0.120 nan 4.420 nan 0.000 0.272 45 P C 0.781 177.986 177.300 -0.159 0.000 1.223 45 P CA -0.190 62.718 63.100 -0.320 0.000 0.784 45 P CB 0.762 32.063 31.700 -0.664 0.000 0.923 46 S N 0.294 115.921 115.700 -0.121 0.000 2.447 46 S HA -0.143 4.327 4.470 0.001 0.000 0.233 46 S C 1.625 176.226 174.600 0.002 0.000 1.006 46 S CA 1.589 59.764 58.200 -0.041 0.000 0.957 46 S CB -1.680 61.508 63.200 -0.020 0.000 0.773 46 S HN 0.643 nan 8.310 nan 0.000 0.507 47 T N 1.379 115.945 114.554 0.019 0.000 2.701 47 T HA 0.101 4.452 4.350 0.001 0.000 0.263 47 T C 2.111 176.848 174.700 0.062 0.000 1.040 47 T CA 1.065 63.207 62.100 0.070 0.000 1.147 47 T CB -1.034 67.913 68.868 0.132 0.000 0.865 47 T HN 0.529 nan 8.240 nan 0.000 0.426 48 A N 1.771 124.614 122.820 0.039 0.000 1.933 48 A HA 0.036 4.357 4.320 0.001 0.000 0.218 48 A C 2.373 179.972 177.584 0.024 0.000 1.175 48 A CA 1.300 53.364 52.037 0.045 0.000 0.628 48 A CB -0.801 18.211 19.000 0.019 0.000 0.814 48 A HN 0.446 nan 8.150 nan 0.000 0.444 49 I N -0.144 120.425 120.570 -0.001 0.000 2.264 49 I HA -0.217 3.954 4.170 0.001 0.000 0.248 49 I C 2.500 178.629 176.117 0.020 0.000 1.111 49 I CA 1.475 62.773 61.300 -0.004 0.000 1.382 49 I CB -1.379 36.614 38.000 -0.013 0.000 1.060 49 I HN 0.322 nan 8.210 nan 0.000 0.418 50 R N 0.657 121.181 120.500 0.040 0.000 2.070 50 R HA -0.177 4.164 4.340 0.001 0.000 0.227 50 R C 2.220 178.575 176.300 0.091 0.000 1.147 50 R CA 1.508 57.646 56.100 0.064 0.000 0.924 50 R CB -0.652 29.689 30.300 0.069 0.000 0.827 50 R HN 0.326 nan 8.270 nan 0.000 0.431 51 E N 0.759 121.030 120.200 0.117 0.000 2.113 51 E HA -0.289 4.062 4.350 0.001 0.000 0.210 51 E C 1.768 178.429 176.600 0.102 0.000 1.040 51 E CA 2.139 58.637 56.400 0.164 0.000 0.847 51 E CB -0.220 29.590 29.700 0.183 0.000 0.755 51 E HN 0.298 nan 8.360 nan 0.000 0.459 52 I N 0.474 121.082 120.570 0.063 0.000 2.110 52 I HA -0.286 3.885 4.170 0.001 0.000 0.236 52 I C 2.669 178.785 176.117 -0.002 0.000 1.068 52 I CA 1.443 62.750 61.300 0.012 0.000 1.333 52 I CB -0.405 37.581 38.000 -0.024 0.000 1.054 52 I HN 0.222 nan 8.210 nan 0.000 0.402 53 S N 1.613 117.316 115.700 0.006 0.000 2.359 53 S HA -0.179 4.292 4.470 0.001 0.000 0.224 53 S C 1.965 176.576 174.600 0.019 0.000 1.035 53 S CA 1.157 59.359 58.200 0.004 0.000 1.018 53 S CB -1.100 62.106 63.200 0.010 0.000 0.876 53 S HN 0.319 nan 8.310 nan 0.000 0.448 54 L N 0.502 121.754 121.223 0.047 0.000 1.951 54 L HA -0.157 4.184 4.340 0.001 0.000 0.222 54 L C 2.628 179.497 176.870 -0.002 0.000 1.078 54 L CA 1.306 56.187 54.840 0.069 0.000 0.778 54 L CB -1.052 41.108 42.059 0.167 0.000 0.893 54 L HN 0.263 nan 8.230 nan 0.000 0.436 55 L N 0.098 121.276 121.223 -0.076 0.000 2.081 55 L HA -0.202 4.139 4.340 0.001 0.000 0.212 55 L C 2.550 179.354 176.870 -0.109 0.000 1.080 55 L CA 1.623 56.350 54.840 -0.188 0.000 0.754 55 L CB -0.992 40.969 42.059 -0.162 0.000 0.893 55 L HN 0.222 nan 8.230 nan 0.000 0.433 56 K N -0.082 120.279 120.400 -0.065 0.000 2.362 56 K HA -0.182 4.139 4.320 0.001 0.000 0.202 56 K C 1.576 178.162 176.600 -0.024 0.000 1.045 56 K CA 1.207 57.463 56.287 -0.051 0.000 0.936 56 K CB 0.132 32.608 32.500 -0.041 0.000 0.747 56 K HN 0.569 nan 8.250 nan 0.000 0.467 57 E N -0.455 119.744 120.200 -0.002 0.000 2.389 57 E HA 0.096 4.447 4.350 0.001 0.000 0.199 57 E C 0.084 176.720 176.600 0.060 0.000 0.978 57 E CA -0.097 56.330 56.400 0.045 0.000 0.912 57 E CB 0.393 30.144 29.700 0.085 0.000 0.907 57 E HN 0.129 nan 8.360 nan 0.000 0.494 58 L N 2.746 123.968 121.223 -0.001 0.000 2.261 58 L HA 0.306 4.647 4.340 0.001 0.000 0.289 58 L C -0.053 176.694 176.870 -0.205 0.000 1.059 58 L CA -0.278 54.531 54.840 -0.052 0.000 0.816 58 L CB 0.148 42.148 42.059 -0.099 0.000 1.191 58 L HN 0.035 nan 8.230 nan 0.000 0.431 59 N N 4.040 122.583 118.700 -0.262 0.000 2.410 59 N HA 0.439 5.179 4.740 0.001 0.000 0.287 59 N C -1.371 173.949 175.510 -0.316 0.000 1.044 59 N CA -0.488 52.430 53.050 -0.220 0.000 0.881 59 N CB 1.869 40.302 38.487 -0.090 0.000 1.405 59 N HN 0.834 nan 8.380 nan 0.000 0.490 60 H N 2.176 121.005 119.070 -0.402 0.000 2.871 60 H HA 0.120 4.676 4.556 0.001 0.000 0.251 60 H C -2.597 172.546 175.328 -0.308 0.000 1.311 60 H CA -0.580 55.187 56.048 -0.468 0.000 1.525 60 H CB 1.072 30.248 29.762 -0.977 0.000 1.844 60 H HN 0.292 nan 8.280 nan 0.000 0.474 61 P HA 0.090 nan 4.420 nan 0.000 0.231 61 P C -0.157 177.226 177.300 0.138 0.000 1.168 61 P CA 0.957 64.144 63.100 0.145 0.000 0.779 61 P CB 0.306 32.013 31.700 0.012 0.000 0.844 62 N N -1.414 117.361 118.700 0.124 0.000 2.197 62 N HA 0.193 4.933 4.740 0.001 0.000 0.228 62 N C -0.295 175.079 175.510 -0.226 0.000 1.212 62 N CA -0.060 52.924 53.050 -0.111 0.000 0.883 62 N CB 0.319 38.731 38.487 -0.125 0.000 1.107 62 N HN 0.091 nan 8.380 nan 0.000 0.519 63 I N 0.635 121.042 120.570 -0.270 0.000 2.339 63 I HA 0.247 4.418 4.170 0.001 0.000 0.290 63 I C 0.207 176.230 176.117 -0.156 0.000 0.994 63 I CA -1.188 59.981 61.300 -0.218 0.000 1.191 63 I CB 1.624 39.435 38.000 -0.315 0.000 1.343 63 I HN -0.203 nan 8.210 nan 0.000 0.458 64 V N 6.665 126.506 119.914 -0.122 0.000 2.681 64 V HA -0.106 4.015 4.120 0.001 0.000 0.306 64 V C 0.527 176.614 176.094 -0.011 0.000 1.077 64 V CA 0.699 62.962 62.300 -0.061 0.000 1.224 64 V CB 0.584 32.360 31.823 -0.079 0.000 0.879 64 V HN 0.658 nan 8.190 nan 0.000 0.494 65 K N 4.484 124.903 120.400 0.032 0.000 2.144 65 K HA 0.546 4.867 4.320 0.001 0.000 0.270 65 K C -0.708 175.930 176.600 0.064 0.000 1.005 65 K CA -0.521 55.769 56.287 0.005 0.000 0.932 65 K CB 1.268 33.762 32.500 -0.011 0.000 1.021 65 K HN 0.550 nan 8.250 nan 0.000 0.462 66 L N 5.158 126.346 121.223 -0.058 0.000 2.298 66 L HA 0.313 4.654 4.340 0.001 0.000 0.284 66 L C -0.403 176.326 176.870 -0.235 0.000 1.013 66 L CA 0.231 54.900 54.840 -0.284 0.000 0.824 66 L CB 0.906 42.789 42.059 -0.293 0.000 1.221 66 L HN 0.792 nan 8.230 nan 0.000 0.418 67 L N 2.603 123.679 121.223 -0.246 0.000 2.270 67 L HA 0.345 4.685 4.340 0.001 0.000 0.210 67 L C -0.095 176.706 176.870 -0.115 0.000 1.104 67 L CA 0.455 55.220 54.840 -0.126 0.000 0.804 67 L CB -0.065 41.959 42.059 -0.057 0.000 0.937 67 L HN 0.735 nan 8.230 nan 0.000 0.450 68 D N -1.697 118.604 120.400 -0.165 0.000 2.785 68 D HA 0.173 4.813 4.640 0.001 0.000 0.239 68 D C -1.457 174.775 176.300 -0.114 0.000 1.142 68 D CA -0.296 53.647 54.000 -0.095 0.000 0.734 68 D CB 1.563 42.351 40.800 -0.021 0.000 1.820 68 D HN -0.288 nan 8.370 nan 0.000 0.461 69 V N 3.584 123.460 119.914 -0.063 0.000 2.334 69 V HA 0.488 4.609 4.120 0.001 0.000 0.281 69 V C 0.512 176.641 176.094 0.057 0.000 1.016 69 V CA -0.664 61.619 62.300 -0.028 0.000 0.832 69 V CB 1.113 32.903 31.823 -0.056 0.000 0.999 69 V HN 0.477 nan 8.190 nan 0.000 0.439 70 I N 4.483 125.126 120.570 0.123 0.000 2.301 70 I HA 0.256 4.426 4.170 0.001 0.000 0.292 70 I C -0.038 176.216 176.117 0.228 0.000 1.046 70 I CA -0.269 61.141 61.300 0.183 0.000 1.282 70 I CB 0.341 38.476 38.000 0.225 0.000 1.409 70 I HN 0.620 nan 8.210 nan 0.000 0.484 71 H N 5.930 125.036 119.070 0.060 0.000 2.702 71 H HA 0.242 4.798 4.556 0.001 0.000 0.252 71 H C 0.438 175.784 175.328 0.030 0.000 1.493 71 H CA -0.667 55.396 56.048 0.026 0.000 1.273 71 H CB 0.160 29.927 29.762 0.009 0.000 1.537 71 H HN 0.700 nan 8.280 nan 0.000 0.547 72 T N -0.731 113.794 114.554 -0.048 0.000 3.051 72 T HA 0.033 4.383 4.350 0.001 0.000 0.356 72 T C 1.424 175.995 174.700 -0.215 0.000 1.204 72 T CA -0.325 61.728 62.100 -0.078 0.000 0.990 72 T CB 0.596 69.469 68.868 0.009 0.000 1.628 72 T HN 0.592 nan 8.240 nan 0.000 0.550 73 E N 0.576 120.696 120.200 -0.133 0.000 2.076 73 E HA -0.094 4.256 4.350 0.001 0.000 0.190 73 E C 1.368 177.885 176.600 -0.139 0.000 0.979 73 E CA 0.937 57.251 56.400 -0.142 0.000 0.807 73 E CB -0.042 29.610 29.700 -0.079 0.000 0.761 73 E HN 0.642 nan 8.360 nan 0.000 0.454 74 N N -0.118 118.519 118.700 -0.104 0.000 2.171 74 N HA 0.095 4.835 4.740 0.001 0.000 0.212 74 N C -0.464 174.980 175.510 -0.109 0.000 1.184 74 N CA 0.042 53.041 53.050 -0.085 0.000 0.888 74 N CB 1.231 39.688 38.487 -0.050 0.000 1.038 74 N HN -0.137 nan 8.380 nan 0.000 0.517 75 K N 0.931 121.246 120.400 -0.142 0.000 2.427 75 K HA 0.496 4.816 4.320 0.001 0.000 0.252 75 K C -1.467 174.989 176.600 -0.240 0.000 0.931 75 K CA -0.297 55.847 56.287 -0.238 0.000 0.793 75 K CB 2.881 35.209 32.500 -0.286 0.000 1.211 75 K HN -0.079 nan 8.250 nan 0.000 0.426 76 L N 3.715 124.764 121.223 -0.290 0.000 2.333 76 L HA 0.512 4.853 4.340 0.001 0.000 0.280 76 L C -1.496 175.234 176.870 -0.233 0.000 1.004 76 L CA -0.751 54.025 54.840 -0.107 0.000 0.820 76 L CB 0.840 42.914 42.059 0.026 0.000 1.247 76 L HN 0.692 nan 8.230 nan 0.000 0.416 77 Y N 4.968 125.295 120.300 0.046 0.000 2.331 77 Y HA 0.435 4.986 4.550 0.001 0.000 0.334 77 Y C -0.403 175.468 175.900 -0.048 0.000 0.960 77 Y CA -0.810 57.289 58.100 -0.000 0.000 1.130 77 Y CB 1.870 40.308 38.460 -0.037 0.000 1.164 77 Y HN 0.323 nan 8.280 nan 0.000 0.458 78 L N 5.542 126.845 121.223 0.133 0.000 2.265 78 L HA 0.468 4.809 4.340 0.001 0.000 0.289 78 L C -0.785 175.979 176.870 -0.177 0.000 1.033 78 L CA -1.053 53.737 54.840 -0.084 0.000 0.814 78 L CB 0.909 42.950 42.059 -0.029 0.000 1.203 78 L HN 0.331 nan 8.230 nan 0.000 0.423 79 V N 3.535 123.248 119.914 -0.334 0.000 2.364 79 V HA 0.355 4.476 4.120 0.001 0.000 0.272 79 V C -0.088 175.748 176.094 -0.430 0.000 1.036 79 V CA -0.275 61.851 62.300 -0.290 0.000 0.880 79 V CB 0.539 32.220 31.823 -0.237 0.000 0.991 79 V HN 0.377 nan 8.190 nan 0.000 0.460 80 F N 2.365 122.302 119.950 -0.021 0.000 2.483 80 F HA 0.503 5.031 4.527 0.001 0.000 0.329 80 F C 0.975 176.787 175.800 0.020 0.000 1.064 80 F CA -0.901 57.093 58.000 -0.010 0.000 0.986 80 F CB 1.236 40.227 39.000 -0.014 0.000 1.218 80 F HN 0.671 nan 8.300 nan 0.000 0.484 81 E N 0.903 121.219 120.200 0.193 0.000 2.451 81 E HA 0.121 4.472 4.350 0.001 0.000 0.256 81 E C -1.375 175.343 176.600 0.197 0.000 1.294 81 E CA -0.322 56.170 56.400 0.153 0.000 1.005 81 E CB 0.680 30.436 29.700 0.093 0.000 0.990 81 E HN 0.484 nan 8.360 nan 0.000 0.505 82 F N 0.431 120.367 119.950 -0.023 0.000 2.507 82 F HA 0.519 5.047 4.527 0.001 0.000 0.325 82 F C -1.770 173.917 175.800 -0.189 0.000 1.116 82 F CA -0.927 57.021 58.000 -0.086 0.000 0.930 82 F CB 1.033 39.969 39.000 -0.107 0.000 1.146 82 F HN 0.329 nan 8.300 nan 0.000 0.447 83 L N 5.818 126.324 121.223 -1.195 0.000 2.370 83 L HA 0.408 4.749 4.340 0.001 0.000 0.266 83 L C 0.668 176.870 176.870 -1.113 0.000 1.002 83 L CA -0.641 53.652 54.840 -0.912 0.000 0.818 83 L CB 2.239 44.069 42.059 -0.383 0.000 1.325 83 L HN 0.665 nan 8.230 nan 0.000 0.418 84 H N -0.324 118.414 119.070 -0.554 0.000 2.497 84 H HA 0.185 4.741 4.556 0.001 0.000 0.282 84 H C 0.156 175.353 175.328 -0.218 0.000 1.003 84 H CA 0.297 56.132 56.048 -0.355 0.000 1.307 84 H CB 1.183 30.881 29.762 -0.106 0.000 1.437 84 H HN 0.536 nan 8.280 nan 0.000 0.544 85 Q N 0.876 120.621 119.800 -0.093 0.000 2.943 85 Q HA 0.225 4.565 4.340 0.001 0.000 0.328 85 Q C -1.603 174.329 176.000 -0.114 0.000 0.934 85 Q CA -0.877 54.876 55.803 -0.082 0.000 0.782 85 Q CB 2.561 31.263 28.738 -0.060 0.000 1.470 85 Q HN 0.282 nan 8.270 nan 0.000 0.503 86 D N -0.741 119.616 120.400 -0.072 0.000 2.523 86 D HA 0.214 4.854 4.640 0.001 0.000 0.236 86 D C -0.043 176.237 176.300 -0.032 0.000 1.094 86 D CA -0.706 53.244 54.000 -0.084 0.000 0.942 86 D CB 0.812 41.570 40.800 -0.071 0.000 1.447 86 D HN 0.445 nan 8.370 nan 0.000 0.479 87 L N 0.559 121.748 121.223 -0.057 0.000 2.109 87 L HA 0.040 4.381 4.340 0.001 0.000 0.207 87 L C 2.009 178.933 176.870 0.090 0.000 1.086 87 L CA 1.773 56.621 54.840 0.013 0.000 0.760 87 L CB -0.829 41.185 42.059 -0.075 0.000 0.910 87 L HN 0.633 nan 8.230 nan 0.000 0.437 88 K N 0.509 120.930 120.400 0.035 0.000 1.980 88 K HA -0.283 4.038 4.320 0.001 0.000 0.223 88 K C 2.056 178.704 176.600 0.080 0.000 1.052 88 K CA 2.272 58.591 56.287 0.054 0.000 0.974 88 K CB -0.541 31.973 32.500 0.025 0.000 0.734 88 K HN 0.059 nan 8.250 nan 0.000 0.447 89 K N -0.269 120.171 120.400 0.068 0.000 2.090 89 K HA -0.206 4.114 4.320 0.001 0.000 0.218 89 K C 1.988 178.697 176.600 0.182 0.000 1.055 89 K CA 2.074 58.417 56.287 0.093 0.000 0.941 89 K CB -0.876 31.665 32.500 0.069 0.000 0.722 89 K HN 0.292 nan 8.250 nan 0.000 0.458 90 F N 0.793 120.747 119.950 0.006 0.000 2.091 90 F HA -0.240 4.287 4.527 0.001 0.000 0.299 90 F C 1.882 177.704 175.800 0.036 0.000 1.103 90 F CA 1.780 59.797 58.000 0.029 0.000 1.228 90 F CB -0.399 38.626 39.000 0.042 0.000 0.984 90 F HN 0.031 nan 8.300 nan 0.000 0.477 91 M N -0.768 118.898 119.600 0.109 0.000 2.193 91 M HA -0.113 4.367 4.480 0.001 0.000 0.265 91 M C 1.748 178.021 176.300 -0.044 0.000 1.071 91 M CA 1.317 56.590 55.300 -0.046 0.000 1.140 91 M CB -0.702 31.914 32.600 0.026 0.000 1.369 91 M HN -0.109 nan 8.290 nan 0.000 0.423 92 D N 1.634 122.041 120.400 0.012 0.000 2.355 92 D HA -0.238 4.403 4.640 0.001 0.000 0.192 92 D C 1.819 178.114 176.300 -0.009 0.000 1.014 92 D CA 2.264 56.271 54.000 0.011 0.000 0.862 92 D CB -0.404 40.417 40.800 0.034 0.000 0.986 92 D HN 0.416 nan 8.370 nan 0.000 0.456 93 A N -0.937 121.890 122.820 0.013 0.000 2.248 93 A HA 0.061 4.382 4.320 0.001 0.000 0.210 93 A C 1.970 179.518 177.584 -0.060 0.000 1.174 93 A CA 1.401 53.444 52.037 0.011 0.000 0.750 93 A CB 0.017 19.067 19.000 0.083 0.000 0.780 93 A HN 0.160 nan 8.150 nan 0.000 0.478 94 S N -2.403 113.218 115.700 -0.132 0.000 2.744 94 S HA 0.505 4.976 4.470 0.001 0.000 0.265 94 S C 0.809 175.309 174.600 -0.166 0.000 1.065 94 S CA 0.390 58.455 58.200 -0.225 0.000 1.191 94 S CB -0.114 62.756 63.200 -0.550 0.000 1.150 94 S HN 0.764 nan 8.310 nan 0.000 0.646 95 A N 0.898 123.651 122.820 -0.112 0.000 2.327 95 A HA 0.684 5.005 4.320 0.001 0.000 0.255 95 A C 1.081 178.629 177.584 -0.061 0.000 1.099 95 A CA 0.542 52.533 52.037 -0.076 0.000 0.801 95 A CB 0.013 18.984 19.000 -0.048 0.000 1.062 95 A HN 1.294 nan 8.150 nan 0.000 0.496 96 L N -1.277 119.917 121.223 -0.049 0.000 2.659 96 L HA -0.318 4.023 4.340 0.001 0.000 0.453 96 L C 1.700 178.544 176.870 -0.043 0.000 2.467 96 L CA 3.009 57.823 54.840 -0.042 0.000 2.883 96 L CB -1.580 40.455 42.059 -0.041 0.000 1.957 96 L HN 0.978 nan 8.230 nan 0.000 0.821 97 T N -0.666 113.856 114.554 -0.054 0.000 2.937 97 T HA 0.476 4.827 4.350 0.001 0.000 0.260 97 T C 1.285 175.955 174.700 -0.052 0.000 1.051 97 T CA 1.035 63.106 62.100 -0.048 0.000 1.141 97 T CB -0.594 68.244 68.868 -0.049 0.000 0.879 97 T HN 2.080 nan 8.240 nan 0.000 0.459 98 G N 1.875 110.630 108.800 -0.074 0.000 2.854 98 G HA2 -0.144 3.816 3.960 0.001 0.000 0.686 98 G HA3 -0.144 3.816 3.960 0.001 0.000 0.686 98 G C -0.344 174.500 174.900 -0.094 0.000 1.202 98 G CA -0.680 44.372 45.100 -0.079 0.000 0.878 98 G HN 0.668 nan 8.290 nan 0.000 0.583 99 I N 3.796 124.291 120.570 -0.125 0.000 2.845 99 I HA -0.005 4.165 4.170 0.001 0.000 0.290 99 I C -1.206 174.913 176.117 0.003 0.000 1.202 99 I CA -0.713 60.536 61.300 -0.086 0.000 1.406 99 I CB 0.098 38.090 38.000 -0.013 0.000 1.383 99 I HN 0.270 nan 8.210 nan 0.000 0.549 100 P HA -0.147 nan 4.420 nan 0.000 0.255 100 P C 1.125 178.449 177.300 0.040 0.000 1.151 100 P CA 0.087 63.203 63.100 0.026 0.000 0.767 100 P CB 0.320 32.036 31.700 0.026 0.000 0.736 101 L N 6.089 127.341 121.223 0.048 0.000 2.184 101 L HA -0.238 4.103 4.340 0.001 0.000 0.236 101 L C -0.558 176.349 176.870 0.061 0.000 1.120 101 L CA 3.111 57.997 54.840 0.075 0.000 0.844 101 L CB -2.696 39.396 42.059 0.055 0.000 0.932 101 L HN 0.390 nan 8.230 nan 0.000 0.450 102 P HA -0.121 nan 4.420 nan 0.000 0.217 102 P C 1.873 179.139 177.300 -0.057 0.000 1.151 102 P CA 0.699 63.778 63.100 -0.036 0.000 0.828 102 P CB 0.005 31.677 31.700 -0.046 0.000 0.788 103 L N -0.884 120.301 121.223 -0.063 0.000 2.109 103 L HA -0.030 4.311 4.340 0.001 0.000 0.207 103 L C 2.107 178.853 176.870 -0.206 0.000 1.086 103 L CA 1.462 56.188 54.840 -0.190 0.000 0.760 103 L CB -1.388 40.617 42.059 -0.089 0.000 0.910 103 L HN -0.110 nan 8.230 nan 0.000 0.437 104 I N -0.104 120.476 120.570 0.016 0.000 2.142 104 I HA -0.339 3.831 4.170 0.001 0.000 0.240 104 I C 2.520 178.721 176.117 0.140 0.000 1.078 104 I CA 1.726 63.106 61.300 0.134 0.000 1.343 104 I CB -0.260 37.851 38.000 0.185 0.000 1.046 104 I HN 0.276 nan 8.210 nan 0.000 0.405 105 K N 0.036 120.540 120.400 0.173 0.000 2.362 105 K HA -0.169 4.151 4.320 0.001 0.000 0.200 105 K C 2.118 178.899 176.600 0.301 0.000 1.046 105 K CA 1.455 57.931 56.287 0.315 0.000 0.952 105 K CB -0.016 32.575 32.500 0.152 0.000 0.753 105 K HN 0.241 nan 8.250 nan 0.000 0.466 106 S N -0.163 115.600 115.700 0.105 0.000 2.329 106 S HA -0.145 4.325 4.470 0.001 0.000 0.215 106 S C 1.681 176.397 174.600 0.193 0.000 1.031 106 S CA 0.719 58.965 58.200 0.076 0.000 0.985 106 S CB -0.460 62.662 63.200 -0.131 0.000 0.917 106 S HN 0.405 nan 8.310 nan 0.000 0.441 107 Y N 1.735 122.100 120.300 0.108 0.000 2.030 107 Y HA -0.169 4.382 4.550 0.001 0.000 0.272 107 Y C 2.497 178.416 175.900 0.033 0.000 1.185 107 Y CA 1.270 59.407 58.100 0.062 0.000 1.120 107 Y CB -1.554 36.942 38.460 0.059 0.000 0.955 107 Y HN 0.341 nan 8.280 nan 0.000 0.495 108 L N -0.588 120.756 121.223 0.202 0.000 2.013 108 L HA -0.240 4.101 4.340 0.001 0.000 0.212 108 L C 2.288 179.195 176.870 0.062 0.000 1.073 108 L CA 1.617 56.502 54.840 0.075 0.000 0.753 108 L CB -1.286 40.751 42.059 -0.037 0.000 0.890 108 L HN 0.170 nan 8.230 nan 0.000 0.432 109 F N 0.462 120.348 119.950 -0.107 0.000 2.043 109 F HA -0.348 4.180 4.527 0.001 0.000 0.297 109 F C 2.533 178.179 175.800 -0.257 0.000 1.118 109 F CA 2.482 60.163 58.000 -0.531 0.000 1.202 109 F CB -0.579 38.133 39.000 -0.480 0.000 0.965 109 F HN 0.271 nan 8.300 nan 0.000 0.482 110 Q N 0.106 119.882 119.800 -0.041 0.000 2.050 110 Q HA -0.213 4.128 4.340 0.001 0.000 0.202 110 Q C 2.325 178.235 176.000 -0.149 0.000 0.980 110 Q CA 2.115 57.856 55.803 -0.104 0.000 0.840 110 Q CB -0.503 28.276 28.738 0.069 0.000 0.898 110 Q HN 0.486 nan 8.270 nan 0.000 0.424 111 L N 0.402 121.567 121.223 -0.098 0.000 2.043 111 L HA -0.258 4.083 4.340 0.001 0.000 0.212 111 L C 2.367 179.141 176.870 -0.160 0.000 1.075 111 L CA 1.137 55.901 54.840 -0.126 0.000 0.752 111 L CB -0.622 41.378 42.059 -0.098 0.000 0.891 111 L HN 0.200 nan 8.230 nan 0.000 0.432 112 L N -0.869 120.244 121.223 -0.183 0.000 2.012 112 L HA -0.271 4.069 4.340 0.001 0.000 0.210 112 L C 2.798 179.533 176.870 -0.225 0.000 1.073 112 L CA 1.545 56.271 54.840 -0.190 0.000 0.748 112 L CB -0.591 41.337 42.059 -0.218 0.000 0.891 112 L HN 0.302 nan 8.230 nan 0.000 0.431 113 Q N -0.522 119.079 119.800 -0.332 0.000 2.084 113 Q HA -0.160 4.180 4.340 0.001 0.000 0.202 113 Q C 2.341 178.234 176.000 -0.178 0.000 0.978 113 Q CA 1.385 57.053 55.803 -0.225 0.000 0.844 113 Q CB -0.524 28.065 28.738 -0.247 0.000 0.898 113 Q HN 0.645 nan 8.270 nan 0.000 0.426 114 G N 1.413 110.038 108.800 -0.293 0.000 2.514 114 G HA2 -0.275 3.686 3.960 0.001 0.000 0.217 114 G HA3 -0.275 3.686 3.960 0.001 0.000 0.217 114 G C 1.367 176.128 174.900 -0.231 0.000 1.198 114 G CA 0.514 45.366 45.100 -0.413 0.000 0.780 114 G HN 0.227 nan 8.290 nan 0.000 0.565 115 L N 0.605 121.707 121.223 -0.201 0.000 2.083 115 L HA -0.057 4.284 4.340 0.001 0.000 0.209 115 L C 3.285 179.952 176.870 -0.338 0.000 1.083 115 L CA 1.606 56.278 54.840 -0.280 0.000 0.752 115 L CB -0.540 41.383 42.059 -0.227 0.000 0.899 115 L HN 0.360 nan 8.230 nan 0.000 0.433 116 A N -0.726 122.009 122.820 -0.141 0.000 1.930 116 A HA -0.284 4.037 4.320 0.001 0.000 0.217 116 A C 2.113 179.739 177.584 0.070 0.000 1.175 116 A CA 1.387 53.416 52.037 -0.013 0.000 0.627 116 A CB -0.799 18.206 19.000 0.010 0.000 0.815 116 A HN 0.475 nan 8.150 nan 0.000 0.443 117 F N -0.085 119.826 119.950 -0.065 0.000 2.146 117 F HA -0.214 4.313 4.527 0.001 0.000 0.298 117 F C 2.468 178.288 175.800 0.035 0.000 1.096 117 F CA 1.689 59.695 58.000 0.009 0.000 1.275 117 F CB -0.253 38.705 39.000 -0.070 0.000 1.008 117 F HN 0.298 nan 8.300 nan 0.000 0.480 118 C N 0.155 119.567 119.300 0.186 0.000 2.436 118 C HA -0.204 4.256 4.460 0.001 0.000 0.277 118 C C 2.604 177.713 174.990 0.199 0.000 1.241 118 C CA 1.714 60.847 59.018 0.193 0.000 1.721 118 C CB -1.644 26.146 27.740 0.083 0.000 2.043 118 C HN 0.551 nan 8.230 nan 0.000 0.472 119 H N 0.722 119.930 119.070 0.230 0.000 2.387 119 H HA -0.111 4.445 4.556 0.001 0.000 0.299 119 H C 2.368 177.795 175.328 0.166 0.000 1.090 119 H CA 1.555 57.775 56.048 0.285 0.000 1.332 119 H CB -0.139 29.793 29.762 0.283 0.000 1.386 119 H HN 0.575 nan 8.280 nan 0.000 0.516 120 S N 0.264 116.089 115.700 0.208 0.000 2.603 120 S HA -0.103 4.367 4.470 0.001 0.000 0.229 120 S C 0.702 175.182 174.600 -0.200 0.000 0.972 120 S CA 0.698 58.919 58.200 0.035 0.000 0.935 120 S CB -0.171 63.022 63.200 -0.012 0.000 0.769 120 S HN 0.491 nan 8.310 nan 0.000 0.536 121 H N 1.645 120.614 119.070 -0.170 0.000 2.486 121 H HA 0.380 4.936 4.556 0.001 0.000 0.284 121 H C 0.389 175.565 175.328 -0.254 0.000 1.103 121 H CA -0.015 55.922 56.048 -0.186 0.000 1.089 121 H CB 0.186 29.864 29.762 -0.141 0.000 1.603 121 H HN 0.563 nan 8.280 nan 0.000 0.557 122 R N -1.892 118.359 120.500 -0.416 0.000 3.527 122 R HA -0.111 4.230 4.340 0.001 0.000 0.288 122 R C -1.678 173.879 176.300 -1.238 0.000 1.146 122 R CA 0.482 55.876 56.100 -1.176 0.000 0.778 122 R CB -3.050 26.883 30.300 -0.612 0.000 1.289 122 R HN 0.082 nan 8.270 nan 0.000 0.454 123 V N 1.160 120.726 119.914 -0.581 0.000 2.623 123 V HA 0.540 4.660 4.120 0.001 0.000 0.304 123 V C -0.072 176.233 176.094 0.353 0.000 1.054 123 V CA -0.770 61.519 62.300 -0.019 0.000 0.882 123 V CB 2.006 33.906 31.823 0.129 0.000 1.002 123 V HN 0.291 nan 8.190 nan 0.000 0.424 124 L N 3.837 125.285 121.223 0.375 0.000 2.334 124 L HA 0.543 4.884 4.340 0.001 0.000 0.276 124 L C 0.835 177.751 176.870 0.076 0.000 1.014 124 L CA -0.575 54.478 54.840 0.355 0.000 0.815 124 L CB 1.999 44.196 42.059 0.230 0.000 1.268 124 L HN 0.807 nan 8.230 nan 0.000 0.428 125 H N 3.616 122.654 119.070 -0.054 0.000 2.476 125 H HA 0.093 4.650 4.556 0.001 0.000 0.292 125 H C 0.948 176.124 175.328 -0.253 0.000 1.019 125 H CA 1.013 56.876 56.048 -0.308 0.000 1.330 125 H CB 0.665 30.195 29.762 -0.388 0.000 1.451 125 H HN 0.683 nan 8.280 nan 0.000 0.535 126 R N -0.599 119.932 120.500 0.052 0.000 4.021 126 R HA -0.219 4.122 4.340 0.001 0.000 0.448 126 R C -0.192 176.175 176.300 0.113 0.000 0.916 126 R CA 1.682 57.773 56.100 -0.016 0.000 1.618 126 R CB -1.405 28.717 30.300 -0.297 0.000 2.271 126 R HN 0.321 nan 8.270 nan 0.000 0.507 127 D N 0.169 120.785 120.400 0.360 0.000 2.804 127 D HA 0.236 4.877 4.640 0.001 0.000 0.308 127 D C -0.522 175.875 176.300 0.161 0.000 1.371 127 D CA -0.226 53.912 54.000 0.231 0.000 0.823 127 D CB 0.380 41.260 40.800 0.134 0.000 1.126 127 D HN 0.101 nan 8.370 nan 0.000 0.467 128 L N 2.132 123.330 121.223 -0.041 0.000 2.660 128 L HA 0.037 4.378 4.340 0.001 0.000 0.272 128 L C 0.372 177.088 176.870 -0.257 0.000 1.194 128 L CA 0.850 55.535 54.840 -0.259 0.000 0.945 128 L CB -0.238 41.697 42.059 -0.206 0.000 1.212 128 L HN 0.205 nan 8.230 nan 0.000 0.490 129 K N 2.730 122.939 120.400 -0.318 0.000 2.622 129 K HA 0.290 4.610 4.320 0.001 0.000 0.273 129 K C -2.845 173.583 176.600 -0.287 0.000 0.957 129 K CA -1.367 54.642 56.287 -0.464 0.000 0.861 129 K CB 1.305 33.648 32.500 -0.262 0.000 1.405 129 K HN -0.130 nan 8.250 nan 0.000 0.406 130 P HA -0.255 nan 4.420 nan 0.000 0.218 130 P C 0.550 177.792 177.300 -0.096 0.000 1.146 130 P CA 1.367 64.382 63.100 -0.142 0.000 0.820 130 P CB 0.075 31.749 31.700 -0.044 0.000 0.778 131 Q N -1.625 118.131 119.800 -0.073 0.000 2.437 131 Q HA -0.055 4.285 4.340 0.001 0.000 0.210 131 Q C 0.696 176.651 176.000 -0.076 0.000 0.972 131 Q CA 0.864 56.633 55.803 -0.058 0.000 0.903 131 Q CB -0.617 28.098 28.738 -0.039 0.000 0.967 131 Q HN 0.355 nan 8.270 nan 0.000 0.486 132 N N 0.200 118.842 118.700 -0.096 0.000 2.177 132 N HA 0.232 4.973 4.740 0.001 0.000 0.218 132 N C -0.686 174.754 175.510 -0.116 0.000 1.182 132 N CA 0.098 53.100 53.050 -0.080 0.000 0.882 132 N CB 0.885 39.352 38.487 -0.034 0.000 1.052 132 N HN 0.148 nan 8.380 nan 0.000 0.519 133 L N 1.659 122.795 121.223 -0.146 0.000 2.298 133 L HA 0.493 4.834 4.340 0.001 0.000 0.284 133 L C -0.365 176.398 176.870 -0.179 0.000 1.013 133 L CA -0.564 54.173 54.840 -0.172 0.000 0.824 133 L CB 1.524 43.460 42.059 -0.206 0.000 1.221 133 L HN -0.249 nan 8.230 nan 0.000 0.418 134 L N 5.092 126.207 121.223 -0.180 0.000 2.307 134 L HA 0.626 4.966 4.340 0.001 0.000 0.282 134 L C -0.036 176.707 176.870 -0.213 0.000 1.051 134 L CA -0.676 54.049 54.840 -0.191 0.000 0.804 134 L CB 1.481 43.424 42.059 -0.193 0.000 1.197 134 L HN 0.569 nan 8.230 nan 0.000 0.431 135 I N -0.064 120.376 120.570 -0.217 0.000 2.910 135 I HA 0.642 4.812 4.170 0.001 0.000 0.310 135 I C -0.564 175.496 176.117 -0.094 0.000 1.043 135 I CA -0.783 60.397 61.300 -0.200 0.000 1.053 135 I CB 1.987 39.814 38.000 -0.287 0.000 1.242 135 I HN 0.626 nan 8.210 nan 0.000 0.452 136 N N 0.244 118.929 118.700 -0.026 0.000 2.890 136 N HA 0.335 5.076 4.740 0.001 0.000 0.317 136 N C 0.390 175.850 175.510 -0.084 0.000 1.355 136 N CA -0.176 52.927 53.050 0.088 0.000 0.803 136 N CB 0.721 39.309 38.487 0.170 0.000 1.465 136 N HN 0.762 nan 8.380 nan 0.000 0.591 137 T N -3.788 110.627 114.554 -0.232 0.000 3.081 137 T HA 0.114 4.464 4.350 0.001 0.000 0.255 137 T C 0.573 175.214 174.700 -0.098 0.000 1.113 137 T CA 0.611 62.575 62.100 -0.227 0.000 1.082 137 T CB -0.410 68.267 68.868 -0.318 0.000 0.939 137 T HN 0.581 nan 8.240 nan 0.000 0.506 138 E N 1.212 121.389 120.200 -0.038 0.000 2.485 138 E HA 0.329 4.680 4.350 0.001 0.000 0.194 138 E C 1.344 177.946 176.600 0.003 0.000 1.098 138 E CA 0.217 56.611 56.400 -0.011 0.000 0.878 138 E CB -0.612 29.095 29.700 0.012 0.000 0.939 138 E HN 0.671 nan 8.360 nan 0.000 0.503 139 G N 0.474 109.281 108.800 0.012 0.000 2.176 139 G HA2 -0.308 3.653 3.960 0.001 0.000 0.252 139 G HA3 -0.308 3.653 3.960 0.001 0.000 0.252 139 G C 0.249 175.230 174.900 0.135 0.000 1.024 139 G CA 0.091 45.222 45.100 0.052 0.000 0.755 139 G HN 0.471 nan 8.290 nan 0.000 0.507 140 A N -0.694 122.199 122.820 0.123 0.000 2.271 140 A HA 0.926 5.246 4.320 0.001 0.000 0.288 140 A C 0.144 177.796 177.584 0.114 0.000 1.094 140 A CA 0.104 52.214 52.037 0.122 0.000 0.828 140 A CB 1.163 20.196 19.000 0.054 0.000 1.091 140 A HN 1.830 nan 8.150 nan 0.000 0.493 141 I N -0.624 119.972 120.570 0.044 0.000 2.710 141 I HA 0.498 4.668 4.170 0.001 0.000 0.290 141 I C -1.583 174.470 176.117 -0.106 0.000 1.318 141 I CA -0.435 60.789 61.300 -0.126 0.000 1.045 141 I CB 1.746 39.536 38.000 -0.351 0.000 1.307 141 I HN 0.633 nan 8.210 nan 0.000 0.424 142 K N 7.983 128.303 120.400 -0.133 0.000 2.541 142 K HA 0.515 4.836 4.320 0.001 0.000 0.250 142 K C -1.159 175.380 176.600 -0.102 0.000 0.950 142 K CA -0.788 55.434 56.287 -0.107 0.000 0.805 142 K CB 2.378 34.824 32.500 -0.091 0.000 1.166 142 K HN 0.542 nan 8.250 nan 0.000 0.430 143 L N 2.450 123.628 121.223 -0.074 0.000 2.559 143 L HA 0.140 4.480 4.340 0.001 0.000 0.282 143 L C 0.363 177.319 176.870 0.144 0.000 1.232 143 L CA 0.437 55.290 54.840 0.022 0.000 0.885 143 L CB 0.249 42.402 42.059 0.156 0.000 1.131 143 L HN 0.834 nan 8.230 nan 0.000 0.498 144 A N 2.112 125.053 122.820 0.203 0.000 2.583 144 A HA 0.554 4.875 4.320 0.001 0.000 0.289 144 A C -0.699 177.086 177.584 0.337 0.000 1.151 144 A CA -0.416 51.726 52.037 0.176 0.000 0.695 144 A CB 1.378 20.334 19.000 -0.074 0.000 1.290 144 A HN 0.699 nan 8.150 nan 0.000 0.419 145 D N -1.465 119.041 120.400 0.175 0.000 3.729 145 D HA -0.131 4.510 4.640 0.001 0.000 0.242 145 D C -0.925 175.538 176.300 0.271 0.000 1.091 145 D CA 0.618 54.710 54.000 0.153 0.000 1.096 145 D CB -1.080 39.747 40.800 0.045 0.000 0.901 145 D HN 0.420 nan 8.370 nan 0.000 0.416 146 F N 0.467 120.368 119.950 -0.082 0.000 2.798 146 F HA 0.393 4.921 4.527 0.001 0.000 0.291 146 F C 2.089 177.826 175.800 -0.106 0.000 1.174 146 F CA 0.150 58.064 58.000 -0.145 0.000 1.392 146 F CB 0.433 39.395 39.000 -0.064 0.000 0.966 146 F HN 0.331 nan 8.300 nan 0.000 0.509 147 G N -0.281 108.548 108.800 0.047 0.000 2.448 147 G HA2 -0.133 3.827 3.960 0.001 0.000 0.218 147 G HA3 -0.133 3.827 3.960 0.001 0.000 0.218 147 G C 1.599 176.506 174.900 0.011 0.000 1.135 147 G CA 0.303 45.437 45.100 0.056 0.000 0.784 147 G HN 0.390 nan 8.290 nan 0.000 0.543 148 L N 0.684 121.856 121.223 -0.085 0.000 2.554 148 L HA 0.295 4.636 4.340 0.001 0.000 0.226 148 L C 1.858 178.624 176.870 -0.174 0.000 1.137 148 L CA -0.369 54.407 54.840 -0.105 0.000 0.863 148 L CB -0.139 41.842 42.059 -0.131 0.000 0.985 148 L HN 0.214 nan 8.230 nan 0.000 0.451 149 A N 0.703 123.379 122.820 -0.241 0.000 2.425 149 A HA 0.438 4.759 4.320 0.001 0.000 0.242 149 A C 0.012 177.569 177.584 -0.046 0.000 1.077 149 A CA -0.009 51.890 52.037 -0.230 0.000 0.781 149 A CB 0.276 19.152 19.000 -0.207 0.000 1.020 149 A HN 0.147 nan 8.150 nan 0.000 0.494 150 R N 0.084 120.581 120.500 -0.005 0.000 2.750 150 R HA 0.640 4.981 4.340 0.001 0.000 0.281 150 R C -0.395 175.975 176.300 0.117 0.000 0.972 150 R CA -0.438 55.700 56.100 0.064 0.000 0.912 150 R CB 1.784 32.122 30.300 0.063 0.000 1.187 150 R HN 0.859 nan 8.270 nan 0.000 0.464 151 A N 2.143 125.023 122.820 0.100 0.000 2.363 151 A HA 0.438 4.759 4.320 0.001 0.000 0.270 151 A C 0.240 177.918 177.584 0.156 0.000 1.121 151 A CA -0.400 51.671 52.037 0.057 0.000 0.800 151 A CB -0.229 18.786 19.000 0.025 0.000 1.052 151 A HN 0.744 nan 8.150 nan 0.000 0.493 152 F N 1.026 121.024 119.950 0.081 0.000 2.735 152 F HA 0.433 4.961 4.527 0.001 0.000 0.304 152 F C 1.337 177.179 175.800 0.070 0.000 1.119 152 F CA -0.239 57.811 58.000 0.083 0.000 1.280 152 F CB -0.353 38.701 39.000 0.089 0.000 0.994 152 F HN 0.581 nan 8.300 nan 0.000 0.520 153 G N 1.317 110.160 108.800 0.071 0.000 2.857 153 G HA2 -0.250 3.711 3.960 0.001 0.000 0.226 153 G HA3 -0.250 3.711 3.960 0.001 0.000 0.226 153 G C 0.521 175.503 174.900 0.137 0.000 1.100 153 G CA 1.561 46.707 45.100 0.076 0.000 0.744 153 G HN 0.365 nan 8.290 nan 0.000 0.642 154 V N 0.001 120.022 119.914 0.179 0.000 3.078 154 V HA 0.440 4.561 4.120 0.001 0.000 0.311 154 V C -2.256 173.980 176.094 0.237 0.000 1.138 154 V CA -1.613 60.793 62.300 0.178 0.000 1.007 154 V CB 2.509 34.417 31.823 0.142 0.000 1.045 154 V HN -0.081 nan 8.190 nan 0.000 0.432 155 P HA 0.175 nan 4.420 nan 0.000 0.269 155 P C -1.017 176.516 177.300 0.388 0.000 1.209 155 P CA -0.032 63.234 63.100 0.277 0.000 0.776 155 P CB 0.493 32.312 31.700 0.198 0.000 0.876 156 V N 4.707 124.854 119.914 0.389 0.000 2.333 156 V HA 0.231 4.351 4.120 0.001 0.000 0.274 156 V C 0.717 177.033 176.094 0.371 0.000 1.028 156 V CA -0.426 62.085 62.300 0.352 0.000 0.851 156 V CB 0.362 32.360 31.823 0.291 0.000 1.000 156 V HN 0.462 nan 8.190 nan 0.000 0.456 157 R N 2.819 123.412 120.500 0.155 0.000 2.490 157 R HA 0.373 4.714 4.340 0.001 0.000 0.280 157 R C 0.394 176.772 176.300 0.130 0.000 1.077 157 R CA -0.353 55.663 56.100 -0.140 0.000 1.065 157 R CB 0.543 30.716 30.300 -0.212 0.000 1.003 157 R HN 0.738 nan 8.270 nan 0.000 0.470 158 T N 0.217 114.741 114.554 -0.050 0.000 2.899 158 T HA 0.138 4.488 4.350 0.001 0.000 0.295 158 T C -0.074 174.827 174.700 0.335 0.000 1.033 158 T CA -0.560 61.560 62.100 0.034 0.000 1.084 158 T CB 0.353 69.085 68.868 -0.227 0.000 0.979 158 T HN 0.222 nan 8.240 nan 0.000 0.532 159 Y N 2.024 122.358 120.300 0.057 0.000 2.436 159 Y HA 0.211 4.762 4.550 0.001 0.000 0.336 159 Y C 2.201 178.095 175.900 -0.011 0.000 1.049 159 Y CA -1.408 56.715 58.100 0.038 0.000 1.294 159 Y CB -0.581 37.941 38.460 0.103 0.000 1.179 159 Y HN 0.915 nan 8.280 nan 0.000 0.520 160 T N -1.277 113.308 114.554 0.052 0.000 2.881 160 T HA -0.179 4.171 4.350 0.001 0.000 0.270 160 T C 0.530 175.335 174.700 0.175 0.000 1.068 160 T CA 1.454 63.559 62.100 0.007 0.000 1.131 160 T CB -0.256 68.540 68.868 -0.120 0.000 0.871 160 T HN 0.521 nan 8.240 nan 0.000 0.479 161 H N 1.426 120.571 119.070 0.125 0.000 2.421 161 H HA 0.530 5.086 4.556 0.001 0.000 0.241 161 H C -0.339 175.109 175.328 0.201 0.000 1.428 161 H CA -1.466 54.649 56.048 0.111 0.000 1.136 161 H CB -0.615 29.188 29.762 0.069 0.000 1.612 161 H HN 0.410 nan 8.280 nan 0.000 0.537 162 E N 0.785 121.188 120.200 0.338 0.000 3.306 162 E HA -0.089 4.261 4.350 0.001 0.000 0.230 162 E C 0.177 176.904 176.600 0.213 0.000 0.992 162 E CA 0.139 56.691 56.400 0.254 0.000 0.938 162 E CB 0.159 29.924 29.700 0.109 0.000 0.904 162 E HN 0.177 nan 8.360 nan 0.000 0.568 163 V N 6.095 126.177 119.914 0.281 0.000 1.973 163 V HA 0.025 4.146 4.120 0.001 0.000 0.255 163 V C 0.434 176.589 176.094 0.101 0.000 1.605 163 V CA 0.297 62.694 62.300 0.162 0.000 1.542 163 V CB 0.013 31.936 31.823 0.167 0.000 1.504 163 V HN 0.629 nan 8.190 nan 0.000 0.505 164 V N 2.768 122.722 119.914 0.067 0.000 3.251 164 V HA 0.399 4.520 4.120 0.001 0.000 0.239 164 V C 0.531 176.669 176.094 0.073 0.000 1.332 164 V CA 1.097 63.424 62.300 0.045 0.000 1.224 164 V CB 0.685 32.514 31.823 0.010 0.000 1.004 164 V HN 0.808 nan 8.190 nan 0.000 0.464 165 T N -1.662 112.937 114.554 0.076 0.000 3.036 165 T HA -0.018 4.333 4.350 0.001 0.000 0.312 165 T C -1.032 173.759 174.700 0.151 0.000 1.667 165 T CA -0.060 62.098 62.100 0.097 0.000 0.992 165 T CB -0.692 68.271 68.868 0.157 0.000 2.097 165 T HN -0.033 nan 8.240 nan 0.000 0.538 166 L N 2.066 123.412 121.223 0.204 0.000 2.568 166 L HA 0.687 5.028 4.340 0.001 0.000 0.187 166 L C 1.758 178.799 176.870 0.285 0.000 1.489 166 L CA 1.544 56.557 54.840 0.289 0.000 3.061 166 L CB -0.876 41.486 42.059 0.504 0.000 2.895 166 L HN 1.063 nan 8.230 nan 0.000 0.999 167 W N -1.868 119.353 121.300 -0.131 0.000 1.025 167 W HA -0.359 4.302 4.660 0.001 0.000 0.223 167 W C 0.702 176.839 176.519 -0.637 0.000 0.959 167 W CA 2.058 59.154 57.345 -0.415 0.000 0.645 167 W CB -1.452 27.714 29.460 -0.489 0.000 1.873 167 W HN 0.360 nan 8.180 nan 0.000 0.863 168 Y N -0.479 120.052 120.300 0.385 0.000 2.658 168 Y HA 0.453 5.004 4.550 0.001 0.000 0.273 168 Y C 0.433 176.561 175.900 0.380 0.000 0.992 168 Y CA -0.758 57.560 58.100 0.363 0.000 1.105 168 Y CB 0.273 38.892 38.460 0.265 0.000 1.188 168 Y HN -0.147 nan 8.280 nan 0.000 0.616 169 R N 1.247 121.966 120.500 0.365 0.000 2.476 169 R HA 0.794 5.134 4.340 0.001 0.000 0.305 169 R C -0.244 175.902 176.300 -0.256 0.000 0.965 169 R CA -0.778 55.401 56.100 0.131 0.000 0.867 169 R CB 1.126 31.466 30.300 0.067 0.000 1.176 169 R HN 0.337 nan 8.270 nan 0.000 0.447 170 A N 5.798 128.309 122.820 -0.514 0.000 2.609 170 A HA 0.081 4.401 4.320 0.001 0.000 0.232 170 A C -1.794 175.308 177.584 -0.804 0.000 1.041 170 A CA -0.741 50.620 52.037 -1.127 0.000 0.753 170 A CB 0.029 18.740 19.000 -0.482 0.000 0.966 170 A HN 0.692 nan 8.150 nan 0.000 0.510 171 P HA -0.180 nan 4.420 nan 0.000 0.216 171 P C 1.434 178.726 177.300 -0.014 0.000 1.153 171 P CA 1.404 64.303 63.100 -0.335 0.000 0.848 171 P CB 0.007 31.651 31.700 -0.094 0.000 0.787 172 E N 0.475 120.693 120.200 0.030 0.000 2.147 172 E HA -0.211 4.140 4.350 0.001 0.000 0.199 172 E C 1.768 178.402 176.600 0.056 0.000 1.005 172 E CA 1.528 58.076 56.400 0.247 0.000 0.810 172 E CB -1.349 28.464 29.700 0.189 0.000 0.736 172 E HN 0.271 nan 8.360 nan 0.000 0.460 173 I N 1.235 121.756 120.570 -0.081 0.000 2.233 173 I HA -0.202 3.968 4.170 0.001 0.000 0.243 173 I C 2.611 178.684 176.117 -0.073 0.000 1.093 173 I CA 0.761 61.989 61.300 -0.119 0.000 1.380 173 I CB -0.283 37.616 38.000 -0.169 0.000 1.067 173 I HN -0.022 nan 8.210 nan 0.000 0.413 174 L N 0.156 121.328 121.223 -0.085 0.000 2.447 174 L HA -0.165 4.176 4.340 0.001 0.000 0.225 174 L C 1.808 178.672 176.870 -0.010 0.000 1.148 174 L CA 1.011 55.810 54.840 -0.069 0.000 0.808 174 L CB -0.381 41.600 42.059 -0.130 0.000 0.928 174 L HN 0.331 nan 8.230 nan 0.000 0.448 175 L N -1.100 120.147 121.223 0.040 0.000 2.766 175 L HA 0.317 4.657 4.340 0.001 0.000 0.242 175 L C 0.923 177.826 176.870 0.055 0.000 1.136 175 L CA 0.165 55.054 54.840 0.082 0.000 0.933 175 L CB 0.426 42.562 42.059 0.127 0.000 1.241 175 L HN 0.296 nan 8.230 nan 0.000 0.522 176 G N 1.188 110.001 108.800 0.021 0.000 2.414 176 G HA2 -0.212 3.749 3.960 0.001 0.000 0.256 176 G HA3 -0.212 3.749 3.960 0.001 0.000 0.256 176 G C 0.131 175.030 174.900 -0.002 0.000 1.128 176 G CA -0.200 44.896 45.100 -0.006 0.000 0.944 176 G HN 0.299 nan 8.290 nan 0.000 0.500 177 C N -0.431 118.872 119.300 0.005 0.000 2.563 177 C HA 0.694 5.154 4.460 0.001 0.000 0.358 177 C C 1.688 176.662 174.990 -0.027 0.000 1.336 177 C CA -0.036 59.001 59.018 0.033 0.000 2.454 177 C CB 1.416 29.213 27.740 0.094 0.000 2.448 177 C HN 0.835 nan 8.230 nan 0.000 0.670 178 K N -0.430 119.984 120.400 0.022 0.000 2.446 178 K HA 0.245 4.565 4.320 0.001 0.000 0.203 178 K C -0.945 175.382 176.600 -0.454 0.000 1.027 178 K CA 0.122 56.291 56.287 -0.195 0.000 1.166 178 K CB -0.021 32.372 32.500 -0.180 0.000 0.869 178 K HN 0.865 nan 8.250 nan 0.000 0.504 179 Y N -0.943 119.316 120.300 -0.069 0.000 2.597 179 Y HA 0.344 4.895 4.550 0.002 0.000 0.340 179 Y C -0.705 175.124 175.900 -0.118 0.000 1.097 179 Y CA -1.572 56.501 58.100 -0.046 0.000 1.037 179 Y CB 1.044 39.518 38.460 0.024 0.000 1.305 179 Y HN -0.177 nan 8.280 nan 0.000 0.463 180 Y N 0.876 121.267 120.300 0.152 0.000 2.432 180 Y HA 0.613 5.163 4.550 0.001 0.000 0.322 180 Y C 0.400 176.288 175.900 -0.020 0.000 1.246 180 Y CA -0.350 57.773 58.100 0.038 0.000 1.268 180 Y CB 2.077 40.542 38.460 0.008 0.000 1.276 180 Y HN 0.600 nan 8.280 nan 0.000 0.499 181 S N -2.062 113.696 115.700 0.097 0.000 2.618 181 S HA 0.246 4.717 4.470 0.001 0.000 0.277 181 S C 0.700 175.182 174.600 -0.198 0.000 1.138 181 S CA -0.170 57.957 58.200 -0.122 0.000 0.844 181 S CB 0.944 64.090 63.200 -0.090 0.000 1.127 181 S HN 0.851 nan 8.310 nan 0.000 0.474 182 T N 0.122 114.419 114.554 -0.428 0.000 2.656 182 T HA -0.352 3.999 4.350 0.001 0.000 0.262 182 T C 2.107 176.662 174.700 -0.242 0.000 1.070 182 T CA 2.584 64.370 62.100 -0.522 0.000 1.160 182 T CB -1.774 66.671 68.868 -0.705 0.000 0.855 182 T HN 1.463 nan 8.240 nan 0.000 0.456 183 A N 2.107 124.859 122.820 -0.112 0.000 1.940 183 A HA -0.112 4.208 4.320 0.001 0.000 0.221 183 A C 2.885 180.539 177.584 0.116 0.000 1.190 183 A CA 3.467 55.513 52.037 0.015 0.000 0.647 183 A CB -1.574 17.439 19.000 0.022 0.000 0.821 183 A HN 1.382 nan 8.150 nan 0.000 0.457 184 V N -1.241 118.744 119.914 0.118 0.000 2.380 184 V HA -0.302 3.819 4.120 0.001 0.000 0.251 184 V C 1.832 178.072 176.094 0.243 0.000 1.063 184 V CA 2.838 65.256 62.300 0.195 0.000 1.055 184 V CB -1.001 30.944 31.823 0.203 0.000 0.657 184 V HN 0.483 nan 8.190 nan 0.000 0.455 185 D N 0.713 121.238 120.400 0.207 0.000 2.116 185 D HA -0.147 4.494 4.640 0.001 0.000 0.193 185 D C 2.231 178.661 176.300 0.216 0.000 0.998 185 D CA 2.218 56.355 54.000 0.228 0.000 0.836 185 D CB -0.287 40.734 40.800 0.369 0.000 0.951 185 D HN 0.519 nan 8.370 nan 0.000 0.449 186 I N 0.216 120.923 120.570 0.228 0.000 2.226 186 I HA -0.222 3.949 4.170 0.001 0.000 0.245 186 I C 2.486 178.720 176.117 0.195 0.000 1.100 186 I CA 0.737 62.153 61.300 0.193 0.000 1.374 186 I CB -0.554 37.550 38.000 0.173 0.000 1.057 186 I HN 0.273 nan 8.210 nan 0.000 0.413 187 W N 2.615 123.964 121.300 0.081 0.000 2.318 187 W HA -0.249 4.412 4.660 0.001 0.000 0.313 187 W C 2.563 179.156 176.519 0.123 0.000 1.221 187 W CA 2.071 59.465 57.345 0.083 0.000 1.266 187 W CB -0.443 29.054 29.460 0.062 0.000 1.150 187 W HN 0.103 nan 8.180 nan 0.000 0.496 188 S N 1.330 117.244 115.700 0.356 0.000 2.359 188 S HA -0.236 4.235 4.470 0.001 0.000 0.224 188 S C 1.726 176.379 174.600 0.089 0.000 1.035 188 S CA 1.563 59.931 58.200 0.280 0.000 1.018 188 S CB -1.022 62.303 63.200 0.210 0.000 0.876 188 S HN 0.196 nan 8.310 nan 0.000 0.448 189 L N 2.292 123.547 121.223 0.053 0.000 1.994 189 L HA -0.002 4.339 4.340 0.001 0.000 0.208 189 L C 2.410 179.310 176.870 0.050 0.000 1.071 189 L CA 2.082 56.933 54.840 0.018 0.000 0.745 189 L CB -1.882 40.193 42.059 0.026 0.000 0.892 189 L HN 0.350 nan 8.230 nan 0.000 0.431 190 G N -0.571 108.241 108.800 0.020 0.000 2.867 190 G HA2 -0.456 3.505 3.960 0.001 0.000 0.244 190 G HA3 -0.456 3.505 3.960 0.001 0.000 0.244 190 G C 1.621 176.472 174.900 -0.081 0.000 1.151 190 G CA 1.751 46.814 45.100 -0.062 0.000 0.750 190 G HN 0.565 nan 8.290 nan 0.000 0.652 191 C N 0.332 119.568 119.300 -0.107 0.000 2.446 191 C HA 0.202 4.662 4.460 0.001 0.000 0.279 191 C C 2.823 177.870 174.990 0.095 0.000 1.366 191 C CA 0.303 59.302 59.018 -0.032 0.000 1.763 191 C CB -1.008 26.854 27.740 0.203 0.000 1.929 191 C HN 0.453 nan 8.230 nan 0.000 0.509 192 I N 0.254 120.891 120.570 0.112 0.000 2.193 192 I HA -0.120 4.050 4.170 0.001 0.000 0.240 192 I C 2.572 178.778 176.117 0.147 0.000 1.084 192 I CA 1.452 62.800 61.300 0.080 0.000 1.365 192 I CB -0.941 37.028 38.000 -0.052 0.000 1.064 192 I HN 0.234 nan 8.210 nan 0.000 0.410 193 F N 2.846 122.768 119.950 -0.046 0.000 2.039 193 F HA -0.376 4.151 4.527 0.001 0.000 0.296 193 F C 2.599 178.344 175.800 -0.091 0.000 1.119 193 F CA 1.710 59.679 58.000 -0.052 0.000 1.211 193 F CB -1.177 37.767 39.000 -0.092 0.000 0.956 193 F HN 0.100 nan 8.300 nan 0.000 0.496 194 A N -0.306 122.438 122.820 -0.125 0.000 1.915 194 A HA -0.345 3.976 4.320 0.001 0.000 0.220 194 A C 2.281 179.775 177.584 -0.149 0.000 1.198 194 A CA 2.448 54.287 52.037 -0.331 0.000 0.647 194 A CB -1.181 17.570 19.000 -0.415 0.000 0.825 194 A HN 0.695 nan 8.150 nan 0.000 0.456 195 E N -1.282 118.896 120.200 -0.035 0.000 2.014 195 E HA -0.114 4.237 4.350 0.001 0.000 0.190 195 E C 2.076 178.690 176.600 0.023 0.000 0.980 195 E CA 0.853 57.243 56.400 -0.016 0.000 0.807 195 E CB -0.288 29.461 29.700 0.082 0.000 0.770 195 E HN 0.504 nan 8.360 nan 0.000 0.451 196 M N 0.378 120.028 119.600 0.084 0.000 2.221 196 M HA -0.331 4.150 4.480 0.001 0.000 0.247 196 M C 2.245 178.602 176.300 0.094 0.000 1.077 196 M CA 1.958 57.327 55.300 0.114 0.000 1.064 196 M CB -0.403 32.310 32.600 0.189 0.000 1.325 196 M HN 0.184 nan 8.290 nan 0.000 0.405 197 V N -0.598 119.368 119.914 0.086 0.000 2.295 197 V HA -0.231 3.890 4.120 0.001 0.000 0.246 197 V C 2.076 178.152 176.094 -0.031 0.000 1.049 197 V CA 2.328 64.645 62.300 0.029 0.000 1.024 197 V CB -0.765 31.015 31.823 -0.071 0.000 0.648 197 V HN 0.744 nan 8.190 nan 0.000 0.447 198 T N -3.814 110.698 114.554 -0.071 0.000 3.091 198 T HA 0.235 4.585 4.350 0.001 0.000 0.277 198 T C 0.766 175.420 174.700 -0.077 0.000 0.996 198 T CA -0.234 61.808 62.100 -0.097 0.000 0.897 198 T CB 0.051 68.824 68.868 -0.158 0.000 1.109 198 T HN 0.442 nan 8.240 nan 0.000 0.534 199 R N 0.923 121.393 120.500 -0.050 0.000 3.847 199 R HA -0.207 4.134 4.340 0.001 0.000 0.304 199 R C -0.501 175.775 176.300 -0.040 0.000 1.203 199 R CA 1.249 57.327 56.100 -0.038 0.000 0.835 199 R CB -2.015 28.259 30.300 -0.043 0.000 1.253 199 R HN 0.796 nan 8.270 nan 0.000 0.516 200 R N -1.825 118.637 120.500 -0.064 0.000 2.508 200 R HA 0.621 4.961 4.340 0.001 0.000 0.283 200 R C -0.580 175.646 176.300 -0.124 0.000 1.120 200 R CA -0.315 55.742 56.100 -0.071 0.000 0.958 200 R CB 1.242 31.485 30.300 -0.094 0.000 1.215 200 R HN 0.121 nan 8.270 nan 0.000 0.427 201 A N 3.811 126.586 122.820 -0.075 0.000 2.422 201 A HA -0.160 4.161 4.320 0.001 0.000 0.299 201 A C 1.043 178.388 177.584 -0.398 0.000 0.872 201 A CA 0.253 52.166 52.037 -0.207 0.000 1.207 201 A CB -0.159 18.630 19.000 -0.351 0.000 0.708 201 A HN 0.966 nan 8.150 nan 0.000 0.356 202 L N 1.827 122.783 121.223 -0.445 0.000 2.131 202 L HA -0.014 4.327 4.340 0.001 0.000 0.210 202 L C 0.221 176.505 176.870 -0.978 0.000 1.092 202 L CA 1.492 55.884 54.840 -0.746 0.000 0.759 202 L CB -0.103 41.438 42.059 -0.863 0.000 0.903 202 L HN 0.784 nan 8.230 nan 0.000 0.435 203 F N -0.834 118.834 119.950 -0.471 0.000 2.566 203 F HA 0.328 4.855 4.527 0.001 0.000 0.352 203 F C -2.182 173.146 175.800 -0.786 0.000 1.534 203 F CA -2.122 55.588 58.000 -0.483 0.000 1.097 203 F CB 0.162 38.985 39.000 -0.294 0.000 1.488 203 F HN -0.112 nan 8.300 nan 0.000 0.562 204 P HA 0.110 nan 4.420 nan 0.000 0.238 204 P C 1.022 177.893 177.300 -0.716 0.000 1.714 204 P CA 0.277 62.464 63.100 -1.522 0.000 0.908 204 P CB -0.005 31.126 31.700 -0.949 0.000 1.893 205 G N 0.648 109.174 108.800 -0.457 0.000 2.732 205 G HA2 -0.035 3.926 3.960 0.001 0.000 0.244 205 G HA3 -0.035 3.926 3.960 0.001 0.000 0.244 205 G C 0.402 175.391 174.900 0.149 0.000 1.226 205 G CA -0.210 44.839 45.100 -0.086 0.000 0.860 205 G HN 0.183 nan 8.290 nan 0.000 0.583 206 D N -1.234 119.215 120.400 0.082 0.000 2.433 206 D HA 0.174 4.814 4.640 0.001 0.000 0.211 206 D C 0.740 177.072 176.300 0.053 0.000 1.114 206 D CA 0.620 54.684 54.000 0.106 0.000 0.837 206 D CB 0.602 41.450 40.800 0.080 0.000 0.984 206 D HN 0.451 nan 8.370 nan 0.000 0.505 207 S N -1.323 114.387 115.700 0.015 0.000 2.611 207 S HA 0.217 4.687 4.470 0.001 0.000 0.268 207 S C 0.638 175.207 174.600 -0.053 0.000 1.156 207 S CA -0.762 57.428 58.200 -0.017 0.000 0.817 207 S CB 2.503 65.674 63.200 -0.048 0.000 1.122 207 S HN -0.187 nan 8.310 nan 0.000 0.466 208 E N 0.012 120.178 120.200 -0.056 0.000 2.114 208 E HA -0.208 4.143 4.350 0.001 0.000 0.199 208 E C 1.581 178.081 176.600 -0.168 0.000 1.008 208 E CA 2.006 58.356 56.400 -0.084 0.000 0.810 208 E CB -0.201 29.462 29.700 -0.061 0.000 0.739 208 E HN 0.611 nan 8.360 nan 0.000 0.456 209 I N -0.014 120.431 120.570 -0.208 0.000 2.716 209 I HA -0.129 4.041 4.170 0.001 0.000 0.259 209 I C 1.659 177.481 176.117 -0.491 0.000 1.172 209 I CA 0.966 62.027 61.300 -0.397 0.000 1.478 209 I CB 0.132 37.870 38.000 -0.436 0.000 1.104 209 I HN 0.016 nan 8.210 nan 0.000 0.439 210 D N 0.011 120.251 120.400 -0.267 0.000 2.218 210 D HA -0.265 4.375 4.640 0.001 0.000 0.204 210 D C 2.065 178.265 176.300 -0.167 0.000 0.976 210 D CA 1.167 55.066 54.000 -0.169 0.000 0.853 210 D CB 0.127 40.882 40.800 -0.074 0.000 0.939 210 D HN 0.403 nan 8.370 nan 0.000 0.481 211 Q N -0.165 119.515 119.800 -0.201 0.000 2.061 211 Q HA 0.043 4.384 4.340 0.001 0.000 0.195 211 Q C 2.240 178.049 176.000 -0.318 0.000 0.967 211 Q CA 0.817 56.499 55.803 -0.202 0.000 0.829 211 Q CB -0.541 28.111 28.738 -0.144 0.000 0.900 211 Q HN 0.328 nan 8.270 nan 0.000 0.450 212 L N -0.204 120.785 121.223 -0.390 0.000 2.011 212 L HA -0.255 4.085 4.340 0.001 0.000 0.225 212 L C 2.151 178.622 176.870 -0.666 0.000 1.084 212 L CA 1.776 56.230 54.840 -0.642 0.000 0.791 212 L CB -0.545 41.144 42.059 -0.617 0.000 0.898 212 L HN 0.330 nan 8.230 nan 0.000 0.440 213 F N -0.015 119.577 119.950 -0.596 0.000 2.293 213 F HA -0.117 4.412 4.527 0.002 0.000 0.300 213 F C 2.694 178.182 175.800 -0.520 0.000 1.086 213 F CA 0.895 58.599 58.000 -0.494 0.000 1.375 213 F CB -0.830 38.052 39.000 -0.197 0.000 1.045 213 F HN 0.116 nan 8.300 nan 0.000 0.516 214 R N 0.073 120.456 120.500 -0.195 0.000 2.073 214 R HA -0.079 4.262 4.340 0.001 0.000 0.229 214 R C 2.258 178.468 176.300 -0.150 0.000 1.120 214 R CA 1.319 57.331 56.100 -0.147 0.000 0.967 214 R CB -0.606 29.678 30.300 -0.027 0.000 0.862 214 R HN 0.262 nan 8.270 nan 0.000 0.436 215 I N 0.523 120.842 120.570 -0.418 0.000 2.127 215 I HA -0.287 3.884 4.170 0.001 0.000 0.241 215 I C 2.022 178.113 176.117 -0.043 0.000 1.075 215 I CA 1.350 62.275 61.300 -0.627 0.000 1.334 215 I CB -0.354 37.282 38.000 -0.606 0.000 1.040 215 I HN 0.012 nan 8.210 nan 0.000 0.405 216 F N 1.215 121.106 119.950 -0.098 0.000 2.202 216 F HA -0.170 4.358 4.527 0.001 0.000 0.301 216 F C 2.612 178.299 175.800 -0.189 0.000 1.082 216 F CA 1.195 59.184 58.000 -0.018 0.000 1.313 216 F CB -1.097 37.900 39.000 -0.005 0.000 1.024 216 F HN 0.031 nan 8.300 nan 0.000 0.495 217 R N -0.693 119.594 120.500 -0.356 0.000 2.193 217 R HA -0.090 4.250 4.340 0.001 0.000 0.229 217 R C 1.650 177.889 176.300 -0.103 0.000 1.110 217 R CA 1.661 57.441 56.100 -0.533 0.000 0.988 217 R CB -0.240 29.688 30.300 -0.620 0.000 0.871 217 R HN 0.302 nan 8.270 nan 0.000 0.458 218 T N -0.067 114.539 114.554 0.086 0.000 3.348 218 T HA 0.108 4.459 4.350 0.001 0.000 0.233 218 T C 1.655 176.489 174.700 0.223 0.000 0.960 218 T CA -0.102 62.093 62.100 0.159 0.000 1.343 218 T CB -0.243 68.765 68.868 0.233 0.000 1.068 218 T HN 0.017 nan 8.240 nan 0.000 0.410 219 L N 1.575 122.966 121.223 0.281 0.000 2.450 219 L HA 0.102 4.443 4.340 0.001 0.000 0.225 219 L C 1.412 178.482 176.870 0.334 0.000 1.145 219 L CA 0.641 55.641 54.840 0.266 0.000 0.801 219 L CB -1.739 40.349 42.059 0.048 0.000 0.924 219 L HN 0.662 nan 8.230 nan 0.000 0.447 220 G N 0.192 109.187 108.800 0.325 0.000 2.825 220 G HA2 -0.223 3.737 3.960 0.001 0.000 0.686 220 G HA3 -0.223 3.737 3.960 0.001 0.000 0.686 220 G C -0.048 175.017 174.900 0.275 0.000 1.362 220 G CA -0.355 44.928 45.100 0.304 0.000 0.975 220 G HN 0.093 nan 8.290 nan 0.000 0.594 221 T N 4.825 119.412 114.554 0.054 0.000 2.946 221 T HA 0.439 4.790 4.350 0.001 0.000 0.311 221 T C -1.207 173.242 174.700 -0.419 0.000 1.063 221 T CA 0.616 62.351 62.100 -0.608 0.000 1.139 221 T CB 1.075 69.633 68.868 -0.517 0.000 0.994 221 T HN 0.708 nan 8.240 nan 0.000 0.547 222 P HA 0.477 nan 4.420 nan 0.000 0.285 222 P C -0.981 176.263 177.300 -0.093 0.000 1.269 222 P CA -0.664 62.262 63.100 -0.289 0.000 0.844 222 P CB 1.282 32.721 31.700 -0.435 0.000 1.094 223 D N -0.747 119.658 120.400 0.009 0.000 2.726 223 D HA 0.259 4.900 4.640 0.001 0.000 0.241 223 D C 0.738 177.060 176.300 0.037 0.000 1.150 223 D CA -0.346 53.666 54.000 0.021 0.000 1.089 223 D CB 0.218 41.025 40.800 0.013 0.000 1.260 223 D HN 0.154 nan 8.370 nan 0.000 0.637 224 E N -0.739 119.465 120.200 0.007 0.000 2.340 224 E HA 0.087 4.438 4.350 0.001 0.000 0.198 224 E C 2.110 178.740 176.600 0.051 0.000 0.961 224 E CA 0.132 56.531 56.400 -0.002 0.000 0.905 224 E CB 0.338 30.004 29.700 -0.058 0.000 0.884 224 E HN 0.269 nan 8.360 nan 0.000 0.491 225 V N 1.199 121.143 119.914 0.050 0.000 2.219 225 V HA -0.253 3.868 4.120 0.001 0.000 0.248 225 V C 2.465 178.628 176.094 0.114 0.000 1.053 225 V CA 1.706 64.046 62.300 0.067 0.000 1.009 225 V CB -0.504 31.348 31.823 0.049 0.000 0.636 225 V HN 0.074 nan 8.190 nan 0.000 0.445 226 V N -2.270 117.725 119.914 0.134 0.000 2.667 226 V HA -0.106 4.014 4.120 0.001 0.000 0.252 226 V C 0.697 176.976 176.094 0.308 0.000 1.065 226 V CA 1.218 63.626 62.300 0.181 0.000 1.083 226 V CB -0.126 31.796 31.823 0.164 0.000 0.692 226 V HN 0.765 nan 8.190 nan 0.000 0.468 227 W N 1.680 123.016 121.300 0.060 0.000 2.183 227 W HA 0.443 5.103 4.660 0.001 0.000 0.289 227 W C -3.281 173.262 176.519 0.040 0.000 1.029 227 W CA -3.356 54.036 57.345 0.079 0.000 1.264 227 W CB 0.609 30.113 29.460 0.074 0.000 1.232 227 W HN 0.016 nan 8.180 nan 0.000 0.311 228 P HA 0.289 nan 4.420 nan 0.000 0.265 228 P C 0.861 178.162 177.300 0.002 0.000 1.193 228 P CA 2.697 65.853 63.100 0.093 0.000 0.765 228 P CB 1.151 32.920 31.700 0.117 0.000 0.823 229 G N 1.428 110.145 108.800 -0.138 0.000 3.922 229 G HA2 -0.345 3.615 3.960 0.001 0.000 0.208 229 G HA3 -0.345 3.615 3.960 0.001 0.000 0.208 229 G C 1.065 175.684 174.900 -0.467 0.000 1.491 229 G CA 0.472 45.417 45.100 -0.258 0.000 1.017 229 G HN 0.418 nan 8.290 nan 0.000 0.603 230 V N 0.014 119.440 119.914 -0.813 0.000 2.277 230 V HA -0.369 3.752 4.120 0.001 0.000 0.256 230 V C 3.000 178.740 176.094 -0.590 0.000 1.069 230 V CA 4.726 66.554 62.300 -0.786 0.000 1.096 230 V CB -2.445 29.061 31.823 -0.529 0.000 0.741 230 V HN 1.727 nan 8.190 nan 0.000 0.470 231 T N 0.165 114.239 114.554 -0.801 0.000 2.896 231 T HA -0.159 4.192 4.350 0.001 0.000 0.270 231 T C 1.324 175.547 174.700 -0.795 0.000 1.104 231 T CA 1.701 63.003 62.100 -1.329 0.000 1.115 231 T CB -0.822 67.599 68.868 -0.745 0.000 0.843 231 T HN 1.210 nan 8.240 nan 0.000 0.523 232 S N 0.295 115.727 115.700 -0.445 0.000 2.526 232 S HA 0.509 4.980 4.470 0.001 0.000 0.245 232 S C 0.092 174.601 174.600 -0.152 0.000 1.103 232 S CA -0.960 57.094 58.200 -0.243 0.000 1.095 232 S CB -0.400 62.692 63.200 -0.181 0.000 0.826 232 S HN 0.349 nan 8.310 nan 0.000 0.468 233 M N 1.770 121.305 119.600 -0.109 0.000 2.300 233 M HA 0.378 4.858 4.480 0.001 0.000 0.348 233 M C -1.982 174.349 176.300 0.052 0.000 1.151 233 M CA -2.303 52.981 55.300 -0.027 0.000 1.046 233 M CB 1.327 33.901 32.600 -0.045 0.000 1.647 233 M HN -0.076 nan 8.290 nan 0.000 0.451 234 P HA -0.214 nan 4.420 nan 0.000 0.218 234 P C 0.367 177.704 177.300 0.062 0.000 1.152 234 P CA 1.648 64.768 63.100 0.033 0.000 0.857 234 P CB 0.164 31.876 31.700 0.020 0.000 0.787 235 D N -3.747 116.709 120.400 0.093 0.000 2.367 235 D HA -0.004 4.636 4.640 0.001 0.000 0.207 235 D C 0.605 177.019 176.300 0.190 0.000 1.034 235 D CA -0.101 53.968 54.000 0.115 0.000 0.861 235 D CB -0.603 40.255 40.800 0.095 0.000 0.943 235 D HN 0.157 nan 8.370 nan 0.000 0.515 236 Y N 2.314 122.682 120.300 0.112 0.000 2.788 236 Y HA 0.005 4.555 4.550 0.001 0.000 0.341 236 Y C 0.179 175.956 175.900 -0.205 0.000 1.258 236 Y CA 0.205 58.370 58.100 0.108 0.000 1.503 236 Y CB 0.347 38.814 38.460 0.012 0.000 1.325 236 Y HN -0.326 nan 8.280 nan 0.000 0.614 237 K N 6.437 126.327 120.400 -0.850 0.000 2.535 237 K HA 0.231 4.552 4.320 0.001 0.000 0.251 237 K C -2.472 173.790 176.600 -0.564 0.000 0.942 237 K CA -1.717 54.167 56.287 -0.671 0.000 0.798 237 K CB 2.234 34.174 32.500 -0.934 0.000 1.267 237 K HN 0.244 nan 8.250 nan 0.000 0.434 238 P HA -0.093 nan 4.420 nan 0.000 0.237 238 P C 1.115 178.328 177.300 -0.144 0.000 1.178 238 P CA 0.570 63.667 63.100 -0.005 0.000 0.766 238 P CB 0.323 32.025 31.700 0.004 0.000 0.876 239 S N -0.958 114.593 115.700 -0.248 0.000 2.440 239 S HA -0.150 4.321 4.470 0.001 0.000 0.240 239 S C 0.752 175.308 174.600 -0.073 0.000 1.014 239 S CA 0.587 58.688 58.200 -0.165 0.000 0.980 239 S CB -1.052 62.062 63.200 -0.142 0.000 0.775 239 S HN -0.127 nan 8.310 nan 0.000 0.499 240 F N 2.982 122.901 119.950 -0.052 0.000 2.506 240 F HA 0.383 4.910 4.527 0.000 0.000 0.351 240 F C -1.763 173.893 175.800 -0.240 0.000 1.136 240 F CA -2.779 55.172 58.000 -0.081 0.000 1.298 240 F CB -0.394 38.525 39.000 -0.135 0.000 1.145 240 F HN 0.125 nan 8.300 nan 0.000 0.593 241 P HA 0.144 nan 4.420 nan 0.000 0.280 241 P C -0.951 175.913 177.300 -0.727 0.000 1.244 241 P CA -0.654 62.067 63.100 -0.631 0.000 0.784 241 P CB 0.660 31.670 31.700 -1.151 0.000 0.913 242 K N 3.496 123.572 120.400 -0.540 0.000 2.278 242 K HA 0.145 4.465 4.320 0.001 0.000 0.289 242 K C -0.149 176.150 176.600 -0.503 0.000 1.080 242 K CA 0.212 56.265 56.287 -0.391 0.000 0.934 242 K CB -0.200 32.164 32.500 -0.225 0.000 1.093 242 K HN 0.430 nan 8.250 nan 0.000 0.459 243 W N 1.261 122.497 121.300 -0.107 0.000 2.298 243 W HA 0.561 5.222 4.660 0.000 0.000 0.358 243 W C 0.032 176.533 176.519 -0.030 0.000 1.241 243 W CA -1.223 56.093 57.345 -0.047 0.000 1.385 243 W CB 1.066 30.524 29.460 -0.003 0.000 1.225 243 W HN 0.340 nan 8.180 nan 0.000 0.654 244 A N 1.886 124.870 122.820 0.273 0.000 2.291 244 A HA 0.471 4.791 4.320 0.001 0.000 0.311 244 A C -0.095 177.581 177.584 0.155 0.000 1.224 244 A CA -0.857 51.269 52.037 0.149 0.000 0.821 244 A CB 0.597 19.660 19.000 0.106 0.000 1.172 244 A HN 0.661 nan 8.150 nan 0.000 0.494 245 R N 2.366 122.946 120.500 0.135 0.000 2.474 245 R HA -0.039 4.301 4.340 0.001 0.000 0.290 245 R C -0.223 176.138 176.300 0.102 0.000 0.918 245 R CA 0.909 57.085 56.100 0.127 0.000 1.130 245 R CB 0.231 30.583 30.300 0.087 0.000 0.881 245 R HN 0.752 nan 8.270 nan 0.000 0.416 246 Q N 2.488 122.363 119.800 0.124 0.000 2.222 246 Q HA 0.058 4.399 4.340 0.001 0.000 0.252 246 Q C -0.806 175.271 176.000 0.128 0.000 0.926 246 Q CA -0.600 55.269 55.803 0.111 0.000 0.899 246 Q CB 1.474 30.277 28.738 0.108 0.000 1.250 246 Q HN 0.653 nan 8.270 nan 0.000 0.441 247 D N 1.608 122.064 120.400 0.093 0.000 2.417 247 D HA -0.047 4.594 4.640 0.001 0.000 0.250 247 D C 0.605 177.024 176.300 0.198 0.000 1.166 247 D CA 0.128 54.186 54.000 0.097 0.000 0.881 247 D CB 0.471 41.301 40.800 0.051 0.000 1.164 247 D HN 0.381 nan 8.370 nan 0.000 0.467 248 F N 2.008 121.926 119.950 -0.054 0.000 2.161 248 F HA -0.198 4.330 4.527 0.001 0.000 0.300 248 F C 2.689 178.433 175.800 -0.094 0.000 1.089 248 F CA 1.162 59.110 58.000 -0.088 0.000 1.282 248 F CB -0.901 38.038 39.000 -0.101 0.000 1.010 248 F HN 0.415 nan 8.300 nan 0.000 0.485 249 S N -1.042 114.740 115.700 0.138 0.000 2.603 249 S HA -0.083 4.387 4.470 0.001 0.000 0.229 249 S C 1.869 176.467 174.600 -0.003 0.000 0.972 249 S CA 0.337 58.560 58.200 0.038 0.000 0.935 249 S CB -0.240 62.983 63.200 0.038 0.000 0.769 249 S HN 0.166 nan 8.310 nan 0.000 0.536 250 K N 1.298 121.701 120.400 0.006 0.000 2.076 250 K HA 0.130 4.451 4.320 0.001 0.000 0.204 250 K C 2.089 178.638 176.600 -0.085 0.000 1.051 250 K CA 1.210 57.481 56.287 -0.027 0.000 0.949 250 K CB -0.634 31.864 32.500 -0.003 0.000 0.726 250 K HN 0.467 nan 8.250 nan 0.000 0.443 251 V N 0.966 120.797 119.914 -0.138 0.000 2.591 251 V HA -0.071 4.050 4.120 0.001 0.000 0.249 251 V C 1.669 177.593 176.094 -0.283 0.000 1.053 251 V CA 1.068 63.215 62.300 -0.254 0.000 1.068 251 V CB -0.455 31.117 31.823 -0.419 0.000 0.689 251 V HN 0.116 nan 8.190 nan 0.000 0.462 252 V N -4.310 115.453 119.914 -0.252 0.000 2.724 252 V HA 0.463 4.583 4.120 0.001 0.000 0.341 252 V C -1.623 174.385 176.094 -0.145 0.000 1.254 252 V CA -1.339 60.808 62.300 -0.255 0.000 1.261 252 V CB 0.454 32.041 31.823 -0.394 0.000 1.445 252 V HN 0.177 nan 8.190 nan 0.000 0.652 253 P HA -0.131 nan 4.420 nan 0.000 0.218 253 P C -1.327 175.948 177.300 -0.042 0.000 1.165 253 P CA 2.795 65.859 63.100 -0.059 0.000 0.922 253 P CB -1.096 30.572 31.700 -0.053 0.000 0.794 254 P HA -0.081 nan 4.420 nan 0.000 0.221 254 P C 0.353 177.659 177.300 0.010 0.000 1.145 254 P CA 0.685 63.777 63.100 -0.012 0.000 0.795 254 P CB -0.242 31.451 31.700 -0.012 0.000 0.775 255 L N 1.282 122.497 121.223 -0.013 0.000 2.416 255 L HA 0.090 4.431 4.340 0.001 0.000 0.272 255 L C 0.708 177.616 176.870 0.063 0.000 1.161 255 L CA 0.027 54.885 54.840 0.030 0.000 0.845 255 L CB -0.138 41.885 42.059 -0.061 0.000 1.119 255 L HN -0.015 nan 8.230 nan 0.000 0.464 256 D N 1.623 122.099 120.400 0.127 0.000 2.348 256 D HA 0.079 4.719 4.640 0.001 0.000 0.249 256 D C 0.697 177.075 176.300 0.130 0.000 1.110 256 D CA -0.437 53.629 54.000 0.110 0.000 0.967 256 D CB 0.530 41.395 40.800 0.109 0.000 1.139 256 D HN 0.521 nan 8.370 nan 0.000 0.466 257 E N -0.136 120.124 120.200 0.100 0.000 2.187 257 E HA -0.211 4.140 4.350 0.001 0.000 0.199 257 E C 1.093 177.776 176.600 0.138 0.000 1.004 257 E CA 1.565 58.021 56.400 0.093 0.000 0.813 257 E CB -0.037 29.704 29.700 0.067 0.000 0.736 257 E HN 0.448 nan 8.360 nan 0.000 0.468 258 D N -0.390 120.129 120.400 0.199 0.000 2.085 258 D HA -0.058 4.583 4.640 0.001 0.000 0.199 258 D C 2.105 178.610 176.300 0.342 0.000 0.981 258 D CA 1.392 55.573 54.000 0.302 0.000 0.834 258 D CB -0.710 40.277 40.800 0.310 0.000 0.992 258 D HN 0.232 nan 8.370 nan 0.000 0.457 259 G N 1.188 110.224 108.800 0.393 0.000 2.681 259 G HA2 -0.359 3.602 3.960 0.001 0.000 0.220 259 G HA3 -0.359 3.602 3.960 0.001 0.000 0.220 259 G C 1.741 176.540 174.900 -0.169 0.000 1.210 259 G CA 1.090 46.083 45.100 -0.179 0.000 0.783 259 G HN 0.260 nan 8.290 nan 0.000 0.609 260 R N -0.052 120.434 120.500 -0.023 0.000 2.105 260 R HA -0.076 4.264 4.340 0.001 0.000 0.239 260 R C 2.991 179.347 176.300 0.094 0.000 1.135 260 R CA 1.423 57.557 56.100 0.058 0.000 0.967 260 R CB -0.488 29.890 30.300 0.131 0.000 0.861 260 R HN 0.462 nan 8.270 nan 0.000 0.442 261 S N 0.859 116.613 115.700 0.090 0.000 2.356 261 S HA -0.129 4.341 4.470 0.001 0.000 0.223 261 S C 1.904 176.534 174.600 0.049 0.000 1.032 261 S CA 1.020 59.286 58.200 0.111 0.000 1.005 261 S CB -0.158 63.174 63.200 0.220 0.000 0.867 261 S HN 0.226 nan 8.310 nan 0.000 0.449 262 L N 1.534 122.692 121.223 -0.108 0.000 1.994 262 L HA 0.070 4.410 4.340 0.001 0.000 0.208 262 L C 2.188 178.985 176.870 -0.121 0.000 1.071 262 L CA 1.802 56.415 54.840 -0.379 0.000 0.745 262 L CB -1.306 40.386 42.059 -0.612 0.000 0.892 262 L HN 0.427 nan 8.230 nan 0.000 0.431 263 L N -0.079 121.083 121.223 -0.102 0.000 1.991 263 L HA -0.293 4.047 4.340 0.001 0.000 0.221 263 L C 2.852 179.770 176.870 0.080 0.000 1.079 263 L CA 2.538 57.314 54.840 -0.107 0.000 0.778 263 L CB -1.292 40.586 42.059 -0.302 0.000 0.893 263 L HN 0.664 nan 8.230 nan 0.000 0.437 264 S N -1.687 114.169 115.700 0.260 0.000 2.469 264 S HA -0.201 4.269 4.470 0.001 0.000 0.238 264 S C 1.706 176.362 174.600 0.093 0.000 0.998 264 S CA 1.202 59.529 58.200 0.211 0.000 0.957 264 S CB -0.426 62.589 63.200 -0.309 0.000 0.764 264 S HN 0.733 nan 8.310 nan 0.000 0.514 265 Q N 0.305 120.159 119.800 0.090 0.000 2.089 265 Q HA 0.092 4.433 4.340 0.001 0.000 0.195 265 Q C 2.303 178.364 176.000 0.101 0.000 0.963 265 Q CA 1.173 57.049 55.803 0.121 0.000 0.834 265 Q CB -0.401 28.386 28.738 0.082 0.000 0.906 265 Q HN 0.528 nan 8.270 nan 0.000 0.452 266 M N 0.842 120.473 119.600 0.053 0.000 2.152 266 M HA -0.247 4.234 4.480 0.001 0.000 0.251 266 M C 1.564 177.863 176.300 -0.001 0.000 1.080 266 M CA 1.699 57.019 55.300 0.033 0.000 1.079 266 M CB -0.393 32.217 32.600 0.018 0.000 1.317 266 M HN 0.171 nan 8.290 nan 0.000 0.404 267 L N -1.351 119.830 121.223 -0.070 0.000 2.653 267 L HA 0.102 4.443 4.340 0.001 0.000 0.232 267 L C 0.848 177.737 176.870 0.032 0.000 1.169 267 L CA -0.522 54.179 54.840 -0.232 0.000 0.951 267 L CB -0.867 40.930 42.059 -0.437 0.000 1.181 267 L HN 0.261 nan 8.230 nan 0.000 0.460 268 H N -0.692 118.390 119.070 0.020 0.000 2.929 268 H HA -0.089 4.468 4.556 0.001 0.000 0.358 268 H C 0.432 175.758 175.328 -0.003 0.000 1.111 268 H CA 0.849 56.894 56.048 -0.006 0.000 1.409 268 H CB 1.004 30.768 29.762 0.003 0.000 1.373 268 H HN 0.042 nan 8.280 nan 0.000 0.610 269 Y N 0.683 120.923 120.300 -0.099 0.000 2.206 269 Y HA -0.138 4.412 4.550 0.001 0.000 0.292 269 Y C 1.261 176.617 175.900 -0.907 0.000 1.123 269 Y CA 1.077 58.940 58.100 -0.395 0.000 1.142 269 Y CB -0.083 38.189 38.460 -0.314 0.000 1.006 269 Y HN 0.593 nan 8.280 nan 0.000 0.518 270 D N 1.170 121.278 120.400 -0.486 0.000 2.346 270 D HA 0.020 4.661 4.640 0.001 0.000 0.260 270 D C -1.942 174.228 176.300 -0.216 0.000 1.252 270 D CA -1.860 51.779 54.000 -0.602 0.000 0.895 270 D CB 1.159 41.933 40.800 -0.042 0.000 1.097 270 D HN 0.036 nan 8.370 nan 0.000 0.489 271 P HA -0.144 nan 4.420 nan 0.000 0.217 271 P C 0.810 178.098 177.300 -0.020 0.000 1.148 271 P CA 0.993 64.061 63.100 -0.052 0.000 0.834 271 P CB 0.246 31.956 31.700 0.017 0.000 0.783 272 N N -0.994 117.709 118.700 0.004 0.000 2.494 272 N HA -0.038 4.703 4.740 0.001 0.000 0.182 272 N C 1.174 176.662 175.510 -0.037 0.000 1.076 272 N CA 0.741 53.794 53.050 0.006 0.000 0.908 272 N CB 0.100 38.614 38.487 0.045 0.000 0.967 272 N HN 0.269 nan 8.380 nan 0.000 0.449 273 K N 0.488 120.832 120.400 -0.092 0.000 2.380 273 K HA 0.101 4.422 4.320 0.001 0.000 0.198 273 K C 0.735 177.141 176.600 -0.323 0.000 1.070 273 K CA -0.219 55.919 56.287 -0.249 0.000 1.040 273 K CB 0.999 33.243 32.500 -0.427 0.000 0.903 273 K HN 0.071 nan 8.250 nan 0.000 0.549 274 R N 2.242 122.648 120.500 -0.157 0.000 2.489 274 R HA 0.135 4.476 4.340 0.001 0.000 0.287 274 R C 0.106 176.394 176.300 -0.020 0.000 1.053 274 R CA -0.046 56.024 56.100 -0.049 0.000 1.036 274 R CB 0.263 30.613 30.300 0.083 0.000 0.966 274 R HN 0.065 nan 8.270 nan 0.000 0.432 275 I N 3.059 123.634 120.570 0.008 0.000 2.836 275 I HA -0.064 4.106 4.170 0.001 0.000 0.285 275 I C 0.410 176.566 176.117 0.064 0.000 1.174 275 I CA 0.442 61.763 61.300 0.035 0.000 1.405 275 I CB 0.940 38.979 38.000 0.065 0.000 1.385 275 I HN 0.832 nan 8.210 nan 0.000 0.594 276 S N 5.554 121.299 115.700 0.074 0.000 2.652 276 S HA 0.471 4.942 4.470 0.001 0.000 0.270 276 S C 0.870 175.550 174.600 0.134 0.000 1.243 276 S CA -0.118 58.143 58.200 0.102 0.000 0.999 276 S CB 1.709 64.967 63.200 0.097 0.000 0.973 276 S HN 0.808 nan 8.310 nan 0.000 0.544 277 A N 2.128 125.054 122.820 0.177 0.000 1.835 277 A HA -0.065 4.255 4.320 0.001 0.000 0.215 277 A C 2.074 179.719 177.584 0.101 0.000 1.199 277 A CA 1.990 54.109 52.037 0.136 0.000 0.615 277 A CB -1.467 17.612 19.000 0.131 0.000 0.838 277 A HN 1.047 nan 8.150 nan 0.000 0.444 278 K N -0.721 119.745 120.400 0.111 0.000 2.008 278 K HA -0.338 3.983 4.320 0.001 0.000 0.231 278 K C 2.083 178.747 176.600 0.107 0.000 1.031 278 K CA 2.589 58.932 56.287 0.093 0.000 0.995 278 K CB -0.570 31.988 32.500 0.097 0.000 0.747 278 K HN 0.436 nan 8.250 nan 0.000 0.447 279 A N 0.303 123.194 122.820 0.119 0.000 1.877 279 A HA -0.088 4.232 4.320 0.001 0.000 0.216 279 A C 2.367 180.068 177.584 0.196 0.000 1.186 279 A CA 2.268 54.388 52.037 0.140 0.000 0.620 279 A CB -1.092 17.980 19.000 0.119 0.000 0.822 279 A HN 0.629 nan 8.150 nan 0.000 0.443 280 A N -0.270 122.667 122.820 0.195 0.000 1.958 280 A HA -0.188 4.133 4.320 0.001 0.000 0.221 280 A C 2.141 179.967 177.584 0.403 0.000 1.178 280 A CA 1.767 53.970 52.037 0.276 0.000 0.642 280 A CB -0.712 18.423 19.000 0.224 0.000 0.816 280 A HN 0.513 nan 8.150 nan 0.000 0.453 281 L N -1.255 120.110 121.223 0.235 0.000 2.191 281 L HA -0.165 4.176 4.340 0.001 0.000 0.212 281 L C 2.793 179.902 176.870 0.398 0.000 1.103 281 L CA 0.881 55.836 54.840 0.193 0.000 0.769 281 L CB -0.318 41.739 42.059 -0.002 0.000 0.908 281 L HN 0.452 nan 8.230 nan 0.000 0.438 282 A N -2.271 120.745 122.820 0.327 0.000 2.238 282 A HA -0.086 4.235 4.320 0.001 0.000 0.208 282 A C 0.968 178.762 177.584 0.351 0.000 1.177 282 A CA 0.011 52.223 52.037 0.293 0.000 0.804 282 A CB -0.656 18.459 19.000 0.192 0.000 0.823 282 A HN 0.313 nan 8.150 nan 0.000 0.482 283 H N 0.336 119.612 119.070 0.344 0.000 2.764 283 H HA 0.094 4.650 4.556 0.001 0.000 0.341 283 H C -1.605 173.860 175.328 0.230 0.000 1.072 283 H CA -1.286 54.920 56.048 0.264 0.000 1.444 283 H CB 1.147 31.061 29.762 0.253 0.000 1.458 283 H HN 0.001 nan 8.280 nan 0.000 0.572 284 P HA -0.258 nan 4.420 nan 0.000 0.219 284 P C 1.319 178.682 177.300 0.103 0.000 1.153 284 P CA 1.429 64.511 63.100 -0.031 0.000 0.865 284 P CB -0.273 31.283 31.700 -0.239 0.000 0.788 285 F N -1.648 118.397 119.950 0.158 0.000 2.408 285 F HA -0.099 4.429 4.527 0.001 0.000 0.300 285 F C 1.339 176.940 175.800 -0.332 0.000 1.090 285 F CA 0.962 58.899 58.000 -0.104 0.000 1.427 285 F CB -0.381 38.489 39.000 -0.216 0.000 1.070 285 F HN -0.207 nan 8.300 nan 0.000 0.549 286 F N 0.137 120.184 119.950 0.162 0.000 2.732 286 F HA 0.110 4.637 4.527 0.001 0.000 0.303 286 F C 2.116 177.783 175.800 -0.222 0.000 1.110 286 F CA 0.118 58.089 58.000 -0.048 0.000 1.355 286 F CB -0.824 38.234 39.000 0.096 0.000 1.081 286 F HN 0.027 nan 8.300 nan 0.000 0.565 287 Q N 1.215 120.969 119.800 -0.076 0.000 2.050 287 Q HA -0.180 4.160 4.340 0.001 0.000 0.202 287 Q C 1.127 177.058 176.000 -0.116 0.000 0.980 287 Q CA 1.981 57.746 55.803 -0.063 0.000 0.840 287 Q CB -0.155 28.540 28.738 -0.072 0.000 0.898 287 Q HN 0.354 nan 8.270 nan 0.000 0.424 288 D N -0.781 119.519 120.400 -0.167 0.000 2.738 288 D HA 0.055 4.695 4.640 0.001 0.000 0.246 288 D C -0.369 175.820 176.300 -0.185 0.000 1.270 288 D CA -0.366 53.540 54.000 -0.156 0.000 0.833 288 D CB -0.370 40.344 40.800 -0.143 0.000 1.040 288 D HN 0.071 nan 8.370 nan 0.000 0.487 289 V N 1.207 120.987 119.914 -0.224 0.000 2.788 289 V HA 0.182 4.302 4.120 0.001 0.000 0.307 289 V C 1.143 177.123 176.094 -0.191 0.000 1.069 289 V CA 1.296 63.452 62.300 -0.239 0.000 1.173 289 V CB 0.898 32.453 31.823 -0.447 0.000 0.925 289 V HN 0.691 nan 8.190 nan 0.000 0.492 290 T N 3.072 117.543 114.554 -0.138 0.000 1.559 290 T HA 0.478 4.828 4.350 0.001 0.000 0.177 290 T C 0.174 174.832 174.700 -0.070 0.000 0.688 290 T CA -0.056 61.986 62.100 -0.097 0.000 1.094 290 T CB 0.678 69.498 68.868 -0.081 0.000 3.358 290 T HN 0.425 nan 8.240 nan 0.000 0.413 291 K N 1.874 122.235 120.400 -0.066 0.000 3.460 291 K HA 0.264 4.585 4.320 0.001 0.000 0.151 291 K C -3.010 173.551 176.600 -0.064 0.000 1.214 291 K CA -0.609 55.646 56.287 -0.053 0.000 0.746 291 K CB 0.225 32.712 32.500 -0.021 0.000 0.933 291 K HN 0.468 nan 8.250 nan 0.000 0.424 292 P HA 0.092 nan 4.420 nan 0.000 0.269 292 P C -0.115 177.137 177.300 -0.081 0.000 1.215 292 P CA -0.496 62.558 63.100 -0.077 0.000 0.780 292 P CB 0.949 32.603 31.700 -0.076 0.000 0.898 293 V N -0.893 118.985 119.914 -0.060 0.000 2.716 293 V HA 0.582 4.702 4.120 0.001 0.000 0.304 293 V C -2.451 173.631 176.094 -0.020 0.000 1.053 293 V CA -2.300 59.969 62.300 -0.051 0.000 0.984 293 V CB 0.358 32.148 31.823 -0.055 0.000 1.021 293 V HN 0.388 nan 8.190 nan 0.000 0.467 294 P HA 0.222 nan 4.420 nan 0.000 0.272 294 P C -0.698 176.683 177.300 0.134 0.000 1.240 294 P CA 0.049 63.224 63.100 0.126 0.000 0.791 294 P CB 0.044 31.625 31.700 -0.199 0.000 0.978 295 H N 0.540 119.757 119.070 0.246 0.000 2.799 295 H HA 0.247 4.804 4.556 0.001 0.000 0.225 295 H C 0.087 175.516 175.328 0.169 0.000 1.904 295 H CA -0.529 55.620 56.048 0.167 0.000 1.344 295 H CB -0.670 29.185 29.762 0.155 0.000 1.744 295 H HN 0.125 nan 8.280 nan 0.000 0.542 296 L N 0.000 121.365 121.223 0.237 0.000 2.949 296 L HA 0.000 4.341 4.340 0.001 0.000 0.249 296 L CA 0.000 54.916 54.840 0.127 0.000 0.813 296 L CB 0.000 42.028 42.059 -0.052 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502