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 2z04_1_A DATA FIRST_RESID 2 DATA SEQUENCE LTVGILGGGQ LGWXTILEGR KLGFKFHVLE DKENAPACRV ADRCFRTGQI DATA SEQUENCE SEFVDSCDII TYEFEHIKDE VLEKCESKLI PNPQALYVKK SRIREKLFLK DATA SEQUENCE KHGFPVPEFL VIXXXXXXXX XXXXXXPVVI KAEXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXFIIEEFV KFEAEISCIG VRDREGKTYF YPQPFNKHEE DATA SEQUENCE GILIYNYVPY AKLKEAEEIT KRLXELLDIV GVFTVEFFLL KDGRVLINEF DATA SEQUENCE APRVHNTGHW TLDGAYTSQF ENLLRAITEX PLGSTELKLP SGXVNILGKS DATA SEQUENCE YEEIPLKEIL SVEGAKLYWY GKEKKPRRKV GHVNVVGRSK EEVVEKVERV DATA SEQUENCE FTL 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.658 176.870 -0.354 0.000 1.165 2 L CA 0.000 54.684 54.840 -0.259 0.000 0.813 2 L CB 0.000 41.980 42.059 -0.132 0.000 0.961 3 T N 1.308 115.613 114.554 -0.415 0.000 2.912 3 T HA 0.663 5.068 4.350 0.093 0.000 0.326 3 T C -0.652 173.731 174.700 -0.529 0.000 1.080 3 T CA -0.226 61.579 62.100 -0.492 0.000 1.000 3 T CB 1.649 70.240 68.868 -0.462 0.000 1.008 3 T HN -0.038 nan 8.240 nan 0.000 0.473 4 V N 2.910 122.459 119.914 -0.609 0.000 2.509 4 V HA 0.725 4.900 4.120 0.093 0.000 0.284 4 V C 0.910 176.906 176.094 -0.162 0.000 1.047 4 V CA -0.581 61.477 62.300 -0.405 0.000 0.952 4 V CB 1.612 33.212 31.823 -0.371 0.000 0.988 4 V HN 0.922 nan 8.190 nan 0.000 0.469 5 G N 4.183 112.937 108.800 -0.076 0.000 2.416 5 G HA2 0.748 4.763 3.960 0.093 0.000 0.329 5 G HA3 0.748 4.763 3.960 0.093 0.000 0.329 5 G C -1.033 174.025 174.900 0.264 0.000 1.173 5 G CA -0.543 44.644 45.100 0.145 0.000 0.929 5 G HN 0.600 nan 8.290 nan 0.000 0.475 6 I N 1.681 122.484 120.570 0.389 0.000 2.466 6 I HA 0.263 4.489 4.170 0.093 0.000 0.289 6 I C -0.419 175.831 176.117 0.221 0.000 1.026 6 I CA -0.641 60.806 61.300 0.246 0.000 1.078 6 I CB 2.298 40.399 38.000 0.169 0.000 1.249 6 I HN 0.133 nan 8.210 nan 0.000 0.429 7 L N 6.478 127.821 121.223 0.200 0.000 2.295 7 L HA 0.689 5.085 4.340 0.093 0.000 0.288 7 L C 0.503 177.442 176.870 0.114 0.000 1.079 7 L CA -0.225 54.698 54.840 0.139 0.000 0.830 7 L CB 0.406 42.577 42.059 0.188 0.000 1.200 7 L HN 0.912 nan 8.230 nan 0.000 0.438 8 G N 1.818 110.658 108.800 0.066 0.000 2.841 8 G HA2 0.104 4.120 3.960 0.093 0.000 0.684 8 G HA3 0.104 4.120 3.960 0.093 0.000 0.684 8 G C -0.138 174.806 174.900 0.073 0.000 1.273 8 G CA -0.497 44.660 45.100 0.095 0.000 0.811 8 G HN 0.758 nan 8.290 nan 0.000 0.631 9 G N 0.323 109.163 108.800 0.068 0.000 4.222 9 G HA2 0.687 4.702 3.960 0.093 0.000 0.301 9 G HA3 0.687 4.702 3.960 0.093 0.000 0.301 9 G C 0.822 175.751 174.900 0.048 0.000 1.171 9 G CA 0.992 46.123 45.100 0.053 0.000 0.937 9 G HN 1.293 nan 8.290 nan 0.000 0.557 10 G N 0.100 108.947 108.800 0.078 0.000 2.531 10 G HA2 0.333 4.349 3.960 0.093 0.000 0.253 10 G HA3 0.333 4.349 3.960 0.093 0.000 0.253 10 G C 1.239 176.122 174.900 -0.029 0.000 1.439 10 G CA 0.224 45.360 45.100 0.061 0.000 1.056 10 G HN 0.237 nan 8.290 nan 0.000 0.555 11 Q N -0.940 118.781 119.800 -0.132 0.000 2.119 11 Q HA -0.084 4.311 4.340 0.093 0.000 0.201 11 Q C 2.404 178.304 176.000 -0.167 0.000 0.972 11 Q CA 0.999 56.601 55.803 -0.335 0.000 0.847 11 Q CB -0.660 27.508 28.738 -0.951 0.000 0.903 11 Q HN 0.302 nan 8.270 nan 0.000 0.433 12 L N 1.581 122.723 121.223 -0.135 0.000 1.989 12 L HA -0.053 4.343 4.340 0.093 0.000 0.211 12 L C 2.667 179.435 176.870 -0.170 0.000 1.071 12 L CA 2.323 57.089 54.840 -0.123 0.000 0.749 12 L CB -1.484 40.431 42.059 -0.240 0.000 0.890 12 L HN 0.438 nan 8.230 nan 0.000 0.431 13 G N -2.215 106.519 108.800 -0.110 0.000 2.448 13 G HA2 -0.263 3.752 3.960 0.093 0.000 0.219 13 G HA3 -0.263 3.752 3.960 0.093 0.000 0.219 13 G C 0.632 175.468 174.900 -0.107 0.000 1.127 13 G CA 0.110 45.161 45.100 -0.082 0.000 0.766 13 G HN 0.330 nan 8.290 nan 0.000 0.552 17 I N 2.133 122.301 120.570 -0.669 0.000 2.286 17 I HA -0.098 4.128 4.170 0.093 0.000 0.248 17 I C 2.196 177.857 176.117 -0.760 0.000 1.115 17 I CA 1.410 62.066 61.300 -1.073 0.000 1.392 17 I CB -0.305 37.235 38.000 -0.767 0.000 1.065 17 I HN 0.226 nan 8.210 nan 0.000 0.418 18 L N 0.154 120.999 121.223 -0.631 0.000 2.046 18 L HA -0.177 4.218 4.340 0.093 0.000 0.208 18 L C 2.596 179.256 176.870 -0.350 0.000 1.077 18 L CA 1.202 55.738 54.840 -0.506 0.000 0.747 18 L CB -0.538 41.119 42.059 -0.670 0.000 0.896 18 L HN 0.244 nan 8.230 nan 0.000 0.432 19 E N 0.034 120.031 120.200 -0.338 0.000 2.208 19 E HA -0.102 4.304 4.350 0.093 0.000 0.193 19 E C 2.058 178.598 176.600 -0.099 0.000 0.988 19 E CA 1.107 57.407 56.400 -0.166 0.000 0.828 19 E CB -0.051 29.601 29.700 -0.080 0.000 0.763 19 E HN 0.495 nan 8.360 nan 0.000 0.478 20 G N 0.691 109.416 108.800 -0.125 0.000 2.777 20 G HA2 -0.132 3.883 3.960 0.093 0.000 0.211 20 G HA3 -0.132 3.883 3.960 0.093 0.000 0.211 20 G C 1.527 176.502 174.900 0.125 0.000 1.149 20 G CA -0.275 44.884 45.100 0.099 0.000 0.785 20 G HN 0.055 nan 8.290 nan 0.000 0.536 21 R N 1.319 121.823 120.500 0.006 0.000 2.105 21 R HA -0.103 4.293 4.340 0.093 0.000 0.239 21 R C 2.491 178.780 176.300 -0.019 0.000 1.135 21 R CA 1.517 57.647 56.100 0.049 0.000 0.967 21 R CB -0.374 29.910 30.300 -0.027 0.000 0.861 21 R HN 0.615 nan 8.270 nan 0.000 0.442 22 K N 0.171 120.532 120.400 -0.064 0.000 2.280 22 K HA -0.092 4.283 4.320 0.093 0.000 0.202 22 K C 1.491 178.004 176.600 -0.145 0.000 1.047 22 K CA 1.061 57.298 56.287 -0.084 0.000 0.942 22 K CB -0.078 32.378 32.500 -0.073 0.000 0.739 22 K HN -0.017 nan 8.250 nan 0.000 0.457 23 L N 0.538 121.609 121.223 -0.253 0.000 2.554 23 L HA 0.205 4.600 4.340 0.093 0.000 0.226 23 L C 1.437 177.999 176.870 -0.514 0.000 1.137 23 L CA 1.585 56.120 54.840 -0.507 0.000 0.863 23 L CB -0.281 41.191 42.059 -0.978 0.000 0.985 23 L HN 0.662 nan 8.230 nan 0.000 0.451 24 G N -1.412 107.242 108.800 -0.243 0.000 2.176 24 G HA2 -0.309 3.706 3.960 0.093 0.000 0.253 24 G HA3 -0.309 3.706 3.960 0.093 0.000 0.253 24 G C 0.576 175.497 174.900 0.034 0.000 0.979 24 G CA -0.037 45.011 45.100 -0.088 0.000 0.641 24 G HN 0.306 nan 8.290 nan 0.000 0.530 25 F N 0.907 120.818 119.950 -0.065 0.000 2.496 25 F HA 0.393 4.980 4.527 0.099 0.000 0.344 25 F C 1.095 176.656 175.800 -0.399 0.000 1.155 25 F CA -0.061 57.757 58.000 -0.303 0.000 1.302 25 F CB 0.649 39.337 39.000 -0.519 0.000 1.159 25 F HN -0.014 nan 8.300 nan 0.000 0.595 26 K N 2.003 122.212 120.400 -0.318 0.000 2.123 26 K HA 0.497 4.872 4.320 0.093 0.000 0.259 26 K C -1.800 174.452 176.600 -0.580 0.000 0.960 26 K CA -0.526 55.619 56.287 -0.237 0.000 0.872 26 K CB 0.994 33.411 32.500 -0.138 0.000 1.079 26 K HN 0.408 nan 8.250 nan 0.000 0.440 27 F N 2.318 122.321 119.950 0.089 0.000 2.518 27 F HA 0.322 4.909 4.527 0.100 0.000 0.323 27 F C -0.212 175.791 175.800 0.338 0.000 1.129 27 F CA -0.618 57.455 58.000 0.121 0.000 0.920 27 F CB 1.661 40.729 39.000 0.114 0.000 1.160 27 F HN 0.493 nan 8.300 nan 0.000 0.440 28 H N 2.266 121.545 119.070 0.349 0.000 2.505 28 H HA 0.632 5.244 4.556 0.092 0.000 0.338 28 H C -0.927 174.686 175.328 0.474 0.000 1.057 28 H CA -1.116 55.206 56.048 0.456 0.000 1.202 28 H CB 2.133 32.179 29.762 0.473 0.000 1.466 28 H HN 0.325 nan 8.280 nan 0.000 0.499 29 V N 4.092 124.266 119.914 0.435 0.000 2.547 29 V HA 0.132 4.308 4.120 0.093 0.000 0.299 29 V C -0.327 175.691 176.094 -0.127 0.000 1.040 29 V CA -0.800 61.601 62.300 0.169 0.000 0.913 29 V CB 2.070 33.971 31.823 0.130 0.000 0.992 29 V HN 0.451 nan 8.190 nan 0.000 0.449 30 L N 4.332 125.307 121.223 -0.413 0.000 2.313 30 L HA 0.718 5.114 4.340 0.093 0.000 0.273 30 L C -0.558 176.184 176.870 -0.212 0.000 1.028 30 L CA 0.183 54.670 54.840 -0.589 0.000 0.871 30 L CB 0.782 42.198 42.059 -1.071 0.000 1.242 30 L HN 0.801 nan 8.230 nan 0.000 0.434 31 E N 1.870 122.003 120.200 -0.111 0.000 2.308 31 E HA 0.350 4.755 4.350 0.093 0.000 0.275 31 E C -0.655 175.926 176.600 -0.032 0.000 0.890 31 E CA -0.342 56.030 56.400 -0.045 0.000 0.754 31 E CB 1.634 31.326 29.700 -0.014 0.000 1.207 31 E HN 0.488 nan 8.360 nan 0.000 0.426 32 D N 2.132 122.519 120.400 -0.021 0.000 2.269 32 D HA 0.078 4.774 4.640 0.093 0.000 0.220 32 D C -0.146 176.147 176.300 -0.012 0.000 0.962 32 D CA 0.539 54.530 54.000 -0.015 0.000 0.884 32 D CB 0.269 41.062 40.800 -0.011 0.000 1.023 32 D HN 0.323 nan 8.370 nan 0.000 0.484 33 K N 1.074 121.468 120.400 -0.011 0.000 2.336 33 K HA 0.093 4.469 4.320 0.093 0.000 0.262 33 K C 0.401 176.994 176.600 -0.011 0.000 0.992 33 K CA 0.176 56.456 56.287 -0.011 0.000 0.927 33 K CB 0.745 33.239 32.500 -0.011 0.000 0.956 33 K HN -0.068 nan 8.250 nan 0.000 0.495 34 E N 0.567 120.760 120.200 -0.011 0.000 2.243 34 E HA 0.091 4.497 4.350 0.093 0.000 0.260 34 E C -0.211 176.383 176.600 -0.011 0.000 0.985 34 E CA -0.306 56.088 56.400 -0.011 0.000 0.858 34 E CB 0.874 30.568 29.700 -0.011 0.000 1.210 34 E HN 0.578 nan 8.360 nan 0.000 0.411 35 N N -0.096 118.599 118.700 -0.009 0.000 2.828 35 N HA -0.239 4.556 4.740 0.093 0.000 0.248 35 N C -1.279 174.218 175.510 -0.021 0.000 1.044 35 N CA 0.959 54.003 53.050 -0.011 0.000 0.851 35 N CB -1.409 37.072 38.487 -0.010 0.000 1.136 35 N HN 0.535 nan 8.380 nan 0.000 0.572 36 A N 0.103 122.914 122.820 -0.015 0.000 2.524 36 A HA 0.293 4.669 4.320 0.093 0.000 0.250 36 A C -0.710 176.858 177.584 -0.026 0.000 1.078 36 A CA -0.304 51.721 52.037 -0.020 0.000 0.761 36 A CB 0.166 19.166 19.000 0.000 0.000 1.012 36 A HN 0.289 nan 8.150 nan 0.000 0.500 37 P HA -0.295 nan 4.420 nan 0.000 0.217 37 P C 1.697 179.043 177.300 0.077 0.000 1.158 37 P CA 2.700 65.701 63.100 -0.165 0.000 0.887 37 P CB 0.173 31.619 31.700 -0.424 0.000 0.792 38 A N -1.350 121.531 122.820 0.103 0.000 1.930 38 A HA -0.213 4.163 4.320 0.093 0.000 0.217 38 A C 2.359 180.014 177.584 0.117 0.000 1.175 38 A CA 1.760 53.886 52.037 0.148 0.000 0.627 38 A CB -1.734 17.318 19.000 0.087 0.000 0.815 38 A HN 0.248 nan 8.150 nan 0.000 0.443 39 C N -1.105 118.243 119.300 0.080 0.000 2.422 39 C HA -0.060 4.456 4.460 0.093 0.000 0.279 39 C C 2.706 177.741 174.990 0.075 0.000 1.305 39 C CA 1.014 60.073 59.018 0.068 0.000 1.757 39 C CB -1.412 26.349 27.740 0.035 0.000 1.962 39 C HN 0.710 nan 8.230 nan 0.000 0.499 40 R N 1.214 121.765 120.500 0.086 0.000 2.096 40 R HA -0.153 4.243 4.340 0.093 0.000 0.240 40 R C 1.787 178.153 176.300 0.110 0.000 1.139 40 R CA 2.383 58.540 56.100 0.095 0.000 0.952 40 R CB -0.099 30.270 30.300 0.115 0.000 0.854 40 R HN 0.556 nan 8.270 nan 0.000 0.436 41 V N -2.556 117.439 119.914 0.135 0.000 3.621 41 V HA 0.448 4.624 4.120 0.093 0.000 0.285 41 V C 0.663 176.801 176.094 0.072 0.000 1.346 41 V CA 0.067 62.416 62.300 0.081 0.000 1.104 41 V CB -0.053 31.782 31.823 0.019 0.000 0.913 41 V HN 0.271 nan 8.190 nan 0.000 0.432 42 A N 0.734 123.620 122.820 0.110 0.000 2.366 42 A HA 0.293 4.668 4.320 0.093 0.000 0.249 42 A C 1.136 178.835 177.584 0.191 0.000 1.084 42 A CA 0.352 52.498 52.037 0.182 0.000 0.794 42 A CB 0.102 19.228 19.000 0.210 0.000 1.034 42 A HN 0.394 nan 8.150 nan 0.000 0.491 43 D N 0.017 120.584 120.400 0.278 0.000 2.123 43 D HA -0.011 4.684 4.640 0.093 0.000 0.200 43 D C 0.293 176.685 176.300 0.154 0.000 0.976 43 D CA 1.270 55.409 54.000 0.231 0.000 0.831 43 D CB 0.211 41.196 40.800 0.308 0.000 0.974 43 D HN 0.499 nan 8.370 nan 0.000 0.469 44 R N -0.894 119.711 120.500 0.174 0.000 2.626 44 R HA 0.414 4.809 4.340 0.093 0.000 0.274 44 R C -1.474 174.845 176.300 0.032 0.000 1.031 44 R CA -0.570 55.504 56.100 -0.042 0.000 0.898 44 R CB 2.531 32.654 30.300 -0.294 0.000 1.222 44 R HN -0.020 nan 8.270 nan 0.000 0.455 45 C N 3.318 122.552 119.300 -0.111 0.000 2.417 45 C HA 0.747 5.262 4.460 0.093 0.000 0.324 45 C C -1.082 173.804 174.990 -0.173 0.000 1.240 45 C CA -0.540 58.474 59.018 -0.006 0.000 1.632 45 C CB 0.133 27.866 27.740 -0.013 0.000 2.241 45 C HN 0.699 nan 8.230 nan 0.000 0.499 46 F N 3.050 122.935 119.950 -0.108 0.000 2.538 46 F HA 0.679 5.260 4.527 0.091 0.000 0.325 46 F C 0.444 176.162 175.800 -0.138 0.000 1.066 46 F CA -0.677 57.258 58.000 -0.109 0.000 0.946 46 F CB 1.175 40.120 39.000 -0.093 0.000 1.199 46 F HN 0.457 nan 8.300 nan 0.000 0.473 47 R N -0.202 120.353 120.500 0.092 0.000 2.604 47 R HA 0.279 4.675 4.340 0.093 0.000 0.287 47 R C 1.194 177.518 176.300 0.041 0.000 0.970 47 R CA -0.222 55.895 56.100 0.028 0.000 0.946 47 R CB 1.699 32.006 30.300 0.011 0.000 1.127 47 R HN 0.829 nan 8.270 nan 0.000 0.473 48 T N 1.290 115.849 114.554 0.008 0.000 2.751 48 T HA -0.186 4.220 4.350 0.093 0.000 0.268 48 T C 1.604 176.332 174.700 0.047 0.000 1.045 48 T CA 2.239 64.348 62.100 0.016 0.000 1.142 48 T CB -0.391 68.482 68.868 0.009 0.000 0.851 48 T HN 0.824 nan 8.240 nan 0.000 0.474 49 G N -0.273 108.556 108.800 0.048 0.000 2.559 49 G HA2 -0.085 3.930 3.960 0.093 0.000 0.216 49 G HA3 -0.085 3.930 3.960 0.093 0.000 0.216 49 G C 1.221 176.172 174.900 0.085 0.000 1.126 49 G CA 0.373 45.506 45.100 0.055 0.000 0.778 49 G HN 0.626 nan 8.290 nan 0.000 0.543 50 Q N -0.584 119.294 119.800 0.129 0.000 2.198 50 Q HA 0.373 4.769 4.340 0.093 0.000 0.209 50 Q C 1.787 177.918 176.000 0.219 0.000 0.848 50 Q CA -0.518 55.409 55.803 0.206 0.000 0.974 50 Q CB 0.425 29.368 28.738 0.341 0.000 1.115 50 Q HN 0.488 nan 8.270 nan 0.000 0.494 51 I N 0.428 121.092 120.570 0.156 0.000 2.236 51 I HA -0.400 3.825 4.170 0.093 0.000 0.249 51 I C 1.620 177.828 176.117 0.152 0.000 1.102 51 I CA 1.314 62.722 61.300 0.179 0.000 1.365 51 I CB 0.220 38.299 38.000 0.131 0.000 1.051 51 I HN 0.165 nan 8.210 nan 0.000 0.420 52 S N 0.106 115.866 115.700 0.100 0.000 2.356 52 S HA -0.265 4.260 4.470 0.093 0.000 0.223 52 S C 1.850 176.471 174.600 0.035 0.000 1.032 52 S CA 1.692 59.925 58.200 0.055 0.000 1.005 52 S CB -0.349 62.882 63.200 0.051 0.000 0.867 52 S HN 0.570 nan 8.310 nan 0.000 0.449 53 E N 0.288 120.543 120.200 0.090 0.000 2.077 53 E HA -0.168 4.238 4.350 0.093 0.000 0.193 53 E C 1.819 178.359 176.600 -0.100 0.000 0.989 53 E CA 0.895 57.359 56.400 0.107 0.000 0.800 53 E CB -0.186 29.701 29.700 0.311 0.000 0.746 53 E HN 0.578 nan 8.360 nan 0.000 0.452 54 F N 0.657 120.336 119.950 -0.451 0.000 2.046 54 F HA -0.245 4.336 4.527 0.090 0.000 0.297 54 F C 2.131 177.691 175.800 -0.399 0.000 1.123 54 F CA 1.446 58.922 58.000 -0.873 0.000 1.199 54 F CB -0.254 38.389 39.000 -0.595 0.000 0.972 54 F HN -0.141 nan 8.300 nan 0.000 0.474 55 V N 0.542 120.187 119.914 -0.449 0.000 2.594 55 V HA -0.308 3.867 4.120 0.093 0.000 0.253 55 V C 1.760 177.664 176.094 -0.316 0.000 1.069 55 V CA 2.253 64.282 62.300 -0.452 0.000 1.082 55 V CB -0.774 30.939 31.823 -0.184 0.000 0.680 55 V HN 0.478 nan 8.190 nan 0.000 0.469 56 D N 0.088 120.360 120.400 -0.213 0.000 2.194 56 D HA -0.119 4.577 4.640 0.093 0.000 0.204 56 D C 2.267 178.492 176.300 -0.124 0.000 0.964 56 D CA 1.308 55.232 54.000 -0.127 0.000 0.846 56 D CB 0.002 40.771 40.800 -0.052 0.000 0.962 56 D HN 0.524 nan 8.370 nan 0.000 0.490 57 S N -1.118 114.496 115.700 -0.142 0.000 2.436 57 S HA 0.034 4.560 4.470 0.093 0.000 0.228 57 S C 1.043 175.560 174.600 -0.137 0.000 1.014 57 S CA -0.213 57.968 58.200 -0.031 0.000 0.950 57 S CB -0.608 62.701 63.200 0.182 0.000 0.784 57 S HN 0.231 nan 8.310 nan 0.000 0.504 58 C N 2.721 121.841 119.300 -0.300 0.000 2.459 58 C HA 0.470 4.985 4.460 0.093 0.000 0.374 58 C C 1.324 176.142 174.990 -0.286 0.000 1.241 58 C CA -0.636 58.164 59.018 -0.363 0.000 2.352 58 C CB 0.864 28.301 27.740 -0.504 0.000 2.490 58 C HN 0.464 nan 8.230 nan 0.000 0.583 59 D N 0.483 120.714 120.400 -0.283 0.000 2.259 59 D HA 0.146 4.842 4.640 0.093 0.000 0.216 59 D C 0.512 176.677 176.300 -0.225 0.000 0.961 59 D CA 1.026 54.886 54.000 -0.233 0.000 0.878 59 D CB 0.182 40.834 40.800 -0.246 0.000 1.009 59 D HN 0.717 nan 8.370 nan 0.000 0.490 60 I N -2.508 117.908 120.570 -0.258 0.000 2.969 60 I HA 0.548 4.774 4.170 0.093 0.000 0.307 60 I C -1.279 174.712 176.117 -0.209 0.000 1.149 60 I CA -1.072 60.100 61.300 -0.214 0.000 1.008 60 I CB 2.846 40.717 38.000 -0.215 0.000 1.232 60 I HN -0.338 nan 8.210 nan 0.000 0.435 61 I N 2.345 122.827 120.570 -0.147 0.000 2.619 61 I HA 0.524 4.750 4.170 0.093 0.000 0.292 61 I C -0.349 175.751 176.117 -0.028 0.000 1.100 61 I CA -0.285 60.959 61.300 -0.093 0.000 1.043 61 I CB 2.510 40.440 38.000 -0.115 0.000 1.239 61 I HN 0.781 nan 8.210 nan 0.000 0.420 62 T N 3.678 118.233 114.554 0.002 0.000 2.831 62 T HA 0.685 5.091 4.350 0.093 0.000 0.287 62 T C -1.728 172.985 174.700 0.021 0.000 1.070 62 T CA -0.394 61.666 62.100 -0.067 0.000 1.010 62 T CB 1.388 70.141 68.868 -0.192 0.000 1.264 62 T HN 0.411 nan 8.240 nan 0.000 0.532 63 Y N -0.591 119.713 120.300 0.006 0.000 2.499 63 Y HA 0.678 5.286 4.550 0.096 0.000 0.347 63 Y C 1.037 176.907 175.900 -0.050 0.000 0.987 63 Y CA -1.071 57.028 58.100 -0.002 0.000 1.044 63 Y CB 1.188 39.636 38.460 -0.020 0.000 1.245 63 Y HN 0.766 nan 8.280 nan 0.000 0.461 64 E N 1.872 122.120 120.200 0.079 0.000 2.014 64 E HA 0.069 4.475 4.350 0.093 0.000 0.190 64 E C -0.711 175.739 176.600 -0.250 0.000 0.980 64 E CA 0.647 56.962 56.400 -0.142 0.000 0.807 64 E CB 0.101 29.730 29.700 -0.118 0.000 0.770 64 E HN 0.532 nan 8.360 nan 0.000 0.451 65 F N 0.855 120.903 119.950 0.162 0.000 2.523 65 F HA 0.181 4.766 4.527 0.096 0.000 0.329 65 F C 0.840 176.640 175.800 -0.000 0.000 1.061 65 F CA -0.845 57.207 58.000 0.088 0.000 0.967 65 F CB 1.504 40.537 39.000 0.055 0.000 1.218 65 F HN 0.028 nan 8.300 nan 0.000 0.480 66 E N 0.907 121.080 120.200 -0.045 0.000 2.359 66 E HA -0.035 4.370 4.350 0.093 0.000 0.187 66 E C -0.579 175.666 176.600 -0.591 0.000 1.081 66 E CA 0.355 56.473 56.400 -0.469 0.000 0.929 66 E CB -0.732 28.668 29.700 -0.500 0.000 1.086 66 E HN 0.500 nan 8.360 nan 0.000 0.462 67 H N 1.426 120.452 119.070 -0.073 0.000 2.539 67 H HA 0.335 4.946 4.556 0.092 0.000 0.247 67 H C -0.426 174.862 175.328 -0.066 0.000 1.363 67 H CA -0.629 55.367 56.048 -0.087 0.000 1.371 67 H CB 0.312 30.029 29.762 -0.075 0.000 1.438 67 H HN 0.065 nan 8.280 nan 0.000 0.523 68 I N 2.051 122.598 120.570 -0.038 0.000 2.406 68 I HA 0.172 4.398 4.170 0.093 0.000 0.290 68 I C 0.732 176.837 176.117 -0.020 0.000 0.999 68 I CA -0.925 60.359 61.300 -0.027 0.000 1.124 68 I CB 1.705 39.663 38.000 -0.070 0.000 1.289 68 I HN 0.157 nan 8.210 nan 0.000 0.441 69 K N 4.217 124.622 120.400 0.007 0.000 2.524 69 K HA -0.073 4.302 4.320 0.093 0.000 0.279 69 K C 0.434 177.045 176.600 0.019 0.000 0.993 69 K CA 0.165 56.461 56.287 0.014 0.000 1.030 69 K CB 0.804 33.314 32.500 0.017 0.000 0.891 69 K HN 0.446 nan 8.250 nan 0.000 0.488 70 D N 2.747 123.169 120.400 0.036 0.000 2.133 70 D HA -0.188 4.508 4.640 0.093 0.000 0.195 70 D C 1.279 177.610 176.300 0.052 0.000 0.997 70 D CA 1.489 55.526 54.000 0.062 0.000 0.840 70 D CB 0.146 40.995 40.800 0.082 0.000 0.947 70 D HN 0.499 nan 8.370 nan 0.000 0.452 71 E N 0.226 120.450 120.200 0.040 0.000 2.033 71 E HA -0.168 4.237 4.350 0.093 0.000 0.199 71 E C 2.313 178.938 176.600 0.042 0.000 1.011 71 E CA 0.752 57.175 56.400 0.038 0.000 0.815 71 E CB -0.637 29.081 29.700 0.031 0.000 0.755 71 E HN 0.129 nan 8.360 nan 0.000 0.451 72 V N 0.873 120.811 119.914 0.041 0.000 2.287 72 V HA -0.275 3.901 4.120 0.093 0.000 0.248 72 V C 2.347 178.473 176.094 0.055 0.000 1.053 72 V CA 1.762 64.095 62.300 0.054 0.000 1.027 72 V CB -0.610 31.243 31.823 0.050 0.000 0.646 72 V HN 0.244 nan 8.190 nan 0.000 0.447 73 L N -0.288 120.956 121.223 0.035 0.000 2.079 73 L HA -0.244 4.151 4.340 0.093 0.000 0.210 73 L C 2.616 179.513 176.870 0.044 0.000 1.081 73 L CA 2.054 56.907 54.840 0.021 0.000 0.752 73 L CB -0.568 41.478 42.059 -0.022 0.000 0.896 73 L HN 0.443 nan 8.230 nan 0.000 0.433 74 E N 0.491 120.724 120.200 0.056 0.000 2.106 74 E HA -0.221 4.184 4.350 0.093 0.000 0.192 74 E C 2.022 178.646 176.600 0.039 0.000 0.984 74 E CA 1.077 57.510 56.400 0.056 0.000 0.806 74 E CB 0.189 29.920 29.700 0.053 0.000 0.750 74 E HN 0.423 nan 8.360 nan 0.000 0.458 75 K N -0.716 119.707 120.400 0.039 0.000 2.296 75 K HA -0.022 4.354 4.320 0.093 0.000 0.200 75 K C 1.895 178.505 176.600 0.017 0.000 1.048 75 K CA 0.823 57.129 56.287 0.031 0.000 0.966 75 K CB 0.227 32.753 32.500 0.043 0.000 0.754 75 K HN 0.207 nan 8.250 nan 0.000 0.466 76 C N 0.219 119.536 119.300 0.027 0.000 2.487 76 C HA 0.057 4.573 4.460 0.093 0.000 0.311 76 C C 2.263 177.252 174.990 -0.000 0.000 1.367 76 C CA -0.367 58.656 59.018 0.007 0.000 1.865 76 C CB -0.125 27.645 27.740 0.050 0.000 2.277 76 C HN 0.559 nan 8.230 nan 0.000 0.521 77 E N 2.139 122.350 120.200 0.019 0.000 2.257 77 E HA -0.394 4.012 4.350 0.093 0.000 0.229 77 E C 1.952 178.557 176.600 0.009 0.000 1.089 77 E CA 2.737 59.152 56.400 0.024 0.000 0.947 77 E CB -0.174 29.554 29.700 0.047 0.000 0.808 77 E HN 0.748 nan 8.360 nan 0.000 0.471 78 S N -0.148 115.550 115.700 -0.002 0.000 2.407 78 S HA -0.216 4.309 4.470 0.093 0.000 0.235 78 S C 1.663 176.242 174.600 -0.035 0.000 1.036 78 S CA 1.783 59.973 58.200 -0.016 0.000 1.013 78 S CB -0.190 62.996 63.200 -0.023 0.000 0.820 78 S HN 0.293 nan 8.310 nan 0.000 0.476 79 K N -0.278 120.091 120.400 -0.051 0.000 2.373 79 K HA 0.350 4.725 4.320 0.093 0.000 0.200 79 K C -0.406 176.156 176.600 -0.063 0.000 1.054 79 K CA -0.365 55.875 56.287 -0.078 0.000 1.065 79 K CB 0.196 32.620 32.500 -0.128 0.000 0.886 79 K HN 0.200 nan 8.250 nan 0.000 0.546 80 L N 3.086 124.295 121.223 -0.025 0.000 2.678 80 L HA -0.044 4.352 4.340 0.093 0.000 0.276 80 L C 1.048 177.924 176.870 0.010 0.000 1.142 80 L CA 0.207 55.055 54.840 0.013 0.000 0.961 80 L CB -0.111 41.979 42.059 0.051 0.000 1.291 80 L HN 0.045 nan 8.230 nan 0.000 0.476 81 I N 5.171 125.730 120.570 -0.019 0.000 2.039 81 I HA -0.146 4.079 4.170 0.093 0.000 0.233 81 I C -0.970 175.151 176.117 0.006 0.000 1.040 81 I CA 0.891 62.173 61.300 -0.030 0.000 1.308 81 I CB -2.211 35.750 38.000 -0.065 0.000 1.035 81 I HN 0.492 nan 8.210 nan 0.000 0.392 82 P HA 0.040 nan 4.420 nan 0.000 0.269 82 P C -0.272 177.106 177.300 0.130 0.000 1.252 82 P CA -0.123 63.022 63.100 0.075 0.000 0.780 82 P CB -0.290 31.458 31.700 0.080 0.000 0.829 83 N N 5.724 124.474 118.700 0.084 0.000 2.345 83 N HA -0.053 4.743 4.740 0.093 0.000 0.243 83 N C -1.604 173.946 175.510 0.067 0.000 1.246 83 N CA -0.742 52.353 53.050 0.074 0.000 0.863 83 N CB 0.218 38.746 38.487 0.069 0.000 1.096 83 N HN 0.265 nan 8.380 nan 0.000 0.446 84 P HA -0.054 nan 4.420 nan 0.000 0.247 84 P C 0.819 178.003 177.300 -0.194 0.000 1.225 84 P CA 0.656 63.629 63.100 -0.213 0.000 0.768 84 P CB 0.259 31.727 31.700 -0.386 0.000 1.020 85 Q N 0.742 120.593 119.800 0.084 0.000 2.014 85 Q HA -0.180 4.216 4.340 0.093 0.000 0.207 85 Q C 2.377 178.425 176.000 0.081 0.000 0.993 85 Q CA 2.194 58.116 55.803 0.199 0.000 0.850 85 Q CB -0.765 28.061 28.738 0.147 0.000 0.916 85 Q HN 0.245 nan 8.270 nan 0.000 0.417 86 A N 0.586 123.431 122.820 0.040 0.000 2.024 86 A HA -0.160 4.216 4.320 0.093 0.000 0.220 86 A C 2.023 179.569 177.584 -0.063 0.000 1.164 86 A CA 1.074 53.149 52.037 0.063 0.000 0.643 86 A CB -0.612 18.526 19.000 0.229 0.000 0.806 86 A HN 0.304 nan 8.150 nan 0.000 0.451 87 L N -2.159 118.921 121.223 -0.238 0.000 2.056 87 L HA -0.185 4.210 4.340 0.093 0.000 0.207 87 L C 2.512 179.177 176.870 -0.341 0.000 1.078 87 L CA 1.281 55.859 54.840 -0.437 0.000 0.749 87 L CB -0.672 40.978 42.059 -0.681 0.000 0.901 87 L HN 0.446 nan 8.230 nan 0.000 0.433 88 Y N -0.670 119.558 120.300 -0.120 0.000 2.224 88 Y HA -0.191 4.416 4.550 0.094 0.000 0.289 88 Y C 2.531 178.374 175.900 -0.095 0.000 1.146 88 Y CA 0.946 58.994 58.100 -0.087 0.000 1.182 88 Y CB -0.947 37.483 38.460 -0.050 0.000 0.983 88 Y HN -0.129 nan 8.280 nan 0.000 0.524 89 V N 0.088 120.011 119.914 0.016 0.000 2.515 89 V HA -0.222 3.954 4.120 0.093 0.000 0.250 89 V C 2.124 178.147 176.094 -0.119 0.000 1.058 89 V CA 1.624 63.880 62.300 -0.075 0.000 1.064 89 V CB -0.364 31.309 31.823 -0.250 0.000 0.675 89 V HN 0.341 nan 8.190 nan 0.000 0.461 90 K N 0.066 120.348 120.400 -0.196 0.000 2.365 90 K HA -0.061 4.314 4.320 0.093 0.000 0.197 90 K C 2.066 178.581 176.600 -0.142 0.000 1.042 90 K CA 0.328 56.440 56.287 -0.293 0.000 0.987 90 K CB -0.093 32.138 32.500 -0.448 0.000 0.779 90 K HN 0.367 nan 8.250 nan 0.000 0.484 91 K N 1.257 121.608 120.400 -0.082 0.000 2.281 91 K HA -0.089 4.286 4.320 0.093 0.000 0.203 91 K C 0.282 176.900 176.600 0.030 0.000 1.046 91 K CA 0.726 57.027 56.287 0.023 0.000 0.938 91 K CB 0.127 32.649 32.500 0.036 0.000 0.737 91 K HN -0.072 nan 8.250 nan 0.000 0.458 92 S N -0.718 114.977 115.700 -0.009 0.000 2.619 92 S HA 0.289 4.815 4.470 0.093 0.000 0.280 92 S C 0.095 174.666 174.600 -0.048 0.000 1.150 92 S CA -0.972 57.216 58.200 -0.020 0.000 0.978 92 S CB 1.709 64.907 63.200 -0.004 0.000 1.041 92 S HN 0.299 nan 8.310 nan 0.000 0.485 93 R N 4.099 124.562 120.500 -0.061 0.000 2.083 93 R HA 0.054 4.449 4.340 0.093 0.000 0.237 93 R C 1.716 177.963 176.300 -0.087 0.000 1.137 93 R CA 2.354 58.403 56.100 -0.086 0.000 0.951 93 R CB -0.649 29.604 30.300 -0.078 0.000 0.851 93 R HN 0.853 nan 8.270 nan 0.000 0.434 94 I N 0.032 120.568 120.570 -0.057 0.000 2.226 94 I HA -0.267 3.959 4.170 0.093 0.000 0.245 94 I C 2.670 178.792 176.117 0.008 0.000 1.100 94 I CA 1.474 62.751 61.300 -0.038 0.000 1.374 94 I CB -0.409 37.600 38.000 0.014 0.000 1.057 94 I HN 0.251 nan 8.210 nan 0.000 0.413 95 R N 0.959 121.478 120.500 0.031 0.000 2.127 95 R HA -0.241 4.154 4.340 0.093 0.000 0.238 95 R C 2.203 178.587 176.300 0.140 0.000 1.134 95 R CA 1.810 57.963 56.100 0.088 0.000 0.975 95 R CB -0.125 30.213 30.300 0.065 0.000 0.865 95 R HN 0.453 nan 8.270 nan 0.000 0.447 96 E N 0.155 120.394 120.200 0.066 0.000 2.028 96 E HA -0.187 4.218 4.350 0.093 0.000 0.190 96 E C 1.637 178.346 176.600 0.182 0.000 0.984 96 E CA 1.051 57.525 56.400 0.122 0.000 0.800 96 E CB 0.152 29.821 29.700 -0.051 0.000 0.758 96 E HN 0.045 nan 8.360 nan 0.000 0.448 97 K N 0.435 120.812 120.400 -0.037 0.000 2.063 97 K HA -0.134 4.242 4.320 0.093 0.000 0.208 97 K C 2.001 178.638 176.600 0.062 0.000 1.048 97 K CA 0.774 56.947 56.287 -0.189 0.000 0.928 97 K CB -0.443 31.506 32.500 -0.917 0.000 0.713 97 K HN 0.095 nan 8.250 nan 0.000 0.442 98 L N -0.222 121.082 121.223 0.135 0.000 2.079 98 L HA -0.129 4.266 4.340 0.093 0.000 0.210 98 L C 1.989 179.053 176.870 0.323 0.000 1.081 98 L CA 1.475 56.489 54.840 0.290 0.000 0.752 98 L CB -0.641 41.564 42.059 0.243 0.000 0.896 98 L HN 0.149 nan 8.230 nan 0.000 0.433 99 F N -0.451 119.628 119.950 0.215 0.000 2.060 99 F HA -0.208 4.374 4.527 0.093 0.000 0.295 99 F C 2.230 178.283 175.800 0.422 0.000 1.120 99 F CA 1.593 59.782 58.000 0.315 0.000 1.205 99 F CB -0.326 38.833 39.000 0.265 0.000 0.986 99 F HN -0.067 nan 8.300 nan 0.000 0.470 100 L N 0.124 121.620 121.223 0.455 0.000 2.079 100 L HA -0.237 4.159 4.340 0.093 0.000 0.210 100 L C 2.447 179.539 176.870 0.370 0.000 1.081 100 L CA 1.649 56.729 54.840 0.401 0.000 0.752 100 L CB -0.797 41.467 42.059 0.341 0.000 0.896 100 L HN 0.141 nan 8.230 nan 0.000 0.433 101 K N 1.629 122.220 120.400 0.318 0.000 2.009 101 K HA -0.219 4.156 4.320 0.093 0.000 0.210 101 K C 1.921 178.617 176.600 0.161 0.000 1.049 101 K CA 1.792 58.251 56.287 0.286 0.000 0.929 101 K CB -0.185 32.550 32.500 0.391 0.000 0.714 101 K HN 0.328 nan 8.250 nan 0.000 0.440 102 K N -1.321 119.140 120.400 0.101 0.000 2.551 102 K HA -0.067 4.308 4.320 0.093 0.000 0.192 102 K C 0.781 177.248 176.600 -0.223 0.000 1.027 102 K CA 0.918 57.174 56.287 -0.052 0.000 1.059 102 K CB -0.009 32.443 32.500 -0.080 0.000 0.831 102 K HN 0.281 nan 8.250 nan 0.000 0.508 103 H N -0.501 118.500 119.070 -0.115 0.000 2.705 103 H HA 0.141 4.753 4.556 0.093 0.000 0.269 103 H C 1.004 176.129 175.328 -0.338 0.000 0.998 103 H CA 0.859 56.776 56.048 -0.218 0.000 1.193 103 H CB 1.565 31.202 29.762 -0.209 0.000 1.485 103 H HN 0.582 nan 8.280 nan 0.000 0.521 104 G N 0.841 109.570 108.800 -0.118 0.000 2.238 104 G HA2 -0.233 3.783 3.960 0.093 0.000 0.217 104 G HA3 -0.233 3.783 3.960 0.093 0.000 0.217 104 G C 0.054 174.863 174.900 -0.151 0.000 0.996 104 G CA -0.287 44.702 45.100 -0.186 0.000 0.632 104 G HN 0.180 nan 8.290 nan 0.000 0.503 105 F N 2.801 122.801 119.950 0.083 0.000 2.553 105 F HA 0.385 4.968 4.527 0.094 0.000 0.356 105 F C -0.904 174.973 175.800 0.128 0.000 1.142 105 F CA -0.975 57.089 58.000 0.106 0.000 1.322 105 F CB 0.371 39.443 39.000 0.120 0.000 1.126 105 F HN -0.086 nan 8.300 nan 0.000 0.599 106 P HA 0.071 nan 4.420 nan 0.000 0.249 106 P C -0.645 176.821 177.300 0.276 0.000 1.737 106 P CA 0.083 63.334 63.100 0.251 0.000 1.128 106 P CB -0.205 31.622 31.700 0.212 0.000 1.942 107 V N 1.349 121.429 119.914 0.276 0.000 2.743 107 V HA 0.592 4.768 4.120 0.093 0.000 0.301 107 V C -1.887 174.369 176.094 0.270 0.000 1.057 107 V CA -2.484 59.982 62.300 0.276 0.000 1.006 107 V CB 0.760 32.751 31.823 0.280 0.000 1.024 107 V HN 0.176 nan 8.190 nan 0.000 0.473 108 P HA 0.188 nan 4.420 nan 0.000 0.272 108 P C -0.369 177.086 177.300 0.259 0.000 1.254 108 P CA -0.337 62.898 63.100 0.226 0.000 0.795 108 P CB 0.520 32.337 31.700 0.194 0.000 1.022 109 E N -0.085 120.224 120.200 0.182 0.000 2.344 109 E HA 0.302 4.707 4.350 0.093 0.000 0.270 109 E C -0.364 176.377 176.600 0.235 0.000 1.021 109 E CA 0.129 56.618 56.400 0.149 0.000 0.887 109 E CB 0.049 29.793 29.700 0.072 0.000 0.997 109 E HN 0.378 nan 8.360 nan 0.000 0.429 110 F N 1.520 121.517 119.950 0.078 0.000 2.643 110 F HA 0.676 5.259 4.527 0.093 0.000 0.314 110 F C -2.017 173.827 175.800 0.073 0.000 1.096 110 F CA -1.524 56.524 58.000 0.081 0.000 0.953 110 F CB 1.076 40.132 39.000 0.094 0.000 1.345 110 F HN 0.252 nan 8.300 nan 0.000 0.468 111 L N 3.865 125.213 121.223 0.208 0.000 2.476 111 L HA 0.720 5.116 4.340 0.093 0.000 0.269 111 L C -1.332 175.691 176.870 0.256 0.000 0.965 111 L CA -0.891 53.993 54.840 0.074 0.000 0.845 111 L CB 1.901 43.980 42.059 0.033 0.000 1.259 111 L HN 0.868 nan 8.230 nan 0.000 0.403 112 V N 3.473 123.541 119.914 0.257 0.000 2.509 112 V HA 0.845 5.021 4.120 0.093 0.000 0.284 112 V C -0.193 176.004 176.094 0.170 0.000 1.047 112 V CA -0.188 62.265 62.300 0.255 0.000 0.952 112 V CB 1.184 33.168 31.823 0.268 0.000 0.988 112 V HN 0.896 nan 8.190 nan 0.000 0.469 129 V N -1.143 118.730 119.914 -0.068 0.000 3.112 129 V HA 0.893 5.069 4.120 0.093 0.000 0.310 129 V C -1.018 175.100 176.094 0.040 0.000 1.364 129 V CA -0.849 61.471 62.300 0.033 0.000 1.058 129 V CB 1.841 33.692 31.823 0.046 0.000 1.079 129 V HN 0.302 nan 8.190 nan 0.000 0.463 130 V N 0.916 120.902 119.914 0.119 0.000 2.823 130 V HA 0.648 4.823 4.120 0.093 0.000 0.312 130 V C -0.699 175.459 176.094 0.107 0.000 1.072 130 V CA -0.401 61.977 62.300 0.130 0.000 0.937 130 V CB 1.780 33.730 31.823 0.212 0.000 1.013 130 V HN 0.768 nan 8.190 nan 0.000 0.430 131 I N 3.656 124.279 120.570 0.089 0.000 2.468 131 I HA 0.429 4.655 4.170 0.093 0.000 0.284 131 I C -0.512 175.667 176.117 0.103 0.000 1.038 131 I CA -0.585 60.774 61.300 0.097 0.000 1.083 131 I CB 1.795 39.834 38.000 0.064 0.000 1.223 131 I HN 0.479 nan 8.210 nan 0.000 0.443 132 K N 5.733 126.198 120.400 0.108 0.000 2.347 132 K HA 0.619 4.995 4.320 0.093 0.000 0.262 132 K C -0.036 176.621 176.600 0.096 0.000 1.052 132 K CA -0.507 55.826 56.287 0.077 0.000 0.946 132 K CB 1.882 34.404 32.500 0.036 0.000 1.220 132 K HN 0.686 nan 8.250 nan 0.000 0.450 133 A N 2.840 125.732 122.820 0.119 0.000 2.540 133 A HA -0.030 4.346 4.320 0.093 0.000 0.239 133 A C 0.546 178.112 177.584 -0.030 0.000 1.061 133 A CA 0.002 52.108 52.037 0.115 0.000 0.758 133 A CB 0.074 19.156 19.000 0.137 0.000 0.991 133 A HN 0.769 nan 8.150 nan 0.000 0.502 166 I N 4.659 125.383 120.570 0.256 0.000 2.382 166 I HA 0.473 4.699 4.170 0.093 0.000 0.286 166 I C -0.699 175.537 176.117 0.198 0.000 1.002 166 I CA -0.551 60.875 61.300 0.209 0.000 1.135 166 I CB 1.549 39.616 38.000 0.112 0.000 1.288 166 I HN 0.422 nan 8.210 nan 0.000 0.448 167 I N 6.257 126.954 120.570 0.211 0.000 2.304 167 I HA 0.322 4.547 4.170 0.093 0.000 0.291 167 I C 0.039 176.278 176.117 0.204 0.000 1.018 167 I CA -0.209 61.189 61.300 0.165 0.000 1.260 167 I CB 1.140 39.212 38.000 0.120 0.000 1.390 167 I HN 0.603 nan 8.210 nan 0.000 0.475 168 E N 5.978 126.286 120.200 0.181 0.000 2.256 168 E HA 0.265 4.671 4.350 0.093 0.000 0.267 168 E C -0.674 176.026 176.600 0.166 0.000 0.892 168 E CA -0.701 55.819 56.400 0.201 0.000 0.775 168 E CB 1.955 31.771 29.700 0.192 0.000 1.207 168 E HN 0.597 nan 8.360 nan 0.000 0.420 169 E N 2.490 122.779 120.200 0.149 0.000 2.425 169 E HA -0.034 4.372 4.350 0.093 0.000 0.258 169 E C -0.919 175.777 176.600 0.159 0.000 1.151 169 E CA -0.197 56.280 56.400 0.129 0.000 0.958 169 E CB 0.474 30.226 29.700 0.086 0.000 0.968 169 E HN 0.344 nan 8.360 nan 0.000 0.451 170 F N 4.240 124.176 119.950 -0.023 0.000 2.425 170 F HA 0.188 4.770 4.527 0.093 0.000 0.354 170 F C -0.674 175.067 175.800 -0.098 0.000 1.162 170 F CA -0.740 57.233 58.000 -0.046 0.000 1.250 170 F CB 0.060 39.042 39.000 -0.030 0.000 1.579 170 F HN 0.112 nan 8.300 nan 0.000 0.589 171 V N 5.246 124.945 119.914 -0.358 0.000 2.621 171 V HA -0.201 3.975 4.120 0.093 0.000 0.300 171 V C 0.547 176.403 176.094 -0.395 0.000 1.031 171 V CA 0.483 62.540 62.300 -0.404 0.000 1.210 171 V CB -0.589 30.739 31.823 -0.825 0.000 0.864 171 V HN 0.462 nan 8.190 nan 0.000 0.477 172 K N 6.554 126.803 120.400 -0.251 0.000 2.220 172 K HA 0.387 4.762 4.320 0.093 0.000 0.283 172 K C -0.370 176.117 176.600 -0.189 0.000 1.098 172 K CA -0.017 56.096 56.287 -0.290 0.000 0.928 172 K CB 0.163 32.580 32.500 -0.139 0.000 1.214 172 K HN 0.634 nan 8.250 nan 0.000 0.442 173 F N -1.087 118.781 119.950 -0.138 0.000 2.523 173 F HA 0.382 4.965 4.527 0.094 0.000 0.329 173 F C 1.280 177.103 175.800 0.039 0.000 1.061 173 F CA -1.338 56.648 58.000 -0.024 0.000 0.967 173 F CB 1.016 40.037 39.000 0.035 0.000 1.218 173 F HN 0.330 nan 8.300 nan 0.000 0.480 174 E N 0.922 121.317 120.200 0.325 0.000 2.112 174 E HA 0.341 4.746 4.350 0.093 0.000 0.190 174 E C -0.017 176.843 176.600 0.434 0.000 0.979 174 E CA 0.913 57.475 56.400 0.270 0.000 0.814 174 E CB 0.213 30.049 29.700 0.228 0.000 0.762 174 E HN 0.846 nan 8.360 nan 0.000 0.460 175 A N 0.098 123.258 122.820 0.567 0.000 2.566 175 A HA 0.414 4.789 4.320 0.093 0.000 0.290 175 A C -1.587 176.054 177.584 0.095 0.000 1.071 175 A CA -0.754 51.541 52.037 0.431 0.000 0.658 175 A CB 1.143 20.430 19.000 0.479 0.000 1.285 175 A HN 0.111 nan 8.150 nan 0.000 0.427 176 E N 0.212 120.253 120.200 -0.265 0.000 2.179 176 E HA 0.671 5.076 4.350 0.093 0.000 0.275 176 E C -0.635 175.781 176.600 -0.307 0.000 0.945 176 E CA -0.477 55.694 56.400 -0.383 0.000 0.792 176 E CB 2.160 31.592 29.700 -0.448 0.000 1.125 176 E HN 0.680 nan 8.360 nan 0.000 0.397 177 I N -1.487 118.995 120.570 -0.147 0.000 3.191 177 I HA 0.688 4.914 4.170 0.093 0.000 0.313 177 I C -0.886 175.235 176.117 0.006 0.000 1.193 177 I CA -0.843 60.433 61.300 -0.039 0.000 0.968 177 I CB 2.419 40.496 38.000 0.128 0.000 1.262 177 I HN 0.491 nan 8.210 nan 0.000 0.456 178 S N 1.567 117.300 115.700 0.054 0.000 2.564 178 S HA 0.687 5.212 4.470 0.093 0.000 0.274 178 S C -1.166 173.535 174.600 0.169 0.000 1.124 178 S CA -0.736 57.494 58.200 0.049 0.000 0.869 178 S CB 1.461 64.610 63.200 -0.085 0.000 1.105 178 S HN 1.025 nan 8.310 nan 0.000 0.472 179 C N 3.238 122.663 119.300 0.209 0.000 2.397 179 C HA 0.733 5.248 4.460 0.093 0.000 0.325 179 C C -0.966 174.193 174.990 0.282 0.000 1.201 179 C CA -0.692 58.504 59.018 0.296 0.000 1.377 179 C CB -1.097 26.868 27.740 0.376 0.000 2.038 179 C HN 0.877 nan 8.230 nan 0.000 0.457 180 I N 5.946 126.712 120.570 0.327 0.000 2.378 180 I HA 0.568 4.794 4.170 0.093 0.000 0.291 180 I C 0.796 177.142 176.117 0.381 0.000 0.992 180 I CA -0.015 61.456 61.300 0.285 0.000 1.154 180 I CB 1.638 39.730 38.000 0.154 0.000 1.315 180 I HN 0.839 nan 8.210 nan 0.000 0.448 181 G N 4.993 113.943 108.800 0.250 0.000 2.511 181 G HA2 0.728 4.744 3.960 0.093 0.000 0.318 181 G HA3 0.728 4.744 3.960 0.093 0.000 0.318 181 G C -1.170 173.673 174.900 -0.096 0.000 1.210 181 G CA -0.483 44.557 45.100 -0.100 0.000 0.969 181 G HN 0.335 nan 8.290 nan 0.000 0.484 182 V N 0.698 120.456 119.914 -0.260 0.000 2.577 182 V HA 0.630 4.806 4.120 0.093 0.000 0.303 182 V C -0.267 175.676 176.094 -0.252 0.000 1.042 182 V CA -0.943 61.252 62.300 -0.174 0.000 0.872 182 V CB 1.745 33.480 31.823 -0.148 0.000 0.998 182 V HN 0.719 nan 8.190 nan 0.000 0.423 183 R N 2.279 122.672 120.500 -0.178 0.000 2.561 183 R HA 0.498 4.894 4.340 0.093 0.000 0.297 183 R C -1.182 175.033 176.300 -0.142 0.000 0.969 183 R CA -0.515 55.481 56.100 -0.173 0.000 0.879 183 R CB 2.510 32.732 30.300 -0.130 0.000 1.178 183 R HN 1.043 nan 8.270 nan 0.000 0.445 184 D N 0.791 121.098 120.400 -0.155 0.000 2.466 184 D HA 0.110 4.806 4.640 0.093 0.000 0.262 184 D C 1.007 177.259 176.300 -0.081 0.000 1.177 184 D CA -0.662 53.266 54.000 -0.120 0.000 1.035 184 D CB 0.917 41.635 40.800 -0.137 0.000 1.105 184 D HN 0.345 nan 8.370 nan 0.000 0.551 185 R N -0.493 119.969 120.500 -0.064 0.000 2.096 185 R HA -0.141 4.254 4.340 0.093 0.000 0.235 185 R C 1.345 177.621 176.300 -0.039 0.000 1.127 185 R CA 1.305 57.377 56.100 -0.046 0.000 0.968 185 R CB -0.107 30.169 30.300 -0.040 0.000 0.861 185 R HN 0.574 nan 8.270 nan 0.000 0.440 186 E N -1.089 119.086 120.200 -0.042 0.000 2.515 186 E HA -0.019 4.387 4.350 0.093 0.000 0.201 186 E C 0.775 177.358 176.600 -0.028 0.000 1.071 186 E CA 0.468 56.850 56.400 -0.031 0.000 0.880 186 E CB 0.198 29.881 29.700 -0.029 0.000 0.828 186 E HN 0.689 nan 8.360 nan 0.000 0.540 187 G N 2.146 110.923 108.800 -0.039 0.000 2.176 187 G HA2 -0.352 3.663 3.960 0.093 0.000 0.253 187 G HA3 -0.352 3.663 3.960 0.093 0.000 0.253 187 G C 0.364 175.244 174.900 -0.033 0.000 0.979 187 G CA 0.307 45.387 45.100 -0.033 0.000 0.641 187 G HN 0.276 nan 8.290 nan 0.000 0.530 188 K N 0.928 121.300 120.400 -0.047 0.000 2.436 188 K HA 0.437 4.813 4.320 0.093 0.000 0.275 188 K C -0.261 176.285 176.600 -0.089 0.000 0.999 188 K CA 0.884 57.149 56.287 -0.036 0.000 0.980 188 K CB 0.375 32.840 32.500 -0.058 0.000 0.919 188 K HN 0.139 nan 8.250 nan 0.000 0.484 189 T N 3.305 117.856 114.554 -0.006 0.000 2.886 189 T HA 0.468 4.873 4.350 0.093 0.000 0.292 189 T C -1.831 172.898 174.700 0.048 0.000 1.012 189 T CA -0.621 61.408 62.100 -0.119 0.000 0.982 189 T CB 0.376 69.161 68.868 -0.138 0.000 1.018 189 T HN 0.377 nan 8.240 nan 0.000 0.451 190 Y N 2.652 122.610 120.300 -0.569 0.000 2.499 190 Y HA 0.751 5.353 4.550 0.088 0.000 0.347 190 Y C -0.660 174.744 175.900 -0.827 0.000 0.987 190 Y CA -1.970 55.834 58.100 -0.493 0.000 1.044 190 Y CB 1.575 39.827 38.460 -0.346 0.000 1.245 190 Y HN 0.594 nan 8.280 nan 0.000 0.461 191 F N 0.748 120.684 119.950 -0.024 0.000 2.576 191 F HA 0.543 5.126 4.527 0.093 0.000 0.313 191 F C -0.877 174.864 175.800 -0.098 0.000 1.078 191 F CA -1.370 56.621 58.000 -0.014 0.000 0.921 191 F CB 1.331 40.358 39.000 0.046 0.000 1.232 191 F HN 0.263 nan 8.300 nan 0.000 0.459 192 Y N 1.238 121.700 120.300 0.271 0.000 2.354 192 Y HA 0.455 5.058 4.550 0.088 0.000 0.322 192 Y C -2.015 174.070 175.900 0.307 0.000 1.253 192 Y CA -2.172 56.080 58.100 0.252 0.000 1.272 192 Y CB 0.433 39.014 38.460 0.201 0.000 1.255 192 Y HN 0.309 nan 8.280 nan 0.000 0.500 193 P HA -0.024 nan 4.420 nan 0.000 0.266 193 P C -1.310 176.183 177.300 0.323 0.000 1.193 193 P CA 0.100 63.392 63.100 0.320 0.000 0.770 193 P CB 0.373 32.223 31.700 0.251 0.000 0.836 194 Q N 4.055 123.976 119.800 0.201 0.000 2.377 194 Q HA 0.243 4.639 4.340 0.093 0.000 0.249 194 Q C -1.966 174.135 176.000 0.168 0.000 1.005 194 Q CA -1.743 54.175 55.803 0.193 0.000 0.912 194 Q CB 0.522 29.349 28.738 0.148 0.000 1.223 194 Q HN 0.364 nan 8.270 nan 0.000 0.459 195 P HA -0.008 nan 4.420 nan 0.000 0.277 195 P C -1.009 176.199 177.300 -0.153 0.000 1.240 195 P CA -0.394 62.665 63.100 -0.069 0.000 0.798 195 P CB 0.673 32.307 31.700 -0.111 0.000 0.979 196 F N 3.367 122.910 119.950 -0.678 0.000 2.413 196 F HA 0.259 4.840 4.527 0.090 0.000 0.359 196 F C -0.030 175.378 175.800 -0.653 0.000 1.122 196 F CA -0.429 56.958 58.000 -1.021 0.000 1.160 196 F CB -0.068 37.839 39.000 -1.823 0.000 1.146 196 F HN 0.127 nan 8.300 nan 0.000 0.514 197 N N 5.189 123.349 118.700 -0.900 0.000 2.426 197 N HA 0.188 4.983 4.740 0.093 0.000 0.275 197 N C -1.037 173.856 175.510 -1.029 0.000 1.019 197 N CA -0.586 52.001 53.050 -0.772 0.000 0.941 197 N CB 1.667 39.873 38.487 -0.469 0.000 1.123 197 N HN 0.424 nan 8.380 nan 0.000 0.486 198 K N 1.803 121.580 120.400 -1.038 0.000 2.339 198 K HA 0.339 4.715 4.320 0.093 0.000 0.264 198 K C -1.194 174.949 176.600 -0.761 0.000 0.986 198 K CA -0.429 55.300 56.287 -0.929 0.000 0.866 198 K CB 0.146 31.803 32.500 -1.406 0.000 1.103 198 K HN 0.523 nan 8.250 nan 0.000 0.441 199 H N 0.939 119.842 119.070 -0.279 0.000 2.616 199 H HA 0.508 5.120 4.556 0.094 0.000 0.353 199 H C -0.904 174.399 175.328 -0.042 0.000 1.170 199 H CA -0.772 55.194 56.048 -0.137 0.000 1.212 199 H CB 1.712 31.418 29.762 -0.093 0.000 1.653 199 H HN 0.564 nan 8.280 nan 0.000 0.537 200 E N 1.103 121.385 120.200 0.137 0.000 2.278 200 E HA 0.189 4.595 4.350 0.093 0.000 0.272 200 E C -0.806 175.873 176.600 0.132 0.000 0.890 200 E CA -0.575 55.906 56.400 0.135 0.000 0.770 200 E CB 1.122 30.903 29.700 0.135 0.000 1.212 200 E HN 0.713 nan 8.360 nan 0.000 0.415 201 E N 2.846 123.125 120.200 0.131 0.000 2.722 201 E HA -0.250 4.155 4.350 0.093 0.000 0.265 201 E C 0.415 177.074 176.600 0.097 0.000 1.081 201 E CA 1.701 58.165 56.400 0.108 0.000 0.781 201 E CB -1.544 28.209 29.700 0.088 0.000 1.372 201 E HN 1.023 nan 8.360 nan 0.000 0.423 202 G N -0.948 107.918 108.800 0.110 0.000 2.147 202 G HA2 -0.290 3.725 3.960 0.093 0.000 0.244 202 G HA3 -0.290 3.725 3.960 0.093 0.000 0.244 202 G C 0.247 175.200 174.900 0.089 0.000 1.005 202 G CA 0.212 45.352 45.100 0.067 0.000 0.713 202 G HN 0.453 nan 8.290 nan 0.000 0.515 203 I N 0.748 121.403 120.570 0.141 0.000 2.436 203 I HA 0.324 4.550 4.170 0.093 0.000 0.289 203 I C 0.503 176.698 176.117 0.129 0.000 1.010 203 I CA -1.140 60.238 61.300 0.130 0.000 1.098 203 I CB 1.725 39.776 38.000 0.084 0.000 1.266 203 I HN -0.020 nan 8.210 nan 0.000 0.434 204 L N 6.944 128.226 121.223 0.098 0.000 2.513 204 L HA 0.062 4.458 4.340 0.093 0.000 0.272 204 L C 0.452 177.250 176.870 -0.120 0.000 1.187 204 L CA 0.855 55.586 54.840 -0.182 0.000 0.895 204 L CB 0.705 42.668 42.059 -0.160 0.000 1.147 204 L HN 0.633 nan 8.230 nan 0.000 0.483 205 I N 6.212 126.656 120.570 -0.209 0.000 3.300 205 I HA 0.097 4.323 4.170 0.093 0.000 0.279 205 I C 0.123 176.254 176.117 0.022 0.000 1.172 205 I CA 0.550 61.819 61.300 -0.053 0.000 1.431 205 I CB -0.480 37.480 38.000 -0.066 0.000 1.240 205 I HN 0.698 nan 8.210 nan 0.000 0.453 206 Y N 0.982 121.181 120.300 -0.169 0.000 2.702 206 Y HA 0.562 5.166 4.550 0.090 0.000 0.336 206 Y C -1.440 174.396 175.900 -0.107 0.000 1.203 206 Y CA -2.000 56.042 58.100 -0.097 0.000 1.072 206 Y CB 0.522 38.920 38.460 -0.104 0.000 1.327 206 Y HN 0.179 nan 8.280 nan 0.000 0.456 207 N N 0.056 118.905 118.700 0.248 0.000 3.106 207 N HA 0.693 5.488 4.740 0.093 0.000 0.253 207 N C -1.940 173.718 175.510 0.247 0.000 1.506 207 N CA -0.521 52.583 53.050 0.089 0.000 0.876 207 N CB 2.265 40.681 38.487 -0.119 0.000 1.452 207 N HN 1.285 nan 8.380 nan 0.000 0.542 208 Y N -2.821 117.489 120.300 0.017 0.000 2.662 208 Y HA 0.684 5.287 4.550 0.089 0.000 0.334 208 Y C -1.787 174.005 175.900 -0.181 0.000 1.185 208 Y CA -1.288 56.759 58.100 -0.090 0.000 1.074 208 Y CB 0.288 38.750 38.460 0.004 0.000 1.330 208 Y HN 0.665 nan 8.280 nan 0.000 0.458 209 V N -0.827 119.054 119.914 -0.056 0.000 3.040 209 V HA 0.898 5.074 4.120 0.093 0.000 0.312 209 V C -2.930 173.176 176.094 0.020 0.000 1.115 209 V CA -2.562 59.661 62.300 -0.128 0.000 0.998 209 V CB 2.130 33.588 31.823 -0.609 0.000 1.042 209 V HN 0.804 nan 8.190 nan 0.000 0.433 210 P HA 0.311 nan 4.420 nan 0.000 0.276 210 P C -1.140 176.292 177.300 0.220 0.000 1.244 210 P CA 0.322 63.466 63.100 0.074 0.000 0.801 210 P CB 1.850 33.584 31.700 0.055 0.000 1.006 211 Y N 1.272 121.581 120.300 0.014 0.000 3.299 211 Y HA 0.536 5.141 4.550 0.091 0.000 0.195 211 Y C -0.660 175.254 175.900 0.023 0.000 0.972 211 Y CA 0.560 58.676 58.100 0.027 0.000 1.633 211 Y CB 0.174 38.602 38.460 -0.054 0.000 1.465 211 Y HN 0.588 nan 8.280 nan 0.000 0.367 212 A N 0.760 123.535 122.820 -0.075 0.000 2.566 212 A HA 0.726 5.101 4.320 0.093 0.000 0.292 212 A C -1.140 176.426 177.584 -0.031 0.000 1.112 212 A CA -0.547 51.386 52.037 -0.173 0.000 0.707 212 A CB 1.665 20.536 19.000 -0.216 0.000 1.302 212 A HN 0.186 nan 8.150 nan 0.000 0.409 213 K N 1.571 121.934 120.400 -0.062 0.000 3.481 213 K HA 0.299 4.675 4.320 0.093 0.000 0.166 213 K C -1.392 175.156 176.600 -0.087 0.000 1.032 213 K CA -0.129 56.134 56.287 -0.040 0.000 0.776 213 K CB 0.015 32.501 32.500 -0.023 0.000 0.797 213 K HN 0.698 nan 8.250 nan 0.000 0.516 214 L N 2.117 123.273 121.223 -0.112 0.000 2.499 214 L HA 0.076 4.471 4.340 0.093 0.000 0.273 214 L C 1.611 178.374 176.870 -0.178 0.000 1.195 214 L CA 0.117 54.869 54.840 -0.147 0.000 0.882 214 L CB 0.578 42.530 42.059 -0.178 0.000 1.133 214 L HN 0.336 nan 8.230 nan 0.000 0.483 215 K N 2.494 122.799 120.400 -0.158 0.000 2.148 215 K HA -0.180 4.196 4.320 0.093 0.000 0.204 215 K C 1.745 178.231 176.600 -0.190 0.000 1.050 215 K CA 1.312 57.498 56.287 -0.169 0.000 0.942 215 K CB 0.147 32.574 32.500 -0.122 0.000 0.724 215 K HN 0.728 nan 8.250 nan 0.000 0.446 216 E N -0.099 119.988 120.200 -0.187 0.000 2.110 216 E HA -0.185 4.220 4.350 0.093 0.000 0.193 216 E C 1.744 178.175 176.600 -0.281 0.000 0.988 216 E CA 0.957 57.245 56.400 -0.186 0.000 0.804 216 E CB -0.071 29.527 29.700 -0.170 0.000 0.745 216 E HN 0.445 nan 8.360 nan 0.000 0.458 217 A N 1.226 123.776 122.820 -0.450 0.000 1.902 217 A HA -0.214 4.162 4.320 0.093 0.000 0.217 217 A C 1.921 179.368 177.584 -0.228 0.000 1.181 217 A CA 1.578 53.202 52.037 -0.687 0.000 0.623 217 A CB -0.431 18.170 19.000 -0.665 0.000 0.818 217 A HN 0.285 nan 8.150 nan 0.000 0.443 218 E N -0.411 119.604 120.200 -0.308 0.000 2.047 218 E HA -0.183 4.223 4.350 0.093 0.000 0.191 218 E C 2.032 178.404 176.600 -0.381 0.000 0.987 218 E CA 1.181 57.247 56.400 -0.557 0.000 0.799 218 E CB -0.203 28.956 29.700 -0.902 0.000 0.752 218 E HN 0.716 nan 8.360 nan 0.000 0.449 219 E N 0.740 120.806 120.200 -0.225 0.000 2.085 219 E HA -0.198 4.208 4.350 0.093 0.000 0.194 219 E C 2.158 178.789 176.600 0.052 0.000 0.994 219 E CA 0.900 57.253 56.400 -0.079 0.000 0.801 219 E CB -0.098 29.569 29.700 -0.055 0.000 0.743 219 E HN 0.262 nan 8.360 nan 0.000 0.453 220 I N 0.781 121.418 120.570 0.111 0.000 2.226 220 I HA -0.268 3.957 4.170 0.093 0.000 0.245 220 I C 2.377 178.610 176.117 0.194 0.000 1.100 220 I CA 1.188 62.665 61.300 0.296 0.000 1.374 220 I CB -0.389 37.859 38.000 0.413 0.000 1.057 220 I HN 0.143 nan 8.210 nan 0.000 0.413 221 T N 0.319 114.991 114.554 0.196 0.000 2.737 221 T HA -0.231 4.175 4.350 0.093 0.000 0.265 221 T C 1.922 176.678 174.700 0.093 0.000 1.038 221 T CA 1.429 63.640 62.100 0.184 0.000 1.144 221 T CB -0.208 68.888 68.868 0.379 0.000 0.866 221 T HN 0.291 nan 8.240 nan 0.000 0.434 222 K N 0.714 121.238 120.400 0.207 0.000 2.097 222 K HA -0.141 4.234 4.320 0.093 0.000 0.206 222 K C 2.492 179.120 176.600 0.046 0.000 1.049 222 K CA 1.054 57.467 56.287 0.210 0.000 0.933 222 K CB -0.009 32.668 32.500 0.297 0.000 0.717 222 K HN -0.025 nan 8.250 nan 0.000 0.442 223 R N 1.180 121.727 120.500 0.078 0.000 2.070 223 R HA 0.020 4.416 4.340 0.093 0.000 0.233 223 R C 0.809 177.129 176.300 0.034 0.000 1.137 223 R CA 1.098 57.268 56.100 0.117 0.000 0.945 223 R CB -0.863 29.614 30.300 0.294 0.000 0.845 223 R HN 0.164 nan 8.270 nan 0.000 0.430 227 L N 1.491 122.696 121.223 -0.030 0.000 2.042 227 L HA -0.109 4.286 4.340 0.093 0.000 0.210 227 L C 1.992 178.889 176.870 0.045 0.000 1.076 227 L CA 1.392 56.250 54.840 0.030 0.000 0.749 227 L CB -0.277 41.806 42.059 0.041 0.000 0.893 227 L HN 0.145 nan 8.230 nan 0.000 0.432 228 L N -1.016 120.197 121.223 -0.017 0.000 2.629 228 L HA 0.065 4.461 4.340 0.093 0.000 0.230 228 L C -0.013 176.869 176.870 0.020 0.000 1.151 228 L CA -0.159 54.692 54.840 0.018 0.000 0.924 228 L CB -0.360 41.706 42.059 0.011 0.000 1.137 228 L HN 0.228 nan 8.230 nan 0.000 0.457 229 D N 1.376 121.775 120.400 -0.002 0.000 2.686 229 D HA -0.190 4.505 4.640 0.093 0.000 0.235 229 D C 0.171 176.472 176.300 0.002 0.000 1.160 229 D CA 0.646 54.647 54.000 0.001 0.000 0.645 229 D CB -0.481 40.333 40.800 0.023 0.000 1.039 229 D HN 0.161 nan 8.370 nan 0.000 0.423 230 I N 1.095 121.652 120.570 -0.022 0.000 2.471 230 I HA 0.050 4.275 4.170 0.093 0.000 0.286 230 I C 0.884 176.991 176.117 -0.016 0.000 1.079 230 I CA 0.091 61.395 61.300 0.006 0.000 1.398 230 I CB 1.338 39.344 38.000 0.010 0.000 1.403 230 I HN -0.208 nan 8.210 nan 0.000 0.530 231 V N 6.602 126.514 119.914 -0.004 0.000 2.357 231 V HA 0.812 4.988 4.120 0.093 0.000 0.281 231 V C 0.472 176.547 176.094 -0.031 0.000 1.015 231 V CA 0.080 62.361 62.300 -0.031 0.000 0.827 231 V CB 0.863 32.666 31.823 -0.033 0.000 1.018 231 V HN 1.139 nan 8.190 nan 0.000 0.432 232 G N 4.150 112.926 108.800 -0.040 0.000 2.366 232 G HA2 0.188 4.204 3.960 0.093 0.000 0.190 232 G HA3 0.188 4.204 3.960 0.093 0.000 0.190 232 G C -1.316 173.572 174.900 -0.021 0.000 1.299 232 G CA -0.069 45.005 45.100 -0.043 0.000 1.056 232 G HN 0.529 nan 8.290 nan 0.000 0.468 233 V N 0.633 120.542 119.914 -0.009 0.000 2.667 233 V HA 0.814 4.989 4.120 0.093 0.000 0.308 233 V C -0.987 175.184 176.094 0.128 0.000 1.048 233 V CA -0.422 61.895 62.300 0.028 0.000 0.928 233 V CB 1.626 33.425 31.823 -0.041 0.000 1.004 233 V HN 0.906 nan 8.190 nan 0.000 0.444 234 F N 1.913 121.850 119.950 -0.022 0.000 2.573 234 F HA 0.645 5.227 4.527 0.091 0.000 0.316 234 F C -0.160 175.648 175.800 0.013 0.000 1.148 234 F CA -0.021 57.984 58.000 0.009 0.000 0.940 234 F CB 2.176 41.173 39.000 -0.005 0.000 1.214 234 F HN 0.476 nan 8.300 nan 0.000 0.448 235 T N 5.327 119.777 114.554 -0.173 0.000 2.829 235 T HA 0.710 5.116 4.350 0.093 0.000 0.280 235 T C -1.177 173.403 174.700 -0.200 0.000 0.999 235 T CA -0.619 61.397 62.100 -0.139 0.000 0.983 235 T CB 1.764 70.456 68.868 -0.293 0.000 0.968 235 T HN 0.347 nan 8.240 nan 0.000 0.446 236 V N 2.987 122.825 119.914 -0.127 0.000 2.588 236 V HA 0.435 4.610 4.120 0.093 0.000 0.304 236 V C -0.313 175.477 176.094 -0.507 0.000 1.042 236 V CA -0.931 61.187 62.300 -0.303 0.000 0.877 236 V CB 1.972 33.632 31.823 -0.273 0.000 0.996 236 V HN 0.853 nan 8.190 nan 0.000 0.425 237 E N 3.564 123.386 120.200 -0.631 0.000 2.151 237 E HA 0.625 5.031 4.350 0.093 0.000 0.275 237 E C -1.508 174.627 176.600 -0.775 0.000 0.936 237 E CA -0.311 55.747 56.400 -0.569 0.000 0.777 237 E CB 1.926 31.337 29.700 -0.481 0.000 1.108 237 E HN 0.503 nan 8.360 nan 0.000 0.401 238 F N 1.255 121.001 119.950 -0.339 0.000 2.594 238 F HA 0.490 5.072 4.527 0.091 0.000 0.335 238 F C -0.285 175.214 175.800 -0.501 0.000 1.058 238 F CA -0.902 56.894 58.000 -0.339 0.000 0.981 238 F CB 0.947 39.868 39.000 -0.131 0.000 1.289 238 F HN 0.335 nan 8.300 nan 0.000 0.490 239 F N 2.551 122.547 119.950 0.077 0.000 2.427 239 F HA 0.388 4.972 4.527 0.094 0.000 0.346 239 F C -0.307 175.526 175.800 0.055 0.000 1.120 239 F CA -0.921 57.020 58.000 -0.099 0.000 1.033 239 F CB 1.293 40.259 39.000 -0.058 0.000 1.126 239 F HN 0.050 nan 8.300 nan 0.000 0.462 240 L N 6.243 127.611 121.223 0.242 0.000 2.255 240 L HA 0.472 4.867 4.340 0.093 0.000 0.289 240 L C -0.924 176.102 176.870 0.260 0.000 1.046 240 L CA -0.313 54.656 54.840 0.216 0.000 0.816 240 L CB 0.505 42.691 42.059 0.212 0.000 1.197 240 L HN 0.530 nan 8.230 nan 0.000 0.427 241 L N 5.099 126.438 121.223 0.193 0.000 2.350 241 L HA 0.285 4.680 4.340 0.093 0.000 0.275 241 L C 1.563 178.502 176.870 0.115 0.000 1.099 241 L CA -0.350 54.586 54.840 0.160 0.000 0.808 241 L CB 0.808 42.942 42.059 0.124 0.000 1.149 241 L HN 0.633 nan 8.230 nan 0.000 0.442 242 K N 1.568 122.028 120.400 0.099 0.000 2.293 242 K HA -0.217 4.158 4.320 0.093 0.000 0.204 242 K C 1.082 177.712 176.600 0.051 0.000 1.045 242 K CA 1.921 58.252 56.287 0.073 0.000 0.933 242 K CB 0.062 32.594 32.500 0.054 0.000 0.736 242 K HN 0.845 nan 8.250 nan 0.000 0.463 243 D N -1.919 118.509 120.400 0.047 0.000 2.339 243 D HA 0.017 4.713 4.640 0.093 0.000 0.217 243 D C 1.141 177.454 176.300 0.022 0.000 1.050 243 D CA 0.881 54.899 54.000 0.030 0.000 0.856 243 D CB 0.441 41.258 40.800 0.028 0.000 0.922 243 D HN 0.380 nan 8.370 nan 0.000 0.518 244 G N 0.651 109.468 108.800 0.029 0.000 2.195 244 G HA2 -0.266 3.750 3.960 0.093 0.000 0.224 244 G HA3 -0.266 3.750 3.960 0.093 0.000 0.224 244 G C 0.358 175.258 174.900 -0.000 0.000 0.990 244 G CA -0.198 44.907 45.100 0.008 0.000 0.639 244 G HN 0.402 nan 8.290 nan 0.000 0.514 245 R N -0.018 120.495 120.500 0.021 0.000 2.560 245 R HA 0.606 5.002 4.340 0.093 0.000 0.270 245 R C 0.452 176.777 176.300 0.041 0.000 1.074 245 R CA 0.180 56.292 56.100 0.019 0.000 1.140 245 R CB 1.521 31.844 30.300 0.039 0.000 1.073 245 R HN 0.585 nan 8.270 nan 0.000 0.527 246 V N -0.296 119.629 119.914 0.018 0.000 2.769 246 V HA 0.634 4.810 4.120 0.093 0.000 0.312 246 V C -0.633 175.583 176.094 0.204 0.000 1.061 246 V CA -1.057 61.281 62.300 0.062 0.000 0.931 246 V CB 1.857 33.546 31.823 -0.224 0.000 1.010 246 V HN 0.513 nan 8.190 nan 0.000 0.433 247 L N 3.674 125.108 121.223 0.351 0.000 2.365 247 L HA 0.586 4.981 4.340 0.093 0.000 0.273 247 L C -0.389 176.723 176.870 0.403 0.000 1.000 247 L CA -0.722 54.351 54.840 0.387 0.000 0.819 247 L CB 2.235 44.531 42.059 0.394 0.000 1.284 247 L HN 0.577 nan 8.230 nan 0.000 0.418 248 I N 2.475 123.229 120.570 0.308 0.000 2.581 248 I HA -0.057 4.169 4.170 0.093 0.000 0.285 248 I C 1.157 177.219 176.117 -0.091 0.000 1.129 248 I CA 0.459 61.749 61.300 -0.016 0.000 1.397 248 I CB 0.454 38.447 38.000 -0.013 0.000 1.399 248 I HN 0.782 nan 8.210 nan 0.000 0.537 249 N N 5.255 123.715 118.700 -0.399 0.000 2.176 249 N HA -0.012 4.784 4.740 0.093 0.000 0.187 249 N C 0.478 175.817 175.510 -0.286 0.000 1.043 249 N CA 0.446 53.212 53.050 -0.474 0.000 0.851 249 N CB 0.629 38.464 38.487 -1.086 0.000 1.018 249 N HN 0.740 nan 8.380 nan 0.000 0.436 250 E N -1.397 118.592 120.200 -0.352 0.000 2.401 250 E HA 0.221 4.627 4.350 0.093 0.000 0.280 250 E C -1.766 174.678 176.600 -0.260 0.000 1.039 250 E CA -0.775 55.463 56.400 -0.270 0.000 0.814 250 E CB 1.026 30.559 29.700 -0.278 0.000 1.275 250 E HN 0.201 nan 8.360 nan 0.000 0.448 251 F N 0.486 120.238 119.950 -0.329 0.000 2.611 251 F HA 0.955 5.537 4.527 0.091 0.000 0.324 251 F C -1.307 174.226 175.800 -0.444 0.000 1.061 251 F CA -0.814 56.930 58.000 -0.427 0.000 0.954 251 F CB 1.911 40.671 39.000 -0.400 0.000 1.301 251 F HN 0.439 nan 8.300 nan 0.000 0.482 252 A N 2.535 125.128 122.820 -0.379 0.000 2.414 252 A HA 0.623 4.999 4.320 0.093 0.000 0.286 252 A C -2.888 174.436 177.584 -0.434 0.000 1.073 252 A CA -1.614 50.216 52.037 -0.344 0.000 0.727 252 A CB 1.219 20.154 19.000 -0.108 0.000 1.215 252 A HN 0.573 nan 8.150 nan 0.000 0.430 253 P HA 0.190 nan 4.420 nan 0.000 0.220 253 P C -0.450 176.867 177.300 0.028 0.000 1.778 253 P CA 0.194 63.196 63.100 -0.163 0.000 0.912 253 P CB -0.700 31.076 31.700 0.125 0.000 1.861 254 R N -1.543 118.918 120.500 -0.064 0.000 2.756 254 R HA 0.483 4.879 4.340 0.093 0.000 0.273 254 R C -0.639 175.603 176.300 -0.098 0.000 1.030 254 R CA -1.024 55.024 56.100 -0.087 0.000 0.887 254 R CB 0.122 30.384 30.300 -0.062 0.000 1.274 254 R HN -0.154 nan 8.270 nan 0.000 0.461 255 V N -1.221 118.608 119.914 -0.142 0.000 3.139 255 V HA 0.316 4.492 4.120 0.093 0.000 0.307 255 V C 0.003 176.039 176.094 -0.097 0.000 1.095 255 V CA 0.116 62.298 62.300 -0.197 0.000 1.160 255 V CB 0.504 32.142 31.823 -0.308 0.000 1.003 255 V HN 0.762 nan 8.190 nan 0.000 0.489 256 H N 2.288 121.210 119.070 -0.246 0.000 2.895 256 H HA 0.308 4.918 4.556 0.091 0.000 0.373 256 H C 0.795 175.944 175.328 -0.300 0.000 1.174 256 H CA -0.447 55.485 56.048 -0.194 0.000 1.144 256 H CB 2.263 31.922 29.762 -0.173 0.000 1.793 256 H HN 0.798 nan 8.280 nan 0.000 0.551 257 N N 1.191 119.460 118.700 -0.718 0.000 2.137 257 N HA -0.183 4.612 4.740 0.093 0.000 0.190 257 N C 1.483 176.636 175.510 -0.594 0.000 1.017 257 N CA 2.533 55.028 53.050 -0.926 0.000 0.859 257 N CB -0.280 37.856 38.487 -0.584 0.000 1.002 257 N HN 0.704 nan 8.380 nan 0.000 0.428 258 T N -4.396 110.129 114.554 -0.049 0.000 3.155 258 T HA 0.105 4.511 4.350 0.093 0.000 0.264 258 T C 1.464 176.216 174.700 0.086 0.000 1.160 258 T CA 0.853 62.999 62.100 0.077 0.000 1.075 258 T CB -0.378 68.597 68.868 0.178 0.000 0.921 258 T HN 0.230 nan 8.240 nan 0.000 0.533 259 G N -0.618 108.095 108.800 -0.145 0.000 3.377 259 G HA2 0.197 4.212 3.960 0.093 0.000 0.257 259 G HA3 0.197 4.212 3.960 0.093 0.000 0.257 259 G C 0.784 175.356 174.900 -0.547 0.000 1.038 259 G CA -0.426 44.413 45.100 -0.435 0.000 0.809 259 G HN 0.626 nan 8.290 nan 0.000 0.526 260 H N -0.066 118.786 119.070 -0.363 0.000 2.518 260 H HA -0.108 4.508 4.556 0.099 0.000 0.289 260 H C 2.142 177.312 175.328 -0.264 0.000 1.051 260 H CA 1.019 56.864 56.048 -0.339 0.000 1.280 260 H CB 0.168 29.617 29.762 -0.522 0.000 1.380 260 H HN 0.739 nan 8.280 nan 0.000 0.566 261 W N 1.757 123.041 121.300 -0.026 0.000 2.519 261 W HA -0.101 4.619 4.660 0.100 0.000 0.266 261 W C 1.487 178.030 176.519 0.039 0.000 1.253 261 W CA 1.246 58.611 57.345 0.033 0.000 1.274 261 W CB -0.911 28.582 29.460 0.055 0.000 1.114 261 W HN 0.063 nan 8.180 nan 0.000 0.596 262 T N 0.037 114.000 114.554 -0.985 0.000 2.929 262 T HA -0.175 4.231 4.350 0.093 0.000 0.271 262 T C 1.946 176.502 174.700 -0.240 0.000 1.085 262 T CA 1.258 62.819 62.100 -0.899 0.000 1.125 262 T CB -0.845 67.293 68.868 -1.218 0.000 0.874 262 T HN 0.213 nan 8.240 nan 0.000 0.494 263 L N 0.711 121.869 121.223 -0.109 0.000 2.127 263 L HA -0.049 4.347 4.340 0.093 0.000 0.211 263 L C 2.140 179.103 176.870 0.153 0.000 1.089 263 L CA 1.560 56.437 54.840 0.062 0.000 0.757 263 L CB -0.230 41.877 42.059 0.080 0.000 0.899 263 L HN 0.338 nan 8.230 nan 0.000 0.434 264 D N -2.250 118.274 120.400 0.206 0.000 2.489 264 D HA 0.087 4.783 4.640 0.093 0.000 0.231 264 D C 1.698 178.166 176.300 0.281 0.000 1.114 264 D CA 0.773 54.923 54.000 0.249 0.000 0.842 264 D CB 0.818 41.794 40.800 0.294 0.000 1.133 264 D HN 0.274 nan 8.370 nan 0.000 0.506 265 G N 0.397 109.424 108.800 0.378 0.000 3.192 265 G HA2 0.470 4.485 3.960 0.093 0.000 0.239 265 G HA3 0.470 4.485 3.960 0.093 0.000 0.239 265 G C 0.421 175.650 174.900 0.548 0.000 1.084 265 G CA 0.176 45.575 45.100 0.498 0.000 0.784 265 G HN 0.257 nan 8.290 nan 0.000 0.540 266 A N -0.788 122.258 122.820 0.377 0.000 2.354 266 A HA 0.700 5.076 4.320 0.093 0.000 0.321 266 A C 0.483 178.312 177.584 0.408 0.000 1.125 266 A CA -0.776 51.493 52.037 0.388 0.000 0.799 266 A CB 0.840 19.981 19.000 0.235 0.000 1.293 266 A HN 0.206 nan 8.150 nan 0.000 0.452 267 Y N 0.665 121.064 120.300 0.166 0.000 2.207 267 Y HA -0.113 4.491 4.550 0.090 0.000 0.287 267 Y C 0.673 176.636 175.900 0.105 0.000 1.156 267 Y CA 1.335 59.505 58.100 0.116 0.000 1.182 267 Y CB 0.275 38.789 38.460 0.091 0.000 0.979 267 Y HN 0.565 nan 8.280 nan 0.000 0.521 268 T N -0.103 114.636 114.554 0.308 0.000 2.881 268 T HA 0.244 4.650 4.350 0.093 0.000 0.290 268 T C -0.469 174.354 174.700 0.205 0.000 1.000 268 T CA -0.911 61.315 62.100 0.210 0.000 0.978 268 T CB 1.724 70.704 68.868 0.185 0.000 0.997 268 T HN 0.116 nan 8.240 nan 0.000 0.443 269 S N 2.251 118.005 115.700 0.091 0.000 2.593 269 S HA 0.072 4.597 4.470 0.093 0.000 0.269 269 S C 1.644 176.176 174.600 -0.114 0.000 1.334 269 S CA -0.400 57.763 58.200 -0.061 0.000 1.015 269 S CB 0.736 63.947 63.200 0.018 0.000 0.912 269 S HN 0.859 nan 8.310 nan 0.000 0.541 270 Q N 1.300 120.808 119.800 -0.485 0.000 2.181 270 Q HA -0.166 4.229 4.340 0.093 0.000 0.205 270 Q C 1.404 177.196 176.000 -0.346 0.000 0.980 270 Q CA 1.671 57.179 55.803 -0.492 0.000 0.862 270 Q CB -0.768 27.471 28.738 -0.832 0.000 0.905 270 Q HN 0.810 nan 8.270 nan 0.000 0.429 271 F N 1.738 121.610 119.950 -0.129 0.000 2.113 271 F HA -0.124 4.440 4.527 0.063 0.000 0.297 271 F C 2.570 178.341 175.800 -0.049 0.000 1.103 271 F CA 1.428 59.364 58.000 -0.106 0.000 1.248 271 F CB -0.237 38.673 39.000 -0.149 0.000 0.999 271 F HN 0.191 nan 8.300 nan 0.000 0.475 272 E N 0.633 120.921 120.200 0.147 0.000 2.153 272 E HA -0.219 4.186 4.350 0.093 0.000 0.194 272 E C 1.695 178.345 176.600 0.083 0.000 0.988 272 E CA 1.550 58.012 56.400 0.104 0.000 0.811 272 E CB -0.305 29.441 29.700 0.077 0.000 0.746 272 E HN 0.485 nan 8.360 nan 0.000 0.466 273 N N -0.337 118.403 118.700 0.067 0.000 2.216 273 N HA -0.123 4.673 4.740 0.093 0.000 0.183 273 N C 1.843 177.362 175.510 0.015 0.000 1.017 273 N CA 0.748 53.823 53.050 0.041 0.000 0.861 273 N CB -0.059 38.473 38.487 0.075 0.000 0.986 273 N HN 0.144 nan 8.380 nan 0.000 0.428 274 L N 0.933 122.164 121.223 0.013 0.000 1.990 274 L HA -0.170 4.225 4.340 0.093 0.000 0.213 274 L C 1.749 178.634 176.870 0.025 0.000 1.072 274 L CA 1.676 56.512 54.840 -0.006 0.000 0.755 274 L CB -0.812 41.241 42.059 -0.010 0.000 0.889 274 L HN 0.109 nan 8.230 nan 0.000 0.432 275 L N -0.143 121.134 121.223 0.091 0.000 2.012 275 L HA -0.177 4.219 4.340 0.093 0.000 0.210 275 L C 2.844 179.808 176.870 0.156 0.000 1.073 275 L CA 1.883 56.822 54.840 0.166 0.000 0.748 275 L CB -1.021 41.213 42.059 0.292 0.000 0.891 275 L HN 0.316 nan 8.230 nan 0.000 0.431 276 R N -1.121 119.449 120.500 0.117 0.000 2.091 276 R HA -0.152 4.243 4.340 0.093 0.000 0.238 276 R C 2.247 178.559 176.300 0.020 0.000 1.136 276 R CA 1.335 57.484 56.100 0.082 0.000 0.959 276 R CB -0.564 29.756 30.300 0.034 0.000 0.856 276 R HN 0.419 nan 8.270 nan 0.000 0.437 277 A N 1.747 124.557 122.820 -0.018 0.000 1.858 277 A HA -0.153 4.223 4.320 0.093 0.000 0.216 277 A C 2.197 179.751 177.584 -0.049 0.000 1.190 277 A CA 1.670 53.674 52.037 -0.055 0.000 0.617 277 A CB -0.709 18.248 19.000 -0.071 0.000 0.827 277 A HN 0.489 nan 8.150 nan 0.000 0.443 278 I N -1.984 118.558 120.570 -0.046 0.000 2.830 278 I HA -0.059 4.167 4.170 0.093 0.000 0.263 278 I C 1.636 177.697 176.117 -0.094 0.000 1.230 278 I CA 1.846 63.104 61.300 -0.070 0.000 1.480 278 I CB -0.481 37.469 38.000 -0.083 0.000 1.095 278 I HN 0.318 nan 8.210 nan 0.000 0.455 279 T N -2.600 111.908 114.554 -0.077 0.000 3.054 279 T HA 0.340 4.745 4.350 0.093 0.000 0.255 279 T C 0.308 174.982 174.700 -0.044 0.000 1.035 279 T CA -0.340 61.693 62.100 -0.112 0.000 0.941 279 T CB -0.103 68.670 68.868 -0.158 0.000 1.026 279 T HN 0.635 nan 8.240 nan 0.000 0.533 283 L N 1.021 122.138 121.223 -0.177 0.000 2.492 283 L HA 0.495 4.890 4.340 0.093 0.000 0.280 283 L C 1.216 178.019 176.870 -0.111 0.000 1.240 283 L CA 0.358 55.048 54.840 -0.250 0.000 0.831 283 L CB 0.183 41.866 42.059 -0.627 0.000 1.100 283 L HN 0.669 nan 8.230 nan 0.000 0.505 284 G N 0.398 109.183 108.800 -0.026 0.000 2.389 284 G HA2 0.340 4.356 3.960 0.093 0.000 0.328 284 G HA3 0.340 4.356 3.960 0.093 0.000 0.328 284 G C -0.349 174.672 174.900 0.202 0.000 1.133 284 G CA -0.376 44.785 45.100 0.102 0.000 0.891 284 G HN 0.581 nan 8.290 nan 0.000 0.485 285 S N -0.585 115.263 115.700 0.247 0.000 2.558 285 S HA 0.152 4.677 4.470 0.093 0.000 0.287 285 S C 1.477 176.089 174.600 0.020 0.000 1.321 285 S CA 0.662 58.951 58.200 0.148 0.000 1.048 285 S CB 0.477 63.755 63.200 0.130 0.000 0.844 285 S HN 1.050 nan 8.310 nan 0.000 0.512 286 T N 0.491 114.924 114.554 -0.201 0.000 3.174 286 T HA 0.285 4.691 4.350 0.093 0.000 0.269 286 T C 0.138 174.700 174.700 -0.230 0.000 1.017 286 T CA -0.459 61.381 62.100 -0.434 0.000 0.899 286 T CB -0.007 68.284 68.868 -0.961 0.000 1.077 286 T HN 0.633 nan 8.240 nan 0.000 0.552 287 E N 1.596 121.570 120.200 -0.377 0.000 2.404 287 E HA 0.346 4.752 4.350 0.093 0.000 0.261 287 E C -0.303 176.198 176.600 -0.165 0.000 1.074 287 E CA -0.735 55.382 56.400 -0.472 0.000 0.917 287 E CB 0.396 29.442 29.700 -1.090 0.000 0.965 287 E HN 0.366 nan 8.360 nan 0.000 0.433 288 L N 3.836 125.081 121.223 0.036 0.000 2.331 288 L HA 0.231 4.626 4.340 0.093 0.000 0.278 288 L C 0.681 177.728 176.870 0.294 0.000 1.106 288 L CA 0.481 55.476 54.840 0.259 0.000 0.824 288 L CB 0.756 42.938 42.059 0.204 0.000 1.142 288 L HN 0.670 nan 8.230 nan 0.000 0.443 289 K N 5.258 125.894 120.400 0.393 0.000 2.098 289 K HA 0.216 4.591 4.320 0.093 0.000 0.203 289 K C -0.332 176.409 176.600 0.234 0.000 1.051 289 K CA 1.287 57.790 56.287 0.360 0.000 0.957 289 K CB 0.039 32.718 32.500 0.298 0.000 0.738 289 K HN 0.714 nan 8.250 nan 0.000 0.447 290 L N -4.124 117.224 121.223 0.209 0.000 3.002 290 L HA 0.413 4.808 4.340 0.093 0.000 0.267 290 L C -3.192 173.751 176.870 0.123 0.000 0.997 290 L CA -2.222 52.703 54.840 0.142 0.000 0.961 290 L CB 1.400 43.532 42.059 0.123 0.000 1.502 290 L HN -0.291 nan 8.230 nan 0.000 0.408 291 P HA 0.172 nan 4.420 nan 0.000 0.261 291 P C -1.003 176.332 177.300 0.058 0.000 1.173 291 P CA 0.580 63.706 63.100 0.044 0.000 0.760 291 P CB 0.720 32.436 31.700 0.027 0.000 0.783 292 S N 0.907 116.617 115.700 0.016 0.000 2.618 292 S HA 0.886 5.411 4.470 0.093 0.000 0.277 292 S C -0.171 174.446 174.600 0.029 0.000 1.138 292 S CA -0.562 57.680 58.200 0.070 0.000 0.844 292 S CB 2.407 65.724 63.200 0.194 0.000 1.127 292 S HN 0.596 nan 8.310 nan 0.000 0.474 296 N N 3.316 122.154 118.700 0.229 0.000 2.525 296 N HA 0.507 5.303 4.740 0.093 0.000 0.271 296 N C -0.497 175.117 175.510 0.173 0.000 1.194 296 N CA -0.096 53.075 53.050 0.203 0.000 0.964 296 N CB 1.688 40.261 38.487 0.143 0.000 1.126 296 N HN 0.616 nan 8.380 nan 0.000 0.452 297 I N 3.320 123.951 120.570 0.101 0.000 2.307 297 I HA 0.205 4.431 4.170 0.093 0.000 0.287 297 I C -0.238 175.891 176.117 0.020 0.000 1.054 297 I CA -0.391 60.944 61.300 0.058 0.000 1.218 297 I CB 0.517 38.522 38.000 0.009 0.000 1.398 297 I HN 0.166 nan 8.210 nan 0.000 0.475 298 L N 5.615 126.876 121.223 0.063 0.000 2.295 298 L HA 0.490 4.886 4.340 0.093 0.000 0.285 298 L C 1.093 177.988 176.870 0.042 0.000 1.035 298 L CA -0.640 54.230 54.840 0.050 0.000 0.806 298 L CB 1.405 43.510 42.059 0.078 0.000 1.214 298 L HN 0.812 nan 8.230 nan 0.000 0.426 299 G N 2.635 111.449 108.800 0.024 0.000 2.369 299 G HA2 -0.265 3.750 3.960 0.093 0.000 0.286 299 G HA3 -0.265 3.750 3.960 0.093 0.000 0.286 299 G C -0.109 174.821 174.900 0.050 0.000 0.938 299 G CA 0.368 45.486 45.100 0.031 0.000 1.271 299 G HN 0.671 nan 8.290 nan 0.000 0.488 300 K N -0.709 119.735 120.400 0.074 0.000 2.495 300 K HA 0.755 5.130 4.320 0.093 0.000 0.268 300 K C -0.085 176.659 176.600 0.239 0.000 1.008 300 K CA -0.466 55.897 56.287 0.127 0.000 0.882 300 K CB 1.961 34.539 32.500 0.131 0.000 1.443 300 K HN 0.475 nan 8.250 nan 0.000 0.447 301 S N -0.725 115.125 115.700 0.250 0.000 2.648 301 S HA 0.238 4.763 4.470 0.093 0.000 0.305 301 S C 0.618 175.346 174.600 0.214 0.000 1.094 301 S CA -0.700 57.702 58.200 0.337 0.000 0.983 301 S CB 0.796 64.102 63.200 0.176 0.000 1.101 301 S HN 0.721 nan 8.310 nan 0.000 0.514 302 Y N 1.625 121.806 120.300 -0.198 0.000 2.114 302 Y HA -0.197 4.406 4.550 0.088 0.000 0.282 302 Y C 2.166 177.865 175.900 -0.335 0.000 1.165 302 Y CA 2.622 60.255 58.100 -0.779 0.000 1.148 302 Y CB -0.559 37.364 38.460 -0.895 0.000 0.972 302 Y HN 0.829 nan 8.280 nan 0.000 0.504 303 E N 0.150 120.327 120.200 -0.038 0.000 2.130 303 E HA -0.229 4.177 4.350 0.093 0.000 0.196 303 E C 1.798 178.356 176.600 -0.071 0.000 0.998 303 E CA 1.992 58.367 56.400 -0.041 0.000 0.806 303 E CB -0.319 29.382 29.700 0.003 0.000 0.738 303 E HN 0.619 nan 8.360 nan 0.000 0.459 304 E N 0.347 120.520 120.200 -0.046 0.000 2.502 304 E HA 0.050 4.455 4.350 0.093 0.000 0.194 304 E C 0.438 177.002 176.600 -0.061 0.000 1.062 304 E CA -0.079 56.301 56.400 -0.033 0.000 0.867 304 E CB -0.160 29.549 29.700 0.015 0.000 0.888 304 E HN 0.435 nan 8.360 nan 0.000 0.510 305 I N -0.845 119.643 120.570 -0.137 0.000 2.365 305 I HA 0.283 4.508 4.170 0.093 0.000 0.291 305 I C -2.239 173.779 176.117 -0.165 0.000 1.004 305 I CA -2.631 58.583 61.300 -0.143 0.000 1.311 305 I CB 0.981 38.868 38.000 -0.189 0.000 1.401 305 I HN -0.268 nan 8.210 nan 0.000 0.491 306 P HA 0.025 nan 4.420 nan 0.000 0.225 306 P C 0.822 178.061 177.300 -0.101 0.000 1.768 306 P CA -0.281 62.765 63.100 -0.090 0.000 0.943 306 P CB 0.550 32.215 31.700 -0.057 0.000 1.936 307 L N 1.805 122.929 121.223 -0.165 0.000 2.089 307 L HA -0.200 4.196 4.340 0.093 0.000 0.213 307 L C 2.297 179.110 176.870 -0.094 0.000 1.079 307 L CA 2.023 56.761 54.840 -0.170 0.000 0.758 307 L CB -0.796 41.086 42.059 -0.296 0.000 0.891 307 L HN 0.057 nan 8.230 nan 0.000 0.433 308 K N -0.945 119.408 120.400 -0.079 0.000 2.155 308 K HA -0.138 4.238 4.320 0.093 0.000 0.203 308 K C 1.756 178.337 176.600 -0.032 0.000 1.052 308 K CA 1.308 57.566 56.287 -0.048 0.000 0.948 308 K CB 0.034 32.509 32.500 -0.042 0.000 0.728 308 K HN 0.536 nan 8.250 nan 0.000 0.448 309 E N 0.655 120.835 120.200 -0.034 0.000 2.122 309 E HA -0.116 4.290 4.350 0.093 0.000 0.190 309 E C 2.125 178.719 176.600 -0.010 0.000 0.977 309 E CA 0.623 57.011 56.400 -0.021 0.000 0.820 309 E CB -0.379 29.307 29.700 -0.023 0.000 0.770 309 E HN 0.365 nan 8.360 nan 0.000 0.462 310 I N 1.447 122.010 120.570 -0.012 0.000 2.179 310 I HA -0.223 4.003 4.170 0.093 0.000 0.242 310 I C 2.435 178.563 176.117 0.018 0.000 1.088 310 I CA 1.064 62.370 61.300 0.009 0.000 1.357 310 I CB -0.257 37.750 38.000 0.011 0.000 1.051 310 I HN -0.002 nan 8.210 nan 0.000 0.409 311 L N -0.120 121.105 121.223 0.004 0.000 2.622 311 L HA -0.060 4.335 4.340 0.093 0.000 0.233 311 L C 2.021 178.898 176.870 0.012 0.000 1.156 311 L CA 0.475 55.322 54.840 0.011 0.000 0.866 311 L CB -0.419 41.639 42.059 -0.000 0.000 0.980 311 L HN 0.157 nan 8.230 nan 0.000 0.448 312 S N -0.853 114.852 115.700 0.007 0.000 2.558 312 S HA 0.064 4.589 4.470 0.093 0.000 0.217 312 S C 0.765 175.373 174.600 0.013 0.000 0.975 312 S CA -0.153 58.051 58.200 0.007 0.000 0.912 312 S CB 0.199 63.399 63.200 0.000 0.000 0.776 312 S HN 0.051 nan 8.310 nan 0.000 0.526 313 V N 3.029 122.955 119.914 0.020 0.000 2.508 313 V HA 0.135 4.311 4.120 0.093 0.000 0.281 313 V C 0.616 176.729 176.094 0.032 0.000 1.041 313 V CA -0.667 61.648 62.300 0.025 0.000 1.016 313 V CB 0.802 32.645 31.823 0.034 0.000 0.984 313 V HN 0.337 nan 8.190 nan 0.000 0.478 314 E N 3.656 123.873 120.200 0.027 0.000 2.493 314 E HA 0.200 4.605 4.350 0.093 0.000 0.255 314 E C 1.131 177.758 176.600 0.046 0.000 0.999 314 E CA 0.878 57.297 56.400 0.032 0.000 0.934 314 E CB 0.273 29.989 29.700 0.025 0.000 0.940 314 E HN 1.103 nan 8.360 nan 0.000 0.473 315 G N 2.793 111.625 108.800 0.055 0.000 2.160 315 G HA2 -0.241 3.775 3.960 0.093 0.000 0.244 315 G HA3 -0.241 3.775 3.960 0.093 0.000 0.244 315 G C -0.019 174.940 174.900 0.098 0.000 1.022 315 G CA 0.133 45.278 45.100 0.076 0.000 0.741 315 G HN 0.746 nan 8.290 nan 0.000 0.508 316 A N -0.411 122.463 122.820 0.089 0.000 2.312 316 A HA 0.871 5.247 4.320 0.093 0.000 0.326 316 A C 0.133 177.785 177.584 0.113 0.000 1.172 316 A CA -0.302 51.802 52.037 0.112 0.000 0.821 316 A CB 1.145 20.199 19.000 0.090 0.000 1.166 316 A HN 0.395 nan 8.150 nan 0.000 0.493 317 K N 1.712 122.210 120.400 0.163 0.000 2.513 317 K HA 0.431 4.806 4.320 0.093 0.000 0.251 317 K C -1.454 175.249 176.600 0.172 0.000 0.939 317 K CA -0.589 55.774 56.287 0.126 0.000 0.793 317 K CB 2.301 34.885 32.500 0.141 0.000 1.241 317 K HN 0.562 nan 8.250 nan 0.000 0.431 318 L N 3.649 124.907 121.223 0.059 0.000 2.322 318 L HA 0.498 4.894 4.340 0.093 0.000 0.279 318 L C -1.542 175.335 176.870 0.012 0.000 1.036 318 L CA -0.373 54.532 54.840 0.109 0.000 0.807 318 L CB 0.637 42.751 42.059 0.091 0.000 1.226 318 L HN 0.633 nan 8.230 nan 0.000 0.433 319 Y N 4.387 124.684 120.300 -0.005 0.000 2.338 319 Y HA 0.222 4.783 4.550 0.018 0.000 0.328 319 Y C -0.329 175.645 175.900 0.125 0.000 0.965 319 Y CA -0.479 57.683 58.100 0.104 0.000 1.208 319 Y CB 1.279 39.682 38.460 -0.095 0.000 1.132 319 Y HN 0.575 nan 8.280 nan 0.000 0.469 320 W N 6.411 127.824 121.300 0.189 0.000 2.308 320 W HA 0.164 4.875 4.660 0.085 0.000 0.311 320 W C -0.389 176.074 176.519 -0.094 0.000 1.088 320 W CA -0.489 56.879 57.345 0.038 0.000 1.309 320 W CB 0.666 30.233 29.460 0.179 0.000 1.229 320 W HN 0.825 nan 8.180 nan 0.000 0.427 321 Y N 3.464 123.187 120.300 -0.962 0.000 2.509 321 Y HA -0.061 4.539 4.550 0.085 0.000 0.293 321 Y C 2.159 177.483 175.900 -0.960 0.000 1.133 321 Y CA 0.387 57.797 58.100 -1.151 0.000 1.283 321 Y CB -0.018 37.969 38.460 -0.788 0.000 1.001 321 Y HN 0.692 nan 8.280 nan 0.000 0.555 322 G N 1.716 110.068 108.800 -0.746 0.000 2.246 322 G HA2 -0.300 3.716 3.960 0.093 0.000 0.273 322 G HA3 -0.300 3.716 3.960 0.093 0.000 0.273 322 G C -0.230 174.549 174.900 -0.202 0.000 1.055 322 G CA 0.065 45.033 45.100 -0.220 0.000 0.851 322 G HN 0.339 nan 8.290 nan 0.000 0.500 323 K N -0.322 119.904 120.400 -0.291 0.000 2.123 323 K HA 0.462 4.838 4.320 0.093 0.000 0.248 323 K C 0.451 177.007 176.600 -0.074 0.000 0.969 323 K CA -0.772 55.421 56.287 -0.158 0.000 0.882 323 K CB 1.381 33.793 32.500 -0.148 0.000 1.080 323 K HN 0.290 nan 8.250 nan 0.000 0.441 324 E N 2.431 122.610 120.200 -0.033 0.000 2.376 324 E HA -0.050 4.356 4.350 0.093 0.000 0.266 324 E C -0.665 175.938 176.600 0.004 0.000 1.009 324 E CA -0.103 56.299 56.400 0.004 0.000 0.902 324 E CB 0.737 30.436 29.700 -0.000 0.000 0.972 324 E HN 0.285 nan 8.360 nan 0.000 0.439 325 K N 4.199 124.622 120.400 0.039 0.000 2.448 325 K HA 0.027 4.403 4.320 0.093 0.000 0.278 325 K C -0.865 175.748 176.600 0.021 0.000 1.009 325 K CA 0.544 56.856 56.287 0.040 0.000 0.995 325 K CB 0.439 32.982 32.500 0.072 0.000 0.917 325 K HN 0.413 nan 8.250 nan 0.000 0.481 326 K N 4.398 124.805 120.400 0.013 0.000 2.562 326 K HA 0.277 4.652 4.320 0.093 0.000 0.267 326 K C -2.750 173.856 176.600 0.010 0.000 0.938 326 K CA -1.873 54.418 56.287 0.007 0.000 0.840 326 K CB 2.060 34.557 32.500 -0.004 0.000 1.390 326 K HN 0.513 nan 8.250 nan 0.000 0.428 327 P HA 0.009 nan 4.420 nan 0.000 0.267 327 P C -0.630 176.679 177.300 0.016 0.000 1.205 327 P CA 0.407 63.517 63.100 0.017 0.000 0.765 327 P CB 0.482 32.191 31.700 0.015 0.000 0.828 328 R N -1.062 119.453 120.500 0.025 0.000 3.953 328 R HA -0.194 4.202 4.340 0.093 0.000 0.340 328 R C 0.646 176.958 176.300 0.020 0.000 1.195 328 R CA 0.813 56.931 56.100 0.029 0.000 0.929 328 R CB -1.601 28.715 30.300 0.027 0.000 1.402 328 R HN 0.583 nan 8.270 nan 0.000 0.540 329 R N 2.112 122.618 120.500 0.011 0.000 2.368 329 R HA 0.244 4.639 4.340 0.093 0.000 0.302 329 R C -0.530 175.773 176.300 0.004 0.000 1.002 329 R CA -0.577 55.524 56.100 0.002 0.000 0.929 329 R CB 0.810 31.104 30.300 -0.011 0.000 1.073 329 R HN -0.040 nan 8.270 nan 0.000 0.464 330 K N 3.180 123.599 120.400 0.032 0.000 2.383 330 K HA 0.073 4.448 4.320 0.093 0.000 0.286 330 K C 0.771 177.365 176.600 -0.012 0.000 1.051 330 K CA -0.229 56.092 56.287 0.058 0.000 0.974 330 K CB 1.182 33.800 32.500 0.195 0.000 0.968 330 K HN 0.525 nan 8.250 nan 0.000 0.475 331 V N -0.514 119.240 119.914 -0.267 0.000 3.604 331 V HA 0.412 4.587 4.120 0.093 0.000 0.277 331 V C 0.628 175.930 176.094 -1.319 0.000 1.399 331 V CA 0.269 62.211 62.300 -0.596 0.000 1.034 331 V CB 0.425 31.908 31.823 -0.567 0.000 0.824 331 V HN 0.793 nan 8.190 nan 0.000 0.439 332 G N 0.095 108.106 108.800 -1.315 0.000 2.342 332 G HA2 0.625 4.640 3.960 0.093 0.000 0.297 332 G HA3 0.625 4.640 3.960 0.093 0.000 0.297 332 G C -1.593 172.994 174.900 -0.520 0.000 1.313 332 G CA -0.066 44.127 45.100 -1.512 0.000 0.830 332 G HN 1.194 nan 8.290 nan 0.000 0.506 333 H N -3.028 115.973 119.070 -0.115 0.000 3.014 333 H HA 0.771 5.373 4.556 0.077 0.000 0.337 333 H C -1.724 173.768 175.328 0.275 0.000 1.320 333 H CA -1.158 54.979 56.048 0.149 0.000 1.128 333 H CB 1.641 31.575 29.762 0.286 0.000 1.862 333 H HN 0.624 nan 8.280 nan 0.000 0.536 334 V N 2.382 122.555 119.914 0.432 0.000 2.487 334 V HA 0.355 4.530 4.120 0.093 0.000 0.298 334 V C -0.591 175.772 176.094 0.449 0.000 1.028 334 V CA -0.874 61.655 62.300 0.382 0.000 0.860 334 V CB 1.403 33.373 31.823 0.246 0.000 0.991 334 V HN 0.771 nan 8.190 nan 0.000 0.427 335 N N 2.740 121.732 118.700 0.486 0.000 2.443 335 N HA 0.708 5.503 4.740 0.093 0.000 0.295 335 N C -0.658 175.032 175.510 0.300 0.000 1.076 335 N CA -0.227 53.074 53.050 0.417 0.000 0.919 335 N CB 2.360 41.138 38.487 0.484 0.000 1.176 335 N HN 0.631 nan 8.380 nan 0.000 0.487 336 V N -0.979 119.081 119.914 0.242 0.000 2.789 336 V HA 0.818 4.993 4.120 0.093 0.000 0.311 336 V C -0.149 176.043 176.094 0.163 0.000 1.073 336 V CA -0.966 61.439 62.300 0.174 0.000 0.921 336 V CB 1.389 33.287 31.823 0.124 0.000 1.009 336 V HN 0.357 nan 8.190 nan 0.000 0.426 337 V N 0.611 120.607 119.914 0.138 0.000 2.864 337 V HA 1.130 5.306 4.120 0.093 0.000 0.314 337 V C 0.274 176.419 176.094 0.085 0.000 1.073 337 V CA 0.256 62.632 62.300 0.127 0.000 0.956 337 V CB 1.147 33.058 31.823 0.147 0.000 1.023 337 V HN 1.691 nan 8.190 nan 0.000 0.435 338 G N 2.074 110.916 108.800 0.070 0.000 2.687 338 G HA2 0.514 4.530 3.960 0.093 0.000 0.291 338 G HA3 0.514 4.530 3.960 0.093 0.000 0.291 338 G C -0.350 174.575 174.900 0.043 0.000 1.420 338 G CA -0.828 44.298 45.100 0.044 0.000 0.796 338 G HN 0.666 nan 8.290 nan 0.000 0.485 339 R N -0.887 119.631 120.500 0.029 0.000 2.200 339 R HA 0.236 4.632 4.340 0.093 0.000 0.208 339 R C 1.052 177.365 176.300 0.021 0.000 1.033 339 R CA 1.179 57.296 56.100 0.029 0.000 1.000 339 R CB 0.151 30.464 30.300 0.022 0.000 0.906 339 R HN 0.578 nan 8.270 nan 0.000 0.462 340 S N -1.701 114.003 115.700 0.007 0.000 2.705 340 S HA 0.238 4.763 4.470 0.093 0.000 0.280 340 S C 0.289 174.874 174.600 -0.026 0.000 1.174 340 S CA -1.055 57.143 58.200 -0.003 0.000 0.823 340 S CB 2.125 65.320 63.200 -0.009 0.000 1.162 340 S HN -0.032 nan 8.310 nan 0.000 0.487 341 K N 0.464 120.845 120.400 -0.033 0.000 2.002 341 K HA -0.123 4.253 4.320 0.093 0.000 0.209 341 K C 1.520 178.024 176.600 -0.160 0.000 1.048 341 K CA 2.007 58.246 56.287 -0.079 0.000 0.930 341 K CB -0.519 31.961 32.500 -0.033 0.000 0.714 341 K HN 0.633 nan 8.250 nan 0.000 0.438 342 E N 0.959 121.090 120.200 -0.114 0.000 2.058 342 E HA -0.213 4.192 4.350 0.093 0.000 0.194 342 E C 1.858 178.389 176.600 -0.115 0.000 0.997 342 E CA 1.560 57.887 56.400 -0.122 0.000 0.801 342 E CB -0.095 29.561 29.700 -0.073 0.000 0.746 342 E HN 0.413 nan 8.360 nan 0.000 0.450 343 E N 0.171 120.325 120.200 -0.077 0.000 2.023 343 E HA -0.205 4.200 4.350 0.093 0.000 0.196 343 E C 2.033 178.587 176.600 -0.076 0.000 1.003 343 E CA 1.601 57.967 56.400 -0.057 0.000 0.809 343 E CB 0.014 29.698 29.700 -0.028 0.000 0.755 343 E HN 0.088 nan 8.360 nan 0.000 0.449 344 V N 0.710 120.571 119.914 -0.089 0.000 2.255 344 V HA -0.284 3.891 4.120 0.093 0.000 0.247 344 V C 2.526 178.512 176.094 -0.180 0.000 1.051 344 V CA 1.718 63.959 62.300 -0.097 0.000 1.018 344 V CB -0.482 31.290 31.823 -0.085 0.000 0.641 344 V HN 0.232 nan 8.190 nan 0.000 0.445 345 V N 0.131 119.852 119.914 -0.322 0.000 2.380 345 V HA -0.307 3.869 4.120 0.093 0.000 0.251 345 V C 2.541 178.491 176.094 -0.239 0.000 1.063 345 V CA 2.404 64.451 62.300 -0.421 0.000 1.055 345 V CB -0.698 30.816 31.823 -0.514 0.000 0.657 345 V HN 0.679 nan 8.190 nan 0.000 0.455 346 E N 0.817 120.920 120.200 -0.162 0.000 2.047 346 E HA -0.197 4.209 4.350 0.093 0.000 0.191 346 E C 2.159 178.715 176.600 -0.072 0.000 0.987 346 E CA 1.589 57.929 56.400 -0.100 0.000 0.799 346 E CB -0.300 29.358 29.700 -0.070 0.000 0.752 346 E HN 0.547 nan 8.360 nan 0.000 0.449 347 K N -0.138 120.227 120.400 -0.059 0.000 2.097 347 K HA -0.090 4.285 4.320 0.093 0.000 0.206 347 K C 2.169 178.758 176.600 -0.019 0.000 1.049 347 K CA 1.377 57.651 56.287 -0.021 0.000 0.933 347 K CB -0.183 32.317 32.500 0.000 0.000 0.717 347 K HN 0.044 nan 8.250 nan 0.000 0.442 348 V N 1.751 121.630 119.914 -0.060 0.000 2.343 348 V HA -0.263 3.913 4.120 0.093 0.000 0.247 348 V C 2.371 178.405 176.094 -0.100 0.000 1.051 348 V CA 1.940 64.194 62.300 -0.077 0.000 1.036 348 V CB -0.443 31.287 31.823 -0.155 0.000 0.654 348 V HN 0.415 nan 8.190 nan 0.000 0.451 349 E N 0.357 120.483 120.200 -0.123 0.000 2.058 349 E HA -0.266 4.139 4.350 0.093 0.000 0.194 349 E C 2.433 179.058 176.600 0.041 0.000 0.997 349 E CA 1.543 57.911 56.400 -0.052 0.000 0.801 349 E CB -0.080 29.585 29.700 -0.058 0.000 0.746 349 E HN 0.564 nan 8.360 nan 0.000 0.450 350 R N 0.047 120.556 120.500 0.014 0.000 2.083 350 R HA -0.148 4.248 4.340 0.093 0.000 0.237 350 R C 2.525 178.851 176.300 0.044 0.000 1.137 350 R CA 1.685 57.799 56.100 0.023 0.000 0.951 350 R CB -0.552 29.755 30.300 0.011 0.000 0.851 350 R HN 0.131 nan 8.270 nan 0.000 0.434 351 V N 0.872 120.825 119.914 0.065 0.000 2.407 351 V HA -0.245 3.930 4.120 0.093 0.000 0.248 351 V C 2.003 178.182 176.094 0.142 0.000 1.055 351 V CA 1.689 64.045 62.300 0.093 0.000 1.049 351 V CB -0.621 31.270 31.823 0.115 0.000 0.662 351 V HN 0.196 nan 8.190 nan 0.000 0.455 352 F N 1.595 121.536 119.950 -0.014 0.000 2.075 352 F HA -0.179 4.403 4.527 0.091 0.000 0.297 352 F C 2.465 178.272 175.800 0.012 0.000 1.113 352 F CA 2.210 60.212 58.000 0.004 0.000 1.218 352 F CB -0.925 38.050 39.000 -0.042 0.000 0.984 352 F HN 0.124 nan 8.300 nan 0.000 0.472 353 T N 2.319 116.843 114.554 -0.049 0.000 2.607 353 T HA -0.189 4.217 4.350 0.093 0.000 0.267 353 T C 1.372 175.987 174.700 -0.141 0.000 1.049 353 T CA 1.348 63.361 62.100 -0.145 0.000 1.162 353 T CB -0.734 68.109 68.868 -0.042 0.000 0.863 353 T HN 0.047 nan 8.240 nan 0.000 0.424 354 L N 0.000 121.184 121.223 -0.065 0.000 2.949 354 L HA 0.000 4.396 4.340 0.093 0.000 0.249 354 L CA 0.000 54.808 54.840 -0.053 0.000 0.813 354 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 354 L HN 0.000 nan 8.230 nan 0.000 0.502