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 1hnj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYTKIIGTGS YLPEQVRTNA DLEKMVDTSD EWIVTRTGIR ERHIAAPNET DATA SEQUENCE VSTMGFEAAT RAIEMAGIEK DQIGLIVVAT TSATHAFPSA ACQIQSMLGI DATA SEQUENCE KGCPAFDVAA ACAGFTYALS VADQYVKSGA VKYALVVGSD VLARTCDPTD DATA SEQUENCE RGTIIIFGDG AGAAVLAASE EPGIISTHLH ADGSYGELLT LPNADRVNPE DATA SEQUENCE NSIHLTMAGN EVFKVAVTEL AHIVDETLAA NNLDRSQLDW LVPHQANLRI DATA SEQUENCE ISATAKKLGM SMDNVVVTLD RHGNTSAASV PCALDEAVRD GRIKPGQLVL DATA SEQUENCE LEAFGGGFTW GSALVRF 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 0.000 176.070 176.300 -0.383 0.000 1.140 1 M CA 0.000 55.169 55.300 -0.219 0.000 0.988 1 M CB 0.000 32.540 32.600 -0.100 0.000 1.302 2 Y N -0.716 119.566 120.300 -0.030 0.000 2.587 2 Y HA 0.719 5.268 4.550 -0.002 0.000 0.337 2 Y C 0.516 176.397 175.900 -0.032 0.000 1.065 2 Y CA -0.501 57.579 58.100 -0.033 0.000 1.126 2 Y CB 1.837 40.278 38.460 -0.032 0.000 1.279 2 Y HN 0.486 nan 8.280 nan 0.000 0.489 3 T N 2.154 116.793 114.554 0.143 0.000 2.797 3 T HA 0.455 4.804 4.350 -0.002 0.000 0.279 3 T C -0.744 173.977 174.700 0.034 0.000 0.991 3 T CA -1.049 61.090 62.100 0.066 0.000 0.979 3 T CB 0.683 69.572 68.868 0.035 0.000 0.943 3 T HN 0.328 nan 8.240 nan 0.000 0.444 4 K N 2.193 122.607 120.400 0.024 0.000 2.259 4 K HA 0.544 4.863 4.320 -0.002 0.000 0.249 4 K C -0.522 176.078 176.600 0.000 0.000 0.942 4 K CA -0.815 55.455 56.287 -0.029 0.000 0.816 4 K CB 2.116 34.608 32.500 -0.014 0.000 1.155 4 K HN 0.513 nan 8.250 nan 0.000 0.428 5 I N 4.988 125.528 120.570 -0.050 0.000 2.308 5 I HA 0.070 4.239 4.170 -0.002 0.000 0.293 5 I C 1.218 177.406 176.117 0.119 0.000 1.078 5 I CA 0.090 61.428 61.300 0.062 0.000 1.292 5 I CB 0.263 38.334 38.000 0.120 0.000 1.423 5 I HN 0.627 nan 8.210 nan 0.000 0.493 6 I N 2.451 123.088 120.570 0.112 0.000 3.968 6 I HA 0.495 4.663 4.170 -0.002 0.000 0.328 6 I C 0.715 176.882 176.117 0.082 0.000 1.290 6 I CA -0.098 61.263 61.300 0.102 0.000 1.163 6 I CB 0.362 38.417 38.000 0.090 0.000 1.024 6 I HN 0.469 nan 8.210 nan 0.000 0.413 7 G N 0.943 109.794 108.800 0.085 0.000 2.759 7 G HA2 0.579 4.538 3.960 -0.002 0.000 0.297 7 G HA3 0.579 4.538 3.960 -0.002 0.000 0.297 7 G C -0.986 173.953 174.900 0.065 0.000 1.434 7 G CA -0.134 44.996 45.100 0.051 0.000 0.980 7 G HN 0.188 nan 8.290 nan 0.000 0.531 8 T N -1.551 113.024 114.554 0.035 0.000 2.906 8 T HA 0.903 5.251 4.350 -0.002 0.000 0.295 8 T C 0.013 174.705 174.700 -0.014 0.000 1.061 8 T CA -0.383 61.730 62.100 0.022 0.000 1.000 8 T CB 2.340 71.213 68.868 0.007 0.000 1.103 8 T HN 1.709 nan 8.240 nan 0.000 0.486 9 G N -0.334 108.451 108.800 -0.025 0.000 2.704 9 G HA2 0.634 4.593 3.960 -0.002 0.000 0.293 9 G HA3 0.634 4.593 3.960 -0.002 0.000 0.293 9 G C -1.526 173.348 174.900 -0.044 0.000 1.421 9 G CA -0.720 44.357 45.100 -0.038 0.000 0.870 9 G HN 0.969 nan 8.290 nan 0.000 0.492 10 S N -0.884 114.791 115.700 -0.041 0.000 2.536 10 S HA 0.714 5.183 4.470 -0.002 0.000 0.271 10 S C -2.149 172.438 174.600 -0.021 0.000 1.134 10 S CA -0.612 57.556 58.200 -0.053 0.000 0.897 10 S CB 1.590 64.736 63.200 -0.089 0.000 1.094 10 S HN 1.135 nan 8.310 nan 0.000 0.473 11 Y N 4.923 125.139 120.300 -0.141 0.000 2.386 11 Y HA 0.676 5.226 4.550 -0.001 0.000 0.334 11 Y C -1.938 173.835 175.900 -0.212 0.000 1.002 11 Y CA -0.918 57.094 58.100 -0.146 0.000 1.068 11 Y CB 1.032 39.435 38.460 -0.094 0.000 1.203 11 Y HN 0.566 nan 8.280 nan 0.000 0.443 12 L N 8.415 128.971 121.223 -1.112 0.000 2.356 12 L HA 0.526 4.865 4.340 -0.002 0.000 0.277 12 L C -2.393 173.857 176.870 -1.033 0.000 0.996 12 L CA -2.116 52.113 54.840 -1.017 0.000 0.822 12 L CB 1.531 42.785 42.059 -1.341 0.000 1.256 12 L HN 0.595 nan 8.230 nan 0.000 0.413 13 P HA 0.066 nan 4.420 nan 0.000 0.269 13 P C 0.717 178.033 177.300 0.027 0.000 1.217 13 P CA -0.179 62.863 63.100 -0.096 0.000 0.783 13 P CB 1.101 32.870 31.700 0.114 0.000 0.898 14 E N 0.407 120.648 120.200 0.068 0.000 2.058 14 E HA -0.191 4.158 4.350 -0.002 0.000 0.194 14 E C 0.819 177.463 176.600 0.074 0.000 0.997 14 E CA 1.149 57.594 56.400 0.075 0.000 0.801 14 E CB -0.280 29.461 29.700 0.068 0.000 0.746 14 E HN 0.573 nan 8.360 nan 0.000 0.450 15 Q N 1.210 121.047 119.800 0.062 0.000 2.311 15 Q HA 0.113 4.452 4.340 -0.002 0.000 0.272 15 Q C -0.985 174.988 176.000 -0.044 0.000 1.012 15 Q CA -0.057 55.757 55.803 0.018 0.000 0.891 15 Q CB 0.743 29.498 28.738 0.029 0.000 1.201 15 Q HN -0.153 nan 8.270 nan 0.000 0.391 16 V N 5.579 125.433 119.914 -0.101 0.000 2.417 16 V HA 0.377 4.496 4.120 -0.002 0.000 0.291 16 V C -0.152 175.881 176.094 -0.103 0.000 1.024 16 V CA -0.608 61.575 62.300 -0.196 0.000 0.861 16 V CB 1.493 33.180 31.823 -0.228 0.000 0.985 16 V HN 0.745 nan 8.190 nan 0.000 0.436 17 R N 3.331 123.779 120.500 -0.086 0.000 2.255 17 R HA 0.559 4.898 4.340 -0.002 0.000 0.326 17 R C 0.215 176.492 176.300 -0.039 0.000 0.986 17 R CA -0.218 55.859 56.100 -0.038 0.000 0.847 17 R CB 1.191 31.487 30.300 -0.007 0.000 1.111 17 R HN 0.905 nan 8.270 nan 0.000 0.452 18 T N 0.709 115.246 114.554 -0.029 0.000 2.897 18 T HA 0.218 4.567 4.350 -0.002 0.000 0.278 18 T C 0.885 175.582 174.700 -0.004 0.000 0.981 18 T CA -0.894 61.193 62.100 -0.021 0.000 0.973 18 T CB 1.102 69.958 68.868 -0.021 0.000 1.092 18 T HN 0.493 nan 8.240 nan 0.000 0.543 19 N N 0.393 119.095 118.700 0.004 0.000 2.244 19 N HA 0.001 4.740 4.740 -0.002 0.000 0.183 19 N C 2.126 177.644 175.510 0.013 0.000 1.016 19 N CA 1.335 54.395 53.050 0.017 0.000 0.866 19 N CB -0.958 37.545 38.487 0.028 0.000 0.980 19 N HN 0.801 nan 8.380 nan 0.000 0.430 20 A N 1.102 123.925 122.820 0.006 0.000 1.933 20 A HA -0.141 4.178 4.320 -0.002 0.000 0.218 20 A C 1.745 179.329 177.584 0.000 0.000 1.175 20 A CA 1.478 53.517 52.037 0.003 0.000 0.628 20 A CB -0.324 18.675 19.000 -0.000 0.000 0.814 20 A HN 0.105 nan 8.150 nan 0.000 0.444 21 D N 0.087 120.486 120.400 -0.001 0.000 2.117 21 D HA -0.103 4.536 4.640 -0.002 0.000 0.197 21 D C 1.887 178.187 176.300 -0.000 0.000 0.987 21 D CA 1.027 55.026 54.000 -0.002 0.000 0.829 21 D CB -0.327 40.471 40.800 -0.004 0.000 0.961 21 D HN 0.452 nan 8.370 nan 0.000 0.460 22 L N 0.867 122.092 121.223 0.003 0.000 2.201 22 L HA -0.121 4.218 4.340 -0.002 0.000 0.212 22 L C 2.196 179.062 176.870 -0.007 0.000 1.105 22 L CA 0.913 55.754 54.840 0.002 0.000 0.775 22 L CB -0.287 41.779 42.059 0.011 0.000 0.913 22 L HN -0.008 nan 8.230 nan 0.000 0.440 23 E N 0.126 120.324 120.200 -0.004 0.000 2.265 23 E HA -0.214 4.135 4.350 -0.002 0.000 0.196 23 E C 1.713 178.304 176.600 -0.014 0.000 0.996 23 E CA 0.880 57.274 56.400 -0.010 0.000 0.832 23 E CB 0.064 29.762 29.700 -0.002 0.000 0.756 23 E HN 0.449 nan 8.360 nan 0.000 0.491 24 K N -0.531 119.863 120.400 -0.010 0.000 2.393 24 K HA 0.146 4.464 4.320 -0.002 0.000 0.193 24 K C 1.629 178.221 176.600 -0.013 0.000 1.026 24 K CA 0.187 56.467 56.287 -0.011 0.000 1.064 24 K CB 0.346 32.842 32.500 -0.007 0.000 0.833 24 K HN 0.110 nan 8.250 nan 0.000 0.521 25 M N 0.160 119.751 119.600 -0.015 0.000 2.552 25 M HA 0.024 4.502 4.480 -0.002 0.000 0.264 25 M C 0.657 176.941 176.300 -0.028 0.000 1.159 25 M CA 0.405 55.695 55.300 -0.017 0.000 1.176 25 M CB 0.791 33.384 32.600 -0.012 0.000 1.327 25 M HN -0.098 nan 8.290 nan 0.000 0.481 26 V N -3.920 115.973 119.914 -0.036 0.000 3.182 26 V HA 0.478 4.596 4.120 -0.002 0.000 0.308 26 V C -1.372 174.682 176.094 -0.067 0.000 1.240 26 V CA -1.239 61.029 62.300 -0.054 0.000 1.063 26 V CB 1.658 33.441 31.823 -0.066 0.000 1.076 26 V HN -0.003 nan 8.190 nan 0.000 0.446 27 D N 1.615 121.963 120.400 -0.087 0.000 2.455 27 D HA 0.530 5.168 4.640 -0.002 0.000 0.234 27 D C -0.138 176.073 176.300 -0.149 0.000 1.224 27 D CA 0.882 54.823 54.000 -0.098 0.000 0.999 27 D CB -0.161 40.580 40.800 -0.097 0.000 1.072 27 D HN 0.981 nan 8.370 nan 0.000 0.514 28 T N 0.592 115.075 114.554 -0.118 0.000 2.754 28 T HA 0.678 5.027 4.350 -0.002 0.000 0.296 28 T C -1.410 173.263 174.700 -0.044 0.000 1.205 28 T CA -0.549 61.466 62.100 -0.142 0.000 1.009 28 T CB 1.086 69.870 68.868 -0.140 0.000 1.368 28 T HN 0.236 nan 8.240 nan 0.000 0.509 29 S N 0.468 116.182 115.700 0.023 0.000 2.564 29 S HA 0.427 4.896 4.470 -0.002 0.000 0.274 29 S C 0.425 175.096 174.600 0.119 0.000 1.124 29 S CA -0.448 57.794 58.200 0.069 0.000 0.869 29 S CB 1.725 64.973 63.200 0.079 0.000 1.105 29 S HN 0.754 nan 8.310 nan 0.000 0.472 30 D N 0.908 121.355 120.400 0.079 0.000 2.123 30 D HA -0.194 4.445 4.640 -0.002 0.000 0.196 30 D C 1.580 177.931 176.300 0.085 0.000 0.992 30 D CA 1.723 55.766 54.000 0.071 0.000 0.833 30 D CB 0.031 40.855 40.800 0.038 0.000 0.954 30 D HN 0.634 nan 8.370 nan 0.000 0.455 31 E N -0.588 119.664 120.200 0.087 0.000 2.058 31 E HA -0.188 4.161 4.350 -0.002 0.000 0.194 31 E C 2.055 178.708 176.600 0.089 0.000 0.997 31 E CA 0.977 57.419 56.400 0.069 0.000 0.801 31 E CB -0.649 29.091 29.700 0.066 0.000 0.746 31 E HN 0.526 nan 8.360 nan 0.000 0.450 32 W N 1.188 122.477 121.300 -0.018 0.000 2.355 32 W HA -0.158 4.500 4.660 -0.002 0.000 0.309 32 W C 2.234 178.740 176.519 -0.022 0.000 1.206 32 W CA 1.847 59.180 57.345 -0.020 0.000 1.284 32 W CB -0.316 29.133 29.460 -0.018 0.000 1.145 32 W HN 0.020 nan 8.180 nan 0.000 0.502 33 I N -0.400 120.400 120.570 0.383 0.000 2.179 33 I HA -0.344 3.825 4.170 -0.002 0.000 0.242 33 I C 2.129 178.258 176.117 0.020 0.000 1.088 33 I CA 1.480 62.935 61.300 0.259 0.000 1.357 33 I CB -1.171 36.954 38.000 0.207 0.000 1.051 33 I HN -0.167 nan 8.210 nan 0.000 0.409 34 V N 0.986 120.902 119.914 0.004 0.000 2.295 34 V HA -0.274 3.845 4.120 -0.002 0.000 0.246 34 V C 2.754 178.785 176.094 -0.105 0.000 1.049 34 V CA 2.535 64.809 62.300 -0.042 0.000 1.024 34 V CB -1.282 30.526 31.823 -0.025 0.000 0.648 34 V HN 0.649 nan 8.190 nan 0.000 0.447 35 T N -1.321 113.143 114.554 -0.150 0.000 2.821 35 T HA -0.187 4.162 4.350 -0.002 0.000 0.267 35 T C 1.963 176.486 174.700 -0.295 0.000 1.046 35 T CA 0.956 62.934 62.100 -0.203 0.000 1.139 35 T CB -0.268 68.471 68.868 -0.216 0.000 0.871 35 T HN 0.291 nan 8.240 nan 0.000 0.454 36 R N 1.181 121.397 120.500 -0.473 0.000 2.200 36 R HA 0.127 4.466 4.340 -0.002 0.000 0.208 36 R C 2.472 178.597 176.300 -0.290 0.000 1.033 36 R CA 1.593 57.354 56.100 -0.564 0.000 1.000 36 R CB -0.555 28.989 30.300 -1.261 0.000 0.906 36 R HN 0.781 nan 8.270 nan 0.000 0.462 37 T N -5.827 108.618 114.554 -0.182 0.000 2.992 37 T HA 0.224 4.573 4.350 -0.002 0.000 0.255 37 T C 1.294 175.954 174.700 -0.067 0.000 0.938 37 T CA 0.664 62.714 62.100 -0.084 0.000 0.895 37 T CB 0.884 69.730 68.868 -0.037 0.000 1.221 37 T HN 0.252 nan 8.240 nan 0.000 0.512 38 G N 1.881 110.637 108.800 -0.072 0.000 2.179 38 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.260 38 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.260 38 G C -0.011 174.862 174.900 -0.046 0.000 0.977 38 G CA 0.182 45.246 45.100 -0.059 0.000 0.641 38 G HN 0.705 nan 8.290 nan 0.000 0.533 39 I N 0.046 120.595 120.570 -0.035 0.000 2.365 39 I HA 0.431 4.600 4.170 -0.002 0.000 0.291 39 I C 1.499 177.610 176.117 -0.010 0.000 1.004 39 I CA -0.581 60.705 61.300 -0.023 0.000 1.311 39 I CB 1.305 39.294 38.000 -0.018 0.000 1.401 39 I HN 0.050 nan 8.210 nan 0.000 0.491 40 R N 3.235 123.728 120.500 -0.012 0.000 2.310 40 R HA 0.288 4.627 4.340 -0.002 0.000 0.199 40 R C -0.167 176.125 176.300 -0.013 0.000 0.891 40 R CA 0.144 56.238 56.100 -0.009 0.000 1.060 40 R CB 0.677 30.968 30.300 -0.015 0.000 1.188 40 R HN 0.622 nan 8.270 nan 0.000 0.607 41 E N 0.415 120.606 120.200 -0.015 0.000 2.383 41 E HA 0.430 4.779 4.350 -0.002 0.000 0.275 41 E C -1.306 175.285 176.600 -0.015 0.000 0.918 41 E CA -0.870 55.508 56.400 -0.037 0.000 0.764 41 E CB 2.348 32.008 29.700 -0.067 0.000 1.252 41 E HN -0.092 nan 8.360 nan 0.000 0.449 42 R N 0.313 120.786 120.500 -0.045 0.000 2.739 42 R HA 0.519 4.858 4.340 -0.002 0.000 0.271 42 R C -1.373 174.881 176.300 -0.076 0.000 1.010 42 R CA -0.975 55.137 56.100 0.021 0.000 0.897 42 R CB 0.670 31.011 30.300 0.068 0.000 1.236 42 R HN 0.431 nan 8.270 nan 0.000 0.466 43 H N 0.469 119.537 119.070 -0.002 0.000 2.472 43 H HA 0.530 5.084 4.556 -0.002 0.000 0.335 43 H C -0.272 175.059 175.328 0.005 0.000 1.136 43 H CA -0.369 55.663 56.048 -0.027 0.000 1.264 43 H CB 1.086 30.788 29.762 -0.099 0.000 1.486 43 H HN 0.209 nan 8.280 nan 0.000 0.517 44 I N 1.705 122.346 120.570 0.118 0.000 2.447 44 I HA 0.318 4.487 4.170 -0.002 0.000 0.287 44 I C 0.272 176.448 176.117 0.098 0.000 1.023 44 I CA -0.890 60.466 61.300 0.093 0.000 1.083 44 I CB 1.094 39.130 38.000 0.060 0.000 1.245 44 I HN 0.673 nan 8.210 nan 0.000 0.434 45 A N 4.917 127.798 122.820 0.103 0.000 2.498 45 A HA 0.586 4.905 4.320 -0.002 0.000 0.239 45 A C 0.721 178.357 177.584 0.087 0.000 1.068 45 A CA -0.034 52.069 52.037 0.110 0.000 0.766 45 A CB 0.235 19.299 19.000 0.107 0.000 1.003 45 A HN 0.909 nan 8.150 nan 0.000 0.497 46 A N 3.631 126.505 122.820 0.090 0.000 2.386 46 A HA 0.507 4.826 4.320 -0.002 0.000 0.246 46 A C -1.147 176.469 177.584 0.054 0.000 1.089 46 A CA -0.866 51.211 52.037 0.067 0.000 0.790 46 A CB -0.456 18.585 19.000 0.070 0.000 1.042 46 A HN 0.620 nan 8.150 nan 0.000 0.497 47 P HA -0.164 nan 4.420 nan 0.000 0.217 47 P C 0.682 177.999 177.300 0.029 0.000 1.148 47 P CA 1.792 64.911 63.100 0.032 0.000 0.828 47 P CB -0.043 31.673 31.700 0.026 0.000 0.783 48 N N -1.288 117.430 118.700 0.030 0.000 2.336 48 N HA -0.015 4.724 4.740 -0.002 0.000 0.189 48 N C 0.122 175.647 175.510 0.025 0.000 1.113 48 N CA 0.228 53.292 53.050 0.024 0.000 0.858 48 N CB -0.481 38.016 38.487 0.018 0.000 0.970 48 N HN 0.186 nan 8.380 nan 0.000 0.471 49 E N -0.048 120.175 120.200 0.038 0.000 2.214 49 E HA 0.418 4.767 4.350 -0.002 0.000 0.274 49 E C -0.243 176.382 176.600 0.042 0.000 0.977 49 E CA -0.610 55.815 56.400 0.040 0.000 0.827 49 E CB 1.467 31.212 29.700 0.075 0.000 1.130 49 E HN 0.387 nan 8.360 nan 0.000 0.394 50 T N -2.630 111.945 114.554 0.036 0.000 2.804 50 T HA 0.213 4.562 4.350 -0.002 0.000 0.290 50 T C 0.926 175.655 174.700 0.049 0.000 1.099 50 T CA -0.775 61.351 62.100 0.042 0.000 1.011 50 T CB 0.849 69.742 68.868 0.041 0.000 1.291 50 T HN 0.116 nan 8.240 nan 0.000 0.523 51 V N 1.248 121.194 119.914 0.054 0.000 2.392 51 V HA -0.166 3.953 4.120 -0.002 0.000 0.249 51 V C 2.855 178.983 176.094 0.058 0.000 1.059 51 V CA 2.675 65.011 62.300 0.060 0.000 1.051 51 V CB -1.053 30.805 31.823 0.058 0.000 0.658 51 V HN 0.991 nan 8.190 nan 0.000 0.455 52 S N -0.120 115.612 115.700 0.052 0.000 2.371 52 S HA -0.167 4.302 4.470 -0.002 0.000 0.224 52 S C 2.176 176.806 174.600 0.051 0.000 1.029 52 S CA 1.697 59.928 58.200 0.051 0.000 0.978 52 S CB -0.410 62.812 63.200 0.037 0.000 0.833 52 S HN 0.873 nan 8.310 nan 0.000 0.466 53 T N 0.971 115.536 114.554 0.018 0.000 2.821 53 T HA 0.016 4.365 4.350 -0.002 0.000 0.267 53 T C 1.786 176.458 174.700 -0.047 0.000 1.046 53 T CA 0.989 63.087 62.100 -0.003 0.000 1.139 53 T CB -0.468 68.373 68.868 -0.046 0.000 0.871 53 T HN 0.249 nan 8.240 nan 0.000 0.454 54 M N 0.990 120.550 119.600 -0.067 0.000 2.175 54 M HA 0.128 4.606 4.480 -0.002 0.000 0.264 54 M C 2.852 179.136 176.300 -0.027 0.000 1.063 54 M CA 1.646 56.874 55.300 -0.119 0.000 1.119 54 M CB -0.779 31.887 32.600 0.110 0.000 1.377 54 M HN 0.524 nan 8.290 nan 0.000 0.415 55 G N 0.011 108.835 108.800 0.041 0.000 2.408 55 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.217 55 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.217 55 G C 1.328 176.258 174.900 0.049 0.000 1.150 55 G CA 0.356 45.489 45.100 0.056 0.000 0.776 55 G HN 0.423 nan 8.290 nan 0.000 0.542 56 F N 1.840 121.750 119.950 -0.066 0.000 2.134 56 F HA -0.025 4.501 4.527 -0.002 0.000 0.299 56 F C 2.540 178.290 175.800 -0.082 0.000 1.097 56 F CA 1.742 59.702 58.000 -0.068 0.000 1.264 56 F CB 0.000 38.952 39.000 -0.081 0.000 1.001 56 F HN 0.086 nan 8.300 nan 0.000 0.479 57 E N 0.871 120.890 120.200 -0.301 0.000 2.077 57 E HA -0.193 4.155 4.350 -0.002 0.000 0.193 57 E C 2.458 178.924 176.600 -0.224 0.000 0.989 57 E CA 1.289 57.460 56.400 -0.381 0.000 0.800 57 E CB -0.976 28.466 29.700 -0.429 0.000 0.746 57 E HN 0.517 nan 8.360 nan 0.000 0.452 58 A N 1.510 124.275 122.820 -0.092 0.000 1.930 58 A HA -0.026 4.293 4.320 -0.002 0.000 0.217 58 A C 2.428 179.959 177.584 -0.088 0.000 1.175 58 A CA 1.868 53.882 52.037 -0.038 0.000 0.627 58 A CB -0.507 18.502 19.000 0.014 0.000 0.815 58 A HN 0.261 nan 8.150 nan 0.000 0.443 59 A N -0.918 121.830 122.820 -0.120 0.000 1.902 59 A HA -0.096 4.223 4.320 -0.002 0.000 0.217 59 A C 2.294 179.773 177.584 -0.175 0.000 1.181 59 A CA 2.293 54.264 52.037 -0.111 0.000 0.623 59 A CB -1.321 17.632 19.000 -0.079 0.000 0.818 59 A HN 0.411 nan 8.150 nan 0.000 0.443 60 T N -0.283 114.072 114.554 -0.331 0.000 2.720 60 T HA -0.165 4.184 4.350 -0.002 0.000 0.268 60 T C 2.049 176.639 174.700 -0.183 0.000 1.037 60 T CA 1.754 63.661 62.100 -0.322 0.000 1.144 60 T CB -0.241 68.309 68.868 -0.530 0.000 0.864 60 T HN 0.538 nan 8.240 nan 0.000 0.444 61 R N 0.766 121.176 120.500 -0.150 0.000 2.092 61 R HA 0.116 4.455 4.340 -0.002 0.000 0.231 61 R C 2.798 179.057 176.300 -0.068 0.000 1.119 61 R CA 1.151 57.197 56.100 -0.090 0.000 0.970 61 R CB -0.367 29.894 30.300 -0.066 0.000 0.864 61 R HN 0.340 nan 8.270 nan 0.000 0.440 62 A N 1.074 123.856 122.820 -0.063 0.000 1.930 62 A HA -0.102 4.217 4.320 -0.002 0.000 0.217 62 A C 2.108 179.664 177.584 -0.047 0.000 1.175 62 A CA 1.065 53.081 52.037 -0.036 0.000 0.627 62 A CB -0.380 18.613 19.000 -0.011 0.000 0.815 62 A HN 0.166 nan 8.150 nan 0.000 0.443 63 I N -0.709 119.819 120.570 -0.071 0.000 2.226 63 I HA -0.240 3.929 4.170 -0.002 0.000 0.245 63 I C 2.505 178.574 176.117 -0.079 0.000 1.100 63 I CA 1.740 62.989 61.300 -0.085 0.000 1.374 63 I CB -0.208 37.737 38.000 -0.091 0.000 1.057 63 I HN 0.452 nan 8.210 nan 0.000 0.413 64 E N 1.160 121.317 120.200 -0.072 0.000 2.051 64 E HA -0.291 4.058 4.350 -0.002 0.000 0.192 64 E C 2.285 178.857 176.600 -0.047 0.000 0.991 64 E CA 1.656 58.021 56.400 -0.058 0.000 0.799 64 E CB -0.202 29.465 29.700 -0.055 0.000 0.748 64 E HN 0.339 nan 8.360 nan 0.000 0.449 65 M N -0.229 119.347 119.600 -0.040 0.000 2.117 65 M HA -0.158 4.321 4.480 -0.002 0.000 0.262 65 M C 2.125 178.411 176.300 -0.023 0.000 1.065 65 M CA 1.966 57.251 55.300 -0.026 0.000 1.114 65 M CB -0.148 32.441 32.600 -0.017 0.000 1.361 65 M HN 0.249 nan 8.290 nan 0.000 0.408 66 A N -0.070 122.728 122.820 -0.036 0.000 2.019 66 A HA 0.066 4.385 4.320 -0.002 0.000 0.219 66 A C 1.765 179.307 177.584 -0.070 0.000 1.164 66 A CA 1.396 53.403 52.037 -0.050 0.000 0.644 66 A CB -1.327 17.619 19.000 -0.090 0.000 0.805 66 A HN 0.902 nan 8.150 nan 0.000 0.449 67 G N -0.804 107.953 108.800 -0.072 0.000 2.160 67 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.251 67 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.251 67 G C 0.220 175.058 174.900 -0.103 0.000 1.008 67 G CA 0.569 45.630 45.100 -0.066 0.000 0.724 67 G HN 1.438 nan 8.290 nan 0.000 0.514 68 I N -4.065 116.401 120.570 -0.173 0.000 3.076 68 I HA 0.898 5.067 4.170 -0.002 0.000 0.313 68 I C -0.128 175.896 176.117 -0.155 0.000 1.053 68 I CA -1.509 59.645 61.300 -0.244 0.000 1.048 68 I CB 1.345 38.996 38.000 -0.581 0.000 1.264 68 I HN -0.160 nan 8.210 nan 0.000 0.498 69 E N 2.099 122.227 120.200 -0.120 0.000 2.249 69 E HA 0.128 4.477 4.350 -0.002 0.000 0.280 69 E C 0.390 176.954 176.600 -0.060 0.000 1.016 69 E CA -0.454 55.910 56.400 -0.061 0.000 0.830 69 E CB 1.769 31.456 29.700 -0.021 0.000 1.081 69 E HN 0.683 nan 8.360 nan 0.000 0.395 70 K N 1.715 122.094 120.400 -0.036 0.000 2.152 70 K HA -0.200 4.119 4.320 -0.002 0.000 0.206 70 K C 0.626 177.229 176.600 0.005 0.000 1.048 70 K CA 1.786 58.061 56.287 -0.019 0.000 0.933 70 K CB -0.020 32.481 32.500 0.003 0.000 0.721 70 K HN 0.278 nan 8.250 nan 0.000 0.447 71 D N 1.027 121.435 120.400 0.013 0.000 2.378 71 D HA -0.132 4.507 4.640 -0.002 0.000 0.227 71 D C 1.265 177.594 176.300 0.047 0.000 1.012 71 D CA 0.715 54.732 54.000 0.028 0.000 0.905 71 D CB -0.011 40.804 40.800 0.025 0.000 0.895 71 D HN 0.471 nan 8.370 nan 0.000 0.532 72 Q N -0.229 119.605 119.800 0.057 0.000 2.425 72 Q HA 0.213 4.551 4.340 -0.002 0.000 0.204 72 Q C 0.485 176.604 176.000 0.198 0.000 0.933 72 Q CA -0.131 55.756 55.803 0.141 0.000 0.939 72 Q CB 0.662 29.505 28.738 0.175 0.000 1.044 72 Q HN 0.389 nan 8.270 nan 0.000 0.513 73 I N 0.694 121.329 120.570 0.109 0.000 2.618 73 I HA -0.030 4.138 4.170 -0.002 0.000 0.284 73 I C 1.162 177.331 176.117 0.086 0.000 1.146 73 I CA 0.259 61.626 61.300 0.111 0.000 1.425 73 I CB 0.987 39.017 38.000 0.050 0.000 1.383 73 I HN 0.118 nan 8.210 nan 0.000 0.562 74 G N 6.723 115.574 108.800 0.085 0.000 3.192 74 G HA2 0.387 4.346 3.960 -0.002 0.000 0.239 74 G HA3 0.387 4.346 3.960 -0.002 0.000 0.239 74 G C -0.326 174.569 174.900 -0.009 0.000 1.084 74 G CA 0.141 45.262 45.100 0.034 0.000 0.784 74 G HN 0.396 nan 8.290 nan 0.000 0.540 75 L N 0.187 121.403 121.223 -0.012 0.000 2.643 75 L HA 0.587 4.926 4.340 -0.002 0.000 0.257 75 L C -1.988 174.846 176.870 -0.060 0.000 0.922 75 L CA -0.739 54.063 54.840 -0.063 0.000 0.909 75 L CB 1.801 43.785 42.059 -0.124 0.000 1.424 75 L HN -0.027 nan 8.230 nan 0.000 0.422 76 I N 5.253 125.769 120.570 -0.090 0.000 2.447 76 I HA 0.606 4.774 4.170 -0.002 0.000 0.287 76 I C -1.009 174.949 176.117 -0.265 0.000 1.023 76 I CA -0.902 60.332 61.300 -0.110 0.000 1.083 76 I CB 2.032 40.001 38.000 -0.052 0.000 1.245 76 I HN 0.296 nan 8.210 nan 0.000 0.434 77 V N 7.020 126.751 119.914 -0.305 0.000 2.444 77 V HA 0.429 4.547 4.120 -0.002 0.000 0.294 77 V C -0.206 175.737 176.094 -0.252 0.000 1.022 77 V CA -0.724 61.269 62.300 -0.511 0.000 0.850 77 V CB 2.124 33.618 31.823 -0.548 0.000 0.992 77 V HN 0.382 nan 8.190 nan 0.000 0.426 78 V N 4.007 123.796 119.914 -0.208 0.000 2.357 78 V HA 0.688 4.807 4.120 -0.002 0.000 0.284 78 V C 0.514 176.597 176.094 -0.019 0.000 1.018 78 V CA -0.568 61.699 62.300 -0.055 0.000 0.841 78 V CB 1.710 33.528 31.823 -0.007 0.000 0.991 78 V HN 0.985 nan 8.190 nan 0.000 0.437 79 A N 3.860 126.704 122.820 0.041 0.000 2.302 79 A HA 0.750 5.068 4.320 -0.002 0.000 0.295 79 A C 0.146 177.780 177.584 0.084 0.000 1.235 79 A CA -0.054 52.025 52.037 0.070 0.000 0.876 79 A CB 0.714 19.788 19.000 0.123 0.000 1.133 79 A HN 0.849 nan 8.150 nan 0.000 0.533 80 T N 0.371 114.961 114.554 0.060 0.000 2.886 80 T HA 0.532 4.881 4.350 -0.002 0.000 0.330 80 T C 0.061 174.784 174.700 0.038 0.000 1.488 80 T CA 0.295 62.429 62.100 0.057 0.000 1.054 80 T CB 1.198 70.101 68.868 0.058 0.000 1.348 80 T HN 1.055 nan 8.240 nan 0.000 0.489 81 T N -0.415 114.157 114.554 0.029 0.000 3.337 81 T HA 0.328 4.677 4.350 -0.002 0.000 0.299 81 T C 0.626 175.329 174.700 0.005 0.000 0.998 81 T CA 0.273 62.381 62.100 0.013 0.000 0.948 81 T CB -0.266 68.603 68.868 0.000 0.000 1.170 81 T HN 0.737 nan 8.240 nan 0.000 0.508 82 S N -0.146 115.563 115.700 0.015 0.000 3.073 82 S HA 0.687 5.156 4.470 -0.002 0.000 0.252 82 S C 0.587 175.194 174.600 0.013 0.000 0.953 82 S CA -0.325 57.879 58.200 0.005 0.000 1.105 82 S CB -0.098 63.104 63.200 0.003 0.000 1.070 82 S HN 0.684 nan 8.310 nan 0.000 0.574 83 A N 1.928 124.761 122.820 0.022 0.000 2.406 83 A HA 0.524 4.843 4.320 -0.002 0.000 0.243 83 A C 1.684 179.270 177.584 0.004 0.000 1.082 83 A CA 0.339 52.397 52.037 0.034 0.000 0.786 83 A CB -0.042 18.992 19.000 0.057 0.000 1.029 83 A HN 0.739 nan 8.150 nan 0.000 0.495 84 T N -1.004 113.564 114.554 0.022 0.000 2.904 84 T HA 0.020 4.369 4.350 -0.002 0.000 0.267 84 T C 0.511 175.023 174.700 -0.314 0.000 1.059 84 T CA 1.655 63.703 62.100 -0.088 0.000 1.137 84 T CB -0.411 68.462 68.868 0.009 0.000 0.879 84 T HN 0.712 nan 8.240 nan 0.000 0.467 85 H N -1.029 118.019 119.070 -0.037 0.000 2.637 85 H HA 0.763 5.318 4.556 -0.002 0.000 0.363 85 H C 0.957 176.248 175.328 -0.061 0.000 1.131 85 H CA -0.255 55.748 56.048 -0.075 0.000 1.183 85 H CB 1.794 31.514 29.762 -0.070 0.000 1.637 85 H HN 0.092 nan 8.280 nan 0.000 0.531 86 A N 2.848 125.644 122.820 -0.040 0.000 1.898 86 A HA 0.052 4.371 4.320 -0.002 0.000 0.216 86 A C 0.075 177.738 177.584 0.132 0.000 1.181 86 A CA 1.359 53.392 52.037 -0.007 0.000 0.620 86 A CB -0.414 18.523 19.000 -0.104 0.000 0.819 86 A HN 0.549 nan 8.150 nan 0.000 0.442 87 F N -2.800 117.214 119.950 0.107 0.000 2.608 87 F HA 0.660 5.185 4.527 -0.002 0.000 0.309 87 F C -3.054 172.785 175.800 0.066 0.000 1.103 87 F CA -3.074 54.971 58.000 0.075 0.000 0.954 87 F CB 0.663 39.689 39.000 0.044 0.000 1.267 87 F HN -0.163 nan 8.300 nan 0.000 0.444 88 P HA 0.135 nan 4.420 nan 0.000 0.268 88 P C -0.239 177.151 177.300 0.149 0.000 1.205 88 P CA -0.137 63.063 63.100 0.167 0.000 0.771 88 P CB 1.396 33.116 31.700 0.034 0.000 0.858 89 S N 1.284 117.076 115.700 0.154 0.000 2.589 89 S HA 0.249 4.718 4.470 -0.002 0.000 0.265 89 S C 1.585 176.240 174.600 0.092 0.000 1.342 89 S CA -0.071 58.209 58.200 0.133 0.000 1.005 89 S CB 0.435 63.718 63.200 0.138 0.000 0.909 89 S HN 0.578 nan 8.310 nan 0.000 0.555 90 A N 1.958 124.828 122.820 0.084 0.000 1.940 90 A HA 0.070 4.388 4.320 -0.002 0.000 0.219 90 A C 2.412 180.025 177.584 0.049 0.000 1.176 90 A CA 1.945 54.021 52.037 0.065 0.000 0.631 90 A CB -1.699 17.339 19.000 0.063 0.000 0.814 90 A HN 1.377 nan 8.150 nan 0.000 0.446 91 A N -1.110 121.735 122.820 0.041 0.000 1.902 91 A HA -0.180 4.138 4.320 -0.002 0.000 0.217 91 A C 2.306 179.909 177.584 0.031 0.000 1.181 91 A CA 1.698 53.746 52.037 0.020 0.000 0.623 91 A CB -1.251 17.740 19.000 -0.015 0.000 0.818 91 A HN 0.603 nan 8.150 nan 0.000 0.443 92 C N -0.958 118.368 119.300 0.044 0.000 2.440 92 C HA -0.103 4.356 4.460 -0.002 0.000 0.278 92 C C 2.914 177.912 174.990 0.013 0.000 1.295 92 C CA 1.154 60.192 59.018 0.033 0.000 1.738 92 C CB -1.360 26.405 27.740 0.042 0.000 1.987 92 C HN 0.679 nan 8.230 nan 0.000 0.492 93 Q N 0.284 120.090 119.800 0.010 0.000 2.084 93 Q HA -0.104 4.235 4.340 -0.002 0.000 0.202 93 Q C 2.089 178.081 176.000 -0.013 0.000 0.978 93 Q CA 1.394 57.187 55.803 -0.016 0.000 0.844 93 Q CB -0.173 28.556 28.738 -0.014 0.000 0.898 93 Q HN 0.674 nan 8.270 nan 0.000 0.426 94 I N 0.629 121.215 120.570 0.027 0.000 2.286 94 I HA -0.306 3.862 4.170 -0.002 0.000 0.248 94 I C 2.680 178.841 176.117 0.072 0.000 1.115 94 I CA 1.115 62.460 61.300 0.074 0.000 1.392 94 I CB -0.278 37.781 38.000 0.100 0.000 1.065 94 I HN 0.325 nan 8.210 nan 0.000 0.418 95 Q N 0.329 120.155 119.800 0.042 0.000 2.061 95 Q HA -0.270 4.069 4.340 -0.002 0.000 0.204 95 Q C 2.349 178.360 176.000 0.018 0.000 0.984 95 Q CA 2.337 58.161 55.803 0.036 0.000 0.846 95 Q CB -0.094 28.658 28.738 0.023 0.000 0.902 95 Q HN 0.393 nan 8.270 nan 0.000 0.421 96 S N -0.425 115.269 115.700 -0.011 0.000 2.368 96 S HA -0.131 4.337 4.470 -0.002 0.000 0.225 96 S C 1.924 176.476 174.600 -0.080 0.000 1.030 96 S CA 1.378 59.554 58.200 -0.040 0.000 0.999 96 S CB -0.128 63.040 63.200 -0.054 0.000 0.844 96 S HN 0.427 nan 8.310 nan 0.000 0.459 97 M N 0.539 120.059 119.600 -0.133 0.000 2.229 97 M HA 0.018 4.496 4.480 -0.002 0.000 0.264 97 M C 1.797 177.994 176.300 -0.172 0.000 1.063 97 M CA 1.127 56.224 55.300 -0.338 0.000 1.114 97 M CB -0.369 31.815 32.600 -0.694 0.000 1.387 97 M HN 0.288 nan 8.290 nan 0.000 0.420 98 L N -0.305 120.975 121.223 0.094 0.000 2.465 98 L HA 0.064 4.403 4.340 -0.002 0.000 0.224 98 L C 1.259 178.186 176.870 0.094 0.000 1.145 98 L CA 0.357 55.326 54.840 0.216 0.000 0.834 98 L CB -0.690 41.475 42.059 0.177 0.000 0.944 98 L HN 0.610 nan 8.230 nan 0.000 0.451 99 G N 1.546 110.365 108.800 0.031 0.000 2.198 99 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.257 99 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.257 99 G C 0.138 175.050 174.900 0.020 0.000 1.042 99 G CA 0.572 45.680 45.100 0.014 0.000 0.791 99 G HN 0.480 nan 8.290 nan 0.000 0.502 100 I N -3.029 117.555 120.570 0.023 0.000 2.740 100 I HA 0.980 5.149 4.170 -0.002 0.000 0.303 100 I C -0.308 175.818 176.117 0.015 0.000 1.044 100 I CA -1.511 59.802 61.300 0.021 0.000 1.064 100 I CB 2.394 40.411 38.000 0.029 0.000 1.249 100 I HN 0.227 nan 8.210 nan 0.000 0.433 101 K N 2.176 122.584 120.400 0.013 0.000 2.512 101 K HA 0.817 5.136 4.320 -0.002 0.000 0.263 101 K C 0.092 176.698 176.600 0.010 0.000 0.966 101 K CA -0.377 55.915 56.287 0.009 0.000 0.851 101 K CB 2.123 34.625 32.500 0.004 0.000 1.395 101 K HN 1.031 nan 8.250 nan 0.000 0.440 102 G N 0.246 109.051 108.800 0.008 0.000 2.397 102 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.211 102 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.211 102 G C 0.398 175.302 174.900 0.007 0.000 1.077 102 G CA -0.202 44.902 45.100 0.007 0.000 0.649 102 G HN 1.308 nan 8.290 nan 0.000 0.511 103 C N 2.902 122.208 119.300 0.010 0.000 2.689 103 C HA 0.675 5.134 4.460 -0.002 0.000 0.409 103 C C -1.034 173.962 174.990 0.009 0.000 1.293 103 C CA -1.431 57.591 59.018 0.006 0.000 2.136 103 C CB 0.872 28.617 27.740 0.009 0.000 2.719 103 C HN 0.564 nan 8.230 nan 0.000 0.644 104 P HA 0.397 nan 4.420 nan 0.000 0.269 104 P C -0.577 176.767 177.300 0.074 0.000 1.209 104 P CA 0.597 63.721 63.100 0.039 0.000 0.776 104 P CB 0.750 32.455 31.700 0.009 0.000 0.876 105 A N 3.030 125.935 122.820 0.142 0.000 2.456 105 A HA 0.725 5.044 4.320 -0.002 0.000 0.288 105 A C -1.064 176.662 177.584 0.236 0.000 1.042 105 A CA -0.502 51.597 52.037 0.104 0.000 0.738 105 A CB 0.629 19.660 19.000 0.051 0.000 1.266 105 A HN 0.506 nan 8.150 nan 0.000 0.407 106 F N -0.256 119.691 119.950 -0.005 0.000 2.686 106 F HA 0.818 5.344 4.527 -0.002 0.000 0.311 106 F C -1.391 174.426 175.800 0.028 0.000 1.128 106 F CA -1.189 56.819 58.000 0.013 0.000 0.946 106 F CB 0.893 39.898 39.000 0.007 0.000 1.336 106 F HN 0.297 nan 8.300 nan 0.000 0.457 107 D N 1.289 121.807 120.400 0.197 0.000 2.181 107 D HA 0.607 5.246 4.640 -0.002 0.000 0.248 107 D C -0.890 175.523 176.300 0.189 0.000 1.020 107 D CA -0.326 53.730 54.000 0.093 0.000 0.891 107 D CB 2.487 43.346 40.800 0.099 0.000 1.187 107 D HN 0.483 nan 8.370 nan 0.000 0.443 108 V N 0.837 120.809 119.914 0.097 0.000 2.555 108 V HA 0.676 4.794 4.120 -0.002 0.000 0.302 108 V C -0.305 175.820 176.094 0.052 0.000 1.038 108 V CA -0.835 61.539 62.300 0.122 0.000 0.887 108 V CB 1.731 33.623 31.823 0.115 0.000 0.991 108 V HN 0.706 nan 8.190 nan 0.000 0.434 109 A N 3.882 126.716 122.820 0.023 0.000 2.277 109 A HA 0.821 5.139 4.320 -0.002 0.000 0.318 109 A C 0.286 177.789 177.584 -0.136 0.000 1.339 109 A CA 0.134 52.154 52.037 -0.030 0.000 0.875 109 A CB 0.925 19.921 19.000 -0.007 0.000 1.158 109 A HN 1.454 nan 8.150 nan 0.000 0.514 110 A N 2.308 125.015 122.820 -0.188 0.000 2.709 110 A HA 0.682 5.001 4.320 -0.002 0.000 0.241 110 A C 0.877 178.338 177.584 -0.205 0.000 0.879 110 A CA 0.886 52.703 52.037 -0.367 0.000 1.120 110 A CB -1.094 17.347 19.000 -0.931 0.000 1.226 110 A HN 2.727 nan 8.150 nan 0.000 0.468 111 A N -1.013 121.749 122.820 -0.097 0.000 5.481 111 A HA -0.374 3.945 4.320 -0.002 0.000 0.318 111 A C 1.777 179.341 177.584 -0.032 0.000 1.837 111 A CA 1.494 53.507 52.037 -0.040 0.000 0.717 111 A CB -1.925 17.062 19.000 -0.022 0.000 1.349 111 A HN 1.413 nan 8.150 nan 0.000 0.388 112 C N -0.021 119.246 119.300 -0.054 0.000 2.437 112 C HA 0.297 4.755 4.460 -0.002 0.000 0.283 112 C C 2.809 177.676 174.990 -0.205 0.000 1.424 112 C CA 1.204 60.121 59.018 -0.169 0.000 1.782 112 C CB -1.798 25.729 27.740 -0.356 0.000 1.833 112 C HN 1.265 nan 8.230 nan 0.000 0.532 113 A N 0.396 123.164 122.820 -0.087 0.000 2.307 113 A HA 0.387 4.706 4.320 -0.002 0.000 0.218 113 A C 2.153 179.822 177.584 0.142 0.000 1.228 113 A CA 0.898 52.970 52.037 0.060 0.000 0.857 113 A CB -0.564 18.508 19.000 0.119 0.000 0.897 113 A HN 0.500 nan 8.150 nan 0.000 0.495 114 G N -0.285 108.555 108.800 0.067 0.000 2.469 114 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.219 114 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.219 114 G C 1.324 176.338 174.900 0.190 0.000 1.150 114 G CA 1.309 46.464 45.100 0.092 0.000 0.763 114 G HN 0.517 nan 8.290 nan 0.000 0.561 115 F N 2.601 122.617 119.950 0.110 0.000 2.171 115 F HA -0.116 4.410 4.527 -0.001 0.000 0.300 115 F C 3.056 178.937 175.800 0.136 0.000 1.090 115 F CA 2.208 60.277 58.000 0.114 0.000 1.293 115 F CB -0.502 38.568 39.000 0.115 0.000 1.013 115 F HN 0.235 nan 8.300 nan 0.000 0.486 116 T N -2.333 112.352 114.554 0.218 0.000 2.788 116 T HA -0.251 4.098 4.350 -0.002 0.000 0.268 116 T C 1.854 176.566 174.700 0.020 0.000 1.044 116 T CA 1.575 63.743 62.100 0.114 0.000 1.139 116 T CB -1.140 67.850 68.868 0.203 0.000 0.867 116 T HN 0.334 nan 8.240 nan 0.000 0.454 117 Y N 2.044 122.311 120.300 -0.054 0.000 2.163 117 Y HA 0.250 4.798 4.550 -0.002 0.000 0.288 117 Y C 3.108 178.948 175.900 -0.100 0.000 1.136 117 Y CA 0.599 58.661 58.100 -0.064 0.000 1.147 117 Y CB -1.025 37.418 38.460 -0.028 0.000 0.987 117 Y HN 0.325 nan 8.280 nan 0.000 0.509 118 A N -0.429 122.400 122.820 0.015 0.000 1.933 118 A HA -0.192 4.127 4.320 -0.002 0.000 0.218 118 A C 2.210 179.660 177.584 -0.223 0.000 1.175 118 A CA 1.682 53.651 52.037 -0.113 0.000 0.628 118 A CB -1.112 17.787 19.000 -0.169 0.000 0.814 118 A HN 0.443 nan 8.150 nan 0.000 0.444 119 L N -0.341 120.641 121.223 -0.402 0.000 2.046 119 L HA -0.110 4.229 4.340 -0.002 0.000 0.208 119 L C 2.656 179.421 176.870 -0.174 0.000 1.077 119 L CA 2.452 57.067 54.840 -0.375 0.000 0.747 119 L CB -0.593 41.170 42.059 -0.493 0.000 0.896 119 L HN 0.358 nan 8.230 nan 0.000 0.432 120 S N -1.465 114.141 115.700 -0.155 0.000 2.368 120 S HA -0.162 4.307 4.470 -0.002 0.000 0.225 120 S C 1.973 176.527 174.600 -0.078 0.000 1.030 120 S CA 1.542 59.660 58.200 -0.136 0.000 0.999 120 S CB -0.403 62.671 63.200 -0.210 0.000 0.844 120 S HN 0.304 nan 8.310 nan 0.000 0.459 121 V N 2.098 121.999 119.914 -0.022 0.000 2.295 121 V HA -0.146 3.973 4.120 -0.002 0.000 0.246 121 V C 2.895 179.097 176.094 0.179 0.000 1.049 121 V CA 1.885 64.245 62.300 0.099 0.000 1.024 121 V CB -1.362 30.587 31.823 0.210 0.000 0.648 121 V HN 0.625 nan 8.190 nan 0.000 0.447 122 A N -0.097 122.784 122.820 0.100 0.000 1.933 122 A HA -0.281 4.038 4.320 -0.002 0.000 0.218 122 A C 2.036 179.683 177.584 0.105 0.000 1.175 122 A CA 1.999 54.112 52.037 0.126 0.000 0.628 122 A CB -0.705 18.298 19.000 0.006 0.000 0.814 122 A HN 0.595 nan 8.150 nan 0.000 0.444 123 D N -0.694 119.720 120.400 0.022 0.000 2.149 123 D HA -0.186 4.453 4.640 -0.002 0.000 0.198 123 D C 2.015 178.306 176.300 -0.015 0.000 0.990 123 D CA 1.562 55.560 54.000 -0.004 0.000 0.839 123 D CB -0.060 40.715 40.800 -0.042 0.000 0.948 123 D HN 0.338 nan 8.370 nan 0.000 0.460 124 Q N -0.692 119.084 119.800 -0.040 0.000 2.084 124 Q HA -0.165 4.174 4.340 -0.002 0.000 0.202 124 Q C 2.234 178.150 176.000 -0.140 0.000 0.978 124 Q CA 1.173 56.896 55.803 -0.133 0.000 0.844 124 Q CB -0.830 27.772 28.738 -0.227 0.000 0.898 124 Q HN 0.554 nan 8.270 nan 0.000 0.426 125 Y N -0.043 120.244 120.300 -0.022 0.000 2.314 125 Y HA -0.123 4.426 4.550 -0.002 0.000 0.293 125 Y C 2.432 178.314 175.900 -0.030 0.000 1.129 125 Y CA 0.719 58.810 58.100 -0.014 0.000 1.201 125 Y CB -0.134 38.336 38.460 0.017 0.000 0.999 125 Y HN -0.127 nan 8.280 nan 0.000 0.541 126 V N -0.075 119.907 119.914 0.114 0.000 2.407 126 V HA -0.226 3.893 4.120 -0.002 0.000 0.245 126 V C 2.081 178.166 176.094 -0.016 0.000 1.041 126 V CA 1.586 63.911 62.300 0.041 0.000 1.040 126 V CB -0.395 31.450 31.823 0.036 0.000 0.671 126 V HN 0.311 nan 8.190 nan 0.000 0.455 127 K N 0.924 121.298 120.400 -0.044 0.000 2.147 127 K HA -0.132 4.187 4.320 -0.002 0.000 0.205 127 K C 2.240 178.771 176.600 -0.116 0.000 1.049 127 K CA 1.695 57.917 56.287 -0.109 0.000 0.936 127 K CB -0.280 32.140 32.500 -0.133 0.000 0.722 127 K HN 0.630 nan 8.250 nan 0.000 0.446 128 S N -0.653 114.993 115.700 -0.090 0.000 2.561 128 S HA 0.043 4.511 4.470 -0.002 0.000 0.225 128 S C 1.426 175.990 174.600 -0.059 0.000 0.977 128 S CA 0.654 58.802 58.200 -0.088 0.000 0.926 128 S CB 0.151 63.292 63.200 -0.099 0.000 0.769 128 S HN 0.448 nan 8.310 nan 0.000 0.533 129 G N 0.502 109.275 108.800 -0.044 0.000 2.176 129 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.253 129 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.253 129 G C 0.967 175.861 174.900 -0.009 0.000 0.979 129 G CA 0.193 45.271 45.100 -0.036 0.000 0.641 129 G HN 1.166 nan 8.290 nan 0.000 0.530 130 A N -1.028 121.810 122.820 0.030 0.000 1.930 130 A HA 0.531 4.849 4.320 -0.002 0.000 0.217 130 A C 1.174 178.796 177.584 0.063 0.000 1.175 130 A CA 1.950 54.032 52.037 0.075 0.000 0.627 130 A CB 0.226 19.338 19.000 0.186 0.000 0.815 130 A HN 1.167 nan 8.150 nan 0.000 0.443 131 V N -0.420 119.529 119.914 0.058 0.000 2.577 131 V HA 0.236 4.355 4.120 -0.002 0.000 0.303 131 V C 0.875 176.945 176.094 -0.040 0.000 1.042 131 V CA -0.503 61.808 62.300 0.018 0.000 0.872 131 V CB 1.760 33.609 31.823 0.043 0.000 0.998 131 V HN 0.537 nan 8.190 nan 0.000 0.423 132 K N 3.619 123.950 120.400 -0.115 0.000 2.044 132 K HA 0.099 4.418 4.320 -0.002 0.000 0.204 132 K C -0.408 175.965 176.600 -0.378 0.000 1.049 132 K CA 1.159 57.261 56.287 -0.310 0.000 0.945 132 K CB 0.181 32.399 32.500 -0.470 0.000 0.724 132 K HN 0.653 nan 8.250 nan 0.000 0.440 133 Y N -0.304 120.005 120.300 0.015 0.000 2.373 133 Y HA 0.542 5.090 4.550 -0.002 0.000 0.336 133 Y C -0.654 175.249 175.900 0.004 0.000 0.979 133 Y CA -1.434 56.673 58.100 0.013 0.000 1.080 133 Y CB 2.286 40.752 38.460 0.011 0.000 1.190 133 Y HN -0.002 nan 8.280 nan 0.000 0.446 134 A N 3.284 126.205 122.820 0.168 0.000 2.365 134 A HA 0.767 5.085 4.320 -0.002 0.000 0.318 134 A C -1.978 175.643 177.584 0.062 0.000 1.091 134 A CA -0.698 51.385 52.037 0.077 0.000 0.763 134 A CB 1.473 20.498 19.000 0.042 0.000 1.248 134 A HN 0.673 nan 8.150 nan 0.000 0.442 135 L N 2.824 124.062 121.223 0.024 0.000 2.287 135 L HA 0.710 5.049 4.340 -0.002 0.000 0.287 135 L C -1.113 175.757 176.870 0.000 0.000 1.022 135 L CA -0.208 54.645 54.840 0.022 0.000 0.814 135 L CB 1.561 43.628 42.059 0.013 0.000 1.217 135 L HN 0.395 nan 8.230 nan 0.000 0.420 136 V N 5.939 125.878 119.914 0.042 0.000 2.448 136 V HA 0.621 4.740 4.120 -0.002 0.000 0.295 136 V C -0.453 175.757 176.094 0.193 0.000 1.025 136 V CA -0.620 61.700 62.300 0.034 0.000 0.859 136 V CB 1.799 33.585 31.823 -0.063 0.000 0.988 136 V HN 0.555 nan 8.190 nan 0.000 0.431 137 V N 3.117 123.129 119.914 0.164 0.000 2.656 137 V HA 0.832 4.951 4.120 -0.002 0.000 0.307 137 V C 0.466 176.723 176.094 0.272 0.000 1.051 137 V CA -0.410 62.013 62.300 0.205 0.000 0.893 137 V CB 2.222 34.104 31.823 0.098 0.000 0.999 137 V HN 0.957 nan 8.190 nan 0.000 0.426 138 G N 1.519 110.492 108.800 0.287 0.000 2.487 138 G HA2 0.593 4.552 3.960 -0.002 0.000 0.314 138 G HA3 0.593 4.552 3.960 -0.002 0.000 0.314 138 G C -0.793 174.186 174.900 0.132 0.000 1.267 138 G CA -0.375 44.881 45.100 0.259 0.000 0.937 138 G HN 0.704 nan 8.290 nan 0.000 0.481 139 S N 1.774 117.544 115.700 0.117 0.000 2.572 139 S HA 0.674 5.142 4.470 -0.002 0.000 0.274 139 S C -1.915 172.738 174.600 0.090 0.000 1.150 139 S CA -0.772 57.484 58.200 0.094 0.000 0.944 139 S CB 1.910 65.160 63.200 0.084 0.000 1.071 139 S HN 0.525 nan 8.310 nan 0.000 0.479 140 D N 1.665 122.119 120.400 0.090 0.000 2.655 140 D HA 0.326 4.964 4.640 -0.002 0.000 0.229 140 D C -0.605 175.744 176.300 0.082 0.000 1.229 140 D CA -0.292 53.757 54.000 0.081 0.000 0.807 140 D CB 2.193 43.048 40.800 0.092 0.000 1.514 140 D HN 0.545 nan 8.370 nan 0.000 0.444 141 V N 0.473 120.425 119.914 0.062 0.000 2.699 141 V HA 0.291 4.410 4.120 -0.002 0.000 0.311 141 V C 1.460 177.578 176.094 0.040 0.000 1.160 141 V CA -0.430 61.909 62.300 0.064 0.000 1.313 141 V CB -0.168 31.688 31.823 0.056 0.000 1.553 141 V HN 0.497 nan 8.190 nan 0.000 0.630 142 L N 0.893 122.135 121.223 0.033 0.000 2.265 142 L HA -0.061 4.277 4.340 -0.002 0.000 0.215 142 L C 2.839 179.688 176.870 -0.036 0.000 1.117 142 L CA 1.705 56.496 54.840 -0.081 0.000 0.782 142 L CB -0.556 41.350 42.059 -0.254 0.000 0.914 142 L HN 0.633 nan 8.230 nan 0.000 0.441 143 A N 0.393 123.273 122.820 0.099 0.000 1.972 143 A HA -0.246 4.073 4.320 -0.002 0.000 0.219 143 A C 2.444 180.069 177.584 0.069 0.000 1.169 143 A CA 1.633 53.746 52.037 0.127 0.000 0.635 143 A CB -0.555 18.530 19.000 0.142 0.000 0.810 143 A HN 0.382 nan 8.150 nan 0.000 0.446 144 R N -0.087 120.445 120.500 0.053 0.000 2.189 144 R HA -0.095 4.244 4.340 -0.002 0.000 0.218 144 R C 1.851 178.182 176.300 0.053 0.000 1.074 144 R CA 1.776 57.906 56.100 0.049 0.000 0.991 144 R CB -0.326 29.999 30.300 0.042 0.000 0.883 144 R HN 0.623 nan 8.270 nan 0.000 0.457 145 T N -2.770 111.799 114.554 0.024 0.000 3.081 145 T HA 0.157 4.506 4.350 -0.002 0.000 0.250 145 T C 0.798 175.552 174.700 0.089 0.000 1.100 145 T CA -0.321 61.804 62.100 0.041 0.000 1.038 145 T CB -0.336 68.510 68.868 -0.037 0.000 0.962 145 T HN 0.085 nan 8.240 nan 0.000 0.516 146 C N 2.865 122.183 119.300 0.030 0.000 2.534 146 C HA 0.460 4.919 4.460 -0.002 0.000 0.385 146 C C 0.687 175.559 174.990 -0.196 0.000 1.264 146 C CA -0.892 58.116 59.018 -0.018 0.000 2.342 146 C CB 0.432 28.192 27.740 0.034 0.000 2.564 146 C HN 0.538 nan 8.230 nan 0.000 0.603 147 D N 3.495 123.617 120.400 -0.463 0.000 2.358 147 D HA 0.093 4.732 4.640 -0.002 0.000 0.258 147 D C -0.967 175.146 176.300 -0.312 0.000 1.223 147 D CA -1.751 51.730 54.000 -0.865 0.000 0.886 147 D CB 0.905 41.338 40.800 -0.611 0.000 1.120 147 D HN 0.323 nan 8.370 nan 0.000 0.482 148 P HA -0.131 nan 4.420 nan 0.000 0.226 148 P C 0.852 178.111 177.300 -0.069 0.000 1.146 148 P CA 1.023 64.072 63.100 -0.084 0.000 0.773 148 P CB -0.007 31.667 31.700 -0.043 0.000 0.772 149 T N -4.883 109.616 114.554 -0.092 0.000 3.069 149 T HA 0.104 4.452 4.350 -0.002 0.000 0.252 149 T C 0.309 174.971 174.700 -0.063 0.000 1.053 149 T CA -0.232 61.830 62.100 -0.063 0.000 0.964 149 T CB -0.641 68.197 68.868 -0.050 0.000 1.005 149 T HN -0.116 nan 8.240 nan 0.000 0.532 150 D N 2.012 122.370 120.400 -0.072 0.000 2.456 150 D HA 0.230 4.869 4.640 -0.002 0.000 0.219 150 D C 1.656 177.936 176.300 -0.034 0.000 1.126 150 D CA -0.768 53.203 54.000 -0.048 0.000 0.890 150 D CB 0.814 41.591 40.800 -0.039 0.000 1.025 150 D HN 0.358 nan 8.370 nan 0.000 0.511 151 R N 2.302 122.767 120.500 -0.060 0.000 2.159 151 R HA -0.071 4.268 4.340 -0.002 0.000 0.237 151 R C 1.637 177.895 176.300 -0.069 0.000 1.131 151 R CA 1.319 57.368 56.100 -0.085 0.000 0.982 151 R CB -0.323 29.881 30.300 -0.160 0.000 0.868 151 R HN 0.384 nan 8.270 nan 0.000 0.453 152 G N 0.334 109.113 108.800 -0.035 0.000 2.484 152 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.218 152 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.218 152 G C 1.373 176.332 174.900 0.098 0.000 1.130 152 G CA 1.041 46.154 45.100 0.022 0.000 0.784 152 G HN 0.565 nan 8.290 nan 0.000 0.543 153 T N -2.064 112.561 114.554 0.118 0.000 3.026 153 T HA 0.153 4.502 4.350 -0.002 0.000 0.245 153 T C 2.143 176.990 174.700 0.244 0.000 1.004 153 T CA 0.229 62.472 62.100 0.237 0.000 1.069 153 T CB -0.101 68.936 68.868 0.282 0.000 1.005 153 T HN -0.016 nan 8.240 nan 0.000 0.472 154 I N 3.075 123.726 120.570 0.136 0.000 2.567 154 I HA 0.083 4.252 4.170 -0.002 0.000 0.257 154 I C 1.961 178.138 176.117 0.100 0.000 1.184 154 I CA 0.386 61.758 61.300 0.120 0.000 1.451 154 I CB -0.414 37.614 38.000 0.046 0.000 1.089 154 I HN 0.541 nan 8.210 nan 0.000 0.441 155 I N -2.936 117.677 120.570 0.072 0.000 2.928 155 I HA -0.078 4.091 4.170 -0.002 0.000 0.266 155 I C 1.797 177.927 176.117 0.022 0.000 1.234 155 I CA 0.862 62.196 61.300 0.057 0.000 1.483 155 I CB -0.425 37.626 38.000 0.085 0.000 1.097 155 I HN -0.032 nan 8.210 nan 0.000 0.455 156 I N 0.891 121.435 120.570 -0.044 0.000 2.429 156 I HA 0.112 4.281 4.170 -0.002 0.000 0.247 156 I C 0.942 176.861 176.117 -0.330 0.000 1.099 156 I CA 0.695 61.830 61.300 -0.274 0.000 1.422 156 I CB -0.840 36.793 38.000 -0.611 0.000 1.112 156 I HN 0.071 nan 8.210 nan 0.000 0.430 157 F N 0.973 120.970 119.950 0.078 0.000 2.384 157 F HA 0.540 5.066 4.527 -0.002 0.000 0.338 157 F C 1.007 176.851 175.800 0.074 0.000 1.103 157 F CA -0.302 57.747 58.000 0.081 0.000 1.157 157 F CB 1.159 40.209 39.000 0.083 0.000 1.167 157 F HN -0.090 nan 8.300 nan 0.000 0.529 158 G N 1.102 110.064 108.800 0.271 0.000 2.816 158 G HA2 0.554 4.513 3.960 -0.002 0.000 0.288 158 G HA3 0.554 4.513 3.960 -0.002 0.000 0.288 158 G C -1.820 173.193 174.900 0.187 0.000 1.334 158 G CA -0.749 44.466 45.100 0.191 0.000 0.978 158 G HN 0.424 nan 8.290 nan 0.000 0.493 159 D N -1.003 119.480 120.400 0.140 0.000 2.340 159 D HA 0.739 5.378 4.640 -0.002 0.000 0.240 159 D C 0.336 176.670 176.300 0.056 0.000 1.001 159 D CA 0.233 54.300 54.000 0.111 0.000 0.888 159 D CB 1.982 42.847 40.800 0.109 0.000 1.310 159 D HN 0.884 nan 8.370 nan 0.000 0.474 160 G N -1.017 107.816 108.800 0.054 0.000 2.313 160 G HA2 0.614 4.573 3.960 -0.002 0.000 0.296 160 G HA3 0.614 4.573 3.960 -0.002 0.000 0.296 160 G C -2.023 172.908 174.900 0.052 0.000 1.356 160 G CA -0.231 44.870 45.100 0.001 0.000 0.833 160 G HN 0.617 nan 8.290 nan 0.000 0.552 161 A N -1.234 121.614 122.820 0.048 0.000 2.520 161 A HA 0.999 5.318 4.320 -0.002 0.000 0.298 161 A C -0.037 177.552 177.584 0.009 0.000 1.051 161 A CA 0.204 52.276 52.037 0.058 0.000 0.690 161 A CB 1.818 20.877 19.000 0.097 0.000 1.281 161 A HN 2.261 nan 8.150 nan 0.000 0.402 162 G N -0.507 108.281 108.800 -0.019 0.000 2.533 162 G HA2 0.898 4.857 3.960 -0.002 0.000 0.304 162 G HA3 0.898 4.857 3.960 -0.002 0.000 0.304 162 G C -0.652 174.229 174.900 -0.033 0.000 1.263 162 G CA -0.022 45.032 45.100 -0.077 0.000 0.964 162 G HN 1.921 nan 8.290 nan 0.000 0.479 163 A N -0.706 122.104 122.820 -0.017 0.000 2.587 163 A HA 1.005 5.324 4.320 -0.002 0.000 0.293 163 A C -0.622 177.028 177.584 0.109 0.000 1.087 163 A CA -0.112 51.975 52.037 0.082 0.000 0.692 163 A CB 1.699 20.727 19.000 0.046 0.000 1.291 163 A HN 2.279 nan 8.150 nan 0.000 0.407 164 A N 0.207 123.150 122.820 0.204 0.000 2.486 164 A HA 0.712 5.031 4.320 -0.002 0.000 0.300 164 A C -1.325 176.339 177.584 0.134 0.000 1.048 164 A CA -0.456 51.697 52.037 0.193 0.000 0.696 164 A CB 1.515 20.716 19.000 0.335 0.000 1.278 164 A HN 1.424 nan 8.150 nan 0.000 0.405 165 V N 2.669 122.642 119.914 0.098 0.000 2.370 165 V HA 0.430 4.549 4.120 -0.002 0.000 0.283 165 V C -0.794 175.363 176.094 0.105 0.000 1.023 165 V CA -0.356 61.988 62.300 0.074 0.000 0.857 165 V CB 1.062 32.895 31.823 0.017 0.000 0.985 165 V HN 0.713 nan 8.190 nan 0.000 0.443 166 L N 4.610 125.903 121.223 0.118 0.000 2.309 166 L HA 0.854 5.192 4.340 -0.002 0.000 0.282 166 L C 0.281 177.263 176.870 0.185 0.000 1.036 166 L CA 0.050 54.962 54.840 0.119 0.000 0.806 166 L CB 1.623 43.730 42.059 0.080 0.000 1.220 166 L HN 0.772 nan 8.230 nan 0.000 0.429 167 A N 2.353 125.274 122.820 0.167 0.000 2.414 167 A HA 0.880 5.199 4.320 -0.002 0.000 0.306 167 A C -0.465 177.150 177.584 0.052 0.000 1.054 167 A CA -0.545 51.602 52.037 0.182 0.000 0.724 167 A CB 1.304 20.488 19.000 0.306 0.000 1.267 167 A HN 0.798 nan 8.150 nan 0.000 0.418 168 A N 1.654 124.446 122.820 -0.046 0.000 2.524 168 A HA 0.571 4.890 4.320 -0.002 0.000 0.250 168 A C 0.490 178.074 177.584 0.000 0.000 1.078 168 A CA 0.566 52.579 52.037 -0.039 0.000 0.761 168 A CB -0.330 18.611 19.000 -0.100 0.000 1.012 168 A HN 1.112 nan 8.150 nan 0.000 0.500 169 S N 0.628 116.358 115.700 0.050 0.000 2.651 169 S HA 0.422 4.891 4.470 -0.002 0.000 0.279 169 S C 0.297 174.978 174.600 0.134 0.000 1.148 169 S CA -0.687 57.559 58.200 0.075 0.000 0.837 169 S CB 1.475 64.717 63.200 0.070 0.000 1.138 169 S HN 0.711 nan 8.310 nan 0.000 0.478 170 E N 1.097 121.359 120.200 0.105 0.000 2.371 170 E HA 0.041 4.390 4.350 -0.002 0.000 0.194 170 E C 0.310 176.992 176.600 0.135 0.000 1.012 170 E CA 0.651 57.131 56.400 0.134 0.000 0.860 170 E CB 0.149 29.886 29.700 0.062 0.000 0.811 170 E HN 0.784 nan 8.360 nan 0.000 0.502 171 E N -0.229 119.951 120.200 -0.033 0.000 2.430 171 E HA 0.432 4.781 4.350 -0.002 0.000 0.279 171 E C -2.913 173.446 176.600 -0.402 0.000 1.003 171 E CA -2.214 53.920 56.400 -0.443 0.000 0.801 171 E CB 2.063 31.602 29.700 -0.269 0.000 1.313 171 E HN -0.272 nan 8.360 nan 0.000 0.459 172 P HA 0.345 nan 4.420 nan 0.000 0.279 172 P C 0.503 177.694 177.300 -0.183 0.000 1.252 172 P CA 0.927 63.876 63.100 -0.251 0.000 0.811 172 P CB 1.122 32.694 31.700 -0.214 0.000 1.035 173 G N 1.529 110.228 108.800 -0.169 0.000 2.542 173 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.235 173 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.235 173 G C -0.456 174.361 174.900 -0.137 0.000 1.286 173 G CA -0.426 44.573 45.100 -0.168 0.000 0.904 173 G HN 0.558 nan 8.290 nan 0.000 0.577 174 I N 1.986 122.515 120.570 -0.068 0.000 2.406 174 I HA 0.158 4.327 4.170 -0.002 0.000 0.293 174 I C 1.786 177.919 176.117 0.025 0.000 1.101 174 I CA -0.067 61.217 61.300 -0.027 0.000 1.334 174 I CB 0.242 38.234 38.000 -0.014 0.000 1.421 174 I HN 0.435 nan 8.210 nan 0.000 0.513 175 I N 4.132 124.715 120.570 0.022 0.000 2.286 175 I HA -0.128 4.041 4.170 -0.002 0.000 0.245 175 I C 0.986 177.141 176.117 0.062 0.000 1.104 175 I CA 0.954 62.284 61.300 0.051 0.000 1.397 175 I CB -0.075 37.951 38.000 0.042 0.000 1.072 175 I HN 0.745 nan 8.210 nan 0.000 0.417 176 S N -0.690 115.038 115.700 0.046 0.000 2.587 176 S HA 0.539 5.008 4.470 -0.002 0.000 0.269 176 S C -0.467 174.065 174.600 -0.113 0.000 1.154 176 S CA -0.673 57.508 58.200 -0.032 0.000 0.824 176 S CB 1.823 65.064 63.200 0.069 0.000 1.118 176 S HN 0.178 nan 8.310 nan 0.000 0.462 177 T N -0.848 113.485 114.554 -0.368 0.000 2.906 177 T HA 0.765 5.114 4.350 -0.002 0.000 0.295 177 T C -1.528 172.691 174.700 -0.801 0.000 1.061 177 T CA -0.700 61.187 62.100 -0.355 0.000 1.000 177 T CB 1.595 70.331 68.868 -0.220 0.000 1.103 177 T HN 0.811 nan 8.240 nan 0.000 0.486 178 H N 1.451 120.463 119.070 -0.097 0.000 2.877 178 H HA 0.509 5.064 4.556 -0.002 0.000 0.347 178 H C -1.119 174.046 175.328 -0.272 0.000 1.042 178 H CA -0.637 55.317 56.048 -0.156 0.000 1.276 178 H CB 1.749 31.503 29.762 -0.014 0.000 1.681 178 H HN 0.532 nan 8.280 nan 0.000 0.521 179 L N 3.501 124.449 121.223 -0.459 0.000 2.381 179 L HA 0.522 4.861 4.340 -0.002 0.000 0.268 179 L C -0.343 176.018 176.870 -0.847 0.000 0.997 179 L CA -0.723 53.741 54.840 -0.626 0.000 0.818 179 L CB 2.378 43.907 42.059 -0.883 0.000 1.310 179 L HN 0.557 nan 8.230 nan 0.000 0.416 180 H N 1.017 119.772 119.070 -0.526 0.000 3.008 180 H HA 0.838 5.392 4.556 -0.002 0.000 0.354 180 H C -1.174 173.630 175.328 -0.874 0.000 1.252 180 H CA -0.781 54.799 56.048 -0.779 0.000 1.117 180 H CB 2.439 31.433 29.762 -1.281 0.000 1.857 180 H HN 0.733 nan 8.280 nan 0.000 0.547 181 A N 1.041 123.534 122.820 -0.545 0.000 2.604 181 A HA 0.439 4.757 4.320 -0.002 0.000 0.295 181 A C -1.676 175.910 177.584 0.004 0.000 1.067 181 A CA -0.565 51.315 52.037 -0.262 0.000 0.683 181 A CB 2.127 21.117 19.000 -0.016 0.000 1.281 181 A HN 0.584 nan 8.150 nan 0.000 0.407 182 D N 1.115 121.709 120.400 0.324 0.000 2.323 182 D HA 0.392 5.030 4.640 -0.002 0.000 0.242 182 D C 0.949 177.436 176.300 0.312 0.000 1.347 182 D CA 0.411 54.650 54.000 0.398 0.000 0.988 182 D CB 1.035 42.249 40.800 0.689 0.000 1.314 182 D HN 0.696 nan 8.370 nan 0.000 0.564 183 G N 1.346 110.233 108.800 0.145 0.000 2.625 183 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.214 183 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.214 183 G C 1.325 176.218 174.900 -0.013 0.000 1.132 183 G CA 0.889 46.029 45.100 0.066 0.000 0.782 183 G HN 0.475 nan 8.290 nan 0.000 0.538 184 S N -0.560 115.101 115.700 -0.064 0.000 2.515 184 S HA -0.017 4.452 4.470 -0.002 0.000 0.231 184 S C 1.532 175.934 174.600 -0.330 0.000 0.987 184 S CA 0.312 58.388 58.200 -0.206 0.000 0.936 184 S CB -0.411 62.620 63.200 -0.283 0.000 0.766 184 S HN 0.389 nan 8.310 nan 0.000 0.528 185 Y N 1.999 122.153 120.300 -0.242 0.000 2.493 185 Y HA 0.432 4.981 4.550 -0.002 0.000 0.275 185 Y C 2.274 177.854 175.900 -0.533 0.000 1.183 185 Y CA -0.639 57.128 58.100 -0.555 0.000 1.258 185 Y CB -0.621 37.046 38.460 -1.323 0.000 1.108 185 Y HN 0.353 nan 8.280 nan 0.000 0.521 186 G N 0.910 109.624 108.800 -0.143 0.000 2.475 186 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.220 186 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.220 186 G C 1.516 176.400 174.900 -0.026 0.000 1.125 186 G CA 1.341 46.403 45.100 -0.065 0.000 0.755 186 G HN 0.628 nan 8.290 nan 0.000 0.565 187 E N 0.117 120.301 120.200 -0.027 0.000 2.427 187 E HA 0.100 4.449 4.350 -0.002 0.000 0.196 187 E C 2.031 178.665 176.600 0.057 0.000 1.028 187 E CA 0.087 56.497 56.400 0.017 0.000 0.864 187 E CB -0.280 29.427 29.700 0.013 0.000 0.813 187 E HN 0.444 nan 8.360 nan 0.000 0.514 188 L N 0.300 121.559 121.223 0.061 0.000 2.554 188 L HA 0.182 4.521 4.340 -0.002 0.000 0.226 188 L C 0.167 177.190 176.870 0.256 0.000 1.137 188 L CA -0.053 54.888 54.840 0.168 0.000 0.863 188 L CB 0.200 42.397 42.059 0.230 0.000 0.985 188 L HN 0.228 nan 8.230 nan 0.000 0.451 189 L N 0.257 121.621 121.223 0.235 0.000 2.661 189 L HA 0.394 4.733 4.340 -0.002 0.000 0.263 189 L C -0.566 176.406 176.870 0.170 0.000 0.956 189 L CA -0.027 54.968 54.840 0.259 0.000 0.918 189 L CB 1.676 43.978 42.059 0.406 0.000 1.280 189 L HN 0.036 nan 8.230 nan 0.000 0.416 190 T N 2.262 116.888 114.554 0.120 0.000 2.883 190 T HA 0.786 5.134 4.350 -0.002 0.000 0.301 190 T C -1.639 173.089 174.700 0.046 0.000 1.158 190 T CA -0.685 61.459 62.100 0.074 0.000 1.007 190 T CB 1.748 70.650 68.868 0.058 0.000 1.186 190 T HN 0.736 nan 8.240 nan 0.000 0.499 191 L N 2.597 123.834 121.223 0.024 0.000 2.529 191 L HA 0.619 4.958 4.340 -0.002 0.000 0.260 191 L C -2.842 174.027 176.870 -0.001 0.000 0.997 191 L CA -1.504 53.337 54.840 0.002 0.000 0.885 191 L CB 1.019 43.064 42.059 -0.023 0.000 1.185 191 L HN 0.560 nan 8.230 nan 0.000 0.442 192 P HA 0.326 nan 4.420 nan 0.000 0.272 192 P C -0.733 176.552 177.300 -0.025 0.000 1.223 192 P CA -0.095 62.999 63.100 -0.011 0.000 0.784 192 P CB 0.669 32.361 31.700 -0.013 0.000 0.923 193 N N -0.326 118.359 118.700 -0.025 0.000 2.413 193 N HA 0.461 5.200 4.740 -0.002 0.000 0.266 193 N C -0.236 175.248 175.510 -0.043 0.000 1.238 193 N CA -0.861 52.168 53.050 -0.035 0.000 0.972 193 N CB 0.367 38.837 38.487 -0.028 0.000 1.210 193 N HN 0.432 nan 8.380 nan 0.000 0.547 194 A N 0.538 123.326 122.820 -0.053 0.000 2.567 194 A HA -0.062 4.257 4.320 -0.002 0.000 0.240 194 A C -0.211 177.348 177.584 -0.042 0.000 1.053 194 A CA 0.359 52.363 52.037 -0.055 0.000 0.755 194 A CB -0.066 18.897 19.000 -0.062 0.000 0.978 194 A HN 0.573 nan 8.150 nan 0.000 0.507 195 D N 1.972 122.348 120.400 -0.040 0.000 2.365 195 D HA 0.146 4.785 4.640 -0.002 0.000 0.237 195 D C 1.122 177.406 176.300 -0.026 0.000 1.190 195 D CA -0.294 53.689 54.000 -0.028 0.000 0.867 195 D CB 0.470 41.254 40.800 -0.026 0.000 1.050 195 D HN 0.493 nan 8.370 nan 0.000 0.491 196 R N 2.679 123.166 120.500 -0.022 0.000 2.148 196 R HA -0.017 4.322 4.340 -0.002 0.000 0.223 196 R C 1.605 177.897 176.300 -0.014 0.000 1.088 196 R CA 0.499 56.588 56.100 -0.019 0.000 0.985 196 R CB -0.076 30.215 30.300 -0.015 0.000 0.880 196 R HN 0.340 nan 8.270 nan 0.000 0.451 197 V N 1.206 121.113 119.914 -0.012 0.000 2.426 197 V HA -0.028 4.091 4.120 -0.002 0.000 0.242 197 V C 0.591 176.679 176.094 -0.010 0.000 1.036 197 V CA 1.056 63.351 62.300 -0.008 0.000 1.044 197 V CB -0.140 31.680 31.823 -0.006 0.000 0.688 197 V HN 0.277 nan 8.190 nan 0.000 0.462 198 N N 0.316 119.009 118.700 -0.012 0.000 2.746 198 N HA 0.259 4.998 4.740 -0.002 0.000 0.250 198 N C -2.352 173.147 175.510 -0.018 0.000 1.146 198 N CA -1.051 51.991 53.050 -0.012 0.000 0.828 198 N CB 1.909 40.391 38.487 -0.010 0.000 1.158 198 N HN 0.139 nan 8.380 nan 0.000 0.519 199 P HA -0.203 nan 4.420 nan 0.000 0.218 199 P C 1.237 178.519 177.300 -0.030 0.000 1.146 199 P CA 1.346 64.430 63.100 -0.027 0.000 0.813 199 P CB 0.405 32.090 31.700 -0.025 0.000 0.778 200 E N -1.367 118.819 120.200 -0.023 0.000 2.347 200 E HA -0.090 4.259 4.350 -0.002 0.000 0.196 200 E C 0.580 177.165 176.600 -0.026 0.000 1.008 200 E CA 0.419 56.806 56.400 -0.023 0.000 0.852 200 E CB -1.093 28.598 29.700 -0.014 0.000 0.783 200 E HN 0.111 nan 8.360 nan 0.000 0.505 201 N N 1.497 120.182 118.700 -0.026 0.000 2.454 201 N HA -0.044 4.695 4.740 -0.002 0.000 0.254 201 N C -0.509 174.975 175.510 -0.044 0.000 1.228 201 N CA 0.217 53.252 53.050 -0.025 0.000 0.900 201 N CB 1.011 39.486 38.487 -0.019 0.000 1.089 201 N HN 0.182 nan 8.380 nan 0.000 0.449 202 S N 1.119 116.798 115.700 -0.035 0.000 2.560 202 S HA 0.109 4.578 4.470 -0.002 0.000 0.284 202 S C 1.334 175.881 174.600 -0.088 0.000 1.327 202 S CA -0.436 57.725 58.200 -0.065 0.000 1.055 202 S CB 0.012 63.214 63.200 0.004 0.000 0.868 202 S HN 0.504 nan 8.310 nan 0.000 0.506 203 I N 1.121 121.579 120.570 -0.188 0.000 4.009 203 I HA 0.410 4.579 4.170 -0.002 0.000 0.331 203 I C 0.072 176.119 176.117 -0.116 0.000 1.462 203 I CA -0.681 60.532 61.300 -0.145 0.000 1.117 203 I CB -0.267 37.641 38.000 -0.154 0.000 1.091 203 I HN 0.534 nan 8.210 nan 0.000 0.410 204 H N 1.878 120.943 119.070 -0.009 0.000 2.615 204 H HA 0.380 4.935 4.556 -0.002 0.000 0.363 204 H C -0.056 175.265 175.328 -0.012 0.000 1.148 204 H CA -0.641 55.401 56.048 -0.011 0.000 1.401 204 H CB 1.581 31.344 29.762 0.001 0.000 1.461 204 H HN 0.217 nan 8.280 nan 0.000 0.588 205 L N 2.386 123.680 121.223 0.120 0.000 2.490 205 L HA 0.067 4.406 4.340 -0.002 0.000 0.274 205 L C 0.120 177.036 176.870 0.077 0.000 1.201 205 L CA 0.197 55.058 54.840 0.035 0.000 0.869 205 L CB 0.292 42.299 42.059 -0.086 0.000 1.123 205 L HN 0.779 nan 8.230 nan 0.000 0.484 206 T N 3.620 118.224 114.554 0.084 0.000 2.893 206 T HA 0.646 4.995 4.350 -0.002 0.000 0.291 206 T C -0.613 174.172 174.700 0.142 0.000 1.028 206 T CA -0.875 61.290 62.100 0.107 0.000 0.995 206 T CB 1.736 70.660 68.868 0.092 0.000 1.051 206 T HN 0.741 nan 8.240 nan 0.000 0.470 207 M N 2.456 122.152 119.600 0.160 0.000 2.325 207 M HA 0.609 5.087 4.480 -0.002 0.000 0.285 207 M C -1.599 174.808 176.300 0.178 0.000 1.119 207 M CA -0.691 54.729 55.300 0.200 0.000 0.959 207 M CB 1.874 34.627 32.600 0.256 0.000 1.737 207 M HN 0.945 nan 8.290 nan 0.000 0.486 208 A N 3.535 126.469 122.820 0.190 0.000 3.015 208 A HA 0.546 4.864 4.320 -0.002 0.000 0.293 208 A C 1.057 178.752 177.584 0.184 0.000 1.572 208 A CA 0.168 52.304 52.037 0.165 0.000 1.274 208 A CB -0.765 18.334 19.000 0.165 0.000 1.156 208 A HN 1.180 nan 8.150 nan 0.000 0.562 209 G N 2.378 111.279 108.800 0.169 0.000 2.599 209 G HA2 -0.397 3.561 3.960 -0.002 0.000 0.219 209 G HA3 -0.397 3.561 3.960 -0.002 0.000 0.219 209 G C 1.492 176.490 174.900 0.162 0.000 1.193 209 G CA 1.318 46.522 45.100 0.174 0.000 0.778 209 G HN 0.807 nan 8.290 nan 0.000 0.589 210 N N 0.968 119.732 118.700 0.106 0.000 2.331 210 N HA -0.045 4.694 4.740 -0.002 0.000 0.180 210 N C 1.799 177.373 175.510 0.107 0.000 1.019 210 N CA 1.592 54.673 53.050 0.051 0.000 0.881 210 N CB -0.303 38.167 38.487 -0.027 0.000 0.972 210 N HN 0.414 nan 8.380 nan 0.000 0.435 211 E N 0.638 120.920 120.200 0.137 0.000 2.107 211 E HA 0.008 4.357 4.350 -0.002 0.000 0.191 211 E C 2.184 178.898 176.600 0.189 0.000 0.982 211 E CA 0.635 57.132 56.400 0.161 0.000 0.809 211 E CB -0.031 29.780 29.700 0.185 0.000 0.756 211 E HN 0.102 nan 8.360 nan 0.000 0.459 212 V N 0.844 120.893 119.914 0.225 0.000 2.343 212 V HA -0.235 3.884 4.120 -0.002 0.000 0.247 212 V C 1.919 177.979 176.094 -0.057 0.000 1.051 212 V CA 1.624 64.022 62.300 0.162 0.000 1.036 212 V CB -0.472 31.480 31.823 0.215 0.000 0.654 212 V HN 0.246 nan 8.190 nan 0.000 0.451 213 F N 1.287 121.165 119.950 -0.119 0.000 2.091 213 F HA -0.231 4.295 4.527 -0.002 0.000 0.299 213 F C 2.371 178.017 175.800 -0.256 0.000 1.103 213 F CA 1.948 59.837 58.000 -0.185 0.000 1.228 213 F CB -0.259 38.681 39.000 -0.101 0.000 0.984 213 F HN 0.047 nan 8.300 nan 0.000 0.477 214 K N -0.374 120.117 120.400 0.152 0.000 2.057 214 K HA -0.120 4.199 4.320 -0.002 0.000 0.207 214 K C 1.993 178.464 176.600 -0.214 0.000 1.049 214 K CA 1.663 57.964 56.287 0.023 0.000 0.931 214 K CB -0.562 31.972 32.500 0.056 0.000 0.714 214 K HN 0.197 nan 8.250 nan 0.000 0.440 215 V N 1.381 121.120 119.914 -0.292 0.000 2.453 215 V HA -0.205 3.914 4.120 -0.002 0.000 0.247 215 V C 2.357 177.895 176.094 -0.926 0.000 1.048 215 V CA 1.830 63.851 62.300 -0.465 0.000 1.049 215 V CB -0.650 30.952 31.823 -0.369 0.000 0.672 215 V HN 0.328 nan 8.190 nan 0.000 0.457 216 A N 0.185 122.210 122.820 -1.326 0.000 1.865 216 A HA -0.192 4.126 4.320 -0.002 0.000 0.217 216 A C 2.422 179.383 177.584 -1.039 0.000 1.191 216 A CA 2.322 53.218 52.037 -1.902 0.000 0.623 216 A CB -0.843 17.267 19.000 -1.484 0.000 0.826 216 A HN 0.318 nan 8.150 nan 0.000 0.444 217 V N -0.210 119.258 119.914 -0.742 0.000 2.287 217 V HA -0.266 3.853 4.120 -0.002 0.000 0.248 217 V C 2.773 178.594 176.094 -0.456 0.000 1.053 217 V CA 2.580 64.567 62.300 -0.522 0.000 1.027 217 V CB -1.342 30.241 31.823 -0.400 0.000 0.646 217 V HN 0.641 nan 8.190 nan 0.000 0.447 218 T N -0.619 113.650 114.554 -0.476 0.000 2.684 218 T HA -0.175 4.174 4.350 -0.002 0.000 0.267 218 T C 1.875 176.110 174.700 -0.774 0.000 1.036 218 T CA 1.497 63.281 62.100 -0.526 0.000 1.148 218 T CB -0.239 68.376 68.868 -0.420 0.000 0.863 218 T HN 0.422 nan 8.240 nan 0.000 0.436 219 E N 0.860 120.613 120.200 -0.745 0.000 2.216 219 E HA 0.114 4.462 4.350 -0.002 0.000 0.192 219 E C 2.267 178.608 176.600 -0.432 0.000 0.988 219 E CA 0.377 56.337 56.400 -0.734 0.000 0.834 219 E CB -0.338 28.608 29.700 -1.257 0.000 0.772 219 E HN 0.463 nan 8.360 nan 0.000 0.479 220 L N 0.361 121.355 121.223 -0.381 0.000 2.093 220 L HA -0.095 4.244 4.340 -0.002 0.000 0.208 220 L C 2.443 179.258 176.870 -0.092 0.000 1.085 220 L CA 0.988 55.744 54.840 -0.140 0.000 0.755 220 L CB -0.463 41.501 42.059 -0.159 0.000 0.904 220 L HN 0.044 nan 8.230 nan 0.000 0.435 221 A N -0.352 122.356 122.820 -0.187 0.000 1.877 221 A HA -0.245 4.074 4.320 -0.002 0.000 0.216 221 A C 2.015 179.620 177.584 0.036 0.000 1.186 221 A CA 1.679 53.659 52.037 -0.095 0.000 0.620 221 A CB -0.988 17.929 19.000 -0.140 0.000 0.822 221 A HN 0.488 nan 8.150 nan 0.000 0.443 222 H N -1.332 117.726 119.070 -0.020 0.000 2.387 222 H HA -0.034 4.521 4.556 -0.002 0.000 0.299 222 H C 2.047 177.420 175.328 0.075 0.000 1.099 222 H CA 1.189 57.251 56.048 0.024 0.000 1.315 222 H CB -0.034 29.749 29.762 0.035 0.000 1.380 222 H HN 0.463 nan 8.280 nan 0.000 0.513 223 I N 1.242 121.965 120.570 0.254 0.000 2.439 223 I HA -0.187 3.981 4.170 -0.002 0.000 0.251 223 I C 2.309 178.509 176.117 0.139 0.000 1.139 223 I CA 0.609 62.069 61.300 0.266 0.000 1.438 223 I CB 0.107 38.378 38.000 0.452 0.000 1.085 223 I HN 0.173 nan 8.210 nan 0.000 0.427 224 V N -2.013 117.965 119.914 0.106 0.000 2.427 224 V HA -0.198 3.921 4.120 -0.002 0.000 0.248 224 V C 1.964 178.079 176.094 0.036 0.000 1.051 224 V CA 1.800 64.141 62.300 0.068 0.000 1.048 224 V CB -0.914 30.943 31.823 0.056 0.000 0.666 224 V HN 0.274 nan 8.190 nan 0.000 0.456 225 D N 0.535 120.963 120.400 0.047 0.000 2.117 225 D HA -0.162 4.477 4.640 -0.002 0.000 0.198 225 D C 2.167 178.468 176.300 0.001 0.000 0.982 225 D CA 1.836 55.854 54.000 0.029 0.000 0.828 225 D CB -0.176 40.652 40.800 0.047 0.000 0.967 225 D HN 0.773 nan 8.370 nan 0.000 0.464 226 E N 0.164 120.365 120.200 0.001 0.000 2.077 226 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 226 E C 1.596 178.062 176.600 -0.223 0.000 0.989 226 E CA 1.475 57.839 56.400 -0.059 0.000 0.800 226 E CB 0.120 29.824 29.700 0.007 0.000 0.746 226 E HN 0.101 nan 8.360 nan 0.000 0.452 227 T N 1.313 115.696 114.554 -0.286 0.000 2.746 227 T HA -0.118 4.231 4.350 -0.002 0.000 0.267 227 T C 1.890 176.525 174.700 -0.108 0.000 1.039 227 T CA 1.229 63.109 62.100 -0.367 0.000 1.142 227 T CB -0.165 68.629 68.868 -0.125 0.000 0.866 227 T HN 0.147 nan 8.240 nan 0.000 0.444 228 L N 0.710 121.907 121.223 -0.044 0.000 2.027 228 L HA -0.019 4.320 4.340 -0.002 0.000 0.206 228 L C 3.072 179.941 176.870 -0.003 0.000 1.074 228 L CA 1.142 55.981 54.840 -0.003 0.000 0.745 228 L CB -0.672 41.391 42.059 0.007 0.000 0.898 228 L HN 0.229 nan 8.230 nan 0.000 0.433 229 A N 0.121 122.932 122.820 -0.015 0.000 1.940 229 A HA -0.184 4.135 4.320 -0.002 0.000 0.219 229 A C 2.479 180.068 177.584 0.009 0.000 1.176 229 A CA 1.693 53.729 52.037 -0.002 0.000 0.631 229 A CB -0.710 18.288 19.000 -0.003 0.000 0.814 229 A HN 0.405 nan 8.150 nan 0.000 0.446 230 A N -0.354 122.467 122.820 0.002 0.000 2.070 230 A HA -0.130 4.189 4.320 -0.002 0.000 0.220 230 A C 1.461 179.085 177.584 0.066 0.000 1.159 230 A CA 1.651 53.719 52.037 0.052 0.000 0.656 230 A CB -0.524 18.548 19.000 0.120 0.000 0.800 230 A HN 0.676 nan 8.150 nan 0.000 0.453 231 N N -1.154 117.577 118.700 0.052 0.000 2.200 231 N HA 0.090 4.829 4.740 -0.002 0.000 0.224 231 N C -0.031 175.500 175.510 0.035 0.000 1.179 231 N CA 0.119 53.201 53.050 0.053 0.000 0.877 231 N CB 0.361 38.888 38.487 0.065 0.000 1.072 231 N HN 0.362 nan 8.380 nan 0.000 0.519 232 N N 1.033 119.750 118.700 0.027 0.000 2.714 232 N HA -0.173 4.565 4.740 -0.002 0.000 0.253 232 N C -1.545 173.976 175.510 0.018 0.000 1.024 232 N CA 0.641 53.703 53.050 0.020 0.000 0.726 232 N CB -0.993 37.505 38.487 0.019 0.000 0.908 232 N HN 0.291 nan 8.380 nan 0.000 0.542 233 L N -0.086 121.147 121.223 0.018 0.000 2.354 233 L HA 0.519 4.858 4.340 -0.002 0.000 0.264 233 L C 0.251 177.128 176.870 0.012 0.000 1.008 233 L CA -1.082 53.768 54.840 0.017 0.000 0.819 233 L CB 1.823 43.896 42.059 0.024 0.000 1.339 233 L HN 0.188 nan 8.230 nan 0.000 0.420 234 D N -0.310 120.095 120.400 0.009 0.000 2.181 234 D HA 0.257 4.896 4.640 -0.002 0.000 0.248 234 D C 1.140 177.442 176.300 0.004 0.000 1.020 234 D CA -0.584 53.419 54.000 0.004 0.000 0.891 234 D CB 1.278 42.078 40.800 0.000 0.000 1.187 234 D HN 0.484 nan 8.370 nan 0.000 0.443 235 R N 1.178 121.679 120.500 0.001 0.000 2.139 235 R HA -0.168 4.171 4.340 -0.002 0.000 0.243 235 R C 1.554 177.848 176.300 -0.011 0.000 1.145 235 R CA 1.663 57.762 56.100 -0.001 0.000 0.976 235 R CB -0.881 29.417 30.300 -0.003 0.000 0.866 235 R HN 0.401 nan 8.270 nan 0.000 0.449 236 S N 0.550 116.241 115.700 -0.015 0.000 2.507 236 S HA -0.115 4.353 4.470 -0.002 0.000 0.235 236 S C 1.616 176.199 174.600 -0.027 0.000 0.988 236 S CA 0.820 59.004 58.200 -0.026 0.000 0.944 236 S CB -0.032 63.154 63.200 -0.023 0.000 0.762 236 S HN 0.531 nan 8.310 nan 0.000 0.526 237 Q N 0.241 120.033 119.800 -0.014 0.000 2.392 237 Q HA 0.338 4.677 4.340 -0.002 0.000 0.203 237 Q C -0.141 175.856 176.000 -0.004 0.000 0.917 237 Q CA -0.030 55.768 55.803 -0.008 0.000 0.939 237 Q CB 0.012 28.753 28.738 0.005 0.000 1.063 237 Q HN 0.556 nan 8.270 nan 0.000 0.516 238 L N 1.473 122.691 121.223 -0.008 0.000 2.380 238 L HA 0.049 4.388 4.340 -0.002 0.000 0.273 238 L C 0.768 177.603 176.870 -0.059 0.000 1.138 238 L CA -0.190 54.653 54.840 0.004 0.000 0.832 238 L CB 0.653 42.724 42.059 0.019 0.000 1.124 238 L HN 0.068 nan 8.230 nan 0.000 0.454 239 D N 1.641 122.011 120.400 -0.050 0.000 2.262 239 D HA 0.021 4.660 4.640 -0.002 0.000 0.212 239 D C -0.393 175.568 176.300 -0.564 0.000 0.964 239 D CA 1.110 54.958 54.000 -0.253 0.000 0.875 239 D CB 0.398 41.140 40.800 -0.097 0.000 0.996 239 D HN 0.366 nan 8.370 nan 0.000 0.497 240 W N 0.417 121.735 121.300 0.031 0.000 3.138 240 W HA 0.446 5.104 4.660 -0.004 0.000 0.331 240 W C -1.106 175.434 176.519 0.034 0.000 1.166 240 W CA -0.895 56.462 57.345 0.019 0.000 1.212 240 W CB 1.367 30.829 29.460 0.003 0.000 1.399 240 W HN -0.316 nan 8.180 nan 0.000 0.514 241 L N 3.428 124.827 121.223 0.295 0.000 2.305 241 L HA 0.763 5.102 4.340 -0.002 0.000 0.284 241 L C -1.121 175.867 176.870 0.197 0.000 1.013 241 L CA -0.677 54.280 54.840 0.195 0.000 0.819 241 L CB 1.410 43.537 42.059 0.113 0.000 1.227 241 L HN 0.244 nan 8.230 nan 0.000 0.417 242 V N 7.743 127.754 119.914 0.161 0.000 2.250 242 V HA 0.449 4.567 4.120 -0.002 0.000 0.268 242 V C -2.155 174.004 176.094 0.108 0.000 1.043 242 V CA -1.042 61.321 62.300 0.104 0.000 0.814 242 V CB 0.824 32.694 31.823 0.077 0.000 1.072 242 V HN 0.699 nan 8.190 nan 0.000 0.451 243 P HA 0.235 nan 4.420 nan 0.000 0.282 243 P C -0.410 176.944 177.300 0.091 0.000 1.259 243 P CA -0.468 62.690 63.100 0.097 0.000 0.826 243 P CB 1.069 32.800 31.700 0.053 0.000 1.064 244 H N 2.109 121.224 119.070 0.075 0.000 2.815 244 H HA 0.038 4.593 4.556 -0.002 0.000 0.350 244 H C -0.194 175.155 175.328 0.034 0.000 1.080 244 H CA 0.376 56.469 56.048 0.076 0.000 1.433 244 H CB 0.696 30.529 29.762 0.118 0.000 1.432 244 H HN 0.312 nan 8.280 nan 0.000 0.592 245 Q N 4.421 123.807 119.800 -0.689 0.000 2.655 245 Q HA 0.253 4.592 4.340 -0.002 0.000 0.228 245 Q C 0.229 175.982 176.000 -0.413 0.000 1.186 245 Q CA -0.170 55.391 55.803 -0.405 0.000 1.004 245 Q CB 1.306 29.888 28.738 -0.261 0.000 1.242 245 Q HN 0.673 nan 8.270 nan 0.000 0.558 246 A N 2.054 124.720 122.820 -0.257 0.000 1.963 246 A HA 0.102 4.421 4.320 -0.002 0.000 0.207 246 A C 0.752 178.274 177.584 -0.103 0.000 1.243 246 A CA 0.503 52.472 52.037 -0.113 0.000 0.728 246 A CB 0.591 19.627 19.000 0.061 0.000 0.895 246 A HN 0.518 nan 8.150 nan 0.000 0.467 247 N N -0.902 117.741 118.700 -0.097 0.000 2.521 247 N HA 0.138 4.877 4.740 -0.002 0.000 0.269 247 N C -0.246 175.223 175.510 -0.068 0.000 1.079 247 N CA -0.475 52.542 53.050 -0.056 0.000 0.980 247 N CB 1.511 40.012 38.487 0.023 0.000 1.667 247 N HN -0.024 nan 8.380 nan 0.000 0.498 248 L N 4.353 125.544 121.223 -0.052 0.000 2.127 248 L HA 0.052 4.391 4.340 -0.002 0.000 0.211 248 L C 2.202 179.048 176.870 -0.040 0.000 1.089 248 L CA 1.768 56.576 54.840 -0.054 0.000 0.757 248 L CB -0.192 41.836 42.059 -0.051 0.000 0.899 248 L HN 0.578 nan 8.230 nan 0.000 0.434 249 R N -0.772 119.733 120.500 0.009 0.000 2.096 249 R HA -0.106 4.233 4.340 -0.002 0.000 0.235 249 R C 2.245 178.509 176.300 -0.060 0.000 1.127 249 R CA 1.725 57.862 56.100 0.061 0.000 0.968 249 R CB -0.409 30.064 30.300 0.289 0.000 0.861 249 R HN 0.409 nan 8.270 nan 0.000 0.440 250 I N 0.594 121.020 120.570 -0.239 0.000 2.202 250 I HA -0.266 3.903 4.170 -0.002 0.000 0.242 250 I C 2.306 178.291 176.117 -0.220 0.000 1.091 250 I CA 1.312 62.366 61.300 -0.409 0.000 1.368 250 I CB -0.270 37.425 38.000 -0.510 0.000 1.058 250 I HN 0.118 nan 8.210 nan 0.000 0.410 251 I N 0.430 120.913 120.570 -0.146 0.000 2.163 251 I HA -0.309 3.859 4.170 -0.002 0.000 0.243 251 I C 2.642 178.716 176.117 -0.073 0.000 1.085 251 I CA 1.491 62.736 61.300 -0.091 0.000 1.347 251 I CB -0.368 37.590 38.000 -0.069 0.000 1.044 251 I HN 0.171 nan 8.210 nan 0.000 0.408 252 S N 0.757 116.418 115.700 -0.065 0.000 2.383 252 S HA -0.177 4.292 4.470 -0.002 0.000 0.229 252 S C 2.201 176.769 174.600 -0.053 0.000 1.030 252 S CA 1.306 59.477 58.200 -0.048 0.000 1.002 252 S CB -0.375 62.804 63.200 -0.035 0.000 0.829 252 S HN 0.565 nan 8.310 nan 0.000 0.467 253 A N 1.420 124.195 122.820 -0.075 0.000 1.930 253 A HA -0.079 4.240 4.320 -0.002 0.000 0.217 253 A C 2.316 179.852 177.584 -0.081 0.000 1.175 253 A CA 1.854 53.844 52.037 -0.079 0.000 0.627 253 A CB -1.175 17.758 19.000 -0.113 0.000 0.815 253 A HN 0.492 nan 8.150 nan 0.000 0.443 254 T N 0.269 114.768 114.554 -0.092 0.000 2.867 254 T HA 0.070 4.419 4.350 -0.002 0.000 0.268 254 T C 2.158 176.834 174.700 -0.039 0.000 1.057 254 T CA 1.278 63.336 62.100 -0.070 0.000 1.136 254 T CB -0.332 68.495 68.868 -0.069 0.000 0.874 254 T HN 0.556 nan 8.240 nan 0.000 0.466 255 A N 1.720 124.518 122.820 -0.036 0.000 1.898 255 A HA -0.032 4.287 4.320 -0.002 0.000 0.216 255 A C 2.273 179.839 177.584 -0.030 0.000 1.181 255 A CA 1.346 53.367 52.037 -0.026 0.000 0.620 255 A CB -0.451 18.534 19.000 -0.025 0.000 0.819 255 A HN 0.351 nan 8.150 nan 0.000 0.442 256 K N -0.153 120.227 120.400 -0.034 0.000 2.097 256 K HA -0.179 4.140 4.320 -0.002 0.000 0.206 256 K C 2.433 179.017 176.600 -0.028 0.000 1.049 256 K CA 1.729 57.998 56.287 -0.031 0.000 0.933 256 K CB -0.255 32.227 32.500 -0.031 0.000 0.717 256 K HN 0.426 nan 8.250 nan 0.000 0.442 257 K N 1.111 121.493 120.400 -0.030 0.000 2.002 257 K HA -0.079 4.240 4.320 -0.002 0.000 0.209 257 K C 1.993 178.583 176.600 -0.016 0.000 1.048 257 K CA 1.562 57.835 56.287 -0.023 0.000 0.930 257 K CB -1.037 31.446 32.500 -0.028 0.000 0.714 257 K HN 0.208 nan 8.250 nan 0.000 0.438 258 L N 0.173 121.387 121.223 -0.015 0.000 2.622 258 L HA 0.145 4.484 4.340 -0.002 0.000 0.233 258 L C 1.600 178.458 176.870 -0.020 0.000 1.156 258 L CA 0.499 55.332 54.840 -0.011 0.000 0.866 258 L CB -0.513 41.543 42.059 -0.006 0.000 0.980 258 L HN 0.667 nan 8.230 nan 0.000 0.448 259 G N 0.404 109.190 108.800 -0.023 0.000 2.249 259 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.273 259 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.273 259 G C 0.182 175.059 174.900 -0.038 0.000 1.036 259 G CA 0.185 45.268 45.100 -0.028 0.000 0.824 259 G HN 0.328 nan 8.290 nan 0.000 0.504 260 M N 0.636 120.211 119.600 -0.041 0.000 2.318 260 M HA 0.464 4.943 4.480 -0.002 0.000 0.347 260 M C 0.883 177.149 176.300 -0.058 0.000 1.175 260 M CA -0.451 54.815 55.300 -0.058 0.000 1.075 260 M CB 1.812 34.378 32.600 -0.057 0.000 1.614 260 M HN 0.245 nan 8.290 nan 0.000 0.456 261 S N 1.980 117.635 115.700 -0.075 0.000 2.592 261 S HA 0.192 4.660 4.470 -0.002 0.000 0.271 261 S C 1.160 175.724 174.600 -0.061 0.000 1.326 261 S CA -0.604 57.557 58.200 -0.065 0.000 1.024 261 S CB 0.665 63.820 63.200 -0.075 0.000 0.921 261 S HN 0.774 nan 8.310 nan 0.000 0.527 262 M N 2.517 122.094 119.600 -0.038 0.000 2.549 262 M HA -0.038 4.440 4.480 -0.002 0.000 0.260 262 M C 0.859 177.156 176.300 -0.005 0.000 1.076 262 M CA 0.935 56.225 55.300 -0.016 0.000 1.090 262 M CB -1.644 30.949 32.600 -0.012 0.000 1.418 262 M HN 0.670 nan 8.290 nan 0.000 0.486 263 D N 0.640 121.016 120.400 -0.039 0.000 2.264 263 D HA -0.096 4.543 4.640 -0.002 0.000 0.208 263 D C 0.853 177.075 176.300 -0.129 0.000 0.966 263 D CA 0.891 54.865 54.000 -0.042 0.000 0.864 263 D CB -0.150 40.608 40.800 -0.070 0.000 0.933 263 D HN 0.382 nan 8.370 nan 0.000 0.499 264 N N -0.837 117.734 118.700 -0.215 0.000 2.251 264 N HA 0.127 4.865 4.740 -0.002 0.000 0.217 264 N C -1.095 174.392 175.510 -0.038 0.000 1.124 264 N CA -0.029 52.742 53.050 -0.466 0.000 0.843 264 N CB 1.195 39.428 38.487 -0.423 0.000 1.024 264 N HN -0.104 nan 8.380 nan 0.000 0.501 265 V N 0.704 120.710 119.914 0.153 0.000 2.604 265 V HA 0.373 4.491 4.120 -0.002 0.000 0.305 265 V C -0.084 176.164 176.094 0.257 0.000 1.043 265 V CA -1.010 61.416 62.300 0.210 0.000 0.888 265 V CB 2.305 34.176 31.823 0.080 0.000 0.995 265 V HN -0.224 nan 8.190 nan 0.000 0.429 266 V N 5.270 125.299 119.914 0.192 0.000 2.385 266 V HA 0.370 4.489 4.120 -0.002 0.000 0.269 266 V C -0.089 175.995 176.094 -0.015 0.000 1.043 266 V CA -0.245 62.080 62.300 0.041 0.000 0.906 266 V CB 1.400 33.181 31.823 -0.071 0.000 0.995 266 V HN 0.612 nan 8.190 nan 0.000 0.467 267 V N 4.756 124.643 119.914 -0.044 0.000 2.448 267 V HA 0.489 4.607 4.120 -0.002 0.000 0.295 267 V C 0.732 176.739 176.094 -0.145 0.000 1.025 267 V CA 0.073 62.324 62.300 -0.082 0.000 0.859 267 V CB 1.788 33.576 31.823 -0.058 0.000 0.988 267 V HN 0.992 nan 8.190 nan 0.000 0.431 268 T N 0.442 114.870 114.554 -0.210 0.000 3.041 268 T HA 0.087 4.436 4.350 -0.002 0.000 0.276 268 T C 1.435 175.939 174.700 -0.328 0.000 0.948 268 T CA 0.333 62.209 62.100 -0.373 0.000 0.885 268 T CB -0.001 68.493 68.868 -0.624 0.000 1.175 268 T HN 0.479 nan 8.240 nan 0.000 0.529 269 L N 1.364 122.474 121.223 -0.188 0.000 2.275 269 L HA 0.038 4.376 4.340 -0.002 0.000 0.215 269 L C 1.975 178.799 176.870 -0.077 0.000 1.119 269 L CA 1.910 56.679 54.840 -0.118 0.000 0.790 269 L CB -0.760 41.230 42.059 -0.115 0.000 0.919 269 L HN 0.142 nan 8.230 nan 0.000 0.443 270 D N 0.488 120.836 120.400 -0.087 0.000 2.218 270 D HA -0.242 4.396 4.640 -0.002 0.000 0.204 270 D C 1.913 178.196 176.300 -0.028 0.000 0.976 270 D CA 1.302 55.270 54.000 -0.054 0.000 0.853 270 D CB -0.216 40.551 40.800 -0.055 0.000 0.939 270 D HN 0.507 nan 8.370 nan 0.000 0.481 271 R N -1.330 119.153 120.500 -0.029 0.000 2.279 271 R HA 0.230 4.568 4.340 -0.002 0.000 0.195 271 R C 1.589 178.052 176.300 0.271 0.000 0.905 271 R CA 0.140 56.284 56.100 0.073 0.000 1.044 271 R CB 0.295 30.642 30.300 0.078 0.000 1.056 271 R HN 0.385 nan 8.270 nan 0.000 0.535 272 H N -0.751 118.346 119.070 0.044 0.000 2.874 272 H HA 0.241 4.796 4.556 -0.002 0.000 0.264 272 H C 0.892 176.250 175.328 0.050 0.000 1.007 272 H CA -0.202 55.899 56.048 0.088 0.000 1.207 272 H CB 1.154 30.931 29.762 0.025 0.000 1.487 272 H HN 0.279 nan 8.280 nan 0.000 0.505 273 G N 2.032 110.900 108.800 0.113 0.000 2.641 273 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.254 273 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.254 273 G C -0.303 174.606 174.900 0.015 0.000 1.315 273 G CA -0.168 44.952 45.100 0.033 0.000 0.907 273 G HN 0.423 nan 8.290 nan 0.000 0.572 274 N N 0.925 119.602 118.700 -0.039 0.000 2.420 274 N HA 0.428 5.167 4.740 -0.002 0.000 0.249 274 N C 1.226 176.859 175.510 0.204 0.000 1.033 274 N CA 0.545 53.589 53.050 -0.010 0.000 0.944 274 N CB 0.721 39.104 38.487 -0.174 0.000 1.113 274 N HN 0.978 nan 8.380 nan 0.000 0.502 275 T N 0.368 115.041 114.554 0.197 0.000 3.223 275 T HA 0.184 4.532 4.350 -0.002 0.000 0.259 275 T C 0.908 175.773 174.700 0.275 0.000 1.015 275 T CA 0.043 62.279 62.100 0.228 0.000 0.908 275 T CB -0.300 68.650 68.868 0.136 0.000 1.054 275 T HN 0.465 nan 8.240 nan 0.000 0.567 276 S N 1.666 117.618 115.700 0.420 0.000 4.059 276 S HA -0.378 4.091 4.470 -0.002 0.000 0.624 276 S C 1.886 176.672 174.600 0.309 0.000 2.019 276 S CA 1.627 60.066 58.200 0.398 0.000 4.197 276 S CB -1.683 61.661 63.200 0.241 0.000 0.215 276 S HN 1.497 nan 8.310 nan 0.000 0.609 277 A N 0.940 123.877 122.820 0.196 0.000 2.070 277 A HA 0.326 4.645 4.320 -0.002 0.000 0.220 277 A C 2.413 180.106 177.584 0.182 0.000 1.159 277 A CA 2.360 54.518 52.037 0.202 0.000 0.656 277 A CB -1.163 17.944 19.000 0.179 0.000 0.800 277 A HN 1.665 nan 8.150 nan 0.000 0.453 278 A N -1.046 121.856 122.820 0.138 0.000 2.167 278 A HA 0.111 4.430 4.320 -0.002 0.000 0.214 278 A C 2.236 179.834 177.584 0.024 0.000 1.151 278 A CA 1.422 53.489 52.037 0.050 0.000 0.735 278 A CB -0.594 18.435 19.000 0.049 0.000 0.802 278 A HN 0.489 nan 8.150 nan 0.000 0.467 279 S N -0.355 115.418 115.700 0.122 0.000 2.348 279 S HA -0.145 4.324 4.470 -0.002 0.000 0.221 279 S C 1.929 176.538 174.600 0.014 0.000 1.033 279 S CA 1.876 60.126 58.200 0.084 0.000 1.010 279 S CB -0.412 62.820 63.200 0.053 0.000 0.891 279 S HN 0.312 nan 8.310 nan 0.000 0.442 280 V N 3.840 123.777 119.914 0.039 0.000 2.295 280 V HA -0.074 4.045 4.120 -0.002 0.000 0.246 280 V C -0.604 175.340 176.094 -0.251 0.000 1.049 280 V CA 2.058 64.335 62.300 -0.039 0.000 1.024 280 V CB -1.609 30.278 31.823 0.106 0.000 0.648 280 V HN 0.531 nan 8.190 nan 0.000 0.447 281 P HA -0.095 nan 4.420 nan 0.000 0.221 281 P C 1.719 178.860 177.300 -0.265 0.000 1.150 281 P CA 1.349 64.077 63.100 -0.619 0.000 0.800 281 P CB -0.180 30.894 31.700 -1.044 0.000 0.787 282 C N 0.063 119.265 119.300 -0.163 0.000 2.466 282 C HA 0.098 4.557 4.460 -0.002 0.000 0.278 282 C C 3.165 178.136 174.990 -0.031 0.000 1.288 282 C CA 1.155 60.139 59.018 -0.056 0.000 1.722 282 C CB -1.628 26.125 27.740 0.022 0.000 2.017 282 C HN 0.244 nan 8.230 nan 0.000 0.488 283 A N 0.289 123.075 122.820 -0.057 0.000 1.902 283 A HA -0.139 4.180 4.320 -0.002 0.000 0.217 283 A C 2.034 179.537 177.584 -0.135 0.000 1.181 283 A CA 1.656 53.634 52.037 -0.099 0.000 0.623 283 A CB -0.688 18.254 19.000 -0.096 0.000 0.818 283 A HN 0.496 nan 8.150 nan 0.000 0.443 284 L N 0.386 121.530 121.223 -0.132 0.000 2.046 284 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 284 L C 1.953 178.717 176.870 -0.178 0.000 1.077 284 L CA 2.857 57.604 54.840 -0.155 0.000 0.747 284 L CB -0.690 41.319 42.059 -0.083 0.000 0.896 284 L HN 0.495 nan 8.230 nan 0.000 0.432 285 D N -0.834 119.486 120.400 -0.133 0.000 2.117 285 D HA -0.270 4.368 4.640 -0.002 0.000 0.197 285 D C 2.133 178.355 176.300 -0.129 0.000 0.987 285 D CA 1.510 55.441 54.000 -0.115 0.000 0.829 285 D CB -0.078 40.670 40.800 -0.085 0.000 0.961 285 D HN 0.571 nan 8.370 nan 0.000 0.460 286 E N -0.660 119.467 120.200 -0.122 0.000 2.077 286 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 286 E C 1.926 178.414 176.600 -0.186 0.000 0.989 286 E CA 1.051 57.377 56.400 -0.123 0.000 0.800 286 E CB -0.183 29.456 29.700 -0.103 0.000 0.746 286 E HN 0.345 nan 8.360 nan 0.000 0.452 287 A N 0.233 122.897 122.820 -0.259 0.000 2.014 287 A HA -0.054 4.265 4.320 -0.002 0.000 0.218 287 A C 2.277 179.628 177.584 -0.389 0.000 1.163 287 A CA 0.832 52.638 52.037 -0.386 0.000 0.652 287 A CB -0.191 18.476 19.000 -0.555 0.000 0.808 287 A HN 0.209 nan 8.150 nan 0.000 0.449 288 V N -0.111 119.604 119.914 -0.331 0.000 2.323 288 V HA -0.196 3.923 4.120 -0.002 0.000 0.244 288 V C 2.559 178.538 176.094 -0.191 0.000 1.041 288 V CA 2.027 64.149 62.300 -0.297 0.000 1.025 288 V CB -0.692 30.979 31.823 -0.254 0.000 0.656 288 V HN 0.519 nan 8.190 nan 0.000 0.451 289 R N 0.988 121.397 120.500 -0.151 0.000 2.148 289 R HA -0.136 4.203 4.340 -0.002 0.000 0.227 289 R C 1.567 177.807 176.300 -0.100 0.000 1.103 289 R CA 1.544 57.581 56.100 -0.106 0.000 0.983 289 R CB -0.303 29.946 30.300 -0.085 0.000 0.874 289 R HN 0.764 nan 8.270 nan 0.000 0.451 290 D N -1.418 118.907 120.400 -0.124 0.000 2.340 290 D HA 0.079 4.718 4.640 -0.002 0.000 0.217 290 D C 0.982 177.222 176.300 -0.100 0.000 1.081 290 D CA 0.536 54.475 54.000 -0.101 0.000 0.842 290 D CB 0.451 41.193 40.800 -0.098 0.000 0.934 290 D HN 0.196 nan 8.370 nan 0.000 0.511 291 G N 0.713 109.440 108.800 -0.122 0.000 2.159 291 G HA2 -0.411 3.548 3.960 -0.002 0.000 0.256 291 G HA3 -0.411 3.548 3.960 -0.002 0.000 0.256 291 G C 1.247 176.084 174.900 -0.105 0.000 0.977 291 G CA 0.337 45.379 45.100 -0.096 0.000 0.652 291 G HN 0.412 nan 8.290 nan 0.000 0.531 292 R N -0.396 119.980 120.500 -0.207 0.000 2.066 292 R HA 0.149 4.488 4.340 -0.002 0.000 0.232 292 R C 1.298 177.413 176.300 -0.309 0.000 1.131 292 R CA 1.086 57.032 56.100 -0.257 0.000 0.955 292 R CB -0.068 29.846 30.300 -0.643 0.000 0.851 292 R HN 0.505 nan 8.270 nan 0.000 0.432 293 I N 2.267 122.523 120.570 -0.524 0.000 2.379 293 I HA 0.044 4.212 4.170 -0.002 0.000 0.290 293 I C -0.126 175.900 176.117 -0.152 0.000 1.063 293 I CA 0.170 61.203 61.300 -0.445 0.000 1.351 293 I CB 0.951 38.518 38.000 -0.722 0.000 1.410 293 I HN 0.035 nan 8.210 nan 0.000 0.505 294 K N 7.114 127.545 120.400 0.050 0.000 2.185 294 K HA 0.516 4.835 4.320 -0.002 0.000 0.240 294 K C -2.494 174.177 176.600 0.119 0.000 0.983 294 K CA -1.843 54.489 56.287 0.076 0.000 0.873 294 K CB 0.769 33.334 32.500 0.109 0.000 1.118 294 K HN 0.182 nan 8.250 nan 0.000 0.441 295 P HA -0.061 nan 4.420 nan 0.000 0.264 295 P C 0.445 177.817 177.300 0.120 0.000 1.183 295 P CA 1.066 64.238 63.100 0.120 0.000 0.763 295 P CB 0.404 32.153 31.700 0.081 0.000 0.807 296 G N 1.481 110.359 108.800 0.130 0.000 2.179 296 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.260 296 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.260 296 G C 0.172 175.147 174.900 0.126 0.000 0.977 296 G CA -0.230 44.931 45.100 0.101 0.000 0.641 296 G HN 0.577 nan 8.290 nan 0.000 0.533 297 Q N -0.421 119.492 119.800 0.188 0.000 2.354 297 Q HA 0.606 4.945 4.340 -0.002 0.000 0.244 297 Q C 0.300 176.451 176.000 0.252 0.000 0.969 297 Q CA -0.259 55.672 55.803 0.214 0.000 0.885 297 Q CB 1.234 30.147 28.738 0.291 0.000 1.241 297 Q HN 0.360 nan 8.270 nan 0.000 0.461 298 L N 2.500 123.845 121.223 0.203 0.000 2.264 298 L HA 0.397 4.736 4.340 -0.002 0.000 0.289 298 L C -0.877 176.148 176.870 0.257 0.000 1.044 298 L CA -0.653 54.301 54.840 0.191 0.000 0.807 298 L CB 1.238 43.364 42.059 0.112 0.000 1.192 298 L HN 0.335 nan 8.230 nan 0.000 0.425 299 V N 5.005 125.107 119.914 0.313 0.000 2.540 299 V HA 0.382 4.501 4.120 -0.002 0.000 0.302 299 V C -0.459 175.795 176.094 0.268 0.000 1.035 299 V CA -0.656 61.853 62.300 0.349 0.000 0.873 299 V CB 2.337 34.440 31.823 0.467 0.000 0.992 299 V HN 0.436 nan 8.190 nan 0.000 0.428 300 L N 6.500 127.862 121.223 0.230 0.000 2.298 300 L HA 0.630 4.968 4.340 -0.002 0.000 0.284 300 L C -0.751 176.239 176.870 0.199 0.000 1.013 300 L CA 0.104 55.060 54.840 0.193 0.000 0.824 300 L CB 1.104 43.253 42.059 0.151 0.000 1.221 300 L HN 0.535 nan 8.230 nan 0.000 0.418 301 L N 5.359 126.709 121.223 0.212 0.000 2.309 301 L HA 0.676 5.015 4.340 -0.002 0.000 0.282 301 L C -0.290 176.712 176.870 0.219 0.000 1.036 301 L CA -0.554 54.418 54.840 0.221 0.000 0.806 301 L CB 1.493 43.710 42.059 0.264 0.000 1.220 301 L HN 0.716 nan 8.230 nan 0.000 0.429 302 E N 2.371 122.703 120.200 0.220 0.000 2.413 302 E HA 0.909 5.257 4.350 -0.002 0.000 0.277 302 E C -1.610 175.150 176.600 0.267 0.000 0.958 302 E CA -1.133 55.410 56.400 0.237 0.000 0.779 302 E CB 2.494 32.318 29.700 0.206 0.000 1.278 302 E HN 0.618 nan 8.360 nan 0.000 0.456 303 A N 1.105 124.102 122.820 0.293 0.000 2.605 303 A HA 0.719 5.038 4.320 -0.002 0.000 0.294 303 A C -2.142 175.632 177.584 0.316 0.000 1.062 303 A CA -0.746 51.462 52.037 0.285 0.000 0.682 303 A CB 1.439 20.572 19.000 0.221 0.000 1.278 303 A HN 0.605 nan 8.150 nan 0.000 0.410 304 F N 0.564 120.537 119.950 0.039 0.000 2.581 304 F HA 0.754 5.280 4.527 -0.002 0.000 0.311 304 F C 0.175 175.923 175.800 -0.085 0.000 1.113 304 F CA 0.578 58.596 58.000 0.029 0.000 0.935 304 F CB 2.091 41.022 39.000 -0.115 0.000 1.232 304 F HN 1.200 nan 8.300 nan 0.000 0.445 305 G N 2.061 110.597 108.800 -0.440 0.000 2.663 305 G HA2 0.474 4.433 3.960 -0.002 0.000 0.299 305 G HA3 0.474 4.433 3.960 -0.002 0.000 0.299 305 G C -0.735 174.062 174.900 -0.173 0.000 1.372 305 G CA -0.417 44.560 45.100 -0.206 0.000 0.781 305 G HN 0.980 nan 8.290 nan 0.000 0.491 306 G N -1.536 107.298 108.800 0.057 0.000 2.391 306 G HA2 0.507 4.466 3.960 -0.002 0.000 0.234 306 G HA3 0.507 4.466 3.960 -0.002 0.000 0.234 306 G C 1.003 176.006 174.900 0.173 0.000 1.284 306 G CA 1.121 46.349 45.100 0.213 0.000 0.873 306 G HN 1.989 nan 8.290 nan 0.000 0.549 307 G N 1.180 110.144 108.800 0.274 0.000 4.241 307 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.193 307 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.193 307 G C 0.085 175.093 174.900 0.180 0.000 1.789 307 G CA -0.556 44.643 45.100 0.165 0.000 1.025 307 G HN 0.516 nan 8.290 nan 0.000 0.346 308 F N 3.112 123.181 119.950 0.199 0.000 2.410 308 F HA 0.630 5.156 4.527 -0.002 0.000 0.334 308 F C 1.133 176.991 175.800 0.097 0.000 1.134 308 F CA -0.039 58.003 58.000 0.070 0.000 1.227 308 F CB 1.345 40.387 39.000 0.069 0.000 1.194 308 F HN 0.353 nan 8.300 nan 0.000 0.571 309 T N -0.697 113.929 114.554 0.119 0.000 2.906 309 T HA 0.761 5.110 4.350 -0.002 0.000 0.295 309 T C -1.351 173.469 174.700 0.200 0.000 1.061 309 T CA -0.895 61.257 62.100 0.086 0.000 1.000 309 T CB 1.965 70.749 68.868 -0.139 0.000 1.103 309 T HN 0.717 nan 8.240 nan 0.000 0.486 310 W N -0.311 121.054 121.300 0.108 0.000 3.146 310 W HA 0.802 5.461 4.660 -0.002 0.000 0.319 310 W C -0.755 175.924 176.519 0.268 0.000 1.258 310 W CA -1.058 56.375 57.345 0.146 0.000 1.189 310 W CB 0.885 30.469 29.460 0.207 0.000 1.412 310 W HN 1.087 nan 8.180 nan 0.000 0.567 311 G N 0.594 109.647 108.800 0.422 0.000 2.576 311 G HA2 0.704 4.663 3.960 -0.002 0.000 0.290 311 G HA3 0.704 4.663 3.960 -0.002 0.000 0.290 311 G C -1.392 173.664 174.900 0.260 0.000 1.442 311 G CA -0.372 44.864 45.100 0.226 0.000 0.792 311 G HN 1.387 nan 8.290 nan 0.000 0.491 312 S N -1.620 114.202 115.700 0.202 0.000 2.638 312 S HA 0.942 5.411 4.470 -0.002 0.000 0.274 312 S C -0.759 173.949 174.600 0.181 0.000 1.157 312 S CA -0.096 58.239 58.200 0.225 0.000 0.826 312 S CB 1.813 65.170 63.200 0.261 0.000 1.139 312 S HN 2.449 nan 8.310 nan 0.000 0.474 313 A N 0.686 123.619 122.820 0.188 0.000 2.459 313 A HA 0.732 5.051 4.320 -0.002 0.000 0.296 313 A C -1.595 176.091 177.584 0.169 0.000 1.039 313 A CA -0.581 51.545 52.037 0.148 0.000 0.698 313 A CB 1.436 20.506 19.000 0.115 0.000 1.261 313 A HN 1.268 nan 8.150 nan 0.000 0.405 314 L N 3.232 124.546 121.223 0.152 0.000 2.287 314 L HA 0.767 5.106 4.340 -0.002 0.000 0.287 314 L C -1.069 175.854 176.870 0.089 0.000 1.022 314 L CA -0.190 54.733 54.840 0.138 0.000 0.814 314 L CB 1.512 43.655 42.059 0.140 0.000 1.217 314 L HN 0.475 nan 8.230 nan 0.000 0.420 315 V N 4.665 124.635 119.914 0.093 0.000 2.656 315 V HA 0.579 4.698 4.120 -0.002 0.000 0.307 315 V C -0.436 175.648 176.094 -0.017 0.000 1.051 315 V CA -0.834 61.450 62.300 -0.026 0.000 0.893 315 V CB 1.772 33.530 31.823 -0.108 0.000 0.999 315 V HN 0.714 nan 8.190 nan 0.000 0.426 316 R N 3.113 123.546 120.500 -0.112 0.000 2.215 316 R HA 0.588 4.927 4.340 -0.002 0.000 0.336 316 R C -1.113 175.102 176.300 -0.141 0.000 0.996 316 R CA -0.123 55.955 56.100 -0.037 0.000 0.847 316 R CB 0.283 30.560 30.300 -0.040 0.000 1.127 316 R HN 0.496 nan 8.270 nan 0.000 0.465 317 F N 0.000 119.983 119.950 0.055 0.000 2.286 317 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 317 F CA 0.000 58.028 58.000 0.046 0.000 1.383 317 F CB 0.000 39.029 39.000 0.049 0.000 1.145 317 F HN 0.000 nan 8.300 nan 0.000 0.574