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 2qii_1_A DATA FIRST_RESID 11 DATA SEQUENCE RPRFSFSIAA REGKARTGTI EMKRGVIRTP AFMPVGTAAT VKALKPETVR DATA SEQUENCE ATGADIILGN TYHLMLRPGA ERIAKLGGLH SFMGWDRPIL TDSGGYQVMS DATA SEQUENCE LSSLTKQSEE GVTFKSXXXX XRHMLSPERS 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 YFA 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 0.000 176.310 176.300 0.017 0.000 0.893 11 R CA 0.000 56.101 56.100 0.001 0.000 0.921 11 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 12 P HA 0.173 nan 4.420 nan 0.000 0.276 12 P C -0.105 177.244 177.300 0.082 0.000 1.252 12 P CA -0.501 62.629 63.100 0.051 0.000 0.802 12 P CB 0.934 32.664 31.700 0.050 0.000 1.035 13 R N 0.338 120.909 120.500 0.119 0.000 2.096 13 R HA -0.102 4.289 4.340 0.085 0.000 0.240 13 R C -0.313 176.161 176.300 0.290 0.000 1.139 13 R CA 1.320 57.526 56.100 0.177 0.000 0.952 13 R CB -0.149 30.260 30.300 0.182 0.000 0.854 13 R HN 0.542 nan 8.270 nan 0.000 0.436 14 F N -0.663 119.342 119.950 0.091 0.000 2.670 14 F HA 0.277 4.855 4.527 0.084 0.000 0.332 14 F C -1.639 174.226 175.800 0.109 0.000 1.179 14 F CA -0.561 57.506 58.000 0.111 0.000 1.076 14 F CB 1.948 41.029 39.000 0.135 0.000 1.322 14 F HN -0.139 nan 8.300 nan 0.000 0.515 15 S N 6.696 122.163 115.700 -0.388 0.000 2.750 15 S HA 0.492 5.013 4.470 0.085 0.000 0.276 15 S C -1.948 172.481 174.600 -0.286 0.000 1.165 15 S CA -0.353 57.719 58.200 -0.212 0.000 1.047 15 S CB 0.407 63.559 63.200 -0.079 0.000 1.056 15 S HN 0.542 nan 8.310 nan 0.000 0.481 16 F N 4.714 124.446 119.950 -0.363 0.000 2.405 16 F HA 0.716 5.294 4.527 0.084 0.000 0.355 16 F C -0.256 175.478 175.800 -0.110 0.000 1.121 16 F CA -0.521 57.337 58.000 -0.236 0.000 1.112 16 F CB 1.256 40.191 39.000 -0.110 0.000 1.126 16 F HN 0.454 nan 8.300 nan 0.000 0.481 17 S N 7.010 122.362 115.700 -0.580 0.000 2.532 17 S HA 0.609 5.130 4.470 0.085 0.000 0.299 17 S C -0.579 173.588 174.600 -0.722 0.000 1.105 17 S CA -0.643 57.228 58.200 -0.549 0.000 1.018 17 S CB 1.499 64.538 63.200 -0.268 0.000 1.021 17 S HN 0.513 nan 8.310 nan 0.000 0.483 18 I N 2.494 122.699 120.570 -0.607 0.000 2.304 18 I HA 0.381 4.602 4.170 0.085 0.000 0.291 18 I C 0.963 176.938 176.117 -0.238 0.000 1.018 18 I CA -0.363 60.675 61.300 -0.437 0.000 1.260 18 I CB 1.393 39.187 38.000 -0.343 0.000 1.390 18 I HN 0.876 nan 8.210 nan 0.000 0.475 19 A N 5.238 127.950 122.820 -0.179 0.000 2.197 19 A HA 0.744 5.115 4.320 0.085 0.000 0.210 19 A C 0.809 178.339 177.584 -0.090 0.000 1.180 19 A CA 0.512 52.475 52.037 -0.122 0.000 0.846 19 A CB 0.288 19.225 19.000 -0.106 0.000 0.884 19 A HN 0.724 nan 8.150 nan 0.000 0.487 20 A N -0.511 122.256 122.820 -0.089 0.000 2.605 20 A HA 0.724 5.095 4.320 0.085 0.000 0.294 20 A C -0.881 176.669 177.584 -0.057 0.000 1.062 20 A CA -0.783 51.216 52.037 -0.063 0.000 0.682 20 A CB 1.033 20.000 19.000 -0.055 0.000 1.278 20 A HN 0.275 nan 8.150 nan 0.000 0.410 21 R N 0.332 120.812 120.500 -0.033 0.000 2.771 21 R HA 0.760 5.151 4.340 0.085 0.000 0.274 21 R C -1.245 175.063 176.300 0.013 0.000 0.987 21 R CA -0.752 55.339 56.100 -0.014 0.000 0.908 21 R CB 2.590 32.887 30.300 -0.004 0.000 1.213 21 R HN 0.778 nan 8.270 nan 0.000 0.468 22 E N 0.800 121.024 120.200 0.039 0.000 2.334 22 E HA 0.302 4.703 4.350 0.085 0.000 0.280 22 E C 0.022 176.687 176.600 0.108 0.000 0.899 22 E CA 0.121 56.571 56.400 0.084 0.000 0.813 22 E CB 1.212 30.995 29.700 0.138 0.000 1.318 22 E HN 0.793 nan 8.360 nan 0.000 0.399 23 G N 4.611 113.460 108.800 0.082 0.000 2.611 23 G HA2 -0.407 3.604 3.960 0.085 0.000 0.301 23 G HA3 -0.407 3.604 3.960 0.085 0.000 0.301 23 G C 0.649 175.595 174.900 0.075 0.000 1.233 23 G CA 0.591 45.738 45.100 0.079 0.000 0.993 23 G HN 0.591 nan 8.290 nan 0.000 0.553 24 K N 1.420 121.871 120.400 0.085 0.000 2.459 24 K HA 0.463 4.834 4.320 0.085 0.000 0.193 24 K C 1.355 178.008 176.600 0.088 0.000 1.030 24 K CA 0.536 56.872 56.287 0.081 0.000 1.026 24 K CB 0.141 32.684 32.500 0.072 0.000 0.809 24 K HN 0.740 nan 8.250 nan 0.000 0.504 25 A N 1.756 124.631 122.820 0.091 0.000 2.322 25 A HA 0.485 4.856 4.320 0.085 0.000 0.269 25 A C -0.401 177.170 177.584 -0.022 0.000 1.094 25 A CA -0.343 51.706 52.037 0.021 0.000 0.807 25 A CB 0.421 19.381 19.000 -0.066 0.000 1.047 25 A HN 0.149 nan 8.150 nan 0.000 0.487 26 R N -0.252 120.218 120.500 -0.050 0.000 2.698 26 R HA 0.722 5.113 4.340 0.085 0.000 0.275 26 R C -0.756 175.508 176.300 -0.060 0.000 1.001 26 R CA -0.393 55.686 56.100 -0.036 0.000 0.896 26 R CB 2.121 32.435 30.300 0.023 0.000 1.218 26 R HN 0.696 nan 8.270 nan 0.000 0.462 27 T N -0.065 114.447 114.554 -0.071 0.000 2.912 27 T HA 0.839 5.240 4.350 0.085 0.000 0.299 27 T C -0.535 174.120 174.700 -0.074 0.000 1.052 27 T CA 0.052 62.114 62.100 -0.064 0.000 0.996 27 T CB 1.503 70.311 68.868 -0.101 0.000 1.070 27 T HN 0.755 nan 8.240 nan 0.000 0.465 28 G N 1.804 110.581 108.800 -0.039 0.000 2.512 28 G HA2 0.607 4.618 3.960 0.085 0.000 0.186 28 G HA3 0.607 4.618 3.960 0.085 0.000 0.186 28 G C -0.853 174.042 174.900 -0.007 0.000 1.189 28 G CA 0.093 45.139 45.100 -0.090 0.000 0.994 28 G HN 1.199 nan 8.290 nan 0.000 0.506 29 T N -1.601 112.938 114.554 -0.026 0.000 2.916 29 T HA 0.704 5.105 4.350 0.085 0.000 0.305 29 T C -1.027 173.745 174.700 0.120 0.000 1.119 29 T CA -0.536 61.585 62.100 0.036 0.000 1.008 29 T CB 1.883 70.734 68.868 -0.029 0.000 1.129 29 T HN 0.626 nan 8.240 nan 0.000 0.480 30 I N 1.959 122.588 120.570 0.098 0.000 2.355 30 I HA 0.336 4.557 4.170 0.085 0.000 0.288 30 I C 0.072 176.134 176.117 -0.092 0.000 0.999 30 I CA -0.708 60.569 61.300 -0.038 0.000 1.163 30 I CB 1.413 39.368 38.000 -0.073 0.000 1.316 30 I HN 0.649 nan 8.210 nan 0.000 0.454 31 E N 7.801 127.914 120.200 -0.144 0.000 2.200 31 E HA 0.574 4.975 4.350 0.085 0.000 0.283 31 E C -0.685 175.865 176.600 -0.084 0.000 1.015 31 E CA -0.333 56.012 56.400 -0.091 0.000 0.819 31 E CB 1.554 31.212 29.700 -0.069 0.000 1.081 31 E HN 0.499 nan 8.360 nan 0.000 0.397 32 M N 1.389 120.982 119.600 -0.013 0.000 2.745 32 M HA 0.326 4.857 4.480 0.085 0.000 0.290 32 M C 0.864 177.185 176.300 0.036 0.000 1.262 32 M CA -0.940 54.390 55.300 0.051 0.000 0.795 32 M CB 1.560 34.224 32.600 0.107 0.000 1.758 32 M HN 0.230 nan 8.290 nan 0.000 0.461 33 K N 0.360 120.790 120.400 0.050 0.000 2.097 33 K HA -0.033 4.338 4.320 0.085 0.000 0.206 33 K C 1.446 178.038 176.600 -0.013 0.000 1.049 33 K CA 1.373 57.670 56.287 0.017 0.000 0.933 33 K CB 0.022 32.534 32.500 0.020 0.000 0.717 33 K HN 0.471 nan 8.250 nan 0.000 0.442 34 R N 0.156 120.646 120.500 -0.017 0.000 2.310 34 R HA 0.078 4.469 4.340 0.085 0.000 0.202 34 R C 0.481 176.755 176.300 -0.044 0.000 0.933 34 R CA 0.151 56.218 56.100 -0.057 0.000 1.054 34 R CB 0.706 30.953 30.300 -0.088 0.000 0.985 34 R HN 0.208 nan 8.270 nan 0.000 0.489 35 G N -0.603 108.186 108.800 -0.018 0.000 2.368 35 G HA2 0.020 4.031 3.960 0.085 0.000 0.302 35 G HA3 0.020 4.031 3.960 0.085 0.000 0.302 35 G C -1.572 173.326 174.900 -0.003 0.000 1.329 35 G CA -1.038 44.050 45.100 -0.020 0.000 0.935 35 G HN -0.089 nan 8.290 nan 0.000 0.590 36 V N 0.388 120.298 119.914 -0.006 0.000 2.472 36 V HA 0.624 4.795 4.120 0.085 0.000 0.290 36 V C 0.222 176.326 176.094 0.017 0.000 1.037 36 V CA -0.498 61.800 62.300 -0.003 0.000 0.908 36 V CB 1.403 33.218 31.823 -0.013 0.000 0.985 36 V HN 0.599 nan 8.190 nan 0.000 0.454 37 I N 4.971 125.554 120.570 0.021 0.000 2.355 37 I HA 0.454 4.675 4.170 0.085 0.000 0.288 37 I C 0.372 176.515 176.117 0.044 0.000 0.999 37 I CA -0.392 60.931 61.300 0.038 0.000 1.163 37 I CB 1.105 39.126 38.000 0.034 0.000 1.316 37 I HN 0.494 nan 8.210 nan 0.000 0.454 38 R N 3.989 124.515 120.500 0.043 0.000 2.389 38 R HA 0.413 4.804 4.340 0.085 0.000 0.295 38 R C -0.017 176.317 176.300 0.058 0.000 1.075 38 R CA -0.232 55.892 56.100 0.040 0.000 1.005 38 R CB 0.810 31.125 30.300 0.024 0.000 0.987 38 R HN 0.662 nan 8.270 nan 0.000 0.452 39 T N 0.465 115.062 114.554 0.071 0.000 2.887 39 T HA 0.470 4.871 4.350 0.085 0.000 0.288 39 T C -2.665 172.064 174.700 0.047 0.000 1.021 39 T CA -2.852 59.302 62.100 0.090 0.000 1.000 39 T CB 2.231 71.195 68.868 0.160 0.000 1.034 39 T HN 0.196 nan 8.240 nan 0.000 0.467 40 P HA 0.429 nan 4.420 nan 0.000 0.268 40 P C -1.045 176.342 177.300 0.145 0.000 1.204 40 P CA -0.237 62.931 63.100 0.114 0.000 0.768 40 P CB 0.407 32.205 31.700 0.163 0.000 0.842 41 A N 3.585 126.516 122.820 0.185 0.000 2.330 41 A HA 0.626 4.997 4.320 0.085 0.000 0.327 41 A C -1.293 176.467 177.584 0.292 0.000 1.155 41 A CA -0.499 51.639 52.037 0.169 0.000 0.803 41 A CB 0.289 19.325 19.000 0.060 0.000 1.208 41 A HN 0.478 nan 8.150 nan 0.000 0.477 42 F N 2.815 122.847 119.950 0.137 0.000 2.427 42 F HA 0.658 5.233 4.527 0.080 0.000 0.346 42 F C -0.165 175.673 175.800 0.063 0.000 1.120 42 F CA -0.866 57.224 58.000 0.150 0.000 1.033 42 F CB 1.386 40.476 39.000 0.150 0.000 1.126 42 F HN 0.486 nan 8.300 nan 0.000 0.462 43 M N 8.628 127.658 119.600 -0.951 0.000 2.047 43 M HA 0.334 4.864 4.480 0.085 0.000 0.342 43 M C -2.453 173.321 176.300 -0.877 0.000 1.058 43 M CA -1.856 53.027 55.300 -0.695 0.000 0.991 43 M CB 1.142 33.443 32.600 -0.498 0.000 1.474 43 M HN 0.324 nan 8.290 nan 0.000 0.419 44 P HA 0.037 nan 4.420 nan 0.000 0.267 44 P C -0.722 176.396 177.300 -0.303 0.000 1.200 44 P CA -0.155 62.788 63.100 -0.263 0.000 0.772 44 P CB 0.567 32.173 31.700 -0.157 0.000 0.855 45 V N 2.756 122.543 119.914 -0.211 0.000 2.427 45 V HA 0.489 4.660 4.120 0.085 0.000 0.286 45 V C 1.143 177.124 176.094 -0.188 0.000 1.034 45 V CA 0.585 62.765 62.300 -0.200 0.000 0.893 45 V CB 1.064 32.803 31.823 -0.140 0.000 0.982 45 V HN 0.829 nan 8.190 nan 0.000 0.452 46 G N 2.376 111.052 108.800 -0.206 0.000 2.710 46 G HA2 0.067 4.078 3.960 0.085 0.000 0.215 46 G HA3 0.067 4.078 3.960 0.085 0.000 0.215 46 G C 0.625 175.419 174.900 -0.177 0.000 1.345 46 G CA 0.195 45.184 45.100 -0.185 0.000 0.812 46 G HN 0.582 nan 8.290 nan 0.000 0.606 47 T N 2.092 116.542 114.554 -0.173 0.000 2.567 47 T HA 0.100 4.501 4.350 0.085 0.000 0.218 47 T C 1.061 175.609 174.700 -0.253 0.000 1.017 47 T CA 0.569 62.573 62.100 -0.160 0.000 1.161 47 T CB 0.091 68.885 68.868 -0.124 0.000 1.010 47 T HN 0.736 nan 8.240 nan 0.000 0.447 48 A N 4.439 127.171 122.820 -0.148 0.000 3.196 48 A HA 0.415 4.786 4.320 0.085 0.000 0.275 48 A C 1.631 179.216 177.584 0.000 0.000 2.036 48 A CA 0.514 52.536 52.037 -0.024 0.000 1.503 48 A CB -1.693 17.314 19.000 0.012 0.000 0.918 48 A HN 2.135 nan 8.150 nan 0.000 0.599 49 A N -0.199 122.620 122.820 -0.001 0.000 2.798 49 A HA -0.115 4.256 4.320 0.085 0.000 0.282 49 A C 0.783 178.338 177.584 -0.048 0.000 1.464 49 A CA 1.581 53.631 52.037 0.021 0.000 0.844 49 A CB -2.213 16.894 19.000 0.178 0.000 1.006 49 A HN 2.218 nan 8.150 nan 0.000 0.577 50 T N -1.554 112.952 114.554 -0.079 0.000 2.982 50 T HA 0.506 4.907 4.350 0.085 0.000 0.321 50 T C -0.571 174.063 174.700 -0.111 0.000 1.229 50 T CA 0.223 62.269 62.100 -0.090 0.000 1.044 50 T CB 1.518 70.341 68.868 -0.074 0.000 1.184 50 T HN 1.056 nan 8.240 nan 0.000 0.477 51 V N 6.024 125.866 119.914 -0.120 0.000 2.405 51 V HA 0.288 4.459 4.120 0.085 0.000 0.264 51 V C 0.768 176.815 176.094 -0.078 0.000 1.048 51 V CA -0.430 61.798 62.300 -0.120 0.000 0.966 51 V CB 0.219 31.957 31.823 -0.142 0.000 1.015 51 V HN 0.806 nan 8.190 nan 0.000 0.477 52 K N 4.350 124.708 120.400 -0.071 0.000 2.472 52 K HA 0.273 4.644 4.320 0.085 0.000 0.280 52 K C 1.111 177.685 176.600 -0.042 0.000 1.028 52 K CA 0.816 57.071 56.287 -0.054 0.000 1.045 52 K CB 0.221 32.691 32.500 -0.049 0.000 0.902 52 K HN 1.051 nan 8.250 nan 0.000 0.478 53 A N 2.413 125.210 122.820 -0.038 0.000 3.021 53 A HA -0.187 4.184 4.320 0.085 0.000 0.257 53 A C -0.211 177.360 177.584 -0.020 0.000 1.277 53 A CA 0.718 52.736 52.037 -0.032 0.000 1.012 53 A CB -2.085 16.893 19.000 -0.037 0.000 1.147 53 A HN 0.557 nan 8.150 nan 0.000 0.861 54 L N -0.454 120.759 121.223 -0.016 0.000 2.385 54 L HA 0.444 4.835 4.340 0.085 0.000 0.273 54 L C 0.443 177.321 176.870 0.013 0.000 0.990 54 L CA -0.893 53.950 54.840 0.005 0.000 0.821 54 L CB 1.825 43.891 42.059 0.012 0.000 1.279 54 L HN 0.238 nan 8.230 nan 0.000 0.412 55 K N 2.837 123.256 120.400 0.032 0.000 2.414 55 K HA 0.078 4.449 4.320 0.085 0.000 0.272 55 K C -1.574 175.081 176.600 0.092 0.000 0.993 55 K CA -1.320 54.996 56.287 0.049 0.000 0.964 55 K CB 0.738 33.269 32.500 0.052 0.000 0.925 55 K HN 0.254 nan 8.250 nan 0.000 0.487 56 P HA -0.305 nan 4.420 nan 0.000 0.217 56 P C 0.975 178.440 177.300 0.276 0.000 1.158 56 P CA 1.596 64.859 63.100 0.273 0.000 0.887 56 P CB 0.060 31.932 31.700 0.287 0.000 0.792 57 E N -1.251 119.044 120.200 0.157 0.000 2.153 57 E HA -0.145 4.256 4.350 0.085 0.000 0.194 57 E C 1.324 178.002 176.600 0.130 0.000 0.988 57 E CA 1.574 58.042 56.400 0.115 0.000 0.811 57 E CB -1.355 28.386 29.700 0.068 0.000 0.746 57 E HN 0.173 nan 8.360 nan 0.000 0.466 58 T N 1.195 115.825 114.554 0.128 0.000 2.812 58 T HA -0.054 4.347 4.350 0.085 0.000 0.264 58 T C 2.104 176.889 174.700 0.141 0.000 1.042 58 T CA 1.193 63.365 62.100 0.119 0.000 1.140 58 T CB -0.165 68.761 68.868 0.096 0.000 0.870 58 T HN 0.040 nan 8.240 nan 0.000 0.445 59 V N 2.013 122.026 119.914 0.165 0.000 2.287 59 V HA -0.203 3.968 4.120 0.085 0.000 0.248 59 V C 2.668 178.927 176.094 0.274 0.000 1.053 59 V CA 1.782 64.190 62.300 0.179 0.000 1.027 59 V CB -0.606 31.286 31.823 0.114 0.000 0.646 59 V HN 0.259 nan 8.190 nan 0.000 0.447 60 R N 1.219 121.939 120.500 0.367 0.000 2.081 60 R HA -0.066 4.325 4.340 0.085 0.000 0.235 60 R C 2.124 178.520 176.300 0.159 0.000 1.131 60 R CA 1.925 58.189 56.100 0.273 0.000 0.960 60 R CB -1.101 29.265 30.300 0.110 0.000 0.856 60 R HN 0.442 nan 8.270 nan 0.000 0.436 61 A N -0.445 122.456 122.820 0.135 0.000 2.019 61 A HA -0.138 4.233 4.320 0.085 0.000 0.219 61 A C 2.064 179.717 177.584 0.115 0.000 1.164 61 A CA 1.952 54.053 52.037 0.107 0.000 0.644 61 A CB -1.116 17.945 19.000 0.101 0.000 0.805 61 A HN 0.634 nan 8.150 nan 0.000 0.449 62 T N -4.408 110.225 114.554 0.131 0.000 3.072 62 T HA 0.333 4.734 4.350 0.085 0.000 0.266 62 T C 1.399 176.173 174.700 0.123 0.000 1.127 62 T CA 1.329 63.505 62.100 0.127 0.000 1.107 62 T CB -0.068 68.874 68.868 0.123 0.000 0.910 62 T HN 1.662 nan 8.240 nan 0.000 0.513 63 G N 0.699 109.576 108.800 0.129 0.000 2.184 63 G HA2 0.079 4.090 3.960 0.085 0.000 0.206 63 G HA3 0.079 4.090 3.960 0.085 0.000 0.206 63 G C 0.250 175.238 174.900 0.147 0.000 0.995 63 G CA -0.191 44.980 45.100 0.118 0.000 0.651 63 G HN 1.109 nan 8.290 nan 0.000 0.511 64 A N 0.363 123.299 122.820 0.193 0.000 2.520 64 A HA 0.511 4.882 4.320 0.085 0.000 0.245 64 A C 1.087 178.855 177.584 0.306 0.000 1.072 64 A CA 1.056 53.228 52.037 0.224 0.000 0.761 64 A CB 0.283 19.397 19.000 0.190 0.000 1.004 64 A HN 0.184 nan 8.150 nan 0.000 0.499 65 D N 0.635 121.177 120.400 0.237 0.000 2.338 65 D HA 0.194 4.885 4.640 0.085 0.000 0.208 65 D C 0.381 176.892 176.300 0.351 0.000 0.997 65 D CA 0.923 55.061 54.000 0.231 0.000 0.880 65 D CB 0.394 41.267 40.800 0.122 0.000 0.980 65 D HN 0.606 nan 8.370 nan 0.000 0.509 66 I N 0.207 120.941 120.570 0.273 0.000 2.918 66 I HA 0.329 4.550 4.170 0.085 0.000 0.301 66 I C -1.748 174.286 176.117 -0.137 0.000 1.312 66 I CA -1.016 60.403 61.300 0.198 0.000 1.007 66 I CB 2.386 40.422 38.000 0.060 0.000 1.281 66 I HN -0.209 nan 8.210 nan 0.000 0.440 67 I N 3.595 123.950 120.570 -0.358 0.000 3.002 67 I HA 0.588 4.809 4.170 0.085 0.000 0.310 67 I C -1.863 174.024 176.117 -0.383 0.000 1.087 67 I CA -0.960 60.020 61.300 -0.534 0.000 1.017 67 I CB 2.116 39.557 38.000 -0.932 0.000 1.226 67 I HN 0.639 nan 8.210 nan 0.000 0.443 68 L N 2.669 123.687 121.223 -0.341 0.000 2.317 68 L HA 0.859 5.250 4.340 0.085 0.000 0.281 68 L C 0.071 176.811 176.870 -0.216 0.000 1.024 68 L CA -0.092 54.599 54.840 -0.250 0.000 0.810 68 L CB 1.388 43.316 42.059 -0.219 0.000 1.240 68 L HN 0.936 nan 8.230 nan 0.000 0.427 69 G N 2.578 111.282 108.800 -0.159 0.000 2.537 69 G HA2 0.390 4.401 3.960 0.085 0.000 0.323 69 G HA3 0.390 4.401 3.960 0.085 0.000 0.323 69 G C -1.311 173.561 174.900 -0.046 0.000 1.207 69 G CA -0.660 44.372 45.100 -0.113 0.000 0.976 69 G HN 0.586 nan 8.290 nan 0.000 0.487 70 N N -0.281 118.422 118.700 0.006 0.000 2.399 70 N HA 0.235 5.026 4.740 0.085 0.000 0.284 70 N C 0.916 176.510 175.510 0.140 0.000 1.025 70 N CA -0.389 52.724 53.050 0.105 0.000 0.885 70 N CB 2.176 40.792 38.487 0.214 0.000 1.339 70 N HN 0.361 nan 8.380 nan 0.000 0.487 71 T N 1.047 115.681 114.554 0.134 0.000 2.665 71 T HA -0.208 4.193 4.350 0.085 0.000 0.268 71 T C 1.575 176.356 174.700 0.135 0.000 1.035 71 T CA 1.475 63.647 62.100 0.120 0.000 1.151 71 T CB -0.310 68.638 68.868 0.135 0.000 0.862 71 T HN 0.577 nan 8.240 nan 0.000 0.438 72 Y N 1.432 121.760 120.300 0.047 0.000 2.114 72 Y HA -0.201 4.399 4.550 0.084 0.000 0.284 72 Y C 2.564 178.437 175.900 -0.045 0.000 1.143 72 Y CA 1.532 59.599 58.100 -0.054 0.000 1.135 72 Y CB -0.475 37.888 38.460 -0.161 0.000 0.980 72 Y HN 0.438 nan 8.280 nan 0.000 0.499 73 H N -0.516 118.577 119.070 0.038 0.000 2.357 73 H HA -0.086 4.522 4.556 0.088 0.000 0.301 73 H C 2.269 177.540 175.328 -0.094 0.000 1.082 73 H CA 1.715 57.723 56.048 -0.066 0.000 1.342 73 H CB -0.265 29.528 29.762 0.051 0.000 1.389 73 H HN 0.360 nan 8.280 nan 0.000 0.511 74 L N 1.152 122.429 121.223 0.090 0.000 2.217 74 L HA -0.137 4.254 4.340 0.085 0.000 0.211 74 L C 2.859 179.701 176.870 -0.047 0.000 1.107 74 L CA 0.688 55.540 54.840 0.020 0.000 0.783 74 L CB -0.388 41.680 42.059 0.015 0.000 0.919 74 L HN 0.302 nan 8.230 nan 0.000 0.442 75 M N -1.132 118.422 119.600 -0.077 0.000 2.296 75 M HA -0.128 4.403 4.480 0.085 0.000 0.265 75 M C 1.844 178.036 176.300 -0.179 0.000 1.064 75 M CA 1.806 57.038 55.300 -0.113 0.000 1.109 75 M CB -0.311 32.233 32.600 -0.094 0.000 1.396 75 M HN 0.171 nan 8.290 nan 0.000 0.430 76 L N 0.614 121.695 121.223 -0.236 0.000 2.102 76 L HA 0.171 4.562 4.340 0.085 0.000 0.202 76 L C 1.534 178.346 176.870 -0.096 0.000 1.076 76 L CA 0.817 55.520 54.840 -0.229 0.000 0.761 76 L CB -0.430 41.452 42.059 -0.294 0.000 0.921 76 L HN 0.467 nan 8.230 nan 0.000 0.444 77 R N 0.385 120.851 120.500 -0.057 0.000 2.522 77 R HA 0.404 4.795 4.340 0.085 0.000 0.283 77 R C -2.590 173.726 176.300 0.026 0.000 1.074 77 R CA -1.292 54.806 56.100 -0.003 0.000 0.925 77 R CB -0.246 30.069 30.300 0.025 0.000 1.205 77 R HN -0.131 nan 8.270 nan 0.000 0.436 78 P HA 0.217 nan 4.420 nan 0.000 0.255 78 P C 0.355 177.623 177.300 -0.053 0.000 1.248 78 P CA 0.847 63.948 63.100 0.002 0.000 0.807 78 P CB 0.669 32.387 31.700 0.029 0.000 1.150 79 G N -0.258 108.497 108.800 -0.075 0.000 2.885 79 G HA2 0.108 4.119 3.960 0.085 0.000 0.685 79 G HA3 0.108 4.119 3.960 0.085 0.000 0.685 79 G C 0.573 175.406 174.900 -0.111 0.000 1.216 79 G CA -0.407 44.642 45.100 -0.084 0.000 0.790 79 G HN 0.138 nan 8.290 nan 0.000 0.631 80 A N 1.115 123.881 122.820 -0.090 0.000 1.872 80 A HA 0.176 4.547 4.320 0.085 0.000 0.214 80 A C 2.048 179.573 177.584 -0.100 0.000 1.187 80 A CA 2.358 54.341 52.037 -0.090 0.000 0.614 80 A CB -0.374 18.592 19.000 -0.057 0.000 0.826 80 A HN 0.858 nan 8.150 nan 0.000 0.442 81 E N -0.526 119.628 120.200 -0.077 0.000 2.110 81 E HA -0.156 4.245 4.350 0.085 0.000 0.193 81 E C 2.157 178.701 176.600 -0.093 0.000 0.988 81 E CA 1.301 57.659 56.400 -0.071 0.000 0.804 81 E CB -0.202 29.470 29.700 -0.047 0.000 0.745 81 E HN 0.618 nan 8.360 nan 0.000 0.458 82 R N 0.551 120.985 120.500 -0.109 0.000 2.073 82 R HA -0.109 4.282 4.340 0.085 0.000 0.234 82 R C 2.164 178.336 176.300 -0.213 0.000 1.134 82 R CA 1.409 57.429 56.100 -0.132 0.000 0.952 82 R CB -0.324 29.902 30.300 -0.123 0.000 0.850 82 R HN 0.175 nan 8.270 nan 0.000 0.433 83 I N 0.899 121.290 120.570 -0.298 0.000 2.286 83 I HA -0.250 3.971 4.170 0.085 0.000 0.248 83 I C 2.526 178.499 176.117 -0.240 0.000 1.115 83 I CA 1.229 62.271 61.300 -0.430 0.000 1.392 83 I CB -0.342 37.386 38.000 -0.454 0.000 1.065 83 I HN 0.364 nan 8.210 nan 0.000 0.418 84 A N 0.498 123.219 122.820 -0.166 0.000 1.902 84 A HA -0.234 4.137 4.320 0.085 0.000 0.217 84 A C 2.332 179.863 177.584 -0.089 0.000 1.181 84 A CA 1.568 53.534 52.037 -0.119 0.000 0.623 84 A CB -0.442 18.493 19.000 -0.109 0.000 0.818 84 A HN 0.285 nan 8.150 nan 0.000 0.443 85 K N -0.608 119.739 120.400 -0.087 0.000 2.103 85 K HA -0.032 4.339 4.320 0.085 0.000 0.207 85 K C 1.477 178.050 176.600 -0.045 0.000 1.048 85 K CA 1.279 57.532 56.287 -0.057 0.000 0.930 85 K CB -0.280 32.188 32.500 -0.054 0.000 0.716 85 K HN 0.500 nan 8.250 nan 0.000 0.444 86 L N -0.953 120.230 121.223 -0.066 0.000 2.599 86 L HA 0.072 4.463 4.340 0.085 0.000 0.230 86 L C 1.113 177.993 176.870 0.017 0.000 1.141 86 L CA 0.492 55.322 54.840 -0.017 0.000 0.877 86 L CB 0.357 42.401 42.059 -0.025 0.000 1.009 86 L HN 0.458 nan 8.230 nan 0.000 0.447 87 G N -0.873 107.921 108.800 -0.010 0.000 2.205 87 G HA2 0.055 4.066 3.960 0.085 0.000 0.180 87 G HA3 0.055 4.066 3.960 0.085 0.000 0.180 87 G C 0.473 175.388 174.900 0.026 0.000 1.004 87 G CA -0.350 44.760 45.100 0.016 0.000 0.670 87 G HN 0.740 nan 8.290 nan 0.000 0.496 88 G N -1.557 107.240 108.800 -0.005 0.000 2.619 88 G HA2 0.213 4.224 3.960 0.085 0.000 0.686 88 G HA3 0.213 4.224 3.960 0.085 0.000 0.686 88 G C 0.431 175.376 174.900 0.076 0.000 1.256 88 G CA -0.058 45.053 45.100 0.018 0.000 0.826 88 G HN 1.469 nan 8.290 nan 0.000 0.619 89 L N 0.462 121.720 121.223 0.059 0.000 2.083 89 L HA 0.056 4.447 4.340 0.085 0.000 0.209 89 L C 2.507 179.453 176.870 0.127 0.000 1.083 89 L CA 3.117 58.005 54.840 0.080 0.000 0.752 89 L CB -0.847 41.191 42.059 -0.034 0.000 0.899 89 L HN 0.761 nan 8.230 nan 0.000 0.433 90 H N -1.804 117.353 119.070 0.145 0.000 2.293 90 H HA -0.138 4.468 4.556 0.083 0.000 0.300 90 H C 2.546 177.962 175.328 0.147 0.000 1.082 90 H CA 1.945 58.092 56.048 0.165 0.000 1.308 90 H CB -0.424 29.409 29.762 0.119 0.000 1.375 90 H HN 0.401 nan 8.280 nan 0.000 0.495 91 S N -0.392 115.462 115.700 0.256 0.000 2.368 91 S HA -0.192 4.329 4.470 0.085 0.000 0.225 91 S C 2.041 176.763 174.600 0.204 0.000 1.030 91 S CA 1.065 59.374 58.200 0.182 0.000 0.999 91 S CB -0.514 62.770 63.200 0.140 0.000 0.844 91 S HN 0.350 nan 8.310 nan 0.000 0.459 92 F N 3.174 123.155 119.950 0.053 0.000 2.065 92 F HA -0.123 4.459 4.527 0.093 0.000 0.298 92 F C 2.183 178.005 175.800 0.035 0.000 1.112 92 F CA 2.302 60.321 58.000 0.031 0.000 1.212 92 F CB -0.542 38.467 39.000 0.015 0.000 0.975 92 F HN 0.408 nan 8.300 nan 0.000 0.476 93 M N -1.594 118.050 119.600 0.073 0.000 2.502 93 M HA 0.403 4.934 4.480 0.085 0.000 0.243 93 M C 1.318 177.644 176.300 0.044 0.000 1.130 93 M CA 0.957 56.232 55.300 -0.042 0.000 1.055 93 M CB 0.003 32.609 32.600 0.009 0.000 1.457 93 M HN 0.222 nan 8.290 nan 0.000 0.488 94 G N 1.561 110.422 108.800 0.102 0.000 2.182 94 G HA2 -0.244 3.767 3.960 0.085 0.000 0.248 94 G HA3 -0.244 3.767 3.960 0.085 0.000 0.248 94 G C -0.742 174.273 174.900 0.193 0.000 1.042 94 G CA 0.206 45.373 45.100 0.112 0.000 0.775 94 G HN 0.768 nan 8.290 nan 0.000 0.501 95 W N 1.711 123.038 121.300 0.046 0.000 2.411 95 W HA 0.519 5.220 4.660 0.068 0.000 0.317 95 W C 0.074 176.700 176.519 0.177 0.000 1.030 95 W CA -0.147 57.237 57.345 0.064 0.000 1.239 95 W CB 1.295 30.762 29.460 0.012 0.000 1.304 95 W HN 0.274 nan 8.180 nan 0.000 0.437 96 D N 3.633 123.854 120.400 -0.297 0.000 2.363 96 D HA 0.102 4.793 4.640 0.085 0.000 0.214 96 D C 0.357 176.499 176.300 -0.263 0.000 1.093 96 D CA 0.049 53.957 54.000 -0.154 0.000 0.837 96 D CB 0.336 41.042 40.800 -0.157 0.000 0.948 96 D HN 0.205 nan 8.370 nan 0.000 0.507 97 R N 0.177 120.321 120.500 -0.594 0.000 2.606 97 R HA 0.492 4.883 4.340 0.085 0.000 0.249 97 R C -2.424 174.066 176.300 0.316 0.000 1.127 97 R CA -2.026 53.916 56.100 -0.264 0.000 1.133 97 R CB 0.180 30.134 30.300 -0.578 0.000 1.243 97 R HN -0.045 nan 8.270 nan 0.000 0.558 98 P HA -0.015 nan 4.420 nan 0.000 0.265 98 P C -0.832 176.742 177.300 0.456 0.000 1.187 98 P CA 0.840 64.157 63.100 0.361 0.000 0.766 98 P CB 0.398 32.215 31.700 0.195 0.000 0.820 99 I N 2.814 123.565 120.570 0.301 0.000 2.466 99 I HA 0.345 4.566 4.170 0.085 0.000 0.289 99 I C -0.192 175.911 176.117 -0.023 0.000 1.026 99 I CA -0.918 60.409 61.300 0.046 0.000 1.078 99 I CB 1.813 39.749 38.000 -0.106 0.000 1.249 99 I HN 0.174 nan 8.210 nan 0.000 0.429 100 L N 6.536 127.683 121.223 -0.128 0.000 2.289 100 L HA 0.552 4.943 4.340 0.085 0.000 0.285 100 L C -0.008 176.785 176.870 -0.129 0.000 1.049 100 L CA -0.089 54.645 54.840 -0.177 0.000 0.804 100 L CB 1.362 43.232 42.059 -0.315 0.000 1.195 100 L HN 0.693 nan 8.230 nan 0.000 0.428 101 T N 0.037 114.546 114.554 -0.076 0.000 2.771 101 T HA 0.322 4.723 4.350 0.085 0.000 0.281 101 T C -0.274 174.427 174.700 0.002 0.000 0.982 101 T CA -0.898 61.183 62.100 -0.031 0.000 0.978 101 T CB 1.448 70.320 68.868 0.006 0.000 0.930 101 T HN 0.490 nan 8.240 nan 0.000 0.447 102 D N 1.353 121.766 120.400 0.020 0.000 2.357 102 D HA 0.168 4.859 4.640 0.085 0.000 0.242 102 D C 1.357 177.713 176.300 0.093 0.000 1.153 102 D CA -0.341 53.690 54.000 0.050 0.000 0.918 102 D CB 1.334 42.156 40.800 0.036 0.000 1.181 102 D HN 0.624 nan 8.370 nan 0.000 0.435 103 S N 0.657 116.428 115.700 0.120 0.000 2.528 103 S HA 0.240 4.761 4.470 0.085 0.000 0.219 103 S C 1.543 176.326 174.600 0.305 0.000 0.985 103 S CA 0.545 58.871 58.200 0.209 0.000 0.914 103 S CB 0.452 63.800 63.200 0.246 0.000 0.776 103 S HN 0.829 nan 8.310 nan 0.000 0.526 104 G N 0.702 109.635 108.800 0.222 0.000 2.232 104 G HA2 -0.218 3.793 3.960 0.085 0.000 0.226 104 G HA3 -0.218 3.793 3.960 0.085 0.000 0.226 104 G C 1.123 176.107 174.900 0.141 0.000 0.996 104 G CA 0.063 45.303 45.100 0.234 0.000 0.626 104 G HN 0.920 nan 8.290 nan 0.000 0.509 105 G N 0.115 108.910 108.800 -0.008 0.000 2.547 105 G HA2 -0.232 3.779 3.960 0.085 0.000 0.221 105 G HA3 -0.232 3.779 3.960 0.085 0.000 0.221 105 G C 1.386 176.219 174.900 -0.113 0.000 1.140 105 G CA 2.047 46.952 45.100 -0.325 0.000 0.760 105 G HN 0.859 nan 8.290 nan 0.000 0.583 106 Y N 0.539 120.743 120.300 -0.160 0.000 2.163 106 Y HA 0.007 4.608 4.550 0.086 0.000 0.288 106 Y C 3.205 178.981 175.900 -0.206 0.000 1.112 106 Y CA 1.839 59.852 58.100 -0.144 0.000 1.104 106 Y CB -0.094 38.304 38.460 -0.103 0.000 1.016 106 Y HN 0.110 nan 8.280 nan 0.000 0.497 107 Q N -0.079 119.723 119.800 0.002 0.000 2.181 107 Q HA -0.154 4.237 4.340 0.085 0.000 0.205 107 Q C 2.382 177.853 176.000 -0.880 0.000 0.980 107 Q CA 1.731 57.338 55.803 -0.327 0.000 0.862 107 Q CB -0.657 27.932 28.738 -0.249 0.000 0.905 107 Q HN 0.477 nan 8.270 nan 0.000 0.429 108 V N 0.767 120.221 119.914 -0.766 0.000 2.343 108 V HA -0.248 3.923 4.120 0.085 0.000 0.247 108 V C 2.251 178.037 176.094 -0.513 0.000 1.051 108 V CA 1.469 63.256 62.300 -0.855 0.000 1.036 108 V CB -0.488 31.085 31.823 -0.417 0.000 0.654 108 V HN 0.322 nan 8.190 nan 0.000 0.451 109 M N -0.826 118.565 119.600 -0.348 0.000 2.349 109 M HA 0.007 4.538 4.480 0.085 0.000 0.266 109 M C 2.344 178.482 176.300 -0.270 0.000 1.076 109 M CA 1.136 56.293 55.300 -0.237 0.000 1.126 109 M CB -1.069 31.418 32.600 -0.189 0.000 1.392 109 M HN 0.376 nan 8.290 nan 0.000 0.440 110 S N 0.503 115.978 115.700 -0.374 0.000 2.377 110 S HA 0.116 4.637 4.470 0.085 0.000 0.223 110 S C 1.749 176.220 174.600 -0.215 0.000 1.030 110 S CA 0.766 58.776 58.200 -0.318 0.000 0.970 110 S CB 0.188 63.164 63.200 -0.375 0.000 0.830 110 S HN 0.465 nan 8.310 nan 0.000 0.473 111 L N 0.262 121.309 121.223 -0.293 0.000 2.638 111 L HA 0.326 4.717 4.340 0.085 0.000 0.232 111 L C 0.505 177.358 176.870 -0.028 0.000 1.099 111 L CA -0.169 54.586 54.840 -0.141 0.000 0.883 111 L CB -0.055 41.932 42.059 -0.120 0.000 1.136 111 L HN 0.023 nan 8.230 nan 0.000 0.492 112 S N 0.052 115.709 115.700 -0.072 0.000 2.576 112 S HA 0.114 4.635 4.470 0.085 0.000 0.276 112 S C 1.220 175.887 174.600 0.112 0.000 1.339 112 S CA -0.335 57.943 58.200 0.130 0.000 1.039 112 S CB 1.863 65.156 63.200 0.154 0.000 0.902 112 S HN 0.068 nan 8.310 nan 0.000 0.516 113 S N 0.804 116.601 115.700 0.161 0.000 2.496 113 S HA 0.222 4.743 4.470 0.085 0.000 0.224 113 S C 0.029 174.687 174.600 0.097 0.000 0.996 113 S CA 0.318 58.584 58.200 0.110 0.000 0.927 113 S CB -0.174 63.092 63.200 0.108 0.000 0.774 113 S HN 0.471 nan 8.310 nan 0.000 0.524 114 L N 1.739 123.041 121.223 0.131 0.000 2.641 114 L HA 0.367 4.758 4.340 0.085 0.000 0.261 114 L C -1.030 175.930 176.870 0.150 0.000 0.926 114 L CA 0.023 54.929 54.840 0.109 0.000 0.917 114 L CB 1.468 43.577 42.059 0.084 0.000 1.361 114 L HN 0.158 nan 8.230 nan 0.000 0.417 115 T N 0.070 114.695 114.554 0.118 0.000 2.906 115 T HA 0.903 5.304 4.350 0.085 0.000 0.295 115 T C -0.472 174.296 174.700 0.113 0.000 1.061 115 T CA -0.488 61.701 62.100 0.147 0.000 1.000 115 T CB 2.154 71.100 68.868 0.129 0.000 1.103 115 T HN 0.825 nan 8.240 nan 0.000 0.486 116 K N 1.958 122.436 120.400 0.131 0.000 2.559 116 K HA 0.570 4.941 4.320 0.085 0.000 0.249 116 K C -0.286 176.401 176.600 0.144 0.000 0.958 116 K CA -0.826 55.528 56.287 0.113 0.000 0.901 116 K CB 0.816 33.371 32.500 0.092 0.000 1.124 116 K HN 0.823 nan 8.250 nan 0.000 0.437 117 Q N 0.911 120.796 119.800 0.141 0.000 2.259 117 Q HA 0.650 5.041 4.340 0.085 0.000 0.249 117 Q C 0.188 176.296 176.000 0.179 0.000 0.914 117 Q CA -0.479 55.438 55.803 0.190 0.000 0.904 117 Q CB 1.659 30.501 28.738 0.173 0.000 1.213 117 Q HN 0.887 nan 8.270 nan 0.000 0.428 118 S N -0.256 115.589 115.700 0.243 0.000 2.656 118 S HA 0.190 4.711 4.470 0.085 0.000 0.273 118 S C 0.328 175.132 174.600 0.339 0.000 1.168 118 S CA -0.784 57.545 58.200 0.215 0.000 0.817 118 S CB 1.267 64.560 63.200 0.155 0.000 1.146 118 S HN 0.650 nan 8.310 nan 0.000 0.475 119 E N 0.633 120.998 120.200 0.276 0.000 2.204 119 E HA -0.120 4.281 4.350 0.085 0.000 0.195 119 E C 1.550 178.435 176.600 0.474 0.000 0.990 119 E CA 1.972 58.597 56.400 0.374 0.000 0.821 119 E CB -0.151 29.681 29.700 0.221 0.000 0.750 119 E HN 0.681 nan 8.360 nan 0.000 0.477 120 E N -0.590 119.769 120.200 0.264 0.000 2.158 120 E HA 0.113 4.514 4.350 0.085 0.000 0.191 120 E C 0.710 177.295 176.600 -0.026 0.000 0.982 120 E CA 1.102 57.573 56.400 0.118 0.000 0.823 120 E CB 0.153 29.893 29.700 0.067 0.000 0.766 120 E HN 0.255 nan 8.360 nan 0.000 0.468 121 G N -1.813 107.024 108.800 0.061 0.000 2.368 121 G HA2 0.216 4.227 3.960 0.085 0.000 0.269 121 G HA3 0.216 4.227 3.960 0.085 0.000 0.269 121 G C -1.592 173.396 174.900 0.146 0.000 1.291 121 G CA -0.377 44.656 45.100 -0.113 0.000 0.903 121 G HN 0.139 nan 8.290 nan 0.000 0.483 122 V N 1.185 121.186 119.914 0.146 0.000 2.487 122 V HA 0.719 4.890 4.120 0.085 0.000 0.298 122 V C 0.527 176.786 176.094 0.275 0.000 1.028 122 V CA 0.046 62.497 62.300 0.252 0.000 0.860 122 V CB 1.195 33.207 31.823 0.316 0.000 0.991 122 V HN 1.347 nan 8.190 nan 0.000 0.427 123 T N 2.255 116.954 114.554 0.242 0.000 2.902 123 T HA 0.886 5.287 4.350 0.085 0.000 0.283 123 T C -0.794 174.105 174.700 0.330 0.000 1.009 123 T CA -0.480 61.759 62.100 0.231 0.000 1.051 123 T CB 1.559 70.476 68.868 0.082 0.000 0.999 123 T HN 0.846 nan 8.240 nan 0.000 0.474 124 F N -2.237 117.785 119.950 0.120 0.000 2.668 124 F HA 0.874 5.452 4.527 0.085 0.000 0.309 124 F C -0.807 175.077 175.800 0.142 0.000 1.117 124 F CA -1.411 56.672 58.000 0.139 0.000 0.951 124 F CB 0.613 39.732 39.000 0.197 0.000 1.323 124 F HN 0.877 nan 8.300 nan 0.000 0.451 125 K N 0.881 121.428 120.400 0.245 0.000 2.259 125 K HA 0.857 5.228 4.320 0.085 0.000 0.249 125 K C -0.992 175.803 176.600 0.325 0.000 0.942 125 K CA -0.569 55.803 56.287 0.141 0.000 0.816 125 K CB 1.601 34.139 32.500 0.063 0.000 1.155 125 K HN 0.988 nan 8.250 nan 0.000 0.428 133 H N 3.229 121.944 119.070 -0.593 0.000 2.690 133 H HA 0.502 5.109 4.556 0.086 0.000 0.368 133 H C -0.949 174.135 175.328 -0.406 0.000 1.150 133 H CA -0.917 54.745 56.048 -0.643 0.000 1.174 133 H CB 2.149 31.204 29.762 -1.179 0.000 1.684 133 H HN 0.532 nan 8.280 nan 0.000 0.538 134 M N 2.578 122.162 119.600 -0.027 0.000 2.364 134 M HA 0.392 4.923 4.480 0.085 0.000 0.334 134 M C -2.016 174.352 176.300 0.113 0.000 1.107 134 M CA -0.750 54.590 55.300 0.068 0.000 0.988 134 M CB 1.149 33.749 32.600 0.001 0.000 1.673 134 M HN 0.301 nan 8.290 nan 0.000 0.441 135 L N 4.479 125.772 121.223 0.117 0.000 2.349 135 L HA 0.811 5.202 4.340 0.085 0.000 0.278 135 L C -0.943 175.619 176.870 -0.512 0.000 0.996 135 L CA 0.220 54.986 54.840 -0.124 0.000 0.825 135 L CB 1.503 43.579 42.059 0.027 0.000 1.243 135 L HN 1.016 nan 8.230 nan 0.000 0.412 136 S N 3.946 119.216 115.700 -0.717 0.000 2.704 136 S HA 0.733 5.254 4.470 0.085 0.000 0.296 136 S C -2.407 171.582 174.600 -1.018 0.000 1.138 136 S CA -1.307 56.373 58.200 -0.867 0.000 0.875 136 S CB 1.784 64.726 63.200 -0.430 0.000 1.151 136 S HN 0.363 nan 8.310 nan 0.000 0.500 137 P HA -0.104 nan 4.420 nan 0.000 0.215 137 P C 0.952 178.141 177.300 -0.185 0.000 1.157 137 P CA 1.528 64.451 63.100 -0.295 0.000 0.874 137 P CB -0.020 31.612 31.700 -0.113 0.000 0.790 138 E N -1.060 119.036 120.200 -0.174 0.000 2.051 138 E HA -0.193 4.208 4.350 0.085 0.000 0.192 138 E C 2.169 178.712 176.600 -0.096 0.000 0.991 138 E CA 1.097 57.442 56.400 -0.091 0.000 0.799 138 E CB -0.565 29.088 29.700 -0.079 0.000 0.748 138 E HN 0.004 nan 8.360 nan 0.000 0.449 139 R N 0.495 120.902 120.500 -0.155 0.000 2.075 139 R HA -0.039 4.352 4.340 0.085 0.000 0.232 139 R C 2.300 178.536 176.300 -0.107 0.000 1.126 139 R CA 1.773 57.800 56.100 -0.122 0.000 0.963 139 R CB -0.934 29.280 30.300 -0.143 0.000 0.858 139 R HN 0.164 nan 8.270 nan 0.000 0.435 140 S N -0.194 115.389 115.700 -0.195 0.000 2.359 140 S HA -0.076 4.445 4.470 0.085 0.000 0.224 140 S C 1.893 176.509 174.600 0.027 0.000 1.035 140 S CA 1.382 59.529 58.200 -0.089 0.000 1.018 140 S CB -0.258 62.888 63.200 -0.089 0.000 0.876 140 S HN 0.337 nan 8.310 nan 0.000 0.448 141 I N 1.861 122.454 120.570 0.039 0.000 2.315 141 I HA -0.090 4.131 4.170 0.085 0.000 0.248 141 I C 2.610 178.792 176.117 0.108 0.000 1.117 141 I CA 1.442 62.812 61.300 0.115 0.000 1.404 141 I CB -1.549 36.539 38.000 0.147 0.000 1.071 141 I HN 0.568 nan 8.210 nan 0.000 0.419 142 E N 1.400 121.635 120.200 0.058 0.000 2.051 142 E HA -0.211 4.190 4.350 0.085 0.000 0.192 142 E C 2.408 179.065 176.600 0.095 0.000 0.991 142 E CA 1.218 57.665 56.400 0.078 0.000 0.799 142 E CB -0.004 29.713 29.700 0.028 0.000 0.748 142 E HN 0.425 nan 8.360 nan 0.000 0.449 143 I N 0.925 121.523 120.570 0.047 0.000 2.208 143 I HA -0.320 3.901 4.170 0.085 0.000 0.245 143 I C 2.611 178.753 176.117 0.042 0.000 1.097 143 I CA 1.335 62.652 61.300 0.029 0.000 1.363 143 I CB -0.294 37.715 38.000 0.015 0.000 1.051 143 I HN 0.219 nan 8.210 nan 0.000 0.413 144 Q N -0.532 119.316 119.800 0.080 0.000 2.170 144 Q HA -0.272 4.119 4.340 0.085 0.000 0.203 144 Q C 2.129 178.189 176.000 0.101 0.000 0.976 144 Q CA 1.666 57.524 55.803 0.091 0.000 0.858 144 Q CB -0.284 28.529 28.738 0.124 0.000 0.907 144 Q HN 0.565 nan 8.270 nan 0.000 0.433 145 H N 0.846 119.940 119.070 0.039 0.000 2.321 145 H HA -0.079 4.529 4.556 0.086 0.000 0.300 145 H C 1.792 177.125 175.328 0.009 0.000 1.087 145 H CA 1.539 57.597 56.048 0.017 0.000 1.319 145 H CB -0.239 29.515 29.762 -0.012 0.000 1.379 145 H HN 0.115 nan 8.280 nan 0.000 0.501 146 L N -0.178 120.925 121.223 -0.200 0.000 2.042 146 L HA -0.180 4.211 4.340 0.085 0.000 0.210 146 L C 2.496 179.260 176.870 -0.176 0.000 1.076 146 L CA 1.139 55.847 54.840 -0.220 0.000 0.749 146 L CB -0.386 41.624 42.059 -0.082 0.000 0.893 146 L HN 0.329 nan 8.230 nan 0.000 0.432 147 L N -0.452 120.711 121.223 -0.101 0.000 2.275 147 L HA -0.028 4.363 4.340 0.085 0.000 0.215 147 L C 1.433 178.288 176.870 -0.025 0.000 1.119 147 L CA 0.740 55.542 54.840 -0.064 0.000 0.790 147 L CB -0.746 41.293 42.059 -0.033 0.000 0.919 147 L HN 0.549 nan 8.230 nan 0.000 0.443 148 G N 0.496 109.272 108.800 -0.040 0.000 2.182 148 G HA2 -0.285 3.726 3.960 0.085 0.000 0.248 148 G HA3 -0.285 3.726 3.960 0.085 0.000 0.248 148 G C 0.338 175.341 174.900 0.173 0.000 1.042 148 G CA 0.408 45.536 45.100 0.046 0.000 0.775 148 G HN 0.348 nan 8.290 nan 0.000 0.501 149 S N -0.586 115.186 115.700 0.120 0.000 2.558 149 S HA 0.244 4.764 4.470 0.085 0.000 0.288 149 S C 1.426 176.133 174.600 0.179 0.000 1.318 149 S CA 0.747 59.027 58.200 0.134 0.000 1.056 149 S CB 0.449 63.703 63.200 0.089 0.000 0.853 149 S HN 0.313 nan 8.310 nan 0.000 0.505 150 D N 2.956 123.465 120.400 0.182 0.000 2.216 150 D HA 0.132 4.823 4.640 0.085 0.000 0.208 150 D C 0.205 176.570 176.300 0.108 0.000 0.960 150 D CA 0.985 55.082 54.000 0.162 0.000 0.861 150 D CB 0.211 41.115 40.800 0.174 0.000 0.985 150 D HN 0.507 nan 8.370 nan 0.000 0.493 151 I N 2.051 122.624 120.570 0.005 0.000 2.411 151 I HA 0.153 4.374 4.170 0.085 0.000 0.284 151 I C -0.587 175.454 176.117 -0.126 0.000 1.012 151 I CA -0.592 60.617 61.300 -0.150 0.000 1.119 151 I CB 2.508 40.244 38.000 -0.441 0.000 1.261 151 I HN -0.355 nan 8.210 nan 0.000 0.448 152 V N 6.724 126.615 119.914 -0.039 0.000 2.465 152 V HA 0.379 4.550 4.120 0.085 0.000 0.279 152 V C 0.414 176.494 176.094 -0.024 0.000 1.045 152 V CA -0.496 61.825 62.300 0.036 0.000 0.938 152 V CB 1.486 33.433 31.823 0.206 0.000 0.986 152 V HN 0.569 nan 8.190 nan 0.000 0.467 153 M N 3.614 123.223 119.600 0.015 0.000 2.264 153 M HA 0.502 5.033 4.480 0.085 0.000 0.352 153 M C 0.390 176.728 176.300 0.064 0.000 1.173 153 M CA -0.507 54.809 55.300 0.028 0.000 1.075 153 M CB 1.165 33.791 32.600 0.042 0.000 1.621 153 M HN 0.732 nan 8.290 nan 0.000 0.457 154 A N 2.962 125.793 122.820 0.018 0.000 2.520 154 A HA 0.125 4.496 4.320 0.085 0.000 0.235 154 A C -0.431 177.242 177.584 0.148 0.000 1.065 154 A CA -0.066 52.016 52.037 0.075 0.000 0.764 154 A CB -0.177 18.793 19.000 -0.049 0.000 1.002 154 A HN 0.736 nan 8.150 nan 0.000 0.502 155 F N 3.144 123.143 119.950 0.082 0.000 2.444 155 F HA 0.362 4.939 4.527 0.084 0.000 0.360 155 F C 0.357 176.315 175.800 0.263 0.000 1.106 155 F CA -0.144 57.913 58.000 0.096 0.000 1.170 155 F CB 0.413 39.398 39.000 -0.025 0.000 1.113 155 F HN 0.759 nan 8.300 nan 0.000 0.521 156 D N 3.915 124.146 120.400 -0.282 0.000 2.553 156 D HA 0.255 4.946 4.640 0.085 0.000 0.249 156 D C -1.465 174.732 176.300 -0.172 0.000 1.062 156 D CA -0.782 53.174 54.000 -0.073 0.000 1.085 156 D CB 1.385 42.144 40.800 -0.069 0.000 1.350 156 D HN 0.581 nan 8.370 nan 0.000 0.575 157 E N -0.516 119.631 120.200 -0.089 0.000 2.155 157 E HA 0.368 4.769 4.350 0.085 0.000 0.264 157 E C -1.324 175.230 176.600 -0.078 0.000 0.886 157 E CA -0.859 55.484 56.400 -0.094 0.000 0.752 157 E CB 1.283 30.880 29.700 -0.171 0.000 1.133 157 E HN 0.501 nan 8.360 nan 0.000 0.414 158 C N 5.335 124.604 119.300 -0.052 0.000 2.322 158 C HA 0.328 4.839 4.460 0.085 0.000 0.343 158 C C 0.319 175.292 174.990 -0.029 0.000 1.190 158 C CA -0.243 58.770 59.018 -0.008 0.000 1.704 158 C CB -1.197 26.599 27.740 0.093 0.000 2.293 158 C HN 0.711 nan 8.230 nan 0.000 0.523 159 T N 9.453 123.999 114.554 -0.013 0.000 2.902 159 T HA 0.198 4.599 4.350 0.085 0.000 0.301 159 T C -2.139 172.574 174.700 0.020 0.000 1.012 159 T CA -0.078 62.021 62.100 -0.002 0.000 1.151 159 T CB 0.428 69.308 68.868 0.020 0.000 0.946 159 T HN 0.609 nan 8.240 nan 0.000 0.542 160 P HA 0.181 nan 4.420 nan 0.000 0.269 160 P C -1.217 176.135 177.300 0.088 0.000 1.215 160 P CA -0.405 62.711 63.100 0.027 0.000 0.780 160 P CB 0.328 32.023 31.700 -0.008 0.000 0.898 161 Y N 2.653 122.940 120.300 -0.022 0.000 2.364 161 Y HA 0.504 5.105 4.550 0.085 0.000 0.340 161 Y C -2.243 173.649 175.900 -0.013 0.000 0.975 161 Y CA -2.462 55.626 58.100 -0.021 0.000 1.089 161 Y CB 0.726 39.169 38.460 -0.029 0.000 1.192 161 Y HN 0.353 nan 8.280 nan 0.000 0.454 162 P HA 0.587 nan 4.420 nan 0.000 0.274 162 P C -1.686 175.478 177.300 -0.225 0.000 1.256 162 P CA -0.532 62.076 63.100 -0.821 0.000 0.795 162 P CB 1.044 32.317 31.700 -0.710 0.000 1.038 163 A N -0.013 122.765 122.820 -0.071 0.000 2.455 163 A HA 0.609 4.980 4.320 0.085 0.000 0.300 163 A C -0.016 177.674 177.584 0.176 0.000 1.040 163 A CA -0.526 51.548 52.037 0.062 0.000 0.697 163 A CB 0.830 19.896 19.000 0.110 0.000 1.265 163 A HN 0.641 nan 8.150 nan 0.000 0.407 164 T N 0.506 115.118 114.554 0.096 0.000 2.898 164 T HA 0.376 4.777 4.350 0.085 0.000 0.301 164 T C -1.774 172.949 174.700 0.039 0.000 1.049 164 T CA -0.874 61.267 62.100 0.070 0.000 1.095 164 T CB 0.540 69.406 68.868 -0.002 0.000 0.976 164 T HN 0.262 nan 8.240 nan 0.000 0.539 165 P HA -0.161 nan 4.420 nan 0.000 0.217 165 P C 1.954 179.146 177.300 -0.180 0.000 1.151 165 P CA 1.285 64.109 63.100 -0.460 0.000 0.849 165 P CB -0.087 31.232 31.700 -0.636 0.000 0.787 166 S N -0.923 114.706 115.700 -0.119 0.000 2.348 166 S HA -0.190 4.331 4.470 0.085 0.000 0.221 166 S C 2.015 176.591 174.600 -0.040 0.000 1.033 166 S CA 1.265 59.422 58.200 -0.073 0.000 1.010 166 S CB -0.489 62.676 63.200 -0.058 0.000 0.891 166 S HN 0.009 nan 8.310 nan 0.000 0.442 167 R N 0.423 120.912 120.500 -0.018 0.000 2.090 167 R HA 0.078 4.469 4.340 0.085 0.000 0.228 167 R C 2.667 178.975 176.300 0.014 0.000 1.110 167 R CA 1.099 57.197 56.100 -0.005 0.000 0.973 167 R CB -0.573 29.730 30.300 0.004 0.000 0.869 167 R HN 0.515 nan 8.270 nan 0.000 0.440 168 A N 1.337 124.194 122.820 0.062 0.000 1.902 168 A HA -0.123 4.248 4.320 0.085 0.000 0.217 168 A C 2.363 179.982 177.584 0.058 0.000 1.181 168 A CA 1.724 53.828 52.037 0.112 0.000 0.623 168 A CB -0.593 18.590 19.000 0.306 0.000 0.818 168 A HN 0.388 nan 8.150 nan 0.000 0.443 169 A N -0.558 122.274 122.820 0.020 0.000 1.877 169 A HA -0.075 4.296 4.320 0.085 0.000 0.216 169 A C 2.452 180.017 177.584 -0.032 0.000 1.186 169 A CA 2.091 54.122 52.037 -0.009 0.000 0.620 169 A CB -0.961 18.016 19.000 -0.038 0.000 0.822 169 A HN 0.453 nan 8.150 nan 0.000 0.443 170 S N -0.385 115.291 115.700 -0.040 0.000 2.370 170 S HA -0.171 4.350 4.470 0.085 0.000 0.226 170 S C 2.346 176.889 174.600 -0.095 0.000 1.033 170 S CA 1.603 59.767 58.200 -0.060 0.000 1.011 170 S CB -0.401 62.768 63.200 -0.051 0.000 0.852 170 S HN 0.716 nan 8.310 nan 0.000 0.457 171 S N 1.048 116.698 115.700 -0.084 0.000 2.368 171 S HA -0.056 4.465 4.470 0.085 0.000 0.224 171 S C 1.973 176.484 174.600 -0.150 0.000 1.029 171 S CA 1.138 59.262 58.200 -0.127 0.000 0.988 171 S CB -0.371 62.782 63.200 -0.078 0.000 0.838 171 S HN 0.420 nan 8.310 nan 0.000 0.462 172 M N 1.316 120.867 119.600 -0.081 0.000 2.086 172 M HA -0.090 4.441 4.480 0.085 0.000 0.261 172 M C 1.799 178.043 176.300 -0.093 0.000 1.067 172 M CA 1.905 57.165 55.300 -0.066 0.000 1.116 172 M CB -1.118 31.475 32.600 -0.011 0.000 1.348 172 M HN 0.393 nan 8.290 nan 0.000 0.407 173 E N -0.229 119.917 120.200 -0.089 0.000 2.085 173 E HA -0.254 4.147 4.350 0.085 0.000 0.194 173 E C 2.123 178.632 176.600 -0.152 0.000 0.994 173 E CA 1.735 58.083 56.400 -0.087 0.000 0.801 173 E CB -0.306 29.354 29.700 -0.067 0.000 0.743 173 E HN 0.522 nan 8.360 nan 0.000 0.453 174 R N 0.585 120.929 120.500 -0.261 0.000 2.081 174 R HA -0.124 4.267 4.340 0.085 0.000 0.235 174 R C 2.279 178.194 176.300 -0.643 0.000 1.131 174 R CA 1.765 57.563 56.100 -0.503 0.000 0.960 174 R CB -0.165 29.735 30.300 -0.665 0.000 0.856 174 R HN -0.018 nan 8.270 nan 0.000 0.436 175 S N 0.270 115.702 115.700 -0.447 0.000 2.383 175 S HA -0.112 4.409 4.470 0.085 0.000 0.229 175 S C 1.821 176.401 174.600 -0.032 0.000 1.030 175 S CA 1.391 59.451 58.200 -0.233 0.000 1.002 175 S CB -0.062 63.053 63.200 -0.141 0.000 0.829 175 S HN 0.312 nan 8.310 nan 0.000 0.467 176 M N 0.950 120.525 119.600 -0.041 0.000 2.200 176 M HA 0.060 4.591 4.480 0.085 0.000 0.265 176 M C 2.017 178.378 176.300 0.102 0.000 1.066 176 M CA 1.175 56.506 55.300 0.050 0.000 1.127 176 M CB -1.166 31.456 32.600 0.038 0.000 1.379 176 M HN 0.248 nan 8.290 nan 0.000 0.420 177 R N -0.875 119.659 120.500 0.056 0.000 2.081 177 R HA -0.186 4.204 4.340 0.085 0.000 0.235 177 R C 2.079 178.571 176.300 0.321 0.000 1.131 177 R CA 1.424 57.608 56.100 0.139 0.000 0.960 177 R CB -0.286 30.068 30.300 0.089 0.000 0.856 177 R HN 0.385 nan 8.270 nan 0.000 0.436 178 W N 0.422 121.788 121.300 0.111 0.000 2.425 178 W HA 0.064 4.774 4.660 0.085 0.000 0.277 178 W C 2.335 178.952 176.519 0.163 0.000 1.231 178 W CA 0.390 57.827 57.345 0.153 0.000 1.248 178 W CB -0.847 28.724 29.460 0.185 0.000 1.117 178 W HN 0.179 nan 8.180 nan 0.000 0.568 179 A N 0.456 123.495 122.820 0.365 0.000 1.902 179 A HA -0.220 4.151 4.320 0.085 0.000 0.217 179 A C 2.050 179.858 177.584 0.374 0.000 1.181 179 A CA 2.280 54.513 52.037 0.327 0.000 0.623 179 A CB -0.638 18.516 19.000 0.256 0.000 0.818 179 A HN 0.123 nan 8.150 nan 0.000 0.443 180 K N 0.151 120.721 120.400 0.284 0.000 2.057 180 K HA -0.065 4.306 4.320 0.085 0.000 0.206 180 K C 2.049 178.755 176.600 0.176 0.000 1.050 180 K CA 1.643 58.049 56.287 0.199 0.000 0.935 180 K CB -0.350 32.239 32.500 0.149 0.000 0.715 180 K HN 0.429 nan 8.250 nan 0.000 0.439 181 R N -0.104 120.519 120.500 0.205 0.000 2.096 181 R HA -0.028 4.363 4.340 0.085 0.000 0.235 181 R C 2.361 178.755 176.300 0.157 0.000 1.127 181 R CA 1.574 57.771 56.100 0.162 0.000 0.968 181 R CB -0.248 30.153 30.300 0.168 0.000 0.861 181 R HN 0.166 nan 8.270 nan 0.000 0.440 182 S N 0.436 116.263 115.700 0.210 0.000 2.356 182 S HA -0.166 4.355 4.470 0.085 0.000 0.223 182 S C 1.784 176.519 174.600 0.224 0.000 1.032 182 S CA 1.377 59.707 58.200 0.218 0.000 1.005 182 S CB -0.206 63.150 63.200 0.259 0.000 0.867 182 S HN 0.231 nan 8.310 nan 0.000 0.449 183 R N 1.872 122.501 120.500 0.214 0.000 2.094 183 R HA -0.130 4.261 4.340 0.085 0.000 0.239 183 R C 1.442 177.818 176.300 0.127 0.000 1.137 183 R CA 2.086 58.246 56.100 0.101 0.000 0.943 183 R CB -0.728 29.527 30.300 -0.075 0.000 0.850 183 R HN 0.228 nan 8.270 nan 0.000 0.433 184 D N -0.234 120.227 120.400 0.102 0.000 2.149 184 D HA -0.034 4.657 4.640 0.085 0.000 0.201 184 D C 1.690 178.043 176.300 0.089 0.000 0.972 184 D CA 1.513 55.560 54.000 0.079 0.000 0.835 184 D CB -0.329 40.507 40.800 0.060 0.000 0.966 184 D HN 0.417 nan 8.370 nan 0.000 0.476 185 A N 0.303 123.187 122.820 0.108 0.000 1.898 185 A HA -0.139 4.232 4.320 0.085 0.000 0.216 185 A C 2.076 179.721 177.584 0.102 0.000 1.181 185 A CA 0.809 52.893 52.037 0.080 0.000 0.620 185 A CB -0.946 18.096 19.000 0.070 0.000 0.819 185 A HN 0.246 nan 8.150 nan 0.000 0.442 186 F N 1.225 121.182 119.950 0.011 0.000 2.102 186 F HA -0.186 4.391 4.527 0.084 0.000 0.298 186 F C 1.641 177.428 175.800 -0.022 0.000 1.105 186 F CA 2.136 60.138 58.000 0.003 0.000 1.239 186 F CB -0.108 38.916 39.000 0.040 0.000 0.991 186 F HN 0.219 nan 8.300 nan 0.000 0.474 187 D N -0.507 120.007 120.400 0.190 0.000 2.264 187 D HA -0.113 4.578 4.640 0.085 0.000 0.208 187 D C 2.346 178.622 176.300 -0.040 0.000 0.966 187 D CA 1.053 55.097 54.000 0.074 0.000 0.864 187 D CB -0.179 40.682 40.800 0.102 0.000 0.933 187 D HN 0.237 nan 8.370 nan 0.000 0.499 188 S N -0.266 115.407 115.700 -0.044 0.000 2.481 188 S HA -0.051 4.470 4.470 0.085 0.000 0.231 188 S C 1.172 175.704 174.600 -0.113 0.000 0.996 188 S CA 0.070 58.233 58.200 -0.060 0.000 0.942 188 S CB 0.307 63.485 63.200 -0.038 0.000 0.768 188 S HN 0.130 nan 8.310 nan 0.000 0.520 189 R N 1.256 121.642 120.500 -0.190 0.000 2.332 189 R HA 0.398 4.789 4.340 0.085 0.000 0.306 189 R C 1.128 177.261 176.300 -0.279 0.000 1.117 189 R CA 0.039 55.977 56.100 -0.271 0.000 1.108 189 R CB 0.041 30.102 30.300 -0.399 0.000 1.126 189 R HN 0.102 nan 8.270 nan 0.000 0.548 190 K N 2.901 123.192 120.400 -0.181 0.000 2.044 190 K HA -0.257 4.114 4.320 0.085 0.000 0.210 190 K C 1.565 178.078 176.600 -0.146 0.000 1.049 190 K CA 2.100 58.304 56.287 -0.138 0.000 0.927 190 K CB -0.773 31.677 32.500 -0.082 0.000 0.713 190 K HN 0.823 nan 8.250 nan 0.000 0.443 191 E N -0.189 119.930 120.200 -0.134 0.000 2.097 191 E HA -0.312 4.089 4.350 0.085 0.000 0.196 191 E C 2.443 178.987 176.600 -0.093 0.000 1.000 191 E CA 1.803 58.161 56.400 -0.070 0.000 0.804 191 E CB -0.046 29.655 29.700 0.002 0.000 0.740 191 E HN 0.744 nan 8.360 nan 0.000 0.454 192 Q N -0.242 119.416 119.800 -0.235 0.000 2.046 192 Q HA -0.130 4.261 4.340 0.085 0.000 0.200 192 Q C 2.091 177.786 176.000 -0.508 0.000 0.975 192 Q CA 1.464 57.072 55.803 -0.324 0.000 0.836 192 Q CB -0.202 28.213 28.738 -0.538 0.000 0.896 192 Q HN 0.337 nan 8.270 nan 0.000 0.428 193 A N 0.491 122.954 122.820 -0.595 0.000 1.978 193 A HA -0.216 4.155 4.320 0.085 0.000 0.220 193 A C 1.648 179.190 177.584 -0.071 0.000 1.170 193 A CA 1.732 53.516 52.037 -0.423 0.000 0.636 193 A CB -0.380 18.488 19.000 -0.220 0.000 0.810 193 A HN 0.511 nan 8.150 nan 0.000 0.448 194 E N -1.017 119.141 120.200 -0.071 0.000 2.385 194 E HA 0.020 4.421 4.350 0.085 0.000 0.194 194 E C 0.962 177.589 176.600 0.046 0.000 1.013 194 E CA 0.386 56.791 56.400 0.008 0.000 0.866 194 E CB 0.132 29.828 29.700 -0.007 0.000 0.832 194 E HN 0.571 nan 8.360 nan 0.000 0.500 195 N N -0.610 118.115 118.700 0.043 0.000 2.239 195 N HA 0.151 4.942 4.740 0.085 0.000 0.208 195 N C -0.181 175.406 175.510 0.128 0.000 1.200 195 N CA 0.139 53.234 53.050 0.074 0.000 0.895 195 N CB 1.407 39.923 38.487 0.048 0.000 1.085 195 N HN -0.046 nan 8.380 nan 0.000 0.500 196 A N 0.466 123.391 122.820 0.175 0.000 2.344 196 A HA 0.881 5.252 4.320 0.085 0.000 0.307 196 A C -0.778 177.046 177.584 0.401 0.000 1.151 196 A CA -0.467 51.736 52.037 0.277 0.000 0.842 196 A CB 1.393 20.582 19.000 0.315 0.000 1.350 196 A HN 0.085 nan 8.150 nan 0.000 0.459 197 A N -0.230 122.758 122.820 0.279 0.000 2.354 197 A HA 0.768 5.139 4.320 0.085 0.000 0.321 197 A C -1.047 176.456 177.584 -0.137 0.000 1.125 197 A CA -0.520 51.545 52.037 0.047 0.000 0.799 197 A CB 1.099 20.006 19.000 -0.156 0.000 1.293 197 A HN 0.949 nan 8.150 nan 0.000 0.452 198 L N 1.407 122.404 121.223 -0.377 0.000 2.381 198 L HA 0.591 4.982 4.340 0.085 0.000 0.274 198 L C -1.803 175.099 176.870 0.054 0.000 0.988 198 L CA -0.452 54.146 54.840 -0.402 0.000 0.824 198 L CB 1.362 42.870 42.059 -0.918 0.000 1.263 198 L HN 0.677 nan 8.230 nan 0.000 0.410 199 F N 1.930 121.711 119.950 -0.282 0.000 2.436 199 F HA 0.586 5.165 4.527 0.087 0.000 0.340 199 F C 0.941 176.363 175.800 -0.631 0.000 1.113 199 F CA -0.972 56.807 58.000 -0.368 0.000 1.022 199 F CB 1.952 40.826 39.000 -0.210 0.000 1.128 199 F HN 0.381 nan 8.300 nan 0.000 0.466 200 G N 2.978 111.134 108.800 -1.073 0.000 2.504 200 G HA2 0.633 4.644 3.960 0.085 0.000 0.288 200 G HA3 0.633 4.644 3.960 0.085 0.000 0.288 200 G C -0.970 173.623 174.900 -0.513 0.000 1.182 200 G CA -0.559 43.729 45.100 -1.354 0.000 0.894 200 G HN 0.538 nan 8.290 nan 0.000 0.521 201 I N 0.377 120.751 120.570 -0.327 0.000 2.468 201 I HA 0.212 4.433 4.170 0.085 0.000 0.285 201 I C 0.016 176.071 176.117 -0.103 0.000 1.039 201 I CA -0.496 60.704 61.300 -0.167 0.000 1.074 201 I CB 2.064 39.982 38.000 -0.135 0.000 1.228 201 I HN 0.423 nan 8.210 nan 0.000 0.436 202 Q N 5.884 125.644 119.800 -0.066 0.000 2.304 202 Q HA 0.240 4.631 4.340 0.085 0.000 0.260 202 Q C -0.821 175.155 176.000 -0.040 0.000 0.965 202 Q CA -0.191 55.592 55.803 -0.033 0.000 0.898 202 Q CB 1.103 29.829 28.738 -0.019 0.000 1.196 202 Q HN 0.514 nan 8.270 nan 0.000 0.402 203 Q N 1.299 121.086 119.800 -0.022 0.000 2.990 203 Q HA 0.557 4.948 4.340 0.085 0.000 0.255 203 Q C 0.190 176.204 176.000 0.023 0.000 1.040 203 Q CA 0.044 55.840 55.803 -0.011 0.000 0.897 203 Q CB 1.480 30.201 28.738 -0.028 0.000 1.429 203 Q HN 0.956 nan 8.270 nan 0.000 0.497 204 G N -0.396 108.431 108.800 0.046 0.000 2.183 204 G HA2 -0.193 3.818 3.960 0.085 0.000 0.168 204 G HA3 -0.193 3.818 3.960 0.085 0.000 0.168 204 G C 0.361 175.337 174.900 0.127 0.000 1.008 204 G CA 0.875 46.037 45.100 0.104 0.000 0.677 204 G HN 0.751 nan 8.290 nan 0.000 0.498 205 S N -2.371 113.364 115.700 0.058 0.000 3.762 205 S HA -0.339 4.182 4.470 0.085 0.000 0.627 205 S C 1.750 176.270 174.600 -0.133 0.000 2.389 205 S CA 3.149 61.335 58.200 -0.023 0.000 3.978 205 S CB -1.197 61.995 63.200 -0.014 0.000 0.234 205 S HN 2.020 nan 8.310 nan 0.000 0.960 206 V N -0.188 119.471 119.914 -0.424 0.000 3.421 206 V HA 0.543 4.714 4.120 0.085 0.000 0.316 206 V C 0.104 176.064 176.094 -0.224 0.000 1.347 206 V CA 0.223 62.335 62.300 -0.312 0.000 1.183 206 V CB -0.725 30.925 31.823 -0.289 0.000 1.092 206 V HN 0.451 nan 8.190 nan 0.000 0.433 207 F N 1.006 121.065 119.950 0.182 0.000 2.405 207 F HA 0.514 5.092 4.527 0.086 0.000 0.355 207 F C 1.533 177.333 175.800 0.000 0.000 1.121 207 F CA -1.061 56.990 58.000 0.084 0.000 1.112 207 F CB 1.477 40.496 39.000 0.032 0.000 1.126 207 F HN 0.093 nan 8.300 nan 0.000 0.481 208 E N 2.623 122.745 120.200 -0.130 0.000 2.058 208 E HA -0.274 4.127 4.350 0.085 0.000 0.194 208 E C 1.899 178.390 176.600 -0.182 0.000 0.997 208 E CA 1.863 57.924 56.400 -0.564 0.000 0.801 208 E CB 0.078 29.146 29.700 -1.053 0.000 0.746 208 E HN 0.747 nan 8.360 nan 0.000 0.450 209 N N 0.731 119.374 118.700 -0.095 0.000 2.166 209 N HA -0.191 4.600 4.740 0.085 0.000 0.186 209 N C 1.818 177.328 175.510 0.000 0.000 1.019 209 N CA 1.031 54.050 53.050 -0.052 0.000 0.856 209 N CB -0.533 37.922 38.487 -0.053 0.000 0.993 209 N HN 0.170 nan 8.380 nan 0.000 0.426 210 L N 0.981 122.238 121.223 0.056 0.000 2.093 210 L HA 0.068 4.459 4.340 0.085 0.000 0.208 210 L C 2.627 179.542 176.870 0.074 0.000 1.085 210 L CA 1.172 56.058 54.840 0.076 0.000 0.755 210 L CB -0.729 41.418 42.059 0.148 0.000 0.904 210 L HN 0.135 nan 8.230 nan 0.000 0.435 211 R N -0.750 119.813 120.500 0.104 0.000 2.096 211 R HA -0.179 4.212 4.340 0.085 0.000 0.235 211 R C 2.158 178.495 176.300 0.063 0.000 1.127 211 R CA 1.057 57.221 56.100 0.107 0.000 0.968 211 R CB -0.397 30.033 30.300 0.216 0.000 0.861 211 R HN 0.387 nan 8.270 nan 0.000 0.440 212 Q N 1.208 121.030 119.800 0.036 0.000 2.046 212 Q HA -0.145 4.246 4.340 0.085 0.000 0.200 212 Q C 1.950 177.956 176.000 0.009 0.000 0.975 212 Q CA 1.722 57.532 55.803 0.011 0.000 0.836 212 Q CB -0.044 28.685 28.738 -0.014 0.000 0.896 212 Q HN 0.357 nan 8.270 nan 0.000 0.428 213 Q N -0.808 118.998 119.800 0.010 0.000 2.124 213 Q HA -0.134 4.257 4.340 0.085 0.000 0.202 213 Q C 2.211 178.223 176.000 0.021 0.000 0.977 213 Q CA 1.435 57.245 55.803 0.011 0.000 0.850 213 Q CB -0.240 28.502 28.738 0.007 0.000 0.901 213 Q HN 0.334 nan 8.270 nan 0.000 0.429 214 S N 0.140 115.855 115.700 0.025 0.000 2.355 214 S HA -0.156 4.365 4.470 0.085 0.000 0.222 214 S C 2.013 176.635 174.600 0.037 0.000 1.031 214 S CA 1.043 59.261 58.200 0.031 0.000 0.993 214 S CB -0.252 62.964 63.200 0.026 0.000 0.859 214 S HN 0.468 nan 8.310 nan 0.000 0.453 215 A N 1.636 124.466 122.820 0.017 0.000 1.892 215 A HA -0.170 4.201 4.320 0.085 0.000 0.218 215 A C 1.884 179.466 177.584 -0.003 0.000 1.188 215 A CA 2.146 54.176 52.037 -0.013 0.000 0.631 215 A CB -1.074 17.898 19.000 -0.047 0.000 0.822 215 A HN 0.566 nan 8.150 nan 0.000 0.447 216 D N -0.034 120.369 120.400 0.006 0.000 2.097 216 D HA -0.060 4.631 4.640 0.085 0.000 0.195 216 D C 2.254 178.585 176.300 0.051 0.000 0.989 216 D CA 1.636 55.646 54.000 0.016 0.000 0.827 216 D CB -0.552 40.254 40.800 0.010 0.000 0.966 216 D HN 0.434 nan 8.370 nan 0.000 0.456 217 A N 0.568 123.427 122.820 0.065 0.000 1.933 217 A HA -0.145 4.226 4.320 0.085 0.000 0.218 217 A C 2.101 179.785 177.584 0.167 0.000 1.175 217 A CA 0.932 53.025 52.037 0.094 0.000 0.628 217 A CB -0.563 18.486 19.000 0.082 0.000 0.814 217 A HN 0.127 nan 8.150 nan 0.000 0.444 218 L N -0.443 120.908 121.223 0.212 0.000 2.017 218 L HA -0.104 4.287 4.340 0.085 0.000 0.208 218 L C 2.974 180.132 176.870 0.480 0.000 1.073 218 L CA 1.949 57.038 54.840 0.416 0.000 0.745 218 L CB -1.301 40.990 42.059 0.386 0.000 0.894 218 L HN 0.407 nan 8.230 nan 0.000 0.432 219 A N -0.942 122.034 122.820 0.260 0.000 1.933 219 A HA -0.227 4.144 4.320 0.085 0.000 0.218 219 A C 2.284 179.947 177.584 0.132 0.000 1.175 219 A CA 1.632 53.772 52.037 0.171 0.000 0.628 219 A CB -0.471 18.521 19.000 -0.012 0.000 0.814 219 A HN 0.434 nan 8.150 nan 0.000 0.444 220 E N 0.339 120.599 120.200 0.100 0.000 2.077 220 E HA -0.137 4.264 4.350 0.085 0.000 0.193 220 E C 1.637 178.258 176.600 0.035 0.000 0.989 220 E CA 1.520 57.955 56.400 0.059 0.000 0.800 220 E CB -0.387 29.345 29.700 0.053 0.000 0.746 220 E HN 0.637 nan 8.360 nan 0.000 0.452 221 I N -0.135 120.467 120.570 0.053 0.000 2.202 221 I HA 0.021 4.242 4.170 0.085 0.000 0.242 221 I C 0.997 176.970 176.117 -0.241 0.000 1.091 221 I CA 0.893 62.147 61.300 -0.078 0.000 1.368 221 I CB -0.358 37.614 38.000 -0.047 0.000 1.058 221 I HN 0.318 nan 8.210 nan 0.000 0.410 222 G N 0.828 109.525 108.800 -0.171 0.000 3.409 222 G HA2 -0.151 3.860 3.960 0.085 0.000 0.686 222 G HA3 -0.151 3.860 3.960 0.085 0.000 0.686 222 G C -0.805 173.746 174.900 -0.582 0.000 1.017 222 G CA -0.861 44.139 45.100 -0.167 0.000 0.854 222 G HN 0.074 nan 8.290 nan 0.000 0.508 223 F N 0.501 120.350 119.950 -0.169 0.000 2.650 223 F HA 0.535 5.113 4.527 0.085 0.000 0.320 223 F C 1.049 176.553 175.800 -0.493 0.000 1.091 223 F CA -1.000 56.734 58.000 -0.443 0.000 0.962 223 F CB 1.477 40.042 39.000 -0.724 0.000 1.363 223 F HN 0.325 nan 8.300 nan 0.000 0.482 224 D N 0.353 120.545 120.400 -0.346 0.000 2.269 224 D HA 0.167 4.858 4.640 0.085 0.000 0.208 224 D C 0.629 176.497 176.300 -0.720 0.000 0.963 224 D CA 0.964 54.636 54.000 -0.546 0.000 0.864 224 D CB 0.348 40.604 40.800 -0.908 0.000 0.936 224 D HN 0.604 nan 8.370 nan 0.000 0.505 225 G N -0.874 107.212 108.800 -1.190 0.000 2.677 225 G HA2 0.476 4.487 3.960 0.085 0.000 0.291 225 G HA3 0.476 4.487 3.960 0.085 0.000 0.291 225 G C -2.044 171.998 174.900 -1.430 0.000 1.435 225 G CA -0.729 43.370 45.100 -1.669 0.000 0.826 225 G HN -0.063 nan 8.290 nan 0.000 0.491 226 Y N 0.064 120.027 120.300 -0.561 0.000 2.346 226 Y HA 0.659 5.260 4.550 0.085 0.000 0.332 226 Y C 0.542 176.378 175.900 -0.108 0.000 0.985 226 Y CA -0.611 57.341 58.100 -0.247 0.000 1.112 226 Y CB 2.263 40.651 38.460 -0.119 0.000 1.170 226 Y HN 0.808 nan 8.280 nan 0.000 0.447 227 A N 2.405 125.233 122.820 0.013 0.000 2.303 227 A HA 0.752 5.123 4.320 0.085 0.000 0.317 227 A C -0.906 176.615 177.584 -0.106 0.000 1.149 227 A CA -0.682 51.326 52.037 -0.048 0.000 0.822 227 A CB 0.726 19.636 19.000 -0.151 0.000 1.131 227 A HN 0.528 nan 8.150 nan 0.000 0.493 228 V N 2.638 122.454 119.914 -0.163 0.000 2.318 228 V HA 0.499 4.670 4.120 0.085 0.000 0.271 228 V C 1.012 177.003 176.094 -0.172 0.000 1.030 228 V CA 0.068 62.286 62.300 -0.136 0.000 0.844 228 V CB 0.611 32.365 31.823 -0.115 0.000 1.015 228 V HN 1.091 nan 8.190 nan 0.000 0.460 229 G N 2.642 111.360 108.800 -0.136 0.000 2.528 229 G HA2 0.522 4.533 3.960 0.085 0.000 0.289 229 G HA3 0.522 4.533 3.960 0.085 0.000 0.289 229 G C 0.951 175.807 174.900 -0.074 0.000 1.192 229 G CA 0.103 45.130 45.100 -0.122 0.000 0.921 229 G HN 1.527 nan 8.290 nan 0.000 0.512 230 G N -1.135 107.641 108.800 -0.040 0.000 2.166 230 G HA2 -0.251 3.760 3.960 0.085 0.000 0.260 230 G HA3 -0.251 3.760 3.960 0.085 0.000 0.260 230 G C 0.785 175.661 174.900 -0.040 0.000 0.986 230 G CA 0.654 45.751 45.100 -0.006 0.000 0.683 230 G HN 0.706 nan 8.290 nan 0.000 0.527 231 L N -0.511 120.670 121.223 -0.070 0.000 2.769 231 L HA 0.531 4.922 4.340 0.085 0.000 0.240 231 L C 1.691 178.507 176.870 -0.090 0.000 1.163 231 L CA 0.630 55.404 54.840 -0.110 0.000 0.962 231 L CB 0.523 42.523 42.059 -0.099 0.000 1.258 231 L HN 0.391 nan 8.230 nan 0.000 0.513 232 A N 0.497 123.294 122.820 -0.039 0.000 2.749 232 A HA 0.435 4.806 4.320 0.085 0.000 0.299 232 A C 0.593 178.209 177.584 0.054 0.000 1.105 232 A CA -0.050 51.983 52.037 -0.007 0.000 0.987 232 A CB 0.000 18.994 19.000 -0.009 0.000 1.180 232 A HN 0.094 nan 8.150 nan 0.000 0.528 233 V N -4.436 115.497 119.914 0.031 0.000 2.841 233 V HA 0.700 4.871 4.120 0.085 0.000 0.363 233 V C 0.641 176.790 176.094 0.092 0.000 1.330 233 V CA 0.280 62.637 62.300 0.096 0.000 1.207 233 V CB -0.546 31.354 31.823 0.128 0.000 1.318 233 V HN 1.138 nan 8.190 nan 0.000 0.603 234 G N 0.277 109.092 108.800 0.025 0.000 2.705 234 G HA2 -0.152 3.859 3.960 0.085 0.000 0.193 234 G HA3 -0.152 3.859 3.960 0.085 0.000 0.193 234 G C 0.027 174.880 174.900 -0.079 0.000 1.015 234 G CA -0.109 45.043 45.100 0.086 0.000 0.743 234 G HN 0.708 nan 8.290 nan 0.000 0.476 235 E N 1.837 121.759 120.200 -0.464 0.000 2.452 235 E HA 0.416 4.817 4.350 0.085 0.000 0.261 235 E C 0.871 177.321 176.600 -0.250 0.000 0.987 235 E CA 0.353 56.391 56.400 -0.602 0.000 0.926 235 E CB 0.732 30.034 29.700 -0.663 0.000 0.934 235 E HN 0.571 nan 8.360 nan 0.000 0.452 236 G N 1.326 110.025 108.800 -0.168 0.000 2.599 236 G HA2 -0.053 3.958 3.960 0.085 0.000 0.264 236 G HA3 -0.053 3.958 3.960 0.085 0.000 0.264 236 G C 0.585 175.359 174.900 -0.210 0.000 1.200 236 G CA -0.220 44.801 45.100 -0.131 0.000 0.896 236 G HN 0.702 nan 8.290 nan 0.000 0.536 237 Q N -0.822 118.824 119.800 -0.258 0.000 2.084 237 Q HA -0.151 4.240 4.340 0.085 0.000 0.202 237 Q C 1.674 177.348 176.000 -0.543 0.000 0.978 237 Q CA 1.913 57.414 55.803 -0.504 0.000 0.844 237 Q CB -0.067 28.335 28.738 -0.560 0.000 0.898 237 Q HN 0.620 nan 8.270 nan 0.000 0.426 238 D N 0.246 120.477 120.400 -0.281 0.000 2.123 238 D HA -0.191 4.500 4.640 0.085 0.000 0.196 238 D C 1.729 177.984 176.300 -0.075 0.000 0.992 238 D CA 1.462 55.387 54.000 -0.125 0.000 0.833 238 D CB -0.170 40.599 40.800 -0.052 0.000 0.954 238 D HN 0.332 nan 8.370 nan 0.000 0.455 239 E N 0.164 120.300 120.200 -0.108 0.000 2.072 239 E HA -0.096 4.305 4.350 0.085 0.000 0.190 239 E C 1.976 178.503 176.600 -0.121 0.000 0.982 239 E CA 0.599 56.945 56.400 -0.089 0.000 0.803 239 E CB -0.232 29.408 29.700 -0.100 0.000 0.755 239 E HN 0.099 nan 8.360 nan 0.000 0.453 240 M N -0.404 119.094 119.600 -0.171 0.000 2.117 240 M HA -0.151 4.380 4.480 0.085 0.000 0.262 240 M C 1.410 177.733 176.300 0.038 0.000 1.065 240 M CA 1.432 56.660 55.300 -0.121 0.000 1.114 240 M CB -0.337 32.181 32.600 -0.135 0.000 1.361 240 M HN 0.162 nan 8.290 nan 0.000 0.408 241 F N 0.467 120.366 119.950 -0.085 0.000 2.134 241 F HA -0.166 4.412 4.527 0.084 0.000 0.299 241 F C 2.737 178.457 175.800 -0.132 0.000 1.097 241 F CA 1.434 59.390 58.000 -0.074 0.000 1.264 241 F CB -1.449 37.536 39.000 -0.024 0.000 1.001 241 F HN 0.301 nan 8.300 nan 0.000 0.479 242 R N 0.371 120.910 120.500 0.065 0.000 2.081 242 R HA -0.130 4.261 4.340 0.085 0.000 0.235 242 R C 2.083 178.163 176.300 -0.367 0.000 1.131 242 R CA 1.533 57.600 56.100 -0.055 0.000 0.960 242 R CB -0.362 29.947 30.300 0.016 0.000 0.856 242 R HN 0.149 nan 8.270 nan 0.000 0.436 243 V N 1.356 121.017 119.914 -0.422 0.000 2.358 243 V HA -0.217 3.954 4.120 0.085 0.000 0.246 243 V C 2.372 177.971 176.094 -0.825 0.000 1.047 243 V CA 1.487 63.268 62.300 -0.865 0.000 1.035 243 V CB -0.369 31.231 31.823 -0.373 0.000 0.658 243 V HN 0.332 nan 8.190 nan 0.000 0.452 244 L N -0.156 120.849 121.223 -0.363 0.000 2.079 244 L HA -0.217 4.174 4.340 0.085 0.000 0.210 244 L C 2.401 179.123 176.870 -0.247 0.000 1.081 244 L CA 1.538 56.242 54.840 -0.226 0.000 0.752 244 L CB -0.843 41.181 42.059 -0.059 0.000 0.896 244 L HN 0.344 nan 8.230 nan 0.000 0.433 245 D N 0.315 120.558 120.400 -0.261 0.000 2.133 245 D HA -0.215 4.476 4.640 0.085 0.000 0.195 245 D C 1.892 178.150 176.300 -0.071 0.000 0.997 245 D CA 1.782 55.699 54.000 -0.137 0.000 0.840 245 D CB -0.153 40.605 40.800 -0.070 0.000 0.947 245 D HN 0.504 nan 8.370 nan 0.000 0.452 246 F N -0.723 119.230 119.950 0.004 0.000 2.656 246 F HA 0.361 4.940 4.527 0.086 0.000 0.291 246 F C 2.203 177.987 175.800 -0.025 0.000 1.122 246 F CA -0.131 57.865 58.000 -0.005 0.000 1.427 246 F CB -0.539 38.464 39.000 0.005 0.000 1.125 246 F HN -0.257 nan 8.300 nan 0.000 0.583 247 S N 1.022 116.713 115.700 -0.014 0.000 2.377 247 S HA -0.044 4.477 4.470 0.085 0.000 0.223 247 S C 2.158 176.727 174.600 -0.052 0.000 1.030 247 S CA 1.171 59.403 58.200 0.055 0.000 0.970 247 S CB -0.410 62.755 63.200 -0.059 0.000 0.830 247 S HN 0.242 nan 8.310 nan 0.000 0.473 248 V N 2.651 122.496 119.914 -0.115 0.000 2.427 248 V HA -0.054 4.117 4.120 0.085 0.000 0.248 248 V C -1.025 174.948 176.094 -0.201 0.000 1.051 248 V CA 1.417 63.592 62.300 -0.208 0.000 1.048 248 V CB -1.806 29.909 31.823 -0.181 0.000 0.666 248 V HN 0.319 nan 8.190 nan 0.000 0.456 249 P HA -0.109 nan 4.420 nan 0.000 0.226 249 P C 1.665 178.927 177.300 -0.064 0.000 1.146 249 P CA 1.299 64.368 63.100 -0.051 0.000 0.773 249 P CB -0.145 31.557 31.700 0.004 0.000 0.772 250 M N -1.891 117.666 119.600 -0.071 0.000 2.394 250 M HA -0.012 4.519 4.480 0.085 0.000 0.264 250 M C 0.665 176.876 176.300 -0.148 0.000 1.073 250 M CA 0.845 56.101 55.300 -0.072 0.000 1.111 250 M CB -0.451 32.131 32.600 -0.030 0.000 1.401 250 M HN -0.089 nan 8.290 nan 0.000 0.448 251 L N 0.446 121.529 121.223 -0.233 0.000 2.399 251 L HA 0.320 4.711 4.340 0.085 0.000 0.266 251 L C -2.111 174.612 176.870 -0.245 0.000 1.114 251 L CA -2.295 52.330 54.840 -0.357 0.000 0.804 251 L CB -0.338 41.447 42.059 -0.457 0.000 1.146 251 L HN -0.248 nan 8.230 nan 0.000 0.451 252 P HA -0.059 nan 4.420 nan 0.000 0.261 252 P C -0.085 177.303 177.300 0.147 0.000 1.183 252 P CA 0.304 63.346 63.100 -0.096 0.000 0.761 252 P CB 0.517 32.133 31.700 -0.139 0.000 0.785 253 D N 2.787 123.270 120.400 0.139 0.000 2.178 253 D HA -0.188 4.503 4.640 0.085 0.000 0.202 253 D C 1.063 177.466 176.300 0.171 0.000 0.974 253 D CA 1.189 55.310 54.000 0.201 0.000 0.841 253 D CB -0.038 40.832 40.800 0.117 0.000 0.953 253 D HN 0.380 nan 8.370 nan 0.000 0.478 254 D N -0.799 119.696 120.400 0.158 0.000 2.328 254 D HA -0.025 4.666 4.640 0.085 0.000 0.226 254 D C -0.085 176.414 176.300 0.332 0.000 1.066 254 D CA 0.197 54.307 54.000 0.183 0.000 0.861 254 D CB 0.035 40.910 40.800 0.124 0.000 0.912 254 D HN 0.018 nan 8.370 nan 0.000 0.521 255 K N 0.667 121.231 120.400 0.275 0.000 2.328 255 K HA 0.483 4.854 4.320 0.085 0.000 0.246 255 K C -2.801 173.667 176.600 -0.219 0.000 0.955 255 K CA -2.353 54.053 56.287 0.199 0.000 0.817 255 K CB 1.552 34.228 32.500 0.293 0.000 1.208 255 K HN -0.097 nan 8.250 nan 0.000 0.432 256 P HA 0.098 nan 4.420 nan 0.000 0.271 256 P C -0.873 176.262 177.300 -0.276 0.000 1.218 256 P CA 0.091 62.719 63.100 -0.788 0.000 0.780 256 P CB 0.363 31.667 31.700 -0.661 0.000 0.901 257 H N 1.707 120.695 119.070 -0.138 0.000 2.587 257 H HA 0.298 4.905 4.556 0.085 0.000 0.325 257 H C -0.986 174.335 175.328 -0.012 0.000 1.012 257 H CA -0.396 55.623 56.048 -0.048 0.000 1.213 257 H CB 0.310 30.046 29.762 -0.044 0.000 1.431 257 H HN 0.385 nan 8.280 nan 0.000 0.492 258 Y N 4.228 124.532 120.300 0.005 0.000 2.328 258 Y HA 0.354 4.956 4.550 0.086 0.000 0.336 258 Y C -1.480 174.355 175.900 -0.108 0.000 0.960 258 Y CA -1.649 56.410 58.100 -0.069 0.000 1.134 258 Y CB 0.850 39.358 38.460 0.080 0.000 1.166 258 Y HN 0.487 nan 8.280 nan 0.000 0.464 259 L N 7.747 128.885 121.223 -0.142 0.000 2.255 259 L HA 0.464 4.855 4.340 0.085 0.000 0.289 259 L C -0.726 175.998 176.870 -0.244 0.000 1.046 259 L CA -0.276 54.437 54.840 -0.211 0.000 0.816 259 L CB 0.297 42.289 42.059 -0.112 0.000 1.197 259 L HN 0.720 nan 8.230 nan 0.000 0.427 260 M N 4.961 124.277 119.600 -0.474 0.000 2.200 260 M HA 0.320 4.851 4.480 0.085 0.000 0.355 260 M C 1.360 177.557 176.300 -0.171 0.000 1.283 260 M CA 0.528 55.552 55.300 -0.460 0.000 1.124 260 M CB 0.712 32.970 32.600 -0.569 0.000 1.625 260 M HN 0.859 nan 8.290 nan 0.000 0.463 261 G N 2.199 110.954 108.800 -0.074 0.000 2.162 261 G HA2 -0.183 3.828 3.960 0.085 0.000 0.260 261 G HA3 -0.183 3.828 3.960 0.085 0.000 0.260 261 G C -0.231 174.717 174.900 0.080 0.000 0.976 261 G CA -0.127 44.945 45.100 -0.046 0.000 0.655 261 G HN 0.577 nan 8.290 nan 0.000 0.533 262 V N -0.113 119.918 119.914 0.194 0.000 2.513 262 V HA 0.945 5.116 4.120 0.085 0.000 0.299 262 V C 0.797 177.141 176.094 0.416 0.000 1.035 262 V CA 0.570 63.033 62.300 0.272 0.000 0.889 262 V CB 1.425 33.436 31.823 0.314 0.000 0.988 262 V HN 1.396 nan 8.190 nan 0.000 0.440 263 G N 3.974 112.948 108.800 0.289 0.000 2.435 263 G HA2 0.266 4.277 3.960 0.085 0.000 0.228 263 G HA3 0.266 4.277 3.960 0.085 0.000 0.228 263 G C -1.267 173.707 174.900 0.124 0.000 1.198 263 G CA -0.931 44.278 45.100 0.183 0.000 0.948 263 G HN 0.556 nan 8.290 nan 0.000 0.487 264 K N 1.181 121.635 120.400 0.089 0.000 2.276 264 K HA 0.333 4.704 4.320 0.085 0.000 0.259 264 K C -1.762 174.747 176.600 -0.152 0.000 1.001 264 K CA -1.005 55.315 56.287 0.055 0.000 0.927 264 K CB 1.202 33.805 32.500 0.172 0.000 0.969 264 K HN 0.027 nan 8.250 nan 0.000 0.490 265 P HA -0.263 nan 4.420 nan 0.000 0.216 265 P C 0.479 177.569 177.300 -0.349 0.000 1.154 265 P CA 1.536 64.295 63.100 -0.568 0.000 0.865 265 P CB 0.062 31.439 31.700 -0.539 0.000 0.789 266 D N -1.284 119.063 120.400 -0.087 0.000 2.183 266 D HA -0.153 4.538 4.640 0.085 0.000 0.203 266 D C 1.181 177.625 176.300 0.239 0.000 0.969 266 D CA 0.933 55.045 54.000 0.187 0.000 0.842 266 D CB -0.974 40.068 40.800 0.405 0.000 0.957 266 D HN 0.124 nan 8.370 nan 0.000 0.484 267 D N 1.207 121.707 120.400 0.167 0.000 2.123 267 D HA -0.096 4.595 4.640 0.085 0.000 0.196 267 D C 2.378 178.805 176.300 0.211 0.000 0.992 267 D CA 0.569 54.716 54.000 0.246 0.000 0.833 267 D CB -0.202 40.678 40.800 0.133 0.000 0.954 267 D HN 0.342 nan 8.370 nan 0.000 0.455 268 I N 0.434 120.933 120.570 -0.119 0.000 2.179 268 I HA -0.228 3.993 4.170 0.085 0.000 0.242 268 I C 2.453 178.457 176.117 -0.189 0.000 1.088 268 I CA 0.610 61.607 61.300 -0.506 0.000 1.357 268 I CB -0.123 37.365 38.000 -0.853 0.000 1.051 268 I HN -0.113 nan 8.210 nan 0.000 0.409 269 V N 0.990 120.834 119.914 -0.116 0.000 2.287 269 V HA -0.255 3.916 4.120 0.085 0.000 0.248 269 V C 2.570 178.748 176.094 0.140 0.000 1.053 269 V CA 2.301 64.633 62.300 0.054 0.000 1.027 269 V CB -1.452 30.328 31.823 -0.071 0.000 0.646 269 V HN 0.592 nan 8.190 nan 0.000 0.447 270 G N -0.717 108.133 108.800 0.083 0.000 2.432 270 G HA2 -0.173 3.838 3.960 0.085 0.000 0.219 270 G HA3 -0.173 3.838 3.960 0.085 0.000 0.219 270 G C 1.707 176.427 174.900 -0.301 0.000 1.135 270 G CA 1.007 45.937 45.100 -0.283 0.000 0.767 270 G HN 0.624 nan 8.290 nan 0.000 0.550 271 A N 0.073 122.945 122.820 0.086 0.000 1.968 271 A HA 0.185 4.556 4.320 0.085 0.000 0.217 271 A C 2.545 180.286 177.584 0.261 0.000 1.169 271 A CA 1.472 53.644 52.037 0.224 0.000 0.638 271 A CB -0.403 18.920 19.000 0.537 0.000 0.812 271 A HN 0.223 nan 8.150 nan 0.000 0.446 272 V N 0.315 120.439 119.914 0.350 0.000 2.407 272 V HA -0.264 3.907 4.120 0.085 0.000 0.248 272 V C 2.263 178.498 176.094 0.234 0.000 1.055 272 V CA 2.175 64.636 62.300 0.268 0.000 1.049 272 V CB -0.841 31.094 31.823 0.186 0.000 0.662 272 V HN 0.630 nan 8.190 nan 0.000 0.455 273 E N -0.190 120.197 120.200 0.312 0.000 2.267 273 E HA -0.184 4.217 4.350 0.085 0.000 0.197 273 E C 1.992 178.650 176.600 0.098 0.000 0.998 273 E CA 0.797 57.358 56.400 0.268 0.000 0.830 273 E CB -0.077 29.674 29.700 0.084 0.000 0.751 273 E HN 0.542 nan 8.360 nan 0.000 0.491 274 R N -0.986 119.537 120.500 0.039 0.000 2.427 274 R HA 0.138 4.529 4.340 0.085 0.000 0.262 274 R C 0.721 177.049 176.300 0.047 0.000 0.943 274 R CA 0.437 56.539 56.100 0.004 0.000 1.081 274 R CB 1.053 31.310 30.300 -0.071 0.000 1.166 274 R HN 0.180 nan 8.270 nan 0.000 0.534 275 G N 0.867 109.725 108.800 0.097 0.000 2.144 275 G HA2 -0.190 3.821 3.960 0.085 0.000 0.218 275 G HA3 -0.190 3.821 3.960 0.085 0.000 0.218 275 G C 0.025 175.046 174.900 0.201 0.000 0.988 275 G CA -0.576 44.613 45.100 0.149 0.000 0.659 275 G HN 0.099 nan 8.290 nan 0.000 0.522 276 I N 1.503 122.142 120.570 0.115 0.000 2.428 276 I HA 0.317 4.538 4.170 0.085 0.000 0.289 276 I C 0.502 176.599 176.117 -0.032 0.000 1.019 276 I CA -0.422 60.884 61.300 0.010 0.000 1.351 276 I CB 1.226 39.123 38.000 -0.171 0.000 1.412 276 I HN 0.041 nan 8.210 nan 0.000 0.513 277 D N 5.134 125.481 120.400 -0.089 0.000 2.417 277 D HA 0.205 4.896 4.640 0.085 0.000 0.207 277 D C 0.248 176.487 176.300 -0.101 0.000 1.075 277 D CA 0.704 54.667 54.000 -0.062 0.000 0.851 277 D CB 1.020 41.759 40.800 -0.102 0.000 0.976 277 D HN 0.410 nan 8.370 nan 0.000 0.505 278 M N 0.164 119.599 119.600 -0.275 0.000 2.421 278 M HA 0.403 4.934 4.480 0.085 0.000 0.287 278 M C -1.621 174.477 176.300 -0.336 0.000 1.183 278 M CA -0.547 54.635 55.300 -0.197 0.000 0.916 278 M CB 2.964 35.447 32.600 -0.195 0.000 1.701 278 M HN -0.308 nan 8.290 nan 0.000 0.470 279 F N 0.616 120.646 119.950 0.132 0.000 2.588 279 F HA 0.632 5.209 4.527 0.084 0.000 0.310 279 F C -0.562 175.210 175.800 -0.048 0.000 1.082 279 F CA -0.737 57.386 58.000 0.206 0.000 0.929 279 F CB 1.880 41.084 39.000 0.340 0.000 1.254 279 F HN 0.530 nan 8.300 nan 0.000 0.455 280 D N 0.653 121.201 120.400 0.247 0.000 2.756 280 D HA 0.635 5.326 4.640 0.085 0.000 0.226 280 D C -1.391 174.996 176.300 0.145 0.000 1.186 280 D CA -0.525 53.422 54.000 -0.089 0.000 0.845 280 D CB 2.304 43.050 40.800 -0.090 0.000 1.610 280 D HN 0.809 nan 8.370 nan 0.000 0.465 281 C N -0.438 118.952 119.300 0.151 0.000 3.275 281 C HA 0.485 4.996 4.460 0.085 0.000 0.345 281 C C 1.029 176.090 174.990 0.119 0.000 1.257 281 C CA -0.220 58.899 59.018 0.168 0.000 1.203 281 C CB 0.537 28.424 27.740 0.245 0.000 1.492 281 C HN 0.632 nan 8.230 nan 0.000 0.484 282 V N 0.507 120.451 119.914 0.050 0.000 3.461 282 V HA 0.082 4.253 4.120 0.085 0.000 0.267 282 V C 1.807 177.908 176.094 0.010 0.000 1.186 282 V CA 1.417 63.726 62.300 0.015 0.000 1.154 282 V CB -0.746 31.083 31.823 0.009 0.000 0.802 282 V HN 1.001 nan 8.190 nan 0.000 0.474 283 L N 1.946 123.184 121.223 0.025 0.000 2.013 283 L HA -0.026 4.365 4.340 0.085 0.000 0.212 283 L C 0.190 177.070 176.870 0.017 0.000 1.073 283 L CA 2.867 57.739 54.840 0.054 0.000 0.753 283 L CB -1.495 40.633 42.059 0.115 0.000 0.890 283 L HN 0.318 nan 8.230 nan 0.000 0.432 284 P HA -0.117 nan 4.420 nan 0.000 0.217 284 P C 1.494 178.769 177.300 -0.041 0.000 1.150 284 P CA 2.268 65.234 63.100 -0.224 0.000 0.832 284 P CB -0.414 30.834 31.700 -0.754 0.000 0.787 285 T N -1.579 112.939 114.554 -0.059 0.000 2.668 285 T HA -0.070 4.331 4.350 0.085 0.000 0.258 285 T C 2.099 176.795 174.700 -0.007 0.000 1.051 285 T CA 0.704 62.787 62.100 -0.028 0.000 1.155 285 T CB -0.842 68.002 68.868 -0.040 0.000 0.864 285 T HN -0.007 nan 8.240 nan 0.000 0.413 286 R N 1.379 121.879 120.500 0.000 0.000 2.080 286 R HA -0.123 4.268 4.340 0.085 0.000 0.236 286 R C 2.890 179.199 176.300 0.015 0.000 1.137 286 R CA 1.979 58.084 56.100 0.008 0.000 0.943 286 R CB -0.559 29.753 30.300 0.020 0.000 0.846 286 R HN 0.592 nan 8.270 nan 0.000 0.431 287 S N -0.761 114.965 115.700 0.045 0.000 2.447 287 S HA -0.042 4.479 4.470 0.085 0.000 0.233 287 S C 2.035 176.635 174.600 0.000 0.000 1.006 287 S CA 0.942 59.163 58.200 0.035 0.000 0.957 287 S CB -0.359 62.892 63.200 0.084 0.000 0.773 287 S HN 0.520 nan 8.310 nan 0.000 0.507 288 G N 2.387 111.202 108.800 0.024 0.000 2.459 288 G HA2 -0.196 3.815 3.960 0.085 0.000 0.217 288 G HA3 -0.196 3.815 3.960 0.085 0.000 0.217 288 G C 1.712 176.592 174.900 -0.034 0.000 1.183 288 G CA 0.621 45.721 45.100 0.001 0.000 0.776 288 G HN 0.602 nan 8.290 nan 0.000 0.552 289 R N -0.002 120.480 120.500 -0.031 0.000 2.189 289 R HA -0.011 4.380 4.340 0.085 0.000 0.223 289 R C 1.931 178.199 176.300 -0.054 0.000 1.092 289 R CA 1.040 57.112 56.100 -0.047 0.000 0.989 289 R CB -0.244 30.033 30.300 -0.038 0.000 0.876 289 R HN 0.344 nan 8.270 nan 0.000 0.457 290 N N -0.187 118.486 118.700 -0.045 0.000 2.398 290 N HA -0.009 4.782 4.740 0.085 0.000 0.188 290 N C 0.627 176.098 175.510 -0.065 0.000 1.122 290 N CA 0.822 53.843 53.050 -0.048 0.000 0.866 290 N CB 0.659 39.127 38.487 -0.032 0.000 0.970 290 N HN 0.310 nan 8.380 nan 0.000 0.462 291 G N -0.218 108.534 108.800 -0.080 0.000 2.179 291 G HA2 -0.273 3.738 3.960 0.085 0.000 0.220 291 G HA3 -0.273 3.738 3.960 0.085 0.000 0.220 291 G C -0.154 174.670 174.900 -0.127 0.000 0.990 291 G CA 0.073 45.114 45.100 -0.098 0.000 0.646 291 G HN 0.540 nan 8.290 nan 0.000 0.517 292 Q N 0.580 120.292 119.800 -0.146 0.000 2.294 292 Q HA 0.672 5.063 4.340 0.085 0.000 0.257 292 Q C 0.076 175.882 176.000 -0.324 0.000 0.955 292 Q CA 0.190 55.843 55.803 -0.250 0.000 0.936 292 Q CB 0.884 29.461 28.738 -0.269 0.000 1.188 292 Q HN 0.864 nan 8.270 nan 0.000 0.420 293 A N 4.535 127.128 122.820 -0.379 0.000 2.318 293 A HA 0.577 4.948 4.320 0.085 0.000 0.324 293 A C -1.209 176.077 177.584 -0.496 0.000 1.170 293 A CA -0.628 51.230 52.037 -0.298 0.000 0.810 293 A CB 0.491 19.339 19.000 -0.254 0.000 1.198 293 A HN 0.757 nan 8.150 nan 0.000 0.484 294 F N 1.679 121.502 119.950 -0.212 0.000 2.443 294 F HA 0.489 5.065 4.527 0.081 0.000 0.353 294 F C 1.404 176.689 175.800 -0.858 0.000 1.101 294 F CA 0.771 58.420 58.000 -0.585 0.000 1.226 294 F CB 1.627 40.132 39.000 -0.824 0.000 1.140 294 F HN 0.646 nan 8.300 nan 0.000 0.557 295 T N -1.708 112.459 114.554 -0.645 0.000 2.883 295 T HA 0.259 4.660 4.350 0.085 0.000 0.296 295 T C 0.183 174.787 174.700 -0.160 0.000 1.117 295 T CA -0.934 60.908 62.100 -0.430 0.000 1.006 295 T CB 0.851 69.627 68.868 -0.153 0.000 1.191 295 T HN 0.611 nan 8.240 nan 0.000 0.508 296 W N 0.300 121.836 121.300 0.394 0.000 2.465 296 W HA 0.101 4.811 4.660 0.084 0.000 0.268 296 W C 1.159 177.790 176.519 0.185 0.000 1.242 296 W CA 0.153 57.775 57.345 0.462 0.000 1.248 296 W CB 0.070 29.743 29.460 0.355 0.000 1.118 296 W HN 0.656 nan 8.180 nan 0.000 0.587 297 D N -0.010 120.508 120.400 0.197 0.000 2.370 297 D HA 0.253 4.944 4.640 0.085 0.000 0.230 297 D C 1.043 177.171 176.300 -0.286 0.000 1.143 297 D CA 0.939 54.923 54.000 -0.026 0.000 0.834 297 D CB -0.121 40.685 40.800 0.010 0.000 0.944 297 D HN 0.120 nan 8.370 nan 0.000 0.504 298 G N 2.411 110.844 108.800 -0.612 0.000 2.662 298 G HA2 -0.158 3.853 3.960 0.085 0.000 0.686 298 G HA3 -0.158 3.853 3.960 0.085 0.000 0.686 298 G C -3.056 171.534 174.900 -0.517 0.000 1.271 298 G CA -1.156 43.361 45.100 -0.973 0.000 0.816 298 G HN -0.096 nan 8.290 nan 0.000 0.608 299 P HA 0.546 nan 4.420 nan 0.000 0.279 299 P C 0.213 177.330 177.300 -0.304 0.000 1.239 299 P CA -0.221 62.617 63.100 -0.437 0.000 0.789 299 P CB 0.955 32.367 31.700 -0.481 0.000 0.933 300 I N -0.718 119.674 120.570 -0.297 0.000 2.693 300 I HA 0.549 4.770 4.170 0.085 0.000 0.303 300 I C -0.343 175.679 176.117 -0.158 0.000 1.025 300 I CA -1.082 60.125 61.300 -0.156 0.000 1.086 300 I CB 2.192 40.099 38.000 -0.155 0.000 1.268 300 I HN 0.118 nan 8.210 nan 0.000 0.440 301 N N 3.623 122.322 118.700 -0.003 0.000 2.485 301 N HA 0.211 5.002 4.740 0.085 0.000 0.243 301 N C 0.386 175.936 175.510 0.068 0.000 0.987 301 N CA -0.379 52.663 53.050 -0.014 0.000 0.940 301 N CB 1.599 40.096 38.487 0.016 0.000 1.122 301 N HN 0.816 nan 8.380 nan 0.000 0.509 302 I N 4.349 124.851 120.570 -0.112 0.000 2.700 302 I HA -0.100 4.121 4.170 0.085 0.000 0.261 302 I C 1.961 178.203 176.117 0.208 0.000 1.219 302 I CA 0.977 62.196 61.300 -0.134 0.000 1.463 302 I CB -0.015 37.856 38.000 -0.216 0.000 1.092 302 I HN 0.492 nan 8.210 nan 0.000 0.452 303 R N 0.204 120.786 120.500 0.137 0.000 2.235 303 R HA -0.038 4.353 4.340 0.085 0.000 0.213 303 R C 0.955 177.429 176.300 0.291 0.000 1.059 303 R CA -0.005 56.163 56.100 0.115 0.000 0.997 303 R CB -0.579 29.720 30.300 -0.003 0.000 0.884 303 R HN 0.373 nan 8.270 nan 0.000 0.462 304 N N 1.169 120.075 118.700 0.343 0.000 2.458 304 N HA -0.058 4.733 4.740 0.085 0.000 0.258 304 N C 0.794 176.406 175.510 0.170 0.000 1.219 304 N CA 0.340 53.517 53.050 0.211 0.000 0.902 304 N CB 1.201 39.758 38.487 0.116 0.000 1.076 304 N HN 0.083 nan 8.380 nan 0.000 0.455 305 A N 5.011 127.871 122.820 0.067 0.000 2.032 305 A HA -0.210 4.161 4.320 0.085 0.000 0.221 305 A C 1.921 179.386 177.584 -0.198 0.000 1.165 305 A CA 1.505 53.540 52.037 -0.003 0.000 0.645 305 A CB -0.377 18.619 19.000 -0.008 0.000 0.807 305 A HN 0.896 nan 8.150 nan 0.000 0.453 306 R N -1.957 118.344 120.500 -0.333 0.000 2.339 306 R HA 0.055 4.445 4.340 0.085 0.000 0.199 306 R C 0.331 176.303 176.300 -0.546 0.000 1.018 306 R CA 0.918 56.744 56.100 -0.458 0.000 1.036 306 R CB -0.419 29.534 30.300 -0.579 0.000 0.899 306 R HN 0.411 nan 8.270 nan 0.000 0.473 307 F N 1.333 121.138 119.950 -0.241 0.000 2.695 307 F HA 0.166 4.746 4.527 0.089 0.000 0.303 307 F C 2.202 177.748 175.800 -0.423 0.000 1.091 307 F CA 0.046 57.894 58.000 -0.253 0.000 1.300 307 F CB 0.550 39.462 39.000 -0.147 0.000 1.071 307 F HN 0.100 nan 8.300 nan 0.000 0.578 308 S N -0.018 115.388 115.700 -0.490 0.000 2.442 308 S HA -0.142 4.379 4.470 0.085 0.000 0.236 308 S C 1.069 175.609 174.600 -0.101 0.000 1.007 308 S CA 1.300 59.224 58.200 -0.460 0.000 0.965 308 S CB -0.333 62.703 63.200 -0.273 0.000 0.773 308 S HN 0.549 nan 8.310 nan 0.000 0.504 309 E N 0.503 120.665 120.200 -0.062 0.000 2.876 309 E HA 0.199 4.600 4.350 0.085 0.000 0.208 309 E C -1.112 175.499 176.600 0.019 0.000 0.981 309 E CA -0.295 56.103 56.400 -0.004 0.000 1.174 309 E CB 0.370 30.065 29.700 -0.009 0.000 1.047 309 E HN 0.321 nan 8.360 nan 0.000 0.477 310 D N 1.406 121.832 120.400 0.044 0.000 2.336 310 D HA 0.077 4.768 4.640 0.085 0.000 0.249 310 D C 0.693 177.045 176.300 0.086 0.000 1.213 310 D CA -0.012 54.038 54.000 0.084 0.000 0.870 310 D CB 0.928 41.839 40.800 0.186 0.000 1.076 310 D HN 0.181 nan 8.370 nan 0.000 0.483 311 L N 3.080 124.341 121.223 0.063 0.000 2.591 311 L HA 0.070 4.461 4.340 0.085 0.000 0.228 311 L C 1.248 178.153 176.870 0.058 0.000 1.133 311 L CA 0.200 55.077 54.840 0.060 0.000 0.880 311 L CB -0.060 42.023 42.059 0.040 0.000 1.033 311 L HN 0.147 nan 8.230 nan 0.000 0.450 312 K N 1.190 121.625 120.400 0.059 0.000 2.219 312 K HA 0.168 4.539 4.320 0.085 0.000 0.258 312 K C -2.150 174.474 176.600 0.041 0.000 1.008 312 K CA -1.645 54.671 56.287 0.049 0.000 0.928 312 K CB 0.042 32.573 32.500 0.052 0.000 0.983 312 K HN -0.161 nan 8.250 nan 0.000 0.484 313 P HA -0.032 nan 4.420 nan 0.000 0.274 313 P C 0.681 177.949 177.300 -0.054 0.000 1.256 313 P CA -0.421 62.689 63.100 0.017 0.000 0.795 313 P CB 0.508 32.231 31.700 0.039 0.000 1.038 314 L N -0.160 120.973 121.223 -0.150 0.000 2.034 314 L HA -0.128 4.263 4.340 0.085 0.000 0.217 314 L C 1.157 177.890 176.870 -0.228 0.000 1.077 314 L CA 2.026 56.670 54.840 -0.328 0.000 0.769 314 L CB -1.098 40.547 42.059 -0.690 0.000 0.890 314 L HN 0.561 nan 8.230 nan 0.000 0.435 315 D N -2.621 117.720 120.400 -0.099 0.000 2.819 315 D HA 0.109 4.800 4.640 0.085 0.000 0.232 315 D C 0.757 177.135 176.300 0.130 0.000 1.160 315 D CA 0.539 54.583 54.000 0.073 0.000 0.858 315 D CB 2.011 42.942 40.800 0.218 0.000 1.610 315 D HN 0.068 nan 8.370 nan 0.000 0.481 316 S N 2.304 118.093 115.700 0.149 0.000 2.453 316 S HA -0.077 4.444 4.470 0.085 0.000 0.231 316 S C 1.022 175.696 174.600 0.123 0.000 1.005 316 S CA 0.812 59.084 58.200 0.120 0.000 0.949 316 S CB 0.020 63.285 63.200 0.109 0.000 0.774 316 S HN 0.605 nan 8.310 nan 0.000 0.510 317 E N -0.338 119.977 120.200 0.192 0.000 2.465 317 E HA 0.222 4.623 4.350 0.085 0.000 0.209 317 E C 0.330 176.905 176.600 -0.042 0.000 0.951 317 E CA -0.292 56.160 56.400 0.086 0.000 0.997 317 E CB 0.522 30.279 29.700 0.096 0.000 1.025 317 E HN 0.477 nan 8.360 nan 0.000 0.500 318 C N 2.801 122.205 119.300 0.173 0.000 2.596 318 C HA -0.041 4.470 4.460 0.085 0.000 0.414 318 C C 1.442 176.437 174.990 0.008 0.000 1.396 318 C CA -0.145 58.971 59.018 0.163 0.000 1.698 318 C CB -0.375 27.607 27.740 0.402 0.000 2.572 318 C HN 0.438 nan 8.230 nan 0.000 0.604 319 H N 4.034 123.241 119.070 0.228 0.000 2.539 319 H HA 0.087 4.691 4.556 0.082 0.000 0.267 319 H C 1.468 176.893 175.328 0.162 0.000 0.982 319 H CA 0.672 56.818 56.048 0.162 0.000 1.146 319 H CB -0.805 29.033 29.762 0.127 0.000 1.382 319 H HN 0.896 nan 8.280 nan 0.000 0.577 320 C N -0.005 119.462 119.300 0.279 0.000 2.649 320 C HA 0.530 5.041 4.460 0.085 0.000 0.377 320 C C 2.302 177.430 174.990 0.231 0.000 1.321 320 C CA -0.020 59.150 59.018 0.252 0.000 2.368 320 C CB 0.684 28.586 27.740 0.271 0.000 2.597 320 C HN 0.443 nan 8.230 nan 0.000 0.678 321 A N 1.773 124.723 122.820 0.217 0.000 1.972 321 A HA -0.019 4.352 4.320 0.085 0.000 0.219 321 A C 2.077 179.824 177.584 0.273 0.000 1.169 321 A CA 2.151 54.310 52.037 0.203 0.000 0.635 321 A CB -0.903 18.225 19.000 0.214 0.000 0.810 321 A HN 1.045 nan 8.150 nan 0.000 0.446 322 V N -1.153 118.981 119.914 0.368 0.000 2.358 322 V HA -0.291 3.880 4.120 0.085 0.000 0.246 322 V C 2.472 178.785 176.094 0.365 0.000 1.047 322 V CA 2.004 64.608 62.300 0.508 0.000 1.035 322 V CB -1.044 31.009 31.823 0.383 0.000 0.658 322 V HN 0.688 nan 8.190 nan 0.000 0.452 323 C N -0.291 119.160 119.300 0.251 0.000 2.481 323 C HA -0.042 4.469 4.460 0.085 0.000 0.275 323 C C 2.702 177.756 174.990 0.107 0.000 1.419 323 C CA 0.176 59.291 59.018 0.162 0.000 1.773 323 C CB -0.999 26.843 27.740 0.169 0.000 1.862 323 C HN 0.576 nan 8.230 nan 0.000 0.530 324 Q N 0.789 120.643 119.800 0.090 0.000 2.245 324 Q HA -0.063 4.328 4.340 0.085 0.000 0.201 324 Q C 1.671 177.609 176.000 -0.104 0.000 0.955 324 Q CA 1.137 56.947 55.803 0.013 0.000 0.870 324 Q CB 0.043 28.791 28.738 0.017 0.000 0.945 324 Q HN 0.695 nan 8.270 nan 0.000 0.461 325 K N -1.740 118.541 120.400 -0.199 0.000 2.403 325 K HA 0.114 4.485 4.320 0.085 0.000 0.199 325 K C 0.441 176.663 176.600 -0.630 0.000 1.199 325 K CA 0.155 56.080 56.287 -0.604 0.000 0.924 325 K CB 0.923 32.633 32.500 -1.318 0.000 1.137 325 K HN -0.015 nan 8.250 nan 0.000 0.510 326 W N 1.705 123.036 121.300 0.052 0.000 2.799 326 W HA 0.368 5.052 4.660 0.040 0.000 0.349 326 W C 0.159 176.721 176.519 0.071 0.000 1.100 326 W CA -1.029 56.360 57.345 0.073 0.000 1.174 326 W CB 1.459 31.032 29.460 0.188 0.000 1.427 326 W HN -0.106 nan 8.180 nan 0.000 0.547 327 S N 0.599 116.491 115.700 0.320 0.000 2.646 327 S HA 0.377 4.898 4.470 0.085 0.000 0.276 327 S C 1.029 175.746 174.600 0.194 0.000 1.222 327 S CA -0.526 57.795 58.200 0.201 0.000 1.014 327 S CB 2.054 65.351 63.200 0.160 0.000 0.991 327 S HN 0.489 nan 8.310 nan 0.000 0.533 328 R N 0.839 121.394 120.500 0.092 0.000 2.119 328 R HA -0.187 4.204 4.340 0.085 0.000 0.246 328 R C 2.554 178.930 176.300 0.127 0.000 1.146 328 R CA 1.787 57.904 56.100 0.028 0.000 0.962 328 R CB -1.116 29.173 30.300 -0.018 0.000 0.863 328 R HN 0.855 nan 8.270 nan 0.000 0.442 329 A N 0.101 123.020 122.820 0.165 0.000 1.902 329 A HA -0.231 4.140 4.320 0.085 0.000 0.217 329 A C 1.990 179.750 177.584 0.293 0.000 1.181 329 A CA 1.381 53.532 52.037 0.191 0.000 0.623 329 A CB -0.729 18.357 19.000 0.143 0.000 0.818 329 A HN 0.472 nan 8.150 nan 0.000 0.443 330 Y N 0.506 120.901 120.300 0.158 0.000 2.163 330 Y HA -0.129 4.467 4.550 0.076 0.000 0.288 330 Y C 1.995 177.990 175.900 0.160 0.000 1.136 330 Y CA 1.467 59.672 58.100 0.174 0.000 1.147 330 Y CB -0.321 38.254 38.460 0.191 0.000 0.987 330 Y HN 0.271 nan 8.280 nan 0.000 0.509 331 I N -0.592 120.006 120.570 0.046 0.000 2.315 331 I HA -0.323 3.898 4.170 0.085 0.000 0.248 331 I C 2.429 178.493 176.117 -0.089 0.000 1.117 331 I CA 1.746 62.966 61.300 -0.133 0.000 1.404 331 I CB -0.651 37.308 38.000 -0.069 0.000 1.071 331 I HN 0.300 nan 8.210 nan 0.000 0.419 332 H N 0.615 119.653 119.070 -0.053 0.000 2.289 332 H HA -0.331 4.275 4.556 0.084 0.000 0.296 332 H C 2.393 177.707 175.328 -0.022 0.000 1.091 332 H CA 2.605 58.646 56.048 -0.012 0.000 1.274 332 H CB -0.299 29.514 29.762 0.085 0.000 1.364 332 H HN 0.420 nan 8.280 nan 0.000 0.490 333 H N -0.521 118.531 119.070 -0.030 0.000 2.290 333 H HA -0.130 4.476 4.556 0.083 0.000 0.298 333 H C 2.044 177.241 175.328 -0.217 0.000 1.087 333 H CA 2.002 57.988 56.048 -0.104 0.000 1.291 333 H CB -0.464 29.306 29.762 0.012 0.000 1.369 333 H HN 0.335 nan 8.280 nan 0.000 0.492 334 L N 0.383 121.320 121.223 -0.476 0.000 1.990 334 L HA -0.196 4.195 4.340 0.085 0.000 0.213 334 L C 2.489 179.126 176.870 -0.388 0.000 1.072 334 L CA 1.427 55.959 54.840 -0.513 0.000 0.755 334 L CB -0.943 40.812 42.059 -0.507 0.000 0.889 334 L HN 0.479 nan 8.230 nan 0.000 0.432 335 I N -0.793 119.589 120.570 -0.313 0.000 2.286 335 I HA -0.195 4.026 4.170 0.085 0.000 0.245 335 I C 2.491 178.455 176.117 -0.255 0.000 1.104 335 I CA 0.881 62.034 61.300 -0.244 0.000 1.397 335 I CB -0.887 36.995 38.000 -0.197 0.000 1.072 335 I HN 0.343 nan 8.210 nan 0.000 0.417 336 R N 1.204 121.506 120.500 -0.330 0.000 2.152 336 R HA -0.060 4.331 4.340 0.085 0.000 0.232 336 R C 1.915 178.064 176.300 -0.251 0.000 1.117 336 R CA 1.345 57.268 56.100 -0.295 0.000 0.981 336 R CB -0.646 29.439 30.300 -0.358 0.000 0.870 336 R HN 0.327 nan 8.270 nan 0.000 0.451 337 A N 0.320 122.943 122.820 -0.328 0.000 2.251 337 A HA 0.282 4.653 4.320 0.085 0.000 0.209 337 A C 1.315 178.778 177.584 -0.201 0.000 1.187 337 A CA 0.599 52.468 52.037 -0.281 0.000 0.823 337 A CB -0.123 18.628 19.000 -0.416 0.000 0.846 337 A HN 0.398 nan 8.150 nan 0.000 0.486 338 G N -0.060 108.626 108.800 -0.190 0.000 2.249 338 G HA2 -0.232 3.779 3.960 0.085 0.000 0.273 338 G HA3 -0.232 3.779 3.960 0.085 0.000 0.273 338 G C -0.174 174.641 174.900 -0.142 0.000 1.036 338 G CA 0.379 45.393 45.100 -0.143 0.000 0.824 338 G HN 0.476 nan 8.290 nan 0.000 0.504 339 E N -0.758 119.332 120.200 -0.182 0.000 2.338 339 E HA 0.332 4.733 4.350 0.085 0.000 0.272 339 E C 1.864 178.378 176.600 -0.143 0.000 1.029 339 E CA -0.619 55.685 56.400 -0.161 0.000 0.872 339 E CB 0.669 30.247 29.700 -0.203 0.000 1.015 339 E HN 0.302 nan 8.360 nan 0.000 0.417 340 I N 2.450 122.957 120.570 -0.106 0.000 2.264 340 I HA -0.308 3.913 4.170 0.085 0.000 0.248 340 I C 2.182 178.232 176.117 -0.113 0.000 1.111 340 I CA 0.764 62.008 61.300 -0.092 0.000 1.382 340 I CB -0.172 37.789 38.000 -0.065 0.000 1.060 340 I HN 0.413 nan 8.210 nan 0.000 0.418 341 L N 0.996 122.141 121.223 -0.131 0.000 2.191 341 L HA -0.080 4.311 4.340 0.085 0.000 0.212 341 L C 2.227 178.963 176.870 -0.223 0.000 1.103 341 L CA 1.892 56.630 54.840 -0.169 0.000 0.769 341 L CB -1.017 40.938 42.059 -0.172 0.000 0.908 341 L HN 0.183 nan 8.230 nan 0.000 0.438 342 G N -1.045 107.617 108.800 -0.230 0.000 2.402 342 G HA2 -0.235 3.776 3.960 0.085 0.000 0.216 342 G HA3 -0.235 3.776 3.960 0.085 0.000 0.216 342 G C 1.609 176.412 174.900 -0.162 0.000 1.162 342 G CA 0.677 45.637 45.100 -0.233 0.000 0.777 342 G HN 0.593 nan 8.290 nan 0.000 0.539 343 A N 0.592 123.334 122.820 -0.131 0.000 1.902 343 A HA 0.023 4.394 4.320 0.085 0.000 0.217 343 A C 2.462 180.000 177.584 -0.077 0.000 1.181 343 A CA 1.837 53.819 52.037 -0.092 0.000 0.623 343 A CB -0.367 18.586 19.000 -0.078 0.000 0.818 343 A HN 0.385 nan 8.150 nan 0.000 0.443 344 M N -1.233 118.313 119.600 -0.090 0.000 2.080 344 M HA -0.155 4.376 4.480 0.085 0.000 0.260 344 M C 1.977 178.239 176.300 -0.063 0.000 1.068 344 M CA 1.343 56.600 55.300 -0.072 0.000 1.109 344 M CB -0.401 32.148 32.600 -0.086 0.000 1.342 344 M HN 0.333 nan 8.290 nan 0.000 0.405 345 L N -0.446 120.707 121.223 -0.116 0.000 2.072 345 L HA -0.108 4.283 4.340 0.085 0.000 0.205 345 L C 2.419 179.293 176.870 0.007 0.000 1.079 345 L CA 1.658 56.445 54.840 -0.088 0.000 0.752 345 L CB -0.875 41.054 42.059 -0.216 0.000 0.906 345 L HN 0.327 nan 8.230 nan 0.000 0.436 346 M N -1.155 118.428 119.600 -0.028 0.000 2.108 346 M HA -0.188 4.343 4.480 0.085 0.000 0.261 346 M C 2.156 178.498 176.300 0.071 0.000 1.066 346 M CA 1.787 57.097 55.300 0.016 0.000 1.107 346 M CB -1.520 31.056 32.600 -0.039 0.000 1.356 346 M HN 0.247 nan 8.290 nan 0.000 0.406 347 T N -0.329 114.244 114.554 0.032 0.000 2.857 347 T HA -0.137 4.264 4.350 0.085 0.000 0.266 347 T C 1.772 176.503 174.700 0.052 0.000 1.048 347 T CA 1.404 63.522 62.100 0.029 0.000 1.139 347 T CB -0.112 68.756 68.868 -0.001 0.000 0.874 347 T HN 0.470 nan 8.240 nan 0.000 0.455 348 E N 0.305 120.548 120.200 0.072 0.000 2.051 348 E HA -0.242 4.159 4.350 0.085 0.000 0.192 348 E C 2.086 178.765 176.600 0.131 0.000 0.991 348 E CA 1.297 57.757 56.400 0.099 0.000 0.799 348 E CB -0.123 29.648 29.700 0.118 0.000 0.748 348 E HN 0.653 nan 8.360 nan 0.000 0.449 349 H N 0.588 119.716 119.070 0.098 0.000 2.290 349 H HA -0.106 4.499 4.556 0.080 0.000 0.298 349 H C 1.902 177.325 175.328 0.158 0.000 1.087 349 H CA 2.420 58.544 56.048 0.127 0.000 1.291 349 H CB -0.156 29.661 29.762 0.091 0.000 1.369 349 H HN 0.130 nan 8.280 nan 0.000 0.492 350 N N 0.253 118.954 118.700 0.000 0.000 2.120 350 N HA -0.119 4.672 4.740 0.085 0.000 0.188 350 N C 1.908 177.412 175.510 -0.009 0.000 1.024 350 N CA 1.288 54.356 53.050 0.031 0.000 0.852 350 N CB -0.159 38.426 38.487 0.162 0.000 1.003 350 N HN 0.390 nan 8.380 nan 0.000 0.424 351 I N 0.981 121.540 120.570 -0.019 0.000 2.315 351 I HA -0.105 4.116 4.170 0.085 0.000 0.248 351 I C 2.176 178.327 176.117 0.057 0.000 1.117 351 I CA 0.521 61.818 61.300 -0.005 0.000 1.404 351 I CB -1.340 36.676 38.000 0.028 0.000 1.071 351 I HN 0.004 nan 8.210 nan 0.000 0.419 352 A N 0.741 123.589 122.820 0.046 0.000 1.902 352 A HA -0.272 4.099 4.320 0.085 0.000 0.217 352 A C 2.313 179.922 177.584 0.042 0.000 1.181 352 A CA 1.450 53.527 52.037 0.066 0.000 0.623 352 A CB -1.108 17.947 19.000 0.091 0.000 0.818 352 A HN 0.376 nan 8.150 nan 0.000 0.443 353 F N -0.869 118.966 119.950 -0.192 0.000 2.095 353 F HA -0.226 4.350 4.527 0.081 0.000 0.298 353 F C 2.151 177.845 175.800 -0.176 0.000 1.104 353 F CA 1.991 59.847 58.000 -0.239 0.000 1.232 353 F CB -0.420 38.337 39.000 -0.406 0.000 0.987 353 F HN 0.296 nan 8.300 nan 0.000 0.475 354 Y N 0.810 120.975 120.300 -0.226 0.000 2.165 354 Y HA -0.266 4.335 4.550 0.085 0.000 0.286 354 Y C 2.613 178.340 175.900 -0.288 0.000 1.155 354 Y CA 1.837 59.686 58.100 -0.419 0.000 1.164 354 Y CB -0.797 37.251 38.460 -0.687 0.000 0.978 354 Y HN 0.159 nan 8.280 nan 0.000 0.513 355 Q N -0.051 119.762 119.800 0.021 0.000 2.119 355 Q HA -0.184 4.207 4.340 0.085 0.000 0.201 355 Q C 2.098 178.093 176.000 -0.009 0.000 0.972 355 Q CA 1.326 57.159 55.803 0.050 0.000 0.847 355 Q CB -0.421 28.378 28.738 0.103 0.000 0.903 355 Q HN 0.635 nan 8.270 nan 0.000 0.433 356 Q N 0.156 119.933 119.800 -0.037 0.000 2.167 356 Q HA -0.123 4.268 4.340 0.085 0.000 0.202 356 Q C 2.114 178.108 176.000 -0.011 0.000 0.970 356 Q CA 0.775 56.589 55.803 0.019 0.000 0.855 356 Q CB -0.133 28.680 28.738 0.124 0.000 0.911 356 Q HN 0.196 nan 8.270 nan 0.000 0.438 357 L N 0.159 121.279 121.223 -0.172 0.000 2.046 357 L HA -0.180 4.211 4.340 0.085 0.000 0.208 357 L C 2.006 178.778 176.870 -0.164 0.000 1.077 357 L CA 1.672 56.422 54.840 -0.150 0.000 0.747 357 L CB -0.274 41.493 42.059 -0.486 0.000 0.896 357 L HN 0.188 nan 8.230 nan 0.000 0.432 358 M N -1.003 118.509 119.600 -0.146 0.000 2.175 358 M HA -0.149 4.382 4.480 0.085 0.000 0.264 358 M C 2.315 178.551 176.300 -0.107 0.000 1.063 358 M CA 1.456 56.700 55.300 -0.094 0.000 1.119 358 M CB -1.437 31.170 32.600 0.011 0.000 1.377 358 M HN 0.395 nan 8.290 nan 0.000 0.415 359 Q N 1.034 120.782 119.800 -0.086 0.000 2.119 359 Q HA -0.092 4.299 4.340 0.085 0.000 0.201 359 Q C 1.871 177.763 176.000 -0.181 0.000 0.972 359 Q CA 1.748 57.495 55.803 -0.093 0.000 0.847 359 Q CB -0.099 28.613 28.738 -0.044 0.000 0.903 359 Q HN 0.452 nan 8.270 nan 0.000 0.433 360 K N -0.395 119.856 120.400 -0.248 0.000 2.097 360 K HA -0.069 4.302 4.320 0.085 0.000 0.205 360 K C 2.052 178.217 176.600 -0.724 0.000 1.050 360 K CA 1.331 57.330 56.287 -0.480 0.000 0.938 360 K CB -0.136 32.051 32.500 -0.522 0.000 0.718 360 K HN 0.260 nan 8.250 nan 0.000 0.442 361 I N 0.751 120.978 120.570 -0.572 0.000 2.142 361 I HA -0.299 3.922 4.170 0.085 0.000 0.240 361 I C 2.444 178.345 176.117 -0.360 0.000 1.078 361 I CA 1.318 62.357 61.300 -0.436 0.000 1.343 361 I CB -0.198 37.653 38.000 -0.248 0.000 1.046 361 I HN 0.125 nan 8.210 nan 0.000 0.405 362 R N 0.575 120.922 120.500 -0.255 0.000 2.083 362 R HA -0.187 4.204 4.340 0.085 0.000 0.237 362 R C 1.977 178.177 176.300 -0.168 0.000 1.137 362 R CA 1.828 57.817 56.100 -0.185 0.000 0.951 362 R CB -0.481 29.750 30.300 -0.115 0.000 0.851 362 R HN 0.377 nan 8.270 nan 0.000 0.434 363 D N 0.096 120.393 120.400 -0.171 0.000 2.117 363 D HA -0.127 4.564 4.640 0.085 0.000 0.197 363 D C 2.080 178.310 176.300 -0.117 0.000 0.987 363 D CA 1.862 55.783 54.000 -0.132 0.000 0.829 363 D CB -0.285 40.435 40.800 -0.132 0.000 0.961 363 D HN 0.225 nan 8.370 nan 0.000 0.460 364 S N 0.309 115.914 115.700 -0.159 0.000 2.383 364 S HA -0.096 4.425 4.470 0.085 0.000 0.227 364 S C 2.273 176.887 174.600 0.022 0.000 1.026 364 S CA 0.507 58.678 58.200 -0.047 0.000 0.981 364 S CB -0.622 62.552 63.200 -0.043 0.000 0.818 364 S HN 0.246 nan 8.310 nan 0.000 0.472 365 I N 1.894 122.426 120.570 -0.062 0.000 2.226 365 I HA -0.144 4.077 4.170 0.085 0.000 0.245 365 I C 2.757 178.849 176.117 -0.041 0.000 1.100 365 I CA 1.248 62.510 61.300 -0.064 0.000 1.374 365 I CB -0.647 37.219 38.000 -0.224 0.000 1.057 365 I HN 0.295 nan 8.210 nan 0.000 0.413 366 S N 0.260 115.921 115.700 -0.065 0.000 2.387 366 S HA -0.214 4.307 4.470 0.085 0.000 0.230 366 S C 1.657 176.240 174.600 -0.028 0.000 1.035 366 S CA 1.432 59.602 58.200 -0.051 0.000 1.014 366 S CB -0.296 62.869 63.200 -0.059 0.000 0.836 366 S HN 0.495 nan 8.310 nan 0.000 0.466 367 E N -0.203 119.987 120.200 -0.018 0.000 2.479 367 E HA 0.246 4.647 4.350 0.085 0.000 0.193 367 E C 1.008 177.620 176.600 0.020 0.000 1.049 367 E CA 0.154 56.553 56.400 -0.002 0.000 0.870 367 E CB 0.194 29.892 29.700 -0.004 0.000 0.944 367 E HN 0.493 nan 8.360 nan 0.000 0.492 368 G N 2.962 111.783 108.800 0.035 0.000 2.221 368 G HA2 -0.346 3.665 3.960 0.085 0.000 0.265 368 G HA3 -0.346 3.665 3.960 0.085 0.000 0.265 368 G C 0.551 175.498 174.900 0.079 0.000 1.041 368 G CA 0.753 45.888 45.100 0.057 0.000 0.807 368 G HN 0.429 nan 8.290 nan 0.000 0.502 369 R N -1.493 119.070 120.500 0.104 0.000 2.659 369 R HA 0.477 4.868 4.340 0.085 0.000 0.418 369 R C 1.276 177.689 176.300 0.190 0.000 1.076 369 R CA -0.200 55.968 56.100 0.113 0.000 1.093 369 R CB -0.153 30.197 30.300 0.082 0.000 1.400 369 R HN 0.250 nan 8.270 nan 0.000 0.583 370 F N 1.614 121.600 119.950 0.059 0.000 2.206 370 F HA 0.074 4.652 4.527 0.085 0.000 0.298 370 F C 1.670 177.560 175.800 0.149 0.000 1.090 370 F CA 1.330 59.393 58.000 0.104 0.000 1.323 370 F CB 0.111 39.143 39.000 0.054 0.000 1.028 370 F HN 0.029 nan 8.300 nan 0.000 0.492 371 S N 0.008 115.665 115.700 -0.072 0.000 2.382 371 S HA -0.254 4.267 4.470 0.085 0.000 0.228 371 S C 1.853 176.370 174.600 -0.137 0.000 1.027 371 S CA 1.382 59.460 58.200 -0.204 0.000 0.991 371 S CB -0.434 62.730 63.200 -0.060 0.000 0.823 371 S HN 0.482 nan 8.310 nan 0.000 0.469 372 Q N 0.836 120.620 119.800 -0.028 0.000 2.119 372 Q HA -0.045 4.346 4.340 0.085 0.000 0.201 372 Q C 1.727 177.730 176.000 0.005 0.000 0.972 372 Q CA 1.369 57.170 55.803 -0.005 0.000 0.847 372 Q CB -0.608 28.149 28.738 0.032 0.000 0.903 372 Q HN 0.519 nan 8.270 nan 0.000 0.433 373 F N 0.444 120.350 119.950 -0.074 0.000 2.069 373 F HA -0.199 4.378 4.527 0.084 0.000 0.298 373 F C 1.927 177.693 175.800 -0.056 0.000 1.113 373 F CA 1.981 59.955 58.000 -0.044 0.000 1.214 373 F CB -0.854 38.158 39.000 0.021 0.000 0.978 373 F HN 0.135 nan 8.300 nan 0.000 0.474 374 A N 0.182 122.806 122.820 -0.325 0.000 1.908 374 A HA -0.308 4.063 4.320 0.085 0.000 0.218 374 A C 2.285 179.760 177.584 -0.181 0.000 1.181 374 A CA 1.966 53.789 52.037 -0.358 0.000 0.627 374 A CB -1.248 17.459 19.000 -0.488 0.000 0.818 374 A HN 0.702 nan 8.150 nan 0.000 0.445 375 Q N -0.555 119.155 119.800 -0.150 0.000 2.084 375 Q HA -0.243 4.148 4.340 0.085 0.000 0.202 375 Q C 1.213 177.167 176.000 -0.077 0.000 0.978 375 Q CA 1.929 57.688 55.803 -0.073 0.000 0.844 375 Q CB -0.265 28.441 28.738 -0.054 0.000 0.898 375 Q HN 0.582 nan 8.270 nan 0.000 0.426 376 D N 0.138 120.466 120.400 -0.120 0.000 2.117 376 D HA -0.139 4.552 4.640 0.085 0.000 0.198 376 D C 1.619 177.834 176.300 -0.143 0.000 0.982 376 D CA 0.975 54.908 54.000 -0.111 0.000 0.828 376 D CB -0.501 40.242 40.800 -0.095 0.000 0.967 376 D HN 0.325 nan 8.370 nan 0.000 0.464 377 F N 2.347 122.037 119.950 -0.433 0.000 2.065 377 F HA -0.208 4.369 4.527 0.084 0.000 0.298 377 F C 2.276 177.980 175.800 -0.160 0.000 1.112 377 F CA 1.621 59.392 58.000 -0.381 0.000 1.212 377 F CB -0.096 38.481 39.000 -0.706 0.000 0.975 377 F HN -0.211 nan 8.300 nan 0.000 0.476 378 R N 0.444 120.768 120.500 -0.294 0.000 2.083 378 R HA -0.160 4.231 4.340 0.085 0.000 0.237 378 R C 2.522 178.781 176.300 -0.068 0.000 1.137 378 R CA 1.344 57.318 56.100 -0.210 0.000 0.951 378 R CB -1.126 29.286 30.300 0.186 0.000 0.851 378 R HN 0.457 nan 8.270 nan 0.000 0.434 379 A N 1.286 124.087 122.820 -0.032 0.000 1.892 379 A HA -0.224 4.147 4.320 0.085 0.000 0.218 379 A C 2.202 179.768 177.584 -0.029 0.000 1.188 379 A CA 1.468 53.507 52.037 0.004 0.000 0.631 379 A CB -0.511 18.483 19.000 -0.009 0.000 0.822 379 A HN 0.194 nan 8.150 nan 0.000 0.447 380 R N -2.432 118.012 120.500 -0.093 0.000 2.062 380 R HA -0.103 4.288 4.340 0.085 0.000 0.229 380 R C 2.110 178.343 176.300 -0.111 0.000 1.128 380 R CA 1.599 57.662 56.100 -0.062 0.000 0.960 380 R CB -0.472 29.823 30.300 -0.008 0.000 0.855 380 R HN 0.646 nan 8.270 nan 0.000 0.432 381 Y N -0.148 119.864 120.300 -0.480 0.000 2.224 381 Y HA -0.186 4.414 4.550 0.083 0.000 0.289 381 Y C 1.225 176.848 175.900 -0.462 0.000 1.146 381 Y CA 1.579 59.303 58.100 -0.628 0.000 1.182 381 Y CB -0.018 37.617 38.460 -1.374 0.000 0.983 381 Y HN -0.024 nan 8.280 nan 0.000 0.524 382 F N -0.441 119.468 119.950 -0.067 0.000 2.727 382 F HA 0.375 4.954 4.527 0.086 0.000 0.302 382 F C 1.347 177.107 175.800 -0.067 0.000 1.097 382 F CA -0.225 57.741 58.000 -0.056 0.000 1.330 382 F CB -1.058 37.940 39.000 -0.004 0.000 1.084 382 F HN -0.009 nan 8.300 nan 0.000 0.578 383 A N 0.000 122.853 122.820 0.055 0.000 2.254 383 A HA 0.000 4.371 4.320 0.085 0.000 0.244 383 A CA 0.000 52.052 52.037 0.025 0.000 0.836 383 A CB 0.000 19.004 19.000 0.006 0.000 0.831 383 A HN 0.000 nan 8.150 nan 0.000 0.486