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 2je6_1_B 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 NETEAMWGEA DMPIAMMPSL NQVTLFQLNG DATA SEQUENCE SMTPDEFRQA FDLAVKGINI IYNLEREALK SKYV 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 0.000 176.478 176.600 -0.203 0.000 1.382 8 E CA 0.000 56.449 56.400 0.082 0.000 0.976 8 E CB 0.000 29.894 29.700 0.323 0.000 0.812 9 R N 1.167 121.228 120.500 -0.732 0.000 2.043 9 R HA 0.393 4.732 4.340 -0.002 0.000 0.221 9 R C -0.619 175.292 176.300 -0.649 0.000 1.196 9 R CA 1.687 57.287 56.100 -0.833 0.000 0.949 9 R CB -2.082 27.447 30.300 -1.285 0.000 0.838 9 R HN 0.589 nan 8.270 nan 0.000 0.446 10 P HA 0.287 nan 4.420 nan 0.000 0.277 10 P C -1.231 175.896 177.300 -0.288 0.000 1.240 10 P CA -0.685 62.148 63.100 -0.445 0.000 0.798 10 P CB 0.989 32.442 31.700 -0.412 0.000 0.979 11 K N 1.276 121.573 120.400 -0.171 0.000 2.416 11 K HA 0.108 4.427 4.320 -0.002 0.000 0.283 11 K C 0.857 177.412 176.600 -0.074 0.000 1.037 11 K CA 0.318 56.545 56.287 -0.101 0.000 0.995 11 K CB -0.329 32.128 32.500 -0.072 0.000 0.938 11 K HN 0.383 nan 8.250 nan 0.000 0.475 12 L N 3.883 125.081 121.223 -0.041 0.000 2.408 12 L HA 0.234 4.573 4.340 -0.002 0.000 0.215 12 L C 0.296 177.167 176.870 0.000 0.000 1.081 12 L CA -0.004 54.832 54.840 -0.007 0.000 0.840 12 L CB 0.162 42.238 42.059 0.028 0.000 1.002 12 L HN 0.502 nan 8.230 nan 0.000 0.468 13 I N 1.529 122.096 120.570 -0.005 0.000 2.389 13 I HA 0.314 4.483 4.170 -0.002 0.000 0.288 13 I C -0.014 176.097 176.117 -0.010 0.000 0.999 13 I CA -0.371 60.928 61.300 -0.003 0.000 1.129 13 I CB 1.618 39.619 38.000 0.001 0.000 1.288 13 I HN -0.006 nan 8.210 nan 0.000 0.444 14 L N 3.529 124.747 121.223 -0.009 0.000 2.469 14 L HA 0.420 4.759 4.340 -0.002 0.000 0.253 14 L C 1.749 178.613 176.870 -0.009 0.000 1.143 14 L CA -0.165 54.668 54.840 -0.012 0.000 0.804 14 L CB 0.366 42.419 42.059 -0.011 0.000 1.214 14 L HN 0.700 nan 8.230 nan 0.000 0.476 15 D N -0.201 120.193 120.400 -0.010 0.000 2.264 15 D HA -0.170 4.469 4.640 -0.002 0.000 0.208 15 D C 1.227 177.524 176.300 -0.006 0.000 0.966 15 D CA 1.108 55.103 54.000 -0.008 0.000 0.864 15 D CB -0.527 40.268 40.800 -0.009 0.000 0.933 15 D HN 0.846 nan 8.370 nan 0.000 0.499 16 D N -1.726 118.671 120.400 -0.005 0.000 2.371 16 D HA 0.219 4.858 4.640 -0.002 0.000 0.221 16 D C 1.762 178.061 176.300 -0.002 0.000 0.986 16 D CA 0.998 54.997 54.000 -0.003 0.000 0.899 16 D CB -0.558 40.241 40.800 -0.002 0.000 0.902 16 D HN 0.759 nan 8.370 nan 0.000 0.530 17 G N -0.211 108.588 108.800 -0.002 0.000 2.159 17 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.256 17 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.256 17 G C 0.202 175.103 174.900 0.001 0.000 0.977 17 G CA 0.354 45.453 45.100 -0.001 0.000 0.652 17 G HN 0.492 nan 8.290 nan 0.000 0.531 18 K N -0.344 120.056 120.400 0.001 0.000 2.168 18 K HA 0.673 4.992 4.320 -0.002 0.000 0.239 18 K C 0.868 177.471 176.600 0.004 0.000 0.999 18 K CA -0.901 55.388 56.287 0.004 0.000 0.900 18 K CB 1.090 33.592 32.500 0.004 0.000 1.111 18 K HN 0.210 nan 8.250 nan 0.000 0.452 19 R N -0.346 120.159 120.500 0.008 0.000 2.541 19 R HA 0.080 4.419 4.340 -0.002 0.000 0.263 19 R C 1.524 177.829 176.300 0.010 0.000 1.112 19 R CA -0.073 56.033 56.100 0.011 0.000 1.170 19 R CB 0.396 30.706 30.300 0.017 0.000 1.167 19 R HN 0.803 nan 8.270 nan 0.000 0.582 20 T N -2.333 112.229 114.554 0.012 0.000 2.881 20 T HA -0.157 4.192 4.350 -0.002 0.000 0.270 20 T C 0.963 175.672 174.700 0.014 0.000 1.068 20 T CA 1.531 63.636 62.100 0.009 0.000 1.131 20 T CB -0.284 68.591 68.868 0.013 0.000 0.871 20 T HN 0.736 nan 8.240 nan 0.000 0.479 21 D N 0.318 120.729 120.400 0.019 0.000 2.342 21 D HA 0.317 4.956 4.640 -0.002 0.000 0.221 21 D C 1.531 177.840 176.300 0.016 0.000 1.101 21 D CA 0.238 54.250 54.000 0.019 0.000 0.837 21 D CB -0.534 40.281 40.800 0.026 0.000 0.938 21 D HN 0.556 nan 8.370 nan 0.000 0.508 22 G N 0.274 109.081 108.800 0.012 0.000 2.176 22 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.253 22 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.253 22 G C 0.369 175.276 174.900 0.011 0.000 0.979 22 G CA -0.128 44.978 45.100 0.010 0.000 0.641 22 G HN 0.445 nan 8.290 nan 0.000 0.530 23 R N 0.623 121.131 120.500 0.014 0.000 2.531 23 R HA 0.468 4.807 4.340 -0.002 0.000 0.273 23 R C 0.610 176.917 176.300 0.013 0.000 1.070 23 R CA -0.297 55.812 56.100 0.015 0.000 1.112 23 R CB 0.620 30.931 30.300 0.019 0.000 1.049 23 R HN 0.223 nan 8.270 nan 0.000 0.508 24 K N 2.096 122.503 120.400 0.012 0.000 2.168 24 K HA 0.084 4.403 4.320 -0.002 0.000 0.258 24 K C -1.677 174.930 176.600 0.011 0.000 1.010 24 K CA -1.519 54.773 56.287 0.010 0.000 0.929 24 K CB 0.498 33.003 32.500 0.008 0.000 0.998 24 K HN 0.271 nan 8.250 nan 0.000 0.479 25 P HA -0.199 nan 4.420 nan 0.000 0.217 25 P C 0.172 177.478 177.300 0.009 0.000 1.148 25 P CA 1.416 64.522 63.100 0.009 0.000 0.828 25 P CB 0.091 31.794 31.700 0.005 0.000 0.783 26 D N -1.434 118.971 120.400 0.008 0.000 2.427 26 D HA 0.018 4.657 4.640 -0.002 0.000 0.224 26 D C 0.090 176.399 176.300 0.015 0.000 1.157 26 D CA -0.146 53.860 54.000 0.010 0.000 0.828 26 D CB -0.546 40.258 40.800 0.006 0.000 0.974 26 D HN 0.204 nan 8.370 nan 0.000 0.498 27 E N 0.680 120.890 120.200 0.017 0.000 2.171 27 E HA 0.375 4.724 4.350 -0.002 0.000 0.271 27 E C -0.501 176.115 176.600 0.027 0.000 0.916 27 E CA -0.765 55.647 56.400 0.021 0.000 0.774 27 E CB 1.379 31.090 29.700 0.019 0.000 1.128 27 E HN 0.085 nan 8.360 nan 0.000 0.403 28 L N 3.685 124.928 121.223 0.033 0.000 2.436 28 L HA 0.371 4.710 4.340 -0.002 0.000 0.265 28 L C 0.966 177.861 176.870 0.042 0.000 1.168 28 L CA -0.496 54.369 54.840 0.042 0.000 0.815 28 L CB 0.616 42.707 42.059 0.053 0.000 1.109 28 L HN 0.554 nan 8.230 nan 0.000 0.462 29 R N 0.519 121.048 120.500 0.050 0.000 2.774 29 R HA 0.154 4.493 4.340 -0.002 0.000 0.269 29 R C 0.178 176.508 176.300 0.050 0.000 1.068 29 R CA -0.385 55.744 56.100 0.049 0.000 1.180 29 R CB 0.477 30.811 30.300 0.057 0.000 1.077 29 R HN 0.759 nan 8.270 nan 0.000 0.513 30 S N 0.911 116.634 115.700 0.038 0.000 2.576 30 S HA 0.334 4.803 4.470 -0.002 0.000 0.276 30 S C 0.224 174.839 174.600 0.025 0.000 1.339 30 S CA -0.572 57.643 58.200 0.025 0.000 1.039 30 S CB 0.545 63.752 63.200 0.012 0.000 0.902 30 S HN 0.398 nan 8.310 nan 0.000 0.516 31 I N 1.371 121.937 120.570 -0.006 0.000 2.509 31 I HA 0.535 4.704 4.170 -0.002 0.000 0.293 31 I C -0.159 175.872 176.117 -0.143 0.000 1.020 31 I CA -0.600 60.661 61.300 -0.064 0.000 1.088 31 I CB 2.159 40.130 38.000 -0.049 0.000 1.267 31 I HN 0.688 nan 8.210 nan 0.000 0.430 32 K N 6.743 127.005 120.400 -0.230 0.000 2.513 32 K HA 0.685 5.004 4.320 -0.002 0.000 0.251 32 K C -1.819 174.574 176.600 -0.344 0.000 0.939 32 K CA -0.496 55.660 56.287 -0.217 0.000 0.793 32 K CB 2.093 34.526 32.500 -0.113 0.000 1.241 32 K HN 0.530 nan 8.250 nan 0.000 0.431 33 I N 3.147 123.539 120.570 -0.296 0.000 2.498 33 I HA 0.315 4.484 4.170 -0.002 0.000 0.290 33 I C -0.855 175.184 176.117 -0.130 0.000 1.032 33 I CA -0.653 60.478 61.300 -0.283 0.000 1.073 33 I CB 2.224 40.041 38.000 -0.306 0.000 1.251 33 I HN 0.570 nan 8.210 nan 0.000 0.426 34 E N 6.484 126.640 120.200 -0.074 0.000 2.266 34 E HA 0.720 5.069 4.350 -0.002 0.000 0.268 34 E C -1.419 175.172 176.600 -0.015 0.000 0.879 34 E CA -0.784 55.592 56.400 -0.041 0.000 0.762 34 E CB 3.114 32.797 29.700 -0.028 0.000 1.199 34 E HN 0.347 nan 8.360 nan 0.000 0.422 35 L N 0.488 121.700 121.223 -0.018 0.000 2.341 35 L HA 0.620 4.959 4.340 -0.002 0.000 0.267 35 L C 0.753 177.615 176.870 -0.014 0.000 1.009 35 L CA -0.517 54.319 54.840 -0.006 0.000 0.819 35 L CB 1.913 43.969 42.059 -0.004 0.000 1.323 35 L HN 0.849 nan 8.230 nan 0.000 0.425 36 G N 1.304 110.098 108.800 -0.010 0.000 2.246 36 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.273 36 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.273 36 G C 0.426 175.318 174.900 -0.014 0.000 1.055 36 G CA 0.334 45.424 45.100 -0.017 0.000 0.851 36 G HN 0.419 nan 8.290 nan 0.000 0.500 37 V N -0.611 119.299 119.914 -0.007 0.000 2.951 37 V HA 0.231 4.350 4.120 -0.002 0.000 0.255 37 V C 1.497 177.592 176.094 0.002 0.000 1.088 37 V CA 1.479 63.779 62.300 -0.001 0.000 1.109 37 V CB -0.041 31.787 31.823 0.009 0.000 0.724 37 V HN 0.468 nan 8.190 nan 0.000 0.471 38 L N -0.457 120.765 121.223 -0.001 0.000 2.346 38 L HA 0.515 4.854 4.340 -0.002 0.000 0.276 38 L C 1.254 178.122 176.870 -0.003 0.000 1.006 38 L CA -0.200 54.642 54.840 0.003 0.000 0.817 38 L CB 1.488 43.550 42.059 0.005 0.000 1.272 38 L HN 0.007 nan 8.230 nan 0.000 0.421 39 K N 1.506 121.912 120.400 0.010 0.000 2.076 39 K HA -0.064 4.255 4.320 -0.002 0.000 0.204 39 K C 1.336 177.949 176.600 0.023 0.000 1.051 39 K CA 1.371 57.665 56.287 0.012 0.000 0.949 39 K CB -0.526 31.984 32.500 0.017 0.000 0.726 39 K HN 0.680 nan 8.250 nan 0.000 0.443 40 N N 0.587 119.317 118.700 0.051 0.000 2.171 40 N HA 0.059 4.798 4.740 -0.002 0.000 0.184 40 N C 1.089 176.645 175.510 0.077 0.000 1.021 40 N CA 0.908 54.024 53.050 0.109 0.000 0.854 40 N CB -0.549 38.046 38.487 0.180 0.000 0.994 40 N HN 0.565 nan 8.380 nan 0.000 0.426 41 A N 1.410 124.178 122.820 -0.086 0.000 2.531 41 A HA -0.013 4.306 4.320 -0.002 0.000 0.236 41 A C 0.814 178.205 177.584 -0.321 0.000 1.062 41 A CA -0.061 51.674 52.037 -0.505 0.000 0.760 41 A CB 0.226 19.007 19.000 -0.365 0.000 0.995 41 A HN 0.117 nan 8.150 nan 0.000 0.501 42 D N 1.248 121.400 120.400 -0.414 0.000 2.178 42 D HA 0.058 4.697 4.640 -0.002 0.000 0.201 42 D C 0.967 177.185 176.300 -0.136 0.000 0.980 42 D CA 2.021 55.913 54.000 -0.179 0.000 0.842 42 D CB 0.073 40.796 40.800 -0.128 0.000 0.948 42 D HN 0.739 nan 8.370 nan 0.000 0.472 43 G N -1.100 107.596 108.800 -0.173 0.000 2.690 43 G HA2 0.535 4.494 3.960 -0.002 0.000 0.293 43 G HA3 0.535 4.494 3.960 -0.002 0.000 0.293 43 G C -1.239 173.606 174.900 -0.092 0.000 1.399 43 G CA -0.337 44.706 45.100 -0.095 0.000 0.890 43 G HN 0.111 nan 8.290 nan 0.000 0.485 44 S N -1.296 114.380 115.700 -0.041 0.000 2.588 44 S HA 0.950 5.419 4.470 -0.002 0.000 0.269 44 S C -0.703 173.907 174.600 0.016 0.000 1.157 44 S CA -0.204 57.987 58.200 -0.015 0.000 0.824 44 S CB 1.731 64.919 63.200 -0.020 0.000 1.126 44 S HN 2.480 nan 8.310 nan 0.000 0.464 45 A N 0.850 123.694 122.820 0.039 0.000 2.594 45 A HA 0.746 5.065 4.320 -0.002 0.000 0.296 45 A C -1.616 176.016 177.584 0.079 0.000 1.061 45 A CA -0.756 51.316 52.037 0.059 0.000 0.689 45 A CB 0.912 19.965 19.000 0.089 0.000 1.280 45 A HN 0.895 nan 8.150 nan 0.000 0.406 46 I N 1.217 121.830 120.570 0.073 0.000 2.404 46 I HA 0.482 4.651 4.170 -0.002 0.000 0.293 46 I C -1.112 175.077 176.117 0.120 0.000 0.992 46 I CA -0.369 60.985 61.300 0.090 0.000 1.149 46 I CB 1.686 39.717 38.000 0.051 0.000 1.315 46 I HN 0.665 nan 8.210 nan 0.000 0.446 47 F N 5.427 125.393 119.950 0.028 0.000 2.493 47 F HA 0.439 4.964 4.527 -0.002 0.000 0.329 47 F C -0.342 175.476 175.800 0.030 0.000 1.126 47 F CA -0.363 57.654 58.000 0.029 0.000 0.937 47 F CB 1.394 40.415 39.000 0.035 0.000 1.146 47 F HN 0.406 nan 8.300 nan 0.000 0.442 48 E N 6.522 126.812 120.200 0.150 0.000 2.199 48 E HA 0.361 4.710 4.350 -0.002 0.000 0.265 48 E C -1.201 175.526 176.600 0.212 0.000 0.882 48 E CA -0.947 55.555 56.400 0.169 0.000 0.759 48 E CB 2.615 32.341 29.700 0.044 0.000 1.148 48 E HN 0.587 nan 8.360 nan 0.000 0.412 49 M N 3.094 122.854 119.600 0.267 0.000 2.053 49 M HA 0.381 4.860 4.480 -0.002 0.000 0.297 49 M C 0.239 176.615 176.300 0.126 0.000 0.921 49 M CA 0.186 55.620 55.300 0.223 0.000 0.918 49 M CB 0.875 33.641 32.600 0.277 0.000 1.499 49 M HN 0.737 nan 8.290 nan 0.000 0.422 50 G N 3.720 112.573 108.800 0.088 0.000 2.611 50 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.301 50 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.301 50 G C 0.303 175.240 174.900 0.061 0.000 1.233 50 G CA 0.392 45.530 45.100 0.063 0.000 0.993 50 G HN 0.732 nan 8.290 nan 0.000 0.553 51 N N 1.448 120.182 118.700 0.057 0.000 2.383 51 N HA 0.141 4.880 4.740 -0.002 0.000 0.192 51 N C 0.412 175.959 175.510 0.062 0.000 1.141 51 N CA 0.972 54.055 53.050 0.055 0.000 0.851 51 N CB 0.219 38.734 38.487 0.047 0.000 0.976 51 N HN 0.501 nan 8.380 nan 0.000 0.465 52 T N 1.050 115.648 114.554 0.074 0.000 2.771 52 T HA 0.242 4.591 4.350 -0.002 0.000 0.291 52 T C 0.218 174.981 174.700 0.105 0.000 0.954 52 T CA -0.267 61.880 62.100 0.079 0.000 1.045 52 T CB 1.619 70.531 68.868 0.074 0.000 0.917 52 T HN -0.001 nan 8.240 nan 0.000 0.484 53 K N 1.887 122.341 120.400 0.091 0.000 2.507 53 K HA 0.693 5.012 4.320 -0.002 0.000 0.251 53 K C -1.556 175.095 176.600 0.085 0.000 0.943 53 K CA -0.708 55.642 56.287 0.105 0.000 0.794 53 K CB 1.480 34.031 32.500 0.086 0.000 1.188 53 K HN 0.672 nan 8.250 nan 0.000 0.428 54 A N 4.627 127.513 122.820 0.110 0.000 2.401 54 A HA 0.674 4.993 4.320 -0.002 0.000 0.310 54 A C -1.360 176.283 177.584 0.098 0.000 1.075 54 A CA -0.914 51.171 52.037 0.081 0.000 0.746 54 A CB 1.039 20.085 19.000 0.076 0.000 1.277 54 A HN 0.824 nan 8.150 nan 0.000 0.425 55 I N 1.066 121.680 120.570 0.073 0.000 2.530 55 I HA 0.760 4.929 4.170 -0.002 0.000 0.297 55 I C -0.089 176.076 176.117 0.081 0.000 1.011 55 I CA -0.598 60.749 61.300 0.078 0.000 1.107 55 I CB 1.752 39.792 38.000 0.067 0.000 1.285 55 I HN 0.816 nan 8.210 nan 0.000 0.436 56 A N 5.780 128.651 122.820 0.085 0.000 2.401 56 A HA 0.951 5.270 4.320 -0.002 0.000 0.310 56 A C -1.266 176.363 177.584 0.076 0.000 1.075 56 A CA -0.473 51.618 52.037 0.090 0.000 0.746 56 A CB 1.661 20.707 19.000 0.077 0.000 1.277 56 A HN 0.927 nan 8.150 nan 0.000 0.425 57 A N 0.936 123.820 122.820 0.107 0.000 2.393 57 A HA 0.725 5.044 4.320 -0.002 0.000 0.306 57 A C -1.150 176.458 177.584 0.040 0.000 1.050 57 A CA -0.461 51.611 52.037 0.057 0.000 0.724 57 A CB 1.473 20.546 19.000 0.123 0.000 1.248 57 A HN 1.247 nan 8.150 nan 0.000 0.424 58 V N 1.975 121.808 119.914 -0.135 0.000 2.604 58 V HA 0.542 4.661 4.120 -0.002 0.000 0.305 58 V C -1.413 174.476 176.094 -0.342 0.000 1.043 58 V CA -0.362 61.852 62.300 -0.142 0.000 0.888 58 V CB 1.513 33.273 31.823 -0.105 0.000 0.995 58 V HN 0.803 nan 8.190 nan 0.000 0.429 59 Y N 2.270 122.585 120.300 0.025 0.000 2.361 59 Y HA 0.831 5.380 4.550 -0.002 0.000 0.337 59 Y C 0.599 176.475 175.900 -0.039 0.000 0.965 59 Y CA 0.177 58.292 58.100 0.024 0.000 1.091 59 Y CB 2.407 40.925 38.460 0.096 0.000 1.182 59 Y HN 0.941 nan 8.280 nan 0.000 0.450 60 G N 2.257 111.095 108.800 0.064 0.000 2.351 60 G HA2 0.214 4.173 3.960 -0.002 0.000 0.279 60 G HA3 0.214 4.173 3.960 -0.002 0.000 0.279 60 G C -3.151 171.641 174.900 -0.179 0.000 1.297 60 G CA -1.273 43.797 45.100 -0.051 0.000 0.886 60 G HN 0.290 nan 8.290 nan 0.000 0.493 61 P HA 0.041 nan 4.420 nan 0.000 0.259 61 P C -0.582 176.617 177.300 -0.168 0.000 1.111 61 P CA 1.111 63.991 63.100 -0.367 0.000 0.758 61 P CB -0.053 31.120 31.700 -0.879 0.000 0.693 62 K N 1.710 122.062 120.400 -0.081 0.000 2.502 62 K HA 0.433 4.752 4.320 -0.002 0.000 0.257 62 K C -0.636 175.958 176.600 -0.010 0.000 0.938 62 K CA -1.016 55.253 56.287 -0.029 0.000 0.819 62 K CB 2.048 34.544 32.500 -0.007 0.000 1.333 62 K HN 0.217 nan 8.250 nan 0.000 0.434 63 E N 1.680 121.882 120.200 0.003 0.000 2.437 63 E HA -0.013 4.336 4.350 -0.002 0.000 0.263 63 E C -0.631 175.971 176.600 0.003 0.000 1.030 63 E CA 0.358 56.764 56.400 0.010 0.000 0.934 63 E CB 0.671 30.380 29.700 0.015 0.000 0.943 63 E HN 0.339 nan 8.360 nan 0.000 0.444 64 M N 2.146 121.746 119.600 0.001 0.000 2.205 64 M HA 0.160 4.639 4.480 -0.002 0.000 0.344 64 M C 1.172 177.467 176.300 -0.007 0.000 1.085 64 M CA -0.048 55.247 55.300 -0.008 0.000 1.001 64 M CB 1.049 33.638 32.600 -0.019 0.000 1.626 64 M HN 0.913 nan 8.290 nan 0.000 0.442 65 H N 3.262 122.328 119.070 -0.006 0.000 2.326 65 H HA 0.067 4.622 4.556 -0.002 0.000 0.301 65 H C -1.348 173.987 175.328 0.012 0.000 1.081 65 H CA 0.986 57.037 56.048 0.005 0.000 1.334 65 H CB -2.177 27.589 29.762 0.006 0.000 1.385 65 H HN 0.597 nan 8.280 nan 0.000 0.504 66 P HA 0.227 nan 4.420 nan 0.000 0.244 66 P C 1.166 178.415 177.300 -0.085 0.000 1.769 66 P CA 0.594 63.676 63.100 -0.031 0.000 1.102 66 P CB -0.239 31.382 31.700 -0.133 0.000 1.937 67 R N 2.613 123.132 120.500 0.031 0.000 2.133 67 R HA -0.223 4.116 4.340 -0.002 0.000 0.247 67 R C 2.052 178.366 176.300 0.023 0.000 1.151 67 R CA 2.312 58.430 56.100 0.029 0.000 0.971 67 R CB -2.319 28.017 30.300 0.060 0.000 0.866 67 R HN 0.717 nan 8.270 nan 0.000 0.447 68 H N -0.242 118.833 119.070 0.008 0.000 2.521 68 H HA 0.110 4.665 4.556 -0.002 0.000 0.286 68 H C 1.658 176.991 175.328 0.008 0.000 1.034 68 H CA 1.233 57.286 56.048 0.008 0.000 1.278 68 H CB -0.221 29.544 29.762 0.006 0.000 1.386 68 H HN 0.456 nan 8.280 nan 0.000 0.567 69 L N 1.800 122.716 121.223 -0.512 0.000 2.558 69 L HA 0.053 4.392 4.340 -0.002 0.000 0.225 69 L C 1.195 177.986 176.870 -0.133 0.000 1.128 69 L CA 0.129 54.777 54.840 -0.320 0.000 0.868 69 L CB -0.024 41.822 42.059 -0.356 0.000 1.006 69 L HN 0.208 nan 8.230 nan 0.000 0.454 70 S N 0.290 115.938 115.700 -0.088 0.000 2.645 70 S HA 0.528 4.997 4.470 -0.002 0.000 0.266 70 S C -0.376 174.216 174.600 -0.013 0.000 1.258 70 S CA -0.586 57.593 58.200 -0.035 0.000 0.990 70 S CB 1.217 64.408 63.200 -0.015 0.000 0.967 70 S HN 0.107 nan 8.310 nan 0.000 0.556 71 L N 1.481 122.705 121.223 0.001 0.000 2.346 71 L HA 0.436 4.775 4.340 -0.002 0.000 0.276 71 L C -1.542 175.337 176.870 0.015 0.000 1.006 71 L CA -2.348 52.497 54.840 0.008 0.000 0.817 71 L CB 2.397 44.461 42.059 0.008 0.000 1.272 71 L HN 0.538 nan 8.230 nan 0.000 0.421 72 P HA -0.127 nan 4.420 nan 0.000 0.221 72 P C 0.276 177.583 177.300 0.013 0.000 1.150 72 P CA 1.150 64.259 63.100 0.015 0.000 0.800 72 P CB 0.265 31.973 31.700 0.013 0.000 0.787 73 D N -2.002 118.404 120.400 0.010 0.000 2.441 73 D HA 0.090 4.729 4.640 -0.002 0.000 0.210 73 D C 0.675 176.979 176.300 0.007 0.000 1.102 73 D CA 0.010 54.013 54.000 0.004 0.000 0.840 73 D CB 0.440 41.239 40.800 -0.000 0.000 0.990 73 D HN 0.111 nan 8.370 nan 0.000 0.505 74 R N -0.182 120.330 120.500 0.020 0.000 2.739 74 R HA 0.687 5.026 4.340 -0.002 0.000 0.271 74 R C -1.004 175.329 176.300 0.055 0.000 1.010 74 R CA -0.861 55.258 56.100 0.031 0.000 0.897 74 R CB 2.231 32.544 30.300 0.022 0.000 1.236 74 R HN 0.034 nan 8.270 nan 0.000 0.466 75 A N 1.418 124.291 122.820 0.089 0.000 2.351 75 A HA 0.408 4.727 4.320 -0.002 0.000 0.257 75 A C -0.139 177.470 177.584 0.042 0.000 1.087 75 A CA -0.338 51.751 52.037 0.086 0.000 0.798 75 A CB 0.634 19.715 19.000 0.134 0.000 1.033 75 A HN 0.345 nan 8.150 nan 0.000 0.488 76 V N 3.207 123.133 119.914 0.020 0.000 2.432 76 V HA 0.217 4.336 4.120 -0.002 0.000 0.275 76 V C 0.151 176.238 176.094 -0.013 0.000 1.043 76 V CA -0.157 62.143 62.300 -0.001 0.000 0.925 76 V CB 0.923 32.738 31.823 -0.013 0.000 0.985 76 V HN 0.681 nan 8.190 nan 0.000 0.466 77 L N 6.240 127.452 121.223 -0.018 0.000 2.305 77 L HA 0.536 4.875 4.340 -0.002 0.000 0.281 77 L C 0.291 177.128 176.870 -0.054 0.000 1.085 77 L CA -0.278 54.539 54.840 -0.039 0.000 0.813 77 L CB 0.757 42.797 42.059 -0.031 0.000 1.157 77 L HN 0.551 nan 8.230 nan 0.000 0.436 78 R N 2.651 123.096 120.500 -0.092 0.000 2.409 78 R HA 0.637 4.976 4.340 -0.002 0.000 0.313 78 R C -1.357 174.835 176.300 -0.181 0.000 0.953 78 R CA -0.483 55.554 56.100 -0.104 0.000 0.849 78 R CB 2.136 32.383 30.300 -0.089 0.000 1.171 78 R HN 0.325 nan 8.270 nan 0.000 0.458 79 V N 3.120 122.971 119.914 -0.105 0.000 2.656 79 V HA 0.534 4.653 4.120 -0.002 0.000 0.307 79 V C -0.407 175.691 176.094 0.006 0.000 1.051 79 V CA -0.907 61.337 62.300 -0.093 0.000 0.893 79 V CB 2.141 33.939 31.823 -0.041 0.000 0.999 79 V HN 0.637 nan 8.190 nan 0.000 0.426 80 R N 2.885 123.421 120.500 0.060 0.000 2.483 80 R HA 0.439 4.778 4.340 -0.002 0.000 0.303 80 R C -2.023 174.409 176.300 0.221 0.000 0.987 80 R CA -0.606 55.602 56.100 0.180 0.000 0.881 80 R CB 1.618 32.092 30.300 0.290 0.000 1.177 80 R HN 0.803 nan 8.270 nan 0.000 0.451 81 Y N 4.961 125.318 120.300 0.095 0.000 2.335 81 Y HA 0.351 4.900 4.550 -0.002 0.000 0.339 81 Y C -1.223 174.762 175.900 0.141 0.000 0.987 81 Y CA -0.311 57.842 58.100 0.089 0.000 1.140 81 Y CB 0.666 39.148 38.460 0.037 0.000 1.173 81 Y HN 0.570 nan 8.280 nan 0.000 0.486 82 H N 7.524 126.332 119.070 -0.437 0.000 2.894 82 H HA 0.443 4.998 4.556 -0.001 0.000 0.367 82 H C -1.563 173.482 175.328 -0.471 0.000 1.144 82 H CA -0.984 54.862 56.048 -0.336 0.000 1.180 82 H CB 1.622 31.303 29.762 -0.136 0.000 1.758 82 H HN 0.829 nan 8.280 nan 0.000 0.541 83 M N 3.295 122.322 119.600 -0.954 0.000 2.268 83 M HA 0.183 4.662 4.480 -0.002 0.000 0.344 83 M C 0.568 176.399 176.300 -0.780 0.000 1.106 83 M CA -1.008 53.878 55.300 -0.691 0.000 1.010 83 M CB 1.787 34.132 32.600 -0.425 0.000 1.649 83 M HN 0.650 nan 8.290 nan 0.000 0.443 84 T N -0.616 113.611 114.554 -0.546 0.000 2.900 84 T HA 0.206 4.555 4.350 -0.002 0.000 0.307 84 T C -2.120 172.230 174.700 -0.584 0.000 1.065 84 T CA -1.308 60.427 62.100 -0.608 0.000 1.105 84 T CB 0.527 68.818 68.868 -0.962 0.000 0.979 84 T HN 0.398 nan 8.240 nan 0.000 0.544 85 P HA -0.022 nan 4.420 nan 0.000 0.219 85 P C 0.771 177.970 177.300 -0.169 0.000 1.146 85 P CA 0.885 63.842 63.100 -0.239 0.000 0.808 85 P CB -0.187 31.463 31.700 -0.084 0.000 0.779 86 F N -2.223 117.714 119.950 -0.022 0.000 2.641 86 F HA 0.341 4.867 4.527 -0.002 0.000 0.302 86 F C 1.535 177.324 175.800 -0.018 0.000 1.098 86 F CA -0.121 57.870 58.000 -0.015 0.000 1.318 86 F CB -1.508 37.488 39.000 -0.006 0.000 1.035 86 F HN -0.162 nan 8.300 nan 0.000 0.551 87 S N -0.700 114.913 115.700 -0.144 0.000 2.489 87 S HA 0.048 4.517 4.470 -0.002 0.000 0.228 87 S C 0.852 175.446 174.600 -0.009 0.000 0.995 87 S CA 0.507 58.673 58.200 -0.056 0.000 0.934 87 S CB -1.130 61.971 63.200 -0.165 0.000 0.771 87 S HN 0.447 nan 8.310 nan 0.000 0.522 88 T N -1.078 113.468 114.554 -0.012 0.000 2.942 88 T HA 0.457 4.806 4.350 -0.002 0.000 0.289 88 T C 0.038 174.751 174.700 0.022 0.000 1.044 88 T CA -0.727 61.372 62.100 -0.003 0.000 1.023 88 T CB 1.333 70.185 68.868 -0.027 0.000 1.123 88 T HN -0.134 nan 8.240 nan 0.000 0.512 89 D N 0.263 120.676 120.400 0.021 0.000 2.104 89 D HA -0.074 4.565 4.640 -0.002 0.000 0.194 89 D C 0.654 176.971 176.300 0.027 0.000 0.994 89 D CA 1.432 55.449 54.000 0.029 0.000 0.830 89 D CB 0.240 41.056 40.800 0.026 0.000 0.959 89 D HN 0.689 nan 8.370 nan 0.000 0.452 90 E N 0.495 120.705 120.200 0.016 0.000 2.191 90 E HA 0.220 4.569 4.350 -0.002 0.000 0.274 90 E C -0.302 176.305 176.600 0.011 0.000 0.948 90 E CA -0.781 55.628 56.400 0.015 0.000 0.802 90 E CB 1.859 31.563 29.700 0.008 0.000 1.137 90 E HN -0.127 nan 8.360 nan 0.000 0.397 91 R N 2.745 123.256 120.500 0.019 0.000 2.537 91 R HA -0.084 4.255 4.340 -0.002 0.000 0.281 91 R C -0.378 175.916 176.300 -0.009 0.000 0.988 91 R CA 0.256 56.366 56.100 0.016 0.000 1.077 91 R CB 0.398 30.716 30.300 0.030 0.000 0.932 91 R HN 0.258 nan 8.270 nan 0.000 0.409 92 K N 3.962 124.340 120.400 -0.037 0.000 2.183 92 K HA 0.085 4.404 4.320 -0.002 0.000 0.274 92 K C -0.429 176.144 176.600 -0.045 0.000 1.009 92 K CA -0.625 55.629 56.287 -0.055 0.000 0.888 92 K CB 1.018 33.456 32.500 -0.103 0.000 1.078 92 K HN 0.568 nan 8.250 nan 0.000 0.459 93 N N 5.210 123.896 118.700 -0.023 0.000 2.454 93 N HA 0.010 4.749 4.740 -0.002 0.000 0.260 93 N C -1.632 173.880 175.510 0.004 0.000 1.218 93 N CA -1.289 51.759 53.050 -0.004 0.000 0.904 93 N CB 0.975 39.465 38.487 0.005 0.000 1.065 93 N HN 0.530 nan 8.380 nan 0.000 0.462 94 P HA -0.029 nan 4.420 nan 0.000 0.226 94 P C -0.039 177.355 177.300 0.156 0.000 1.153 94 P CA 0.434 63.598 63.100 0.107 0.000 0.777 94 P CB 0.013 31.765 31.700 0.087 0.000 0.794 95 A N 1.736 124.602 122.820 0.077 0.000 2.511 95 A HA 0.286 4.605 4.320 -0.002 0.000 0.242 95 A C -2.083 175.553 177.584 0.086 0.000 1.069 95 A CA -0.901 51.174 52.037 0.063 0.000 0.763 95 A CB -1.162 17.859 19.000 0.035 0.000 1.001 95 A HN 0.085 nan 8.150 nan 0.000 0.498 96 P HA 0.115 nan 4.420 nan 0.000 0.265 96 P C 0.107 177.449 177.300 0.071 0.000 1.193 96 P CA 0.221 63.389 63.100 0.112 0.000 0.765 96 P CB 0.721 32.481 31.700 0.100 0.000 0.823 97 S N 2.910 118.650 115.700 0.066 0.000 2.707 97 S HA 0.374 4.844 4.470 -0.002 0.000 0.276 97 S C 1.189 175.815 174.600 0.044 0.000 1.179 97 S CA -0.708 57.518 58.200 0.043 0.000 0.992 97 S CB 1.294 64.513 63.200 0.032 0.000 1.030 97 S HN 0.284 nan 8.310 nan 0.000 0.554 98 R N 0.054 120.570 120.500 0.026 0.000 2.115 98 R HA -0.033 4.306 4.340 -0.002 0.000 0.230 98 R C 2.597 178.907 176.300 0.017 0.000 1.111 98 R CA 1.308 57.419 56.100 0.019 0.000 0.976 98 R CB -0.362 29.943 30.300 0.008 0.000 0.870 98 R HN 0.742 nan 8.270 nan 0.000 0.445 99 R N 1.523 122.033 120.500 0.017 0.000 2.083 99 R HA -0.180 4.159 4.340 -0.002 0.000 0.237 99 R C 1.686 178.004 176.300 0.029 0.000 1.137 99 R CA 1.861 57.966 56.100 0.009 0.000 0.951 99 R CB -0.037 30.272 30.300 0.014 0.000 0.851 99 R HN 0.243 nan 8.270 nan 0.000 0.434 100 E N 0.090 120.351 120.200 0.102 0.000 2.110 100 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 100 E C 2.018 178.700 176.600 0.137 0.000 0.988 100 E CA 1.457 57.983 56.400 0.210 0.000 0.804 100 E CB -0.065 29.777 29.700 0.236 0.000 0.745 100 E HN 0.437 nan 8.360 nan 0.000 0.458 101 I N 0.933 121.551 120.570 0.079 0.000 2.202 101 I HA -0.253 3.916 4.170 -0.002 0.000 0.242 101 I C 2.652 178.780 176.117 0.019 0.000 1.091 101 I CA 1.115 62.447 61.300 0.054 0.000 1.368 101 I CB -0.197 37.827 38.000 0.040 0.000 1.058 101 I HN 0.131 nan 8.210 nan 0.000 0.410 102 E N 1.345 121.543 120.200 -0.004 0.000 2.058 102 E HA -0.237 4.112 4.350 -0.002 0.000 0.194 102 E C 2.340 178.898 176.600 -0.070 0.000 0.997 102 E CA 1.372 57.753 56.400 -0.033 0.000 0.801 102 E CB -0.035 29.641 29.700 -0.040 0.000 0.746 102 E HN 0.453 nan 8.360 nan 0.000 0.450 103 L N 0.389 121.536 121.223 -0.128 0.000 2.156 103 L HA -0.106 4.233 4.340 -0.002 0.000 0.208 103 L C 2.632 179.397 176.870 -0.176 0.000 1.095 103 L CA 0.711 55.390 54.840 -0.268 0.000 0.770 103 L CB -0.204 41.462 42.059 -0.654 0.000 0.914 103 L HN 0.103 nan 8.230 nan 0.000 0.439 104 S N -0.071 115.608 115.700 -0.034 0.000 2.370 104 S HA -0.237 4.232 4.470 -0.002 0.000 0.226 104 S C 1.965 176.566 174.600 0.003 0.000 1.033 104 S CA 1.519 59.746 58.200 0.045 0.000 1.011 104 S CB -0.150 63.111 63.200 0.102 0.000 0.852 104 S HN 0.354 nan 8.310 nan 0.000 0.457 105 K N 1.105 121.498 120.400 -0.012 0.000 2.057 105 K HA -0.042 4.277 4.320 -0.002 0.000 0.206 105 K C 1.902 178.486 176.600 -0.027 0.000 1.050 105 K CA 1.171 57.449 56.287 -0.015 0.000 0.935 105 K CB -0.185 32.307 32.500 -0.013 0.000 0.715 105 K HN 0.169 nan 8.250 nan 0.000 0.439 106 V N 1.509 121.396 119.914 -0.047 0.000 2.427 106 V HA -0.220 3.899 4.120 -0.002 0.000 0.248 106 V C 2.219 178.285 176.094 -0.048 0.000 1.051 106 V CA 1.540 63.811 62.300 -0.049 0.000 1.048 106 V CB -0.297 31.484 31.823 -0.071 0.000 0.666 106 V HN 0.314 nan 8.190 nan 0.000 0.456 107 I N -0.311 120.225 120.570 -0.058 0.000 2.286 107 I HA -0.194 3.975 4.170 -0.002 0.000 0.245 107 I C 2.709 178.814 176.117 -0.020 0.000 1.104 107 I CA 1.464 62.740 61.300 -0.039 0.000 1.397 107 I CB -0.387 37.596 38.000 -0.029 0.000 1.072 107 I HN 0.202 nan 8.210 nan 0.000 0.417 108 R N 1.355 121.846 120.500 -0.016 0.000 2.073 108 R HA -0.204 4.135 4.340 -0.002 0.000 0.234 108 R C 2.032 178.324 176.300 -0.014 0.000 1.134 108 R CA 1.802 57.893 56.100 -0.016 0.000 0.952 108 R CB -0.150 30.141 30.300 -0.015 0.000 0.850 108 R HN 0.386 nan 8.270 nan 0.000 0.433 109 E N -0.228 119.964 120.200 -0.015 0.000 2.204 109 E HA -0.135 4.214 4.350 -0.002 0.000 0.194 109 E C 1.893 178.487 176.600 -0.010 0.000 0.989 109 E CA 0.847 57.240 56.400 -0.012 0.000 0.824 109 E CB -0.009 29.684 29.700 -0.011 0.000 0.756 109 E HN 0.489 nan 8.360 nan 0.000 0.477 110 A N 1.221 124.033 122.820 -0.013 0.000 1.898 110 A HA -0.140 4.179 4.320 -0.002 0.000 0.216 110 A C 2.156 179.736 177.584 -0.008 0.000 1.181 110 A CA 0.960 52.991 52.037 -0.011 0.000 0.620 110 A CB -0.540 18.451 19.000 -0.015 0.000 0.819 110 A HN 0.135 nan 8.150 nan 0.000 0.442 111 L N -0.373 120.846 121.223 -0.008 0.000 2.141 111 L HA -0.145 4.194 4.340 -0.002 0.000 0.209 111 L C 2.456 179.326 176.870 0.001 0.000 1.094 111 L CA 0.940 55.778 54.840 -0.003 0.000 0.763 111 L CB -0.523 41.532 42.059 -0.007 0.000 0.908 111 L HN 0.403 nan 8.230 nan 0.000 0.437 112 E N 0.138 120.337 120.200 -0.003 0.000 2.160 112 E HA -0.208 4.141 4.350 -0.002 0.000 0.195 112 E C 2.267 178.868 176.600 0.002 0.000 0.991 112 E CA 1.708 58.108 56.400 0.001 0.000 0.810 112 E CB -0.153 29.545 29.700 -0.003 0.000 0.742 112 E HN 0.588 nan 8.360 nan 0.000 0.466 113 S N -0.155 115.545 115.700 -0.001 0.000 2.496 113 S HA 0.188 4.657 4.470 -0.002 0.000 0.224 113 S C 1.910 176.512 174.600 0.003 0.000 0.996 113 S CA 0.548 58.746 58.200 -0.002 0.000 0.927 113 S CB 0.409 63.604 63.200 -0.008 0.000 0.774 113 S HN 0.245 nan 8.310 nan 0.000 0.524 114 A N 1.200 124.025 122.820 0.009 0.000 1.963 114 A HA 0.533 4.852 4.320 -0.002 0.000 0.207 114 A C 0.856 178.456 177.584 0.027 0.000 1.243 114 A CA 0.145 52.192 52.037 0.017 0.000 0.728 114 A CB -0.252 18.760 19.000 0.021 0.000 0.895 114 A HN 0.350 nan 8.150 nan 0.000 0.467 115 V N 1.572 121.503 119.914 0.029 0.000 2.614 115 V HA 0.134 4.253 4.120 -0.002 0.000 0.291 115 V C 0.203 176.327 176.094 0.050 0.000 1.049 115 V CA -0.001 62.327 62.300 0.045 0.000 1.038 115 V CB 1.083 32.932 31.823 0.043 0.000 0.980 115 V HN 0.420 nan 8.190 nan 0.000 0.481 116 L N 5.913 127.176 121.223 0.066 0.000 2.423 116 L HA 0.096 4.435 4.340 -0.002 0.000 0.249 116 L C 1.404 178.315 176.870 0.068 0.000 1.276 116 L CA -0.189 54.678 54.840 0.045 0.000 1.199 116 L CB 0.327 42.399 42.059 0.022 0.000 1.407 116 L HN 0.799 nan 8.230 nan 0.000 0.410 117 V N -1.901 118.057 119.914 0.073 0.000 2.720 117 V HA -0.182 3.937 4.120 -0.002 0.000 0.256 117 V C 1.750 177.885 176.094 0.068 0.000 1.082 117 V CA 1.254 63.619 62.300 0.107 0.000 1.101 117 V CB -0.481 31.383 31.823 0.069 0.000 0.693 117 V HN 0.682 nan 8.190 nan 0.000 0.479 118 E N 0.182 120.383 120.200 0.001 0.000 2.418 118 E HA -0.022 4.327 4.350 -0.002 0.000 0.197 118 E C 1.868 178.398 176.600 -0.117 0.000 1.026 118 E CA 0.466 56.845 56.400 -0.036 0.000 0.862 118 E CB -0.062 29.618 29.700 -0.034 0.000 0.799 118 E HN 0.443 nan 8.360 nan 0.000 0.518 119 L N -0.443 120.641 121.223 -0.230 0.000 2.201 119 L HA -0.092 4.247 4.340 -0.002 0.000 0.212 119 L C 0.601 177.018 176.870 -0.756 0.000 1.105 119 L CA 1.524 56.022 54.840 -0.569 0.000 0.775 119 L CB -0.160 41.373 42.059 -0.878 0.000 0.913 119 L HN 0.070 nan 8.230 nan 0.000 0.440 120 F N -0.752 119.198 119.950 0.001 0.000 2.523 120 F HA 0.358 4.884 4.527 -0.002 0.000 0.322 120 F C -2.049 173.752 175.800 0.001 0.000 1.361 120 F CA -2.359 55.642 58.000 0.002 0.000 1.151 120 F CB 0.038 39.040 39.000 0.004 0.000 1.391 120 F HN -0.154 nan 8.300 nan 0.000 0.566 121 P HA 0.002 nan 4.420 nan 0.000 0.264 121 P C 0.133 177.480 177.300 0.078 0.000 1.179 121 P CA 0.597 63.737 63.100 0.067 0.000 0.763 121 P CB 0.410 32.129 31.700 0.032 0.000 0.806 122 R N -1.878 118.655 120.500 0.054 0.000 4.000 122 R HA -0.154 4.185 4.340 -0.002 0.000 0.362 122 R C 0.424 176.748 176.300 0.041 0.000 1.183 122 R CA 1.365 57.490 56.100 0.040 0.000 1.011 122 R CB -2.944 27.377 30.300 0.036 0.000 1.501 122 R HN 0.693 nan 8.270 nan 0.000 0.553 123 T N -2.649 111.940 114.554 0.058 0.000 2.948 123 T HA 0.827 5.176 4.350 -0.002 0.000 0.285 123 T C 0.039 174.749 174.700 0.016 0.000 1.019 123 T CA -0.353 61.770 62.100 0.038 0.000 1.013 123 T CB 2.411 71.307 68.868 0.047 0.000 1.117 123 T HN 0.318 nan 8.240 nan 0.000 0.533 124 A N 1.091 123.907 122.820 -0.006 0.000 2.350 124 A HA 0.771 5.090 4.320 -0.002 0.000 0.324 124 A C -0.538 177.024 177.584 -0.037 0.000 1.118 124 A CA -1.044 50.983 52.037 -0.018 0.000 0.783 124 A CB 0.501 19.491 19.000 -0.017 0.000 1.236 124 A HN 0.870 nan 8.150 nan 0.000 0.457 125 I N 2.122 122.664 120.570 -0.046 0.000 2.355 125 I HA 0.259 4.428 4.170 -0.002 0.000 0.288 125 I C -1.047 175.014 176.117 -0.093 0.000 0.999 125 I CA -0.511 60.751 61.300 -0.065 0.000 1.163 125 I CB 1.784 39.745 38.000 -0.065 0.000 1.316 125 I HN 0.507 nan 8.210 nan 0.000 0.454 126 D N 6.107 126.448 120.400 -0.098 0.000 2.198 126 D HA 0.426 5.065 4.640 -0.002 0.000 0.245 126 D C -0.650 175.397 176.300 -0.422 0.000 1.079 126 D CA -0.037 53.792 54.000 -0.285 0.000 0.854 126 D CB 2.262 42.967 40.800 -0.159 0.000 1.148 126 D HN 0.031 nan 8.370 nan 0.000 0.456 127 V N 3.579 123.121 119.914 -0.620 0.000 2.409 127 V HA 0.417 4.536 4.120 -0.002 0.000 0.290 127 V C -0.747 175.041 176.094 -0.510 0.000 1.017 127 V CA -0.788 61.266 62.300 -0.410 0.000 0.841 127 V CB 0.453 32.166 31.823 -0.183 0.000 1.003 127 V HN 0.334 nan 8.190 nan 0.000 0.426 128 F N 2.140 122.134 119.950 0.073 0.000 2.467 128 F HA 0.683 5.209 4.527 -0.002 0.000 0.336 128 F C 0.462 176.294 175.800 0.053 0.000 1.123 128 F CA -0.507 57.533 58.000 0.067 0.000 0.964 128 F CB 2.225 41.272 39.000 0.079 0.000 1.136 128 F HN 0.369 nan 8.300 nan 0.000 0.447 129 T N 2.859 117.541 114.554 0.213 0.000 2.863 129 T HA 0.462 4.811 4.350 -0.002 0.000 0.285 129 T C -1.078 173.655 174.700 0.054 0.000 1.009 129 T CA -0.576 61.598 62.100 0.122 0.000 0.989 129 T CB 1.043 69.974 68.868 0.105 0.000 1.004 129 T HN 0.517 nan 8.240 nan 0.000 0.455 130 E N 3.579 123.789 120.200 0.016 0.000 2.224 130 E HA 0.330 4.679 4.350 -0.002 0.000 0.265 130 E C -0.629 175.914 176.600 -0.094 0.000 0.878 130 E CA -0.764 55.610 56.400 -0.044 0.000 0.759 130 E CB 1.693 31.404 29.700 0.020 0.000 1.164 130 E HN 0.493 nan 8.360 nan 0.000 0.414 131 I N 4.368 124.810 120.570 -0.213 0.000 2.379 131 I HA 0.074 4.243 4.170 -0.002 0.000 0.290 131 I C 1.535 177.572 176.117 -0.134 0.000 1.063 131 I CA 0.111 61.314 61.300 -0.161 0.000 1.351 131 I CB 0.095 37.964 38.000 -0.218 0.000 1.410 131 I HN 0.533 nan 8.210 nan 0.000 0.505 132 L N 5.004 126.205 121.223 -0.037 0.000 2.298 132 L HA 0.120 4.459 4.340 -0.002 0.000 0.209 132 L C 0.443 177.349 176.870 0.060 0.000 1.084 132 L CA 0.580 55.437 54.840 0.029 0.000 0.816 132 L CB -0.069 42.046 42.059 0.094 0.000 0.967 132 L HN 0.602 nan 8.230 nan 0.000 0.460 133 Q N -0.264 119.559 119.800 0.038 0.000 2.268 133 Q HA 0.590 4.929 4.340 -0.002 0.000 0.266 133 Q C -1.208 174.809 176.000 0.029 0.000 1.006 133 Q CA -0.289 55.544 55.803 0.049 0.000 0.824 133 Q CB 2.743 31.522 28.738 0.067 0.000 1.306 133 Q HN 0.131 nan 8.270 nan 0.000 0.424 134 A N 1.910 124.741 122.820 0.019 0.000 2.267 134 A HA 0.508 4.828 4.320 -0.002 0.000 0.315 134 A C -0.718 176.883 177.584 0.029 0.000 1.297 134 A CA -0.318 51.731 52.037 0.020 0.000 0.865 134 A CB 0.498 19.499 19.000 0.001 0.000 1.165 134 A HN 0.661 nan 8.150 nan 0.000 0.513 135 D N 1.692 122.114 120.400 0.037 0.000 2.908 135 D HA 0.486 5.125 4.640 -0.002 0.000 0.361 135 D C 0.034 176.356 176.300 0.036 0.000 1.416 135 D CA 0.899 54.922 54.000 0.038 0.000 0.796 135 D CB 0.140 40.967 40.800 0.045 0.000 1.185 135 D HN 1.469 nan 8.370 nan 0.000 0.451 136 A N -0.867 121.971 122.820 0.029 0.000 2.435 136 A HA 0.369 4.688 4.320 -0.002 0.000 0.686 136 A C 1.261 178.859 177.584 0.023 0.000 0.138 136 A CA 0.483 52.533 52.037 0.021 0.000 0.024 136 A CB -1.302 17.710 19.000 0.020 0.000 3.974 136 A HN 1.371 nan 8.150 nan 0.000 0.548 137 G N 0.354 109.159 108.800 0.009 0.000 2.143 137 G HA2 -0.005 3.954 3.960 -0.002 0.000 0.249 137 G HA3 -0.005 3.954 3.960 -0.002 0.000 0.249 137 G C 1.736 176.639 174.900 0.005 0.000 0.981 137 G CA 1.708 46.806 45.100 -0.004 0.000 0.665 137 G HN 2.623 nan 8.290 nan 0.000 0.528 138 S N 0.670 116.395 115.700 0.042 0.000 2.419 138 S HA -0.165 4.304 4.470 -0.002 0.000 0.233 138 S C 2.298 176.988 174.600 0.150 0.000 1.016 138 S CA 1.562 59.824 58.200 0.103 0.000 0.974 138 S CB -0.375 62.914 63.200 0.148 0.000 0.786 138 S HN 1.057 nan 8.310 nan 0.000 0.492 139 R N 1.216 121.732 120.500 0.027 0.000 2.120 139 R HA 0.051 4.390 4.340 -0.002 0.000 0.234 139 R C 2.080 178.341 176.300 -0.065 0.000 1.123 139 R CA 1.530 57.570 56.100 -0.100 0.000 0.975 139 R CB -0.750 29.399 30.300 -0.252 0.000 0.866 139 R HN 0.462 nan 8.270 nan 0.000 0.446 140 L N 0.746 121.923 121.223 -0.076 0.000 2.162 140 L HA -0.003 4.336 4.340 -0.002 0.000 0.205 140 L C 2.475 179.230 176.870 -0.192 0.000 1.086 140 L CA 0.299 55.068 54.840 -0.118 0.000 0.778 140 L CB -0.150 41.841 42.059 -0.114 0.000 0.928 140 L HN -0.014 nan 8.230 nan 0.000 0.446 141 V N -0.745 119.069 119.914 -0.168 0.000 2.358 141 V HA -0.268 3.851 4.120 -0.002 0.000 0.246 141 V C 2.740 178.738 176.094 -0.160 0.000 1.047 141 V CA 1.940 64.076 62.300 -0.273 0.000 1.035 141 V CB -0.255 31.523 31.823 -0.075 0.000 0.658 141 V HN 0.503 nan 8.190 nan 0.000 0.452 142 S N 0.173 115.871 115.700 -0.003 0.000 2.359 142 S HA -0.235 4.234 4.470 -0.002 0.000 0.224 142 S C 2.016 176.629 174.600 0.022 0.000 1.035 142 S CA 2.191 60.437 58.200 0.075 0.000 1.018 142 S CB -0.409 62.951 63.200 0.266 0.000 0.876 142 S HN 0.406 nan 8.310 nan 0.000 0.448 143 L N 1.173 122.381 121.223 -0.024 0.000 2.046 143 L HA 0.117 4.456 4.340 -0.002 0.000 0.208 143 L C 2.393 179.228 176.870 -0.059 0.000 1.077 143 L CA 1.967 56.785 54.840 -0.037 0.000 0.747 143 L CB -0.715 41.310 42.059 -0.057 0.000 0.896 143 L HN 0.424 nan 8.230 nan 0.000 0.432 144 M N -1.326 118.182 119.600 -0.154 0.000 2.200 144 M HA -0.082 4.398 4.480 -0.002 0.000 0.265 144 M C 2.277 178.564 176.300 -0.021 0.000 1.066 144 M CA 1.402 56.604 55.300 -0.162 0.000 1.127 144 M CB -0.503 31.795 32.600 -0.503 0.000 1.379 144 M HN 0.403 nan 8.290 nan 0.000 0.420 145 A N 0.682 123.494 122.820 -0.013 0.000 1.940 145 A HA -0.099 4.220 4.320 -0.002 0.000 0.219 145 A C 2.364 179.997 177.584 0.082 0.000 1.176 145 A CA 2.002 54.114 52.037 0.124 0.000 0.631 145 A CB -0.886 18.195 19.000 0.135 0.000 0.814 145 A HN 0.495 nan 8.150 nan 0.000 0.446 146 A N -0.905 121.943 122.820 0.046 0.000 1.902 146 A HA -0.105 4.214 4.320 -0.002 0.000 0.217 146 A C 2.477 180.080 177.584 0.031 0.000 1.181 146 A CA 2.157 54.214 52.037 0.033 0.000 0.623 146 A CB -1.026 17.986 19.000 0.020 0.000 0.818 146 A HN 0.558 nan 8.150 nan 0.000 0.443 147 S N -0.443 115.278 115.700 0.037 0.000 2.359 147 S HA -0.140 4.329 4.470 -0.002 0.000 0.224 147 S C 1.945 176.583 174.600 0.064 0.000 1.035 147 S CA 1.642 59.871 58.200 0.048 0.000 1.018 147 S CB -0.495 62.739 63.200 0.056 0.000 0.876 147 S HN 0.484 nan 8.310 nan 0.000 0.448 148 L N 0.893 122.168 121.223 0.087 0.000 2.046 148 L HA -0.056 4.283 4.340 -0.002 0.000 0.208 148 L C 2.904 179.811 176.870 0.061 0.000 1.077 148 L CA 1.212 56.108 54.840 0.092 0.000 0.747 148 L CB -0.638 41.502 42.059 0.135 0.000 0.896 148 L HN 0.411 nan 8.230 nan 0.000 0.432 149 A N -0.019 122.832 122.820 0.051 0.000 1.930 149 A HA -0.139 4.180 4.320 -0.002 0.000 0.217 149 A C 2.243 179.830 177.584 0.004 0.000 1.175 149 A CA 1.278 53.328 52.037 0.022 0.000 0.627 149 A CB -0.619 18.391 19.000 0.017 0.000 0.815 149 A HN 0.337 nan 8.150 nan 0.000 0.443 150 L N -0.732 120.497 121.223 0.010 0.000 2.046 150 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 150 L C 3.087 179.968 176.870 0.018 0.000 1.077 150 L CA 1.085 55.928 54.840 0.004 0.000 0.747 150 L CB -0.477 41.588 42.059 0.011 0.000 0.896 150 L HN 0.428 nan 8.230 nan 0.000 0.432 151 A N -0.235 122.606 122.820 0.034 0.000 1.902 151 A HA -0.294 4.025 4.320 -0.002 0.000 0.217 151 A C 1.984 179.591 177.584 0.040 0.000 1.181 151 A CA 2.105 54.167 52.037 0.042 0.000 0.623 151 A CB -0.697 18.334 19.000 0.053 0.000 0.818 151 A HN 0.426 nan 8.150 nan 0.000 0.443 152 D N -0.383 120.038 120.400 0.035 0.000 2.263 152 D HA 0.013 4.652 4.640 -0.002 0.000 0.208 152 D C 1.649 177.957 176.300 0.014 0.000 0.971 152 D CA 1.240 55.258 54.000 0.031 0.000 0.867 152 D CB -0.101 40.710 40.800 0.018 0.000 0.929 152 D HN 0.363 nan 8.370 nan 0.000 0.492 153 A N -0.962 121.856 122.820 -0.003 0.000 2.238 153 A HA 0.470 4.789 4.320 -0.002 0.000 0.210 153 A C 1.766 179.346 177.584 -0.007 0.000 1.179 153 A CA 0.747 52.770 52.037 -0.023 0.000 0.827 153 A CB -0.331 18.637 19.000 -0.053 0.000 0.856 153 A HN 0.356 nan 8.150 nan 0.000 0.488 154 G N -0.403 108.406 108.800 0.015 0.000 2.176 154 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.252 154 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.252 154 G C 0.022 174.947 174.900 0.041 0.000 1.024 154 G CA 0.368 45.485 45.100 0.029 0.000 0.755 154 G HN 0.486 nan 8.290 nan 0.000 0.507 155 I N 1.575 122.166 120.570 0.034 0.000 2.312 155 I HA 0.242 4.411 4.170 -0.002 0.000 0.291 155 I C -1.770 174.407 176.117 0.100 0.000 1.031 155 I CA -2.219 59.118 61.300 0.062 0.000 1.293 155 I CB 1.232 39.236 38.000 0.008 0.000 1.403 155 I HN -0.113 nan 8.210 nan 0.000 0.484 156 P HA 0.203 nan 4.420 nan 0.000 0.268 156 P C -0.776 176.576 177.300 0.087 0.000 1.204 156 P CA 0.198 63.361 63.100 0.106 0.000 0.768 156 P CB 0.545 32.306 31.700 0.101 0.000 0.842 157 M N 1.914 121.551 119.600 0.062 0.000 2.550 157 M HA 0.382 4.861 4.480 -0.002 0.000 0.292 157 M C 1.276 177.602 176.300 0.044 0.000 1.221 157 M CA -0.780 54.551 55.300 0.052 0.000 0.873 157 M CB 2.746 35.378 32.600 0.053 0.000 1.727 157 M HN 0.179 nan 8.290 nan 0.000 0.459 158 R N 0.274 120.796 120.500 0.036 0.000 2.120 158 R HA -0.031 4.308 4.340 -0.002 0.000 0.234 158 R C -0.138 176.190 176.300 0.047 0.000 1.123 158 R CA 1.161 57.280 56.100 0.032 0.000 0.975 158 R CB 0.042 30.354 30.300 0.020 0.000 0.866 158 R HN 0.570 nan 8.270 nan 0.000 0.446 159 D N -2.447 117.990 120.400 0.061 0.000 2.742 159 D HA 0.195 4.834 4.640 -0.002 0.000 0.262 159 D C -1.216 175.150 176.300 0.111 0.000 1.240 159 D CA -0.554 53.506 54.000 0.099 0.000 0.752 159 D CB 0.807 41.650 40.800 0.071 0.000 1.290 159 D HN -0.183 nan 8.370 nan 0.000 0.420 160 L N 0.885 122.221 121.223 0.188 0.000 2.466 160 L HA 0.484 4.823 4.340 -0.002 0.000 0.257 160 L C 0.315 177.273 176.870 0.147 0.000 1.189 160 L CA -0.560 54.393 54.840 0.187 0.000 0.813 160 L CB 0.456 42.676 42.059 0.267 0.000 1.118 160 L HN 0.332 nan 8.230 nan 0.000 0.471 161 I N 1.073 121.707 120.570 0.106 0.000 2.378 161 I HA 0.487 4.656 4.170 -0.002 0.000 0.291 161 I C -0.160 175.995 176.117 0.064 0.000 0.992 161 I CA -0.267 61.061 61.300 0.047 0.000 1.154 161 I CB 1.781 39.790 38.000 0.014 0.000 1.315 161 I HN 0.602 nan 8.210 nan 0.000 0.448 162 A N 4.586 127.431 122.820 0.041 0.000 2.355 162 A HA 0.965 5.284 4.320 -0.002 0.000 0.324 162 A C -0.253 177.325 177.584 -0.009 0.000 1.117 162 A CA -0.514 51.554 52.037 0.051 0.000 0.785 162 A CB 1.630 20.704 19.000 0.124 0.000 1.254 162 A HN 0.816 nan 8.150 nan 0.000 0.453 163 G N -0.959 107.822 108.800 -0.031 0.000 2.704 163 G HA2 0.677 4.636 3.960 -0.002 0.000 0.293 163 G HA3 0.677 4.636 3.960 -0.002 0.000 0.293 163 G C -1.794 173.081 174.900 -0.042 0.000 1.421 163 G CA -0.294 44.778 45.100 -0.046 0.000 0.870 163 G HN 1.694 nan 8.290 nan 0.000 0.492 164 V N -0.617 119.274 119.914 -0.039 0.000 3.147 164 V HA 0.793 4.912 4.120 -0.002 0.000 0.299 164 V C -0.840 175.226 176.094 -0.047 0.000 1.302 164 V CA -0.209 62.074 62.300 -0.028 0.000 1.015 164 V CB 2.088 33.913 31.823 0.003 0.000 1.086 164 V HN 1.796 nan 8.190 nan 0.000 0.437 165 A N 4.421 127.217 122.820 -0.040 0.000 2.274 165 A HA 0.815 5.134 4.320 -0.002 0.000 0.309 165 A C -0.320 177.247 177.584 -0.029 0.000 1.226 165 A CA -0.020 51.988 52.037 -0.050 0.000 0.853 165 A CB 1.054 20.027 19.000 -0.044 0.000 1.146 165 A HN 1.756 nan 8.150 nan 0.000 0.518 166 V N 0.646 120.538 119.914 -0.037 0.000 3.096 166 V HA 1.052 5.171 4.120 -0.002 0.000 0.319 166 V C 0.478 176.566 176.094 -0.010 0.000 1.082 166 V CA 0.072 62.361 62.300 -0.017 0.000 1.022 166 V CB 1.178 32.992 31.823 -0.014 0.000 1.103 166 V HN 1.705 nan 8.190 nan 0.000 0.455 167 G N 0.534 109.336 108.800 0.004 0.000 2.427 167 G HA2 0.539 4.498 3.960 -0.002 0.000 0.306 167 G HA3 0.539 4.498 3.960 -0.002 0.000 0.306 167 G C -1.795 173.118 174.900 0.022 0.000 1.280 167 G CA -0.665 44.444 45.100 0.016 0.000 0.837 167 G HN 0.930 nan 8.290 nan 0.000 0.482 168 K N -0.583 119.835 120.400 0.029 0.000 2.443 168 K HA 0.730 5.049 4.320 -0.002 0.000 0.252 168 K C -1.090 175.533 176.600 0.038 0.000 0.933 168 K CA -0.571 55.735 56.287 0.031 0.000 0.792 168 K CB 1.931 34.452 32.500 0.035 0.000 1.185 168 K HN 1.090 nan 8.250 nan 0.000 0.425 169 A N 3.673 126.515 122.820 0.036 0.000 2.375 169 A HA 0.419 4.738 4.320 -0.002 0.000 0.295 169 A C -0.973 176.630 177.584 0.033 0.000 1.066 169 A CA -0.514 51.550 52.037 0.044 0.000 0.722 169 A CB 0.753 19.780 19.000 0.045 0.000 1.206 169 A HN 0.919 nan 8.150 nan 0.000 0.435 170 D N 1.822 122.243 120.400 0.035 0.000 2.701 170 D HA -0.196 4.443 4.640 -0.002 0.000 0.235 170 D C 1.257 177.568 176.300 0.018 0.000 1.155 170 D CA 2.934 56.948 54.000 0.022 0.000 0.649 170 D CB -1.217 39.590 40.800 0.011 0.000 1.050 170 D HN 2.049 nan 8.370 nan 0.000 0.425 171 G N -2.570 106.244 108.800 0.022 0.000 2.179 171 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.260 171 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.260 171 G C 0.375 175.284 174.900 0.014 0.000 0.977 171 G CA 0.300 45.411 45.100 0.018 0.000 0.641 171 G HN 0.643 nan 8.290 nan 0.000 0.533 172 V N 2.659 122.581 119.914 0.014 0.000 2.427 172 V HA 0.521 4.640 4.120 -0.002 0.000 0.286 172 V C 0.806 176.906 176.094 0.011 0.000 1.034 172 V CA -1.186 61.119 62.300 0.010 0.000 0.893 172 V CB 1.711 33.539 31.823 0.008 0.000 0.982 172 V HN 0.219 nan 8.190 nan 0.000 0.452 173 I N 6.246 126.818 120.570 0.004 0.000 2.471 173 I HA 0.348 4.517 4.170 -0.002 0.000 0.286 173 I C 0.097 176.215 176.117 0.001 0.000 1.079 173 I CA 0.455 61.756 61.300 0.001 0.000 1.398 173 I CB 0.550 38.542 38.000 -0.013 0.000 1.403 173 I HN 0.593 nan 8.210 nan 0.000 0.530 174 I N 4.620 125.194 120.570 0.006 0.000 2.828 174 I HA 0.576 4.745 4.170 -0.002 0.000 0.302 174 I C -1.213 174.908 176.117 0.008 0.000 1.101 174 I CA -1.230 60.076 61.300 0.009 0.000 1.031 174 I CB 2.449 40.459 38.000 0.016 0.000 1.231 174 I HN 0.249 nan 8.210 nan 0.000 0.427 175 L N 4.307 125.536 121.223 0.010 0.000 2.296 175 L HA 0.549 4.888 4.340 -0.002 0.000 0.286 175 L C -0.590 176.290 176.870 0.017 0.000 1.023 175 L CA 0.534 55.381 54.840 0.012 0.000 0.812 175 L CB 0.869 42.936 42.059 0.014 0.000 1.223 175 L HN 0.827 nan 8.230 nan 0.000 0.421 176 D N 3.783 124.192 120.400 0.015 0.000 3.830 176 D HA -0.172 4.467 4.640 -0.002 0.000 0.247 176 D C -1.095 175.220 176.300 0.024 0.000 1.073 176 D CA 0.574 54.587 54.000 0.021 0.000 1.116 176 D CB -0.486 40.334 40.800 0.033 0.000 0.909 176 D HN 0.504 nan 8.370 nan 0.000 0.418 177 L N 1.557 122.791 121.223 0.019 0.000 2.439 177 L HA 0.256 4.595 4.340 -0.002 0.000 0.269 177 L C 1.518 178.407 176.870 0.032 0.000 1.179 177 L CA -0.462 54.393 54.840 0.025 0.000 0.828 177 L CB 0.300 42.371 42.059 0.020 0.000 1.106 177 L HN 0.476 nan 8.230 nan 0.000 0.467 178 N N 0.647 119.371 118.700 0.040 0.000 2.448 178 N HA 0.071 4.810 4.740 -0.002 0.000 0.274 178 N C 0.471 176.011 175.510 0.049 0.000 1.239 178 N CA -0.620 52.457 53.050 0.045 0.000 0.982 178 N CB 0.585 39.102 38.487 0.049 0.000 1.199 178 N HN 0.395 nan 8.380 nan 0.000 0.576 179 E N -0.535 119.696 120.200 0.051 0.000 2.153 179 E HA -0.097 4.252 4.350 -0.002 0.000 0.194 179 E C 1.191 177.837 176.600 0.076 0.000 0.988 179 E CA 1.317 57.745 56.400 0.047 0.000 0.811 179 E CB -0.527 29.199 29.700 0.042 0.000 0.746 179 E HN 0.740 nan 8.360 nan 0.000 0.466 180 T N 0.932 115.558 114.554 0.120 0.000 2.746 180 T HA -0.135 4.214 4.350 -0.002 0.000 0.267 180 T C 1.697 176.543 174.700 0.243 0.000 1.039 180 T CA 1.388 63.624 62.100 0.228 0.000 1.142 180 T CB -0.119 68.861 68.868 0.186 0.000 0.866 180 T HN 0.264 nan 8.240 nan 0.000 0.444 181 E N 1.054 121.340 120.200 0.143 0.000 2.107 181 E HA 0.046 4.395 4.350 -0.002 0.000 0.191 181 E C 2.540 179.192 176.600 0.087 0.000 0.982 181 E CA 0.823 57.295 56.400 0.120 0.000 0.809 181 E CB -0.208 29.538 29.700 0.076 0.000 0.756 181 E HN 0.462 nan 8.360 nan 0.000 0.459 182 A N 1.190 124.039 122.820 0.049 0.000 1.933 182 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 182 A C 2.120 179.684 177.584 -0.033 0.000 1.175 182 A CA 1.456 53.498 52.037 0.007 0.000 0.628 182 A CB -0.418 18.579 19.000 -0.004 0.000 0.814 182 A HN 0.271 nan 8.150 nan 0.000 0.444 183 M N -2.391 117.170 119.600 -0.065 0.000 2.193 183 M HA -0.053 4.426 4.480 -0.002 0.000 0.265 183 M C 1.585 177.694 176.300 -0.319 0.000 1.071 183 M CA 1.538 56.682 55.300 -0.260 0.000 1.140 183 M CB -0.021 32.341 32.600 -0.398 0.000 1.369 183 M HN 0.550 nan 8.290 nan 0.000 0.423 184 W N 0.416 121.719 121.300 0.004 0.000 3.058 184 W HA 0.352 5.012 4.660 0.001 0.000 0.306 184 W C 1.324 177.846 176.519 0.004 0.000 1.188 184 W CA -0.216 57.132 57.345 0.004 0.000 1.651 184 W CB -0.163 29.299 29.460 0.005 0.000 1.051 184 W HN 0.212 nan 8.180 nan 0.000 0.592 185 G N 0.796 109.713 108.800 0.194 0.000 2.611 185 G HA2 0.096 4.055 3.960 -0.002 0.000 0.273 185 G HA3 0.096 4.055 3.960 -0.002 0.000 0.273 185 G C 0.248 175.199 174.900 0.085 0.000 1.305 185 G CA -0.149 45.025 45.100 0.122 0.000 1.010 185 G HN 0.125 nan 8.290 nan 0.000 0.509 186 E N -0.786 119.452 120.200 0.064 0.000 2.400 186 E HA 0.440 4.789 4.350 -0.002 0.000 0.195 186 E C 0.755 177.376 176.600 0.035 0.000 1.012 186 E CA 0.776 57.205 56.400 0.049 0.000 0.875 186 E CB 0.761 30.488 29.700 0.046 0.000 0.859 186 E HN 0.610 nan 8.360 nan 0.000 0.498 187 A N 0.464 123.304 122.820 0.033 0.000 2.605 187 A HA 0.570 4.889 4.320 -0.002 0.000 0.294 187 A C -1.910 175.685 177.584 0.018 0.000 1.062 187 A CA -0.771 51.282 52.037 0.027 0.000 0.682 187 A CB 1.597 20.622 19.000 0.041 0.000 1.278 187 A HN -0.057 nan 8.150 nan 0.000 0.410 188 D N 1.024 121.427 120.400 0.004 0.000 2.763 188 D HA 0.484 5.123 4.640 -0.002 0.000 0.235 188 D C -1.334 174.946 176.300 -0.032 0.000 1.334 188 D CA 0.016 54.008 54.000 -0.013 0.000 0.950 188 D CB 1.354 42.142 40.800 -0.019 0.000 1.433 188 D HN 0.581 nan 8.370 nan 0.000 0.580 189 M N 5.611 125.179 119.600 -0.053 0.000 1.980 189 M HA 0.399 4.878 4.480 -0.002 0.000 0.282 189 M C -2.762 173.432 176.300 -0.177 0.000 0.878 189 M CA -1.605 53.625 55.300 -0.117 0.000 0.900 189 M CB 2.005 34.553 32.600 -0.085 0.000 1.577 189 M HN -0.025 nan 8.290 nan 0.000 0.396 190 P HA 0.297 nan 4.420 nan 0.000 0.276 190 P C -1.131 176.015 177.300 -0.256 0.000 1.235 190 P CA 0.257 63.256 63.100 -0.169 0.000 0.772 190 P CB 0.646 32.270 31.700 -0.125 0.000 0.871 191 I N 2.021 122.471 120.570 -0.199 0.000 2.569 191 I HA 0.631 4.800 4.170 -0.002 0.000 0.290 191 I C -0.314 175.766 176.117 -0.063 0.000 1.088 191 I CA -0.886 60.313 61.300 -0.168 0.000 1.047 191 I CB 2.334 40.236 38.000 -0.164 0.000 1.237 191 I HN 0.294 nan 8.210 nan 0.000 0.421 192 A N 7.165 129.974 122.820 -0.020 0.000 2.413 192 A HA 1.001 5.320 4.320 -0.002 0.000 0.307 192 A C -0.878 176.702 177.584 -0.007 0.000 1.087 192 A CA -0.602 51.422 52.037 -0.022 0.000 0.750 192 A CB 2.029 21.009 19.000 -0.035 0.000 1.296 192 A HN 0.721 nan 8.150 nan 0.000 0.423 193 M N 1.134 120.714 119.600 -0.033 0.000 2.575 193 M HA 0.442 4.921 4.480 -0.002 0.000 0.284 193 M C -0.928 175.320 176.300 -0.086 0.000 1.253 193 M CA -0.234 55.033 55.300 -0.055 0.000 0.861 193 M CB 2.388 34.942 32.600 -0.076 0.000 1.733 193 M HN 0.659 nan 8.290 nan 0.000 0.462 194 M N 2.418 121.963 119.600 -0.092 0.000 2.435 194 M HA 0.223 4.702 4.480 -0.002 0.000 0.344 194 M C -1.937 174.234 176.300 -0.214 0.000 1.329 194 M CA -1.604 53.623 55.300 -0.122 0.000 1.320 194 M CB 0.380 32.945 32.600 -0.059 0.000 1.309 194 M HN 0.229 nan 8.290 nan 0.000 0.451 195 P HA -0.062 nan 4.420 nan 0.000 0.217 195 P C 1.072 178.183 177.300 -0.315 0.000 1.150 195 P CA 1.176 63.995 63.100 -0.469 0.000 0.832 195 P CB 0.276 31.442 31.700 -0.889 0.000 0.787 196 S N -0.819 114.714 115.700 -0.277 0.000 2.447 196 S HA 0.013 4.482 4.470 -0.002 0.000 0.233 196 S C 1.498 176.076 174.600 -0.036 0.000 1.006 196 S CA 0.872 59.044 58.200 -0.046 0.000 0.957 196 S CB -0.747 62.511 63.200 0.095 0.000 0.773 196 S HN 0.147 nan 8.310 nan 0.000 0.507 197 L N 1.270 122.458 121.223 -0.058 0.000 2.607 197 L HA 0.274 4.613 4.340 -0.002 0.000 0.228 197 L C 0.896 177.737 176.870 -0.049 0.000 1.123 197 L CA -0.009 54.808 54.840 -0.039 0.000 0.890 197 L CB -0.562 41.479 42.059 -0.030 0.000 1.103 197 L HN 0.406 nan 8.230 nan 0.000 0.468 198 N N 0.976 119.636 118.700 -0.067 0.000 2.741 198 N HA -0.177 4.562 4.740 -0.002 0.000 0.250 198 N C -0.350 175.120 175.510 -0.066 0.000 1.115 198 N CA 0.153 53.165 53.050 -0.063 0.000 0.724 198 N CB -0.064 38.397 38.487 -0.044 0.000 1.090 198 N HN 0.336 nan 8.380 nan 0.000 0.558 199 Q N 0.698 120.457 119.800 -0.068 0.000 2.333 199 Q HA 0.406 4.745 4.340 -0.002 0.000 0.267 199 Q C -0.413 175.554 176.000 -0.056 0.000 1.012 199 Q CA -0.572 55.195 55.803 -0.061 0.000 0.824 199 Q CB 2.455 31.164 28.738 -0.048 0.000 1.290 199 Q HN 0.123 nan 8.270 nan 0.000 0.449 200 V N 2.542 122.424 119.914 -0.053 0.000 2.461 200 V HA 0.195 4.314 4.120 -0.002 0.000 0.275 200 V C 1.294 177.384 176.094 -0.007 0.000 1.047 200 V CA 0.272 62.562 62.300 -0.018 0.000 0.955 200 V CB 1.120 32.935 31.823 -0.014 0.000 0.988 200 V HN 0.995 nan 8.190 nan 0.000 0.471 201 T N 2.105 116.664 114.554 0.009 0.000 2.990 201 T HA 0.333 4.682 4.350 -0.002 0.000 0.249 201 T C 0.127 174.840 174.700 0.020 0.000 1.039 201 T CA 0.116 62.218 62.100 0.004 0.000 1.036 201 T CB 0.257 69.121 68.868 -0.007 0.000 0.994 201 T HN 0.331 nan 8.240 nan 0.000 0.489 202 L N 0.260 121.510 121.223 0.044 0.000 2.431 202 L HA 0.772 5.111 4.340 -0.002 0.000 0.266 202 L C -2.174 174.777 176.870 0.135 0.000 0.978 202 L CA -1.377 53.493 54.840 0.051 0.000 0.822 202 L CB 2.596 44.650 42.059 -0.008 0.000 1.310 202 L HN 0.265 nan 8.230 nan 0.000 0.409 203 F N 3.708 123.640 119.950 -0.030 0.000 2.722 203 F HA 0.473 5.000 4.527 -0.001 0.000 0.336 203 F C -1.207 174.592 175.800 -0.001 0.000 1.216 203 F CA -0.069 57.925 58.000 -0.010 0.000 1.065 203 F CB 1.544 40.537 39.000 -0.012 0.000 1.325 203 F HN 0.474 nan 8.300 nan 0.000 0.524 204 Q N 5.716 125.461 119.800 -0.091 0.000 2.379 204 Q HA 0.669 5.008 4.340 -0.002 0.000 0.278 204 Q C -1.904 174.044 176.000 -0.087 0.000 1.068 204 Q CA -1.169 54.622 55.803 -0.020 0.000 0.816 204 Q CB 3.790 32.503 28.738 -0.041 0.000 1.387 204 Q HN 0.731 nan 8.270 nan 0.000 0.413 205 L N 2.040 123.260 121.223 -0.004 0.000 2.410 205 L HA 0.592 4.931 4.340 -0.002 0.000 0.270 205 L C -1.752 175.116 176.870 -0.003 0.000 0.983 205 L CA -0.407 54.431 54.840 -0.004 0.000 0.822 205 L CB 1.867 43.961 42.059 0.059 0.000 1.285 205 L HN 0.863 nan 8.230 nan 0.000 0.409 206 N N 3.186 121.879 118.700 -0.013 0.000 2.292 206 N HA 0.936 5.675 4.740 -0.002 0.000 0.303 206 N C 0.005 175.513 175.510 -0.004 0.000 1.140 206 N CA 0.018 53.061 53.050 -0.012 0.000 0.788 206 N CB 2.146 40.619 38.487 -0.024 0.000 1.361 206 N HN 0.968 nan 8.380 nan 0.000 0.489 207 G N 0.029 108.827 108.800 -0.003 0.000 2.481 207 G HA2 0.125 4.084 3.960 -0.002 0.000 0.230 207 G HA3 0.125 4.084 3.960 -0.002 0.000 0.230 207 G C -0.878 174.029 174.900 0.011 0.000 1.210 207 G CA -0.159 44.944 45.100 0.005 0.000 0.936 207 G HN 1.900 nan 8.290 nan 0.000 0.583 208 S N -1.371 114.341 115.700 0.021 0.000 2.533 208 S HA 0.814 5.283 4.470 -0.002 0.000 0.271 208 S C -0.769 173.854 174.600 0.038 0.000 1.143 208 S CA -0.124 58.090 58.200 0.022 0.000 0.891 208 S CB 2.039 65.249 63.200 0.015 0.000 1.105 208 S HN 1.167 nan 8.310 nan 0.000 0.468 209 M N 2.111 121.738 119.600 0.045 0.000 2.520 209 M HA 0.425 4.904 4.480 -0.002 0.000 0.283 209 M C -0.283 176.053 176.300 0.061 0.000 1.237 209 M CA -0.584 54.757 55.300 0.068 0.000 0.885 209 M CB 2.869 35.543 32.600 0.123 0.000 1.727 209 M HN 0.980 nan 8.290 nan 0.000 0.468 210 T N -1.912 112.680 114.554 0.063 0.000 2.860 210 T HA 0.286 4.635 4.350 -0.002 0.000 0.299 210 T C -2.216 172.546 174.700 0.102 0.000 1.045 210 T CA -1.232 60.904 62.100 0.059 0.000 1.071 210 T CB 0.457 69.352 68.868 0.046 0.000 0.985 210 T HN 0.356 nan 8.240 nan 0.000 0.537 211 P HA -0.075 nan 4.420 nan 0.000 0.216 211 P C 0.981 178.399 177.300 0.196 0.000 1.150 211 P CA 0.981 64.178 63.100 0.161 0.000 0.843 211 P CB 0.027 31.785 31.700 0.096 0.000 0.787 212 D N -0.729 119.730 120.400 0.099 0.000 2.117 212 D HA -0.121 4.518 4.640 -0.002 0.000 0.198 212 D C 1.897 178.208 176.300 0.019 0.000 0.982 212 D CA 1.002 55.029 54.000 0.045 0.000 0.828 212 D CB -0.476 40.336 40.800 0.019 0.000 0.967 212 D HN 0.283 nan 8.370 nan 0.000 0.464 213 E N -0.224 120.007 120.200 0.051 0.000 2.085 213 E HA -0.180 4.169 4.350 -0.002 0.000 0.194 213 E C 1.876 178.509 176.600 0.055 0.000 0.994 213 E CA 0.583 57.007 56.400 0.040 0.000 0.801 213 E CB -0.221 29.515 29.700 0.060 0.000 0.743 213 E HN 0.270 nan 8.360 nan 0.000 0.453 214 F N 1.748 121.690 119.950 -0.014 0.000 2.126 214 F HA -0.188 4.338 4.527 -0.002 0.000 0.299 214 F C 2.078 177.811 175.800 -0.111 0.000 1.096 214 F CA 1.574 59.593 58.000 0.032 0.000 1.255 214 F CB -0.019 39.050 39.000 0.114 0.000 0.997 214 F HN -0.205 nan 8.300 nan 0.000 0.479 215 R N 0.006 120.203 120.500 -0.505 0.000 2.092 215 R HA -0.137 4.202 4.340 -0.002 0.000 0.231 215 R C 2.289 178.095 176.300 -0.823 0.000 1.119 215 R CA 1.739 57.227 56.100 -1.020 0.000 0.970 215 R CB -0.525 29.479 30.300 -0.492 0.000 0.864 215 R HN 0.458 nan 8.270 nan 0.000 0.440 216 Q N 0.074 119.634 119.800 -0.399 0.000 2.084 216 Q HA -0.136 4.203 4.340 -0.002 0.000 0.202 216 Q C 2.193 178.045 176.000 -0.247 0.000 0.978 216 Q CA 1.704 57.348 55.803 -0.264 0.000 0.844 216 Q CB -0.145 28.512 28.738 -0.136 0.000 0.898 216 Q HN 0.369 nan 8.270 nan 0.000 0.426 217 A N 1.074 123.760 122.820 -0.223 0.000 1.873 217 A HA -0.159 4.160 4.320 -0.002 0.000 0.215 217 A C 1.930 179.454 177.584 -0.100 0.000 1.186 217 A CA 1.352 53.318 52.037 -0.118 0.000 0.616 217 A CB -0.943 18.035 19.000 -0.037 0.000 0.823 217 A HN 0.580 nan 8.150 nan 0.000 0.442 218 F N 0.305 120.150 119.950 -0.176 0.000 2.293 218 F HA -0.044 4.483 4.527 -0.000 0.000 0.300 218 F C 1.576 177.322 175.800 -0.089 0.000 1.086 218 F CA 1.253 59.174 58.000 -0.133 0.000 1.375 218 F CB -0.553 38.379 39.000 -0.112 0.000 1.045 218 F HN 0.273 nan 8.300 nan 0.000 0.516 219 D N 1.207 121.499 120.400 -0.180 0.000 2.117 219 D HA -0.223 4.416 4.640 -0.002 0.000 0.197 219 D C 2.082 178.378 176.300 -0.007 0.000 0.987 219 D CA 1.410 55.378 54.000 -0.054 0.000 0.829 219 D CB -0.159 40.547 40.800 -0.158 0.000 0.961 219 D HN 0.284 nan 8.370 nan 0.000 0.460 220 L N 0.376 121.577 121.223 -0.036 0.000 2.083 220 L HA 0.061 4.400 4.340 -0.002 0.000 0.209 220 L C 2.118 178.997 176.870 0.014 0.000 1.083 220 L CA 1.935 56.767 54.840 -0.012 0.000 0.752 220 L CB -1.033 41.012 42.059 -0.024 0.000 0.899 220 L HN 0.110 nan 8.230 nan 0.000 0.433 221 A N -1.162 121.676 122.820 0.029 0.000 1.908 221 A HA -0.161 4.158 4.320 -0.002 0.000 0.218 221 A C 2.292 179.902 177.584 0.043 0.000 1.181 221 A CA 1.988 54.046 52.037 0.035 0.000 0.627 221 A CB -1.100 17.924 19.000 0.040 0.000 0.818 221 A HN 0.294 nan 8.150 nan 0.000 0.445 222 V N 0.210 120.162 119.914 0.064 0.000 2.343 222 V HA -0.299 3.820 4.120 -0.002 0.000 0.247 222 V C 2.461 178.578 176.094 0.039 0.000 1.051 222 V CA 2.408 64.740 62.300 0.052 0.000 1.036 222 V CB -0.677 31.188 31.823 0.071 0.000 0.654 222 V HN 0.579 nan 8.190 nan 0.000 0.451 223 K N 0.174 120.595 120.400 0.036 0.000 2.032 223 K HA -0.139 4.180 4.320 -0.002 0.000 0.209 223 K C 2.276 178.900 176.600 0.041 0.000 1.048 223 K CA 1.594 57.902 56.287 0.034 0.000 0.927 223 K CB -0.733 31.782 32.500 0.025 0.000 0.712 223 K HN 0.553 nan 8.250 nan 0.000 0.441 224 G N 1.610 110.433 108.800 0.038 0.000 2.418 224 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.217 224 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.217 224 G C 1.543 176.479 174.900 0.060 0.000 1.158 224 G CA 0.723 45.851 45.100 0.046 0.000 0.771 224 G HN 0.140 nan 8.290 nan 0.000 0.545 225 I N 1.129 121.729 120.570 0.049 0.000 2.208 225 I HA -0.216 3.953 4.170 -0.002 0.000 0.245 225 I C 2.482 178.650 176.117 0.086 0.000 1.097 225 I CA 0.979 62.309 61.300 0.051 0.000 1.363 225 I CB -0.198 37.809 38.000 0.011 0.000 1.051 225 I HN 0.090 nan 8.210 nan 0.000 0.413 226 N N 0.893 119.639 118.700 0.077 0.000 2.166 226 N HA -0.116 4.623 4.740 -0.002 0.000 0.186 226 N C 1.872 177.473 175.510 0.152 0.000 1.019 226 N CA 1.330 54.453 53.050 0.120 0.000 0.856 226 N CB -0.301 38.235 38.487 0.083 0.000 0.993 226 N HN 0.363 nan 8.380 nan 0.000 0.426 227 I N 0.863 121.499 120.570 0.109 0.000 2.179 227 I HA -0.217 3.952 4.170 -0.002 0.000 0.242 227 I C 1.972 178.160 176.117 0.120 0.000 1.088 227 I CA 0.908 62.266 61.300 0.097 0.000 1.357 227 I CB -0.192 37.851 38.000 0.072 0.000 1.051 227 I HN 0.022 nan 8.210 nan 0.000 0.409 228 I N -0.409 120.247 120.570 0.144 0.000 2.226 228 I HA -0.351 3.818 4.170 -0.002 0.000 0.245 228 I C 2.602 178.853 176.117 0.223 0.000 1.100 228 I CA 1.489 62.899 61.300 0.184 0.000 1.374 228 I CB -0.519 37.599 38.000 0.196 0.000 1.057 228 I HN 0.211 nan 8.210 nan 0.000 0.413 229 Y N 2.080 122.426 120.300 0.076 0.000 2.151 229 Y HA -0.357 4.192 4.550 -0.002 0.000 0.284 229 Y C 2.388 178.322 175.900 0.057 0.000 1.166 229 Y CA 2.106 60.245 58.100 0.066 0.000 1.163 229 Y CB -0.670 37.818 38.460 0.048 0.000 0.974 229 Y HN 0.253 nan 8.280 nan 0.000 0.511 230 N N -0.031 118.701 118.700 0.052 0.000 2.120 230 N HA -0.181 4.558 4.740 -0.002 0.000 0.188 230 N C 1.742 177.223 175.510 -0.049 0.000 1.024 230 N CA 1.893 54.908 53.050 -0.058 0.000 0.852 230 N CB -0.490 38.003 38.487 0.010 0.000 1.003 230 N HN 0.469 nan 8.380 nan 0.000 0.424 231 L N 0.112 121.339 121.223 0.007 0.000 2.083 231 L HA -0.116 4.223 4.340 -0.002 0.000 0.209 231 L C 2.175 179.038 176.870 -0.012 0.000 1.083 231 L CA 1.219 56.057 54.840 -0.004 0.000 0.752 231 L CB -0.493 41.571 42.059 0.009 0.000 0.899 231 L HN 0.315 nan 8.230 nan 0.000 0.433 232 E N 0.063 120.278 120.200 0.026 0.000 2.072 232 E HA -0.193 4.156 4.350 -0.002 0.000 0.191 232 E C 2.362 178.943 176.600 -0.032 0.000 0.985 232 E CA 0.900 57.326 56.400 0.043 0.000 0.801 232 E CB -0.018 29.759 29.700 0.128 0.000 0.750 232 E HN 0.401 nan 8.360 nan 0.000 0.452 233 R N 0.465 120.888 120.500 -0.130 0.000 2.083 233 R HA -0.172 4.167 4.340 -0.002 0.000 0.237 233 R C 2.698 178.955 176.300 -0.071 0.000 1.137 233 R CA 1.933 57.945 56.100 -0.147 0.000 0.951 233 R CB -0.444 29.696 30.300 -0.267 0.000 0.851 233 R HN 0.251 nan 8.270 nan 0.000 0.434 234 E N 0.829 120.993 120.200 -0.061 0.000 2.106 234 E HA -0.085 4.264 4.350 -0.002 0.000 0.192 234 E C 1.951 178.538 176.600 -0.022 0.000 0.984 234 E CA 1.228 57.607 56.400 -0.035 0.000 0.806 234 E CB -0.653 29.026 29.700 -0.034 0.000 0.750 234 E HN 0.521 nan 8.360 nan 0.000 0.458 235 A N 0.159 122.962 122.820 -0.028 0.000 1.877 235 A HA 0.022 4.341 4.320 -0.002 0.000 0.216 235 A C 2.361 179.942 177.584 -0.004 0.000 1.186 235 A CA 1.695 53.715 52.037 -0.028 0.000 0.620 235 A CB -0.340 18.634 19.000 -0.043 0.000 0.822 235 A HN 0.419 nan 8.150 nan 0.000 0.443 236 L N -0.346 120.886 121.223 0.015 0.000 2.131 236 L HA -0.080 4.259 4.340 -0.002 0.000 0.210 236 L C 2.191 179.123 176.870 0.104 0.000 1.092 236 L CA 1.869 56.740 54.840 0.053 0.000 0.759 236 L CB -0.743 41.344 42.059 0.047 0.000 0.903 236 L HN 0.385 nan 8.230 nan 0.000 0.435 237 K N -1.136 119.309 120.400 0.076 0.000 2.365 237 K HA -0.013 4.306 4.320 -0.002 0.000 0.197 237 K C 2.120 178.786 176.600 0.110 0.000 1.042 237 K CA 0.910 57.272 56.287 0.125 0.000 0.987 237 K CB 0.055 32.589 32.500 0.057 0.000 0.779 237 K HN 0.383 nan 8.250 nan 0.000 0.484 238 S N 2.093 117.812 115.700 0.032 0.000 2.400 238 S HA -0.224 4.245 4.470 -0.002 0.000 0.232 238 S C 1.885 176.454 174.600 -0.051 0.000 1.025 238 S CA 1.413 59.608 58.200 -0.009 0.000 0.993 238 S CB -0.308 62.874 63.200 -0.030 0.000 0.808 238 S HN 0.403 nan 8.310 nan 0.000 0.478 239 K N 0.151 120.471 120.400 -0.134 0.000 2.366 239 K HA 0.007 4.326 4.320 -0.002 0.000 0.198 239 K C 0.932 177.318 176.600 -0.357 0.000 1.044 239 K CA 0.777 56.892 56.287 -0.286 0.000 0.973 239 K CB -0.392 31.857 32.500 -0.418 0.000 0.767 239 K HN 0.527 nan 8.250 nan 0.000 0.475 240 Y N 0.444 120.737 120.300 -0.011 0.000 2.458 240 Y HA 0.318 4.867 4.550 -0.002 0.000 0.256 240 Y C 0.913 176.807 175.900 -0.009 0.000 1.159 240 Y CA -0.221 57.874 58.100 -0.009 0.000 1.261 240 Y CB 1.136 39.591 38.460 -0.009 0.000 1.119 240 Y HN 0.099 nan 8.280 nan 0.000 0.524 241 V N 0.000 119.965 119.914 0.085 0.000 2.409 241 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 241 V CA 0.000 62.332 62.300 0.054 0.000 1.235 241 V CB 0.000 31.859 31.823 0.060 0.000 1.184 241 V HN 0.000 nan 8.190 nan 0.000 0.556