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 1z5o_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIGIIGAME EEVTLLRDKI ENRQTISLGG CEIYTGQLNG TEVALLKSGI DATA SEQUENCE GKVAAALGAT LLLEHCKPDV IINTGSAGGL APTLKVGDIV VSDEARYHDA DATA SEQUENCE DVTAFGYEYG QLPGCPAGFK ADDKLIAAAE ACIAELNLNA VRGLIVSGDA DATA SEQUENCE FINGSVGLAK IRHNFPQAIA VEMEATAIAH VCHNFNVPFV VVRAISNVAD DATA SEQUENCE QQSHLSFDEF LAVAAKQSSL MVESLVQKLA HG 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 0.000 176.288 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.039 0.000 1.302 2 K N 2.939 123.332 120.400 -0.011 0.000 2.358 2 K HA 0.704 5.024 4.320 -0.000 0.000 0.260 2 K C -1.866 174.733 176.600 -0.002 0.000 0.956 2 K CA -0.564 55.721 56.287 -0.004 0.000 0.834 2 K CB 1.362 33.861 32.500 -0.001 0.000 1.102 2 K HN 0.832 nan 8.250 nan 0.000 0.431 3 I N 3.588 124.159 120.570 0.002 0.000 2.321 3 I HA 0.237 4.407 4.170 -0.000 0.000 0.291 3 I C 0.707 176.835 176.117 0.017 0.000 0.998 3 I CA -0.669 60.636 61.300 0.008 0.000 1.227 3 I CB 1.670 39.673 38.000 0.006 0.000 1.368 3 I HN 0.702 nan 8.210 nan 0.000 0.466 4 G N 7.399 116.210 108.800 0.020 0.000 2.390 4 G HA2 0.668 4.627 3.960 -0.000 0.000 0.270 4 G HA3 0.668 4.627 3.960 -0.000 0.000 0.270 4 G C -0.571 174.349 174.900 0.033 0.000 1.211 4 G CA -0.315 44.797 45.100 0.021 0.000 0.842 4 G HN 0.529 nan 8.290 nan 0.000 0.519 5 I N 1.538 122.129 120.570 0.035 0.000 2.533 5 I HA 0.412 4.582 4.170 -0.000 0.000 0.290 5 I C -0.684 175.459 176.117 0.044 0.000 1.056 5 I CA -0.628 60.700 61.300 0.046 0.000 1.057 5 I CB 2.434 40.465 38.000 0.052 0.000 1.240 5 I HN 0.219 nan 8.210 nan 0.000 0.423 6 I N 4.430 125.026 120.570 0.045 0.000 2.499 6 I HA 0.624 4.793 4.170 -0.000 0.000 0.288 6 I C 0.049 176.195 176.117 0.049 0.000 1.048 6 I CA -0.364 60.958 61.300 0.038 0.000 1.062 6 I CB 2.161 40.172 38.000 0.019 0.000 1.238 6 I HN 0.665 nan 8.210 nan 0.000 0.426 7 G N 2.798 111.632 108.800 0.057 0.000 2.519 7 G HA2 0.639 4.598 3.960 -0.000 0.000 0.307 7 G HA3 0.639 4.598 3.960 -0.000 0.000 0.307 7 G C 0.171 175.109 174.900 0.063 0.000 1.266 7 G CA -0.150 44.988 45.100 0.064 0.000 0.970 7 G HN 0.687 nan 8.290 nan 0.000 0.481 8 A N 1.004 123.866 122.820 0.070 0.000 1.887 8 A HA 0.423 4.743 4.320 -0.000 0.000 0.212 8 A C 1.242 178.870 177.584 0.073 0.000 1.198 8 A CA 0.690 52.768 52.037 0.069 0.000 0.628 8 A CB -0.220 18.829 19.000 0.083 0.000 0.847 8 A HN 0.584 nan 8.150 nan 0.000 0.449 9 M N -0.719 118.932 119.600 0.085 0.000 2.478 9 M HA 0.250 4.730 4.480 -0.000 0.000 0.327 9 M C 0.995 177.336 176.300 0.069 0.000 1.187 9 M CA -0.254 55.095 55.300 0.081 0.000 1.022 9 M CB 1.479 34.139 32.600 0.100 0.000 1.629 9 M HN 0.511 nan 8.290 nan 0.000 0.461 10 E N 1.523 121.760 120.200 0.061 0.000 2.097 10 E HA -0.277 4.073 4.350 -0.000 0.000 0.196 10 E C 1.505 178.120 176.600 0.025 0.000 1.000 10 E CA 2.149 58.577 56.400 0.047 0.000 0.804 10 E CB 0.092 29.814 29.700 0.036 0.000 0.740 10 E HN 0.807 nan 8.360 nan 0.000 0.454 11 E N 0.091 120.304 120.200 0.022 0.000 2.160 11 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 11 E C 1.733 178.333 176.600 0.001 0.000 0.991 11 E CA 1.549 57.950 56.400 0.002 0.000 0.810 11 E CB 0.096 29.791 29.700 -0.008 0.000 0.742 11 E HN 0.424 nan 8.360 nan 0.000 0.466 12 E N -0.599 119.614 120.200 0.022 0.000 2.230 12 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 12 E C 1.957 178.574 176.600 0.029 0.000 0.987 12 E CA 1.078 57.493 56.400 0.026 0.000 0.841 12 E CB 0.541 30.270 29.700 0.048 0.000 0.783 12 E HN 0.323 nan 8.360 nan 0.000 0.481 13 V N -2.816 117.119 119.914 0.035 0.000 3.661 13 V HA 0.103 4.223 4.120 -0.000 0.000 0.271 13 V C 2.032 178.113 176.094 -0.023 0.000 1.315 13 V CA 0.775 63.097 62.300 0.038 0.000 1.072 13 V CB 0.369 32.257 31.823 0.109 0.000 0.830 13 V HN 0.055 nan 8.190 nan 0.000 0.443 14 T N 1.134 115.664 114.554 -0.040 0.000 2.746 14 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 14 T C 1.784 176.436 174.700 -0.080 0.000 1.039 14 T CA 2.248 64.296 62.100 -0.086 0.000 1.142 14 T CB -0.346 68.485 68.868 -0.062 0.000 0.866 14 T HN 0.356 nan 8.240 nan 0.000 0.444 15 L N 0.817 122.012 121.223 -0.047 0.000 2.046 15 L HA 0.058 4.398 4.340 -0.000 0.000 0.208 15 L C 2.414 179.260 176.870 -0.039 0.000 1.077 15 L CA 1.475 56.292 54.840 -0.038 0.000 0.747 15 L CB -1.117 40.929 42.059 -0.022 0.000 0.896 15 L HN 0.349 nan 8.230 nan 0.000 0.432 16 L N -1.282 119.922 121.223 -0.033 0.000 2.072 16 L HA -0.165 4.175 4.340 -0.000 0.000 0.205 16 L C 2.719 179.558 176.870 -0.051 0.000 1.079 16 L CA 0.971 55.798 54.840 -0.022 0.000 0.752 16 L CB -0.475 41.588 42.059 0.007 0.000 0.906 16 L HN 0.236 nan 8.230 nan 0.000 0.436 17 R N 0.477 120.907 120.500 -0.116 0.000 2.103 17 R HA -0.212 4.128 4.340 -0.000 0.000 0.242 17 R C 1.754 177.960 176.300 -0.157 0.000 1.142 17 R CA 2.004 57.968 56.100 -0.227 0.000 0.960 17 R CB -0.231 29.750 30.300 -0.532 0.000 0.858 17 R HN 0.318 nan 8.270 nan 0.000 0.439 18 D N 0.308 120.635 120.400 -0.121 0.000 2.221 18 D HA -0.139 4.501 4.640 -0.000 0.000 0.204 18 D C 1.256 177.525 176.300 -0.051 0.000 0.982 18 D CA 1.259 55.210 54.000 -0.082 0.000 0.857 18 D CB 0.047 40.809 40.800 -0.063 0.000 0.934 18 D HN 0.380 nan 8.370 nan 0.000 0.475 19 K N -0.149 120.227 120.400 -0.040 0.000 2.379 19 K HA 0.171 4.491 4.320 -0.000 0.000 0.194 19 K C 0.664 177.259 176.600 -0.009 0.000 1.031 19 K CA -0.109 56.167 56.287 -0.019 0.000 1.037 19 K CB 0.868 33.362 32.500 -0.010 0.000 0.824 19 K HN 0.114 nan 8.250 nan 0.000 0.516 20 I N 2.722 123.286 120.570 -0.011 0.000 2.517 20 I HA -0.034 4.136 4.170 -0.000 0.000 0.285 20 I C 0.346 176.468 176.117 0.009 0.000 1.106 20 I CA 0.337 61.643 61.300 0.010 0.000 1.402 20 I CB 0.451 38.469 38.000 0.029 0.000 1.399 20 I HN 0.082 nan 8.210 nan 0.000 0.535 21 E N 4.903 125.112 120.200 0.015 0.000 2.250 21 E HA 0.283 4.632 4.350 -0.000 0.000 0.265 21 E C -0.082 176.529 176.600 0.020 0.000 1.033 21 E CA -0.750 55.657 56.400 0.013 0.000 0.888 21 E CB 0.709 30.415 29.700 0.010 0.000 1.151 21 E HN 0.493 nan 8.360 nan 0.000 0.412 22 N N 1.016 119.726 118.700 0.017 0.000 2.721 22 N HA -0.234 4.506 4.740 -0.000 0.000 0.249 22 N C -0.704 174.822 175.510 0.027 0.000 1.072 22 N CA 0.622 53.684 53.050 0.019 0.000 0.710 22 N CB -1.060 37.438 38.487 0.019 0.000 0.993 22 N HN 0.315 nan 8.380 nan 0.000 0.547 23 R N 1.192 121.710 120.500 0.030 0.000 2.347 23 R HA 0.210 4.550 4.340 -0.000 0.000 0.304 23 R C -0.271 176.060 176.300 0.053 0.000 1.072 23 R CA 0.315 56.443 56.100 0.047 0.000 0.980 23 R CB 0.514 30.838 30.300 0.040 0.000 0.986 23 R HN 0.280 nan 8.270 nan 0.000 0.448 24 Q N 1.452 121.292 119.800 0.066 0.000 2.433 24 Q HA 0.385 4.725 4.340 -0.000 0.000 0.279 24 Q C -1.162 174.887 176.000 0.081 0.000 1.105 24 Q CA -0.934 54.904 55.803 0.057 0.000 0.815 24 Q CB 2.958 31.716 28.738 0.033 0.000 1.403 24 Q HN 0.541 nan 8.270 nan 0.000 0.435 25 T N 1.315 115.905 114.554 0.059 0.000 2.841 25 T HA 0.586 4.935 4.350 -0.000 0.000 0.283 25 T C -0.629 174.044 174.700 -0.044 0.000 1.000 25 T CA -0.467 61.653 62.100 0.033 0.000 0.977 25 T CB 0.641 69.571 68.868 0.104 0.000 0.979 25 T HN 0.326 nan 8.240 nan 0.000 0.446 26 I N 2.366 122.862 120.570 -0.124 0.000 2.362 26 I HA 0.394 4.564 4.170 -0.000 0.000 0.289 26 I C -0.018 175.996 176.117 -0.171 0.000 0.994 26 I CA -0.587 60.633 61.300 -0.134 0.000 1.158 26 I CB 1.732 39.639 38.000 -0.155 0.000 1.315 26 I HN 0.493 nan 8.210 nan 0.000 0.451 27 S N 7.323 122.945 115.700 -0.130 0.000 2.474 27 S HA 0.757 5.227 4.470 -0.000 0.000 0.321 27 S C -0.785 173.738 174.600 -0.128 0.000 1.080 27 S CA -0.497 57.630 58.200 -0.121 0.000 1.106 27 S CB 1.401 64.557 63.200 -0.073 0.000 0.984 27 S HN 0.420 nan 8.310 nan 0.000 0.464 28 L N 1.703 122.838 121.223 -0.146 0.000 2.556 28 L HA 0.706 5.045 4.340 -0.000 0.000 0.257 28 L C 0.466 177.265 176.870 -0.118 0.000 0.955 28 L CA 0.540 55.292 54.840 -0.146 0.000 0.850 28 L CB 1.100 43.014 42.059 -0.242 0.000 1.398 28 L HN 0.770 nan 8.230 nan 0.000 0.412 29 G N 2.351 111.100 108.800 -0.085 0.000 2.296 29 G HA2 0.065 4.025 3.960 -0.000 0.000 0.282 29 G HA3 0.065 4.025 3.960 -0.000 0.000 0.282 29 G C 1.177 176.043 174.900 -0.056 0.000 1.014 29 G CA 1.248 46.310 45.100 -0.063 0.000 0.812 29 G HN 2.372 nan 8.290 nan 0.000 0.508 30 G N -3.057 105.710 108.800 -0.056 0.000 2.159 30 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.256 30 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.256 30 G C 0.544 175.413 174.900 -0.053 0.000 0.977 30 G CA 0.683 45.756 45.100 -0.045 0.000 0.652 30 G HN 1.471 nan 8.290 nan 0.000 0.531 31 C N 0.110 119.362 119.300 -0.079 0.000 2.486 31 C HA 0.833 5.292 4.460 -0.000 0.000 0.348 31 C C 0.238 175.143 174.990 -0.142 0.000 1.203 31 C CA -0.778 58.181 59.018 -0.098 0.000 1.911 31 C CB 1.742 29.416 27.740 -0.110 0.000 2.340 31 C HN 0.502 nan 8.230 nan 0.000 0.511 32 E N 0.783 120.866 120.200 -0.196 0.000 2.248 32 E HA 0.618 4.968 4.350 -0.000 0.000 0.267 32 E C -1.436 174.818 176.600 -0.576 0.000 0.877 32 E CA -0.253 55.935 56.400 -0.353 0.000 0.759 32 E CB 2.002 31.508 29.700 -0.324 0.000 1.182 32 E HN 0.485 nan 8.360 nan 0.000 0.418 33 I N 2.813 123.018 120.570 -0.609 0.000 2.498 33 I HA 0.328 4.498 4.170 -0.000 0.000 0.290 33 I C -1.237 174.523 176.117 -0.594 0.000 1.032 33 I CA -0.903 60.077 61.300 -0.534 0.000 1.073 33 I CB 1.193 39.039 38.000 -0.258 0.000 1.251 33 I HN 0.455 nan 8.210 nan 0.000 0.426 34 Y N 3.501 123.793 120.300 -0.014 0.000 2.335 34 Y HA 0.513 5.062 4.550 -0.000 0.000 0.338 34 Y C 0.656 176.553 175.900 -0.005 0.000 0.977 34 Y CA -0.892 57.203 58.100 -0.009 0.000 1.114 34 Y CB 1.739 40.196 38.460 -0.005 0.000 1.182 34 Y HN 0.495 nan 8.280 nan 0.000 0.463 35 T N -0.303 114.312 114.554 0.102 0.000 2.950 35 T HA 0.966 5.316 4.350 -0.000 0.000 0.288 35 T C 0.288 175.028 174.700 0.066 0.000 1.035 35 T CA -0.216 61.921 62.100 0.063 0.000 1.028 35 T CB 1.975 70.861 68.868 0.029 0.000 1.109 35 T HN 1.181 nan 8.240 nan 0.000 0.514 36 G N 0.435 109.264 108.800 0.049 0.000 2.302 36 G HA2 0.271 4.231 3.960 -0.000 0.000 0.264 36 G HA3 0.271 4.231 3.960 -0.000 0.000 0.264 36 G C -1.990 172.933 174.900 0.039 0.000 1.335 36 G CA -0.954 44.171 45.100 0.042 0.000 0.982 36 G HN 0.881 nan 8.290 nan 0.000 0.473 37 Q N -0.585 119.237 119.800 0.035 0.000 2.309 37 Q HA 0.657 4.996 4.340 -0.000 0.000 0.264 37 Q C -1.249 174.773 176.000 0.036 0.000 1.008 37 Q CA -0.838 54.988 55.803 0.038 0.000 0.853 37 Q CB 2.885 31.645 28.738 0.037 0.000 1.314 37 Q HN 0.584 nan 8.270 nan 0.000 0.448 38 L N 3.477 124.726 121.223 0.043 0.000 2.316 38 L HA 0.354 4.694 4.340 -0.000 0.000 0.280 38 L C -0.630 176.269 176.870 0.048 0.000 1.006 38 L CA -0.001 54.862 54.840 0.039 0.000 0.836 38 L CB 0.716 42.798 42.059 0.039 0.000 1.221 38 L HN 0.585 nan 8.230 nan 0.000 0.418 39 N N 4.503 123.223 118.700 0.034 0.000 2.714 39 N HA -0.228 4.512 4.740 -0.000 0.000 0.252 39 N C 0.936 176.475 175.510 0.049 0.000 1.014 39 N CA 1.221 54.289 53.050 0.030 0.000 0.735 39 N CB -1.104 37.402 38.487 0.032 0.000 0.924 39 N HN 1.228 nan 8.380 nan 0.000 0.540 40 G N -1.941 106.889 108.800 0.050 0.000 2.143 40 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.248 40 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.248 40 G C 0.034 175.033 174.900 0.166 0.000 0.991 40 G CA 0.739 45.884 45.100 0.075 0.000 0.689 40 G HN 0.562 nan 8.290 nan 0.000 0.522 41 T N 0.021 114.654 114.554 0.132 0.000 2.848 41 T HA 0.507 4.857 4.350 -0.000 0.000 0.285 41 T C -0.376 174.356 174.700 0.053 0.000 0.995 41 T CA -0.535 61.626 62.100 0.101 0.000 0.970 41 T CB 2.181 71.094 68.868 0.076 0.000 0.976 41 T HN 0.299 nan 8.240 nan 0.000 0.441 42 E N 2.658 122.879 120.200 0.035 0.000 2.366 42 E HA 0.350 4.700 4.350 -0.000 0.000 0.266 42 E C -0.235 176.379 176.600 0.023 0.000 1.015 42 E CA -0.168 56.248 56.400 0.027 0.000 0.906 42 E CB 0.158 29.869 29.700 0.018 0.000 0.979 42 E HN 0.517 nan 8.360 nan 0.000 0.443 43 V N 0.833 120.765 119.914 0.030 0.000 3.141 43 V HA 0.985 5.105 4.120 -0.000 0.000 0.312 43 V C -0.811 175.304 176.094 0.034 0.000 1.157 43 V CA -0.769 61.549 62.300 0.031 0.000 1.041 43 V CB 1.892 33.739 31.823 0.041 0.000 1.071 43 V HN 0.699 nan 8.190 nan 0.000 0.441 44 A N 2.392 125.231 122.820 0.032 0.000 2.446 44 A HA 0.771 5.091 4.320 -0.000 0.000 0.282 44 A C -1.326 176.278 177.584 0.034 0.000 1.102 44 A CA -0.365 51.686 52.037 0.024 0.000 0.737 44 A CB 1.203 20.204 19.000 0.002 0.000 1.212 44 A HN 1.554 nan 8.150 nan 0.000 0.434 45 L N 3.646 124.909 121.223 0.067 0.000 2.276 45 L HA 0.723 5.063 4.340 -0.000 0.000 0.286 45 L C -0.948 175.947 176.870 0.042 0.000 1.024 45 L CA -0.674 54.229 54.840 0.105 0.000 0.826 45 L CB 1.152 43.342 42.059 0.217 0.000 1.211 45 L HN 0.651 nan 8.230 nan 0.000 0.422 46 L N 5.160 126.386 121.223 0.005 0.000 2.289 46 L HA 0.488 4.828 4.340 -0.000 0.000 0.285 46 L C -0.347 176.525 176.870 0.003 0.000 1.049 46 L CA -0.085 54.720 54.840 -0.058 0.000 0.804 46 L CB 0.948 42.974 42.059 -0.055 0.000 1.195 46 L HN 0.725 nan 8.230 nan 0.000 0.428 47 K N 2.779 123.169 120.400 -0.017 0.000 2.299 47 K HA 0.253 4.573 4.320 -0.000 0.000 0.268 47 K C 0.722 177.323 176.600 0.002 0.000 1.075 47 K CA 0.302 56.622 56.287 0.055 0.000 0.936 47 K CB 0.865 33.443 32.500 0.130 0.000 1.228 47 K HN 0.871 nan 8.250 nan 0.000 0.454 48 S N 2.674 118.379 115.700 0.009 0.000 2.446 48 S HA 0.166 4.635 4.470 -0.000 0.000 0.225 48 S C 0.904 175.505 174.600 0.001 0.000 1.016 48 S CA 0.325 58.521 58.200 -0.007 0.000 0.943 48 S CB -0.374 62.823 63.200 -0.005 0.000 0.786 48 S HN 0.945 nan 8.310 nan 0.000 0.508 49 G N 0.580 109.392 108.800 0.020 0.000 2.663 49 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.686 49 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.686 49 G C -0.728 174.191 174.900 0.031 0.000 1.288 49 G CA -0.538 44.576 45.100 0.023 0.000 0.836 49 G HN 0.485 nan 8.290 nan 0.000 0.584 50 I N 1.602 122.193 120.570 0.036 0.000 2.532 50 I HA 0.579 4.749 4.170 -0.000 0.000 0.292 50 I C 1.141 177.278 176.117 0.033 0.000 1.014 50 I CA 0.945 62.273 61.300 0.046 0.000 1.340 50 I CB 1.175 39.208 38.000 0.054 0.000 1.422 50 I HN 2.093 nan 8.210 nan 0.000 0.528 51 G N 4.588 113.412 108.800 0.040 0.000 2.619 51 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.686 51 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.686 51 G C 0.061 174.969 174.900 0.014 0.000 1.256 51 G CA -0.600 44.516 45.100 0.027 0.000 0.826 51 G HN 0.659 nan 8.290 nan 0.000 0.619 52 K N -0.140 120.263 120.400 0.006 0.000 2.057 52 K HA -0.009 4.311 4.320 -0.000 0.000 0.207 52 K C 2.590 179.172 176.600 -0.030 0.000 1.049 52 K CA 1.702 57.990 56.287 0.001 0.000 0.931 52 K CB -0.204 32.293 32.500 -0.005 0.000 0.714 52 K HN 0.320 nan 8.250 nan 0.000 0.440 53 V N 1.660 121.549 119.914 -0.041 0.000 2.358 53 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 53 V C 2.445 178.514 176.094 -0.041 0.000 1.047 53 V CA 1.993 64.263 62.300 -0.051 0.000 1.035 53 V CB -0.669 31.125 31.823 -0.048 0.000 0.658 53 V HN 0.358 nan 8.190 nan 0.000 0.452 54 A N 0.042 122.845 122.820 -0.027 0.000 1.902 54 A HA -0.132 4.187 4.320 -0.000 0.000 0.217 54 A C 2.406 179.974 177.584 -0.027 0.000 1.181 54 A CA 2.148 54.171 52.037 -0.023 0.000 0.623 54 A CB -0.772 18.221 19.000 -0.011 0.000 0.818 54 A HN 0.569 nan 8.150 nan 0.000 0.443 55 A N -0.344 122.462 122.820 -0.023 0.000 1.930 55 A HA 0.218 4.538 4.320 -0.000 0.000 0.217 55 A C 2.464 180.019 177.584 -0.049 0.000 1.175 55 A CA 1.920 53.940 52.037 -0.029 0.000 0.627 55 A CB -0.868 18.120 19.000 -0.020 0.000 0.815 55 A HN 1.000 nan 8.150 nan 0.000 0.443 56 A N -0.235 122.549 122.820 -0.061 0.000 1.898 56 A HA 0.012 4.332 4.320 -0.000 0.000 0.216 56 A C 2.198 179.745 177.584 -0.062 0.000 1.181 56 A CA 1.366 53.353 52.037 -0.084 0.000 0.620 56 A CB -0.588 18.341 19.000 -0.120 0.000 0.819 56 A HN 0.655 nan 8.150 nan 0.000 0.442 57 L N -0.500 120.692 121.223 -0.052 0.000 2.017 57 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 57 L C 2.422 179.264 176.870 -0.046 0.000 1.073 57 L CA 1.808 56.623 54.840 -0.042 0.000 0.745 57 L CB -0.759 41.276 42.059 -0.040 0.000 0.894 57 L HN 0.375 nan 8.230 nan 0.000 0.432 58 G N -0.571 108.199 108.800 -0.050 0.000 2.459 58 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.217 58 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.217 58 G C 1.638 176.501 174.900 -0.060 0.000 1.183 58 G CA 0.877 45.942 45.100 -0.058 0.000 0.776 58 G HN 0.603 nan 8.290 nan 0.000 0.552 59 A N 0.141 122.928 122.820 -0.055 0.000 1.908 59 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 59 A C 2.540 180.079 177.584 -0.074 0.000 1.181 59 A CA 2.538 54.539 52.037 -0.059 0.000 0.627 59 A CB -1.006 17.959 19.000 -0.059 0.000 0.818 59 A HN 0.320 nan 8.150 nan 0.000 0.445 60 T N 0.611 115.132 114.554 -0.054 0.000 2.708 60 T HA -0.112 4.237 4.350 -0.000 0.000 0.266 60 T C 1.809 176.460 174.700 -0.083 0.000 1.037 60 T CA 1.561 63.623 62.100 -0.062 0.000 1.146 60 T CB -0.418 68.459 68.868 0.016 0.000 0.865 60 T HN 0.388 nan 8.240 nan 0.000 0.435 61 L N 0.248 121.448 121.223 -0.038 0.000 2.046 61 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 61 L C 2.473 179.350 176.870 0.013 0.000 1.077 61 L CA 0.754 55.602 54.840 0.013 0.000 0.747 61 L CB -0.627 41.387 42.059 -0.075 0.000 0.896 61 L HN 0.203 nan 8.230 nan 0.000 0.432 62 L N -0.072 121.118 121.223 -0.055 0.000 2.012 62 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 62 L C 2.372 179.200 176.870 -0.070 0.000 1.073 62 L CA 1.761 56.568 54.840 -0.055 0.000 0.748 62 L CB -0.403 41.619 42.059 -0.062 0.000 0.891 62 L HN 0.082 nan 8.230 nan 0.000 0.431 63 L N -0.724 120.412 121.223 -0.145 0.000 1.989 63 L HA -0.213 4.126 4.340 -0.000 0.000 0.211 63 L C 2.666 179.392 176.870 -0.240 0.000 1.071 63 L CA 1.657 56.356 54.840 -0.234 0.000 0.749 63 L CB -0.837 40.953 42.059 -0.449 0.000 0.890 63 L HN 0.346 nan 8.230 nan 0.000 0.431 64 E N -0.675 119.369 120.200 -0.259 0.000 2.077 64 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 64 E C 2.032 178.507 176.600 -0.207 0.000 0.989 64 E CA 1.218 57.480 56.400 -0.231 0.000 0.800 64 E CB -0.168 29.416 29.700 -0.194 0.000 0.746 64 E HN 0.655 nan 8.360 nan 0.000 0.452 65 H N -1.501 117.500 119.070 -0.115 0.000 2.525 65 H HA 0.104 4.660 4.556 -0.000 0.000 0.275 65 H C 1.622 176.906 175.328 -0.072 0.000 0.984 65 H CA 0.652 56.651 56.048 -0.082 0.000 1.264 65 H CB 0.541 30.258 29.762 -0.076 0.000 1.432 65 H HN 0.201 nan 8.280 nan 0.000 0.549 66 C N -0.267 119.047 119.300 0.022 0.000 3.449 66 C HA 0.139 4.599 4.460 -0.000 0.000 0.404 66 C C 0.809 175.782 174.990 -0.029 0.000 1.383 66 C CA -0.444 58.572 59.018 -0.004 0.000 1.936 66 C CB 0.641 28.379 27.740 -0.004 0.000 2.738 66 C HN 0.393 nan 8.230 nan 0.000 0.663 67 K N 0.760 121.126 120.400 -0.057 0.000 3.730 67 K HA -0.162 4.158 4.320 -0.000 0.000 0.276 67 K C -2.481 174.098 176.600 -0.035 0.000 0.904 67 K CA 0.285 56.534 56.287 -0.062 0.000 0.741 67 K CB -1.338 31.129 32.500 -0.056 0.000 1.542 67 K HN 0.484 nan 8.250 nan 0.000 0.446 68 P HA 0.031 nan 4.420 nan 0.000 0.274 68 P C 0.126 177.424 177.300 -0.004 0.000 1.237 68 P CA -0.140 62.953 63.100 -0.012 0.000 0.793 68 P CB 0.671 32.367 31.700 -0.006 0.000 0.977 69 D N -0.549 119.852 120.400 0.002 0.000 2.194 69 D HA 0.015 4.655 4.640 -0.000 0.000 0.204 69 D C 0.849 177.162 176.300 0.022 0.000 0.964 69 D CA 1.308 55.313 54.000 0.008 0.000 0.846 69 D CB 0.338 41.139 40.800 0.001 0.000 0.962 69 D HN 0.302 nan 8.370 nan 0.000 0.490 70 V N -2.164 117.765 119.914 0.025 0.000 3.188 70 V HA 0.511 4.630 4.120 -0.000 0.000 0.305 70 V C -1.157 174.969 176.094 0.054 0.000 1.232 70 V CA -1.112 61.214 62.300 0.044 0.000 1.043 70 V CB 3.018 34.857 31.823 0.028 0.000 1.068 70 V HN -0.220 nan 8.190 nan 0.000 0.439 71 I N 2.465 123.091 120.570 0.093 0.000 2.509 71 I HA 0.571 4.741 4.170 -0.000 0.000 0.293 71 I C -0.694 175.496 176.117 0.121 0.000 1.020 71 I CA -0.622 60.737 61.300 0.099 0.000 1.088 71 I CB 1.895 39.963 38.000 0.112 0.000 1.267 71 I HN 0.635 nan 8.210 nan 0.000 0.430 72 I N 5.455 126.078 120.570 0.089 0.000 2.382 72 I HA 0.290 4.460 4.170 -0.000 0.000 0.286 72 I C 0.137 176.307 176.117 0.089 0.000 1.002 72 I CA -0.427 60.926 61.300 0.088 0.000 1.135 72 I CB 1.636 39.669 38.000 0.056 0.000 1.288 72 I HN 0.546 nan 8.210 nan 0.000 0.448 73 N N 4.592 123.360 118.700 0.113 0.000 2.426 73 N HA 0.347 5.087 4.740 -0.000 0.000 0.275 73 N C -0.775 174.782 175.510 0.078 0.000 1.019 73 N CA 0.037 53.140 53.050 0.088 0.000 0.941 73 N CB 1.524 40.067 38.487 0.094 0.000 1.123 73 N HN 0.580 nan 8.380 nan 0.000 0.486 74 T N 1.672 116.265 114.554 0.065 0.000 2.724 74 T HA 0.832 5.182 4.350 -0.000 0.000 0.274 74 T C -0.043 174.693 174.700 0.061 0.000 0.984 74 T CA 0.502 62.638 62.100 0.059 0.000 1.024 74 T CB 1.210 70.107 68.868 0.049 0.000 1.320 74 T HN 0.861 nan 8.240 nan 0.000 0.555 75 G N 1.023 109.856 108.800 0.055 0.000 2.318 75 G HA2 0.258 4.217 3.960 -0.000 0.000 0.367 75 G HA3 0.258 4.217 3.960 -0.000 0.000 0.367 75 G C -0.293 174.643 174.900 0.060 0.000 1.260 75 G CA 0.166 45.303 45.100 0.061 0.000 1.055 75 G HN 1.534 nan 8.290 nan 0.000 0.484 76 S N -0.560 115.188 115.700 0.079 0.000 2.745 76 S HA 1.041 5.510 4.470 -0.000 0.000 0.292 76 S C 0.198 174.878 174.600 0.133 0.000 1.133 76 S CA 0.868 59.116 58.200 0.080 0.000 0.998 76 S CB 1.827 65.046 63.200 0.033 0.000 1.087 76 S HN 2.636 nan 8.310 nan 0.000 0.551 77 A N -0.159 122.737 122.820 0.127 0.000 2.599 77 A HA 0.772 5.092 4.320 -0.000 0.000 0.290 77 A C -0.184 177.463 177.584 0.106 0.000 1.101 77 A CA -0.539 51.572 52.037 0.122 0.000 0.674 77 A CB 0.649 19.697 19.000 0.079 0.000 1.277 77 A HN 1.528 nan 8.150 nan 0.000 0.419 78 G N 0.193 109.031 108.800 0.063 0.000 2.327 78 G HA2 0.544 4.504 3.960 -0.000 0.000 0.302 78 G HA3 0.544 4.504 3.960 -0.000 0.000 0.302 78 G C 0.381 175.286 174.900 0.008 0.000 1.113 78 G CA 0.317 45.429 45.100 0.021 0.000 0.921 78 G HN 1.296 nan 8.290 nan 0.000 0.425 79 G N 0.976 109.781 108.800 0.010 0.000 2.406 79 G HA2 0.394 4.354 3.960 -0.000 0.000 0.251 79 G HA3 0.394 4.354 3.960 -0.000 0.000 0.251 79 G C 0.677 175.574 174.900 -0.005 0.000 1.271 79 G CA -0.443 44.658 45.100 0.001 0.000 0.859 79 G HN 0.575 nan 8.290 nan 0.000 0.540 80 L N 1.625 122.847 121.223 -0.001 0.000 2.685 80 L HA 0.296 4.636 4.340 -0.000 0.000 0.235 80 L C 1.826 178.697 176.870 0.003 0.000 1.070 80 L CA 0.007 54.846 54.840 -0.001 0.000 0.888 80 L CB -0.007 42.055 42.059 0.004 0.000 1.203 80 L HN 0.569 nan 8.230 nan 0.000 0.499 81 A N 1.689 124.512 122.820 0.004 0.000 2.477 81 A HA 0.244 4.564 4.320 -0.000 0.000 0.246 81 A C -1.266 176.317 177.584 -0.001 0.000 1.078 81 A CA -0.940 51.099 52.037 0.004 0.000 0.770 81 A CB -0.227 18.776 19.000 0.005 0.000 1.011 81 A HN 0.040 nan 8.150 nan 0.000 0.494 82 P HA -0.191 nan 4.420 nan 0.000 0.217 82 P C 1.147 178.442 177.300 -0.008 0.000 1.148 82 P CA 2.084 65.182 63.100 -0.004 0.000 0.828 82 P CB -0.209 31.490 31.700 -0.002 0.000 0.783 83 T N -3.688 110.861 114.554 -0.008 0.000 3.169 83 T HA 0.187 4.536 4.350 -0.000 0.000 0.250 83 T C 0.742 175.432 174.700 -0.016 0.000 1.111 83 T CA -0.232 61.862 62.100 -0.011 0.000 1.010 83 T CB -0.744 68.119 68.868 -0.008 0.000 0.984 83 T HN -0.050 nan 8.240 nan 0.000 0.537 84 L N 1.749 122.961 121.223 -0.018 0.000 2.326 84 L HA 0.548 4.887 4.340 -0.000 0.000 0.278 84 L C 0.167 177.012 176.870 -0.042 0.000 1.092 84 L CA -0.762 54.063 54.840 -0.026 0.000 0.810 84 L CB 0.912 42.959 42.059 -0.019 0.000 1.153 84 L HN -0.009 nan 8.230 nan 0.000 0.439 85 K N 1.696 122.061 120.400 -0.059 0.000 2.400 85 K HA 0.479 4.798 4.320 -0.000 0.000 0.246 85 K C -0.793 175.727 176.600 -0.133 0.000 0.995 85 K CA -0.861 55.369 56.287 -0.095 0.000 0.840 85 K CB 2.121 34.567 32.500 -0.091 0.000 1.293 85 K HN 0.343 nan 8.250 nan 0.000 0.445 86 V N -1.028 118.746 119.914 -0.234 0.000 2.814 86 V HA 0.313 4.433 4.120 -0.000 0.000 0.307 86 V C 1.224 177.193 176.094 -0.208 0.000 1.089 86 V CA 0.961 63.077 62.300 -0.307 0.000 1.212 86 V CB -0.309 31.048 31.823 -0.776 0.000 0.912 86 V HN 1.025 nan 8.190 nan 0.000 0.497 87 G N 2.265 110.993 108.800 -0.119 0.000 2.299 87 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.237 87 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.237 87 G C 0.032 174.909 174.900 -0.038 0.000 1.027 87 G CA 0.287 45.353 45.100 -0.058 0.000 0.619 87 G HN 0.913 nan 8.290 nan 0.000 0.513 88 D N 1.002 121.374 120.400 -0.047 0.000 2.361 88 D HA 0.439 5.079 4.640 -0.000 0.000 0.239 88 D C 1.061 177.353 176.300 -0.014 0.000 1.200 88 D CA 0.087 54.070 54.000 -0.028 0.000 0.915 88 D CB 0.573 41.354 40.800 -0.031 0.000 1.170 88 D HN 0.199 nan 8.370 nan 0.000 0.444 89 I N 0.771 121.337 120.570 -0.007 0.000 2.498 89 I HA 0.227 4.397 4.170 -0.000 0.000 0.301 89 I C 0.159 176.279 176.117 0.005 0.000 0.984 89 I CA -0.863 60.439 61.300 0.002 0.000 1.204 89 I CB 1.296 39.298 38.000 0.004 0.000 1.362 89 I HN 0.066 nan 8.210 nan 0.000 0.471 90 V N 3.991 123.913 119.914 0.013 0.000 2.540 90 V HA 0.698 4.818 4.120 -0.000 0.000 0.302 90 V C -0.486 175.621 176.094 0.021 0.000 1.035 90 V CA -0.677 61.633 62.300 0.017 0.000 0.873 90 V CB 1.688 33.524 31.823 0.023 0.000 0.992 90 V HN 0.378 nan 8.190 nan 0.000 0.428 91 V N 4.227 124.150 119.914 0.015 0.000 2.495 91 V HA 0.572 4.692 4.120 -0.000 0.000 0.298 91 V C 0.579 176.681 176.094 0.013 0.000 1.031 91 V CA -0.095 62.212 62.300 0.011 0.000 0.871 91 V CB 2.123 33.945 31.823 -0.002 0.000 0.988 91 V HN 1.184 nan 8.190 nan 0.000 0.432 92 S N 1.996 117.708 115.700 0.020 0.000 2.505 92 S HA 0.245 4.714 4.470 -0.000 0.000 0.276 92 S C 0.266 174.854 174.600 -0.020 0.000 1.274 92 S CA -0.478 57.741 58.200 0.031 0.000 1.053 92 S CB 1.191 64.452 63.200 0.102 0.000 0.919 92 S HN 0.694 nan 8.310 nan 0.000 0.490 93 D N 1.445 121.844 120.400 -0.001 0.000 2.277 93 D HA 0.197 4.837 4.640 -0.000 0.000 0.209 93 D C 0.540 176.842 176.300 0.003 0.000 0.970 93 D CA 0.792 54.782 54.000 -0.017 0.000 0.874 93 D CB 0.317 41.120 40.800 0.004 0.000 0.982 93 D HN 0.885 nan 8.370 nan 0.000 0.504 94 E N -1.026 119.211 120.200 0.061 0.000 2.416 94 E HA 0.558 4.908 4.350 -0.000 0.000 0.280 94 E C -1.967 174.730 176.600 0.162 0.000 1.055 94 E CA -0.818 55.663 56.400 0.135 0.000 0.825 94 E CB 1.712 31.460 29.700 0.080 0.000 1.312 94 E HN -0.100 nan 8.360 nan 0.000 0.452 95 A N 2.671 125.618 122.820 0.212 0.000 2.393 95 A HA 0.855 5.175 4.320 -0.000 0.000 0.306 95 A C -1.074 176.511 177.584 0.002 0.000 1.050 95 A CA -0.589 51.507 52.037 0.098 0.000 0.724 95 A CB 1.435 20.492 19.000 0.095 0.000 1.248 95 A HN 0.544 nan 8.150 nan 0.000 0.424 96 R N 0.612 121.029 120.500 -0.139 0.000 2.651 96 R HA 0.356 4.695 4.340 -0.000 0.000 0.278 96 R C -1.692 174.456 176.300 -0.252 0.000 1.010 96 R CA -0.600 55.369 56.100 -0.218 0.000 0.896 96 R CB 1.881 32.031 30.300 -0.251 0.000 1.211 96 R HN 0.754 nan 8.270 nan 0.000 0.456 97 Y N 2.295 122.569 120.300 -0.043 0.000 2.496 97 Y HA -0.036 4.513 4.550 -0.000 0.000 0.334 97 Y C 1.673 177.551 175.900 -0.036 0.000 1.080 97 Y CA 0.076 58.132 58.100 -0.074 0.000 1.355 97 Y CB 0.516 38.957 38.460 -0.032 0.000 1.193 97 Y HN 0.760 nan 8.280 nan 0.000 0.523 98 H N -0.774 118.395 119.070 0.165 0.000 2.544 98 H HA -0.005 4.551 4.556 -0.000 0.000 0.269 98 H C 0.521 176.143 175.328 0.490 0.000 0.970 98 H CA 0.811 57.071 56.048 0.353 0.000 1.219 98 H CB 0.086 29.973 29.762 0.210 0.000 1.421 98 H HN 0.601 nan 8.280 nan 0.000 0.555 99 D N 0.441 120.898 120.400 0.094 0.000 2.424 99 D HA 0.267 4.907 4.640 -0.000 0.000 0.220 99 D C 0.146 176.447 176.300 0.002 0.000 1.150 99 D CA -0.221 53.856 54.000 0.128 0.000 0.831 99 D CB -0.240 40.540 40.800 -0.033 0.000 0.981 99 D HN 0.455 nan 8.370 nan 0.000 0.500 100 A N 0.457 123.245 122.820 -0.054 0.000 2.276 100 A HA 0.534 4.854 4.320 -0.000 0.000 0.316 100 A C -1.005 176.373 177.584 -0.342 0.000 1.229 100 A CA -0.643 51.293 52.037 -0.168 0.000 0.851 100 A CB 0.977 19.903 19.000 -0.125 0.000 1.165 100 A HN 0.082 nan 8.150 nan 0.000 0.513 101 D N 2.295 122.556 120.400 -0.231 0.000 2.478 101 D HA 0.377 5.017 4.640 -0.000 0.000 0.240 101 D C -0.825 175.458 176.300 -0.028 0.000 1.364 101 D CA -0.221 53.641 54.000 -0.230 0.000 0.987 101 D CB 1.340 42.069 40.800 -0.118 0.000 1.328 101 D HN 0.142 nan 8.370 nan 0.000 0.584 102 V N 3.486 123.419 119.914 0.031 0.000 2.909 102 V HA 0.083 4.203 4.120 -0.000 0.000 0.362 102 V C 1.963 178.252 176.094 0.325 0.000 1.356 102 V CA 0.396 62.820 62.300 0.206 0.000 1.195 102 V CB 0.126 32.010 31.823 0.102 0.000 1.256 102 V HN 0.723 nan 8.190 nan 0.000 0.567 103 T N -1.555 113.117 114.554 0.197 0.000 2.962 103 T HA -0.104 4.246 4.350 -0.000 0.000 0.270 103 T C 1.945 176.719 174.700 0.123 0.000 1.088 103 T CA 1.401 63.608 62.100 0.178 0.000 1.127 103 T CB -0.061 68.908 68.868 0.167 0.000 0.883 103 T HN 0.509 nan 8.240 nan 0.000 0.493 104 A N 0.724 123.600 122.820 0.093 0.000 2.076 104 A HA 0.168 4.488 4.320 -0.000 0.000 0.220 104 A C 1.496 178.915 177.584 -0.275 0.000 1.160 104 A CA 0.746 52.715 52.037 -0.114 0.000 0.653 104 A CB -0.911 17.966 19.000 -0.206 0.000 0.801 104 A HN 0.602 nan 8.150 nan 0.000 0.455 105 F N -1.143 118.867 119.950 0.099 0.000 2.639 105 F HA 0.402 4.929 4.527 -0.000 0.000 0.300 105 F C 1.673 177.423 175.800 -0.084 0.000 1.109 105 F CA 0.516 58.564 58.000 0.079 0.000 1.335 105 F CB 0.385 39.524 39.000 0.231 0.000 1.014 105 F HN 0.317 nan 8.300 nan 0.000 0.537 106 G N -0.783 108.034 108.800 0.028 0.000 2.176 106 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.253 106 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.253 106 G C -0.019 174.756 174.900 -0.208 0.000 0.979 106 G CA -0.456 44.574 45.100 -0.116 0.000 0.641 106 G HN 0.297 nan 8.290 nan 0.000 0.530 107 Y N 0.783 121.136 120.300 0.087 0.000 2.307 107 Y HA 0.536 5.085 4.550 -0.000 0.000 0.324 107 Y C 1.051 176.982 175.900 0.052 0.000 1.238 107 Y CA -0.427 57.706 58.100 0.055 0.000 1.280 107 Y CB 0.632 39.118 38.460 0.043 0.000 1.248 107 Y HN 0.246 nan 8.280 nan 0.000 0.508 108 E N 1.074 121.389 120.200 0.192 0.000 2.418 108 E HA -0.069 4.281 4.350 -0.000 0.000 0.261 108 E C -1.102 175.603 176.600 0.174 0.000 1.070 108 E CA -0.351 56.140 56.400 0.153 0.000 0.931 108 E CB 0.415 30.189 29.700 0.124 0.000 0.954 108 E HN 0.609 nan 8.360 nan 0.000 0.439 109 Y N 2.287 122.650 120.300 0.105 0.000 2.610 109 Y HA 0.139 4.688 4.550 -0.000 0.000 0.332 109 Y C 1.195 177.240 175.900 0.242 0.000 1.201 109 Y CA 1.800 59.975 58.100 0.126 0.000 1.465 109 Y CB 0.566 39.039 38.460 0.021 0.000 1.283 109 Y HN 0.732 nan 8.280 nan 0.000 0.563 110 G N 3.529 112.122 108.800 -0.345 0.000 2.253 110 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.251 110 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.251 110 G C 0.194 175.166 174.900 0.121 0.000 0.998 110 G CA 0.267 45.431 45.100 0.106 0.000 0.621 110 G HN 0.793 nan 8.290 nan 0.000 0.524 111 Q N 0.676 120.513 119.800 0.062 0.000 2.243 111 Q HA 0.612 4.951 4.340 -0.000 0.000 0.252 111 Q C -0.533 175.439 176.000 -0.047 0.000 0.909 111 Q CA -0.805 55.020 55.803 0.037 0.000 0.922 111 Q CB 0.591 29.371 28.738 0.070 0.000 1.215 111 Q HN 0.147 nan 8.270 nan 0.000 0.427 112 L N 5.824 126.999 121.223 -0.079 0.000 2.322 112 L HA 0.536 4.876 4.340 -0.000 0.000 0.279 112 L C -2.183 174.459 176.870 -0.379 0.000 1.036 112 L CA -2.386 52.329 54.840 -0.209 0.000 0.807 112 L CB 0.865 42.875 42.059 -0.081 0.000 1.226 112 L HN 0.660 nan 8.230 nan 0.000 0.433 113 P HA 0.231 nan 4.420 nan 0.000 0.264 113 P C 0.622 177.767 177.300 -0.257 0.000 1.193 113 P CA 0.690 63.350 63.100 -0.734 0.000 0.763 113 P CB 0.604 31.860 31.700 -0.740 0.000 0.810 114 G N 0.995 109.730 108.800 -0.109 0.000 2.175 114 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 114 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 114 G C 0.078 174.951 174.900 -0.045 0.000 0.982 114 G CA -0.103 44.976 45.100 -0.036 0.000 0.641 114 G HN 0.669 nan 8.290 nan 0.000 0.527 115 C N 1.590 120.823 119.300 -0.112 0.000 2.779 115 C HA 0.819 5.279 4.460 -0.000 0.000 0.314 115 C C -1.852 172.972 174.990 -0.277 0.000 1.231 115 C CA -1.325 57.562 59.018 -0.217 0.000 1.652 115 C CB 2.150 29.744 27.740 -0.243 0.000 2.198 115 C HN 0.367 nan 8.230 nan 0.000 0.483 116 P HA 0.200 nan 4.420 nan 0.000 0.274 116 P C 0.109 177.115 177.300 -0.491 0.000 1.231 116 P CA 0.177 63.027 63.100 -0.416 0.000 0.790 116 P CB 0.767 32.166 31.700 -0.503 0.000 0.951 117 A N 2.129 124.793 122.820 -0.261 0.000 2.070 117 A HA 0.161 4.481 4.320 -0.000 0.000 0.220 117 A C 1.190 178.625 177.584 -0.248 0.000 1.159 117 A CA 1.639 53.578 52.037 -0.165 0.000 0.656 117 A CB -0.984 18.003 19.000 -0.022 0.000 0.800 117 A HN 0.733 nan 8.150 nan 0.000 0.453 118 G N -2.336 106.226 108.800 -0.397 0.000 2.696 118 G HA2 0.529 4.489 3.960 -0.000 0.000 0.295 118 G HA3 0.529 4.489 3.960 -0.000 0.000 0.295 118 G C -1.239 173.334 174.900 -0.546 0.000 1.398 118 G CA -0.717 44.163 45.100 -0.366 0.000 0.920 118 G HN 0.027 nan 8.290 nan 0.000 0.492 119 F N 1.197 121.127 119.950 -0.033 0.000 2.388 119 F HA 0.427 4.953 4.527 -0.000 0.000 0.358 119 F C 0.832 176.787 175.800 0.258 0.000 1.122 119 F CA -0.696 57.350 58.000 0.076 0.000 1.056 119 F CB 2.031 41.016 39.000 -0.025 0.000 1.155 119 F HN 0.009 nan 8.300 nan 0.000 0.461 120 K N 2.839 123.432 120.400 0.322 0.000 2.339 120 K HA 0.548 4.868 4.320 -0.000 0.000 0.286 120 K C 0.180 176.816 176.600 0.061 0.000 1.050 120 K CA -0.437 55.959 56.287 0.181 0.000 0.956 120 K CB 0.982 33.536 32.500 0.090 0.000 0.990 120 K HN 0.706 nan 8.250 nan 0.000 0.475 121 A N 2.930 125.602 122.820 -0.247 0.000 2.386 121 A HA 0.013 4.333 4.320 -0.000 0.000 0.248 121 A C -0.212 177.131 177.584 -0.402 0.000 1.082 121 A CA -0.388 51.143 52.037 -0.844 0.000 0.789 121 A CB 0.244 18.811 19.000 -0.721 0.000 1.025 121 A HN 0.816 nan 8.150 nan 0.000 0.490 122 D N 0.350 120.510 120.400 -0.401 0.000 2.417 122 D HA 0.111 4.751 4.640 -0.000 0.000 0.250 122 D C 0.457 176.680 176.300 -0.129 0.000 1.166 122 D CA 0.073 53.965 54.000 -0.181 0.000 0.881 122 D CB 0.595 41.315 40.800 -0.134 0.000 1.164 122 D HN 0.435 nan 8.370 nan 0.000 0.467 123 D N 3.242 123.595 120.400 -0.078 0.000 2.123 123 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 123 D C 1.517 177.788 176.300 -0.048 0.000 0.992 123 D CA 1.190 55.157 54.000 -0.056 0.000 0.833 123 D CB 0.145 40.925 40.800 -0.034 0.000 0.954 123 D HN 0.510 nan 8.370 nan 0.000 0.455 124 K N 0.183 120.558 120.400 -0.043 0.000 2.057 124 K HA -0.004 4.316 4.320 -0.000 0.000 0.206 124 K C 2.366 178.943 176.600 -0.039 0.000 1.050 124 K CA 0.433 56.700 56.287 -0.034 0.000 0.935 124 K CB -0.077 32.407 32.500 -0.026 0.000 0.715 124 K HN 0.147 nan 8.250 nan 0.000 0.439 125 L N 0.781 121.972 121.223 -0.054 0.000 2.083 125 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 125 L C 2.318 179.154 176.870 -0.056 0.000 1.083 125 L CA 1.054 55.861 54.840 -0.055 0.000 0.752 125 L CB -0.433 41.579 42.059 -0.077 0.000 0.899 125 L HN 0.166 nan 8.230 nan 0.000 0.433 126 I N -0.028 120.500 120.570 -0.070 0.000 2.202 126 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 126 I C 2.866 178.962 176.117 -0.036 0.000 1.091 126 I CA 1.125 62.390 61.300 -0.059 0.000 1.368 126 I CB -0.489 37.471 38.000 -0.067 0.000 1.058 126 I HN 0.177 nan 8.210 nan 0.000 0.410 127 A N 0.922 123.723 122.820 -0.032 0.000 1.892 127 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 127 A C 2.542 180.116 177.584 -0.017 0.000 1.188 127 A CA 2.204 54.228 52.037 -0.021 0.000 0.631 127 A CB -0.965 18.023 19.000 -0.019 0.000 0.822 127 A HN 0.456 nan 8.150 nan 0.000 0.447 128 A N -0.299 122.510 122.820 -0.018 0.000 1.902 128 A HA 0.144 4.464 4.320 -0.000 0.000 0.217 128 A C 2.531 180.109 177.584 -0.009 0.000 1.181 128 A CA 2.236 54.266 52.037 -0.012 0.000 0.623 128 A CB -1.073 17.918 19.000 -0.015 0.000 0.818 128 A HN 1.124 nan 8.150 nan 0.000 0.443 129 A N -0.407 122.405 122.820 -0.013 0.000 1.877 129 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 129 A C 1.907 179.488 177.584 -0.006 0.000 1.186 129 A CA 1.731 53.763 52.037 -0.008 0.000 0.620 129 A CB -0.476 18.517 19.000 -0.012 0.000 0.822 129 A HN 0.447 nan 8.150 nan 0.000 0.443 130 E N -0.049 120.145 120.200 -0.009 0.000 2.204 130 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 130 E C 2.238 178.836 176.600 -0.004 0.000 0.990 130 E CA 1.131 57.527 56.400 -0.007 0.000 0.821 130 E CB -0.504 29.190 29.700 -0.009 0.000 0.750 130 E HN 0.606 nan 8.360 nan 0.000 0.477 131 A N 0.637 123.455 122.820 -0.004 0.000 1.872 131 A HA -0.152 4.168 4.320 -0.000 0.000 0.214 131 A C 2.622 180.207 177.584 0.002 0.000 1.187 131 A CA 1.241 53.278 52.037 -0.001 0.000 0.614 131 A CB -0.834 18.166 19.000 -0.000 0.000 0.826 131 A HN 0.347 nan 8.150 nan 0.000 0.442 132 C N -0.557 118.744 119.300 0.002 0.000 2.413 132 C HA -0.092 4.368 4.460 -0.000 0.000 0.276 132 C C 2.535 177.527 174.990 0.003 0.000 1.248 132 C CA 0.930 59.951 59.018 0.005 0.000 1.742 132 C CB -1.419 26.325 27.740 0.007 0.000 2.017 132 C HN 0.619 nan 8.230 nan 0.000 0.481 133 I N 1.392 121.963 120.570 0.002 0.000 2.208 133 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 133 I C 2.725 178.842 176.117 0.000 0.000 1.097 133 I CA 1.754 63.054 61.300 0.001 0.000 1.363 133 I CB -0.430 37.569 38.000 -0.001 0.000 1.051 133 I HN 0.316 nan 8.210 nan 0.000 0.413 134 A N 0.211 123.031 122.820 -0.000 0.000 1.898 134 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 134 A C 2.168 179.753 177.584 0.001 0.000 1.181 134 A CA 1.494 53.531 52.037 -0.000 0.000 0.620 134 A CB -0.545 18.455 19.000 -0.000 0.000 0.819 134 A HN 0.442 nan 8.150 nan 0.000 0.442 135 E N -0.240 119.961 120.200 0.002 0.000 2.153 135 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 135 E C 1.398 178.000 176.600 0.003 0.000 0.988 135 E CA 0.908 57.310 56.400 0.003 0.000 0.811 135 E CB -0.196 29.507 29.700 0.005 0.000 0.746 135 E HN 0.603 nan 8.360 nan 0.000 0.466 136 L N 0.388 121.613 121.223 0.003 0.000 2.592 136 L HA 0.106 4.446 4.340 -0.000 0.000 0.227 136 L C 0.393 177.264 176.870 0.001 0.000 1.127 136 L CA -0.250 54.591 54.840 0.002 0.000 0.884 136 L CB -0.181 41.880 42.059 0.003 0.000 1.065 136 L HN 0.137 nan 8.230 nan 0.000 0.457 137 N N 0.955 119.655 118.700 0.000 0.000 2.740 137 N HA -0.200 4.540 4.740 -0.000 0.000 0.248 137 N C -0.635 174.874 175.510 -0.002 0.000 1.062 137 N CA 0.497 53.546 53.050 -0.001 0.000 0.704 137 N CB -1.268 37.219 38.487 -0.001 0.000 0.968 137 N HN 0.269 nan 8.380 nan 0.000 0.547 138 L N -0.449 120.772 121.223 -0.002 0.000 2.375 138 L HA 0.426 4.766 4.340 -0.000 0.000 0.268 138 L C 0.868 177.734 176.870 -0.006 0.000 1.058 138 L CA -1.006 53.831 54.840 -0.004 0.000 0.803 138 L CB 0.968 43.025 42.059 -0.003 0.000 1.212 138 L HN 0.225 nan 8.230 nan 0.000 0.451 139 N N 1.044 119.739 118.700 -0.009 0.000 2.422 139 N HA 0.633 5.373 4.740 -0.000 0.000 0.266 139 N C -1.160 174.344 175.510 -0.009 0.000 1.007 139 N CA -0.126 52.918 53.050 -0.010 0.000 0.941 139 N CB 1.374 39.852 38.487 -0.015 0.000 1.115 139 N HN 0.740 nan 8.380 nan 0.000 0.492 140 A N 2.130 124.946 122.820 -0.006 0.000 2.569 140 A HA 0.787 5.107 4.320 -0.000 0.000 0.290 140 A C -1.491 176.091 177.584 -0.003 0.000 1.136 140 A CA -0.574 51.461 52.037 -0.004 0.000 0.710 140 A CB 1.342 20.340 19.000 -0.002 0.000 1.303 140 A HN 0.387 nan 8.150 nan 0.000 0.413 141 V N 0.955 120.869 119.914 0.000 0.000 2.760 141 V HA 0.636 4.756 4.120 -0.000 0.000 0.309 141 V C -0.444 175.653 176.094 0.005 0.000 1.077 141 V CA -0.735 61.567 62.300 0.002 0.000 0.910 141 V CB 1.913 33.738 31.823 0.004 0.000 1.008 141 V HN 1.077 nan 8.190 nan 0.000 0.424 142 R N 2.498 123.001 120.500 0.004 0.000 2.637 142 R HA 0.973 5.313 4.340 -0.000 0.000 0.291 142 R C 0.047 176.353 176.300 0.009 0.000 0.963 142 R CA -0.374 55.729 56.100 0.005 0.000 0.901 142 R CB 2.260 32.559 30.300 -0.002 0.000 1.160 142 R HN 1.089 nan 8.270 nan 0.000 0.457 143 G N 1.240 110.049 108.800 0.014 0.000 2.368 143 G HA2 0.168 4.128 3.960 -0.000 0.000 0.269 143 G HA3 0.168 4.128 3.960 -0.000 0.000 0.269 143 G C -1.867 173.051 174.900 0.029 0.000 1.291 143 G CA -0.868 44.244 45.100 0.021 0.000 0.903 143 G HN 0.547 nan 8.290 nan 0.000 0.483 144 L N 1.061 122.305 121.223 0.035 0.000 2.410 144 L HA 0.706 5.046 4.340 -0.000 0.000 0.273 144 L C -0.054 176.827 176.870 0.018 0.000 1.152 144 L CA -0.150 54.709 54.840 0.031 0.000 0.855 144 L CB 0.146 42.228 42.059 0.039 0.000 1.129 144 L HN 0.401 nan 8.230 nan 0.000 0.463 145 I N 6.113 126.692 120.570 0.016 0.000 2.433 145 I HA 0.396 4.566 4.170 -0.000 0.000 0.292 145 I C -0.526 175.571 176.117 -0.032 0.000 1.001 145 I CA -1.009 60.299 61.300 0.013 0.000 1.119 145 I CB 1.894 39.923 38.000 0.047 0.000 1.289 145 I HN 0.493 nan 8.210 nan 0.000 0.438 146 V N 2.166 122.058 119.914 -0.036 0.000 2.581 146 V HA 0.700 4.819 4.120 -0.000 0.000 0.303 146 V C -0.110 176.034 176.094 0.083 0.000 1.041 146 V CA -0.322 61.941 62.300 -0.061 0.000 0.907 146 V CB 1.580 33.320 31.823 -0.138 0.000 0.994 146 V HN 0.707 nan 8.190 nan 0.000 0.442 147 S N 1.822 117.543 115.700 0.036 0.000 2.536 147 S HA 0.992 5.462 4.470 -0.000 0.000 0.298 147 S C 0.147 174.656 174.600 -0.151 0.000 1.083 147 S CA -0.074 58.151 58.200 0.041 0.000 0.995 147 S CB 1.754 64.978 63.200 0.039 0.000 1.058 147 S HN 1.563 nan 8.310 nan 0.000 0.488 148 G N 0.037 108.738 108.800 -0.165 0.000 2.645 148 G HA2 0.503 4.463 3.960 -0.000 0.000 0.292 148 G HA3 0.503 4.463 3.960 -0.000 0.000 0.292 148 G C -1.520 173.354 174.900 -0.043 0.000 1.415 148 G CA -0.573 44.326 45.100 -0.335 0.000 0.785 148 G HN 0.501 nan 8.290 nan 0.000 0.483 149 D N 0.327 120.713 120.400 -0.023 0.000 2.460 149 D HA 0.494 5.133 4.640 -0.000 0.000 0.229 149 D C 0.599 176.946 176.300 0.077 0.000 1.170 149 D CA 0.346 54.363 54.000 0.028 0.000 0.827 149 D CB 0.770 41.569 40.800 -0.001 0.000 0.973 149 D HN 0.620 nan 8.370 nan 0.000 0.496 150 A N 0.303 123.200 122.820 0.129 0.000 2.371 150 A HA 0.503 4.823 4.320 -0.000 0.000 0.311 150 A C -0.916 176.776 177.584 0.180 0.000 1.068 150 A CA -0.739 51.392 52.037 0.158 0.000 0.744 150 A CB 0.973 20.071 19.000 0.163 0.000 1.239 150 A HN 0.128 nan 8.150 nan 0.000 0.435 151 F N 4.057 124.032 119.950 0.042 0.000 2.472 151 F HA 0.423 4.950 4.527 -0.000 0.000 0.364 151 F C -0.132 175.688 175.800 0.033 0.000 1.090 151 F CA -0.476 57.533 58.000 0.015 0.000 1.188 151 F CB 0.386 39.359 39.000 -0.045 0.000 1.105 151 F HN 0.358 nan 8.300 nan 0.000 0.536 152 I N 5.936 126.185 120.570 -0.536 0.000 2.371 152 I HA 0.121 4.291 4.170 -0.000 0.000 0.290 152 I C -0.361 175.519 176.117 -0.395 0.000 1.028 152 I CA -0.346 60.748 61.300 -0.342 0.000 1.345 152 I CB 0.816 38.660 38.000 -0.261 0.000 1.407 152 I HN 0.728 nan 8.210 nan 0.000 0.501 153 N N 4.363 122.993 118.700 -0.116 0.000 2.697 153 N HA 0.467 5.207 4.740 -0.000 0.000 0.253 153 N C 0.189 175.711 175.510 0.020 0.000 1.604 153 N CA -0.478 52.567 53.050 -0.008 0.000 0.772 153 N CB 0.981 39.570 38.487 0.170 0.000 1.267 153 N HN 0.825 nan 8.380 nan 0.000 0.510 154 G N 1.090 109.884 108.800 -0.009 0.000 2.645 154 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.239 154 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.239 154 G C 0.087 174.989 174.900 0.003 0.000 1.331 154 G CA -0.301 44.801 45.100 0.003 0.000 0.890 154 G HN 1.124 nan 8.290 nan 0.000 0.572 155 S N -3.200 112.505 115.700 0.009 0.000 3.236 155 S HA -0.277 4.193 4.470 -0.000 0.000 0.629 155 S C 1.793 176.394 174.600 0.001 0.000 2.873 155 S CA 2.067 60.272 58.200 0.008 0.000 3.603 155 S CB -1.368 61.841 63.200 0.015 0.000 0.287 155 S HN 2.050 nan 8.310 nan 0.000 1.458 156 V N 2.213 122.129 119.914 0.003 0.000 2.392 156 V HA -0.189 3.931 4.120 -0.000 0.000 0.249 156 V C 2.650 178.743 176.094 -0.003 0.000 1.059 156 V CA 2.728 65.027 62.300 -0.001 0.000 1.051 156 V CB -1.754 30.071 31.823 0.003 0.000 0.658 156 V HN 1.025 nan 8.190 nan 0.000 0.455 157 G N -0.096 108.705 108.800 0.001 0.000 2.446 157 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 157 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 157 G C 1.577 176.448 174.900 -0.048 0.000 1.168 157 G CA 1.290 46.384 45.100 -0.010 0.000 0.771 157 G HN 0.465 nan 8.290 nan 0.000 0.551 158 L N 1.116 122.314 121.223 -0.043 0.000 2.109 158 L HA 0.308 4.648 4.340 -0.000 0.000 0.207 158 L C 2.997 179.852 176.870 -0.026 0.000 1.086 158 L CA 1.915 56.725 54.840 -0.049 0.000 0.760 158 L CB -0.575 41.462 42.059 -0.035 0.000 0.910 158 L HN 0.222 nan 8.230 nan 0.000 0.437 159 A N -0.599 122.213 122.820 -0.013 0.000 1.930 159 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 159 A C 2.436 180.026 177.584 0.009 0.000 1.175 159 A CA 1.791 53.828 52.037 0.001 0.000 0.627 159 A CB -0.538 18.460 19.000 -0.002 0.000 0.815 159 A HN 0.478 nan 8.150 nan 0.000 0.443 160 K N -0.287 120.106 120.400 -0.012 0.000 2.057 160 K HA -0.036 4.284 4.320 -0.000 0.000 0.206 160 K C 1.760 178.372 176.600 0.020 0.000 1.050 160 K CA 1.380 57.655 56.287 -0.020 0.000 0.935 160 K CB -0.280 32.214 32.500 -0.010 0.000 0.715 160 K HN 0.489 nan 8.250 nan 0.000 0.439 161 I N 0.886 121.461 120.570 0.009 0.000 2.226 161 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 161 I C 2.349 178.525 176.117 0.099 0.000 1.100 161 I CA 0.855 62.191 61.300 0.060 0.000 1.374 161 I CB -0.136 37.810 38.000 -0.089 0.000 1.057 161 I HN 0.128 nan 8.210 nan 0.000 0.413 162 R N -0.172 120.357 120.500 0.048 0.000 2.092 162 R HA -0.198 4.142 4.340 -0.000 0.000 0.231 162 R C 2.149 178.462 176.300 0.022 0.000 1.119 162 R CA 1.470 57.593 56.100 0.039 0.000 0.970 162 R CB -1.146 29.167 30.300 0.021 0.000 0.864 162 R HN 0.512 nan 8.270 nan 0.000 0.440 163 H N 1.113 120.134 119.070 -0.082 0.000 2.293 163 H HA -0.000 4.555 4.556 -0.000 0.000 0.300 163 H C 1.622 176.809 175.328 -0.235 0.000 1.082 163 H CA 1.967 57.934 56.048 -0.136 0.000 1.308 163 H CB 0.158 29.835 29.762 -0.142 0.000 1.375 163 H HN 0.107 nan 8.280 nan 0.000 0.495 164 N N -0.440 118.157 118.700 -0.171 0.000 2.333 164 N HA -0.064 4.676 4.740 -0.000 0.000 0.178 164 N C -0.489 174.501 175.510 -0.865 0.000 1.018 164 N CA 0.764 53.440 53.050 -0.624 0.000 0.882 164 N CB 0.445 38.337 38.487 -0.992 0.000 0.984 164 N HN 0.275 nan 8.380 nan 0.000 0.434 165 F N 0.770 120.713 119.950 -0.012 0.000 2.584 165 F HA 0.347 4.874 4.527 -0.000 0.000 0.328 165 F C -1.705 174.091 175.800 -0.006 0.000 1.407 165 F CA -1.660 56.349 58.000 0.015 0.000 1.145 165 F CB 1.670 40.709 39.000 0.065 0.000 1.440 165 F HN -0.133 nan 8.300 nan 0.000 0.580 166 P HA -0.222 nan 4.420 nan 0.000 0.223 166 P C 1.092 178.425 177.300 0.056 0.000 1.144 166 P CA 1.333 64.453 63.100 0.033 0.000 0.783 166 P CB 0.308 31.992 31.700 -0.027 0.000 0.771 167 Q N -0.363 119.490 119.800 0.089 0.000 2.360 167 Q HA 0.167 4.507 4.340 -0.000 0.000 0.202 167 Q C 0.639 176.690 176.000 0.086 0.000 0.915 167 Q CA 0.006 55.854 55.803 0.076 0.000 0.943 167 Q CB -0.572 28.209 28.738 0.073 0.000 1.064 167 Q HN 0.024 nan 8.270 nan 0.000 0.511 168 A N 2.347 125.239 122.820 0.119 0.000 2.546 168 A HA 0.246 4.566 4.320 -0.000 0.000 0.243 168 A C 1.233 178.845 177.584 0.046 0.000 1.063 168 A CA -0.058 52.027 52.037 0.079 0.000 0.757 168 A CB -0.241 18.809 19.000 0.083 0.000 0.991 168 A HN 0.595 nan 8.150 nan 0.000 0.503 169 I N -0.482 120.107 120.570 0.032 0.000 3.228 169 I HA 0.523 4.693 4.170 -0.000 0.000 0.279 169 I C 0.681 176.808 176.117 0.017 0.000 1.221 169 I CA 0.770 62.084 61.300 0.023 0.000 1.458 169 I CB 0.029 38.041 38.000 0.020 0.000 1.105 169 I HN 0.611 nan 8.210 nan 0.000 0.445 170 A N 0.465 123.296 122.820 0.019 0.000 2.610 170 A HA 0.738 5.058 4.320 -0.000 0.000 0.291 170 A C -1.448 176.148 177.584 0.019 0.000 1.086 170 A CA -0.417 51.630 52.037 0.017 0.000 0.677 170 A CB 1.926 20.941 19.000 0.026 0.000 1.278 170 A HN 0.071 nan 8.150 nan 0.000 0.414 171 V N 0.865 120.790 119.914 0.018 0.000 2.760 171 V HA 0.852 4.972 4.120 -0.000 0.000 0.309 171 V C -0.886 175.240 176.094 0.054 0.000 1.077 171 V CA 0.040 62.363 62.300 0.037 0.000 0.910 171 V CB 1.778 33.594 31.823 -0.012 0.000 1.008 171 V HN 1.464 nan 8.190 nan 0.000 0.424 172 E N 5.423 125.679 120.200 0.095 0.000 2.233 172 E HA 0.537 4.886 4.350 -0.000 0.000 0.223 172 E C -0.529 176.142 176.600 0.117 0.000 1.048 172 E CA -0.604 55.859 56.400 0.105 0.000 0.883 172 E CB 1.091 30.855 29.700 0.106 0.000 1.925 172 E HN 0.420 nan 8.360 nan 0.000 0.460 173 M N -0.586 119.080 119.600 0.110 0.000 2.340 173 M HA 0.371 4.850 4.480 -0.000 0.000 0.345 173 M C -0.156 176.185 176.300 0.068 0.000 1.008 173 M CA 0.249 55.604 55.300 0.093 0.000 0.987 173 M CB 0.710 33.374 32.600 0.107 0.000 1.598 173 M HN 0.463 nan 8.290 nan 0.000 0.569 174 E N 0.099 120.333 120.200 0.057 0.000 2.505 174 E HA 0.315 4.665 4.350 -0.000 0.000 0.212 174 E C 1.822 178.417 176.600 -0.008 0.000 0.825 174 E CA 0.596 57.014 56.400 0.030 0.000 1.333 174 E CB 0.031 29.749 29.700 0.031 0.000 1.319 174 E HN 0.280 nan 8.360 nan 0.000 0.658 175 A N 0.798 123.616 122.820 -0.003 0.000 1.896 175 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 175 A C 2.223 179.706 177.584 -0.168 0.000 1.206 175 A CA 2.638 54.649 52.037 -0.044 0.000 0.647 175 A CB -1.279 17.732 19.000 0.018 0.000 0.828 175 A HN 0.275 nan 8.150 nan 0.000 0.455 176 T N -0.105 114.344 114.554 -0.174 0.000 2.904 176 T HA 0.134 4.484 4.350 -0.000 0.000 0.267 176 T C 2.140 176.614 174.700 -0.377 0.000 1.059 176 T CA 1.267 63.144 62.100 -0.370 0.000 1.137 176 T CB -0.365 68.165 68.868 -0.564 0.000 0.879 176 T HN 0.635 nan 8.240 nan 0.000 0.467 177 A N 1.297 124.060 122.820 -0.095 0.000 1.930 177 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 177 A C 2.244 179.711 177.584 -0.194 0.000 1.175 177 A CA 1.030 53.049 52.037 -0.030 0.000 0.627 177 A CB -0.690 18.320 19.000 0.017 0.000 0.815 177 A HN 0.513 nan 8.150 nan 0.000 0.443 178 I N -0.320 120.117 120.570 -0.220 0.000 2.252 178 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 178 I C 2.954 178.802 176.117 -0.448 0.000 1.102 178 I CA 1.002 62.153 61.300 -0.248 0.000 1.385 178 I CB -0.337 37.555 38.000 -0.181 0.000 1.064 178 I HN 0.343 nan 8.210 nan 0.000 0.414 179 A N -0.086 122.283 122.820 -0.752 0.000 1.933 179 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 179 A C 2.228 179.218 177.584 -0.990 0.000 1.175 179 A CA 1.934 53.234 52.037 -1.228 0.000 0.628 179 A CB -1.165 17.021 19.000 -1.356 0.000 0.814 179 A HN 0.577 nan 8.150 nan 0.000 0.444 180 H N -0.878 117.444 119.070 -1.247 0.000 2.353 180 H HA -0.088 4.468 4.556 -0.000 0.000 0.300 180 H C 1.905 176.981 175.328 -0.420 0.000 1.090 180 H CA 1.456 56.778 56.048 -1.210 0.000 1.327 180 H CB 0.120 29.454 29.762 -0.714 0.000 1.383 180 H HN 0.212 nan 8.280 nan 0.000 0.508 181 V N -0.002 119.828 119.914 -0.140 0.000 2.358 181 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 181 V C 2.776 178.959 176.094 0.148 0.000 1.047 181 V CA 1.541 63.853 62.300 0.020 0.000 1.035 181 V CB -0.520 31.299 31.823 -0.007 0.000 0.658 181 V HN 0.680 nan 8.190 nan 0.000 0.452 182 C N -0.451 118.865 119.300 0.026 0.000 2.422 182 C HA -0.174 4.285 4.460 -0.000 0.000 0.279 182 C C 2.722 177.815 174.990 0.171 0.000 1.305 182 C CA 1.428 60.514 59.018 0.112 0.000 1.757 182 C CB -1.247 26.528 27.740 0.058 0.000 1.962 182 C HN 0.786 nan 8.230 nan 0.000 0.499 183 H N 1.524 120.611 119.070 0.029 0.000 2.321 183 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 183 H C 1.877 177.255 175.328 0.083 0.000 1.087 183 H CA 2.139 58.260 56.048 0.121 0.000 1.319 183 H CB -0.259 29.629 29.762 0.209 0.000 1.379 183 H HN 0.339 nan 8.280 nan 0.000 0.501 184 N N -0.509 118.277 118.700 0.144 0.000 2.364 184 N HA -0.110 4.630 4.740 -0.000 0.000 0.183 184 N C 0.360 175.652 175.510 -0.364 0.000 1.022 184 N CA 1.041 54.031 53.050 -0.101 0.000 0.883 184 N CB -0.076 38.335 38.487 -0.127 0.000 0.965 184 N HN 0.398 nan 8.380 nan 0.000 0.438 185 F N -0.534 119.421 119.950 0.008 0.000 2.654 185 F HA 0.258 4.785 4.527 -0.000 0.000 0.303 185 F C 0.240 176.033 175.800 -0.012 0.000 1.099 185 F CA -0.526 57.471 58.000 -0.004 0.000 1.270 185 F CB -0.056 38.945 39.000 0.001 0.000 1.024 185 F HN -0.169 nan 8.300 nan 0.000 0.548 186 N N 0.124 118.867 118.700 0.072 0.000 2.747 186 N HA -0.163 4.577 4.740 -0.000 0.000 0.249 186 N C -1.129 174.440 175.510 0.099 0.000 1.107 186 N CA 0.399 53.477 53.050 0.045 0.000 0.707 186 N CB -1.299 37.203 38.487 0.025 0.000 1.054 186 N HN -0.013 nan 8.380 nan 0.000 0.555 187 V N 0.431 120.431 119.914 0.144 0.000 2.394 187 V HA 0.425 4.545 4.120 -0.000 0.000 0.282 187 V C -1.832 174.368 176.094 0.178 0.000 1.031 187 V CA -1.501 60.881 62.300 0.137 0.000 0.881 187 V CB 1.717 33.617 31.823 0.129 0.000 0.982 187 V HN -0.051 nan 8.190 nan 0.000 0.451 188 P HA 0.293 nan 4.420 nan 0.000 0.268 188 P C -0.929 176.486 177.300 0.191 0.000 1.205 188 P CA 0.151 63.329 63.100 0.130 0.000 0.771 188 P CB 0.301 32.029 31.700 0.047 0.000 0.858 189 F N 1.751 121.724 119.950 0.039 0.000 2.664 189 F HA 0.844 5.371 4.527 -0.000 0.000 0.317 189 F C -1.847 173.971 175.800 0.029 0.000 1.108 189 F CA -1.340 56.678 58.000 0.029 0.000 0.957 189 F CB 1.091 40.107 39.000 0.027 0.000 1.365 189 F HN 0.243 nan 8.300 nan 0.000 0.475 190 V N 1.630 121.498 119.914 -0.076 0.000 3.077 190 V HA 0.692 4.812 4.120 -0.000 0.000 0.299 190 V C -1.898 174.278 176.094 0.137 0.000 1.276 190 V CA -0.711 61.487 62.300 -0.169 0.000 0.993 190 V CB 2.428 34.171 31.823 -0.134 0.000 1.076 190 V HN 0.905 nan 8.190 nan 0.000 0.434 191 V N 5.654 125.644 119.914 0.128 0.000 2.398 191 V HA 0.623 4.743 4.120 -0.000 0.000 0.286 191 V C -0.509 175.629 176.094 0.072 0.000 1.026 191 V CA -0.462 61.923 62.300 0.142 0.000 0.868 191 V CB 1.638 33.562 31.823 0.168 0.000 0.982 191 V HN 0.631 nan 8.190 nan 0.000 0.443 192 V N 6.312 126.264 119.914 0.063 0.000 2.385 192 V HA 0.525 4.645 4.120 -0.000 0.000 0.277 192 V C -0.059 176.061 176.094 0.044 0.000 1.012 192 V CA -0.564 61.760 62.300 0.041 0.000 0.832 192 V CB 1.283 33.124 31.823 0.030 0.000 1.028 192 V HN 0.861 nan 8.190 nan 0.000 0.436 193 R N 2.193 122.719 120.500 0.043 0.000 2.854 193 R HA 0.919 5.259 4.340 -0.000 0.000 0.271 193 R C -0.496 175.823 176.300 0.032 0.000 0.996 193 R CA -0.596 55.530 56.100 0.044 0.000 0.961 193 R CB 2.492 32.827 30.300 0.058 0.000 1.182 193 R HN 0.712 nan 8.270 nan 0.000 0.479 194 A N 2.067 124.904 122.820 0.028 0.000 2.340 194 A HA 0.529 4.849 4.320 -0.000 0.000 0.331 194 A C -0.448 177.146 177.584 0.017 0.000 1.140 194 A CA -0.738 51.308 52.037 0.015 0.000 0.801 194 A CB 0.771 19.775 19.000 0.007 0.000 1.234 194 A HN 0.452 nan 8.150 nan 0.000 0.469 195 I N 2.358 122.929 120.570 0.002 0.000 2.496 195 I HA 0.118 4.288 4.170 -0.000 0.000 0.285 195 I C 1.306 177.421 176.117 -0.003 0.000 1.080 195 I CA 0.613 61.914 61.300 0.003 0.000 1.404 195 I CB 0.822 38.809 38.000 -0.022 0.000 1.403 195 I HN 0.794 nan 8.210 nan 0.000 0.539 196 S N 4.026 119.753 115.700 0.045 0.000 2.559 196 S HA 0.212 4.682 4.470 -0.000 0.000 0.226 196 S C 0.154 174.846 174.600 0.153 0.000 1.030 196 S CA -0.324 57.919 58.200 0.073 0.000 0.956 196 S CB -0.030 63.162 63.200 -0.014 0.000 0.900 196 S HN 0.846 nan 8.310 nan 0.000 0.510 197 N N -0.753 118.024 118.700 0.128 0.000 3.348 197 N HA 0.311 5.051 4.740 -0.000 0.000 0.233 197 N C -0.664 174.885 175.510 0.066 0.000 1.440 197 N CA -0.546 52.589 53.050 0.141 0.000 0.887 197 N CB 1.266 39.916 38.487 0.271 0.000 1.410 197 N HN 0.206 nan 8.380 nan 0.000 0.502 198 V N -3.344 116.598 119.914 0.047 0.000 3.039 198 V HA 0.740 4.859 4.120 -0.000 0.000 0.369 198 V C 1.147 177.239 176.094 -0.004 0.000 1.344 198 V CA 0.072 62.379 62.300 0.012 0.000 1.270 198 V CB -0.687 31.139 31.823 0.004 0.000 1.284 198 V HN 1.423 nan 8.190 nan 0.000 0.518 199 A N 0.791 123.597 122.820 -0.023 0.000 2.798 199 A HA -0.248 4.072 4.320 -0.000 0.000 0.282 199 A C 0.556 178.110 177.584 -0.050 0.000 1.464 199 A CA 1.642 53.622 52.037 -0.095 0.000 0.844 199 A CB -2.371 16.557 19.000 -0.120 0.000 1.006 199 A HN 1.099 nan 8.150 nan 0.000 0.577 200 D N -1.794 118.609 120.400 0.006 0.000 2.539 200 D HA 0.364 5.004 4.640 -0.000 0.000 0.280 200 D C 1.039 177.372 176.300 0.054 0.000 1.208 200 D CA 0.132 54.146 54.000 0.023 0.000 1.088 200 D CB -0.252 40.566 40.800 0.031 0.000 1.149 200 D HN 0.271 nan 8.370 nan 0.000 0.596 201 Q N -1.339 118.496 119.800 0.058 0.000 2.364 201 Q HA -0.081 4.259 4.340 -0.000 0.000 0.207 201 Q C 1.172 177.239 176.000 0.112 0.000 0.970 201 Q CA 0.962 56.812 55.803 0.077 0.000 0.888 201 Q CB 0.022 28.794 28.738 0.056 0.000 0.951 201 Q HN 0.459 nan 8.270 nan 0.000 0.469 202 Q N -0.637 119.235 119.800 0.119 0.000 2.220 202 Q HA 0.045 4.385 4.340 -0.000 0.000 0.205 202 Q C 1.686 177.813 176.000 0.211 0.000 0.865 202 Q CA 0.251 56.145 55.803 0.152 0.000 0.960 202 Q CB 0.629 29.442 28.738 0.125 0.000 1.097 202 Q HN 0.304 nan 8.270 nan 0.000 0.493 203 S N 0.002 115.842 115.700 0.234 0.000 2.399 203 S HA -0.243 4.227 4.470 -0.000 0.000 0.231 203 S C 1.842 176.741 174.600 0.497 0.000 1.022 203 S CA 1.191 59.584 58.200 0.320 0.000 0.983 203 S CB -0.388 62.931 63.200 0.198 0.000 0.803 203 S HN 0.526 nan 8.310 nan 0.000 0.480 204 H N 1.102 120.387 119.070 0.358 0.000 2.357 204 H HA 0.033 4.589 4.556 -0.000 0.000 0.301 204 H C 2.132 177.574 175.328 0.190 0.000 1.082 204 H CA 1.631 57.785 56.048 0.177 0.000 1.342 204 H CB -0.401 29.375 29.762 0.023 0.000 1.389 204 H HN 0.461 nan 8.280 nan 0.000 0.511 205 L N 0.490 121.869 121.223 0.260 0.000 2.056 205 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 205 L C 2.865 179.823 176.870 0.147 0.000 1.078 205 L CA 1.989 56.931 54.840 0.171 0.000 0.749 205 L CB -1.005 41.163 42.059 0.181 0.000 0.901 205 L HN 0.190 nan 8.230 nan 0.000 0.433 206 S N -1.231 114.616 115.700 0.245 0.000 2.356 206 S HA -0.252 4.218 4.470 -0.000 0.000 0.223 206 S C 2.063 176.872 174.600 0.348 0.000 1.032 206 S CA 1.442 59.854 58.200 0.353 0.000 1.005 206 S CB -0.725 62.680 63.200 0.341 0.000 0.867 206 S HN 0.522 nan 8.310 nan 0.000 0.449 207 F N 2.626 122.671 119.950 0.159 0.000 2.043 207 F HA -0.212 4.315 4.527 -0.000 0.000 0.297 207 F C 2.095 177.887 175.800 -0.015 0.000 1.118 207 F CA 2.468 60.532 58.000 0.106 0.000 1.202 207 F CB -0.608 38.442 39.000 0.084 0.000 0.965 207 F HN 0.241 nan 8.300 nan 0.000 0.482 208 D N 0.099 120.565 120.400 0.110 0.000 2.149 208 D HA -0.179 4.461 4.640 -0.000 0.000 0.198 208 D C 2.176 178.383 176.300 -0.155 0.000 0.990 208 D CA 1.612 55.584 54.000 -0.046 0.000 0.839 208 D CB -0.410 40.327 40.800 -0.105 0.000 0.948 208 D HN 0.547 nan 8.370 nan 0.000 0.460 209 E N -0.896 119.178 120.200 -0.210 0.000 2.107 209 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 209 E C 1.110 177.285 176.600 -0.708 0.000 0.982 209 E CA 0.609 56.702 56.400 -0.510 0.000 0.809 209 E CB 0.051 29.289 29.700 -0.769 0.000 0.756 209 E HN 0.291 nan 8.360 nan 0.000 0.459 210 F N -0.369 119.528 119.950 -0.088 0.000 2.682 210 F HA 0.122 4.649 4.527 -0.000 0.000 0.308 210 F C 1.419 177.110 175.800 -0.183 0.000 1.093 210 F CA -0.287 57.649 58.000 -0.106 0.000 1.244 210 F CB 0.238 39.201 39.000 -0.061 0.000 1.052 210 F HN -0.021 nan 8.300 nan 0.000 0.573 211 L N 1.141 122.242 121.223 -0.204 0.000 2.127 211 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 211 L C 2.338 179.116 176.870 -0.154 0.000 1.089 211 L CA 1.953 56.595 54.840 -0.330 0.000 0.757 211 L CB -0.876 40.834 42.059 -0.581 0.000 0.899 211 L HN 0.106 nan 8.230 nan 0.000 0.434 212 A N -1.251 121.504 122.820 -0.108 0.000 1.877 212 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 212 A C 2.261 179.833 177.584 -0.021 0.000 1.186 212 A CA 1.956 53.956 52.037 -0.062 0.000 0.620 212 A CB -1.063 17.901 19.000 -0.060 0.000 0.822 212 A HN 0.281 nan 8.150 nan 0.000 0.443 213 V N -0.162 119.765 119.914 0.023 0.000 2.343 213 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 213 V C 3.041 179.153 176.094 0.030 0.000 1.051 213 V CA 1.915 64.249 62.300 0.058 0.000 1.036 213 V CB -1.160 30.759 31.823 0.159 0.000 0.654 213 V HN 0.616 nan 8.190 nan 0.000 0.451 214 A N -0.058 122.773 122.820 0.018 0.000 1.898 214 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 214 A C 2.427 180.005 177.584 -0.009 0.000 1.181 214 A CA 1.942 53.977 52.037 -0.003 0.000 0.620 214 A CB -0.745 18.242 19.000 -0.022 0.000 0.819 214 A HN 0.556 nan 8.150 nan 0.000 0.442 215 A N -0.003 122.803 122.820 -0.024 0.000 1.902 215 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 215 A C 2.132 179.713 177.584 -0.006 0.000 1.181 215 A CA 2.085 54.112 52.037 -0.016 0.000 0.623 215 A CB -0.462 18.521 19.000 -0.028 0.000 0.818 215 A HN 0.593 nan 8.150 nan 0.000 0.443 216 K N -1.012 119.385 120.400 -0.005 0.000 2.002 216 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 216 K C 2.215 178.817 176.600 0.003 0.000 1.048 216 K CA 1.540 57.826 56.287 -0.001 0.000 0.930 216 K CB -0.202 32.299 32.500 0.001 0.000 0.714 216 K HN 0.362 nan 8.250 nan 0.000 0.438 217 Q N 0.590 120.393 119.800 0.005 0.000 2.050 217 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 217 Q C 2.342 178.347 176.000 0.007 0.000 0.980 217 Q CA 2.041 57.847 55.803 0.006 0.000 0.840 217 Q CB -0.457 28.283 28.738 0.004 0.000 0.898 217 Q HN 0.535 nan 8.270 nan 0.000 0.424 218 S N -0.006 115.699 115.700 0.009 0.000 2.368 218 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 218 S C 2.235 176.845 174.600 0.016 0.000 1.030 218 S CA 1.408 59.617 58.200 0.015 0.000 0.999 218 S CB -0.361 62.851 63.200 0.020 0.000 0.844 218 S HN 0.181 nan 8.310 nan 0.000 0.459 219 S N 2.326 118.033 115.700 0.012 0.000 2.370 219 S HA 0.071 4.541 4.470 -0.000 0.000 0.226 219 S C 1.839 176.446 174.600 0.011 0.000 1.033 219 S CA 1.485 59.692 58.200 0.012 0.000 1.011 219 S CB -0.643 62.560 63.200 0.005 0.000 0.852 219 S HN 0.470 nan 8.310 nan 0.000 0.457 220 L N 0.511 121.740 121.223 0.009 0.000 2.046 220 L HA -0.089 4.250 4.340 -0.000 0.000 0.208 220 L C 2.652 179.529 176.870 0.012 0.000 1.077 220 L CA 0.866 55.712 54.840 0.009 0.000 0.747 220 L CB -0.478 41.584 42.059 0.006 0.000 0.896 220 L HN 0.318 nan 8.230 nan 0.000 0.432 221 M N -0.455 119.152 119.600 0.012 0.000 2.117 221 M HA -0.158 4.322 4.480 -0.000 0.000 0.262 221 M C 2.364 178.674 176.300 0.016 0.000 1.065 221 M CA 1.554 56.861 55.300 0.013 0.000 1.114 221 M CB -0.742 31.866 32.600 0.013 0.000 1.361 221 M HN 0.077 nan 8.290 nan 0.000 0.408 222 V N 0.152 120.077 119.914 0.019 0.000 2.343 222 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 222 V C 2.161 178.269 176.094 0.023 0.000 1.051 222 V CA 1.688 64.002 62.300 0.023 0.000 1.036 222 V CB -0.719 31.120 31.823 0.027 0.000 0.654 222 V HN 0.484 nan 8.190 nan 0.000 0.451 223 E N 0.237 120.449 120.200 0.021 0.000 2.058 223 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 223 E C 2.388 179.005 176.600 0.028 0.000 0.997 223 E CA 1.713 58.127 56.400 0.024 0.000 0.801 223 E CB -0.229 29.482 29.700 0.019 0.000 0.746 223 E HN 0.564 nan 8.360 nan 0.000 0.450 224 S N 1.079 116.792 115.700 0.023 0.000 2.368 224 S HA -0.133 4.337 4.470 -0.000 0.000 0.224 224 S C 1.946 176.561 174.600 0.025 0.000 1.029 224 S CA 0.644 58.859 58.200 0.024 0.000 0.988 224 S CB -0.198 63.012 63.200 0.017 0.000 0.838 224 S HN 0.129 nan 8.310 nan 0.000 0.462 225 L N 2.014 123.248 121.223 0.019 0.000 2.046 225 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 225 L C 2.215 179.092 176.870 0.012 0.000 1.077 225 L CA 1.492 56.340 54.840 0.013 0.000 0.747 225 L CB -0.724 41.342 42.059 0.011 0.000 0.896 225 L HN 0.114 nan 8.230 nan 0.000 0.432 226 V N -0.397 119.528 119.914 0.019 0.000 2.343 226 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 226 V C 2.630 178.737 176.094 0.021 0.000 1.051 226 V CA 1.950 64.259 62.300 0.016 0.000 1.036 226 V CB -0.549 31.290 31.823 0.027 0.000 0.654 226 V HN 0.620 nan 8.190 nan 0.000 0.451 227 Q N 0.611 120.447 119.800 0.061 0.000 2.079 227 Q HA -0.225 4.115 4.340 -0.000 0.000 0.200 227 Q C 2.211 178.270 176.000 0.099 0.000 0.974 227 Q CA 2.190 58.075 55.803 0.136 0.000 0.840 227 Q CB -0.394 28.417 28.738 0.120 0.000 0.898 227 Q HN 0.601 nan 8.270 nan 0.000 0.430 228 K N -0.485 119.944 120.400 0.048 0.000 2.057 228 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 228 K C 1.969 178.564 176.600 -0.008 0.000 1.049 228 K CA 1.279 57.583 56.287 0.029 0.000 0.931 228 K CB -0.162 32.349 32.500 0.018 0.000 0.714 228 K HN 0.296 nan 8.250 nan 0.000 0.440 229 L N 0.194 121.399 121.223 -0.029 0.000 2.083 229 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 229 L C 2.467 179.266 176.870 -0.118 0.000 1.083 229 L CA 1.346 56.153 54.840 -0.055 0.000 0.752 229 L CB -0.338 41.694 42.059 -0.044 0.000 0.899 229 L HN 0.274 nan 8.230 nan 0.000 0.433 230 A N -1.955 120.734 122.820 -0.219 0.000 2.081 230 A HA -0.040 4.280 4.320 -0.000 0.000 0.214 230 A C 1.458 178.624 177.584 -0.697 0.000 1.158 230 A CA 0.670 52.419 52.037 -0.481 0.000 0.724 230 A CB -0.192 18.416 19.000 -0.653 0.000 0.826 230 A HN 0.489 nan 8.150 nan 0.000 0.463 231 H N -1.426 117.646 119.070 0.003 0.000 3.182 231 H HA 0.362 4.918 4.556 -0.000 0.000 0.254 231 H C 1.008 176.337 175.328 0.001 0.000 1.197 231 H CA 0.260 56.309 56.048 0.002 0.000 1.061 231 H CB 0.057 29.820 29.762 0.002 0.000 1.722 231 H HN 0.622 nan 8.280 nan 0.000 0.662 232 G N 0.000 108.836 108.800 0.061 0.000 5.446 232 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 232 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 232 G CA 0.000 45.126 45.100 0.044 0.000 0.502 232 G HN 0.000 nan 8.290 nan 0.000 0.925