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 2c38_1_X 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 0.000 176.307 176.600 -0.488 0.000 1.382 8 E CA 0.000 56.314 56.400 -0.144 0.000 0.976 8 E CB 0.000 29.635 29.700 -0.108 0.000 0.812 9 R N 3.739 123.862 120.500 -0.629 0.000 2.488 9 R HA 0.107 4.447 4.340 -0.000 0.000 0.317 9 R C -1.738 174.135 176.300 -0.712 0.000 0.941 9 R CA -0.445 55.031 56.100 -1.039 0.000 1.076 9 R CB -0.113 29.951 30.300 -0.393 0.000 0.917 9 R HN 0.324 nan 8.270 nan 0.000 0.407 10 P HA 0.200 nan 4.420 nan 0.000 0.280 10 P C -0.826 176.298 177.300 -0.293 0.000 1.272 10 P CA -0.664 62.171 63.100 -0.440 0.000 0.819 10 P CB 0.878 32.348 31.700 -0.383 0.000 1.122 11 K N 0.211 120.512 120.400 -0.167 0.000 2.382 11 K HA 0.171 4.491 4.320 -0.000 0.000 0.275 11 K C 0.907 177.468 176.600 -0.065 0.000 1.009 11 K CA 0.068 56.298 56.287 -0.095 0.000 0.970 11 K CB 0.097 32.559 32.500 -0.064 0.000 0.934 11 K HN 0.375 nan 8.250 nan 0.000 0.479 12 L N 2.826 124.034 121.223 -0.025 0.000 2.526 12 L HA 0.219 4.559 4.340 -0.000 0.000 0.210 12 L C 0.093 176.973 176.870 0.017 0.000 1.048 12 L CA -0.129 54.719 54.840 0.013 0.000 0.852 12 L CB 0.291 42.380 42.059 0.050 0.000 1.128 12 L HN 0.501 nan 8.230 nan 0.000 0.482 13 I N 1.247 121.823 120.570 0.011 0.000 2.307 13 I HA 0.154 4.324 4.170 -0.000 0.000 0.289 13 I C 0.116 176.232 176.117 -0.001 0.000 1.021 13 I CA -0.032 61.273 61.300 0.009 0.000 1.224 13 I CB 0.974 38.982 38.000 0.013 0.000 1.376 13 I HN -0.056 nan 8.210 nan 0.000 0.470 14 L N 5.356 126.577 121.223 -0.002 0.000 2.474 14 L HA 0.046 4.386 4.340 -0.000 0.000 0.259 14 L C 1.230 178.096 176.870 -0.006 0.000 1.232 14 L CA 0.314 55.150 54.840 -0.008 0.000 0.821 14 L CB 0.254 42.309 42.059 -0.007 0.000 1.108 14 L HN 0.634 nan 8.230 nan 0.000 0.495 15 D N 0.112 120.507 120.400 -0.008 0.000 2.381 15 D HA -0.223 4.417 4.640 -0.000 0.000 0.212 15 D C 0.167 176.465 176.300 -0.003 0.000 0.988 15 D CA 1.402 55.398 54.000 -0.006 0.000 0.942 15 D CB -0.171 40.624 40.800 -0.008 0.000 0.882 15 D HN 0.578 nan 8.370 nan 0.000 0.480 16 D N -2.899 117.500 120.400 -0.001 0.000 2.837 16 D HA 0.351 4.990 4.640 -0.000 0.000 0.340 16 D C 1.262 177.564 176.300 0.003 0.000 1.451 16 D CA -0.157 53.843 54.000 0.001 0.000 0.798 16 D CB 0.242 41.042 40.800 0.000 0.000 1.169 16 D HN 0.017 nan 8.370 nan 0.000 0.449 17 G N 0.478 109.281 108.800 0.005 0.000 2.377 17 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.250 17 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.250 17 G C 0.436 175.343 174.900 0.010 0.000 1.039 17 G CA 0.456 45.560 45.100 0.008 0.000 0.625 17 G HN 0.490 nan 8.290 nan 0.000 0.526 18 K N 1.095 121.501 120.400 0.009 0.000 2.202 18 K HA 0.521 4.841 4.320 -0.000 0.000 0.264 18 K C 1.214 177.821 176.600 0.012 0.000 1.010 18 K CA -0.441 55.852 56.287 0.011 0.000 0.940 18 K CB 0.591 33.096 32.500 0.008 0.000 0.983 18 K HN 0.356 nan 8.250 nan 0.000 0.475 19 R N -0.275 120.236 120.500 0.017 0.000 2.519 19 R HA 0.081 4.421 4.340 -0.000 0.000 0.244 19 R C 1.655 177.966 176.300 0.019 0.000 1.241 19 R CA -0.018 56.094 56.100 0.021 0.000 1.120 19 R CB 0.143 30.461 30.300 0.030 0.000 1.333 19 R HN 0.767 nan 8.270 nan 0.000 0.587 20 T N -1.283 113.285 114.554 0.025 0.000 2.833 20 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 20 T C 1.067 175.781 174.700 0.023 0.000 1.054 20 T CA 1.492 63.605 62.100 0.022 0.000 1.135 20 T CB -0.313 68.574 68.868 0.032 0.000 0.869 20 T HN 0.688 nan 8.240 nan 0.000 0.466 21 D N 0.939 121.355 120.400 0.028 0.000 2.328 21 D HA 0.265 4.905 4.640 -0.000 0.000 0.221 21 D C 1.512 177.823 176.300 0.018 0.000 1.072 21 D CA 0.329 54.344 54.000 0.025 0.000 0.850 21 D CB -0.701 40.118 40.800 0.031 0.000 0.922 21 D HN 0.581 nan 8.370 nan 0.000 0.516 22 G N 0.404 109.213 108.800 0.015 0.000 2.143 22 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.249 22 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.249 22 G C 0.183 175.089 174.900 0.011 0.000 0.981 22 G CA -0.197 44.908 45.100 0.010 0.000 0.665 22 G HN 0.441 nan 8.290 nan 0.000 0.528 23 R N 0.369 120.879 120.500 0.017 0.000 2.459 23 R HA 0.471 4.811 4.340 -0.000 0.000 0.281 23 R C 0.710 177.023 176.300 0.021 0.000 1.050 23 R CA -0.489 55.623 56.100 0.020 0.000 1.055 23 R CB 0.807 31.125 30.300 0.029 0.000 1.045 23 R HN 0.214 nan 8.270 nan 0.000 0.495 24 K N 2.515 122.927 120.400 0.020 0.000 2.219 24 K HA 0.052 4.371 4.320 -0.000 0.000 0.258 24 K C -1.606 175.010 176.600 0.026 0.000 1.008 24 K CA -1.413 54.887 56.287 0.021 0.000 0.928 24 K CB 0.450 32.962 32.500 0.019 0.000 0.983 24 K HN 0.266 nan 8.250 nan 0.000 0.484 25 P HA -0.194 nan 4.420 nan 0.000 0.220 25 P C -0.042 177.276 177.300 0.030 0.000 1.144 25 P CA 1.410 64.527 63.100 0.027 0.000 0.800 25 P CB 0.103 31.818 31.700 0.024 0.000 0.772 26 D N -1.686 118.732 120.400 0.031 0.000 2.559 26 D HA 0.060 4.700 4.640 -0.000 0.000 0.234 26 D C -0.208 176.120 176.300 0.047 0.000 1.226 26 D CA -0.067 53.954 54.000 0.034 0.000 0.830 26 D CB -0.050 40.767 40.800 0.028 0.000 1.028 26 D HN 0.165 nan 8.370 nan 0.000 0.492 27 E N 0.717 120.949 120.200 0.052 0.000 2.187 27 E HA 0.406 4.756 4.350 -0.000 0.000 0.268 27 E C -0.182 176.472 176.600 0.090 0.000 0.896 27 E CA -0.845 55.597 56.400 0.070 0.000 0.766 27 E CB 2.696 32.426 29.700 0.051 0.000 1.142 27 E HN 0.132 nan 8.360 nan 0.000 0.408 28 L N 2.721 124.027 121.223 0.139 0.000 2.436 28 L HA 0.325 4.665 4.340 -0.000 0.000 0.265 28 L C 0.956 177.931 176.870 0.175 0.000 1.168 28 L CA -0.301 54.641 54.840 0.171 0.000 0.815 28 L CB 0.470 42.674 42.059 0.242 0.000 1.109 28 L HN 0.356 nan 8.230 nan 0.000 0.462 29 R N 0.417 121.008 120.500 0.153 0.000 2.726 29 R HA 0.164 4.504 4.340 -0.000 0.000 0.272 29 R C 0.080 176.489 176.300 0.180 0.000 1.097 29 R CA -0.461 55.716 56.100 0.129 0.000 1.198 29 R CB 0.579 30.944 30.300 0.109 0.000 1.114 29 R HN 0.740 nan 8.270 nan 0.000 0.550 30 S N 0.950 116.717 115.700 0.111 0.000 2.516 30 S HA 0.168 4.638 4.470 -0.000 0.000 0.282 30 S C 0.259 174.964 174.600 0.175 0.000 1.286 30 S CA -0.379 57.885 58.200 0.106 0.000 1.066 30 S CB 0.029 63.242 63.200 0.021 0.000 0.884 30 S HN 0.331 nan 8.310 nan 0.000 0.491 31 I N 2.608 123.340 120.570 0.269 0.000 2.412 31 I HA 0.488 4.658 4.170 -0.000 0.000 0.296 31 I C 0.187 176.301 176.117 -0.005 0.000 0.987 31 I CA -0.446 60.941 61.300 0.145 0.000 1.180 31 I CB 1.671 39.745 38.000 0.123 0.000 1.340 31 I HN 0.653 nan 8.210 nan 0.000 0.455 32 K N 7.427 127.742 120.400 -0.142 0.000 2.565 32 K HA 0.642 4.962 4.320 -0.000 0.000 0.249 32 K C -1.787 174.606 176.600 -0.345 0.000 0.958 32 K CA -0.457 55.706 56.287 -0.206 0.000 0.806 32 K CB 1.627 34.081 32.500 -0.077 0.000 1.194 32 K HN 0.538 nan 8.250 nan 0.000 0.434 33 I N 3.504 123.839 120.570 -0.391 0.000 2.545 33 I HA 0.352 4.522 4.170 -0.000 0.000 0.292 33 I C -0.832 175.214 176.117 -0.117 0.000 1.040 33 I CA -0.683 60.402 61.300 -0.359 0.000 1.068 33 I CB 2.199 39.921 38.000 -0.464 0.000 1.251 33 I HN 0.630 nan 8.210 nan 0.000 0.424 34 E N 5.802 126.018 120.200 0.025 0.000 2.321 34 E HA 0.644 4.994 4.350 -0.000 0.000 0.278 34 E C -1.910 174.739 176.600 0.080 0.000 0.902 34 E CA -0.900 55.586 56.400 0.144 0.000 0.758 34 E CB 2.333 32.215 29.700 0.303 0.000 1.213 34 E HN 0.216 nan 8.360 nan 0.000 0.426 35 L N 1.289 122.553 121.223 0.067 0.000 2.365 35 L HA 0.592 4.932 4.340 -0.000 0.000 0.267 35 L C 1.249 178.135 176.870 0.027 0.000 1.033 35 L CA 0.734 55.599 54.840 0.041 0.000 0.802 35 L CB 1.111 43.188 42.059 0.030 0.000 1.267 35 L HN 0.963 nan 8.230 nan 0.000 0.457 36 G N 0.523 109.330 108.800 0.013 0.000 2.356 36 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.296 36 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.296 36 G C 0.685 175.584 174.900 -0.001 0.000 1.022 36 G CA 0.655 45.754 45.100 -0.001 0.000 0.961 36 G HN 0.549 nan 8.290 nan 0.000 0.510 37 V N -0.743 119.175 119.914 0.007 0.000 3.052 37 V HA 0.377 4.496 4.120 -0.000 0.000 0.254 37 V C 1.306 177.403 176.094 0.005 0.000 1.100 37 V CA 1.055 63.359 62.300 0.007 0.000 1.112 37 V CB 0.011 31.846 31.823 0.021 0.000 0.738 37 V HN 0.410 nan 8.190 nan 0.000 0.469 38 L N 0.538 121.763 121.223 0.002 0.000 2.282 38 L HA 0.416 4.756 4.340 -0.000 0.000 0.288 38 L C 1.108 177.974 176.870 -0.007 0.000 1.033 38 L CA -0.547 54.295 54.840 0.003 0.000 0.807 38 L CB 1.466 43.529 42.059 0.007 0.000 1.209 38 L HN -0.059 nan 8.230 nan 0.000 0.423 39 K N 1.368 121.771 120.400 0.004 0.000 2.026 39 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 39 K C 1.555 178.160 176.600 0.009 0.000 1.048 39 K CA 1.564 57.853 56.287 0.005 0.000 0.929 39 K CB -0.017 32.489 32.500 0.010 0.000 0.713 39 K HN 0.492 nan 8.250 nan 0.000 0.439 40 N N 0.118 118.838 118.700 0.034 0.000 2.416 40 N HA 0.025 4.765 4.740 -0.000 0.000 0.177 40 N C 0.196 175.750 175.510 0.074 0.000 1.036 40 N CA 0.424 53.522 53.050 0.080 0.000 0.901 40 N CB 0.097 38.658 38.487 0.124 0.000 0.976 40 N HN 0.121 nan 8.380 nan 0.000 0.444 41 A N 1.005 123.777 122.820 -0.080 0.000 2.406 41 A HA 0.076 4.396 4.320 -0.000 0.000 0.243 41 A C 0.786 178.172 177.584 -0.329 0.000 1.082 41 A CA -0.096 51.649 52.037 -0.487 0.000 0.786 41 A CB 0.456 19.204 19.000 -0.419 0.000 1.029 41 A HN 0.036 nan 8.150 nan 0.000 0.495 42 D N 0.166 120.307 120.400 -0.433 0.000 2.234 42 D HA 0.168 4.807 4.640 -0.000 0.000 0.205 42 D C 0.797 177.004 176.300 -0.156 0.000 0.962 42 D CA 1.753 55.631 54.000 -0.202 0.000 0.855 42 D CB 0.243 40.952 40.800 -0.153 0.000 0.951 42 D HN 0.703 nan 8.370 nan 0.000 0.500 43 G N -0.561 108.124 108.800 -0.191 0.000 2.746 43 G HA2 0.504 4.464 3.960 -0.000 0.000 0.297 43 G HA3 0.504 4.464 3.960 -0.000 0.000 0.297 43 G C -1.162 173.680 174.900 -0.098 0.000 1.426 43 G CA -0.447 44.587 45.100 -0.109 0.000 0.989 43 G HN 0.029 nan 8.290 nan 0.000 0.520 44 S N -0.778 114.895 115.700 -0.045 0.000 2.579 44 S HA 0.950 5.420 4.470 -0.000 0.000 0.272 44 S C -0.565 174.048 174.600 0.023 0.000 1.141 44 S CA -0.445 57.748 58.200 -0.012 0.000 0.843 44 S CB 2.110 65.302 63.200 -0.014 0.000 1.122 44 S HN 2.286 nan 8.310 nan 0.000 0.468 45 A N 1.153 124.004 122.820 0.052 0.000 2.566 45 A HA 0.738 5.058 4.320 -0.000 0.000 0.297 45 A C -1.423 176.224 177.584 0.106 0.000 1.059 45 A CA -0.722 51.363 52.037 0.080 0.000 0.691 45 A CB 0.873 19.935 19.000 0.103 0.000 1.282 45 A HN 0.831 nan 8.150 nan 0.000 0.401 46 I N 1.654 122.288 120.570 0.106 0.000 2.354 46 I HA 0.476 4.646 4.170 -0.000 0.000 0.292 46 I C -0.922 175.286 176.117 0.152 0.000 0.989 46 I CA -0.332 61.044 61.300 0.128 0.000 1.188 46 I CB 1.503 39.564 38.000 0.101 0.000 1.342 46 I HN 0.669 nan 8.210 nan 0.000 0.457 47 F N 5.367 125.350 119.950 0.054 0.000 2.507 47 F HA 0.470 4.997 4.527 -0.000 0.000 0.325 47 F C -0.478 175.353 175.800 0.051 0.000 1.116 47 F CA -0.379 57.650 58.000 0.048 0.000 0.930 47 F CB 1.499 40.525 39.000 0.043 0.000 1.146 47 F HN 0.414 nan 8.300 nan 0.000 0.447 48 E N 7.032 127.428 120.200 0.326 0.000 2.241 48 E HA 0.357 4.707 4.350 -0.000 0.000 0.263 48 E C -1.058 175.732 176.600 0.317 0.000 0.882 48 E CA -0.748 55.818 56.400 0.277 0.000 0.769 48 E CB 2.549 32.324 29.700 0.125 0.000 1.185 48 E HN 0.535 nan 8.360 nan 0.000 0.415 49 M N 2.429 122.217 119.600 0.314 0.000 2.125 49 M HA 0.316 4.796 4.480 -0.000 0.000 0.321 49 M C 0.796 177.189 176.300 0.154 0.000 0.983 49 M CA -0.109 55.338 55.300 0.245 0.000 0.934 49 M CB 1.533 34.271 32.600 0.230 0.000 1.542 49 M HN 0.895 nan 8.290 nan 0.000 0.424 50 G N 3.798 112.675 108.800 0.128 0.000 2.665 50 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.326 50 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.326 50 G C 0.535 175.486 174.900 0.086 0.000 1.231 50 G CA 0.767 45.922 45.100 0.092 0.000 0.992 50 G HN 0.729 nan 8.290 nan 0.000 0.549 51 N N 1.277 120.024 118.700 0.077 0.000 2.236 51 N HA 0.160 4.900 4.740 -0.000 0.000 0.196 51 N C 0.356 175.913 175.510 0.078 0.000 1.114 51 N CA 0.923 54.016 53.050 0.072 0.000 0.859 51 N CB 0.412 38.935 38.487 0.060 0.000 0.982 51 N HN 0.521 nan 8.380 nan 0.000 0.493 52 T N 1.599 116.205 114.554 0.087 0.000 2.737 52 T HA 0.274 4.624 4.350 -0.000 0.000 0.296 52 T C 0.198 174.967 174.700 0.115 0.000 0.922 52 T CA -0.004 62.148 62.100 0.087 0.000 1.079 52 T CB 0.656 69.570 68.868 0.076 0.000 0.892 52 T HN -0.043 nan 8.240 nan 0.000 0.514 53 K N 2.231 122.693 120.400 0.103 0.000 2.604 53 K HA 0.649 4.969 4.320 -0.000 0.000 0.247 53 K C -0.750 175.912 176.600 0.103 0.000 0.956 53 K CA -0.579 55.781 56.287 0.122 0.000 0.896 53 K CB 2.004 34.569 32.500 0.109 0.000 1.131 53 K HN 0.638 nan 8.250 nan 0.000 0.440 54 A N 3.421 126.315 122.820 0.123 0.000 2.340 54 A HA 0.740 5.060 4.320 -0.000 0.000 0.331 54 A C -1.080 176.573 177.584 0.114 0.000 1.140 54 A CA -0.808 51.282 52.037 0.089 0.000 0.801 54 A CB 0.830 19.871 19.000 0.068 0.000 1.234 54 A HN 0.818 nan 8.150 nan 0.000 0.469 55 I N 1.154 121.777 120.570 0.088 0.000 2.465 55 I HA 0.695 4.865 4.170 -0.000 0.000 0.291 55 I C -0.150 176.024 176.117 0.095 0.000 1.014 55 I CA -0.555 60.803 61.300 0.097 0.000 1.093 55 I CB 1.653 39.706 38.000 0.088 0.000 1.267 55 I HN 0.760 nan 8.210 nan 0.000 0.431 56 A N 6.118 128.997 122.820 0.099 0.000 2.355 56 A HA 0.918 5.238 4.320 -0.000 0.000 0.317 56 A C -1.017 176.618 177.584 0.086 0.000 1.094 56 A CA -0.468 51.629 52.037 0.100 0.000 0.764 56 A CB 1.489 20.541 19.000 0.087 0.000 1.230 56 A HN 0.858 nan 8.150 nan 0.000 0.448 57 A N 1.685 124.577 122.820 0.120 0.000 2.355 57 A HA 0.730 5.050 4.320 -0.000 0.000 0.317 57 A C -0.834 176.784 177.584 0.058 0.000 1.094 57 A CA -0.477 51.599 52.037 0.065 0.000 0.764 57 A CB 1.281 20.360 19.000 0.131 0.000 1.230 57 A HN 1.109 nan 8.150 nan 0.000 0.448 58 V N 1.910 121.747 119.914 -0.129 0.000 2.555 58 V HA 0.395 4.515 4.120 -0.000 0.000 0.302 58 V C -1.372 174.503 176.094 -0.365 0.000 1.038 58 V CA -0.319 61.911 62.300 -0.117 0.000 0.887 58 V CB 1.483 33.252 31.823 -0.090 0.000 0.991 58 V HN 0.783 nan 8.190 nan 0.000 0.434 59 Y N 2.545 122.879 120.300 0.057 0.000 2.464 59 Y HA 0.576 5.126 4.550 -0.000 0.000 0.326 59 Y C 1.060 176.949 175.900 -0.018 0.000 0.969 59 Y CA -0.392 57.734 58.100 0.044 0.000 1.270 59 Y CB 1.470 39.994 38.460 0.106 0.000 1.103 59 Y HN 0.797 nan 8.280 nan 0.000 0.491 60 G N 3.763 112.572 108.800 0.015 0.000 2.771 60 G HA2 0.092 4.052 3.960 -0.000 0.000 0.242 60 G HA3 0.092 4.052 3.960 -0.000 0.000 0.242 60 G C -2.572 172.270 174.900 -0.096 0.000 1.233 60 G CA -1.061 43.991 45.100 -0.080 0.000 0.858 60 G HN 0.339 nan 8.290 nan 0.000 0.591 61 P HA 0.126 nan 4.420 nan 0.000 0.258 61 P C -0.333 176.920 177.300 -0.078 0.000 1.187 61 P CA 0.690 63.642 63.100 -0.247 0.000 0.767 61 P CB 0.166 31.509 31.700 -0.595 0.000 0.770 62 K N 1.703 122.089 120.400 -0.022 0.000 2.477 62 K HA 0.486 4.806 4.320 -0.000 0.000 0.255 62 K C -0.581 176.032 176.600 0.023 0.000 0.952 62 K CA -1.060 55.236 56.287 0.015 0.000 0.826 62 K CB 2.040 34.557 32.500 0.028 0.000 1.331 62 K HN 0.191 nan 8.250 nan 0.000 0.437 63 E N 1.080 121.297 120.200 0.028 0.000 2.428 63 E HA 0.025 4.375 4.350 -0.000 0.000 0.257 63 E C -0.583 176.026 176.600 0.016 0.000 1.197 63 E CA -0.062 56.353 56.400 0.026 0.000 0.974 63 E CB 0.517 30.233 29.700 0.026 0.000 0.976 63 E HN 0.372 nan 8.360 nan 0.000 0.463 64 M N 0.970 120.575 119.600 0.010 0.000 2.157 64 M HA 0.137 4.617 4.480 -0.000 0.000 0.354 64 M C 1.230 177.528 176.300 -0.003 0.000 1.170 64 M CA 0.210 55.508 55.300 -0.003 0.000 1.060 64 M CB 1.103 33.692 32.600 -0.019 0.000 1.615 64 M HN 0.846 nan 8.290 nan 0.000 0.460 65 H N 2.598 121.665 119.070 -0.004 0.000 2.352 65 H HA 0.049 4.605 4.556 -0.000 0.000 0.299 65 H C -1.391 173.938 175.328 0.002 0.000 1.097 65 H CA 1.024 57.072 56.048 0.000 0.000 1.311 65 H CB -2.185 27.576 29.762 -0.001 0.000 1.377 65 H HN 0.580 nan 8.280 nan 0.000 0.504 66 P HA 0.285 nan 4.420 nan 0.000 0.288 66 P C 0.450 177.717 177.300 -0.055 0.000 1.363 66 P CA -0.485 62.602 63.100 -0.022 0.000 0.837 66 P CB 1.404 33.060 31.700 -0.073 0.000 0.981 67 R N 2.262 122.778 120.500 0.028 0.000 2.094 67 R HA -0.179 4.161 4.340 -0.000 0.000 0.239 67 R C 2.064 178.374 176.300 0.016 0.000 1.137 67 R CA 1.908 58.028 56.100 0.034 0.000 0.943 67 R CB -0.632 29.709 30.300 0.068 0.000 0.850 67 R HN 0.694 nan 8.270 nan 0.000 0.433 68 H N -0.305 118.771 119.070 0.010 0.000 2.518 68 H HA -0.065 4.491 4.556 -0.000 0.000 0.289 68 H C 1.836 177.170 175.328 0.010 0.000 1.051 68 H CA 0.860 56.913 56.048 0.009 0.000 1.280 68 H CB -0.381 29.385 29.762 0.007 0.000 1.380 68 H HN 0.223 nan 8.280 nan 0.000 0.566 69 L N 1.947 122.845 121.223 -0.543 0.000 2.492 69 L HA -0.009 4.331 4.340 -0.000 0.000 0.223 69 L C 1.198 177.982 176.870 -0.145 0.000 1.132 69 L CA 0.175 54.791 54.840 -0.373 0.000 0.850 69 L CB 0.010 41.836 42.059 -0.388 0.000 0.966 69 L HN 0.260 nan 8.230 nan 0.000 0.454 70 S N -0.320 115.325 115.700 -0.092 0.000 2.606 70 S HA 0.353 4.823 4.470 -0.000 0.000 0.257 70 S C -0.233 174.359 174.600 -0.013 0.000 1.327 70 S CA -0.495 57.684 58.200 -0.035 0.000 0.984 70 S CB 0.829 64.021 63.200 -0.012 0.000 0.941 70 S HN 0.092 nan 8.310 nan 0.000 0.576 71 L N 1.219 122.444 121.223 0.004 0.000 2.346 71 L HA 0.404 4.744 4.340 -0.000 0.000 0.276 71 L C -1.549 175.332 176.870 0.019 0.000 1.006 71 L CA -2.417 52.431 54.840 0.012 0.000 0.817 71 L CB 2.513 44.580 42.059 0.013 0.000 1.272 71 L HN 0.520 nan 8.230 nan 0.000 0.421 72 P HA -0.132 nan 4.420 nan 0.000 0.225 72 P C 0.141 177.450 177.300 0.015 0.000 1.148 72 P CA 1.259 64.370 63.100 0.017 0.000 0.779 72 P CB 0.295 32.004 31.700 0.015 0.000 0.780 73 D N -3.058 117.351 120.400 0.015 0.000 2.497 73 D HA 0.077 4.717 4.640 -0.000 0.000 0.256 73 D C 0.533 176.842 176.300 0.015 0.000 1.273 73 D CA -0.081 53.924 54.000 0.009 0.000 0.812 73 D CB 0.464 41.265 40.800 0.003 0.000 1.190 73 D HN 0.082 nan 8.370 nan 0.000 0.524 74 R N 0.335 120.852 120.500 0.029 0.000 2.854 74 R HA 0.750 5.090 4.340 -0.000 0.000 0.271 74 R C -0.731 175.611 176.300 0.070 0.000 0.994 74 R CA -0.849 55.279 56.100 0.045 0.000 0.945 74 R CB 2.237 32.557 30.300 0.033 0.000 1.194 74 R HN 0.038 nan 8.270 nan 0.000 0.476 75 A N 1.363 124.246 122.820 0.105 0.000 2.340 75 A HA 0.402 4.722 4.320 -0.000 0.000 0.268 75 A C -0.171 177.443 177.584 0.049 0.000 1.100 75 A CA -0.435 51.662 52.037 0.100 0.000 0.803 75 A CB 0.727 19.814 19.000 0.145 0.000 1.043 75 A HN 0.371 nan 8.150 nan 0.000 0.488 76 V N 3.821 123.749 119.914 0.024 0.000 2.364 76 V HA 0.182 4.302 4.120 -0.000 0.000 0.272 76 V C 0.213 176.300 176.094 -0.013 0.000 1.036 76 V CA -0.171 62.129 62.300 0.002 0.000 0.880 76 V CB 0.820 32.637 31.823 -0.011 0.000 0.991 76 V HN 0.716 nan 8.190 nan 0.000 0.460 77 L N 6.341 127.553 121.223 -0.018 0.000 2.319 77 L HA 0.439 4.779 4.340 -0.000 0.000 0.280 77 L C 0.411 177.242 176.870 -0.064 0.000 1.099 77 L CA -0.089 54.726 54.840 -0.041 0.000 0.828 77 L CB 0.679 42.719 42.059 -0.032 0.000 1.150 77 L HN 0.583 nan 8.230 nan 0.000 0.442 78 R N 2.933 123.368 120.500 -0.108 0.000 2.320 78 R HA 0.536 4.876 4.340 -0.000 0.000 0.319 78 R C -1.179 174.964 176.300 -0.263 0.000 0.969 78 R CA -0.401 55.608 56.100 -0.151 0.000 0.857 78 R CB 1.848 32.059 30.300 -0.148 0.000 1.160 78 R HN 0.307 nan 8.270 nan 0.000 0.491 79 V N 3.156 122.959 119.914 -0.185 0.000 2.628 79 V HA 0.559 4.679 4.120 -0.000 0.000 0.306 79 V C -0.332 175.698 176.094 -0.107 0.000 1.045 79 V CA -0.863 61.332 62.300 -0.175 0.000 0.905 79 V CB 2.049 33.826 31.823 -0.077 0.000 0.997 79 V HN 0.637 nan 8.190 nan 0.000 0.436 80 R N 2.991 123.452 120.500 -0.065 0.000 2.518 80 R HA 0.380 4.720 4.340 -0.000 0.000 0.296 80 R C -2.037 174.369 176.300 0.177 0.000 1.080 80 R CA -0.601 55.555 56.100 0.093 0.000 0.922 80 R CB 1.333 31.747 30.300 0.190 0.000 1.184 80 R HN 0.771 nan 8.270 nan 0.000 0.445 81 Y N 4.973 125.317 120.300 0.073 0.000 2.341 81 Y HA 0.376 4.926 4.550 -0.000 0.000 0.340 81 Y C -1.192 174.792 175.900 0.141 0.000 0.997 81 Y CA -0.160 57.988 58.100 0.080 0.000 1.149 81 Y CB 0.658 39.136 38.460 0.030 0.000 1.171 81 Y HN 0.585 nan 8.280 nan 0.000 0.494 82 H N 7.607 126.430 119.070 -0.413 0.000 2.954 82 H HA 0.393 4.949 4.556 -0.000 0.000 0.361 82 H C -1.616 173.468 175.328 -0.405 0.000 1.122 82 H CA -0.924 54.955 56.048 -0.282 0.000 1.217 82 H CB 1.609 31.310 29.762 -0.101 0.000 1.776 82 H HN 0.809 nan 8.280 nan 0.000 0.533 83 M N 3.913 122.978 119.600 -0.891 0.000 2.149 83 M HA 0.142 4.622 4.480 -0.000 0.000 0.342 83 M C 0.405 176.292 176.300 -0.689 0.000 1.068 83 M CA -0.929 53.997 55.300 -0.622 0.000 0.991 83 M CB 1.548 33.920 32.600 -0.381 0.000 1.596 83 M HN 0.668 nan 8.290 nan 0.000 0.439 84 T N 0.377 114.653 114.554 -0.463 0.000 2.932 84 T HA 0.146 4.496 4.350 -0.000 0.000 0.312 84 T C -2.069 172.293 174.700 -0.565 0.000 1.071 84 T CA -1.177 60.602 62.100 -0.535 0.000 1.128 84 T CB 0.253 68.664 68.868 -0.761 0.000 0.984 84 T HN 0.408 nan 8.240 nan 0.000 0.549 85 P HA -0.002 nan 4.420 nan 0.000 0.223 85 P C 0.488 177.674 177.300 -0.191 0.000 1.144 85 P CA 0.734 63.659 63.100 -0.292 0.000 0.783 85 P CB -0.218 31.387 31.700 -0.158 0.000 0.771 86 F N -2.630 117.312 119.950 -0.013 0.000 2.772 86 F HA 0.424 4.951 4.527 -0.000 0.000 0.302 86 F C 1.172 176.966 175.800 -0.009 0.000 1.136 86 F CA -0.700 57.296 58.000 -0.006 0.000 1.322 86 F CB -1.317 37.684 39.000 0.001 0.000 0.967 86 F HN -0.186 nan 8.300 nan 0.000 0.513 87 S N -1.324 114.385 115.700 0.016 0.000 2.524 87 S HA 0.163 4.633 4.470 -0.000 0.000 0.216 87 S C 0.807 175.429 174.600 0.038 0.000 0.987 87 S CA 0.529 58.749 58.200 0.034 0.000 0.909 87 S CB -0.699 62.455 63.200 -0.076 0.000 0.781 87 S HN 0.458 nan 8.310 nan 0.000 0.521 88 T N -1.633 112.938 114.554 0.029 0.000 2.888 88 T HA 0.452 4.802 4.350 -0.000 0.000 0.288 88 T C -0.037 174.688 174.700 0.041 0.000 1.063 88 T CA -0.695 61.420 62.100 0.025 0.000 1.010 88 T CB 1.148 70.015 68.868 -0.001 0.000 1.214 88 T HN -0.141 nan 8.240 nan 0.000 0.533 89 D N 0.407 120.827 120.400 0.033 0.000 2.219 89 D HA 0.010 4.650 4.640 -0.000 0.000 0.205 89 D C 0.266 176.587 176.300 0.035 0.000 0.970 89 D CA 1.231 55.254 54.000 0.037 0.000 0.851 89 D CB 0.453 41.274 40.800 0.034 0.000 0.943 89 D HN 0.578 nan 8.370 nan 0.000 0.488 90 E N 0.403 120.619 120.200 0.026 0.000 2.272 90 E HA 0.228 4.578 4.350 -0.000 0.000 0.269 90 E C -0.490 176.121 176.600 0.018 0.000 0.877 90 E CA -0.760 55.654 56.400 0.024 0.000 0.755 90 E CB 2.539 32.249 29.700 0.017 0.000 1.192 90 E HN -0.120 nan 8.360 nan 0.000 0.422 91 R N 2.108 122.623 120.500 0.025 0.000 2.638 91 R HA -0.063 4.277 4.340 -0.000 0.000 0.351 91 R C -0.170 176.124 176.300 -0.010 0.000 0.871 91 R CA 0.427 56.538 56.100 0.018 0.000 1.091 91 R CB -0.323 29.995 30.300 0.030 0.000 0.900 91 R HN 0.469 nan 8.270 nan 0.000 0.405 92 K N 4.219 124.596 120.400 -0.038 0.000 2.448 92 K HA -0.047 4.273 4.320 -0.000 0.000 0.278 92 K C 0.178 176.741 176.600 -0.061 0.000 1.009 92 K CA -0.116 56.135 56.287 -0.061 0.000 0.995 92 K CB 0.184 32.621 32.500 -0.104 0.000 0.917 92 K HN 0.771 nan 8.250 nan 0.000 0.481 93 N N 3.503 122.178 118.700 -0.040 0.000 2.497 93 N HA 0.056 4.796 4.740 -0.000 0.000 0.268 93 N C -1.393 174.106 175.510 -0.019 0.000 1.171 93 N CA -1.716 51.321 53.050 -0.020 0.000 0.948 93 N CB 1.402 39.887 38.487 -0.003 0.000 1.069 93 N HN 0.416 nan 8.380 nan 0.000 0.460 94 P HA -0.090 nan 4.420 nan 0.000 0.215 94 P C -0.038 177.385 177.300 0.205 0.000 1.157 94 P CA 0.780 63.947 63.100 0.112 0.000 0.868 94 P CB -0.098 31.651 31.700 0.082 0.000 0.788 95 A N 1.791 124.669 122.820 0.096 0.000 2.548 95 A HA 0.250 4.570 4.320 -0.000 0.000 0.247 95 A C -2.039 175.600 177.584 0.091 0.000 1.067 95 A CA -0.763 51.322 52.037 0.079 0.000 0.757 95 A CB -1.287 17.737 19.000 0.040 0.000 0.996 95 A HN 0.143 nan 8.150 nan 0.000 0.504 96 P HA 0.143 nan 4.420 nan 0.000 0.267 96 P C 0.125 177.467 177.300 0.071 0.000 1.205 96 P CA 0.116 63.290 63.100 0.123 0.000 0.765 96 P CB 0.783 32.560 31.700 0.129 0.000 0.828 97 S N 2.943 118.679 115.700 0.060 0.000 2.669 97 S HA 0.339 4.809 4.470 -0.000 0.000 0.270 97 S C 1.250 175.870 174.600 0.034 0.000 1.225 97 S CA -0.667 57.554 58.200 0.035 0.000 0.991 97 S CB 1.172 64.385 63.200 0.021 0.000 0.987 97 S HN 0.285 nan 8.310 nan 0.000 0.552 98 R N 0.354 120.864 120.500 0.016 0.000 2.091 98 R HA -0.089 4.251 4.340 -0.000 0.000 0.238 98 R C 2.610 178.909 176.300 -0.001 0.000 1.136 98 R CA 1.586 57.690 56.100 0.007 0.000 0.959 98 R CB -0.453 29.846 30.300 -0.002 0.000 0.856 98 R HN 0.705 nan 8.270 nan 0.000 0.437 99 R N 1.513 122.010 120.500 -0.005 0.000 2.096 99 R HA -0.216 4.124 4.340 -0.000 0.000 0.240 99 R C 1.784 178.072 176.300 -0.021 0.000 1.139 99 R CA 2.007 58.093 56.100 -0.023 0.000 0.952 99 R CB -0.128 30.163 30.300 -0.016 0.000 0.854 99 R HN 0.342 nan 8.270 nan 0.000 0.436 100 E N 0.012 120.244 120.200 0.053 0.000 2.110 100 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 100 E C 2.087 178.748 176.600 0.102 0.000 0.988 100 E CA 1.489 57.983 56.400 0.156 0.000 0.804 100 E CB -0.089 29.734 29.700 0.205 0.000 0.745 100 E HN 0.445 nan 8.360 nan 0.000 0.458 101 I N 0.945 121.548 120.570 0.055 0.000 2.202 101 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 101 I C 2.693 178.808 176.117 -0.003 0.000 1.091 101 I CA 1.033 62.355 61.300 0.036 0.000 1.368 101 I CB -0.224 37.793 38.000 0.027 0.000 1.058 101 I HN 0.128 nan 8.210 nan 0.000 0.410 102 E N 1.483 121.666 120.200 -0.029 0.000 2.058 102 E HA -0.233 4.116 4.350 -0.000 0.000 0.194 102 E C 2.396 178.942 176.600 -0.091 0.000 0.997 102 E CA 1.360 57.728 56.400 -0.052 0.000 0.801 102 E CB -0.061 29.604 29.700 -0.058 0.000 0.746 102 E HN 0.445 nan 8.360 nan 0.000 0.450 103 L N 0.594 121.721 121.223 -0.161 0.000 2.042 103 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 103 L C 2.752 179.507 176.870 -0.193 0.000 1.076 103 L CA 1.201 55.863 54.840 -0.298 0.000 0.749 103 L CB -0.392 41.247 42.059 -0.700 0.000 0.893 103 L HN 0.125 nan 8.230 nan 0.000 0.432 104 S N -0.534 115.126 115.700 -0.067 0.000 2.370 104 S HA -0.230 4.240 4.470 -0.000 0.000 0.226 104 S C 1.994 176.588 174.600 -0.009 0.000 1.033 104 S CA 1.427 59.641 58.200 0.024 0.000 1.011 104 S CB -0.163 63.083 63.200 0.077 0.000 0.852 104 S HN 0.325 nan 8.310 nan 0.000 0.457 105 K N 1.103 121.490 120.400 -0.023 0.000 2.001 105 K HA -0.050 4.270 4.320 -0.000 0.000 0.208 105 K C 2.016 178.598 176.600 -0.030 0.000 1.048 105 K CA 1.270 57.544 56.287 -0.023 0.000 0.932 105 K CB -0.376 32.111 32.500 -0.021 0.000 0.715 105 K HN 0.206 nan 8.250 nan 0.000 0.437 106 V N 1.940 121.825 119.914 -0.048 0.000 2.392 106 V HA -0.272 3.848 4.120 -0.000 0.000 0.249 106 V C 2.359 178.428 176.094 -0.041 0.000 1.059 106 V CA 1.721 63.992 62.300 -0.048 0.000 1.051 106 V CB -0.332 31.448 31.823 -0.072 0.000 0.658 106 V HN 0.307 nan 8.190 nan 0.000 0.455 107 I N -0.743 119.797 120.570 -0.049 0.000 2.202 107 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 107 I C 2.745 178.854 176.117 -0.015 0.000 1.091 107 I CA 1.564 62.847 61.300 -0.028 0.000 1.368 107 I CB -0.453 37.541 38.000 -0.010 0.000 1.058 107 I HN 0.185 nan 8.210 nan 0.000 0.410 108 R N 1.157 121.648 120.500 -0.016 0.000 2.094 108 R HA -0.233 4.107 4.340 -0.000 0.000 0.239 108 R C 2.198 178.491 176.300 -0.012 0.000 1.137 108 R CA 2.037 58.127 56.100 -0.018 0.000 0.943 108 R CB -0.238 30.049 30.300 -0.021 0.000 0.850 108 R HN 0.387 nan 8.270 nan 0.000 0.433 109 E N -0.288 119.905 120.200 -0.010 0.000 2.097 109 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 109 E C 1.960 178.561 176.600 0.001 0.000 1.000 109 E CA 1.312 57.710 56.400 -0.004 0.000 0.804 109 E CB -0.181 29.516 29.700 -0.005 0.000 0.740 109 E HN 0.484 nan 8.360 nan 0.000 0.454 110 A N 1.251 124.071 122.820 -0.000 0.000 1.873 110 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 110 A C 2.220 179.808 177.584 0.008 0.000 1.193 110 A CA 1.422 53.462 52.037 0.006 0.000 0.629 110 A CB -0.795 18.205 19.000 -0.000 0.000 0.826 110 A HN 0.159 nan 8.150 nan 0.000 0.447 111 L N -0.627 120.599 121.223 0.004 0.000 2.141 111 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 111 L C 2.502 179.380 176.870 0.012 0.000 1.094 111 L CA 1.285 56.130 54.840 0.008 0.000 0.763 111 L CB -0.603 41.456 42.059 0.000 0.000 0.908 111 L HN 0.460 nan 8.230 nan 0.000 0.437 112 E N 0.035 120.240 120.200 0.009 0.000 2.204 112 E HA -0.187 4.162 4.350 -0.000 0.000 0.195 112 E C 2.224 178.834 176.600 0.018 0.000 0.990 112 E CA 1.543 57.951 56.400 0.013 0.000 0.821 112 E CB -0.080 29.625 29.700 0.008 0.000 0.750 112 E HN 0.594 nan 8.360 nan 0.000 0.477 113 S N 0.031 115.741 115.700 0.016 0.000 2.496 113 S HA 0.141 4.611 4.470 -0.000 0.000 0.224 113 S C 1.911 176.524 174.600 0.021 0.000 0.996 113 S CA 0.496 58.706 58.200 0.017 0.000 0.927 113 S CB 0.421 63.630 63.200 0.015 0.000 0.774 113 S HN 0.254 nan 8.310 nan 0.000 0.524 114 A N 1.516 124.351 122.820 0.025 0.000 1.909 114 A HA 0.512 4.832 4.320 -0.000 0.000 0.209 114 A C 0.927 178.536 177.584 0.042 0.000 1.247 114 A CA 0.214 52.270 52.037 0.032 0.000 0.660 114 A CB -0.527 18.493 19.000 0.033 0.000 0.910 114 A HN 0.340 nan 8.150 nan 0.000 0.465 115 V N 1.697 121.638 119.914 0.045 0.000 2.655 115 V HA 0.064 4.184 4.120 -0.000 0.000 0.300 115 V C 0.252 176.393 176.094 0.078 0.000 1.044 115 V CA 0.168 62.507 62.300 0.065 0.000 1.095 115 V CB 0.772 32.629 31.823 0.056 0.000 0.952 115 V HN 0.418 nan 8.190 nan 0.000 0.485 116 L N 5.805 127.093 121.223 0.109 0.000 2.423 116 L HA 0.099 4.439 4.340 -0.000 0.000 0.249 116 L C 1.350 178.301 176.870 0.136 0.000 1.276 116 L CA -0.256 54.639 54.840 0.093 0.000 1.199 116 L CB 0.178 42.278 42.059 0.067 0.000 1.407 116 L HN 0.783 nan 8.230 nan 0.000 0.410 117 V N -2.229 117.760 119.914 0.123 0.000 2.867 117 V HA -0.181 3.939 4.120 -0.000 0.000 0.260 117 V C 1.856 178.019 176.094 0.114 0.000 1.099 117 V CA 1.195 63.591 62.300 0.160 0.000 1.122 117 V CB -0.492 31.389 31.823 0.096 0.000 0.708 117 V HN 0.557 nan 8.190 nan 0.000 0.490 118 E N 0.931 121.149 120.200 0.031 0.000 2.204 118 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 118 E C 1.826 178.358 176.600 -0.113 0.000 0.989 118 E CA 0.829 57.214 56.400 -0.024 0.000 0.824 118 E CB -0.516 29.165 29.700 -0.033 0.000 0.756 118 E HN 0.490 nan 8.360 nan 0.000 0.477 119 L N -0.621 120.452 121.223 -0.250 0.000 2.265 119 L HA -0.082 4.258 4.340 -0.000 0.000 0.215 119 L C 0.226 176.596 176.870 -0.833 0.000 1.117 119 L CA 1.306 55.760 54.840 -0.644 0.000 0.782 119 L CB -0.252 41.196 42.059 -1.018 0.000 0.914 119 L HN 0.065 nan 8.230 nan 0.000 0.441 120 F N -0.759 119.195 119.950 0.007 0.000 2.550 120 F HA 0.400 4.927 4.527 -0.000 0.000 0.348 120 F C -2.228 173.576 175.800 0.006 0.000 1.219 120 F CA -2.563 55.442 58.000 0.008 0.000 1.203 120 F CB 0.069 39.075 39.000 0.010 0.000 1.436 120 F HN -0.174 nan 8.300 nan 0.000 0.541 121 P HA 0.209 nan 4.420 nan 0.000 0.272 121 P C 0.421 177.768 177.300 0.077 0.000 1.223 121 P CA -0.047 63.093 63.100 0.068 0.000 0.784 121 P CB 0.697 32.414 31.700 0.029 0.000 0.923 122 R N -2.559 117.974 120.500 0.055 0.000 3.977 122 R HA -0.124 4.216 4.340 -0.000 0.000 0.428 122 R C 0.341 176.669 176.300 0.047 0.000 1.079 122 R CA 1.710 57.837 56.100 0.044 0.000 1.269 122 R CB -3.263 27.061 30.300 0.041 0.000 1.856 122 R HN 0.744 nan 8.270 nan 0.000 0.551 123 T N -2.133 112.463 114.554 0.070 0.000 2.902 123 T HA 0.817 5.167 4.350 -0.000 0.000 0.283 123 T C 0.099 174.819 174.700 0.034 0.000 1.009 123 T CA -0.164 61.972 62.100 0.060 0.000 1.051 123 T CB 2.611 71.534 68.868 0.092 0.000 0.999 123 T HN 0.352 nan 8.240 nan 0.000 0.474 124 A N 2.883 125.710 122.820 0.012 0.000 2.304 124 A HA 0.742 5.061 4.320 -0.000 0.000 0.323 124 A C -0.241 177.332 177.584 -0.019 0.000 1.195 124 A CA -1.045 50.990 52.037 -0.003 0.000 0.826 124 A CB 0.295 19.294 19.000 -0.002 0.000 1.184 124 A HN 0.912 nan 8.150 nan 0.000 0.496 125 I N 2.641 123.189 120.570 -0.037 0.000 2.354 125 I HA 0.224 4.394 4.170 -0.000 0.000 0.286 125 I C -0.918 175.163 176.117 -0.061 0.000 1.007 125 I CA -0.607 60.660 61.300 -0.054 0.000 1.167 125 I CB 1.567 39.513 38.000 -0.090 0.000 1.320 125 I HN 0.508 nan 8.210 nan 0.000 0.458 126 D N 6.414 126.804 120.400 -0.016 0.000 2.264 126 D HA 0.337 4.977 4.640 -0.000 0.000 0.250 126 D C -0.454 175.746 176.300 -0.166 0.000 1.113 126 D CA -0.030 53.895 54.000 -0.124 0.000 0.871 126 D CB 2.353 43.238 40.800 0.142 0.000 1.167 126 D HN 0.054 nan 8.370 nan 0.000 0.447 127 V N 3.785 123.454 119.914 -0.407 0.000 2.409 127 V HA 0.364 4.484 4.120 -0.000 0.000 0.290 127 V C -0.625 175.225 176.094 -0.406 0.000 1.017 127 V CA -0.734 61.418 62.300 -0.248 0.000 0.841 127 V CB 0.530 32.272 31.823 -0.136 0.000 1.003 127 V HN 0.329 nan 8.190 nan 0.000 0.426 128 F N 2.072 122.077 119.950 0.090 0.000 2.458 128 F HA 0.680 5.207 4.527 -0.000 0.000 0.336 128 F C 0.614 176.451 175.800 0.061 0.000 1.114 128 F CA -0.405 57.642 58.000 0.078 0.000 0.987 128 F CB 2.326 41.384 39.000 0.096 0.000 1.130 128 F HN 0.288 nan 8.300 nan 0.000 0.458 129 T N 3.059 117.744 114.554 0.218 0.000 2.861 129 T HA 0.415 4.764 4.350 -0.000 0.000 0.287 129 T C -1.066 173.668 174.700 0.057 0.000 1.003 129 T CA -0.730 61.438 62.100 0.114 0.000 0.977 129 T CB 1.321 70.243 68.868 0.090 0.000 0.996 129 T HN 0.373 nan 8.240 nan 0.000 0.448 130 E N 2.700 122.914 120.200 0.023 0.000 2.241 130 E HA 0.365 4.715 4.350 -0.000 0.000 0.263 130 E C -0.963 175.594 176.600 -0.072 0.000 0.882 130 E CA -0.728 55.659 56.400 -0.022 0.000 0.769 130 E CB 2.276 32.000 29.700 0.041 0.000 1.185 130 E HN 0.402 nan 8.360 nan 0.000 0.415 131 I N 3.471 123.929 120.570 -0.187 0.000 2.352 131 I HA 0.048 4.218 4.170 -0.000 0.000 0.290 131 I C 1.357 177.425 176.117 -0.080 0.000 1.036 131 I CA 0.307 61.525 61.300 -0.138 0.000 1.336 131 I CB 0.579 38.453 38.000 -0.210 0.000 1.407 131 I HN 0.511 nan 8.210 nan 0.000 0.497 132 L N 5.079 126.310 121.223 0.013 0.000 2.408 132 L HA 0.235 4.575 4.340 -0.000 0.000 0.215 132 L C 0.270 177.209 176.870 0.116 0.000 1.081 132 L CA 0.366 55.262 54.840 0.093 0.000 0.840 132 L CB -0.168 41.973 42.059 0.138 0.000 1.002 132 L HN 0.557 nan 8.230 nan 0.000 0.468 133 Q N -0.189 119.656 119.800 0.075 0.000 2.271 133 Q HA 0.632 4.972 4.340 -0.000 0.000 0.268 133 Q C -1.125 174.904 176.000 0.048 0.000 1.021 133 Q CA -0.363 55.483 55.803 0.072 0.000 0.802 133 Q CB 2.774 31.561 28.738 0.082 0.000 1.282 133 Q HN 0.147 nan 8.270 nan 0.000 0.431 134 A N 1.587 124.428 122.820 0.035 0.000 2.290 134 A HA 0.570 4.890 4.320 -0.000 0.000 0.310 134 A C -0.537 177.071 177.584 0.040 0.000 1.202 134 A CA -0.187 51.870 52.037 0.034 0.000 0.837 134 A CB 0.578 19.590 19.000 0.020 0.000 1.139 134 A HN 0.766 nan 8.150 nan 0.000 0.509 135 D N 0.633 121.060 120.400 0.044 0.000 3.118 135 D HA 0.467 5.107 4.640 -0.000 0.000 0.352 135 D C -0.125 176.198 176.300 0.039 0.000 1.498 135 D CA 1.125 55.151 54.000 0.044 0.000 0.759 135 D CB 0.192 41.023 40.800 0.053 0.000 1.251 135 D HN 1.480 nan 8.370 nan 0.000 0.504 136 A N -0.671 122.167 122.820 0.030 0.000 2.435 136 A HA 0.354 4.673 4.320 -0.000 0.000 0.686 136 A C 1.302 178.897 177.584 0.019 0.000 0.138 136 A CA 0.625 52.673 52.037 0.018 0.000 0.024 136 A CB -1.261 17.747 19.000 0.013 0.000 3.974 136 A HN 1.419 nan 8.150 nan 0.000 0.548 137 G N 0.735 109.536 108.800 0.002 0.000 2.198 137 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.260 137 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.260 137 G C 1.135 176.040 174.900 0.008 0.000 1.025 137 G CA 1.328 46.421 45.100 -0.011 0.000 0.769 137 G HN 2.330 nan 8.290 nan 0.000 0.507 138 S N 0.125 115.855 115.700 0.051 0.000 2.382 138 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 138 S C 2.290 177.002 174.600 0.187 0.000 1.027 138 S CA 1.435 59.709 58.200 0.123 0.000 0.991 138 S CB -0.235 63.083 63.200 0.197 0.000 0.823 138 S HN 0.958 nan 8.310 nan 0.000 0.469 139 R N 1.475 122.030 120.500 0.092 0.000 2.148 139 R HA 0.073 4.413 4.340 -0.000 0.000 0.227 139 R C 1.828 178.116 176.300 -0.020 0.000 1.103 139 R CA 1.049 57.144 56.100 -0.008 0.000 0.983 139 R CB -0.583 29.585 30.300 -0.220 0.000 0.874 139 R HN 0.366 nan 8.270 nan 0.000 0.451 140 L N 0.654 121.845 121.223 -0.054 0.000 2.202 140 L HA 0.008 4.348 4.340 -0.000 0.000 0.205 140 L C 2.476 179.223 176.870 -0.205 0.000 1.083 140 L CA 0.251 55.023 54.840 -0.112 0.000 0.790 140 L CB -0.125 41.866 42.059 -0.114 0.000 0.942 140 L HN -0.070 nan 8.230 nan 0.000 0.452 141 V N -0.638 119.157 119.914 -0.198 0.000 2.287 141 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 141 V C 2.751 178.728 176.094 -0.195 0.000 1.053 141 V CA 2.090 64.195 62.300 -0.324 0.000 1.027 141 V CB -0.597 31.164 31.823 -0.103 0.000 0.646 141 V HN 0.554 nan 8.190 nan 0.000 0.447 142 S N 0.173 115.860 115.700 -0.021 0.000 2.359 142 S HA -0.254 4.216 4.470 -0.000 0.000 0.223 142 S C 2.021 176.633 174.600 0.020 0.000 1.039 142 S CA 2.292 60.528 58.200 0.059 0.000 1.042 142 S CB -0.468 62.874 63.200 0.237 0.000 0.915 142 S HN 0.434 nan 8.310 nan 0.000 0.439 143 L N 1.130 122.345 121.223 -0.013 0.000 2.046 143 L HA 0.065 4.405 4.340 -0.000 0.000 0.208 143 L C 2.452 179.295 176.870 -0.046 0.000 1.077 143 L CA 2.061 56.887 54.840 -0.024 0.000 0.747 143 L CB -0.652 41.384 42.059 -0.038 0.000 0.896 143 L HN 0.428 nan 8.230 nan 0.000 0.432 144 M N -1.072 118.443 119.600 -0.141 0.000 2.132 144 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 144 M C 2.329 178.650 176.300 0.034 0.000 1.065 144 M CA 1.541 56.765 55.300 -0.127 0.000 1.122 144 M CB -0.585 31.746 32.600 -0.449 0.000 1.365 144 M HN 0.449 nan 8.290 nan 0.000 0.411 145 A N 0.825 123.662 122.820 0.029 0.000 1.873 145 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 145 A C 2.390 180.037 177.584 0.106 0.000 1.193 145 A CA 2.333 54.467 52.037 0.162 0.000 0.629 145 A CB -1.141 17.946 19.000 0.144 0.000 0.826 145 A HN 0.507 nan 8.150 nan 0.000 0.447 146 A N -0.917 121.941 122.820 0.063 0.000 1.865 146 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 146 A C 2.516 180.126 177.584 0.042 0.000 1.191 146 A CA 2.515 54.579 52.037 0.045 0.000 0.623 146 A CB -1.245 17.773 19.000 0.029 0.000 0.826 146 A HN 0.653 nan 8.150 nan 0.000 0.444 147 S N -0.596 115.132 115.700 0.047 0.000 2.365 147 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 147 S C 1.922 176.561 174.600 0.065 0.000 1.039 147 S CA 1.753 59.986 58.200 0.054 0.000 1.033 147 S CB -0.512 62.726 63.200 0.063 0.000 0.887 147 S HN 0.462 nan 8.310 nan 0.000 0.447 148 L N 0.829 122.106 121.223 0.090 0.000 2.109 148 L HA 0.031 4.371 4.340 -0.000 0.000 0.207 148 L C 2.906 179.809 176.870 0.055 0.000 1.086 148 L CA 1.050 55.941 54.840 0.086 0.000 0.760 148 L CB -0.625 41.510 42.059 0.126 0.000 0.910 148 L HN 0.390 nan 8.230 nan 0.000 0.437 149 A N 0.077 122.928 122.820 0.052 0.000 1.933 149 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 149 A C 2.274 179.856 177.584 -0.004 0.000 1.175 149 A CA 1.379 53.429 52.037 0.021 0.000 0.628 149 A CB -0.628 18.386 19.000 0.023 0.000 0.814 149 A HN 0.346 nan 8.150 nan 0.000 0.444 150 L N -0.940 120.286 121.223 0.004 0.000 2.056 150 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 150 L C 3.118 179.988 176.870 -0.000 0.000 1.078 150 L CA 1.058 55.894 54.840 -0.008 0.000 0.749 150 L CB -0.489 41.572 42.059 0.003 0.000 0.901 150 L HN 0.442 nan 8.230 nan 0.000 0.433 151 A N -0.228 122.604 122.820 0.019 0.000 1.902 151 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 151 A C 1.943 179.534 177.584 0.011 0.000 1.181 151 A CA 2.142 54.193 52.037 0.023 0.000 0.623 151 A CB -0.672 18.348 19.000 0.034 0.000 0.818 151 A HN 0.447 nan 8.150 nan 0.000 0.443 152 D N -0.143 120.260 120.400 0.006 0.000 2.117 152 D HA -0.038 4.602 4.640 -0.000 0.000 0.197 152 D C 1.885 178.174 176.300 -0.019 0.000 0.987 152 D CA 1.478 55.475 54.000 -0.004 0.000 0.829 152 D CB -0.194 40.604 40.800 -0.004 0.000 0.961 152 D HN 0.347 nan 8.370 nan 0.000 0.460 153 A N -0.741 122.059 122.820 -0.033 0.000 2.216 153 A HA 0.264 4.583 4.320 -0.000 0.000 0.214 153 A C 1.948 179.510 177.584 -0.036 0.000 1.160 153 A CA 1.420 53.425 52.037 -0.052 0.000 0.725 153 A CB -0.808 18.144 19.000 -0.080 0.000 0.784 153 A HN 0.542 nan 8.150 nan 0.000 0.472 154 G N -1.351 107.441 108.800 -0.013 0.000 2.148 154 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.254 154 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.254 154 G C 0.112 175.026 174.900 0.023 0.000 0.981 154 G CA 0.263 45.368 45.100 0.009 0.000 0.670 154 G HN 0.498 nan 8.290 nan 0.000 0.528 155 I N 2.473 123.043 120.570 0.000 0.000 2.471 155 I HA 0.285 4.455 4.170 -0.000 0.000 0.286 155 I C -1.619 174.545 176.117 0.079 0.000 1.079 155 I CA -1.946 59.362 61.300 0.014 0.000 1.398 155 I CB 1.013 38.974 38.000 -0.064 0.000 1.403 155 I HN -0.080 nan 8.210 nan 0.000 0.530 156 P HA 0.356 nan 4.420 nan 0.000 0.286 156 P C -0.949 176.418 177.300 0.112 0.000 1.269 156 P CA -0.311 62.863 63.100 0.123 0.000 0.787 156 P CB 0.850 32.630 31.700 0.133 0.000 0.920 157 M N 1.809 121.457 119.600 0.080 0.000 2.761 157 M HA 0.458 4.938 4.480 -0.000 0.000 0.305 157 M C 1.530 177.866 176.300 0.059 0.000 1.235 157 M CA -0.759 54.583 55.300 0.070 0.000 0.850 157 M CB 2.200 34.838 32.600 0.063 0.000 1.744 157 M HN 0.129 nan 8.290 nan 0.000 0.480 158 R N 0.058 120.588 120.500 0.050 0.000 2.092 158 R HA 0.030 4.370 4.340 -0.000 0.000 0.231 158 R C -0.193 176.137 176.300 0.051 0.000 1.119 158 R CA 1.034 57.159 56.100 0.042 0.000 0.970 158 R CB 0.016 30.334 30.300 0.029 0.000 0.864 158 R HN 0.566 nan 8.270 nan 0.000 0.440 159 D N -2.103 118.334 120.400 0.061 0.000 2.694 159 D HA 0.228 4.868 4.640 -0.000 0.000 0.260 159 D C -1.264 175.104 176.300 0.113 0.000 1.250 159 D CA -0.609 53.446 54.000 0.091 0.000 0.763 159 D CB 1.061 41.890 40.800 0.048 0.000 1.311 159 D HN -0.181 nan 8.370 nan 0.000 0.420 160 L N 1.175 122.518 121.223 0.200 0.000 2.452 160 L HA 0.386 4.726 4.340 -0.000 0.000 0.267 160 L C 0.282 177.245 176.870 0.155 0.000 1.188 160 L CA -0.306 54.657 54.840 0.205 0.000 0.821 160 L CB 0.437 42.668 42.059 0.286 0.000 1.102 160 L HN 0.333 nan 8.230 nan 0.000 0.470 161 I N 1.947 122.584 120.570 0.112 0.000 2.336 161 I HA 0.493 4.663 4.170 -0.000 0.000 0.292 161 I C 0.017 176.182 176.117 0.079 0.000 0.991 161 I CA -0.179 61.158 61.300 0.061 0.000 1.227 161 I CB 1.608 39.626 38.000 0.030 0.000 1.366 161 I HN 0.594 nan 8.210 nan 0.000 0.466 162 A N 4.543 127.394 122.820 0.051 0.000 2.386 162 A HA 0.950 5.270 4.320 -0.000 0.000 0.311 162 A C -0.372 177.211 177.584 -0.001 0.000 1.068 162 A CA -0.543 51.528 52.037 0.057 0.000 0.743 162 A CB 1.753 20.832 19.000 0.131 0.000 1.258 162 A HN 0.828 nan 8.150 nan 0.000 0.429 163 G N -0.239 108.545 108.800 -0.027 0.000 2.733 163 G HA2 0.710 4.670 3.960 -0.000 0.000 0.297 163 G HA3 0.710 4.670 3.960 -0.000 0.000 0.297 163 G C -1.124 173.749 174.900 -0.045 0.000 1.422 163 G CA 0.036 45.111 45.100 -0.041 0.000 0.942 163 G HN 1.765 nan 8.290 nan 0.000 0.510 164 V N -1.331 118.563 119.914 -0.034 0.000 2.962 164 V HA 0.920 5.040 4.120 -0.000 0.000 0.313 164 V C 0.341 176.409 176.094 -0.044 0.000 1.099 164 V CA -1.113 61.172 62.300 -0.026 0.000 0.971 164 V CB 1.429 33.251 31.823 -0.003 0.000 1.028 164 V HN 1.619 nan 8.190 nan 0.000 0.430 165 A N 2.185 124.983 122.820 -0.037 0.000 2.309 165 A HA 0.743 5.063 4.320 -0.000 0.000 0.290 165 A C -0.348 177.221 177.584 -0.026 0.000 1.206 165 A CA -0.419 51.590 52.037 -0.046 0.000 0.850 165 A CB 0.896 19.874 19.000 -0.036 0.000 1.118 165 A HN 1.387 nan 8.150 nan 0.000 0.523 166 V N 2.557 122.450 119.914 -0.036 0.000 2.715 166 V HA 0.908 5.028 4.120 -0.000 0.000 0.310 166 V C 0.479 176.569 176.094 -0.006 0.000 1.054 166 V CA 0.657 62.952 62.300 -0.009 0.000 0.928 166 V CB 2.054 33.880 31.823 0.004 0.000 1.007 166 V HN 1.402 nan 8.190 nan 0.000 0.437 167 G N 3.828 112.637 108.800 0.014 0.000 2.721 167 G HA2 0.530 4.490 3.960 -0.000 0.000 0.296 167 G HA3 0.530 4.490 3.960 -0.000 0.000 0.296 167 G C -1.779 173.142 174.900 0.035 0.000 1.383 167 G CA -0.730 44.382 45.100 0.021 0.000 0.788 167 G HN 0.683 nan 8.290 nan 0.000 0.500 168 K N -0.144 120.280 120.400 0.040 0.000 2.413 168 K HA 0.661 4.981 4.320 -0.000 0.000 0.257 168 K C 0.519 177.148 176.600 0.050 0.000 0.946 168 K CA -0.356 55.958 56.287 0.045 0.000 0.823 168 K CB 1.761 34.290 32.500 0.049 0.000 1.109 168 K HN 0.573 nan 8.250 nan 0.000 0.427 169 A N 3.088 125.938 122.820 0.049 0.000 2.901 169 A HA 0.136 4.456 4.320 -0.000 0.000 0.212 169 A C 0.066 177.683 177.584 0.056 0.000 2.026 169 A CA 0.465 52.536 52.037 0.058 0.000 0.806 169 A CB -0.126 18.905 19.000 0.051 0.000 1.353 169 A HN 0.715 nan 8.150 nan 0.000 0.496 170 D N -0.302 120.123 120.400 0.042 0.000 3.139 170 D HA 0.419 5.059 4.640 -0.000 0.000 0.268 170 D C 0.774 177.092 176.300 0.031 0.000 1.322 170 D CA 0.917 54.938 54.000 0.034 0.000 0.940 170 D CB -0.073 40.740 40.800 0.022 0.000 1.050 170 D HN 0.780 nan 8.370 nan 0.000 0.503 171 G N -0.230 108.591 108.800 0.036 0.000 2.184 171 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.264 171 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.264 171 G C 0.427 175.347 174.900 0.032 0.000 0.975 171 G CA 0.194 45.314 45.100 0.033 0.000 0.642 171 G HN 0.381 nan 8.290 nan 0.000 0.536 172 V N 1.560 121.494 119.914 0.032 0.000 2.427 172 V HA 0.537 4.657 4.120 -0.000 0.000 0.286 172 V C 0.931 177.045 176.094 0.034 0.000 1.034 172 V CA -0.800 61.518 62.300 0.030 0.000 0.893 172 V CB 1.697 33.536 31.823 0.027 0.000 0.982 172 V HN 0.299 nan 8.190 nan 0.000 0.452 173 I N 6.367 126.958 120.570 0.034 0.000 2.471 173 I HA 0.303 4.473 4.170 -0.000 0.000 0.286 173 I C 0.063 176.199 176.117 0.031 0.000 1.079 173 I CA 0.453 61.775 61.300 0.035 0.000 1.398 173 I CB 0.411 38.432 38.000 0.036 0.000 1.403 173 I HN 0.591 nan 8.210 nan 0.000 0.530 174 I N 4.649 125.238 120.570 0.032 0.000 2.785 174 I HA 0.612 4.782 4.170 -0.000 0.000 0.302 174 I C -1.219 174.916 176.117 0.030 0.000 1.069 174 I CA -1.166 60.153 61.300 0.032 0.000 1.045 174 I CB 2.067 40.088 38.000 0.035 0.000 1.236 174 I HN 0.321 nan 8.210 nan 0.000 0.429 175 L N 3.826 125.068 121.223 0.032 0.000 2.307 175 L HA 0.571 4.911 4.340 -0.000 0.000 0.284 175 L C -0.717 176.176 176.870 0.037 0.000 1.023 175 L CA 0.392 55.251 54.840 0.031 0.000 0.810 175 L CB 1.096 43.175 42.059 0.034 0.000 1.231 175 L HN 0.825 nan 8.230 nan 0.000 0.423 176 D N 3.562 123.981 120.400 0.032 0.000 4.621 176 D HA -0.180 4.459 4.640 -0.000 0.000 0.241 176 D C -1.176 175.148 176.300 0.038 0.000 1.065 176 D CA 0.695 54.717 54.000 0.037 0.000 1.247 176 D CB -0.157 40.678 40.800 0.058 0.000 0.793 176 D HN 0.512 nan 8.370 nan 0.000 0.391 177 L N 2.949 124.189 121.223 0.028 0.000 2.395 177 L HA 0.318 4.657 4.340 -0.000 0.000 0.269 177 L C 1.554 178.447 176.870 0.039 0.000 1.133 177 L CA -0.470 54.389 54.840 0.031 0.000 0.812 177 L CB 0.690 42.761 42.059 0.019 0.000 1.125 177 L HN 0.396 nan 8.230 nan 0.000 0.452 178 N N 0.949 119.677 118.700 0.048 0.000 2.354 178 N HA -0.041 4.698 4.740 -0.000 0.000 0.246 178 N C 0.935 176.473 175.510 0.048 0.000 1.285 178 N CA -0.580 52.502 53.050 0.053 0.000 0.925 178 N CB 1.059 39.586 38.487 0.066 0.000 1.174 178 N HN 0.583 nan 8.380 nan 0.000 0.478 179 E N 0.523 120.753 120.200 0.049 0.000 2.070 179 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 179 E C 1.421 178.052 176.600 0.052 0.000 1.004 179 E CA 1.745 58.168 56.400 0.039 0.000 0.805 179 E CB -0.282 29.445 29.700 0.045 0.000 0.744 179 E HN 0.606 nan 8.360 nan 0.000 0.451 180 T N 0.906 115.520 114.554 0.100 0.000 2.708 180 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 180 T C 1.758 176.584 174.700 0.210 0.000 1.037 180 T CA 1.547 63.763 62.100 0.194 0.000 1.146 180 T CB -0.196 68.788 68.868 0.193 0.000 0.865 180 T HN 0.273 nan 8.240 nan 0.000 0.435 181 E N 0.617 120.896 120.200 0.132 0.000 2.150 181 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 181 E C 2.088 178.732 176.600 0.073 0.000 0.985 181 E CA 0.650 57.120 56.400 0.116 0.000 0.814 181 E CB -0.038 29.710 29.700 0.080 0.000 0.752 181 E HN 0.342 nan 8.360 nan 0.000 0.466 182 D N 0.324 120.742 120.400 0.030 0.000 2.117 182 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 182 D C 1.896 178.152 176.300 -0.073 0.000 0.987 182 D CA 0.898 54.888 54.000 -0.017 0.000 0.829 182 D CB 0.157 40.941 40.800 -0.027 0.000 0.961 182 D HN 0.072 nan 8.370 nan 0.000 0.460 183 M N -0.966 118.554 119.600 -0.134 0.000 2.067 183 M HA -0.124 4.356 4.480 -0.000 0.000 0.260 183 M C 1.389 177.398 176.300 -0.484 0.000 1.069 183 M CA 1.651 56.709 55.300 -0.404 0.000 1.117 183 M CB -0.705 31.544 32.600 -0.584 0.000 1.334 183 M HN 0.146 nan 8.290 nan 0.000 0.407 184 W N -0.805 120.498 121.300 0.005 0.000 3.058 184 W HA 0.450 5.110 4.660 -0.000 0.000 0.306 184 W C 1.205 177.727 176.519 0.006 0.000 1.188 184 W CA -0.142 57.207 57.345 0.005 0.000 1.651 184 W CB -0.511 28.953 29.460 0.006 0.000 1.051 184 W HN 0.190 nan 8.180 nan 0.000 0.592 185 G N 0.785 109.695 108.800 0.183 0.000 2.569 185 G HA2 0.097 4.057 3.960 -0.000 0.000 0.249 185 G HA3 0.097 4.057 3.960 -0.000 0.000 0.249 185 G C 0.321 175.267 174.900 0.076 0.000 1.216 185 G CA -0.277 44.894 45.100 0.117 0.000 0.845 185 G HN 0.124 nan 8.290 nan 0.000 0.568 186 E N 0.015 120.254 120.200 0.066 0.000 2.204 186 E HA 0.186 4.536 4.350 -0.000 0.000 0.195 186 E C 1.152 177.771 176.600 0.030 0.000 0.990 186 E CA 1.389 57.817 56.400 0.048 0.000 0.821 186 E CB 0.136 29.864 29.700 0.046 0.000 0.750 186 E HN 0.587 nan 8.360 nan 0.000 0.477 187 A N 0.432 123.270 122.820 0.029 0.000 2.520 187 A HA 0.529 4.849 4.320 -0.000 0.000 0.298 187 A C -1.723 175.865 177.584 0.007 0.000 1.051 187 A CA -0.765 51.283 52.037 0.018 0.000 0.690 187 A CB 1.625 20.644 19.000 0.032 0.000 1.281 187 A HN -0.023 nan 8.150 nan 0.000 0.402 188 D N 1.348 121.740 120.400 -0.013 0.000 2.686 188 D HA 0.485 5.125 4.640 -0.000 0.000 0.249 188 D C -0.904 175.363 176.300 -0.056 0.000 1.260 188 D CA -0.006 53.976 54.000 -0.030 0.000 0.910 188 D CB 1.042 41.820 40.800 -0.037 0.000 1.323 188 D HN 0.480 nan 8.370 nan 0.000 0.561 189 M N 5.758 125.312 119.600 -0.077 0.000 1.986 189 M HA 0.377 4.857 4.480 -0.000 0.000 0.247 189 M C -2.732 173.443 176.300 -0.209 0.000 0.851 189 M CA -1.829 53.380 55.300 -0.153 0.000 0.785 189 M CB 1.657 34.178 32.600 -0.132 0.000 1.554 189 M HN 0.088 nan 8.290 nan 0.000 0.361 190 P HA 0.170 nan 4.420 nan 0.000 0.264 190 P C -1.081 176.040 177.300 -0.298 0.000 1.193 190 P CA 0.483 63.469 63.100 -0.191 0.000 0.763 190 P CB 0.563 32.176 31.700 -0.144 0.000 0.810 191 I N 2.094 122.536 120.570 -0.212 0.000 2.534 191 I HA 0.569 4.738 4.170 -0.000 0.000 0.288 191 I C -0.298 175.801 176.117 -0.030 0.000 1.077 191 I CA -0.873 60.330 61.300 -0.162 0.000 1.051 191 I CB 2.296 40.234 38.000 -0.104 0.000 1.234 191 I HN 0.285 nan 8.210 nan 0.000 0.425 192 A N 7.635 130.468 122.820 0.022 0.000 2.386 192 A HA 0.972 5.292 4.320 -0.000 0.000 0.311 192 A C -0.779 176.833 177.584 0.047 0.000 1.068 192 A CA -0.598 51.450 52.037 0.018 0.000 0.743 192 A CB 1.882 20.880 19.000 -0.003 0.000 1.258 192 A HN 0.694 nan 8.150 nan 0.000 0.429 193 M N 1.626 121.231 119.600 0.010 0.000 2.550 193 M HA 0.430 4.910 4.480 -0.000 0.000 0.292 193 M C -0.971 175.290 176.300 -0.065 0.000 1.221 193 M CA -0.274 55.017 55.300 -0.015 0.000 0.873 193 M CB 2.342 34.916 32.600 -0.045 0.000 1.727 193 M HN 0.694 nan 8.290 nan 0.000 0.459 194 M N 2.717 122.272 119.600 -0.076 0.000 2.589 194 M HA 0.224 4.704 4.480 -0.000 0.000 0.340 194 M C -1.889 174.271 176.300 -0.233 0.000 1.308 194 M CA -1.573 53.651 55.300 -0.126 0.000 1.332 194 M CB 0.478 33.045 32.600 -0.056 0.000 1.219 194 M HN 0.217 nan 8.290 nan 0.000 0.467 195 P HA -0.076 nan 4.420 nan 0.000 0.217 195 P C 1.105 178.177 177.300 -0.381 0.000 1.150 195 P CA 1.219 64.020 63.100 -0.498 0.000 0.832 195 P CB 0.284 31.449 31.700 -0.892 0.000 0.787 196 S N -0.773 114.687 115.700 -0.400 0.000 2.402 196 S HA -0.027 4.443 4.470 -0.000 0.000 0.229 196 S C 1.582 176.135 174.600 -0.077 0.000 1.021 196 S CA 0.998 59.120 58.200 -0.131 0.000 0.974 196 S CB -0.836 62.372 63.200 0.014 0.000 0.800 196 S HN 0.139 nan 8.310 nan 0.000 0.484 197 L N 0.850 122.022 121.223 -0.086 0.000 2.592 197 L HA 0.239 4.579 4.340 -0.000 0.000 0.227 197 L C -0.066 176.773 176.870 -0.051 0.000 1.127 197 L CA -0.044 54.766 54.840 -0.049 0.000 0.884 197 L CB -0.637 41.403 42.059 -0.032 0.000 1.065 197 L HN 0.263 nan 8.230 nan 0.000 0.457 198 N N 0.881 119.534 118.700 -0.079 0.000 2.725 198 N HA -0.181 4.559 4.740 -0.000 0.000 0.251 198 N C -0.504 174.988 175.510 -0.030 0.000 1.031 198 N CA 0.184 53.194 53.050 -0.066 0.000 0.720 198 N CB -0.466 37.986 38.487 -0.058 0.000 0.930 198 N HN 0.303 nan 8.380 nan 0.000 0.543 199 Q N 0.530 120.313 119.800 -0.028 0.000 2.331 199 Q HA 0.405 4.745 4.340 -0.000 0.000 0.267 199 Q C -0.468 175.550 176.000 0.030 0.000 1.006 199 Q CA -0.588 55.217 55.803 0.004 0.000 0.818 199 Q CB 2.253 30.988 28.738 -0.005 0.000 1.276 199 Q HN 0.092 nan 8.270 nan 0.000 0.450 200 V N 2.482 122.440 119.914 0.072 0.000 2.461 200 V HA 0.195 4.315 4.120 -0.000 0.000 0.275 200 V C 0.983 177.130 176.094 0.090 0.000 1.047 200 V CA 0.183 62.558 62.300 0.124 0.000 0.955 200 V CB 1.262 33.211 31.823 0.209 0.000 0.988 200 V HN 0.840 nan 8.190 nan 0.000 0.471 201 T N 4.248 118.853 114.554 0.086 0.000 3.056 201 T HA 0.316 4.666 4.350 -0.000 0.000 0.241 201 T C 0.131 174.867 174.700 0.059 0.000 1.006 201 T CA 0.339 62.471 62.100 0.053 0.000 1.115 201 T CB 0.193 69.079 68.868 0.031 0.000 0.939 201 T HN 0.410 nan 8.240 nan 0.000 0.462 202 L N 0.902 122.173 121.223 0.079 0.000 2.408 202 L HA 0.713 5.053 4.340 -0.000 0.000 0.268 202 L C -2.113 174.845 176.870 0.146 0.000 0.986 202 L CA -1.070 53.814 54.840 0.072 0.000 0.820 202 L CB 2.308 44.372 42.059 0.008 0.000 1.303 202 L HN 0.167 nan 8.230 nan 0.000 0.411 203 F N 3.680 123.618 119.950 -0.019 0.000 2.689 203 F HA 0.482 5.009 4.527 -0.000 0.000 0.332 203 F C -1.189 174.591 175.800 -0.034 0.000 1.209 203 F CA -0.092 57.897 58.000 -0.019 0.000 1.028 203 F CB 1.646 40.632 39.000 -0.023 0.000 1.291 203 F HN 0.478 nan 8.300 nan 0.000 0.500 204 Q N 5.530 125.237 119.800 -0.156 0.000 2.345 204 Q HA 0.630 4.970 4.340 -0.000 0.000 0.275 204 Q C -2.009 173.908 176.000 -0.139 0.000 1.063 204 Q CA -1.189 54.580 55.803 -0.056 0.000 0.819 204 Q CB 3.551 32.247 28.738 -0.071 0.000 1.356 204 Q HN 0.641 nan 8.270 nan 0.000 0.418 205 L N 2.235 123.439 121.223 -0.030 0.000 2.409 205 L HA 0.564 4.904 4.340 -0.000 0.000 0.272 205 L C -1.780 175.073 176.870 -0.028 0.000 0.980 205 L CA -0.123 54.696 54.840 -0.036 0.000 0.826 205 L CB 1.803 43.875 42.059 0.021 0.000 1.268 205 L HN 0.752 nan 8.230 nan 0.000 0.407 206 N N 3.653 122.331 118.700 -0.037 0.000 2.354 206 N HA 0.935 5.675 4.740 -0.000 0.000 0.287 206 N C -0.133 175.363 175.510 -0.025 0.000 1.016 206 N CA -0.107 52.924 53.050 -0.033 0.000 0.871 206 N CB 2.196 40.657 38.487 -0.043 0.000 1.299 206 N HN 1.025 nan 8.380 nan 0.000 0.482 207 G N 0.184 108.973 108.800 -0.018 0.000 2.297 207 G HA2 0.134 4.093 3.960 -0.000 0.000 0.209 207 G HA3 0.134 4.093 3.960 -0.000 0.000 0.209 207 G C -1.508 173.391 174.900 -0.002 0.000 1.267 207 G CA -0.617 44.478 45.100 -0.008 0.000 1.127 207 G HN 0.754 nan 8.290 nan 0.000 0.498 208 S N -0.394 115.312 115.700 0.011 0.000 2.547 208 S HA 0.847 5.316 4.470 -0.000 0.000 0.281 208 S C -0.458 174.160 174.600 0.030 0.000 1.118 208 S CA -0.346 57.862 58.200 0.013 0.000 0.947 208 S CB 1.052 64.260 63.200 0.013 0.000 1.053 208 S HN 0.692 nan 8.310 nan 0.000 0.482 209 M N 2.575 122.194 119.600 0.032 0.000 2.413 209 M HA 0.272 4.752 4.480 -0.000 0.000 0.287 209 M C -0.443 175.891 176.300 0.057 0.000 1.186 209 M CA -0.616 54.722 55.300 0.063 0.000 0.927 209 M CB 2.504 35.172 32.600 0.113 0.000 1.715 209 M HN 0.733 nan 8.290 nan 0.000 0.478 210 T N -0.788 113.808 114.554 0.071 0.000 2.913 210 T HA 0.321 4.671 4.350 -0.000 0.000 0.297 210 T C -2.172 172.599 174.700 0.119 0.000 1.029 210 T CA -1.297 60.844 62.100 0.068 0.000 1.104 210 T CB 0.702 69.606 68.868 0.060 0.000 0.964 210 T HN 0.359 nan 8.240 nan 0.000 0.532 211 P HA -0.138 nan 4.420 nan 0.000 0.218 211 P C 0.919 178.377 177.300 0.263 0.000 1.150 211 P CA 1.175 64.385 63.100 0.184 0.000 0.841 211 P CB 0.048 31.811 31.700 0.105 0.000 0.784 212 D N -0.508 119.986 120.400 0.157 0.000 2.077 212 D HA -0.146 4.494 4.640 -0.000 0.000 0.196 212 D C 1.915 178.287 176.300 0.120 0.000 0.986 212 D CA 1.153 55.225 54.000 0.120 0.000 0.829 212 D CB -0.801 40.045 40.800 0.078 0.000 0.983 212 D HN 0.302 nan 8.370 nan 0.000 0.453 213 E N -0.066 120.207 120.200 0.122 0.000 2.097 213 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 213 E C 1.972 178.662 176.600 0.150 0.000 1.000 213 E CA 0.713 57.180 56.400 0.113 0.000 0.804 213 E CB -0.314 29.448 29.700 0.103 0.000 0.740 213 E HN 0.269 nan 8.360 nan 0.000 0.454 214 F N 1.803 121.787 119.950 0.058 0.000 2.065 214 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 214 F C 2.219 178.097 175.800 0.130 0.000 1.112 214 F CA 1.702 59.744 58.000 0.070 0.000 1.212 214 F CB -0.146 38.879 39.000 0.040 0.000 0.975 214 F HN -0.236 nan 8.300 nan 0.000 0.476 215 R N -0.205 120.160 120.500 -0.225 0.000 2.115 215 R HA -0.122 4.218 4.340 -0.000 0.000 0.230 215 R C 2.335 178.596 176.300 -0.064 0.000 1.111 215 R CA 1.594 57.544 56.100 -0.250 0.000 0.976 215 R CB -0.273 30.003 30.300 -0.041 0.000 0.870 215 R HN 0.494 nan 8.270 nan 0.000 0.445 216 Q N -0.426 119.367 119.800 -0.012 0.000 2.016 216 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 216 Q C 2.190 178.199 176.000 0.014 0.000 0.978 216 Q CA 1.598 57.405 55.803 0.006 0.000 0.833 216 Q CB -0.125 28.627 28.738 0.023 0.000 0.895 216 Q HN 0.335 nan 8.270 nan 0.000 0.427 217 A N 0.633 123.472 122.820 0.031 0.000 1.940 217 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 217 A C 1.886 179.523 177.584 0.089 0.000 1.176 217 A CA 1.249 53.316 52.037 0.050 0.000 0.631 217 A CB -0.809 18.228 19.000 0.062 0.000 0.814 217 A HN 0.430 nan 8.150 nan 0.000 0.446 218 F N 1.516 121.372 119.950 -0.156 0.000 2.095 218 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 218 F C 1.810 177.553 175.800 -0.096 0.000 1.104 218 F CA 1.854 59.761 58.000 -0.154 0.000 1.232 218 F CB -0.647 38.147 39.000 -0.344 0.000 0.987 218 F HN 0.281 nan 8.300 nan 0.000 0.475 219 D N 0.120 120.456 120.400 -0.107 0.000 2.123 219 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 219 D C 2.326 178.557 176.300 -0.114 0.000 0.992 219 D CA 1.312 55.204 54.000 -0.181 0.000 0.833 219 D CB -0.633 40.102 40.800 -0.107 0.000 0.954 219 D HN 0.327 nan 8.370 nan 0.000 0.455 220 L N 0.839 122.034 121.223 -0.047 0.000 2.056 220 L HA -0.004 4.336 4.340 -0.000 0.000 0.207 220 L C 2.159 179.017 176.870 -0.020 0.000 1.078 220 L CA 1.633 56.460 54.840 -0.023 0.000 0.749 220 L CB -0.752 41.308 42.059 0.002 0.000 0.901 220 L HN -0.036 nan 8.230 nan 0.000 0.433 221 A N -0.864 121.955 122.820 -0.002 0.000 1.917 221 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 221 A C 2.257 179.827 177.584 -0.024 0.000 1.182 221 A CA 2.294 54.337 52.037 0.010 0.000 0.633 221 A CB -1.244 17.799 19.000 0.072 0.000 0.819 221 A HN 0.328 nan 8.150 nan 0.000 0.448 222 V N -0.037 119.826 119.914 -0.084 0.000 2.255 222 V HA -0.327 3.792 4.120 -0.000 0.000 0.247 222 V C 2.463 178.515 176.094 -0.070 0.000 1.051 222 V CA 2.520 64.753 62.300 -0.113 0.000 1.018 222 V CB -0.784 30.914 31.823 -0.207 0.000 0.641 222 V HN 0.572 nan 8.190 nan 0.000 0.445 223 K N 0.140 120.504 120.400 -0.061 0.000 2.074 223 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 223 K C 2.221 178.812 176.600 -0.016 0.000 1.048 223 K CA 1.597 57.864 56.287 -0.034 0.000 0.926 223 K CB -0.740 31.744 32.500 -0.026 0.000 0.713 223 K HN 0.584 nan 8.250 nan 0.000 0.444 224 G N 1.393 110.188 108.800 -0.009 0.000 2.453 224 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.215 224 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.215 224 G C 1.498 176.397 174.900 -0.002 0.000 1.201 224 G CA 0.877 45.978 45.100 0.002 0.000 0.784 224 G HN 0.158 nan 8.290 nan 0.000 0.545 225 I N 1.312 121.880 120.570 -0.003 0.000 2.185 225 I HA -0.265 3.905 4.170 -0.000 0.000 0.246 225 I C 2.552 178.689 176.117 0.032 0.000 1.088 225 I CA 1.108 62.412 61.300 0.006 0.000 1.347 225 I CB -0.207 37.782 38.000 -0.018 0.000 1.041 225 I HN 0.111 nan 8.210 nan 0.000 0.415 226 N N 0.888 119.597 118.700 0.015 0.000 2.084 226 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 226 N C 1.897 177.443 175.510 0.060 0.000 1.030 226 N CA 1.486 54.569 53.050 0.056 0.000 0.849 226 N CB -0.373 38.125 38.487 0.019 0.000 1.012 226 N HN 0.368 nan 8.380 nan 0.000 0.423 227 I N 1.081 121.645 120.570 -0.009 0.000 2.226 227 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 227 I C 2.017 178.049 176.117 -0.142 0.000 1.100 227 I CA 0.939 62.185 61.300 -0.091 0.000 1.374 227 I CB -0.252 37.673 38.000 -0.125 0.000 1.057 227 I HN 0.030 nan 8.210 nan 0.000 0.413 228 I N -0.400 120.127 120.570 -0.072 0.000 2.226 228 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 228 I C 2.619 178.770 176.117 0.057 0.000 1.100 228 I CA 1.454 62.741 61.300 -0.022 0.000 1.374 228 I CB -0.532 37.512 38.000 0.074 0.000 1.057 228 I HN 0.204 nan 8.210 nan 0.000 0.413 229 Y N 2.296 122.575 120.300 -0.035 0.000 2.256 229 Y HA -0.251 4.299 4.550 -0.000 0.000 0.288 229 Y C 2.342 178.223 175.900 -0.033 0.000 1.155 229 Y CA 1.485 59.575 58.100 -0.016 0.000 1.203 229 Y CB -0.473 37.978 38.460 -0.016 0.000 0.980 229 Y HN 0.213 nan 8.280 nan 0.000 0.530 230 N N 0.168 118.800 118.700 -0.113 0.000 2.244 230 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 230 N C 1.851 177.246 175.510 -0.192 0.000 1.016 230 N CA 1.524 54.459 53.050 -0.192 0.000 0.866 230 N CB -0.328 38.092 38.487 -0.111 0.000 0.980 230 N HN 0.416 nan 8.380 nan 0.000 0.430 231 L N 1.194 122.310 121.223 -0.177 0.000 2.156 231 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 231 L C 2.128 178.905 176.870 -0.154 0.000 1.095 231 L CA 0.886 55.618 54.840 -0.179 0.000 0.770 231 L CB -0.309 41.611 42.059 -0.230 0.000 0.914 231 L HN 0.109 nan 8.230 nan 0.000 0.439 232 E N 0.058 120.185 120.200 -0.121 0.000 2.051 232 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 232 E C 2.364 178.882 176.600 -0.136 0.000 0.991 232 E CA 0.758 57.111 56.400 -0.078 0.000 0.799 232 E CB -0.042 29.669 29.700 0.018 0.000 0.748 232 E HN 0.328 nan 8.360 nan 0.000 0.449 233 R N 0.724 121.074 120.500 -0.250 0.000 2.103 233 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 233 R C 2.313 178.531 176.300 -0.138 0.000 1.142 233 R CA 1.477 57.440 56.100 -0.229 0.000 0.960 233 R CB -0.230 29.881 30.300 -0.316 0.000 0.858 233 R HN 0.099 nan 8.270 nan 0.000 0.439 234 E N 0.536 120.657 120.200 -0.132 0.000 2.072 234 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 234 E C 1.684 178.238 176.600 -0.077 0.000 0.985 234 E CA 1.583 57.926 56.400 -0.095 0.000 0.801 234 E CB -0.195 29.446 29.700 -0.099 0.000 0.750 234 E HN 0.304 nan 8.360 nan 0.000 0.452 235 A N 0.060 122.826 122.820 -0.090 0.000 2.019 235 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 235 A C 2.098 179.663 177.584 -0.032 0.000 1.164 235 A CA 1.178 53.174 52.037 -0.068 0.000 0.644 235 A CB -0.539 18.406 19.000 -0.092 0.000 0.805 235 A HN 0.337 nan 8.150 nan 0.000 0.449 236 L N -0.561 120.639 121.223 -0.039 0.000 2.027 236 L HA -0.071 4.269 4.340 -0.000 0.000 0.206 236 L C 2.344 179.204 176.870 -0.016 0.000 1.074 236 L CA 2.060 56.886 54.840 -0.023 0.000 0.745 236 L CB -0.470 41.569 42.059 -0.032 0.000 0.898 236 L HN 0.299 nan 8.230 nan 0.000 0.433 237 K N -1.005 119.379 120.400 -0.025 0.000 1.984 237 K HA -0.069 4.250 4.320 -0.000 0.000 0.209 237 K C 1.893 178.490 176.600 -0.004 0.000 1.046 237 K CA 1.672 57.949 56.287 -0.016 0.000 0.934 237 K CB -0.242 32.243 32.500 -0.024 0.000 0.717 237 K HN 0.397 nan 8.250 nan 0.000 0.438 238 S N -0.305 115.394 115.700 -0.001 0.000 2.556 238 S HA 0.189 4.659 4.470 -0.000 0.000 0.216 238 S C 0.526 175.156 174.600 0.050 0.000 0.970 238 S CA 0.020 58.233 58.200 0.021 0.000 0.912 238 S CB 0.357 63.570 63.200 0.021 0.000 0.790 238 S HN 0.168 nan 8.310 nan 0.000 0.504 239 K N -1.038 119.387 120.400 0.040 0.000 3.548 239 K HA -0.212 4.108 4.320 -0.000 0.000 0.310 239 K C -0.710 175.978 176.600 0.147 0.000 1.282 239 K CA 1.692 58.017 56.287 0.064 0.000 1.008 239 K CB -1.742 30.787 32.500 0.048 0.000 1.265 239 K HN 0.727 nan 8.250 nan 0.000 0.430 240 Y N -1.153 119.125 120.300 -0.037 0.000 2.399 240 Y HA 0.533 5.082 4.550 -0.000 0.000 0.327 240 Y C -1.498 174.375 175.900 -0.045 0.000 1.111 240 Y CA -1.112 56.964 58.100 -0.041 0.000 1.047 240 Y CB 1.725 40.168 38.460 -0.029 0.000 1.259 240 Y HN -0.231 nan 8.280 nan 0.000 0.434 241 V N 5.849 125.391 119.914 -0.620 0.000 2.808 241 V HA 0.511 4.631 4.120 -0.000 0.000 0.308 241 V C -1.124 174.628 176.094 -0.570 0.000 1.099 241 V CA -0.838 61.174 62.300 -0.481 0.000 0.920 241 V CB 2.225 33.885 31.823 -0.271 0.000 1.014 241 V HN 0.766 nan 8.190 nan 0.000 0.425 242 E N 3.275 123.249 120.200 -0.376 0.000 2.293 242 E HA 0.578 4.928 4.350 -0.000 0.000 0.270 242 E C -1.863 174.733 176.600 -0.005 0.000 0.879 242 E CA -0.639 55.633 56.400 -0.213 0.000 0.756 242 E CB 3.166 32.738 29.700 -0.214 0.000 1.208 242 E HN 0.522 nan 8.360 nan 0.000 0.428 243 F N 1.723 121.593 119.950 -0.134 0.000 2.671 243 F HA 0.415 4.942 4.527 -0.000 0.000 0.332 243 F C -0.421 175.348 175.800 -0.051 0.000 1.189 243 F CA -0.564 57.386 58.000 -0.084 0.000 0.988 243 F CB 0.538 39.490 39.000 -0.080 0.000 1.258 243 F HN 0.391 nan 8.300 nan 0.000 0.471 244 K N 4.628 124.705 120.400 -0.539 0.000 2.350 244 K HA 0.263 4.582 4.320 -0.000 0.000 0.279 244 K C 0.161 176.226 176.600 -0.892 0.000 1.027 244 K CA -0.259 55.727 56.287 -0.503 0.000 0.969 244 K CB -0.036 32.278 32.500 -0.311 0.000 0.954 244 K HN 0.812 nan 8.250 nan 0.000 0.474 245 E N 1.269 121.181 120.200 -0.480 0.000 2.508 245 E HA 0.085 4.434 4.350 -0.000 0.000 0.266 245 E C 0.213 176.630 176.600 -0.304 0.000 1.010 245 E CA 0.935 57.145 56.400 -0.317 0.000 0.955 245 E CB 0.221 29.863 29.700 -0.096 0.000 0.946 245 E HN 0.790 nan 8.360 nan 0.000 0.454 246 E N 0.039 120.187 120.200 -0.086 0.000 2.435 246 E HA 0.442 4.792 4.350 -0.000 0.000 0.277 246 E C -0.755 175.914 176.600 0.114 0.000 1.106 246 E CA -1.130 55.277 56.400 0.011 0.000 0.868 246 E CB 0.417 30.109 29.700 -0.013 0.000 1.454 246 E HN 0.424 nan 8.360 nan 0.000 0.452 247 G N 0.612 109.459 108.800 0.079 0.000 2.444 247 G HA2 0.419 4.379 3.960 -0.000 0.000 0.268 247 G HA3 0.419 4.379 3.960 -0.000 0.000 0.268 247 G C 0.223 175.174 174.900 0.086 0.000 1.203 247 G CA -0.476 44.668 45.100 0.073 0.000 0.835 247 G HN 0.285 nan 8.290 nan 0.000 0.543 248 V N 0.000 119.955 119.914 0.068 0.000 2.409 248 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 248 V CA 0.000 62.330 62.300 0.050 0.000 1.235 248 V CB 0.000 31.842 31.823 0.032 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556