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 2gyo_1_B 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 0.000 175.994 176.300 -0.510 0.000 1.140 1 M CA 0.000 55.110 55.300 -0.316 0.000 0.988 1 M CB 0.000 32.477 32.600 -0.206 0.000 1.302 2 Y N 0.057 120.332 120.300 -0.041 0.000 2.753 2 Y HA 0.796 5.346 4.550 -0.000 0.000 0.324 2 Y C 0.775 176.646 175.900 -0.048 0.000 1.147 2 Y CA -0.686 57.386 58.100 -0.045 0.000 1.173 2 Y CB 1.465 39.899 38.460 -0.044 0.000 1.361 2 Y HN 0.443 nan 8.280 nan 0.000 0.545 3 T N 1.458 116.099 114.554 0.146 0.000 2.824 3 T HA 0.418 4.768 4.350 -0.000 0.000 0.282 3 T C -0.920 173.790 174.700 0.017 0.000 0.993 3 T CA -1.115 61.017 62.100 0.052 0.000 0.967 3 T CB 0.908 69.791 68.868 0.025 0.000 0.960 3 T HN 0.253 nan 8.240 nan 0.000 0.441 4 K N 2.468 122.871 120.400 0.005 0.000 2.182 4 K HA 0.516 4.836 4.320 -0.000 0.000 0.262 4 K C -0.446 176.150 176.600 -0.006 0.000 0.957 4 K CA -0.785 55.480 56.287 -0.036 0.000 0.842 4 K CB 2.053 34.546 32.500 -0.012 0.000 1.099 4 K HN 0.535 nan 8.250 nan 0.000 0.438 5 I N 5.142 125.679 120.570 -0.055 0.000 2.363 5 I HA 0.051 4.221 4.170 -0.000 0.000 0.292 5 I C 1.364 177.566 176.117 0.141 0.000 1.075 5 I CA 0.119 61.457 61.300 0.064 0.000 1.333 5 I CB 0.306 38.374 38.000 0.114 0.000 1.415 5 I HN 0.622 nan 8.210 nan 0.000 0.502 6 I N 2.456 123.111 120.570 0.141 0.000 4.070 6 I HA 0.503 4.673 4.170 -0.000 0.000 0.328 6 I C 0.760 176.948 176.117 0.118 0.000 1.298 6 I CA -0.111 61.271 61.300 0.136 0.000 1.173 6 I CB 0.445 38.524 38.000 0.131 0.000 1.051 6 I HN 0.478 nan 8.210 nan 0.000 0.409 7 G N 1.177 110.048 108.800 0.119 0.000 2.731 7 G HA2 0.582 4.542 3.960 -0.000 0.000 0.298 7 G HA3 0.582 4.542 3.960 -0.000 0.000 0.298 7 G C -0.918 174.038 174.900 0.093 0.000 1.424 7 G CA -0.159 44.989 45.100 0.080 0.000 1.029 7 G HN 0.180 nan 8.290 nan 0.000 0.518 8 T N -1.352 113.236 114.554 0.058 0.000 2.907 8 T HA 0.897 5.246 4.350 -0.000 0.000 0.292 8 T C 0.012 174.714 174.700 0.003 0.000 1.043 8 T CA -0.485 61.640 62.100 0.042 0.000 1.003 8 T CB 2.400 71.282 68.868 0.022 0.000 1.084 8 T HN 1.633 nan 8.240 nan 0.000 0.483 9 G N 0.420 109.215 108.800 -0.007 0.000 2.742 9 G HA2 0.640 4.599 3.960 -0.000 0.000 0.296 9 G HA3 0.640 4.599 3.960 -0.000 0.000 0.296 9 G C -1.108 173.778 174.900 -0.022 0.000 1.436 9 G CA -0.625 44.462 45.100 -0.021 0.000 0.928 9 G HN 1.332 nan 8.290 nan 0.000 0.520 10 S N -0.577 115.115 115.700 -0.014 0.000 2.579 10 S HA 0.775 5.245 4.470 -0.000 0.000 0.272 10 S C -1.740 172.889 174.600 0.049 0.000 1.141 10 S CA -0.928 57.270 58.200 -0.004 0.000 0.843 10 S CB 2.238 65.417 63.200 -0.035 0.000 1.122 10 S HN 1.399 nan 8.310 nan 0.000 0.468 11 Y N 1.856 122.096 120.300 -0.101 0.000 2.331 11 Y HA 0.609 5.159 4.550 -0.000 0.000 0.326 11 Y C -1.951 173.846 175.900 -0.172 0.000 1.020 11 Y CA -1.123 56.908 58.100 -0.115 0.000 1.136 11 Y CB 1.042 39.460 38.460 -0.071 0.000 1.157 11 Y HN 0.724 nan 8.280 nan 0.000 0.444 12 L N 8.624 129.332 121.223 -0.858 0.000 2.287 12 L HA 0.510 4.850 4.340 -0.000 0.000 0.287 12 L C -2.242 173.952 176.870 -1.127 0.000 1.022 12 L CA -2.178 52.084 54.840 -0.962 0.000 0.814 12 L CB 0.968 42.273 42.059 -1.257 0.000 1.217 12 L HN 0.599 nan 8.230 nan 0.000 0.420 13 P HA 0.014 nan 4.420 nan 0.000 0.269 13 P C 0.841 178.079 177.300 -0.105 0.000 1.211 13 P CA -0.005 62.914 63.100 -0.302 0.000 0.781 13 P CB 1.139 32.838 31.700 -0.002 0.000 0.877 14 E N 1.107 121.300 120.200 -0.011 0.000 2.047 14 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 14 E C 0.667 177.310 176.600 0.072 0.000 0.987 14 E CA 0.576 56.998 56.400 0.037 0.000 0.799 14 E CB 0.095 29.822 29.700 0.044 0.000 0.752 14 E HN 0.453 nan 8.360 nan 0.000 0.449 15 Q N 1.084 120.917 119.800 0.056 0.000 2.337 15 Q HA 0.119 4.459 4.340 -0.000 0.000 0.270 15 Q C -1.289 174.698 176.000 -0.021 0.000 1.002 15 Q CA -0.109 55.707 55.803 0.023 0.000 0.888 15 Q CB 1.104 29.857 28.738 0.025 0.000 1.222 15 Q HN -0.005 nan 8.270 nan 0.000 0.400 16 V N 5.197 125.064 119.914 -0.079 0.000 2.448 16 V HA 0.363 4.483 4.120 -0.000 0.000 0.295 16 V C -0.326 175.702 176.094 -0.110 0.000 1.025 16 V CA -0.679 61.508 62.300 -0.189 0.000 0.859 16 V CB 1.664 33.344 31.823 -0.237 0.000 0.988 16 V HN 0.738 nan 8.190 nan 0.000 0.431 17 R N 3.253 123.691 120.500 -0.103 0.000 2.198 17 R HA 0.485 4.825 4.340 -0.000 0.000 0.339 17 R C 0.375 176.642 176.300 -0.055 0.000 1.020 17 R CA -0.164 55.904 56.100 -0.053 0.000 0.864 17 R CB 0.852 31.140 30.300 -0.021 0.000 1.105 17 R HN 0.924 nan 8.270 nan 0.000 0.463 18 T N 0.801 115.330 114.554 -0.042 0.000 2.847 18 T HA 0.164 4.514 4.350 -0.000 0.000 0.279 18 T C 0.993 175.687 174.700 -0.010 0.000 0.984 18 T CA -0.857 61.224 62.100 -0.032 0.000 0.988 18 T CB 1.043 69.894 68.868 -0.028 0.000 1.040 18 T HN 0.459 nan 8.240 nan 0.000 0.528 19 N N 0.549 119.248 118.700 -0.001 0.000 2.289 19 N HA -0.035 4.705 4.740 -0.000 0.000 0.184 19 N C 2.007 177.525 175.510 0.014 0.000 1.016 19 N CA 1.282 54.341 53.050 0.016 0.000 0.872 19 N CB -0.815 37.687 38.487 0.026 0.000 0.973 19 N HN 0.815 nan 8.380 nan 0.000 0.433 20 A N 0.745 123.568 122.820 0.005 0.000 1.968 20 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 20 A C 1.712 179.296 177.584 0.000 0.000 1.169 20 A CA 1.163 53.202 52.037 0.003 0.000 0.638 20 A CB -0.144 18.855 19.000 -0.001 0.000 0.812 20 A HN 0.099 nan 8.150 nan 0.000 0.446 21 D N 0.093 120.492 120.400 -0.002 0.000 2.144 21 D HA -0.106 4.534 4.640 -0.000 0.000 0.200 21 D C 1.787 178.088 176.300 0.000 0.000 0.978 21 D CA 0.745 54.744 54.000 -0.003 0.000 0.833 21 D CB -0.161 40.635 40.800 -0.007 0.000 0.961 21 D HN 0.228 nan 8.370 nan 0.000 0.470 22 L N 1.289 122.515 121.223 0.005 0.000 2.093 22 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 22 L C 2.173 179.043 176.870 -0.001 0.000 1.085 22 L CA 1.345 56.190 54.840 0.008 0.000 0.755 22 L CB -1.133 40.940 42.059 0.023 0.000 0.904 22 L HN 0.100 nan 8.230 nan 0.000 0.435 23 E N -0.182 120.018 120.200 0.000 0.000 2.209 23 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 23 E C 1.870 178.462 176.600 -0.014 0.000 0.993 23 E CA 1.093 57.488 56.400 -0.008 0.000 0.819 23 E CB 0.025 29.724 29.700 -0.001 0.000 0.745 23 E HN 0.452 nan 8.360 nan 0.000 0.477 24 K N -0.553 119.841 120.400 -0.010 0.000 2.356 24 K HA 0.105 4.425 4.320 -0.000 0.000 0.195 24 K C 1.787 178.380 176.600 -0.013 0.000 1.037 24 K CA 0.438 56.719 56.287 -0.011 0.000 1.014 24 K CB 0.294 32.790 32.500 -0.007 0.000 0.815 24 K HN 0.062 nan 8.250 nan 0.000 0.507 25 M N 0.183 119.775 119.600 -0.013 0.000 2.412 25 M HA 0.025 4.505 4.480 -0.000 0.000 0.263 25 M C 0.578 176.863 176.300 -0.024 0.000 1.122 25 M CA 0.424 55.715 55.300 -0.015 0.000 1.179 25 M CB 0.544 33.139 32.600 -0.009 0.000 1.335 25 M HN -0.093 nan 8.290 nan 0.000 0.465 26 V N -2.756 117.140 119.914 -0.030 0.000 3.001 26 V HA 0.470 4.590 4.120 -0.000 0.000 0.314 26 V C -1.082 174.973 176.094 -0.065 0.000 1.099 26 V CA -1.262 61.009 62.300 -0.048 0.000 0.989 26 V CB 1.707 33.499 31.823 -0.052 0.000 1.040 26 V HN 0.077 nan 8.190 nan 0.000 0.434 27 D N 1.903 122.250 120.400 -0.087 0.000 2.398 27 D HA 0.500 5.139 4.640 -0.000 0.000 0.250 27 D C -0.072 176.129 176.300 -0.165 0.000 1.287 27 D CA 1.046 54.982 54.000 -0.106 0.000 0.992 27 D CB -0.088 40.649 40.800 -0.105 0.000 1.071 27 D HN 1.017 nan 8.370 nan 0.000 0.514 28 T N 0.878 115.353 114.554 -0.132 0.000 2.665 28 T HA 0.630 4.980 4.350 -0.000 0.000 0.303 28 T C -1.601 173.070 174.700 -0.048 0.000 1.334 28 T CA -0.448 61.559 62.100 -0.155 0.000 1.011 28 T CB 0.818 69.604 68.868 -0.137 0.000 1.573 28 T HN 0.278 nan 8.240 nan 0.000 0.492 29 S N 0.010 115.728 115.700 0.030 0.000 2.588 29 S HA 0.451 4.921 4.470 -0.000 0.000 0.275 29 S C 0.453 175.128 174.600 0.125 0.000 1.130 29 S CA -0.099 58.145 58.200 0.073 0.000 0.855 29 S CB 1.639 64.885 63.200 0.077 0.000 1.116 29 S HN 0.825 nan 8.310 nan 0.000 0.472 30 D N 1.177 121.625 120.400 0.081 0.000 2.104 30 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 30 D C 2.122 178.471 176.300 0.082 0.000 0.994 30 D CA 2.618 56.661 54.000 0.071 0.000 0.830 30 D CB -0.262 40.561 40.800 0.038 0.000 0.959 30 D HN 0.810 nan 8.370 nan 0.000 0.452 31 E N -0.093 120.158 120.200 0.084 0.000 2.058 31 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 31 E C 1.859 178.515 176.600 0.094 0.000 0.997 31 E CA 1.562 58.004 56.400 0.070 0.000 0.801 31 E CB -1.892 27.849 29.700 0.067 0.000 0.746 31 E HN 0.683 nan 8.360 nan 0.000 0.450 32 W N 0.245 121.535 121.300 -0.017 0.000 2.358 32 W HA -0.057 4.603 4.660 -0.000 0.000 0.303 32 W C 2.179 178.686 176.519 -0.019 0.000 1.208 32 W CA 2.011 59.345 57.345 -0.018 0.000 1.274 32 W CB -0.138 29.312 29.460 -0.016 0.000 1.138 32 W HN 0.269 nan 8.180 nan 0.000 0.515 33 I N -0.486 120.243 120.570 0.265 0.000 2.252 33 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 33 I C 2.069 178.160 176.117 -0.044 0.000 1.102 33 I CA 1.248 62.633 61.300 0.141 0.000 1.385 33 I CB -0.919 37.183 38.000 0.169 0.000 1.064 33 I HN -0.191 nan 8.210 nan 0.000 0.414 34 V N 0.178 120.070 119.914 -0.037 0.000 2.379 34 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 34 V C 2.476 178.496 176.094 -0.123 0.000 1.044 34 V CA 2.293 64.553 62.300 -0.066 0.000 1.036 34 V CB -0.952 30.849 31.823 -0.037 0.000 0.664 34 V HN 0.442 nan 8.190 nan 0.000 0.453 35 T N 0.306 114.760 114.554 -0.166 0.000 2.708 35 T HA -0.195 4.155 4.350 -0.000 0.000 0.266 35 T C 2.373 176.891 174.700 -0.305 0.000 1.037 35 T CA 2.349 64.320 62.100 -0.216 0.000 1.146 35 T CB -0.374 68.357 68.868 -0.228 0.000 0.865 35 T HN 0.626 nan 8.240 nan 0.000 0.435 36 R N 1.069 121.272 120.500 -0.496 0.000 2.093 36 R HA 0.044 4.384 4.340 -0.000 0.000 0.224 36 R C 2.481 178.597 176.300 -0.306 0.000 1.101 36 R CA 2.016 57.777 56.100 -0.565 0.000 0.979 36 R CB -1.446 28.159 30.300 -1.159 0.000 0.877 36 R HN 0.669 nan 8.270 nan 0.000 0.441 37 T N -6.133 108.285 114.554 -0.226 0.000 2.964 37 T HA 0.363 4.713 4.350 -0.000 0.000 0.250 37 T C 1.853 176.498 174.700 -0.091 0.000 0.982 37 T CA 1.216 63.243 62.100 -0.122 0.000 0.959 37 T CB 0.618 69.433 68.868 -0.089 0.000 1.141 37 T HN 1.473 nan 8.240 nan 0.000 0.494 38 G N 1.778 110.524 108.800 -0.090 0.000 2.179 38 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.260 38 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.260 38 G C 0.029 174.897 174.900 -0.053 0.000 0.977 38 G CA 0.219 45.279 45.100 -0.068 0.000 0.641 38 G HN 0.702 nan 8.290 nan 0.000 0.533 39 I N 0.125 120.666 120.570 -0.049 0.000 2.395 39 I HA 0.425 4.595 4.170 -0.000 0.000 0.289 39 I C 1.520 177.626 176.117 -0.018 0.000 1.023 39 I CA -0.462 60.818 61.300 -0.033 0.000 1.350 39 I CB 1.289 39.268 38.000 -0.035 0.000 1.409 39 I HN 0.059 nan 8.210 nan 0.000 0.507 40 R N 3.220 123.711 120.500 -0.015 0.000 2.310 40 R HA 0.290 4.630 4.340 -0.000 0.000 0.199 40 R C -0.185 176.104 176.300 -0.019 0.000 0.891 40 R CA 0.118 56.210 56.100 -0.012 0.000 1.060 40 R CB 0.735 31.027 30.300 -0.014 0.000 1.188 40 R HN 0.625 nan 8.270 nan 0.000 0.607 41 E N 0.390 120.574 120.200 -0.026 0.000 2.383 41 E HA 0.441 4.791 4.350 -0.000 0.000 0.275 41 E C -1.299 175.264 176.600 -0.062 0.000 0.918 41 E CA -0.867 55.495 56.400 -0.063 0.000 0.764 41 E CB 2.478 32.119 29.700 -0.098 0.000 1.252 41 E HN -0.103 nan 8.360 nan 0.000 0.449 42 R N 0.501 120.935 120.500 -0.110 0.000 2.740 42 R HA 0.426 4.766 4.340 -0.000 0.000 0.273 42 R C -0.952 175.229 176.300 -0.199 0.000 0.998 42 R CA -0.822 55.232 56.100 -0.077 0.000 0.900 42 R CB 1.208 31.515 30.300 0.013 0.000 1.223 42 R HN 0.440 nan 8.270 nan 0.000 0.466 43 H N 2.292 121.333 119.070 -0.048 0.000 2.502 43 H HA 0.363 4.918 4.556 -0.000 0.000 0.327 43 H C -0.206 175.105 175.328 -0.029 0.000 1.099 43 H CA -0.215 55.790 56.048 -0.072 0.000 1.323 43 H CB 1.364 31.029 29.762 -0.162 0.000 1.450 43 H HN 0.179 nan 8.280 nan 0.000 0.502 44 I N 2.175 122.791 120.570 0.076 0.000 2.389 44 I HA 0.199 4.369 4.170 -0.000 0.000 0.288 44 I C 0.733 176.894 176.117 0.074 0.000 0.999 44 I CA -0.847 60.493 61.300 0.066 0.000 1.129 44 I CB 0.924 38.949 38.000 0.042 0.000 1.288 44 I HN 0.557 nan 8.210 nan 0.000 0.444 45 A N 5.060 127.930 122.820 0.084 0.000 2.511 45 A HA 0.535 4.855 4.320 -0.000 0.000 0.242 45 A C 0.719 178.351 177.584 0.081 0.000 1.069 45 A CA -0.049 52.047 52.037 0.098 0.000 0.763 45 A CB 0.158 19.220 19.000 0.103 0.000 1.001 45 A HN 0.909 nan 8.150 nan 0.000 0.498 46 A N 3.917 126.790 122.820 0.088 0.000 2.366 46 A HA 0.537 4.857 4.320 -0.000 0.000 0.249 46 A C -1.040 176.577 177.584 0.055 0.000 1.084 46 A CA -1.029 51.048 52.037 0.067 0.000 0.794 46 A CB -0.401 18.642 19.000 0.071 0.000 1.034 46 A HN 0.624 nan 8.150 nan 0.000 0.491 47 P HA -0.206 nan 4.420 nan 0.000 0.218 47 P C 0.797 178.116 177.300 0.031 0.000 1.152 47 P CA 1.942 65.061 63.100 0.033 0.000 0.857 47 P CB -0.056 31.660 31.700 0.026 0.000 0.787 48 N N -1.144 117.576 118.700 0.033 0.000 2.383 48 N HA -0.035 4.705 4.740 -0.000 0.000 0.192 48 N C 0.097 175.625 175.510 0.030 0.000 1.141 48 N CA 0.334 53.400 53.050 0.027 0.000 0.851 48 N CB -0.498 38.002 38.487 0.021 0.000 0.976 48 N HN 0.222 nan 8.380 nan 0.000 0.465 49 E N 0.010 120.237 120.200 0.046 0.000 2.214 49 E HA 0.408 4.758 4.350 -0.000 0.000 0.274 49 E C -0.248 176.383 176.600 0.053 0.000 0.977 49 E CA -0.597 55.836 56.400 0.056 0.000 0.827 49 E CB 1.520 31.280 29.700 0.100 0.000 1.130 49 E HN 0.389 nan 8.360 nan 0.000 0.394 50 T N -2.699 111.885 114.554 0.049 0.000 2.812 50 T HA 0.199 4.548 4.350 -0.000 0.000 0.294 50 T C 0.951 175.686 174.700 0.060 0.000 1.159 50 T CA -0.776 61.354 62.100 0.050 0.000 1.008 50 T CB 0.862 69.756 68.868 0.044 0.000 1.289 50 T HN 0.107 nan 8.240 nan 0.000 0.514 51 V N 1.243 121.193 119.914 0.061 0.000 2.380 51 V HA -0.182 3.938 4.120 -0.000 0.000 0.251 51 V C 2.828 178.962 176.094 0.066 0.000 1.063 51 V CA 2.689 65.029 62.300 0.067 0.000 1.055 51 V CB -1.089 30.771 31.823 0.061 0.000 0.657 51 V HN 0.987 nan 8.190 nan 0.000 0.455 52 S N -0.197 115.536 115.700 0.056 0.000 2.362 52 S HA -0.160 4.310 4.470 -0.000 0.000 0.221 52 S C 2.214 176.848 174.600 0.056 0.000 1.032 52 S CA 1.690 59.921 58.200 0.051 0.000 0.973 52 S CB -0.405 62.811 63.200 0.027 0.000 0.849 52 S HN 0.871 nan 8.310 nan 0.000 0.465 53 T N 1.154 115.721 114.554 0.022 0.000 2.746 53 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 53 T C 1.808 176.503 174.700 -0.008 0.000 1.039 53 T CA 1.178 63.282 62.100 0.006 0.000 1.142 53 T CB -0.500 68.349 68.868 -0.031 0.000 0.866 53 T HN 0.232 nan 8.240 nan 0.000 0.444 54 M N 1.026 120.616 119.600 -0.017 0.000 2.099 54 M HA 0.102 4.582 4.480 -0.000 0.000 0.262 54 M C 2.918 179.225 176.300 0.012 0.000 1.067 54 M CA 1.772 57.047 55.300 -0.041 0.000 1.124 54 M CB -0.975 31.718 32.600 0.155 0.000 1.353 54 M HN 0.529 nan 8.290 nan 0.000 0.410 55 G N 0.096 108.936 108.800 0.068 0.000 2.442 55 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 55 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 55 G C 1.345 176.292 174.900 0.079 0.000 1.141 55 G CA 0.648 45.795 45.100 0.078 0.000 0.763 55 G HN 0.425 nan 8.290 nan 0.000 0.554 56 F N 1.689 121.604 119.950 -0.058 0.000 2.134 56 F HA -0.044 4.483 4.527 -0.000 0.000 0.299 56 F C 2.579 178.325 175.800 -0.090 0.000 1.097 56 F CA 1.843 59.801 58.000 -0.069 0.000 1.264 56 F CB 0.040 38.992 39.000 -0.079 0.000 1.001 56 F HN 0.088 nan 8.300 nan 0.000 0.479 57 E N 0.728 120.790 120.200 -0.230 0.000 2.077 57 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 57 E C 2.464 178.942 176.600 -0.204 0.000 0.989 57 E CA 1.220 57.412 56.400 -0.346 0.000 0.800 57 E CB -0.943 28.453 29.700 -0.507 0.000 0.746 57 E HN 0.500 nan 8.360 nan 0.000 0.452 58 A N 1.461 124.231 122.820 -0.083 0.000 1.933 58 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 58 A C 2.400 179.945 177.584 -0.065 0.000 1.175 58 A CA 2.022 54.044 52.037 -0.025 0.000 0.628 58 A CB -0.498 18.518 19.000 0.026 0.000 0.814 58 A HN 0.265 nan 8.150 nan 0.000 0.444 59 A N -0.931 121.831 122.820 -0.096 0.000 1.873 59 A HA -0.048 4.272 4.320 -0.000 0.000 0.215 59 A C 2.287 179.780 177.584 -0.152 0.000 1.186 59 A CA 2.203 54.187 52.037 -0.088 0.000 0.616 59 A CB -1.401 17.564 19.000 -0.057 0.000 0.823 59 A HN 0.413 nan 8.150 nan 0.000 0.442 60 T N 0.125 114.500 114.554 -0.298 0.000 2.653 60 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 60 T C 2.015 176.608 174.700 -0.178 0.000 1.035 60 T CA 2.040 63.953 62.100 -0.312 0.000 1.154 60 T CB -0.307 68.249 68.868 -0.520 0.000 0.862 60 T HN 0.543 nan 8.240 nan 0.000 0.441 61 R N 0.687 121.100 120.500 -0.146 0.000 2.115 61 R HA 0.176 4.516 4.340 -0.000 0.000 0.226 61 R C 2.783 179.048 176.300 -0.058 0.000 1.100 61 R CA 1.025 57.074 56.100 -0.085 0.000 0.980 61 R CB -0.328 29.936 30.300 -0.060 0.000 0.875 61 R HN 0.376 nan 8.270 nan 0.000 0.445 62 A N 0.909 123.699 122.820 -0.050 0.000 1.968 62 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 62 A C 2.061 179.630 177.584 -0.025 0.000 1.169 62 A CA 0.952 52.979 52.037 -0.018 0.000 0.638 62 A CB -0.281 18.725 19.000 0.010 0.000 0.812 62 A HN 0.153 nan 8.150 nan 0.000 0.446 63 I N -0.525 120.013 120.570 -0.053 0.000 2.353 63 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 63 I C 2.486 178.563 176.117 -0.065 0.000 1.119 63 I CA 1.540 62.801 61.300 -0.066 0.000 1.417 63 I CB -0.186 37.766 38.000 -0.081 0.000 1.078 63 I HN 0.423 nan 8.210 nan 0.000 0.421 64 E N 1.587 121.749 120.200 -0.064 0.000 2.038 64 E HA -0.302 4.048 4.350 -0.000 0.000 0.195 64 E C 2.238 178.815 176.600 -0.037 0.000 1.000 64 E CA 1.919 58.287 56.400 -0.053 0.000 0.803 64 E CB -0.356 29.312 29.700 -0.055 0.000 0.750 64 E HN 0.372 nan 8.360 nan 0.000 0.448 65 M N -0.464 119.119 119.600 -0.028 0.000 2.159 65 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 65 M C 2.095 178.392 176.300 -0.004 0.000 1.063 65 M CA 1.897 57.189 55.300 -0.013 0.000 1.110 65 M CB -0.155 32.442 32.600 -0.005 0.000 1.374 65 M HN 0.257 nan 8.290 nan 0.000 0.411 66 A N -0.191 122.623 122.820 -0.010 0.000 1.969 66 A HA 0.087 4.406 4.320 -0.000 0.000 0.218 66 A C 1.850 179.410 177.584 -0.040 0.000 1.169 66 A CA 1.516 53.546 52.037 -0.011 0.000 0.635 66 A CB -1.183 17.801 19.000 -0.026 0.000 0.810 66 A HN 0.835 nan 8.150 nan 0.000 0.445 67 G N -0.873 107.893 108.800 -0.056 0.000 2.148 67 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.254 67 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.254 67 G C 0.306 175.147 174.900 -0.097 0.000 0.981 67 G CA 0.449 45.514 45.100 -0.059 0.000 0.670 67 G HN 1.383 nan 8.290 nan 0.000 0.528 68 I N -2.676 117.795 120.570 -0.165 0.000 2.834 68 I HA 0.790 4.959 4.170 -0.000 0.000 0.305 68 I C 0.221 176.236 176.117 -0.171 0.000 1.008 68 I CA -1.260 59.888 61.300 -0.253 0.000 1.273 68 I CB 0.762 38.431 38.000 -0.552 0.000 1.432 68 I HN -0.135 nan 8.210 nan 0.000 0.557 69 E N 2.653 122.762 120.200 -0.152 0.000 2.331 69 E HA 0.083 4.433 4.350 -0.000 0.000 0.272 69 E C 0.460 177.003 176.600 -0.095 0.000 1.036 69 E CA -0.342 56.002 56.400 -0.093 0.000 0.864 69 E CB 1.294 30.960 29.700 -0.056 0.000 1.035 69 E HN 0.677 nan 8.360 nan 0.000 0.408 70 K N 1.128 121.494 120.400 -0.057 0.000 2.283 70 K HA -0.141 4.179 4.320 -0.000 0.000 0.202 70 K C 0.533 177.123 176.600 -0.016 0.000 1.048 70 K CA 1.353 57.618 56.287 -0.038 0.000 0.948 70 K CB 0.014 32.506 32.500 -0.014 0.000 0.742 70 K HN 0.249 nan 8.250 nan 0.000 0.458 71 D N 1.205 121.599 120.400 -0.010 0.000 2.363 71 D HA -0.120 4.520 4.640 -0.000 0.000 0.226 71 D C 1.330 177.642 176.300 0.019 0.000 1.020 71 D CA 0.605 54.609 54.000 0.007 0.000 0.892 71 D CB 0.032 40.837 40.800 0.008 0.000 0.900 71 D HN 0.381 nan 8.370 nan 0.000 0.531 72 Q N -0.233 119.571 119.800 0.007 0.000 2.425 72 Q HA 0.223 4.563 4.340 -0.000 0.000 0.204 72 Q C 0.390 176.465 176.000 0.125 0.000 0.933 72 Q CA -0.084 55.757 55.803 0.062 0.000 0.939 72 Q CB 0.595 29.325 28.738 -0.014 0.000 1.044 72 Q HN 0.391 nan 8.270 nan 0.000 0.513 73 I N 0.510 121.116 120.570 0.060 0.000 2.533 73 I HA 0.004 4.174 4.170 -0.000 0.000 0.284 73 I C 1.127 177.287 176.117 0.073 0.000 1.109 73 I CA 0.160 61.509 61.300 0.082 0.000 1.412 73 I CB 1.085 39.106 38.000 0.035 0.000 1.396 73 I HN 0.118 nan 8.210 nan 0.000 0.543 74 G N 6.667 115.514 108.800 0.079 0.000 3.192 74 G HA2 0.365 4.325 3.960 -0.000 0.000 0.239 74 G HA3 0.365 4.325 3.960 -0.000 0.000 0.239 74 G C -0.287 174.605 174.900 -0.012 0.000 1.084 74 G CA 0.160 45.282 45.100 0.035 0.000 0.784 74 G HN 0.403 nan 8.290 nan 0.000 0.540 75 L N 0.218 121.429 121.223 -0.019 0.000 2.591 75 L HA 0.645 4.985 4.340 -0.000 0.000 0.257 75 L C -1.975 174.855 176.870 -0.066 0.000 0.935 75 L CA -0.802 53.994 54.840 -0.073 0.000 0.873 75 L CB 2.001 43.970 42.059 -0.149 0.000 1.397 75 L HN -0.030 nan 8.230 nan 0.000 0.414 76 I N 4.932 125.444 120.570 -0.097 0.000 2.466 76 I HA 0.645 4.815 4.170 -0.000 0.000 0.289 76 I C -1.039 174.914 176.117 -0.273 0.000 1.026 76 I CA -0.887 60.343 61.300 -0.117 0.000 1.078 76 I CB 2.059 40.026 38.000 -0.055 0.000 1.249 76 I HN 0.290 nan 8.210 nan 0.000 0.429 77 V N 6.840 126.573 119.914 -0.303 0.000 2.483 77 V HA 0.433 4.553 4.120 -0.000 0.000 0.297 77 V C -0.278 175.676 176.094 -0.234 0.000 1.027 77 V CA -0.731 61.273 62.300 -0.493 0.000 0.855 77 V CB 2.144 33.633 31.823 -0.557 0.000 0.995 77 V HN 0.387 nan 8.190 nan 0.000 0.424 78 V N 3.893 123.695 119.914 -0.188 0.000 2.384 78 V HA 0.684 4.803 4.120 -0.000 0.000 0.287 78 V C 0.530 176.618 176.094 -0.011 0.000 1.020 78 V CA -0.543 61.731 62.300 -0.043 0.000 0.850 78 V CB 1.744 33.566 31.823 -0.002 0.000 0.987 78 V HN 0.989 nan 8.190 nan 0.000 0.436 79 A N 3.841 126.692 122.820 0.051 0.000 2.310 79 A HA 0.707 5.027 4.320 -0.000 0.000 0.300 79 A C 0.156 177.792 177.584 0.087 0.000 1.269 79 A CA -0.072 52.012 52.037 0.077 0.000 0.909 79 A CB 0.525 19.606 19.000 0.134 0.000 1.144 79 A HN 0.810 nan 8.150 nan 0.000 0.540 80 T N 0.552 115.142 114.554 0.061 0.000 2.932 80 T HA 0.547 4.897 4.350 -0.000 0.000 0.318 80 T C 0.283 175.005 174.700 0.036 0.000 1.265 80 T CA 0.299 62.432 62.100 0.056 0.000 1.036 80 T CB 1.318 70.221 68.868 0.057 0.000 1.209 80 T HN 0.937 nan 8.240 nan 0.000 0.484 81 T N -0.460 114.110 114.554 0.027 0.000 3.231 81 T HA 0.293 4.643 4.350 -0.000 0.000 0.292 81 T C 0.734 175.436 174.700 0.003 0.000 1.001 81 T CA 0.250 62.356 62.100 0.010 0.000 0.920 81 T CB -0.200 68.666 68.868 -0.003 0.000 1.140 81 T HN 0.645 nan 8.240 nan 0.000 0.525 82 S N -0.019 115.688 115.700 0.013 0.000 2.977 82 S HA 0.709 5.179 4.470 -0.000 0.000 0.250 82 S C 0.571 175.177 174.600 0.011 0.000 1.005 82 S CA -0.398 57.805 58.200 0.004 0.000 1.081 82 S CB 0.003 63.206 63.200 0.004 0.000 1.018 82 S HN 0.665 nan 8.310 nan 0.000 0.539 83 A N 1.804 124.635 122.820 0.019 0.000 2.366 83 A HA 0.560 4.880 4.320 -0.000 0.000 0.249 83 A C 1.609 179.195 177.584 0.003 0.000 1.084 83 A CA 0.230 52.286 52.037 0.030 0.000 0.794 83 A CB 0.061 19.091 19.000 0.051 0.000 1.034 83 A HN 0.658 nan 8.150 nan 0.000 0.491 84 T N -1.150 113.417 114.554 0.021 0.000 2.942 84 T HA 0.058 4.408 4.350 -0.000 0.000 0.265 84 T C 0.457 174.993 174.700 -0.273 0.000 1.062 84 T CA 1.534 63.590 62.100 -0.075 0.000 1.139 84 T CB -0.387 68.494 68.868 0.023 0.000 0.883 84 T HN 0.700 nan 8.240 nan 0.000 0.468 85 H N -0.931 118.113 119.070 -0.044 0.000 2.679 85 H HA 0.758 5.314 4.556 -0.000 0.000 0.360 85 H C 0.896 176.178 175.328 -0.077 0.000 1.105 85 H CA -0.239 55.758 56.048 -0.085 0.000 1.196 85 H CB 1.820 31.537 29.762 -0.076 0.000 1.636 85 H HN 0.098 nan 8.280 nan 0.000 0.531 86 A N 3.101 125.887 122.820 -0.057 0.000 1.898 86 A HA 0.046 4.366 4.320 -0.000 0.000 0.216 86 A C 0.134 177.777 177.584 0.098 0.000 1.181 86 A CA 1.211 53.228 52.037 -0.033 0.000 0.620 86 A CB -0.380 18.546 19.000 -0.124 0.000 0.819 86 A HN 0.546 nan 8.150 nan 0.000 0.442 87 F N -2.190 117.816 119.950 0.094 0.000 2.581 87 F HA 0.685 5.212 4.527 -0.000 0.000 0.311 87 F C -3.003 172.835 175.800 0.062 0.000 1.113 87 F CA -3.263 54.778 58.000 0.069 0.000 0.935 87 F CB 0.646 39.671 39.000 0.041 0.000 1.232 87 F HN -0.183 nan 8.300 nan 0.000 0.445 88 P HA 0.138 nan 4.420 nan 0.000 0.268 88 P C -0.174 177.206 177.300 0.134 0.000 1.205 88 P CA -0.175 63.015 63.100 0.150 0.000 0.771 88 P CB 1.348 33.064 31.700 0.026 0.000 0.858 89 S N 1.464 117.252 115.700 0.147 0.000 2.587 89 S HA 0.209 4.679 4.470 -0.000 0.000 0.260 89 S C 1.547 176.197 174.600 0.083 0.000 1.353 89 S CA -0.008 58.266 58.200 0.123 0.000 0.995 89 S CB 0.298 63.577 63.200 0.132 0.000 0.912 89 S HN 0.564 nan 8.310 nan 0.000 0.568 90 A N 1.877 124.742 122.820 0.076 0.000 1.902 90 A HA 0.129 4.449 4.320 -0.000 0.000 0.217 90 A C 2.471 180.082 177.584 0.044 0.000 1.181 90 A CA 1.913 53.986 52.037 0.059 0.000 0.623 90 A CB -1.776 17.259 19.000 0.059 0.000 0.818 90 A HN 1.413 nan 8.150 nan 0.000 0.443 91 A N -0.851 121.992 122.820 0.038 0.000 1.892 91 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 91 A C 2.340 179.940 177.584 0.028 0.000 1.188 91 A CA 1.849 53.898 52.037 0.019 0.000 0.631 91 A CB -1.399 17.593 19.000 -0.013 0.000 0.822 91 A HN 0.612 nan 8.150 nan 0.000 0.447 92 C N -0.991 118.333 119.300 0.040 0.000 2.429 92 C HA -0.136 4.323 4.460 -0.000 0.000 0.277 92 C C 2.953 177.949 174.990 0.010 0.000 1.262 92 C CA 1.255 60.291 59.018 0.030 0.000 1.733 92 C CB -1.447 26.318 27.740 0.041 0.000 2.010 92 C HN 0.689 nan 8.230 nan 0.000 0.483 93 Q N 0.153 119.956 119.800 0.004 0.000 2.079 93 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 93 Q C 2.079 178.066 176.000 -0.022 0.000 0.974 93 Q CA 1.376 57.165 55.803 -0.024 0.000 0.840 93 Q CB -0.191 28.532 28.738 -0.025 0.000 0.898 93 Q HN 0.681 nan 8.270 nan 0.000 0.430 94 I N 0.649 121.230 120.570 0.018 0.000 2.315 94 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 94 I C 2.690 178.850 176.117 0.072 0.000 1.117 94 I CA 1.055 62.395 61.300 0.065 0.000 1.404 94 I CB -0.261 37.796 38.000 0.096 0.000 1.071 94 I HN 0.311 nan 8.210 nan 0.000 0.419 95 Q N 0.334 120.158 119.800 0.041 0.000 2.061 95 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 95 Q C 2.370 178.383 176.000 0.021 0.000 0.984 95 Q CA 2.377 58.201 55.803 0.035 0.000 0.846 95 Q CB -0.103 28.648 28.738 0.022 0.000 0.902 95 Q HN 0.401 nan 8.270 nan 0.000 0.421 96 S N -0.331 115.365 115.700 -0.007 0.000 2.359 96 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 96 S C 1.988 176.551 174.600 -0.061 0.000 1.035 96 S CA 1.545 59.726 58.200 -0.032 0.000 1.018 96 S CB -0.168 63.003 63.200 -0.049 0.000 0.876 96 S HN 0.409 nan 8.310 nan 0.000 0.448 97 M N 0.599 120.132 119.600 -0.112 0.000 2.108 97 M HA -0.067 4.413 4.480 -0.000 0.000 0.261 97 M C 1.953 178.214 176.300 -0.065 0.000 1.066 97 M CA 1.427 56.555 55.300 -0.286 0.000 1.107 97 M CB -0.465 31.780 32.600 -0.591 0.000 1.356 97 M HN 0.310 nan 8.290 nan 0.000 0.406 98 L N -0.271 121.052 121.223 0.166 0.000 2.456 98 L HA -0.034 4.306 4.340 -0.000 0.000 0.224 98 L C 1.202 178.140 176.870 0.113 0.000 1.148 98 L CA 0.445 55.430 54.840 0.242 0.000 0.825 98 L CB -0.954 41.207 42.059 0.169 0.000 0.937 98 L HN 0.660 nan 8.230 nan 0.000 0.450 99 G N 1.501 110.332 108.800 0.052 0.000 2.246 99 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.273 99 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.273 99 G C 0.124 175.038 174.900 0.023 0.000 1.055 99 G CA 0.640 45.755 45.100 0.024 0.000 0.851 99 G HN 0.518 nan 8.290 nan 0.000 0.500 100 I N -3.112 117.472 120.570 0.024 0.000 2.846 100 I HA 0.986 5.156 4.170 -0.000 0.000 0.307 100 I C -0.288 175.837 176.117 0.013 0.000 1.053 100 I CA -1.583 59.728 61.300 0.019 0.000 1.050 100 I CB 2.407 40.421 38.000 0.022 0.000 1.239 100 I HN 0.218 nan 8.210 nan 0.000 0.439 101 K N 2.328 122.734 120.400 0.011 0.000 2.523 101 K HA 0.793 5.113 4.320 -0.000 0.000 0.257 101 K C -0.039 176.566 176.600 0.008 0.000 0.932 101 K CA -0.377 55.915 56.287 0.008 0.000 0.812 101 K CB 2.123 34.625 32.500 0.003 0.000 1.326 101 K HN 1.058 nan 8.250 nan 0.000 0.433 102 G N 1.039 109.844 108.800 0.008 0.000 2.561 102 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.203 102 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.203 102 G C 0.333 175.237 174.900 0.007 0.000 1.101 102 G CA -0.261 44.843 45.100 0.007 0.000 0.711 102 G HN 1.290 nan 8.290 nan 0.000 0.511 103 C N 3.232 122.538 119.300 0.009 0.000 2.676 103 C HA 0.646 5.106 4.460 -0.000 0.000 0.416 103 C C -1.087 173.907 174.990 0.007 0.000 1.299 103 C CA -1.443 57.578 59.018 0.004 0.000 2.048 103 C CB 0.784 28.528 27.740 0.006 0.000 2.713 103 C HN 0.563 nan 8.230 nan 0.000 0.624 104 P HA 0.348 nan 4.420 nan 0.000 0.265 104 P C -0.497 176.841 177.300 0.063 0.000 1.193 104 P CA 0.768 63.889 63.100 0.036 0.000 0.765 104 P CB 0.604 32.310 31.700 0.009 0.000 0.823 105 A N 3.790 126.682 122.820 0.119 0.000 2.402 105 A HA 0.752 5.072 4.320 -0.000 0.000 0.291 105 A C -0.967 176.742 177.584 0.209 0.000 1.051 105 A CA -0.526 51.562 52.037 0.085 0.000 0.716 105 A CB 0.700 19.725 19.000 0.042 0.000 1.223 105 A HN 0.509 nan 8.150 nan 0.000 0.425 106 F N -0.208 119.740 119.950 -0.002 0.000 2.668 106 F HA 0.804 5.331 4.527 -0.000 0.000 0.309 106 F C -1.323 174.495 175.800 0.030 0.000 1.117 106 F CA -1.220 56.789 58.000 0.016 0.000 0.951 106 F CB 0.995 40.002 39.000 0.012 0.000 1.323 106 F HN 0.304 nan 8.300 nan 0.000 0.451 107 D N 1.401 121.911 120.400 0.182 0.000 2.181 107 D HA 0.594 5.234 4.640 -0.000 0.000 0.248 107 D C -0.873 175.537 176.300 0.183 0.000 1.020 107 D CA -0.296 53.758 54.000 0.090 0.000 0.891 107 D CB 2.387 43.245 40.800 0.096 0.000 1.187 107 D HN 0.488 nan 8.370 nan 0.000 0.443 108 V N 0.960 120.931 119.914 0.095 0.000 2.495 108 V HA 0.660 4.780 4.120 -0.000 0.000 0.298 108 V C -0.298 175.825 176.094 0.047 0.000 1.031 108 V CA -0.856 61.518 62.300 0.123 0.000 0.871 108 V CB 1.717 33.616 31.823 0.127 0.000 0.988 108 V HN 0.699 nan 8.190 nan 0.000 0.432 109 A N 3.944 126.772 122.820 0.013 0.000 2.273 109 A HA 0.802 5.122 4.320 -0.000 0.000 0.320 109 A C 0.370 177.863 177.584 -0.152 0.000 1.358 109 A CA 0.150 52.163 52.037 -0.040 0.000 0.910 109 A CB 0.848 19.839 19.000 -0.015 0.000 1.159 109 A HN 1.399 nan 8.150 nan 0.000 0.526 110 A N 2.330 125.027 122.820 -0.204 0.000 2.573 110 A HA 0.687 5.007 4.320 -0.000 0.000 0.269 110 A C 0.896 178.358 177.584 -0.203 0.000 0.901 110 A CA 0.923 52.734 52.037 -0.376 0.000 1.066 110 A CB -1.070 17.368 19.000 -0.937 0.000 1.221 110 A HN 2.745 nan 8.150 nan 0.000 0.483 111 A N -1.180 121.579 122.820 -0.101 0.000 5.584 111 A HA -0.353 3.967 4.320 -0.000 0.000 0.303 111 A C 1.718 179.281 177.584 -0.035 0.000 1.923 111 A CA 1.279 53.286 52.037 -0.050 0.000 0.717 111 A CB -2.025 16.947 19.000 -0.047 0.000 1.281 111 A HN 1.370 nan 8.150 nan 0.000 0.379 112 C N -0.083 119.185 119.300 -0.055 0.000 2.419 112 C HA 0.259 4.718 4.460 -0.000 0.000 0.283 112 C C 2.919 177.791 174.990 -0.198 0.000 1.373 112 C CA 1.377 60.311 59.018 -0.140 0.000 1.781 112 C CB -1.854 25.723 27.740 -0.271 0.000 1.886 112 C HN 1.421 nan 8.230 nan 0.000 0.520 113 A N 0.691 123.454 122.820 -0.094 0.000 2.238 113 A HA 0.357 4.677 4.320 -0.000 0.000 0.208 113 A C 2.182 179.879 177.584 0.189 0.000 1.177 113 A CA 1.008 53.087 52.037 0.070 0.000 0.804 113 A CB -0.677 18.421 19.000 0.163 0.000 0.823 113 A HN 0.518 nan 8.150 nan 0.000 0.482 114 G N -0.045 108.814 108.800 0.100 0.000 2.529 114 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.219 114 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.219 114 G C 1.361 176.390 174.900 0.215 0.000 1.177 114 G CA 1.358 46.532 45.100 0.123 0.000 0.773 114 G HN 0.545 nan 8.290 nan 0.000 0.573 115 F N 2.599 122.615 119.950 0.110 0.000 2.171 115 F HA -0.141 4.386 4.527 -0.000 0.000 0.300 115 F C 3.050 178.923 175.800 0.122 0.000 1.090 115 F CA 2.312 60.376 58.000 0.107 0.000 1.293 115 F CB -0.448 38.614 39.000 0.103 0.000 1.013 115 F HN 0.252 nan 8.300 nan 0.000 0.486 116 T N -2.503 112.159 114.554 0.178 0.000 2.867 116 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 116 T C 1.814 176.487 174.700 -0.045 0.000 1.057 116 T CA 1.443 63.576 62.100 0.055 0.000 1.136 116 T CB -1.090 67.865 68.868 0.146 0.000 0.874 116 T HN 0.368 nan 8.240 nan 0.000 0.466 117 Y N 2.056 122.324 120.300 -0.054 0.000 2.109 117 Y HA 0.196 4.745 4.550 -0.000 0.000 0.285 117 Y C 3.146 178.993 175.900 -0.087 0.000 1.131 117 Y CA 1.080 59.147 58.100 -0.055 0.000 1.121 117 Y CB -0.973 37.474 38.460 -0.021 0.000 0.987 117 Y HN 0.292 nan 8.280 nan 0.000 0.495 118 A N -0.289 122.553 122.820 0.036 0.000 1.908 118 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 118 A C 2.219 179.691 177.584 -0.188 0.000 1.181 118 A CA 1.909 53.895 52.037 -0.085 0.000 0.627 118 A CB -1.211 17.711 19.000 -0.129 0.000 0.818 118 A HN 0.495 nan 8.150 nan 0.000 0.445 119 L N -0.567 120.437 121.223 -0.365 0.000 2.083 119 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 119 L C 2.648 179.416 176.870 -0.170 0.000 1.083 119 L CA 2.291 56.918 54.840 -0.355 0.000 0.752 119 L CB -0.444 41.293 42.059 -0.536 0.000 0.899 119 L HN 0.352 nan 8.230 nan 0.000 0.433 120 S N -1.405 114.204 115.700 -0.152 0.000 2.368 120 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 120 S C 1.934 176.497 174.600 -0.062 0.000 1.030 120 S CA 1.526 59.650 58.200 -0.126 0.000 0.999 120 S CB -0.348 62.735 63.200 -0.195 0.000 0.844 120 S HN 0.321 nan 8.310 nan 0.000 0.459 121 V N 2.026 121.939 119.914 -0.002 0.000 2.295 121 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 121 V C 2.845 179.059 176.094 0.199 0.000 1.049 121 V CA 1.852 64.225 62.300 0.121 0.000 1.024 121 V CB -1.339 30.627 31.823 0.237 0.000 0.648 121 V HN 0.607 nan 8.190 nan 0.000 0.447 122 A N -0.028 122.859 122.820 0.113 0.000 1.933 122 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 122 A C 2.039 179.687 177.584 0.106 0.000 1.175 122 A CA 2.024 54.136 52.037 0.126 0.000 0.628 122 A CB -0.721 18.284 19.000 0.008 0.000 0.814 122 A HN 0.594 nan 8.150 nan 0.000 0.444 123 D N -0.602 119.815 120.400 0.027 0.000 2.133 123 D HA -0.194 4.446 4.640 -0.000 0.000 0.195 123 D C 2.050 178.345 176.300 -0.007 0.000 0.997 123 D CA 1.658 55.658 54.000 0.000 0.000 0.840 123 D CB -0.078 40.700 40.800 -0.037 0.000 0.947 123 D HN 0.381 nan 8.370 nan 0.000 0.452 124 Q N -0.707 119.076 119.800 -0.029 0.000 2.084 124 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 124 Q C 2.322 178.242 176.000 -0.132 0.000 0.978 124 Q CA 1.195 56.927 55.803 -0.118 0.000 0.844 124 Q CB -0.828 27.789 28.738 -0.201 0.000 0.898 124 Q HN 0.549 nan 8.270 nan 0.000 0.426 125 Y N 0.266 120.555 120.300 -0.019 0.000 2.242 125 Y HA -0.147 4.403 4.550 -0.000 0.000 0.291 125 Y C 2.504 178.386 175.900 -0.030 0.000 1.137 125 Y CA 0.839 58.931 58.100 -0.012 0.000 1.181 125 Y CB -0.254 38.217 38.460 0.018 0.000 0.989 125 Y HN -0.130 nan 8.280 nan 0.000 0.527 126 V N -0.067 119.918 119.914 0.118 0.000 2.379 126 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 126 V C 2.022 178.105 176.094 -0.018 0.000 1.044 126 V CA 1.727 64.047 62.300 0.034 0.000 1.036 126 V CB -0.482 31.354 31.823 0.020 0.000 0.664 126 V HN 0.316 nan 8.190 nan 0.000 0.453 127 K N 1.043 121.419 120.400 -0.040 0.000 2.147 127 K HA -0.137 4.182 4.320 -0.000 0.000 0.205 127 K C 2.268 178.804 176.600 -0.106 0.000 1.049 127 K CA 1.656 57.884 56.287 -0.098 0.000 0.936 127 K CB -0.310 32.120 32.500 -0.118 0.000 0.722 127 K HN 0.618 nan 8.250 nan 0.000 0.446 128 S N -0.439 115.212 115.700 -0.081 0.000 2.522 128 S HA 0.020 4.490 4.470 -0.000 0.000 0.227 128 S C 1.467 176.037 174.600 -0.051 0.000 0.986 128 S CA 0.665 58.818 58.200 -0.079 0.000 0.929 128 S CB -0.020 63.125 63.200 -0.093 0.000 0.769 128 S HN 0.450 nan 8.310 nan 0.000 0.529 129 G N 0.386 109.163 108.800 -0.039 0.000 2.143 129 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.249 129 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.249 129 G C 0.861 175.757 174.900 -0.006 0.000 0.981 129 G CA 0.191 45.271 45.100 -0.033 0.000 0.665 129 G HN 1.218 nan 8.290 nan 0.000 0.528 130 A N -1.208 121.632 122.820 0.032 0.000 1.975 130 A HA 0.618 4.937 4.320 -0.000 0.000 0.215 130 A C 1.053 178.672 177.584 0.058 0.000 1.170 130 A CA 1.747 53.825 52.037 0.069 0.000 0.656 130 A CB 0.418 19.513 19.000 0.158 0.000 0.821 130 A HN 1.136 nan 8.150 nan 0.000 0.449 131 V N -0.246 119.699 119.914 0.051 0.000 2.577 131 V HA 0.246 4.366 4.120 -0.000 0.000 0.303 131 V C 0.816 176.884 176.094 -0.043 0.000 1.042 131 V CA -0.655 61.656 62.300 0.019 0.000 0.872 131 V CB 1.750 33.596 31.823 0.037 0.000 0.998 131 V HN 0.477 nan 8.190 nan 0.000 0.423 132 K N 3.093 123.431 120.400 -0.103 0.000 2.067 132 K HA 0.132 4.452 4.320 -0.000 0.000 0.203 132 K C -0.473 175.856 176.600 -0.452 0.000 1.048 132 K CA 1.059 57.159 56.287 -0.312 0.000 0.954 132 K CB 0.219 32.479 32.500 -0.400 0.000 0.737 132 K HN 0.657 nan 8.250 nan 0.000 0.444 133 Y N -0.441 119.868 120.300 0.015 0.000 2.361 133 Y HA 0.521 5.071 4.550 -0.000 0.000 0.337 133 Y C -0.699 175.203 175.900 0.003 0.000 0.965 133 Y CA -1.291 56.816 58.100 0.012 0.000 1.091 133 Y CB 2.313 40.780 38.460 0.011 0.000 1.182 133 Y HN -0.027 nan 8.280 nan 0.000 0.450 134 A N 3.420 126.339 122.820 0.165 0.000 2.393 134 A HA 0.716 5.036 4.320 -0.000 0.000 0.306 134 A C -2.043 175.580 177.584 0.065 0.000 1.050 134 A CA -0.670 51.411 52.037 0.075 0.000 0.724 134 A CB 1.349 20.371 19.000 0.037 0.000 1.248 134 A HN 0.687 nan 8.150 nan 0.000 0.424 135 L N 3.154 124.394 121.223 0.029 0.000 2.272 135 L HA 0.676 5.016 4.340 -0.000 0.000 0.289 135 L C -1.006 175.868 176.870 0.007 0.000 1.032 135 L CA -0.116 54.741 54.840 0.028 0.000 0.810 135 L CB 1.468 43.538 42.059 0.019 0.000 1.205 135 L HN 0.403 nan 8.230 nan 0.000 0.422 136 V N 6.208 126.151 119.914 0.049 0.000 2.378 136 V HA 0.511 4.631 4.120 -0.000 0.000 0.288 136 V C -0.319 175.895 176.094 0.199 0.000 1.016 136 V CA -0.621 61.705 62.300 0.043 0.000 0.840 136 V CB 1.712 33.497 31.823 -0.062 0.000 0.994 136 V HN 0.534 nan 8.190 nan 0.000 0.431 137 V N 3.418 123.425 119.914 0.156 0.000 2.581 137 V HA 0.819 4.939 4.120 -0.000 0.000 0.303 137 V C 0.614 176.877 176.094 0.282 0.000 1.041 137 V CA -0.367 62.054 62.300 0.203 0.000 0.907 137 V CB 2.094 33.980 31.823 0.104 0.000 0.994 137 V HN 0.933 nan 8.190 nan 0.000 0.442 138 G N 1.600 110.575 108.800 0.292 0.000 2.605 138 G HA2 0.565 4.525 3.960 -0.000 0.000 0.304 138 G HA3 0.565 4.525 3.960 -0.000 0.000 0.304 138 G C -0.765 174.213 174.900 0.129 0.000 1.333 138 G CA -0.332 44.918 45.100 0.250 0.000 0.973 138 G HN 0.693 nan 8.290 nan 0.000 0.507 139 S N 1.976 117.748 115.700 0.120 0.000 2.614 139 S HA 0.644 5.114 4.470 -0.000 0.000 0.275 139 S C -1.886 172.770 174.600 0.093 0.000 1.161 139 S CA -0.768 57.492 58.200 0.100 0.000 0.969 139 S CB 1.788 65.044 63.200 0.093 0.000 1.059 139 S HN 0.503 nan 8.310 nan 0.000 0.482 140 D N 1.944 122.401 120.400 0.095 0.000 2.753 140 D HA 0.336 4.976 4.640 -0.000 0.000 0.224 140 D C -0.346 176.004 176.300 0.083 0.000 1.213 140 D CA -0.319 53.731 54.000 0.083 0.000 0.833 140 D CB 2.261 43.115 40.800 0.090 0.000 1.607 140 D HN 0.503 nan 8.370 nan 0.000 0.463 141 V N 0.593 120.544 119.914 0.062 0.000 2.802 141 V HA 0.273 4.393 4.120 -0.000 0.000 0.350 141 V C 1.592 177.709 176.094 0.037 0.000 1.233 141 V CA -0.399 61.938 62.300 0.061 0.000 1.337 141 V CB -0.251 31.604 31.823 0.054 0.000 1.497 141 V HN 0.487 nan 8.190 nan 0.000 0.616 142 L N 0.820 122.060 121.223 0.029 0.000 2.191 142 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 142 L C 2.865 179.706 176.870 -0.049 0.000 1.103 142 L CA 1.810 56.603 54.840 -0.079 0.000 0.769 142 L CB -0.603 41.329 42.059 -0.212 0.000 0.908 142 L HN 0.617 nan 8.230 nan 0.000 0.438 143 A N 0.400 123.270 122.820 0.084 0.000 1.940 143 A HA -0.260 4.059 4.320 -0.000 0.000 0.219 143 A C 2.439 180.063 177.584 0.067 0.000 1.176 143 A CA 1.789 53.896 52.037 0.116 0.000 0.631 143 A CB -0.580 18.499 19.000 0.132 0.000 0.814 143 A HN 0.373 nan 8.150 nan 0.000 0.446 144 R N -0.168 120.364 120.500 0.054 0.000 2.152 144 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 144 R C 1.962 178.296 176.300 0.057 0.000 1.117 144 R CA 1.958 58.088 56.100 0.050 0.000 0.981 144 R CB -0.404 29.921 30.300 0.043 0.000 0.870 144 R HN 0.627 nan 8.270 nan 0.000 0.451 145 T N -2.650 111.922 114.554 0.031 0.000 3.129 145 T HA 0.149 4.499 4.350 -0.000 0.000 0.251 145 T C 0.748 175.507 174.700 0.098 0.000 1.117 145 T CA -0.301 61.826 62.100 0.044 0.000 1.034 145 T CB -0.374 68.476 68.868 -0.030 0.000 0.968 145 T HN 0.110 nan 8.240 nan 0.000 0.526 146 C N 2.592 121.921 119.300 0.049 0.000 2.459 146 C HA 0.509 4.969 4.460 -0.000 0.000 0.374 146 C C 0.619 175.527 174.990 -0.137 0.000 1.241 146 C CA -0.867 58.157 59.018 0.009 0.000 2.352 146 C CB 0.549 28.315 27.740 0.044 0.000 2.490 146 C HN 0.544 nan 8.230 nan 0.000 0.583 147 D N 2.826 123.007 120.400 -0.365 0.000 2.343 147 D HA 0.150 4.790 4.640 -0.000 0.000 0.255 147 D C -1.227 174.924 176.300 -0.248 0.000 1.187 147 D CA -1.741 51.858 54.000 -0.668 0.000 0.875 147 D CB 0.938 41.407 40.800 -0.552 0.000 1.136 147 D HN 0.300 nan 8.370 nan 0.000 0.469 148 P HA -0.045 nan 4.420 nan 0.000 0.242 148 P C 0.693 177.957 177.300 -0.060 0.000 1.197 148 P CA 0.701 63.757 63.100 -0.074 0.000 0.765 148 P CB 0.028 31.701 31.700 -0.044 0.000 0.936 149 T N -5.048 109.457 114.554 -0.083 0.000 3.054 149 T HA 0.118 4.468 4.350 -0.000 0.000 0.255 149 T C 0.283 174.953 174.700 -0.050 0.000 1.035 149 T CA -0.187 61.879 62.100 -0.056 0.000 0.941 149 T CB -0.538 68.301 68.868 -0.048 0.000 1.026 149 T HN -0.111 nan 8.240 nan 0.000 0.533 150 D N 0.998 121.366 120.400 -0.053 0.000 2.411 150 D HA 0.538 5.177 4.640 -0.000 0.000 0.225 150 D C 1.574 177.874 176.300 0.001 0.000 1.156 150 D CA -0.169 53.817 54.000 -0.023 0.000 0.874 150 D CB 1.062 41.855 40.800 -0.013 0.000 1.034 150 D HN 0.211 nan 8.370 nan 0.000 0.502 151 R N 2.948 123.436 120.500 -0.019 0.000 2.091 151 R HA -0.075 4.265 4.340 -0.000 0.000 0.238 151 R C 2.167 178.491 176.300 0.040 0.000 1.136 151 R CA 1.882 57.967 56.100 -0.025 0.000 0.959 151 R CB -1.805 28.423 30.300 -0.120 0.000 0.856 151 R HN 0.570 nan 8.270 nan 0.000 0.437 152 G N 0.175 109.012 108.800 0.061 0.000 2.450 152 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 152 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 152 G C 1.857 176.858 174.900 0.169 0.000 1.130 152 G CA 2.152 47.331 45.100 0.132 0.000 0.760 152 G HN 0.693 nan 8.290 nan 0.000 0.557 153 T N -1.591 113.069 114.554 0.177 0.000 3.045 153 T HA 0.149 4.499 4.350 -0.000 0.000 0.239 153 T C 2.267 177.143 174.700 0.293 0.000 1.008 153 T CA 0.498 62.775 62.100 0.295 0.000 1.143 153 T CB -0.218 68.835 68.868 0.308 0.000 0.894 153 T HN -0.001 nan 8.240 nan 0.000 0.451 154 I N 3.061 123.739 120.570 0.180 0.000 2.423 154 I HA -0.004 4.166 4.170 -0.000 0.000 0.254 154 I C 2.061 178.251 176.117 0.121 0.000 1.151 154 I CA 0.601 61.987 61.300 0.144 0.000 1.421 154 I CB -0.441 37.598 38.000 0.064 0.000 1.079 154 I HN 0.559 nan 8.210 nan 0.000 0.431 155 I N -2.848 117.784 120.570 0.104 0.000 3.111 155 I HA -0.072 4.098 4.170 -0.000 0.000 0.272 155 I C 1.813 177.950 176.117 0.033 0.000 1.268 155 I CA 0.948 62.297 61.300 0.082 0.000 1.467 155 I CB -0.293 37.784 38.000 0.129 0.000 1.087 155 I HN -0.011 nan 8.210 nan 0.000 0.467 156 I N 0.609 121.167 120.570 -0.021 0.000 2.512 156 I HA 0.126 4.296 4.170 -0.000 0.000 0.247 156 I C 0.806 176.759 176.117 -0.274 0.000 1.094 156 I CA 0.672 61.825 61.300 -0.244 0.000 1.427 156 I CB -0.605 37.063 38.000 -0.553 0.000 1.149 156 I HN 0.066 nan 8.210 nan 0.000 0.438 157 F N 1.119 121.112 119.950 0.073 0.000 2.384 157 F HA 0.537 5.064 4.527 -0.000 0.000 0.338 157 F C 0.939 176.777 175.800 0.063 0.000 1.103 157 F CA -0.346 57.700 58.000 0.076 0.000 1.157 157 F CB 1.185 40.235 39.000 0.083 0.000 1.167 157 F HN -0.100 nan 8.300 nan 0.000 0.529 158 G N 1.083 110.039 108.800 0.260 0.000 2.714 158 G HA2 0.534 4.494 3.960 -0.000 0.000 0.292 158 G HA3 0.534 4.494 3.960 -0.000 0.000 0.292 158 G C -1.792 173.210 174.900 0.171 0.000 1.308 158 G CA -0.773 44.430 45.100 0.173 0.000 0.964 158 G HN 0.422 nan 8.290 nan 0.000 0.484 159 D N -0.878 119.596 120.400 0.124 0.000 2.269 159 D HA 0.728 5.368 4.640 -0.000 0.000 0.244 159 D C 0.400 176.736 176.300 0.060 0.000 0.992 159 D CA 0.288 54.349 54.000 0.103 0.000 0.894 159 D CB 1.925 42.783 40.800 0.096 0.000 1.248 159 D HN 0.874 nan 8.370 nan 0.000 0.468 160 G N -1.020 107.819 108.800 0.064 0.000 2.313 160 G HA2 0.597 4.557 3.960 -0.000 0.000 0.296 160 G HA3 0.597 4.557 3.960 -0.000 0.000 0.296 160 G C -2.035 172.910 174.900 0.075 0.000 1.356 160 G CA -0.247 44.867 45.100 0.023 0.000 0.833 160 G HN 0.614 nan 8.290 nan 0.000 0.552 161 A N -1.150 121.715 122.820 0.075 0.000 2.520 161 A HA 0.990 5.310 4.320 -0.000 0.000 0.298 161 A C -0.013 177.592 177.584 0.035 0.000 1.051 161 A CA 0.245 52.331 52.037 0.082 0.000 0.690 161 A CB 1.786 20.861 19.000 0.124 0.000 1.281 161 A HN 2.255 nan 8.150 nan 0.000 0.402 162 G N -0.381 108.415 108.800 -0.006 0.000 2.533 162 G HA2 0.903 4.863 3.960 -0.000 0.000 0.304 162 G HA3 0.903 4.863 3.960 -0.000 0.000 0.304 162 G C -0.621 174.259 174.900 -0.033 0.000 1.263 162 G CA -0.043 45.013 45.100 -0.073 0.000 0.964 162 G HN 1.911 nan 8.290 nan 0.000 0.479 163 A N -0.760 122.052 122.820 -0.014 0.000 2.587 163 A HA 0.995 5.315 4.320 -0.000 0.000 0.293 163 A C -0.671 176.993 177.584 0.134 0.000 1.087 163 A CA -0.140 51.955 52.037 0.096 0.000 0.692 163 A CB 1.734 20.772 19.000 0.064 0.000 1.291 163 A HN 2.277 nan 8.150 nan 0.000 0.407 164 A N 0.405 123.367 122.820 0.236 0.000 2.455 164 A HA 0.677 4.997 4.320 -0.000 0.000 0.300 164 A C -1.168 176.509 177.584 0.155 0.000 1.040 164 A CA -0.420 51.752 52.037 0.226 0.000 0.697 164 A CB 1.351 20.579 19.000 0.380 0.000 1.265 164 A HN 1.406 nan 8.150 nan 0.000 0.407 165 V N 2.844 122.831 119.914 0.121 0.000 2.427 165 V HA 0.493 4.613 4.120 -0.000 0.000 0.286 165 V C -0.615 175.556 176.094 0.128 0.000 1.034 165 V CA -0.341 62.022 62.300 0.104 0.000 0.893 165 V CB 1.032 32.895 31.823 0.067 0.000 0.982 165 V HN 0.717 nan 8.190 nan 0.000 0.452 166 L N 4.189 125.491 121.223 0.132 0.000 2.334 166 L HA 0.911 5.251 4.340 -0.000 0.000 0.276 166 L C 0.139 177.103 176.870 0.156 0.000 1.014 166 L CA -0.153 54.756 54.840 0.115 0.000 0.815 166 L CB 1.816 43.916 42.059 0.068 0.000 1.268 166 L HN 0.801 nan 8.230 nan 0.000 0.428 167 A N 1.691 124.575 122.820 0.107 0.000 2.449 167 A HA 0.903 5.222 4.320 -0.000 0.000 0.302 167 A C -0.591 176.970 177.584 -0.038 0.000 1.048 167 A CA -0.453 51.606 52.037 0.037 0.000 0.708 167 A CB 1.354 20.460 19.000 0.176 0.000 1.274 167 A HN 0.823 nan 8.150 nan 0.000 0.410 168 A N 1.377 124.114 122.820 -0.139 0.000 2.498 168 A HA 0.591 4.911 4.320 -0.000 0.000 0.239 168 A C 0.675 178.237 177.584 -0.035 0.000 1.068 168 A CA 0.758 52.743 52.037 -0.087 0.000 0.766 168 A CB -0.370 18.549 19.000 -0.134 0.000 1.003 168 A HN 2.287 nan 8.150 nan 0.000 0.497 169 S N 0.705 116.417 115.700 0.021 0.000 2.596 169 S HA 0.469 4.939 4.470 -0.000 0.000 0.270 169 S C 0.074 174.745 174.600 0.118 0.000 1.155 169 S CA -0.467 57.768 58.200 0.057 0.000 0.827 169 S CB 1.258 64.494 63.200 0.060 0.000 1.130 169 S HN 0.646 nan 8.310 nan 0.000 0.467 170 E N 0.487 120.752 120.200 0.109 0.000 2.170 170 E HA 0.083 4.433 4.350 -0.000 0.000 0.191 170 E C -0.030 176.727 176.600 0.261 0.000 0.981 170 E CA 0.739 57.228 56.400 0.149 0.000 0.830 170 E CB 0.162 29.910 29.700 0.079 0.000 0.775 170 E HN 0.658 nan 8.360 nan 0.000 0.470 171 E N 0.794 121.058 120.200 0.107 0.000 2.277 171 E HA 0.251 4.601 4.350 -0.000 0.000 0.266 171 E C -2.604 173.807 176.600 -0.315 0.000 0.901 171 E CA -2.570 53.745 56.400 -0.142 0.000 0.782 171 E CB 1.939 31.573 29.700 -0.109 0.000 1.228 171 E HN -0.094 nan 8.360 nan 0.000 0.424 172 P HA 0.041 nan 4.420 nan 0.000 0.276 172 P C -0.018 177.128 177.300 -0.257 0.000 1.230 172 P CA 0.059 62.837 63.100 -0.538 0.000 0.776 172 P CB 1.445 32.725 31.700 -0.700 0.000 0.888 173 G N 3.583 112.277 108.800 -0.176 0.000 2.572 173 G HA2 0.021 3.981 3.960 -0.000 0.000 0.214 173 G HA3 0.021 3.981 3.960 -0.000 0.000 0.214 173 G C 0.530 175.314 174.900 -0.193 0.000 1.246 173 G CA -0.194 44.768 45.100 -0.231 0.000 0.835 173 G HN 0.494 nan 8.290 nan 0.000 0.551 174 I N 2.353 122.848 120.570 -0.125 0.000 2.460 174 I HA 0.068 4.238 4.170 -0.000 0.000 0.297 174 I C 1.112 177.219 176.117 -0.017 0.000 1.139 174 I CA -0.103 61.160 61.300 -0.062 0.000 1.340 174 I CB 0.709 38.690 38.000 -0.032 0.000 1.444 174 I HN 0.184 nan 8.210 nan 0.000 0.557 175 I N 3.870 124.423 120.570 -0.030 0.000 2.286 175 I HA -0.136 4.033 4.170 -0.000 0.000 0.245 175 I C 0.999 177.138 176.117 0.036 0.000 1.104 175 I CA 0.956 62.252 61.300 -0.007 0.000 1.397 175 I CB -0.114 37.880 38.000 -0.010 0.000 1.072 175 I HN 0.728 nan 8.210 nan 0.000 0.417 176 S N -0.707 115.007 115.700 0.024 0.000 2.552 176 S HA 0.526 4.995 4.470 -0.000 0.000 0.272 176 S C -0.449 174.099 174.600 -0.087 0.000 1.150 176 S CA -0.710 57.459 58.200 -0.051 0.000 0.849 176 S CB 1.698 64.886 63.200 -0.021 0.000 1.113 176 S HN 0.182 nan 8.310 nan 0.000 0.458 177 T N -0.680 113.713 114.554 -0.267 0.000 2.908 177 T HA 0.757 5.106 4.350 -0.000 0.000 0.290 177 T C -1.272 173.107 174.700 -0.535 0.000 1.034 177 T CA -0.697 61.269 62.100 -0.223 0.000 1.010 177 T CB 1.450 70.220 68.868 -0.164 0.000 1.068 177 T HN 0.811 nan 8.240 nan 0.000 0.481 178 H N 1.299 120.312 119.070 -0.096 0.000 2.856 178 H HA 0.509 5.065 4.556 -0.000 0.000 0.355 178 H C -1.103 174.072 175.328 -0.256 0.000 1.079 178 H CA -0.724 55.242 56.048 -0.136 0.000 1.240 178 H CB 1.921 31.689 29.762 0.010 0.000 1.701 178 H HN 0.487 nan 8.280 nan 0.000 0.527 179 L N 3.480 124.459 121.223 -0.406 0.000 2.381 179 L HA 0.510 4.850 4.340 -0.000 0.000 0.268 179 L C -0.358 176.012 176.870 -0.834 0.000 0.997 179 L CA -0.715 53.759 54.840 -0.611 0.000 0.818 179 L CB 2.350 43.903 42.059 -0.842 0.000 1.310 179 L HN 0.575 nan 8.230 nan 0.000 0.416 180 H N 1.032 119.774 119.070 -0.547 0.000 3.008 180 H HA 0.843 5.399 4.556 -0.000 0.000 0.354 180 H C -1.130 173.654 175.328 -0.906 0.000 1.252 180 H CA -0.753 54.795 56.048 -0.833 0.000 1.117 180 H CB 2.461 31.399 29.762 -1.372 0.000 1.857 180 H HN 0.735 nan 8.280 nan 0.000 0.547 181 A N 0.955 123.418 122.820 -0.595 0.000 2.612 181 A HA 0.455 4.775 4.320 -0.000 0.000 0.293 181 A C -1.757 175.874 177.584 0.078 0.000 1.075 181 A CA -0.550 51.342 52.037 -0.241 0.000 0.680 181 A CB 2.262 21.255 19.000 -0.011 0.000 1.279 181 A HN 0.593 nan 8.150 nan 0.000 0.411 182 D N 0.529 121.159 120.400 0.384 0.000 2.365 182 D HA 0.397 5.037 4.640 -0.000 0.000 0.235 182 D C 0.830 177.322 176.300 0.321 0.000 1.368 182 D CA 0.449 54.696 54.000 0.412 0.000 1.001 182 D CB 1.109 42.314 40.800 0.676 0.000 1.364 182 D HN 0.730 nan 8.370 nan 0.000 0.577 183 G N 1.238 110.128 108.800 0.150 0.000 2.679 183 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.212 183 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.212 183 G C 1.301 176.195 174.900 -0.009 0.000 1.137 183 G CA 0.806 45.955 45.100 0.081 0.000 0.787 183 G HN 0.469 nan 8.290 nan 0.000 0.534 184 S N -0.485 115.159 115.700 -0.094 0.000 2.547 184 S HA -0.012 4.458 4.470 -0.000 0.000 0.235 184 S C 1.386 175.772 174.600 -0.357 0.000 0.980 184 S CA 0.329 58.386 58.200 -0.239 0.000 0.941 184 S CB -0.400 62.607 63.200 -0.322 0.000 0.763 184 S HN 0.370 nan 8.310 nan 0.000 0.532 185 Y N 1.689 121.890 120.300 -0.164 0.000 2.524 185 Y HA 0.466 5.016 4.550 -0.000 0.000 0.266 185 Y C 2.195 177.776 175.900 -0.532 0.000 1.180 185 Y CA -0.918 56.891 58.100 -0.485 0.000 1.244 185 Y CB -0.589 37.261 38.460 -1.016 0.000 1.125 185 Y HN 0.330 nan 8.280 nan 0.000 0.524 186 G N 0.206 108.933 108.800 -0.122 0.000 2.450 186 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 186 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 186 G C 1.477 176.359 174.900 -0.031 0.000 1.130 186 G CA 0.885 45.956 45.100 -0.050 0.000 0.760 186 G HN 0.425 nan 8.290 nan 0.000 0.557 187 E N -0.168 120.009 120.200 -0.038 0.000 2.347 187 E HA 0.083 4.433 4.350 -0.000 0.000 0.196 187 E C 2.313 178.930 176.600 0.029 0.000 1.008 187 E CA -0.009 56.393 56.400 0.003 0.000 0.852 187 E CB -0.059 29.645 29.700 0.006 0.000 0.783 187 E HN 0.424 nan 8.360 nan 0.000 0.505 188 L N 0.334 121.554 121.223 -0.005 0.000 2.395 188 L HA 0.040 4.379 4.340 -0.000 0.000 0.218 188 L C 0.349 177.344 176.870 0.208 0.000 1.130 188 L CA 0.213 55.100 54.840 0.080 0.000 0.826 188 L CB 0.201 42.272 42.059 0.020 0.000 0.941 188 L HN 0.102 nan 8.230 nan 0.000 0.451 189 L N 0.233 121.583 121.223 0.212 0.000 2.753 189 L HA 0.348 4.688 4.340 -0.000 0.000 0.259 189 L C -0.544 176.434 176.870 0.181 0.000 0.958 189 L CA -0.070 54.933 54.840 0.272 0.000 0.955 189 L CB 1.565 43.899 42.059 0.458 0.000 1.317 189 L HN 0.020 nan 8.230 nan 0.000 0.436 190 T N 2.259 116.888 114.554 0.124 0.000 2.906 190 T HA 0.791 5.141 4.350 -0.000 0.000 0.295 190 T C -1.490 173.237 174.700 0.044 0.000 1.061 190 T CA -0.688 61.457 62.100 0.075 0.000 1.000 190 T CB 1.789 70.692 68.868 0.059 0.000 1.103 190 T HN 0.695 nan 8.240 nan 0.000 0.486 191 L N 3.103 124.338 121.223 0.021 0.000 2.485 191 L HA 0.617 4.957 4.340 -0.000 0.000 0.260 191 L C -2.797 174.070 176.870 -0.005 0.000 0.998 191 L CA -1.653 53.185 54.840 -0.003 0.000 0.883 191 L CB 1.026 43.067 42.059 -0.029 0.000 1.196 191 L HN 0.546 nan 8.230 nan 0.000 0.443 192 P HA 0.303 nan 4.420 nan 0.000 0.271 192 P C -0.729 176.554 177.300 -0.028 0.000 1.218 192 P CA -0.191 62.901 63.100 -0.013 0.000 0.780 192 P CB 0.538 32.230 31.700 -0.014 0.000 0.901 193 N N 0.317 119.001 118.700 -0.027 0.000 2.408 193 N HA 0.313 5.053 4.740 -0.000 0.000 0.260 193 N C -0.098 175.385 175.510 -0.046 0.000 1.242 193 N CA -0.395 52.633 53.050 -0.038 0.000 0.959 193 N CB 0.276 38.744 38.487 -0.031 0.000 1.201 193 N HN 0.438 nan 8.380 nan 0.000 0.511 194 A N 0.381 123.167 122.820 -0.057 0.000 2.566 194 A HA -0.069 4.251 4.320 -0.000 0.000 0.245 194 A C 0.389 177.947 177.584 -0.045 0.000 1.056 194 A CA 0.167 52.169 52.037 -0.059 0.000 0.757 194 A CB -0.235 18.724 19.000 -0.067 0.000 0.979 194 A HN 0.574 nan 8.150 nan 0.000 0.508 195 D N 2.854 123.230 120.400 -0.040 0.000 2.470 195 D HA 0.113 4.753 4.640 -0.000 0.000 0.226 195 D C 1.196 177.479 176.300 -0.027 0.000 1.196 195 D CA -0.109 53.874 54.000 -0.029 0.000 0.979 195 D CB 0.093 40.878 40.800 -0.025 0.000 1.059 195 D HN 0.595 nan 8.370 nan 0.000 0.515 196 R N 1.435 121.920 120.500 -0.026 0.000 2.120 196 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 196 R C 2.245 178.534 176.300 -0.017 0.000 1.123 196 R CA 0.684 56.769 56.100 -0.025 0.000 0.975 196 R CB -0.067 30.218 30.300 -0.024 0.000 0.866 196 R HN 0.281 nan 8.270 nan 0.000 0.446 197 V N 0.404 120.310 119.914 -0.013 0.000 2.311 197 V HA -0.369 3.751 4.120 -0.000 0.000 0.259 197 V C 1.770 177.859 176.094 -0.010 0.000 1.086 197 V CA 2.572 64.866 62.300 -0.009 0.000 1.078 197 V CB -1.311 30.507 31.823 -0.007 0.000 0.668 197 V HN 0.832 nan 8.190 nan 0.000 0.452 198 N N -2.052 116.640 118.700 -0.013 0.000 2.494 198 N HA 0.018 4.758 4.740 -0.000 0.000 0.295 198 N C -1.526 173.974 175.510 -0.016 0.000 1.001 198 N CA 0.049 53.091 53.050 -0.013 0.000 1.691 198 N CB -1.216 37.265 38.487 -0.010 0.000 2.217 198 N HN 0.568 nan 8.380 nan 0.000 1.217 199 P HA 0.296 nan 4.420 nan 0.000 0.272 199 P C -0.899 176.388 177.300 -0.023 0.000 1.240 199 P CA 0.320 63.410 63.100 -0.016 0.000 0.791 199 P CB 0.257 31.950 31.700 -0.013 0.000 0.978 200 E N 0.423 120.609 120.200 -0.022 0.000 2.594 200 E HA 0.103 4.453 4.350 -0.000 0.000 0.300 200 E C 0.072 176.651 176.600 -0.034 0.000 1.568 200 E CA -0.400 55.982 56.400 -0.031 0.000 1.811 200 E CB -0.743 28.942 29.700 -0.026 0.000 1.458 200 E HN 0.263 nan 8.360 nan 0.000 0.470 201 N N 1.391 120.071 118.700 -0.033 0.000 2.374 201 N HA -0.062 4.678 4.740 -0.000 0.000 0.241 201 N C -0.190 175.288 175.510 -0.053 0.000 1.262 201 N CA 0.120 53.151 53.050 -0.031 0.000 0.880 201 N CB 0.856 39.329 38.487 -0.024 0.000 1.105 201 N HN 0.147 nan 8.380 nan 0.000 0.438 202 S N 0.968 116.642 115.700 -0.043 0.000 2.537 202 S HA 0.103 4.573 4.470 -0.000 0.000 0.286 202 S C 1.359 175.900 174.600 -0.098 0.000 1.299 202 S CA -0.391 57.766 58.200 -0.072 0.000 1.067 202 S CB -0.201 63.001 63.200 0.004 0.000 0.864 202 S HN 0.485 nan 8.310 nan 0.000 0.494 203 I N 1.600 122.047 120.570 -0.205 0.000 4.082 203 I HA 0.393 4.563 4.170 -0.000 0.000 0.337 203 I C 0.185 176.223 176.117 -0.131 0.000 1.352 203 I CA -0.642 60.563 61.300 -0.159 0.000 1.097 203 I CB -0.276 37.627 38.000 -0.161 0.000 1.048 203 I HN 0.549 nan 8.210 nan 0.000 0.393 204 H N 2.131 121.194 119.070 -0.010 0.000 2.815 204 H HA 0.310 4.866 4.556 -0.000 0.000 0.350 204 H C 0.053 175.373 175.328 -0.014 0.000 1.080 204 H CA -0.533 55.508 56.048 -0.012 0.000 1.433 204 H CB 1.156 30.919 29.762 0.002 0.000 1.432 204 H HN 0.220 nan 8.280 nan 0.000 0.592 205 L N 2.679 123.966 121.223 0.106 0.000 2.543 205 L HA 0.006 4.346 4.340 -0.000 0.000 0.285 205 L C 0.357 177.273 176.870 0.077 0.000 1.236 205 L CA 0.379 55.235 54.840 0.026 0.000 0.871 205 L CB 0.290 42.286 42.059 -0.105 0.000 1.121 205 L HN 0.806 nan 8.230 nan 0.000 0.501 206 T N 3.455 118.060 114.554 0.085 0.000 2.916 206 T HA 0.671 5.021 4.350 -0.000 0.000 0.292 206 T C -0.595 174.196 174.700 0.152 0.000 1.055 206 T CA -0.919 61.249 62.100 0.113 0.000 1.009 206 T CB 1.803 70.729 68.868 0.095 0.000 1.118 206 T HN 0.718 nan 8.240 nan 0.000 0.497 207 M N 1.926 121.629 119.600 0.171 0.000 2.294 207 M HA 0.571 5.051 4.480 -0.000 0.000 0.280 207 M C -1.601 174.809 176.300 0.183 0.000 1.085 207 M CA -0.682 54.746 55.300 0.214 0.000 0.969 207 M CB 1.845 34.613 32.600 0.280 0.000 1.770 207 M HN 0.984 nan 8.290 nan 0.000 0.485 208 A N 3.357 126.288 122.820 0.185 0.000 2.923 208 A HA 0.532 4.852 4.320 -0.000 0.000 0.306 208 A C 1.096 178.790 177.584 0.183 0.000 1.542 208 A CA 0.236 52.369 52.037 0.160 0.000 1.225 208 A CB -0.758 18.326 19.000 0.140 0.000 1.147 208 A HN 1.171 nan 8.150 nan 0.000 0.542 209 G N 1.466 110.371 108.800 0.176 0.000 2.556 209 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.220 209 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.220 209 G C 1.452 176.456 174.900 0.172 0.000 1.156 209 G CA 1.761 46.970 45.100 0.182 0.000 0.766 209 G HN 0.870 nan 8.290 nan 0.000 0.583 210 N N 0.607 119.385 118.700 0.129 0.000 2.084 210 N HA 0.010 4.750 4.740 -0.000 0.000 0.190 210 N C 2.327 177.914 175.510 0.128 0.000 1.030 210 N CA 2.842 55.946 53.050 0.091 0.000 0.849 210 N CB -1.000 37.519 38.487 0.053 0.000 1.012 210 N HN 0.676 nan 8.380 nan 0.000 0.423 211 E N 0.048 120.333 120.200 0.141 0.000 2.152 211 E HA 0.110 4.460 4.350 -0.000 0.000 0.192 211 E C 2.370 179.082 176.600 0.187 0.000 0.983 211 E CA 1.040 57.529 56.400 0.148 0.000 0.818 211 E CB -0.956 28.833 29.700 0.148 0.000 0.758 211 E HN 0.526 nan 8.360 nan 0.000 0.467 212 V N -0.146 119.918 119.914 0.251 0.000 2.343 212 V HA -0.162 3.958 4.120 -0.000 0.000 0.247 212 V C 2.302 178.401 176.094 0.008 0.000 1.051 212 V CA 1.879 64.340 62.300 0.267 0.000 1.036 212 V CB -0.605 31.409 31.823 0.318 0.000 0.654 212 V HN 0.643 nan 8.190 nan 0.000 0.451 213 F N 1.270 121.174 119.950 -0.076 0.000 2.095 213 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 213 F C 2.439 178.109 175.800 -0.217 0.000 1.104 213 F CA 1.903 59.809 58.000 -0.157 0.000 1.232 213 F CB -0.254 38.687 39.000 -0.098 0.000 0.987 213 F HN 0.048 nan 8.300 nan 0.000 0.475 214 K N -0.332 120.154 120.400 0.144 0.000 2.026 214 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 214 K C 1.992 178.484 176.600 -0.181 0.000 1.048 214 K CA 1.811 58.115 56.287 0.028 0.000 0.929 214 K CB -0.793 31.735 32.500 0.046 0.000 0.713 214 K HN 0.221 nan 8.250 nan 0.000 0.439 215 V N 1.577 121.349 119.914 -0.237 0.000 2.379 215 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 215 V C 2.485 178.149 176.094 -0.717 0.000 1.044 215 V CA 1.842 63.915 62.300 -0.379 0.000 1.036 215 V CB -0.777 30.874 31.823 -0.286 0.000 0.664 215 V HN 0.331 nan 8.190 nan 0.000 0.453 216 A N 0.286 122.434 122.820 -1.121 0.000 1.873 216 A HA -0.203 4.116 4.320 -0.000 0.000 0.218 216 A C 2.407 179.406 177.584 -0.975 0.000 1.193 216 A CA 2.411 53.404 52.037 -1.741 0.000 0.629 216 A CB -0.927 17.067 19.000 -1.676 0.000 0.826 216 A HN 0.324 nan 8.150 nan 0.000 0.447 217 V N -0.202 119.270 119.914 -0.738 0.000 2.392 217 V HA -0.254 3.866 4.120 -0.000 0.000 0.249 217 V C 2.734 178.551 176.094 -0.462 0.000 1.059 217 V CA 2.514 64.496 62.300 -0.529 0.000 1.051 217 V CB -1.335 30.230 31.823 -0.431 0.000 0.658 217 V HN 0.644 nan 8.190 nan 0.000 0.455 218 T N -0.604 113.660 114.554 -0.483 0.000 2.737 218 T HA -0.144 4.206 4.350 -0.000 0.000 0.265 218 T C 1.894 176.130 174.700 -0.773 0.000 1.038 218 T CA 1.421 63.199 62.100 -0.536 0.000 1.144 218 T CB -0.196 68.440 68.868 -0.387 0.000 0.866 218 T HN 0.453 nan 8.240 nan 0.000 0.434 219 E N 1.025 120.787 120.200 -0.730 0.000 2.112 219 E HA 0.109 4.459 4.350 -0.000 0.000 0.190 219 E C 2.372 178.614 176.600 -0.597 0.000 0.979 219 E CA 0.436 56.317 56.400 -0.865 0.000 0.814 219 E CB -0.481 28.235 29.700 -1.638 0.000 0.762 219 E HN 0.432 nan 8.360 nan 0.000 0.460 220 L N 0.748 121.690 121.223 -0.468 0.000 2.046 220 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 220 L C 2.534 179.314 176.870 -0.149 0.000 1.077 220 L CA 1.164 55.881 54.840 -0.205 0.000 0.747 220 L CB -0.608 41.325 42.059 -0.209 0.000 0.896 220 L HN 0.066 nan 8.230 nan 0.000 0.432 221 A N -0.387 122.285 122.820 -0.247 0.000 1.892 221 A HA -0.290 4.029 4.320 -0.000 0.000 0.218 221 A C 1.968 179.517 177.584 -0.057 0.000 1.188 221 A CA 2.037 53.968 52.037 -0.177 0.000 0.631 221 A CB -1.070 17.775 19.000 -0.259 0.000 0.822 221 A HN 0.509 nan 8.150 nan 0.000 0.447 222 H N -1.365 117.658 119.070 -0.078 0.000 2.267 222 H HA -0.087 4.469 4.556 -0.000 0.000 0.297 222 H C 2.134 177.481 175.328 0.031 0.000 1.080 222 H CA 1.380 57.414 56.048 -0.024 0.000 1.278 222 H CB -0.146 29.602 29.762 -0.024 0.000 1.365 222 H HN 0.474 nan 8.280 nan 0.000 0.489 223 I N 0.610 121.321 120.570 0.234 0.000 2.361 223 I HA -0.236 3.934 4.170 -0.000 0.000 0.251 223 I C 1.826 178.003 176.117 0.099 0.000 1.133 223 I CA 0.697 62.147 61.300 0.250 0.000 1.413 223 I CB 0.073 38.364 38.000 0.484 0.000 1.073 223 I HN 0.070 nan 8.210 nan 0.000 0.424 224 V N 0.642 120.600 119.914 0.073 0.000 2.379 224 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 224 V C 2.070 178.168 176.094 0.007 0.000 1.044 224 V CA 1.929 64.248 62.300 0.032 0.000 1.036 224 V CB -0.760 31.080 31.823 0.027 0.000 0.664 224 V HN 0.410 nan 8.190 nan 0.000 0.453 225 D N -0.103 120.312 120.400 0.025 0.000 2.104 225 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 225 D C 2.169 178.465 176.300 -0.006 0.000 0.994 225 D CA 1.625 55.636 54.000 0.019 0.000 0.830 225 D CB -0.205 40.623 40.800 0.046 0.000 0.959 225 D HN 0.571 nan 8.370 nan 0.000 0.452 226 E N 0.014 120.207 120.200 -0.012 0.000 2.070 226 E HA -0.184 4.166 4.350 -0.000 0.000 0.197 226 E C 1.740 178.215 176.600 -0.209 0.000 1.004 226 E CA 1.715 58.078 56.400 -0.062 0.000 0.805 226 E CB 0.069 29.759 29.700 -0.015 0.000 0.744 226 E HN 0.164 nan 8.360 nan 0.000 0.451 227 T N 1.442 115.794 114.554 -0.338 0.000 2.720 227 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 227 T C 1.931 176.579 174.700 -0.086 0.000 1.037 227 T CA 1.444 63.308 62.100 -0.393 0.000 1.144 227 T CB -0.197 68.544 68.868 -0.212 0.000 0.864 227 T HN 0.155 nan 8.240 nan 0.000 0.444 228 L N 0.573 121.771 121.223 -0.041 0.000 2.072 228 L HA 0.059 4.399 4.340 -0.000 0.000 0.205 228 L C 3.056 179.932 176.870 0.010 0.000 1.079 228 L CA 1.032 55.872 54.840 0.001 0.000 0.752 228 L CB -0.664 41.398 42.059 0.004 0.000 0.906 228 L HN 0.214 nan 8.230 nan 0.000 0.436 229 A N 0.262 123.083 122.820 0.003 0.000 1.902 229 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 229 A C 2.521 180.125 177.584 0.034 0.000 1.181 229 A CA 1.664 53.711 52.037 0.016 0.000 0.623 229 A CB -0.802 18.206 19.000 0.015 0.000 0.818 229 A HN 0.371 nan 8.150 nan 0.000 0.443 230 A N -0.351 122.498 122.820 0.048 0.000 2.024 230 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 230 A C 1.526 179.161 177.584 0.085 0.000 1.164 230 A CA 1.592 53.686 52.037 0.095 0.000 0.643 230 A CB -0.378 18.744 19.000 0.203 0.000 0.806 230 A HN 0.540 nan 8.150 nan 0.000 0.451 231 N N -0.402 118.339 118.700 0.069 0.000 2.234 231 N HA 0.006 4.746 4.740 -0.000 0.000 0.227 231 N C -0.031 175.501 175.510 0.037 0.000 1.151 231 N CA 0.133 53.218 53.050 0.058 0.000 0.865 231 N CB 0.250 38.777 38.487 0.066 0.000 1.066 231 N HN 0.412 nan 8.380 nan 0.000 0.515 232 N N 0.945 119.664 118.700 0.032 0.000 2.721 232 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 232 N C -1.110 174.410 175.510 0.018 0.000 1.072 232 N CA 0.534 53.597 53.050 0.022 0.000 0.710 232 N CB -1.336 37.164 38.487 0.020 0.000 0.993 232 N HN 0.374 nan 8.380 nan 0.000 0.547 233 L N -0.426 120.808 121.223 0.018 0.000 2.331 233 L HA 0.438 4.778 4.340 -0.000 0.000 0.275 233 L C 0.542 177.417 176.870 0.010 0.000 1.022 233 L CA -0.837 54.012 54.840 0.015 0.000 0.812 233 L CB 1.478 43.550 42.059 0.020 0.000 1.257 233 L HN 0.117 nan 8.230 nan 0.000 0.435 234 D N 1.846 122.249 120.400 0.005 0.000 2.217 234 D HA 0.124 4.764 4.640 -0.000 0.000 0.248 234 D C 0.849 177.148 176.300 -0.002 0.000 1.008 234 D CA -0.520 53.480 54.000 0.000 0.000 0.914 234 D CB 1.802 42.600 40.800 -0.003 0.000 1.182 234 D HN 0.494 nan 8.370 nan 0.000 0.451 235 R N 1.641 122.137 120.500 -0.006 0.000 2.237 235 R HA -0.105 4.235 4.340 -0.000 0.000 0.219 235 R C 1.278 177.565 176.300 -0.023 0.000 1.080 235 R CA 1.241 57.335 56.100 -0.010 0.000 0.995 235 R CB -0.861 29.432 30.300 -0.013 0.000 0.875 235 R HN 0.346 nan 8.270 nan 0.000 0.462 236 S N 0.289 115.974 115.700 -0.024 0.000 2.453 236 S HA -0.100 4.369 4.470 -0.000 0.000 0.231 236 S C 1.713 176.292 174.600 -0.035 0.000 1.005 236 S CA 0.571 58.750 58.200 -0.035 0.000 0.949 236 S CB -0.059 63.123 63.200 -0.029 0.000 0.774 236 S HN 0.467 nan 8.310 nan 0.000 0.510 237 Q N 0.202 119.990 119.800 -0.020 0.000 2.451 237 Q HA 0.315 4.655 4.340 -0.000 0.000 0.206 237 Q C -0.153 175.842 176.000 -0.009 0.000 0.947 237 Q CA 0.121 55.916 55.803 -0.012 0.000 0.937 237 Q CB -0.068 28.670 28.738 -0.000 0.000 1.025 237 Q HN 0.553 nan 8.270 nan 0.000 0.511 238 L N 1.388 122.601 121.223 -0.016 0.000 2.319 238 L HA 0.048 4.388 4.340 -0.000 0.000 0.280 238 L C 0.614 177.440 176.870 -0.074 0.000 1.099 238 L CA -0.239 54.595 54.840 -0.009 0.000 0.828 238 L CB 0.829 42.890 42.059 0.004 0.000 1.150 238 L HN 0.131 nan 8.230 nan 0.000 0.442 239 D N 2.278 122.639 120.400 -0.066 0.000 2.240 239 D HA -0.002 4.638 4.640 -0.000 0.000 0.206 239 D C -0.407 175.559 176.300 -0.557 0.000 0.963 239 D CA 1.127 54.966 54.000 -0.269 0.000 0.863 239 D CB 0.381 41.117 40.800 -0.108 0.000 0.973 239 D HN 0.361 nan 8.370 nan 0.000 0.501 240 W N 0.433 121.753 121.300 0.033 0.000 3.138 240 W HA 0.434 5.094 4.660 -0.000 0.000 0.331 240 W C -1.135 175.407 176.519 0.039 0.000 1.166 240 W CA -0.920 56.440 57.345 0.026 0.000 1.212 240 W CB 1.416 30.887 29.460 0.018 0.000 1.399 240 W HN -0.308 nan 8.180 nan 0.000 0.514 241 L N 3.514 124.922 121.223 0.308 0.000 2.305 241 L HA 0.712 5.052 4.340 -0.000 0.000 0.284 241 L C -0.899 176.092 176.870 0.202 0.000 1.013 241 L CA -0.636 54.327 54.840 0.204 0.000 0.819 241 L CB 1.384 43.517 42.059 0.123 0.000 1.227 241 L HN 0.258 nan 8.230 nan 0.000 0.417 242 V N 7.418 127.430 119.914 0.163 0.000 2.220 242 V HA 0.401 4.521 4.120 -0.000 0.000 0.265 242 V C -2.085 174.075 176.094 0.110 0.000 1.078 242 V CA -1.175 61.190 62.300 0.108 0.000 0.872 242 V CB 0.265 32.141 31.823 0.087 0.000 1.121 242 V HN 0.676 nan 8.190 nan 0.000 0.460 243 P HA 0.204 nan 4.420 nan 0.000 0.279 243 P C -0.370 176.998 177.300 0.112 0.000 1.252 243 P CA -0.410 62.750 63.100 0.101 0.000 0.811 243 P CB 0.868 32.599 31.700 0.053 0.000 1.035 244 H N 1.587 120.702 119.070 0.075 0.000 2.928 244 H HA -0.000 4.555 4.556 -0.000 0.000 0.338 244 H C 0.349 175.697 175.328 0.034 0.000 1.047 244 H CA 0.717 56.811 56.048 0.076 0.000 1.435 244 H CB 0.291 30.126 29.762 0.122 0.000 1.428 244 H HN 0.150 nan 8.280 nan 0.000 0.590 245 Q N 5.065 124.505 119.800 -0.601 0.000 3.150 245 Q HA 0.209 4.549 4.340 -0.000 0.000 0.297 245 Q C 0.896 176.589 176.000 -0.512 0.000 1.382 245 Q CA 0.297 55.851 55.803 -0.415 0.000 1.059 245 Q CB 0.636 29.234 28.738 -0.234 0.000 1.559 245 Q HN 0.788 nan 8.270 nan 0.000 0.548 246 A N 2.355 124.904 122.820 -0.451 0.000 1.841 246 A HA -0.079 4.241 4.320 -0.000 0.000 0.214 246 A C 0.902 178.379 177.584 -0.178 0.000 1.195 246 A CA 1.473 53.374 52.037 -0.225 0.000 0.611 246 A CB 0.106 19.090 19.000 -0.028 0.000 0.835 246 A HN 0.693 nan 8.150 nan 0.000 0.443 247 N N -2.832 115.781 118.700 -0.146 0.000 3.043 247 N HA 0.108 4.848 4.740 -0.000 0.000 0.243 247 N C 0.011 175.469 175.510 -0.087 0.000 1.347 247 N CA -0.413 52.574 53.050 -0.106 0.000 0.896 247 N CB 0.671 39.118 38.487 -0.065 0.000 1.501 247 N HN 0.065 nan 8.380 nan 0.000 0.504 248 L N 0.689 121.871 121.223 -0.068 0.000 2.079 248 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 248 L C 2.402 179.252 176.870 -0.034 0.000 1.081 248 L CA 1.514 56.320 54.840 -0.057 0.000 0.752 248 L CB -0.130 41.897 42.059 -0.053 0.000 0.896 248 L HN 0.544 nan 8.230 nan 0.000 0.433 249 R N -0.450 120.059 120.500 0.015 0.000 2.115 249 R HA -0.124 4.216 4.340 -0.000 0.000 0.230 249 R C 2.111 178.440 176.300 0.049 0.000 1.111 249 R CA 1.140 57.305 56.100 0.108 0.000 0.976 249 R CB -0.220 30.236 30.300 0.260 0.000 0.870 249 R HN 0.411 nan 8.270 nan 0.000 0.445 250 I N 0.670 121.144 120.570 -0.160 0.000 2.233 250 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 250 I C 2.274 178.251 176.117 -0.234 0.000 1.093 250 I CA 1.205 62.251 61.300 -0.424 0.000 1.380 250 I CB -0.209 37.462 38.000 -0.548 0.000 1.067 250 I HN 0.070 nan 8.210 nan 0.000 0.413 251 I N 0.305 120.787 120.570 -0.146 0.000 2.163 251 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 251 I C 2.618 178.694 176.117 -0.069 0.000 1.085 251 I CA 1.398 62.643 61.300 -0.092 0.000 1.347 251 I CB -0.430 37.529 38.000 -0.068 0.000 1.044 251 I HN 0.154 nan 8.210 nan 0.000 0.408 252 S N 0.779 116.446 115.700 -0.055 0.000 2.382 252 S HA -0.154 4.315 4.470 -0.000 0.000 0.228 252 S C 2.262 176.838 174.600 -0.040 0.000 1.027 252 S CA 1.294 59.472 58.200 -0.036 0.000 0.991 252 S CB -0.379 62.808 63.200 -0.022 0.000 0.823 252 S HN 0.553 nan 8.310 nan 0.000 0.469 253 A N 1.409 124.198 122.820 -0.052 0.000 1.902 253 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 253 A C 2.339 179.874 177.584 -0.082 0.000 1.181 253 A CA 2.040 54.042 52.037 -0.058 0.000 0.623 253 A CB -1.286 17.671 19.000 -0.072 0.000 0.818 253 A HN 0.483 nan 8.150 nan 0.000 0.443 254 T N 0.305 114.797 114.554 -0.103 0.000 2.701 254 T HA 0.024 4.373 4.350 -0.000 0.000 0.263 254 T C 2.296 176.965 174.700 -0.052 0.000 1.040 254 T CA 1.592 63.639 62.100 -0.089 0.000 1.147 254 T CB -0.577 68.237 68.868 -0.090 0.000 0.865 254 T HN 0.597 nan 8.240 nan 0.000 0.426 255 A N 1.737 124.532 122.820 -0.041 0.000 1.892 255 A HA -0.195 4.124 4.320 -0.000 0.000 0.218 255 A C 2.258 179.824 177.584 -0.029 0.000 1.188 255 A CA 1.964 53.985 52.037 -0.027 0.000 0.631 255 A CB -0.510 18.477 19.000 -0.021 0.000 0.822 255 A HN 0.310 nan 8.150 nan 0.000 0.447 256 K N -0.309 120.072 120.400 -0.032 0.000 2.155 256 K HA -0.048 4.272 4.320 -0.000 0.000 0.203 256 K C 1.975 178.557 176.600 -0.030 0.000 1.052 256 K CA 1.524 57.793 56.287 -0.029 0.000 0.948 256 K CB -0.154 32.330 32.500 -0.026 0.000 0.728 256 K HN 0.551 nan 8.250 nan 0.000 0.448 257 K N 0.660 121.039 120.400 -0.036 0.000 2.032 257 K HA -0.075 4.245 4.320 -0.000 0.000 0.209 257 K C 1.658 178.242 176.600 -0.027 0.000 1.048 257 K CA 1.333 57.598 56.287 -0.036 0.000 0.927 257 K CB -0.198 32.271 32.500 -0.051 0.000 0.712 257 K HN 0.051 nan 8.250 nan 0.000 0.441 258 L N -0.774 120.433 121.223 -0.026 0.000 2.291 258 L HA 0.037 4.377 4.340 -0.000 0.000 0.214 258 L C 1.303 178.160 176.870 -0.021 0.000 1.120 258 L CA 0.856 55.685 54.840 -0.019 0.000 0.799 258 L CB -0.267 41.782 42.059 -0.016 0.000 0.925 258 L HN 0.734 nan 8.230 nan 0.000 0.446 259 G N -0.309 108.477 108.800 -0.024 0.000 2.136 259 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.242 259 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.242 259 G C 0.274 175.155 174.900 -0.032 0.000 0.989 259 G CA -0.073 45.011 45.100 -0.026 0.000 0.682 259 G HN 0.206 nan 8.290 nan 0.000 0.522 260 M N 1.052 120.632 119.600 -0.033 0.000 2.250 260 M HA 0.420 4.900 4.480 -0.000 0.000 0.344 260 M C 1.086 177.359 176.300 -0.044 0.000 1.150 260 M CA -0.074 55.200 55.300 -0.043 0.000 1.147 260 M CB 1.371 33.949 32.600 -0.036 0.000 1.498 260 M HN 0.206 nan 8.290 nan 0.000 0.461 261 S N 1.742 117.406 115.700 -0.061 0.000 2.580 261 S HA 0.161 4.631 4.470 -0.000 0.000 0.274 261 S C 1.252 175.826 174.600 -0.044 0.000 1.329 261 S CA -0.680 57.486 58.200 -0.056 0.000 1.036 261 S CB 0.613 63.769 63.200 -0.074 0.000 0.919 261 S HN 0.700 nan 8.310 nan 0.000 0.515 262 M N 2.702 122.288 119.600 -0.024 0.000 2.446 262 M HA -0.051 4.429 4.480 -0.000 0.000 0.263 262 M C 1.022 177.334 176.300 0.020 0.000 1.066 262 M CA 0.945 56.245 55.300 0.001 0.000 1.087 262 M CB -1.408 31.192 32.600 -0.001 0.000 1.406 262 M HN 0.614 nan 8.290 nan 0.000 0.459 263 D N 0.894 121.284 120.400 -0.017 0.000 2.218 263 D HA -0.113 4.527 4.640 -0.000 0.000 0.204 263 D C 0.960 177.193 176.300 -0.110 0.000 0.976 263 D CA 1.011 54.996 54.000 -0.026 0.000 0.853 263 D CB -0.278 40.481 40.800 -0.069 0.000 0.939 263 D HN 0.416 nan 8.370 nan 0.000 0.481 264 N N -0.800 117.785 118.700 -0.191 0.000 2.268 264 N HA 0.085 4.824 4.740 -0.000 0.000 0.204 264 N C -0.828 174.728 175.510 0.077 0.000 1.124 264 N CA -0.015 52.785 53.050 -0.417 0.000 0.838 264 N CB 1.202 39.452 38.487 -0.395 0.000 0.994 264 N HN -0.105 nan 8.380 nan 0.000 0.489 265 V N 0.985 121.037 119.914 0.229 0.000 2.448 265 V HA 0.322 4.442 4.120 -0.000 0.000 0.295 265 V C -0.006 176.246 176.094 0.264 0.000 1.025 265 V CA -1.032 61.417 62.300 0.249 0.000 0.859 265 V CB 2.110 33.993 31.823 0.100 0.000 0.988 265 V HN -0.190 nan 8.190 nan 0.000 0.431 266 V N 5.867 125.891 119.914 0.183 0.000 2.405 266 V HA 0.263 4.383 4.120 -0.000 0.000 0.264 266 V C 0.039 176.115 176.094 -0.031 0.000 1.048 266 V CA -0.125 62.176 62.300 0.001 0.000 0.966 266 V CB 1.166 32.915 31.823 -0.125 0.000 1.015 266 V HN 0.608 nan 8.190 nan 0.000 0.477 267 V N 4.937 124.820 119.914 -0.052 0.000 2.409 267 V HA 0.454 4.574 4.120 -0.000 0.000 0.291 267 V C 0.781 176.791 176.094 -0.140 0.000 1.020 267 V CA 0.146 62.398 62.300 -0.080 0.000 0.848 267 V CB 1.722 33.514 31.823 -0.051 0.000 0.990 267 V HN 0.992 nan 8.190 nan 0.000 0.430 268 T N 0.545 114.980 114.554 -0.199 0.000 3.016 268 T HA 0.067 4.417 4.350 -0.000 0.000 0.271 268 T C 1.425 175.967 174.700 -0.263 0.000 0.968 268 T CA 0.384 62.277 62.100 -0.345 0.000 0.891 268 T CB -0.033 68.455 68.868 -0.633 0.000 1.149 268 T HN 0.440 nan 8.240 nan 0.000 0.524 269 L N 1.829 122.964 121.223 -0.146 0.000 2.187 269 L HA 0.037 4.377 4.340 -0.000 0.000 0.213 269 L C 1.991 178.839 176.870 -0.037 0.000 1.100 269 L CA 2.053 56.848 54.840 -0.074 0.000 0.765 269 L CB -1.202 40.799 42.059 -0.098 0.000 0.904 269 L HN 0.223 nan 8.230 nan 0.000 0.437 270 D N 0.530 120.900 120.400 -0.050 0.000 2.178 270 D HA -0.243 4.397 4.640 -0.000 0.000 0.201 270 D C 1.963 178.266 176.300 0.005 0.000 0.980 270 D CA 1.595 55.578 54.000 -0.028 0.000 0.842 270 D CB -0.230 40.549 40.800 -0.035 0.000 0.948 270 D HN 0.542 nan 8.370 nan 0.000 0.472 271 R N -1.469 119.056 120.500 0.042 0.000 2.279 271 R HA 0.146 4.486 4.340 -0.000 0.000 0.195 271 R C 1.412 177.914 176.300 0.337 0.000 0.905 271 R CA 0.194 56.383 56.100 0.149 0.000 1.044 271 R CB 0.201 30.611 30.300 0.183 0.000 1.056 271 R HN 0.217 nan 8.270 nan 0.000 0.535 272 H N -0.710 118.385 119.070 0.042 0.000 2.681 272 H HA 0.304 4.860 4.556 -0.000 0.000 0.268 272 H C 1.142 176.497 175.328 0.045 0.000 0.967 272 H CA 0.439 56.541 56.048 0.090 0.000 1.233 272 H CB 0.343 30.127 29.762 0.036 0.000 1.445 272 H HN 0.312 nan 8.280 nan 0.000 0.494 273 G N 1.191 110.060 108.800 0.115 0.000 2.575 273 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.267 273 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.267 273 G C 0.043 174.948 174.900 0.008 0.000 1.264 273 G CA 0.006 45.122 45.100 0.027 0.000 0.935 273 G HN 0.533 nan 8.290 nan 0.000 0.568 274 N N 1.002 119.678 118.700 -0.040 0.000 2.485 274 N HA 0.467 5.207 4.740 -0.000 0.000 0.243 274 N C 1.061 176.686 175.510 0.193 0.000 0.987 274 N CA 0.501 53.532 53.050 -0.030 0.000 0.940 274 N CB 0.812 39.160 38.487 -0.231 0.000 1.122 274 N HN 0.998 nan 8.380 nan 0.000 0.509 275 T N 0.424 115.102 114.554 0.207 0.000 3.251 275 T HA 0.207 4.557 4.350 -0.000 0.000 0.259 275 T C 0.864 175.732 174.700 0.281 0.000 0.998 275 T CA 0.067 62.308 62.100 0.236 0.000 0.905 275 T CB -0.374 68.584 68.868 0.149 0.000 1.067 275 T HN 0.450 nan 8.240 nan 0.000 0.569 276 S N 1.525 117.474 115.700 0.415 0.000 4.059 276 S HA -0.373 4.097 4.470 -0.000 0.000 0.624 276 S C 1.883 176.647 174.600 0.273 0.000 2.019 276 S CA 1.578 59.995 58.200 0.362 0.000 4.197 276 S CB -1.678 61.658 63.200 0.227 0.000 0.215 276 S HN 1.486 nan 8.310 nan 0.000 0.609 277 A N 0.957 123.883 122.820 0.176 0.000 2.019 277 A HA 0.337 4.657 4.320 -0.000 0.000 0.219 277 A C 2.496 180.179 177.584 0.166 0.000 1.164 277 A CA 2.374 54.518 52.037 0.179 0.000 0.644 277 A CB -1.226 17.874 19.000 0.167 0.000 0.805 277 A HN 1.679 nan 8.150 nan 0.000 0.449 278 A N -0.782 122.117 122.820 0.133 0.000 2.121 278 A HA 0.016 4.336 4.320 -0.000 0.000 0.218 278 A C 2.303 179.910 177.584 0.038 0.000 1.154 278 A CA 1.685 53.758 52.037 0.060 0.000 0.679 278 A CB -0.672 18.371 19.000 0.072 0.000 0.795 278 A HN 0.529 nan 8.150 nan 0.000 0.458 279 S N -0.410 115.372 115.700 0.138 0.000 2.343 279 S HA -0.146 4.324 4.470 -0.000 0.000 0.219 279 S C 1.934 176.570 174.600 0.059 0.000 1.033 279 S CA 1.838 60.122 58.200 0.140 0.000 1.014 279 S CB -0.515 62.827 63.200 0.238 0.000 0.915 279 S HN 0.312 nan 8.310 nan 0.000 0.435 280 V N 4.020 123.981 119.914 0.079 0.000 2.233 280 V HA -0.095 4.025 4.120 -0.000 0.000 0.247 280 V C -0.530 175.448 176.094 -0.193 0.000 1.050 280 V CA 2.186 64.493 62.300 0.012 0.000 1.010 280 V CB -1.726 30.194 31.823 0.162 0.000 0.637 280 V HN 0.535 nan 8.190 nan 0.000 0.444 281 P HA -0.114 nan 4.420 nan 0.000 0.220 281 P C 1.732 178.875 177.300 -0.262 0.000 1.148 281 P CA 1.460 64.183 63.100 -0.629 0.000 0.803 281 P CB -0.220 30.801 31.700 -1.132 0.000 0.782 282 C N 0.191 119.396 119.300 -0.158 0.000 2.453 282 C HA 0.062 4.522 4.460 -0.000 0.000 0.277 282 C C 3.180 178.140 174.990 -0.050 0.000 1.262 282 C CA 1.228 60.219 59.018 -0.045 0.000 1.718 282 C CB -1.638 26.142 27.740 0.068 0.000 2.031 282 C HN 0.246 nan 8.230 nan 0.000 0.480 283 A N 0.286 123.060 122.820 -0.077 0.000 1.908 283 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 283 A C 2.047 179.544 177.584 -0.146 0.000 1.181 283 A CA 1.839 53.799 52.037 -0.128 0.000 0.627 283 A CB -0.745 18.190 19.000 -0.109 0.000 0.818 283 A HN 0.507 nan 8.150 nan 0.000 0.445 284 L N 0.354 121.503 121.223 -0.123 0.000 1.989 284 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 284 L C 2.020 178.794 176.870 -0.159 0.000 1.071 284 L CA 2.905 57.667 54.840 -0.128 0.000 0.749 284 L CB -0.753 41.280 42.059 -0.044 0.000 0.890 284 L HN 0.477 nan 8.230 nan 0.000 0.431 285 D N -0.776 119.551 120.400 -0.122 0.000 2.123 285 D HA -0.279 4.361 4.640 -0.000 0.000 0.196 285 D C 2.141 178.365 176.300 -0.126 0.000 0.992 285 D CA 1.576 55.512 54.000 -0.107 0.000 0.833 285 D CB -0.066 40.690 40.800 -0.074 0.000 0.954 285 D HN 0.596 nan 8.370 nan 0.000 0.455 286 E N -0.727 119.396 120.200 -0.128 0.000 2.077 286 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 286 E C 1.943 178.427 176.600 -0.194 0.000 0.989 286 E CA 1.063 57.382 56.400 -0.135 0.000 0.800 286 E CB -0.166 29.456 29.700 -0.130 0.000 0.746 286 E HN 0.322 nan 8.360 nan 0.000 0.452 287 A N 0.321 122.980 122.820 -0.268 0.000 1.929 287 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 287 A C 2.354 179.714 177.584 -0.374 0.000 1.176 287 A CA 1.045 52.849 52.037 -0.389 0.000 0.628 287 A CB -0.434 18.226 19.000 -0.567 0.000 0.816 287 A HN 0.210 nan 8.150 nan 0.000 0.444 288 V N 0.138 119.851 119.914 -0.335 0.000 2.295 288 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 288 V C 2.604 178.580 176.094 -0.197 0.000 1.049 288 V CA 2.302 64.420 62.300 -0.303 0.000 1.024 288 V CB -0.777 30.878 31.823 -0.280 0.000 0.648 288 V HN 0.524 nan 8.190 nan 0.000 0.447 289 R N 0.740 121.145 120.500 -0.157 0.000 2.153 289 R HA -0.086 4.254 4.340 -0.000 0.000 0.218 289 R C 1.603 177.844 176.300 -0.098 0.000 1.072 289 R CA 1.362 57.398 56.100 -0.107 0.000 0.990 289 R CB -0.253 29.996 30.300 -0.085 0.000 0.889 289 R HN 0.791 nan 8.270 nan 0.000 0.452 290 D N -1.373 118.956 120.400 -0.120 0.000 2.328 290 D HA 0.089 4.729 4.640 -0.000 0.000 0.221 290 D C 0.982 177.225 176.300 -0.096 0.000 1.072 290 D CA 0.533 54.474 54.000 -0.098 0.000 0.850 290 D CB 0.526 41.268 40.800 -0.095 0.000 0.922 290 D HN 0.182 nan 8.370 nan 0.000 0.516 291 G N 0.575 109.304 108.800 -0.117 0.000 2.179 291 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.260 291 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.260 291 G C 1.237 176.082 174.900 -0.091 0.000 0.977 291 G CA 0.271 45.317 45.100 -0.090 0.000 0.641 291 G HN 0.385 nan 8.290 nan 0.000 0.533 292 R N -0.364 120.027 120.500 -0.181 0.000 2.073 292 R HA 0.104 4.444 4.340 -0.000 0.000 0.234 292 R C 1.214 177.359 176.300 -0.259 0.000 1.134 292 R CA 1.199 57.158 56.100 -0.234 0.000 0.952 292 R CB -0.106 29.831 30.300 -0.604 0.000 0.850 292 R HN 0.513 nan 8.270 nan 0.000 0.433 293 I N 2.273 122.578 120.570 -0.443 0.000 2.322 293 I HA 0.062 4.232 4.170 -0.000 0.000 0.292 293 I C -0.310 175.713 176.117 -0.156 0.000 1.060 293 I CA 0.061 61.147 61.300 -0.356 0.000 1.309 293 I CB 1.044 38.676 38.000 -0.615 0.000 1.415 293 I HN -0.007 nan 8.210 nan 0.000 0.492 294 K N 7.255 127.673 120.400 0.030 0.000 2.118 294 K HA 0.507 4.826 4.320 -0.000 0.000 0.254 294 K C -2.494 174.161 176.600 0.091 0.000 0.961 294 K CA -1.858 54.461 56.287 0.052 0.000 0.876 294 K CB 0.760 33.315 32.500 0.092 0.000 1.077 294 K HN 0.177 nan 8.250 nan 0.000 0.440 295 P HA -0.059 nan 4.420 nan 0.000 0.264 295 P C 0.539 177.909 177.300 0.117 0.000 1.183 295 P CA 0.921 64.094 63.100 0.122 0.000 0.763 295 P CB 0.457 32.208 31.700 0.085 0.000 0.807 296 G N 1.218 110.096 108.800 0.131 0.000 2.195 296 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.246 296 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.246 296 G C 0.072 175.043 174.900 0.117 0.000 0.984 296 G CA -0.353 44.806 45.100 0.098 0.000 0.633 296 G HN 0.573 nan 8.290 nan 0.000 0.525 297 Q N -0.258 119.649 119.800 0.178 0.000 2.230 297 Q HA 0.658 4.997 4.340 -0.000 0.000 0.248 297 Q C 0.130 176.271 176.000 0.235 0.000 0.915 297 Q CA -0.537 55.386 55.803 0.200 0.000 0.900 297 Q CB 1.720 30.616 28.738 0.264 0.000 1.229 297 Q HN 0.341 nan 8.270 nan 0.000 0.439 298 L N 2.448 123.779 121.223 0.180 0.000 2.290 298 L HA 0.359 4.699 4.340 -0.000 0.000 0.284 298 L C -0.934 176.080 176.870 0.241 0.000 1.078 298 L CA -0.569 54.374 54.840 0.171 0.000 0.815 298 L CB 1.069 43.185 42.059 0.095 0.000 1.162 298 L HN 0.338 nan 8.230 nan 0.000 0.435 299 V N 5.392 125.472 119.914 0.277 0.000 2.483 299 V HA 0.297 4.416 4.120 -0.000 0.000 0.297 299 V C -0.515 175.724 176.094 0.243 0.000 1.027 299 V CA -0.602 61.894 62.300 0.327 0.000 0.855 299 V CB 2.069 34.173 31.823 0.468 0.000 0.995 299 V HN 0.413 nan 8.190 nan 0.000 0.424 300 L N 7.120 128.469 121.223 0.211 0.000 2.276 300 L HA 0.607 4.947 4.340 -0.000 0.000 0.286 300 L C -0.548 176.431 176.870 0.182 0.000 1.024 300 L CA 0.114 55.057 54.840 0.172 0.000 0.826 300 L CB 0.889 43.027 42.059 0.131 0.000 1.211 300 L HN 0.523 nan 8.230 nan 0.000 0.422 301 L N 5.018 126.356 121.223 0.192 0.000 2.334 301 L HA 0.664 5.004 4.340 -0.000 0.000 0.277 301 L C -0.349 176.639 176.870 0.196 0.000 1.075 301 L CA -0.614 54.348 54.840 0.204 0.000 0.804 301 L CB 1.259 43.465 42.059 0.245 0.000 1.174 301 L HN 0.687 nan 8.230 nan 0.000 0.438 302 E N 1.880 122.200 120.200 0.200 0.000 2.392 302 E HA 0.901 5.251 4.350 -0.000 0.000 0.279 302 E C -1.456 175.291 176.600 0.244 0.000 0.964 302 E CA -0.941 55.586 56.400 0.211 0.000 0.777 302 E CB 2.173 31.979 29.700 0.176 0.000 1.249 302 E HN 0.675 nan 8.360 nan 0.000 0.449 303 A N 1.060 124.043 122.820 0.271 0.000 2.610 303 A HA 0.818 5.138 4.320 -0.000 0.000 0.291 303 A C -2.011 175.766 177.584 0.321 0.000 1.086 303 A CA -0.822 51.375 52.037 0.268 0.000 0.677 303 A CB 1.302 20.416 19.000 0.189 0.000 1.278 303 A HN 0.775 nan 8.150 nan 0.000 0.414 304 F N -0.200 119.763 119.950 0.023 0.000 2.619 304 F HA 0.755 5.282 4.527 -0.000 0.000 0.308 304 F C 0.069 175.811 175.800 -0.098 0.000 1.097 304 F CA 0.577 58.592 58.000 0.024 0.000 0.953 304 F CB 1.981 40.936 39.000 -0.075 0.000 1.287 304 F HN 1.298 nan 8.300 nan 0.000 0.446 305 G N 1.501 109.825 108.800 -0.793 0.000 2.663 305 G HA2 0.485 4.445 3.960 -0.000 0.000 0.299 305 G HA3 0.485 4.445 3.960 -0.000 0.000 0.299 305 G C -0.723 173.894 174.900 -0.471 0.000 1.372 305 G CA -0.347 44.475 45.100 -0.464 0.000 0.781 305 G HN 1.040 nan 8.290 nan 0.000 0.491 306 G N -1.710 107.046 108.800 -0.074 0.000 2.630 306 G HA2 0.475 4.435 3.960 -0.000 0.000 0.236 306 G HA3 0.475 4.435 3.960 -0.000 0.000 0.236 306 G C 1.386 176.375 174.900 0.149 0.000 1.248 306 G CA 1.301 46.489 45.100 0.147 0.000 0.844 306 G HN 2.234 nan 8.290 nan 0.000 0.588 307 G N -0.094 108.859 108.800 0.256 0.000 2.347 307 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.247 307 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.247 307 G C 0.581 175.694 174.900 0.355 0.000 1.037 307 G CA 0.536 45.748 45.100 0.187 0.000 0.622 307 G HN 1.816 nan 8.290 nan 0.000 0.521 308 F N 0.393 120.345 119.950 0.004 0.000 2.257 308 F HA -0.060 4.467 4.527 -0.000 0.000 0.431 308 F C 0.766 176.666 175.800 0.166 0.000 1.182 308 F CA 0.784 58.802 58.000 0.031 0.000 1.412 308 F CB -2.225 36.974 39.000 0.330 0.000 2.156 308 F HN 1.099 nan 8.300 nan 0.000 0.758 309 T N 0.034 114.642 114.554 0.090 0.000 2.876 309 T HA 0.863 5.213 4.350 -0.000 0.000 0.289 309 T C -0.718 174.161 174.700 0.299 0.000 1.014 309 T CA -0.735 61.437 62.100 0.120 0.000 0.986 309 T CB 2.788 71.600 68.868 -0.093 0.000 1.021 309 T HN 0.839 nan 8.240 nan 0.000 0.458 310 W N 0.223 121.659 121.300 0.226 0.000 3.083 310 W HA 0.849 5.509 4.660 -0.000 0.000 0.333 310 W C -0.666 176.016 176.519 0.271 0.000 1.217 310 W CA -1.371 56.123 57.345 0.247 0.000 1.170 310 W CB 1.228 30.874 29.460 0.311 0.000 1.437 310 W HN 1.034 nan 8.180 nan 0.000 0.557 311 G N 0.746 109.767 108.800 0.367 0.000 2.698 311 G HA2 0.634 4.593 3.960 -0.000 0.000 0.293 311 G HA3 0.634 4.593 3.960 -0.000 0.000 0.293 311 G C -1.530 173.499 174.900 0.214 0.000 1.437 311 G CA -0.496 44.698 45.100 0.156 0.000 0.852 311 G HN 1.216 nan 8.290 nan 0.000 0.499 312 S N -1.102 114.702 115.700 0.173 0.000 2.579 312 S HA 0.929 5.399 4.470 -0.000 0.000 0.272 312 S C -0.728 173.984 174.600 0.187 0.000 1.141 312 S CA -0.136 58.184 58.200 0.201 0.000 0.843 312 S CB 2.019 65.344 63.200 0.209 0.000 1.122 312 S HN 2.377 nan 8.310 nan 0.000 0.468 313 A N 1.253 124.181 122.820 0.180 0.000 2.437 313 A HA 0.704 5.023 4.320 -0.000 0.000 0.293 313 A C -1.502 176.173 177.584 0.151 0.000 1.038 313 A CA -0.568 51.556 52.037 0.146 0.000 0.708 313 A CB 1.344 20.402 19.000 0.097 0.000 1.251 313 A HN 1.207 nan 8.150 nan 0.000 0.409 314 L N 3.464 124.771 121.223 0.139 0.000 2.257 314 L HA 0.716 5.056 4.340 -0.000 0.000 0.290 314 L C -0.966 175.938 176.870 0.057 0.000 1.044 314 L CA -0.098 54.809 54.840 0.113 0.000 0.810 314 L CB 1.381 43.511 42.059 0.117 0.000 1.193 314 L HN 0.467 nan 8.230 nan 0.000 0.425 315 V N 5.163 125.108 119.914 0.051 0.000 2.540 315 V HA 0.544 4.664 4.120 -0.000 0.000 0.302 315 V C -0.276 175.780 176.094 -0.063 0.000 1.035 315 V CA -0.804 61.450 62.300 -0.076 0.000 0.873 315 V CB 1.730 33.448 31.823 -0.175 0.000 0.992 315 V HN 0.735 nan 8.190 nan 0.000 0.428 316 R N 3.365 123.775 120.500 -0.150 0.000 2.246 316 R HA 0.577 4.917 4.340 -0.000 0.000 0.332 316 R C -1.070 175.139 176.300 -0.152 0.000 0.974 316 R CA -0.272 55.788 56.100 -0.066 0.000 0.837 316 R CB 0.492 30.757 30.300 -0.057 0.000 1.145 316 R HN 0.530 nan 8.270 nan 0.000 0.467 317 F N 0.000 119.976 119.950 0.044 0.000 2.286 317 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 317 F CA 0.000 58.024 58.000 0.040 0.000 1.383 317 F CB 0.000 39.029 39.000 0.048 0.000 1.145 317 F HN 0.000 nan 8.300 nan 0.000 0.574