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 2x0r_1_B DATA FIRST_RESID 22 DATA SEQUENCE TKVSVVGAGT VGAAAGYNIA LRDIADEVVF VDDKEDDTVG QAADTNHGIA DATA SEQUENCE YDSNTRVRQG XXGYEDTAGS DVVVITAGIP RQXPGQTRID LAGDNAPIME DATA SEQUENCE DIQSSLDEHN DYISLTTSNP VDLLNRHLYE AGDRSREQVI GFGGRLDSAR DATA SEQUENCE FRYVLSEEFD APVQNVEGTI LGEHGDAQVP VFSKVSVDTD PXXXXXXEFS DATA SEQUENCE GDEKEQLLGD LQESAMDVIE RKGATEWGPA RGVAHMVEAI LHDTGEVLPA DATA SEQUENCE SVKLEGEFGX HEDTAFGVPV SLGSNGVEXE IVEWDLDDYE QDLMADAAEK DATA SEQUENCE LSDQYDKIS 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 22 T HA 0.000 nan 4.350 nan 0.000 0.228 22 T C 0.000 174.710 174.700 0.017 0.000 1.109 22 T CA 0.000 62.114 62.100 0.023 0.000 1.349 22 T CB 0.000 68.886 68.868 0.029 0.000 0.612 23 K N 1.317 121.730 120.400 0.021 0.000 2.535 23 K HA 0.658 4.979 4.320 0.001 0.000 0.251 23 K C -1.937 174.676 176.600 0.022 0.000 0.942 23 K CA -0.772 55.524 56.287 0.016 0.000 0.798 23 K CB 2.458 34.964 32.500 0.009 0.000 1.267 23 K HN 0.632 nan 8.250 nan 0.000 0.434 24 V N 2.295 122.224 119.914 0.024 0.000 2.540 24 V HA 0.419 4.539 4.120 0.001 0.000 0.302 24 V C -0.565 175.553 176.094 0.039 0.000 1.035 24 V CA -0.775 61.544 62.300 0.032 0.000 0.873 24 V CB 1.892 33.738 31.823 0.038 0.000 0.992 24 V HN 0.786 nan 8.190 nan 0.000 0.428 25 S N 3.087 118.798 115.700 0.018 0.000 2.472 25 S HA 0.684 5.155 4.470 0.001 0.000 0.303 25 S C -0.455 174.136 174.600 -0.016 0.000 1.099 25 S CA -0.607 57.596 58.200 0.004 0.000 1.077 25 S CB 1.886 65.056 63.200 -0.049 0.000 1.031 25 S HN 0.462 nan 8.310 nan 0.000 0.487 26 V N 3.658 123.546 119.914 -0.042 0.000 2.334 26 V HA 0.343 4.463 4.120 0.001 0.000 0.281 26 V C -0.372 175.616 176.094 -0.177 0.000 1.016 26 V CA -0.641 61.565 62.300 -0.157 0.000 0.832 26 V CB 1.338 32.934 31.823 -0.379 0.000 0.999 26 V HN 0.701 nan 8.190 nan 0.000 0.439 27 V N 3.919 123.761 119.914 -0.121 0.000 2.407 27 V HA 0.837 4.957 4.120 0.001 0.000 0.278 27 V C 0.715 176.750 176.094 -0.098 0.000 1.037 27 V CA 0.294 62.533 62.300 -0.103 0.000 0.900 27 V CB 0.973 32.780 31.823 -0.027 0.000 0.983 27 V HN 1.229 nan 8.190 nan 0.000 0.459 28 G N 4.256 112.993 108.800 -0.105 0.000 3.269 28 G HA2 0.291 4.251 3.960 0.001 0.000 0.668 28 G HA3 0.291 4.251 3.960 0.001 0.000 0.668 28 G C 0.660 175.468 174.900 -0.152 0.000 1.100 28 G CA -0.261 44.782 45.100 -0.094 0.000 0.940 28 G HN 2.058 nan 8.290 nan 0.000 0.438 29 A N 0.015 122.776 122.820 -0.099 0.000 4.335 29 A HA -0.056 4.264 4.320 0.001 0.000 0.249 29 A C 2.736 180.288 177.584 -0.052 0.000 0.782 29 A CA 3.275 55.285 52.037 -0.046 0.000 1.060 29 A CB -1.209 17.777 19.000 -0.023 0.000 0.912 29 A HN 2.716 nan 8.150 nan 0.000 0.483 30 G N -3.171 105.587 108.800 -0.071 0.000 2.631 30 G HA2 0.364 4.324 3.960 0.001 0.000 0.271 30 G HA3 0.364 4.324 3.960 0.001 0.000 0.271 30 G C 0.907 175.761 174.900 -0.077 0.000 1.302 30 G CA 0.632 45.692 45.100 -0.066 0.000 1.002 30 G HN 0.433 nan 8.290 nan 0.000 0.519 31 T N -0.331 114.175 114.554 -0.080 0.000 2.812 31 T HA -0.120 4.230 4.350 0.001 0.000 0.264 31 T C 2.572 177.211 174.700 -0.102 0.000 1.042 31 T CA 1.884 63.924 62.100 -0.100 0.000 1.140 31 T CB -0.265 68.531 68.868 -0.121 0.000 0.870 31 T HN 0.475 nan 8.240 nan 0.000 0.445 32 V N -0.107 119.747 119.914 -0.099 0.000 2.725 32 V HA 0.295 4.415 4.120 0.001 0.000 0.247 32 V C 2.602 178.625 176.094 -0.119 0.000 1.058 32 V CA 1.295 63.535 62.300 -0.100 0.000 1.080 32 V CB -1.518 30.240 31.823 -0.108 0.000 0.713 32 V HN 0.399 nan 8.190 nan 0.000 0.465 33 G N 0.716 109.429 108.800 -0.146 0.000 2.491 33 G HA2 -0.217 3.743 3.960 0.001 0.000 0.218 33 G HA3 -0.217 3.743 3.960 0.001 0.000 0.218 33 G C 1.712 176.450 174.900 -0.270 0.000 1.180 33 G CA 1.918 46.881 45.100 -0.229 0.000 0.774 33 G HN 0.861 nan 8.290 nan 0.000 0.562 34 A N 1.417 124.132 122.820 -0.175 0.000 1.849 34 A HA 0.053 4.374 4.320 0.001 0.000 0.216 34 A C 2.906 180.520 177.584 0.050 0.000 1.225 34 A CA 3.377 55.373 52.037 -0.069 0.000 0.653 34 A CB -1.346 17.646 19.000 -0.012 0.000 0.844 34 A HN 1.157 nan 8.150 nan 0.000 0.453 35 A N -0.705 122.170 122.820 0.092 0.000 1.892 35 A HA 0.070 4.390 4.320 0.001 0.000 0.218 35 A C 2.561 180.286 177.584 0.233 0.000 1.188 35 A CA 2.925 55.111 52.037 0.247 0.000 0.631 35 A CB -1.329 17.844 19.000 0.289 0.000 0.822 35 A HN 1.359 nan 8.150 nan 0.000 0.447 36 A N -0.548 122.318 122.820 0.077 0.000 1.842 36 A HA 0.050 4.371 4.320 0.001 0.000 0.217 36 A C 2.594 180.209 177.584 0.053 0.000 1.206 36 A CA 2.396 54.444 52.037 0.018 0.000 0.630 36 A CB -1.745 17.198 19.000 -0.095 0.000 0.839 36 A HN 1.034 nan 8.150 nan 0.000 0.447 37 G N -1.555 107.243 108.800 -0.005 0.000 2.547 37 G HA2 -0.389 3.571 3.960 0.001 0.000 0.221 37 G HA3 -0.389 3.571 3.960 0.001 0.000 0.221 37 G C 1.561 176.661 174.900 0.332 0.000 1.140 37 G CA 1.754 46.926 45.100 0.120 0.000 0.760 37 G HN 0.731 nan 8.290 nan 0.000 0.583 38 Y N 1.696 122.131 120.300 0.224 0.000 2.114 38 Y HA -0.145 4.406 4.550 0.000 0.000 0.284 38 Y C 2.632 178.592 175.900 0.100 0.000 1.143 38 Y CA 2.201 60.405 58.100 0.174 0.000 1.135 38 Y CB -0.716 37.832 38.460 0.146 0.000 0.980 38 Y HN 0.276 nan 8.280 nan 0.000 0.499 39 N N 0.160 118.834 118.700 -0.044 0.000 2.137 39 N HA -0.214 4.526 4.740 0.001 0.000 0.190 39 N C 1.722 177.135 175.510 -0.162 0.000 1.017 39 N CA 2.126 55.072 53.050 -0.172 0.000 0.859 39 N CB -0.236 38.281 38.487 0.051 0.000 1.002 39 N HN 0.448 nan 8.380 nan 0.000 0.428 40 I N 0.389 120.917 120.570 -0.070 0.000 2.110 40 I HA -0.222 3.948 4.170 0.001 0.000 0.236 40 I C 2.444 178.512 176.117 -0.081 0.000 1.068 40 I CA 0.950 62.218 61.300 -0.052 0.000 1.333 40 I CB -0.588 37.411 38.000 -0.002 0.000 1.054 40 I HN 0.122 nan 8.210 nan 0.000 0.402 41 A N 1.086 123.871 122.820 -0.058 0.000 1.903 41 A HA -0.287 4.034 4.320 0.001 0.000 0.219 41 A C 2.296 179.799 177.584 -0.135 0.000 1.191 41 A CA 2.175 54.168 52.037 -0.072 0.000 0.638 41 A CB -1.146 17.828 19.000 -0.043 0.000 0.823 41 A HN 0.473 nan 8.150 nan 0.000 0.451 42 L N -0.877 120.184 121.223 -0.271 0.000 2.263 42 L HA -0.136 4.205 4.340 0.001 0.000 0.216 42 L C 2.041 178.822 176.870 -0.148 0.000 1.111 42 L CA 1.740 56.411 54.840 -0.283 0.000 0.773 42 L CB -0.361 41.372 42.059 -0.543 0.000 0.906 42 L HN 0.239 nan 8.230 nan 0.000 0.439 43 R N -0.434 119.994 120.500 -0.119 0.000 2.276 43 R HA 0.037 4.378 4.340 0.001 0.000 0.196 43 R C 0.216 176.492 176.300 -0.041 0.000 0.961 43 R CA 0.611 56.668 56.100 -0.071 0.000 1.024 43 R CB -0.751 29.503 30.300 -0.076 0.000 0.940 43 R HN 0.362 nan 8.270 nan 0.000 0.480 44 D N 0.471 120.848 120.400 -0.039 0.000 2.760 44 D HA -0.154 4.486 4.640 0.001 0.000 0.244 44 D C 0.563 176.868 176.300 0.009 0.000 1.123 44 D CA 0.710 54.703 54.000 -0.011 0.000 0.719 44 D CB -1.101 39.702 40.800 0.005 0.000 1.045 44 D HN 0.536 nan 8.370 nan 0.000 0.426 45 I N -3.603 116.957 120.570 -0.017 0.000 4.624 45 I HA 0.515 4.685 4.170 0.001 0.000 0.327 45 I C 0.601 176.719 176.117 0.001 0.000 1.295 45 I CA -0.189 61.099 61.300 -0.019 0.000 1.267 45 I CB 0.661 38.565 38.000 -0.160 0.000 1.249 45 I HN 0.165 nan 8.210 nan 0.000 0.440 46 A N 1.481 124.297 122.820 -0.007 0.000 2.304 46 A HA 0.446 4.767 4.320 0.001 0.000 0.314 46 A C 0.071 177.656 177.584 0.002 0.000 1.187 46 A CA -0.423 51.617 52.037 0.004 0.000 0.810 46 A CB 0.745 19.746 19.000 0.003 0.000 1.183 46 A HN 0.157 nan 8.150 nan 0.000 0.487 47 D N 1.327 121.731 120.400 0.007 0.000 2.160 47 D HA -0.181 4.459 4.640 0.001 0.000 0.189 47 D C 0.695 176.988 176.300 -0.012 0.000 1.003 47 D CA 2.452 56.452 54.000 -0.000 0.000 0.846 47 D CB 0.211 41.013 40.800 0.003 0.000 0.949 47 D HN 0.893 nan 8.370 nan 0.000 0.446 48 E N -1.049 119.144 120.200 -0.012 0.000 2.312 48 E HA 0.605 4.956 4.350 0.001 0.000 0.267 48 E C -1.249 175.342 176.600 -0.016 0.000 0.894 48 E CA -0.933 55.452 56.400 -0.025 0.000 0.773 48 E CB 2.772 32.456 29.700 -0.026 0.000 1.241 48 E HN -0.240 nan 8.360 nan 0.000 0.432 49 V N 2.010 121.904 119.914 -0.034 0.000 2.462 49 V HA 0.201 4.321 4.120 0.001 0.000 0.288 49 V C -0.708 175.387 176.094 0.002 0.000 1.020 49 V CA -0.837 61.470 62.300 0.012 0.000 0.857 49 V CB 1.677 33.525 31.823 0.040 0.000 1.013 49 V HN 0.596 nan 8.190 nan 0.000 0.431 50 V N 5.402 125.356 119.914 0.066 0.000 2.432 50 V HA 0.460 4.580 4.120 0.001 0.000 0.275 50 V C -0.336 175.923 176.094 0.275 0.000 1.043 50 V CA -0.384 61.960 62.300 0.073 0.000 0.925 50 V CB 1.115 32.935 31.823 -0.006 0.000 0.985 50 V HN 0.565 nan 8.190 nan 0.000 0.466 51 F N 4.300 124.199 119.950 -0.085 0.000 2.410 51 F HA 0.656 5.183 4.527 0.001 0.000 0.349 51 F C 0.233 175.962 175.800 -0.119 0.000 1.117 51 F CA -0.863 57.086 58.000 -0.085 0.000 1.104 51 F CB 1.613 40.577 39.000 -0.060 0.000 1.122 51 F HN 0.189 nan 8.300 nan 0.000 0.483 52 V N 3.426 123.317 119.914 -0.038 0.000 3.046 52 V HA 0.625 4.745 4.120 0.001 0.000 0.316 52 V C -0.300 175.719 176.094 -0.125 0.000 1.104 52 V CA -0.546 61.667 62.300 -0.146 0.000 1.006 52 V CB 2.471 34.104 31.823 -0.317 0.000 1.058 52 V HN 0.788 nan 8.190 nan 0.000 0.440 53 D N -0.661 119.671 120.400 -0.113 0.000 5.222 53 D HA 0.025 4.665 4.640 0.001 0.000 0.332 53 D C -0.108 176.182 176.300 -0.018 0.000 1.883 53 D CA 0.237 54.205 54.000 -0.053 0.000 0.996 53 D CB 0.304 41.082 40.800 -0.038 0.000 1.711 53 D HN 0.561 nan 8.370 nan 0.000 0.693 54 D N -0.126 120.282 120.400 0.013 0.000 4.389 54 D HA -0.227 4.414 4.640 0.001 0.000 0.175 54 D C 0.989 177.293 176.300 0.007 0.000 1.797 54 D CA 1.499 55.505 54.000 0.009 0.000 0.807 54 D CB -0.241 40.564 40.800 0.009 0.000 0.695 54 D HN 0.212 nan 8.370 nan 0.000 0.731 55 K N 0.370 120.774 120.400 0.006 0.000 2.358 55 K HA 0.069 4.389 4.320 0.001 0.000 0.197 55 K C 1.618 178.222 176.600 0.006 0.000 1.025 55 K CA -0.048 56.242 56.287 0.004 0.000 1.104 55 K CB 0.582 33.082 32.500 -0.001 0.000 0.855 55 K HN 0.400 nan 8.250 nan 0.000 0.531 56 E N 1.873 122.077 120.200 0.006 0.000 2.114 56 E HA -0.269 4.081 4.350 0.001 0.000 0.199 56 E C 0.742 177.347 176.600 0.009 0.000 1.008 56 E CA 1.768 58.172 56.400 0.005 0.000 0.810 56 E CB 0.185 29.887 29.700 0.003 0.000 0.739 56 E HN 0.121 nan 8.360 nan 0.000 0.456 57 D N 0.624 121.029 120.400 0.009 0.000 2.084 57 D HA -0.162 4.479 4.640 0.001 0.000 0.194 57 D C 1.648 177.957 176.300 0.014 0.000 0.990 57 D CA 1.339 55.345 54.000 0.010 0.000 0.826 57 D CB -0.339 40.466 40.800 0.008 0.000 0.971 57 D HN 0.246 nan 8.370 nan 0.000 0.453 58 D N -0.336 120.073 120.400 0.015 0.000 2.103 58 D HA -0.156 4.485 4.640 0.001 0.000 0.190 58 D C 2.003 178.325 176.300 0.037 0.000 0.997 58 D CA 2.404 56.416 54.000 0.020 0.000 0.833 58 D CB -0.440 40.368 40.800 0.012 0.000 0.961 58 D HN 0.353 nan 8.370 nan 0.000 0.447 59 T N -0.625 113.955 114.554 0.042 0.000 2.897 59 T HA -0.086 4.264 4.350 0.001 0.000 0.271 59 T C 2.147 176.903 174.700 0.094 0.000 1.084 59 T CA 0.566 62.719 62.100 0.088 0.000 1.123 59 T CB -0.418 68.493 68.868 0.070 0.000 0.865 59 T HN -0.042 nan 8.240 nan 0.000 0.496 60 V N 1.677 121.615 119.914 0.040 0.000 2.379 60 V HA 0.126 4.246 4.120 0.001 0.000 0.243 60 V C 3.016 179.108 176.094 -0.003 0.000 1.035 60 V CA 1.634 63.939 62.300 0.008 0.000 1.035 60 V CB -1.212 30.610 31.823 -0.001 0.000 0.673 60 V HN 0.616 nan 8.190 nan 0.000 0.457 61 G N -1.150 107.657 108.800 0.012 0.000 2.498 61 G HA2 -0.213 3.747 3.960 0.001 0.000 0.219 61 G HA3 -0.213 3.747 3.960 0.001 0.000 0.219 61 G C 1.490 176.397 174.900 0.012 0.000 1.119 61 G CA 0.413 45.518 45.100 0.009 0.000 0.766 61 G HN 0.411 nan 8.290 nan 0.000 0.552 62 Q N 0.431 120.264 119.800 0.055 0.000 2.033 62 Q HA 0.078 4.419 4.340 0.001 0.000 0.196 62 Q C 3.085 179.133 176.000 0.080 0.000 0.970 62 Q CA 1.273 57.150 55.803 0.123 0.000 0.828 62 Q CB -0.804 28.076 28.738 0.236 0.000 0.895 62 Q HN 0.382 nan 8.270 nan 0.000 0.440 63 A N 1.548 124.354 122.820 -0.022 0.000 1.859 63 A HA -0.228 4.092 4.320 0.001 0.000 0.217 63 A C 2.343 179.765 177.584 -0.269 0.000 1.198 63 A CA 2.655 54.497 52.037 -0.324 0.000 0.629 63 A CB -1.127 17.650 19.000 -0.371 0.000 0.830 63 A HN 0.398 nan 8.150 nan 0.000 0.446 64 A N -0.167 122.509 122.820 -0.239 0.000 1.870 64 A HA -0.371 3.950 4.320 0.001 0.000 0.219 64 A C 1.913 179.099 177.584 -0.664 0.000 1.224 64 A CA 2.711 54.501 52.037 -0.413 0.000 0.650 64 A CB -1.165 17.688 19.000 -0.245 0.000 0.836 64 A HN 0.543 nan 8.150 nan 0.000 0.454 65 D N -1.351 118.856 120.400 -0.322 0.000 2.133 65 D HA -0.126 4.514 4.640 0.001 0.000 0.192 65 D C 2.071 178.316 176.300 -0.091 0.000 1.001 65 D CA 2.000 55.907 54.000 -0.155 0.000 0.844 65 D CB -0.459 40.325 40.800 -0.026 0.000 0.944 65 D HN 0.447 nan 8.370 nan 0.000 0.447 66 T N 0.555 115.087 114.554 -0.037 0.000 2.595 66 T HA -0.162 4.188 4.350 0.001 0.000 0.264 66 T C 1.720 176.448 174.700 0.047 0.000 1.058 66 T CA 1.363 63.536 62.100 0.121 0.000 1.166 66 T CB -0.445 68.475 68.868 0.087 0.000 0.863 66 T HN 0.211 nan 8.240 nan 0.000 0.415 67 N N 0.857 119.491 118.700 -0.109 0.000 2.060 67 N HA -0.161 4.580 4.740 0.001 0.000 0.195 67 N C 1.712 177.265 175.510 0.070 0.000 1.028 67 N CA 1.634 54.646 53.050 -0.063 0.000 0.861 67 N CB -0.535 37.879 38.487 -0.122 0.000 1.029 67 N HN 0.665 nan 8.380 nan 0.000 0.428 68 H N -0.499 118.604 119.070 0.054 0.000 2.352 68 H HA -0.045 4.512 4.556 0.001 0.000 0.299 68 H C 2.239 177.625 175.328 0.097 0.000 1.097 68 H CA 0.857 56.945 56.048 0.067 0.000 1.311 68 H CB -0.307 29.481 29.762 0.043 0.000 1.377 68 H HN 0.297 nan 8.280 nan 0.000 0.504 69 G N 1.340 110.281 108.800 0.235 0.000 2.422 69 G HA2 -0.219 3.741 3.960 0.001 0.000 0.218 69 G HA3 -0.219 3.741 3.960 0.001 0.000 0.218 69 G C 1.671 176.718 174.900 0.246 0.000 1.146 69 G CA 1.198 46.455 45.100 0.262 0.000 0.769 69 G HN 0.602 nan 8.290 nan 0.000 0.547 70 I N -2.358 118.325 120.570 0.187 0.000 3.783 70 I HA 0.496 4.666 4.170 0.001 0.000 0.310 70 I C 2.533 178.725 176.117 0.126 0.000 1.274 70 I CA 0.697 62.060 61.300 0.105 0.000 1.294 70 I CB 0.081 38.092 38.000 0.018 0.000 1.051 70 I HN 0.066 nan 8.210 nan 0.000 0.435 71 A N 1.603 124.526 122.820 0.172 0.000 1.958 71 A HA -0.262 4.059 4.320 0.001 0.000 0.221 71 A C 1.968 179.645 177.584 0.154 0.000 1.178 71 A CA 1.953 54.088 52.037 0.163 0.000 0.642 71 A CB -1.236 17.888 19.000 0.206 0.000 0.816 71 A HN 0.623 nan 8.150 nan 0.000 0.453 72 Y N -0.428 119.887 120.300 0.026 0.000 2.561 72 Y HA 0.031 4.581 4.550 -0.000 0.000 0.291 72 Y C 1.326 177.231 175.900 0.009 0.000 1.141 72 Y CA 1.302 59.412 58.100 0.016 0.000 1.303 72 Y CB 0.040 38.511 38.460 0.018 0.000 1.015 72 Y HN 0.500 nan 8.280 nan 0.000 0.547 73 D N -2.933 117.550 120.400 0.138 0.000 2.403 73 D HA 0.101 4.741 4.640 0.001 0.000 0.280 73 D C 0.258 176.576 176.300 0.031 0.000 1.091 73 D CA 0.204 54.249 54.000 0.075 0.000 0.884 73 D CB 0.460 41.299 40.800 0.065 0.000 1.427 73 D HN -0.068 nan 8.370 nan 0.000 0.504 74 S N -0.667 115.047 115.700 0.024 0.000 2.568 74 S HA 0.377 4.847 4.470 0.001 0.000 0.293 74 S C -0.258 174.341 174.600 -0.001 0.000 1.089 74 S CA -0.626 57.575 58.200 0.001 0.000 0.945 74 S CB 1.134 64.322 63.200 -0.020 0.000 1.077 74 S HN -0.123 nan 8.310 nan 0.000 0.485 75 N N 1.153 119.849 118.700 -0.007 0.000 2.280 75 N HA 0.165 4.905 4.740 0.001 0.000 0.192 75 N C -0.221 175.280 175.510 -0.016 0.000 1.109 75 N CA 0.209 53.253 53.050 -0.010 0.000 0.855 75 N CB 0.191 38.673 38.487 -0.008 0.000 0.974 75 N HN 0.555 nan 8.380 nan 0.000 0.482 76 T N 2.067 116.609 114.554 -0.020 0.000 2.934 76 T HA 0.046 4.396 4.350 0.001 0.000 0.306 76 T C 0.498 175.171 174.700 -0.044 0.000 1.042 76 T CA 0.256 62.338 62.100 -0.030 0.000 1.145 76 T CB 0.567 69.414 68.868 -0.034 0.000 0.982 76 T HN -0.093 nan 8.240 nan 0.000 0.544 77 R N 3.031 123.501 120.500 -0.050 0.000 2.215 77 R HA 0.358 4.698 4.340 0.001 0.000 0.336 77 R C -0.939 175.295 176.300 -0.110 0.000 0.996 77 R CA -0.540 55.519 56.100 -0.069 0.000 0.847 77 R CB 0.880 31.149 30.300 -0.052 0.000 1.127 77 R HN 0.378 nan 8.270 nan 0.000 0.465 78 V N 5.690 125.503 119.914 -0.169 0.000 2.318 78 V HA 0.360 4.480 4.120 0.001 0.000 0.271 78 V C 0.546 176.452 176.094 -0.313 0.000 1.030 78 V CA -0.650 61.469 62.300 -0.303 0.000 0.844 78 V CB 0.750 32.297 31.823 -0.461 0.000 1.015 78 V HN 0.597 nan 8.190 nan 0.000 0.460 79 R N 3.814 124.165 120.500 -0.249 0.000 2.589 79 R HA 0.610 4.950 4.340 0.001 0.000 0.293 79 R C -0.302 175.904 176.300 -0.158 0.000 0.963 79 R CA -0.758 55.232 56.100 -0.183 0.000 0.905 79 R CB 1.619 31.855 30.300 -0.106 0.000 1.144 79 R HN 0.526 nan 8.270 nan 0.000 0.459 80 Q N 1.794 121.528 119.800 -0.110 0.000 2.373 80 Q HA 0.392 4.733 4.340 0.001 0.000 0.255 80 Q C -0.787 175.190 176.000 -0.037 0.000 0.980 80 Q CA 0.594 56.383 55.803 -0.023 0.000 0.882 80 Q CB 1.489 30.224 28.738 -0.005 0.000 1.249 80 Q HN 0.941 nan 8.270 nan 0.000 0.438 85 Y N 0.389 120.590 120.300 -0.166 0.000 2.384 85 Y HA -0.121 4.429 4.550 0.001 0.000 0.289 85 Y C 2.774 178.278 175.900 -0.661 0.000 1.152 85 Y CA 2.152 60.079 58.100 -0.287 0.000 1.258 85 Y CB 0.005 38.370 38.460 -0.158 0.000 0.979 85 Y HN 0.651 nan 8.280 nan 0.000 0.549 86 E N -0.083 119.831 120.200 -0.477 0.000 2.051 86 E HA -0.182 4.168 4.350 0.001 0.000 0.192 86 E C 1.254 177.711 176.600 -0.240 0.000 0.991 86 E CA 1.582 57.705 56.400 -0.462 0.000 0.799 86 E CB -0.380 29.227 29.700 -0.154 0.000 0.748 86 E HN 0.443 nan 8.360 nan 0.000 0.449 87 D N 0.246 120.544 120.400 -0.170 0.000 2.358 87 D HA -0.049 4.591 4.640 0.001 0.000 0.241 87 D C 0.933 177.169 176.300 -0.108 0.000 1.094 87 D CA 1.209 55.142 54.000 -0.111 0.000 0.907 87 D CB 0.033 40.777 40.800 -0.093 0.000 0.893 87 D HN 0.338 nan 8.370 nan 0.000 0.528 88 T N -2.792 111.679 114.554 -0.137 0.000 3.054 88 T HA 0.349 4.700 4.350 0.001 0.000 0.255 88 T C 0.879 175.546 174.700 -0.056 0.000 1.035 88 T CA -0.396 61.644 62.100 -0.100 0.000 0.941 88 T CB 0.434 69.237 68.868 -0.109 0.000 1.026 88 T HN 0.028 nan 8.240 nan 0.000 0.533 89 A N 0.721 123.524 122.820 -0.027 0.000 2.555 89 A HA 0.499 4.819 4.320 0.001 0.000 0.233 89 A C 1.716 179.311 177.584 0.018 0.000 1.060 89 A CA 0.371 52.428 52.037 0.033 0.000 0.759 89 A CB -1.159 17.877 19.000 0.060 0.000 0.995 89 A HN 1.601 nan 8.150 nan 0.000 0.506 90 G N 1.359 110.180 108.800 0.036 0.000 2.203 90 G HA2 -0.205 3.755 3.960 0.001 0.000 0.263 90 G HA3 -0.205 3.755 3.960 0.001 0.000 0.263 90 G C 0.428 175.346 174.900 0.031 0.000 1.012 90 G CA 0.542 45.664 45.100 0.038 0.000 0.749 90 G HN 1.139 nan 8.290 nan 0.000 0.512 91 S N 0.195 115.904 115.700 0.016 0.000 2.510 91 S HA 0.334 4.804 4.470 0.001 0.000 0.279 91 S C 1.118 175.760 174.600 0.071 0.000 1.284 91 S CA -0.202 58.007 58.200 0.014 0.000 1.059 91 S CB 0.900 64.073 63.200 -0.045 0.000 0.901 91 S HN 0.303 nan 8.310 nan 0.000 0.491 92 D N 1.772 122.214 120.400 0.069 0.000 2.213 92 D HA 0.090 4.731 4.640 0.001 0.000 0.205 92 D C 0.195 176.563 176.300 0.114 0.000 0.961 92 D CA 0.862 54.915 54.000 0.088 0.000 0.853 92 D CB 0.296 41.132 40.800 0.059 0.000 0.967 92 D HN 0.260 nan 8.370 nan 0.000 0.496 93 V N 0.389 120.361 119.914 0.097 0.000 2.971 93 V HA 0.390 4.511 4.120 0.001 0.000 0.309 93 V C -0.679 175.469 176.094 0.090 0.000 1.130 93 V CA -0.883 61.483 62.300 0.110 0.000 0.964 93 V CB 3.109 34.971 31.823 0.065 0.000 1.029 93 V HN -0.281 nan 8.190 nan 0.000 0.427 94 V N 3.528 123.518 119.914 0.126 0.000 2.638 94 V HA 0.550 4.670 4.120 0.001 0.000 0.306 94 V C -0.557 175.579 176.094 0.070 0.000 1.052 94 V CA -0.752 61.591 62.300 0.071 0.000 0.885 94 V CB 2.041 33.891 31.823 0.045 0.000 0.999 94 V HN 0.564 nan 8.190 nan 0.000 0.424 95 V N 5.843 125.767 119.914 0.018 0.000 2.328 95 V HA 0.445 4.565 4.120 0.001 0.000 0.278 95 V C -0.287 175.798 176.094 -0.015 0.000 1.021 95 V CA -0.338 61.958 62.300 -0.007 0.000 0.838 95 V CB 1.285 33.074 31.823 -0.056 0.000 0.999 95 V HN 0.652 nan 8.190 nan 0.000 0.447 96 I N 4.824 125.404 120.570 0.016 0.000 2.365 96 I HA 0.398 4.568 4.170 0.001 0.000 0.291 96 I C 1.075 177.186 176.117 -0.010 0.000 1.004 96 I CA 0.418 61.728 61.300 0.017 0.000 1.311 96 I CB 1.725 39.761 38.000 0.060 0.000 1.401 96 I HN 0.752 nan 8.210 nan 0.000 0.491 97 T N 2.202 116.737 114.554 -0.032 0.000 3.399 97 T HA 0.606 4.957 4.350 0.001 0.000 0.305 97 T C 0.372 175.057 174.700 -0.025 0.000 0.983 97 T CA -0.248 61.827 62.100 -0.043 0.000 0.967 97 T CB -0.112 68.701 68.868 -0.091 0.000 1.186 97 T HN 0.553 nan 8.240 nan 0.000 0.504 98 A N 0.380 123.199 122.820 -0.002 0.000 2.386 98 A HA 0.827 5.148 4.320 0.001 0.000 0.246 98 A C 0.891 178.483 177.584 0.014 0.000 1.089 98 A CA 0.274 52.315 52.037 0.007 0.000 0.790 98 A CB -0.280 18.738 19.000 0.030 0.000 1.042 98 A HN 1.456 nan 8.150 nan 0.000 0.497 99 G N -1.085 107.722 108.800 0.011 0.000 2.316 99 G HA2 0.478 4.438 3.960 0.001 0.000 0.296 99 G HA3 0.478 4.438 3.960 0.001 0.000 0.296 99 G C -1.608 173.295 174.900 0.006 0.000 1.399 99 G CA -0.744 44.364 45.100 0.013 0.000 0.833 99 G HN 0.647 nan 8.290 nan 0.000 0.565 100 I N 1.382 121.955 120.570 0.006 0.000 2.437 100 I HA 0.424 4.595 4.170 0.001 0.000 0.298 100 I C -1.557 174.558 176.117 -0.003 0.000 0.984 100 I CA -2.306 58.995 61.300 0.001 0.000 1.214 100 I CB 1.885 39.885 38.000 0.001 0.000 1.365 100 I HN 0.243 nan 8.210 nan 0.000 0.469 101 P HA 0.096 nan 4.420 nan 0.000 0.235 101 P C -0.565 176.728 177.300 -0.011 0.000 1.720 101 P CA -0.228 62.865 63.100 -0.012 0.000 1.003 101 P CB -0.093 31.598 31.700 -0.015 0.000 1.968 102 R N -0.186 120.309 120.500 -0.008 0.000 3.472 102 R HA -0.172 4.168 4.340 0.001 0.000 0.618 102 R C 0.051 176.346 176.300 -0.009 0.000 0.316 102 R CA 0.663 56.758 56.100 -0.009 0.000 1.901 102 R CB -1.182 29.111 30.300 -0.011 0.000 0.965 102 R HN 0.512 nan 8.270 nan 0.000 0.608 106 G N 0.723 109.517 108.800 -0.011 0.000 2.159 106 G HA2 -0.272 3.688 3.960 0.001 0.000 0.256 106 G HA3 -0.272 3.688 3.960 0.001 0.000 0.256 106 G C 0.180 175.074 174.900 -0.011 0.000 0.977 106 G CA 0.529 45.623 45.100 -0.011 0.000 0.652 106 G HN 0.873 nan 8.290 nan 0.000 0.531 107 Q N 0.810 120.603 119.800 -0.011 0.000 2.299 107 Q HA 0.549 4.889 4.340 0.001 0.000 0.246 107 Q C 0.689 176.681 176.000 -0.013 0.000 0.935 107 Q CA 0.279 56.074 55.803 -0.012 0.000 0.887 107 Q CB 0.699 29.430 28.738 -0.011 0.000 1.223 107 Q HN 0.462 nan 8.270 nan 0.000 0.439 108 T N 1.392 115.937 114.554 -0.014 0.000 2.882 108 T HA 0.262 4.613 4.350 0.001 0.000 0.287 108 T C 0.978 175.670 174.700 -0.014 0.000 0.992 108 T CA -0.486 61.606 62.100 -0.015 0.000 1.076 108 T CB 1.087 69.946 68.868 -0.015 0.000 0.961 108 T HN 0.795 nan 8.240 nan 0.000 0.490 109 R N 2.169 122.660 120.500 -0.015 0.000 2.154 109 R HA -0.080 4.261 4.340 0.001 0.000 0.248 109 R C 1.933 178.228 176.300 -0.008 0.000 1.155 109 R CA 1.826 57.919 56.100 -0.012 0.000 0.979 109 R CB -0.392 29.898 30.300 -0.017 0.000 0.869 109 R HN 0.763 nan 8.270 nan 0.000 0.452 110 I N -0.247 120.317 120.570 -0.010 0.000 2.277 110 I HA -0.218 3.952 4.170 0.001 0.000 0.243 110 I C 2.278 178.383 176.117 -0.019 0.000 1.094 110 I CA 0.869 62.163 61.300 -0.011 0.000 1.393 110 I CB -0.448 37.543 38.000 -0.014 0.000 1.078 110 I HN 0.156 nan 8.210 nan 0.000 0.417 111 D N 1.283 121.671 120.400 -0.019 0.000 2.126 111 D HA -0.226 4.414 4.640 0.001 0.000 0.190 111 D C 2.174 178.462 176.300 -0.021 0.000 1.001 111 D CA 1.572 55.559 54.000 -0.022 0.000 0.841 111 D CB 0.046 40.835 40.800 -0.018 0.000 0.949 111 D HN 0.097 nan 8.370 nan 0.000 0.446 112 L N 1.544 122.758 121.223 -0.015 0.000 1.971 112 L HA -0.180 4.160 4.340 0.001 0.000 0.215 112 L C 2.472 179.335 176.870 -0.012 0.000 1.072 112 L CA 2.520 57.353 54.840 -0.011 0.000 0.758 112 L CB -1.442 40.614 42.059 -0.006 0.000 0.889 112 L HN 0.060 nan 8.230 nan 0.000 0.433 113 A N -0.846 121.969 122.820 -0.008 0.000 1.986 113 A HA -0.159 4.161 4.320 0.001 0.000 0.220 113 A C 2.289 179.846 177.584 -0.045 0.000 1.171 113 A CA 1.855 53.888 52.037 -0.007 0.000 0.640 113 A CB -1.465 17.543 19.000 0.013 0.000 0.811 113 A HN 0.602 nan 8.150 nan 0.000 0.451 114 G N -1.008 107.761 108.800 -0.052 0.000 2.453 114 G HA2 -0.076 3.884 3.960 0.001 0.000 0.215 114 G HA3 -0.076 3.884 3.960 0.001 0.000 0.215 114 G C 1.121 175.981 174.900 -0.066 0.000 1.147 114 G CA 1.029 46.083 45.100 -0.078 0.000 0.802 114 G HN 0.443 nan 8.290 nan 0.000 0.535 115 D N 1.052 121.427 120.400 -0.042 0.000 2.106 115 D HA -0.102 4.538 4.640 0.001 0.000 0.191 115 D C 2.074 178.356 176.300 -0.029 0.000 0.997 115 D CA 1.003 54.986 54.000 -0.029 0.000 0.834 115 D CB 0.004 40.794 40.800 -0.017 0.000 0.956 115 D HN 0.145 nan 8.370 nan 0.000 0.448 116 N N -0.432 118.251 118.700 -0.027 0.000 2.422 116 N HA 0.106 4.847 4.740 0.001 0.000 0.181 116 N C 1.299 176.795 175.510 -0.023 0.000 1.080 116 N CA 0.561 53.605 53.050 -0.010 0.000 0.893 116 N CB 0.055 38.549 38.487 0.011 0.000 0.973 116 N HN 0.095 nan 8.380 nan 0.000 0.456 117 A N 1.576 124.331 122.820 -0.109 0.000 2.019 117 A HA -0.009 4.311 4.320 0.001 0.000 0.219 117 A C -0.327 177.204 177.584 -0.089 0.000 1.164 117 A CA 1.040 52.916 52.037 -0.268 0.000 0.644 117 A CB -1.048 17.520 19.000 -0.720 0.000 0.805 117 A HN 0.187 nan 8.150 nan 0.000 0.449 118 P HA -0.054 nan 4.420 nan 0.000 0.214 118 P C 1.388 178.723 177.300 0.059 0.000 1.162 118 P CA 0.659 63.783 63.100 0.040 0.000 0.871 118 P CB -0.160 31.546 31.700 0.009 0.000 0.783 119 I N -1.459 119.134 120.570 0.039 0.000 2.181 119 I HA -0.319 3.851 4.170 0.001 0.000 0.247 119 I C 2.341 178.501 176.117 0.072 0.000 1.081 119 I CA 1.590 62.919 61.300 0.047 0.000 1.340 119 I CB -0.611 37.411 38.000 0.037 0.000 1.036 119 I HN -0.057 nan 8.210 nan 0.000 0.417 120 M N -0.289 119.371 119.600 0.100 0.000 2.064 120 M HA -0.197 4.284 4.480 0.001 0.000 0.260 120 M C 2.274 178.655 176.300 0.135 0.000 1.073 120 M CA 1.684 57.065 55.300 0.134 0.000 1.124 120 M CB -1.286 31.427 32.600 0.189 0.000 1.326 120 M HN 0.230 nan 8.290 nan 0.000 0.410 121 E N 0.465 120.768 120.200 0.171 0.000 2.114 121 E HA -0.274 4.076 4.350 0.001 0.000 0.199 121 E C 1.650 178.285 176.600 0.058 0.000 1.008 121 E CA 1.718 58.187 56.400 0.114 0.000 0.810 121 E CB -0.089 29.702 29.700 0.151 0.000 0.739 121 E HN 0.393 nan 8.360 nan 0.000 0.456 122 D N 0.470 120.900 120.400 0.051 0.000 2.108 122 D HA -0.205 4.435 4.640 0.001 0.000 0.190 122 D C 1.872 178.158 176.300 -0.024 0.000 0.995 122 D CA 1.575 55.580 54.000 0.009 0.000 0.834 122 D CB -0.362 40.449 40.800 0.019 0.000 0.967 122 D HN 0.180 nan 8.370 nan 0.000 0.446 123 I N 0.300 120.883 120.570 0.021 0.000 2.052 123 I HA -0.321 3.850 4.170 0.001 0.000 0.235 123 I C 2.830 178.961 176.117 0.023 0.000 1.046 123 I CA 1.786 63.108 61.300 0.038 0.000 1.308 123 I CB -0.655 37.421 38.000 0.127 0.000 1.031 123 I HN 0.203 nan 8.210 nan 0.000 0.395 124 Q N 0.417 120.267 119.800 0.083 0.000 2.268 124 Q HA -0.283 4.058 4.340 0.001 0.000 0.210 124 Q C 2.142 178.182 176.000 0.067 0.000 0.988 124 Q CA 2.256 58.130 55.803 0.118 0.000 0.883 124 Q CB -0.121 28.689 28.738 0.120 0.000 0.911 124 Q HN 0.493 nan 8.270 nan 0.000 0.430 125 S N -0.437 115.264 115.700 0.002 0.000 2.335 125 S HA -0.171 4.299 4.470 0.001 0.000 0.216 125 S C 1.999 176.548 174.600 -0.084 0.000 1.032 125 S CA 1.751 59.931 58.200 -0.034 0.000 1.000 125 S CB -0.500 62.672 63.200 -0.047 0.000 0.928 125 S HN 0.712 nan 8.310 nan 0.000 0.434 126 S N 1.815 117.391 115.700 -0.206 0.000 2.368 126 S HA -0.072 4.398 4.470 0.001 0.000 0.225 126 S C 1.897 176.388 174.600 -0.182 0.000 1.030 126 S CA 1.273 59.266 58.200 -0.346 0.000 0.999 126 S CB -1.064 61.625 63.200 -0.851 0.000 0.844 126 S HN 0.418 nan 8.310 nan 0.000 0.459 127 L N 1.999 123.146 121.223 -0.127 0.000 2.197 127 L HA -0.162 4.179 4.340 0.001 0.000 0.215 127 L C 2.040 178.943 176.870 0.056 0.000 1.095 127 L CA 1.910 56.813 54.840 0.105 0.000 0.764 127 L CB -0.510 41.593 42.059 0.074 0.000 0.897 127 L HN 0.242 nan 8.230 nan 0.000 0.436 128 D N -0.581 119.855 120.400 0.060 0.000 2.162 128 D HA -0.127 4.514 4.640 0.001 0.000 0.205 128 D C 1.513 177.828 176.300 0.026 0.000 0.964 128 D CA 0.997 55.057 54.000 0.099 0.000 0.847 128 D CB 0.057 40.920 40.800 0.105 0.000 0.988 128 D HN 0.630 nan 8.370 nan 0.000 0.480 129 E N -0.516 119.629 120.200 -0.091 0.000 2.357 129 E HA -0.105 4.245 4.350 0.001 0.000 0.194 129 E C 0.064 176.348 176.600 -0.527 0.000 1.177 129 E CA 0.619 56.857 56.400 -0.269 0.000 0.998 129 E CB -0.322 29.182 29.700 -0.326 0.000 1.106 129 E HN 0.430 nan 8.360 nan 0.000 0.470 130 H N -1.900 117.179 119.070 0.015 0.000 3.876 130 H HA 0.271 4.828 4.556 0.001 0.000 0.262 130 H C -0.095 175.239 175.328 0.011 0.000 1.158 130 H CA -0.349 55.708 56.048 0.015 0.000 1.170 130 H CB 0.536 30.311 29.762 0.021 0.000 1.528 130 H HN 0.034 nan 8.280 nan 0.000 0.689 131 N N 0.439 119.206 118.700 0.111 0.000 2.989 131 N HA 0.134 4.875 4.740 0.001 0.000 0.338 131 N C -1.064 174.550 175.510 0.173 0.000 1.369 131 N CA -0.735 52.383 53.050 0.115 0.000 0.794 131 N CB 1.004 39.493 38.487 0.002 0.000 1.359 131 N HN 0.168 nan 8.380 nan 0.000 0.609 132 D N -0.397 120.130 120.400 0.212 0.000 2.253 132 D HA 0.264 4.905 4.640 0.001 0.000 0.249 132 D C -1.148 175.315 176.300 0.272 0.000 1.049 132 D CA -0.152 53.955 54.000 0.179 0.000 0.929 132 D CB 0.742 41.558 40.800 0.028 0.000 1.176 132 D HN 0.502 nan 8.370 nan 0.000 0.437 133 Y N -1.569 118.751 120.300 0.034 0.000 2.521 133 Y HA 0.445 4.996 4.550 0.001 0.000 0.332 133 Y C -0.641 175.279 175.900 0.033 0.000 1.121 133 Y CA -1.507 56.614 58.100 0.035 0.000 1.037 133 Y CB 0.111 38.596 38.460 0.043 0.000 1.330 133 Y HN 0.256 nan 8.280 nan 0.000 0.452 134 I N 3.266 123.882 120.570 0.078 0.000 2.892 134 I HA 0.310 4.481 4.170 0.001 0.000 0.287 134 I C 0.516 176.712 176.117 0.132 0.000 1.205 134 I CA 0.549 61.870 61.300 0.035 0.000 1.409 134 I CB 0.894 38.921 38.000 0.046 0.000 1.367 134 I HN 0.792 nan 8.210 nan 0.000 0.597 135 S N 6.673 122.423 115.700 0.082 0.000 2.536 135 S HA 0.747 5.217 4.470 0.001 0.000 0.287 135 S C -1.160 173.495 174.600 0.091 0.000 1.101 135 S CA -0.820 57.469 58.200 0.147 0.000 0.950 135 S CB 1.828 65.137 63.200 0.182 0.000 1.056 135 S HN 0.492 nan 8.310 nan 0.000 0.481 136 L N 2.802 124.079 121.223 0.091 0.000 2.406 136 L HA 0.762 5.102 4.340 0.001 0.000 0.272 136 L C -0.951 175.961 176.870 0.070 0.000 0.980 136 L CA 0.252 55.138 54.840 0.076 0.000 0.831 136 L CB 1.987 44.084 42.059 0.063 0.000 1.253 136 L HN 0.882 nan 8.230 nan 0.000 0.406 137 T N 2.517 117.126 114.554 0.091 0.000 2.841 137 T HA 0.479 4.829 4.350 0.001 0.000 0.283 137 T C 0.801 175.566 174.700 0.110 0.000 1.000 137 T CA 0.169 62.319 62.100 0.084 0.000 0.977 137 T CB 1.729 70.653 68.868 0.094 0.000 0.979 137 T HN 0.786 nan 8.240 nan 0.000 0.446 138 T N -1.151 113.445 114.554 0.069 0.000 3.053 138 T HA 0.100 4.450 4.350 0.001 0.000 0.236 138 T C 1.198 175.964 174.700 0.110 0.000 0.996 138 T CA 0.371 62.536 62.100 0.108 0.000 1.185 138 T CB -0.675 68.204 68.868 0.018 0.000 0.892 138 T HN 0.724 nan 8.240 nan 0.000 0.432 139 S N 3.134 118.875 115.700 0.070 0.000 4.273 139 S HA -0.156 4.314 4.470 0.001 0.000 0.512 139 S C 0.008 174.661 174.600 0.088 0.000 1.063 139 S CA -0.128 58.112 58.200 0.067 0.000 0.904 139 S CB -0.897 62.339 63.200 0.060 0.000 0.778 139 S HN 0.695 nan 8.310 nan 0.000 0.467 140 N N 4.416 123.165 118.700 0.081 0.000 2.589 140 N HA 0.369 5.109 4.740 0.001 0.000 0.232 140 N C -2.866 172.685 175.510 0.067 0.000 1.015 140 N CA -1.673 51.436 53.050 0.098 0.000 0.931 140 N CB 1.000 39.554 38.487 0.113 0.000 1.150 140 N HN 0.464 nan 8.380 nan 0.000 0.512 141 P HA 0.179 nan 4.420 nan 0.000 0.276 141 P C 1.104 178.462 177.300 0.098 0.000 1.677 141 P CA -0.345 62.794 63.100 0.065 0.000 1.209 141 P CB 0.972 32.701 31.700 0.048 0.000 2.059 142 V N -0.239 119.759 119.914 0.141 0.000 2.255 142 V HA -0.428 3.692 4.120 0.001 0.000 0.258 142 V C 1.998 178.159 176.094 0.111 0.000 1.069 142 V CA 2.539 64.926 62.300 0.146 0.000 1.082 142 V CB -1.411 30.528 31.823 0.194 0.000 0.707 142 V HN 0.300 nan 8.190 nan 0.000 0.466 143 D N 0.060 120.523 120.400 0.106 0.000 2.149 143 D HA -0.177 4.464 4.640 0.001 0.000 0.194 143 D C 2.135 178.474 176.300 0.065 0.000 1.001 143 D CA 1.971 56.019 54.000 0.079 0.000 0.849 143 D CB -0.232 40.623 40.800 0.090 0.000 0.939 143 D HN 0.473 nan 8.370 nan 0.000 0.449 144 L N 0.315 121.596 121.223 0.096 0.000 2.027 144 L HA -0.115 4.225 4.340 0.001 0.000 0.206 144 L C 2.739 179.711 176.870 0.170 0.000 1.074 144 L CA 0.661 55.591 54.840 0.149 0.000 0.745 144 L CB -0.391 41.771 42.059 0.172 0.000 0.898 144 L HN 0.007 nan 8.230 nan 0.000 0.433 145 L N -0.403 120.908 121.223 0.147 0.000 2.093 145 L HA -0.209 4.132 4.340 0.001 0.000 0.208 145 L C 2.470 179.437 176.870 0.162 0.000 1.085 145 L CA 1.247 56.189 54.840 0.171 0.000 0.755 145 L CB -0.664 41.471 42.059 0.128 0.000 0.904 145 L HN 0.456 nan 8.230 nan 0.000 0.435 146 N N 0.540 119.303 118.700 0.106 0.000 2.084 146 N HA -0.258 4.483 4.740 0.001 0.000 0.190 146 N C 2.041 177.585 175.510 0.056 0.000 1.030 146 N CA 1.323 54.419 53.050 0.077 0.000 0.849 146 N CB 0.134 38.648 38.487 0.045 0.000 1.012 146 N HN 0.139 nan 8.380 nan 0.000 0.423 147 R N 0.605 121.103 120.500 -0.003 0.000 2.094 147 R HA -0.211 4.130 4.340 0.001 0.000 0.239 147 R C 2.361 178.645 176.300 -0.026 0.000 1.137 147 R CA 2.216 58.249 56.100 -0.112 0.000 0.943 147 R CB -1.175 28.905 30.300 -0.366 0.000 0.850 147 R HN 0.396 nan 8.270 nan 0.000 0.433 148 H N -0.173 118.904 119.070 0.011 0.000 2.319 148 H HA -0.051 4.506 4.556 0.001 0.000 0.299 148 H C 1.869 177.273 175.328 0.126 0.000 1.092 148 H CA 2.314 58.478 56.048 0.194 0.000 1.302 148 H CB -0.290 29.648 29.762 0.292 0.000 1.373 148 H HN 0.238 nan 8.280 nan 0.000 0.497 149 L N -0.682 120.599 121.223 0.096 0.000 2.043 149 L HA -0.267 4.073 4.340 0.001 0.000 0.212 149 L C 2.298 179.160 176.870 -0.013 0.000 1.075 149 L CA 1.772 56.632 54.840 0.033 0.000 0.752 149 L CB -0.662 41.459 42.059 0.103 0.000 0.891 149 L HN 0.383 nan 8.230 nan 0.000 0.432 150 Y N 0.962 121.212 120.300 -0.084 0.000 2.060 150 Y HA -0.264 4.287 4.550 0.001 0.000 0.276 150 Y C 2.652 178.488 175.900 -0.107 0.000 1.127 150 Y CA 1.693 59.735 58.100 -0.097 0.000 1.104 150 Y CB -0.374 38.024 38.460 -0.104 0.000 0.983 150 Y HN 0.081 nan 8.280 nan 0.000 0.483 151 E N 0.717 120.730 120.200 -0.313 0.000 2.065 151 E HA -0.314 4.037 4.350 0.001 0.000 0.201 151 E C 2.393 178.788 176.600 -0.341 0.000 1.016 151 E CA 1.576 57.756 56.400 -0.367 0.000 0.818 151 E CB -1.009 28.685 29.700 -0.009 0.000 0.749 151 E HN 0.610 nan 8.360 nan 0.000 0.453 152 A N 1.855 124.467 122.820 -0.347 0.000 1.902 152 A HA -0.032 4.289 4.320 0.001 0.000 0.217 152 A C 1.823 179.269 177.584 -0.229 0.000 1.181 152 A CA 1.654 53.496 52.037 -0.325 0.000 0.623 152 A CB -1.092 17.595 19.000 -0.522 0.000 0.818 152 A HN 0.294 nan 8.150 nan 0.000 0.443 153 G N -0.622 108.042 108.800 -0.226 0.000 2.418 153 G HA2 0.272 4.233 3.960 0.001 0.000 0.276 153 G HA3 0.272 4.233 3.960 0.001 0.000 0.276 153 G C -0.089 174.697 174.900 -0.191 0.000 1.442 153 G CA 0.586 45.590 45.100 -0.160 0.000 1.066 153 G HN 0.480 nan 8.290 nan 0.000 0.553 154 D N -2.466 117.847 120.400 -0.145 0.000 2.563 154 D HA 0.166 4.807 4.640 0.001 0.000 0.256 154 D C 0.530 176.768 176.300 -0.103 0.000 1.400 154 D CA -0.399 53.523 54.000 -0.131 0.000 0.800 154 D CB 0.390 41.141 40.800 -0.082 0.000 1.145 154 D HN 0.196 nan 8.370 nan 0.000 0.501 155 R N 0.762 121.199 120.500 -0.105 0.000 2.500 155 R HA 0.627 4.967 4.340 0.001 0.000 0.277 155 R C -0.031 176.291 176.300 0.036 0.000 1.026 155 R CA -0.594 55.463 56.100 -0.072 0.000 1.058 155 R CB 1.131 31.343 30.300 -0.147 0.000 1.078 155 R HN -0.019 nan 8.270 nan 0.000 0.509 156 S N 1.276 117.005 115.700 0.048 0.000 2.589 156 S HA 0.000 4.471 4.470 0.001 0.000 0.265 156 S C 1.430 176.106 174.600 0.127 0.000 1.342 156 S CA -0.459 57.813 58.200 0.120 0.000 1.005 156 S CB 0.720 63.940 63.200 0.034 0.000 0.909 156 S HN 0.668 nan 8.310 nan 0.000 0.555 157 R N 1.223 121.739 120.500 0.027 0.000 2.189 157 R HA -0.025 4.316 4.340 0.001 0.000 0.218 157 R C 1.129 177.323 176.300 -0.177 0.000 1.074 157 R CA 1.035 56.973 56.100 -0.270 0.000 0.991 157 R CB -0.330 29.606 30.300 -0.606 0.000 0.883 157 R HN 0.679 nan 8.270 nan 0.000 0.457 158 E N 1.668 121.807 120.200 -0.102 0.000 2.511 158 E HA -0.133 4.217 4.350 0.001 0.000 0.196 158 E C 0.784 177.346 176.600 -0.063 0.000 1.066 158 E CA 0.613 56.963 56.400 -0.084 0.000 0.871 158 E CB 0.049 29.712 29.700 -0.063 0.000 0.863 158 E HN 0.631 nan 8.360 nan 0.000 0.520 159 Q N 0.167 119.930 119.800 -0.061 0.000 2.246 159 Q HA 0.220 4.560 4.340 0.001 0.000 0.222 159 Q C -0.097 175.871 176.000 -0.054 0.000 0.851 159 Q CA 0.018 55.783 55.803 -0.064 0.000 0.945 159 Q CB 1.677 30.351 28.738 -0.106 0.000 1.122 159 Q HN 0.023 nan 8.270 nan 0.000 0.508 160 V N 2.744 122.632 119.914 -0.042 0.000 2.311 160 V HA 0.348 4.468 4.120 0.001 0.000 0.275 160 V C -0.431 175.646 176.094 -0.029 0.000 1.022 160 V CA -0.141 62.152 62.300 -0.012 0.000 0.830 160 V CB 0.949 32.795 31.823 0.039 0.000 1.012 160 V HN 0.167 nan 8.190 nan 0.000 0.452 161 I N 4.550 125.121 120.570 0.003 0.000 2.448 161 I HA 0.445 4.615 4.170 0.001 0.000 0.281 161 I C 0.902 177.041 176.117 0.036 0.000 1.027 161 I CA -0.455 60.846 61.300 0.001 0.000 1.111 161 I CB 1.773 39.779 38.000 0.010 0.000 1.236 161 I HN 0.634 nan 8.210 nan 0.000 0.452 162 G N 5.089 113.900 108.800 0.018 0.000 2.441 162 G HA2 0.267 4.228 3.960 0.001 0.000 0.243 162 G HA3 0.267 4.228 3.960 0.001 0.000 0.243 162 G C -1.046 173.891 174.900 0.062 0.000 1.281 162 G CA -0.053 45.075 45.100 0.047 0.000 0.854 162 G HN 0.486 nan 8.290 nan 0.000 0.560 163 F N 2.023 121.941 119.950 -0.054 0.000 2.422 163 F HA 0.649 5.177 4.527 0.001 0.000 0.333 163 F C 0.823 176.487 175.800 -0.226 0.000 1.095 163 F CA 0.689 58.631 58.000 -0.097 0.000 1.038 163 F CB 2.125 41.084 39.000 -0.068 0.000 1.156 163 F HN 0.748 nan 8.300 nan 0.000 0.483 164 G N 2.929 110.998 108.800 -1.217 0.000 4.426 164 G HA2 -0.038 3.922 3.960 0.001 0.000 0.182 164 G HA3 -0.038 3.922 3.960 0.001 0.000 0.182 164 G C 1.220 175.610 174.900 -0.849 0.000 1.373 164 G CA 0.244 44.585 45.100 -1.266 0.000 0.879 164 G HN 1.123 nan 8.290 nan 0.000 0.294 165 G N 1.291 109.795 108.800 -0.494 0.000 2.574 165 G HA2 -0.291 3.669 3.960 0.001 0.000 0.220 165 G HA3 -0.291 3.669 3.960 0.001 0.000 0.220 165 G C 1.743 176.470 174.900 -0.289 0.000 1.173 165 G CA 2.429 47.358 45.100 -0.286 0.000 0.772 165 G HN 0.729 nan 8.290 nan 0.000 0.585 166 R N 0.379 120.641 120.500 -0.396 0.000 2.103 166 R HA -0.076 4.264 4.340 0.001 0.000 0.242 166 R C 2.374 178.563 176.300 -0.185 0.000 1.142 166 R CA 1.881 57.841 56.100 -0.234 0.000 0.960 166 R CB -0.928 29.292 30.300 -0.134 0.000 0.858 166 R HN 0.428 nan 8.270 nan 0.000 0.439 167 L N 0.308 121.294 121.223 -0.396 0.000 2.072 167 L HA 0.008 4.348 4.340 0.001 0.000 0.205 167 L C 1.237 178.096 176.870 -0.019 0.000 1.079 167 L CA 1.972 56.767 54.840 -0.075 0.000 0.752 167 L CB -0.734 41.345 42.059 0.034 0.000 0.906 167 L HN 0.126 nan 8.230 nan 0.000 0.436 168 D N -0.318 120.035 120.400 -0.078 0.000 2.104 168 D HA -0.168 4.473 4.640 0.001 0.000 0.194 168 D C 2.227 178.556 176.300 0.048 0.000 0.994 168 D CA 1.726 55.732 54.000 0.010 0.000 0.830 168 D CB -0.200 40.590 40.800 -0.016 0.000 0.959 168 D HN 0.387 nan 8.370 nan 0.000 0.452 169 S N 0.588 116.307 115.700 0.031 0.000 2.368 169 S HA -0.121 4.350 4.470 0.001 0.000 0.225 169 S C 2.132 176.834 174.600 0.170 0.000 1.030 169 S CA 1.025 59.302 58.200 0.128 0.000 0.999 169 S CB -0.280 62.978 63.200 0.096 0.000 0.844 169 S HN 0.383 nan 8.310 nan 0.000 0.459 170 A N 2.551 125.438 122.820 0.111 0.000 1.873 170 A HA -0.200 4.121 4.320 0.001 0.000 0.218 170 A C 2.189 179.872 177.584 0.166 0.000 1.193 170 A CA 1.544 53.651 52.037 0.116 0.000 0.629 170 A CB -0.596 18.460 19.000 0.093 0.000 0.826 170 A HN 0.416 nan 8.150 nan 0.000 0.447 171 R N -2.036 118.567 120.500 0.172 0.000 2.094 171 R HA -0.173 4.167 4.340 0.001 0.000 0.239 171 R C 2.024 178.492 176.300 0.281 0.000 1.137 171 R CA 1.650 57.880 56.100 0.217 0.000 0.943 171 R CB -0.776 29.629 30.300 0.174 0.000 0.850 171 R HN 0.551 nan 8.270 nan 0.000 0.433 172 F N 2.123 122.110 119.950 0.061 0.000 2.154 172 F HA -0.214 4.314 4.527 0.001 0.000 0.301 172 F C 2.244 178.072 175.800 0.048 0.000 1.087 172 F CA 1.539 59.550 58.000 0.019 0.000 1.274 172 F CB -0.199 38.774 39.000 -0.045 0.000 1.009 172 F HN -0.092 nan 8.300 nan 0.000 0.485 173 R N -1.768 118.781 120.500 0.082 0.000 2.073 173 R HA -0.200 4.141 4.340 0.001 0.000 0.229 173 R C 2.192 178.516 176.300 0.038 0.000 1.120 173 R CA 1.597 57.687 56.100 -0.018 0.000 0.967 173 R CB -1.059 29.271 30.300 0.050 0.000 0.862 173 R HN 0.406 nan 8.270 nan 0.000 0.436 174 Y N 1.980 122.293 120.300 0.022 0.000 2.145 174 Y HA -0.242 4.309 4.550 0.001 0.000 0.286 174 Y C 2.170 178.090 175.900 0.035 0.000 1.145 174 Y CA 1.630 59.751 58.100 0.035 0.000 1.148 174 Y CB -0.361 38.131 38.460 0.054 0.000 0.981 174 Y HN -0.129 nan 8.280 nan 0.000 0.507 175 V N -1.150 118.733 119.914 -0.052 0.000 2.490 175 V HA -0.253 3.867 4.120 0.001 0.000 0.250 175 V C 2.315 178.325 176.094 -0.140 0.000 1.061 175 V CA 1.854 64.076 62.300 -0.128 0.000 1.064 175 V CB -1.234 30.624 31.823 0.057 0.000 0.670 175 V HN 0.481 nan 8.190 nan 0.000 0.461 176 L N 1.655 122.804 121.223 -0.123 0.000 2.017 176 L HA -0.143 4.197 4.340 0.001 0.000 0.208 176 L C 3.005 179.929 176.870 0.091 0.000 1.073 176 L CA 2.080 56.899 54.840 -0.035 0.000 0.745 176 L CB -0.547 41.418 42.059 -0.156 0.000 0.894 176 L HN 0.615 nan 8.230 nan 0.000 0.432 177 S N -1.330 114.361 115.700 -0.015 0.000 2.419 177 S HA -0.161 4.309 4.470 0.001 0.000 0.233 177 S C 1.714 176.293 174.600 -0.036 0.000 1.016 177 S CA 0.844 59.051 58.200 0.012 0.000 0.974 177 S CB -0.289 62.894 63.200 -0.029 0.000 0.786 177 S HN 0.403 nan 8.310 nan 0.000 0.492 178 E N 1.228 121.318 120.200 -0.183 0.000 2.158 178 E HA -0.007 4.343 4.350 0.001 0.000 0.191 178 E C 1.302 177.829 176.600 -0.121 0.000 0.982 178 E CA 0.678 56.952 56.400 -0.210 0.000 0.823 178 E CB -0.074 29.398 29.700 -0.379 0.000 0.766 178 E HN 0.732 nan 8.360 nan 0.000 0.468 179 E N -1.174 118.948 120.200 -0.131 0.000 2.405 179 E HA 0.084 4.434 4.350 0.001 0.000 0.214 179 E C -0.146 176.247 176.600 -0.345 0.000 1.101 179 E CA -0.193 56.082 56.400 -0.207 0.000 1.254 179 E CB 0.049 29.598 29.700 -0.253 0.000 1.240 179 E HN 0.097 nan 8.360 nan 0.000 0.439 180 F N -0.625 119.308 119.950 -0.029 0.000 2.964 180 F HA 0.072 4.599 4.527 0.000 0.000 0.371 180 F C 0.228 176.013 175.800 -0.024 0.000 1.026 180 F CA -0.458 57.532 58.000 -0.016 0.000 1.106 180 F CB 0.990 39.983 39.000 -0.011 0.000 1.135 180 F HN -0.006 nan 8.300 nan 0.000 0.557 181 D N 2.080 122.554 120.400 0.124 0.000 2.689 181 D HA -0.187 4.454 4.640 0.001 0.000 0.237 181 D C -0.334 176.010 176.300 0.073 0.000 1.148 181 D CA 0.858 54.899 54.000 0.068 0.000 0.656 181 D CB -0.749 40.081 40.800 0.049 0.000 1.050 181 D HN 0.296 nan 8.370 nan 0.000 0.426 182 A N 0.488 123.356 122.820 0.080 0.000 2.355 182 A HA 0.757 5.077 4.320 0.001 0.000 0.324 182 A C -2.519 175.081 177.584 0.026 0.000 1.117 182 A CA -1.388 50.673 52.037 0.040 0.000 0.785 182 A CB 1.381 20.388 19.000 0.011 0.000 1.254 182 A HN 0.090 nan 8.150 nan 0.000 0.453 183 P HA 0.071 nan 4.420 nan 0.000 0.267 183 P C 0.989 178.301 177.300 0.021 0.000 1.205 183 P CA -0.068 63.045 63.100 0.023 0.000 0.765 183 P CB 0.891 32.601 31.700 0.016 0.000 0.828 184 V N 3.584 123.521 119.914 0.040 0.000 2.568 184 V HA -0.237 3.884 4.120 0.001 0.000 0.253 184 V C 1.598 177.709 176.094 0.028 0.000 1.072 184 V CA 1.940 64.267 62.300 0.045 0.000 1.084 184 V CB -0.659 31.221 31.823 0.095 0.000 0.676 184 V HN 0.529 nan 8.190 nan 0.000 0.469 185 Q N -0.424 119.390 119.800 0.023 0.000 2.444 185 Q HA 0.056 4.396 4.340 0.001 0.000 0.206 185 Q C 0.659 176.661 176.000 0.003 0.000 0.948 185 Q CA 0.242 56.054 55.803 0.016 0.000 0.946 185 Q CB -0.052 28.697 28.738 0.018 0.000 1.027 185 Q HN 0.626 nan 8.270 nan 0.000 0.513 186 N N 0.227 118.923 118.700 -0.007 0.000 2.251 186 N HA 0.089 4.829 4.740 0.001 0.000 0.217 186 N C -0.796 174.686 175.510 -0.046 0.000 1.124 186 N CA 0.168 53.203 53.050 -0.025 0.000 0.843 186 N CB 1.298 39.767 38.487 -0.030 0.000 1.024 186 N HN -0.088 nan 8.380 nan 0.000 0.501 187 V N 0.941 120.835 119.914 -0.033 0.000 2.443 187 V HA 0.289 4.410 4.120 0.001 0.000 0.293 187 V C -0.332 175.744 176.094 -0.030 0.000 1.021 187 V CA -0.742 61.527 62.300 -0.051 0.000 0.848 187 V CB 2.129 33.925 31.823 -0.045 0.000 0.998 187 V HN -0.014 nan 8.190 nan 0.000 0.424 188 E N 2.907 123.088 120.200 -0.033 0.000 2.133 188 E HA 0.703 5.053 4.350 0.001 0.000 0.274 188 E C 0.157 176.761 176.600 0.007 0.000 0.930 188 E CA -0.175 56.227 56.400 0.003 0.000 0.770 188 E CB 2.013 31.718 29.700 0.008 0.000 1.104 188 E HN 0.871 nan 8.360 nan 0.000 0.403 189 G N 1.661 110.488 108.800 0.044 0.000 2.706 189 G HA2 0.553 4.513 3.960 0.001 0.000 0.297 189 G HA3 0.553 4.513 3.960 0.001 0.000 0.297 189 G C -0.830 174.253 174.900 0.306 0.000 1.403 189 G CA -0.356 44.810 45.100 0.110 0.000 0.954 189 G HN 0.344 nan 8.290 nan 0.000 0.500 190 T N 0.868 115.666 114.554 0.406 0.000 2.906 190 T HA 0.660 5.011 4.350 0.001 0.000 0.295 190 T C -0.664 174.092 174.700 0.093 0.000 1.075 190 T CA -0.368 61.904 62.100 0.287 0.000 1.005 190 T CB 1.464 70.545 68.868 0.354 0.000 1.136 190 T HN 0.394 nan 8.240 nan 0.000 0.498 191 I N 3.468 124.012 120.570 -0.044 0.000 2.497 191 I HA 0.367 4.538 4.170 0.001 0.000 0.284 191 I C -0.700 175.324 176.117 -0.154 0.000 1.060 191 I CA -0.633 60.536 61.300 -0.219 0.000 1.071 191 I CB 1.408 39.206 38.000 -0.336 0.000 1.216 191 I HN 0.367 nan 8.210 nan 0.000 0.442 192 L N 4.802 125.929 121.223 -0.160 0.000 2.805 192 L HA 0.944 5.284 4.340 0.001 0.000 0.242 192 L C 1.098 177.876 176.870 -0.153 0.000 1.180 192 L CA -0.363 54.388 54.840 -0.148 0.000 1.001 192 L CB 0.534 42.481 42.059 -0.186 0.000 1.864 192 L HN 0.759 nan 8.230 nan 0.000 0.551 193 G N -0.297 108.426 108.800 -0.128 0.000 2.484 193 G HA2 -0.196 3.765 3.960 0.001 0.000 0.225 193 G HA3 -0.196 3.765 3.960 0.001 0.000 0.225 193 G C -0.640 174.162 174.900 -0.163 0.000 1.250 193 G CA -0.174 44.755 45.100 -0.285 0.000 0.926 193 G HN 0.725 nan 8.290 nan 0.000 0.581 194 E N 0.173 120.253 120.200 -0.200 0.000 2.283 194 E HA 0.357 4.707 4.350 0.001 0.000 0.278 194 E C 0.210 176.794 176.600 -0.027 0.000 1.027 194 E CA -0.524 55.822 56.400 -0.090 0.000 0.843 194 E CB 0.634 30.258 29.700 -0.128 0.000 1.062 194 E HN 0.631 nan 8.360 nan 0.000 0.401 195 H N 3.405 122.435 119.070 -0.067 0.000 3.383 195 H HA 0.221 4.777 4.556 0.001 0.000 0.283 195 H C -0.026 175.271 175.328 -0.050 0.000 1.218 195 H CA 0.676 56.683 56.048 -0.068 0.000 1.223 195 H CB -0.438 29.289 29.762 -0.058 0.000 1.352 195 H HN 0.548 nan 8.280 nan 0.000 0.654 196 G N -0.848 107.840 108.800 -0.188 0.000 3.321 196 G HA2 -0.002 3.959 3.960 0.001 0.000 0.169 196 G HA3 -0.002 3.959 3.960 0.001 0.000 0.169 196 G C 0.290 175.105 174.900 -0.143 0.000 1.153 196 G CA 0.025 45.004 45.100 -0.202 0.000 1.007 196 G HN 0.302 nan 8.290 nan 0.000 0.668 197 D N 0.719 121.051 120.400 -0.113 0.000 2.120 197 D HA 0.038 4.678 4.640 0.001 0.000 0.202 197 D C 2.271 178.507 176.300 -0.107 0.000 0.972 197 D CA 1.139 55.081 54.000 -0.095 0.000 0.837 197 D CB -0.162 40.592 40.800 -0.077 0.000 0.989 197 D HN 0.318 nan 8.370 nan 0.000 0.469 198 A N 2.192 124.936 122.820 -0.125 0.000 2.190 198 A HA -0.039 4.282 4.320 0.001 0.000 0.226 198 A C 0.766 178.234 177.584 -0.195 0.000 1.402 198 A CA 0.047 51.986 52.037 -0.164 0.000 1.288 198 A CB -1.250 17.635 19.000 -0.192 0.000 0.833 198 A HN 0.307 nan 8.150 nan 0.000 0.564 199 Q N -1.268 118.438 119.800 -0.157 0.000 2.471 199 Q HA 0.481 4.822 4.340 0.001 0.000 0.223 199 Q C -0.715 175.177 176.000 -0.180 0.000 1.045 199 Q CA -0.428 55.275 55.803 -0.167 0.000 0.956 199 Q CB 0.891 29.542 28.738 -0.145 0.000 1.249 199 Q HN 0.103 nan 8.270 nan 0.000 0.549 200 V N 1.609 121.405 119.914 -0.197 0.000 2.462 200 V HA 0.278 4.399 4.120 0.001 0.000 0.257 200 V C -2.436 173.539 176.094 -0.198 0.000 0.944 200 V CA -1.573 60.623 62.300 -0.173 0.000 0.903 200 V CB 0.784 32.487 31.823 -0.200 0.000 1.128 200 V HN 0.717 nan 8.190 nan 0.000 0.486 201 P HA 0.100 nan 4.420 nan 0.000 0.271 201 P C 0.071 177.155 177.300 -0.361 0.000 1.233 201 P CA 0.297 63.022 63.100 -0.626 0.000 0.764 201 P CB 0.871 32.022 31.700 -0.914 0.000 0.825 202 V N 5.560 125.345 119.914 -0.214 0.000 2.096 202 V HA 0.064 4.184 4.120 0.001 0.000 0.259 202 V C 1.004 177.200 176.094 0.170 0.000 1.420 202 V CA 0.276 62.632 62.300 0.093 0.000 1.336 202 V CB -1.579 30.390 31.823 0.244 0.000 1.394 202 V HN 0.489 nan 8.190 nan 0.000 0.494 203 F N 1.811 121.912 119.950 0.251 0.000 2.293 203 F HA -0.171 4.357 4.527 0.001 0.000 0.300 203 F C 2.661 178.660 175.800 0.331 0.000 1.086 203 F CA 1.493 59.667 58.000 0.290 0.000 1.375 203 F CB -0.417 38.681 39.000 0.163 0.000 1.045 203 F HN 0.580 nan 8.300 nan 0.000 0.516 204 S N 0.275 116.226 115.700 0.419 0.000 2.353 204 S HA -0.210 4.261 4.470 0.001 0.000 0.222 204 S C 1.759 176.487 174.600 0.214 0.000 1.035 204 S CA 1.107 59.476 58.200 0.283 0.000 1.025 204 S CB -0.448 62.885 63.200 0.222 0.000 0.902 204 S HN 0.230 nan 8.310 nan 0.000 0.440 205 K N 1.559 122.070 120.400 0.186 0.000 2.505 205 K HA 0.335 4.656 4.320 0.001 0.000 0.192 205 K C 0.002 176.665 176.600 0.105 0.000 1.025 205 K CA -0.087 56.249 56.287 0.082 0.000 1.086 205 K CB -0.490 32.004 32.500 -0.010 0.000 0.840 205 K HN 0.323 nan 8.250 nan 0.000 0.514 206 V N 1.801 121.839 119.914 0.207 0.000 2.529 206 V HA 0.007 4.128 4.120 0.001 0.000 0.292 206 V C 0.532 176.679 176.094 0.089 0.000 1.028 206 V CA 0.110 62.521 62.300 0.185 0.000 1.074 206 V CB 0.984 33.018 31.823 0.352 0.000 0.958 206 V HN 0.096 nan 8.190 nan 0.000 0.481 207 S N 4.017 119.718 115.700 0.001 0.000 2.500 207 S HA 0.776 5.246 4.470 0.001 0.000 0.301 207 S C -0.885 173.635 174.600 -0.133 0.000 1.092 207 S CA -0.517 57.644 58.200 -0.066 0.000 1.030 207 S CB 1.661 64.828 63.200 -0.056 0.000 1.031 207 S HN 0.461 nan 8.310 nan 0.000 0.483 208 V N 4.420 124.205 119.914 -0.215 0.000 2.569 208 V HA 0.340 4.460 4.120 0.001 0.000 0.301 208 V C -0.241 175.726 176.094 -0.212 0.000 1.044 208 V CA -0.633 61.496 62.300 -0.284 0.000 0.874 208 V CB 1.663 33.117 31.823 -0.615 0.000 1.002 208 V HN 1.027 nan 8.190 nan 0.000 0.424 209 D N 2.096 122.413 120.400 -0.139 0.000 2.984 209 D HA -0.223 4.417 4.640 0.001 0.000 0.180 209 D C 0.479 176.727 176.300 -0.087 0.000 1.316 209 D CA 2.462 56.405 54.000 -0.095 0.000 0.991 209 D CB -0.633 40.113 40.800 -0.090 0.000 0.957 209 D HN 0.847 nan 8.370 nan 0.000 0.469 210 T N -1.010 113.479 114.554 -0.108 0.000 2.998 210 T HA -0.035 4.315 4.350 0.001 0.000 0.408 210 T C -1.863 172.760 174.700 -0.129 0.000 1.548 210 T CA -0.534 61.494 62.100 -0.120 0.000 0.963 210 T CB 0.454 69.229 68.868 -0.156 0.000 1.711 210 T HN -0.051 nan 8.240 nan 0.000 0.460 211 D N 4.018 124.357 120.400 -0.102 0.000 2.540 211 D HA 0.296 4.936 4.640 0.001 0.000 0.251 211 D C -1.579 174.655 176.300 -0.109 0.000 1.159 211 D CA -0.953 52.999 54.000 -0.081 0.000 0.974 211 D CB 1.021 41.793 40.800 -0.046 0.000 0.996 211 D HN 0.235 nan 8.370 nan 0.000 0.512 220 F N 1.138 121.080 119.950 -0.014 0.000 2.434 220 F HA 0.244 4.771 4.527 0.001 0.000 0.355 220 F C 0.906 176.616 175.800 -0.150 0.000 1.115 220 F CA -0.626 57.321 58.000 -0.089 0.000 1.010 220 F CB 1.769 40.660 39.000 -0.181 0.000 1.234 220 F HN 0.231 nan 8.300 nan 0.000 0.439 221 S N 2.068 117.797 115.700 0.048 0.000 2.554 221 S HA 0.080 4.550 4.470 0.001 0.000 0.290 221 S C 1.608 176.167 174.600 -0.069 0.000 1.309 221 S CA 0.359 58.549 58.200 -0.016 0.000 1.047 221 S CB 0.839 64.031 63.200 -0.013 0.000 0.828 221 S HN 0.913 nan 8.310 nan 0.000 0.509 222 G N 2.816 111.558 108.800 -0.096 0.000 2.448 222 G HA2 -0.154 3.806 3.960 0.001 0.000 0.219 222 G HA3 -0.154 3.806 3.960 0.001 0.000 0.219 222 G C 1.071 175.901 174.900 -0.117 0.000 1.127 222 G CA 0.873 45.888 45.100 -0.142 0.000 0.766 222 G HN 0.859 nan 8.290 nan 0.000 0.552 223 D N 0.695 121.051 120.400 -0.074 0.000 2.103 223 D HA -0.067 4.574 4.640 0.001 0.000 0.199 223 D C 2.261 178.524 176.300 -0.063 0.000 0.978 223 D CA 0.844 54.811 54.000 -0.055 0.000 0.829 223 D CB -0.122 40.657 40.800 -0.035 0.000 0.981 223 D HN 0.409 nan 8.370 nan 0.000 0.464 224 E N 1.402 121.573 120.200 -0.047 0.000 2.086 224 E HA -0.216 4.134 4.350 0.001 0.000 0.200 224 E C 2.104 178.645 176.600 -0.099 0.000 1.012 224 E CA 1.142 57.532 56.400 -0.017 0.000 0.812 224 E CB -0.002 29.750 29.700 0.087 0.000 0.743 224 E HN 0.247 nan 8.360 nan 0.000 0.453 225 K N 0.705 120.947 120.400 -0.264 0.000 2.001 225 K HA -0.243 4.078 4.320 0.001 0.000 0.214 225 K C 2.284 178.769 176.600 -0.192 0.000 1.050 225 K CA 1.604 57.565 56.287 -0.544 0.000 0.934 225 K CB -0.232 31.764 32.500 -0.840 0.000 0.718 225 K HN 0.144 nan 8.250 nan 0.000 0.443 226 E N 0.849 120.973 120.200 -0.128 0.000 2.171 226 E HA -0.312 4.039 4.350 0.001 0.000 0.197 226 E C 2.135 178.731 176.600 -0.008 0.000 0.997 226 E CA 1.378 57.755 56.400 -0.038 0.000 0.810 226 E CB 0.107 29.786 29.700 -0.036 0.000 0.738 226 E HN 0.160 nan 8.360 nan 0.000 0.467 227 Q N 0.741 120.528 119.800 -0.022 0.000 1.942 227 Q HA -0.151 4.190 4.340 0.001 0.000 0.203 227 Q C 2.285 178.300 176.000 0.024 0.000 0.987 227 Q CA 1.881 57.681 55.803 -0.005 0.000 0.844 227 Q CB -0.595 28.131 28.738 -0.019 0.000 0.911 227 Q HN 0.394 nan 8.270 nan 0.000 0.423 228 L N -0.040 121.206 121.223 0.038 0.000 1.997 228 L HA -0.275 4.066 4.340 0.001 0.000 0.216 228 L C 2.486 179.444 176.870 0.147 0.000 1.074 228 L CA 1.396 56.297 54.840 0.101 0.000 0.763 228 L CB -0.752 41.410 42.059 0.171 0.000 0.890 228 L HN 0.317 nan 8.230 nan 0.000 0.434 229 L N -0.482 120.845 121.223 0.173 0.000 2.089 229 L HA -0.233 4.108 4.340 0.001 0.000 0.213 229 L C 2.607 179.527 176.870 0.084 0.000 1.079 229 L CA 1.525 56.450 54.840 0.142 0.000 0.758 229 L CB -1.248 40.888 42.059 0.129 0.000 0.891 229 L HN 0.433 nan 8.230 nan 0.000 0.433 230 G N -0.454 108.383 108.800 0.062 0.000 2.414 230 G HA2 -0.239 3.722 3.960 0.001 0.000 0.215 230 G HA3 -0.239 3.722 3.960 0.001 0.000 0.215 230 G C 1.133 176.064 174.900 0.051 0.000 1.188 230 G CA 0.754 45.880 45.100 0.043 0.000 0.783 230 G HN 0.303 nan 8.290 nan 0.000 0.537 231 D N 0.262 120.695 120.400 0.056 0.000 2.123 231 D HA -0.114 4.526 4.640 0.001 0.000 0.196 231 D C 2.401 178.755 176.300 0.090 0.000 0.992 231 D CA 0.709 54.745 54.000 0.060 0.000 0.833 231 D CB -0.382 40.443 40.800 0.041 0.000 0.954 231 D HN 0.217 nan 8.370 nan 0.000 0.455 232 L N 1.142 122.434 121.223 0.114 0.000 1.970 232 L HA -0.228 4.112 4.340 0.001 0.000 0.212 232 L C 2.315 179.243 176.870 0.098 0.000 1.071 232 L CA 1.875 56.797 54.840 0.137 0.000 0.751 232 L CB -1.163 40.992 42.059 0.161 0.000 0.889 232 L HN -0.112 nan 8.230 nan 0.000 0.432 233 Q N 0.138 119.979 119.800 0.069 0.000 2.096 233 Q HA -0.291 4.050 4.340 0.001 0.000 0.208 233 Q C 2.208 178.237 176.000 0.047 0.000 0.993 233 Q CA 2.471 58.301 55.803 0.044 0.000 0.862 233 Q CB -0.496 28.261 28.738 0.030 0.000 0.915 233 Q HN 0.695 nan 8.270 nan 0.000 0.416 234 E N -0.927 119.305 120.200 0.052 0.000 2.013 234 E HA -0.236 4.114 4.350 0.001 0.000 0.202 234 E C 1.985 178.625 176.600 0.065 0.000 1.018 234 E CA 1.539 57.970 56.400 0.051 0.000 0.834 234 E CB -0.557 29.174 29.700 0.051 0.000 0.770 234 E HN 0.386 nan 8.360 nan 0.000 0.459 235 S N -0.356 115.401 115.700 0.095 0.000 2.380 235 S HA -0.273 4.198 4.470 0.001 0.000 0.229 235 S C 1.985 176.638 174.600 0.088 0.000 1.043 235 S CA 1.662 59.935 58.200 0.121 0.000 1.038 235 S CB -0.501 62.826 63.200 0.211 0.000 0.872 235 S HN 0.475 nan 8.310 nan 0.000 0.456 236 A N 0.817 123.687 122.820 0.084 0.000 1.892 236 A HA -0.135 4.185 4.320 0.001 0.000 0.218 236 A C 2.154 179.761 177.584 0.038 0.000 1.188 236 A CA 2.094 54.168 52.037 0.062 0.000 0.631 236 A CB -0.726 18.308 19.000 0.057 0.000 0.822 236 A HN 0.557 nan 8.150 nan 0.000 0.447 237 M N 0.056 119.676 119.600 0.033 0.000 2.213 237 M HA -0.104 4.376 4.480 0.001 0.000 0.263 237 M C 1.162 177.473 176.300 0.018 0.000 1.062 237 M CA 1.319 56.631 55.300 0.019 0.000 1.105 237 M CB -0.787 31.823 32.600 0.017 0.000 1.385 237 M HN 0.377 nan 8.290 nan 0.000 0.417 238 D N -0.785 119.632 120.400 0.028 0.000 2.190 238 D HA -0.136 4.504 4.640 0.001 0.000 0.200 238 D C 2.011 178.316 176.300 0.009 0.000 0.992 238 D CA 1.164 55.178 54.000 0.024 0.000 0.854 238 D CB -0.184 40.640 40.800 0.040 0.000 0.936 238 D HN 0.212 nan 8.370 nan 0.000 0.462 239 V N 0.668 120.585 119.914 0.005 0.000 2.261 239 V HA -0.170 3.950 4.120 0.001 0.000 0.235 239 V C 2.471 178.550 176.094 -0.024 0.000 1.044 239 V CA 0.808 63.098 62.300 -0.017 0.000 1.007 239 V CB -0.578 31.236 31.823 -0.014 0.000 0.647 239 V HN 0.024 nan 8.190 nan 0.000 0.462 240 I N 0.146 120.707 120.570 -0.015 0.000 2.147 240 I HA -0.312 3.858 4.170 0.001 0.000 0.245 240 I C 2.534 178.639 176.117 -0.020 0.000 1.059 240 I CA 1.932 63.221 61.300 -0.018 0.000 1.320 240 I CB -0.451 37.544 38.000 -0.009 0.000 1.021 240 I HN 0.421 nan 8.210 nan 0.000 0.415 241 E N 0.232 120.425 120.200 -0.012 0.000 2.034 241 E HA -0.019 4.331 4.350 0.001 0.000 0.192 241 E C 2.357 178.950 176.600 -0.012 0.000 0.963 241 E CA 0.814 57.209 56.400 -0.010 0.000 0.831 241 E CB -0.342 29.357 29.700 -0.003 0.000 0.801 241 E HN 0.465 nan 8.360 nan 0.000 0.463 242 R N 0.914 121.410 120.500 -0.007 0.000 2.235 242 R HA 0.014 4.354 4.340 0.001 0.000 0.213 242 R C 2.268 178.560 176.300 -0.013 0.000 1.059 242 R CA 0.734 56.831 56.100 -0.005 0.000 0.997 242 R CB 0.113 30.415 30.300 0.004 0.000 0.884 242 R HN 0.030 nan 8.270 nan 0.000 0.462 243 K N -0.789 119.597 120.400 -0.024 0.000 2.262 243 K HA 0.019 4.339 4.320 0.001 0.000 0.200 243 K C 1.045 177.613 176.600 -0.053 0.000 1.058 243 K CA 1.121 57.383 56.287 -0.042 0.000 0.974 243 K CB 0.608 33.070 32.500 -0.064 0.000 0.910 243 K HN 0.183 nan 8.250 nan 0.000 0.484 244 G N 0.252 109.021 108.800 -0.051 0.000 2.232 244 G HA2 -0.189 3.771 3.960 0.001 0.000 0.226 244 G HA3 -0.189 3.771 3.960 0.001 0.000 0.226 244 G C -0.065 174.795 174.900 -0.066 0.000 0.996 244 G CA 0.157 45.227 45.100 -0.050 0.000 0.626 244 G HN 0.670 nan 8.290 nan 0.000 0.509 245 A N -0.067 122.694 122.820 -0.097 0.000 2.393 245 A HA 0.787 5.107 4.320 0.001 0.000 0.306 245 A C -0.176 177.318 177.584 -0.150 0.000 1.050 245 A CA 0.409 52.371 52.037 -0.125 0.000 0.724 245 A CB 1.395 20.296 19.000 -0.165 0.000 1.248 245 A HN 0.708 nan 8.150 nan 0.000 0.424 246 T N 2.371 116.856 114.554 -0.116 0.000 2.811 246 T HA 0.336 4.686 4.350 0.001 0.000 0.309 246 T C 0.534 175.145 174.700 -0.149 0.000 1.005 246 T CA 0.103 62.145 62.100 -0.097 0.000 0.955 246 T CB 0.831 69.692 68.868 -0.012 0.000 0.970 246 T HN 0.802 nan 8.240 nan 0.000 0.496 247 E N 2.097 122.139 120.200 -0.263 0.000 2.694 247 E HA 0.162 4.512 4.350 0.001 0.000 0.224 247 E C 1.075 177.615 176.600 -0.099 0.000 1.068 247 E CA -0.366 55.804 56.400 -0.384 0.000 1.043 247 E CB 0.167 29.270 29.700 -0.995 0.000 2.367 247 E HN 0.704 nan 8.360 nan 0.000 0.565 248 W N 1.160 122.464 121.300 0.007 0.000 2.289 248 W HA -0.237 4.423 4.660 0.001 0.000 0.331 248 W C 2.169 178.703 176.519 0.026 0.000 1.283 248 W CA 0.503 57.858 57.345 0.015 0.000 1.252 248 W CB -0.921 28.542 29.460 0.005 0.000 1.153 248 W HN 0.433 nan 8.180 nan 0.000 0.467 249 G N 1.209 110.165 108.800 0.260 0.000 2.681 249 G HA2 -0.320 3.640 3.960 0.001 0.000 0.220 249 G HA3 -0.320 3.640 3.960 0.001 0.000 0.220 249 G C -0.848 174.180 174.900 0.213 0.000 1.210 249 G CA 1.949 47.163 45.100 0.190 0.000 0.783 249 G HN 0.213 nan 8.290 nan 0.000 0.609 250 P HA 0.073 nan 4.420 nan 0.000 0.215 250 P C 2.237 179.481 177.300 -0.093 0.000 1.157 250 P CA 1.943 65.098 63.100 0.092 0.000 0.859 250 P CB -0.295 31.395 31.700 -0.017 0.000 0.786 251 A N 0.147 122.971 122.820 0.007 0.000 1.873 251 A HA -0.274 4.046 4.320 0.001 0.000 0.218 251 A C 2.466 180.082 177.584 0.053 0.000 1.193 251 A CA 2.402 54.456 52.037 0.028 0.000 0.629 251 A CB -1.304 17.805 19.000 0.182 0.000 0.826 251 A HN -0.013 nan 8.150 nan 0.000 0.447 252 R N -0.166 120.406 120.500 0.120 0.000 2.082 252 R HA -0.089 4.251 4.340 0.001 0.000 0.234 252 R C 2.220 178.598 176.300 0.131 0.000 1.136 252 R CA 2.188 58.353 56.100 0.108 0.000 0.935 252 R CB -1.515 28.845 30.300 0.100 0.000 0.842 252 R HN 0.401 nan 8.270 nan 0.000 0.430 253 G N -0.750 108.163 108.800 0.189 0.000 2.498 253 G HA2 -0.145 3.815 3.960 0.001 0.000 0.219 253 G HA3 -0.145 3.815 3.960 0.001 0.000 0.219 253 G C 1.314 176.424 174.900 0.351 0.000 1.119 253 G CA 0.945 46.244 45.100 0.331 0.000 0.766 253 G HN 0.251 nan 8.290 nan 0.000 0.552 254 V N 1.346 121.293 119.914 0.055 0.000 2.256 254 V HA -0.027 4.094 4.120 0.001 0.000 0.240 254 V C 3.256 179.363 176.094 0.021 0.000 1.036 254 V CA 1.708 63.961 62.300 -0.079 0.000 1.008 254 V CB -1.078 30.553 31.823 -0.320 0.000 0.648 254 V HN 0.435 nan 8.190 nan 0.000 0.453 255 A N 0.007 122.838 122.820 0.018 0.000 1.906 255 A HA -0.433 3.887 4.320 0.001 0.000 0.222 255 A C 2.105 179.727 177.584 0.062 0.000 1.282 255 A CA 3.128 55.182 52.037 0.028 0.000 0.675 255 A CB -1.197 17.823 19.000 0.033 0.000 0.838 255 A HN 0.791 nan 8.150 nan 0.000 0.469 256 H N -0.759 118.324 119.070 0.021 0.000 2.265 256 H HA -0.121 4.436 4.556 0.001 0.000 0.295 256 H C 2.103 177.454 175.328 0.038 0.000 1.084 256 H CA 2.472 58.541 56.048 0.034 0.000 1.261 256 H CB -0.349 29.456 29.762 0.071 0.000 1.360 256 H HN 0.473 nan 8.280 nan 0.000 0.487 257 M N -0.808 118.827 119.600 0.058 0.000 2.106 257 M HA -0.210 4.270 4.480 0.001 0.000 0.259 257 M C 2.395 178.667 176.300 -0.046 0.000 1.068 257 M CA 1.656 56.952 55.300 -0.007 0.000 1.100 257 M CB -0.218 32.455 32.600 0.123 0.000 1.351 257 M HN 0.191 nan 8.290 nan 0.000 0.404 258 V N 0.262 120.162 119.914 -0.023 0.000 2.343 258 V HA -0.272 3.849 4.120 0.001 0.000 0.247 258 V C 2.223 178.266 176.094 -0.085 0.000 1.051 258 V CA 2.232 64.510 62.300 -0.036 0.000 1.036 258 V CB -0.791 31.017 31.823 -0.025 0.000 0.654 258 V HN 0.545 nan 8.190 nan 0.000 0.451 259 E N 0.236 120.358 120.200 -0.129 0.000 2.106 259 E HA -0.175 4.176 4.350 0.001 0.000 0.192 259 E C 2.204 178.670 176.600 -0.222 0.000 0.984 259 E CA 1.152 57.414 56.400 -0.229 0.000 0.806 259 E CB -0.196 29.365 29.700 -0.231 0.000 0.750 259 E HN 0.559 nan 8.360 nan 0.000 0.458 260 A N 1.184 123.895 122.820 -0.182 0.000 1.902 260 A HA -0.151 4.170 4.320 0.001 0.000 0.217 260 A C 2.130 179.686 177.584 -0.046 0.000 1.181 260 A CA 1.303 53.270 52.037 -0.118 0.000 0.623 260 A CB -0.601 18.292 19.000 -0.178 0.000 0.818 260 A HN 0.334 nan 8.150 nan 0.000 0.443 261 I N -0.253 120.289 120.570 -0.047 0.000 2.099 261 I HA -0.270 3.900 4.170 0.001 0.000 0.239 261 I C 2.169 178.291 176.117 0.008 0.000 1.066 261 I CA 1.316 62.609 61.300 -0.011 0.000 1.324 261 I CB -0.437 37.560 38.000 -0.005 0.000 1.037 261 I HN 0.247 nan 8.210 nan 0.000 0.401 262 L N -0.402 120.810 121.223 -0.017 0.000 2.456 262 L HA -0.172 4.168 4.340 0.001 0.000 0.224 262 L C 1.799 178.759 176.870 0.150 0.000 1.148 262 L CA 1.189 56.039 54.840 0.017 0.000 0.825 262 L CB -0.675 41.356 42.059 -0.047 0.000 0.937 262 L HN 0.428 nan 8.230 nan 0.000 0.450 263 H N -1.965 117.099 119.070 -0.010 0.000 2.755 263 H HA 0.015 4.571 4.556 0.001 0.000 0.273 263 H C -0.137 175.187 175.328 -0.006 0.000 1.055 263 H CA -0.428 55.615 56.048 -0.007 0.000 1.191 263 H CB 0.763 30.520 29.762 -0.009 0.000 1.536 263 H HN 0.088 nan 8.280 nan 0.000 0.529 264 D N 1.373 121.838 120.400 0.108 0.000 2.828 264 D HA -0.138 4.502 4.640 0.001 0.000 0.241 264 D C 1.199 177.529 176.300 0.049 0.000 1.142 264 D CA 1.035 55.069 54.000 0.056 0.000 0.755 264 D CB -0.927 39.899 40.800 0.042 0.000 1.014 264 D HN 0.581 nan 8.370 nan 0.000 0.420 265 T N -2.086 112.497 114.554 0.049 0.000 3.037 265 T HA 0.358 4.708 4.350 0.001 0.000 0.251 265 T C 1.866 176.586 174.700 0.032 0.000 1.079 265 T CA 0.810 62.937 62.100 0.045 0.000 1.067 265 T CB 0.368 69.265 68.868 0.048 0.000 0.948 265 T HN 1.131 nan 8.240 nan 0.000 0.496 266 G N 1.791 110.606 108.800 0.026 0.000 2.258 266 G HA2 -0.317 3.643 3.960 0.001 0.000 0.274 266 G HA3 -0.317 3.643 3.960 0.001 0.000 0.274 266 G C -0.170 174.753 174.900 0.039 0.000 1.021 266 G CA 0.568 45.685 45.100 0.029 0.000 0.798 266 G HN 0.914 nan 8.290 nan 0.000 0.507 267 E N -0.512 119.707 120.200 0.031 0.000 2.392 267 E HA 0.386 4.736 4.350 0.001 0.000 0.264 267 E C 0.305 176.945 176.600 0.066 0.000 1.024 267 E CA -0.550 55.879 56.400 0.049 0.000 0.903 267 E CB 0.682 30.396 29.700 0.023 0.000 0.963 267 E HN 0.111 nan 8.360 nan 0.000 0.432 268 V N 6.437 126.417 119.914 0.110 0.000 2.383 268 V HA 0.357 4.477 4.120 0.001 0.000 0.275 268 V C 0.004 176.187 176.094 0.148 0.000 1.036 268 V CA -0.351 62.032 62.300 0.138 0.000 0.889 268 V CB 0.517 32.474 31.823 0.223 0.000 0.985 268 V HN 0.570 nan 8.190 nan 0.000 0.459 269 L N 6.247 127.526 121.223 0.093 0.000 2.424 269 L HA 0.547 4.887 4.340 0.001 0.000 0.258 269 L C -2.771 174.098 176.870 -0.001 0.000 0.995 269 L CA -2.087 52.803 54.840 0.083 0.000 0.821 269 L CB 3.241 45.362 42.059 0.103 0.000 1.383 269 L HN 0.366 nan 8.230 nan 0.000 0.410 270 P HA 0.281 nan 4.420 nan 0.000 0.276 270 P C -1.262 175.964 177.300 -0.123 0.000 1.253 270 P CA -0.037 62.998 63.100 -0.108 0.000 0.766 270 P CB 0.993 32.629 31.700 -0.107 0.000 0.845 271 A N 2.592 125.340 122.820 -0.120 0.000 2.488 271 A HA 0.505 4.826 4.320 0.001 0.000 0.298 271 A C -0.231 177.287 177.584 -0.109 0.000 1.044 271 A CA -0.604 51.367 52.037 -0.110 0.000 0.693 271 A CB 1.228 20.188 19.000 -0.066 0.000 1.272 271 A HN 0.286 nan 8.150 nan 0.000 0.402 272 S N 1.135 116.780 115.700 -0.092 0.000 2.429 272 S HA 0.443 4.913 4.470 0.001 0.000 0.292 272 S C 0.074 174.607 174.600 -0.112 0.000 1.183 272 S CA 0.282 58.434 58.200 -0.081 0.000 1.088 272 S CB -1.125 62.058 63.200 -0.028 0.000 1.018 272 S HN 1.778 nan 8.310 nan 0.000 0.511 273 V N 2.723 122.527 119.914 -0.183 0.000 3.102 273 V HA 0.718 4.838 4.120 0.001 0.000 0.312 273 V C -0.510 175.406 176.094 -0.296 0.000 1.135 273 V CA -1.576 60.595 62.300 -0.214 0.000 1.022 273 V CB 1.680 33.385 31.823 -0.196 0.000 1.056 273 V HN 0.560 nan 8.190 nan 0.000 0.436 274 K N 2.671 122.863 120.400 -0.347 0.000 2.402 274 K HA 0.386 4.706 4.320 0.001 0.000 0.285 274 K C -0.597 175.806 176.600 -0.328 0.000 1.054 274 K CA 0.118 56.171 56.287 -0.389 0.000 1.001 274 K CB -0.552 31.563 32.500 -0.641 0.000 0.946 274 K HN 0.749 nan 8.250 nan 0.000 0.473 275 L N 4.409 125.463 121.223 -0.282 0.000 2.326 275 L HA 0.295 4.636 4.340 0.001 0.000 0.278 275 L C 0.520 177.319 176.870 -0.118 0.000 1.092 275 L CA -0.067 54.649 54.840 -0.207 0.000 0.810 275 L CB 1.003 42.922 42.059 -0.233 0.000 1.153 275 L HN 0.727 nan 8.230 nan 0.000 0.439 276 E N 1.986 122.134 120.200 -0.087 0.000 3.575 276 E HA 0.275 4.625 4.350 0.001 0.000 0.201 276 E C 0.680 177.263 176.600 -0.028 0.000 0.999 276 E CA 0.172 56.543 56.400 -0.048 0.000 1.315 276 E CB 1.060 30.726 29.700 -0.056 0.000 1.146 276 E HN 1.046 nan 8.360 nan 0.000 0.453 277 G N 1.097 109.890 108.800 -0.012 0.000 2.797 277 G HA2 -0.196 3.764 3.960 0.001 0.000 0.195 277 G HA3 -0.196 3.764 3.960 0.001 0.000 0.195 277 G C 0.054 174.944 174.900 -0.017 0.000 1.026 277 G CA -0.770 44.322 45.100 -0.014 0.000 0.759 277 G HN 0.218 nan 8.290 nan 0.000 0.475 278 E N 0.144 120.328 120.200 -0.026 0.000 2.467 278 E HA 0.470 4.820 4.350 0.001 0.000 0.264 278 E C 0.634 177.297 176.600 0.106 0.000 1.020 278 E CA 0.018 56.384 56.400 -0.056 0.000 0.945 278 E CB -0.156 29.502 29.700 -0.070 0.000 0.942 278 E HN 0.453 nan 8.360 nan 0.000 0.449 279 F N 0.391 120.348 119.950 0.012 0.000 3.093 279 F HA -0.267 4.260 4.527 0.001 0.000 0.283 279 F C 1.138 176.876 175.800 -0.104 0.000 0.848 279 F CA 1.429 59.465 58.000 0.061 0.000 1.059 279 F CB -1.879 37.255 39.000 0.224 0.000 1.191 279 F HN 0.863 nan 8.300 nan 0.000 0.514 283 E N -0.496 119.819 120.200 0.191 0.000 2.394 283 E HA 0.239 4.589 4.350 0.001 0.000 0.266 283 E C -0.876 175.776 176.600 0.087 0.000 1.065 283 E CA -0.800 55.654 56.400 0.090 0.000 0.885 283 E CB 1.696 31.430 29.700 0.057 0.000 1.659 283 E HN 0.473 nan 8.360 nan 0.000 0.462 284 D N -0.496 119.940 120.400 0.061 0.000 2.860 284 D HA -0.204 4.437 4.640 0.001 0.000 0.229 284 D C -0.866 175.476 176.300 0.071 0.000 1.169 284 D CA 2.172 56.218 54.000 0.076 0.000 0.737 284 D CB -0.669 40.187 40.800 0.095 0.000 1.080 284 D HN 0.570 nan 8.370 nan 0.000 0.424 285 T N -1.937 112.636 114.554 0.033 0.000 2.812 285 T HA 0.827 5.177 4.350 0.001 0.000 0.294 285 T C -1.947 172.709 174.700 -0.075 0.000 1.159 285 T CA 0.040 62.161 62.100 0.035 0.000 1.008 285 T CB 1.627 70.575 68.868 0.134 0.000 1.289 285 T HN 0.716 nan 8.240 nan 0.000 0.514 286 A N 2.285 125.076 122.820 -0.049 0.000 2.480 286 A HA 0.773 5.093 4.320 0.001 0.000 0.289 286 A C -1.246 176.327 177.584 -0.018 0.000 1.044 286 A CA -0.681 51.255 52.037 -0.168 0.000 0.761 286 A CB 0.349 19.242 19.000 -0.178 0.000 1.289 286 A HN 1.318 nan 8.150 nan 0.000 0.401 287 F N 0.124 120.008 119.950 -0.111 0.000 3.122 287 F HA 0.781 5.308 4.527 0.001 0.000 0.325 287 F C 0.236 175.958 175.800 -0.130 0.000 1.162 287 F CA -0.737 57.195 58.000 -0.113 0.000 0.876 287 F CB 0.408 39.329 39.000 -0.131 0.000 1.429 287 F HN 0.877 nan 8.300 nan 0.000 0.484 288 G N 0.839 109.778 108.800 0.233 0.000 2.361 288 G HA2 0.553 4.514 3.960 0.001 0.000 0.260 288 G HA3 0.553 4.514 3.960 0.001 0.000 0.260 288 G C -0.882 174.018 174.900 -0.000 0.000 1.261 288 G CA 0.104 45.225 45.100 0.035 0.000 0.897 288 G HN 1.445 nan 8.290 nan 0.000 0.499 289 V N 0.225 120.056 119.914 -0.139 0.000 3.159 289 V HA 0.767 4.887 4.120 0.001 0.000 0.308 289 V C -2.838 173.114 176.094 -0.237 0.000 1.190 289 V CA -3.019 59.168 62.300 -0.188 0.000 1.037 289 V CB 2.157 33.908 31.823 -0.120 0.000 1.060 289 V HN 0.491 nan 8.190 nan 0.000 0.437 290 P HA 0.416 nan 4.420 nan 0.000 0.276 290 P C -0.857 176.333 177.300 -0.184 0.000 1.243 290 P CA -0.011 62.829 63.100 -0.433 0.000 0.768 290 P CB 0.996 32.064 31.700 -1.054 0.000 0.856 291 V N 2.899 122.762 119.914 -0.086 0.000 2.443 291 V HA 0.290 4.410 4.120 0.001 0.000 0.293 291 V C 0.368 176.467 176.094 0.008 0.000 1.021 291 V CA -0.636 61.639 62.300 -0.042 0.000 0.848 291 V CB 1.717 33.510 31.823 -0.050 0.000 0.998 291 V HN 0.502 nan 8.190 nan 0.000 0.424 292 S N 6.426 122.138 115.700 0.020 0.000 2.430 292 S HA 0.505 4.975 4.470 0.001 0.000 0.282 292 S C -0.447 174.160 174.600 0.013 0.000 1.186 292 S CA -0.369 57.852 58.200 0.034 0.000 1.060 292 S CB -0.212 63.012 63.200 0.041 0.000 0.966 292 S HN 0.563 nan 8.310 nan 0.000 0.501 293 L N 5.204 126.434 121.223 0.012 0.000 2.307 293 L HA 0.757 5.098 4.340 0.001 0.000 0.282 293 L C 0.922 177.794 176.870 0.003 0.000 1.051 293 L CA -0.235 54.605 54.840 -0.001 0.000 0.804 293 L CB 1.442 43.493 42.059 -0.013 0.000 1.197 293 L HN 0.900 nan 8.230 nan 0.000 0.431 294 G N 0.361 109.163 108.800 0.003 0.000 2.650 294 G HA2 0.151 4.111 3.960 0.001 0.000 0.310 294 G HA3 0.151 4.111 3.960 0.001 0.000 0.310 294 G C 0.113 175.021 174.900 0.012 0.000 1.270 294 G CA -0.101 45.005 45.100 0.011 0.000 0.810 294 G HN 0.391 nan 8.290 nan 0.000 0.493 295 S N 0.256 115.967 115.700 0.017 0.000 2.419 295 S HA -0.096 4.374 4.470 0.001 0.000 0.235 295 S C 1.689 176.298 174.600 0.015 0.000 1.019 295 S CA 1.213 59.426 58.200 0.020 0.000 0.982 295 S CB -0.146 63.067 63.200 0.021 0.000 0.789 295 S HN 0.484 nan 8.310 nan 0.000 0.490 296 N N 0.304 119.009 118.700 0.007 0.000 2.280 296 N HA 0.217 4.957 4.740 0.001 0.000 0.192 296 N C 1.189 176.695 175.510 -0.008 0.000 1.109 296 N CA 0.747 53.797 53.050 -0.000 0.000 0.855 296 N CB 0.816 39.300 38.487 -0.005 0.000 0.974 296 N HN 0.460 nan 8.380 nan 0.000 0.482 297 G N 0.473 109.271 108.800 -0.003 0.000 3.076 297 G HA2 -0.298 3.662 3.960 0.001 0.000 0.256 297 G HA3 -0.298 3.662 3.960 0.001 0.000 0.256 297 G C -0.417 174.474 174.900 -0.015 0.000 1.589 297 G CA -0.114 44.981 45.100 -0.009 0.000 1.044 297 G HN 0.069 nan 8.290 nan 0.000 0.563 298 V N 3.384 123.280 119.914 -0.029 0.000 2.415 298 V HA 0.417 4.537 4.120 0.001 0.000 0.267 298 V C 0.688 176.765 176.094 -0.027 0.000 1.042 298 V CA -0.028 62.251 62.300 -0.035 0.000 1.000 298 V CB 0.979 32.767 31.823 -0.058 0.000 1.015 298 V HN 0.537 nan 8.190 nan 0.000 0.478 302 I N 3.764 124.305 120.570 -0.049 0.000 2.307 302 I HA 0.314 4.484 4.170 0.001 0.000 0.289 302 I C -0.386 175.691 176.117 -0.067 0.000 1.021 302 I CA -1.093 60.168 61.300 -0.065 0.000 1.224 302 I CB 1.341 39.291 38.000 -0.083 0.000 1.376 302 I HN 0.292 nan 8.210 nan 0.000 0.470 303 V N 6.564 126.449 119.914 -0.048 0.000 2.339 303 V HA 0.130 4.250 4.120 0.001 0.000 0.261 303 V C 0.349 176.410 176.094 -0.054 0.000 1.058 303 V CA -0.586 61.729 62.300 0.024 0.000 0.897 303 V CB 0.168 32.107 31.823 0.193 0.000 1.052 303 V HN 0.677 nan 8.190 nan 0.000 0.480 304 E N 5.148 125.276 120.200 -0.120 0.000 1.941 304 E HA 0.137 4.487 4.350 0.001 0.000 0.275 304 E C -0.674 175.946 176.600 0.033 0.000 1.113 304 E CA -0.383 55.738 56.400 -0.465 0.000 0.878 304 E CB 0.505 29.811 29.700 -0.656 0.000 1.070 304 E HN 0.585 nan 8.360 nan 0.000 0.399 305 W N 1.387 122.766 121.300 0.132 0.000 2.161 305 W HA 0.100 4.760 4.660 0.000 0.000 0.344 305 W C 0.605 177.246 176.519 0.203 0.000 1.262 305 W CA -0.849 56.611 57.345 0.192 0.000 1.270 305 W CB 0.101 29.714 29.460 0.254 0.000 1.126 305 W HN 0.348 nan 8.180 nan 0.000 0.598 306 D N 1.679 122.294 120.400 0.358 0.000 2.441 306 D HA 0.291 4.931 4.640 0.001 0.000 0.221 306 D C -0.579 175.887 176.300 0.278 0.000 1.156 306 D CA -0.020 54.132 54.000 0.253 0.000 0.896 306 D CB -0.080 40.806 40.800 0.143 0.000 1.028 306 D HN 0.082 nan 8.370 nan 0.000 0.509 307 L N 2.921 124.336 121.223 0.320 0.000 2.350 307 L HA 0.292 4.632 4.340 0.001 0.000 0.275 307 L C 0.738 177.737 176.870 0.215 0.000 1.099 307 L CA -1.179 53.828 54.840 0.278 0.000 0.808 307 L CB 0.905 43.122 42.059 0.264 0.000 1.149 307 L HN 0.385 nan 8.230 nan 0.000 0.442 308 D N 0.230 120.754 120.400 0.206 0.000 2.361 308 D HA -0.033 4.607 4.640 0.001 0.000 0.239 308 D C 0.460 176.873 176.300 0.187 0.000 1.200 308 D CA -0.386 53.722 54.000 0.181 0.000 0.915 308 D CB 0.618 41.520 40.800 0.171 0.000 1.170 308 D HN 0.428 nan 8.370 nan 0.000 0.444 309 D N -0.650 119.847 120.400 0.161 0.000 2.160 309 D HA -0.275 4.365 4.640 0.001 0.000 0.189 309 D C 1.603 177.997 176.300 0.157 0.000 1.003 309 D CA 1.680 55.764 54.000 0.140 0.000 0.846 309 D CB -0.781 40.091 40.800 0.119 0.000 0.949 309 D HN 0.649 nan 8.370 nan 0.000 0.446 310 Y N 1.483 121.823 120.300 0.066 0.000 2.114 310 Y HA -0.253 4.297 4.550 0.001 0.000 0.282 310 Y C 2.096 178.031 175.900 0.058 0.000 1.165 310 Y CA 2.004 60.138 58.100 0.056 0.000 1.148 310 Y CB -0.102 38.393 38.460 0.057 0.000 0.972 310 Y HN 0.039 nan 8.280 nan 0.000 0.504 311 E N -0.112 120.259 120.200 0.286 0.000 2.072 311 E HA -0.254 4.097 4.350 0.001 0.000 0.191 311 E C 2.179 178.789 176.600 0.017 0.000 0.985 311 E CA 1.353 57.855 56.400 0.168 0.000 0.801 311 E CB -0.218 29.641 29.700 0.265 0.000 0.750 311 E HN 0.667 nan 8.360 nan 0.000 0.452 312 Q N 0.588 120.428 119.800 0.066 0.000 2.181 312 Q HA -0.200 4.140 4.340 0.001 0.000 0.205 312 Q C 1.611 177.610 176.000 -0.001 0.000 0.980 312 Q CA 1.187 57.029 55.803 0.066 0.000 0.862 312 Q CB 0.007 28.816 28.738 0.119 0.000 0.905 312 Q HN 0.256 nan 8.270 nan 0.000 0.429 313 D N 0.435 120.792 120.400 -0.070 0.000 2.117 313 D HA -0.092 4.549 4.640 0.001 0.000 0.198 313 D C 1.962 178.145 176.300 -0.194 0.000 0.982 313 D CA 0.781 54.708 54.000 -0.122 0.000 0.828 313 D CB -0.090 40.609 40.800 -0.167 0.000 0.967 313 D HN 0.204 nan 8.370 nan 0.000 0.464 314 L N 0.241 121.296 121.223 -0.280 0.000 2.042 314 L HA -0.177 4.164 4.340 0.001 0.000 0.210 314 L C 2.589 179.288 176.870 -0.285 0.000 1.076 314 L CA 0.903 55.575 54.840 -0.281 0.000 0.749 314 L CB -0.402 41.495 42.059 -0.270 0.000 0.893 314 L HN 0.110 nan 8.230 nan 0.000 0.432 315 M N -0.213 119.225 119.600 -0.270 0.000 2.059 315 M HA -0.190 4.291 4.480 0.001 0.000 0.259 315 M C 2.402 178.434 176.300 -0.447 0.000 1.072 315 M CA 2.045 57.105 55.300 -0.400 0.000 1.117 315 M CB -0.175 32.253 32.600 -0.286 0.000 1.320 315 M HN 0.274 nan 8.290 nan 0.000 0.408 316 A N 0.245 122.942 122.820 -0.205 0.000 2.139 316 A HA -0.223 4.097 4.320 0.001 0.000 0.221 316 A C 1.538 178.995 177.584 -0.212 0.000 1.159 316 A CA 2.110 54.054 52.037 -0.154 0.000 0.662 316 A CB -0.862 18.201 19.000 0.104 0.000 0.796 316 A HN 0.572 nan 8.150 nan 0.000 0.463 317 D N -0.093 120.164 120.400 -0.240 0.000 2.091 317 D HA 0.021 4.661 4.640 0.001 0.000 0.199 317 D C 2.327 178.464 176.300 -0.272 0.000 0.980 317 D CA 1.541 55.414 54.000 -0.213 0.000 0.831 317 D CB -0.531 40.152 40.800 -0.195 0.000 0.987 317 D HN 0.387 nan 8.370 nan 0.000 0.460 318 A N 1.040 123.613 122.820 -0.411 0.000 2.019 318 A HA -0.044 4.276 4.320 0.001 0.000 0.219 318 A C 2.243 179.523 177.584 -0.507 0.000 1.164 318 A CA 2.015 53.756 52.037 -0.492 0.000 0.644 318 A CB -0.534 18.041 19.000 -0.708 0.000 0.805 318 A HN 0.232 nan 8.150 nan 0.000 0.449 319 A N -0.368 122.102 122.820 -0.584 0.000 1.902 319 A HA -0.162 4.158 4.320 0.001 0.000 0.217 319 A C 2.001 179.520 177.584 -0.109 0.000 1.181 319 A CA 1.808 53.665 52.037 -0.301 0.000 0.623 319 A CB -0.451 18.169 19.000 -0.633 0.000 0.818 319 A HN 0.639 nan 8.150 nan 0.000 0.443 320 E N -0.322 119.804 120.200 -0.123 0.000 2.015 320 E HA -0.196 4.154 4.350 0.001 0.000 0.191 320 E C 2.114 178.696 176.600 -0.029 0.000 0.991 320 E CA 1.364 57.739 56.400 -0.043 0.000 0.802 320 E CB -0.158 29.515 29.700 -0.045 0.000 0.759 320 E HN 0.568 nan 8.360 nan 0.000 0.447 321 K N 0.459 120.821 120.400 -0.063 0.000 2.034 321 K HA -0.207 4.113 4.320 0.001 0.000 0.214 321 K C 1.999 178.596 176.600 -0.005 0.000 1.051 321 K CA 1.765 58.026 56.287 -0.043 0.000 0.931 321 K CB -0.239 32.215 32.500 -0.076 0.000 0.715 321 K HN 0.186 nan 8.250 nan 0.000 0.446 322 L N 0.517 121.737 121.223 -0.005 0.000 2.478 322 L HA -0.022 4.318 4.340 0.001 0.000 0.223 322 L C 2.438 179.373 176.870 0.108 0.000 1.140 322 L CA 0.354 55.228 54.840 0.056 0.000 0.842 322 L CB 0.023 42.121 42.059 0.065 0.000 0.953 322 L HN 0.260 nan 8.230 nan 0.000 0.452 323 S N -0.381 115.373 115.700 0.091 0.000 2.404 323 S HA -0.107 4.364 4.470 0.001 0.000 0.223 323 S C 1.511 176.190 174.600 0.131 0.000 1.040 323 S CA 0.832 59.106 58.200 0.123 0.000 0.957 323 S CB 0.076 63.334 63.200 0.097 0.000 0.826 323 S HN 0.359 nan 8.310 nan 0.000 0.491 324 D N 1.232 121.680 120.400 0.080 0.000 2.103 324 D HA -0.045 4.595 4.640 0.001 0.000 0.199 324 D C 2.079 178.415 176.300 0.060 0.000 0.978 324 D CA 0.972 55.007 54.000 0.058 0.000 0.829 324 D CB -0.516 40.301 40.800 0.029 0.000 0.981 324 D HN 0.431 nan 8.370 nan 0.000 0.464 325 Q N -0.992 118.848 119.800 0.066 0.000 2.181 325 Q HA -0.202 4.138 4.340 0.001 0.000 0.205 325 Q C 1.792 177.849 176.000 0.095 0.000 0.980 325 Q CA 0.985 56.825 55.803 0.060 0.000 0.862 325 Q CB -0.105 28.666 28.738 0.055 0.000 0.905 325 Q HN 0.358 nan 8.270 nan 0.000 0.429 326 Y N 1.027 121.344 120.300 0.028 0.000 2.373 326 Y HA -0.172 4.378 4.550 0.001 0.000 0.293 326 Y C 1.488 177.412 175.900 0.040 0.000 1.129 326 Y CA 1.254 59.379 58.100 0.043 0.000 1.226 326 Y CB 0.084 38.584 38.460 0.067 0.000 1.000 326 Y HN 0.130 nan 8.280 nan 0.000 0.549 327 D N 0.028 120.406 120.400 -0.037 0.000 2.218 327 D HA -0.133 4.508 4.640 0.001 0.000 0.204 327 D C 1.562 177.779 176.300 -0.139 0.000 0.976 327 D CA 1.066 55.008 54.000 -0.098 0.000 0.853 327 D CB 0.099 40.896 40.800 -0.004 0.000 0.939 327 D HN 0.269 nan 8.370 nan 0.000 0.481 328 K N 0.429 120.762 120.400 -0.111 0.000 2.418 328 K HA 0.106 4.426 4.320 0.001 0.000 0.195 328 K C 1.381 177.900 176.600 -0.134 0.000 1.035 328 K CA 0.183 56.414 56.287 -0.094 0.000 1.003 328 K CB 0.145 32.614 32.500 -0.051 0.000 0.793 328 K HN 0.330 nan 8.250 nan 0.000 0.494 329 I N -3.543 116.890 120.570 -0.229 0.000 3.283 329 I HA 0.373 4.543 4.170 0.001 0.000 0.342 329 I C -0.602 175.287 176.117 -0.380 0.000 1.510 329 I CA -0.559 60.584 61.300 -0.261 0.000 1.006 329 I CB 0.177 38.045 38.000 -0.220 0.000 1.596 329 I HN -0.104 nan 8.210 nan 0.000 0.509 330 S N 0.000 115.512 115.700 -0.313 0.000 2.498 330 S HA 0.000 4.470 4.470 0.001 0.000 0.327 330 S CA 0.000 58.038 58.200 -0.271 0.000 1.107 330 S CB 0.000 63.135 63.200 -0.109 0.000 0.593 330 S HN 0.000 nan 8.310 nan 0.000 0.517