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 1pud_1_A DATA FIRST_RESID 11 DATA SEQUENCE RPRFSFSIAA REGKARTGTI EMKRGVIRTP AFMPVGTAAT VKALKPETVR DATA SEQUENCE ATGADIILGN TYHLMLRPGA ERIAKLGGLH SFMGWDRPIL TDSGGYQVMS DATA SEQUENCE LSSLTKQSEE GVTFKSHLDG SRHMLSPERS IEIQHLLGSD IVMAFDECTP DATA SEQUENCE YPATPSRAAS SMERSMRWAK RSRDAFDSRK EQAENAALFG IQQGSVFENL DATA SEQUENCE RQQSADALAE IGFDGYAVGG LAVGEGQDEM FRVLDFSVPM LPDDKPHYLM DATA SEQUENCE GVGKPDDIVG AVERGIDMFD CVLPTRSGRN GQAFTWDGPI NIRNARFSED DATA SEQUENCE LKPLDSECHC AVCQKWSRAY IHHLIRAGEI LGAMLMTEHN IAFYQQLMQK DATA SEQUENCE IRDSISEGRF SQFAQDFRAR YF 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.312 176.300 0.020 0.000 0.893 11 R CA 0.000 56.103 56.100 0.005 0.000 0.921 11 R CB 0.000 30.301 30.300 0.002 0.000 0.687 12 P HA 0.072 nan 4.420 nan 0.000 0.274 12 P C -0.275 177.074 177.300 0.082 0.000 1.246 12 P CA -0.165 62.965 63.100 0.051 0.000 0.795 12 P CB 0.858 32.586 31.700 0.047 0.000 1.006 13 R N 0.156 120.729 120.500 0.122 0.000 2.075 13 R HA -0.018 4.376 4.340 0.090 0.000 0.232 13 R C -0.225 176.250 176.300 0.291 0.000 1.126 13 R CA 1.080 57.286 56.100 0.177 0.000 0.963 13 R CB -0.061 30.348 30.300 0.182 0.000 0.858 13 R HN 0.529 nan 8.270 nan 0.000 0.435 14 F N -0.559 119.446 119.950 0.092 0.000 2.639 14 F HA 0.319 4.900 4.527 0.089 0.000 0.326 14 F C -1.662 174.205 175.800 0.112 0.000 1.150 14 F CA -0.529 57.537 58.000 0.111 0.000 1.057 14 F CB 2.026 41.106 39.000 0.133 0.000 1.300 14 F HN -0.180 nan 8.300 nan 0.000 0.486 15 S N 6.102 121.624 115.700 -0.295 0.000 2.649 15 S HA 0.576 5.099 4.470 0.090 0.000 0.274 15 S C -2.057 172.428 174.600 -0.193 0.000 1.176 15 S CA -0.369 57.761 58.200 -0.117 0.000 0.988 15 S CB 0.680 63.856 63.200 -0.039 0.000 1.071 15 S HN 0.533 nan 8.310 nan 0.000 0.478 16 F N 4.205 124.015 119.950 -0.233 0.000 2.426 16 F HA 0.738 5.318 4.527 0.089 0.000 0.348 16 F C -0.403 175.343 175.800 -0.089 0.000 1.124 16 F CA -0.569 57.320 58.000 -0.185 0.000 1.008 16 F CB 1.506 40.454 39.000 -0.087 0.000 1.139 16 F HN 0.414 nan 8.300 nan 0.000 0.452 17 S N 6.998 122.380 115.700 -0.530 0.000 2.502 17 S HA 0.599 5.122 4.470 0.090 0.000 0.304 17 S C -0.512 173.681 174.600 -0.677 0.000 1.097 17 S CA -0.609 57.291 58.200 -0.499 0.000 1.045 17 S CB 1.366 64.420 63.200 -0.244 0.000 1.019 17 S HN 0.525 nan 8.310 nan 0.000 0.481 18 I N 2.757 122.974 120.570 -0.588 0.000 2.304 18 I HA 0.300 4.524 4.170 0.090 0.000 0.291 18 I C 1.114 177.087 176.117 -0.238 0.000 1.018 18 I CA -0.395 60.644 61.300 -0.436 0.000 1.260 18 I CB 1.366 39.159 38.000 -0.346 0.000 1.390 18 I HN 0.861 nan 8.210 nan 0.000 0.475 19 A N 5.464 128.175 122.820 -0.181 0.000 1.943 19 A HA 0.594 4.967 4.320 0.090 0.000 0.213 19 A C 0.968 178.497 177.584 -0.091 0.000 1.181 19 A CA 0.908 52.873 52.037 -0.120 0.000 0.653 19 A CB 0.156 19.098 19.000 -0.098 0.000 0.833 19 A HN 0.730 nan 8.150 nan 0.000 0.451 20 A N -1.090 121.676 122.820 -0.089 0.000 2.606 20 A HA 0.753 5.126 4.320 0.090 0.000 0.293 20 A C -0.713 176.832 177.584 -0.064 0.000 1.082 20 A CA -0.763 51.235 52.037 -0.066 0.000 0.685 20 A CB 1.090 20.057 19.000 -0.055 0.000 1.284 20 A HN 0.296 nan 8.150 nan 0.000 0.408 21 R N 0.100 120.574 120.500 -0.043 0.000 2.771 21 R HA 0.732 5.126 4.340 0.090 0.000 0.274 21 R C -1.328 174.967 176.300 -0.008 0.000 0.987 21 R CA -0.692 55.389 56.100 -0.032 0.000 0.908 21 R CB 2.540 32.828 30.300 -0.020 0.000 1.213 21 R HN 0.774 nan 8.270 nan 0.000 0.468 22 E N 0.922 121.126 120.200 0.006 0.000 2.378 22 E HA 0.301 4.705 4.350 0.090 0.000 0.282 22 E C -0.116 176.527 176.600 0.071 0.000 0.910 22 E CA 0.177 56.608 56.400 0.052 0.000 0.816 22 E CB 1.130 30.888 29.700 0.097 0.000 1.359 22 E HN 0.801 nan 8.360 nan 0.000 0.397 23 G N 4.506 113.343 108.800 0.063 0.000 2.556 23 G HA2 -0.391 3.623 3.960 0.090 0.000 0.283 23 G HA3 -0.391 3.623 3.960 0.090 0.000 0.283 23 G C 0.616 175.547 174.900 0.052 0.000 1.177 23 G CA 0.493 45.633 45.100 0.066 0.000 0.978 23 G HN 0.565 nan 8.290 nan 0.000 0.554 24 K N 1.310 121.746 120.400 0.058 0.000 2.361 24 K HA 0.486 4.860 4.320 0.090 0.000 0.196 24 K C 1.446 178.067 176.600 0.036 0.000 1.039 24 K CA 0.578 56.895 56.287 0.051 0.000 1.001 24 K CB 0.186 32.717 32.500 0.051 0.000 0.795 24 K HN 0.788 nan 8.250 nan 0.000 0.495 25 A N 2.877 125.703 122.820 0.009 0.000 2.407 25 A HA 0.246 4.620 4.320 0.090 0.000 0.248 25 A C 0.152 177.680 177.584 -0.093 0.000 1.082 25 A CA -0.233 51.744 52.037 -0.099 0.000 0.785 25 A CB 0.278 19.098 19.000 -0.300 0.000 1.020 25 A HN 0.258 nan 8.150 nan 0.000 0.489 26 R N 0.432 120.870 120.500 -0.104 0.000 2.710 26 R HA 0.720 5.114 4.340 0.090 0.000 0.270 26 R C -1.541 174.713 176.300 -0.077 0.000 1.021 26 R CA -0.369 55.686 56.100 -0.076 0.000 0.889 26 R CB 1.073 31.355 30.300 -0.031 0.000 1.243 26 R HN 0.625 nan 8.270 nan 0.000 0.464 27 T N -0.379 114.127 114.554 -0.079 0.000 2.893 27 T HA 0.787 5.190 4.350 0.090 0.000 0.293 27 T C -0.553 174.103 174.700 -0.073 0.000 1.027 27 T CA 0.232 62.295 62.100 -0.061 0.000 0.988 27 T CB 1.571 70.389 68.868 -0.084 0.000 1.043 27 T HN 0.921 nan 8.240 nan 0.000 0.461 28 G N 1.721 110.499 108.800 -0.036 0.000 2.510 28 G HA2 0.660 4.674 3.960 0.090 0.000 0.277 28 G HA3 0.660 4.674 3.960 0.090 0.000 0.277 28 G C -0.910 173.982 174.900 -0.013 0.000 1.223 28 G CA -0.010 45.029 45.100 -0.100 0.000 0.887 28 G HN 1.134 nan 8.290 nan 0.000 0.485 29 T N -1.813 112.720 114.554 -0.035 0.000 2.916 29 T HA 0.711 5.115 4.350 0.090 0.000 0.305 29 T C -1.042 173.709 174.700 0.085 0.000 1.119 29 T CA -0.536 61.582 62.100 0.029 0.000 1.008 29 T CB 1.893 70.746 68.868 -0.025 0.000 1.129 29 T HN 0.574 nan 8.240 nan 0.000 0.480 30 I N 1.849 122.457 120.570 0.063 0.000 2.382 30 I HA 0.362 4.585 4.170 0.090 0.000 0.286 30 I C -0.024 176.022 176.117 -0.117 0.000 1.002 30 I CA -0.699 60.563 61.300 -0.063 0.000 1.135 30 I CB 1.660 39.585 38.000 -0.126 0.000 1.288 30 I HN 0.672 nan 8.210 nan 0.000 0.448 31 E N 7.494 127.599 120.200 -0.158 0.000 2.175 31 E HA 0.641 5.045 4.350 0.090 0.000 0.278 31 E C -0.801 175.741 176.600 -0.097 0.000 0.969 31 E CA -0.491 55.853 56.400 -0.094 0.000 0.796 31 E CB 2.041 31.703 29.700 -0.064 0.000 1.104 31 E HN 0.466 nan 8.360 nan 0.000 0.395 32 M N 1.349 120.934 119.600 -0.025 0.000 2.704 32 M HA 0.302 4.835 4.480 0.090 0.000 0.284 32 M C 0.677 176.996 176.300 0.032 0.000 1.275 32 M CA -0.846 54.478 55.300 0.040 0.000 0.811 32 M CB 1.763 34.417 32.600 0.091 0.000 1.741 32 M HN 0.256 nan 8.290 nan 0.000 0.458 33 K N 0.288 120.716 120.400 0.048 0.000 2.063 33 K HA -0.096 4.278 4.320 0.090 0.000 0.208 33 K C 1.531 178.124 176.600 -0.012 0.000 1.048 33 K CA 1.538 57.836 56.287 0.017 0.000 0.928 33 K CB -0.035 32.478 32.500 0.021 0.000 0.713 33 K HN 0.445 nan 8.250 nan 0.000 0.442 34 R N 0.003 120.495 120.500 -0.014 0.000 2.297 34 R HA 0.068 4.462 4.340 0.090 0.000 0.197 34 R C 0.509 176.784 176.300 -0.042 0.000 0.943 34 R CA 0.312 56.383 56.100 -0.048 0.000 1.038 34 R CB 0.683 30.943 30.300 -0.066 0.000 0.957 34 R HN 0.245 nan 8.270 nan 0.000 0.484 35 G N -0.771 108.019 108.800 -0.017 0.000 2.337 35 G HA2 0.115 4.128 3.960 0.090 0.000 0.298 35 G HA3 0.115 4.128 3.960 0.090 0.000 0.298 35 G C -1.670 173.227 174.900 -0.006 0.000 1.335 35 G CA -0.960 44.127 45.100 -0.021 0.000 0.875 35 G HN -0.100 nan 8.290 nan 0.000 0.579 36 V N 0.419 120.328 119.914 -0.008 0.000 2.532 36 V HA 0.653 4.827 4.120 0.090 0.000 0.295 36 V C 0.113 176.216 176.094 0.016 0.000 1.041 36 V CA -0.512 61.785 62.300 -0.005 0.000 0.926 36 V CB 1.458 33.274 31.823 -0.012 0.000 0.992 36 V HN 0.589 nan 8.190 nan 0.000 0.457 37 I N 4.711 125.292 120.570 0.018 0.000 2.389 37 I HA 0.486 4.710 4.170 0.090 0.000 0.288 37 I C 0.115 176.260 176.117 0.046 0.000 0.999 37 I CA -0.515 60.809 61.300 0.040 0.000 1.129 37 I CB 1.532 39.553 38.000 0.035 0.000 1.288 37 I HN 0.488 nan 8.210 nan 0.000 0.444 38 R N 3.806 124.337 120.500 0.052 0.000 2.308 38 R HA 0.467 4.861 4.340 0.090 0.000 0.305 38 R C -0.123 176.219 176.300 0.071 0.000 1.053 38 R CA -0.356 55.774 56.100 0.050 0.000 0.957 38 R CB 1.166 31.490 30.300 0.039 0.000 1.022 38 R HN 0.659 nan 8.270 nan 0.000 0.461 39 T N 0.377 114.980 114.554 0.082 0.000 2.885 39 T HA 0.467 4.871 4.350 0.090 0.000 0.285 39 T C -2.639 172.099 174.700 0.064 0.000 1.019 39 T CA -2.877 59.283 62.100 0.100 0.000 1.010 39 T CB 2.158 71.123 68.868 0.162 0.000 1.022 39 T HN 0.187 nan 8.240 nan 0.000 0.466 40 P HA 0.408 nan 4.420 nan 0.000 0.265 40 P C -0.984 176.424 177.300 0.179 0.000 1.193 40 P CA -0.100 63.088 63.100 0.146 0.000 0.765 40 P CB 0.366 32.181 31.700 0.192 0.000 0.823 41 A N 3.409 126.358 122.820 0.215 0.000 2.356 41 A HA 0.728 5.102 4.320 0.090 0.000 0.323 41 A C -1.469 176.316 177.584 0.336 0.000 1.119 41 A CA -0.500 51.662 52.037 0.207 0.000 0.790 41 A CB 0.706 19.764 19.000 0.096 0.000 1.273 41 A HN 0.478 nan 8.150 nan 0.000 0.452 42 F N 1.817 121.859 119.950 0.154 0.000 2.493 42 F HA 0.691 5.269 4.527 0.085 0.000 0.329 42 F C -0.471 175.363 175.800 0.057 0.000 1.126 42 F CA -0.807 57.287 58.000 0.155 0.000 0.937 42 F CB 1.627 40.707 39.000 0.133 0.000 1.146 42 F HN 0.482 nan 8.300 nan 0.000 0.442 43 M N 8.262 127.428 119.600 -0.723 0.000 2.101 43 M HA 0.375 4.908 4.480 0.090 0.000 0.340 43 M C -2.514 173.385 176.300 -0.669 0.000 1.057 43 M CA -1.805 53.184 55.300 -0.518 0.000 0.984 43 M CB 1.386 33.752 32.600 -0.390 0.000 1.560 43 M HN 0.326 nan 8.290 nan 0.000 0.435 44 P HA 0.123 nan 4.420 nan 0.000 0.271 44 P C -0.788 176.355 177.300 -0.261 0.000 1.218 44 P CA -0.349 62.629 63.100 -0.205 0.000 0.780 44 P CB 0.652 32.286 31.700 -0.110 0.000 0.901 45 V N 2.981 122.777 119.914 -0.197 0.000 2.432 45 V HA 0.486 4.660 4.120 0.090 0.000 0.275 45 V C 1.006 177.001 176.094 -0.164 0.000 1.043 45 V CA -0.092 62.102 62.300 -0.176 0.000 0.925 45 V CB 0.979 32.726 31.823 -0.126 0.000 0.985 45 V HN 0.719 nan 8.190 nan 0.000 0.466 46 G N 2.793 111.485 108.800 -0.179 0.000 2.547 46 G HA2 0.410 4.423 3.960 0.090 0.000 0.327 46 G HA3 0.410 4.423 3.960 0.090 0.000 0.327 46 G C 0.597 175.424 174.900 -0.123 0.000 1.118 46 G CA -0.103 44.898 45.100 -0.164 0.000 1.022 46 G HN 0.677 nan 8.290 nan 0.000 0.464 47 T N 2.405 116.877 114.554 -0.136 0.000 2.643 47 T HA 0.023 4.426 4.350 0.090 0.000 0.256 47 T C 1.959 176.573 174.700 -0.142 0.000 1.061 47 T CA 1.473 63.457 62.100 -0.195 0.000 1.163 47 T CB 0.052 68.722 68.868 -0.331 0.000 0.865 47 T HN 0.573 nan 8.240 nan 0.000 0.407 48 A N 0.430 123.181 122.820 -0.114 0.000 3.282 48 A HA 0.719 5.093 4.320 0.090 0.000 0.287 48 A C 1.021 178.620 177.584 0.025 0.000 1.366 48 A CA 0.233 52.259 52.037 -0.019 0.000 1.069 48 A CB -1.216 17.775 19.000 -0.015 0.000 1.109 48 A HN 1.037 nan 8.150 nan 0.000 0.638 49 A N -0.698 122.137 122.820 0.025 0.000 2.872 49 A HA -0.069 4.304 4.320 0.090 0.000 0.273 49 A C 0.582 178.151 177.584 -0.024 0.000 1.442 49 A CA 1.376 53.444 52.037 0.052 0.000 0.801 49 A CB -2.214 16.926 19.000 0.233 0.000 1.031 49 A HN 2.133 nan 8.150 nan 0.000 0.582 50 T N -1.499 113.017 114.554 -0.063 0.000 3.159 50 T HA 0.480 4.883 4.350 0.090 0.000 0.343 50 T C -0.731 173.909 174.700 -0.101 0.000 1.364 50 T CA 0.302 62.353 62.100 -0.081 0.000 1.102 50 T CB 1.343 70.170 68.868 -0.067 0.000 1.263 50 T HN 1.185 nan 8.240 nan 0.000 0.477 51 V N 6.555 126.402 119.914 -0.113 0.000 2.389 51 V HA 0.360 4.534 4.120 0.090 0.000 0.264 51 V C 0.995 177.044 176.094 -0.074 0.000 1.049 51 V CA -0.715 61.515 62.300 -0.116 0.000 0.932 51 V CB 0.924 32.661 31.823 -0.144 0.000 1.011 51 V HN 0.825 nan 8.190 nan 0.000 0.475 52 K N 4.942 125.301 120.400 -0.068 0.000 2.434 52 K HA -0.162 4.212 4.320 0.090 0.000 0.266 52 K C 1.118 177.696 176.600 -0.037 0.000 1.096 52 K CA 1.091 57.347 56.287 -0.051 0.000 1.182 52 K CB -0.306 32.166 32.500 -0.047 0.000 0.813 52 K HN 1.297 nan 8.250 nan 0.000 0.490 53 A N 3.173 125.972 122.820 -0.036 0.000 2.861 53 A HA -0.213 4.160 4.320 0.090 0.000 0.261 53 A C -0.154 177.420 177.584 -0.016 0.000 1.351 53 A CA 1.334 53.353 52.037 -0.029 0.000 0.904 53 A CB -1.814 17.165 19.000 -0.034 0.000 1.076 53 A HN 0.566 nan 8.150 nan 0.000 0.729 54 L N -1.172 120.043 121.223 -0.013 0.000 2.408 54 L HA 0.468 4.862 4.340 0.090 0.000 0.268 54 L C 0.369 177.249 176.870 0.016 0.000 0.986 54 L CA -0.862 53.983 54.840 0.009 0.000 0.820 54 L CB 1.962 44.031 42.059 0.016 0.000 1.303 54 L HN 0.245 nan 8.230 nan 0.000 0.411 55 K N 2.431 122.854 120.400 0.039 0.000 2.202 55 K HA 0.210 4.584 4.320 0.090 0.000 0.264 55 K C -1.665 174.994 176.600 0.099 0.000 1.010 55 K CA -1.485 54.834 56.287 0.053 0.000 0.940 55 K CB 1.142 33.676 32.500 0.056 0.000 0.983 55 K HN 0.222 nan 8.250 nan 0.000 0.475 56 P HA -0.272 nan 4.420 nan 0.000 0.216 56 P C 0.821 178.305 177.300 0.306 0.000 1.153 56 P CA 1.419 64.697 63.100 0.297 0.000 0.858 56 P CB 0.107 32.014 31.700 0.344 0.000 0.789 57 E N -1.091 119.216 120.200 0.177 0.000 2.153 57 E HA -0.151 4.252 4.350 0.090 0.000 0.194 57 E C 1.257 177.945 176.600 0.146 0.000 0.988 57 E CA 1.594 58.073 56.400 0.133 0.000 0.811 57 E CB -1.464 28.286 29.700 0.084 0.000 0.746 57 E HN 0.173 nan 8.360 nan 0.000 0.466 58 T N 1.043 115.681 114.554 0.140 0.000 2.904 58 T HA -0.037 4.367 4.350 0.090 0.000 0.267 58 T C 2.077 176.870 174.700 0.154 0.000 1.059 58 T CA 1.042 63.221 62.100 0.132 0.000 1.137 58 T CB -0.058 68.874 68.868 0.107 0.000 0.879 58 T HN 0.034 nan 8.240 nan 0.000 0.467 59 V N 1.752 121.773 119.914 0.180 0.000 2.358 59 V HA -0.122 4.052 4.120 0.090 0.000 0.246 59 V C 2.676 178.940 176.094 0.283 0.000 1.047 59 V CA 1.494 63.903 62.300 0.183 0.000 1.035 59 V CB -0.537 31.345 31.823 0.098 0.000 0.658 59 V HN 0.231 nan 8.190 nan 0.000 0.452 60 R N 1.280 122.009 120.500 0.382 0.000 2.096 60 R HA -0.061 4.333 4.340 0.090 0.000 0.235 60 R C 2.133 178.544 176.300 0.184 0.000 1.127 60 R CA 1.839 58.117 56.100 0.296 0.000 0.968 60 R CB -1.083 29.302 30.300 0.142 0.000 0.861 60 R HN 0.437 nan 8.270 nan 0.000 0.440 61 A N -0.466 122.450 122.820 0.161 0.000 1.978 61 A HA -0.167 4.207 4.320 0.090 0.000 0.220 61 A C 2.081 179.759 177.584 0.157 0.000 1.170 61 A CA 2.101 54.220 52.037 0.138 0.000 0.636 61 A CB -1.164 17.915 19.000 0.131 0.000 0.810 61 A HN 0.627 nan 8.150 nan 0.000 0.448 62 T N -4.390 110.263 114.554 0.166 0.000 3.072 62 T HA 0.337 4.740 4.350 0.090 0.000 0.266 62 T C 1.407 176.207 174.700 0.168 0.000 1.127 62 T CA 1.305 63.504 62.100 0.164 0.000 1.107 62 T CB -0.067 68.886 68.868 0.140 0.000 0.910 62 T HN 1.703 nan 8.240 nan 0.000 0.513 63 G N 0.707 109.608 108.800 0.169 0.000 2.168 63 G HA2 0.083 4.097 3.960 0.090 0.000 0.197 63 G HA3 0.083 4.097 3.960 0.090 0.000 0.197 63 G C 0.213 175.215 174.900 0.170 0.000 0.997 63 G CA -0.203 44.990 45.100 0.155 0.000 0.658 63 G HN 1.097 nan 8.290 nan 0.000 0.513 64 A N 0.322 123.269 122.820 0.211 0.000 2.488 64 A HA 0.550 4.924 4.320 0.090 0.000 0.249 64 A C 1.026 178.796 177.584 0.310 0.000 1.083 64 A CA 0.856 53.036 52.037 0.240 0.000 0.768 64 A CB 0.319 19.447 19.000 0.214 0.000 1.017 64 A HN 0.162 nan 8.150 nan 0.000 0.496 65 D N 0.738 121.285 120.400 0.245 0.000 2.355 65 D HA 0.196 4.890 4.640 0.090 0.000 0.206 65 D C 0.241 176.744 176.300 0.339 0.000 1.010 65 D CA 0.889 55.028 54.000 0.232 0.000 0.875 65 D CB 0.444 41.322 40.800 0.131 0.000 0.966 65 D HN 0.579 nan 8.370 nan 0.000 0.512 66 I N 0.477 121.228 120.570 0.303 0.000 2.841 66 I HA 0.299 4.522 4.170 0.090 0.000 0.298 66 I C -1.711 174.386 176.117 -0.033 0.000 1.304 66 I CA -0.986 60.460 61.300 0.243 0.000 1.019 66 I CB 2.267 40.317 38.000 0.083 0.000 1.282 66 I HN -0.227 nan 8.210 nan 0.000 0.432 67 I N 3.933 124.364 120.570 -0.231 0.000 3.002 67 I HA 0.602 4.826 4.170 0.090 0.000 0.310 67 I C -1.781 174.149 176.117 -0.312 0.000 1.087 67 I CA -0.942 60.099 61.300 -0.432 0.000 1.017 67 I CB 2.087 39.598 38.000 -0.814 0.000 1.226 67 I HN 0.601 nan 8.210 nan 0.000 0.443 68 L N 2.432 123.483 121.223 -0.287 0.000 2.317 68 L HA 0.844 5.238 4.340 0.090 0.000 0.281 68 L C -0.030 176.736 176.870 -0.173 0.000 1.024 68 L CA -0.191 54.525 54.840 -0.207 0.000 0.810 68 L CB 1.491 43.442 42.059 -0.180 0.000 1.240 68 L HN 0.909 nan 8.230 nan 0.000 0.427 69 G N 2.646 111.375 108.800 -0.118 0.000 2.416 69 G HA2 0.316 4.330 3.960 0.090 0.000 0.324 69 G HA3 0.316 4.330 3.960 0.090 0.000 0.324 69 G C -1.045 173.852 174.900 -0.006 0.000 1.194 69 G CA -0.636 44.419 45.100 -0.075 0.000 0.922 69 G HN 0.774 nan 8.290 nan 0.000 0.467 70 N N 2.019 120.744 118.700 0.041 0.000 2.402 70 N HA 0.173 4.967 4.740 0.090 0.000 0.252 70 N C 1.322 176.939 175.510 0.178 0.000 1.118 70 N CA -0.339 52.802 53.050 0.152 0.000 0.945 70 N CB 1.249 39.913 38.487 0.296 0.000 1.147 70 N HN 0.415 nan 8.380 nan 0.000 0.495 71 T N 0.960 115.601 114.554 0.146 0.000 2.788 71 T HA -0.226 4.178 4.350 0.090 0.000 0.268 71 T C 1.524 176.306 174.700 0.136 0.000 1.044 71 T CA 1.096 63.270 62.100 0.123 0.000 1.139 71 T CB -0.353 68.587 68.868 0.121 0.000 0.867 71 T HN 0.551 nan 8.240 nan 0.000 0.454 72 Y N 2.121 122.446 120.300 0.041 0.000 2.097 72 Y HA -0.278 4.326 4.550 0.089 0.000 0.282 72 Y C 2.524 178.393 175.900 -0.053 0.000 1.152 72 Y CA 1.543 59.612 58.100 -0.051 0.000 1.136 72 Y CB -0.689 37.661 38.460 -0.184 0.000 0.975 72 Y HN 0.394 nan 8.280 nan 0.000 0.498 73 H N -0.245 118.797 119.070 -0.046 0.000 2.321 73 H HA -0.152 4.460 4.556 0.092 0.000 0.300 73 H C 2.438 177.698 175.328 -0.112 0.000 1.087 73 H CA 1.977 57.958 56.048 -0.112 0.000 1.319 73 H CB -0.562 29.225 29.762 0.040 0.000 1.379 73 H HN 0.378 nan 8.280 nan 0.000 0.501 74 L N 0.923 122.192 121.223 0.077 0.000 2.131 74 L HA -0.185 4.209 4.340 0.090 0.000 0.210 74 L C 2.877 179.718 176.870 -0.048 0.000 1.092 74 L CA 1.125 55.974 54.840 0.016 0.000 0.759 74 L CB -0.410 41.662 42.059 0.022 0.000 0.903 74 L HN 0.303 nan 8.230 nan 0.000 0.435 75 M N -1.448 118.113 119.600 -0.065 0.000 2.394 75 M HA -0.110 4.424 4.480 0.090 0.000 0.264 75 M C 1.811 178.038 176.300 -0.120 0.000 1.073 75 M CA 1.718 56.971 55.300 -0.079 0.000 1.111 75 M CB -0.215 32.361 32.600 -0.039 0.000 1.401 75 M HN 0.137 nan 8.290 nan 0.000 0.448 76 L N -0.230 120.891 121.223 -0.170 0.000 2.130 76 L HA 0.203 4.597 4.340 0.090 0.000 0.200 76 L C 1.086 177.884 176.870 -0.121 0.000 1.075 76 L CA 0.595 55.327 54.840 -0.181 0.000 0.768 76 L CB -0.094 41.793 42.059 -0.286 0.000 0.933 76 L HN 0.251 nan 8.230 nan 0.000 0.451 77 R N 0.024 120.471 120.500 -0.088 0.000 2.514 77 R HA 0.236 4.630 4.340 0.090 0.000 0.296 77 R C -2.089 174.206 176.300 -0.009 0.000 1.012 77 R CA -1.289 54.786 56.100 -0.041 0.000 0.897 77 R CB 2.264 32.551 30.300 -0.022 0.000 1.184 77 R HN -0.160 nan 8.270 nan 0.000 0.440 78 P HA 0.133 nan 4.420 nan 0.000 0.255 78 P C -0.156 177.086 177.300 -0.097 0.000 1.248 78 P CA 0.265 63.333 63.100 -0.053 0.000 0.807 78 P CB 0.785 32.453 31.700 -0.053 0.000 1.150 79 G N 0.056 108.793 108.800 -0.106 0.000 3.069 79 G HA2 0.056 4.069 3.960 0.090 0.000 0.686 79 G HA3 0.056 4.069 3.960 0.090 0.000 0.686 79 G C 0.701 175.524 174.900 -0.128 0.000 1.161 79 G CA -0.448 44.587 45.100 -0.108 0.000 0.804 79 G HN 0.163 nan 8.290 nan 0.000 0.608 80 A N 1.360 124.119 122.820 -0.103 0.000 1.902 80 A HA 0.053 4.427 4.320 0.090 0.000 0.217 80 A C 2.121 179.639 177.584 -0.111 0.000 1.181 80 A CA 2.491 54.467 52.037 -0.101 0.000 0.623 80 A CB -0.345 18.616 19.000 -0.065 0.000 0.818 80 A HN 0.916 nan 8.150 nan 0.000 0.443 81 E N -0.606 119.539 120.200 -0.093 0.000 2.077 81 E HA -0.167 4.237 4.350 0.090 0.000 0.193 81 E C 2.166 178.704 176.600 -0.104 0.000 0.989 81 E CA 1.427 57.777 56.400 -0.083 0.000 0.800 81 E CB -0.238 29.424 29.700 -0.063 0.000 0.746 81 E HN 0.655 nan 8.360 nan 0.000 0.452 82 R N 0.401 120.826 120.500 -0.125 0.000 2.075 82 R HA -0.064 4.330 4.340 0.090 0.000 0.232 82 R C 2.185 178.351 176.300 -0.224 0.000 1.126 82 R CA 1.194 57.205 56.100 -0.147 0.000 0.963 82 R CB -0.268 29.945 30.300 -0.145 0.000 0.858 82 R HN 0.172 nan 8.270 nan 0.000 0.435 83 I N 0.874 121.260 120.570 -0.307 0.000 2.226 83 I HA -0.259 3.965 4.170 0.090 0.000 0.245 83 I C 2.558 178.538 176.117 -0.230 0.000 1.100 83 I CA 1.307 62.354 61.300 -0.420 0.000 1.374 83 I CB -0.400 37.348 38.000 -0.420 0.000 1.057 83 I HN 0.336 nan 8.210 nan 0.000 0.413 84 A N 0.643 123.366 122.820 -0.162 0.000 1.877 84 A HA -0.276 4.098 4.320 0.090 0.000 0.216 84 A C 2.394 179.926 177.584 -0.087 0.000 1.186 84 A CA 1.949 53.916 52.037 -0.116 0.000 0.620 84 A CB -0.570 18.363 19.000 -0.112 0.000 0.822 84 A HN 0.347 nan 8.150 nan 0.000 0.443 85 K N -0.962 119.387 120.400 -0.085 0.000 2.103 85 K HA -0.113 4.261 4.320 0.090 0.000 0.207 85 K C 1.275 177.849 176.600 -0.042 0.000 1.048 85 K CA 1.203 57.456 56.287 -0.057 0.000 0.930 85 K CB -0.193 32.275 32.500 -0.055 0.000 0.716 85 K HN 0.314 nan 8.250 nan 0.000 0.444 86 L N -0.250 120.934 121.223 -0.064 0.000 2.610 86 L HA 0.099 4.493 4.340 0.090 0.000 0.232 86 L C 1.308 178.195 176.870 0.029 0.000 1.149 86 L CA 1.562 56.394 54.840 -0.013 0.000 0.872 86 L CB 0.280 42.316 42.059 -0.037 0.000 0.992 86 L HN 0.550 nan 8.230 nan 0.000 0.447 87 G N -2.281 106.520 108.800 0.002 0.000 2.205 87 G HA2 0.151 4.165 3.960 0.090 0.000 0.180 87 G HA3 0.151 4.165 3.960 0.090 0.000 0.180 87 G C 0.648 175.573 174.900 0.041 0.000 1.004 87 G CA -0.284 44.834 45.100 0.029 0.000 0.670 87 G HN 0.859 nan 8.290 nan 0.000 0.496 88 G N -1.547 107.260 108.800 0.011 0.000 2.662 88 G HA2 0.197 4.211 3.960 0.090 0.000 0.686 88 G HA3 0.197 4.211 3.960 0.090 0.000 0.686 88 G C 0.461 175.419 174.900 0.097 0.000 1.271 88 G CA -0.049 45.073 45.100 0.036 0.000 0.816 88 G HN 1.477 nan 8.290 nan 0.000 0.608 89 L N 0.537 121.808 121.223 0.079 0.000 2.042 89 L HA 0.036 4.429 4.340 0.090 0.000 0.210 89 L C 2.572 179.519 176.870 0.129 0.000 1.076 89 L CA 3.218 58.109 54.840 0.086 0.000 0.749 89 L CB -1.002 41.037 42.059 -0.034 0.000 0.893 89 L HN 0.773 nan 8.230 nan 0.000 0.432 90 H N -1.591 117.573 119.070 0.157 0.000 2.265 90 H HA -0.168 4.440 4.556 0.088 0.000 0.295 90 H C 2.550 177.970 175.328 0.154 0.000 1.084 90 H CA 2.157 58.309 56.048 0.173 0.000 1.261 90 H CB -0.621 29.213 29.762 0.120 0.000 1.360 90 H HN 0.430 nan 8.280 nan 0.000 0.487 91 S N -0.409 115.450 115.700 0.266 0.000 2.402 91 S HA -0.178 4.346 4.470 0.090 0.000 0.229 91 S C 2.028 176.749 174.600 0.202 0.000 1.021 91 S CA 0.960 59.271 58.200 0.185 0.000 0.974 91 S CB -0.479 62.806 63.200 0.143 0.000 0.800 91 S HN 0.349 nan 8.310 nan 0.000 0.484 92 F N 3.163 123.148 119.950 0.058 0.000 2.075 92 F HA -0.029 4.557 4.527 0.098 0.000 0.297 92 F C 2.190 178.013 175.800 0.038 0.000 1.113 92 F CA 2.167 60.187 58.000 0.034 0.000 1.218 92 F CB -0.546 38.464 39.000 0.017 0.000 0.984 92 F HN 0.393 nan 8.300 nan 0.000 0.472 93 M N -1.488 118.145 119.600 0.055 0.000 2.541 93 M HA 0.394 4.928 4.480 0.090 0.000 0.252 93 M C 1.342 177.661 176.300 0.033 0.000 1.125 93 M CA 1.058 56.324 55.300 -0.056 0.000 1.091 93 M CB -0.001 32.605 32.600 0.009 0.000 1.420 93 M HN 0.240 nan 8.290 nan 0.000 0.486 94 G N 1.258 110.118 108.800 0.100 0.000 2.149 94 G HA2 -0.237 3.776 3.960 0.090 0.000 0.235 94 G HA3 -0.237 3.776 3.960 0.090 0.000 0.235 94 G C -0.702 174.321 174.900 0.205 0.000 1.018 94 G CA 0.099 45.268 45.100 0.115 0.000 0.728 94 G HN 0.755 nan 8.290 nan 0.000 0.508 95 W N 1.967 123.293 121.300 0.042 0.000 2.361 95 W HA 0.509 5.212 4.660 0.072 0.000 0.314 95 W C 0.156 176.769 176.519 0.156 0.000 1.041 95 W CA -0.076 57.304 57.345 0.058 0.000 1.241 95 W CB 1.224 30.690 29.460 0.010 0.000 1.279 95 W HN 0.260 nan 8.180 nan 0.000 0.436 96 D N 3.823 124.059 120.400 -0.274 0.000 2.349 96 D HA 0.066 4.759 4.640 0.090 0.000 0.214 96 D C 0.446 176.567 176.300 -0.298 0.000 1.063 96 D CA 0.120 54.015 54.000 -0.175 0.000 0.847 96 D CB 0.330 41.035 40.800 -0.157 0.000 0.933 96 D HN 0.239 nan 8.370 nan 0.000 0.513 97 R N 0.654 120.714 120.500 -0.734 0.000 2.541 97 R HA 0.436 4.830 4.340 0.090 0.000 0.254 97 R C -2.301 174.117 176.300 0.198 0.000 1.130 97 R CA -1.852 54.019 56.100 -0.383 0.000 1.152 97 R CB 0.174 30.116 30.300 -0.596 0.000 1.222 97 R HN 0.027 nan 8.270 nan 0.000 0.579 98 P HA 0.042 nan 4.420 nan 0.000 0.268 98 P C -0.627 176.954 177.300 0.468 0.000 1.208 98 P CA 0.705 64.022 63.100 0.362 0.000 0.777 98 P CB 0.534 32.350 31.700 0.193 0.000 0.875 99 I N 2.035 122.795 120.570 0.317 0.000 2.533 99 I HA 0.348 4.572 4.170 0.090 0.000 0.290 99 I C -0.056 176.064 176.117 0.005 0.000 1.056 99 I CA -0.997 60.356 61.300 0.090 0.000 1.057 99 I CB 2.279 40.243 38.000 -0.060 0.000 1.240 99 I HN 0.190 nan 8.210 nan 0.000 0.423 100 L N 6.449 127.615 121.223 -0.095 0.000 2.307 100 L HA 0.641 5.034 4.340 0.090 0.000 0.284 100 L C -0.153 176.651 176.870 -0.109 0.000 1.023 100 L CA -0.015 54.733 54.840 -0.154 0.000 0.810 100 L CB 1.583 43.468 42.059 -0.291 0.000 1.231 100 L HN 0.717 nan 8.230 nan 0.000 0.423 101 T N -0.268 114.249 114.554 -0.063 0.000 2.855 101 T HA 0.519 4.922 4.350 0.090 0.000 0.281 101 T C -0.504 174.203 174.700 0.012 0.000 1.007 101 T CA -0.982 61.109 62.100 -0.016 0.000 1.009 101 T CB 1.468 70.347 68.868 0.018 0.000 0.983 101 T HN 0.621 nan 8.240 nan 0.000 0.455 102 D N 1.282 121.705 120.400 0.037 0.000 2.414 102 D HA 0.230 4.924 4.640 0.090 0.000 0.251 102 D C 1.449 177.823 176.300 0.123 0.000 1.252 102 D CA -0.424 53.615 54.000 0.065 0.000 0.999 102 D CB 0.238 41.062 40.800 0.040 0.000 1.093 102 D HN 0.510 nan 8.370 nan 0.000 0.515 103 S N -2.367 113.442 115.700 0.182 0.000 2.470 103 S HA 0.241 4.765 4.470 0.090 0.000 0.225 103 S C 1.808 176.601 174.600 0.322 0.000 1.006 103 S CA 0.536 58.907 58.200 0.284 0.000 0.934 103 S CB -0.468 62.973 63.200 0.403 0.000 0.778 103 S HN 1.257 nan 8.310 nan 0.000 0.517 104 G N 0.363 109.326 108.800 0.272 0.000 2.232 104 G HA2 -0.202 3.812 3.960 0.090 0.000 0.226 104 G HA3 -0.202 3.812 3.960 0.090 0.000 0.226 104 G C 1.063 176.086 174.900 0.205 0.000 0.996 104 G CA 0.120 45.372 45.100 0.254 0.000 0.626 104 G HN 0.956 nan 8.290 nan 0.000 0.509 105 G N 0.028 108.999 108.800 0.285 0.000 2.418 105 G HA2 -0.020 3.994 3.960 0.090 0.000 0.217 105 G HA3 -0.020 3.994 3.960 0.090 0.000 0.217 105 G C 1.395 176.218 174.900 -0.128 0.000 1.158 105 G CA 1.755 46.886 45.100 0.053 0.000 0.771 105 G HN 0.514 nan 8.290 nan 0.000 0.545 106 Y N 0.829 121.047 120.300 -0.137 0.000 2.128 106 Y HA -0.144 4.461 4.550 0.091 0.000 0.284 106 Y C 3.213 178.979 175.900 -0.223 0.000 1.154 106 Y CA 1.842 59.852 58.100 -0.151 0.000 1.149 106 Y CB -0.371 38.026 38.460 -0.105 0.000 0.976 106 Y HN 0.246 nan 8.280 nan 0.000 0.505 107 Q N -0.830 118.900 119.800 -0.118 0.000 2.230 107 Q HA -0.114 4.280 4.340 0.090 0.000 0.202 107 Q C 2.336 177.809 176.000 -0.878 0.000 0.963 107 Q CA 1.224 56.778 55.803 -0.415 0.000 0.866 107 Q CB -0.216 28.306 28.738 -0.361 0.000 0.931 107 Q HN 0.335 nan 8.270 nan 0.000 0.452 108 V N 0.951 120.373 119.914 -0.819 0.000 2.295 108 V HA -0.270 3.904 4.120 0.090 0.000 0.246 108 V C 2.125 177.904 176.094 -0.525 0.000 1.049 108 V CA 1.733 63.481 62.300 -0.919 0.000 1.024 108 V CB -0.339 31.048 31.823 -0.726 0.000 0.648 108 V HN 0.419 nan 8.190 nan 0.000 0.447 109 M N -0.736 118.662 119.600 -0.336 0.000 2.632 109 M HA -0.087 4.446 4.480 0.090 0.000 0.256 109 M C 1.677 177.868 176.300 -0.181 0.000 1.080 109 M CA 1.097 56.273 55.300 -0.206 0.000 1.084 109 M CB 0.005 32.497 32.600 -0.178 0.000 1.439 109 M HN 0.362 nan 8.290 nan 0.000 0.509 110 S N -0.844 114.713 115.700 -0.238 0.000 2.539 110 S HA 0.248 4.771 4.470 0.090 0.000 0.226 110 S C 1.239 175.718 174.600 -0.201 0.000 1.054 110 S CA 0.040 58.134 58.200 -0.177 0.000 0.910 110 S CB 0.444 63.562 63.200 -0.138 0.000 0.818 110 S HN 0.434 nan 8.310 nan 0.000 0.490 111 L N 0.763 121.791 121.223 -0.325 0.000 2.966 111 L HA 0.366 4.759 4.340 0.090 0.000 0.262 111 L C -0.037 176.739 176.870 -0.156 0.000 1.165 111 L CA 0.017 54.664 54.840 -0.321 0.000 0.978 111 L CB 0.598 42.365 42.059 -0.487 0.000 1.337 111 L HN 0.018 nan 8.230 nan 0.000 0.563 112 S N -0.272 115.352 115.700 -0.128 0.000 2.616 112 S HA 0.356 4.880 4.470 0.090 0.000 0.277 112 S C 0.072 174.752 174.600 0.133 0.000 1.234 112 S CA -0.302 57.969 58.200 0.119 0.000 1.028 112 S CB 2.091 65.323 63.200 0.053 0.000 0.988 112 S HN 0.120 nan 8.310 nan 0.000 0.522 113 S N 1.337 117.166 115.700 0.215 0.000 2.585 113 S HA 0.450 4.973 4.470 0.090 0.000 0.277 113 S C 0.121 174.818 174.600 0.161 0.000 1.241 113 S CA -0.679 57.614 58.200 0.156 0.000 1.041 113 S CB -0.406 62.884 63.200 0.150 0.000 0.987 113 S HN 0.670 nan 8.310 nan 0.000 0.512 114 L N 2.511 123.802 121.223 0.113 0.000 3.887 114 L HA -0.150 4.243 4.340 0.090 0.000 0.546 114 L C 0.595 177.547 176.870 0.137 0.000 1.196 114 L CA 0.073 54.975 54.840 0.104 0.000 0.777 114 L CB -2.075 40.037 42.059 0.088 0.000 1.346 114 L HN 0.719 nan 8.230 nan 0.000 0.810 115 T N 1.743 116.373 114.554 0.128 0.000 2.907 115 T HA 0.301 4.705 4.350 0.090 0.000 0.298 115 T C 0.166 174.942 174.700 0.128 0.000 1.017 115 T CA -0.250 61.943 62.100 0.155 0.000 1.118 115 T CB 0.911 69.835 68.868 0.094 0.000 0.948 115 T HN 0.396 nan 8.240 nan 0.000 0.531 116 K N 4.412 124.906 120.400 0.155 0.000 2.559 116 K HA 0.255 4.628 4.320 0.090 0.000 0.249 116 K C -0.632 176.058 176.600 0.151 0.000 0.958 116 K CA -0.778 55.585 56.287 0.127 0.000 0.901 116 K CB 0.770 33.337 32.500 0.112 0.000 1.124 116 K HN 0.527 nan 8.250 nan 0.000 0.437 117 Q N 1.892 121.772 119.800 0.133 0.000 2.261 117 Q HA 0.275 4.668 4.340 0.090 0.000 0.252 117 Q C -0.380 175.717 176.000 0.163 0.000 0.915 117 Q CA -0.179 55.724 55.803 0.167 0.000 0.915 117 Q CB 1.817 30.623 28.738 0.113 0.000 1.204 117 Q HN 0.861 nan 8.270 nan 0.000 0.421 118 S N -0.389 115.453 115.700 0.237 0.000 2.615 118 S HA 0.211 4.735 4.470 0.090 0.000 0.269 118 S C 0.435 175.243 174.600 0.347 0.000 1.161 118 S CA -0.723 57.604 58.200 0.212 0.000 0.817 118 S CB 1.294 64.593 63.200 0.165 0.000 1.131 118 S HN 0.458 nan 8.310 nan 0.000 0.467 119 E N 0.774 121.142 120.200 0.279 0.000 2.204 119 E HA -0.104 4.300 4.350 0.090 0.000 0.194 119 E C 1.558 178.477 176.600 0.532 0.000 0.989 119 E CA 1.865 58.494 56.400 0.383 0.000 0.824 119 E CB -0.102 29.727 29.700 0.215 0.000 0.756 119 E HN 0.731 nan 8.360 nan 0.000 0.477 120 E N -1.186 119.194 120.200 0.300 0.000 2.216 120 E HA 0.061 4.464 4.350 0.090 0.000 0.192 120 E C 0.756 177.359 176.600 0.005 0.000 0.988 120 E CA 0.737 57.223 56.400 0.143 0.000 0.834 120 E CB 0.172 29.920 29.700 0.080 0.000 0.772 120 E HN 0.260 nan 8.360 nan 0.000 0.479 121 G N -0.478 108.399 108.800 0.127 0.000 2.441 121 G HA2 0.128 4.142 3.960 0.090 0.000 0.222 121 G HA3 0.128 4.142 3.960 0.090 0.000 0.222 121 G C -1.703 173.331 174.900 0.223 0.000 1.254 121 G CA -0.212 44.868 45.100 -0.033 0.000 0.959 121 G HN 0.230 nan 8.290 nan 0.000 0.474 122 V N 0.298 120.338 119.914 0.210 0.000 2.709 122 V HA 0.806 4.980 4.120 0.090 0.000 0.308 122 V C -0.455 175.824 176.094 0.308 0.000 1.062 122 V CA 0.073 62.548 62.300 0.291 0.000 0.901 122 V CB 1.845 33.879 31.823 0.352 0.000 1.003 122 V HN 1.091 nan 8.190 nan 0.000 0.425 123 T N 7.771 122.482 114.554 0.262 0.000 2.859 123 T HA 0.832 5.235 4.350 0.090 0.000 0.281 123 T C -0.819 174.067 174.700 0.310 0.000 1.005 123 T CA -0.036 62.178 62.100 0.189 0.000 1.025 123 T CB 1.031 69.954 68.868 0.092 0.000 0.977 123 T HN 0.812 nan 8.240 nan 0.000 0.458 124 F N -0.676 119.342 119.950 0.113 0.000 2.779 124 F HA 0.726 5.307 4.527 0.089 0.000 0.316 124 F C -1.399 174.479 175.800 0.130 0.000 1.164 124 F CA -1.558 56.511 58.000 0.114 0.000 0.924 124 F CB 1.284 40.358 39.000 0.124 0.000 1.348 124 F HN 0.191 nan 8.300 nan 0.000 0.467 125 K N 1.375 121.972 120.400 0.328 0.000 2.274 125 K HA 0.478 4.852 4.320 0.090 0.000 0.262 125 K C -0.447 176.365 176.600 0.353 0.000 0.961 125 K CA -0.898 55.515 56.287 0.209 0.000 0.833 125 K CB 1.858 34.452 32.500 0.157 0.000 1.102 125 K HN 0.773 nan 8.250 nan 0.000 0.436 126 S N 2.259 118.099 115.700 0.234 0.000 2.558 126 S HA -0.070 4.453 4.470 0.090 0.000 0.288 126 S C 1.115 175.827 174.600 0.185 0.000 1.318 126 S CA -0.440 57.902 58.200 0.238 0.000 1.056 126 S CB 0.272 63.480 63.200 0.013 0.000 0.853 126 S HN 0.768 nan 8.310 nan 0.000 0.505 127 H N 4.532 123.725 119.070 0.205 0.000 2.572 127 H HA 0.175 4.784 4.556 0.089 0.000 0.278 127 H C 0.526 175.915 175.328 0.102 0.000 1.050 127 H CA 0.476 56.614 56.048 0.151 0.000 1.168 127 H CB -0.577 29.287 29.762 0.169 0.000 1.316 127 H HN 0.646 nan 8.280 nan 0.000 0.610 128 L N -2.326 118.818 121.223 -0.132 0.000 3.467 128 L HA 0.468 4.862 4.340 0.090 0.000 0.315 128 L C -0.455 176.389 176.870 -0.043 0.000 1.184 128 L CA -0.063 54.718 54.840 -0.099 0.000 1.124 128 L CB 0.621 42.559 42.059 -0.201 0.000 1.585 128 L HN 0.001 nan 8.230 nan 0.000 0.617 129 D N 0.370 120.751 120.400 -0.031 0.000 3.496 129 D HA 0.432 5.126 4.640 0.090 0.000 0.225 129 D C 0.410 176.707 176.300 -0.004 0.000 1.490 129 D CA 0.894 54.884 54.000 -0.017 0.000 1.147 129 D CB 0.070 40.847 40.800 -0.038 0.000 1.335 129 D HN 0.430 nan 8.370 nan 0.000 0.720 130 G N 1.027 109.837 108.800 0.016 0.000 2.662 130 G HA2 0.136 4.150 3.960 0.090 0.000 0.236 130 G HA3 0.136 4.150 3.960 0.090 0.000 0.236 130 G C -0.054 174.873 174.900 0.045 0.000 1.212 130 G CA 0.258 45.374 45.100 0.026 0.000 0.968 130 G HN 1.409 nan 8.290 nan 0.000 0.576 131 S N -0.293 115.447 115.700 0.067 0.000 2.856 131 S HA 0.421 4.945 4.470 0.090 0.000 0.140 131 S C -0.187 174.416 174.600 0.005 0.000 0.931 131 S CA 0.161 58.398 58.200 0.062 0.000 0.993 131 S CB 0.142 63.386 63.200 0.073 0.000 1.688 131 S HN 0.959 nan 8.310 nan 0.000 0.529 132 R N 3.358 123.685 120.500 -0.288 0.000 2.513 132 R HA 0.173 4.567 4.340 0.090 0.000 0.333 132 R C 1.485 177.191 176.300 -0.990 0.000 0.925 132 R CA 0.566 56.144 56.100 -0.870 0.000 1.072 132 R CB -0.416 29.630 30.300 -0.423 0.000 0.914 132 R HN 0.710 nan 8.270 nan 0.000 0.408 133 H N 0.609 119.366 119.070 -0.521 0.000 2.740 133 H HA 0.224 4.834 4.556 0.090 0.000 0.265 133 H C 0.070 175.012 175.328 -0.643 0.000 0.978 133 H CA -0.229 55.364 56.048 -0.760 0.000 1.198 133 H CB 0.566 30.099 29.762 -0.381 0.000 1.467 133 H HN 0.261 nan 8.280 nan 0.000 0.511 134 M N 1.862 121.285 119.600 -0.295 0.000 2.326 134 M HA 0.409 4.943 4.480 0.090 0.000 0.306 134 M C -2.014 174.281 176.300 -0.008 0.000 1.054 134 M CA -1.317 53.939 55.300 -0.074 0.000 0.922 134 M CB 2.522 35.108 32.600 -0.022 0.000 1.632 134 M HN 0.185 nan 8.290 nan 0.000 0.436 135 L N 4.910 126.169 121.223 0.060 0.000 2.446 135 L HA 0.628 5.021 4.340 0.090 0.000 0.268 135 L C -0.839 175.753 176.870 -0.464 0.000 0.975 135 L CA 0.205 54.981 54.840 -0.107 0.000 0.848 135 L CB 1.667 43.800 42.059 0.124 0.000 1.225 135 L HN 0.847 nan 8.230 nan 0.000 0.410 136 S N 3.446 118.761 115.700 -0.643 0.000 2.677 136 S HA 0.739 5.263 4.470 0.090 0.000 0.304 136 S C -2.379 171.634 174.600 -0.978 0.000 1.108 136 S CA -1.443 56.286 58.200 -0.785 0.000 0.944 136 S CB 1.742 64.698 63.200 -0.408 0.000 1.127 136 S HN 0.357 nan 8.310 nan 0.000 0.511 137 P HA -0.183 nan 4.420 nan 0.000 0.215 137 P C 1.428 178.602 177.300 -0.210 0.000 1.157 137 P CA 1.582 64.481 63.100 -0.335 0.000 0.874 137 P CB -0.016 31.586 31.700 -0.165 0.000 0.790 138 E N -0.344 119.743 120.200 -0.188 0.000 2.152 138 E HA -0.172 4.231 4.350 0.090 0.000 0.192 138 E C 2.050 178.580 176.600 -0.117 0.000 0.983 138 E CA 1.013 57.352 56.400 -0.102 0.000 0.818 138 E CB -0.788 28.870 29.700 -0.071 0.000 0.758 138 E HN 0.129 nan 8.360 nan 0.000 0.467 139 R N 1.622 122.008 120.500 -0.191 0.000 2.090 139 R HA 0.008 4.402 4.340 0.090 0.000 0.228 139 R C 2.391 178.607 176.300 -0.140 0.000 1.110 139 R CA 1.598 57.605 56.100 -0.155 0.000 0.973 139 R CB -0.870 29.321 30.300 -0.182 0.000 0.869 139 R HN 0.161 nan 8.270 nan 0.000 0.440 140 S N -0.129 115.433 115.700 -0.230 0.000 2.356 140 S HA -0.052 4.472 4.470 0.090 0.000 0.223 140 S C 1.838 176.443 174.600 0.008 0.000 1.032 140 S CA 1.303 59.427 58.200 -0.126 0.000 1.005 140 S CB -0.226 62.868 63.200 -0.176 0.000 0.867 140 S HN 0.323 nan 8.310 nan 0.000 0.449 141 I N 1.905 122.493 120.570 0.029 0.000 2.286 141 I HA -0.113 4.111 4.170 0.090 0.000 0.248 141 I C 2.567 178.741 176.117 0.096 0.000 1.115 141 I CA 1.519 62.886 61.300 0.110 0.000 1.392 141 I CB -1.579 36.505 38.000 0.139 0.000 1.065 141 I HN 0.563 nan 8.210 nan 0.000 0.418 142 E N 1.370 121.596 120.200 0.043 0.000 2.077 142 E HA -0.202 4.202 4.350 0.090 0.000 0.193 142 E C 2.414 179.061 176.600 0.079 0.000 0.989 142 E CA 1.177 57.612 56.400 0.058 0.000 0.800 142 E CB -0.000 29.705 29.700 0.009 0.000 0.746 142 E HN 0.428 nan 8.360 nan 0.000 0.452 143 I N 0.859 121.450 120.570 0.035 0.000 2.179 143 I HA -0.309 3.915 4.170 0.090 0.000 0.242 143 I C 2.612 178.753 176.117 0.040 0.000 1.088 143 I CA 1.375 62.687 61.300 0.021 0.000 1.357 143 I CB -0.326 37.679 38.000 0.009 0.000 1.051 143 I HN 0.228 nan 8.210 nan 0.000 0.409 144 Q N -0.517 119.328 119.800 0.075 0.000 2.170 144 Q HA -0.281 4.112 4.340 0.090 0.000 0.203 144 Q C 2.092 178.154 176.000 0.103 0.000 0.976 144 Q CA 1.725 57.583 55.803 0.091 0.000 0.858 144 Q CB -0.303 28.511 28.738 0.126 0.000 0.907 144 Q HN 0.575 nan 8.270 nan 0.000 0.433 145 H N 0.694 119.781 119.070 0.029 0.000 2.326 145 H HA -0.037 4.573 4.556 0.091 0.000 0.301 145 H C 1.785 177.114 175.328 0.002 0.000 1.081 145 H CA 1.333 57.384 56.048 0.005 0.000 1.334 145 H CB -0.178 29.565 29.762 -0.032 0.000 1.385 145 H HN 0.109 nan 8.280 nan 0.000 0.504 146 L N -0.090 121.045 121.223 -0.145 0.000 2.042 146 L HA -0.187 4.206 4.340 0.090 0.000 0.210 146 L C 2.482 179.256 176.870 -0.160 0.000 1.076 146 L CA 1.198 55.921 54.840 -0.195 0.000 0.749 146 L CB -0.413 41.598 42.059 -0.080 0.000 0.893 146 L HN 0.338 nan 8.230 nan 0.000 0.432 147 L N -0.526 120.645 121.223 -0.087 0.000 2.141 147 L HA -0.048 4.345 4.340 0.090 0.000 0.209 147 L C 1.506 178.365 176.870 -0.017 0.000 1.094 147 L CA 0.865 55.673 54.840 -0.053 0.000 0.763 147 L CB -0.761 41.285 42.059 -0.022 0.000 0.908 147 L HN 0.547 nan 8.230 nan 0.000 0.437 148 G N 0.501 109.283 108.800 -0.029 0.000 2.149 148 G HA2 -0.262 3.751 3.960 0.090 0.000 0.235 148 G HA3 -0.262 3.751 3.960 0.090 0.000 0.235 148 G C 0.331 175.338 174.900 0.179 0.000 1.018 148 G CA 0.254 45.377 45.100 0.038 0.000 0.728 148 G HN 0.443 nan 8.290 nan 0.000 0.508 149 S N -0.621 115.161 115.700 0.137 0.000 2.584 149 S HA 0.418 4.942 4.470 0.090 0.000 0.270 149 S C 0.926 175.641 174.600 0.193 0.000 1.346 149 S CA 0.248 58.547 58.200 0.165 0.000 1.018 149 S CB 1.536 64.784 63.200 0.080 0.000 0.899 149 S HN 0.214 nan 8.310 nan 0.000 0.542 150 D N 0.286 120.803 120.400 0.195 0.000 2.216 150 D HA 0.167 4.860 4.640 0.090 0.000 0.208 150 D C 0.300 176.667 176.300 0.112 0.000 0.960 150 D CA 0.987 55.086 54.000 0.166 0.000 0.861 150 D CB 0.172 41.078 40.800 0.177 0.000 0.985 150 D HN 0.486 nan 8.370 nan 0.000 0.493 151 I N 1.915 122.490 120.570 0.008 0.000 2.418 151 I HA 0.180 4.403 4.170 0.090 0.000 0.287 151 I C -0.581 175.463 176.117 -0.121 0.000 1.008 151 I CA -0.672 60.532 61.300 -0.159 0.000 1.104 151 I CB 2.599 40.327 38.000 -0.453 0.000 1.264 151 I HN -0.358 nan 8.210 nan 0.000 0.438 152 V N 6.607 126.491 119.914 -0.049 0.000 2.472 152 V HA 0.439 4.612 4.120 0.090 0.000 0.290 152 V C 0.245 176.333 176.094 -0.011 0.000 1.037 152 V CA -0.619 61.707 62.300 0.044 0.000 0.908 152 V CB 1.726 33.694 31.823 0.242 0.000 0.985 152 V HN 0.575 nan 8.190 nan 0.000 0.454 153 M N 3.493 123.116 119.600 0.038 0.000 2.264 153 M HA 0.540 5.074 4.480 0.090 0.000 0.352 153 M C 0.286 176.650 176.300 0.107 0.000 1.173 153 M CA -0.508 54.828 55.300 0.060 0.000 1.075 153 M CB 1.310 33.956 32.600 0.076 0.000 1.621 153 M HN 0.749 nan 8.290 nan 0.000 0.457 154 A N 2.951 125.811 122.820 0.067 0.000 2.445 154 A HA 0.308 4.682 4.320 0.090 0.000 0.242 154 A C -0.535 177.174 177.584 0.209 0.000 1.075 154 A CA -0.222 51.892 52.037 0.128 0.000 0.777 154 A CB -0.024 18.985 19.000 0.015 0.000 1.013 154 A HN 0.680 nan 8.150 nan 0.000 0.493 155 F N 2.912 122.928 119.950 0.110 0.000 2.438 155 F HA 0.434 5.015 4.527 0.089 0.000 0.356 155 F C 0.238 176.193 175.800 0.258 0.000 1.099 155 F CA -0.359 57.716 58.000 0.125 0.000 1.185 155 F CB 0.603 39.606 39.000 0.005 0.000 1.115 155 F HN 0.753 nan 8.300 nan 0.000 0.526 156 D N 3.289 123.532 120.400 -0.262 0.000 2.732 156 D HA 0.248 4.942 4.640 0.090 0.000 0.292 156 D C -1.586 174.566 176.300 -0.247 0.000 1.135 156 D CA -0.778 53.188 54.000 -0.057 0.000 1.071 156 D CB 1.120 41.909 40.800 -0.018 0.000 1.457 156 D HN 0.553 nan 8.370 nan 0.000 0.547 157 E N -0.246 119.827 120.200 -0.212 0.000 2.141 157 E HA 0.389 4.793 4.350 0.090 0.000 0.259 157 E C -1.168 175.250 176.600 -0.302 0.000 0.883 157 E CA -0.790 55.440 56.400 -0.284 0.000 0.744 157 E CB 1.072 30.557 29.700 -0.359 0.000 1.150 157 E HN 0.515 nan 8.360 nan 0.000 0.420 158 C N 3.948 122.980 119.300 -0.447 0.000 2.601 158 C HA 0.337 4.851 4.460 0.090 0.000 0.409 158 C C 0.322 175.193 174.990 -0.198 0.000 1.293 158 C CA 0.006 58.800 59.018 -0.373 0.000 2.101 158 C CB -0.139 27.200 27.740 -0.670 0.000 2.639 158 C HN 0.717 nan 8.230 nan 0.000 0.592 159 T N 8.592 123.091 114.554 -0.092 0.000 2.767 159 T HA 0.397 4.801 4.350 0.090 0.000 0.288 159 T C -2.132 172.572 174.700 0.005 0.000 0.963 159 T CA -0.382 61.696 62.100 -0.037 0.000 1.019 159 T CB 1.027 69.903 68.868 0.012 0.000 0.923 159 T HN 0.708 nan 8.240 nan 0.000 0.468 160 P HA 0.171 nan 4.420 nan 0.000 0.272 160 P C -1.314 176.044 177.300 0.096 0.000 1.240 160 P CA -0.488 62.634 63.100 0.037 0.000 0.791 160 P CB 0.682 32.383 31.700 0.003 0.000 0.978 161 Y N 1.361 121.653 120.300 -0.014 0.000 2.364 161 Y HA 0.476 5.081 4.550 0.090 0.000 0.340 161 Y C -2.185 173.711 175.900 -0.007 0.000 0.975 161 Y CA -2.150 55.943 58.100 -0.012 0.000 1.089 161 Y CB 0.759 39.206 38.460 -0.023 0.000 1.192 161 Y HN 0.314 nan 8.280 nan 0.000 0.454 162 P HA 0.655 nan 4.420 nan 0.000 0.276 162 P C -1.667 175.475 177.300 -0.263 0.000 1.261 162 P CA -0.599 62.008 63.100 -0.822 0.000 0.800 162 P CB 1.125 32.417 31.700 -0.680 0.000 1.066 163 A N 0.073 122.815 122.820 -0.130 0.000 2.449 163 A HA 0.646 5.019 4.320 0.090 0.000 0.302 163 A C -0.178 177.490 177.584 0.140 0.000 1.048 163 A CA -0.532 51.526 52.037 0.035 0.000 0.708 163 A CB 0.936 20.003 19.000 0.113 0.000 1.274 163 A HN 0.591 nan 8.150 nan 0.000 0.410 164 T N 0.287 114.883 114.554 0.070 0.000 2.904 164 T HA 0.480 4.884 4.350 0.090 0.000 0.290 164 T C -1.949 172.717 174.700 -0.056 0.000 1.018 164 T CA -1.394 60.725 62.100 0.031 0.000 1.075 164 T CB 0.941 69.791 68.868 -0.029 0.000 0.986 164 T HN 0.243 nan 8.240 nan 0.000 0.523 165 P HA -0.199 nan 4.420 nan 0.000 0.216 165 P C 2.020 179.132 177.300 -0.313 0.000 1.157 165 P CA 1.823 64.519 63.100 -0.674 0.000 0.880 165 P CB -0.144 31.146 31.700 -0.683 0.000 0.791 166 S N -0.527 115.057 115.700 -0.194 0.000 2.382 166 S HA -0.203 4.320 4.470 0.090 0.000 0.228 166 S C 2.124 176.672 174.600 -0.087 0.000 1.027 166 S CA 1.062 59.188 58.200 -0.124 0.000 0.991 166 S CB -1.012 62.131 63.200 -0.095 0.000 0.823 166 S HN 0.059 nan 8.310 nan 0.000 0.469 167 R N 1.788 122.249 120.500 -0.066 0.000 2.070 167 R HA -0.010 4.383 4.340 0.090 0.000 0.233 167 R C 2.505 178.793 176.300 -0.020 0.000 1.137 167 R CA 1.395 57.473 56.100 -0.038 0.000 0.945 167 R CB -0.875 29.414 30.300 -0.019 0.000 0.845 167 R HN 0.483 nan 8.270 nan 0.000 0.430 168 A N 0.755 123.590 122.820 0.024 0.000 1.933 168 A HA -0.085 4.289 4.320 0.090 0.000 0.218 168 A C 2.363 179.960 177.584 0.023 0.000 1.175 168 A CA 1.667 53.756 52.037 0.085 0.000 0.628 168 A CB -0.744 18.439 19.000 0.305 0.000 0.814 168 A HN 0.577 nan 8.150 nan 0.000 0.444 169 A N -0.477 122.324 122.820 -0.032 0.000 1.858 169 A HA -0.080 4.294 4.320 0.090 0.000 0.216 169 A C 2.453 180.001 177.584 -0.060 0.000 1.190 169 A CA 2.110 54.117 52.037 -0.049 0.000 0.617 169 A CB -0.958 17.991 19.000 -0.084 0.000 0.827 169 A HN 0.457 nan 8.150 nan 0.000 0.443 170 S N -0.487 115.171 115.700 -0.071 0.000 2.382 170 S HA -0.130 4.394 4.470 0.090 0.000 0.228 170 S C 2.298 176.825 174.600 -0.121 0.000 1.027 170 S CA 1.393 59.540 58.200 -0.087 0.000 0.991 170 S CB -0.332 62.821 63.200 -0.079 0.000 0.823 170 S HN 0.642 nan 8.310 nan 0.000 0.469 171 S N 1.049 116.683 115.700 -0.110 0.000 2.368 171 S HA -0.017 4.507 4.470 0.090 0.000 0.224 171 S C 1.956 176.459 174.600 -0.163 0.000 1.029 171 S CA 0.970 59.079 58.200 -0.152 0.000 0.988 171 S CB -0.338 62.798 63.200 -0.108 0.000 0.838 171 S HN 0.421 nan 8.310 nan 0.000 0.462 172 M N 1.426 120.971 119.600 -0.093 0.000 2.086 172 M HA -0.102 4.432 4.480 0.090 0.000 0.261 172 M C 1.758 178.003 176.300 -0.090 0.000 1.067 172 M CA 1.848 57.107 55.300 -0.068 0.000 1.116 172 M CB -1.042 31.550 32.600 -0.013 0.000 1.348 172 M HN 0.364 nan 8.290 nan 0.000 0.407 173 E N -0.316 119.828 120.200 -0.093 0.000 2.085 173 E HA -0.264 4.140 4.350 0.090 0.000 0.194 173 E C 2.074 178.583 176.600 -0.152 0.000 0.994 173 E CA 1.692 58.037 56.400 -0.091 0.000 0.801 173 E CB -0.257 29.396 29.700 -0.078 0.000 0.743 173 E HN 0.481 nan 8.360 nan 0.000 0.453 174 R N 0.780 121.123 120.500 -0.262 0.000 2.081 174 R HA -0.087 4.307 4.340 0.090 0.000 0.235 174 R C 2.262 178.213 176.300 -0.582 0.000 1.131 174 R CA 1.771 57.575 56.100 -0.494 0.000 0.960 174 R CB -0.236 29.659 30.300 -0.674 0.000 0.856 174 R HN -0.058 nan 8.270 nan 0.000 0.436 175 S N 0.207 115.674 115.700 -0.387 0.000 2.383 175 S HA -0.126 4.398 4.470 0.090 0.000 0.229 175 S C 1.755 176.357 174.600 0.004 0.000 1.030 175 S CA 1.479 59.573 58.200 -0.176 0.000 1.002 175 S CB -0.130 63.002 63.200 -0.115 0.000 0.829 175 S HN 0.292 nan 8.310 nan 0.000 0.467 176 M N 1.040 120.633 119.600 -0.011 0.000 2.229 176 M HA 0.042 4.576 4.480 0.090 0.000 0.264 176 M C 1.996 178.368 176.300 0.120 0.000 1.063 176 M CA 1.217 56.560 55.300 0.071 0.000 1.114 176 M CB -1.146 31.483 32.600 0.049 0.000 1.387 176 M HN 0.257 nan 8.290 nan 0.000 0.420 177 R N -1.213 119.332 120.500 0.075 0.000 2.092 177 R HA -0.162 4.232 4.340 0.090 0.000 0.231 177 R C 2.062 178.569 176.300 0.345 0.000 1.119 177 R CA 1.176 57.368 56.100 0.153 0.000 0.970 177 R CB -0.205 30.149 30.300 0.091 0.000 0.864 177 R HN 0.374 nan 8.270 nan 0.000 0.440 178 W N 0.565 121.928 121.300 0.106 0.000 2.436 178 W HA 0.095 4.808 4.660 0.089 0.000 0.284 178 W C 2.310 178.928 176.519 0.166 0.000 1.225 178 W CA 0.371 57.805 57.345 0.147 0.000 1.271 178 W CB -0.802 28.756 29.460 0.164 0.000 1.114 178 W HN 0.153 nan 8.180 nan 0.000 0.559 179 A N 0.387 123.430 122.820 0.373 0.000 1.877 179 A HA -0.224 4.150 4.320 0.090 0.000 0.216 179 A C 2.045 179.854 177.584 0.374 0.000 1.186 179 A CA 2.276 54.522 52.037 0.349 0.000 0.620 179 A CB -0.672 18.509 19.000 0.301 0.000 0.822 179 A HN 0.102 nan 8.150 nan 0.000 0.443 180 K N 0.123 120.692 120.400 0.281 0.000 2.057 180 K HA -0.081 4.292 4.320 0.090 0.000 0.207 180 K C 2.077 178.780 176.600 0.173 0.000 1.049 180 K CA 1.687 58.089 56.287 0.192 0.000 0.931 180 K CB -0.316 32.274 32.500 0.149 0.000 0.714 180 K HN 0.468 nan 8.250 nan 0.000 0.440 181 R N -0.381 120.241 120.500 0.204 0.000 2.115 181 R HA 0.004 4.398 4.340 0.090 0.000 0.230 181 R C 2.346 178.735 176.300 0.148 0.000 1.111 181 R CA 1.436 57.629 56.100 0.155 0.000 0.976 181 R CB -0.186 30.203 30.300 0.149 0.000 0.870 181 R HN 0.121 nan 8.270 nan 0.000 0.445 182 S N 0.520 116.344 115.700 0.206 0.000 2.368 182 S HA -0.133 4.391 4.470 0.090 0.000 0.224 182 S C 1.798 176.532 174.600 0.223 0.000 1.029 182 S CA 1.225 59.555 58.200 0.217 0.000 0.988 182 S CB -0.166 63.195 63.200 0.269 0.000 0.838 182 S HN 0.182 nan 8.310 nan 0.000 0.462 183 R N 2.205 122.828 120.500 0.204 0.000 2.083 183 R HA -0.095 4.298 4.340 0.090 0.000 0.237 183 R C 1.405 177.779 176.300 0.123 0.000 1.137 183 R CA 1.962 58.119 56.100 0.095 0.000 0.951 183 R CB -1.147 29.101 30.300 -0.087 0.000 0.851 183 R HN 0.222 nan 8.270 nan 0.000 0.434 184 D N 0.133 120.592 120.400 0.098 0.000 2.097 184 D HA -0.112 4.581 4.640 0.090 0.000 0.195 184 D C 1.733 178.083 176.300 0.082 0.000 0.989 184 D CA 1.905 55.950 54.000 0.076 0.000 0.827 184 D CB -0.488 40.347 40.800 0.060 0.000 0.966 184 D HN 0.391 nan 8.370 nan 0.000 0.456 185 A N 0.348 123.225 122.820 0.096 0.000 1.902 185 A HA -0.170 4.204 4.320 0.090 0.000 0.217 185 A C 2.152 179.785 177.584 0.081 0.000 1.181 185 A CA 1.080 53.158 52.037 0.067 0.000 0.623 185 A CB -1.043 17.994 19.000 0.063 0.000 0.818 185 A HN 0.255 nan 8.150 nan 0.000 0.443 186 F N 1.276 121.227 119.950 0.002 0.000 2.095 186 F HA -0.211 4.369 4.527 0.089 0.000 0.298 186 F C 1.747 177.530 175.800 -0.028 0.000 1.104 186 F CA 2.248 60.247 58.000 -0.002 0.000 1.232 186 F CB -0.162 38.859 39.000 0.035 0.000 0.987 186 F HN 0.236 nan 8.300 nan 0.000 0.475 187 D N -0.194 120.324 120.400 0.196 0.000 2.218 187 D HA -0.148 4.546 4.640 0.090 0.000 0.204 187 D C 2.472 178.747 176.300 -0.043 0.000 0.976 187 D CA 1.509 55.553 54.000 0.074 0.000 0.853 187 D CB -0.542 40.318 40.800 0.099 0.000 0.939 187 D HN 0.422 nan 8.370 nan 0.000 0.481 188 S N -0.351 115.319 115.700 -0.049 0.000 2.447 188 S HA -0.087 4.436 4.470 0.090 0.000 0.233 188 S C 1.314 175.837 174.600 -0.129 0.000 1.006 188 S CA 0.205 58.362 58.200 -0.071 0.000 0.957 188 S CB 0.026 63.192 63.200 -0.056 0.000 0.773 188 S HN 0.058 nan 8.310 nan 0.000 0.507 189 R N 2.230 122.603 120.500 -0.213 0.000 2.280 189 R HA 0.235 4.629 4.340 0.090 0.000 0.326 189 R C 1.406 177.526 176.300 -0.301 0.000 1.080 189 R CA -0.354 55.562 56.100 -0.306 0.000 1.002 189 R CB 0.499 30.515 30.300 -0.473 0.000 1.136 189 R HN 0.547 nan 8.270 nan 0.000 0.509 190 K N 2.304 122.589 120.400 -0.192 0.000 2.032 190 K HA -0.266 4.108 4.320 0.090 0.000 0.209 190 K C 1.373 177.889 176.600 -0.141 0.000 1.048 190 K CA 1.782 57.984 56.287 -0.141 0.000 0.927 190 K CB -0.078 32.373 32.500 -0.082 0.000 0.712 190 K HN 0.522 nan 8.250 nan 0.000 0.441 191 E N 0.780 120.906 120.200 -0.123 0.000 2.130 191 E HA -0.300 4.104 4.350 0.090 0.000 0.196 191 E C 2.340 178.897 176.600 -0.071 0.000 0.998 191 E CA 1.587 57.955 56.400 -0.053 0.000 0.806 191 E CB 0.020 29.738 29.700 0.030 0.000 0.738 191 E HN 0.600 nan 8.360 nan 0.000 0.459 192 Q N -0.335 119.336 119.800 -0.215 0.000 2.062 192 Q HA -0.080 4.314 4.340 0.090 0.000 0.196 192 Q C 2.075 177.780 176.000 -0.491 0.000 0.967 192 Q CA 1.169 56.793 55.803 -0.299 0.000 0.832 192 Q CB -0.159 28.279 28.738 -0.501 0.000 0.899 192 Q HN 0.312 nan 8.270 nan 0.000 0.442 193 A N 0.646 123.113 122.820 -0.589 0.000 2.019 193 A HA -0.195 4.179 4.320 0.090 0.000 0.219 193 A C 1.633 179.210 177.584 -0.011 0.000 1.164 193 A CA 1.594 53.418 52.037 -0.355 0.000 0.644 193 A CB -0.342 18.545 19.000 -0.188 0.000 0.805 193 A HN 0.519 nan 8.150 nan 0.000 0.449 194 E N -1.089 119.089 120.200 -0.037 0.000 2.318 194 E HA -0.036 4.368 4.350 0.090 0.000 0.193 194 E C 1.027 177.664 176.600 0.061 0.000 0.998 194 E CA 0.881 57.297 56.400 0.028 0.000 0.859 194 E CB 0.027 29.731 29.700 0.006 0.000 0.812 194 E HN 0.766 nan 8.360 nan 0.000 0.492 195 N N -0.383 118.350 118.700 0.056 0.000 2.273 195 N HA 0.141 4.934 4.740 0.090 0.000 0.192 195 N C -0.203 175.390 175.510 0.138 0.000 1.132 195 N CA 0.041 53.140 53.050 0.082 0.000 0.887 195 N CB 1.167 39.685 38.487 0.052 0.000 1.048 195 N HN -0.038 nan 8.380 nan 0.000 0.490 196 A N 0.254 123.187 122.820 0.189 0.000 2.309 196 A HA 0.906 5.280 4.320 0.090 0.000 0.317 196 A C -0.942 176.883 177.584 0.402 0.000 1.134 196 A CA -0.628 51.583 52.037 0.291 0.000 0.866 196 A CB 1.027 20.222 19.000 0.326 0.000 1.329 196 A HN 0.110 nan 8.150 nan 0.000 0.477 197 A N -0.519 122.453 122.820 0.253 0.000 2.356 197 A HA 0.722 5.096 4.320 0.090 0.000 0.323 197 A C -1.282 176.197 177.584 -0.176 0.000 1.119 197 A CA -0.438 51.589 52.037 -0.017 0.000 0.790 197 A CB 1.184 20.057 19.000 -0.213 0.000 1.273 197 A HN 1.513 nan 8.150 nan 0.000 0.452 198 L N 1.497 122.482 121.223 -0.397 0.000 2.356 198 L HA 0.780 5.174 4.340 0.090 0.000 0.277 198 L C -1.828 175.087 176.870 0.075 0.000 0.996 198 L CA -0.329 54.274 54.840 -0.395 0.000 0.822 198 L CB 1.042 42.513 42.059 -0.980 0.000 1.256 198 L HN 0.525 nan 8.230 nan 0.000 0.413 199 F N 2.708 122.497 119.950 -0.269 0.000 2.443 199 F HA 0.769 5.351 4.527 0.091 0.000 0.335 199 F C 0.945 176.381 175.800 -0.607 0.000 1.104 199 F CA -0.951 56.837 58.000 -0.352 0.000 1.013 199 F CB 1.900 40.778 39.000 -0.203 0.000 1.136 199 F HN 0.567 nan 8.300 nan 0.000 0.470 200 G N 2.757 110.939 108.800 -1.029 0.000 2.434 200 G HA2 0.675 4.689 3.960 0.090 0.000 0.330 200 G HA3 0.675 4.689 3.960 0.090 0.000 0.330 200 G C -1.099 173.476 174.900 -0.541 0.000 1.155 200 G CA -0.641 43.598 45.100 -1.435 0.000 0.917 200 G HN 0.519 nan 8.290 nan 0.000 0.493 201 I N 0.555 120.927 120.570 -0.329 0.000 2.418 201 I HA 0.244 4.468 4.170 0.090 0.000 0.287 201 I C 0.117 176.196 176.117 -0.063 0.000 1.008 201 I CA -0.568 60.655 61.300 -0.130 0.000 1.104 201 I CB 2.059 40.025 38.000 -0.057 0.000 1.264 201 I HN 0.420 nan 8.210 nan 0.000 0.438 202 Q N 6.031 125.815 119.800 -0.026 0.000 2.288 202 Q HA 0.260 4.654 4.340 0.090 0.000 0.254 202 Q C -0.932 175.069 176.000 0.002 0.000 0.932 202 Q CA -0.229 55.575 55.803 0.001 0.000 0.902 202 Q CB 1.223 29.963 28.738 0.003 0.000 1.203 202 Q HN 0.532 nan 8.270 nan 0.000 0.415 203 Q N 1.177 120.986 119.800 0.015 0.000 2.962 203 Q HA 0.576 4.970 4.340 0.090 0.000 0.282 203 Q C -0.036 175.994 176.000 0.050 0.000 1.058 203 Q CA 0.022 55.838 55.803 0.021 0.000 0.854 203 Q CB 1.862 30.599 28.738 -0.002 0.000 1.441 203 Q HN 0.971 nan 8.270 nan 0.000 0.497 204 G N -0.362 108.481 108.800 0.072 0.000 2.234 204 G HA2 -0.153 3.861 3.960 0.090 0.000 0.153 204 G HA3 -0.153 3.861 3.960 0.090 0.000 0.153 204 G C 0.313 175.325 174.900 0.186 0.000 1.013 204 G CA 0.878 46.060 45.100 0.137 0.000 0.712 204 G HN 0.800 nan 8.290 nan 0.000 0.491 205 S N -2.101 113.663 115.700 0.107 0.000 3.736 205 S HA -0.350 4.174 4.470 0.090 0.000 0.627 205 S C 1.755 176.305 174.600 -0.084 0.000 2.426 205 S CA 3.279 61.497 58.200 0.031 0.000 4.022 205 S CB -1.213 62.035 63.200 0.080 0.000 0.237 205 S HN 1.990 nan 8.310 nan 0.000 0.967 206 V N -0.144 119.533 119.914 -0.396 0.000 3.421 206 V HA 0.543 4.717 4.120 0.090 0.000 0.316 206 V C 0.165 176.067 176.094 -0.319 0.000 1.347 206 V CA 0.268 62.383 62.300 -0.310 0.000 1.183 206 V CB -0.866 30.783 31.823 -0.290 0.000 1.092 206 V HN 0.471 nan 8.190 nan 0.000 0.433 207 F N 2.281 122.328 119.950 0.162 0.000 2.385 207 F HA 0.477 5.058 4.527 0.090 0.000 0.360 207 F C 1.637 177.437 175.800 0.000 0.000 1.122 207 F CA -0.970 57.062 58.000 0.054 0.000 1.090 207 F CB 1.288 40.299 39.000 0.017 0.000 1.150 207 F HN 0.268 nan 8.300 nan 0.000 0.472 208 E N 1.865 121.980 120.200 -0.142 0.000 2.204 208 E HA -0.238 4.166 4.350 0.090 0.000 0.195 208 E C 1.333 177.869 176.600 -0.106 0.000 0.990 208 E CA 1.556 57.733 56.400 -0.371 0.000 0.821 208 E CB -0.220 28.737 29.700 -1.238 0.000 0.750 208 E HN 0.661 nan 8.360 nan 0.000 0.477 209 N N 1.298 119.972 118.700 -0.043 0.000 2.188 209 N HA -0.157 4.637 4.740 0.090 0.000 0.184 209 N C 1.741 177.265 175.510 0.023 0.000 1.018 209 N CA 0.927 53.965 53.050 -0.020 0.000 0.858 209 N CB -0.321 38.149 38.487 -0.028 0.000 0.989 209 N HN 0.196 nan 8.380 nan 0.000 0.426 210 L N 1.114 122.385 121.223 0.080 0.000 2.072 210 L HA 0.080 4.474 4.340 0.090 0.000 0.205 210 L C 2.658 179.582 176.870 0.090 0.000 1.079 210 L CA 1.097 55.991 54.840 0.089 0.000 0.752 210 L CB -0.712 41.443 42.059 0.161 0.000 0.906 210 L HN 0.082 nan 8.230 nan 0.000 0.436 211 R N -0.591 119.983 120.500 0.124 0.000 2.081 211 R HA -0.186 4.207 4.340 0.090 0.000 0.235 211 R C 2.186 178.533 176.300 0.077 0.000 1.131 211 R CA 1.166 57.340 56.100 0.124 0.000 0.960 211 R CB -0.560 29.878 30.300 0.231 0.000 0.856 211 R HN 0.366 nan 8.270 nan 0.000 0.436 212 Q N 1.213 121.047 119.800 0.058 0.000 2.050 212 Q HA -0.153 4.241 4.340 0.090 0.000 0.202 212 Q C 2.011 178.023 176.000 0.021 0.000 0.980 212 Q CA 1.793 57.612 55.803 0.027 0.000 0.840 212 Q CB -0.149 28.592 28.738 0.004 0.000 0.898 212 Q HN 0.370 nan 8.270 nan 0.000 0.424 213 Q N -0.760 119.053 119.800 0.022 0.000 2.096 213 Q HA -0.174 4.220 4.340 0.090 0.000 0.204 213 Q C 2.249 178.267 176.000 0.029 0.000 0.982 213 Q CA 1.564 57.379 55.803 0.019 0.000 0.850 213 Q CB -0.338 28.408 28.738 0.014 0.000 0.901 213 Q HN 0.380 nan 8.270 nan 0.000 0.422 214 S N 0.074 115.796 115.700 0.036 0.000 2.356 214 S HA -0.183 4.340 4.470 0.090 0.000 0.223 214 S C 2.013 176.642 174.600 0.049 0.000 1.032 214 S CA 1.156 59.381 58.200 0.042 0.000 1.005 214 S CB -0.243 62.981 63.200 0.040 0.000 0.867 214 S HN 0.469 nan 8.310 nan 0.000 0.449 215 A N 1.567 124.403 122.820 0.027 0.000 1.908 215 A HA -0.156 4.218 4.320 0.090 0.000 0.218 215 A C 1.903 179.490 177.584 0.005 0.000 1.181 215 A CA 2.059 54.093 52.037 -0.005 0.000 0.627 215 A CB -0.978 17.997 19.000 -0.040 0.000 0.818 215 A HN 0.577 nan 8.150 nan 0.000 0.445 216 D N 0.003 120.412 120.400 0.015 0.000 2.097 216 D HA -0.051 4.643 4.640 0.090 0.000 0.195 216 D C 2.280 178.613 176.300 0.056 0.000 0.989 216 D CA 1.575 55.588 54.000 0.022 0.000 0.827 216 D CB -0.548 40.261 40.800 0.016 0.000 0.966 216 D HN 0.424 nan 8.370 nan 0.000 0.456 217 A N 0.738 123.600 122.820 0.070 0.000 1.902 217 A HA -0.157 4.217 4.320 0.090 0.000 0.217 217 A C 2.154 179.838 177.584 0.166 0.000 1.181 217 A CA 0.983 53.078 52.037 0.097 0.000 0.623 217 A CB -0.649 18.403 19.000 0.087 0.000 0.818 217 A HN 0.133 nan 8.150 nan 0.000 0.443 218 L N -0.404 120.946 121.223 0.213 0.000 2.017 218 L HA -0.117 4.276 4.340 0.090 0.000 0.208 218 L C 2.970 180.111 176.870 0.452 0.000 1.073 218 L CA 2.000 57.086 54.840 0.410 0.000 0.745 218 L CB -1.134 41.156 42.059 0.384 0.000 0.894 218 L HN 0.403 nan 8.230 nan 0.000 0.432 219 A N -1.247 121.719 122.820 0.243 0.000 1.933 219 A HA -0.251 4.122 4.320 0.090 0.000 0.218 219 A C 2.329 179.986 177.584 0.122 0.000 1.175 219 A CA 1.712 53.843 52.037 0.156 0.000 0.628 219 A CB -0.558 18.446 19.000 0.008 0.000 0.814 219 A HN 0.529 nan 8.150 nan 0.000 0.444 220 E N -0.177 120.081 120.200 0.097 0.000 2.077 220 E HA -0.157 4.247 4.350 0.090 0.000 0.193 220 E C 1.832 178.453 176.600 0.035 0.000 0.989 220 E CA 1.256 57.690 56.400 0.058 0.000 0.800 220 E CB -0.189 29.543 29.700 0.054 0.000 0.746 220 E HN 0.694 nan 8.360 nan 0.000 0.452 221 I N 0.142 120.740 120.570 0.046 0.000 2.233 221 I HA -0.010 4.213 4.170 0.090 0.000 0.243 221 I C 1.043 177.019 176.117 -0.235 0.000 1.093 221 I CA 0.801 62.053 61.300 -0.079 0.000 1.380 221 I CB -0.254 37.713 38.000 -0.054 0.000 1.067 221 I HN 0.283 nan 8.210 nan 0.000 0.413 222 G N 1.216 109.907 108.800 -0.181 0.000 3.409 222 G HA2 -0.163 3.851 3.960 0.090 0.000 0.686 222 G HA3 -0.163 3.851 3.960 0.090 0.000 0.686 222 G C -0.853 173.692 174.900 -0.593 0.000 1.017 222 G CA -0.834 44.157 45.100 -0.181 0.000 0.854 222 G HN 0.070 nan 8.290 nan 0.000 0.508 223 F N 0.639 120.504 119.950 -0.140 0.000 2.620 223 F HA 0.535 5.116 4.527 0.089 0.000 0.320 223 F C 1.083 176.599 175.800 -0.474 0.000 1.069 223 F CA -0.999 56.739 58.000 -0.437 0.000 0.953 223 F CB 1.603 40.131 39.000 -0.786 0.000 1.322 223 F HN 0.335 nan 8.300 nan 0.000 0.479 224 D N 0.460 120.661 120.400 -0.330 0.000 2.234 224 D HA 0.156 4.850 4.640 0.090 0.000 0.205 224 D C 0.663 176.555 176.300 -0.680 0.000 0.962 224 D CA 0.963 54.659 54.000 -0.506 0.000 0.855 224 D CB 0.361 40.654 40.800 -0.845 0.000 0.951 224 D HN 0.597 nan 8.370 nan 0.000 0.500 225 G N -0.902 107.197 108.800 -1.169 0.000 2.692 225 G HA2 0.485 4.499 3.960 0.090 0.000 0.291 225 G HA3 0.485 4.499 3.960 0.090 0.000 0.291 225 G C -2.013 172.032 174.900 -1.424 0.000 1.423 225 G CA -0.690 43.415 45.100 -1.658 0.000 0.843 225 G HN -0.080 nan 8.290 nan 0.000 0.486 226 Y N -0.052 119.902 120.300 -0.578 0.000 2.361 226 Y HA 0.674 5.277 4.550 0.090 0.000 0.337 226 Y C 0.515 176.340 175.900 -0.123 0.000 0.965 226 Y CA -0.673 57.265 58.100 -0.268 0.000 1.091 226 Y CB 2.377 40.753 38.460 -0.140 0.000 1.182 226 Y HN 0.800 nan 8.280 nan 0.000 0.450 227 A N 2.358 125.186 122.820 0.013 0.000 2.312 227 A HA 0.754 5.128 4.320 0.090 0.000 0.328 227 A C -1.001 176.531 177.584 -0.086 0.000 1.158 227 A CA -0.712 51.304 52.037 -0.036 0.000 0.821 227 A CB 0.740 19.670 19.000 -0.117 0.000 1.170 227 A HN 0.538 nan 8.150 nan 0.000 0.490 228 V N 2.856 122.689 119.914 -0.136 0.000 2.304 228 V HA 0.511 4.685 4.120 0.090 0.000 0.269 228 V C 1.001 177.016 176.094 -0.132 0.000 1.036 228 V CA 0.173 62.408 62.300 -0.109 0.000 0.840 228 V CB 0.532 32.292 31.823 -0.105 0.000 1.036 228 V HN 1.091 nan 8.190 nan 0.000 0.466 229 G N 2.551 111.303 108.800 -0.081 0.000 2.511 229 G HA2 0.556 4.570 3.960 0.090 0.000 0.316 229 G HA3 0.556 4.570 3.960 0.090 0.000 0.316 229 G C 0.881 175.784 174.900 0.005 0.000 1.210 229 G CA -0.009 45.069 45.100 -0.037 0.000 0.969 229 G HN 1.498 nan 8.290 nan 0.000 0.492 230 G N -1.816 107.022 108.800 0.064 0.000 2.159 230 G HA2 -0.218 3.795 3.960 0.090 0.000 0.256 230 G HA3 -0.218 3.795 3.960 0.090 0.000 0.256 230 G C 0.257 175.157 174.900 0.001 0.000 0.977 230 G CA 0.669 45.799 45.100 0.049 0.000 0.652 230 G HN 0.596 nan 8.290 nan 0.000 0.531 231 L N -1.284 119.922 121.223 -0.029 0.000 2.298 231 L HA 0.710 5.104 4.340 0.090 0.000 0.268 231 L C 1.664 178.496 176.870 -0.062 0.000 1.010 231 L CA -0.552 54.246 54.840 -0.070 0.000 0.812 231 L CB 1.516 43.534 42.059 -0.068 0.000 1.331 231 L HN 1.182 nan 8.230 nan 0.000 0.450 232 A N 0.601 123.368 122.820 -0.088 0.000 2.822 232 A HA -0.159 4.214 4.320 0.090 0.000 0.287 232 A C 0.327 177.879 177.584 -0.053 0.000 1.479 232 A CA 0.906 52.904 52.037 -0.065 0.000 0.779 232 A CB -1.793 17.194 19.000 -0.021 0.000 1.022 232 A HN 0.515 nan 8.150 nan 0.000 0.532 233 V N -1.228 118.636 119.914 -0.084 0.000 3.006 233 V HA 0.561 4.735 4.120 0.090 0.000 0.357 233 V C 1.378 177.450 176.094 -0.037 0.000 1.377 233 V CA 1.471 63.755 62.300 -0.027 0.000 1.198 233 V CB -0.108 31.731 31.823 0.028 0.000 1.216 233 V HN 2.363 nan 8.190 nan 0.000 0.520 234 G N 1.116 109.843 108.800 -0.122 0.000 2.192 234 G HA2 -0.192 3.822 3.960 0.090 0.000 0.193 234 G HA3 -0.192 3.822 3.960 0.090 0.000 0.193 234 G C 0.782 175.489 174.900 -0.321 0.000 0.999 234 G CA 0.314 45.358 45.100 -0.094 0.000 0.659 234 G HN 0.654 nan 8.290 nan 0.000 0.503 235 E N 1.630 121.388 120.200 -0.736 0.000 2.358 235 E HA 0.365 4.769 4.350 0.090 0.000 0.195 235 E C 1.242 177.613 176.600 -0.382 0.000 1.010 235 E CA 1.409 57.234 56.400 -0.957 0.000 0.856 235 E CB -0.402 28.620 29.700 -1.130 0.000 0.795 235 E HN 2.056 nan 8.360 nan 0.000 0.504 236 G N 1.575 110.214 108.800 -0.268 0.000 2.705 236 G HA2 -0.311 3.703 3.960 0.090 0.000 0.686 236 G HA3 -0.311 3.703 3.960 0.090 0.000 0.686 236 G C 0.168 174.920 174.900 -0.247 0.000 1.285 236 G CA 0.087 45.070 45.100 -0.195 0.000 0.800 236 G HN 0.230 nan 8.290 nan 0.000 0.611 237 Q N -0.140 119.488 119.800 -0.286 0.000 2.096 237 Q HA -0.177 4.217 4.340 0.090 0.000 0.204 237 Q C 2.041 177.708 176.000 -0.555 0.000 0.982 237 Q CA 2.503 57.995 55.803 -0.518 0.000 0.850 237 Q CB -0.121 28.288 28.738 -0.548 0.000 0.901 237 Q HN 0.685 nan 8.270 nan 0.000 0.422 238 D N 0.118 120.343 120.400 -0.291 0.000 2.092 238 D HA -0.170 4.524 4.640 0.090 0.000 0.193 238 D C 1.862 178.115 176.300 -0.078 0.000 0.994 238 D CA 1.095 55.014 54.000 -0.134 0.000 0.828 238 D CB -0.140 40.623 40.800 -0.063 0.000 0.963 238 D HN 0.235 nan 8.370 nan 0.000 0.450 239 E N 0.046 120.180 120.200 -0.110 0.000 2.077 239 E HA -0.147 4.256 4.350 0.090 0.000 0.193 239 E C 2.073 178.609 176.600 -0.107 0.000 0.989 239 E CA 0.383 56.729 56.400 -0.091 0.000 0.800 239 E CB -0.360 29.260 29.700 -0.132 0.000 0.746 239 E HN 0.343 nan 8.360 nan 0.000 0.452 240 M N -0.293 119.214 119.600 -0.156 0.000 2.065 240 M HA -0.208 4.326 4.480 0.090 0.000 0.259 240 M C 1.907 178.246 176.300 0.064 0.000 1.069 240 M CA 1.576 56.815 55.300 -0.102 0.000 1.110 240 M CB -0.127 32.386 32.600 -0.144 0.000 1.328 240 M HN -0.022 nan 8.290 nan 0.000 0.405 241 F N 0.315 120.218 119.950 -0.079 0.000 2.134 241 F HA -0.141 4.440 4.527 0.089 0.000 0.299 241 F C 2.694 178.424 175.800 -0.116 0.000 1.097 241 F CA 1.481 59.442 58.000 -0.065 0.000 1.264 241 F CB -1.370 37.619 39.000 -0.017 0.000 1.001 241 F HN 0.284 nan 8.300 nan 0.000 0.479 242 R N 0.366 120.916 120.500 0.084 0.000 2.081 242 R HA -0.130 4.264 4.340 0.090 0.000 0.235 242 R C 2.109 178.219 176.300 -0.317 0.000 1.131 242 R CA 1.572 57.663 56.100 -0.016 0.000 0.960 242 R CB -0.394 29.935 30.300 0.049 0.000 0.856 242 R HN 0.139 nan 8.270 nan 0.000 0.436 243 V N 1.335 121.003 119.914 -0.410 0.000 2.427 243 V HA -0.220 3.954 4.120 0.090 0.000 0.248 243 V C 2.365 177.953 176.094 -0.844 0.000 1.051 243 V CA 1.468 63.229 62.300 -0.899 0.000 1.048 243 V CB -0.349 31.242 31.823 -0.386 0.000 0.666 243 V HN 0.336 nan 8.190 nan 0.000 0.456 244 L N -0.289 120.716 121.223 -0.364 0.000 2.083 244 L HA -0.186 4.208 4.340 0.090 0.000 0.209 244 L C 2.423 179.148 176.870 -0.240 0.000 1.083 244 L CA 1.490 56.195 54.840 -0.226 0.000 0.752 244 L CB -0.766 41.261 42.059 -0.054 0.000 0.899 244 L HN 0.333 nan 8.230 nan 0.000 0.433 245 D N 0.315 120.577 120.400 -0.229 0.000 2.116 245 D HA -0.233 4.461 4.640 0.090 0.000 0.193 245 D C 1.878 178.147 176.300 -0.051 0.000 0.998 245 D CA 1.880 55.813 54.000 -0.111 0.000 0.836 245 D CB -0.192 40.587 40.800 -0.035 0.000 0.951 245 D HN 0.486 nan 8.370 nan 0.000 0.449 246 F N -0.515 119.438 119.950 0.004 0.000 2.619 246 F HA 0.342 4.924 4.527 0.090 0.000 0.293 246 F C 2.162 177.948 175.800 -0.023 0.000 1.119 246 F CA -0.027 57.969 58.000 -0.005 0.000 1.445 246 F CB -0.561 38.442 39.000 0.004 0.000 1.119 246 F HN -0.247 nan 8.300 nan 0.000 0.573 247 S N 1.180 116.842 115.700 -0.064 0.000 2.362 247 S HA -0.074 4.450 4.470 0.090 0.000 0.221 247 S C 2.207 176.763 174.600 -0.074 0.000 1.032 247 S CA 1.239 59.444 58.200 0.007 0.000 0.973 247 S CB -0.592 62.541 63.200 -0.111 0.000 0.849 247 S HN 0.252 nan 8.310 nan 0.000 0.465 248 V N 2.886 122.720 119.914 -0.134 0.000 2.332 248 V HA -0.112 4.062 4.120 0.090 0.000 0.248 248 V C -0.894 175.082 176.094 -0.198 0.000 1.055 248 V CA 1.691 63.863 62.300 -0.212 0.000 1.038 248 V CB -1.902 29.823 31.823 -0.163 0.000 0.651 248 V HN 0.333 nan 8.190 nan 0.000 0.450 249 P HA -0.112 nan 4.420 nan 0.000 0.223 249 P C 1.700 178.967 177.300 -0.056 0.000 1.144 249 P CA 1.339 64.414 63.100 -0.042 0.000 0.783 249 P CB -0.118 31.588 31.700 0.011 0.000 0.771 250 M N -1.984 117.576 119.600 -0.067 0.000 2.349 250 M HA 0.002 4.536 4.480 0.090 0.000 0.266 250 M C 0.736 176.948 176.300 -0.146 0.000 1.076 250 M CA 0.813 56.072 55.300 -0.068 0.000 1.126 250 M CB -0.375 32.210 32.600 -0.025 0.000 1.392 250 M HN -0.097 nan 8.290 nan 0.000 0.440 251 L N 0.406 121.486 121.223 -0.239 0.000 2.439 251 L HA 0.294 4.688 4.340 0.090 0.000 0.261 251 L C -2.113 174.597 176.870 -0.267 0.000 1.153 251 L CA -2.215 52.401 54.840 -0.373 0.000 0.808 251 L CB -0.320 41.450 42.059 -0.482 0.000 1.126 251 L HN -0.247 nan 8.230 nan 0.000 0.460 252 P HA -0.043 nan 4.420 nan 0.000 0.264 252 P C -0.132 177.256 177.300 0.147 0.000 1.193 252 P CA 0.231 63.278 63.100 -0.089 0.000 0.763 252 P CB 0.574 32.204 31.700 -0.117 0.000 0.810 253 D N 2.535 123.018 120.400 0.138 0.000 2.178 253 D HA -0.177 4.516 4.640 0.090 0.000 0.202 253 D C 1.004 177.415 176.300 0.185 0.000 0.974 253 D CA 1.083 55.205 54.000 0.204 0.000 0.841 253 D CB -0.052 40.819 40.800 0.119 0.000 0.953 253 D HN 0.378 nan 8.370 nan 0.000 0.478 254 D N -0.600 119.900 120.400 0.167 0.000 2.324 254 D HA -0.035 4.659 4.640 0.090 0.000 0.235 254 D C -0.117 176.398 176.300 0.357 0.000 1.095 254 D CA 0.227 54.349 54.000 0.203 0.000 0.871 254 D CB 0.013 40.894 40.800 0.134 0.000 0.906 254 D HN 0.048 nan 8.370 nan 0.000 0.522 255 K N 1.245 121.818 120.400 0.288 0.000 2.318 255 K HA 0.413 4.787 4.320 0.090 0.000 0.249 255 K C -2.753 173.694 176.600 -0.255 0.000 0.942 255 K CA -2.247 54.149 56.287 0.181 0.000 0.808 255 K CB 2.050 34.730 32.500 0.300 0.000 1.189 255 K HN -0.056 nan 8.250 nan 0.000 0.428 256 P HA 0.062 nan 4.420 nan 0.000 0.268 256 P C -0.805 176.308 177.300 -0.312 0.000 1.205 256 P CA 0.080 62.656 63.100 -0.873 0.000 0.771 256 P CB 0.389 31.626 31.700 -0.772 0.000 0.858 257 H N 1.873 120.847 119.070 -0.161 0.000 2.511 257 H HA 0.288 4.898 4.556 0.090 0.000 0.328 257 H C -0.693 174.619 175.328 -0.026 0.000 1.044 257 H CA -0.384 55.625 56.048 -0.065 0.000 1.212 257 H CB 0.424 30.153 29.762 -0.056 0.000 1.428 257 H HN 0.394 nan 8.280 nan 0.000 0.483 258 Y N 4.228 124.519 120.300 -0.015 0.000 2.328 258 Y HA 0.340 4.944 4.550 0.090 0.000 0.337 258 Y C -1.425 174.398 175.900 -0.128 0.000 0.966 258 Y CA -1.658 56.391 58.100 -0.084 0.000 1.136 258 Y CB 0.829 39.338 38.460 0.082 0.000 1.170 258 Y HN 0.479 nan 8.280 nan 0.000 0.470 259 L N 7.853 128.962 121.223 -0.189 0.000 2.259 259 L HA 0.472 4.866 4.340 0.090 0.000 0.288 259 L C -0.741 175.914 176.870 -0.358 0.000 1.051 259 L CA -0.393 54.285 54.840 -0.271 0.000 0.824 259 L CB 0.316 42.299 42.059 -0.127 0.000 1.206 259 L HN 0.711 nan 8.230 nan 0.000 0.429 260 M N 4.687 123.920 119.600 -0.610 0.000 2.217 260 M HA 0.325 4.859 4.480 0.090 0.000 0.354 260 M C 1.380 177.543 176.300 -0.228 0.000 1.225 260 M CA 0.442 55.397 55.300 -0.574 0.000 1.137 260 M CB 0.571 32.748 32.600 -0.705 0.000 1.576 260 M HN 0.842 nan 8.290 nan 0.000 0.461 261 G N 2.059 110.789 108.800 -0.117 0.000 2.225 261 G HA2 -0.180 3.834 3.960 0.090 0.000 0.267 261 G HA3 -0.180 3.834 3.960 0.090 0.000 0.267 261 G C -0.329 174.602 174.900 0.052 0.000 1.024 261 G CA -0.116 44.961 45.100 -0.039 0.000 0.784 261 G HN 0.587 nan 8.290 nan 0.000 0.507 262 V N -0.393 119.611 119.914 0.150 0.000 2.409 262 V HA 0.767 4.941 4.120 0.090 0.000 0.291 262 V C 1.036 177.320 176.094 0.317 0.000 1.020 262 V CA 0.528 62.965 62.300 0.229 0.000 0.848 262 V CB 1.461 33.466 31.823 0.302 0.000 0.990 262 V HN 0.682 nan 8.190 nan 0.000 0.430 263 G N 3.783 112.731 108.800 0.248 0.000 3.102 263 G HA2 0.106 4.120 3.960 0.090 0.000 0.204 263 G HA3 0.106 4.120 3.960 0.090 0.000 0.204 263 G C 0.369 175.409 174.900 0.234 0.000 1.155 263 G CA -0.333 44.955 45.100 0.313 0.000 0.931 263 G HN 0.512 nan 8.290 nan 0.000 0.691 264 K N 1.359 121.853 120.400 0.158 0.000 2.489 264 K HA 0.115 4.489 4.320 0.090 0.000 0.278 264 K C -1.677 174.900 176.600 -0.038 0.000 1.000 264 K CA -1.158 55.196 56.287 0.112 0.000 1.012 264 K CB 1.468 34.069 32.500 0.168 0.000 0.903 264 K HN -0.115 nan 8.250 nan 0.000 0.485 265 P HA -0.270 nan 4.420 nan 0.000 0.216 265 P C 0.719 177.896 177.300 -0.205 0.000 1.157 265 P CA 1.592 64.450 63.100 -0.404 0.000 0.880 265 P CB 0.105 31.509 31.700 -0.493 0.000 0.791 266 D N -1.354 119.059 120.400 0.021 0.000 2.178 266 D HA -0.162 4.532 4.640 0.090 0.000 0.202 266 D C 1.227 177.688 176.300 0.269 0.000 0.974 266 D CA 1.043 55.196 54.000 0.254 0.000 0.841 266 D CB -0.977 40.153 40.800 0.550 0.000 0.953 266 D HN 0.144 nan 8.370 nan 0.000 0.478 267 D N 1.109 121.630 120.400 0.201 0.000 2.097 267 D HA -0.055 4.639 4.640 0.090 0.000 0.197 267 D C 2.435 178.879 176.300 0.240 0.000 0.984 267 D CA 0.483 54.650 54.000 0.277 0.000 0.826 267 D CB -0.198 40.701 40.800 0.165 0.000 0.973 267 D HN 0.323 nan 8.370 nan 0.000 0.460 268 I N 0.620 121.158 120.570 -0.053 0.000 2.127 268 I HA -0.251 3.973 4.170 0.090 0.000 0.241 268 I C 2.485 178.514 176.117 -0.148 0.000 1.075 268 I CA 0.723 61.765 61.300 -0.431 0.000 1.334 268 I CB -0.257 37.319 38.000 -0.708 0.000 1.040 268 I HN -0.111 nan 8.210 nan 0.000 0.405 269 V N 1.064 120.933 119.914 -0.076 0.000 2.287 269 V HA -0.253 3.921 4.120 0.090 0.000 0.248 269 V C 2.566 178.756 176.094 0.161 0.000 1.053 269 V CA 2.298 64.639 62.300 0.068 0.000 1.027 269 V CB -1.449 30.326 31.823 -0.079 0.000 0.646 269 V HN 0.603 nan 8.190 nan 0.000 0.447 270 G N -0.738 108.125 108.800 0.106 0.000 2.408 270 G HA2 -0.149 3.865 3.960 0.090 0.000 0.217 270 G HA3 -0.149 3.865 3.960 0.090 0.000 0.217 270 G C 1.736 176.450 174.900 -0.311 0.000 1.150 270 G CA 0.960 45.906 45.100 -0.257 0.000 0.776 270 G HN 0.613 nan 8.290 nan 0.000 0.542 271 A N 0.156 123.013 122.820 0.061 0.000 1.930 271 A HA 0.131 4.505 4.320 0.090 0.000 0.217 271 A C 2.555 180.282 177.584 0.239 0.000 1.175 271 A CA 1.604 53.772 52.037 0.217 0.000 0.627 271 A CB -0.516 18.827 19.000 0.572 0.000 0.815 271 A HN 0.229 nan 8.150 nan 0.000 0.443 272 V N 0.420 120.522 119.914 0.313 0.000 2.407 272 V HA -0.249 3.925 4.120 0.090 0.000 0.248 272 V C 2.281 178.433 176.094 0.097 0.000 1.055 272 V CA 2.131 64.551 62.300 0.201 0.000 1.049 272 V CB -0.822 31.062 31.823 0.102 0.000 0.662 272 V HN 0.634 nan 8.190 nan 0.000 0.455 273 E N 0.001 120.338 120.200 0.228 0.000 2.265 273 E HA -0.171 4.233 4.350 0.090 0.000 0.196 273 E C 1.869 178.518 176.600 0.082 0.000 0.996 273 E CA 0.751 57.307 56.400 0.260 0.000 0.832 273 E CB -0.100 29.716 29.700 0.194 0.000 0.756 273 E HN 0.551 nan 8.360 nan 0.000 0.491 274 R N -0.550 119.962 120.500 0.021 0.000 2.466 274 R HA 0.139 4.532 4.340 0.090 0.000 0.279 274 R C 0.681 177.000 176.300 0.033 0.000 0.976 274 R CA 0.401 56.497 56.100 -0.007 0.000 1.081 274 R CB 0.864 31.118 30.300 -0.077 0.000 1.215 274 R HN 0.188 nan 8.270 nan 0.000 0.546 275 G N 0.854 109.695 108.800 0.068 0.000 2.141 275 G HA2 -0.205 3.809 3.960 0.090 0.000 0.231 275 G HA3 -0.205 3.809 3.960 0.090 0.000 0.231 275 G C 0.062 175.072 174.900 0.183 0.000 0.984 275 G CA -0.525 44.653 45.100 0.130 0.000 0.660 275 G HN 0.138 nan 8.290 nan 0.000 0.525 276 I N 1.361 121.993 120.570 0.102 0.000 2.428 276 I HA 0.305 4.529 4.170 0.090 0.000 0.289 276 I C 0.547 176.636 176.117 -0.046 0.000 1.019 276 I CA -0.341 60.961 61.300 0.005 0.000 1.351 276 I CB 1.257 39.180 38.000 -0.127 0.000 1.412 276 I HN 0.044 nan 8.210 nan 0.000 0.513 277 D N 5.012 125.343 120.400 -0.116 0.000 2.423 277 D HA 0.196 4.890 4.640 0.090 0.000 0.212 277 D C 0.302 176.534 176.300 -0.114 0.000 1.060 277 D CA 0.755 54.709 54.000 -0.078 0.000 0.872 277 D CB 0.990 41.720 40.800 -0.116 0.000 1.012 277 D HN 0.400 nan 8.370 nan 0.000 0.503 278 M N 0.096 119.520 119.600 -0.293 0.000 2.501 278 M HA 0.443 4.977 4.480 0.090 0.000 0.293 278 M C -1.486 174.573 176.300 -0.402 0.000 1.192 278 M CA -0.583 54.585 55.300 -0.219 0.000 0.886 278 M CB 2.973 35.451 32.600 -0.204 0.000 1.710 278 M HN -0.306 nan 8.290 nan 0.000 0.457 279 F N 0.030 120.055 119.950 0.126 0.000 2.626 279 F HA 0.666 5.246 4.527 0.089 0.000 0.311 279 F C -0.770 174.950 175.800 -0.134 0.000 1.088 279 F CA -0.756 57.336 58.000 0.153 0.000 0.949 279 F CB 1.952 41.105 39.000 0.254 0.000 1.322 279 F HN 0.569 nan 8.300 nan 0.000 0.461 280 D N 0.031 120.483 120.400 0.087 0.000 2.717 280 D HA 0.526 5.220 4.640 0.090 0.000 0.223 280 D C -1.752 174.488 176.300 -0.100 0.000 1.240 280 D CA -0.289 53.546 54.000 -0.275 0.000 0.801 280 D CB 1.955 42.696 40.800 -0.097 0.000 1.556 280 D HN 0.751 nan 8.370 nan 0.000 0.462 281 C N 1.313 120.515 119.300 -0.165 0.000 3.249 281 C HA 0.300 4.814 4.460 0.090 0.000 0.358 281 C C 0.865 175.864 174.990 0.015 0.000 1.187 281 C CA -0.147 58.884 59.018 0.022 0.000 1.170 281 C CB 1.001 28.841 27.740 0.167 0.000 1.478 281 C HN 0.657 nan 8.230 nan 0.000 0.508 282 V N 2.617 122.540 119.914 0.016 0.000 3.406 282 V HA 0.120 4.293 4.120 0.090 0.000 0.263 282 V C 1.689 177.802 176.094 0.031 0.000 1.172 282 V CA 1.528 63.832 62.300 0.005 0.000 1.140 282 V CB -0.667 31.157 31.823 0.001 0.000 0.784 282 V HN 0.861 nan 8.190 nan 0.000 0.467 283 L N 2.204 123.464 121.223 0.063 0.000 1.976 283 L HA -0.082 4.312 4.340 0.090 0.000 0.223 283 L C 0.395 177.356 176.870 0.152 0.000 1.081 283 L CA 3.304 58.219 54.840 0.126 0.000 0.784 283 L CB -1.715 40.459 42.059 0.192 0.000 0.896 283 L HN 0.299 nan 8.230 nan 0.000 0.438 284 P HA -0.208 nan 4.420 nan 0.000 0.216 284 P C 1.516 178.875 177.300 0.097 0.000 1.157 284 P CA 2.932 66.081 63.100 0.081 0.000 0.880 284 P CB -0.530 30.983 31.700 -0.311 0.000 0.791 285 T N -2.126 112.446 114.554 0.030 0.000 2.737 285 T HA -0.107 4.297 4.350 0.090 0.000 0.265 285 T C 2.143 176.856 174.700 0.022 0.000 1.038 285 T CA 0.837 62.948 62.100 0.018 0.000 1.144 285 T CB -0.735 68.126 68.868 -0.013 0.000 0.866 285 T HN 0.053 nan 8.240 nan 0.000 0.434 286 R N 1.525 122.043 120.500 0.030 0.000 2.082 286 R HA -0.136 4.258 4.340 0.090 0.000 0.234 286 R C 2.928 179.243 176.300 0.026 0.000 1.136 286 R CA 2.087 58.202 56.100 0.025 0.000 0.935 286 R CB -0.597 29.725 30.300 0.037 0.000 0.842 286 R HN 0.611 nan 8.270 nan 0.000 0.430 287 S N -0.543 115.192 115.700 0.058 0.000 2.400 287 S HA -0.105 4.419 4.470 0.090 0.000 0.232 287 S C 2.124 176.709 174.600 -0.026 0.000 1.025 287 S CA 1.117 59.324 58.200 0.011 0.000 0.993 287 S CB -0.875 62.335 63.200 0.016 0.000 0.808 287 S HN 0.562 nan 8.310 nan 0.000 0.478 288 G N 2.144 110.952 108.800 0.013 0.000 2.446 288 G HA2 -0.259 3.755 3.960 0.090 0.000 0.217 288 G HA3 -0.259 3.755 3.960 0.090 0.000 0.217 288 G C 1.540 176.417 174.900 -0.039 0.000 1.168 288 G CA 0.822 45.919 45.100 -0.005 0.000 0.771 288 G HN 0.573 nan 8.290 nan 0.000 0.551 289 R N 0.582 121.062 120.500 -0.033 0.000 2.148 289 R HA 0.018 4.412 4.340 0.090 0.000 0.227 289 R C 2.051 178.317 176.300 -0.056 0.000 1.103 289 R CA 1.338 57.409 56.100 -0.047 0.000 0.983 289 R CB -0.365 29.913 30.300 -0.036 0.000 0.874 289 R HN 0.485 nan 8.270 nan 0.000 0.451 290 N N -1.057 117.613 118.700 -0.050 0.000 2.463 290 N HA 0.022 4.816 4.740 0.090 0.000 0.181 290 N C 0.635 176.101 175.510 -0.073 0.000 1.078 290 N CA 0.486 53.503 53.050 -0.055 0.000 0.902 290 N CB 0.555 39.016 38.487 -0.043 0.000 0.970 290 N HN 0.424 nan 8.380 nan 0.000 0.451 291 G N 1.142 109.889 108.800 -0.089 0.000 2.163 291 G HA2 -0.279 3.735 3.960 0.090 0.000 0.213 291 G HA3 -0.279 3.735 3.960 0.090 0.000 0.213 291 G C -0.127 174.695 174.900 -0.129 0.000 0.991 291 G CA -0.374 44.664 45.100 -0.104 0.000 0.653 291 G HN 0.392 nan 8.290 nan 0.000 0.518 292 Q N 0.465 120.170 119.800 -0.157 0.000 2.278 292 Q HA 0.702 5.096 4.340 0.090 0.000 0.257 292 Q C 0.003 175.796 176.000 -0.344 0.000 0.928 292 Q CA 0.101 55.750 55.803 -0.256 0.000 0.932 292 Q CB 1.095 29.659 28.738 -0.291 0.000 1.221 292 Q HN 0.856 nan 8.270 nan 0.000 0.434 293 A N 4.067 126.664 122.820 -0.372 0.000 2.350 293 A HA 0.658 5.032 4.320 0.090 0.000 0.324 293 A C -1.378 175.919 177.584 -0.479 0.000 1.118 293 A CA -0.595 51.263 52.037 -0.298 0.000 0.783 293 A CB 0.639 19.515 19.000 -0.207 0.000 1.236 293 A HN 0.728 nan 8.150 nan 0.000 0.457 294 F N 1.348 121.141 119.950 -0.262 0.000 2.394 294 F HA 0.583 5.162 4.527 0.086 0.000 0.340 294 F C 1.232 176.493 175.800 -0.898 0.000 1.105 294 F CA 0.436 58.030 58.000 -0.676 0.000 1.124 294 F CB 2.106 40.478 39.000 -1.047 0.000 1.145 294 F HN 0.669 nan 8.300 nan 0.000 0.505 295 T N -1.776 112.404 114.554 -0.624 0.000 2.883 295 T HA 0.256 4.660 4.350 0.090 0.000 0.296 295 T C 0.130 174.718 174.700 -0.187 0.000 1.117 295 T CA -0.895 60.968 62.100 -0.395 0.000 1.006 295 T CB 0.753 69.545 68.868 -0.127 0.000 1.191 295 T HN 0.583 nan 8.240 nan 0.000 0.508 296 W N 0.339 121.838 121.300 0.332 0.000 2.468 296 W HA 0.123 4.836 4.660 0.088 0.000 0.262 296 W C 1.085 177.659 176.519 0.092 0.000 1.241 296 W CA 0.178 57.736 57.345 0.355 0.000 1.232 296 W CB 0.081 29.708 29.460 0.279 0.000 1.124 296 W HN 0.643 nan 8.180 nan 0.000 0.597 297 D N -0.340 120.133 120.400 0.121 0.000 2.427 297 D HA 0.287 4.981 4.640 0.090 0.000 0.224 297 D C 1.020 177.137 176.300 -0.305 0.000 1.157 297 D CA 0.780 54.743 54.000 -0.062 0.000 0.828 297 D CB 0.139 40.938 40.800 -0.002 0.000 0.974 297 D HN 0.104 nan 8.370 nan 0.000 0.498 298 G N 2.013 110.449 108.800 -0.607 0.000 2.661 298 G HA2 -0.160 3.854 3.960 0.090 0.000 0.685 298 G HA3 -0.160 3.854 3.960 0.090 0.000 0.685 298 G C -3.093 171.497 174.900 -0.516 0.000 1.298 298 G CA -1.207 43.295 45.100 -0.995 0.000 0.855 298 G HN -0.090 nan 8.290 nan 0.000 0.560 299 P HA 0.634 nan 4.420 nan 0.000 0.277 299 P C 0.082 177.235 177.300 -0.245 0.000 1.240 299 P CA -0.438 62.453 63.100 -0.349 0.000 0.798 299 P CB 0.820 32.311 31.700 -0.348 0.000 0.979 300 I N -1.795 118.632 120.570 -0.239 0.000 2.730 300 I HA 0.593 4.817 4.170 0.090 0.000 0.298 300 I C -0.885 175.163 176.117 -0.115 0.000 1.089 300 I CA -1.041 60.200 61.300 -0.097 0.000 1.041 300 I CB 2.514 40.455 38.000 -0.098 0.000 1.235 300 I HN 0.047 nan 8.210 nan 0.000 0.423 301 N N 4.041 122.766 118.700 0.040 0.000 2.457 301 N HA 0.241 5.035 4.740 0.090 0.000 0.250 301 N C 0.373 175.966 175.510 0.138 0.000 0.982 301 N CA -0.365 52.697 53.050 0.020 0.000 0.941 301 N CB 1.624 40.130 38.487 0.033 0.000 1.120 301 N HN 0.862 nan 8.380 nan 0.000 0.505 302 I N 4.376 124.920 120.570 -0.042 0.000 2.657 302 I HA -0.122 4.102 4.170 0.090 0.000 0.261 302 I C 2.016 178.292 176.117 0.264 0.000 1.212 302 I CA 1.060 62.338 61.300 -0.036 0.000 1.453 302 I CB 0.042 37.941 38.000 -0.168 0.000 1.092 302 I HN 0.507 nan 8.210 nan 0.000 0.452 303 R N 0.213 120.798 120.500 0.141 0.000 2.189 303 R HA -0.068 4.326 4.340 0.090 0.000 0.218 303 R C 0.992 177.441 176.300 0.248 0.000 1.074 303 R CA 0.154 56.295 56.100 0.068 0.000 0.991 303 R CB -0.606 29.683 30.300 -0.019 0.000 0.883 303 R HN 0.368 nan 8.270 nan 0.000 0.457 304 N N 1.262 120.141 118.700 0.299 0.000 2.458 304 N HA -0.057 4.737 4.740 0.090 0.000 0.258 304 N C 0.745 176.355 175.510 0.166 0.000 1.219 304 N CA 0.498 53.652 53.050 0.173 0.000 0.902 304 N CB 1.262 39.782 38.487 0.056 0.000 1.076 304 N HN 0.074 nan 8.380 nan 0.000 0.455 305 A N 4.839 127.705 122.820 0.076 0.000 2.032 305 A HA -0.226 4.148 4.320 0.090 0.000 0.221 305 A C 1.991 179.457 177.584 -0.197 0.000 1.165 305 A CA 1.813 53.848 52.037 -0.005 0.000 0.645 305 A CB -0.495 18.503 19.000 -0.004 0.000 0.807 305 A HN 0.915 nan 8.150 nan 0.000 0.453 306 R N -1.958 118.353 120.500 -0.316 0.000 2.293 306 R HA -0.024 4.370 4.340 0.090 0.000 0.219 306 R C 0.571 176.594 176.300 -0.462 0.000 1.091 306 R CA 1.448 57.295 56.100 -0.422 0.000 1.004 306 R CB -0.492 29.491 30.300 -0.528 0.000 0.865 306 R HN 0.399 nan 8.270 nan 0.000 0.469 307 F N 1.393 121.220 119.950 -0.205 0.000 2.727 307 F HA 0.205 4.788 4.527 0.094 0.000 0.302 307 F C 2.102 177.645 175.800 -0.428 0.000 1.097 307 F CA -0.039 57.825 58.000 -0.227 0.000 1.330 307 F CB 0.406 39.341 39.000 -0.108 0.000 1.084 307 F HN 0.108 nan 8.300 nan 0.000 0.578 308 S N 0.079 115.477 115.700 -0.503 0.000 2.400 308 S HA -0.196 4.328 4.470 0.090 0.000 0.232 308 S C 1.151 175.678 174.600 -0.122 0.000 1.025 308 S CA 1.508 59.418 58.200 -0.483 0.000 0.993 308 S CB -0.367 62.665 63.200 -0.281 0.000 0.808 308 S HN 0.559 nan 8.310 nan 0.000 0.478 309 E N 0.575 120.735 120.200 -0.068 0.000 2.812 309 E HA 0.216 4.620 4.350 0.090 0.000 0.211 309 E C -1.105 175.508 176.600 0.023 0.000 0.986 309 E CA -0.287 56.109 56.400 -0.006 0.000 1.119 309 E CB 0.401 30.093 29.700 -0.013 0.000 1.046 309 E HN 0.312 nan 8.360 nan 0.000 0.474 310 D N 1.545 121.975 120.400 0.052 0.000 2.336 310 D HA 0.037 4.731 4.640 0.090 0.000 0.249 310 D C 0.790 177.140 176.300 0.084 0.000 1.213 310 D CA -0.191 53.863 54.000 0.089 0.000 0.870 310 D CB 0.991 41.906 40.800 0.192 0.000 1.076 310 D HN 0.060 nan 8.370 nan 0.000 0.483 311 L N 3.162 124.423 121.223 0.064 0.000 2.554 311 L HA 0.072 4.466 4.340 0.090 0.000 0.226 311 L C 1.129 178.034 176.870 0.059 0.000 1.137 311 L CA 0.688 55.564 54.840 0.061 0.000 0.863 311 L CB -0.684 41.399 42.059 0.041 0.000 0.985 311 L HN 0.255 nan 8.230 nan 0.000 0.451 312 K N 1.298 121.733 120.400 0.059 0.000 2.258 312 K HA 0.159 4.533 4.320 0.090 0.000 0.264 312 K C -2.048 174.576 176.600 0.041 0.000 1.007 312 K CA -1.494 54.823 56.287 0.051 0.000 0.941 312 K CB 0.306 32.839 32.500 0.055 0.000 0.966 312 K HN -0.046 nan 8.250 nan 0.000 0.480 313 P HA -0.018 nan 4.420 nan 0.000 0.274 313 P C 0.662 177.931 177.300 -0.051 0.000 1.256 313 P CA -0.447 62.667 63.100 0.023 0.000 0.795 313 P CB 0.545 32.275 31.700 0.050 0.000 1.038 314 L N -0.278 120.854 121.223 -0.152 0.000 2.051 314 L HA -0.108 4.285 4.340 0.090 0.000 0.214 314 L C 1.129 177.878 176.870 -0.200 0.000 1.076 314 L CA 2.038 56.684 54.840 -0.322 0.000 0.758 314 L CB -1.099 40.531 42.059 -0.716 0.000 0.890 314 L HN 0.539 nan 8.230 nan 0.000 0.433 315 D N -2.583 117.776 120.400 -0.068 0.000 2.970 315 D HA 0.112 4.806 4.640 0.090 0.000 0.230 315 D C 0.274 176.672 176.300 0.162 0.000 1.276 315 D CA -0.039 54.024 54.000 0.106 0.000 0.910 315 D CB 1.850 42.800 40.800 0.249 0.000 1.590 315 D HN -0.160 nan 8.370 nan 0.000 0.551 316 S N 2.181 117.976 115.700 0.159 0.000 2.515 316 S HA -0.052 4.471 4.470 0.090 0.000 0.231 316 S C 1.091 175.800 174.600 0.182 0.000 0.987 316 S CA 0.695 58.982 58.200 0.145 0.000 0.936 316 S CB 0.187 63.453 63.200 0.110 0.000 0.766 316 S HN 0.525 nan 8.310 nan 0.000 0.528 317 E N -0.425 119.938 120.200 0.272 0.000 2.498 317 E HA 0.139 4.542 4.350 0.090 0.000 0.203 317 E C 0.018 176.834 176.600 0.361 0.000 1.013 317 E CA -0.268 56.296 56.400 0.272 0.000 0.927 317 E CB 0.593 30.429 29.700 0.228 0.000 1.012 317 E HN 0.304 nan 8.360 nan 0.000 0.482 318 C N 1.848 121.374 119.300 0.378 0.000 2.452 318 C HA 0.182 4.696 4.460 0.090 0.000 0.379 318 C C 1.213 176.348 174.990 0.241 0.000 1.275 318 C CA -0.369 58.848 59.018 0.331 0.000 2.056 318 C CB -0.376 27.602 27.740 0.397 0.000 2.506 318 C HN 0.518 nan 8.230 nan 0.000 0.560 319 H N 2.912 122.123 119.070 0.235 0.000 2.505 319 H HA 0.296 4.903 4.556 0.084 0.000 0.289 319 H C 0.698 176.124 175.328 0.163 0.000 1.052 319 H CA -0.202 55.946 56.048 0.167 0.000 1.156 319 H CB -1.453 28.385 29.762 0.126 0.000 1.507 319 H HN 0.779 nan 8.280 nan 0.000 0.548 320 C N -1.049 118.387 119.300 0.227 0.000 2.656 320 C HA 0.735 5.249 4.460 0.090 0.000 0.391 320 C C 2.218 177.358 174.990 0.251 0.000 1.300 320 C CA -0.093 59.078 59.018 0.255 0.000 2.302 320 C CB 0.411 28.292 27.740 0.234 0.000 2.655 320 C HN 0.658 nan 8.230 nan 0.000 0.656 321 A N 1.991 124.954 122.820 0.239 0.000 1.940 321 A HA -0.050 4.324 4.320 0.090 0.000 0.219 321 A C 2.125 179.878 177.584 0.282 0.000 1.176 321 A CA 2.302 54.471 52.037 0.219 0.000 0.631 321 A CB -1.020 18.116 19.000 0.226 0.000 0.814 321 A HN 1.044 nan 8.150 nan 0.000 0.446 322 V N -0.745 119.393 119.914 0.372 0.000 2.295 322 V HA -0.330 3.844 4.120 0.090 0.000 0.246 322 V C 2.478 178.800 176.094 0.379 0.000 1.049 322 V CA 2.140 64.746 62.300 0.510 0.000 1.024 322 V CB -1.069 30.965 31.823 0.352 0.000 0.648 322 V HN 0.704 nan 8.190 nan 0.000 0.447 323 C N -0.252 119.196 119.300 0.246 0.000 2.522 323 C HA -0.001 4.512 4.460 0.090 0.000 0.271 323 C C 2.470 177.531 174.990 0.118 0.000 1.425 323 C CA 0.000 59.114 59.018 0.159 0.000 1.751 323 C CB -1.139 26.690 27.740 0.148 0.000 1.775 323 C HN 0.561 nan 8.230 nan 0.000 0.557 324 Q N 0.599 120.461 119.800 0.103 0.000 2.402 324 Q HA 0.034 4.428 4.340 0.090 0.000 0.206 324 Q C 2.000 177.946 176.000 -0.089 0.000 0.919 324 Q CA 0.839 56.660 55.803 0.030 0.000 0.923 324 Q CB 0.070 28.834 28.738 0.043 0.000 1.048 324 Q HN 0.736 nan 8.270 nan 0.000 0.515 325 K N -1.445 118.848 120.400 -0.179 0.000 2.462 325 K HA 0.079 4.453 4.320 0.090 0.000 0.201 325 K C -0.194 176.059 176.600 -0.578 0.000 1.268 325 K CA 0.005 55.961 56.287 -0.551 0.000 0.933 325 K CB 0.991 32.810 32.500 -1.135 0.000 1.162 325 K HN -0.071 nan 8.250 nan 0.000 0.527 326 W N 1.916 123.250 121.300 0.056 0.000 2.706 326 W HA 0.332 5.018 4.660 0.044 0.000 0.346 326 W C 0.031 176.593 176.519 0.073 0.000 1.071 326 W CA -0.852 56.541 57.345 0.081 0.000 1.206 326 W CB 1.421 30.999 29.460 0.196 0.000 1.413 326 W HN -0.021 nan 8.180 nan 0.000 0.542 327 S N 0.704 116.600 115.700 0.327 0.000 2.672 327 S HA 0.427 4.951 4.470 0.090 0.000 0.276 327 S C 0.953 175.666 174.600 0.188 0.000 1.207 327 S CA -0.609 57.710 58.200 0.198 0.000 1.002 327 S CB 2.114 65.408 63.200 0.157 0.000 0.998 327 S HN 0.483 nan 8.310 nan 0.000 0.542 328 R N 0.546 121.099 120.500 0.088 0.000 2.081 328 R HA -0.081 4.313 4.340 0.090 0.000 0.235 328 R C 2.578 178.949 176.300 0.119 0.000 1.131 328 R CA 1.450 57.560 56.100 0.016 0.000 0.960 328 R CB -1.053 29.210 30.300 -0.061 0.000 0.856 328 R HN 0.828 nan 8.270 nan 0.000 0.436 329 A N 0.482 123.396 122.820 0.157 0.000 1.917 329 A HA -0.252 4.122 4.320 0.090 0.000 0.219 329 A C 1.999 179.759 177.584 0.294 0.000 1.182 329 A CA 1.491 53.639 52.037 0.186 0.000 0.633 329 A CB -0.760 18.325 19.000 0.141 0.000 0.819 329 A HN 0.457 nan 8.150 nan 0.000 0.448 330 Y N 0.364 120.763 120.300 0.165 0.000 2.163 330 Y HA -0.118 4.481 4.550 0.081 0.000 0.288 330 Y C 2.011 178.003 175.900 0.153 0.000 1.136 330 Y CA 1.473 59.687 58.100 0.190 0.000 1.147 330 Y CB -0.344 38.242 38.460 0.210 0.000 0.987 330 Y HN 0.269 nan 8.280 nan 0.000 0.509 331 I N -0.576 120.005 120.570 0.018 0.000 2.286 331 I HA -0.322 3.902 4.170 0.090 0.000 0.248 331 I C 2.432 178.485 176.117 -0.106 0.000 1.115 331 I CA 1.790 62.996 61.300 -0.157 0.000 1.392 331 I CB -0.610 37.333 38.000 -0.094 0.000 1.065 331 I HN 0.300 nan 8.210 nan 0.000 0.418 332 H N 0.403 119.437 119.070 -0.060 0.000 2.319 332 H HA -0.308 4.301 4.556 0.089 0.000 0.299 332 H C 2.385 177.702 175.328 -0.020 0.000 1.092 332 H CA 2.472 58.513 56.048 -0.011 0.000 1.302 332 H CB -0.199 29.617 29.762 0.091 0.000 1.373 332 H HN 0.433 nan 8.280 nan 0.000 0.497 333 H N -0.438 118.635 119.070 0.005 0.000 2.319 333 H HA -0.110 4.499 4.556 0.088 0.000 0.299 333 H C 1.981 177.191 175.328 -0.198 0.000 1.092 333 H CA 1.897 57.905 56.048 -0.067 0.000 1.302 333 H CB -0.469 29.314 29.762 0.035 0.000 1.373 333 H HN 0.345 nan 8.280 nan 0.000 0.497 334 L N 0.314 121.175 121.223 -0.605 0.000 2.012 334 L HA -0.161 4.233 4.340 0.090 0.000 0.210 334 L C 2.429 179.041 176.870 -0.430 0.000 1.073 334 L CA 1.235 55.694 54.840 -0.635 0.000 0.748 334 L CB -0.897 40.805 42.059 -0.594 0.000 0.891 334 L HN 0.445 nan 8.230 nan 0.000 0.431 335 I N -0.712 119.655 120.570 -0.339 0.000 2.252 335 I HA -0.250 3.974 4.170 0.090 0.000 0.245 335 I C 2.549 178.512 176.117 -0.257 0.000 1.102 335 I CA 1.212 62.356 61.300 -0.259 0.000 1.385 335 I CB -0.920 36.953 38.000 -0.213 0.000 1.064 335 I HN 0.319 nan 8.210 nan 0.000 0.414 336 R N 0.494 120.805 120.500 -0.315 0.000 2.189 336 R HA -0.021 4.372 4.340 0.090 0.000 0.223 336 R C 1.995 178.171 176.300 -0.208 0.000 1.092 336 R CA 1.116 57.060 56.100 -0.259 0.000 0.989 336 R CB -0.154 29.959 30.300 -0.312 0.000 0.876 336 R HN 0.316 nan 8.270 nan 0.000 0.457 337 A N 0.053 122.707 122.820 -0.277 0.000 2.218 337 A HA 0.215 4.589 4.320 0.090 0.000 0.209 337 A C 1.295 178.767 177.584 -0.187 0.000 1.168 337 A CA 0.590 52.486 52.037 -0.235 0.000 0.804 337 A CB 0.038 18.817 19.000 -0.369 0.000 0.834 337 A HN 0.375 nan 8.150 nan 0.000 0.482 338 G N -0.000 108.686 108.800 -0.190 0.000 2.221 338 G HA2 -0.210 3.804 3.960 0.090 0.000 0.265 338 G HA3 -0.210 3.804 3.960 0.090 0.000 0.265 338 G C -0.262 174.551 174.900 -0.145 0.000 1.041 338 G CA 0.314 45.327 45.100 -0.145 0.000 0.807 338 G HN 0.468 nan 8.290 nan 0.000 0.502 339 E N -0.731 119.353 120.200 -0.193 0.000 2.283 339 E HA 0.378 4.781 4.350 0.090 0.000 0.278 339 E C 1.856 178.363 176.600 -0.155 0.000 1.027 339 E CA -0.733 55.563 56.400 -0.173 0.000 0.843 339 E CB 0.813 30.379 29.700 -0.223 0.000 1.062 339 E HN 0.274 nan 8.360 nan 0.000 0.401 340 I N 2.000 122.501 120.570 -0.115 0.000 2.264 340 I HA -0.307 3.917 4.170 0.090 0.000 0.248 340 I C 2.191 178.236 176.117 -0.120 0.000 1.111 340 I CA 0.776 62.016 61.300 -0.099 0.000 1.382 340 I CB -0.190 37.768 38.000 -0.069 0.000 1.060 340 I HN 0.400 nan 8.210 nan 0.000 0.418 341 L N 1.189 122.326 121.223 -0.142 0.000 2.191 341 L HA -0.097 4.297 4.340 0.090 0.000 0.212 341 L C 2.287 179.015 176.870 -0.238 0.000 1.103 341 L CA 1.963 56.694 54.840 -0.181 0.000 0.769 341 L CB -1.092 40.854 42.059 -0.188 0.000 0.908 341 L HN 0.187 nan 8.230 nan 0.000 0.438 342 G N -1.094 107.555 108.800 -0.251 0.000 2.421 342 G HA2 -0.266 3.747 3.960 0.090 0.000 0.216 342 G HA3 -0.266 3.747 3.960 0.090 0.000 0.216 342 G C 1.608 176.401 174.900 -0.179 0.000 1.171 342 G CA 0.771 45.716 45.100 -0.259 0.000 0.775 342 G HN 0.597 nan 8.290 nan 0.000 0.543 343 A N 0.473 123.208 122.820 -0.141 0.000 1.902 343 A HA 0.051 4.424 4.320 0.090 0.000 0.217 343 A C 2.479 180.016 177.584 -0.078 0.000 1.181 343 A CA 1.819 53.798 52.037 -0.097 0.000 0.623 343 A CB -0.356 18.596 19.000 -0.081 0.000 0.818 343 A HN 0.389 nan 8.150 nan 0.000 0.443 344 M N -1.151 118.394 119.600 -0.092 0.000 2.065 344 M HA -0.150 4.383 4.480 0.090 0.000 0.259 344 M C 2.000 178.262 176.300 -0.063 0.000 1.069 344 M CA 1.321 56.579 55.300 -0.070 0.000 1.110 344 M CB -0.445 32.105 32.600 -0.084 0.000 1.328 344 M HN 0.325 nan 8.290 nan 0.000 0.405 345 L N -0.287 120.863 121.223 -0.122 0.000 2.046 345 L HA -0.156 4.237 4.340 0.090 0.000 0.208 345 L C 2.463 179.330 176.870 -0.007 0.000 1.077 345 L CA 1.773 56.551 54.840 -0.104 0.000 0.747 345 L CB -0.932 40.982 42.059 -0.242 0.000 0.896 345 L HN 0.349 nan 8.230 nan 0.000 0.432 346 M N -1.297 118.282 119.600 -0.035 0.000 2.117 346 M HA -0.158 4.376 4.480 0.090 0.000 0.262 346 M C 2.199 178.546 176.300 0.079 0.000 1.065 346 M CA 1.704 57.013 55.300 0.015 0.000 1.114 346 M CB -1.419 31.155 32.600 -0.042 0.000 1.361 346 M HN 0.246 nan 8.290 nan 0.000 0.408 347 T N -0.070 114.508 114.554 0.041 0.000 2.746 347 T HA -0.174 4.230 4.350 0.090 0.000 0.267 347 T C 1.752 176.500 174.700 0.080 0.000 1.039 347 T CA 1.592 63.723 62.100 0.053 0.000 1.142 347 T CB -0.205 68.674 68.868 0.018 0.000 0.866 347 T HN 0.471 nan 8.240 nan 0.000 0.444 348 E N 0.222 120.474 120.200 0.087 0.000 2.051 348 E HA -0.260 4.143 4.350 0.090 0.000 0.192 348 E C 2.107 178.799 176.600 0.153 0.000 0.991 348 E CA 1.423 57.892 56.400 0.115 0.000 0.799 348 E CB -0.133 29.642 29.700 0.125 0.000 0.748 348 E HN 0.676 nan 8.360 nan 0.000 0.449 349 H N 0.431 119.559 119.070 0.097 0.000 2.321 349 H HA -0.038 4.569 4.556 0.085 0.000 0.300 349 H C 1.742 177.164 175.328 0.157 0.000 1.087 349 H CA 2.431 58.548 56.048 0.116 0.000 1.319 349 H CB -0.257 29.554 29.762 0.082 0.000 1.379 349 H HN 0.221 nan 8.280 nan 0.000 0.501 350 N N -0.350 118.368 118.700 0.031 0.000 2.120 350 N HA -0.131 4.663 4.740 0.090 0.000 0.188 350 N C 1.865 177.462 175.510 0.146 0.000 1.024 350 N CA 1.364 54.481 53.050 0.111 0.000 0.852 350 N CB 0.013 38.659 38.487 0.265 0.000 1.003 350 N HN 0.345 nan 8.380 nan 0.000 0.424 351 I N 1.008 121.629 120.570 0.084 0.000 2.252 351 I HA -0.213 4.011 4.170 0.090 0.000 0.245 351 I C 2.483 178.646 176.117 0.076 0.000 1.102 351 I CA 0.651 61.993 61.300 0.070 0.000 1.385 351 I CB -0.411 37.633 38.000 0.073 0.000 1.064 351 I HN 0.164 nan 8.210 nan 0.000 0.414 352 A N 0.799 123.648 122.820 0.049 0.000 1.933 352 A HA -0.267 4.107 4.320 0.090 0.000 0.218 352 A C 2.232 179.777 177.584 -0.065 0.000 1.175 352 A CA 1.431 53.479 52.037 0.020 0.000 0.628 352 A CB -0.961 18.064 19.000 0.042 0.000 0.814 352 A HN 0.462 nan 8.150 nan 0.000 0.444 353 F N -0.809 118.969 119.950 -0.287 0.000 2.102 353 F HA -0.193 4.385 4.527 0.085 0.000 0.298 353 F C 2.093 177.669 175.800 -0.373 0.000 1.105 353 F CA 1.806 59.562 58.000 -0.406 0.000 1.239 353 F CB -0.428 38.231 39.000 -0.568 0.000 0.991 353 F HN 0.291 nan 8.300 nan 0.000 0.474 354 Y N 0.711 120.793 120.300 -0.363 0.000 2.181 354 Y HA -0.260 4.342 4.550 0.088 0.000 0.288 354 Y C 2.644 178.299 175.900 -0.409 0.000 1.146 354 Y CA 1.874 59.631 58.100 -0.571 0.000 1.164 354 Y CB -0.680 37.267 38.460 -0.855 0.000 0.982 354 Y HN 0.104 nan 8.280 nan 0.000 0.515 355 Q N 0.070 119.838 119.800 -0.054 0.000 2.124 355 Q HA -0.211 4.183 4.340 0.090 0.000 0.202 355 Q C 2.102 178.080 176.000 -0.037 0.000 0.977 355 Q CA 1.464 57.277 55.803 0.017 0.000 0.850 355 Q CB -0.435 28.356 28.738 0.088 0.000 0.901 355 Q HN 0.633 nan 8.270 nan 0.000 0.429 356 Q N 0.008 119.740 119.800 -0.114 0.000 2.119 356 Q HA -0.107 4.287 4.340 0.090 0.000 0.201 356 Q C 2.103 178.082 176.000 -0.036 0.000 0.972 356 Q CA 0.740 56.516 55.803 -0.046 0.000 0.847 356 Q CB -0.109 28.602 28.738 -0.046 0.000 0.903 356 Q HN 0.204 nan 8.270 nan 0.000 0.433 357 L N 0.116 121.193 121.223 -0.243 0.000 2.017 357 L HA -0.196 4.198 4.340 0.090 0.000 0.208 357 L C 1.979 178.754 176.870 -0.157 0.000 1.073 357 L CA 1.705 56.426 54.840 -0.198 0.000 0.745 357 L CB -0.320 41.363 42.059 -0.628 0.000 0.894 357 L HN 0.204 nan 8.230 nan 0.000 0.432 358 M N -0.894 118.620 119.600 -0.143 0.000 2.117 358 M HA -0.185 4.348 4.480 0.090 0.000 0.262 358 M C 2.348 178.607 176.300 -0.069 0.000 1.065 358 M CA 1.627 56.888 55.300 -0.064 0.000 1.114 358 M CB -1.514 31.110 32.600 0.039 0.000 1.361 358 M HN 0.407 nan 8.290 nan 0.000 0.408 359 Q N 0.926 120.695 119.800 -0.051 0.000 2.084 359 Q HA -0.105 4.289 4.340 0.090 0.000 0.202 359 Q C 1.884 177.806 176.000 -0.131 0.000 0.978 359 Q CA 1.798 57.572 55.803 -0.050 0.000 0.844 359 Q CB -0.138 28.606 28.738 0.009 0.000 0.898 359 Q HN 0.470 nan 8.270 nan 0.000 0.426 360 K N -0.361 119.923 120.400 -0.193 0.000 2.148 360 K HA -0.072 4.302 4.320 0.090 0.000 0.204 360 K C 2.078 178.296 176.600 -0.636 0.000 1.050 360 K CA 1.296 57.343 56.287 -0.400 0.000 0.942 360 K CB -0.133 32.105 32.500 -0.438 0.000 0.724 360 K HN 0.287 nan 8.250 nan 0.000 0.446 361 I N 0.779 121.057 120.570 -0.486 0.000 2.202 361 I HA -0.268 3.956 4.170 0.090 0.000 0.242 361 I C 2.407 178.380 176.117 -0.239 0.000 1.091 361 I CA 1.206 62.306 61.300 -0.334 0.000 1.368 361 I CB -0.197 37.728 38.000 -0.124 0.000 1.058 361 I HN 0.131 nan 8.210 nan 0.000 0.410 362 R N 0.641 121.033 120.500 -0.179 0.000 2.083 362 R HA -0.178 4.216 4.340 0.090 0.000 0.237 362 R C 1.912 178.139 176.300 -0.122 0.000 1.137 362 R CA 1.690 57.712 56.100 -0.130 0.000 0.951 362 R CB -0.447 29.807 30.300 -0.076 0.000 0.851 362 R HN 0.383 nan 8.270 nan 0.000 0.434 363 D N 0.222 120.541 120.400 -0.135 0.000 2.117 363 D HA -0.119 4.575 4.640 0.090 0.000 0.198 363 D C 2.084 178.325 176.300 -0.098 0.000 0.982 363 D CA 1.850 55.784 54.000 -0.109 0.000 0.828 363 D CB -0.276 40.456 40.800 -0.114 0.000 0.967 363 D HN 0.216 nan 8.370 nan 0.000 0.464 364 S N 0.347 115.964 115.700 -0.139 0.000 2.399 364 S HA -0.103 4.420 4.470 0.090 0.000 0.231 364 S C 2.266 176.896 174.600 0.049 0.000 1.022 364 S CA 0.531 58.709 58.200 -0.038 0.000 0.983 364 S CB -0.583 62.590 63.200 -0.046 0.000 0.803 364 S HN 0.243 nan 8.310 nan 0.000 0.480 365 I N 1.841 122.407 120.570 -0.007 0.000 2.202 365 I HA -0.124 4.100 4.170 0.090 0.000 0.242 365 I C 2.656 178.759 176.117 -0.025 0.000 1.091 365 I CA 1.222 62.505 61.300 -0.029 0.000 1.368 365 I CB -0.573 37.323 38.000 -0.172 0.000 1.058 365 I HN 0.283 nan 8.210 nan 0.000 0.410 366 S N 0.203 115.875 115.700 -0.046 0.000 2.419 366 S HA -0.189 4.335 4.470 0.090 0.000 0.235 366 S C 1.566 176.154 174.600 -0.020 0.000 1.019 366 S CA 1.283 59.460 58.200 -0.038 0.000 0.982 366 S CB -0.304 62.868 63.200 -0.046 0.000 0.789 366 S HN 0.486 nan 8.310 nan 0.000 0.490 367 E N -0.136 120.059 120.200 -0.009 0.000 2.474 367 E HA 0.260 4.663 4.350 0.090 0.000 0.195 367 E C 0.977 177.591 176.600 0.022 0.000 1.039 367 E CA 0.097 56.498 56.400 0.002 0.000 0.881 367 E CB 0.301 30.000 29.700 -0.002 0.000 0.970 367 E HN 0.464 nan 8.360 nan 0.000 0.486 368 G N 3.004 111.825 108.800 0.036 0.000 2.221 368 G HA2 -0.345 3.668 3.960 0.090 0.000 0.265 368 G HA3 -0.345 3.668 3.960 0.090 0.000 0.265 368 G C 0.554 175.501 174.900 0.078 0.000 1.041 368 G CA 0.793 45.927 45.100 0.056 0.000 0.807 368 G HN 0.428 nan 8.290 nan 0.000 0.502 369 R N -1.581 118.980 120.500 0.102 0.000 2.642 369 R HA 0.455 4.849 4.340 0.090 0.000 0.435 369 R C 1.344 177.747 176.300 0.173 0.000 1.046 369 R CA -0.147 56.018 56.100 0.108 0.000 1.103 369 R CB -0.186 30.160 30.300 0.076 0.000 1.425 369 R HN 0.243 nan 8.270 nan 0.000 0.586 370 F N 1.646 121.634 119.950 0.063 0.000 2.171 370 F HA -0.079 4.501 4.527 0.089 0.000 0.300 370 F C 2.237 178.131 175.800 0.157 0.000 1.090 370 F CA 1.639 59.706 58.000 0.112 0.000 1.293 370 F CB -0.016 39.019 39.000 0.058 0.000 1.013 370 F HN 0.178 nan 8.300 nan 0.000 0.486 371 S N -0.362 115.325 115.700 -0.020 0.000 2.368 371 S HA -0.272 4.252 4.470 0.090 0.000 0.225 371 S C 2.094 176.619 174.600 -0.124 0.000 1.030 371 S CA 1.622 59.746 58.200 -0.127 0.000 0.999 371 S CB -0.468 62.733 63.200 0.001 0.000 0.844 371 S HN 0.559 nan 8.310 nan 0.000 0.459 372 Q N 0.142 119.924 119.800 -0.030 0.000 2.079 372 Q HA -0.007 4.387 4.340 0.090 0.000 0.200 372 Q C 1.745 177.730 176.000 -0.025 0.000 0.974 372 Q CA 1.750 57.544 55.803 -0.015 0.000 0.840 372 Q CB -0.765 27.989 28.738 0.026 0.000 0.898 372 Q HN 0.666 nan 8.270 nan 0.000 0.430 373 F N 0.289 120.163 119.950 -0.127 0.000 2.095 373 F HA -0.158 4.422 4.527 0.089 0.000 0.298 373 F C 1.875 177.593 175.800 -0.136 0.000 1.104 373 F CA 1.781 59.714 58.000 -0.112 0.000 1.232 373 F CB -0.718 38.233 39.000 -0.082 0.000 0.987 373 F HN 0.112 nan 8.300 nan 0.000 0.475 374 A N -0.039 122.508 122.820 -0.456 0.000 1.902 374 A HA -0.273 4.101 4.320 0.090 0.000 0.217 374 A C 2.278 179.718 177.584 -0.240 0.000 1.181 374 A CA 1.849 53.601 52.037 -0.474 0.000 0.623 374 A CB -1.118 17.538 19.000 -0.573 0.000 0.818 374 A HN 0.648 nan 8.150 nan 0.000 0.443 375 Q N -0.578 119.111 119.800 -0.185 0.000 2.050 375 Q HA -0.221 4.173 4.340 0.090 0.000 0.202 375 Q C 1.279 177.227 176.000 -0.086 0.000 0.980 375 Q CA 1.836 57.586 55.803 -0.088 0.000 0.840 375 Q CB -0.136 28.563 28.738 -0.064 0.000 0.898 375 Q HN 0.611 nan 8.270 nan 0.000 0.424 376 D N -0.180 120.142 120.400 -0.129 0.000 2.144 376 D HA -0.139 4.554 4.640 0.090 0.000 0.200 376 D C 1.531 177.738 176.300 -0.155 0.000 0.978 376 D CA 0.736 54.665 54.000 -0.118 0.000 0.833 376 D CB -0.362 40.378 40.800 -0.100 0.000 0.961 376 D HN 0.264 nan 8.370 nan 0.000 0.470 377 F N 2.107 121.790 119.950 -0.445 0.000 2.075 377 F HA -0.149 4.431 4.527 0.088 0.000 0.297 377 F C 2.298 177.966 175.800 -0.220 0.000 1.113 377 F CA 1.503 59.251 58.000 -0.419 0.000 1.218 377 F CB -0.048 38.498 39.000 -0.757 0.000 0.984 377 F HN -0.225 nan 8.300 nan 0.000 0.472 378 R N 0.300 120.694 120.500 -0.177 0.000 2.091 378 R HA -0.147 4.247 4.340 0.090 0.000 0.238 378 R C 2.487 178.744 176.300 -0.073 0.000 1.136 378 R CA 1.298 57.323 56.100 -0.124 0.000 0.959 378 R CB -0.964 29.466 30.300 0.216 0.000 0.856 378 R HN 0.434 nan 8.270 nan 0.000 0.437 379 A N 1.119 123.913 122.820 -0.044 0.000 1.908 379 A HA -0.212 4.162 4.320 0.090 0.000 0.218 379 A C 2.153 179.705 177.584 -0.054 0.000 1.181 379 A CA 1.556 53.588 52.037 -0.008 0.000 0.627 379 A CB -0.441 18.550 19.000 -0.016 0.000 0.818 379 A HN 0.254 nan 8.150 nan 0.000 0.445 380 R N -2.599 117.823 120.500 -0.130 0.000 2.075 380 R HA -0.084 4.310 4.340 0.090 0.000 0.226 380 R C 2.074 178.262 176.300 -0.186 0.000 1.114 380 R CA 1.295 57.327 56.100 -0.113 0.000 0.972 380 R CB -0.439 29.820 30.300 -0.068 0.000 0.869 380 R HN 0.537 nan 8.270 nan 0.000 0.437 381 Y N 0.132 120.079 120.300 -0.589 0.000 2.224 381 Y HA -0.113 4.490 4.550 0.088 0.000 0.289 381 Y C 0.000 175.531 175.900 -0.615 0.000 1.146 381 Y CA 1.143 58.773 58.100 -0.784 0.000 1.182 381 Y CB 0.066 37.617 38.460 -1.514 0.000 0.983 381 Y HN -0.087 nan 8.280 nan 0.000 0.524 382 F N 0.000 119.902 119.950 -0.081 0.000 2.286 382 F HA 0.000 4.581 4.527 0.091 0.000 0.279 382 F CA 0.000 57.954 58.000 -0.077 0.000 1.383 382 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 382 F HN 0.000 nan 8.300 nan 0.000 0.574