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_B DATA FIRST_RESID 8 DATA SEQUENCE ERPKLILDDG KRTDGRKPDE LRSIKIELGV LKNADGSAIF EMGNTKAIAA DATA SEQUENCE VYGPKEMHPR HLSLPDRAVL RVRYHMTPFS TDERKNPAPS RREIELSKVI DATA SEQUENCE REALESAVLV ELFPRTAIDV FTEILQADAG SRLVSLMAAS LALADAGIPM DATA SEQUENCE RDLIAGVAVG KADGVIILDL 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 0.000 176.395 176.600 -0.342 0.000 1.382 8 E CA 0.000 56.333 56.400 -0.112 0.000 0.976 8 E CB 0.000 29.656 29.700 -0.074 0.000 0.812 9 R N 3.666 123.895 120.500 -0.452 0.000 2.594 9 R HA 0.472 4.814 4.340 0.002 0.000 0.272 9 R C -1.929 173.988 176.300 -0.638 0.000 1.074 9 R CA -1.451 54.134 56.100 -0.858 0.000 1.105 9 R CB -0.048 29.966 30.300 -0.477 0.000 1.008 9 R HN 0.276 nan 8.270 nan 0.000 0.472 10 P HA 0.154 nan 4.420 nan 0.000 0.282 10 P C -1.049 176.090 177.300 -0.268 0.000 1.249 10 P CA -0.738 62.110 63.100 -0.419 0.000 0.806 10 P CB 0.744 32.208 31.700 -0.394 0.000 0.984 11 K N 1.842 122.148 120.400 -0.156 0.000 2.412 11 K HA 0.137 4.458 4.320 0.002 0.000 0.281 11 K C 0.692 177.256 176.600 -0.059 0.000 1.027 11 K CA 0.028 56.261 56.287 -0.090 0.000 0.989 11 K CB 0.036 32.499 32.500 -0.062 0.000 0.935 11 K HN 0.415 nan 8.250 nan 0.000 0.475 12 L N 3.987 125.194 121.223 -0.026 0.000 2.316 12 L HA 0.151 4.492 4.340 0.002 0.000 0.207 12 L C 0.191 177.068 176.870 0.012 0.000 1.070 12 L CA 0.149 54.993 54.840 0.008 0.000 0.820 12 L CB 0.225 42.310 42.059 0.043 0.000 0.992 12 L HN 0.553 nan 8.230 nan 0.000 0.466 13 I N 0.641 121.215 120.570 0.007 0.000 2.330 13 I HA 0.213 4.384 4.170 0.002 0.000 0.289 13 I C -0.060 176.057 176.117 -0.001 0.000 1.001 13 I CA -0.040 61.264 61.300 0.007 0.000 1.193 13 I CB 1.226 39.233 38.000 0.012 0.000 1.345 13 I HN -0.067 nan 8.210 nan 0.000 0.461 14 L N 4.991 126.212 121.223 -0.002 0.000 2.472 14 L HA 0.185 4.526 4.340 0.002 0.000 0.260 14 L C 0.996 177.864 176.870 -0.004 0.000 1.209 14 L CA -0.520 54.316 54.840 -0.007 0.000 0.817 14 L CB 0.424 42.480 42.059 -0.006 0.000 1.106 14 L HN 0.624 nan 8.230 nan 0.000 0.479 15 D N 0.012 120.409 120.400 -0.006 0.000 2.358 15 D HA -0.119 4.522 4.640 0.002 0.000 0.241 15 D C 0.550 176.849 176.300 -0.002 0.000 1.094 15 D CA 0.239 54.237 54.000 -0.004 0.000 0.907 15 D CB -0.335 40.462 40.800 -0.005 0.000 0.893 15 D HN 0.587 nan 8.370 nan 0.000 0.528 16 D N -0.853 119.547 120.400 -0.001 0.000 2.402 16 D HA 0.148 4.789 4.640 0.002 0.000 0.216 16 D C 1.472 177.774 176.300 0.003 0.000 1.128 16 D CA 0.020 54.020 54.000 0.001 0.000 0.833 16 D CB -0.086 40.714 40.800 -0.000 0.000 0.971 16 D HN 0.188 nan 8.370 nan 0.000 0.503 17 G N 0.603 109.405 108.800 0.004 0.000 2.143 17 G HA2 -0.292 3.670 3.960 0.002 0.000 0.249 17 G HA3 -0.292 3.670 3.960 0.002 0.000 0.249 17 G C 0.084 174.989 174.900 0.009 0.000 0.981 17 G CA 0.261 45.366 45.100 0.007 0.000 0.665 17 G HN 0.461 nan 8.290 nan 0.000 0.528 18 K N 0.075 120.480 120.400 0.008 0.000 2.208 18 K HA 0.608 4.930 4.320 0.002 0.000 0.247 18 K C 0.919 177.525 176.600 0.011 0.000 0.953 18 K CA -0.967 55.326 56.287 0.010 0.000 0.837 18 K CB 1.394 33.898 32.500 0.007 0.000 1.131 18 K HN 0.194 nan 8.250 nan 0.000 0.431 19 R N -0.153 120.357 120.500 0.016 0.000 2.574 19 R HA 0.067 4.408 4.340 0.002 0.000 0.266 19 R C 1.505 177.815 176.300 0.017 0.000 1.157 19 R CA 0.042 56.154 56.100 0.020 0.000 1.187 19 R CB 0.178 30.494 30.300 0.028 0.000 1.179 19 R HN 0.797 nan 8.270 nan 0.000 0.600 20 T N -1.947 112.620 114.554 0.022 0.000 2.881 20 T HA -0.141 4.210 4.350 0.002 0.000 0.270 20 T C 1.024 175.736 174.700 0.020 0.000 1.068 20 T CA 1.516 63.628 62.100 0.019 0.000 1.131 20 T CB -0.276 68.607 68.868 0.026 0.000 0.871 20 T HN 0.700 nan 8.240 nan 0.000 0.479 21 D N 0.457 120.872 120.400 0.025 0.000 2.349 21 D HA 0.297 4.938 4.640 0.002 0.000 0.214 21 D C 1.582 177.892 176.300 0.016 0.000 1.063 21 D CA 0.397 54.410 54.000 0.023 0.000 0.847 21 D CB -0.540 40.277 40.800 0.029 0.000 0.933 21 D HN 0.580 nan 8.370 nan 0.000 0.513 22 G N 0.198 109.006 108.800 0.014 0.000 2.175 22 G HA2 -0.294 3.667 3.960 0.002 0.000 0.244 22 G HA3 -0.294 3.667 3.960 0.002 0.000 0.244 22 G C 0.322 175.228 174.900 0.011 0.000 0.982 22 G CA -0.229 44.876 45.100 0.009 0.000 0.641 22 G HN 0.416 nan 8.290 nan 0.000 0.527 23 R N 0.632 121.142 120.500 0.016 0.000 2.582 23 R HA 0.464 4.805 4.340 0.002 0.000 0.271 23 R C 0.615 176.926 176.300 0.020 0.000 1.078 23 R CA -0.148 55.964 56.100 0.019 0.000 1.127 23 R CB 0.584 30.900 30.300 0.028 0.000 1.038 23 R HN 0.218 nan 8.270 nan 0.000 0.500 24 K N 2.279 122.691 120.400 0.020 0.000 2.168 24 K HA 0.092 4.413 4.320 0.002 0.000 0.258 24 K C -1.629 174.986 176.600 0.026 0.000 1.010 24 K CA -1.576 54.723 56.287 0.020 0.000 0.929 24 K CB 0.617 33.129 32.500 0.019 0.000 0.998 24 K HN 0.265 nan 8.250 nan 0.000 0.479 25 P HA -0.200 nan 4.420 nan 0.000 0.218 25 P C 0.090 177.408 177.300 0.030 0.000 1.146 25 P CA 1.398 64.515 63.100 0.027 0.000 0.813 25 P CB 0.103 31.817 31.700 0.024 0.000 0.778 26 D N -1.420 118.998 120.400 0.030 0.000 2.491 26 D HA 0.033 4.674 4.640 0.002 0.000 0.228 26 D C -0.147 176.181 176.300 0.046 0.000 1.183 26 D CA -0.053 53.968 54.000 0.034 0.000 0.827 26 D CB -0.324 40.493 40.800 0.029 0.000 0.989 26 D HN 0.169 nan 8.370 nan 0.000 0.494 27 E N 0.569 120.798 120.200 0.048 0.000 2.171 27 E HA 0.393 4.744 4.350 0.002 0.000 0.271 27 E C -0.152 176.495 176.600 0.078 0.000 0.916 27 E CA -0.822 55.616 56.400 0.062 0.000 0.774 27 E CB 2.474 32.202 29.700 0.045 0.000 1.128 27 E HN 0.154 nan 8.360 nan 0.000 0.403 28 L N 2.860 124.152 121.223 0.116 0.000 2.436 28 L HA 0.300 4.641 4.340 0.002 0.000 0.265 28 L C 1.004 177.954 176.870 0.134 0.000 1.168 28 L CA -0.278 54.645 54.840 0.138 0.000 0.815 28 L CB 0.387 42.566 42.059 0.200 0.000 1.109 28 L HN 0.373 nan 8.230 nan 0.000 0.462 29 R N 0.538 121.111 120.500 0.122 0.000 2.801 29 R HA 0.142 4.483 4.340 0.002 0.000 0.273 29 R C 0.260 176.646 176.300 0.143 0.000 1.080 29 R CA -0.372 55.791 56.100 0.106 0.000 1.197 29 R CB 0.491 30.848 30.300 0.096 0.000 1.109 29 R HN 0.780 nan 8.270 nan 0.000 0.535 30 S N 0.480 116.237 115.700 0.095 0.000 2.572 30 S HA 0.212 4.683 4.470 0.002 0.000 0.279 30 S C 0.209 174.896 174.600 0.144 0.000 1.341 30 S CA -0.390 57.870 58.200 0.100 0.000 1.043 30 S CB 0.350 63.563 63.200 0.022 0.000 0.887 30 S HN 0.374 nan 8.310 nan 0.000 0.516 31 I N 1.467 122.147 120.570 0.182 0.000 2.509 31 I HA 0.537 4.709 4.170 0.002 0.000 0.293 31 I C -0.136 175.926 176.117 -0.092 0.000 1.020 31 I CA -0.548 60.782 61.300 0.050 0.000 1.088 31 I CB 2.148 40.172 38.000 0.040 0.000 1.267 31 I HN 0.711 nan 8.210 nan 0.000 0.430 32 K N 6.854 127.105 120.400 -0.248 0.000 2.482 32 K HA 0.720 5.041 4.320 0.002 0.000 0.251 32 K C -1.821 174.482 176.600 -0.494 0.000 0.936 32 K CA -0.451 55.642 56.287 -0.323 0.000 0.791 32 K CB 1.790 34.179 32.500 -0.185 0.000 1.213 32 K HN 0.541 nan 8.250 nan 0.000 0.428 33 I N 3.630 123.884 120.570 -0.527 0.000 2.533 33 I HA 0.321 4.493 4.170 0.002 0.000 0.290 33 I C -0.884 175.056 176.117 -0.294 0.000 1.056 33 I CA -0.645 60.381 61.300 -0.456 0.000 1.057 33 I CB 2.173 39.886 38.000 -0.479 0.000 1.240 33 I HN 0.679 nan 8.210 nan 0.000 0.423 34 E N 6.251 126.390 120.200 -0.103 0.000 2.356 34 E HA 0.733 5.084 4.350 0.002 0.000 0.275 34 E C -1.981 174.648 176.600 0.049 0.000 0.904 34 E CA -0.896 55.525 56.400 0.034 0.000 0.757 34 E CB 2.600 32.441 29.700 0.235 0.000 1.232 34 E HN 0.285 nan 8.360 nan 0.000 0.442 35 L N 1.213 122.469 121.223 0.056 0.000 2.322 35 L HA 0.626 4.968 4.340 0.002 0.000 0.269 35 L C 0.949 177.842 176.870 0.037 0.000 1.012 35 L CA 0.543 55.407 54.840 0.041 0.000 0.815 35 L CB 1.749 43.825 42.059 0.029 0.000 1.295 35 L HN 0.959 nan 8.230 nan 0.000 0.438 36 G N 1.168 109.981 108.800 0.021 0.000 2.273 36 G HA2 -0.216 3.745 3.960 0.002 0.000 0.280 36 G HA3 -0.216 3.745 3.960 0.002 0.000 0.280 36 G C 0.584 175.492 174.900 0.014 0.000 1.047 36 G CA 0.469 45.574 45.100 0.009 0.000 0.869 36 G HN 0.537 nan 8.290 nan 0.000 0.502 37 V N -0.657 119.270 119.914 0.022 0.000 3.235 37 V HA 0.366 4.488 4.120 0.002 0.000 0.259 37 V C 1.280 177.385 176.094 0.020 0.000 1.133 37 V CA 1.152 63.468 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 0.418 nan 8.190 nan 0.000 0.469 38 L N 0.261 121.489 121.223 0.008 0.000 2.313 38 L HA 0.430 4.772 4.340 0.002 0.000 0.283 38 L C 0.924 177.792 176.870 -0.004 0.000 1.013 38 L CA -0.587 54.256 54.840 0.006 0.000 0.816 38 L CB 1.596 43.656 42.059 0.001 0.000 1.236 38 L HN -0.085 nan 8.230 nan 0.000 0.419 39 K N 1.061 121.465 120.400 0.007 0.000 2.062 39 K HA 0.013 4.334 4.320 0.002 0.000 0.205 39 K C 1.216 177.823 176.600 0.011 0.000 1.051 39 K CA 1.221 57.511 56.287 0.006 0.000 0.941 39 K CB 0.064 32.570 32.500 0.010 0.000 0.719 39 K HN 0.438 nan 8.250 nan 0.000 0.440 40 N N 0.340 119.058 118.700 0.031 0.000 2.313 40 N HA 0.102 4.844 4.740 0.002 0.000 0.207 40 N C -0.477 175.095 175.510 0.104 0.000 1.141 40 N CA 0.148 53.237 53.050 0.066 0.000 0.830 40 N CB 0.643 39.177 38.487 0.079 0.000 1.008 40 N HN 0.063 nan 8.380 nan 0.000 0.481 41 A N -0.034 122.770 122.820 -0.027 0.000 2.322 41 A HA 0.391 4.713 4.320 0.002 0.000 0.327 41 A C 0.518 177.971 177.584 -0.218 0.000 1.134 41 A CA -0.602 51.262 52.037 -0.289 0.000 0.831 41 A CB 1.398 20.089 19.000 -0.514 0.000 1.288 41 A HN -0.069 nan 8.150 nan 0.000 0.472 42 D N 0.167 120.394 120.400 -0.288 0.000 2.234 42 D HA 0.175 4.817 4.640 0.002 0.000 0.205 42 D C 0.774 176.997 176.300 -0.129 0.000 0.962 42 D CA 1.769 55.682 54.000 -0.146 0.000 0.855 42 D CB 0.399 41.133 40.800 -0.110 0.000 0.951 42 D HN 0.711 nan 8.370 nan 0.000 0.500 43 G N -0.530 108.166 108.800 -0.173 0.000 2.742 43 G HA2 0.495 4.456 3.960 0.002 0.000 0.296 43 G HA3 0.495 4.456 3.960 0.002 0.000 0.296 43 G C -1.287 173.547 174.900 -0.110 0.000 1.436 43 G CA -0.432 44.605 45.100 -0.105 0.000 0.928 43 G HN 0.042 nan 8.290 nan 0.000 0.520 44 S N -1.012 114.658 115.700 -0.051 0.000 2.547 44 S HA 0.933 5.404 4.470 0.002 0.000 0.270 44 S C -0.627 173.986 174.600 0.021 0.000 1.150 44 S CA -0.316 57.871 58.200 -0.021 0.000 0.850 44 S CB 1.805 64.989 63.200 -0.026 0.000 1.118 44 S HN 2.337 nan 8.310 nan 0.000 0.461 45 A N 1.356 124.207 122.820 0.050 0.000 2.549 45 A HA 0.815 5.137 4.320 0.002 0.000 0.297 45 A C -1.366 176.279 177.584 0.101 0.000 1.061 45 A CA -0.795 51.288 52.037 0.077 0.000 0.690 45 A CB 1.036 20.096 19.000 0.101 0.000 1.287 45 A HN 0.862 nan 8.150 nan 0.000 0.402 46 I N 1.266 121.894 120.570 0.098 0.000 2.404 46 I HA 0.476 4.647 4.170 0.002 0.000 0.293 46 I C -1.047 175.149 176.117 0.131 0.000 0.992 46 I CA -0.323 61.047 61.300 0.116 0.000 1.149 46 I CB 1.596 39.649 38.000 0.089 0.000 1.315 46 I HN 0.661 nan 8.210 nan 0.000 0.446 47 F N 5.245 125.215 119.950 0.034 0.000 2.529 47 F HA 0.465 4.994 4.527 0.002 0.000 0.320 47 F C -0.451 175.368 175.800 0.031 0.000 1.118 47 F CA -0.351 57.663 58.000 0.023 0.000 0.915 47 F CB 1.519 40.534 39.000 0.026 0.000 1.161 47 F HN 0.408 nan 8.300 nan 0.000 0.445 48 E N 6.836 127.134 120.200 0.163 0.000 2.218 48 E HA 0.371 4.722 4.350 0.002 0.000 0.263 48 E C -1.005 175.736 176.600 0.235 0.000 0.879 48 E CA -0.763 55.750 56.400 0.188 0.000 0.762 48 E CB 2.334 32.067 29.700 0.055 0.000 1.166 48 E HN 0.517 nan 8.360 nan 0.000 0.415 49 M N 2.618 122.389 119.600 0.285 0.000 2.078 49 M HA 0.279 4.760 4.480 0.002 0.000 0.320 49 M C 0.751 177.136 176.300 0.142 0.000 0.969 49 M CA -0.111 55.327 55.300 0.231 0.000 0.929 49 M CB 1.312 34.058 32.600 0.244 0.000 1.504 49 M HN 0.891 nan 8.290 nan 0.000 0.419 50 G N 4.007 112.874 108.800 0.112 0.000 2.690 50 G HA2 -0.356 3.605 3.960 0.002 0.000 0.334 50 G HA3 -0.356 3.605 3.960 0.002 0.000 0.334 50 G C 0.593 175.539 174.900 0.077 0.000 1.250 50 G CA 0.719 45.867 45.100 0.081 0.000 0.994 50 G HN 0.711 nan 8.290 nan 0.000 0.549 51 N N 1.290 120.033 118.700 0.072 0.000 2.280 51 N HA 0.154 4.895 4.740 0.002 0.000 0.192 51 N C 0.414 175.970 175.510 0.077 0.000 1.109 51 N CA 0.870 53.961 53.050 0.068 0.000 0.855 51 N CB 0.350 38.871 38.487 0.057 0.000 0.974 51 N HN 0.474 nan 8.380 nan 0.000 0.482 52 T N 1.788 116.395 114.554 0.089 0.000 2.749 52 T HA 0.299 4.651 4.350 0.002 0.000 0.295 52 T C 0.126 174.899 174.700 0.122 0.000 0.936 52 T CA -0.057 62.099 62.100 0.093 0.000 1.060 52 T CB 0.768 69.688 68.868 0.087 0.000 0.904 52 T HN -0.017 nan 8.240 nan 0.000 0.500 53 K N 1.961 122.428 120.400 0.111 0.000 2.471 53 K HA 0.729 5.050 4.320 0.002 0.000 0.252 53 K C -0.998 175.673 176.600 0.117 0.000 0.938 53 K CA -0.828 55.536 56.287 0.129 0.000 0.796 53 K CB 2.400 34.966 32.500 0.110 0.000 1.161 53 K HN 0.593 nan 8.250 nan 0.000 0.425 54 A N 3.319 126.225 122.820 0.143 0.000 2.401 54 A HA 0.728 5.049 4.320 0.002 0.000 0.310 54 A C -1.306 176.358 177.584 0.133 0.000 1.075 54 A CA -0.806 51.302 52.037 0.119 0.000 0.746 54 A CB 1.039 20.106 19.000 0.112 0.000 1.277 54 A HN 0.828 nan 8.150 nan 0.000 0.425 55 I N 1.175 121.813 120.570 0.113 0.000 2.474 55 I HA 0.741 4.913 4.170 0.002 0.000 0.294 55 I C -0.074 176.113 176.117 0.117 0.000 1.005 55 I CA -0.562 60.806 61.300 0.113 0.000 1.113 55 I CB 1.707 39.769 38.000 0.103 0.000 1.289 55 I HN 0.813 nan 8.210 nan 0.000 0.436 56 A N 5.930 128.818 122.820 0.112 0.000 2.386 56 A HA 0.931 5.252 4.320 0.002 0.000 0.311 56 A C -1.270 176.367 177.584 0.089 0.000 1.068 56 A CA -0.471 51.636 52.037 0.117 0.000 0.743 56 A CB 1.623 20.684 19.000 0.102 0.000 1.258 56 A HN 0.881 nan 8.150 nan 0.000 0.429 57 A N 1.249 124.141 122.820 0.119 0.000 2.393 57 A HA 0.727 5.049 4.320 0.002 0.000 0.306 57 A C -1.106 176.472 177.584 -0.010 0.000 1.050 57 A CA -0.477 51.561 52.037 0.000 0.000 0.724 57 A CB 1.477 20.493 19.000 0.027 0.000 1.248 57 A HN 1.228 nan 8.150 nan 0.000 0.424 58 V N 2.302 122.081 119.914 -0.225 0.000 2.495 58 V HA 0.391 4.512 4.120 0.002 0.000 0.298 58 V C -1.437 174.417 176.094 -0.400 0.000 1.031 58 V CA -0.323 61.888 62.300 -0.147 0.000 0.871 58 V CB 1.210 32.982 31.823 -0.084 0.000 0.988 58 V HN 0.756 nan 8.190 nan 0.000 0.432 59 Y N 3.043 123.402 120.300 0.098 0.000 2.402 59 Y HA 0.609 5.160 4.550 0.002 0.000 0.332 59 Y C 1.081 176.987 175.900 0.010 0.000 0.960 59 Y CA -0.400 57.734 58.100 0.058 0.000 1.228 59 Y CB 1.308 39.821 38.460 0.088 0.000 1.120 59 Y HN 0.767 nan 8.280 nan 0.000 0.491 60 G N 3.561 112.380 108.800 0.032 0.000 2.661 60 G HA2 0.172 4.133 3.960 0.002 0.000 0.272 60 G HA3 0.172 4.133 3.960 0.002 0.000 0.272 60 G C -2.613 172.228 174.900 -0.098 0.000 1.296 60 G CA -1.245 43.813 45.100 -0.069 0.000 0.998 60 G HN 0.330 nan 8.290 nan 0.000 0.553 61 P HA 0.175 nan 4.420 nan 0.000 0.263 61 P C -0.541 176.694 177.300 -0.108 0.000 1.195 61 P CA 0.594 63.532 63.100 -0.270 0.000 0.762 61 P CB 0.322 31.623 31.700 -0.664 0.000 0.799 62 K N 1.211 121.588 120.400 -0.040 0.000 2.527 62 K HA 0.405 4.726 4.320 0.002 0.000 0.260 62 K C -0.757 175.852 176.600 0.014 0.000 0.937 62 K CA -1.010 55.277 56.287 0.000 0.000 0.826 62 K CB 1.760 34.271 32.500 0.018 0.000 1.359 62 K HN 0.184 nan 8.250 nan 0.000 0.434 63 E N 1.947 122.160 120.200 0.020 0.000 2.568 63 E HA -0.110 4.241 4.350 0.002 0.000 0.262 63 E C -0.670 175.938 176.600 0.014 0.000 0.961 63 E CA 0.603 57.016 56.400 0.021 0.000 0.945 63 E CB 0.542 30.255 29.700 0.021 0.000 0.924 63 E HN 0.381 nan 8.360 nan 0.000 0.467 64 M N 2.769 122.374 119.600 0.009 0.000 2.209 64 M HA 0.125 4.607 4.480 0.002 0.000 0.355 64 M C 1.545 177.838 176.300 -0.012 0.000 1.171 64 M CA -0.020 55.278 55.300 -0.004 0.000 1.069 64 M CB 0.888 33.479 32.600 -0.015 0.000 1.622 64 M HN 0.908 nan 8.290 nan 0.000 0.459 65 H N 3.561 122.623 119.070 -0.013 0.000 2.385 65 H HA -0.077 4.481 4.556 0.002 0.000 0.291 65 H C -1.555 173.766 175.328 -0.011 0.000 1.073 65 H CA 1.920 57.962 56.048 -0.010 0.000 1.142 65 H CB -2.901 26.856 29.762 -0.009 0.000 1.377 65 H HN 0.614 nan 8.280 nan 0.000 0.567 66 P HA 0.371 nan 4.420 nan 0.000 0.295 66 P C 0.353 177.597 177.300 -0.093 0.000 1.354 66 P CA -0.358 62.723 63.100 -0.031 0.000 0.814 66 P CB 1.356 33.030 31.700 -0.044 0.000 0.935 67 R N 2.540 123.041 120.500 0.002 0.000 2.127 67 R HA -0.194 4.148 4.340 0.002 0.000 0.238 67 R C 2.118 178.412 176.300 -0.009 0.000 1.134 67 R CA 1.467 57.569 56.100 0.002 0.000 0.975 67 R CB -0.340 29.983 30.300 0.039 0.000 0.865 67 R HN 0.641 nan 8.270 nan 0.000 0.447 68 H N -0.438 118.638 119.070 0.010 0.000 2.489 68 H HA -0.104 4.454 4.556 0.002 0.000 0.293 68 H C 1.523 176.857 175.328 0.009 0.000 1.066 68 H CA 1.018 57.071 56.048 0.009 0.000 1.305 68 H CB -0.214 29.552 29.762 0.007 0.000 1.386 68 H HN 0.307 nan 8.280 nan 0.000 0.551 69 L N 1.945 122.867 121.223 -0.502 0.000 2.558 69 L HA 0.042 4.384 4.340 0.002 0.000 0.225 69 L C 1.139 177.931 176.870 -0.129 0.000 1.128 69 L CA 0.073 54.722 54.840 -0.318 0.000 0.868 69 L CB 0.049 41.885 42.059 -0.373 0.000 1.006 69 L HN 0.251 nan 8.230 nan 0.000 0.454 70 S N -0.202 115.446 115.700 -0.087 0.000 2.681 70 S HA 0.580 5.052 4.470 0.002 0.000 0.270 70 S C -0.375 174.221 174.600 -0.007 0.000 1.209 70 S CA -0.650 57.531 58.200 -0.032 0.000 0.988 70 S CB 1.371 64.563 63.200 -0.014 0.000 1.006 70 S HN 0.075 nan 8.310 nan 0.000 0.558 71 L N 0.901 122.128 121.223 0.008 0.000 2.354 71 L HA 0.461 4.803 4.340 0.002 0.000 0.269 71 L C -1.655 175.227 176.870 0.020 0.000 1.005 71 L CA -2.351 52.497 54.840 0.015 0.000 0.819 71 L CB 2.586 44.654 42.059 0.016 0.000 1.311 71 L HN 0.519 nan 8.230 nan 0.000 0.423 72 P HA -0.085 nan 4.420 nan 0.000 0.227 72 P C 0.211 177.520 177.300 0.016 0.000 1.161 72 P CA 0.991 64.102 63.100 0.018 0.000 0.788 72 P CB 0.305 32.014 31.700 0.015 0.000 0.822 73 D N -1.718 118.690 120.400 0.014 0.000 2.449 73 D HA 0.086 4.727 4.640 0.002 0.000 0.210 73 D C 0.700 177.005 176.300 0.009 0.000 1.094 73 D CA 0.056 54.060 54.000 0.007 0.000 0.846 73 D CB 0.539 41.341 40.800 0.003 0.000 1.003 73 D HN 0.119 nan 8.370 nan 0.000 0.504 74 R N -0.178 120.337 120.500 0.025 0.000 2.799 74 R HA 0.683 5.024 4.340 0.002 0.000 0.270 74 R C -1.028 175.314 176.300 0.070 0.000 1.010 74 R CA -0.859 55.266 56.100 0.040 0.000 0.916 74 R CB 2.121 32.440 30.300 0.032 0.000 1.228 74 R HN 0.024 nan 8.270 nan 0.000 0.469 75 A N 1.192 124.078 122.820 0.111 0.000 2.322 75 A HA 0.456 4.778 4.320 0.002 0.000 0.269 75 A C -0.225 177.396 177.584 0.062 0.000 1.094 75 A CA -0.402 51.704 52.037 0.114 0.000 0.807 75 A CB 0.751 19.859 19.000 0.179 0.000 1.047 75 A HN 0.333 nan 8.150 nan 0.000 0.487 76 V N 3.292 123.229 119.914 0.037 0.000 2.407 76 V HA 0.212 4.333 4.120 0.002 0.000 0.278 76 V C 0.128 176.226 176.094 0.006 0.000 1.037 76 V CA -0.197 62.111 62.300 0.013 0.000 0.900 76 V CB 0.960 32.781 31.823 -0.004 0.000 0.983 76 V HN 0.689 nan 8.190 nan 0.000 0.459 77 L N 6.200 127.422 121.223 -0.000 0.000 2.305 77 L HA 0.520 4.862 4.340 0.002 0.000 0.281 77 L C 0.208 177.052 176.870 -0.044 0.000 1.085 77 L CA -0.323 54.507 54.840 -0.017 0.000 0.813 77 L CB 0.911 42.962 42.059 -0.012 0.000 1.157 77 L HN 0.578 nan 8.230 nan 0.000 0.436 78 R N 2.540 122.995 120.500 -0.075 0.000 2.360 78 R HA 0.602 4.943 4.340 0.002 0.000 0.318 78 R C -1.249 174.919 176.300 -0.219 0.000 0.950 78 R CA -0.441 55.582 56.100 -0.128 0.000 0.837 78 R CB 2.141 32.361 30.300 -0.133 0.000 1.165 78 R HN 0.305 nan 8.270 nan 0.000 0.458 79 V N 3.218 123.019 119.914 -0.189 0.000 2.604 79 V HA 0.516 4.637 4.120 0.002 0.000 0.305 79 V C -0.312 175.677 176.094 -0.175 0.000 1.043 79 V CA -0.865 61.323 62.300 -0.187 0.000 0.888 79 V CB 2.004 33.779 31.823 -0.080 0.000 0.995 79 V HN 0.623 nan 8.190 nan 0.000 0.429 80 R N 3.011 123.394 120.500 -0.195 0.000 2.409 80 R HA 0.420 4.761 4.340 0.002 0.000 0.313 80 R C -1.910 174.448 176.300 0.098 0.000 0.953 80 R CA -0.621 55.446 56.100 -0.055 0.000 0.849 80 R CB 1.423 31.674 30.300 -0.083 0.000 1.171 80 R HN 0.770 nan 8.270 nan 0.000 0.458 81 Y N 5.023 125.335 120.300 0.021 0.000 2.335 81 Y HA 0.325 4.877 4.550 0.002 0.000 0.339 81 Y C -1.206 174.764 175.900 0.116 0.000 0.987 81 Y CA -0.285 57.845 58.100 0.049 0.000 1.140 81 Y CB 0.538 39.003 38.460 0.009 0.000 1.173 81 Y HN 0.547 nan 8.280 nan 0.000 0.486 82 H N 7.662 126.443 119.070 -0.480 0.000 2.894 82 H HA 0.432 4.990 4.556 0.002 0.000 0.367 82 H C -1.502 173.553 175.328 -0.455 0.000 1.144 82 H CA -0.953 54.869 56.048 -0.376 0.000 1.180 82 H CB 1.591 31.268 29.762 -0.142 0.000 1.758 82 H HN 0.761 nan 8.280 nan 0.000 0.541 83 M N 3.928 122.932 119.600 -0.994 0.000 2.205 83 M HA 0.159 4.641 4.480 0.002 0.000 0.344 83 M C 0.489 176.321 176.300 -0.780 0.000 1.085 83 M CA -0.952 53.929 55.300 -0.698 0.000 1.001 83 M CB 1.529 33.849 32.600 -0.466 0.000 1.626 83 M HN 0.642 nan 8.290 nan 0.000 0.442 84 T N 0.002 114.247 114.554 -0.515 0.000 2.926 84 T HA 0.167 4.519 4.350 0.002 0.000 0.307 84 T C -2.049 172.287 174.700 -0.607 0.000 1.059 84 T CA -1.153 60.589 62.100 -0.597 0.000 1.122 84 T CB 0.321 68.648 68.868 -0.902 0.000 0.972 84 T HN 0.398 nan 8.240 nan 0.000 0.545 85 P HA -0.019 nan 4.420 nan 0.000 0.219 85 P C 0.674 177.859 177.300 -0.192 0.000 1.146 85 P CA 0.808 63.735 63.100 -0.288 0.000 0.808 85 P CB -0.201 31.411 31.700 -0.147 0.000 0.779 86 F N -2.232 117.709 119.950 -0.015 0.000 2.668 86 F HA 0.380 4.908 4.527 0.002 0.000 0.297 86 F C 1.360 177.153 175.800 -0.011 0.000 1.124 86 F CA -0.488 57.507 58.000 -0.008 0.000 1.353 86 F CB -1.524 37.477 39.000 0.002 0.000 0.992 86 F HN -0.165 nan 8.300 nan 0.000 0.524 87 S N -1.101 114.607 115.700 0.014 0.000 2.496 87 S HA 0.102 4.573 4.470 0.002 0.000 0.224 87 S C 0.847 175.473 174.600 0.042 0.000 0.996 87 S CA 0.551 58.776 58.200 0.043 0.000 0.927 87 S CB -0.904 62.248 63.200 -0.079 0.000 0.774 87 S HN 0.463 nan 8.310 nan 0.000 0.524 88 T N -1.620 112.951 114.554 0.028 0.000 2.910 88 T HA 0.454 4.806 4.350 0.002 0.000 0.287 88 T C 0.013 174.738 174.700 0.042 0.000 1.050 88 T CA -0.716 61.400 62.100 0.025 0.000 1.011 88 T CB 1.161 70.027 68.868 -0.003 0.000 1.195 88 T HN -0.138 nan 8.240 nan 0.000 0.540 89 D N 0.397 120.817 120.400 0.035 0.000 2.117 89 D HA -0.023 4.619 4.640 0.002 0.000 0.198 89 D C 0.381 176.701 176.300 0.034 0.000 0.982 89 D CA 1.234 55.256 54.000 0.038 0.000 0.828 89 D CB 0.344 41.165 40.800 0.035 0.000 0.967 89 D HN 0.588 nan 8.370 nan 0.000 0.464 90 E N 1.056 121.269 120.200 0.023 0.000 2.216 90 E HA 0.210 4.561 4.350 0.002 0.000 0.279 90 E C -0.002 176.605 176.600 0.012 0.000 0.997 90 E CA -0.565 55.846 56.400 0.018 0.000 0.817 90 E CB 1.988 31.694 29.700 0.010 0.000 1.096 90 E HN -0.040 nan 8.360 nan 0.000 0.393 91 R N 3.196 123.707 120.500 0.017 0.000 2.484 91 R HA -0.007 4.334 4.340 0.002 0.000 0.293 91 R C -0.278 176.013 176.300 -0.015 0.000 1.023 91 R CA 0.225 56.331 56.100 0.011 0.000 1.037 91 R CB 0.356 30.671 30.300 0.025 0.000 0.951 91 R HN 0.318 nan 8.270 nan 0.000 0.418 92 K N 3.429 123.801 120.400 -0.046 0.000 2.249 92 K HA 0.025 4.346 4.320 0.002 0.000 0.280 92 K C 0.093 176.659 176.600 -0.056 0.000 1.033 92 K CA -0.576 55.671 56.287 -0.066 0.000 0.946 92 K CB 0.617 33.044 32.500 -0.121 0.000 1.005 92 K HN 0.525 nan 8.250 nan 0.000 0.469 93 N N 4.361 123.040 118.700 -0.034 0.000 2.447 93 N HA -0.014 4.727 4.740 0.002 0.000 0.263 93 N C -1.481 174.025 175.510 -0.006 0.000 1.226 93 N CA -1.190 51.852 53.050 -0.013 0.000 0.906 93 N CB 0.873 39.359 38.487 -0.002 0.000 1.060 93 N HN 0.339 nan 8.380 nan 0.000 0.468 94 P HA -0.052 nan 4.420 nan 0.000 0.222 94 P C -0.035 177.372 177.300 0.178 0.000 1.147 94 P CA 0.464 63.640 63.100 0.127 0.000 0.790 94 P CB 0.046 31.803 31.700 0.095 0.000 0.780 95 A N 1.872 124.738 122.820 0.077 0.000 2.540 95 A HA 0.267 4.588 4.320 0.002 0.000 0.239 95 A C -2.083 175.545 177.584 0.074 0.000 1.061 95 A CA -0.773 51.299 52.037 0.059 0.000 0.758 95 A CB -1.134 17.884 19.000 0.031 0.000 0.991 95 A HN 0.105 nan 8.150 nan 0.000 0.502 96 P HA 0.196 nan 4.420 nan 0.000 0.271 96 P C -0.042 177.289 177.300 0.053 0.000 1.220 96 P CA -0.053 63.100 63.100 0.089 0.000 0.768 96 P CB 0.888 32.639 31.700 0.084 0.000 0.848 97 S N 3.001 118.728 115.700 0.046 0.000 2.652 97 S HA 0.299 4.770 4.470 0.002 0.000 0.270 97 S C 1.289 175.909 174.600 0.034 0.000 1.243 97 S CA -0.724 57.494 58.200 0.029 0.000 0.999 97 S CB 1.117 64.328 63.200 0.018 0.000 0.973 97 S HN 0.305 nan 8.310 nan 0.000 0.544 98 R N 0.555 121.067 120.500 0.020 0.000 2.103 98 R HA -0.142 4.200 4.340 0.002 0.000 0.242 98 R C 2.516 178.827 176.300 0.018 0.000 1.142 98 R CA 1.663 57.772 56.100 0.015 0.000 0.960 98 R CB -0.462 29.841 30.300 0.004 0.000 0.858 98 R HN 0.701 nan 8.270 nan 0.000 0.439 99 R N 1.475 121.987 120.500 0.021 0.000 2.083 99 R HA -0.186 4.155 4.340 0.002 0.000 0.237 99 R C 1.833 178.170 176.300 0.062 0.000 1.137 99 R CA 1.851 57.965 56.100 0.025 0.000 0.951 99 R CB -0.052 30.264 30.300 0.026 0.000 0.851 99 R HN 0.339 nan 8.270 nan 0.000 0.434 100 E N 0.035 120.303 120.200 0.114 0.000 2.110 100 E HA -0.176 4.176 4.350 0.002 0.000 0.193 100 E C 2.055 178.746 176.600 0.151 0.000 0.988 100 E CA 1.352 57.883 56.400 0.218 0.000 0.804 100 E CB -0.068 29.736 29.700 0.173 0.000 0.745 100 E HN 0.411 nan 8.360 nan 0.000 0.458 101 I N 1.089 121.707 120.570 0.079 0.000 2.179 101 I HA -0.270 3.902 4.170 0.002 0.000 0.242 101 I C 2.685 178.813 176.117 0.017 0.000 1.088 101 I CA 1.188 62.516 61.300 0.046 0.000 1.357 101 I CB -0.214 37.804 38.000 0.029 0.000 1.051 101 I HN 0.141 nan 8.210 nan 0.000 0.409 102 E N 1.404 121.604 120.200 0.000 0.000 2.051 102 E HA -0.222 4.129 4.350 0.002 0.000 0.192 102 E C 2.369 178.930 176.600 -0.065 0.000 0.991 102 E CA 1.289 57.671 56.400 -0.029 0.000 0.799 102 E CB -0.048 29.631 29.700 -0.034 0.000 0.748 102 E HN 0.454 nan 8.360 nan 0.000 0.449 103 L N 0.591 121.753 121.223 -0.102 0.000 2.131 103 L HA -0.137 4.205 4.340 0.002 0.000 0.210 103 L C 2.692 179.444 176.870 -0.198 0.000 1.092 103 L CA 0.829 55.519 54.840 -0.250 0.000 0.759 103 L CB -0.304 41.422 42.059 -0.555 0.000 0.903 103 L HN 0.115 nan 8.230 nan 0.000 0.435 104 S N -0.301 115.372 115.700 -0.045 0.000 2.368 104 S HA -0.211 4.260 4.470 0.002 0.000 0.225 104 S C 2.014 176.598 174.600 -0.027 0.000 1.030 104 S CA 1.330 59.539 58.200 0.015 0.000 0.999 104 S CB -0.141 63.096 63.200 0.062 0.000 0.844 104 S HN 0.323 nan 8.310 nan 0.000 0.459 105 K N 1.101 121.482 120.400 -0.032 0.000 2.026 105 K HA -0.066 4.255 4.320 0.002 0.000 0.208 105 K C 2.040 178.614 176.600 -0.044 0.000 1.048 105 K CA 1.277 57.544 56.287 -0.033 0.000 0.929 105 K CB -0.390 32.094 32.500 -0.027 0.000 0.713 105 K HN 0.195 nan 8.250 nan 0.000 0.439 106 V N 1.835 121.711 119.914 -0.064 0.000 2.287 106 V HA -0.274 3.847 4.120 0.002 0.000 0.248 106 V C 2.370 178.422 176.094 -0.070 0.000 1.053 106 V CA 1.793 64.052 62.300 -0.069 0.000 1.027 106 V CB -0.297 31.469 31.823 -0.094 0.000 0.646 106 V HN 0.308 nan 8.190 nan 0.000 0.447 107 I N -0.678 119.837 120.570 -0.093 0.000 2.202 107 I HA -0.235 3.936 4.170 0.002 0.000 0.242 107 I C 2.729 178.822 176.117 -0.040 0.000 1.091 107 I CA 1.630 62.885 61.300 -0.075 0.000 1.368 107 I CB -0.463 37.486 38.000 -0.085 0.000 1.058 107 I HN 0.201 nan 8.210 nan 0.000 0.410 108 R N 1.154 121.633 120.500 -0.036 0.000 2.096 108 R HA -0.237 4.104 4.340 0.002 0.000 0.240 108 R C 2.151 178.440 176.300 -0.019 0.000 1.139 108 R CA 2.022 58.106 56.100 -0.027 0.000 0.952 108 R CB -0.206 30.077 30.300 -0.030 0.000 0.854 108 R HN 0.419 nan 8.270 nan 0.000 0.436 109 E N -0.366 119.821 120.200 -0.020 0.000 2.110 109 E HA -0.190 4.162 4.350 0.002 0.000 0.193 109 E C 1.961 178.557 176.600 -0.007 0.000 0.988 109 E CA 1.057 57.450 56.400 -0.012 0.000 0.804 109 E CB -0.120 29.572 29.700 -0.013 0.000 0.745 109 E HN 0.478 nan 8.360 nan 0.000 0.458 110 A N 1.301 124.114 122.820 -0.012 0.000 1.908 110 A HA -0.182 4.140 4.320 0.002 0.000 0.218 110 A C 2.194 179.778 177.584 -0.000 0.000 1.181 110 A CA 1.192 53.225 52.037 -0.007 0.000 0.627 110 A CB -0.630 18.358 19.000 -0.019 0.000 0.818 110 A HN 0.141 nan 8.150 nan 0.000 0.445 111 L N -0.912 120.310 121.223 -0.002 0.000 2.156 111 L HA -0.135 4.206 4.340 0.002 0.000 0.208 111 L C 2.490 179.369 176.870 0.015 0.000 1.095 111 L CA 1.175 56.019 54.840 0.007 0.000 0.770 111 L CB -0.514 41.547 42.059 0.004 0.000 0.914 111 L HN 0.459 nan 8.230 nan 0.000 0.439 112 E N -0.052 120.154 120.200 0.010 0.000 2.204 112 E HA -0.179 4.172 4.350 0.002 0.000 0.194 112 E C 2.240 178.850 176.600 0.018 0.000 0.989 112 E CA 1.435 57.844 56.400 0.016 0.000 0.824 112 E CB -0.008 29.697 29.700 0.009 0.000 0.756 112 E HN 0.525 nan 8.360 nan 0.000 0.477 113 S N 0.055 115.764 115.700 0.014 0.000 2.481 113 S HA 0.069 4.540 4.470 0.002 0.000 0.231 113 S C 1.878 176.489 174.600 0.019 0.000 0.996 113 S CA 0.631 58.840 58.200 0.015 0.000 0.942 113 S CB 0.371 63.579 63.200 0.012 0.000 0.768 113 S HN 0.243 nan 8.310 nan 0.000 0.520 114 A N 1.044 123.878 122.820 0.024 0.000 1.963 114 A HA 0.539 4.861 4.320 0.002 0.000 0.207 114 A C 0.832 178.442 177.584 0.043 0.000 1.243 114 A CA 0.143 52.199 52.037 0.032 0.000 0.728 114 A CB -0.178 18.841 19.000 0.033 0.000 0.895 114 A HN 0.357 nan 8.150 nan 0.000 0.467 115 V N 1.892 121.836 119.914 0.049 0.000 2.555 115 V HA 0.133 4.254 4.120 0.002 0.000 0.286 115 V C 0.246 176.387 176.094 0.080 0.000 1.044 115 V CA -0.078 62.266 62.300 0.073 0.000 1.026 115 V CB 1.065 32.933 31.823 0.075 0.000 0.981 115 V HN 0.425 nan 8.190 nan 0.000 0.480 116 L N 6.149 127.430 121.223 0.097 0.000 2.376 116 L HA 0.057 4.398 4.340 0.002 0.000 0.250 116 L C 1.498 178.416 176.870 0.079 0.000 1.335 116 L CA -0.174 54.702 54.840 0.060 0.000 1.214 116 L CB 0.069 42.142 42.059 0.024 0.000 1.395 116 L HN 0.805 nan 8.230 nan 0.000 0.424 117 V N -1.786 118.185 119.914 0.095 0.000 2.594 117 V HA -0.214 3.908 4.120 0.002 0.000 0.253 117 V C 1.875 178.007 176.094 0.062 0.000 1.069 117 V CA 1.316 63.699 62.300 0.137 0.000 1.082 117 V CB -0.466 31.414 31.823 0.096 0.000 0.680 117 V HN 0.565 nan 8.190 nan 0.000 0.469 118 E N 0.812 121.001 120.200 -0.018 0.000 2.265 118 E HA -0.078 4.273 4.350 0.002 0.000 0.196 118 E C 1.806 178.312 176.600 -0.156 0.000 0.996 118 E CA 0.915 57.280 56.400 -0.058 0.000 0.832 118 E CB -0.445 29.223 29.700 -0.053 0.000 0.756 118 E HN 0.487 nan 8.360 nan 0.000 0.491 119 L N -0.759 120.264 121.223 -0.334 0.000 2.275 119 L HA -0.044 4.297 4.340 0.002 0.000 0.215 119 L C 0.201 176.557 176.870 -0.858 0.000 1.119 119 L CA 1.273 55.683 54.840 -0.717 0.000 0.790 119 L CB -0.123 41.246 42.059 -1.150 0.000 0.919 119 L HN 0.080 nan 8.230 nan 0.000 0.443 120 F N -0.751 119.205 119.950 0.009 0.000 2.523 120 F HA 0.378 4.906 4.527 0.002 0.000 0.322 120 F C -2.178 173.627 175.800 0.009 0.000 1.361 120 F CA -2.383 55.624 58.000 0.011 0.000 1.151 120 F CB 0.053 39.061 39.000 0.013 0.000 1.391 120 F HN -0.160 nan 8.300 nan 0.000 0.566 121 P HA 0.122 nan 4.420 nan 0.000 0.269 121 P C 0.327 177.676 177.300 0.081 0.000 1.209 121 P CA 0.055 63.197 63.100 0.071 0.000 0.776 121 P CB 0.584 32.304 31.700 0.033 0.000 0.876 122 R N -2.114 118.421 120.500 0.059 0.000 3.989 122 R HA -0.115 4.226 4.340 0.002 0.000 0.377 122 R C 0.350 176.679 176.300 0.048 0.000 1.158 122 R CA 1.452 57.579 56.100 0.045 0.000 1.035 122 R CB -3.170 27.154 30.300 0.040 0.000 1.557 122 R HN 0.746 nan 8.270 nan 0.000 0.551 123 T N -3.205 111.390 114.554 0.068 0.000 2.940 123 T HA 0.874 5.225 4.350 0.002 0.000 0.288 123 T C -0.060 174.662 174.700 0.036 0.000 1.045 123 T CA -0.219 61.913 62.100 0.054 0.000 1.018 123 T CB 2.895 71.806 68.868 0.071 0.000 1.151 123 T HN 0.333 nan 8.240 nan 0.000 0.529 124 A N 1.156 123.986 122.820 0.017 0.000 2.365 124 A HA 0.792 5.114 4.320 0.002 0.000 0.318 124 A C -0.610 176.975 177.584 0.001 0.000 1.091 124 A CA -1.069 50.974 52.037 0.010 0.000 0.763 124 A CB 0.705 19.710 19.000 0.008 0.000 1.248 124 A HN 0.882 nan 8.150 nan 0.000 0.442 125 I N 2.227 122.795 120.570 -0.003 0.000 2.382 125 I HA 0.254 4.426 4.170 0.002 0.000 0.286 125 I C -1.077 175.050 176.117 0.016 0.000 1.002 125 I CA -0.581 60.715 61.300 -0.006 0.000 1.135 125 I CB 1.727 39.706 38.000 -0.036 0.000 1.288 125 I HN 0.490 nan 8.210 nan 0.000 0.448 126 D N 6.533 126.986 120.400 0.088 0.000 2.232 126 D HA 0.343 4.984 4.640 0.002 0.000 0.242 126 D C -0.472 175.896 176.300 0.114 0.000 1.093 126 D CA -0.093 53.957 54.000 0.084 0.000 0.845 126 D CB 2.404 43.406 40.800 0.336 0.000 1.124 126 D HN 0.043 nan 8.370 nan 0.000 0.467 127 V N 3.777 123.626 119.914 -0.108 0.000 2.350 127 V HA 0.351 4.473 4.120 0.002 0.000 0.285 127 V C -0.589 175.421 176.094 -0.140 0.000 1.014 127 V CA -0.740 61.549 62.300 -0.019 0.000 0.831 127 V CB 0.391 32.198 31.823 -0.027 0.000 1.000 127 V HN 0.310 nan 8.190 nan 0.000 0.433 128 F N 2.207 122.232 119.950 0.125 0.000 2.427 128 F HA 0.638 5.166 4.527 0.002 0.000 0.346 128 F C 0.678 176.535 175.800 0.095 0.000 1.120 128 F CA -0.309 57.759 58.000 0.114 0.000 1.033 128 F CB 2.137 41.226 39.000 0.148 0.000 1.126 128 F HN 0.288 nan 8.300 nan 0.000 0.462 129 T N 3.425 118.116 114.554 0.229 0.000 2.824 129 T HA 0.423 4.774 4.350 0.002 0.000 0.282 129 T C -0.956 173.811 174.700 0.110 0.000 0.993 129 T CA -0.688 61.506 62.100 0.157 0.000 0.967 129 T CB 1.126 70.084 68.868 0.150 0.000 0.960 129 T HN 0.361 nan 8.240 nan 0.000 0.441 130 E N 2.793 123.041 120.200 0.081 0.000 2.241 130 E HA 0.356 4.708 4.350 0.002 0.000 0.263 130 E C -0.893 175.696 176.600 -0.017 0.000 0.882 130 E CA -0.743 55.677 56.400 0.033 0.000 0.769 130 E CB 2.228 31.979 29.700 0.085 0.000 1.185 130 E HN 0.423 nan 8.360 nan 0.000 0.415 131 I N 3.772 124.265 120.570 -0.129 0.000 2.379 131 I HA 0.015 4.187 4.170 0.002 0.000 0.290 131 I C 1.457 177.542 176.117 -0.053 0.000 1.063 131 I CA 0.371 61.617 61.300 -0.090 0.000 1.351 131 I CB 0.439 38.348 38.000 -0.152 0.000 1.410 131 I HN 0.510 nan 8.210 nan 0.000 0.505 132 L N 5.193 126.440 121.223 0.041 0.000 2.249 132 L HA 0.158 4.499 4.340 0.002 0.000 0.207 132 L C 0.343 177.298 176.870 0.142 0.000 1.090 132 L CA 0.516 55.430 54.840 0.124 0.000 0.802 132 L CB -0.265 41.891 42.059 0.160 0.000 0.947 132 L HN 0.563 nan 8.230 nan 0.000 0.453 133 Q N -0.410 119.446 119.800 0.093 0.000 2.315 133 Q HA 0.657 4.998 4.340 0.002 0.000 0.273 133 Q C -1.203 174.831 176.000 0.056 0.000 1.053 133 Q CA -0.446 55.407 55.803 0.083 0.000 0.817 133 Q CB 2.820 31.611 28.738 0.089 0.000 1.326 133 Q HN 0.127 nan 8.270 nan 0.000 0.423 134 A N 1.518 124.362 122.820 0.040 0.000 2.303 134 A HA 0.545 4.867 4.320 0.002 0.000 0.320 134 A C -0.775 176.834 177.584 0.041 0.000 1.192 134 A CA -0.314 51.744 52.037 0.035 0.000 0.821 134 A CB 0.694 19.701 19.000 0.013 0.000 1.188 134 A HN 0.673 nan 8.150 nan 0.000 0.492 135 D N 1.385 121.813 120.400 0.047 0.000 2.997 135 D HA 0.480 5.122 4.640 0.002 0.000 0.362 135 D C 0.040 176.365 176.300 0.042 0.000 1.298 135 D CA 0.925 54.953 54.000 0.045 0.000 0.756 135 D CB 0.195 41.027 40.800 0.053 0.000 1.216 135 D HN 1.478 nan 8.370 nan 0.000 0.496 136 A N -0.773 122.067 122.820 0.033 0.000 2.436 136 A HA 0.317 4.638 4.320 0.002 0.000 0.686 136 A C 1.316 178.916 177.584 0.026 0.000 0.139 136 A CA 0.766 52.817 52.037 0.023 0.000 0.026 136 A CB -1.306 17.705 19.000 0.018 0.000 3.974 136 A HN 1.433 nan 8.150 nan 0.000 0.548 137 G N 0.142 108.948 108.800 0.009 0.000 2.143 137 G HA2 -0.061 3.900 3.960 0.002 0.000 0.249 137 G HA3 -0.061 3.900 3.960 0.002 0.000 0.249 137 G C 1.307 176.211 174.900 0.006 0.000 0.981 137 G CA 1.370 46.467 45.100 -0.005 0.000 0.665 137 G HN 2.273 nan 8.290 nan 0.000 0.528 138 S N 0.550 116.278 115.700 0.048 0.000 2.374 138 S HA -0.213 4.259 4.470 0.002 0.000 0.227 138 S C 2.333 177.017 174.600 0.139 0.000 1.037 138 S CA 1.802 60.072 58.200 0.117 0.000 1.024 138 S CB -0.340 62.975 63.200 0.190 0.000 0.861 138 S HN 0.990 nan 8.310 nan 0.000 0.456 139 R N 1.606 122.113 120.500 0.013 0.000 2.096 139 R HA -0.018 4.323 4.340 0.002 0.000 0.235 139 R C 2.005 178.235 176.300 -0.117 0.000 1.127 139 R CA 1.392 57.383 56.100 -0.180 0.000 0.968 139 R CB -0.719 29.383 30.300 -0.330 0.000 0.861 139 R HN 0.366 nan 8.270 nan 0.000 0.440 140 L N 0.886 122.048 121.223 -0.103 0.000 2.095 140 L HA -0.039 4.302 4.340 0.002 0.000 0.204 140 L C 2.574 179.321 176.870 -0.205 0.000 1.080 140 L CA 0.463 55.219 54.840 -0.139 0.000 0.759 140 L CB -0.263 41.717 42.059 -0.132 0.000 0.914 140 L HN -0.021 nan 8.230 nan 0.000 0.439 141 V N -0.563 119.245 119.914 -0.177 0.000 2.287 141 V HA -0.319 3.802 4.120 0.002 0.000 0.248 141 V C 2.775 178.779 176.094 -0.150 0.000 1.053 141 V CA 2.115 64.260 62.300 -0.258 0.000 1.027 141 V CB -0.583 31.214 31.823 -0.043 0.000 0.646 141 V HN 0.558 nan 8.190 nan 0.000 0.447 142 S N 0.051 115.756 115.700 0.007 0.000 2.359 142 S HA -0.222 4.249 4.470 0.002 0.000 0.224 142 S C 2.007 176.620 174.600 0.021 0.000 1.035 142 S CA 2.068 60.321 58.200 0.089 0.000 1.018 142 S CB -0.418 62.957 63.200 0.292 0.000 0.876 142 S HN 0.412 nan 8.310 nan 0.000 0.448 143 L N 1.325 122.524 121.223 -0.040 0.000 2.046 143 L HA 0.084 4.425 4.340 0.002 0.000 0.208 143 L C 2.432 179.257 176.870 -0.076 0.000 1.077 143 L CA 2.071 56.877 54.840 -0.056 0.000 0.747 143 L CB -0.763 41.246 42.059 -0.083 0.000 0.896 143 L HN 0.415 nan 8.230 nan 0.000 0.432 144 M N -1.106 118.385 119.600 -0.182 0.000 2.132 144 M HA -0.133 4.348 4.480 0.002 0.000 0.263 144 M C 2.297 178.571 176.300 -0.044 0.000 1.065 144 M CA 1.580 56.755 55.300 -0.207 0.000 1.122 144 M CB -0.578 31.660 32.600 -0.603 0.000 1.365 144 M HN 0.437 nan 8.290 nan 0.000 0.411 145 A N 0.696 123.502 122.820 -0.022 0.000 1.908 145 A HA -0.124 4.198 4.320 0.002 0.000 0.218 145 A C 2.385 180.022 177.584 0.088 0.000 1.181 145 A CA 2.106 54.220 52.037 0.127 0.000 0.627 145 A CB -0.995 18.089 19.000 0.141 0.000 0.818 145 A HN 0.498 nan 8.150 nan 0.000 0.445 146 A N -0.827 122.026 122.820 0.054 0.000 1.865 146 A HA -0.156 4.165 4.320 0.002 0.000 0.217 146 A C 2.499 180.108 177.584 0.041 0.000 1.191 146 A CA 2.364 54.430 52.037 0.047 0.000 0.623 146 A CB -1.227 17.795 19.000 0.036 0.000 0.826 146 A HN 0.607 nan 8.150 nan 0.000 0.444 147 S N -0.548 115.173 115.700 0.036 0.000 2.365 147 S HA -0.171 4.300 4.470 0.002 0.000 0.225 147 S C 1.915 176.550 174.600 0.058 0.000 1.039 147 S CA 1.814 60.040 58.200 0.044 0.000 1.033 147 S CB -0.516 62.711 63.200 0.045 0.000 0.887 147 S HN 0.458 nan 8.310 nan 0.000 0.447 148 L N 0.780 122.050 121.223 0.077 0.000 2.109 148 L HA 0.036 4.377 4.340 0.002 0.000 0.207 148 L C 2.875 179.777 176.870 0.053 0.000 1.086 148 L CA 1.037 55.925 54.840 0.079 0.000 0.760 148 L CB -0.595 41.538 42.059 0.123 0.000 0.910 148 L HN 0.388 nan 8.230 nan 0.000 0.437 149 A N 0.146 122.996 122.820 0.050 0.000 1.933 149 A HA -0.146 4.175 4.320 0.002 0.000 0.218 149 A C 2.256 179.841 177.584 0.003 0.000 1.175 149 A CA 1.354 53.404 52.037 0.021 0.000 0.628 149 A CB -0.638 18.375 19.000 0.021 0.000 0.814 149 A HN 0.336 nan 8.150 nan 0.000 0.444 150 L N -0.751 120.480 121.223 0.014 0.000 2.046 150 L HA -0.195 4.146 4.340 0.002 0.000 0.208 150 L C 3.108 179.986 176.870 0.013 0.000 1.077 150 L CA 1.137 55.981 54.840 0.008 0.000 0.747 150 L CB -0.530 41.542 42.059 0.021 0.000 0.896 150 L HN 0.422 nan 8.230 nan 0.000 0.432 151 A N -0.149 122.687 122.820 0.027 0.000 1.902 151 A HA -0.308 4.013 4.320 0.002 0.000 0.217 151 A C 1.983 179.577 177.584 0.016 0.000 1.181 151 A CA 2.197 54.251 52.037 0.028 0.000 0.623 151 A CB -0.749 18.271 19.000 0.035 0.000 0.818 151 A HN 0.452 nan 8.150 nan 0.000 0.443 152 D N -0.293 120.113 120.400 0.011 0.000 2.182 152 D HA -0.027 4.614 4.640 0.002 0.000 0.201 152 D C 1.794 178.086 176.300 -0.012 0.000 0.986 152 D CA 1.393 55.393 54.000 0.001 0.000 0.847 152 D CB -0.145 40.654 40.800 -0.000 0.000 0.942 152 D HN 0.364 nan 8.370 nan 0.000 0.467 153 A N -0.832 121.974 122.820 -0.022 0.000 2.206 153 A HA 0.386 4.707 4.320 0.002 0.000 0.211 153 A C 1.841 179.412 177.584 -0.022 0.000 1.158 153 A CA 1.023 53.037 52.037 -0.038 0.000 0.761 153 A CB -0.541 18.421 19.000 -0.063 0.000 0.801 153 A HN 0.454 nan 8.150 nan 0.000 0.473 154 G N -0.825 107.975 108.800 -0.000 0.000 2.147 154 G HA2 -0.227 3.734 3.960 0.002 0.000 0.244 154 G HA3 -0.227 3.734 3.960 0.002 0.000 0.244 154 G C 0.029 174.953 174.900 0.040 0.000 1.005 154 G CA 0.286 45.398 45.100 0.021 0.000 0.713 154 G HN 0.472 nan 8.290 nan 0.000 0.515 155 I N 1.747 122.334 120.570 0.029 0.000 2.352 155 I HA 0.266 4.437 4.170 0.002 0.000 0.290 155 I C -1.706 174.482 176.117 0.119 0.000 1.036 155 I CA -2.209 59.129 61.300 0.063 0.000 1.336 155 I CB 1.172 39.167 38.000 -0.008 0.000 1.407 155 I HN -0.108 nan 8.210 nan 0.000 0.497 156 P HA 0.239 nan 4.420 nan 0.000 0.271 156 P C -0.833 176.536 177.300 0.116 0.000 1.220 156 P CA 0.109 63.290 63.100 0.135 0.000 0.768 156 P CB 0.572 32.351 31.700 0.132 0.000 0.848 157 M N 1.725 121.374 119.600 0.081 0.000 2.631 157 M HA 0.405 4.887 4.480 0.002 0.000 0.288 157 M C 1.365 177.698 176.300 0.056 0.000 1.260 157 M CA -0.818 54.524 55.300 0.070 0.000 0.842 157 M CB 2.507 35.148 32.600 0.068 0.000 1.743 157 M HN 0.152 nan 8.290 nan 0.000 0.461 158 R N 0.299 120.828 120.500 0.047 0.000 2.096 158 R HA -0.026 4.315 4.340 0.002 0.000 0.235 158 R C -0.089 176.241 176.300 0.050 0.000 1.127 158 R CA 1.263 57.386 56.100 0.039 0.000 0.968 158 R CB 0.007 30.323 30.300 0.027 0.000 0.861 158 R HN 0.608 nan 8.270 nan 0.000 0.440 159 D N -2.458 117.979 120.400 0.063 0.000 2.755 159 D HA 0.214 4.855 4.640 0.002 0.000 0.277 159 D C -1.187 175.184 176.300 0.118 0.000 1.261 159 D CA -0.578 53.480 54.000 0.098 0.000 0.759 159 D CB 0.692 41.533 40.800 0.068 0.000 1.279 159 D HN -0.182 nan 8.370 nan 0.000 0.420 160 L N 0.707 122.052 121.223 0.203 0.000 2.466 160 L HA 0.460 4.801 4.340 0.002 0.000 0.257 160 L C 0.290 177.255 176.870 0.157 0.000 1.189 160 L CA -0.547 54.411 54.840 0.195 0.000 0.813 160 L CB 0.402 42.611 42.059 0.249 0.000 1.118 160 L HN 0.333 nan 8.230 nan 0.000 0.471 161 I N 1.075 121.711 120.570 0.110 0.000 2.378 161 I HA 0.494 4.666 4.170 0.002 0.000 0.291 161 I C -0.141 176.012 176.117 0.059 0.000 0.992 161 I CA -0.228 61.104 61.300 0.053 0.000 1.154 161 I CB 1.744 39.753 38.000 0.016 0.000 1.315 161 I HN 0.593 nan 8.210 nan 0.000 0.448 162 A N 4.566 127.410 122.820 0.040 0.000 2.365 162 A HA 0.958 5.279 4.320 0.002 0.000 0.318 162 A C -0.312 177.259 177.584 -0.020 0.000 1.091 162 A CA -0.546 51.512 52.037 0.035 0.000 0.763 162 A CB 1.666 20.735 19.000 0.114 0.000 1.248 162 A HN 0.811 nan 8.150 nan 0.000 0.442 163 G N -0.383 108.385 108.800 -0.053 0.000 2.696 163 G HA2 0.734 4.696 3.960 0.002 0.000 0.295 163 G HA3 0.734 4.696 3.960 0.002 0.000 0.295 163 G C -1.159 173.706 174.900 -0.057 0.000 1.398 163 G CA -0.013 45.050 45.100 -0.061 0.000 0.920 163 G HN 1.800 nan 8.290 nan 0.000 0.492 164 V N -1.733 118.154 119.914 -0.046 0.000 3.087 164 V HA 0.905 5.026 4.120 0.002 0.000 0.306 164 V C 0.116 176.175 176.094 -0.058 0.000 1.187 164 V CA -1.119 61.160 62.300 -0.035 0.000 0.999 164 V CB 1.310 33.132 31.823 -0.003 0.000 1.049 164 V HN 1.683 nan 8.190 nan 0.000 0.431 165 A N 2.014 124.804 122.820 -0.050 0.000 2.289 165 A HA 0.804 5.126 4.320 0.002 0.000 0.298 165 A C -0.344 177.217 177.584 -0.039 0.000 1.208 165 A CA -0.497 51.501 52.037 -0.065 0.000 0.845 165 A CB 1.146 20.113 19.000 -0.055 0.000 1.125 165 A HN 1.399 nan 8.150 nan 0.000 0.517 166 V N 2.227 122.110 119.914 -0.052 0.000 2.881 166 V HA 0.933 5.054 4.120 0.002 0.000 0.316 166 V C 0.590 176.673 176.094 -0.018 0.000 1.070 166 V CA 0.740 63.028 62.300 -0.021 0.000 0.976 166 V CB 2.099 33.916 31.823 -0.010 0.000 1.038 166 V HN 1.478 nan 8.190 nan 0.000 0.446 167 G N 3.125 111.929 108.800 0.006 0.000 2.554 167 G HA2 0.482 4.444 3.960 0.002 0.000 0.306 167 G HA3 0.482 4.444 3.960 0.002 0.000 0.306 167 G C -1.799 173.119 174.900 0.030 0.000 1.320 167 G CA -0.677 44.431 45.100 0.014 0.000 0.800 167 G HN 0.683 nan 8.290 nan 0.000 0.481 168 K N -0.308 120.113 120.400 0.035 0.000 2.463 168 K HA 0.671 4.993 4.320 0.002 0.000 0.255 168 K C 0.488 177.116 176.600 0.047 0.000 0.942 168 K CA -0.202 56.109 56.287 0.041 0.000 0.814 168 K CB 1.801 34.328 32.500 0.045 0.000 1.122 168 K HN 0.603 nan 8.250 nan 0.000 0.425 169 A N 3.116 125.964 122.820 0.047 0.000 2.134 169 A HA 0.164 4.485 4.320 0.002 0.000 0.223 169 A C 0.068 177.683 177.584 0.053 0.000 1.738 169 A CA 0.553 52.623 52.037 0.055 0.000 0.722 169 A CB 0.049 19.079 19.000 0.051 0.000 1.346 169 A HN 0.693 nan 8.150 nan 0.000 0.557 170 D N -0.968 119.456 120.400 0.040 0.000 3.018 170 D HA 0.432 5.073 4.640 0.002 0.000 0.331 170 D C 0.683 177.001 176.300 0.029 0.000 1.334 170 D CA 0.778 54.798 54.000 0.033 0.000 0.900 170 D CB 0.239 41.052 40.800 0.022 0.000 1.059 170 D HN 0.696 nan 8.370 nan 0.000 0.498 171 G N -0.396 108.424 108.800 0.034 0.000 2.205 171 G HA2 -0.282 3.679 3.960 0.002 0.000 0.261 171 G HA3 -0.282 3.679 3.960 0.002 0.000 0.261 171 G C 0.414 175.333 174.900 0.031 0.000 0.980 171 G CA 0.193 45.312 45.100 0.032 0.000 0.632 171 G HN 0.368 nan 8.290 nan 0.000 0.533 172 V N 1.732 121.665 119.914 0.031 0.000 2.407 172 V HA 0.552 4.674 4.120 0.002 0.000 0.278 172 V C 0.889 177.002 176.094 0.033 0.000 1.037 172 V CA -0.732 61.585 62.300 0.029 0.000 0.900 172 V CB 1.644 33.482 31.823 0.026 0.000 0.983 172 V HN 0.305 nan 8.190 nan 0.000 0.459 173 I N 6.495 127.084 120.570 0.032 0.000 2.471 173 I HA 0.303 4.474 4.170 0.002 0.000 0.286 173 I C 0.122 176.257 176.117 0.030 0.000 1.079 173 I CA 0.541 61.860 61.300 0.033 0.000 1.398 173 I CB 0.378 38.398 38.000 0.034 0.000 1.403 173 I HN 0.591 nan 8.210 nan 0.000 0.530 174 I N 4.542 125.130 120.570 0.030 0.000 2.892 174 I HA 0.638 4.810 4.170 0.002 0.000 0.306 174 I C -1.305 174.829 176.117 0.027 0.000 1.078 174 I CA -1.217 60.101 61.300 0.030 0.000 1.032 174 I CB 2.073 40.093 38.000 0.033 0.000 1.229 174 I HN 0.308 nan 8.210 nan 0.000 0.435 175 L N 3.523 124.764 121.223 0.030 0.000 2.322 175 L HA 0.571 4.912 4.340 0.002 0.000 0.281 175 L C -0.763 176.128 176.870 0.035 0.000 1.014 175 L CA 0.357 55.215 54.840 0.030 0.000 0.815 175 L CB 1.116 43.196 42.059 0.036 0.000 1.247 175 L HN 0.833 nan 8.230 nan 0.000 0.421 176 D N 3.691 124.108 120.400 0.028 0.000 4.161 176 D HA -0.170 4.472 4.640 0.002 0.000 0.246 176 D C -1.288 175.033 176.300 0.036 0.000 1.064 176 D CA 0.704 54.724 54.000 0.034 0.000 1.187 176 D CB -0.418 40.415 40.800 0.054 0.000 0.871 176 D HN 0.533 nan 8.370 nan 0.000 0.413 177 L N 2.402 123.641 121.223 0.026 0.000 2.371 177 L HA 0.341 4.683 4.340 0.002 0.000 0.272 177 L C 1.595 178.487 176.870 0.038 0.000 1.124 177 L CA -0.617 54.242 54.840 0.031 0.000 0.816 177 L CB 0.511 42.583 42.059 0.022 0.000 1.129 177 L HN 0.325 nan 8.230 nan 0.000 0.448 178 N N 1.026 119.755 118.700 0.047 0.000 2.297 178 N HA -0.073 4.669 4.740 0.002 0.000 0.232 178 N C 1.002 176.542 175.510 0.049 0.000 1.311 178 N CA -0.316 52.766 53.050 0.053 0.000 0.897 178 N CB 0.924 39.450 38.487 0.065 0.000 1.137 178 N HN 0.637 nan 8.380 nan 0.000 0.449 179 E N 0.211 120.441 120.200 0.050 0.000 2.077 179 E HA -0.188 4.164 4.350 0.002 0.000 0.193 179 E C 1.236 177.873 176.600 0.061 0.000 0.989 179 E CA 1.367 57.791 56.400 0.040 0.000 0.800 179 E CB -0.015 29.709 29.700 0.040 0.000 0.746 179 E HN 0.596 nan 8.360 nan 0.000 0.452 180 T N 0.977 115.598 114.554 0.112 0.000 2.684 180 T HA -0.174 4.177 4.350 0.002 0.000 0.267 180 T C 1.649 176.488 174.700 0.230 0.000 1.036 180 T CA 1.637 63.867 62.100 0.216 0.000 1.148 180 T CB -0.212 68.771 68.868 0.191 0.000 0.863 180 T HN 0.281 nan 8.240 nan 0.000 0.436 181 E N 0.476 120.759 120.200 0.137 0.000 2.107 181 E HA -0.121 4.230 4.350 0.002 0.000 0.191 181 E C 2.132 178.778 176.600 0.077 0.000 0.982 181 E CA 0.810 57.280 56.400 0.117 0.000 0.809 181 E CB -0.091 29.656 29.700 0.078 0.000 0.756 181 E HN 0.311 nan 8.360 nan 0.000 0.459 182 D N 0.789 121.210 120.400 0.036 0.000 2.092 182 D HA -0.201 4.440 4.640 0.002 0.000 0.193 182 D C 1.967 178.230 176.300 -0.062 0.000 0.994 182 D CA 1.170 55.163 54.000 -0.011 0.000 0.828 182 D CB -0.047 40.741 40.800 -0.021 0.000 0.963 182 D HN 0.113 nan 8.370 nan 0.000 0.450 183 M N -1.501 118.028 119.600 -0.117 0.000 2.099 183 M HA -0.128 4.354 4.480 0.002 0.000 0.262 183 M C 1.498 177.543 176.300 -0.425 0.000 1.067 183 M CA 1.623 56.713 55.300 -0.351 0.000 1.124 183 M CB -0.175 32.118 32.600 -0.512 0.000 1.353 183 M HN 0.081 nan 8.290 nan 0.000 0.410 184 W N 0.442 121.745 121.300 0.005 0.000 3.107 184 W HA 0.360 5.020 4.660 0.001 0.000 0.293 184 W C 1.322 177.844 176.519 0.005 0.000 1.239 184 W CA -0.199 57.149 57.345 0.005 0.000 1.653 184 W CB -0.434 29.029 29.460 0.006 0.000 1.068 184 W HN 0.227 nan 8.180 nan 0.000 0.615 185 G N 0.808 109.710 108.800 0.171 0.000 2.684 185 G HA2 0.073 4.035 3.960 0.002 0.000 0.255 185 G HA3 0.073 4.035 3.960 0.002 0.000 0.255 185 G C 0.299 175.244 174.900 0.075 0.000 1.219 185 G CA -0.202 44.965 45.100 0.111 0.000 0.901 185 G HN 0.103 nan 8.290 nan 0.000 0.548 186 E N -0.496 119.741 120.200 0.061 0.000 2.230 186 E HA 0.365 4.717 4.350 0.002 0.000 0.192 186 E C 0.991 177.607 176.600 0.028 0.000 0.987 186 E CA 1.006 57.433 56.400 0.045 0.000 0.841 186 E CB 0.465 30.192 29.700 0.045 0.000 0.783 186 E HN 0.600 nan 8.360 nan 0.000 0.481 187 A N 0.290 123.125 122.820 0.026 0.000 2.594 187 A HA 0.592 4.914 4.320 0.002 0.000 0.295 187 A C -1.771 175.815 177.584 0.004 0.000 1.071 187 A CA -0.741 51.305 52.037 0.015 0.000 0.685 187 A CB 1.658 20.675 19.000 0.029 0.000 1.285 187 A HN -0.050 nan 8.150 nan 0.000 0.405 188 D N 1.125 121.516 120.400 -0.016 0.000 2.736 188 D HA 0.463 5.104 4.640 0.002 0.000 0.243 188 D C -1.197 175.064 176.300 -0.064 0.000 1.304 188 D CA 0.018 53.997 54.000 -0.034 0.000 0.934 188 D CB 1.231 42.008 40.800 -0.038 0.000 1.382 188 D HN 0.504 nan 8.370 nan 0.000 0.571 189 M N 5.687 125.233 119.600 -0.091 0.000 1.960 189 M HA 0.367 4.848 4.480 0.002 0.000 0.271 189 M C -2.748 173.406 176.300 -0.243 0.000 0.862 189 M CA -1.735 53.459 55.300 -0.177 0.000 0.854 189 M CB 1.779 34.281 32.600 -0.164 0.000 1.575 189 M HN 0.036 nan 8.290 nan 0.000 0.375 190 P HA 0.261 nan 4.420 nan 0.000 0.271 190 P C -1.101 175.999 177.300 -0.333 0.000 1.220 190 P CA 0.287 63.257 63.100 -0.217 0.000 0.768 190 P CB 0.746 32.347 31.700 -0.164 0.000 0.848 191 I N 2.074 122.489 120.570 -0.258 0.000 2.569 191 I HA 0.607 4.779 4.170 0.002 0.000 0.290 191 I C -0.389 175.684 176.117 -0.074 0.000 1.088 191 I CA -0.876 60.286 61.300 -0.230 0.000 1.047 191 I CB 2.334 40.209 38.000 -0.207 0.000 1.237 191 I HN 0.291 nan 8.210 nan 0.000 0.421 192 A N 7.656 130.465 122.820 -0.018 0.000 2.393 192 A HA 0.980 5.302 4.320 0.002 0.000 0.306 192 A C -0.731 176.872 177.584 0.031 0.000 1.050 192 A CA -0.586 51.446 52.037 -0.008 0.000 0.724 192 A CB 1.621 20.600 19.000 -0.035 0.000 1.248 192 A HN 0.709 nan 8.150 nan 0.000 0.424 193 M N 1.566 121.169 119.600 0.005 0.000 2.658 193 M HA 0.520 5.002 4.480 0.002 0.000 0.295 193 M C -0.757 175.508 176.300 -0.059 0.000 1.248 193 M CA -0.484 54.810 55.300 -0.010 0.000 0.843 193 M CB 2.088 34.674 32.600 -0.022 0.000 1.749 193 M HN 0.584 nan 8.290 nan 0.000 0.464 194 M N 1.984 121.545 119.600 -0.066 0.000 2.435 194 M HA 0.228 4.710 4.480 0.002 0.000 0.344 194 M C -1.949 174.219 176.300 -0.220 0.000 1.329 194 M CA -1.590 53.645 55.300 -0.109 0.000 1.320 194 M CB 0.389 32.963 32.600 -0.043 0.000 1.309 194 M HN 0.287 nan 8.290 nan 0.000 0.451 195 P HA -0.105 nan 4.420 nan 0.000 0.215 195 P C 1.129 178.191 177.300 -0.396 0.000 1.153 195 P CA 1.285 64.062 63.100 -0.538 0.000 0.853 195 P CB 0.243 31.320 31.700 -1.040 0.000 0.788 196 S N -0.916 114.551 115.700 -0.388 0.000 2.419 196 S HA -0.061 4.411 4.470 0.002 0.000 0.233 196 S C 1.565 176.121 174.600 -0.074 0.000 1.016 196 S CA 1.015 59.144 58.200 -0.117 0.000 0.974 196 S CB -0.821 62.398 63.200 0.032 0.000 0.786 196 S HN 0.147 nan 8.310 nan 0.000 0.492 197 L N 0.498 121.670 121.223 -0.085 0.000 2.616 197 L HA 0.258 4.599 4.340 0.002 0.000 0.229 197 L C -0.001 176.837 176.870 -0.052 0.000 1.110 197 L CA -0.055 54.756 54.840 -0.049 0.000 0.884 197 L CB -0.501 41.539 42.059 -0.031 0.000 1.115 197 L HN 0.250 nan 8.230 nan 0.000 0.481 198 N N 0.413 119.066 118.700 -0.078 0.000 2.721 198 N HA -0.187 4.554 4.740 0.002 0.000 0.249 198 N C -0.385 175.107 175.510 -0.029 0.000 1.072 198 N CA 0.187 53.198 53.050 -0.065 0.000 0.710 198 N CB -0.588 37.862 38.487 -0.063 0.000 0.993 198 N HN 0.320 nan 8.380 nan 0.000 0.547 199 Q N 0.656 120.442 119.800 -0.024 0.000 2.325 199 Q HA 0.379 4.720 4.340 0.002 0.000 0.262 199 Q C -0.328 175.691 176.000 0.032 0.000 0.968 199 Q CA -0.488 55.318 55.803 0.006 0.000 0.877 199 Q CB 2.089 30.826 28.738 -0.002 0.000 1.253 199 Q HN 0.083 nan 8.270 nan 0.000 0.448 200 V N 2.888 122.848 119.914 0.076 0.000 2.455 200 V HA 0.077 4.199 4.120 0.002 0.000 0.273 200 V C 1.270 177.415 176.094 0.085 0.000 1.045 200 V CA 0.272 62.648 62.300 0.126 0.000 0.976 200 V CB 1.133 33.094 31.823 0.230 0.000 0.993 200 V HN 0.835 nan 8.190 nan 0.000 0.475 201 T N 4.618 119.214 114.554 0.070 0.000 2.939 201 T HA 0.235 4.586 4.350 0.002 0.000 0.254 201 T C 0.303 175.031 174.700 0.046 0.000 1.041 201 T CA 0.724 62.849 62.100 0.042 0.000 1.142 201 T CB 0.030 68.911 68.868 0.020 0.000 0.874 201 T HN 0.411 nan 8.240 nan 0.000 0.452 202 L N 0.728 121.987 121.223 0.060 0.000 2.436 202 L HA 0.653 4.994 4.340 0.002 0.000 0.268 202 L C -2.057 174.876 176.870 0.104 0.000 0.974 202 L CA -1.035 53.832 54.840 0.046 0.000 0.826 202 L CB 2.143 44.188 42.059 -0.023 0.000 1.291 202 L HN 0.138 nan 8.230 nan 0.000 0.406 203 F N 3.989 123.910 119.950 -0.049 0.000 2.730 203 F HA 0.477 5.005 4.527 0.002 0.000 0.335 203 F C -0.982 174.777 175.800 -0.067 0.000 1.212 203 F CA -0.108 57.855 58.000 -0.062 0.000 1.016 203 F CB 1.491 40.448 39.000 -0.072 0.000 1.290 203 F HN 0.470 nan 8.300 nan 0.000 0.495 204 Q N 5.044 124.750 119.800 -0.157 0.000 2.389 204 Q HA 0.678 5.019 4.340 0.002 0.000 0.277 204 Q C -1.974 173.944 176.000 -0.135 0.000 1.082 204 Q CA -1.298 54.466 55.803 -0.064 0.000 0.810 204 Q CB 3.605 32.293 28.738 -0.083 0.000 1.374 204 Q HN 0.635 nan 8.270 nan 0.000 0.422 205 L N 2.123 123.324 121.223 -0.037 0.000 2.438 205 L HA 0.540 4.882 4.340 0.002 0.000 0.270 205 L C -1.802 175.048 176.870 -0.032 0.000 0.972 205 L CA -0.142 54.674 54.840 -0.040 0.000 0.831 205 L CB 1.823 43.893 42.059 0.018 0.000 1.273 205 L HN 0.767 nan 8.230 nan 0.000 0.405 206 N N 3.513 122.189 118.700 -0.040 0.000 2.319 206 N HA 0.957 5.699 4.740 0.002 0.000 0.305 206 N C 0.100 175.595 175.510 -0.024 0.000 1.103 206 N CA -0.040 52.990 53.050 -0.033 0.000 0.815 206 N CB 2.220 40.681 38.487 -0.042 0.000 1.288 206 N HN 1.033 nan 8.380 nan 0.000 0.493 207 G N -0.147 108.641 108.800 -0.019 0.000 2.501 207 G HA2 0.123 4.084 3.960 0.002 0.000 0.213 207 G HA3 0.123 4.084 3.960 0.002 0.000 0.213 207 G C -1.034 173.864 174.900 -0.002 0.000 1.158 207 G CA -0.206 44.889 45.100 -0.009 0.000 1.079 207 G HN 1.268 nan 8.290 nan 0.000 0.586 208 S N -0.604 115.102 115.700 0.010 0.000 2.562 208 S HA 0.748 5.219 4.470 0.002 0.000 0.274 208 S C -0.720 173.898 174.600 0.030 0.000 1.160 208 S CA 0.038 58.246 58.200 0.013 0.000 0.933 208 S CB 0.872 64.079 63.200 0.012 0.000 1.100 208 S HN 0.871 nan 8.310 nan 0.000 0.468 209 M N 2.809 122.430 119.600 0.035 0.000 2.520 209 M HA 0.350 4.831 4.480 0.002 0.000 0.283 209 M C -0.302 176.034 176.300 0.060 0.000 1.237 209 M CA -0.679 54.660 55.300 0.065 0.000 0.885 209 M CB 2.614 35.283 32.600 0.116 0.000 1.727 209 M HN 0.781 nan 8.290 nan 0.000 0.468 210 T N -1.660 112.939 114.554 0.074 0.000 2.899 210 T HA 0.329 4.681 4.350 0.002 0.000 0.295 210 T C -2.241 172.534 174.700 0.125 0.000 1.033 210 T CA -1.377 60.766 62.100 0.072 0.000 1.084 210 T CB 0.662 69.569 68.868 0.064 0.000 0.979 210 T HN 0.342 nan 8.240 nan 0.000 0.532 211 P HA -0.106 nan 4.420 nan 0.000 0.216 211 P C 1.041 178.503 177.300 0.271 0.000 1.150 211 P CA 1.059 64.276 63.100 0.195 0.000 0.843 211 P CB 0.026 31.793 31.700 0.111 0.000 0.787 212 D N -0.633 119.862 120.400 0.159 0.000 2.097 212 D HA -0.147 4.494 4.640 0.002 0.000 0.195 212 D C 1.935 178.306 176.300 0.119 0.000 0.989 212 D CA 1.131 55.203 54.000 0.121 0.000 0.827 212 D CB -0.520 40.327 40.800 0.078 0.000 0.966 212 D HN 0.302 nan 8.370 nan 0.000 0.456 213 E N -0.305 119.971 120.200 0.126 0.000 2.077 213 E HA -0.171 4.180 4.350 0.002 0.000 0.193 213 E C 1.957 178.647 176.600 0.150 0.000 0.989 213 E CA 0.565 57.034 56.400 0.115 0.000 0.800 213 E CB -0.254 29.508 29.700 0.104 0.000 0.746 213 E HN 0.280 nan 8.360 nan 0.000 0.452 214 F N 1.832 121.820 119.950 0.064 0.000 2.091 214 F HA -0.232 4.296 4.527 0.002 0.000 0.299 214 F C 2.238 178.128 175.800 0.149 0.000 1.103 214 F CA 1.678 59.727 58.000 0.082 0.000 1.228 214 F CB -0.116 38.919 39.000 0.060 0.000 0.984 214 F HN -0.222 nan 8.300 nan 0.000 0.477 215 R N -0.056 120.339 120.500 -0.175 0.000 2.096 215 R HA -0.162 4.179 4.340 0.002 0.000 0.235 215 R C 2.415 178.673 176.300 -0.070 0.000 1.127 215 R CA 1.912 57.892 56.100 -0.199 0.000 0.968 215 R CB -0.378 29.918 30.300 -0.007 0.000 0.861 215 R HN 0.500 nan 8.270 nan 0.000 0.440 216 Q N -0.525 119.268 119.800 -0.012 0.000 2.020 216 Q HA -0.141 4.201 4.340 0.002 0.000 0.202 216 Q C 2.201 178.208 176.000 0.012 0.000 0.982 216 Q CA 1.692 57.497 55.803 0.004 0.000 0.838 216 Q CB -0.163 28.589 28.738 0.023 0.000 0.899 216 Q HN 0.369 nan 8.270 nan 0.000 0.423 217 A N 0.750 123.584 122.820 0.024 0.000 1.908 217 A HA -0.218 4.104 4.320 0.002 0.000 0.218 217 A C 1.892 179.527 177.584 0.084 0.000 1.181 217 A CA 1.230 53.291 52.037 0.040 0.000 0.627 217 A CB -0.851 18.175 19.000 0.043 0.000 0.818 217 A HN 0.423 nan 8.150 nan 0.000 0.445 218 F N 1.521 121.371 119.950 -0.166 0.000 2.091 218 F HA -0.200 4.329 4.527 0.003 0.000 0.299 218 F C 1.848 177.589 175.800 -0.097 0.000 1.103 218 F CA 1.913 59.820 58.000 -0.154 0.000 1.228 218 F CB -0.783 38.022 39.000 -0.325 0.000 0.984 218 F HN 0.289 nan 8.300 nan 0.000 0.477 219 D N 0.076 120.451 120.400 -0.042 0.000 2.123 219 D HA -0.184 4.457 4.640 0.002 0.000 0.196 219 D C 2.355 178.619 176.300 -0.059 0.000 0.992 219 D CA 1.158 55.084 54.000 -0.123 0.000 0.833 219 D CB -0.661 40.084 40.800 -0.091 0.000 0.954 219 D HN 0.283 nan 8.370 nan 0.000 0.455 220 L N 0.941 122.159 121.223 -0.009 0.000 2.046 220 L HA -0.076 4.266 4.340 0.002 0.000 0.208 220 L C 2.175 179.052 176.870 0.013 0.000 1.077 220 L CA 1.740 56.583 54.840 0.005 0.000 0.747 220 L CB -0.865 41.204 42.059 0.017 0.000 0.896 220 L HN -0.021 nan 8.230 nan 0.000 0.432 221 A N -1.195 121.648 122.820 0.038 0.000 1.908 221 A HA -0.191 4.131 4.320 0.002 0.000 0.218 221 A C 2.287 179.884 177.584 0.022 0.000 1.181 221 A CA 2.121 54.186 52.037 0.046 0.000 0.627 221 A CB -1.157 17.902 19.000 0.098 0.000 0.818 221 A HN 0.313 nan 8.150 nan 0.000 0.445 222 V N 0.270 120.175 119.914 -0.015 0.000 2.343 222 V HA -0.293 3.829 4.120 0.002 0.000 0.247 222 V C 2.474 178.544 176.094 -0.040 0.000 1.051 222 V CA 2.373 64.637 62.300 -0.060 0.000 1.036 222 V CB -0.656 31.075 31.823 -0.153 0.000 0.654 222 V HN 0.554 nan 8.190 nan 0.000 0.451 223 K N 0.135 120.517 120.400 -0.030 0.000 2.057 223 K HA -0.096 4.226 4.320 0.002 0.000 0.206 223 K C 2.287 178.889 176.600 0.004 0.000 1.050 223 K CA 1.440 57.719 56.287 -0.013 0.000 0.935 223 K CB -0.658 31.838 32.500 -0.007 0.000 0.715 223 K HN 0.556 nan 8.250 nan 0.000 0.439 224 G N 1.910 110.717 108.800 0.011 0.000 2.433 224 G HA2 -0.242 3.719 3.960 0.002 0.000 0.216 224 G HA3 -0.242 3.719 3.960 0.002 0.000 0.216 224 G C 1.562 176.472 174.900 0.017 0.000 1.186 224 G CA 0.689 45.803 45.100 0.023 0.000 0.779 224 G HN 0.129 nan 8.290 nan 0.000 0.543 225 I N 1.140 121.717 120.570 0.011 0.000 2.194 225 I HA -0.220 3.951 4.170 0.002 0.000 0.246 225 I C 2.480 178.616 176.117 0.031 0.000 1.093 225 I CA 0.969 62.276 61.300 0.013 0.000 1.355 225 I CB -0.162 37.832 38.000 -0.009 0.000 1.046 225 I HN 0.091 nan 8.210 nan 0.000 0.413 226 N N 0.676 119.385 118.700 0.015 0.000 2.244 226 N HA -0.105 4.636 4.740 0.002 0.000 0.183 226 N C 1.872 177.420 175.510 0.062 0.000 1.016 226 N CA 1.318 54.398 53.050 0.050 0.000 0.866 226 N CB -0.200 38.298 38.487 0.018 0.000 0.980 226 N HN 0.384 nan 8.380 nan 0.000 0.430 227 I N 0.838 121.409 120.570 0.002 0.000 2.202 227 I HA -0.181 3.990 4.170 0.002 0.000 0.242 227 I C 1.970 178.003 176.117 -0.140 0.000 1.091 227 I CA 0.753 62.003 61.300 -0.084 0.000 1.368 227 I CB -0.159 37.779 38.000 -0.102 0.000 1.058 227 I HN -0.001 nan 8.210 nan 0.000 0.410 228 I N -0.218 120.318 120.570 -0.058 0.000 2.208 228 I HA -0.359 3.813 4.170 0.002 0.000 0.245 228 I C 2.619 178.775 176.117 0.065 0.000 1.097 228 I CA 1.603 62.903 61.300 -0.001 0.000 1.363 228 I CB -0.544 37.516 38.000 0.100 0.000 1.051 228 I HN 0.218 nan 8.210 nan 0.000 0.413 229 Y N 2.435 122.714 120.300 -0.035 0.000 2.128 229 Y HA -0.288 4.263 4.550 0.002 0.000 0.284 229 Y C 2.420 178.298 175.900 -0.038 0.000 1.154 229 Y CA 1.656 59.744 58.100 -0.019 0.000 1.149 229 Y CB -0.509 37.940 38.460 -0.018 0.000 0.976 229 Y HN 0.221 nan 8.280 nan 0.000 0.505 230 N N 0.279 118.930 118.700 -0.082 0.000 2.223 230 N HA -0.168 4.573 4.740 0.002 0.000 0.185 230 N C 1.922 177.318 175.510 -0.191 0.000 1.016 230 N CA 1.608 54.552 53.050 -0.177 0.000 0.863 230 N CB -0.487 37.939 38.487 -0.100 0.000 0.983 230 N HN 0.422 nan 8.380 nan 0.000 0.429 231 L N 1.173 122.285 121.223 -0.185 0.000 2.109 231 L HA -0.070 4.272 4.340 0.002 0.000 0.207 231 L C 2.150 178.931 176.870 -0.149 0.000 1.086 231 L CA 0.940 55.667 54.840 -0.189 0.000 0.760 231 L CB -0.321 41.585 42.059 -0.255 0.000 0.910 231 L HN 0.131 nan 8.230 nan 0.000 0.437 232 E N -0.052 120.084 120.200 -0.107 0.000 2.051 232 E HA -0.208 4.143 4.350 0.002 0.000 0.192 232 E C 2.359 178.879 176.600 -0.133 0.000 0.991 232 E CA 0.846 57.208 56.400 -0.064 0.000 0.799 232 E CB -0.060 29.657 29.700 0.028 0.000 0.748 232 E HN 0.334 nan 8.360 nan 0.000 0.449 233 R N 0.662 121.012 120.500 -0.250 0.000 2.091 233 R HA -0.175 4.166 4.340 0.002 0.000 0.238 233 R C 2.278 178.495 176.300 -0.139 0.000 1.136 233 R CA 1.294 57.251 56.100 -0.239 0.000 0.959 233 R CB -0.168 29.930 30.300 -0.337 0.000 0.856 233 R HN 0.079 nan 8.270 nan 0.000 0.437 234 E N 0.539 120.662 120.200 -0.128 0.000 2.072 234 E HA -0.066 4.286 4.350 0.002 0.000 0.191 234 E C 1.689 178.247 176.600 -0.069 0.000 0.985 234 E CA 1.470 57.819 56.400 -0.086 0.000 0.801 234 E CB -0.178 29.472 29.700 -0.083 0.000 0.750 234 E HN 0.297 nan 8.360 nan 0.000 0.452 235 A N 0.124 122.893 122.820 -0.085 0.000 2.019 235 A HA -0.125 4.197 4.320 0.002 0.000 0.219 235 A C 2.070 179.633 177.584 -0.035 0.000 1.164 235 A CA 1.142 53.138 52.037 -0.069 0.000 0.644 235 A CB -0.533 18.409 19.000 -0.098 0.000 0.805 235 A HN 0.328 nan 8.150 nan 0.000 0.449 236 L N -0.507 120.692 121.223 -0.040 0.000 2.093 236 L HA -0.084 4.258 4.340 0.002 0.000 0.208 236 L C 2.290 179.151 176.870 -0.015 0.000 1.085 236 L CA 1.972 56.797 54.840 -0.023 0.000 0.755 236 L CB -0.428 41.611 42.059 -0.034 0.000 0.904 236 L HN 0.343 nan 8.230 nan 0.000 0.435 237 K N -1.271 119.116 120.400 -0.022 0.000 2.021 237 K HA -0.026 4.296 4.320 0.002 0.000 0.205 237 K C 1.997 178.598 176.600 0.001 0.000 1.047 237 K CA 1.489 57.769 56.287 -0.012 0.000 0.943 237 K CB -0.217 32.272 32.500 -0.018 0.000 0.725 237 K HN 0.373 nan 8.250 nan 0.000 0.439 238 S N 0.003 115.706 115.700 0.006 0.000 2.548 238 S HA 0.136 4.608 4.470 0.002 0.000 0.215 238 S C 0.636 175.268 174.600 0.054 0.000 0.976 238 S CA 0.263 58.481 58.200 0.029 0.000 0.908 238 S CB 0.291 63.513 63.200 0.036 0.000 0.781 238 S HN 0.154 nan 8.310 nan 0.000 0.519 239 K N -1.340 119.085 120.400 0.043 0.000 3.606 239 K HA -0.197 4.125 4.320 0.002 0.000 0.289 239 K C -0.595 176.082 176.600 0.129 0.000 1.221 239 K CA 1.699 58.025 56.287 0.064 0.000 1.028 239 K CB -1.872 30.664 32.500 0.059 0.000 1.299 239 K HN 0.734 nan 8.250 nan 0.000 0.454 240 Y N -0.884 119.398 120.300 -0.030 0.000 2.401 240 Y HA 0.553 5.105 4.550 0.002 0.000 0.330 240 Y C -1.507 174.370 175.900 -0.038 0.000 1.071 240 Y CA -0.958 57.121 58.100 -0.035 0.000 1.049 240 Y CB 1.818 40.263 38.460 -0.024 0.000 1.239 240 Y HN -0.226 nan 8.280 nan 0.000 0.437 241 V N 5.975 125.518 119.914 -0.618 0.000 2.668 241 V HA 0.420 4.542 4.120 0.002 0.000 0.304 241 V C -1.072 174.719 176.094 -0.505 0.000 1.071 241 V CA -0.803 61.252 62.300 -0.409 0.000 0.894 241 V CB 2.081 33.761 31.823 -0.240 0.000 1.008 241 V HN 0.784 nan 8.190 nan 0.000 0.425 242 E N 3.427 123.463 120.200 -0.273 0.000 2.212 242 E HA 0.644 4.995 4.350 0.002 0.000 0.268 242 E C -1.760 174.874 176.600 0.055 0.000 0.902 242 E CA -0.636 55.685 56.400 -0.133 0.000 0.779 242 E CB 2.939 32.602 29.700 -0.062 0.000 1.172 242 E HN 0.502 nan 8.360 nan 0.000 0.409 243 F N 1.571 121.454 119.950 -0.112 0.000 2.653 243 F HA 0.397 4.925 4.527 0.002 0.000 0.327 243 F C -0.455 175.320 175.800 -0.042 0.000 1.195 243 F CA -0.568 57.392 58.000 -0.068 0.000 0.993 243 F CB 0.604 39.561 39.000 -0.071 0.000 1.259 243 F HN 0.390 nan 8.300 nan 0.000 0.478 244 K N 4.230 124.310 120.400 -0.534 0.000 2.237 244 K HA 0.317 4.638 4.320 0.002 0.000 0.270 244 K C 0.154 176.364 176.600 -0.649 0.000 1.015 244 K CA -0.368 55.661 56.287 -0.429 0.000 0.949 244 K CB 0.204 32.526 32.500 -0.297 0.000 0.976 244 K HN 0.818 nan 8.250 nan 0.000 0.472 245 E N 1.182 121.210 120.200 -0.288 0.000 2.653 245 E HA 0.004 4.356 4.350 0.002 0.000 0.264 245 E C 0.146 176.620 176.600 -0.209 0.000 0.949 245 E CA 1.335 57.637 56.400 -0.163 0.000 0.953 245 E CB 0.126 29.789 29.700 -0.063 0.000 0.925 245 E HN 0.720 nan 8.360 nan 0.000 0.475 246 E N 0.559 120.720 120.200 -0.064 0.000 2.409 246 E HA 0.376 4.727 4.350 0.002 0.000 0.280 246 E C -0.665 175.990 176.600 0.091 0.000 1.079 246 E CA -0.993 55.403 56.400 -0.007 0.000 0.840 246 E CB 0.367 30.029 29.700 -0.064 0.000 1.309 246 E HN 0.417 nan 8.360 nan 0.000 0.447 247 G N 0.990 109.827 108.800 0.062 0.000 2.380 247 G HA2 0.336 4.297 3.960 0.002 0.000 0.242 247 G HA3 0.336 4.297 3.960 0.002 0.000 0.242 247 G C 0.214 175.164 174.900 0.084 0.000 1.298 247 G CA -0.292 44.846 45.100 0.064 0.000 0.878 247 G HN 0.299 nan 8.290 nan 0.000 0.542 248 V N 0.000 119.957 119.914 0.071 0.000 2.409 248 V HA 0.000 4.121 4.120 0.002 0.000 0.244 248 V CA 0.000 62.337 62.300 0.062 0.000 1.235 248 V CB 0.000 31.851 31.823 0.047 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556