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_H 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 0.000 176.279 176.600 -0.535 0.000 1.382 8 E CA 0.000 56.305 56.400 -0.158 0.000 0.976 8 E CB 0.000 29.634 29.700 -0.111 0.000 0.812 9 R N 4.396 124.474 120.500 -0.703 0.000 2.421 9 R HA 0.309 4.648 4.340 -0.000 0.000 0.305 9 R C -1.899 173.970 176.300 -0.719 0.000 1.039 9 R CA -1.322 54.089 56.100 -1.149 0.000 1.003 9 R CB -0.365 29.585 30.300 -0.584 0.000 0.959 9 R HN 0.210 nan 8.270 nan 0.000 0.427 10 P HA 0.052 nan 4.420 nan 0.000 0.274 10 P C -0.754 176.386 177.300 -0.267 0.000 1.231 10 P CA -0.516 62.347 63.100 -0.396 0.000 0.790 10 P CB 0.637 32.146 31.700 -0.318 0.000 0.951 11 K N 2.211 122.518 120.400 -0.155 0.000 2.339 11 K HA 0.149 4.469 4.320 -0.000 0.000 0.286 11 K C 0.518 177.085 176.600 -0.056 0.000 1.050 11 K CA -0.145 56.087 56.287 -0.092 0.000 0.956 11 K CB 0.028 32.490 32.500 -0.064 0.000 0.990 11 K HN 0.385 nan 8.250 nan 0.000 0.475 12 L N 4.044 125.251 121.223 -0.026 0.000 2.298 12 L HA 0.153 4.493 4.340 -0.000 0.000 0.209 12 L C 0.374 177.251 176.870 0.011 0.000 1.084 12 L CA 0.077 54.921 54.840 0.007 0.000 0.816 12 L CB 0.114 42.197 42.059 0.042 0.000 0.967 12 L HN 0.554 nan 8.230 nan 0.000 0.460 13 I N 0.413 120.987 120.570 0.007 0.000 2.378 13 I HA 0.296 4.466 4.170 -0.000 0.000 0.291 13 I C -0.113 176.004 176.117 -0.001 0.000 0.992 13 I CA -0.247 61.058 61.300 0.008 0.000 1.154 13 I CB 1.461 39.469 38.000 0.013 0.000 1.315 13 I HN -0.085 nan 8.210 nan 0.000 0.448 14 L N 4.552 125.774 121.223 -0.001 0.000 2.472 14 L HA 0.401 4.741 4.340 -0.000 0.000 0.256 14 L C 0.891 177.759 176.870 -0.003 0.000 1.111 14 L CA -0.764 54.072 54.840 -0.006 0.000 0.800 14 L CB 0.419 42.474 42.059 -0.006 0.000 1.286 14 L HN 0.562 nan 8.230 nan 0.000 0.479 15 D N -1.032 119.365 120.400 -0.005 0.000 2.378 15 D HA -0.147 4.493 4.640 -0.000 0.000 0.227 15 D C 0.715 177.014 176.300 -0.002 0.000 1.012 15 D CA 0.371 54.369 54.000 -0.004 0.000 0.905 15 D CB -0.420 40.377 40.800 -0.005 0.000 0.895 15 D HN 0.612 nan 8.370 nan 0.000 0.532 16 D N -0.939 119.460 120.400 -0.001 0.000 2.398 16 D HA 0.149 4.789 4.640 -0.000 0.000 0.210 16 D C 1.622 177.923 176.300 0.003 0.000 1.094 16 D CA 0.410 54.411 54.000 0.000 0.000 0.839 16 D CB 0.089 40.889 40.800 -0.000 0.000 0.963 16 D HN 0.238 nan 8.370 nan 0.000 0.506 17 G N 0.446 109.248 108.800 0.004 0.000 2.268 17 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.240 17 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.240 17 G C 0.341 175.246 174.900 0.009 0.000 1.010 17 G CA 0.280 45.384 45.100 0.007 0.000 0.618 17 G HN 0.481 nan 8.290 nan 0.000 0.516 18 K N 0.520 120.925 120.400 0.007 0.000 2.109 18 K HA 0.673 4.992 4.320 -0.000 0.000 0.243 18 K C 0.915 177.521 176.600 0.011 0.000 1.006 18 K CA -0.788 55.505 56.287 0.010 0.000 0.917 18 K CB 0.827 33.332 32.500 0.008 0.000 1.081 18 K HN 0.226 nan 8.250 nan 0.000 0.468 19 R N -0.232 120.277 120.500 0.015 0.000 2.541 19 R HA 0.101 4.441 4.340 -0.000 0.000 0.254 19 R C 1.490 177.800 176.300 0.017 0.000 1.130 19 R CA -0.126 55.985 56.100 0.019 0.000 1.152 19 R CB 0.387 30.704 30.300 0.027 0.000 1.222 19 R HN 0.806 nan 8.270 nan 0.000 0.579 20 T N -2.021 112.545 114.554 0.021 0.000 2.881 20 T HA -0.149 4.201 4.350 -0.000 0.000 0.270 20 T C 1.026 175.737 174.700 0.019 0.000 1.068 20 T CA 1.566 63.676 62.100 0.017 0.000 1.131 20 T CB -0.295 68.588 68.868 0.024 0.000 0.871 20 T HN 0.700 nan 8.240 nan 0.000 0.479 21 D N 0.493 120.907 120.400 0.024 0.000 2.339 21 D HA 0.301 4.941 4.640 -0.000 0.000 0.217 21 D C 1.587 177.896 176.300 0.016 0.000 1.050 21 D CA 0.402 54.415 54.000 0.022 0.000 0.856 21 D CB -0.552 40.265 40.800 0.029 0.000 0.922 21 D HN 0.577 nan 8.370 nan 0.000 0.518 22 G N 0.158 108.966 108.800 0.014 0.000 2.175 22 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 22 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 22 G C 0.337 175.243 174.900 0.011 0.000 0.982 22 G CA -0.214 44.891 45.100 0.009 0.000 0.641 22 G HN 0.419 nan 8.290 nan 0.000 0.527 23 R N 0.651 121.161 120.500 0.017 0.000 2.582 23 R HA 0.460 4.800 4.340 -0.000 0.000 0.271 23 R C 0.623 176.935 176.300 0.020 0.000 1.078 23 R CA -0.113 55.998 56.100 0.020 0.000 1.127 23 R CB 0.574 30.891 30.300 0.028 0.000 1.038 23 R HN 0.221 nan 8.270 nan 0.000 0.500 24 K N 2.249 122.662 120.400 0.020 0.000 2.168 24 K HA 0.089 4.409 4.320 -0.000 0.000 0.258 24 K C -1.625 174.991 176.600 0.026 0.000 1.010 24 K CA -1.575 54.724 56.287 0.021 0.000 0.929 24 K CB 0.619 33.130 32.500 0.019 0.000 0.998 24 K HN 0.263 nan 8.250 nan 0.000 0.479 25 P HA -0.199 nan 4.420 nan 0.000 0.218 25 P C 0.091 177.409 177.300 0.030 0.000 1.146 25 P CA 1.394 64.511 63.100 0.027 0.000 0.813 25 P CB 0.107 31.822 31.700 0.024 0.000 0.778 26 D N -1.437 118.982 120.400 0.031 0.000 2.491 26 D HA 0.032 4.672 4.640 -0.000 0.000 0.228 26 D C -0.141 176.187 176.300 0.046 0.000 1.183 26 D CA -0.035 53.986 54.000 0.035 0.000 0.827 26 D CB -0.302 40.515 40.800 0.029 0.000 0.989 26 D HN 0.170 nan 8.370 nan 0.000 0.494 27 E N 0.572 120.801 120.200 0.049 0.000 2.171 27 E HA 0.393 4.743 4.350 -0.000 0.000 0.271 27 E C -0.175 176.472 176.600 0.078 0.000 0.916 27 E CA -0.830 55.608 56.400 0.063 0.000 0.774 27 E CB 2.502 32.230 29.700 0.047 0.000 1.128 27 E HN 0.146 nan 8.360 nan 0.000 0.403 28 L N 2.901 124.193 121.223 0.116 0.000 2.417 28 L HA 0.294 4.633 4.340 -0.000 0.000 0.268 28 L C 1.013 177.963 176.870 0.134 0.000 1.158 28 L CA -0.263 54.660 54.840 0.138 0.000 0.819 28 L CB 0.357 42.535 42.059 0.199 0.000 1.112 28 L HN 0.374 nan 8.230 nan 0.000 0.458 29 R N 0.621 121.194 120.500 0.121 0.000 2.822 29 R HA 0.132 4.472 4.340 -0.000 0.000 0.277 29 R C 0.302 176.688 176.300 0.142 0.000 1.102 29 R CA -0.348 55.815 56.100 0.105 0.000 1.207 29 R CB 0.436 30.793 30.300 0.096 0.000 1.139 29 R HN 0.785 nan 8.270 nan 0.000 0.557 30 S N 0.409 116.166 115.700 0.096 0.000 2.579 30 S HA 0.214 4.684 4.470 -0.000 0.000 0.275 30 S C 0.203 174.890 174.600 0.144 0.000 1.345 30 S CA -0.395 57.866 58.200 0.101 0.000 1.031 30 S CB 0.349 63.564 63.200 0.024 0.000 0.892 30 S HN 0.374 nan 8.310 nan 0.000 0.529 31 I N 1.413 122.092 120.570 0.180 0.000 2.509 31 I HA 0.534 4.704 4.170 -0.000 0.000 0.293 31 I C -0.150 175.910 176.117 -0.095 0.000 1.020 31 I CA -0.546 60.781 61.300 0.046 0.000 1.088 31 I CB 2.145 40.167 38.000 0.035 0.000 1.267 31 I HN 0.713 nan 8.210 nan 0.000 0.430 32 K N 6.844 127.095 120.400 -0.249 0.000 2.482 32 K HA 0.730 5.050 4.320 -0.000 0.000 0.251 32 K C -1.799 174.504 176.600 -0.496 0.000 0.936 32 K CA -0.445 55.647 56.287 -0.324 0.000 0.791 32 K CB 1.771 34.159 32.500 -0.187 0.000 1.213 32 K HN 0.548 nan 8.250 nan 0.000 0.428 33 I N 3.722 123.978 120.570 -0.524 0.000 2.533 33 I HA 0.313 4.483 4.170 -0.000 0.000 0.290 33 I C -0.899 175.043 176.117 -0.292 0.000 1.056 33 I CA -0.630 60.396 61.300 -0.456 0.000 1.057 33 I CB 2.162 39.875 38.000 -0.478 0.000 1.240 33 I HN 0.688 nan 8.210 nan 0.000 0.423 34 E N 6.314 126.453 120.200 -0.102 0.000 2.340 34 E HA 0.736 5.086 4.350 -0.000 0.000 0.273 34 E C -1.981 174.649 176.600 0.050 0.000 0.891 34 E CA -0.897 55.524 56.400 0.035 0.000 0.757 34 E CB 2.629 32.469 29.700 0.233 0.000 1.231 34 E HN 0.277 nan 8.360 nan 0.000 0.439 35 L N 1.158 122.415 121.223 0.056 0.000 2.319 35 L HA 0.625 4.965 4.340 -0.000 0.000 0.267 35 L C 0.930 177.822 176.870 0.037 0.000 1.011 35 L CA 0.533 55.398 54.840 0.041 0.000 0.818 35 L CB 1.767 43.844 42.059 0.030 0.000 1.316 35 L HN 0.959 nan 8.230 nan 0.000 0.432 36 G N 1.184 109.997 108.800 0.021 0.000 2.273 36 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.280 36 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.280 36 G C 0.600 175.508 174.900 0.014 0.000 1.047 36 G CA 0.472 45.578 45.100 0.009 0.000 0.869 36 G HN 0.538 nan 8.290 nan 0.000 0.502 37 V N -0.663 119.264 119.914 0.022 0.000 3.235 37 V HA 0.359 4.479 4.120 -0.000 0.000 0.259 37 V C 1.278 177.384 176.094 0.020 0.000 1.133 37 V CA 1.189 63.506 62.300 0.028 0.000 1.128 37 V CB -0.003 31.848 31.823 0.046 0.000 0.757 37 V HN 0.419 nan 8.190 nan 0.000 0.469 38 L N 0.268 121.496 121.223 0.008 0.000 2.305 38 L HA 0.426 4.766 4.340 -0.000 0.000 0.284 38 L C 0.919 177.787 176.870 -0.004 0.000 1.013 38 L CA -0.598 54.246 54.840 0.006 0.000 0.819 38 L CB 1.615 43.675 42.059 0.002 0.000 1.227 38 L HN -0.082 nan 8.230 nan 0.000 0.417 39 K N 1.092 121.496 120.400 0.008 0.000 2.062 39 K HA -0.002 4.318 4.320 -0.000 0.000 0.205 39 K C 1.242 177.849 176.600 0.011 0.000 1.051 39 K CA 1.278 57.569 56.287 0.006 0.000 0.941 39 K CB 0.050 32.556 32.500 0.010 0.000 0.719 39 K HN 0.439 nan 8.250 nan 0.000 0.440 40 N N 0.293 119.012 118.700 0.032 0.000 2.370 40 N HA 0.097 4.837 4.740 -0.000 0.000 0.198 40 N C -0.488 175.085 175.510 0.106 0.000 1.156 40 N CA 0.160 53.250 53.050 0.066 0.000 0.839 40 N CB 0.618 39.153 38.487 0.079 0.000 0.989 40 N HN 0.068 nan 8.380 nan 0.000 0.468 41 A N -0.022 122.784 122.820 -0.023 0.000 2.330 41 A HA 0.385 4.704 4.320 -0.000 0.000 0.329 41 A C 0.526 177.982 177.584 -0.213 0.000 1.135 41 A CA -0.607 51.263 52.037 -0.279 0.000 0.817 41 A CB 1.371 20.073 19.000 -0.497 0.000 1.269 41 A HN -0.067 nan 8.150 nan 0.000 0.469 42 D N 0.267 120.499 120.400 -0.279 0.000 2.234 42 D HA 0.171 4.811 4.640 -0.000 0.000 0.205 42 D C 0.786 177.009 176.300 -0.129 0.000 0.962 42 D CA 1.806 55.720 54.000 -0.143 0.000 0.855 42 D CB 0.381 41.115 40.800 -0.109 0.000 0.951 42 D HN 0.721 nan 8.370 nan 0.000 0.500 43 G N -0.587 108.108 108.800 -0.175 0.000 2.742 43 G HA2 0.491 4.451 3.960 -0.000 0.000 0.296 43 G HA3 0.491 4.451 3.960 -0.000 0.000 0.296 43 G C -1.333 173.500 174.900 -0.112 0.000 1.436 43 G CA -0.440 44.596 45.100 -0.107 0.000 0.928 43 G HN 0.044 nan 8.290 nan 0.000 0.520 44 S N -1.064 114.605 115.700 -0.051 0.000 2.537 44 S HA 0.929 5.399 4.470 -0.000 0.000 0.271 44 S C -0.633 173.979 174.600 0.020 0.000 1.148 44 S CA -0.282 57.905 58.200 -0.021 0.000 0.868 44 S CB 1.748 64.932 63.200 -0.026 0.000 1.115 44 S HN 2.355 nan 8.310 nan 0.000 0.461 45 A N 1.536 124.386 122.820 0.050 0.000 2.549 45 A HA 0.820 5.140 4.320 -0.000 0.000 0.297 45 A C -1.330 176.315 177.584 0.101 0.000 1.061 45 A CA -0.812 51.271 52.037 0.077 0.000 0.690 45 A CB 1.055 20.115 19.000 0.100 0.000 1.287 45 A HN 0.871 nan 8.150 nan 0.000 0.402 46 I N 1.300 121.928 120.570 0.098 0.000 2.378 46 I HA 0.458 4.627 4.170 -0.000 0.000 0.291 46 I C -1.046 175.149 176.117 0.130 0.000 0.992 46 I CA -0.297 61.073 61.300 0.115 0.000 1.154 46 I CB 1.544 39.596 38.000 0.088 0.000 1.315 46 I HN 0.659 nan 8.210 nan 0.000 0.448 47 F N 5.300 125.270 119.950 0.034 0.000 2.507 47 F HA 0.462 4.989 4.527 -0.000 0.000 0.325 47 F C -0.384 175.434 175.800 0.031 0.000 1.116 47 F CA -0.353 57.661 58.000 0.023 0.000 0.930 47 F CB 1.493 40.510 39.000 0.027 0.000 1.146 47 F HN 0.409 nan 8.300 nan 0.000 0.447 48 E N 6.773 127.063 120.200 0.149 0.000 2.218 48 E HA 0.361 4.711 4.350 -0.000 0.000 0.263 48 E C -0.987 175.755 176.600 0.236 0.000 0.879 48 E CA -0.751 55.760 56.400 0.184 0.000 0.762 48 E CB 2.291 32.023 29.700 0.052 0.000 1.166 48 E HN 0.518 nan 8.360 nan 0.000 0.415 49 M N 2.695 122.468 119.600 0.289 0.000 2.043 49 M HA 0.274 4.754 4.480 -0.000 0.000 0.322 49 M C 0.738 177.123 176.300 0.142 0.000 0.962 49 M CA -0.074 55.365 55.300 0.232 0.000 0.927 49 M CB 1.224 33.970 32.600 0.244 0.000 1.466 49 M HN 0.898 nan 8.290 nan 0.000 0.412 50 G N 4.000 112.868 108.800 0.112 0.000 2.665 50 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.326 50 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.326 50 G C 0.585 175.531 174.900 0.077 0.000 1.231 50 G CA 0.645 45.794 45.100 0.081 0.000 0.992 50 G HN 0.702 nan 8.290 nan 0.000 0.549 51 N N 1.343 120.086 118.700 0.072 0.000 2.280 51 N HA 0.159 4.899 4.740 -0.000 0.000 0.192 51 N C 0.400 175.957 175.510 0.078 0.000 1.109 51 N CA 0.880 53.971 53.050 0.068 0.000 0.855 51 N CB 0.361 38.883 38.487 0.058 0.000 0.974 51 N HN 0.477 nan 8.380 nan 0.000 0.482 52 T N 1.725 116.332 114.554 0.089 0.000 2.749 52 T HA 0.306 4.656 4.350 -0.000 0.000 0.295 52 T C 0.120 174.893 174.700 0.122 0.000 0.936 52 T CA -0.079 62.078 62.100 0.094 0.000 1.060 52 T CB 0.837 69.758 68.868 0.089 0.000 0.904 52 T HN -0.025 nan 8.240 nan 0.000 0.500 53 K N 1.972 122.439 120.400 0.111 0.000 2.471 53 K HA 0.723 5.043 4.320 -0.000 0.000 0.252 53 K C -0.999 175.671 176.600 0.116 0.000 0.938 53 K CA -0.813 55.551 56.287 0.128 0.000 0.796 53 K CB 2.380 34.945 32.500 0.109 0.000 1.161 53 K HN 0.597 nan 8.250 nan 0.000 0.425 54 A N 3.332 126.238 122.820 0.142 0.000 2.401 54 A HA 0.727 5.047 4.320 -0.000 0.000 0.310 54 A C -1.288 176.375 177.584 0.131 0.000 1.075 54 A CA -0.807 51.300 52.037 0.117 0.000 0.746 54 A CB 1.024 20.090 19.000 0.109 0.000 1.277 54 A HN 0.830 nan 8.150 nan 0.000 0.425 55 I N 1.182 121.818 120.570 0.110 0.000 2.474 55 I HA 0.741 4.911 4.170 -0.000 0.000 0.294 55 I C -0.045 176.140 176.117 0.114 0.000 1.005 55 I CA -0.538 60.829 61.300 0.111 0.000 1.113 55 I CB 1.689 39.750 38.000 0.102 0.000 1.289 55 I HN 0.808 nan 8.210 nan 0.000 0.436 56 A N 5.926 128.811 122.820 0.110 0.000 2.386 56 A HA 0.933 5.253 4.320 -0.000 0.000 0.311 56 A C -1.241 176.395 177.584 0.086 0.000 1.068 56 A CA -0.479 51.626 52.037 0.113 0.000 0.743 56 A CB 1.611 20.671 19.000 0.100 0.000 1.258 56 A HN 0.884 nan 8.150 nan 0.000 0.429 57 A N 1.213 124.102 122.820 0.115 0.000 2.371 57 A HA 0.724 5.044 4.320 -0.000 0.000 0.311 57 A C -1.079 176.493 177.584 -0.019 0.000 1.068 57 A CA -0.475 51.560 52.037 -0.004 0.000 0.744 57 A CB 1.449 20.466 19.000 0.029 0.000 1.239 57 A HN 1.209 nan 8.150 nan 0.000 0.435 58 V N 2.255 122.028 119.914 -0.234 0.000 2.495 58 V HA 0.396 4.516 4.120 -0.000 0.000 0.298 58 V C -1.435 174.401 176.094 -0.430 0.000 1.031 58 V CA -0.319 61.886 62.300 -0.159 0.000 0.871 58 V CB 1.256 33.026 31.823 -0.088 0.000 0.988 58 V HN 0.759 nan 8.190 nan 0.000 0.432 59 Y N 3.020 123.377 120.300 0.096 0.000 2.478 59 Y HA 0.607 5.157 4.550 -0.000 0.000 0.329 59 Y C 1.067 176.973 175.900 0.009 0.000 0.967 59 Y CA -0.413 57.720 58.100 0.056 0.000 1.255 59 Y CB 1.317 39.828 38.460 0.085 0.000 1.103 59 Y HN 0.768 nan 8.280 nan 0.000 0.497 60 G N 3.479 112.297 108.800 0.030 0.000 2.661 60 G HA2 0.167 4.127 3.960 -0.000 0.000 0.272 60 G HA3 0.167 4.127 3.960 -0.000 0.000 0.272 60 G C -2.608 172.232 174.900 -0.101 0.000 1.296 60 G CA -1.237 43.821 45.100 -0.070 0.000 0.998 60 G HN 0.324 nan 8.290 nan 0.000 0.553 61 P HA 0.174 nan 4.420 nan 0.000 0.263 61 P C -0.539 176.695 177.300 -0.110 0.000 1.195 61 P CA 0.609 63.544 63.100 -0.275 0.000 0.762 61 P CB 0.319 31.619 31.700 -0.667 0.000 0.799 62 K N 1.210 121.586 120.400 -0.041 0.000 2.527 62 K HA 0.408 4.728 4.320 -0.000 0.000 0.260 62 K C -0.754 175.855 176.600 0.014 0.000 0.937 62 K CA -1.016 55.271 56.287 -0.001 0.000 0.826 62 K CB 1.764 34.274 32.500 0.017 0.000 1.359 62 K HN 0.182 nan 8.250 nan 0.000 0.434 63 E N 1.951 122.162 120.200 0.020 0.000 2.568 63 E HA -0.108 4.242 4.350 -0.000 0.000 0.262 63 E C -0.673 175.935 176.600 0.014 0.000 0.961 63 E CA 0.580 56.993 56.400 0.021 0.000 0.945 63 E CB 0.547 30.259 29.700 0.021 0.000 0.924 63 E HN 0.383 nan 8.360 nan 0.000 0.467 64 M N 2.846 122.452 119.600 0.009 0.000 2.209 64 M HA 0.123 4.603 4.480 -0.000 0.000 0.355 64 M C 1.549 177.842 176.300 -0.012 0.000 1.171 64 M CA -0.015 55.283 55.300 -0.004 0.000 1.069 64 M CB 0.877 33.469 32.600 -0.014 0.000 1.622 64 M HN 0.906 nan 8.290 nan 0.000 0.459 65 H N 3.589 122.651 119.070 -0.013 0.000 2.296 65 H HA -0.071 4.485 4.556 -0.000 0.000 0.291 65 H C -1.565 173.757 175.328 -0.012 0.000 1.074 65 H CA 1.898 57.940 56.048 -0.010 0.000 1.176 65 H CB -2.888 26.868 29.762 -0.010 0.000 1.357 65 H HN 0.615 nan 8.280 nan 0.000 0.520 66 P HA 0.368 nan 4.420 nan 0.000 0.295 66 P C 0.353 177.598 177.300 -0.091 0.000 1.354 66 P CA -0.359 62.722 63.100 -0.032 0.000 0.814 66 P CB 1.347 33.020 31.700 -0.046 0.000 0.935 67 R N 2.547 123.049 120.500 0.004 0.000 2.127 67 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 67 R C 2.111 178.408 176.300 -0.005 0.000 1.134 67 R CA 1.469 57.572 56.100 0.004 0.000 0.975 67 R CB -0.344 29.980 30.300 0.040 0.000 0.865 67 R HN 0.642 nan 8.270 nan 0.000 0.447 68 H N -0.442 118.634 119.070 0.010 0.000 2.518 68 H HA -0.103 4.453 4.556 -0.000 0.000 0.289 68 H C 1.503 176.837 175.328 0.009 0.000 1.051 68 H CA 1.003 57.056 56.048 0.009 0.000 1.280 68 H CB -0.202 29.564 29.762 0.007 0.000 1.380 68 H HN 0.308 nan 8.280 nan 0.000 0.566 69 L N 1.905 122.837 121.223 -0.485 0.000 2.558 69 L HA 0.048 4.388 4.340 -0.000 0.000 0.225 69 L C 1.114 177.908 176.870 -0.126 0.000 1.128 69 L CA 0.062 54.715 54.840 -0.312 0.000 0.868 69 L CB 0.068 41.905 42.059 -0.370 0.000 1.006 69 L HN 0.247 nan 8.230 nan 0.000 0.454 70 S N -0.205 115.445 115.700 -0.084 0.000 2.681 70 S HA 0.590 5.059 4.470 -0.000 0.000 0.270 70 S C -0.384 174.212 174.600 -0.006 0.000 1.209 70 S CA -0.659 57.522 58.200 -0.031 0.000 0.988 70 S CB 1.411 64.603 63.200 -0.014 0.000 1.006 70 S HN 0.072 nan 8.310 nan 0.000 0.558 71 L N 0.962 122.190 121.223 0.008 0.000 2.354 71 L HA 0.465 4.804 4.340 -0.000 0.000 0.269 71 L C -1.624 175.258 176.870 0.021 0.000 1.005 71 L CA -2.346 52.504 54.840 0.015 0.000 0.819 71 L CB 2.556 44.624 42.059 0.016 0.000 1.311 71 L HN 0.522 nan 8.230 nan 0.000 0.423 72 P HA -0.084 nan 4.420 nan 0.000 0.224 72 P C 0.286 177.595 177.300 0.016 0.000 1.157 72 P CA 0.984 64.095 63.100 0.018 0.000 0.799 72 P CB 0.293 32.002 31.700 0.016 0.000 0.809 73 D N -0.356 120.052 120.400 0.014 0.000 2.392 73 D HA 0.027 4.667 4.640 -0.000 0.000 0.206 73 D C 0.806 177.111 176.300 0.008 0.000 1.046 73 D CA 0.193 54.197 54.000 0.007 0.000 0.865 73 D CB 0.388 41.190 40.800 0.003 0.000 0.969 73 D HN 0.284 nan 8.370 nan 0.000 0.509 74 R N -0.743 119.772 120.500 0.024 0.000 2.747 74 R HA 0.704 5.044 4.340 -0.000 0.000 0.272 74 R C -1.309 175.032 176.300 0.069 0.000 1.032 74 R CA -0.954 55.169 56.100 0.039 0.000 0.896 74 R CB 0.706 31.024 30.300 0.031 0.000 1.253 74 R HN -0.065 nan 8.270 nan 0.000 0.461 75 A N 0.780 123.666 122.820 0.108 0.000 2.322 75 A HA 0.565 4.885 4.320 -0.000 0.000 0.269 75 A C -0.358 177.263 177.584 0.062 0.000 1.094 75 A CA -0.671 51.434 52.037 0.113 0.000 0.807 75 A CB 0.855 19.962 19.000 0.179 0.000 1.047 75 A HN 0.361 nan 8.150 nan 0.000 0.487 76 V N 3.103 123.040 119.914 0.038 0.000 2.407 76 V HA 0.233 4.352 4.120 -0.000 0.000 0.278 76 V C 0.053 176.152 176.094 0.007 0.000 1.037 76 V CA -0.225 62.084 62.300 0.015 0.000 0.900 76 V CB 1.043 32.864 31.823 -0.003 0.000 0.983 76 V HN 0.690 nan 8.190 nan 0.000 0.459 77 L N 6.153 127.376 121.223 0.001 0.000 2.305 77 L HA 0.533 4.873 4.340 -0.000 0.000 0.281 77 L C 0.178 177.023 176.870 -0.042 0.000 1.085 77 L CA -0.375 54.456 54.840 -0.015 0.000 0.813 77 L CB 1.033 43.086 42.059 -0.010 0.000 1.157 77 L HN 0.574 nan 8.230 nan 0.000 0.436 78 R N 2.591 123.048 120.500 -0.072 0.000 2.360 78 R HA 0.598 4.938 4.340 -0.000 0.000 0.318 78 R C -1.202 174.971 176.300 -0.212 0.000 0.950 78 R CA -0.422 55.603 56.100 -0.125 0.000 0.837 78 R CB 2.066 32.289 30.300 -0.128 0.000 1.165 78 R HN 0.308 nan 8.270 nan 0.000 0.458 79 V N 3.248 123.052 119.914 -0.183 0.000 2.604 79 V HA 0.512 4.632 4.120 -0.000 0.000 0.305 79 V C -0.288 175.703 176.094 -0.173 0.000 1.043 79 V CA -0.876 61.314 62.300 -0.184 0.000 0.888 79 V CB 2.012 33.788 31.823 -0.078 0.000 0.995 79 V HN 0.624 nan 8.190 nan 0.000 0.429 80 R N 2.948 123.330 120.500 -0.195 0.000 2.409 80 R HA 0.418 4.758 4.340 -0.000 0.000 0.313 80 R C -1.903 174.452 176.300 0.092 0.000 0.953 80 R CA -0.617 55.448 56.100 -0.058 0.000 0.849 80 R CB 1.407 31.653 30.300 -0.089 0.000 1.171 80 R HN 0.775 nan 8.270 nan 0.000 0.458 81 Y N 5.013 125.325 120.300 0.020 0.000 2.335 81 Y HA 0.328 4.878 4.550 -0.000 0.000 0.339 81 Y C -1.206 174.763 175.900 0.115 0.000 0.987 81 Y CA -0.295 57.834 58.100 0.048 0.000 1.140 81 Y CB 0.549 39.014 38.460 0.008 0.000 1.173 81 Y HN 0.547 nan 8.280 nan 0.000 0.486 82 H N 7.624 126.392 119.070 -0.503 0.000 2.894 82 H HA 0.435 4.991 4.556 -0.000 0.000 0.367 82 H C -1.525 173.530 175.328 -0.455 0.000 1.144 82 H CA -0.952 54.868 56.048 -0.380 0.000 1.180 82 H CB 1.615 31.290 29.762 -0.145 0.000 1.758 82 H HN 0.767 nan 8.280 nan 0.000 0.541 83 M N 3.846 122.853 119.600 -0.988 0.000 2.205 83 M HA 0.163 4.643 4.480 -0.000 0.000 0.344 83 M C 0.473 176.304 176.300 -0.783 0.000 1.085 83 M CA -0.968 53.915 55.300 -0.695 0.000 1.001 83 M CB 1.582 33.905 32.600 -0.462 0.000 1.626 83 M HN 0.645 nan 8.290 nan 0.000 0.442 84 T N -0.128 114.118 114.554 -0.513 0.000 2.926 84 T HA 0.183 4.533 4.350 -0.000 0.000 0.307 84 T C -2.059 172.276 174.700 -0.607 0.000 1.059 84 T CA -1.193 60.547 62.100 -0.599 0.000 1.122 84 T CB 0.374 68.702 68.868 -0.900 0.000 0.972 84 T HN 0.397 nan 8.240 nan 0.000 0.545 85 P HA -0.013 nan 4.420 nan 0.000 0.221 85 P C 0.657 177.846 177.300 -0.185 0.000 1.145 85 P CA 0.771 63.700 63.100 -0.285 0.000 0.795 85 P CB -0.207 31.405 31.700 -0.146 0.000 0.775 86 F N -2.217 117.724 119.950 -0.014 0.000 2.668 86 F HA 0.381 4.908 4.527 -0.000 0.000 0.297 86 F C 1.343 177.136 175.800 -0.011 0.000 1.124 86 F CA -0.491 57.505 58.000 -0.007 0.000 1.353 86 F CB -1.502 37.499 39.000 0.002 0.000 0.992 86 F HN -0.166 nan 8.300 nan 0.000 0.524 87 S N -1.133 114.577 115.700 0.015 0.000 2.501 87 S HA 0.113 4.583 4.470 -0.000 0.000 0.220 87 S C 0.839 175.464 174.600 0.043 0.000 0.997 87 S CA 0.536 58.763 58.200 0.045 0.000 0.919 87 S CB -0.890 62.264 63.200 -0.076 0.000 0.778 87 S HN 0.463 nan 8.310 nan 0.000 0.523 88 T N -1.660 112.912 114.554 0.029 0.000 2.883 88 T HA 0.456 4.806 4.350 -0.000 0.000 0.284 88 T C 0.005 174.730 174.700 0.042 0.000 1.041 88 T CA -0.707 61.408 62.100 0.026 0.000 1.007 88 T CB 1.137 70.004 68.868 -0.001 0.000 1.220 88 T HN -0.144 nan 8.240 nan 0.000 0.552 89 D N 0.377 120.799 120.400 0.035 0.000 2.117 89 D HA -0.016 4.624 4.640 -0.000 0.000 0.198 89 D C 0.373 176.694 176.300 0.035 0.000 0.982 89 D CA 1.210 55.233 54.000 0.039 0.000 0.828 89 D CB 0.347 41.169 40.800 0.036 0.000 0.967 89 D HN 0.584 nan 8.370 nan 0.000 0.464 90 E N 1.077 121.291 120.200 0.024 0.000 2.216 90 E HA 0.206 4.556 4.350 -0.000 0.000 0.279 90 E C -0.006 176.602 176.600 0.013 0.000 0.997 90 E CA -0.564 55.847 56.400 0.019 0.000 0.817 90 E CB 1.974 31.680 29.700 0.011 0.000 1.096 90 E HN -0.043 nan 8.360 nan 0.000 0.393 91 R N 3.220 123.731 120.500 0.018 0.000 2.484 91 R HA -0.013 4.327 4.340 -0.000 0.000 0.293 91 R C -0.270 176.021 176.300 -0.014 0.000 1.023 91 R CA 0.278 56.385 56.100 0.012 0.000 1.037 91 R CB 0.348 30.663 30.300 0.025 0.000 0.951 91 R HN 0.321 nan 8.270 nan 0.000 0.418 92 K N 3.423 123.795 120.400 -0.045 0.000 2.249 92 K HA 0.029 4.349 4.320 -0.000 0.000 0.280 92 K C 0.106 176.673 176.600 -0.055 0.000 1.033 92 K CA -0.592 55.656 56.287 -0.065 0.000 0.946 92 K CB 0.622 33.051 32.500 -0.118 0.000 1.005 92 K HN 0.525 nan 8.250 nan 0.000 0.469 93 N N 4.258 122.938 118.700 -0.033 0.000 2.447 93 N HA -0.015 4.725 4.740 -0.000 0.000 0.263 93 N C -1.481 174.025 175.510 -0.007 0.000 1.226 93 N CA -1.166 51.876 53.050 -0.013 0.000 0.906 93 N CB 0.877 39.363 38.487 -0.002 0.000 1.060 93 N HN 0.342 nan 8.380 nan 0.000 0.468 94 P HA -0.055 nan 4.420 nan 0.000 0.222 94 P C -0.024 177.381 177.300 0.175 0.000 1.147 94 P CA 0.484 63.660 63.100 0.127 0.000 0.790 94 P CB 0.046 31.803 31.700 0.096 0.000 0.780 95 A N 1.844 124.710 122.820 0.077 0.000 2.540 95 A HA 0.264 4.584 4.320 -0.000 0.000 0.239 95 A C -2.084 175.545 177.584 0.075 0.000 1.061 95 A CA -0.757 51.316 52.037 0.060 0.000 0.758 95 A CB -1.148 17.871 19.000 0.031 0.000 0.991 95 A HN 0.106 nan 8.150 nan 0.000 0.502 96 P HA 0.203 nan 4.420 nan 0.000 0.271 96 P C -0.087 177.246 177.300 0.054 0.000 1.220 96 P CA -0.061 63.094 63.100 0.090 0.000 0.768 96 P CB 0.911 32.661 31.700 0.085 0.000 0.848 97 S N 2.909 118.638 115.700 0.048 0.000 2.632 97 S HA 0.312 4.782 4.470 -0.000 0.000 0.271 97 S C 1.270 175.891 174.600 0.035 0.000 1.260 97 S CA -0.744 57.474 58.200 0.031 0.000 1.010 97 S CB 1.198 64.410 63.200 0.019 0.000 0.965 97 S HN 0.302 nan 8.310 nan 0.000 0.534 98 R N 0.613 121.125 120.500 0.020 0.000 2.103 98 R HA -0.143 4.197 4.340 -0.000 0.000 0.242 98 R C 2.503 178.813 176.300 0.017 0.000 1.142 98 R CA 1.669 57.778 56.100 0.014 0.000 0.960 98 R CB -0.459 29.843 30.300 0.004 0.000 0.858 98 R HN 0.703 nan 8.270 nan 0.000 0.439 99 R N 1.486 121.997 120.500 0.019 0.000 2.083 99 R HA -0.187 4.152 4.340 -0.000 0.000 0.237 99 R C 1.827 178.161 176.300 0.057 0.000 1.137 99 R CA 1.860 57.972 56.100 0.021 0.000 0.951 99 R CB -0.056 30.259 30.300 0.024 0.000 0.851 99 R HN 0.341 nan 8.270 nan 0.000 0.434 100 E N -0.002 120.265 120.200 0.112 0.000 2.110 100 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 100 E C 2.039 178.729 176.600 0.149 0.000 0.988 100 E CA 1.345 57.876 56.400 0.219 0.000 0.804 100 E CB -0.059 29.750 29.700 0.183 0.000 0.745 100 E HN 0.415 nan 8.360 nan 0.000 0.458 101 I N 1.037 121.654 120.570 0.078 0.000 2.202 101 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 101 I C 2.679 178.804 176.117 0.015 0.000 1.091 101 I CA 1.138 62.465 61.300 0.045 0.000 1.368 101 I CB -0.202 37.815 38.000 0.029 0.000 1.058 101 I HN 0.127 nan 8.210 nan 0.000 0.410 102 E N 1.459 121.657 120.200 -0.003 0.000 2.031 102 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 102 E C 2.367 178.926 176.600 -0.068 0.000 0.994 102 E CA 1.358 57.738 56.400 -0.032 0.000 0.800 102 E CB -0.073 29.605 29.700 -0.038 0.000 0.752 102 E HN 0.447 nan 8.360 nan 0.000 0.447 103 L N 0.652 121.808 121.223 -0.111 0.000 2.131 103 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 103 L C 2.709 179.457 176.870 -0.203 0.000 1.092 103 L CA 0.878 55.561 54.840 -0.261 0.000 0.759 103 L CB -0.330 41.381 42.059 -0.580 0.000 0.903 103 L HN 0.125 nan 8.230 nan 0.000 0.435 104 S N -0.289 115.382 115.700 -0.049 0.000 2.359 104 S HA -0.221 4.249 4.470 -0.000 0.000 0.224 104 S C 2.016 176.600 174.600 -0.028 0.000 1.035 104 S CA 1.387 59.596 58.200 0.015 0.000 1.018 104 S CB -0.157 63.079 63.200 0.060 0.000 0.876 104 S HN 0.329 nan 8.310 nan 0.000 0.448 105 K N 1.088 121.468 120.400 -0.033 0.000 2.026 105 K HA -0.071 4.249 4.320 -0.000 0.000 0.208 105 K C 2.051 178.625 176.600 -0.044 0.000 1.048 105 K CA 1.307 57.575 56.287 -0.033 0.000 0.929 105 K CB -0.397 32.086 32.500 -0.027 0.000 0.713 105 K HN 0.202 nan 8.250 nan 0.000 0.439 106 V N 1.917 121.793 119.914 -0.064 0.000 2.287 106 V HA -0.280 3.839 4.120 -0.000 0.000 0.248 106 V C 2.401 178.454 176.094 -0.068 0.000 1.053 106 V CA 1.854 64.113 62.300 -0.068 0.000 1.027 106 V CB -0.323 31.444 31.823 -0.093 0.000 0.646 106 V HN 0.310 nan 8.190 nan 0.000 0.447 107 I N -0.575 119.940 120.570 -0.091 0.000 2.179 107 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 107 I C 2.743 178.837 176.117 -0.038 0.000 1.088 107 I CA 1.800 63.058 61.300 -0.071 0.000 1.357 107 I CB -0.476 37.478 38.000 -0.077 0.000 1.051 107 I HN 0.218 nan 8.210 nan 0.000 0.409 108 R N 1.140 121.620 120.500 -0.033 0.000 2.096 108 R HA -0.229 4.110 4.340 -0.000 0.000 0.240 108 R C 2.156 178.446 176.300 -0.017 0.000 1.139 108 R CA 1.981 58.066 56.100 -0.025 0.000 0.952 108 R CB -0.202 30.082 30.300 -0.028 0.000 0.854 108 R HN 0.421 nan 8.270 nan 0.000 0.436 109 E N -0.317 119.871 120.200 -0.019 0.000 2.110 109 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 109 E C 1.951 178.548 176.600 -0.006 0.000 0.988 109 E CA 1.045 57.438 56.400 -0.011 0.000 0.804 109 E CB -0.108 29.585 29.700 -0.012 0.000 0.745 109 E HN 0.475 nan 8.360 nan 0.000 0.458 110 A N 1.378 124.191 122.820 -0.011 0.000 1.883 110 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 110 A C 2.209 179.794 177.584 0.001 0.000 1.186 110 A CA 1.163 53.197 52.037 -0.005 0.000 0.624 110 A CB -0.673 18.317 19.000 -0.017 0.000 0.822 110 A HN 0.138 nan 8.150 nan 0.000 0.444 111 L N -0.792 120.430 121.223 -0.001 0.000 2.093 111 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 111 L C 2.523 179.403 176.870 0.016 0.000 1.085 111 L CA 1.349 56.194 54.840 0.008 0.000 0.755 111 L CB -0.563 41.499 42.059 0.005 0.000 0.904 111 L HN 0.471 nan 8.230 nan 0.000 0.435 112 E N -0.093 120.113 120.200 0.011 0.000 2.204 112 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 112 E C 2.210 178.821 176.600 0.018 0.000 0.990 112 E CA 1.440 57.850 56.400 0.016 0.000 0.821 112 E CB -0.014 29.692 29.700 0.010 0.000 0.750 112 E HN 0.532 nan 8.360 nan 0.000 0.477 113 S N -0.156 115.552 115.700 0.015 0.000 2.522 113 S HA 0.110 4.580 4.470 -0.000 0.000 0.227 113 S C 1.781 176.393 174.600 0.019 0.000 0.986 113 S CA 0.551 58.760 58.200 0.015 0.000 0.929 113 S CB 0.471 63.678 63.200 0.013 0.000 0.769 113 S HN 0.241 nan 8.310 nan 0.000 0.529 114 A N 1.049 123.884 122.820 0.025 0.000 1.984 114 A HA 0.547 4.867 4.320 -0.000 0.000 0.203 114 A C 0.790 178.399 177.584 0.043 0.000 1.292 114 A CA 0.121 52.177 52.037 0.032 0.000 0.782 114 A CB -0.160 18.860 19.000 0.033 0.000 0.924 114 A HN 0.350 nan 8.150 nan 0.000 0.475 115 V N 2.015 121.959 119.914 0.049 0.000 2.555 115 V HA 0.115 4.235 4.120 -0.000 0.000 0.286 115 V C 0.269 176.410 176.094 0.079 0.000 1.044 115 V CA -0.022 62.322 62.300 0.073 0.000 1.026 115 V CB 0.979 32.848 31.823 0.076 0.000 0.981 115 V HN 0.428 nan 8.190 nan 0.000 0.480 116 L N 6.172 127.452 121.223 0.095 0.000 2.416 116 L HA 0.051 4.391 4.340 -0.000 0.000 0.243 116 L C 1.518 178.433 176.870 0.076 0.000 1.373 116 L CA -0.174 54.700 54.840 0.058 0.000 1.227 116 L CB -0.032 42.039 42.059 0.020 0.000 1.428 116 L HN 0.806 nan 8.230 nan 0.000 0.425 117 V N -1.893 118.077 119.914 0.094 0.000 2.594 117 V HA -0.219 3.901 4.120 -0.000 0.000 0.253 117 V C 1.890 178.020 176.094 0.061 0.000 1.069 117 V CA 1.350 63.732 62.300 0.136 0.000 1.082 117 V CB -0.466 31.415 31.823 0.096 0.000 0.680 117 V HN 0.563 nan 8.190 nan 0.000 0.469 118 E N 0.840 121.029 120.200 -0.017 0.000 2.265 118 E HA -0.087 4.263 4.350 -0.000 0.000 0.196 118 E C 1.807 178.313 176.600 -0.157 0.000 0.996 118 E CA 0.955 57.321 56.400 -0.058 0.000 0.832 118 E CB -0.467 29.201 29.700 -0.054 0.000 0.756 118 E HN 0.492 nan 8.360 nan 0.000 0.491 119 L N -0.766 120.256 121.223 -0.336 0.000 2.275 119 L HA -0.048 4.292 4.340 -0.000 0.000 0.215 119 L C 0.229 176.598 176.870 -0.835 0.000 1.119 119 L CA 1.280 55.695 54.840 -0.708 0.000 0.790 119 L CB -0.143 41.235 42.059 -1.135 0.000 0.919 119 L HN 0.081 nan 8.230 nan 0.000 0.443 120 F N -0.745 119.211 119.950 0.010 0.000 2.531 120 F HA 0.379 4.906 4.527 -0.000 0.000 0.333 120 F C -2.164 173.642 175.800 0.009 0.000 1.292 120 F CA -2.382 55.625 58.000 0.011 0.000 1.184 120 F CB 0.049 39.057 39.000 0.014 0.000 1.426 120 F HN -0.154 nan 8.300 nan 0.000 0.559 121 P HA 0.117 nan 4.420 nan 0.000 0.269 121 P C 0.313 177.663 177.300 0.082 0.000 1.215 121 P CA 0.004 63.146 63.100 0.071 0.000 0.780 121 P CB 0.571 32.291 31.700 0.034 0.000 0.898 122 R N -2.294 118.241 120.500 0.059 0.000 3.953 122 R HA -0.126 4.214 4.340 -0.000 0.000 0.340 122 R C 0.379 176.708 176.300 0.049 0.000 1.195 122 R CA 1.476 57.603 56.100 0.046 0.000 0.929 122 R CB -3.190 27.134 30.300 0.040 0.000 1.402 122 R HN 0.754 nan 8.270 nan 0.000 0.540 123 T N -3.314 111.282 114.554 0.069 0.000 2.940 123 T HA 0.868 5.218 4.350 -0.000 0.000 0.288 123 T C -0.072 174.650 174.700 0.037 0.000 1.045 123 T CA -0.226 61.907 62.100 0.055 0.000 1.018 123 T CB 2.885 71.796 68.868 0.072 0.000 1.151 123 T HN 0.332 nan 8.240 nan 0.000 0.529 124 A N 1.159 123.989 122.820 0.017 0.000 2.365 124 A HA 0.792 5.112 4.320 -0.000 0.000 0.318 124 A C -0.645 176.940 177.584 0.002 0.000 1.091 124 A CA -1.056 50.987 52.037 0.011 0.000 0.763 124 A CB 0.733 19.738 19.000 0.009 0.000 1.248 124 A HN 0.882 nan 8.150 nan 0.000 0.442 125 I N 2.223 122.792 120.570 -0.002 0.000 2.382 125 I HA 0.259 4.429 4.170 -0.000 0.000 0.286 125 I C -1.097 175.031 176.117 0.018 0.000 1.002 125 I CA -0.570 60.727 61.300 -0.005 0.000 1.135 125 I CB 1.772 39.751 38.000 -0.035 0.000 1.288 125 I HN 0.492 nan 8.210 nan 0.000 0.448 126 D N 6.551 127.005 120.400 0.090 0.000 2.274 126 D HA 0.342 4.982 4.640 -0.000 0.000 0.239 126 D C -0.481 175.890 176.300 0.118 0.000 1.104 126 D CA -0.102 53.950 54.000 0.088 0.000 0.840 126 D CB 2.416 43.423 40.800 0.345 0.000 1.100 126 D HN 0.040 nan 8.370 nan 0.000 0.477 127 V N 3.788 123.638 119.914 -0.107 0.000 2.350 127 V HA 0.349 4.469 4.120 -0.000 0.000 0.285 127 V C -0.565 175.437 176.094 -0.154 0.000 1.014 127 V CA -0.738 61.547 62.300 -0.026 0.000 0.831 127 V CB 0.320 32.126 31.823 -0.028 0.000 1.000 127 V HN 0.309 nan 8.190 nan 0.000 0.433 128 F N 2.205 122.229 119.950 0.123 0.000 2.427 128 F HA 0.636 5.163 4.527 -0.000 0.000 0.346 128 F C 0.687 176.541 175.800 0.091 0.000 1.120 128 F CA -0.301 57.766 58.000 0.111 0.000 1.033 128 F CB 2.116 41.205 39.000 0.147 0.000 1.126 128 F HN 0.286 nan 8.300 nan 0.000 0.462 129 T N 3.420 118.104 114.554 0.218 0.000 2.848 129 T HA 0.417 4.767 4.350 -0.000 0.000 0.285 129 T C -0.970 173.790 174.700 0.099 0.000 0.995 129 T CA -0.679 61.509 62.100 0.147 0.000 0.970 129 T CB 1.085 70.036 68.868 0.139 0.000 0.976 129 T HN 0.364 nan 8.240 nan 0.000 0.441 130 E N 2.863 123.107 120.200 0.073 0.000 2.241 130 E HA 0.356 4.706 4.350 -0.000 0.000 0.263 130 E C -0.903 175.684 176.600 -0.021 0.000 0.882 130 E CA -0.741 55.676 56.400 0.028 0.000 0.769 130 E CB 2.190 31.940 29.700 0.083 0.000 1.185 130 E HN 0.421 nan 8.360 nan 0.000 0.415 131 I N 3.789 124.280 120.570 -0.132 0.000 2.379 131 I HA 0.025 4.195 4.170 -0.000 0.000 0.290 131 I C 1.427 177.511 176.117 -0.054 0.000 1.063 131 I CA 0.361 61.605 61.300 -0.093 0.000 1.351 131 I CB 0.457 38.362 38.000 -0.158 0.000 1.410 131 I HN 0.514 nan 8.210 nan 0.000 0.505 132 L N 5.189 126.436 121.223 0.040 0.000 2.298 132 L HA 0.176 4.516 4.340 -0.000 0.000 0.209 132 L C 0.348 177.305 176.870 0.145 0.000 1.084 132 L CA 0.476 55.390 54.840 0.124 0.000 0.816 132 L CB -0.218 41.936 42.059 0.158 0.000 0.967 132 L HN 0.561 nan 8.230 nan 0.000 0.460 133 Q N -0.418 119.438 119.800 0.095 0.000 2.315 133 Q HA 0.657 4.996 4.340 -0.000 0.000 0.273 133 Q C -1.213 174.821 176.000 0.057 0.000 1.053 133 Q CA -0.444 55.410 55.803 0.085 0.000 0.817 133 Q CB 2.867 31.659 28.738 0.089 0.000 1.326 133 Q HN 0.122 nan 8.270 nan 0.000 0.423 134 A N 1.499 124.344 122.820 0.042 0.000 2.303 134 A HA 0.558 4.878 4.320 -0.000 0.000 0.320 134 A C -0.807 176.802 177.584 0.042 0.000 1.192 134 A CA -0.319 51.740 52.037 0.036 0.000 0.821 134 A CB 0.741 19.750 19.000 0.014 0.000 1.188 134 A HN 0.672 nan 8.150 nan 0.000 0.492 135 D N 1.330 121.759 120.400 0.048 0.000 2.997 135 D HA 0.481 5.121 4.640 -0.000 0.000 0.362 135 D C 0.028 176.354 176.300 0.043 0.000 1.298 135 D CA 0.946 54.974 54.000 0.047 0.000 0.756 135 D CB 0.227 41.059 40.800 0.054 0.000 1.216 135 D HN 1.496 nan 8.370 nan 0.000 0.496 136 A N -0.767 122.074 122.820 0.035 0.000 2.436 136 A HA 0.317 4.637 4.320 -0.000 0.000 0.686 136 A C 1.321 178.921 177.584 0.027 0.000 0.139 136 A CA 0.786 52.838 52.037 0.025 0.000 0.026 136 A CB -1.294 17.718 19.000 0.020 0.000 3.974 136 A HN 1.437 nan 8.150 nan 0.000 0.548 137 G N 0.158 108.964 108.800 0.011 0.000 2.143 137 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.249 137 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.249 137 G C 1.315 176.220 174.900 0.009 0.000 0.981 137 G CA 1.369 46.468 45.100 -0.003 0.000 0.665 137 G HN 2.267 nan 8.290 nan 0.000 0.528 138 S N 0.631 116.361 115.700 0.051 0.000 2.365 138 S HA -0.216 4.253 4.470 -0.000 0.000 0.225 138 S C 2.336 177.026 174.600 0.149 0.000 1.039 138 S CA 1.823 60.095 58.200 0.120 0.000 1.033 138 S CB -0.359 62.953 63.200 0.186 0.000 0.887 138 S HN 0.991 nan 8.310 nan 0.000 0.447 139 R N 1.641 122.158 120.500 0.028 0.000 2.105 139 R HA -0.053 4.287 4.340 -0.000 0.000 0.239 139 R C 1.991 178.229 176.300 -0.103 0.000 1.135 139 R CA 1.497 57.498 56.100 -0.164 0.000 0.967 139 R CB -0.735 29.370 30.300 -0.324 0.000 0.861 139 R HN 0.374 nan 8.270 nan 0.000 0.442 140 L N 0.799 121.965 121.223 -0.095 0.000 2.131 140 L HA -0.028 4.312 4.340 -0.000 0.000 0.206 140 L C 2.554 179.304 176.870 -0.199 0.000 1.087 140 L CA 0.387 55.147 54.840 -0.134 0.000 0.767 140 L CB -0.201 41.781 42.059 -0.129 0.000 0.917 140 L HN -0.020 nan 8.230 nan 0.000 0.441 141 V N -0.637 119.176 119.914 -0.167 0.000 2.343 141 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 141 V C 2.763 178.769 176.094 -0.148 0.000 1.051 141 V CA 2.059 64.208 62.300 -0.251 0.000 1.036 141 V CB -0.498 31.302 31.823 -0.038 0.000 0.654 141 V HN 0.553 nan 8.190 nan 0.000 0.451 142 S N 0.125 115.830 115.700 0.009 0.000 2.359 142 S HA -0.230 4.240 4.470 -0.000 0.000 0.224 142 S C 2.022 176.637 174.600 0.024 0.000 1.035 142 S CA 2.114 60.368 58.200 0.090 0.000 1.018 142 S CB -0.432 62.944 63.200 0.294 0.000 0.876 142 S HN 0.408 nan 8.310 nan 0.000 0.448 143 L N 1.363 122.566 121.223 -0.033 0.000 2.017 143 L HA 0.054 4.393 4.340 -0.000 0.000 0.208 143 L C 2.454 179.278 176.870 -0.076 0.000 1.073 143 L CA 2.112 56.920 54.840 -0.052 0.000 0.745 143 L CB -0.782 41.230 42.059 -0.079 0.000 0.894 143 L HN 0.424 nan 8.230 nan 0.000 0.432 144 M N -1.050 118.440 119.600 -0.184 0.000 2.117 144 M HA -0.162 4.318 4.480 -0.000 0.000 0.262 144 M C 2.310 178.582 176.300 -0.048 0.000 1.065 144 M CA 1.710 56.882 55.300 -0.212 0.000 1.114 144 M CB -0.625 31.598 32.600 -0.628 0.000 1.361 144 M HN 0.443 nan 8.290 nan 0.000 0.408 145 A N 0.646 123.451 122.820 -0.026 0.000 1.908 145 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 145 A C 2.384 180.020 177.584 0.087 0.000 1.181 145 A CA 2.139 54.250 52.037 0.123 0.000 0.627 145 A CB -1.011 18.071 19.000 0.138 0.000 0.818 145 A HN 0.509 nan 8.150 nan 0.000 0.445 146 A N -0.862 121.990 122.820 0.053 0.000 1.865 146 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 146 A C 2.500 180.109 177.584 0.041 0.000 1.191 146 A CA 2.351 54.416 52.037 0.047 0.000 0.623 146 A CB -1.222 17.799 19.000 0.036 0.000 0.826 146 A HN 0.600 nan 8.150 nan 0.000 0.444 147 S N -0.582 115.139 115.700 0.036 0.000 2.374 147 S HA -0.163 4.307 4.470 -0.000 0.000 0.227 147 S C 1.899 176.534 174.600 0.058 0.000 1.037 147 S CA 1.793 60.019 58.200 0.044 0.000 1.024 147 S CB -0.504 62.722 63.200 0.045 0.000 0.861 147 S HN 0.454 nan 8.310 nan 0.000 0.456 148 L N 0.740 122.010 121.223 0.078 0.000 2.156 148 L HA 0.062 4.401 4.340 -0.000 0.000 0.208 148 L C 2.829 179.731 176.870 0.053 0.000 1.095 148 L CA 1.001 55.889 54.840 0.080 0.000 0.770 148 L CB -0.548 41.584 42.059 0.122 0.000 0.914 148 L HN 0.377 nan 8.230 nan 0.000 0.439 149 A N 0.094 122.943 122.820 0.049 0.000 1.930 149 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 149 A C 2.250 179.835 177.584 0.002 0.000 1.175 149 A CA 1.253 53.303 52.037 0.020 0.000 0.627 149 A CB -0.595 18.416 19.000 0.019 0.000 0.815 149 A HN 0.332 nan 8.150 nan 0.000 0.443 150 L N -0.720 120.511 121.223 0.013 0.000 2.046 150 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 150 L C 3.094 179.973 176.870 0.014 0.000 1.077 150 L CA 1.157 56.001 54.840 0.008 0.000 0.747 150 L CB -0.509 41.562 42.059 0.021 0.000 0.896 150 L HN 0.419 nan 8.230 nan 0.000 0.432 151 A N -0.256 122.580 122.820 0.027 0.000 1.902 151 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 151 A C 1.978 179.572 177.584 0.017 0.000 1.181 151 A CA 2.130 54.184 52.037 0.029 0.000 0.623 151 A CB -0.689 18.332 19.000 0.035 0.000 0.818 151 A HN 0.442 nan 8.150 nan 0.000 0.443 152 D N -0.285 120.122 120.400 0.011 0.000 2.178 152 D HA -0.001 4.639 4.640 -0.000 0.000 0.201 152 D C 1.760 178.052 176.300 -0.012 0.000 0.980 152 D CA 1.319 55.319 54.000 0.001 0.000 0.842 152 D CB -0.132 40.667 40.800 -0.000 0.000 0.948 152 D HN 0.356 nan 8.370 nan 0.000 0.472 153 A N -0.832 121.975 122.820 -0.022 0.000 2.238 153 A HA 0.414 4.734 4.320 -0.000 0.000 0.208 153 A C 1.786 179.357 177.584 -0.022 0.000 1.177 153 A CA 0.908 52.922 52.037 -0.038 0.000 0.804 153 A CB -0.533 18.429 19.000 -0.064 0.000 0.823 153 A HN 0.414 nan 8.150 nan 0.000 0.482 154 G N -0.659 108.142 108.800 0.000 0.000 2.176 154 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.252 154 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.252 154 G C 0.024 174.949 174.900 0.042 0.000 1.024 154 G CA 0.325 45.438 45.100 0.021 0.000 0.755 154 G HN 0.479 nan 8.290 nan 0.000 0.507 155 I N 1.711 122.299 120.570 0.031 0.000 2.352 155 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 155 I C -1.701 174.488 176.117 0.121 0.000 1.036 155 I CA -2.217 59.123 61.300 0.066 0.000 1.336 155 I CB 1.163 39.160 38.000 -0.004 0.000 1.407 155 I HN -0.107 nan 8.210 nan 0.000 0.497 156 P HA 0.208 nan 4.420 nan 0.000 0.267 156 P C -0.804 176.566 177.300 0.115 0.000 1.205 156 P CA 0.205 63.386 63.100 0.135 0.000 0.765 156 P CB 0.534 32.313 31.700 0.131 0.000 0.828 157 M N 1.769 121.418 119.600 0.081 0.000 2.631 157 M HA 0.404 4.884 4.480 -0.000 0.000 0.288 157 M C 1.343 177.677 176.300 0.056 0.000 1.260 157 M CA -0.818 54.523 55.300 0.069 0.000 0.842 157 M CB 2.498 35.138 32.600 0.068 0.000 1.743 157 M HN 0.144 nan 8.290 nan 0.000 0.461 158 R N 0.275 120.803 120.500 0.047 0.000 2.092 158 R HA -0.002 4.338 4.340 -0.000 0.000 0.231 158 R C -0.146 176.183 176.300 0.049 0.000 1.119 158 R CA 1.207 57.330 56.100 0.038 0.000 0.970 158 R CB 0.051 30.367 30.300 0.027 0.000 0.864 158 R HN 0.607 nan 8.270 nan 0.000 0.440 159 D N -2.424 118.014 120.400 0.063 0.000 2.755 159 D HA 0.195 4.835 4.640 -0.000 0.000 0.277 159 D C -1.149 175.221 176.300 0.116 0.000 1.261 159 D CA -0.564 53.495 54.000 0.097 0.000 0.759 159 D CB 0.680 41.520 40.800 0.066 0.000 1.279 159 D HN -0.187 nan 8.370 nan 0.000 0.420 160 L N 0.728 122.071 121.223 0.199 0.000 2.476 160 L HA 0.437 4.776 4.340 -0.000 0.000 0.255 160 L C 0.308 177.270 176.870 0.153 0.000 1.218 160 L CA -0.469 54.487 54.840 0.193 0.000 0.819 160 L CB 0.335 42.546 42.059 0.253 0.000 1.119 160 L HN 0.343 nan 8.230 nan 0.000 0.485 161 I N 0.992 121.627 120.570 0.109 0.000 2.378 161 I HA 0.491 4.661 4.170 -0.000 0.000 0.291 161 I C -0.155 175.998 176.117 0.060 0.000 0.992 161 I CA -0.237 61.094 61.300 0.053 0.000 1.154 161 I CB 1.769 39.778 38.000 0.016 0.000 1.315 161 I HN 0.585 nan 8.210 nan 0.000 0.448 162 A N 4.535 127.380 122.820 0.043 0.000 2.365 162 A HA 0.955 5.275 4.320 -0.000 0.000 0.318 162 A C -0.311 177.262 177.584 -0.019 0.000 1.091 162 A CA -0.538 51.521 52.037 0.037 0.000 0.763 162 A CB 1.643 20.715 19.000 0.119 0.000 1.248 162 A HN 0.815 nan 8.150 nan 0.000 0.442 163 G N -0.349 108.420 108.800 -0.053 0.000 2.696 163 G HA2 0.736 4.695 3.960 -0.000 0.000 0.295 163 G HA3 0.736 4.695 3.960 -0.000 0.000 0.295 163 G C -1.138 173.729 174.900 -0.055 0.000 1.398 163 G CA -0.034 45.031 45.100 -0.059 0.000 0.920 163 G HN 1.774 nan 8.290 nan 0.000 0.492 164 V N -1.759 118.129 119.914 -0.043 0.000 3.049 164 V HA 0.908 5.028 4.120 -0.000 0.000 0.309 164 V C 0.125 176.186 176.094 -0.056 0.000 1.148 164 V CA -1.139 61.142 62.300 -0.033 0.000 0.990 164 V CB 1.323 33.146 31.823 -0.001 0.000 1.039 164 V HN 1.654 nan 8.190 nan 0.000 0.430 165 A N 1.903 124.694 122.820 -0.049 0.000 2.289 165 A HA 0.803 5.123 4.320 -0.000 0.000 0.298 165 A C -0.341 177.220 177.584 -0.038 0.000 1.208 165 A CA -0.498 51.500 52.037 -0.065 0.000 0.845 165 A CB 1.156 20.123 19.000 -0.054 0.000 1.125 165 A HN 1.347 nan 8.150 nan 0.000 0.517 166 V N 2.166 122.049 119.914 -0.051 0.000 2.975 166 V HA 0.932 5.051 4.120 -0.000 0.000 0.318 166 V C 0.623 176.706 176.094 -0.018 0.000 1.077 166 V CA 0.760 63.048 62.300 -0.020 0.000 1.000 166 V CB 2.092 33.910 31.823 -0.008 0.000 1.066 166 V HN 1.487 nan 8.190 nan 0.000 0.452 167 G N 2.925 111.728 108.800 0.006 0.000 2.554 167 G HA2 0.465 4.424 3.960 -0.000 0.000 0.306 167 G HA3 0.465 4.424 3.960 -0.000 0.000 0.306 167 G C -1.807 173.111 174.900 0.029 0.000 1.320 167 G CA -0.678 44.430 45.100 0.014 0.000 0.800 167 G HN 0.674 nan 8.290 nan 0.000 0.481 168 K N -0.262 120.159 120.400 0.035 0.000 2.463 168 K HA 0.676 4.995 4.320 -0.000 0.000 0.255 168 K C 0.509 177.137 176.600 0.047 0.000 0.942 168 K CA -0.189 56.123 56.287 0.041 0.000 0.814 168 K CB 1.782 34.309 32.500 0.045 0.000 1.122 168 K HN 0.605 nan 8.250 nan 0.000 0.425 169 A N 3.138 125.986 122.820 0.047 0.000 2.134 169 A HA 0.163 4.482 4.320 -0.000 0.000 0.223 169 A C 0.044 177.660 177.584 0.053 0.000 1.738 169 A CA 0.544 52.615 52.037 0.055 0.000 0.722 169 A CB 0.050 19.081 19.000 0.050 0.000 1.346 169 A HN 0.691 nan 8.150 nan 0.000 0.557 170 D N -0.938 119.485 120.400 0.040 0.000 3.018 170 D HA 0.434 5.074 4.640 -0.000 0.000 0.331 170 D C 0.687 177.005 176.300 0.029 0.000 1.334 170 D CA 0.776 54.796 54.000 0.033 0.000 0.900 170 D CB 0.230 41.043 40.800 0.022 0.000 1.059 170 D HN 0.696 nan 8.370 nan 0.000 0.498 171 G N -0.349 108.471 108.800 0.034 0.000 2.205 171 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.261 171 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.261 171 G C 0.417 175.336 174.900 0.031 0.000 0.980 171 G CA 0.226 45.345 45.100 0.032 0.000 0.632 171 G HN 0.376 nan 8.290 nan 0.000 0.533 172 V N 1.725 121.658 119.914 0.031 0.000 2.394 172 V HA 0.554 4.674 4.120 -0.000 0.000 0.282 172 V C 0.871 176.984 176.094 0.033 0.000 1.031 172 V CA -0.752 61.566 62.300 0.029 0.000 0.881 172 V CB 1.648 33.486 31.823 0.026 0.000 0.982 172 V HN 0.305 nan 8.190 nan 0.000 0.451 173 I N 6.521 127.110 120.570 0.032 0.000 2.471 173 I HA 0.303 4.472 4.170 -0.000 0.000 0.286 173 I C 0.123 176.258 176.117 0.030 0.000 1.079 173 I CA 0.543 61.863 61.300 0.033 0.000 1.398 173 I CB 0.369 38.390 38.000 0.035 0.000 1.403 173 I HN 0.593 nan 8.210 nan 0.000 0.530 174 I N 4.513 125.101 120.570 0.030 0.000 2.892 174 I HA 0.641 4.811 4.170 -0.000 0.000 0.306 174 I C -1.328 174.805 176.117 0.028 0.000 1.078 174 I CA -1.217 60.101 61.300 0.030 0.000 1.032 174 I CB 2.091 40.111 38.000 0.033 0.000 1.229 174 I HN 0.308 nan 8.210 nan 0.000 0.435 175 L N 3.603 124.844 121.223 0.031 0.000 2.322 175 L HA 0.572 4.912 4.340 -0.000 0.000 0.281 175 L C -0.769 176.123 176.870 0.035 0.000 1.014 175 L CA 0.365 55.224 54.840 0.031 0.000 0.815 175 L CB 1.106 43.186 42.059 0.036 0.000 1.247 175 L HN 0.830 nan 8.230 nan 0.000 0.421 176 D N 3.731 124.147 120.400 0.028 0.000 3.830 176 D HA -0.169 4.471 4.640 -0.000 0.000 0.247 176 D C -1.262 175.060 176.300 0.037 0.000 1.073 176 D CA 0.700 54.720 54.000 0.034 0.000 1.116 176 D CB -0.435 40.398 40.800 0.055 0.000 0.909 176 D HN 0.531 nan 8.370 nan 0.000 0.418 177 L N 2.340 123.579 121.223 0.027 0.000 2.397 177 L HA 0.330 4.670 4.340 -0.000 0.000 0.271 177 L C 1.622 178.516 176.870 0.039 0.000 1.148 177 L CA -0.600 54.259 54.840 0.032 0.000 0.825 177 L CB 0.440 42.514 42.059 0.024 0.000 1.117 177 L HN 0.313 nan 8.230 nan 0.000 0.456 178 N N 1.091 119.820 118.700 0.048 0.000 2.267 178 N HA -0.086 4.654 4.740 -0.000 0.000 0.226 178 N C 1.018 176.558 175.510 0.050 0.000 1.314 178 N CA -0.255 52.827 53.050 0.054 0.000 0.887 178 N CB 0.862 39.389 38.487 0.066 0.000 1.120 178 N HN 0.646 nan 8.380 nan 0.000 0.440 179 E N 0.170 120.401 120.200 0.052 0.000 2.077 179 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 179 E C 1.228 177.869 176.600 0.067 0.000 0.989 179 E CA 1.315 57.741 56.400 0.044 0.000 0.800 179 E CB 0.006 29.732 29.700 0.043 0.000 0.746 179 E HN 0.593 nan 8.360 nan 0.000 0.452 180 T N 0.949 115.573 114.554 0.116 0.000 2.720 180 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 180 T C 1.635 176.476 174.700 0.236 0.000 1.037 180 T CA 1.606 63.838 62.100 0.220 0.000 1.144 180 T CB -0.198 68.783 68.868 0.187 0.000 0.864 180 T HN 0.278 nan 8.240 nan 0.000 0.444 181 E N 0.456 120.739 120.200 0.139 0.000 2.107 181 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 181 E C 2.117 178.764 176.600 0.079 0.000 0.982 181 E CA 0.749 57.220 56.400 0.118 0.000 0.809 181 E CB -0.076 29.671 29.700 0.078 0.000 0.756 181 E HN 0.302 nan 8.360 nan 0.000 0.459 182 D N 0.695 121.119 120.400 0.040 0.000 2.092 182 D HA -0.165 4.475 4.640 -0.000 0.000 0.193 182 D C 1.941 178.204 176.300 -0.061 0.000 0.994 182 D CA 1.196 55.191 54.000 -0.008 0.000 0.828 182 D CB 0.001 40.790 40.800 -0.018 0.000 0.963 182 D HN 0.088 nan 8.370 nan 0.000 0.450 183 M N -1.416 118.117 119.600 -0.113 0.000 2.065 183 M HA -0.181 4.299 4.480 -0.000 0.000 0.259 183 M C 1.675 177.713 176.300 -0.436 0.000 1.069 183 M CA 1.678 56.760 55.300 -0.365 0.000 1.110 183 M CB -0.297 31.974 32.600 -0.547 0.000 1.328 183 M HN 0.183 nan 8.290 nan 0.000 0.405 184 W N -0.715 120.588 121.300 0.005 0.000 3.058 184 W HA 0.300 4.960 4.660 -0.000 0.000 0.306 184 W C 1.254 177.776 176.519 0.005 0.000 1.188 184 W CA -0.401 56.947 57.345 0.005 0.000 1.651 184 W CB -0.278 29.186 29.460 0.006 0.000 1.051 184 W HN 0.087 nan 8.180 nan 0.000 0.592 185 G N 0.835 109.740 108.800 0.174 0.000 2.667 185 G HA2 0.076 4.036 3.960 -0.000 0.000 0.250 185 G HA3 0.076 4.036 3.960 -0.000 0.000 0.250 185 G C 0.321 175.265 174.900 0.075 0.000 1.212 185 G CA -0.180 44.986 45.100 0.111 0.000 0.874 185 G HN 0.105 nan 8.290 nan 0.000 0.561 186 E N -0.449 119.787 120.200 0.061 0.000 2.299 186 E HA 0.361 4.711 4.350 -0.000 0.000 0.193 186 E C 0.992 177.608 176.600 0.028 0.000 0.998 186 E CA 1.031 57.458 56.400 0.045 0.000 0.851 186 E CB 0.445 30.172 29.700 0.045 0.000 0.795 186 E HN 0.607 nan 8.360 nan 0.000 0.492 187 A N 0.286 123.121 122.820 0.025 0.000 2.594 187 A HA 0.582 4.902 4.320 -0.000 0.000 0.295 187 A C -1.786 175.800 177.584 0.003 0.000 1.071 187 A CA -0.756 51.289 52.037 0.014 0.000 0.685 187 A CB 1.653 20.669 19.000 0.027 0.000 1.285 187 A HN -0.051 nan 8.150 nan 0.000 0.405 188 D N 1.135 121.525 120.400 -0.017 0.000 2.736 188 D HA 0.471 5.111 4.640 -0.000 0.000 0.243 188 D C -1.174 175.087 176.300 -0.066 0.000 1.304 188 D CA 0.009 53.988 54.000 -0.035 0.000 0.934 188 D CB 1.249 42.026 40.800 -0.039 0.000 1.382 188 D HN 0.512 nan 8.370 nan 0.000 0.571 189 M N 5.692 125.236 119.600 -0.093 0.000 1.960 189 M HA 0.368 4.848 4.480 -0.000 0.000 0.271 189 M C -2.759 173.393 176.300 -0.246 0.000 0.862 189 M CA -1.739 53.453 55.300 -0.181 0.000 0.854 189 M CB 1.808 34.306 32.600 -0.170 0.000 1.575 189 M HN 0.036 nan 8.290 nan 0.000 0.375 190 P HA 0.263 nan 4.420 nan 0.000 0.271 190 P C -1.105 175.996 177.300 -0.331 0.000 1.220 190 P CA 0.286 63.255 63.100 -0.218 0.000 0.768 190 P CB 0.718 32.319 31.700 -0.165 0.000 0.848 191 I N 2.176 122.593 120.570 -0.255 0.000 2.533 191 I HA 0.615 4.785 4.170 -0.000 0.000 0.290 191 I C -0.341 175.736 176.117 -0.067 0.000 1.056 191 I CA -0.882 60.283 61.300 -0.224 0.000 1.057 191 I CB 2.331 40.212 38.000 -0.198 0.000 1.240 191 I HN 0.290 nan 8.210 nan 0.000 0.423 192 A N 7.645 130.458 122.820 -0.011 0.000 2.393 192 A HA 0.973 5.293 4.320 -0.000 0.000 0.306 192 A C -0.724 176.881 177.584 0.035 0.000 1.050 192 A CA -0.594 51.441 52.037 -0.003 0.000 0.724 192 A CB 1.629 20.611 19.000 -0.031 0.000 1.248 192 A HN 0.706 nan 8.150 nan 0.000 0.424 193 M N 1.551 121.156 119.600 0.007 0.000 2.658 193 M HA 0.520 5.000 4.480 -0.000 0.000 0.295 193 M C -0.749 175.518 176.300 -0.056 0.000 1.248 193 M CA -0.487 54.808 55.300 -0.008 0.000 0.843 193 M CB 2.066 34.651 32.600 -0.025 0.000 1.749 193 M HN 0.592 nan 8.290 nan 0.000 0.464 194 M N 1.900 121.461 119.600 -0.066 0.000 2.365 194 M HA 0.233 4.712 4.480 -0.000 0.000 0.350 194 M C -1.958 174.209 176.300 -0.221 0.000 1.274 194 M CA -1.594 53.639 55.300 -0.110 0.000 1.252 194 M CB 0.385 32.959 32.600 -0.044 0.000 1.297 194 M HN 0.275 nan 8.290 nan 0.000 0.438 195 P HA -0.120 nan 4.420 nan 0.000 0.215 195 P C 1.127 178.190 177.300 -0.395 0.000 1.153 195 P CA 1.332 64.109 63.100 -0.539 0.000 0.853 195 P CB 0.251 31.311 31.700 -1.067 0.000 0.788 196 S N -1.011 114.457 115.700 -0.386 0.000 2.419 196 S HA -0.046 4.424 4.470 -0.000 0.000 0.233 196 S C 1.560 176.115 174.600 -0.076 0.000 1.016 196 S CA 0.993 59.120 58.200 -0.122 0.000 0.974 196 S CB -0.777 62.439 63.200 0.026 0.000 0.786 196 S HN 0.146 nan 8.310 nan 0.000 0.492 197 L N 0.543 121.714 121.223 -0.086 0.000 2.616 197 L HA 0.266 4.606 4.340 -0.000 0.000 0.229 197 L C -0.018 176.821 176.870 -0.052 0.000 1.110 197 L CA -0.053 54.758 54.840 -0.050 0.000 0.884 197 L CB -0.490 41.550 42.059 -0.032 0.000 1.115 197 L HN 0.253 nan 8.230 nan 0.000 0.481 198 N N 0.328 118.981 118.700 -0.078 0.000 2.721 198 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 198 N C -0.376 175.116 175.510 -0.029 0.000 1.072 198 N CA 0.186 53.197 53.050 -0.065 0.000 0.710 198 N CB -0.584 37.865 38.487 -0.063 0.000 0.993 198 N HN 0.319 nan 8.380 nan 0.000 0.547 199 Q N 0.707 120.493 119.800 -0.024 0.000 2.325 199 Q HA 0.384 4.724 4.340 -0.000 0.000 0.262 199 Q C -0.254 175.765 176.000 0.032 0.000 0.968 199 Q CA -0.463 55.343 55.803 0.006 0.000 0.877 199 Q CB 2.072 30.808 28.738 -0.002 0.000 1.253 199 Q HN 0.080 nan 8.270 nan 0.000 0.448 200 V N 2.538 122.497 119.914 0.076 0.000 2.530 200 V HA 0.119 4.239 4.120 -0.000 0.000 0.282 200 V C 1.133 177.279 176.094 0.087 0.000 1.048 200 V CA 0.292 62.668 62.300 0.127 0.000 0.997 200 V CB 1.305 33.266 31.823 0.230 0.000 0.987 200 V HN 0.845 nan 8.190 nan 0.000 0.477 201 T N 4.221 118.822 114.554 0.078 0.000 3.038 201 T HA 0.247 4.597 4.350 -0.000 0.000 0.244 201 T C -0.065 174.663 174.700 0.047 0.000 1.016 201 T CA 0.286 62.413 62.100 0.045 0.000 1.098 201 T CB 0.158 69.040 68.868 0.022 0.000 0.954 201 T HN 0.337 nan 8.240 nan 0.000 0.469 202 L N 0.773 122.033 121.223 0.061 0.000 2.436 202 L HA 0.721 5.061 4.340 -0.000 0.000 0.268 202 L C -2.206 174.726 176.870 0.102 0.000 0.974 202 L CA -1.643 53.224 54.840 0.046 0.000 0.826 202 L CB 1.453 43.499 42.059 -0.021 0.000 1.291 202 L HN 0.134 nan 8.230 nan 0.000 0.406 203 F N 4.049 123.970 119.950 -0.049 0.000 2.730 203 F HA 0.603 5.130 4.527 -0.000 0.000 0.335 203 F C -0.811 174.949 175.800 -0.067 0.000 1.212 203 F CA 0.005 57.968 58.000 -0.062 0.000 1.016 203 F CB 1.454 40.411 39.000 -0.072 0.000 1.290 203 F HN 0.643 nan 8.300 nan 0.000 0.495 204 Q N 5.142 124.843 119.800 -0.165 0.000 2.359 204 Q HA 0.644 4.984 4.340 -0.000 0.000 0.274 204 Q C -1.953 173.959 176.000 -0.146 0.000 1.074 204 Q CA -1.265 54.495 55.803 -0.071 0.000 0.810 204 Q CB 3.586 32.272 28.738 -0.087 0.000 1.342 204 Q HN 0.635 nan 8.270 nan 0.000 0.427 205 L N 2.323 123.522 121.223 -0.041 0.000 2.409 205 L HA 0.540 4.880 4.340 -0.000 0.000 0.272 205 L C -1.666 175.184 176.870 -0.034 0.000 0.980 205 L CA -0.144 54.670 54.840 -0.043 0.000 0.826 205 L CB 1.688 43.757 42.059 0.015 0.000 1.268 205 L HN 0.750 nan 8.230 nan 0.000 0.407 206 N N 3.559 122.234 118.700 -0.042 0.000 2.319 206 N HA 0.952 5.692 4.740 -0.000 0.000 0.305 206 N C 0.118 175.613 175.510 -0.025 0.000 1.103 206 N CA -0.017 53.012 53.050 -0.035 0.000 0.815 206 N CB 2.166 40.627 38.487 -0.044 0.000 1.288 206 N HN 1.022 nan 8.380 nan 0.000 0.493 207 G N -0.154 108.634 108.800 -0.021 0.000 2.501 207 G HA2 0.119 4.079 3.960 -0.000 0.000 0.213 207 G HA3 0.119 4.079 3.960 -0.000 0.000 0.213 207 G C -1.025 173.873 174.900 -0.003 0.000 1.158 207 G CA -0.206 44.888 45.100 -0.010 0.000 1.079 207 G HN 1.243 nan 8.290 nan 0.000 0.586 208 S N -0.639 115.066 115.700 0.009 0.000 2.562 208 S HA 0.757 5.227 4.470 -0.000 0.000 0.274 208 S C -0.732 173.886 174.600 0.029 0.000 1.160 208 S CA 0.030 58.238 58.200 0.012 0.000 0.933 208 S CB 0.925 64.132 63.200 0.011 0.000 1.100 208 S HN 0.885 nan 8.310 nan 0.000 0.468 209 M N 2.799 122.420 119.600 0.034 0.000 2.465 209 M HA 0.330 4.810 4.480 -0.000 0.000 0.284 209 M C -0.358 175.977 176.300 0.058 0.000 1.212 209 M CA -0.670 54.668 55.300 0.064 0.000 0.910 209 M CB 2.598 35.266 32.600 0.114 0.000 1.725 209 M HN 0.784 nan 8.290 nan 0.000 0.477 210 T N -1.601 112.997 114.554 0.073 0.000 2.899 210 T HA 0.330 4.679 4.350 -0.000 0.000 0.295 210 T C -2.240 172.532 174.700 0.121 0.000 1.033 210 T CA -1.364 60.777 62.100 0.070 0.000 1.084 210 T CB 0.672 69.578 68.868 0.062 0.000 0.979 210 T HN 0.341 nan 8.240 nan 0.000 0.532 211 P HA -0.114 nan 4.420 nan 0.000 0.216 211 P C 1.068 178.527 177.300 0.265 0.000 1.154 211 P CA 1.077 64.290 63.100 0.187 0.000 0.865 211 P CB 0.024 31.788 31.700 0.107 0.000 0.789 212 D N -0.643 119.851 120.400 0.157 0.000 2.097 212 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 212 D C 1.933 178.306 176.300 0.121 0.000 0.989 212 D CA 1.147 55.220 54.000 0.122 0.000 0.827 212 D CB -0.520 40.327 40.800 0.078 0.000 0.966 212 D HN 0.304 nan 8.370 nan 0.000 0.456 213 E N -0.368 119.908 120.200 0.127 0.000 2.077 213 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 213 E C 1.947 178.639 176.600 0.152 0.000 0.989 213 E CA 0.543 57.013 56.400 0.116 0.000 0.800 213 E CB -0.238 29.524 29.700 0.103 0.000 0.746 213 E HN 0.286 nan 8.360 nan 0.000 0.452 214 F N 1.742 121.731 119.950 0.065 0.000 2.095 214 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 214 F C 2.215 178.107 175.800 0.152 0.000 1.104 214 F CA 1.593 59.643 58.000 0.083 0.000 1.232 214 F CB -0.077 38.959 39.000 0.060 0.000 0.987 214 F HN -0.223 nan 8.300 nan 0.000 0.475 215 R N -0.005 120.403 120.500 -0.153 0.000 2.081 215 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 215 R C 2.409 178.674 176.300 -0.059 0.000 1.131 215 R CA 1.924 57.916 56.100 -0.179 0.000 0.960 215 R CB -0.403 29.899 30.300 0.004 0.000 0.856 215 R HN 0.485 nan 8.270 nan 0.000 0.436 216 Q N -0.476 119.322 119.800 -0.004 0.000 2.020 216 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 216 Q C 2.185 178.195 176.000 0.016 0.000 0.982 216 Q CA 1.759 57.567 55.803 0.008 0.000 0.838 216 Q CB -0.169 28.584 28.738 0.026 0.000 0.899 216 Q HN 0.372 nan 8.270 nan 0.000 0.423 217 A N 0.632 123.469 122.820 0.028 0.000 1.902 217 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 217 A C 1.880 179.517 177.584 0.089 0.000 1.181 217 A CA 1.116 53.179 52.037 0.043 0.000 0.623 217 A CB -0.787 18.240 19.000 0.045 0.000 0.818 217 A HN 0.416 nan 8.150 nan 0.000 0.443 218 F N 1.556 121.407 119.950 -0.165 0.000 2.095 218 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 218 F C 1.802 177.545 175.800 -0.096 0.000 1.104 218 F CA 1.861 59.769 58.000 -0.153 0.000 1.232 218 F CB -0.737 38.068 39.000 -0.325 0.000 0.987 218 F HN 0.282 nan 8.300 nan 0.000 0.475 219 D N 0.073 120.449 120.400 -0.041 0.000 2.123 219 D HA -0.179 4.461 4.640 -0.000 0.000 0.196 219 D C 2.351 178.615 176.300 -0.060 0.000 0.992 219 D CA 1.113 55.038 54.000 -0.125 0.000 0.833 219 D CB -0.634 40.111 40.800 -0.092 0.000 0.954 219 D HN 0.287 nan 8.370 nan 0.000 0.455 220 L N 0.909 122.127 121.223 -0.008 0.000 2.046 220 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 220 L C 2.157 179.035 176.870 0.013 0.000 1.077 220 L CA 1.667 56.510 54.840 0.005 0.000 0.747 220 L CB -0.813 41.257 42.059 0.018 0.000 0.896 220 L HN -0.028 nan 8.230 nan 0.000 0.432 221 A N -1.198 121.646 122.820 0.040 0.000 1.908 221 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 221 A C 2.283 179.881 177.584 0.023 0.000 1.181 221 A CA 2.085 54.151 52.037 0.048 0.000 0.627 221 A CB -1.133 17.930 19.000 0.106 0.000 0.818 221 A HN 0.307 nan 8.150 nan 0.000 0.445 222 V N 0.296 120.200 119.914 -0.017 0.000 2.295 222 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 222 V C 2.475 178.544 176.094 -0.041 0.000 1.049 222 V CA 2.366 64.628 62.300 -0.062 0.000 1.024 222 V CB -0.659 31.070 31.823 -0.157 0.000 0.648 222 V HN 0.552 nan 8.190 nan 0.000 0.447 223 K N 0.141 120.522 120.400 -0.031 0.000 2.057 223 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 223 K C 2.276 178.878 176.600 0.003 0.000 1.049 223 K CA 1.483 57.762 56.287 -0.014 0.000 0.931 223 K CB -0.668 31.828 32.500 -0.008 0.000 0.714 223 K HN 0.561 nan 8.250 nan 0.000 0.440 224 G N 1.847 110.654 108.800 0.011 0.000 2.433 224 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.216 224 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.216 224 G C 1.564 176.474 174.900 0.017 0.000 1.186 224 G CA 0.663 45.776 45.100 0.022 0.000 0.779 224 G HN 0.127 nan 8.290 nan 0.000 0.543 225 I N 1.162 121.740 120.570 0.012 0.000 2.194 225 I HA -0.222 3.948 4.170 -0.000 0.000 0.246 225 I C 2.494 178.631 176.117 0.033 0.000 1.093 225 I CA 0.983 62.291 61.300 0.015 0.000 1.355 225 I CB -0.166 37.829 38.000 -0.007 0.000 1.046 225 I HN 0.089 nan 8.210 nan 0.000 0.413 226 N N 0.701 119.411 118.700 0.016 0.000 2.223 226 N HA -0.122 4.618 4.740 -0.000 0.000 0.185 226 N C 1.871 177.420 175.510 0.064 0.000 1.016 226 N CA 1.368 54.449 53.050 0.052 0.000 0.863 226 N CB -0.237 38.262 38.487 0.019 0.000 0.983 226 N HN 0.387 nan 8.380 nan 0.000 0.429 227 I N 0.828 121.399 120.570 0.002 0.000 2.202 227 I HA -0.178 3.992 4.170 -0.000 0.000 0.242 227 I C 1.976 178.008 176.117 -0.142 0.000 1.091 227 I CA 0.752 62.000 61.300 -0.087 0.000 1.368 227 I CB -0.160 37.776 38.000 -0.108 0.000 1.058 227 I HN 0.001 nan 8.210 nan 0.000 0.410 228 I N -0.224 120.311 120.570 -0.058 0.000 2.208 228 I HA -0.353 3.817 4.170 -0.000 0.000 0.245 228 I C 2.613 178.770 176.117 0.065 0.000 1.097 228 I CA 1.574 62.873 61.300 -0.002 0.000 1.363 228 I CB -0.513 37.547 38.000 0.099 0.000 1.051 228 I HN 0.224 nan 8.210 nan 0.000 0.413 229 Y N 2.390 122.668 120.300 -0.036 0.000 2.181 229 Y HA -0.272 4.278 4.550 -0.000 0.000 0.288 229 Y C 2.408 178.286 175.900 -0.036 0.000 1.146 229 Y CA 1.612 59.700 58.100 -0.019 0.000 1.164 229 Y CB -0.488 37.962 38.460 -0.017 0.000 0.982 229 Y HN 0.211 nan 8.280 nan 0.000 0.515 230 N N 0.320 118.966 118.700 -0.090 0.000 2.223 230 N HA -0.169 4.571 4.740 -0.000 0.000 0.185 230 N C 1.908 177.303 175.510 -0.192 0.000 1.016 230 N CA 1.631 54.572 53.050 -0.181 0.000 0.863 230 N CB -0.482 37.944 38.487 -0.102 0.000 0.983 230 N HN 0.423 nan 8.380 nan 0.000 0.429 231 L N 1.158 122.271 121.223 -0.183 0.000 2.109 231 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 231 L C 2.143 178.926 176.870 -0.146 0.000 1.086 231 L CA 0.896 55.625 54.840 -0.185 0.000 0.760 231 L CB -0.308 41.602 42.059 -0.248 0.000 0.910 231 L HN 0.127 nan 8.230 nan 0.000 0.437 232 E N 0.000 120.138 120.200 -0.104 0.000 2.051 232 E HA -0.211 4.138 4.350 -0.000 0.000 0.192 232 E C 2.342 178.864 176.600 -0.130 0.000 0.991 232 E CA 0.865 57.229 56.400 -0.061 0.000 0.799 232 E CB -0.074 29.642 29.700 0.027 0.000 0.748 232 E HN 0.334 nan 8.360 nan 0.000 0.449 233 R N 0.722 121.075 120.500 -0.245 0.000 2.105 233 R HA -0.165 4.175 4.340 -0.000 0.000 0.239 233 R C 2.248 178.466 176.300 -0.137 0.000 1.135 233 R CA 1.127 57.086 56.100 -0.235 0.000 0.967 233 R CB -0.152 29.951 30.300 -0.328 0.000 0.861 233 R HN 0.289 nan 8.270 nan 0.000 0.442 234 E N -0.051 120.074 120.200 -0.126 0.000 2.076 234 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 234 E C 1.840 178.401 176.600 -0.066 0.000 0.979 234 E CA 0.719 57.069 56.400 -0.085 0.000 0.807 234 E CB 0.063 29.715 29.700 -0.081 0.000 0.761 234 E HN 0.294 nan 8.360 nan 0.000 0.454 235 A N 0.962 123.732 122.820 -0.082 0.000 2.024 235 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 235 A C 2.037 179.601 177.584 -0.033 0.000 1.164 235 A CA 0.897 52.893 52.037 -0.068 0.000 0.643 235 A CB -0.408 18.535 19.000 -0.095 0.000 0.806 235 A HN 0.249 nan 8.150 nan 0.000 0.451 236 L N -0.581 120.619 121.223 -0.038 0.000 2.093 236 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 236 L C 2.308 179.170 176.870 -0.014 0.000 1.085 236 L CA 2.014 56.841 54.840 -0.022 0.000 0.755 236 L CB -0.440 41.599 42.059 -0.033 0.000 0.904 236 L HN 0.350 nan 8.230 nan 0.000 0.435 237 K N -1.307 119.081 120.400 -0.021 0.000 2.021 237 K HA -0.020 4.300 4.320 -0.000 0.000 0.205 237 K C 1.995 178.596 176.600 0.002 0.000 1.047 237 K CA 1.454 57.734 56.287 -0.011 0.000 0.943 237 K CB -0.182 32.308 32.500 -0.017 0.000 0.725 237 K HN 0.375 nan 8.250 nan 0.000 0.439 238 S N 0.001 115.705 115.700 0.006 0.000 2.548 238 S HA 0.137 4.607 4.470 -0.000 0.000 0.215 238 S C 0.632 175.264 174.600 0.054 0.000 0.976 238 S CA 0.257 58.474 58.200 0.029 0.000 0.908 238 S CB 0.295 63.517 63.200 0.036 0.000 0.781 238 S HN 0.148 nan 8.310 nan 0.000 0.519 239 K N -1.321 119.105 120.400 0.043 0.000 3.606 239 K HA -0.198 4.122 4.320 -0.000 0.000 0.289 239 K C -0.599 176.079 176.600 0.130 0.000 1.221 239 K CA 1.699 58.024 56.287 0.064 0.000 1.028 239 K CB -1.866 30.670 32.500 0.059 0.000 1.299 239 K HN 0.732 nan 8.250 nan 0.000 0.454 240 Y N -0.861 119.421 120.300 -0.029 0.000 2.401 240 Y HA 0.552 5.102 4.550 -0.000 0.000 0.330 240 Y C -1.496 174.381 175.900 -0.037 0.000 1.071 240 Y CA -0.959 57.120 58.100 -0.034 0.000 1.049 240 Y CB 1.807 40.253 38.460 -0.024 0.000 1.239 240 Y HN -0.225 nan 8.280 nan 0.000 0.437 241 V N 5.987 125.537 119.914 -0.606 0.000 2.668 241 V HA 0.423 4.543 4.120 -0.000 0.000 0.304 241 V C -1.058 174.735 176.094 -0.501 0.000 1.071 241 V CA -0.799 61.258 62.300 -0.405 0.000 0.894 241 V CB 2.078 33.758 31.823 -0.239 0.000 1.008 241 V HN 0.781 nan 8.190 nan 0.000 0.425 242 E N 3.416 123.452 120.200 -0.273 0.000 2.212 242 E HA 0.634 4.984 4.350 -0.000 0.000 0.268 242 E C -1.753 174.877 176.600 0.050 0.000 0.902 242 E CA -0.629 55.689 56.400 -0.136 0.000 0.779 242 E CB 2.919 32.580 29.700 -0.066 0.000 1.172 242 E HN 0.506 nan 8.360 nan 0.000 0.409 243 F N 1.636 121.518 119.950 -0.113 0.000 2.653 243 F HA 0.398 4.925 4.527 -0.000 0.000 0.327 243 F C -0.405 175.370 175.800 -0.043 0.000 1.195 243 F CA -0.572 57.386 58.000 -0.069 0.000 0.993 243 F CB 0.596 39.553 39.000 -0.072 0.000 1.259 243 F HN 0.388 nan 8.300 nan 0.000 0.478 244 K N 4.235 124.314 120.400 -0.534 0.000 2.295 244 K HA 0.294 4.614 4.320 -0.000 0.000 0.270 244 K C 0.162 176.377 176.600 -0.641 0.000 1.011 244 K CA -0.350 55.678 56.287 -0.432 0.000 0.953 244 K CB 0.179 32.502 32.500 -0.294 0.000 0.956 244 K HN 0.822 nan 8.250 nan 0.000 0.477 245 E N 1.172 121.203 120.200 -0.281 0.000 2.653 245 E HA 0.010 4.360 4.350 -0.000 0.000 0.264 245 E C 0.158 176.639 176.600 -0.198 0.000 0.949 245 E CA 1.334 57.642 56.400 -0.154 0.000 0.953 245 E CB 0.129 29.794 29.700 -0.058 0.000 0.925 245 E HN 0.723 nan 8.360 nan 0.000 0.475 246 E N 0.578 120.746 120.200 -0.054 0.000 2.422 246 E HA 0.376 4.726 4.350 -0.000 0.000 0.280 246 E C -0.679 175.977 176.600 0.094 0.000 1.091 246 E CA -0.995 55.404 56.400 -0.001 0.000 0.849 246 E CB 0.356 30.020 29.700 -0.059 0.000 1.353 246 E HN 0.416 nan 8.360 nan 0.000 0.449 247 G N 0.962 109.801 108.800 0.064 0.000 2.380 247 G HA2 0.344 4.304 3.960 -0.000 0.000 0.242 247 G HA3 0.344 4.304 3.960 -0.000 0.000 0.242 247 G C 0.196 175.146 174.900 0.084 0.000 1.298 247 G CA -0.300 44.839 45.100 0.065 0.000 0.878 247 G HN 0.297 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 4.120 4.120 -0.000 0.000 0.244 248 V CA 0.000 62.337 62.300 0.061 0.000 1.235 248 V CB 0.000 31.851 31.823 0.046 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556