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 3df9_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 VVRAISDVAD 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 -0.020 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 2 K N 5.601 125.993 120.400 -0.012 0.000 2.502 2 K HA 0.639 4.959 4.320 -0.000 0.000 0.254 2 K C -1.874 174.724 176.600 -0.003 0.000 0.947 2 K CA -0.557 55.726 56.287 -0.006 0.000 0.834 2 K CB 1.371 33.870 32.500 -0.003 0.000 1.112 2 K HN 0.863 nan 8.250 nan 0.000 0.427 3 I N 3.332 123.902 120.570 0.000 0.000 2.315 3 I HA 0.246 4.416 4.170 -0.000 0.000 0.291 3 I C 0.778 176.904 176.117 0.014 0.000 1.006 3 I CA -0.595 60.709 61.300 0.007 0.000 1.265 3 I CB 1.663 39.666 38.000 0.005 0.000 1.387 3 I HN 0.687 nan 8.210 nan 0.000 0.475 4 G N 7.368 116.177 108.800 0.016 0.000 2.372 4 G HA2 0.664 4.624 3.960 -0.000 0.000 0.283 4 G HA3 0.664 4.624 3.960 -0.000 0.000 0.283 4 G C -0.550 174.367 174.900 0.029 0.000 1.177 4 G CA -0.354 44.756 45.100 0.016 0.000 0.842 4 G HN 0.534 nan 8.290 nan 0.000 0.503 5 I N 1.759 122.348 120.570 0.032 0.000 2.533 5 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 5 I C -0.605 175.535 176.117 0.039 0.000 1.056 5 I CA -0.655 60.670 61.300 0.043 0.000 1.057 5 I CB 2.363 40.393 38.000 0.051 0.000 1.240 5 I HN 0.205 nan 8.210 nan 0.000 0.423 6 I N 4.478 125.072 120.570 0.040 0.000 2.436 6 I HA 0.641 4.811 4.170 -0.000 0.000 0.289 6 I C 0.170 176.315 176.117 0.046 0.000 1.010 6 I CA -0.406 60.914 61.300 0.032 0.000 1.098 6 I CB 2.091 40.099 38.000 0.013 0.000 1.266 6 I HN 0.685 nan 8.210 nan 0.000 0.434 7 G N 2.901 111.734 108.800 0.054 0.000 2.524 7 G HA2 0.599 4.559 3.960 -0.000 0.000 0.310 7 G HA3 0.599 4.559 3.960 -0.000 0.000 0.310 7 G C 0.261 175.197 174.900 0.061 0.000 1.279 7 G CA -0.180 44.959 45.100 0.064 0.000 0.974 7 G HN 0.708 nan 8.290 nan 0.000 0.484 8 A N 1.790 124.650 122.820 0.067 0.000 1.840 8 A HA 0.305 4.625 4.320 -0.000 0.000 0.214 8 A C 1.335 178.961 177.584 0.070 0.000 1.198 8 A CA 0.817 52.892 52.037 0.063 0.000 0.608 8 A CB -0.323 18.722 19.000 0.074 0.000 0.839 8 A HN 0.601 nan 8.150 nan 0.000 0.443 9 M N -0.866 118.786 119.600 0.086 0.000 2.409 9 M HA 0.220 4.699 4.480 -0.000 0.000 0.329 9 M C 1.064 177.410 176.300 0.077 0.000 1.180 9 M CA -0.226 55.126 55.300 0.086 0.000 1.053 9 M CB 1.444 34.111 32.600 0.110 0.000 1.586 9 M HN 0.556 nan 8.290 nan 0.000 0.461 10 E N 1.568 121.809 120.200 0.068 0.000 2.097 10 E HA -0.283 4.067 4.350 -0.000 0.000 0.196 10 E C 1.500 178.122 176.600 0.038 0.000 1.000 10 E CA 2.185 58.620 56.400 0.058 0.000 0.804 10 E CB 0.082 29.809 29.700 0.044 0.000 0.740 10 E HN 0.806 nan 8.360 nan 0.000 0.454 11 E N 0.155 120.377 120.200 0.035 0.000 2.209 11 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 11 E C 1.663 178.276 176.600 0.021 0.000 0.993 11 E CA 1.504 57.914 56.400 0.017 0.000 0.819 11 E CB 0.092 29.796 29.700 0.008 0.000 0.745 11 E HN 0.410 nan 8.360 nan 0.000 0.477 12 E N -0.616 119.611 120.200 0.045 0.000 2.318 12 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 12 E C 1.774 178.402 176.600 0.047 0.000 0.998 12 E CA 0.889 57.318 56.400 0.049 0.000 0.859 12 E CB 0.736 30.479 29.700 0.073 0.000 0.812 12 E HN 0.325 nan 8.360 nan 0.000 0.492 13 V N -2.882 117.062 119.914 0.051 0.000 3.605 13 V HA 0.137 4.257 4.120 -0.000 0.000 0.284 13 V C 1.875 177.971 176.094 0.003 0.000 1.386 13 V CA 0.699 63.033 62.300 0.057 0.000 1.053 13 V CB 0.524 32.422 31.823 0.125 0.000 0.857 13 V HN 0.049 nan 8.190 nan 0.000 0.436 14 T N 0.768 115.312 114.554 -0.017 0.000 2.857 14 T HA 0.023 4.373 4.350 -0.000 0.000 0.266 14 T C 1.756 176.418 174.700 -0.064 0.000 1.048 14 T CA 2.006 64.069 62.100 -0.063 0.000 1.139 14 T CB -0.393 68.445 68.868 -0.049 0.000 0.874 14 T HN 0.529 nan 8.240 nan 0.000 0.455 15 L N 0.462 121.665 121.223 -0.035 0.000 2.046 15 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 15 L C 2.620 179.472 176.870 -0.030 0.000 1.077 15 L CA 1.220 56.043 54.840 -0.029 0.000 0.747 15 L CB -0.583 41.468 42.059 -0.014 0.000 0.896 15 L HN 0.288 nan 8.230 nan 0.000 0.432 16 L N -0.615 120.596 121.223 -0.020 0.000 2.056 16 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 16 L C 2.885 179.733 176.870 -0.037 0.000 1.078 16 L CA 1.098 55.932 54.840 -0.010 0.000 0.749 16 L CB -0.512 41.558 42.059 0.018 0.000 0.901 16 L HN 0.243 nan 8.230 nan 0.000 0.433 17 R N 0.283 120.727 120.500 -0.094 0.000 2.105 17 R HA -0.205 4.135 4.340 -0.000 0.000 0.239 17 R C 1.724 177.928 176.300 -0.160 0.000 1.135 17 R CA 1.914 57.886 56.100 -0.213 0.000 0.967 17 R CB -0.212 29.782 30.300 -0.511 0.000 0.861 17 R HN 0.334 nan 8.270 nan 0.000 0.442 18 D N 0.284 120.613 120.400 -0.118 0.000 2.218 18 D HA -0.120 4.520 4.640 -0.000 0.000 0.204 18 D C 1.268 177.537 176.300 -0.052 0.000 0.976 18 D CA 1.241 55.191 54.000 -0.082 0.000 0.853 18 D CB 0.082 40.845 40.800 -0.062 0.000 0.939 18 D HN 0.288 nan 8.370 nan 0.000 0.481 19 K N -0.242 120.135 120.400 -0.039 0.000 2.393 19 K HA 0.188 4.508 4.320 -0.000 0.000 0.193 19 K C 0.470 177.065 176.600 -0.009 0.000 1.026 19 K CA -0.097 56.179 56.287 -0.018 0.000 1.064 19 K CB 0.804 33.299 32.500 -0.008 0.000 0.833 19 K HN 0.102 nan 8.250 nan 0.000 0.521 20 I N 2.603 123.165 120.570 -0.013 0.000 2.436 20 I HA -0.002 4.167 4.170 -0.000 0.000 0.289 20 I C 0.209 176.329 176.117 0.005 0.000 1.083 20 I CA 0.207 61.511 61.300 0.007 0.000 1.372 20 I CB 0.535 38.550 38.000 0.025 0.000 1.408 20 I HN 0.077 nan 8.210 nan 0.000 0.516 21 E N 5.629 125.836 120.200 0.012 0.000 2.239 21 E HA 0.290 4.640 4.350 -0.000 0.000 0.261 21 E C -0.041 176.570 176.600 0.018 0.000 1.016 21 E CA -0.805 55.602 56.400 0.011 0.000 0.882 21 E CB 0.667 30.372 29.700 0.009 0.000 1.190 21 E HN 0.483 nan 8.360 nan 0.000 0.415 22 N N 1.538 120.247 118.700 0.015 0.000 2.716 22 N HA -0.230 4.510 4.740 -0.000 0.000 0.250 22 N C -0.592 174.934 175.510 0.026 0.000 1.033 22 N CA 0.801 53.862 53.050 0.019 0.000 0.727 22 N CB -0.986 37.512 38.487 0.019 0.000 0.950 22 N HN 0.451 nan 8.380 nan 0.000 0.541 23 R N 1.072 121.588 120.500 0.027 0.000 2.347 23 R HA 0.163 4.503 4.340 -0.000 0.000 0.304 23 R C 0.030 176.360 176.300 0.050 0.000 1.072 23 R CA 0.292 56.418 56.100 0.043 0.000 0.980 23 R CB 0.661 30.980 30.300 0.031 0.000 0.986 23 R HN 0.207 nan 8.270 nan 0.000 0.448 24 Q N 1.426 121.265 119.800 0.067 0.000 2.416 24 Q HA 0.381 4.720 4.340 -0.000 0.000 0.279 24 Q C -1.123 174.935 176.000 0.096 0.000 1.101 24 Q CA -0.935 54.905 55.803 0.062 0.000 0.830 24 Q CB 2.901 31.661 28.738 0.037 0.000 1.402 24 Q HN 0.532 nan 8.270 nan 0.000 0.445 25 T N 1.505 116.104 114.554 0.075 0.000 2.840 25 T HA 0.519 4.869 4.350 -0.000 0.000 0.287 25 T C -0.448 174.234 174.700 -0.030 0.000 0.991 25 T CA -0.475 61.661 62.100 0.060 0.000 0.964 25 T CB 0.476 69.429 68.868 0.142 0.000 0.954 25 T HN 0.327 nan 8.240 nan 0.000 0.438 26 I N 2.441 122.947 120.570 -0.107 0.000 2.336 26 I HA 0.432 4.602 4.170 -0.000 0.000 0.292 26 I C 0.404 176.421 176.117 -0.167 0.000 0.991 26 I CA -0.564 60.657 61.300 -0.131 0.000 1.227 26 I CB 1.509 39.412 38.000 -0.160 0.000 1.366 26 I HN 0.478 nan 8.210 nan 0.000 0.466 27 S N 8.033 123.656 115.700 -0.128 0.000 2.566 27 S HA 0.718 5.188 4.470 -0.000 0.000 0.324 27 S C -0.864 173.664 174.600 -0.121 0.000 1.081 27 S CA -0.450 57.681 58.200 -0.114 0.000 1.105 27 S CB 0.380 63.541 63.200 -0.065 0.000 0.981 27 S HN 0.530 nan 8.310 nan 0.000 0.464 28 L N 3.685 124.824 121.223 -0.139 0.000 2.549 28 L HA 0.510 4.850 4.340 -0.000 0.000 0.259 28 L C 0.687 177.489 176.870 -0.114 0.000 0.934 28 L CA -0.222 54.533 54.840 -0.143 0.000 0.865 28 L CB 1.639 43.551 42.059 -0.244 0.000 1.352 28 L HN 0.861 nan 8.230 nan 0.000 0.410 29 G N 2.135 110.887 108.800 -0.079 0.000 2.321 29 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.287 29 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.287 29 G C 0.968 175.836 174.900 -0.053 0.000 1.018 29 G CA 0.955 46.021 45.100 -0.057 0.000 0.855 29 G HN 1.838 nan 8.290 nan 0.000 0.507 30 G N -2.646 106.122 108.800 -0.053 0.000 2.162 30 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.260 30 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.260 30 G C 1.094 175.963 174.900 -0.052 0.000 0.976 30 G CA 1.415 46.489 45.100 -0.044 0.000 0.655 30 G HN 2.457 nan 8.290 nan 0.000 0.533 31 C N -1.223 118.031 119.300 -0.078 0.000 2.667 31 C HA 0.915 5.375 4.460 -0.000 0.000 0.323 31 C C -0.181 174.720 174.990 -0.150 0.000 1.214 31 C CA -1.356 57.604 59.018 -0.097 0.000 1.721 31 C CB 2.083 29.765 27.740 -0.096 0.000 2.275 31 C HN 0.425 nan 8.230 nan 0.000 0.491 32 E N 0.929 121.005 120.200 -0.206 0.000 2.187 32 E HA 0.655 5.005 4.350 -0.000 0.000 0.268 32 E C -1.142 175.107 176.600 -0.585 0.000 0.896 32 E CA -0.344 55.832 56.400 -0.373 0.000 0.766 32 E CB 1.916 31.400 29.700 -0.360 0.000 1.142 32 E HN 0.661 nan 8.360 nan 0.000 0.408 33 I N 3.455 123.687 120.570 -0.564 0.000 2.389 33 I HA 0.267 4.437 4.170 -0.000 0.000 0.288 33 I C -1.121 174.689 176.117 -0.511 0.000 0.999 33 I CA -0.825 60.178 61.300 -0.495 0.000 1.129 33 I CB 0.880 38.735 38.000 -0.242 0.000 1.288 33 I HN 0.449 nan 8.210 nan 0.000 0.444 34 Y N 4.053 124.344 120.300 -0.015 0.000 2.353 34 Y HA 0.446 4.996 4.550 -0.000 0.000 0.340 34 Y C 0.882 176.778 175.900 -0.006 0.000 0.972 34 Y CA -0.966 57.129 58.100 -0.010 0.000 1.157 34 Y CB 1.153 39.609 38.460 -0.006 0.000 1.157 34 Y HN 0.503 nan 8.280 nan 0.000 0.495 35 T N -0.098 114.519 114.554 0.105 0.000 2.944 35 T HA 0.934 5.284 4.350 -0.000 0.000 0.284 35 T C 0.466 175.205 174.700 0.065 0.000 1.010 35 T CA -0.046 62.092 62.100 0.063 0.000 1.025 35 T CB 1.838 70.725 68.868 0.031 0.000 1.079 35 T HN 1.135 nan 8.240 nan 0.000 0.516 36 G N 0.607 109.436 108.800 0.047 0.000 2.236 36 G HA2 0.220 4.180 3.960 -0.000 0.000 0.231 36 G HA3 0.220 4.180 3.960 -0.000 0.000 0.231 36 G C -1.844 173.078 174.900 0.037 0.000 1.334 36 G CA -0.903 44.221 45.100 0.040 0.000 1.137 36 G HN 0.900 nan 8.290 nan 0.000 0.482 37 Q N -0.675 119.146 119.800 0.035 0.000 2.353 37 Q HA 0.655 4.995 4.340 -0.000 0.000 0.268 37 Q C -1.321 174.700 176.000 0.035 0.000 1.045 37 Q CA -0.809 55.016 55.803 0.036 0.000 0.811 37 Q CB 2.769 31.528 28.738 0.035 0.000 1.305 37 Q HN 0.599 nan 8.270 nan 0.000 0.447 38 L N 3.873 125.120 121.223 0.040 0.000 2.295 38 L HA 0.390 4.730 4.340 -0.000 0.000 0.281 38 L C -0.768 176.130 176.870 0.047 0.000 1.018 38 L CA 0.036 54.898 54.840 0.037 0.000 0.841 38 L CB 0.588 42.669 42.059 0.036 0.000 1.218 38 L HN 0.622 nan 8.230 nan 0.000 0.424 39 N N 4.372 123.094 118.700 0.037 0.000 2.714 39 N HA -0.227 4.513 4.740 -0.000 0.000 0.252 39 N C 0.987 176.534 175.510 0.062 0.000 1.014 39 N CA 1.176 54.249 53.050 0.038 0.000 0.735 39 N CB -1.189 37.321 38.487 0.038 0.000 0.924 39 N HN 1.193 nan 8.380 nan 0.000 0.540 40 G N -2.063 106.773 108.800 0.060 0.000 2.162 40 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.260 40 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.260 40 G C 0.136 175.118 174.900 0.136 0.000 0.976 40 G CA 0.843 45.994 45.100 0.084 0.000 0.655 40 G HN 0.536 nan 8.290 nan 0.000 0.533 41 T N 0.482 115.104 114.554 0.112 0.000 2.794 41 T HA 0.513 4.862 4.350 -0.000 0.000 0.280 41 T C -0.035 174.688 174.700 0.040 0.000 0.987 41 T CA -0.382 61.760 62.100 0.070 0.000 0.993 41 T CB 1.986 70.877 68.868 0.040 0.000 0.939 41 T HN 0.348 nan 8.240 nan 0.000 0.449 42 E N 2.787 123.002 120.200 0.025 0.000 2.417 42 E HA 0.293 4.643 4.350 -0.000 0.000 0.261 42 E C -0.234 176.377 176.600 0.018 0.000 1.000 42 E CA -0.156 56.257 56.400 0.021 0.000 0.919 42 E CB 0.135 29.843 29.700 0.014 0.000 0.955 42 E HN 0.495 nan 8.360 nan 0.000 0.455 43 V N 0.962 120.892 119.914 0.026 0.000 3.102 43 V HA 0.975 5.095 4.120 -0.000 0.000 0.312 43 V C -0.812 175.302 176.094 0.032 0.000 1.135 43 V CA -0.706 61.611 62.300 0.029 0.000 1.022 43 V CB 1.938 33.784 31.823 0.038 0.000 1.056 43 V HN 0.709 nan 8.190 nan 0.000 0.436 44 A N 2.778 125.615 122.820 0.029 0.000 2.411 44 A HA 0.775 5.094 4.320 -0.000 0.000 0.285 44 A C -1.255 176.346 177.584 0.028 0.000 1.129 44 A CA -0.392 51.659 52.037 0.023 0.000 0.736 44 A CB 1.210 20.209 19.000 -0.000 0.000 1.186 44 A HN 1.585 nan 8.150 nan 0.000 0.445 45 L N 3.658 124.919 121.223 0.062 0.000 2.262 45 L HA 0.698 5.037 4.340 -0.000 0.000 0.288 45 L C -0.889 175.997 176.870 0.028 0.000 1.035 45 L CA -0.609 54.291 54.840 0.100 0.000 0.820 45 L CB 1.112 43.299 42.059 0.213 0.000 1.204 45 L HN 0.653 nan 8.230 nan 0.000 0.424 46 L N 5.206 126.424 121.223 -0.008 0.000 2.275 46 L HA 0.454 4.794 4.340 -0.000 0.000 0.288 46 L C -0.233 176.630 176.870 -0.011 0.000 1.046 46 L CA -0.060 54.736 54.840 -0.074 0.000 0.805 46 L CB 0.817 42.836 42.059 -0.066 0.000 1.193 46 L HN 0.709 nan 8.230 nan 0.000 0.426 47 K N 2.876 123.254 120.400 -0.037 0.000 2.268 47 K HA 0.239 4.559 4.320 -0.000 0.000 0.276 47 K C 0.741 177.332 176.600 -0.014 0.000 1.080 47 K CA 0.349 56.657 56.287 0.035 0.000 0.910 47 K CB 0.835 33.405 32.500 0.117 0.000 1.163 47 K HN 0.875 nan 8.250 nan 0.000 0.465 48 S N 2.834 118.534 115.700 -0.000 0.000 2.439 48 S HA 0.200 4.670 4.470 -0.000 0.000 0.224 48 S C 0.933 175.528 174.600 -0.008 0.000 1.029 48 S CA 0.275 58.465 58.200 -0.016 0.000 0.946 48 S CB -0.339 62.853 63.200 -0.012 0.000 0.797 48 S HN 0.970 nan 8.310 nan 0.000 0.504 49 G N 0.735 109.542 108.800 0.012 0.000 2.712 49 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.683 49 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.683 49 G C -0.766 174.147 174.900 0.021 0.000 1.320 49 G CA -0.483 44.626 45.100 0.016 0.000 0.847 49 G HN 0.520 nan 8.290 nan 0.000 0.553 50 I N 1.853 122.436 120.570 0.023 0.000 2.396 50 I HA 0.592 4.761 4.170 -0.000 0.000 0.292 50 I C 1.080 177.209 176.117 0.020 0.000 0.999 50 I CA 0.887 62.205 61.300 0.031 0.000 1.310 50 I CB 1.097 39.118 38.000 0.035 0.000 1.404 50 I HN 2.097 nan 8.210 nan 0.000 0.496 51 G N 4.878 113.693 108.800 0.025 0.000 2.603 51 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.686 51 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.686 51 G C 0.030 174.931 174.900 0.001 0.000 1.286 51 G CA -0.534 44.575 45.100 0.015 0.000 0.871 51 G HN 0.642 nan 8.290 nan 0.000 0.568 52 K N -0.565 119.830 120.400 -0.008 0.000 2.025 52 K HA 0.090 4.410 4.320 -0.000 0.000 0.207 52 K C 2.657 179.231 176.600 -0.042 0.000 1.049 52 K CA 1.661 57.940 56.287 -0.014 0.000 0.933 52 K CB -0.244 32.242 32.500 -0.025 0.000 0.714 52 K HN 0.334 nan 8.250 nan 0.000 0.438 53 V N 1.343 121.226 119.914 -0.052 0.000 2.307 53 V HA -0.238 3.881 4.120 -0.000 0.000 0.245 53 V C 2.313 178.379 176.094 -0.046 0.000 1.045 53 V CA 1.970 64.234 62.300 -0.059 0.000 1.024 53 V CB -0.721 31.068 31.823 -0.057 0.000 0.651 53 V HN 0.368 nan 8.190 nan 0.000 0.449 54 A N 0.302 123.103 122.820 -0.033 0.000 1.884 54 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 54 A C 2.441 180.006 177.584 -0.032 0.000 1.197 54 A CA 2.691 54.711 52.037 -0.028 0.000 0.637 54 A CB -1.011 17.980 19.000 -0.015 0.000 0.827 54 A HN 0.610 nan 8.150 nan 0.000 0.450 55 A N -0.505 122.298 122.820 -0.030 0.000 1.902 55 A HA 0.144 4.464 4.320 -0.000 0.000 0.217 55 A C 2.529 180.082 177.584 -0.052 0.000 1.181 55 A CA 2.334 54.350 52.037 -0.035 0.000 0.623 55 A CB -1.044 17.937 19.000 -0.031 0.000 0.818 55 A HN 1.146 nan 8.150 nan 0.000 0.443 56 A N -0.364 122.418 122.820 -0.063 0.000 1.873 56 A HA -0.016 4.304 4.320 -0.000 0.000 0.215 56 A C 2.224 179.777 177.584 -0.052 0.000 1.186 56 A CA 1.416 53.406 52.037 -0.078 0.000 0.616 56 A CB -0.671 18.260 19.000 -0.115 0.000 0.823 56 A HN 0.612 nan 8.150 nan 0.000 0.442 57 L N -0.435 120.760 121.223 -0.048 0.000 1.989 57 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 57 L C 2.529 179.374 176.870 -0.040 0.000 1.071 57 L CA 1.967 56.785 54.840 -0.036 0.000 0.749 57 L CB -0.825 41.212 42.059 -0.037 0.000 0.890 57 L HN 0.414 nan 8.230 nan 0.000 0.431 58 G N -0.924 107.847 108.800 -0.048 0.000 2.459 58 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.217 58 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.217 58 G C 1.629 176.493 174.900 -0.060 0.000 1.183 58 G CA 0.909 45.974 45.100 -0.058 0.000 0.776 58 G HN 0.620 nan 8.290 nan 0.000 0.552 59 A N 0.133 122.920 122.820 -0.056 0.000 1.908 59 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 59 A C 2.541 180.074 177.584 -0.085 0.000 1.181 59 A CA 2.553 54.551 52.037 -0.064 0.000 0.627 59 A CB -0.996 17.969 19.000 -0.058 0.000 0.818 59 A HN 0.327 nan 8.150 nan 0.000 0.445 60 T N 0.593 115.113 114.554 -0.057 0.000 2.708 60 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 60 T C 1.825 176.473 174.700 -0.088 0.000 1.037 60 T CA 1.518 63.579 62.100 -0.065 0.000 1.146 60 T CB -0.429 68.460 68.868 0.035 0.000 0.865 60 T HN 0.383 nan 8.240 nan 0.000 0.435 61 L N 0.314 121.520 121.223 -0.029 0.000 2.042 61 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 61 L C 2.505 179.391 176.870 0.028 0.000 1.076 61 L CA 0.919 55.780 54.840 0.036 0.000 0.749 61 L CB -0.630 41.400 42.059 -0.048 0.000 0.893 61 L HN 0.218 nan 8.230 nan 0.000 0.432 62 L N -0.174 121.017 121.223 -0.053 0.000 2.017 62 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 62 L C 2.350 179.170 176.870 -0.083 0.000 1.073 62 L CA 1.717 56.522 54.840 -0.059 0.000 0.745 62 L CB -0.362 41.656 42.059 -0.068 0.000 0.894 62 L HN 0.093 nan 8.230 nan 0.000 0.432 63 L N -0.807 120.312 121.223 -0.173 0.000 2.017 63 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 63 L C 2.676 179.381 176.870 -0.275 0.000 1.073 63 L CA 1.352 56.023 54.840 -0.282 0.000 0.745 63 L CB -0.801 40.927 42.059 -0.552 0.000 0.894 63 L HN 0.335 nan 8.230 nan 0.000 0.432 64 E N -0.605 119.434 120.200 -0.269 0.000 2.072 64 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 64 E C 2.073 178.530 176.600 -0.238 0.000 0.985 64 E CA 1.157 57.414 56.400 -0.239 0.000 0.801 64 E CB -0.118 29.464 29.700 -0.196 0.000 0.750 64 E HN 0.640 nan 8.360 nan 0.000 0.452 65 H N -1.398 117.607 119.070 -0.108 0.000 2.497 65 H HA 0.096 4.652 4.556 -0.000 0.000 0.282 65 H C 1.793 177.080 175.328 -0.068 0.000 1.003 65 H CA 0.778 56.780 56.048 -0.077 0.000 1.307 65 H CB 0.489 30.208 29.762 -0.072 0.000 1.437 65 H HN 0.193 nan 8.280 nan 0.000 0.544 66 C N -0.049 119.267 119.300 0.026 0.000 3.097 66 C HA 0.138 4.598 4.460 -0.000 0.000 0.335 66 C C 0.854 175.827 174.990 -0.028 0.000 1.283 66 C CA -0.416 58.601 59.018 -0.001 0.000 1.778 66 C CB 0.508 28.246 27.740 -0.004 0.000 2.365 66 C HN 0.423 nan 8.230 nan 0.000 0.627 67 K N 0.492 120.857 120.400 -0.058 0.000 3.451 67 K HA -0.159 4.160 4.320 -0.000 0.000 0.273 67 K C -2.498 174.080 176.600 -0.036 0.000 0.944 67 K CA 0.242 56.493 56.287 -0.061 0.000 0.734 67 K CB -1.503 30.968 32.500 -0.049 0.000 1.437 67 K HN 0.465 nan 8.250 nan 0.000 0.454 68 P HA -0.002 nan 4.420 nan 0.000 0.272 68 P C 0.246 177.542 177.300 -0.007 0.000 1.230 68 P CA -0.051 63.040 63.100 -0.015 0.000 0.788 68 P CB 0.627 32.320 31.700 -0.011 0.000 0.949 69 D N -0.495 119.905 120.400 0.000 0.000 2.162 69 D HA -0.001 4.639 4.640 -0.000 0.000 0.203 69 D C 0.886 177.198 176.300 0.019 0.000 0.967 69 D CA 1.392 55.396 54.000 0.007 0.000 0.840 69 D CB 0.320 41.120 40.800 0.000 0.000 0.972 69 D HN 0.303 nan 8.370 nan 0.000 0.482 70 V N -2.115 117.812 119.914 0.022 0.000 3.181 70 V HA 0.531 4.651 4.120 -0.000 0.000 0.308 70 V C -1.105 175.018 176.094 0.049 0.000 1.214 70 V CA -1.085 61.239 62.300 0.040 0.000 1.053 70 V CB 2.993 34.831 31.823 0.026 0.000 1.069 70 V HN -0.216 nan 8.190 nan 0.000 0.441 71 I N 2.275 122.896 120.570 0.086 0.000 2.465 71 I HA 0.559 4.729 4.170 -0.000 0.000 0.291 71 I C -0.635 175.552 176.117 0.115 0.000 1.014 71 I CA -0.655 60.701 61.300 0.093 0.000 1.093 71 I CB 1.728 39.792 38.000 0.106 0.000 1.267 71 I HN 0.630 nan 8.210 nan 0.000 0.431 72 I N 5.693 126.313 120.570 0.084 0.000 2.355 72 I HA 0.293 4.463 4.170 -0.000 0.000 0.288 72 I C 0.321 176.489 176.117 0.085 0.000 0.999 72 I CA -0.434 60.917 61.300 0.085 0.000 1.163 72 I CB 1.459 39.492 38.000 0.055 0.000 1.316 72 I HN 0.527 nan 8.210 nan 0.000 0.454 73 N N 4.800 123.564 118.700 0.107 0.000 2.414 73 N HA 0.242 4.982 4.740 -0.000 0.000 0.256 73 N C -0.675 174.880 175.510 0.076 0.000 1.029 73 N CA 0.038 53.137 53.050 0.083 0.000 0.948 73 N CB 1.243 39.780 38.487 0.083 0.000 1.102 73 N HN 0.576 nan 8.380 nan 0.000 0.496 74 T N 1.810 116.403 114.554 0.065 0.000 2.919 74 T HA 0.825 5.174 4.350 -0.000 0.000 0.282 74 T C 0.119 174.859 174.700 0.068 0.000 1.020 74 T CA 0.503 62.641 62.100 0.062 0.000 0.994 74 T CB 1.247 70.147 68.868 0.054 0.000 1.180 74 T HN 0.830 nan 8.240 nan 0.000 0.566 75 G N 1.083 109.923 108.800 0.067 0.000 2.298 75 G HA2 0.214 4.174 3.960 -0.000 0.000 0.309 75 G HA3 0.214 4.174 3.960 -0.000 0.000 0.309 75 G C -0.289 174.664 174.900 0.089 0.000 1.279 75 G CA 0.002 45.150 45.100 0.080 0.000 1.042 75 G HN 1.412 nan 8.290 nan 0.000 0.480 76 S N -0.507 115.269 115.700 0.127 0.000 2.681 76 S HA 0.956 5.426 4.470 -0.000 0.000 0.270 76 S C 0.280 174.978 174.600 0.164 0.000 1.209 76 S CA 0.786 59.078 58.200 0.154 0.000 0.988 76 S CB 1.680 65.022 63.200 0.236 0.000 1.006 76 S HN 2.549 nan 8.310 nan 0.000 0.558 77 A N -0.223 122.693 122.820 0.160 0.000 2.604 77 A HA 0.727 5.047 4.320 -0.000 0.000 0.295 77 A C -0.180 177.470 177.584 0.110 0.000 1.067 77 A CA -0.502 51.607 52.037 0.120 0.000 0.683 77 A CB 0.741 19.787 19.000 0.076 0.000 1.281 77 A HN 1.429 nan 8.150 nan 0.000 0.407 78 G N 0.411 109.240 108.800 0.049 0.000 2.333 78 G HA2 0.539 4.498 3.960 -0.000 0.000 0.290 78 G HA3 0.539 4.498 3.960 -0.000 0.000 0.290 78 G C 0.420 175.321 174.900 0.003 0.000 1.150 78 G CA 0.349 45.451 45.100 0.004 0.000 0.895 78 G HN 1.305 nan 8.290 nan 0.000 0.444 79 G N 0.897 109.704 108.800 0.012 0.000 2.403 79 G HA2 0.418 4.378 3.960 -0.000 0.000 0.259 79 G HA3 0.418 4.378 3.960 -0.000 0.000 0.259 79 G C 0.663 175.561 174.900 -0.004 0.000 1.244 79 G CA -0.496 44.606 45.100 0.005 0.000 0.849 79 G HN 0.571 nan 8.290 nan 0.000 0.532 80 L N 1.616 122.838 121.223 -0.002 0.000 2.730 80 L HA 0.301 4.641 4.340 -0.000 0.000 0.236 80 L C 1.794 178.666 176.870 0.005 0.000 1.061 80 L CA -0.027 54.813 54.840 -0.001 0.000 0.898 80 L CB -0.008 42.051 42.059 0.000 0.000 1.270 80 L HN 0.560 nan 8.230 nan 0.000 0.500 81 A N 1.724 124.548 122.820 0.006 0.000 2.488 81 A HA 0.246 4.566 4.320 -0.000 0.000 0.249 81 A C -1.320 176.265 177.584 0.002 0.000 1.083 81 A CA -0.939 51.102 52.037 0.006 0.000 0.768 81 A CB -0.224 18.780 19.000 0.008 0.000 1.017 81 A HN 0.029 nan 8.150 nan 0.000 0.496 82 P HA -0.174 nan 4.420 nan 0.000 0.218 82 P C 1.151 178.449 177.300 -0.004 0.000 1.146 82 P CA 2.077 65.177 63.100 -0.001 0.000 0.813 82 P CB -0.212 31.488 31.700 0.000 0.000 0.778 83 T N -4.047 110.504 114.554 -0.005 0.000 3.107 83 T HA 0.201 4.550 4.350 -0.000 0.000 0.249 83 T C 0.780 175.471 174.700 -0.014 0.000 1.096 83 T CA -0.227 61.868 62.100 -0.009 0.000 1.012 83 T CB -0.602 68.262 68.868 -0.007 0.000 0.977 83 T HN -0.042 nan 8.240 nan 0.000 0.527 84 L N 1.653 122.868 121.223 -0.014 0.000 2.367 84 L HA 0.447 4.787 4.340 -0.000 0.000 0.275 84 L C 0.402 177.251 176.870 -0.035 0.000 1.129 84 L CA -0.290 54.538 54.840 -0.020 0.000 0.839 84 L CB 0.823 42.875 42.059 -0.012 0.000 1.133 84 L HN 0.070 nan 8.230 nan 0.000 0.453 85 K N 1.675 122.044 120.400 -0.052 0.000 2.350 85 K HA 0.485 4.805 4.320 -0.000 0.000 0.241 85 K C -0.976 175.550 176.600 -0.122 0.000 0.994 85 K CA -1.044 55.190 56.287 -0.088 0.000 0.839 85 K CB 2.462 34.909 32.500 -0.090 0.000 1.244 85 K HN 0.154 nan 8.250 nan 0.000 0.443 86 V N 1.701 121.486 119.914 -0.215 0.000 2.720 86 V HA -0.018 4.102 4.120 -0.000 0.000 0.307 86 V C 1.399 177.364 176.094 -0.215 0.000 1.071 86 V CA 2.120 64.244 62.300 -0.292 0.000 1.199 86 V CB 0.283 31.669 31.823 -0.729 0.000 0.900 86 V HN 1.163 nan 8.190 nan 0.000 0.494 87 G N 3.635 112.361 108.800 -0.122 0.000 2.268 87 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.240 87 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.240 87 G C 0.040 174.916 174.900 -0.040 0.000 1.010 87 G CA 0.139 45.199 45.100 -0.066 0.000 0.618 87 G HN 0.680 nan 8.290 nan 0.000 0.516 88 D N 0.986 121.360 120.400 -0.045 0.000 2.368 88 D HA 0.441 5.081 4.640 -0.000 0.000 0.240 88 D C 1.014 177.308 176.300 -0.009 0.000 1.169 88 D CA -0.043 53.942 54.000 -0.026 0.000 0.906 88 D CB 0.616 41.399 40.800 -0.029 0.000 1.187 88 D HN 0.151 nan 8.370 nan 0.000 0.435 89 I N 1.353 121.922 120.570 -0.003 0.000 2.396 89 I HA 0.159 4.329 4.170 -0.000 0.000 0.292 89 I C 0.271 176.394 176.117 0.010 0.000 0.999 89 I CA -0.777 60.527 61.300 0.007 0.000 1.310 89 I CB 0.936 38.940 38.000 0.007 0.000 1.404 89 I HN 0.058 nan 8.210 nan 0.000 0.496 90 V N 5.031 124.956 119.914 0.018 0.000 2.495 90 V HA 0.714 4.834 4.120 -0.000 0.000 0.298 90 V C -0.403 175.706 176.094 0.025 0.000 1.031 90 V CA -0.661 61.652 62.300 0.021 0.000 0.871 90 V CB 1.789 33.627 31.823 0.026 0.000 0.988 90 V HN 0.367 nan 8.190 nan 0.000 0.432 91 V N 4.540 124.465 119.914 0.020 0.000 2.448 91 V HA 0.515 4.634 4.120 -0.000 0.000 0.295 91 V C 0.567 176.672 176.094 0.018 0.000 1.025 91 V CA -0.090 62.220 62.300 0.016 0.000 0.859 91 V CB 1.983 33.807 31.823 0.002 0.000 0.988 91 V HN 1.195 nan 8.190 nan 0.000 0.431 92 S N 1.751 117.469 115.700 0.031 0.000 2.510 92 S HA 0.132 4.601 4.470 -0.000 0.000 0.279 92 S C 0.543 175.137 174.600 -0.009 0.000 1.284 92 S CA -0.195 58.031 58.200 0.043 0.000 1.059 92 S CB 0.803 64.075 63.200 0.120 0.000 0.901 92 S HN 0.873 nan 8.310 nan 0.000 0.491 93 D N 0.686 121.088 120.400 0.004 0.000 2.354 93 D HA 0.147 4.787 4.640 -0.000 0.000 0.209 93 D C 0.398 176.703 176.300 0.008 0.000 1.015 93 D CA 0.242 54.231 54.000 -0.019 0.000 0.867 93 D CB 0.086 40.880 40.800 -0.010 0.000 0.933 93 D HN 0.821 nan 8.370 nan 0.000 0.520 94 E N -0.803 119.441 120.200 0.074 0.000 2.388 94 E HA 0.541 4.891 4.350 -0.000 0.000 0.281 94 E C -2.046 174.660 176.600 0.176 0.000 1.046 94 E CA -1.009 55.479 56.400 0.146 0.000 0.825 94 E CB 1.475 31.225 29.700 0.084 0.000 1.243 94 E HN 0.028 nan 8.360 nan 0.000 0.438 95 A N 3.321 126.278 122.820 0.229 0.000 2.371 95 A HA 0.846 5.166 4.320 -0.000 0.000 0.311 95 A C -1.016 176.585 177.584 0.029 0.000 1.068 95 A CA -0.611 51.491 52.037 0.109 0.000 0.744 95 A CB 1.386 20.433 19.000 0.078 0.000 1.239 95 A HN 0.557 nan 8.150 nan 0.000 0.435 96 R N 0.668 121.097 120.500 -0.119 0.000 2.673 96 R HA 0.399 4.739 4.340 -0.000 0.000 0.281 96 R C -1.622 174.523 176.300 -0.259 0.000 0.991 96 R CA -0.613 55.365 56.100 -0.203 0.000 0.896 96 R CB 1.848 32.016 30.300 -0.219 0.000 1.201 96 R HN 0.750 nan 8.270 nan 0.000 0.457 97 Y N 2.181 122.463 120.300 -0.031 0.000 2.544 97 Y HA -0.042 4.508 4.550 -0.000 0.000 0.330 97 Y C 1.679 177.542 175.900 -0.062 0.000 1.136 97 Y CA 0.115 58.166 58.100 -0.082 0.000 1.417 97 Y CB 0.449 38.881 38.460 -0.048 0.000 1.229 97 Y HN 0.766 nan 8.280 nan 0.000 0.532 98 H N -0.743 118.403 119.070 0.127 0.000 2.551 98 H HA 0.003 4.559 4.556 -0.000 0.000 0.266 98 H C 0.502 176.107 175.328 0.461 0.000 0.964 98 H CA 0.828 57.072 56.048 0.325 0.000 1.180 98 H CB 0.120 29.993 29.762 0.186 0.000 1.408 98 H HN 0.620 nan 8.280 nan 0.000 0.563 99 D N 0.351 120.769 120.400 0.029 0.000 2.462 99 D HA 0.263 4.902 4.640 -0.000 0.000 0.221 99 D C 0.218 176.497 176.300 -0.034 0.000 1.173 99 D CA -0.188 53.853 54.000 0.068 0.000 0.831 99 D CB -0.203 40.547 40.800 -0.083 0.000 1.001 99 D HN 0.446 nan 8.370 nan 0.000 0.499 100 A N 0.314 123.069 122.820 -0.107 0.000 2.292 100 A HA 0.534 4.854 4.320 -0.000 0.000 0.319 100 A C -0.929 176.429 177.584 -0.377 0.000 1.206 100 A CA -0.616 51.299 52.037 -0.203 0.000 0.835 100 A CB 1.007 19.911 19.000 -0.160 0.000 1.164 100 A HN 0.054 nan 8.150 nan 0.000 0.505 101 D N 2.351 122.614 120.400 -0.229 0.000 2.336 101 D HA 0.304 4.944 4.640 -0.000 0.000 0.248 101 D C -0.429 175.862 176.300 -0.015 0.000 1.326 101 D CA -0.189 53.703 54.000 -0.180 0.000 0.973 101 D CB 1.289 42.087 40.800 -0.003 0.000 1.255 101 D HN 0.490 nan 8.370 nan 0.000 0.558 102 V N 1.863 121.788 119.914 0.018 0.000 2.854 102 V HA 0.251 4.370 4.120 -0.000 0.000 0.366 102 V C 1.590 177.873 176.094 0.316 0.000 1.322 102 V CA 0.264 62.661 62.300 0.161 0.000 1.243 102 V CB -0.406 31.430 31.823 0.023 0.000 1.337 102 V HN 0.479 nan 8.190 nan 0.000 0.585 103 T N -2.059 112.629 114.554 0.224 0.000 2.962 103 T HA -0.060 4.290 4.350 -0.000 0.000 0.270 103 T C 1.932 176.728 174.700 0.160 0.000 1.088 103 T CA 1.563 63.790 62.100 0.212 0.000 1.127 103 T CB -0.177 68.811 68.868 0.201 0.000 0.883 103 T HN 0.888 nan 8.240 nan 0.000 0.493 104 A N 0.777 123.681 122.820 0.141 0.000 2.024 104 A HA 0.121 4.441 4.320 -0.000 0.000 0.220 104 A C 1.505 178.957 177.584 -0.221 0.000 1.164 104 A CA 0.925 52.932 52.037 -0.050 0.000 0.643 104 A CB -0.895 18.044 19.000 -0.101 0.000 0.806 104 A HN 0.613 nan 8.150 nan 0.000 0.451 105 F N -1.367 118.660 119.950 0.129 0.000 2.668 105 F HA 0.419 4.946 4.527 -0.000 0.000 0.301 105 F C 1.591 177.391 175.800 0.000 0.000 1.106 105 F CA 0.424 58.498 58.000 0.123 0.000 1.289 105 F CB 0.463 39.615 39.000 0.254 0.000 1.006 105 F HN 0.305 nan 8.300 nan 0.000 0.535 106 G N -0.568 108.294 108.800 0.104 0.000 2.141 106 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.242 106 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.242 106 G C -0.053 174.741 174.900 -0.175 0.000 0.982 106 G CA -0.496 44.567 45.100 -0.062 0.000 0.662 106 G HN 0.318 nan 8.290 nan 0.000 0.527 107 Y N 0.521 120.875 120.300 0.089 0.000 2.300 107 Y HA 0.504 5.054 4.550 -0.000 0.000 0.328 107 Y C 1.076 177.011 175.900 0.058 0.000 1.270 107 Y CA -0.262 57.872 58.100 0.057 0.000 1.352 107 Y CB 0.592 39.077 38.460 0.043 0.000 1.286 107 Y HN 0.262 nan 8.280 nan 0.000 0.536 108 E N 1.158 121.473 120.200 0.191 0.000 2.398 108 E HA -0.056 4.294 4.350 -0.000 0.000 0.263 108 E C -1.092 175.616 176.600 0.179 0.000 1.046 108 E CA -0.412 56.080 56.400 0.154 0.000 0.908 108 E CB 0.389 30.162 29.700 0.121 0.000 0.963 108 E HN 0.614 nan 8.360 nan 0.000 0.431 109 Y N 3.042 123.406 120.300 0.106 0.000 2.810 109 Y HA 0.029 4.579 4.550 -0.000 0.000 0.332 109 Y C 1.286 177.332 175.900 0.243 0.000 1.243 109 Y CA 1.987 60.161 58.100 0.123 0.000 1.537 109 Y CB 0.365 38.836 38.460 0.018 0.000 1.265 109 Y HN 0.779 nan 8.280 nan 0.000 0.572 110 G N 3.629 112.166 108.800 -0.439 0.000 2.179 110 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.260 110 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.260 110 G C 0.161 175.124 174.900 0.105 0.000 0.977 110 G CA 0.289 45.388 45.100 -0.002 0.000 0.641 110 G HN 0.776 nan 8.290 nan 0.000 0.533 111 Q N 0.172 120.005 119.800 0.055 0.000 2.261 111 Q HA 0.687 5.027 4.340 -0.000 0.000 0.252 111 Q C -0.048 175.940 176.000 -0.019 0.000 0.915 111 Q CA -0.617 55.216 55.803 0.049 0.000 0.915 111 Q CB 0.581 29.372 28.738 0.088 0.000 1.204 111 Q HN 0.420 nan 8.270 nan 0.000 0.421 112 L N 5.551 126.755 121.223 -0.032 0.000 2.331 112 L HA 0.523 4.863 4.340 -0.000 0.000 0.275 112 L C -2.158 174.547 176.870 -0.275 0.000 1.022 112 L CA -2.505 52.236 54.840 -0.166 0.000 0.812 112 L CB 1.718 43.751 42.059 -0.044 0.000 1.257 112 L HN 0.611 nan 8.230 nan 0.000 0.435 113 P HA 0.098 nan 4.420 nan 0.000 0.268 113 P C 0.626 177.843 177.300 -0.138 0.000 1.204 113 P CA 0.524 63.342 63.100 -0.470 0.000 0.768 113 P CB 0.753 32.101 31.700 -0.588 0.000 0.842 114 G N 0.961 109.749 108.800 -0.021 0.000 2.176 114 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.253 114 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.253 114 G C 0.100 174.993 174.900 -0.012 0.000 0.979 114 G CA -0.038 45.068 45.100 0.009 0.000 0.641 114 G HN 0.668 nan 8.290 nan 0.000 0.530 115 C N 2.067 121.317 119.300 -0.084 0.000 2.562 115 C HA 0.798 5.257 4.460 -0.000 0.000 0.332 115 C C -1.574 173.243 174.990 -0.288 0.000 1.201 115 C CA -1.404 57.476 59.018 -0.231 0.000 1.803 115 C CB 1.922 29.504 27.740 -0.262 0.000 2.328 115 C HN 0.405 nan 8.230 nan 0.000 0.500 116 P HA 0.150 nan 4.420 nan 0.000 0.272 116 P C 0.238 177.238 177.300 -0.500 0.000 1.223 116 P CA 0.261 63.096 63.100 -0.442 0.000 0.784 116 P CB 0.622 32.002 31.700 -0.533 0.000 0.923 117 A N 2.438 125.100 122.820 -0.263 0.000 1.940 117 A HA 0.089 4.409 4.320 -0.000 0.000 0.219 117 A C 1.243 178.683 177.584 -0.240 0.000 1.176 117 A CA 1.844 53.786 52.037 -0.158 0.000 0.631 117 A CB -1.112 17.871 19.000 -0.029 0.000 0.814 117 A HN 0.734 nan 8.150 nan 0.000 0.446 118 G N -2.810 105.783 108.800 -0.345 0.000 2.642 118 G HA2 0.541 4.501 3.960 -0.000 0.000 0.293 118 G HA3 0.541 4.501 3.960 -0.000 0.000 0.293 118 G C -1.167 173.413 174.900 -0.533 0.000 1.341 118 G CA -0.802 44.080 45.100 -0.364 0.000 0.916 118 G HN 0.054 nan 8.290 nan 0.000 0.474 119 F N 0.917 120.840 119.950 -0.045 0.000 2.388 119 F HA 0.426 4.953 4.527 -0.000 0.000 0.358 119 F C 0.803 176.748 175.800 0.241 0.000 1.122 119 F CA -0.717 57.319 58.000 0.060 0.000 1.056 119 F CB 2.008 40.993 39.000 -0.026 0.000 1.155 119 F HN -0.021 nan 8.300 nan 0.000 0.461 120 K N 2.851 123.444 120.400 0.321 0.000 2.339 120 K HA 0.544 4.864 4.320 -0.000 0.000 0.286 120 K C 0.193 176.817 176.600 0.040 0.000 1.050 120 K CA -0.467 55.922 56.287 0.170 0.000 0.956 120 K CB 1.018 33.568 32.500 0.083 0.000 0.990 120 K HN 0.732 nan 8.250 nan 0.000 0.475 121 A N 2.887 125.548 122.820 -0.265 0.000 2.406 121 A HA -0.012 4.308 4.320 -0.000 0.000 0.243 121 A C -0.168 177.175 177.584 -0.402 0.000 1.082 121 A CA -0.291 51.245 52.037 -0.835 0.000 0.786 121 A CB 0.206 18.812 19.000 -0.657 0.000 1.029 121 A HN 0.809 nan 8.150 nan 0.000 0.495 122 D N 0.032 120.195 120.400 -0.396 0.000 2.390 122 D HA 0.185 4.824 4.640 -0.000 0.000 0.249 122 D C 0.383 176.607 176.300 -0.126 0.000 1.144 122 D CA -0.071 53.821 54.000 -0.179 0.000 0.880 122 D CB 0.652 41.373 40.800 -0.132 0.000 1.182 122 D HN 0.423 nan 8.370 nan 0.000 0.451 123 D N 2.991 123.346 120.400 -0.076 0.000 2.123 123 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 123 D C 1.485 177.757 176.300 -0.047 0.000 0.992 123 D CA 1.193 55.161 54.000 -0.054 0.000 0.833 123 D CB 0.160 40.940 40.800 -0.033 0.000 0.954 123 D HN 0.484 nan 8.370 nan 0.000 0.455 124 K N 0.118 120.493 120.400 -0.041 0.000 2.057 124 K HA 0.007 4.327 4.320 -0.000 0.000 0.206 124 K C 2.329 178.907 176.600 -0.037 0.000 1.050 124 K CA 0.444 56.711 56.287 -0.032 0.000 0.935 124 K CB -0.060 32.425 32.500 -0.025 0.000 0.715 124 K HN 0.121 nan 8.250 nan 0.000 0.439 125 L N 0.819 122.011 121.223 -0.051 0.000 2.046 125 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 125 L C 2.349 179.188 176.870 -0.052 0.000 1.077 125 L CA 1.259 56.068 54.840 -0.053 0.000 0.747 125 L CB -0.554 41.461 42.059 -0.074 0.000 0.896 125 L HN 0.172 nan 8.230 nan 0.000 0.432 126 I N 0.072 120.601 120.570 -0.067 0.000 2.179 126 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 126 I C 2.875 178.973 176.117 -0.033 0.000 1.088 126 I CA 1.216 62.483 61.300 -0.054 0.000 1.357 126 I CB -0.533 37.429 38.000 -0.063 0.000 1.051 126 I HN 0.202 nan 8.210 nan 0.000 0.409 127 A N 0.858 123.661 122.820 -0.029 0.000 1.883 127 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 127 A C 2.551 180.126 177.584 -0.014 0.000 1.186 127 A CA 2.171 54.197 52.037 -0.019 0.000 0.624 127 A CB -0.964 18.026 19.000 -0.017 0.000 0.822 127 A HN 0.452 nan 8.150 nan 0.000 0.444 128 A N -0.329 122.482 122.820 -0.016 0.000 1.902 128 A HA 0.164 4.484 4.320 -0.000 0.000 0.217 128 A C 2.514 180.094 177.584 -0.007 0.000 1.181 128 A CA 2.144 54.175 52.037 -0.010 0.000 0.623 128 A CB -1.019 17.974 19.000 -0.012 0.000 0.818 128 A HN 1.098 nan 8.150 nan 0.000 0.443 129 A N -0.314 122.499 122.820 -0.010 0.000 1.902 129 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 129 A C 1.947 179.528 177.584 -0.004 0.000 1.181 129 A CA 1.598 53.632 52.037 -0.006 0.000 0.623 129 A CB -0.449 18.546 19.000 -0.008 0.000 0.818 129 A HN 0.519 nan 8.150 nan 0.000 0.443 130 E N -0.104 120.092 120.200 -0.007 0.000 2.110 130 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 130 E C 2.338 178.936 176.600 -0.003 0.000 0.988 130 E CA 1.074 57.471 56.400 -0.005 0.000 0.804 130 E CB -0.409 29.287 29.700 -0.007 0.000 0.745 130 E HN 0.598 nan 8.360 nan 0.000 0.458 131 A N 1.120 123.939 122.820 -0.002 0.000 1.877 131 A HA -0.188 4.131 4.320 -0.000 0.000 0.216 131 A C 2.629 180.215 177.584 0.002 0.000 1.186 131 A CA 1.393 53.431 52.037 0.000 0.000 0.620 131 A CB -0.967 18.033 19.000 0.001 0.000 0.822 131 A HN 0.332 nan 8.150 nan 0.000 0.443 132 C N -0.686 118.616 119.300 0.003 0.000 2.413 132 C HA -0.138 4.322 4.460 -0.000 0.000 0.276 132 C C 2.546 177.538 174.990 0.004 0.000 1.236 132 C CA 1.050 60.071 59.018 0.006 0.000 1.735 132 C CB -1.463 26.281 27.740 0.007 0.000 2.031 132 C HN 0.634 nan 8.230 nan 0.000 0.474 133 I N 1.339 121.911 120.570 0.003 0.000 2.151 133 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 133 I C 2.713 178.831 176.117 0.001 0.000 1.080 133 I CA 1.853 63.154 61.300 0.001 0.000 1.339 133 I CB -0.479 37.521 38.000 0.000 0.000 1.039 133 I HN 0.335 nan 8.210 nan 0.000 0.409 134 A N 0.218 123.039 122.820 0.001 0.000 1.877 134 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 134 A C 2.195 179.780 177.584 0.001 0.000 1.186 134 A CA 1.765 53.802 52.037 0.000 0.000 0.620 134 A CB -0.638 18.362 19.000 0.000 0.000 0.822 134 A HN 0.458 nan 8.150 nan 0.000 0.443 135 E N -0.337 119.864 120.200 0.002 0.000 2.153 135 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 135 E C 1.447 178.049 176.600 0.003 0.000 0.988 135 E CA 0.986 57.388 56.400 0.003 0.000 0.811 135 E CB -0.201 29.502 29.700 0.005 0.000 0.746 135 E HN 0.612 nan 8.360 nan 0.000 0.466 136 L N 0.378 121.602 121.223 0.003 0.000 2.592 136 L HA 0.111 4.451 4.340 -0.000 0.000 0.227 136 L C 0.386 177.256 176.870 0.000 0.000 1.127 136 L CA -0.276 54.565 54.840 0.002 0.000 0.884 136 L CB -0.178 41.883 42.059 0.003 0.000 1.065 136 L HN 0.125 nan 8.230 nan 0.000 0.457 137 N N 1.034 119.734 118.700 -0.000 0.000 2.740 137 N HA -0.202 4.538 4.740 -0.000 0.000 0.248 137 N C -0.610 174.898 175.510 -0.003 0.000 1.062 137 N CA 0.479 53.528 53.050 -0.002 0.000 0.704 137 N CB -1.250 37.236 38.487 -0.002 0.000 0.968 137 N HN 0.267 nan 8.380 nan 0.000 0.547 138 L N -0.198 121.023 121.223 -0.003 0.000 2.357 138 L HA 0.352 4.692 4.340 -0.000 0.000 0.273 138 L C 0.952 177.818 176.870 -0.006 0.000 1.080 138 L CA -0.903 53.934 54.840 -0.005 0.000 0.803 138 L CB 0.845 42.903 42.059 -0.003 0.000 1.174 138 L HN 0.220 nan 8.230 nan 0.000 0.443 139 N N 1.635 120.329 118.700 -0.009 0.000 2.408 139 N HA 0.538 5.278 4.740 -0.000 0.000 0.257 139 N C -0.983 174.522 175.510 -0.008 0.000 1.064 139 N CA -0.012 53.032 53.050 -0.010 0.000 0.952 139 N CB 1.042 39.520 38.487 -0.015 0.000 1.093 139 N HN 0.727 nan 8.380 nan 0.000 0.490 140 A N 2.293 125.110 122.820 -0.005 0.000 2.527 140 A HA 0.787 5.107 4.320 -0.000 0.000 0.293 140 A C -1.394 176.190 177.584 -0.001 0.000 1.117 140 A CA -0.586 51.449 52.037 -0.002 0.000 0.723 140 A CB 1.411 20.411 19.000 0.000 0.000 1.313 140 A HN 0.379 nan 8.150 nan 0.000 0.411 141 V N 0.701 120.616 119.914 0.002 0.000 2.760 141 V HA 0.623 4.742 4.120 -0.000 0.000 0.309 141 V C -0.149 175.950 176.094 0.007 0.000 1.077 141 V CA -0.644 61.658 62.300 0.004 0.000 0.910 141 V CB 1.851 33.678 31.823 0.005 0.000 1.008 141 V HN 1.009 nan 8.190 nan 0.000 0.424 142 R N 2.123 122.627 120.500 0.006 0.000 2.532 142 R HA 0.838 5.178 4.340 -0.000 0.000 0.295 142 R C -0.003 176.304 176.300 0.012 0.000 0.968 142 R CA 0.420 56.524 56.100 0.007 0.000 0.916 142 R CB 1.868 32.168 30.300 0.000 0.000 1.124 142 R HN 1.099 nan 8.270 nan 0.000 0.463 143 G N 2.334 111.144 108.800 0.016 0.000 2.333 143 G HA2 0.127 4.086 3.960 -0.000 0.000 0.288 143 G HA3 0.127 4.086 3.960 -0.000 0.000 0.288 143 G C -1.972 172.948 174.900 0.033 0.000 1.286 143 G CA -0.868 44.246 45.100 0.024 0.000 0.865 143 G HN 0.588 nan 8.290 nan 0.000 0.506 144 L N 1.035 122.281 121.223 0.038 0.000 2.477 144 L HA 0.625 4.965 4.340 -0.000 0.000 0.272 144 L C 0.021 176.903 176.870 0.020 0.000 1.157 144 L CA -0.072 54.789 54.840 0.035 0.000 0.889 144 L CB -0.184 41.904 42.059 0.048 0.000 1.158 144 L HN 0.360 nan 8.230 nan 0.000 0.473 145 I N 6.261 126.843 120.570 0.020 0.000 2.377 145 I HA 0.378 4.548 4.170 -0.000 0.000 0.293 145 I C -0.345 175.751 176.117 -0.035 0.000 0.987 145 I CA -0.975 60.332 61.300 0.011 0.000 1.185 145 I CB 1.697 39.723 38.000 0.044 0.000 1.341 145 I HN 0.503 nan 8.210 nan 0.000 0.455 146 V N 2.183 122.070 119.914 -0.045 0.000 2.581 146 V HA 0.679 4.799 4.120 -0.000 0.000 0.303 146 V C -0.110 176.041 176.094 0.095 0.000 1.041 146 V CA -0.283 61.977 62.300 -0.067 0.000 0.907 146 V CB 1.550 33.263 31.823 -0.184 0.000 0.994 146 V HN 0.702 nan 8.190 nan 0.000 0.442 147 S N 2.238 117.971 115.700 0.054 0.000 2.532 147 S HA 0.987 5.457 4.470 -0.000 0.000 0.301 147 S C 0.170 174.690 174.600 -0.134 0.000 1.083 147 S CA -0.066 58.168 58.200 0.056 0.000 1.025 147 S CB 1.710 64.929 63.200 0.033 0.000 1.056 147 S HN 1.561 nan 8.310 nan 0.000 0.494 148 G N 0.145 108.855 108.800 -0.150 0.000 2.649 148 G HA2 0.497 4.457 3.960 -0.000 0.000 0.290 148 G HA3 0.497 4.457 3.960 -0.000 0.000 0.290 148 G C -1.595 173.278 174.900 -0.044 0.000 1.426 148 G CA -0.625 44.281 45.100 -0.323 0.000 0.794 148 G HN 0.495 nan 8.290 nan 0.000 0.483 149 D N 0.535 120.915 120.400 -0.034 0.000 2.561 149 D HA 0.506 5.146 4.640 -0.000 0.000 0.232 149 D C 0.524 176.862 176.300 0.063 0.000 1.198 149 D CA 0.414 54.423 54.000 0.016 0.000 0.826 149 D CB 0.661 41.454 40.800 -0.011 0.000 0.992 149 D HN 0.640 nan 8.370 nan 0.000 0.490 150 A N 0.220 123.107 122.820 0.112 0.000 2.414 150 A HA 0.517 4.837 4.320 -0.000 0.000 0.306 150 A C -1.059 176.622 177.584 0.160 0.000 1.054 150 A CA -0.765 51.357 52.037 0.142 0.000 0.724 150 A CB 1.125 20.215 19.000 0.151 0.000 1.267 150 A HN 0.120 nan 8.150 nan 0.000 0.418 151 F N 3.942 123.907 119.950 0.024 0.000 2.445 151 F HA 0.458 4.985 4.527 -0.000 0.000 0.359 151 F C -0.083 175.727 175.800 0.017 0.000 1.101 151 F CA -0.587 57.409 58.000 -0.007 0.000 1.177 151 F CB 0.421 39.382 39.000 -0.066 0.000 1.110 151 F HN 0.367 nan 8.300 nan 0.000 0.522 152 I N 6.240 126.479 120.570 -0.552 0.000 2.395 152 I HA 0.105 4.275 4.170 -0.000 0.000 0.289 152 I C 0.190 176.108 176.117 -0.331 0.000 1.023 152 I CA -0.028 61.075 61.300 -0.328 0.000 1.350 152 I CB 0.953 38.788 38.000 -0.275 0.000 1.409 152 I HN 0.713 nan 8.210 nan 0.000 0.507 153 N N 4.407 123.067 118.700 -0.066 0.000 2.622 153 N HA 0.253 4.993 4.740 -0.000 0.000 0.293 153 N C 0.450 175.986 175.510 0.042 0.000 1.788 153 N CA 0.253 53.338 53.050 0.058 0.000 0.860 153 N CB 0.623 39.223 38.487 0.187 0.000 1.388 153 N HN 0.957 nan 8.380 nan 0.000 0.496 154 G N 1.042 109.846 108.800 0.006 0.000 2.569 154 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.259 154 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.259 154 G C 0.061 174.968 174.900 0.011 0.000 1.263 154 G CA 0.153 45.260 45.100 0.011 0.000 0.928 154 G HN 0.955 nan 8.290 nan 0.000 0.572 155 S N -3.429 112.280 115.700 0.015 0.000 3.330 155 S HA -0.260 4.210 4.470 -0.000 0.000 0.630 155 S C 1.813 176.419 174.600 0.010 0.000 2.776 155 S CA 2.278 60.487 58.200 0.015 0.000 3.494 155 S CB -1.324 61.888 63.200 0.021 0.000 0.291 155 S HN 2.184 nan 8.310 nan 0.000 1.451 156 V N 2.235 122.155 119.914 0.011 0.000 2.392 156 V HA -0.082 4.038 4.120 -0.000 0.000 0.249 156 V C 2.700 178.800 176.094 0.009 0.000 1.059 156 V CA 2.867 65.172 62.300 0.008 0.000 1.051 156 V CB -1.679 30.150 31.823 0.009 0.000 0.658 156 V HN 1.008 nan 8.190 nan 0.000 0.455 157 G N -0.263 108.545 108.800 0.014 0.000 2.418 157 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 157 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 157 G C 1.573 176.459 174.900 -0.024 0.000 1.158 157 G CA 1.165 46.271 45.100 0.011 0.000 0.771 157 G HN 0.454 nan 8.290 nan 0.000 0.545 158 L N 1.312 122.518 121.223 -0.029 0.000 2.056 158 L HA 0.230 4.570 4.340 -0.000 0.000 0.207 158 L C 3.060 179.921 176.870 -0.015 0.000 1.078 158 L CA 2.073 56.890 54.840 -0.039 0.000 0.749 158 L CB -0.752 41.289 42.059 -0.030 0.000 0.901 158 L HN 0.225 nan 8.230 nan 0.000 0.433 159 A N -0.461 122.358 122.820 -0.001 0.000 1.908 159 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 159 A C 2.469 180.068 177.584 0.025 0.000 1.181 159 A CA 2.146 54.191 52.037 0.013 0.000 0.627 159 A CB -0.671 18.334 19.000 0.008 0.000 0.818 159 A HN 0.523 nan 8.150 nan 0.000 0.445 160 K N -0.403 120.002 120.400 0.008 0.000 2.026 160 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 160 K C 1.835 178.464 176.600 0.048 0.000 1.048 160 K CA 1.581 57.870 56.287 0.004 0.000 0.929 160 K CB -0.324 32.182 32.500 0.010 0.000 0.713 160 K HN 0.501 nan 8.250 nan 0.000 0.439 161 I N 1.013 121.609 120.570 0.044 0.000 2.163 161 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 161 I C 2.444 178.638 176.117 0.128 0.000 1.085 161 I CA 1.065 62.425 61.300 0.099 0.000 1.347 161 I CB -0.208 37.744 38.000 -0.080 0.000 1.044 161 I HN 0.144 nan 8.210 nan 0.000 0.408 162 R N -0.231 120.306 120.500 0.062 0.000 2.096 162 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 162 R C 2.232 178.542 176.300 0.017 0.000 1.127 162 R CA 1.299 57.425 56.100 0.044 0.000 0.968 162 R CB -1.236 29.077 30.300 0.023 0.000 0.861 162 R HN 0.549 nan 8.270 nan 0.000 0.440 163 H N 1.281 120.308 119.070 -0.072 0.000 2.290 163 H HA -0.054 4.502 4.556 -0.000 0.000 0.298 163 H C 1.267 176.464 175.328 -0.218 0.000 1.087 163 H CA 1.628 57.599 56.048 -0.129 0.000 1.291 163 H CB 0.245 29.919 29.762 -0.147 0.000 1.369 163 H HN 0.127 nan 8.280 nan 0.000 0.492 164 N N -0.226 118.383 118.700 -0.152 0.000 2.376 164 N HA -0.062 4.678 4.740 -0.000 0.000 0.177 164 N C -0.145 174.865 175.510 -0.834 0.000 1.024 164 N CA 0.588 53.295 53.050 -0.572 0.000 0.893 164 N CB 0.279 38.230 38.487 -0.892 0.000 0.980 164 N HN 0.204 nan 8.380 nan 0.000 0.439 165 F N 0.593 120.552 119.950 0.016 0.000 2.564 165 F HA 0.345 4.872 4.527 -0.000 0.000 0.329 165 F C -1.709 174.091 175.800 0.001 0.000 1.458 165 F CA -1.567 56.452 58.000 0.032 0.000 1.117 165 F CB 1.664 40.712 39.000 0.080 0.000 1.383 165 F HN -0.137 nan 8.300 nan 0.000 0.571 166 P HA -0.227 nan 4.420 nan 0.000 0.222 166 P C 1.264 178.598 177.300 0.056 0.000 1.147 166 P CA 1.335 64.453 63.100 0.030 0.000 0.790 166 P CB 0.282 31.965 31.700 -0.027 0.000 0.780 167 Q N -0.022 119.830 119.800 0.086 0.000 2.425 167 Q HA 0.112 4.451 4.340 -0.000 0.000 0.204 167 Q C 0.700 176.753 176.000 0.088 0.000 0.933 167 Q CA 0.170 56.020 55.803 0.079 0.000 0.939 167 Q CB -0.758 28.028 28.738 0.079 0.000 1.044 167 Q HN 0.042 nan 8.270 nan 0.000 0.513 168 A N 2.101 124.993 122.820 0.122 0.000 2.511 168 A HA 0.293 4.613 4.320 -0.000 0.000 0.242 168 A C 1.196 178.808 177.584 0.045 0.000 1.069 168 A CA -0.056 52.029 52.037 0.080 0.000 0.763 168 A CB -0.175 18.872 19.000 0.079 0.000 1.001 168 A HN 0.573 nan 8.150 nan 0.000 0.498 169 I N -0.558 120.030 120.570 0.031 0.000 3.462 169 I HA 0.563 4.733 4.170 -0.000 0.000 0.290 169 I C 0.683 176.809 176.117 0.015 0.000 1.236 169 I CA 0.710 62.023 61.300 0.022 0.000 1.418 169 I CB 0.121 38.133 38.000 0.021 0.000 1.102 169 I HN 0.619 nan 8.210 nan 0.000 0.441 170 A N 0.366 123.194 122.820 0.014 0.000 2.610 170 A HA 0.745 5.065 4.320 -0.000 0.000 0.291 170 A C -1.481 176.106 177.584 0.005 0.000 1.086 170 A CA -0.424 51.619 52.037 0.010 0.000 0.677 170 A CB 1.772 20.785 19.000 0.022 0.000 1.278 170 A HN 0.071 nan 8.150 nan 0.000 0.414 171 V N 0.750 120.663 119.914 -0.003 0.000 2.735 171 V HA 0.900 5.020 4.120 -0.000 0.000 0.310 171 V C -0.790 175.320 176.094 0.027 0.000 1.061 171 V CA 0.119 62.423 62.300 0.007 0.000 0.913 171 V CB 1.819 33.604 31.823 -0.063 0.000 1.005 171 V HN 1.493 nan 8.190 nan 0.000 0.428 172 E N 5.064 125.306 120.200 0.071 0.000 2.269 172 E HA 0.487 4.836 4.350 -0.000 0.000 0.243 172 E C -0.618 176.039 176.600 0.094 0.000 1.114 172 E CA -0.584 55.862 56.400 0.076 0.000 0.896 172 E CB 1.062 30.810 29.700 0.080 0.000 1.811 172 E HN 0.410 nan 8.360 nan 0.000 0.472 173 M N -0.622 119.027 119.600 0.083 0.000 2.289 173 M HA 0.373 4.853 4.480 -0.000 0.000 0.335 173 M C -0.134 176.196 176.300 0.050 0.000 0.961 173 M CA 0.262 55.605 55.300 0.071 0.000 1.018 173 M CB 0.708 33.356 32.600 0.080 0.000 1.678 173 M HN 0.493 nan 8.290 nan 0.000 0.589 174 E N 0.036 120.260 120.200 0.039 0.000 2.555 174 E HA 0.307 4.657 4.350 -0.000 0.000 0.209 174 E C 1.784 178.368 176.600 -0.026 0.000 0.847 174 E CA 0.586 56.994 56.400 0.013 0.000 1.438 174 E CB 0.058 29.767 29.700 0.015 0.000 1.420 174 E HN 0.277 nan 8.360 nan 0.000 0.755 175 A N 0.745 123.550 122.820 -0.025 0.000 1.892 175 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 175 A C 2.183 179.642 177.584 -0.209 0.000 1.188 175 A CA 2.426 54.420 52.037 -0.072 0.000 0.631 175 A CB -1.130 17.869 19.000 -0.002 0.000 0.822 175 A HN 0.258 nan 8.150 nan 0.000 0.447 176 T N 0.049 114.477 114.554 -0.210 0.000 2.857 176 T HA 0.103 4.453 4.350 -0.000 0.000 0.266 176 T C 2.174 176.612 174.700 -0.437 0.000 1.048 176 T CA 1.283 63.133 62.100 -0.417 0.000 1.139 176 T CB -0.377 68.132 68.868 -0.597 0.000 0.874 176 T HN 0.605 nan 8.240 nan 0.000 0.455 177 A N 1.263 124.005 122.820 -0.130 0.000 1.902 177 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 177 A C 2.250 179.717 177.584 -0.195 0.000 1.181 177 A CA 1.081 53.088 52.037 -0.050 0.000 0.623 177 A CB -0.732 18.274 19.000 0.010 0.000 0.818 177 A HN 0.507 nan 8.150 nan 0.000 0.443 178 I N -0.189 120.245 120.570 -0.226 0.000 2.179 178 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 178 I C 2.966 178.825 176.117 -0.430 0.000 1.088 178 I CA 1.059 62.210 61.300 -0.248 0.000 1.357 178 I CB -0.352 37.538 38.000 -0.182 0.000 1.051 178 I HN 0.333 nan 8.210 nan 0.000 0.409 179 A N -0.120 122.243 122.820 -0.761 0.000 1.940 179 A HA -0.318 4.002 4.320 -0.000 0.000 0.219 179 A C 2.222 179.246 177.584 -0.934 0.000 1.176 179 A CA 2.173 53.490 52.037 -1.201 0.000 0.631 179 A CB -1.206 16.935 19.000 -1.432 0.000 0.814 179 A HN 0.605 nan 8.150 nan 0.000 0.446 180 H N -1.068 117.305 119.070 -1.162 0.000 2.326 180 H HA -0.067 4.489 4.556 -0.000 0.000 0.301 180 H C 1.950 177.089 175.328 -0.315 0.000 1.081 180 H CA 1.437 56.855 56.048 -1.049 0.000 1.334 180 H CB 0.092 29.468 29.762 -0.643 0.000 1.385 180 H HN 0.195 nan 8.280 nan 0.000 0.504 181 V N 0.086 119.983 119.914 -0.028 0.000 2.295 181 V HA -0.330 3.790 4.120 -0.000 0.000 0.246 181 V C 2.802 179.034 176.094 0.230 0.000 1.049 181 V CA 1.633 64.003 62.300 0.116 0.000 1.024 181 V CB -0.617 31.238 31.823 0.055 0.000 0.648 181 V HN 0.695 nan 8.190 nan 0.000 0.447 182 C N -0.408 118.944 119.300 0.085 0.000 2.401 182 C HA -0.238 4.221 4.460 -0.000 0.000 0.276 182 C C 2.736 177.846 174.990 0.201 0.000 1.233 182 C CA 1.650 60.755 59.018 0.145 0.000 1.753 182 C CB -1.310 26.480 27.740 0.084 0.000 2.029 182 C HN 0.789 nan 8.230 nan 0.000 0.478 183 H N 1.431 120.544 119.070 0.072 0.000 2.319 183 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 183 H C 1.868 177.255 175.328 0.098 0.000 1.092 183 H CA 2.241 58.373 56.048 0.141 0.000 1.302 183 H CB -0.240 29.661 29.762 0.231 0.000 1.373 183 H HN 0.385 nan 8.280 nan 0.000 0.497 184 N N -0.621 118.148 118.700 0.115 0.000 2.396 184 N HA -0.077 4.663 4.740 -0.000 0.000 0.180 184 N C 0.465 175.768 175.510 -0.346 0.000 1.028 184 N CA 0.857 53.844 53.050 -0.106 0.000 0.893 184 N CB -0.047 38.387 38.487 -0.089 0.000 0.967 184 N HN 0.370 nan 8.380 nan 0.000 0.440 185 F N -0.187 119.767 119.950 0.007 0.000 2.664 185 F HA 0.252 4.779 4.527 -0.000 0.000 0.303 185 F C 0.641 176.434 175.800 -0.012 0.000 1.092 185 F CA -0.499 57.499 58.000 -0.004 0.000 1.305 185 F CB -0.299 38.703 39.000 0.004 0.000 1.054 185 F HN -0.121 nan 8.300 nan 0.000 0.565 186 N N 1.039 119.791 118.700 0.087 0.000 2.725 186 N HA -0.188 4.552 4.740 -0.000 0.000 0.251 186 N C -1.315 174.257 175.510 0.104 0.000 1.031 186 N CA 0.263 53.346 53.050 0.054 0.000 0.720 186 N CB -1.164 37.332 38.487 0.016 0.000 0.930 186 N HN 0.006 nan 8.380 nan 0.000 0.543 187 V N 1.254 121.256 119.914 0.147 0.000 2.417 187 V HA 0.502 4.622 4.120 -0.000 0.000 0.291 187 V C -1.817 174.379 176.094 0.170 0.000 1.024 187 V CA -1.449 60.931 62.300 0.133 0.000 0.861 187 V CB 1.795 33.689 31.823 0.118 0.000 0.985 187 V HN 0.130 nan 8.190 nan 0.000 0.436 188 P HA 0.298 nan 4.420 nan 0.000 0.269 188 P C -0.959 176.450 177.300 0.181 0.000 1.209 188 P CA 0.096 63.270 63.100 0.122 0.000 0.776 188 P CB 0.305 32.030 31.700 0.042 0.000 0.876 189 F N 1.511 121.484 119.950 0.038 0.000 2.626 189 F HA 0.829 5.355 4.527 -0.000 0.000 0.311 189 F C -1.826 173.990 175.800 0.026 0.000 1.088 189 F CA -1.351 56.665 58.000 0.027 0.000 0.949 189 F CB 1.124 40.137 39.000 0.022 0.000 1.322 189 F HN 0.222 nan 8.300 nan 0.000 0.461 190 V N 2.216 122.099 119.914 -0.051 0.000 3.087 190 V HA 0.720 4.840 4.120 -0.000 0.000 0.306 190 V C -1.697 174.499 176.094 0.170 0.000 1.187 190 V CA -0.786 61.440 62.300 -0.124 0.000 0.999 190 V CB 2.493 34.244 31.823 -0.119 0.000 1.049 190 V HN 0.876 nan 8.190 nan 0.000 0.431 191 V N 5.648 125.659 119.914 0.162 0.000 2.398 191 V HA 0.560 4.680 4.120 -0.000 0.000 0.286 191 V C -0.453 175.688 176.094 0.079 0.000 1.026 191 V CA -0.427 61.964 62.300 0.152 0.000 0.868 191 V CB 1.637 33.563 31.823 0.172 0.000 0.982 191 V HN 0.609 nan 8.190 nan 0.000 0.443 192 V N 6.491 126.445 119.914 0.066 0.000 2.340 192 V HA 0.529 4.649 4.120 -0.000 0.000 0.277 192 V C 0.029 176.152 176.094 0.049 0.000 1.017 192 V CA -0.559 61.768 62.300 0.046 0.000 0.820 192 V CB 1.158 33.001 31.823 0.033 0.000 1.028 192 V HN 0.859 nan 8.190 nan 0.000 0.436 193 R N 2.174 122.703 120.500 0.049 0.000 2.919 193 R HA 0.949 5.289 4.340 -0.000 0.000 0.260 193 R C -0.596 175.730 176.300 0.042 0.000 1.067 193 R CA -0.609 55.523 56.100 0.053 0.000 1.003 193 R CB 2.360 32.699 30.300 0.066 0.000 1.192 193 R HN 0.705 nan 8.270 nan 0.000 0.488 194 A N 1.250 124.097 122.820 0.045 0.000 2.401 194 A HA 0.535 4.855 4.320 -0.000 0.000 0.310 194 A C -0.893 176.715 177.584 0.040 0.000 1.075 194 A CA -0.733 51.322 52.037 0.031 0.000 0.746 194 A CB 1.004 20.016 19.000 0.021 0.000 1.277 194 A HN 0.424 nan 8.150 nan 0.000 0.425 195 I N 2.660 123.242 120.570 0.021 0.000 2.452 195 I HA 0.109 4.279 4.170 -0.000 0.000 0.287 195 I C 1.458 177.594 176.117 0.032 0.000 1.079 195 I CA 0.484 61.800 61.300 0.027 0.000 1.387 195 I CB 0.530 38.527 38.000 -0.004 0.000 1.404 195 I HN 0.790 nan 8.210 nan 0.000 0.522 196 S N 4.150 119.911 115.700 0.102 0.000 2.497 196 S HA 0.158 4.628 4.470 -0.000 0.000 0.218 196 S C 0.268 175.002 174.600 0.224 0.000 1.023 196 S CA -0.255 58.033 58.200 0.146 0.000 0.913 196 S CB 0.251 63.542 63.200 0.151 0.000 0.800 196 S HN 0.760 nan 8.310 nan 0.000 0.505 197 D N -0.126 120.390 120.400 0.192 0.000 2.725 197 D HA 0.154 4.794 4.640 -0.000 0.000 0.292 197 D C -0.338 176.018 176.300 0.094 0.000 1.288 197 D CA -0.339 53.774 54.000 0.189 0.000 0.784 197 D CB 1.553 42.539 40.800 0.309 0.000 1.308 197 D HN 0.295 nan 8.370 nan 0.000 0.429 198 V N -3.625 116.332 119.914 0.072 0.000 3.006 198 V HA 0.612 4.732 4.120 -0.000 0.000 0.357 198 V C 1.158 177.253 176.094 0.002 0.000 1.377 198 V CA 0.647 62.963 62.300 0.026 0.000 1.198 198 V CB -0.470 31.366 31.823 0.021 0.000 1.216 198 V HN 1.308 nan 8.190 nan 0.000 0.520 199 A N 0.721 123.526 122.820 -0.025 0.000 2.861 199 A HA -0.236 4.084 4.320 -0.000 0.000 0.261 199 A C 0.521 178.074 177.584 -0.052 0.000 1.351 199 A CA 1.642 53.615 52.037 -0.107 0.000 0.904 199 A CB -2.484 16.439 19.000 -0.130 0.000 1.076 199 A HN 1.122 nan 8.150 nan 0.000 0.729 200 D N -1.646 118.760 120.400 0.010 0.000 2.567 200 D HA 0.382 5.022 4.640 -0.000 0.000 0.275 200 D C 1.057 177.395 176.300 0.063 0.000 1.195 200 D CA 0.156 54.173 54.000 0.030 0.000 1.087 200 D CB -0.236 40.586 40.800 0.037 0.000 1.165 200 D HN 0.280 nan 8.370 nan 0.000 0.609 201 Q N -1.376 118.463 119.800 0.065 0.000 2.437 201 Q HA -0.069 4.271 4.340 -0.000 0.000 0.210 201 Q C 1.028 177.097 176.000 0.114 0.000 0.972 201 Q CA 0.780 56.631 55.803 0.081 0.000 0.903 201 Q CB 0.086 28.859 28.738 0.058 0.000 0.967 201 Q HN 0.387 nan 8.270 nan 0.000 0.486 202 Q N -0.646 119.227 119.800 0.123 0.000 2.320 202 Q HA 0.092 4.432 4.340 -0.000 0.000 0.201 202 Q C 1.561 177.692 176.000 0.218 0.000 0.910 202 Q CA 0.124 56.020 55.803 0.154 0.000 0.946 202 Q CB 0.556 29.371 28.738 0.130 0.000 1.062 202 Q HN 0.158 nan 8.270 nan 0.000 0.503 203 S N 0.159 116.009 115.700 0.249 0.000 2.383 203 S HA -0.220 4.249 4.470 -0.000 0.000 0.229 203 S C 1.789 176.699 174.600 0.516 0.000 1.030 203 S CA 1.661 60.068 58.200 0.345 0.000 1.002 203 S CB -0.035 63.320 63.200 0.259 0.000 0.829 203 S HN 0.641 nan 8.310 nan 0.000 0.467 204 H N 0.701 119.983 119.070 0.352 0.000 2.299 204 H HA 0.032 4.588 4.556 -0.000 0.000 0.302 204 H C 2.328 177.763 175.328 0.179 0.000 1.078 204 H CA 2.271 58.431 56.048 0.186 0.000 1.323 204 H CB -0.698 29.106 29.762 0.071 0.000 1.381 204 H HN 0.300 nan 8.280 nan 0.000 0.498 205 L N -0.312 121.052 121.223 0.233 0.000 1.989 205 L HA -0.158 4.182 4.340 -0.000 0.000 0.211 205 L C 2.753 179.677 176.870 0.090 0.000 1.071 205 L CA 2.769 57.686 54.840 0.129 0.000 0.749 205 L CB -1.973 40.178 42.059 0.154 0.000 0.890 205 L HN 0.572 nan 8.230 nan 0.000 0.431 206 S N -1.667 114.153 115.700 0.201 0.000 2.365 206 S HA -0.260 4.210 4.470 -0.000 0.000 0.225 206 S C 2.154 176.923 174.600 0.280 0.000 1.039 206 S CA 1.883 60.264 58.200 0.302 0.000 1.033 206 S CB -0.647 62.768 63.200 0.359 0.000 0.887 206 S HN 0.780 nan 8.310 nan 0.000 0.447 207 F N 2.302 122.341 119.950 0.149 0.000 2.095 207 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 207 F C 2.074 177.856 175.800 -0.030 0.000 1.104 207 F CA 2.201 60.267 58.000 0.109 0.000 1.232 207 F CB -0.564 38.520 39.000 0.141 0.000 0.987 207 F HN 0.218 nan 8.300 nan 0.000 0.475 208 D N 0.343 120.743 120.400 -0.000 0.000 2.123 208 D HA -0.190 4.449 4.640 -0.000 0.000 0.196 208 D C 2.157 178.319 176.300 -0.230 0.000 0.992 208 D CA 1.772 55.689 54.000 -0.139 0.000 0.833 208 D CB -0.405 40.298 40.800 -0.162 0.000 0.954 208 D HN 0.513 nan 8.370 nan 0.000 0.455 209 E N -1.056 118.975 120.200 -0.282 0.000 2.107 209 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 209 E C 1.023 177.226 176.600 -0.662 0.000 0.982 209 E CA 0.642 56.710 56.400 -0.553 0.000 0.809 209 E CB 0.058 29.265 29.700 -0.823 0.000 0.756 209 E HN 0.283 nan 8.360 nan 0.000 0.459 210 F N -0.618 119.254 119.950 -0.130 0.000 2.688 210 F HA 0.154 4.681 4.527 -0.000 0.000 0.310 210 F C 1.273 176.944 175.800 -0.215 0.000 1.098 210 F CA -0.379 57.545 58.000 -0.128 0.000 1.228 210 F CB 0.256 39.219 39.000 -0.062 0.000 1.042 210 F HN -0.038 nan 8.300 nan 0.000 0.557 211 L N 1.315 122.371 121.223 -0.279 0.000 2.079 211 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 211 L C 2.341 179.103 176.870 -0.179 0.000 1.081 211 L CA 2.159 56.747 54.840 -0.420 0.000 0.752 211 L CB -0.889 40.683 42.059 -0.813 0.000 0.896 211 L HN 0.085 nan 8.230 nan 0.000 0.433 212 A N -0.938 121.806 122.820 -0.127 0.000 1.883 212 A HA -0.162 4.157 4.320 -0.000 0.000 0.217 212 A C 2.266 179.840 177.584 -0.016 0.000 1.186 212 A CA 2.178 54.177 52.037 -0.063 0.000 0.624 212 A CB -1.201 17.765 19.000 -0.057 0.000 0.822 212 A HN 0.317 nan 8.150 nan 0.000 0.444 213 V N -0.166 119.765 119.914 0.029 0.000 2.343 213 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 213 V C 3.047 179.155 176.094 0.024 0.000 1.051 213 V CA 1.963 64.295 62.300 0.052 0.000 1.036 213 V CB -1.245 30.653 31.823 0.125 0.000 0.654 213 V HN 0.630 nan 8.190 nan 0.000 0.451 214 A N -0.009 122.821 122.820 0.017 0.000 1.902 214 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 214 A C 2.424 180.014 177.584 0.010 0.000 1.181 214 A CA 2.023 54.066 52.037 0.010 0.000 0.623 214 A CB -0.772 18.235 19.000 0.011 0.000 0.818 214 A HN 0.567 nan 8.150 nan 0.000 0.443 215 A N -0.109 122.709 122.820 -0.004 0.000 1.933 215 A HA -0.160 4.159 4.320 -0.000 0.000 0.218 215 A C 2.118 179.706 177.584 0.007 0.000 1.175 215 A CA 2.048 54.088 52.037 0.004 0.000 0.628 215 A CB -0.419 18.576 19.000 -0.009 0.000 0.814 215 A HN 0.609 nan 8.150 nan 0.000 0.444 216 K N -0.978 119.424 120.400 0.003 0.000 2.001 216 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 216 K C 2.200 178.805 176.600 0.008 0.000 1.048 216 K CA 1.405 57.695 56.287 0.004 0.000 0.932 216 K CB -0.220 32.282 32.500 0.004 0.000 0.715 216 K HN 0.333 nan 8.250 nan 0.000 0.437 217 Q N 0.763 120.568 119.800 0.009 0.000 2.030 217 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 217 Q C 2.361 178.369 176.000 0.013 0.000 0.986 217 Q CA 2.189 57.997 55.803 0.008 0.000 0.843 217 Q CB -0.610 28.131 28.738 0.004 0.000 0.904 217 Q HN 0.546 nan 8.270 nan 0.000 0.420 218 S N 0.085 115.796 115.700 0.018 0.000 2.368 218 S HA -0.107 4.363 4.470 -0.000 0.000 0.225 218 S C 2.246 176.861 174.600 0.024 0.000 1.030 218 S CA 1.485 59.700 58.200 0.025 0.000 0.999 218 S CB -0.385 62.836 63.200 0.034 0.000 0.844 218 S HN 0.184 nan 8.310 nan 0.000 0.459 219 S N 2.246 117.958 115.700 0.021 0.000 2.368 219 S HA 0.108 4.578 4.470 -0.000 0.000 0.225 219 S C 1.844 176.454 174.600 0.016 0.000 1.030 219 S CA 1.357 59.568 58.200 0.019 0.000 0.999 219 S CB -0.626 62.583 63.200 0.013 0.000 0.844 219 S HN 0.449 nan 8.310 nan 0.000 0.459 220 L N 0.731 121.961 121.223 0.013 0.000 2.046 220 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 220 L C 2.689 179.568 176.870 0.013 0.000 1.077 220 L CA 0.933 55.780 54.840 0.011 0.000 0.747 220 L CB -0.470 41.594 42.059 0.008 0.000 0.896 220 L HN 0.313 nan 8.230 nan 0.000 0.432 221 M N -0.578 119.030 119.600 0.014 0.000 2.080 221 M HA -0.181 4.299 4.480 -0.000 0.000 0.260 221 M C 2.372 178.683 176.300 0.018 0.000 1.068 221 M CA 1.640 56.949 55.300 0.015 0.000 1.109 221 M CB -0.777 31.833 32.600 0.015 0.000 1.342 221 M HN 0.092 nan 8.290 nan 0.000 0.405 222 V N -0.109 119.818 119.914 0.022 0.000 2.343 222 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 222 V C 2.257 178.366 176.094 0.024 0.000 1.051 222 V CA 1.664 63.979 62.300 0.025 0.000 1.036 222 V CB -0.708 31.133 31.823 0.031 0.000 0.654 222 V HN 0.478 nan 8.190 nan 0.000 0.451 223 E N -0.136 120.078 120.200 0.023 0.000 2.058 223 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 223 E C 2.463 179.079 176.600 0.027 0.000 0.997 223 E CA 1.703 58.118 56.400 0.024 0.000 0.801 223 E CB -0.247 29.465 29.700 0.020 0.000 0.746 223 E HN 0.541 nan 8.360 nan 0.000 0.450 224 S N 0.372 116.085 115.700 0.022 0.000 2.382 224 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 224 S C 1.942 176.556 174.600 0.023 0.000 1.027 224 S CA 0.773 58.986 58.200 0.023 0.000 0.991 224 S CB -0.104 63.106 63.200 0.017 0.000 0.823 224 S HN 0.163 nan 8.310 nan 0.000 0.469 225 L N 1.573 122.808 121.223 0.019 0.000 2.027 225 L HA 0.078 4.418 4.340 -0.000 0.000 0.206 225 L C 2.371 179.249 176.870 0.013 0.000 1.074 225 L CA 1.589 56.437 54.840 0.014 0.000 0.745 225 L CB -0.996 41.070 42.059 0.012 0.000 0.898 225 L HN 0.199 nan 8.230 nan 0.000 0.433 226 V N -0.291 119.634 119.914 0.018 0.000 2.252 226 V HA -0.369 3.751 4.120 -0.000 0.000 0.249 226 V C 2.659 178.765 176.094 0.019 0.000 1.056 226 V CA 2.046 64.354 62.300 0.015 0.000 1.022 226 V CB -0.680 31.157 31.823 0.024 0.000 0.641 226 V HN 0.589 nan 8.190 nan 0.000 0.445 227 Q N 0.557 120.388 119.800 0.052 0.000 2.045 227 Q HA -0.267 4.073 4.340 -0.000 0.000 0.206 227 Q C 2.226 178.273 176.000 0.077 0.000 0.991 227 Q CA 2.425 58.291 55.803 0.105 0.000 0.851 227 Q CB -0.466 28.329 28.738 0.095 0.000 0.911 227 Q HN 0.603 nan 8.270 nan 0.000 0.418 228 K N -0.643 119.782 120.400 0.041 0.000 2.063 228 K HA -0.126 4.193 4.320 -0.000 0.000 0.208 228 K C 2.026 178.625 176.600 -0.002 0.000 1.048 228 K CA 1.368 57.670 56.287 0.026 0.000 0.928 228 K CB -0.198 32.312 32.500 0.016 0.000 0.713 228 K HN 0.285 nan 8.250 nan 0.000 0.442 229 L N -0.059 121.150 121.223 -0.022 0.000 2.093 229 L HA -0.138 4.201 4.340 -0.000 0.000 0.208 229 L C 2.492 179.302 176.870 -0.100 0.000 1.085 229 L CA 1.279 56.092 54.840 -0.046 0.000 0.755 229 L CB -0.358 41.678 42.059 -0.038 0.000 0.904 229 L HN 0.281 nan 8.230 nan 0.000 0.435 230 A N -1.707 121.006 122.820 -0.179 0.000 1.975 230 A HA -0.071 4.248 4.320 -0.000 0.000 0.215 230 A C 1.539 178.780 177.584 -0.571 0.000 1.170 230 A CA 0.857 52.639 52.037 -0.425 0.000 0.656 230 A CB -0.183 18.455 19.000 -0.603 0.000 0.821 230 A HN 0.466 nan 8.150 nan 0.000 0.449 231 H N -1.309 117.763 119.070 0.003 0.000 2.885 231 H HA 0.365 4.921 4.556 -0.000 0.000 0.254 231 H C 1.053 176.382 175.328 0.002 0.000 1.185 231 H CA 0.192 56.242 56.048 0.003 0.000 1.029 231 H CB -0.098 29.666 29.762 0.003 0.000 1.743 231 H HN 0.638 nan 8.280 nan 0.000 0.632 232 G N 0.000 108.836 108.800 0.060 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 45.123 45.100 0.038 0.000 0.502 232 G HN 0.000 nan 8.290 nan 0.000 0.925