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 2br2_1_F DATA FIRST_RESID 8 DATA SEQUENCE ERPKLILDDG KRTDGRKPDE LRSIKIELGV LKNADGSAIF EMGNTKAIAA DATA SEQUENCE VYGPKEMHPR HLSLPDRAVL RVRYHMTPFS TDERKNPAPS RREIELSKVI DATA SEQUENCE REALESAVLV ELFPRTAIDV FTEILQADAG SRLVSLMAAS LALADAGIPM DATA SEQUENCE RDLIAGVAVG KADGVIILDL NETEDMWGEA DMPIAMMPSL NQVTLFQLNG DATA SEQUENCE SMTPDEFRQA FDLAVKGINI IYNLEREALK SKYVEFKEEG V 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.396 176.600 -0.340 0.000 1.382 8 E CA 0.000 56.316 56.400 -0.140 0.000 0.976 8 E CB 0.000 29.648 29.700 -0.087 0.000 0.812 9 R N 2.036 122.253 120.500 -0.471 0.000 2.297 9 R HA 0.723 5.064 4.340 0.001 0.000 0.308 9 R C -2.140 173.785 176.300 -0.624 0.000 1.029 9 R CA -1.673 53.865 56.100 -0.936 0.000 0.929 9 R CB 0.607 30.393 30.300 -0.857 0.000 1.046 9 R HN 0.031 nan 8.270 nan 0.000 0.461 10 P HA 0.014 nan 4.420 nan 0.000 0.272 10 P C -1.111 176.041 177.300 -0.246 0.000 1.223 10 P CA -0.475 62.403 63.100 -0.370 0.000 0.784 10 P CB 0.590 32.098 31.700 -0.320 0.000 0.923 11 K N 2.222 122.536 120.400 -0.144 0.000 2.349 11 K HA 0.126 4.447 4.320 0.001 0.000 0.288 11 K C 0.515 177.082 176.600 -0.055 0.000 1.058 11 K CA -0.080 56.157 56.287 -0.084 0.000 0.953 11 K CB -0.074 32.390 32.500 -0.060 0.000 0.997 11 K HN 0.399 nan 8.250 nan 0.000 0.477 12 L N 4.041 125.248 121.223 -0.027 0.000 2.307 12 L HA 0.138 4.479 4.340 0.001 0.000 0.211 12 L C 0.309 177.186 176.870 0.011 0.000 1.099 12 L CA 0.190 55.034 54.840 0.007 0.000 0.816 12 L CB 0.166 42.249 42.059 0.040 0.000 0.952 12 L HN 0.614 nan 8.230 nan 0.000 0.455 13 I N 0.092 120.665 120.570 0.005 0.000 2.418 13 I HA 0.267 4.438 4.170 0.001 0.000 0.287 13 I C -0.199 175.917 176.117 -0.001 0.000 1.008 13 I CA -0.101 61.202 61.300 0.006 0.000 1.104 13 I CB 1.722 39.729 38.000 0.012 0.000 1.264 13 I HN -0.103 nan 8.210 nan 0.000 0.438 14 L N 4.845 126.067 121.223 -0.001 0.000 2.468 14 L HA 0.352 4.693 4.340 0.001 0.000 0.254 14 L C 0.864 177.733 176.870 -0.003 0.000 1.171 14 L CA -0.538 54.299 54.840 -0.005 0.000 0.809 14 L CB 0.391 42.447 42.059 -0.005 0.000 1.155 14 L HN 0.517 nan 8.230 nan 0.000 0.473 15 D N -0.102 120.296 120.400 -0.005 0.000 2.218 15 D HA -0.169 4.472 4.640 0.001 0.000 0.204 15 D C 1.124 177.423 176.300 -0.001 0.000 0.976 15 D CA 1.026 55.024 54.000 -0.003 0.000 0.853 15 D CB -0.269 40.528 40.800 -0.004 0.000 0.939 15 D HN 0.612 nan 8.370 nan 0.000 0.481 16 D N -0.607 119.793 120.400 -0.000 0.000 2.352 16 D HA 0.091 4.732 4.640 0.001 0.000 0.232 16 D C 1.523 177.825 176.300 0.003 0.000 1.055 16 D CA 0.593 54.594 54.000 0.001 0.000 0.891 16 D CB -0.480 40.320 40.800 0.001 0.000 0.897 16 D HN 0.214 nan 8.370 nan 0.000 0.529 17 G N -0.086 108.716 108.800 0.004 0.000 2.148 17 G HA2 -0.291 3.670 3.960 0.001 0.000 0.254 17 G HA3 -0.291 3.670 3.960 0.001 0.000 0.254 17 G C 0.137 175.042 174.900 0.009 0.000 0.981 17 G CA 0.241 45.345 45.100 0.007 0.000 0.670 17 G HN 0.470 nan 8.290 nan 0.000 0.528 18 K N -0.175 120.230 120.400 0.008 0.000 2.185 18 K HA 0.627 4.948 4.320 0.001 0.000 0.240 18 K C 0.772 177.379 176.600 0.011 0.000 0.983 18 K CA -0.930 55.363 56.287 0.010 0.000 0.873 18 K CB 1.453 33.958 32.500 0.007 0.000 1.118 18 K HN 0.189 nan 8.250 nan 0.000 0.441 19 R N -0.091 120.418 120.500 0.016 0.000 2.549 19 R HA 0.113 4.454 4.340 0.001 0.000 0.259 19 R C 1.557 177.867 176.300 0.017 0.000 1.095 19 R CA -0.149 55.962 56.100 0.020 0.000 1.148 19 R CB 0.350 30.666 30.300 0.027 0.000 1.181 19 R HN 0.797 nan 8.270 nan 0.000 0.571 20 T N -2.015 112.552 114.554 0.022 0.000 2.881 20 T HA -0.158 4.193 4.350 0.001 0.000 0.270 20 T C 1.040 175.752 174.700 0.020 0.000 1.068 20 T CA 1.611 63.722 62.100 0.018 0.000 1.131 20 T CB -0.298 68.585 68.868 0.026 0.000 0.871 20 T HN 0.711 nan 8.240 nan 0.000 0.479 21 D N 0.486 120.901 120.400 0.025 0.000 2.340 21 D HA 0.301 4.941 4.640 0.001 0.000 0.217 21 D C 1.577 177.888 176.300 0.017 0.000 1.081 21 D CA 0.376 54.389 54.000 0.023 0.000 0.842 21 D CB -0.546 40.272 40.800 0.030 0.000 0.934 21 D HN 0.579 nan 8.370 nan 0.000 0.511 22 G N 0.201 109.009 108.800 0.015 0.000 2.195 22 G HA2 -0.303 3.658 3.960 0.001 0.000 0.246 22 G HA3 -0.303 3.658 3.960 0.001 0.000 0.246 22 G C 0.361 175.267 174.900 0.011 0.000 0.984 22 G CA -0.182 44.924 45.100 0.010 0.000 0.633 22 G HN 0.429 nan 8.290 nan 0.000 0.525 23 R N 0.673 121.183 120.500 0.017 0.000 2.641 23 R HA 0.458 4.798 4.340 0.001 0.000 0.269 23 R C 0.634 176.946 176.300 0.020 0.000 1.074 23 R CA -0.088 56.024 56.100 0.020 0.000 1.133 23 R CB 0.565 30.882 30.300 0.029 0.000 1.029 23 R HN 0.230 nan 8.270 nan 0.000 0.488 24 K N 2.229 122.642 120.400 0.021 0.000 2.168 24 K HA 0.090 4.411 4.320 0.001 0.000 0.258 24 K C -1.622 174.994 176.600 0.026 0.000 1.010 24 K CA -1.572 54.727 56.287 0.021 0.000 0.929 24 K CB 0.600 33.112 32.500 0.019 0.000 0.998 24 K HN 0.261 nan 8.250 nan 0.000 0.479 25 P HA -0.197 nan 4.420 nan 0.000 0.218 25 P C 0.091 177.408 177.300 0.030 0.000 1.146 25 P CA 1.389 64.505 63.100 0.027 0.000 0.813 25 P CB 0.110 31.824 31.700 0.024 0.000 0.778 26 D N -1.418 119.000 120.400 0.030 0.000 2.427 26 D HA 0.026 4.667 4.640 0.001 0.000 0.224 26 D C -0.132 176.196 176.300 0.046 0.000 1.157 26 D CA -0.031 53.989 54.000 0.034 0.000 0.828 26 D CB -0.360 40.457 40.800 0.029 0.000 0.974 26 D HN 0.175 nan 8.370 nan 0.000 0.498 27 E N 0.576 120.805 120.200 0.049 0.000 2.166 27 E HA 0.392 4.743 4.350 0.001 0.000 0.275 27 E C -0.110 176.537 176.600 0.079 0.000 0.941 27 E CA -0.809 55.629 56.400 0.063 0.000 0.784 27 E CB 2.438 32.167 29.700 0.048 0.000 1.115 27 E HN 0.152 nan 8.360 nan 0.000 0.399 28 L N 2.819 124.112 121.223 0.117 0.000 2.436 28 L HA 0.296 4.637 4.340 0.001 0.000 0.265 28 L C 1.021 177.971 176.870 0.135 0.000 1.168 28 L CA -0.276 54.646 54.840 0.137 0.000 0.815 28 L CB 0.393 42.570 42.059 0.196 0.000 1.109 28 L HN 0.380 nan 8.230 nan 0.000 0.462 29 R N 0.444 121.018 120.500 0.123 0.000 2.738 29 R HA 0.147 4.488 4.340 0.001 0.000 0.275 29 R C 0.243 176.631 176.300 0.147 0.000 1.121 29 R CA -0.380 55.785 56.100 0.108 0.000 1.207 29 R CB 0.513 30.870 30.300 0.096 0.000 1.141 29 R HN 0.778 nan 8.270 nan 0.000 0.571 30 S N 0.415 116.176 115.700 0.100 0.000 2.572 30 S HA 0.223 4.694 4.470 0.001 0.000 0.279 30 S C 0.193 174.881 174.600 0.146 0.000 1.341 30 S CA -0.415 57.849 58.200 0.107 0.000 1.043 30 S CB 0.354 63.571 63.200 0.028 0.000 0.887 30 S HN 0.372 nan 8.310 nan 0.000 0.516 31 I N 1.516 122.197 120.570 0.186 0.000 2.509 31 I HA 0.533 4.704 4.170 0.001 0.000 0.293 31 I C -0.124 175.937 176.117 -0.093 0.000 1.020 31 I CA -0.536 60.794 61.300 0.050 0.000 1.088 31 I CB 2.114 40.136 38.000 0.038 0.000 1.267 31 I HN 0.712 nan 8.210 nan 0.000 0.430 32 K N 6.918 127.167 120.400 -0.252 0.000 2.482 32 K HA 0.735 5.056 4.320 0.001 0.000 0.251 32 K C -1.805 174.495 176.600 -0.500 0.000 0.936 32 K CA -0.453 55.637 56.287 -0.327 0.000 0.791 32 K CB 1.797 34.183 32.500 -0.191 0.000 1.213 32 K HN 0.549 nan 8.250 nan 0.000 0.428 33 I N 3.650 123.907 120.570 -0.523 0.000 2.569 33 I HA 0.306 4.477 4.170 0.001 0.000 0.290 33 I C -0.935 175.009 176.117 -0.288 0.000 1.088 33 I CA -0.631 60.395 61.300 -0.456 0.000 1.047 33 I CB 2.196 39.911 38.000 -0.474 0.000 1.237 33 I HN 0.687 nan 8.210 nan 0.000 0.421 34 E N 6.265 126.404 120.200 -0.102 0.000 2.340 34 E HA 0.752 5.103 4.350 0.001 0.000 0.273 34 E C -1.980 174.649 176.600 0.048 0.000 0.891 34 E CA -0.902 55.520 56.400 0.036 0.000 0.757 34 E CB 2.642 32.482 29.700 0.234 0.000 1.231 34 E HN 0.281 nan 8.360 nan 0.000 0.439 35 L N 1.075 122.332 121.223 0.056 0.000 2.319 35 L HA 0.628 4.969 4.340 0.001 0.000 0.267 35 L C 0.900 177.792 176.870 0.037 0.000 1.011 35 L CA 0.505 55.369 54.840 0.041 0.000 0.818 35 L CB 1.776 43.853 42.059 0.030 0.000 1.316 35 L HN 0.955 nan 8.230 nan 0.000 0.432 36 G N 1.121 109.933 108.800 0.021 0.000 2.273 36 G HA2 -0.214 3.747 3.960 0.001 0.000 0.280 36 G HA3 -0.214 3.747 3.960 0.001 0.000 0.280 36 G C 0.584 175.493 174.900 0.014 0.000 1.047 36 G CA 0.483 45.588 45.100 0.009 0.000 0.869 36 G HN 0.537 nan 8.290 nan 0.000 0.502 37 V N -0.671 119.256 119.914 0.021 0.000 3.235 37 V HA 0.360 4.481 4.120 0.001 0.000 0.259 37 V C 1.310 177.416 176.094 0.019 0.000 1.133 37 V CA 1.192 63.509 62.300 0.028 0.000 1.128 37 V CB 0.004 31.854 31.823 0.045 0.000 0.757 37 V HN 0.420 nan 8.190 nan 0.000 0.469 38 L N 0.254 121.482 121.223 0.009 0.000 2.296 38 L HA 0.426 4.767 4.340 0.001 0.000 0.286 38 L C 0.945 177.814 176.870 -0.003 0.000 1.023 38 L CA -0.569 54.275 54.840 0.007 0.000 0.812 38 L CB 1.564 43.625 42.059 0.003 0.000 1.223 38 L HN -0.087 nan 8.230 nan 0.000 0.421 39 K N 1.072 121.477 120.400 0.008 0.000 2.062 39 K HA 0.011 4.332 4.320 0.001 0.000 0.205 39 K C 1.233 177.841 176.600 0.013 0.000 1.051 39 K CA 1.219 57.510 56.287 0.007 0.000 0.941 39 K CB 0.066 32.573 32.500 0.011 0.000 0.719 39 K HN 0.440 nan 8.250 nan 0.000 0.440 40 N N 0.283 119.003 118.700 0.034 0.000 2.314 40 N HA 0.101 4.842 4.740 0.001 0.000 0.200 40 N C -0.479 175.098 175.510 0.111 0.000 1.135 40 N CA 0.150 53.242 53.050 0.069 0.000 0.835 40 N CB 0.657 39.193 38.487 0.082 0.000 0.989 40 N HN 0.061 nan 8.380 nan 0.000 0.478 41 A N 0.011 122.820 122.820 -0.019 0.000 2.330 41 A HA 0.383 4.704 4.320 0.001 0.000 0.329 41 A C 0.533 177.990 177.584 -0.212 0.000 1.135 41 A CA -0.595 51.275 52.037 -0.278 0.000 0.817 41 A CB 1.343 20.045 19.000 -0.495 0.000 1.269 41 A HN -0.072 nan 8.150 nan 0.000 0.469 42 D N 0.262 120.494 120.400 -0.281 0.000 2.234 42 D HA 0.175 4.816 4.640 0.001 0.000 0.205 42 D C 0.781 177.004 176.300 -0.129 0.000 0.962 42 D CA 1.813 55.726 54.000 -0.145 0.000 0.855 42 D CB 0.376 41.111 40.800 -0.109 0.000 0.951 42 D HN 0.725 nan 8.370 nan 0.000 0.500 43 G N -0.608 108.086 108.800 -0.176 0.000 2.742 43 G HA2 0.491 4.452 3.960 0.001 0.000 0.296 43 G HA3 0.491 4.452 3.960 0.001 0.000 0.296 43 G C -1.339 173.494 174.900 -0.112 0.000 1.436 43 G CA -0.443 44.593 45.100 -0.107 0.000 0.928 43 G HN 0.042 nan 8.290 nan 0.000 0.520 44 S N -1.045 114.624 115.700 -0.051 0.000 2.537 44 S HA 0.930 5.400 4.470 0.001 0.000 0.271 44 S C -0.635 173.977 174.600 0.020 0.000 1.148 44 S CA -0.284 57.903 58.200 -0.021 0.000 0.868 44 S CB 1.728 64.912 63.200 -0.026 0.000 1.115 44 S HN 2.367 nan 8.310 nan 0.000 0.461 45 A N 1.533 124.382 122.820 0.049 0.000 2.549 45 A HA 0.816 5.137 4.320 0.001 0.000 0.297 45 A C -1.355 176.288 177.584 0.098 0.000 1.061 45 A CA -0.792 51.290 52.037 0.075 0.000 0.690 45 A CB 1.053 20.112 19.000 0.098 0.000 1.287 45 A HN 0.869 nan 8.150 nan 0.000 0.402 46 I N 1.366 121.992 120.570 0.093 0.000 2.354 46 I HA 0.437 4.608 4.170 0.001 0.000 0.292 46 I C -1.045 175.141 176.117 0.116 0.000 0.989 46 I CA -0.283 61.082 61.300 0.109 0.000 1.188 46 I CB 1.475 39.525 38.000 0.083 0.000 1.342 46 I HN 0.656 nan 8.210 nan 0.000 0.457 47 F N 5.482 125.452 119.950 0.033 0.000 2.482 47 F HA 0.458 4.986 4.527 0.001 0.000 0.331 47 F C -0.323 175.494 175.800 0.030 0.000 1.115 47 F CA -0.341 57.672 58.000 0.023 0.000 0.955 47 F CB 1.384 40.400 39.000 0.026 0.000 1.136 47 F HN 0.406 nan 8.300 nan 0.000 0.452 48 E N 6.777 127.040 120.200 0.104 0.000 2.218 48 E HA 0.362 4.713 4.350 0.001 0.000 0.263 48 E C -0.976 175.754 176.600 0.218 0.000 0.879 48 E CA -0.747 55.754 56.400 0.168 0.000 0.762 48 E CB 2.272 32.000 29.700 0.046 0.000 1.166 48 E HN 0.514 nan 8.360 nan 0.000 0.415 49 M N 2.657 122.427 119.600 0.282 0.000 2.072 49 M HA 0.284 4.765 4.480 0.001 0.000 0.331 49 M C 0.750 177.134 176.300 0.140 0.000 1.004 49 M CA -0.085 55.352 55.300 0.228 0.000 0.952 49 M CB 1.264 34.009 32.600 0.241 0.000 1.511 49 M HN 0.894 nan 8.290 nan 0.000 0.422 50 G N 4.022 112.888 108.800 0.110 0.000 2.660 50 G HA2 -0.352 3.609 3.960 0.001 0.000 0.321 50 G HA3 -0.352 3.609 3.960 0.001 0.000 0.321 50 G C 0.575 175.520 174.900 0.075 0.000 1.246 50 G CA 0.629 45.777 45.100 0.080 0.000 1.000 50 G HN 0.713 nan 8.290 nan 0.000 0.550 51 N N 1.327 120.069 118.700 0.070 0.000 2.336 51 N HA 0.148 4.889 4.740 0.001 0.000 0.189 51 N C 0.453 176.008 175.510 0.076 0.000 1.113 51 N CA 0.901 53.991 53.050 0.067 0.000 0.858 51 N CB 0.307 38.828 38.487 0.056 0.000 0.970 51 N HN 0.481 nan 8.380 nan 0.000 0.471 52 T N 1.792 116.399 114.554 0.088 0.000 2.749 52 T HA 0.294 4.645 4.350 0.001 0.000 0.295 52 T C 0.148 174.920 174.700 0.120 0.000 0.936 52 T CA -0.059 62.096 62.100 0.093 0.000 1.060 52 T CB 0.793 69.714 68.868 0.088 0.000 0.904 52 T HN -0.014 nan 8.240 nan 0.000 0.500 53 K N 1.939 122.405 120.400 0.109 0.000 2.471 53 K HA 0.732 5.053 4.320 0.001 0.000 0.252 53 K C -1.002 175.667 176.600 0.115 0.000 0.938 53 K CA -0.842 55.520 56.287 0.126 0.000 0.796 53 K CB 2.412 34.976 32.500 0.106 0.000 1.161 53 K HN 0.593 nan 8.250 nan 0.000 0.425 54 A N 3.308 126.213 122.820 0.141 0.000 2.401 54 A HA 0.724 5.045 4.320 0.001 0.000 0.310 54 A C -1.313 176.350 177.584 0.131 0.000 1.075 54 A CA -0.806 51.301 52.037 0.117 0.000 0.746 54 A CB 1.044 20.111 19.000 0.111 0.000 1.277 54 A HN 0.831 nan 8.150 nan 0.000 0.425 55 I N 1.191 121.827 120.570 0.110 0.000 2.474 55 I HA 0.749 4.919 4.170 0.001 0.000 0.294 55 I C -0.072 176.114 176.117 0.115 0.000 1.005 55 I CA -0.567 60.800 61.300 0.111 0.000 1.113 55 I CB 1.711 39.772 38.000 0.101 0.000 1.289 55 I HN 0.815 nan 8.210 nan 0.000 0.436 56 A N 5.939 128.824 122.820 0.110 0.000 2.386 56 A HA 0.927 5.248 4.320 0.001 0.000 0.311 56 A C -1.250 176.385 177.584 0.085 0.000 1.068 56 A CA -0.476 51.628 52.037 0.113 0.000 0.743 56 A CB 1.605 20.665 19.000 0.100 0.000 1.258 56 A HN 0.883 nan 8.150 nan 0.000 0.429 57 A N 1.273 124.161 122.820 0.114 0.000 2.371 57 A HA 0.729 5.050 4.320 0.001 0.000 0.311 57 A C -1.066 176.507 177.584 -0.018 0.000 1.068 57 A CA -0.482 51.553 52.037 -0.004 0.000 0.744 57 A CB 1.447 20.468 19.000 0.034 0.000 1.239 57 A HN 1.213 nan 8.150 nan 0.000 0.435 58 V N 2.311 122.084 119.914 -0.236 0.000 2.495 58 V HA 0.388 4.509 4.120 0.001 0.000 0.298 58 V C -1.440 174.407 176.094 -0.412 0.000 1.031 58 V CA -0.321 61.887 62.300 -0.154 0.000 0.871 58 V CB 1.231 32.999 31.823 -0.090 0.000 0.988 58 V HN 0.756 nan 8.190 nan 0.000 0.432 59 Y N 3.027 123.387 120.300 0.100 0.000 2.478 59 Y HA 0.605 5.156 4.550 0.001 0.000 0.329 59 Y C 1.083 176.990 175.900 0.010 0.000 0.967 59 Y CA -0.433 57.703 58.100 0.061 0.000 1.255 59 Y CB 1.277 39.794 38.460 0.093 0.000 1.103 59 Y HN 0.767 nan 8.280 nan 0.000 0.497 60 G N 3.577 112.396 108.800 0.032 0.000 2.744 60 G HA2 0.162 4.123 3.960 0.001 0.000 0.257 60 G HA3 0.162 4.123 3.960 0.001 0.000 0.257 60 G C -2.611 172.232 174.900 -0.096 0.000 1.244 60 G CA -1.192 43.867 45.100 -0.068 0.000 0.916 60 G HN 0.328 nan 8.290 nan 0.000 0.564 61 P HA 0.179 nan 4.420 nan 0.000 0.263 61 P C -0.528 176.708 177.300 -0.106 0.000 1.195 61 P CA 0.585 63.525 63.100 -0.267 0.000 0.762 61 P CB 0.357 31.663 31.700 -0.656 0.000 0.799 62 K N 1.116 121.493 120.400 -0.039 0.000 2.546 62 K HA 0.392 4.713 4.320 0.001 0.000 0.264 62 K C -0.809 175.799 176.600 0.014 0.000 0.937 62 K CA -0.998 55.289 56.287 0.000 0.000 0.833 62 K CB 1.692 34.203 32.500 0.018 0.000 1.378 62 K HN 0.185 nan 8.250 nan 0.000 0.432 63 E N 2.029 122.241 120.200 0.020 0.000 2.568 63 E HA -0.105 4.246 4.350 0.001 0.000 0.262 63 E C -0.662 175.946 176.600 0.013 0.000 0.961 63 E CA 0.583 56.996 56.400 0.021 0.000 0.945 63 E CB 0.549 30.261 29.700 0.020 0.000 0.924 63 E HN 0.380 nan 8.360 nan 0.000 0.467 64 M N 2.826 122.431 119.600 0.008 0.000 2.209 64 M HA 0.118 4.599 4.480 0.001 0.000 0.355 64 M C 1.566 177.858 176.300 -0.013 0.000 1.171 64 M CA -0.002 55.295 55.300 -0.005 0.000 1.069 64 M CB 0.864 33.454 32.600 -0.016 0.000 1.622 64 M HN 0.910 nan 8.290 nan 0.000 0.459 65 H N 3.590 122.652 119.070 -0.015 0.000 2.385 65 H HA -0.082 4.475 4.556 0.001 0.000 0.291 65 H C -1.563 173.756 175.328 -0.015 0.000 1.073 65 H CA 1.922 57.963 56.048 -0.012 0.000 1.142 65 H CB -2.916 26.839 29.762 -0.011 0.000 1.377 65 H HN 0.614 nan 8.280 nan 0.000 0.567 66 P HA 0.372 nan 4.420 nan 0.000 0.297 66 P C 0.357 177.595 177.300 -0.103 0.000 1.342 66 P CA -0.357 62.718 63.100 -0.042 0.000 0.801 66 P CB 1.371 33.035 31.700 -0.060 0.000 0.920 67 R N 2.532 123.029 120.500 -0.005 0.000 2.127 67 R HA -0.193 4.148 4.340 0.001 0.000 0.238 67 R C 2.121 178.414 176.300 -0.013 0.000 1.134 67 R CA 1.460 57.559 56.100 -0.002 0.000 0.975 67 R CB -0.346 29.975 30.300 0.036 0.000 0.865 67 R HN 0.644 nan 8.270 nan 0.000 0.447 68 H N -0.426 118.650 119.070 0.010 0.000 2.489 68 H HA -0.109 4.448 4.556 0.001 0.000 0.293 68 H C 1.516 176.850 175.328 0.009 0.000 1.066 68 H CA 1.031 57.084 56.048 0.009 0.000 1.305 68 H CB -0.220 29.546 29.762 0.007 0.000 1.386 68 H HN 0.307 nan 8.280 nan 0.000 0.551 69 L N 1.955 122.888 121.223 -0.482 0.000 2.591 69 L HA 0.047 4.388 4.340 0.001 0.000 0.228 69 L C 1.131 177.926 176.870 -0.126 0.000 1.133 69 L CA 0.066 54.723 54.840 -0.305 0.000 0.880 69 L CB 0.058 41.900 42.059 -0.361 0.000 1.033 69 L HN 0.254 nan 8.230 nan 0.000 0.450 70 S N -0.220 115.430 115.700 -0.085 0.000 2.681 70 S HA 0.595 5.065 4.470 0.001 0.000 0.270 70 S C -0.392 174.204 174.600 -0.006 0.000 1.209 70 S CA -0.654 57.527 58.200 -0.031 0.000 0.988 70 S CB 1.422 64.613 63.200 -0.015 0.000 1.006 70 S HN 0.074 nan 8.310 nan 0.000 0.558 71 L N 0.897 122.125 121.223 0.008 0.000 2.362 71 L HA 0.464 4.805 4.340 0.001 0.000 0.271 71 L C -1.685 175.197 176.870 0.021 0.000 1.002 71 L CA -2.333 52.516 54.840 0.015 0.000 0.818 71 L CB 2.622 44.691 42.059 0.016 0.000 1.298 71 L HN 0.523 nan 8.230 nan 0.000 0.420 72 P HA -0.076 nan 4.420 nan 0.000 0.227 72 P C 0.201 177.510 177.300 0.015 0.000 1.161 72 P CA 0.943 64.054 63.100 0.018 0.000 0.788 72 P CB 0.311 32.021 31.700 0.015 0.000 0.822 73 D N -1.714 118.694 120.400 0.014 0.000 2.449 73 D HA 0.085 4.726 4.640 0.001 0.000 0.210 73 D C 0.717 177.022 176.300 0.010 0.000 1.094 73 D CA 0.078 54.082 54.000 0.007 0.000 0.846 73 D CB 0.531 41.333 40.800 0.003 0.000 1.003 73 D HN 0.112 nan 8.370 nan 0.000 0.504 74 R N -0.178 120.337 120.500 0.026 0.000 2.799 74 R HA 0.691 5.032 4.340 0.001 0.000 0.270 74 R C -1.023 175.319 176.300 0.070 0.000 1.010 74 R CA -0.860 55.264 56.100 0.041 0.000 0.916 74 R CB 2.143 32.462 30.300 0.032 0.000 1.228 74 R HN 0.026 nan 8.270 nan 0.000 0.469 75 A N 1.168 124.054 122.820 0.110 0.000 2.322 75 A HA 0.463 4.784 4.320 0.001 0.000 0.269 75 A C -0.239 177.382 177.584 0.061 0.000 1.094 75 A CA -0.418 51.687 52.037 0.114 0.000 0.807 75 A CB 0.776 19.882 19.000 0.177 0.000 1.047 75 A HN 0.334 nan 8.150 nan 0.000 0.487 76 V N 3.228 123.164 119.914 0.036 0.000 2.406 76 V HA 0.207 4.328 4.120 0.001 0.000 0.272 76 V C 0.118 176.214 176.094 0.004 0.000 1.043 76 V CA -0.189 62.118 62.300 0.013 0.000 0.915 76 V CB 0.928 32.749 31.823 -0.004 0.000 0.988 76 V HN 0.683 nan 8.190 nan 0.000 0.466 77 L N 6.240 127.462 121.223 -0.002 0.000 2.305 77 L HA 0.513 4.854 4.340 0.001 0.000 0.281 77 L C 0.226 177.069 176.870 -0.045 0.000 1.085 77 L CA -0.304 54.525 54.840 -0.019 0.000 0.813 77 L CB 0.874 42.925 42.059 -0.013 0.000 1.157 77 L HN 0.578 nan 8.230 nan 0.000 0.436 78 R N 2.592 123.046 120.500 -0.077 0.000 2.360 78 R HA 0.595 4.935 4.340 0.001 0.000 0.318 78 R C -1.213 174.957 176.300 -0.217 0.000 0.950 78 R CA -0.432 55.590 56.100 -0.129 0.000 0.837 78 R CB 2.103 32.323 30.300 -0.133 0.000 1.165 78 R HN 0.310 nan 8.270 nan 0.000 0.458 79 V N 3.214 123.018 119.914 -0.183 0.000 2.604 79 V HA 0.518 4.638 4.120 0.001 0.000 0.305 79 V C -0.280 175.714 176.094 -0.167 0.000 1.043 79 V CA -0.872 61.318 62.300 -0.183 0.000 0.888 79 V CB 2.003 33.779 31.823 -0.078 0.000 0.995 79 V HN 0.623 nan 8.190 nan 0.000 0.429 80 R N 2.976 123.366 120.500 -0.183 0.000 2.409 80 R HA 0.415 4.756 4.340 0.001 0.000 0.313 80 R C -1.914 174.447 176.300 0.102 0.000 0.953 80 R CA -0.609 55.466 56.100 -0.042 0.000 0.849 80 R CB 1.423 31.690 30.300 -0.056 0.000 1.171 80 R HN 0.775 nan 8.270 nan 0.000 0.458 81 Y N 4.928 125.244 120.300 0.026 0.000 2.335 81 Y HA 0.334 4.885 4.550 0.001 0.000 0.339 81 Y C -1.190 174.783 175.900 0.123 0.000 0.987 81 Y CA -0.262 57.870 58.100 0.054 0.000 1.140 81 Y CB 0.588 39.056 38.460 0.013 0.000 1.173 81 Y HN 0.554 nan 8.280 nan 0.000 0.486 82 H N 7.565 126.337 119.070 -0.497 0.000 2.894 82 H HA 0.432 4.989 4.556 0.001 0.000 0.367 82 H C -1.517 173.534 175.328 -0.462 0.000 1.144 82 H CA -0.971 54.851 56.048 -0.377 0.000 1.180 82 H CB 1.612 31.288 29.762 -0.143 0.000 1.758 82 H HN 0.765 nan 8.280 nan 0.000 0.541 83 M N 3.834 122.846 119.600 -0.981 0.000 2.205 83 M HA 0.162 4.643 4.480 0.001 0.000 0.344 83 M C 0.479 176.292 176.300 -0.811 0.000 1.085 83 M CA -0.969 53.908 55.300 -0.703 0.000 1.001 83 M CB 1.541 33.866 32.600 -0.459 0.000 1.626 83 M HN 0.643 nan 8.290 nan 0.000 0.442 84 T N -0.037 114.195 114.554 -0.537 0.000 2.932 84 T HA 0.159 4.510 4.350 0.001 0.000 0.312 84 T C -2.042 172.284 174.700 -0.623 0.000 1.071 84 T CA -1.128 60.600 62.100 -0.619 0.000 1.128 84 T CB 0.302 68.626 68.868 -0.908 0.000 0.984 84 T HN 0.402 nan 8.240 nan 0.000 0.549 85 P HA -0.025 nan 4.420 nan 0.000 0.219 85 P C 0.648 177.827 177.300 -0.201 0.000 1.146 85 P CA 0.829 63.750 63.100 -0.299 0.000 0.808 85 P CB -0.200 31.405 31.700 -0.157 0.000 0.779 86 F N -2.376 117.563 119.950 -0.018 0.000 2.684 86 F HA 0.389 4.917 4.527 0.001 0.000 0.298 86 F C 1.350 177.142 175.800 -0.014 0.000 1.120 86 F CA -0.516 57.478 58.000 -0.010 0.000 1.332 86 F CB -1.500 37.500 39.000 -0.000 0.000 0.986 86 F HN -0.169 nan 8.300 nan 0.000 0.524 87 S N -1.064 114.640 115.700 0.008 0.000 2.496 87 S HA 0.105 4.576 4.470 0.001 0.000 0.224 87 S C 0.846 175.470 174.600 0.041 0.000 0.996 87 S CA 0.558 58.783 58.200 0.041 0.000 0.927 87 S CB -0.898 62.254 63.200 -0.080 0.000 0.774 87 S HN 0.470 nan 8.310 nan 0.000 0.524 88 T N -1.734 112.836 114.554 0.026 0.000 2.910 88 T HA 0.455 4.806 4.350 0.001 0.000 0.287 88 T C 0.002 174.726 174.700 0.040 0.000 1.050 88 T CA -0.715 61.400 62.100 0.024 0.000 1.011 88 T CB 1.196 70.062 68.868 -0.003 0.000 1.195 88 T HN -0.138 nan 8.240 nan 0.000 0.540 89 D N 0.384 120.804 120.400 0.033 0.000 2.117 89 D HA -0.021 4.620 4.640 0.001 0.000 0.198 89 D C 0.387 176.706 176.300 0.033 0.000 0.982 89 D CA 1.227 55.249 54.000 0.037 0.000 0.828 89 D CB 0.347 41.167 40.800 0.034 0.000 0.967 89 D HN 0.589 nan 8.370 nan 0.000 0.464 90 E N 1.054 121.267 120.200 0.022 0.000 2.216 90 E HA 0.209 4.560 4.350 0.001 0.000 0.279 90 E C 0.004 176.611 176.600 0.012 0.000 0.997 90 E CA -0.565 55.845 56.400 0.017 0.000 0.817 90 E CB 1.970 31.675 29.700 0.009 0.000 1.096 90 E HN -0.042 nan 8.360 nan 0.000 0.393 91 R N 3.192 123.702 120.500 0.016 0.000 2.458 91 R HA -0.007 4.334 4.340 0.001 0.000 0.303 91 R C -0.270 176.020 176.300 -0.016 0.000 1.013 91 R CA 0.221 56.326 56.100 0.009 0.000 1.026 91 R CB 0.345 30.660 30.300 0.024 0.000 0.948 91 R HN 0.317 nan 8.270 nan 0.000 0.417 92 K N 3.434 123.806 120.400 -0.047 0.000 2.249 92 K HA 0.021 4.342 4.320 0.001 0.000 0.280 92 K C 0.106 176.673 176.600 -0.056 0.000 1.033 92 K CA -0.561 55.686 56.287 -0.066 0.000 0.946 92 K CB 0.599 33.027 32.500 -0.119 0.000 1.005 92 K HN 0.526 nan 8.250 nan 0.000 0.469 93 N N 4.352 123.033 118.700 -0.033 0.000 2.447 93 N HA -0.017 4.724 4.740 0.001 0.000 0.263 93 N C -1.472 174.035 175.510 -0.005 0.000 1.226 93 N CA -1.170 51.872 53.050 -0.013 0.000 0.906 93 N CB 0.872 39.358 38.487 -0.001 0.000 1.060 93 N HN 0.344 nan 8.380 nan 0.000 0.468 94 P HA -0.056 nan 4.420 nan 0.000 0.222 94 P C -0.027 177.380 177.300 0.177 0.000 1.147 94 P CA 0.484 63.661 63.100 0.129 0.000 0.790 94 P CB 0.047 31.804 31.700 0.095 0.000 0.780 95 A N 1.824 124.691 122.820 0.077 0.000 2.540 95 A HA 0.272 4.593 4.320 0.001 0.000 0.239 95 A C -2.097 175.533 177.584 0.076 0.000 1.061 95 A CA -0.772 51.300 52.037 0.059 0.000 0.758 95 A CB -1.130 17.889 19.000 0.031 0.000 0.991 95 A HN 0.107 nan 8.150 nan 0.000 0.502 96 P HA 0.210 nan 4.420 nan 0.000 0.271 96 P C -0.093 177.242 177.300 0.057 0.000 1.220 96 P CA -0.076 63.080 63.100 0.094 0.000 0.768 96 P CB 0.947 32.698 31.700 0.085 0.000 0.848 97 S N 2.839 118.571 115.700 0.053 0.000 2.652 97 S HA 0.321 4.792 4.470 0.001 0.000 0.270 97 S C 1.262 175.884 174.600 0.037 0.000 1.243 97 S CA -0.763 57.457 58.200 0.034 0.000 0.999 97 S CB 1.193 64.407 63.200 0.023 0.000 0.973 97 S HN 0.302 nan 8.310 nan 0.000 0.544 98 R N 0.546 121.059 120.500 0.022 0.000 2.117 98 R HA -0.135 4.205 4.340 0.001 0.000 0.243 98 R C 2.493 178.803 176.300 0.017 0.000 1.143 98 R CA 1.622 57.732 56.100 0.016 0.000 0.968 98 R CB -0.452 29.851 30.300 0.005 0.000 0.863 98 R HN 0.695 nan 8.270 nan 0.000 0.444 99 R N 1.469 121.981 120.500 0.020 0.000 2.083 99 R HA -0.180 4.161 4.340 0.001 0.000 0.237 99 R C 1.795 178.129 176.300 0.057 0.000 1.137 99 R CA 1.807 57.920 56.100 0.021 0.000 0.951 99 R CB -0.026 30.289 30.300 0.024 0.000 0.851 99 R HN 0.343 nan 8.270 nan 0.000 0.434 100 E N 0.011 120.278 120.200 0.112 0.000 2.106 100 E HA -0.157 4.194 4.350 0.001 0.000 0.192 100 E C 2.050 178.739 176.600 0.149 0.000 0.984 100 E CA 1.245 57.776 56.400 0.218 0.000 0.806 100 E CB -0.041 29.773 29.700 0.190 0.000 0.750 100 E HN 0.401 nan 8.360 nan 0.000 0.458 101 I N 1.171 121.789 120.570 0.079 0.000 2.179 101 I HA -0.275 3.896 4.170 0.001 0.000 0.242 101 I C 2.681 178.808 176.117 0.016 0.000 1.088 101 I CA 1.203 62.530 61.300 0.046 0.000 1.357 101 I CB -0.225 37.792 38.000 0.030 0.000 1.051 101 I HN 0.142 nan 8.210 nan 0.000 0.409 102 E N 1.449 121.648 120.200 -0.002 0.000 2.031 102 E HA -0.228 4.123 4.350 0.001 0.000 0.193 102 E C 2.382 178.942 176.600 -0.067 0.000 0.994 102 E CA 1.354 57.735 56.400 -0.031 0.000 0.800 102 E CB -0.070 29.608 29.700 -0.037 0.000 0.752 102 E HN 0.447 nan 8.360 nan 0.000 0.447 103 L N 0.636 121.794 121.223 -0.109 0.000 2.083 103 L HA -0.157 4.184 4.340 0.001 0.000 0.209 103 L C 2.726 179.479 176.870 -0.194 0.000 1.083 103 L CA 0.941 55.629 54.840 -0.254 0.000 0.752 103 L CB -0.361 41.356 42.059 -0.570 0.000 0.899 103 L HN 0.136 nan 8.230 nan 0.000 0.433 104 S N -0.317 115.354 115.700 -0.048 0.000 2.359 104 S HA -0.228 4.243 4.470 0.001 0.000 0.224 104 S C 2.014 176.599 174.600 -0.026 0.000 1.035 104 S CA 1.424 59.633 58.200 0.015 0.000 1.018 104 S CB -0.164 63.072 63.200 0.061 0.000 0.876 104 S HN 0.326 nan 8.310 nan 0.000 0.448 105 K N 1.059 121.440 120.400 -0.032 0.000 2.002 105 K HA -0.069 4.252 4.320 0.001 0.000 0.209 105 K C 2.051 178.626 176.600 -0.043 0.000 1.048 105 K CA 1.313 57.581 56.287 -0.032 0.000 0.930 105 K CB -0.413 32.072 32.500 -0.026 0.000 0.714 105 K HN 0.202 nan 8.250 nan 0.000 0.438 106 V N 1.906 121.783 119.914 -0.062 0.000 2.287 106 V HA -0.278 3.843 4.120 0.001 0.000 0.248 106 V C 2.382 178.436 176.094 -0.068 0.000 1.053 106 V CA 1.821 64.081 62.300 -0.067 0.000 1.027 106 V CB -0.313 31.456 31.823 -0.091 0.000 0.646 106 V HN 0.313 nan 8.190 nan 0.000 0.447 107 I N -0.613 119.903 120.570 -0.089 0.000 2.226 107 I HA -0.248 3.923 4.170 0.001 0.000 0.245 107 I C 2.736 178.831 176.117 -0.037 0.000 1.100 107 I CA 1.691 62.949 61.300 -0.069 0.000 1.374 107 I CB -0.461 37.495 38.000 -0.073 0.000 1.057 107 I HN 0.211 nan 8.210 nan 0.000 0.413 108 R N 1.160 121.640 120.500 -0.033 0.000 2.083 108 R HA -0.213 4.128 4.340 0.001 0.000 0.237 108 R C 2.114 178.404 176.300 -0.018 0.000 1.137 108 R CA 1.824 57.908 56.100 -0.025 0.000 0.951 108 R CB -0.154 30.129 30.300 -0.028 0.000 0.851 108 R HN 0.419 nan 8.270 nan 0.000 0.434 109 E N -0.304 119.885 120.200 -0.019 0.000 2.110 109 E HA -0.168 4.182 4.350 0.001 0.000 0.193 109 E C 1.927 178.523 176.600 -0.007 0.000 0.988 109 E CA 0.986 57.379 56.400 -0.011 0.000 0.804 109 E CB -0.068 29.625 29.700 -0.013 0.000 0.745 109 E HN 0.459 nan 8.360 nan 0.000 0.458 110 A N 1.305 124.118 122.820 -0.012 0.000 1.902 110 A HA -0.161 4.160 4.320 0.001 0.000 0.217 110 A C 2.189 179.773 177.584 -0.000 0.000 1.181 110 A CA 1.067 53.100 52.037 -0.006 0.000 0.623 110 A CB -0.597 18.392 19.000 -0.018 0.000 0.818 110 A HN 0.133 nan 8.150 nan 0.000 0.443 111 L N -0.801 120.420 121.223 -0.002 0.000 2.141 111 L HA -0.156 4.185 4.340 0.001 0.000 0.209 111 L C 2.517 179.396 176.870 0.014 0.000 1.094 111 L CA 1.273 56.117 54.840 0.007 0.000 0.763 111 L CB -0.540 41.521 42.059 0.003 0.000 0.908 111 L HN 0.467 nan 8.230 nan 0.000 0.437 112 E N -0.044 120.162 120.200 0.010 0.000 2.153 112 E HA -0.181 4.170 4.350 0.001 0.000 0.194 112 E C 2.217 178.827 176.600 0.017 0.000 0.988 112 E CA 1.465 57.874 56.400 0.015 0.000 0.811 112 E CB -0.014 29.691 29.700 0.009 0.000 0.746 112 E HN 0.530 nan 8.360 nan 0.000 0.466 113 S N -0.063 115.645 115.700 0.014 0.000 2.515 113 S HA 0.081 4.552 4.470 0.001 0.000 0.231 113 S C 1.796 176.407 174.600 0.019 0.000 0.987 113 S CA 0.610 58.818 58.200 0.014 0.000 0.936 113 S CB 0.415 63.622 63.200 0.012 0.000 0.766 113 S HN 0.248 nan 8.310 nan 0.000 0.528 114 A N 1.007 123.841 122.820 0.024 0.000 1.984 114 A HA 0.547 4.868 4.320 0.001 0.000 0.203 114 A C 0.788 178.397 177.584 0.043 0.000 1.292 114 A CA 0.104 52.160 52.037 0.031 0.000 0.782 114 A CB -0.114 18.904 19.000 0.032 0.000 0.924 114 A HN 0.347 nan 8.150 nan 0.000 0.475 115 V N 2.068 122.011 119.914 0.048 0.000 2.555 115 V HA 0.125 4.246 4.120 0.001 0.000 0.286 115 V C 0.272 176.414 176.094 0.079 0.000 1.044 115 V CA -0.066 62.277 62.300 0.072 0.000 1.026 115 V CB 1.005 32.872 31.823 0.074 0.000 0.981 115 V HN 0.428 nan 8.190 nan 0.000 0.480 116 L N 6.210 127.490 121.223 0.096 0.000 2.376 116 L HA 0.042 4.383 4.340 0.001 0.000 0.250 116 L C 1.507 178.427 176.870 0.083 0.000 1.335 116 L CA -0.150 54.727 54.840 0.062 0.000 1.214 116 L CB -0.018 42.057 42.059 0.026 0.000 1.395 116 L HN 0.808 nan 8.230 nan 0.000 0.424 117 V N -1.852 118.120 119.914 0.096 0.000 2.720 117 V HA -0.200 3.920 4.120 0.001 0.000 0.256 117 V C 1.881 178.015 176.094 0.066 0.000 1.082 117 V CA 1.237 63.622 62.300 0.141 0.000 1.101 117 V CB -0.454 31.427 31.823 0.098 0.000 0.693 117 V HN 0.553 nan 8.190 nan 0.000 0.479 118 E N 0.867 121.059 120.200 -0.014 0.000 2.265 118 E HA -0.090 4.261 4.350 0.001 0.000 0.196 118 E C 1.801 178.309 176.600 -0.155 0.000 0.996 118 E CA 0.950 57.316 56.400 -0.056 0.000 0.832 118 E CB -0.467 29.202 29.700 -0.053 0.000 0.756 118 E HN 0.489 nan 8.360 nan 0.000 0.491 119 L N -0.789 120.235 121.223 -0.332 0.000 2.275 119 L HA -0.042 4.299 4.340 0.001 0.000 0.215 119 L C 0.203 176.564 176.870 -0.847 0.000 1.119 119 L CA 1.263 55.676 54.840 -0.712 0.000 0.790 119 L CB -0.131 41.244 42.059 -1.140 0.000 0.919 119 L HN 0.077 nan 8.230 nan 0.000 0.443 120 F N -0.705 119.250 119.950 0.009 0.000 2.531 120 F HA 0.377 4.905 4.527 0.001 0.000 0.333 120 F C -2.177 173.628 175.800 0.008 0.000 1.292 120 F CA -2.364 55.642 58.000 0.010 0.000 1.184 120 F CB 0.098 39.105 39.000 0.013 0.000 1.426 120 F HN -0.156 nan 8.300 nan 0.000 0.559 121 P HA 0.131 nan 4.420 nan 0.000 0.269 121 P C 0.301 177.650 177.300 0.081 0.000 1.215 121 P CA -0.002 63.140 63.100 0.071 0.000 0.780 121 P CB 0.584 32.304 31.700 0.033 0.000 0.898 122 R N -2.247 118.288 120.500 0.058 0.000 3.953 122 R HA -0.121 4.220 4.340 0.001 0.000 0.340 122 R C 0.350 176.679 176.300 0.048 0.000 1.195 122 R CA 1.455 57.582 56.100 0.045 0.000 0.929 122 R CB -3.185 27.139 30.300 0.039 0.000 1.402 122 R HN 0.751 nan 8.270 nan 0.000 0.540 123 T N -3.235 111.360 114.554 0.067 0.000 2.942 123 T HA 0.866 5.217 4.350 0.001 0.000 0.289 123 T C -0.044 174.676 174.700 0.035 0.000 1.044 123 T CA -0.221 61.911 62.100 0.054 0.000 1.023 123 T CB 2.881 71.791 68.868 0.071 0.000 1.123 123 T HN 0.332 nan 8.240 nan 0.000 0.512 124 A N 1.270 124.099 122.820 0.015 0.000 2.350 124 A HA 0.794 5.115 4.320 0.001 0.000 0.324 124 A C -0.586 176.997 177.584 -0.002 0.000 1.118 124 A CA -1.070 50.972 52.037 0.008 0.000 0.783 124 A CB 0.680 19.684 19.000 0.006 0.000 1.236 124 A HN 0.886 nan 8.150 nan 0.000 0.457 125 I N 2.201 122.768 120.570 -0.006 0.000 2.382 125 I HA 0.254 4.425 4.170 0.001 0.000 0.286 125 I C -1.069 175.053 176.117 0.009 0.000 1.002 125 I CA -0.589 60.704 61.300 -0.011 0.000 1.135 125 I CB 1.757 39.733 38.000 -0.040 0.000 1.288 125 I HN 0.498 nan 8.210 nan 0.000 0.448 126 D N 6.564 127.011 120.400 0.077 0.000 2.232 126 D HA 0.345 4.986 4.640 0.001 0.000 0.242 126 D C -0.478 175.876 176.300 0.089 0.000 1.093 126 D CA -0.103 53.937 54.000 0.065 0.000 0.845 126 D CB 2.414 43.398 40.800 0.307 0.000 1.124 126 D HN 0.040 nan 8.370 nan 0.000 0.467 127 V N 3.690 123.524 119.914 -0.134 0.000 2.350 127 V HA 0.356 4.477 4.120 0.001 0.000 0.285 127 V C -0.583 175.402 176.094 -0.180 0.000 1.014 127 V CA -0.743 61.531 62.300 -0.043 0.000 0.831 127 V CB 0.430 32.231 31.823 -0.037 0.000 1.000 127 V HN 0.311 nan 8.190 nan 0.000 0.433 128 F N 2.183 122.207 119.950 0.124 0.000 2.427 128 F HA 0.634 5.162 4.527 0.001 0.000 0.346 128 F C 0.670 176.525 175.800 0.092 0.000 1.120 128 F CA -0.322 57.745 58.000 0.112 0.000 1.033 128 F CB 2.140 41.228 39.000 0.147 0.000 1.126 128 F HN 0.291 nan 8.300 nan 0.000 0.462 129 T N 3.395 118.083 114.554 0.222 0.000 2.824 129 T HA 0.420 4.770 4.350 0.001 0.000 0.282 129 T C -0.949 173.812 174.700 0.101 0.000 0.993 129 T CA -0.678 61.513 62.100 0.150 0.000 0.967 129 T CB 1.066 70.019 68.868 0.142 0.000 0.960 129 T HN 0.362 nan 8.240 nan 0.000 0.441 130 E N 2.878 123.122 120.200 0.073 0.000 2.241 130 E HA 0.352 4.703 4.350 0.001 0.000 0.263 130 E C -0.886 175.699 176.600 -0.025 0.000 0.882 130 E CA -0.738 55.677 56.400 0.025 0.000 0.769 130 E CB 2.155 31.904 29.700 0.083 0.000 1.185 130 E HN 0.424 nan 8.360 nan 0.000 0.415 131 I N 3.809 124.296 120.570 -0.138 0.000 2.379 131 I HA 0.016 4.187 4.170 0.001 0.000 0.290 131 I C 1.445 177.528 176.117 -0.057 0.000 1.063 131 I CA 0.371 61.613 61.300 -0.096 0.000 1.351 131 I CB 0.435 38.340 38.000 -0.159 0.000 1.410 131 I HN 0.513 nan 8.210 nan 0.000 0.505 132 L N 5.234 126.481 121.223 0.039 0.000 2.249 132 L HA 0.165 4.505 4.340 0.001 0.000 0.207 132 L C 0.330 177.286 176.870 0.144 0.000 1.090 132 L CA 0.496 55.411 54.840 0.125 0.000 0.802 132 L CB -0.237 41.916 42.059 0.157 0.000 0.947 132 L HN 0.565 nan 8.230 nan 0.000 0.453 133 Q N -0.460 119.396 119.800 0.092 0.000 2.315 133 Q HA 0.656 4.997 4.340 0.001 0.000 0.273 133 Q C -1.208 174.825 176.000 0.055 0.000 1.053 133 Q CA -0.448 55.404 55.803 0.082 0.000 0.817 133 Q CB 2.821 31.612 28.738 0.087 0.000 1.326 133 Q HN 0.119 nan 8.270 nan 0.000 0.423 134 A N 1.462 124.305 122.820 0.040 0.000 2.303 134 A HA 0.564 4.884 4.320 0.001 0.000 0.320 134 A C -0.793 176.815 177.584 0.041 0.000 1.192 134 A CA -0.307 51.751 52.037 0.035 0.000 0.821 134 A CB 0.719 19.727 19.000 0.013 0.000 1.188 134 A HN 0.676 nan 8.150 nan 0.000 0.492 135 D N 1.298 121.726 120.400 0.046 0.000 2.997 135 D HA 0.479 5.119 4.640 0.001 0.000 0.362 135 D C 0.024 176.349 176.300 0.041 0.000 1.298 135 D CA 0.943 54.970 54.000 0.045 0.000 0.756 135 D CB 0.211 41.042 40.800 0.052 0.000 1.216 135 D HN 1.484 nan 8.370 nan 0.000 0.496 136 A N -0.730 122.110 122.820 0.033 0.000 2.436 136 A HA 0.313 4.634 4.320 0.001 0.000 0.686 136 A C 1.335 178.935 177.584 0.026 0.000 0.139 136 A CA 0.827 52.878 52.037 0.023 0.000 0.026 136 A CB -1.289 17.722 19.000 0.017 0.000 3.974 136 A HN 1.449 nan 8.150 nan 0.000 0.548 137 G N 0.203 109.008 108.800 0.009 0.000 2.143 137 G HA2 -0.062 3.898 3.960 0.001 0.000 0.249 137 G HA3 -0.062 3.898 3.960 0.001 0.000 0.249 137 G C 1.325 176.230 174.900 0.009 0.000 0.981 137 G CA 1.368 46.466 45.100 -0.004 0.000 0.665 137 G HN 2.283 nan 8.290 nan 0.000 0.528 138 S N 0.594 116.324 115.700 0.051 0.000 2.374 138 S HA -0.226 4.245 4.470 0.001 0.000 0.227 138 S C 2.330 177.021 174.600 0.152 0.000 1.037 138 S CA 1.837 60.110 58.200 0.121 0.000 1.024 138 S CB -0.354 62.961 63.200 0.192 0.000 0.861 138 S HN 0.996 nan 8.310 nan 0.000 0.456 139 R N 1.659 122.174 120.500 0.026 0.000 2.096 139 R HA -0.019 4.322 4.340 0.001 0.000 0.235 139 R C 2.040 178.279 176.300 -0.102 0.000 1.127 139 R CA 1.412 57.415 56.100 -0.161 0.000 0.968 139 R CB -0.746 29.358 30.300 -0.327 0.000 0.861 139 R HN 0.369 nan 8.270 nan 0.000 0.440 140 L N 0.948 122.114 121.223 -0.095 0.000 2.095 140 L HA -0.052 4.289 4.340 0.001 0.000 0.204 140 L C 2.588 179.341 176.870 -0.195 0.000 1.080 140 L CA 0.539 55.300 54.840 -0.133 0.000 0.759 140 L CB -0.291 41.691 42.059 -0.129 0.000 0.914 140 L HN -0.013 nan 8.230 nan 0.000 0.439 141 V N -0.576 119.240 119.914 -0.164 0.000 2.343 141 V HA -0.310 3.811 4.120 0.001 0.000 0.247 141 V C 2.777 178.791 176.094 -0.134 0.000 1.051 141 V CA 2.075 64.231 62.300 -0.241 0.000 1.036 141 V CB -0.544 31.261 31.823 -0.030 0.000 0.654 141 V HN 0.559 nan 8.190 nan 0.000 0.451 142 S N 0.100 115.810 115.700 0.018 0.000 2.359 142 S HA -0.227 4.244 4.470 0.001 0.000 0.224 142 S C 2.017 176.634 174.600 0.030 0.000 1.035 142 S CA 2.088 60.346 58.200 0.096 0.000 1.018 142 S CB -0.426 62.953 63.200 0.299 0.000 0.876 142 S HN 0.411 nan 8.310 nan 0.000 0.448 143 L N 1.363 122.568 121.223 -0.029 0.000 2.017 143 L HA 0.058 4.399 4.340 0.001 0.000 0.208 143 L C 2.461 179.288 176.870 -0.072 0.000 1.073 143 L CA 2.115 56.926 54.840 -0.049 0.000 0.745 143 L CB -0.756 41.257 42.059 -0.076 0.000 0.894 143 L HN 0.419 nan 8.230 nan 0.000 0.432 144 M N -1.058 118.435 119.600 -0.178 0.000 2.132 144 M HA -0.156 4.325 4.480 0.001 0.000 0.263 144 M C 2.302 178.576 176.300 -0.044 0.000 1.065 144 M CA 1.675 56.851 55.300 -0.207 0.000 1.122 144 M CB -0.614 31.620 32.600 -0.610 0.000 1.365 144 M HN 0.446 nan 8.290 nan 0.000 0.411 145 A N 0.620 123.431 122.820 -0.016 0.000 1.908 145 A HA -0.106 4.214 4.320 0.001 0.000 0.218 145 A C 2.384 180.021 177.584 0.089 0.000 1.181 145 A CA 2.055 54.170 52.037 0.131 0.000 0.627 145 A CB -0.960 18.128 19.000 0.147 0.000 0.818 145 A HN 0.501 nan 8.150 nan 0.000 0.445 146 A N -0.814 122.039 122.820 0.055 0.000 1.865 146 A HA -0.147 4.174 4.320 0.001 0.000 0.217 146 A C 2.494 180.102 177.584 0.040 0.000 1.191 146 A CA 2.317 54.382 52.037 0.047 0.000 0.623 146 A CB -1.229 17.793 19.000 0.035 0.000 0.826 146 A HN 0.597 nan 8.150 nan 0.000 0.444 147 S N -0.509 115.212 115.700 0.035 0.000 2.372 147 S HA -0.177 4.294 4.470 0.001 0.000 0.227 147 S C 1.904 176.539 174.600 0.058 0.000 1.044 147 S CA 1.841 60.067 58.200 0.044 0.000 1.050 147 S CB -0.526 62.700 63.200 0.044 0.000 0.901 147 S HN 0.454 nan 8.310 nan 0.000 0.447 148 L N 0.754 122.023 121.223 0.077 0.000 2.156 148 L HA 0.043 4.384 4.340 0.001 0.000 0.208 148 L C 2.835 179.737 176.870 0.053 0.000 1.095 148 L CA 1.020 55.907 54.840 0.079 0.000 0.770 148 L CB -0.552 41.580 42.059 0.121 0.000 0.914 148 L HN 0.387 nan 8.230 nan 0.000 0.439 149 A N 0.081 122.930 122.820 0.048 0.000 1.930 149 A HA -0.114 4.207 4.320 0.001 0.000 0.217 149 A C 2.251 179.835 177.584 0.001 0.000 1.175 149 A CA 1.207 53.256 52.037 0.020 0.000 0.627 149 A CB -0.580 18.431 19.000 0.018 0.000 0.815 149 A HN 0.328 nan 8.150 nan 0.000 0.443 150 L N -0.687 120.543 121.223 0.012 0.000 2.046 150 L HA -0.197 4.144 4.340 0.001 0.000 0.208 150 L C 3.099 179.976 176.870 0.012 0.000 1.077 150 L CA 1.142 55.985 54.840 0.006 0.000 0.747 150 L CB -0.515 41.555 42.059 0.019 0.000 0.896 150 L HN 0.421 nan 8.230 nan 0.000 0.432 151 A N -0.161 122.675 122.820 0.026 0.000 1.902 151 A HA -0.302 4.018 4.320 0.001 0.000 0.217 151 A C 1.987 179.581 177.584 0.016 0.000 1.181 151 A CA 2.164 54.218 52.037 0.028 0.000 0.623 151 A CB -0.735 18.287 19.000 0.035 0.000 0.818 151 A HN 0.446 nan 8.150 nan 0.000 0.443 152 D N -0.270 120.136 120.400 0.011 0.000 2.182 152 D HA -0.022 4.619 4.640 0.001 0.000 0.201 152 D C 1.784 178.076 176.300 -0.013 0.000 0.986 152 D CA 1.359 55.360 54.000 0.001 0.000 0.847 152 D CB -0.144 40.656 40.800 -0.000 0.000 0.942 152 D HN 0.360 nan 8.370 nan 0.000 0.467 153 A N -0.801 122.005 122.820 -0.023 0.000 2.206 153 A HA 0.381 4.702 4.320 0.001 0.000 0.211 153 A C 1.854 179.425 177.584 -0.023 0.000 1.158 153 A CA 1.026 53.039 52.037 -0.039 0.000 0.761 153 A CB -0.569 18.393 19.000 -0.064 0.000 0.801 153 A HN 0.450 nan 8.150 nan 0.000 0.473 154 G N -0.818 107.982 108.800 -0.001 0.000 2.160 154 G HA2 -0.232 3.728 3.960 0.001 0.000 0.251 154 G HA3 -0.232 3.728 3.960 0.001 0.000 0.251 154 G C 0.047 174.971 174.900 0.040 0.000 1.008 154 G CA 0.299 45.411 45.100 0.021 0.000 0.724 154 G HN 0.477 nan 8.290 nan 0.000 0.514 155 I N 1.778 122.364 120.570 0.026 0.000 2.396 155 I HA 0.251 4.421 4.170 0.001 0.000 0.289 155 I C -1.681 174.507 176.117 0.118 0.000 1.056 155 I CA -2.143 59.193 61.300 0.060 0.000 1.365 155 I CB 1.095 39.088 38.000 -0.012 0.000 1.407 155 I HN -0.106 nan 8.210 nan 0.000 0.509 156 P HA 0.212 nan 4.420 nan 0.000 0.267 156 P C -0.799 176.571 177.300 0.116 0.000 1.205 156 P CA 0.184 63.366 63.100 0.136 0.000 0.765 156 P CB 0.545 32.326 31.700 0.135 0.000 0.828 157 M N 1.862 121.511 119.600 0.081 0.000 2.658 157 M HA 0.403 4.884 4.480 0.001 0.000 0.295 157 M C 1.367 177.701 176.300 0.056 0.000 1.248 157 M CA -0.816 54.526 55.300 0.069 0.000 0.843 157 M CB 2.519 35.159 32.600 0.067 0.000 1.749 157 M HN 0.157 nan 8.290 nan 0.000 0.464 158 R N 0.255 120.783 120.500 0.047 0.000 2.092 158 R HA -0.008 4.333 4.340 0.001 0.000 0.231 158 R C -0.121 176.208 176.300 0.049 0.000 1.119 158 R CA 1.170 57.293 56.100 0.038 0.000 0.970 158 R CB 0.036 30.352 30.300 0.026 0.000 0.864 158 R HN 0.597 nan 8.270 nan 0.000 0.440 159 D N -2.412 118.025 120.400 0.062 0.000 2.755 159 D HA 0.196 4.837 4.640 0.001 0.000 0.277 159 D C -1.211 175.158 176.300 0.115 0.000 1.261 159 D CA -0.574 53.484 54.000 0.096 0.000 0.759 159 D CB 0.659 41.498 40.800 0.064 0.000 1.279 159 D HN -0.184 nan 8.370 nan 0.000 0.420 160 L N 0.760 122.103 121.223 0.201 0.000 2.466 160 L HA 0.459 4.800 4.340 0.001 0.000 0.257 160 L C 0.291 177.252 176.870 0.152 0.000 1.189 160 L CA -0.528 54.430 54.840 0.197 0.000 0.813 160 L CB 0.406 42.620 42.059 0.259 0.000 1.118 160 L HN 0.335 nan 8.230 nan 0.000 0.471 161 I N 1.126 121.759 120.570 0.105 0.000 2.378 161 I HA 0.493 4.663 4.170 0.001 0.000 0.291 161 I C -0.150 176.000 176.117 0.054 0.000 0.992 161 I CA -0.256 61.072 61.300 0.047 0.000 1.154 161 I CB 1.770 39.778 38.000 0.013 0.000 1.315 161 I HN 0.593 nan 8.210 nan 0.000 0.448 162 A N 4.572 127.412 122.820 0.035 0.000 2.365 162 A HA 0.946 5.267 4.320 0.001 0.000 0.318 162 A C -0.302 177.267 177.584 -0.025 0.000 1.091 162 A CA -0.534 51.520 52.037 0.028 0.000 0.763 162 A CB 1.632 20.697 19.000 0.109 0.000 1.248 162 A HN 0.812 nan 8.150 nan 0.000 0.442 163 G N -0.297 108.467 108.800 -0.060 0.000 2.659 163 G HA2 0.740 4.701 3.960 0.001 0.000 0.296 163 G HA3 0.740 4.701 3.960 0.001 0.000 0.296 163 G C -1.107 173.756 174.900 -0.060 0.000 1.369 163 G CA -0.069 44.992 45.100 -0.065 0.000 0.937 163 G HN 1.782 nan 8.290 nan 0.000 0.485 164 V N -1.737 118.148 119.914 -0.048 0.000 3.087 164 V HA 0.906 5.027 4.120 0.001 0.000 0.306 164 V C 0.120 176.178 176.094 -0.060 0.000 1.187 164 V CA -1.146 61.131 62.300 -0.037 0.000 0.999 164 V CB 1.287 33.106 31.823 -0.006 0.000 1.049 164 V HN 1.628 nan 8.190 nan 0.000 0.431 165 A N 1.929 124.717 122.820 -0.053 0.000 2.301 165 A HA 0.821 5.141 4.320 0.001 0.000 0.298 165 A C -0.364 177.194 177.584 -0.042 0.000 1.185 165 A CA -0.520 51.476 52.037 -0.069 0.000 0.830 165 A CB 1.230 20.195 19.000 -0.058 0.000 1.112 165 A HN 1.412 nan 8.150 nan 0.000 0.508 166 V N 1.987 121.868 119.914 -0.055 0.000 2.881 166 V HA 0.935 5.055 4.120 0.001 0.000 0.316 166 V C 0.562 176.644 176.094 -0.021 0.000 1.070 166 V CA 0.711 62.997 62.300 -0.023 0.000 0.976 166 V CB 2.162 33.977 31.823 -0.013 0.000 1.038 166 V HN 1.502 nan 8.190 nan 0.000 0.446 167 G N 3.034 111.836 108.800 0.004 0.000 2.554 167 G HA2 0.495 4.456 3.960 0.001 0.000 0.306 167 G HA3 0.495 4.456 3.960 0.001 0.000 0.306 167 G C -1.807 173.110 174.900 0.028 0.000 1.320 167 G CA -0.665 44.443 45.100 0.012 0.000 0.800 167 G HN 0.683 nan 8.290 nan 0.000 0.481 168 K N -0.352 120.068 120.400 0.034 0.000 2.507 168 K HA 0.672 4.993 4.320 0.001 0.000 0.252 168 K C 0.458 177.086 176.600 0.047 0.000 0.943 168 K CA -0.208 56.104 56.287 0.041 0.000 0.808 168 K CB 1.824 34.351 32.500 0.045 0.000 1.142 168 K HN 0.606 nan 8.250 nan 0.000 0.426 169 A N 3.102 125.950 122.820 0.047 0.000 2.134 169 A HA 0.176 4.497 4.320 0.001 0.000 0.223 169 A C 0.018 177.634 177.584 0.052 0.000 1.738 169 A CA 0.519 52.590 52.037 0.055 0.000 0.722 169 A CB 0.050 19.080 19.000 0.050 0.000 1.346 169 A HN 0.692 nan 8.150 nan 0.000 0.557 170 D N -0.918 119.505 120.400 0.039 0.000 3.018 170 D HA 0.435 5.076 4.640 0.001 0.000 0.331 170 D C 0.682 176.999 176.300 0.029 0.000 1.334 170 D CA 0.777 54.796 54.000 0.032 0.000 0.900 170 D CB 0.235 41.047 40.800 0.021 0.000 1.059 170 D HN 0.699 nan 8.370 nan 0.000 0.498 171 G N -0.360 108.460 108.800 0.033 0.000 2.205 171 G HA2 -0.281 3.679 3.960 0.001 0.000 0.261 171 G HA3 -0.281 3.679 3.960 0.001 0.000 0.261 171 G C 0.410 175.328 174.900 0.031 0.000 0.980 171 G CA 0.218 45.337 45.100 0.031 0.000 0.632 171 G HN 0.379 nan 8.290 nan 0.000 0.533 172 V N 1.673 121.605 119.914 0.031 0.000 2.427 172 V HA 0.560 4.681 4.120 0.001 0.000 0.286 172 V C 0.851 176.965 176.094 0.032 0.000 1.034 172 V CA -0.758 61.559 62.300 0.029 0.000 0.893 172 V CB 1.672 33.510 31.823 0.025 0.000 0.982 172 V HN 0.304 nan 8.190 nan 0.000 0.452 173 I N 6.467 127.056 120.570 0.032 0.000 2.471 173 I HA 0.309 4.480 4.170 0.001 0.000 0.286 173 I C 0.094 176.228 176.117 0.029 0.000 1.079 173 I CA 0.517 61.837 61.300 0.032 0.000 1.398 173 I CB 0.406 38.426 38.000 0.033 0.000 1.403 173 I HN 0.586 nan 8.210 nan 0.000 0.530 174 I N 4.595 125.183 120.570 0.029 0.000 2.892 174 I HA 0.633 4.804 4.170 0.001 0.000 0.306 174 I C -1.315 174.818 176.117 0.026 0.000 1.078 174 I CA -1.200 60.117 61.300 0.029 0.000 1.032 174 I CB 2.085 40.104 38.000 0.032 0.000 1.229 174 I HN 0.314 nan 8.210 nan 0.000 0.435 175 L N 3.791 125.032 121.223 0.029 0.000 2.322 175 L HA 0.573 4.914 4.340 0.001 0.000 0.281 175 L C -0.723 176.167 176.870 0.034 0.000 1.014 175 L CA 0.374 55.232 54.840 0.029 0.000 0.815 175 L CB 1.112 43.192 42.059 0.034 0.000 1.247 175 L HN 0.832 nan 8.230 nan 0.000 0.421 176 D N 3.737 124.153 120.400 0.027 0.000 4.161 176 D HA -0.171 4.470 4.640 0.001 0.000 0.246 176 D C -1.223 175.098 176.300 0.035 0.000 1.064 176 D CA 0.689 54.709 54.000 0.032 0.000 1.187 176 D CB -0.387 40.444 40.800 0.053 0.000 0.871 176 D HN 0.529 nan 8.370 nan 0.000 0.413 177 L N 2.410 123.648 121.223 0.025 0.000 2.397 177 L HA 0.314 4.655 4.340 0.001 0.000 0.271 177 L C 1.600 178.492 176.870 0.038 0.000 1.148 177 L CA -0.531 54.327 54.840 0.030 0.000 0.825 177 L CB 0.419 42.491 42.059 0.022 0.000 1.117 177 L HN 0.323 nan 8.230 nan 0.000 0.456 178 N N 1.116 119.844 118.700 0.047 0.000 2.297 178 N HA -0.074 4.667 4.740 0.001 0.000 0.232 178 N C 1.012 176.551 175.510 0.048 0.000 1.311 178 N CA -0.325 52.756 53.050 0.053 0.000 0.897 178 N CB 0.918 39.444 38.487 0.065 0.000 1.137 178 N HN 0.636 nan 8.380 nan 0.000 0.449 179 E N 0.219 120.449 120.200 0.049 0.000 2.077 179 E HA -0.187 4.164 4.350 0.001 0.000 0.193 179 E C 1.236 177.873 176.600 0.060 0.000 0.989 179 E CA 1.358 57.782 56.400 0.039 0.000 0.800 179 E CB -0.011 29.712 29.700 0.039 0.000 0.746 179 E HN 0.595 nan 8.360 nan 0.000 0.452 180 T N 0.930 115.550 114.554 0.110 0.000 2.684 180 T HA -0.170 4.181 4.350 0.001 0.000 0.267 180 T C 1.655 176.493 174.700 0.230 0.000 1.036 180 T CA 1.616 63.844 62.100 0.213 0.000 1.148 180 T CB -0.201 68.781 68.868 0.189 0.000 0.863 180 T HN 0.274 nan 8.240 nan 0.000 0.436 181 E N 0.493 120.776 120.200 0.137 0.000 2.107 181 E HA -0.116 4.235 4.350 0.001 0.000 0.191 181 E C 2.132 178.778 176.600 0.078 0.000 0.982 181 E CA 0.770 57.240 56.400 0.117 0.000 0.809 181 E CB -0.094 29.652 29.700 0.078 0.000 0.756 181 E HN 0.296 nan 8.360 nan 0.000 0.459 182 D N 0.691 121.113 120.400 0.036 0.000 2.104 182 D HA -0.189 4.452 4.640 0.001 0.000 0.194 182 D C 1.835 178.099 176.300 -0.060 0.000 0.994 182 D CA 1.097 55.091 54.000 -0.010 0.000 0.830 182 D CB -0.010 40.777 40.800 -0.021 0.000 0.959 182 D HN 0.107 nan 8.370 nan 0.000 0.452 183 M N -1.688 117.847 119.600 -0.108 0.000 2.349 183 M HA -0.065 4.416 4.480 0.001 0.000 0.266 183 M C 0.866 176.856 176.300 -0.517 0.000 1.076 183 M CA 1.020 56.109 55.300 -0.351 0.000 1.126 183 M CB 0.069 32.393 32.600 -0.460 0.000 1.392 183 M HN 0.094 nan 8.290 nan 0.000 0.440 184 W N -0.489 120.814 121.300 0.005 0.000 2.741 184 W HA 0.332 4.993 4.660 0.001 0.000 0.317 184 W C 1.175 177.697 176.519 0.005 0.000 1.029 184 W CA -0.371 56.977 57.345 0.005 0.000 1.511 184 W CB -0.166 29.297 29.460 0.006 0.000 1.025 184 W HN 0.108 nan 8.180 nan 0.000 0.554 185 G N 0.866 109.773 108.800 0.178 0.000 2.684 185 G HA2 0.107 4.067 3.960 0.001 0.000 0.255 185 G HA3 0.107 4.067 3.960 0.001 0.000 0.255 185 G C 0.325 175.271 174.900 0.078 0.000 1.219 185 G CA -0.126 45.043 45.100 0.114 0.000 0.901 185 G HN 0.091 nan 8.290 nan 0.000 0.548 186 E N -0.546 119.691 120.200 0.062 0.000 2.318 186 E HA 0.376 4.727 4.350 0.001 0.000 0.193 186 E C 0.960 177.578 176.600 0.029 0.000 0.998 186 E CA 0.979 57.406 56.400 0.046 0.000 0.859 186 E CB 0.496 30.223 29.700 0.046 0.000 0.812 186 E HN 0.604 nan 8.360 nan 0.000 0.492 187 A N 0.304 123.140 122.820 0.026 0.000 2.594 187 A HA 0.594 4.915 4.320 0.001 0.000 0.295 187 A C -1.793 175.793 177.584 0.003 0.000 1.071 187 A CA -0.748 51.298 52.037 0.015 0.000 0.685 187 A CB 1.661 20.678 19.000 0.028 0.000 1.285 187 A HN -0.050 nan 8.150 nan 0.000 0.405 188 D N 1.010 121.400 120.400 -0.017 0.000 2.736 188 D HA 0.477 5.118 4.640 0.001 0.000 0.243 188 D C -1.200 175.060 176.300 -0.067 0.000 1.304 188 D CA 0.013 53.991 54.000 -0.036 0.000 0.934 188 D CB 1.246 42.022 40.800 -0.040 0.000 1.382 188 D HN 0.524 nan 8.370 nan 0.000 0.571 189 M N 5.673 125.215 119.600 -0.097 0.000 1.960 189 M HA 0.372 4.853 4.480 0.001 0.000 0.271 189 M C -2.785 173.365 176.300 -0.249 0.000 0.862 189 M CA -1.710 53.478 55.300 -0.186 0.000 0.854 189 M CB 1.897 34.389 32.600 -0.179 0.000 1.575 189 M HN 0.035 nan 8.290 nan 0.000 0.375 190 P HA 0.272 nan 4.420 nan 0.000 0.271 190 P C -1.120 175.979 177.300 -0.334 0.000 1.220 190 P CA 0.264 63.232 63.100 -0.221 0.000 0.768 190 P CB 0.717 32.317 31.700 -0.167 0.000 0.848 191 I N 2.235 122.649 120.570 -0.260 0.000 2.533 191 I HA 0.611 4.782 4.170 0.001 0.000 0.290 191 I C -0.311 175.763 176.117 -0.072 0.000 1.056 191 I CA -0.877 60.285 61.300 -0.229 0.000 1.057 191 I CB 2.315 40.190 38.000 -0.207 0.000 1.240 191 I HN 0.293 nan 8.210 nan 0.000 0.423 192 A N 7.657 130.467 122.820 -0.016 0.000 2.386 192 A HA 0.979 5.300 4.320 0.001 0.000 0.311 192 A C -0.724 176.879 177.584 0.031 0.000 1.068 192 A CA -0.599 51.433 52.037 -0.008 0.000 0.743 192 A CB 1.651 20.630 19.000 -0.035 0.000 1.258 192 A HN 0.707 nan 8.150 nan 0.000 0.429 193 M N 1.554 121.157 119.600 0.004 0.000 2.658 193 M HA 0.508 4.989 4.480 0.001 0.000 0.295 193 M C -0.768 175.495 176.300 -0.061 0.000 1.248 193 M CA -0.450 54.843 55.300 -0.011 0.000 0.843 193 M CB 2.113 34.698 32.600 -0.024 0.000 1.749 193 M HN 0.597 nan 8.290 nan 0.000 0.464 194 M N 2.027 121.585 119.600 -0.070 0.000 2.435 194 M HA 0.228 4.709 4.480 0.001 0.000 0.344 194 M C -1.938 174.227 176.300 -0.224 0.000 1.329 194 M CA -1.596 53.635 55.300 -0.114 0.000 1.320 194 M CB 0.395 32.967 32.600 -0.047 0.000 1.309 194 M HN 0.273 nan 8.290 nan 0.000 0.451 195 P HA -0.102 nan 4.420 nan 0.000 0.216 195 P C 1.120 178.187 177.300 -0.388 0.000 1.150 195 P CA 1.283 64.068 63.100 -0.526 0.000 0.837 195 P CB 0.249 31.355 31.700 -0.991 0.000 0.786 196 S N -0.942 114.528 115.700 -0.383 0.000 2.419 196 S HA -0.043 4.428 4.470 0.001 0.000 0.233 196 S C 1.566 176.122 174.600 -0.072 0.000 1.016 196 S CA 0.984 59.116 58.200 -0.114 0.000 0.974 196 S CB -0.804 62.415 63.200 0.032 0.000 0.786 196 S HN 0.145 nan 8.310 nan 0.000 0.492 197 L N 0.543 121.715 121.223 -0.085 0.000 2.585 197 L HA 0.258 4.599 4.340 0.001 0.000 0.226 197 L C -0.024 176.815 176.870 -0.051 0.000 1.113 197 L CA -0.048 54.763 54.840 -0.049 0.000 0.876 197 L CB -0.514 41.526 42.059 -0.031 0.000 1.072 197 L HN 0.248 nan 8.230 nan 0.000 0.468 198 N N 0.491 119.145 118.700 -0.077 0.000 2.727 198 N HA -0.183 4.558 4.740 0.001 0.000 0.249 198 N C -0.431 175.063 175.510 -0.028 0.000 1.048 198 N CA 0.175 53.187 53.050 -0.063 0.000 0.714 198 N CB -0.582 37.868 38.487 -0.061 0.000 0.959 198 N HN 0.319 nan 8.380 nan 0.000 0.544 199 Q N 0.622 120.408 119.800 -0.023 0.000 2.322 199 Q HA 0.407 4.748 4.340 0.001 0.000 0.265 199 Q C -0.310 175.709 176.000 0.032 0.000 0.985 199 Q CA -0.534 55.273 55.803 0.007 0.000 0.849 199 Q CB 2.246 30.983 28.738 -0.002 0.000 1.274 199 Q HN 0.079 nan 8.270 nan 0.000 0.449 200 V N 2.365 122.324 119.914 0.075 0.000 2.530 200 V HA 0.145 4.266 4.120 0.001 0.000 0.282 200 V C 1.082 177.226 176.094 0.084 0.000 1.048 200 V CA 0.273 62.647 62.300 0.124 0.000 0.997 200 V CB 1.363 33.319 31.823 0.223 0.000 0.987 200 V HN 0.853 nan 8.190 nan 0.000 0.477 201 T N 4.125 118.724 114.554 0.075 0.000 3.056 201 T HA 0.251 4.602 4.350 0.001 0.000 0.241 201 T C -0.068 174.658 174.700 0.044 0.000 1.006 201 T CA 0.276 62.401 62.100 0.042 0.000 1.115 201 T CB 0.177 69.057 68.868 0.020 0.000 0.939 201 T HN 0.352 nan 8.240 nan 0.000 0.462 202 L N 0.695 121.952 121.223 0.057 0.000 2.431 202 L HA 0.746 5.086 4.340 0.001 0.000 0.266 202 L C -2.153 174.779 176.870 0.103 0.000 0.978 202 L CA -1.665 53.202 54.840 0.044 0.000 0.822 202 L CB 1.494 43.539 42.059 -0.023 0.000 1.310 202 L HN 0.141 nan 8.230 nan 0.000 0.409 203 F N 3.863 123.781 119.950 -0.052 0.000 2.730 203 F HA 0.609 5.137 4.527 0.001 0.000 0.335 203 F C -0.862 174.896 175.800 -0.070 0.000 1.212 203 F CA 0.010 57.970 58.000 -0.067 0.000 1.016 203 F CB 1.476 40.428 39.000 -0.079 0.000 1.290 203 F HN 0.661 nan 8.300 nan 0.000 0.495 204 Q N 5.162 124.860 119.800 -0.170 0.000 2.389 204 Q HA 0.667 5.008 4.340 0.001 0.000 0.277 204 Q C -1.963 173.947 176.000 -0.150 0.000 1.082 204 Q CA -1.280 54.479 55.803 -0.074 0.000 0.810 204 Q CB 3.578 32.264 28.738 -0.087 0.000 1.374 204 Q HN 0.643 nan 8.270 nan 0.000 0.422 205 L N 2.181 123.379 121.223 -0.042 0.000 2.409 205 L HA 0.550 4.891 4.340 0.001 0.000 0.272 205 L C -1.725 175.125 176.870 -0.033 0.000 0.980 205 L CA -0.137 54.677 54.840 -0.043 0.000 0.826 205 L CB 1.774 43.844 42.059 0.018 0.000 1.268 205 L HN 0.767 nan 8.230 nan 0.000 0.407 206 N N 3.494 122.170 118.700 -0.041 0.000 2.319 206 N HA 0.954 5.695 4.740 0.001 0.000 0.305 206 N C 0.109 175.605 175.510 -0.024 0.000 1.103 206 N CA -0.045 52.985 53.050 -0.034 0.000 0.815 206 N CB 2.198 40.660 38.487 -0.042 0.000 1.288 206 N HN 1.024 nan 8.380 nan 0.000 0.493 207 G N -0.129 108.660 108.800 -0.019 0.000 2.501 207 G HA2 0.112 4.073 3.960 0.001 0.000 0.213 207 G HA3 0.112 4.073 3.960 0.001 0.000 0.213 207 G C -0.978 173.922 174.900 -0.001 0.000 1.158 207 G CA -0.185 44.910 45.100 -0.008 0.000 1.079 207 G HN 1.282 nan 8.290 nan 0.000 0.586 208 S N -0.631 115.076 115.700 0.011 0.000 2.562 208 S HA 0.743 5.214 4.470 0.001 0.000 0.274 208 S C -0.755 173.864 174.600 0.032 0.000 1.160 208 S CA 0.073 58.281 58.200 0.015 0.000 0.933 208 S CB 0.896 64.104 63.200 0.013 0.000 1.100 208 S HN 0.888 nan 8.310 nan 0.000 0.468 209 M N 2.817 122.439 119.600 0.037 0.000 2.520 209 M HA 0.345 4.825 4.480 0.001 0.000 0.280 209 M C -0.289 176.048 176.300 0.061 0.000 1.232 209 M CA -0.671 54.669 55.300 0.066 0.000 0.892 209 M CB 2.604 35.275 32.600 0.118 0.000 1.728 209 M HN 0.787 nan 8.290 nan 0.000 0.475 210 T N -1.595 113.004 114.554 0.075 0.000 2.899 210 T HA 0.326 4.677 4.350 0.001 0.000 0.295 210 T C -2.244 172.531 174.700 0.124 0.000 1.033 210 T CA -1.341 60.802 62.100 0.072 0.000 1.084 210 T CB 0.648 69.554 68.868 0.064 0.000 0.979 210 T HN 0.343 nan 8.240 nan 0.000 0.532 211 P HA -0.101 nan 4.420 nan 0.000 0.216 211 P C 1.076 178.539 177.300 0.272 0.000 1.150 211 P CA 1.039 64.253 63.100 0.190 0.000 0.843 211 P CB 0.018 31.783 31.700 0.107 0.000 0.787 212 D N -0.565 119.931 120.400 0.160 0.000 2.097 212 D HA -0.159 4.482 4.640 0.001 0.000 0.195 212 D C 1.931 178.305 176.300 0.124 0.000 0.989 212 D CA 1.168 55.243 54.000 0.125 0.000 0.827 212 D CB -0.527 40.321 40.800 0.080 0.000 0.966 212 D HN 0.306 nan 8.370 nan 0.000 0.456 213 E N -0.343 119.935 120.200 0.129 0.000 2.051 213 E HA -0.173 4.178 4.350 0.001 0.000 0.192 213 E C 1.979 178.670 176.600 0.152 0.000 0.991 213 E CA 0.572 57.042 56.400 0.117 0.000 0.799 213 E CB -0.268 29.495 29.700 0.105 0.000 0.748 213 E HN 0.288 nan 8.360 nan 0.000 0.449 214 F N 1.813 121.804 119.950 0.067 0.000 2.091 214 F HA -0.234 4.293 4.527 0.001 0.000 0.299 214 F C 2.227 178.122 175.800 0.159 0.000 1.103 214 F CA 1.659 59.712 58.000 0.089 0.000 1.228 214 F CB -0.073 38.967 39.000 0.067 0.000 0.984 214 F HN -0.216 nan 8.300 nan 0.000 0.477 215 R N -0.076 120.342 120.500 -0.138 0.000 2.075 215 R HA -0.143 4.197 4.340 0.001 0.000 0.232 215 R C 2.410 178.671 176.300 -0.064 0.000 1.126 215 R CA 1.825 57.819 56.100 -0.177 0.000 0.963 215 R CB -0.365 29.941 30.300 0.010 0.000 0.858 215 R HN 0.484 nan 8.270 nan 0.000 0.435 216 Q N -0.452 119.344 119.800 -0.008 0.000 2.020 216 Q HA -0.146 4.195 4.340 0.001 0.000 0.202 216 Q C 2.187 178.194 176.000 0.012 0.000 0.982 216 Q CA 1.726 57.532 55.803 0.005 0.000 0.838 216 Q CB -0.163 28.589 28.738 0.024 0.000 0.899 216 Q HN 0.362 nan 8.270 nan 0.000 0.423 217 A N 0.703 123.537 122.820 0.024 0.000 1.908 217 A HA -0.209 4.112 4.320 0.001 0.000 0.218 217 A C 1.887 179.521 177.584 0.083 0.000 1.181 217 A CA 1.168 53.229 52.037 0.039 0.000 0.627 217 A CB -0.806 18.218 19.000 0.041 0.000 0.818 217 A HN 0.421 nan 8.150 nan 0.000 0.445 218 F N 1.566 121.414 119.950 -0.171 0.000 2.095 218 F HA -0.186 4.342 4.527 0.002 0.000 0.298 218 F C 1.800 177.541 175.800 -0.099 0.000 1.104 218 F CA 1.871 59.776 58.000 -0.158 0.000 1.232 218 F CB -0.742 38.058 39.000 -0.333 0.000 0.987 218 F HN 0.286 nan 8.300 nan 0.000 0.475 219 D N 0.086 120.455 120.400 -0.050 0.000 2.149 219 D HA -0.177 4.464 4.640 0.001 0.000 0.198 219 D C 2.352 178.615 176.300 -0.061 0.000 0.990 219 D CA 1.077 54.999 54.000 -0.129 0.000 0.839 219 D CB -0.589 40.152 40.800 -0.097 0.000 0.948 219 D HN 0.291 nan 8.370 nan 0.000 0.460 220 L N 0.903 122.120 121.223 -0.009 0.000 2.056 220 L HA -0.039 4.302 4.340 0.001 0.000 0.207 220 L C 2.169 179.047 176.870 0.013 0.000 1.078 220 L CA 1.587 56.429 54.840 0.004 0.000 0.749 220 L CB -0.786 41.283 42.059 0.016 0.000 0.901 220 L HN -0.037 nan 8.230 nan 0.000 0.433 221 A N -1.156 121.687 122.820 0.039 0.000 1.908 221 A HA -0.181 4.140 4.320 0.001 0.000 0.218 221 A C 2.278 179.876 177.584 0.025 0.000 1.181 221 A CA 2.082 54.148 52.037 0.048 0.000 0.627 221 A CB -1.135 17.926 19.000 0.102 0.000 0.818 221 A HN 0.303 nan 8.150 nan 0.000 0.445 222 V N 0.368 120.276 119.914 -0.010 0.000 2.287 222 V HA -0.307 3.814 4.120 0.001 0.000 0.248 222 V C 2.481 178.552 176.094 -0.038 0.000 1.053 222 V CA 2.394 64.661 62.300 -0.055 0.000 1.027 222 V CB -0.696 31.039 31.823 -0.147 0.000 0.646 222 V HN 0.556 nan 8.190 nan 0.000 0.447 223 K N 0.177 120.559 120.400 -0.030 0.000 2.057 223 K HA -0.132 4.189 4.320 0.001 0.000 0.207 223 K C 2.283 178.884 176.600 0.003 0.000 1.049 223 K CA 1.548 57.827 56.287 -0.013 0.000 0.931 223 K CB -0.729 31.767 32.500 -0.007 0.000 0.714 223 K HN 0.564 nan 8.250 nan 0.000 0.440 224 G N 1.928 110.735 108.800 0.010 0.000 2.459 224 G HA2 -0.249 3.712 3.960 0.001 0.000 0.217 224 G HA3 -0.249 3.712 3.960 0.001 0.000 0.217 224 G C 1.569 176.477 174.900 0.014 0.000 1.183 224 G CA 0.778 45.890 45.100 0.020 0.000 0.776 224 G HN 0.140 nan 8.290 nan 0.000 0.552 225 I N 1.172 121.748 120.570 0.010 0.000 2.194 225 I HA -0.237 3.934 4.170 0.001 0.000 0.246 225 I C 2.513 178.648 176.117 0.031 0.000 1.093 225 I CA 1.039 62.346 61.300 0.012 0.000 1.355 225 I CB -0.172 37.822 38.000 -0.009 0.000 1.046 225 I HN 0.101 nan 8.210 nan 0.000 0.413 226 N N 0.693 119.403 118.700 0.017 0.000 2.166 226 N HA -0.110 4.631 4.740 0.001 0.000 0.186 226 N C 1.887 177.435 175.510 0.062 0.000 1.019 226 N CA 1.347 54.429 53.050 0.053 0.000 0.856 226 N CB -0.231 38.268 38.487 0.021 0.000 0.993 226 N HN 0.380 nan 8.380 nan 0.000 0.426 227 I N 0.921 121.491 120.570 0.000 0.000 2.202 227 I HA -0.197 3.974 4.170 0.001 0.000 0.242 227 I C 1.981 178.014 176.117 -0.141 0.000 1.091 227 I CA 0.820 62.068 61.300 -0.086 0.000 1.368 227 I CB -0.174 37.761 38.000 -0.107 0.000 1.058 227 I HN 0.010 nan 8.210 nan 0.000 0.410 228 I N -0.305 120.230 120.570 -0.059 0.000 2.208 228 I HA -0.350 3.821 4.170 0.001 0.000 0.245 228 I C 2.613 178.769 176.117 0.064 0.000 1.097 228 I CA 1.550 62.847 61.300 -0.005 0.000 1.363 228 I CB -0.527 37.527 38.000 0.090 0.000 1.051 228 I HN 0.213 nan 8.210 nan 0.000 0.413 229 Y N 2.450 122.728 120.300 -0.037 0.000 2.165 229 Y HA -0.285 4.265 4.550 0.001 0.000 0.286 229 Y C 2.413 178.291 175.900 -0.035 0.000 1.155 229 Y CA 1.643 59.731 58.100 -0.019 0.000 1.164 229 Y CB -0.500 37.949 38.460 -0.018 0.000 0.978 229 Y HN 0.216 nan 8.280 nan 0.000 0.513 230 N N 0.326 118.973 118.700 -0.089 0.000 2.205 230 N HA -0.177 4.564 4.740 0.001 0.000 0.186 230 N C 1.930 177.328 175.510 -0.187 0.000 1.015 230 N CA 1.651 54.594 53.050 -0.178 0.000 0.862 230 N CB -0.519 37.909 38.487 -0.099 0.000 0.986 230 N HN 0.424 nan 8.380 nan 0.000 0.429 231 L N 1.200 122.317 121.223 -0.178 0.000 2.109 231 L HA -0.077 4.264 4.340 0.001 0.000 0.207 231 L C 2.170 178.958 176.870 -0.138 0.000 1.086 231 L CA 0.961 55.694 54.840 -0.178 0.000 0.760 231 L CB -0.338 41.577 42.059 -0.240 0.000 0.910 231 L HN 0.140 nan 8.230 nan 0.000 0.437 232 E N -0.037 120.106 120.200 -0.096 0.000 2.058 232 E HA -0.221 4.130 4.350 0.001 0.000 0.194 232 E C 2.359 178.884 176.600 -0.127 0.000 0.997 232 E CA 0.917 57.284 56.400 -0.055 0.000 0.801 232 E CB -0.083 29.636 29.700 0.030 0.000 0.746 232 E HN 0.340 nan 8.360 nan 0.000 0.450 233 R N 0.742 121.096 120.500 -0.244 0.000 2.091 233 R HA -0.172 4.169 4.340 0.001 0.000 0.238 233 R C 2.315 178.533 176.300 -0.135 0.000 1.136 233 R CA 1.199 57.159 56.100 -0.234 0.000 0.959 233 R CB -0.231 29.872 30.300 -0.329 0.000 0.856 233 R HN 0.285 nan 8.270 nan 0.000 0.437 234 E N 0.072 120.198 120.200 -0.123 0.000 2.107 234 E HA -0.119 4.232 4.350 0.001 0.000 0.191 234 E C 1.823 178.385 176.600 -0.063 0.000 0.982 234 E CA 0.891 57.243 56.400 -0.081 0.000 0.809 234 E CB 0.035 29.691 29.700 -0.073 0.000 0.756 234 E HN 0.313 nan 8.360 nan 0.000 0.459 235 A N 0.877 123.650 122.820 -0.078 0.000 2.024 235 A HA -0.169 4.152 4.320 0.001 0.000 0.220 235 A C 2.040 179.606 177.584 -0.030 0.000 1.164 235 A CA 0.859 52.858 52.037 -0.063 0.000 0.643 235 A CB -0.397 18.550 19.000 -0.089 0.000 0.806 235 A HN 0.258 nan 8.150 nan 0.000 0.451 236 L N -0.563 120.638 121.223 -0.036 0.000 2.093 236 L HA -0.091 4.250 4.340 0.001 0.000 0.208 236 L C 2.302 179.164 176.870 -0.013 0.000 1.085 236 L CA 2.006 56.834 54.840 -0.020 0.000 0.755 236 L CB -0.425 41.615 42.059 -0.031 0.000 0.904 236 L HN 0.345 nan 8.230 nan 0.000 0.435 237 K N -1.303 119.086 120.400 -0.019 0.000 2.021 237 K HA -0.024 4.297 4.320 0.001 0.000 0.205 237 K C 1.998 178.600 176.600 0.003 0.000 1.047 237 K CA 1.473 57.754 56.287 -0.010 0.000 0.943 237 K CB -0.184 32.306 32.500 -0.016 0.000 0.725 237 K HN 0.382 nan 8.250 nan 0.000 0.439 238 S N -0.035 115.670 115.700 0.008 0.000 2.524 238 S HA 0.139 4.610 4.470 0.001 0.000 0.216 238 S C 0.636 175.270 174.600 0.056 0.000 0.987 238 S CA 0.251 58.469 58.200 0.031 0.000 0.909 238 S CB 0.308 63.531 63.200 0.038 0.000 0.781 238 S HN 0.150 nan 8.310 nan 0.000 0.521 239 K N -1.316 119.111 120.400 0.045 0.000 3.584 239 K HA -0.195 4.126 4.320 0.001 0.000 0.300 239 K C -0.614 176.065 176.600 0.132 0.000 1.285 239 K CA 1.678 58.005 56.287 0.065 0.000 1.008 239 K CB -1.871 30.664 32.500 0.059 0.000 1.271 239 K HN 0.731 nan 8.250 nan 0.000 0.447 240 Y N -0.893 119.390 120.300 -0.029 0.000 2.399 240 Y HA 0.550 5.101 4.550 0.001 0.000 0.327 240 Y C -1.510 174.368 175.900 -0.037 0.000 1.111 240 Y CA -0.950 57.130 58.100 -0.034 0.000 1.047 240 Y CB 1.807 40.253 38.460 -0.024 0.000 1.259 240 Y HN -0.225 nan 8.280 nan 0.000 0.434 241 V N 5.945 125.498 119.914 -0.601 0.000 2.668 241 V HA 0.422 4.543 4.120 0.001 0.000 0.304 241 V C -1.077 174.715 176.094 -0.504 0.000 1.071 241 V CA -0.810 61.249 62.300 -0.402 0.000 0.894 241 V CB 2.088 33.771 31.823 -0.233 0.000 1.008 241 V HN 0.780 nan 8.190 nan 0.000 0.425 242 E N 3.419 123.453 120.200 -0.276 0.000 2.212 242 E HA 0.637 4.988 4.350 0.001 0.000 0.268 242 E C -1.751 174.879 176.600 0.050 0.000 0.902 242 E CA -0.626 55.691 56.400 -0.140 0.000 0.779 242 E CB 2.927 32.583 29.700 -0.073 0.000 1.172 242 E HN 0.508 nan 8.360 nan 0.000 0.409 243 F N 1.640 121.521 119.950 -0.114 0.000 2.617 243 F HA 0.411 4.938 4.527 0.001 0.000 0.325 243 F C -0.427 175.348 175.800 -0.042 0.000 1.179 243 F CA -0.573 57.386 58.000 -0.068 0.000 0.965 243 F CB 0.620 39.578 39.000 -0.070 0.000 1.232 243 F HN 0.387 nan 8.300 nan 0.000 0.461 244 K N 4.259 124.336 120.400 -0.538 0.000 2.237 244 K HA 0.304 4.625 4.320 0.001 0.000 0.270 244 K C 0.145 176.364 176.600 -0.635 0.000 1.015 244 K CA -0.376 55.654 56.287 -0.429 0.000 0.949 244 K CB 0.195 32.516 32.500 -0.297 0.000 0.976 244 K HN 0.824 nan 8.250 nan 0.000 0.472 245 E N 1.207 121.242 120.200 -0.274 0.000 2.653 245 E HA 0.000 4.351 4.350 0.001 0.000 0.264 245 E C 0.145 176.631 176.600 -0.190 0.000 0.949 245 E CA 1.333 57.645 56.400 -0.146 0.000 0.953 245 E CB 0.121 29.789 29.700 -0.054 0.000 0.925 245 E HN 0.721 nan 8.360 nan 0.000 0.475 246 E N 0.637 120.811 120.200 -0.044 0.000 2.409 246 E HA 0.369 4.719 4.350 0.001 0.000 0.280 246 E C -0.646 176.013 176.600 0.099 0.000 1.079 246 E CA -0.984 55.419 56.400 0.005 0.000 0.840 246 E CB 0.370 30.037 29.700 -0.054 0.000 1.309 246 E HN 0.419 nan 8.360 nan 0.000 0.447 247 G N 1.037 109.876 108.800 0.066 0.000 2.380 247 G HA2 0.321 4.282 3.960 0.001 0.000 0.242 247 G HA3 0.321 4.282 3.960 0.001 0.000 0.242 247 G C 0.237 175.188 174.900 0.084 0.000 1.298 247 G CA -0.265 44.874 45.100 0.065 0.000 0.878 247 G HN 0.301 nan 8.290 nan 0.000 0.542 248 V N 0.000 119.957 119.914 0.071 0.000 2.409 248 V HA 0.000 4.121 4.120 0.001 0.000 0.244 248 V CA 0.000 62.337 62.300 0.061 0.000 1.235 248 V CB 0.000 31.850 31.823 0.046 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556