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 3b8i_1_F DATA FIRST_RESID 3 DATA SEQUENCE RASHHELRAM FRALLDSSRC YHTASVFDPM SARIAADLGF ECGILGGSVA DATA SEQUENCE SLQVLAAPDF ALITLSEFVE QATRIGRVAR LPVIADADHG YGNALNVMRT DATA SEQUENCE VVELERAGIA ALTIEDTLLP AQFGRKSTDL ICVEEGVGKI RAALEARVDP DATA SEQUENCE ALTIIARTNA ELIDVDAVIQ RTLAYQEAGA DGICLVGVRD FAHLEAIAEH DATA SEQUENCE LHIPLMLVTY GNPQLRDDAR LARLGVRVVV NGHAAYFAAI KATYDCLREE DATA SEQUENCE RGAVASDLTA SELSKKYTFP EEYQAWARDY MEVK 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.291 176.300 -0.015 0.000 0.893 3 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 3 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 4 A N 2.046 124.862 122.820 -0.008 0.000 2.450 4 A HA 0.464 4.784 4.320 -0.000 0.000 0.255 4 A C 0.326 177.902 177.584 -0.013 0.000 1.096 4 A CA 0.277 52.313 52.037 -0.002 0.000 0.778 4 A CB 0.419 19.423 19.000 0.008 0.000 1.031 4 A HN 0.505 nan 8.150 nan 0.000 0.494 5 S N 1.924 117.616 115.700 -0.013 0.000 2.626 5 S HA 0.156 4.626 4.470 -0.000 0.000 0.257 5 S C 0.905 175.524 174.600 0.031 0.000 1.288 5 S CA 0.338 58.507 58.200 -0.051 0.000 0.980 5 S CB -0.109 63.081 63.200 -0.016 0.000 0.975 5 S HN 0.740 nan 8.310 nan 0.000 0.577 6 H N -0.819 118.268 119.070 0.028 0.000 2.353 6 H HA -0.107 4.449 4.556 -0.000 0.000 0.300 6 H C 2.157 177.508 175.328 0.038 0.000 1.090 6 H CA 1.937 57.995 56.048 0.018 0.000 1.327 6 H CB -0.263 29.507 29.762 0.012 0.000 1.383 6 H HN 0.865 nan 8.280 nan 0.000 0.508 7 H N 0.972 120.106 119.070 0.107 0.000 2.353 7 H HA -0.102 4.454 4.556 -0.000 0.000 0.300 7 H C 1.926 177.283 175.328 0.047 0.000 1.090 7 H CA 1.760 57.843 56.048 0.059 0.000 1.327 7 H CB 0.165 29.949 29.762 0.037 0.000 1.383 7 H HN 0.391 nan 8.280 nan 0.000 0.508 8 E N -0.272 119.915 120.200 -0.022 0.000 2.152 8 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 8 E C 2.259 178.827 176.600 -0.054 0.000 0.983 8 E CA 0.883 57.247 56.400 -0.061 0.000 0.818 8 E CB 0.063 29.767 29.700 0.007 0.000 0.758 8 E HN 0.475 nan 8.360 nan 0.000 0.467 9 L N 0.360 121.578 121.223 -0.008 0.000 2.141 9 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 9 L C 2.452 179.322 176.870 -0.001 0.000 1.094 9 L CA 1.018 55.861 54.840 0.007 0.000 0.763 9 L CB -0.256 41.820 42.059 0.030 0.000 0.908 9 L HN 0.024 nan 8.230 nan 0.000 0.437 10 R N 0.011 120.485 120.500 -0.044 0.000 2.081 10 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 10 R C 2.488 178.768 176.300 -0.034 0.000 1.131 10 R CA 1.339 57.418 56.100 -0.036 0.000 0.960 10 R CB -0.506 29.751 30.300 -0.072 0.000 0.856 10 R HN 0.338 nan 8.270 nan 0.000 0.436 11 A N 0.846 123.578 122.820 -0.147 0.000 1.933 11 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 11 A C 2.139 179.703 177.584 -0.034 0.000 1.175 11 A CA 1.446 53.421 52.037 -0.104 0.000 0.628 11 A CB -0.429 18.484 19.000 -0.145 0.000 0.814 11 A HN 0.203 nan 8.150 nan 0.000 0.444 12 M N -2.239 117.351 119.600 -0.017 0.000 2.117 12 M HA -0.085 4.395 4.480 -0.000 0.000 0.262 12 M C 2.063 178.372 176.300 0.015 0.000 1.065 12 M CA 1.670 56.967 55.300 -0.005 0.000 1.114 12 M CB -0.403 32.198 32.600 0.002 0.000 1.361 12 M HN 0.505 nan 8.290 nan 0.000 0.408 13 F N 1.007 120.905 119.950 -0.086 0.000 2.146 13 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 13 F C 2.483 178.246 175.800 -0.061 0.000 1.096 13 F CA 1.506 59.457 58.000 -0.081 0.000 1.275 13 F CB -0.163 38.800 39.000 -0.061 0.000 1.008 13 F HN -0.061 nan 8.300 nan 0.000 0.480 14 R N 0.689 121.202 120.500 0.023 0.000 2.083 14 R HA -0.156 4.184 4.340 -0.000 0.000 0.237 14 R C 2.415 178.660 176.300 -0.091 0.000 1.137 14 R CA 1.299 57.375 56.100 -0.041 0.000 0.951 14 R CB -1.650 28.655 30.300 0.009 0.000 0.851 14 R HN 0.406 nan 8.270 nan 0.000 0.434 15 A N 1.666 124.442 122.820 -0.073 0.000 1.873 15 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 15 A C 2.454 179.983 177.584 -0.092 0.000 1.193 15 A CA 1.517 53.515 52.037 -0.065 0.000 0.629 15 A CB -0.780 18.189 19.000 -0.053 0.000 0.826 15 A HN 0.226 nan 8.150 nan 0.000 0.447 16 L N -0.866 120.243 121.223 -0.191 0.000 2.043 16 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 16 L C 2.471 179.272 176.870 -0.116 0.000 1.075 16 L CA 1.282 55.979 54.840 -0.238 0.000 0.752 16 L CB -0.582 41.142 42.059 -0.558 0.000 0.891 16 L HN 0.391 nan 8.230 nan 0.000 0.432 17 L N -0.849 120.228 121.223 -0.244 0.000 2.313 17 L HA -0.108 4.232 4.340 -0.000 0.000 0.214 17 L C 1.487 178.314 176.870 -0.071 0.000 1.119 17 L CA 0.496 55.227 54.840 -0.182 0.000 0.809 17 L CB -0.367 41.552 42.059 -0.234 0.000 0.933 17 L HN 0.224 nan 8.230 nan 0.000 0.449 18 D N -0.531 119.838 120.400 -0.052 0.000 2.349 18 D HA 0.005 4.645 4.640 -0.000 0.000 0.215 18 D C 1.323 177.625 176.300 0.004 0.000 1.016 18 D CA 0.257 54.246 54.000 -0.017 0.000 0.870 18 D CB 0.221 41.012 40.800 -0.014 0.000 0.917 18 D HN 0.271 nan 8.370 nan 0.000 0.524 19 S N -0.253 115.462 115.700 0.025 0.000 2.652 19 S HA 0.237 4.707 4.470 -0.000 0.000 0.267 19 S C 1.053 175.663 174.600 0.017 0.000 1.201 19 S CA -0.388 57.839 58.200 0.045 0.000 0.996 19 S CB 1.317 64.590 63.200 0.120 0.000 1.054 19 S HN 0.023 nan 8.310 nan 0.000 0.561 20 S N -0.805 114.893 115.700 -0.002 0.000 2.574 20 S HA 0.392 4.862 4.470 -0.000 0.000 0.242 20 S C 0.206 174.765 174.600 -0.069 0.000 0.982 20 S CA -0.856 57.328 58.200 -0.027 0.000 0.977 20 S CB -0.410 62.778 63.200 -0.021 0.000 0.814 20 S HN 0.635 nan 8.310 nan 0.000 0.464 21 R N 0.259 120.688 120.500 -0.118 0.000 2.892 21 R HA 0.714 5.054 4.340 -0.000 0.000 0.265 21 R C -0.458 175.618 176.300 -0.374 0.000 1.025 21 R CA -0.749 55.182 56.100 -0.281 0.000 0.982 21 R CB 1.523 31.538 30.300 -0.476 0.000 1.185 21 R HN 0.509 nan 8.270 nan 0.000 0.484 22 C N -0.633 118.410 119.300 -0.429 0.000 2.505 22 C HA 0.802 5.262 4.460 -0.000 0.000 0.358 22 C C -1.072 173.560 174.990 -0.597 0.000 1.226 22 C CA -0.945 57.840 59.018 -0.388 0.000 1.900 22 C CB 0.395 28.012 27.740 -0.204 0.000 2.306 22 C HN 0.747 nan 8.230 nan 0.000 0.512 23 Y N -0.783 119.440 120.300 -0.128 0.000 2.470 23 Y HA 0.467 5.017 4.550 -0.000 0.000 0.341 23 Y C 0.326 176.144 175.900 -0.137 0.000 1.021 23 Y CA -0.584 57.486 58.100 -0.050 0.000 1.025 23 Y CB 1.141 39.602 38.460 0.001 0.000 1.266 23 Y HN 0.693 nan 8.280 nan 0.000 0.448 24 H N 1.703 120.908 119.070 0.226 0.000 2.562 24 H HA 0.232 4.788 4.556 -0.000 0.000 0.314 24 H C 0.008 175.505 175.328 0.281 0.000 1.079 24 H CA -0.393 55.775 56.048 0.199 0.000 1.349 24 H CB 1.404 31.262 29.762 0.160 0.000 1.432 24 H HN 0.722 nan 8.280 nan 0.000 0.479 25 T N 0.339 115.052 114.554 0.265 0.000 2.918 25 T HA 0.419 4.769 4.350 -0.000 0.000 0.302 25 T C 0.651 175.413 174.700 0.104 0.000 1.045 25 T CA -0.995 61.216 62.100 0.186 0.000 1.114 25 T CB 1.029 69.949 68.868 0.086 0.000 0.965 25 T HN 0.610 nan 8.240 nan 0.000 0.540 26 A N 2.408 125.105 122.820 -0.204 0.000 2.354 26 A HA 0.539 4.859 4.320 -0.000 0.000 0.269 26 A C 0.739 178.183 177.584 -0.233 0.000 1.109 26 A CA -0.682 50.993 52.037 -0.603 0.000 0.800 26 A CB 0.353 18.434 19.000 -1.531 0.000 1.045 26 A HN 0.937 nan 8.150 nan 0.000 0.489 27 S N 1.353 116.982 115.700 -0.119 0.000 2.466 27 S HA 0.343 4.813 4.470 -0.000 0.000 0.286 27 S C -0.419 174.206 174.600 0.041 0.000 1.221 27 S CA -0.206 58.069 58.200 0.124 0.000 1.091 27 S CB -0.665 62.721 63.200 0.310 0.000 0.956 27 S HN 0.632 nan 8.310 nan 0.000 0.501 28 V N 8.375 128.286 119.914 -0.004 0.000 2.349 28 V HA 0.387 4.506 4.120 -0.000 0.000 0.284 28 V C -0.092 175.929 176.094 -0.120 0.000 1.014 28 V CA -0.560 61.611 62.300 -0.214 0.000 0.826 28 V CB 0.710 32.426 31.823 -0.179 0.000 1.009 28 V HN 0.950 nan 8.190 nan 0.000 0.431 29 F N 1.183 121.093 119.950 -0.066 0.000 2.784 29 F HA 0.587 5.114 4.527 -0.000 0.000 0.323 29 F C 0.284 176.031 175.800 -0.089 0.000 1.085 29 F CA -0.587 57.351 58.000 -0.103 0.000 1.196 29 F CB 0.367 39.277 39.000 -0.152 0.000 1.053 29 F HN 0.503 nan 8.300 nan 0.000 0.578 30 D N -1.255 118.985 120.400 -0.266 0.000 2.665 30 D HA 0.299 4.939 4.640 -0.000 0.000 0.287 30 D C -2.712 173.472 176.300 -0.193 0.000 1.266 30 D CA -2.080 51.838 54.000 -0.137 0.000 0.830 30 D CB 0.966 41.780 40.800 0.023 0.000 1.356 30 D HN -0.313 nan 8.370 nan 0.000 0.437 31 P HA -0.112 nan 4.420 nan 0.000 0.215 31 P C 1.667 178.899 177.300 -0.113 0.000 1.153 31 P CA 1.527 64.568 63.100 -0.098 0.000 0.853 31 P CB 0.017 31.683 31.700 -0.057 0.000 0.788 32 M N -0.225 119.310 119.600 -0.107 0.000 2.117 32 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 32 M C 2.178 178.379 176.300 -0.166 0.000 1.065 32 M CA 2.227 57.468 55.300 -0.099 0.000 1.114 32 M CB -1.868 30.700 32.600 -0.054 0.000 1.361 32 M HN 0.051 nan 8.290 nan 0.000 0.408 33 S N 0.578 116.086 115.700 -0.321 0.000 2.402 33 S HA -0.009 4.461 4.470 -0.000 0.000 0.229 33 S C 2.140 176.555 174.600 -0.309 0.000 1.021 33 S CA 1.033 58.967 58.200 -0.443 0.000 0.974 33 S CB -0.710 61.865 63.200 -1.042 0.000 0.800 33 S HN 0.427 nan 8.310 nan 0.000 0.484 34 A N 2.585 125.251 122.820 -0.257 0.000 1.883 34 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 34 A C 2.421 179.945 177.584 -0.100 0.000 1.186 34 A CA 1.451 53.391 52.037 -0.163 0.000 0.624 34 A CB -0.632 18.291 19.000 -0.129 0.000 0.822 34 A HN 0.538 nan 8.150 nan 0.000 0.444 35 R N -0.759 119.690 120.500 -0.086 0.000 2.092 35 R HA -0.014 4.326 4.340 -0.000 0.000 0.231 35 R C 2.032 178.316 176.300 -0.026 0.000 1.119 35 R CA 1.445 57.517 56.100 -0.045 0.000 0.970 35 R CB -0.467 29.809 30.300 -0.038 0.000 0.864 35 R HN 0.588 nan 8.270 nan 0.000 0.440 36 I N 0.569 121.113 120.570 -0.043 0.000 2.163 36 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 36 I C 2.627 178.764 176.117 0.034 0.000 1.085 36 I CA 1.421 62.715 61.300 -0.009 0.000 1.347 36 I CB -0.425 37.557 38.000 -0.029 0.000 1.044 36 I HN 0.192 nan 8.210 nan 0.000 0.408 37 A N 0.672 123.477 122.820 -0.024 0.000 1.883 37 A HA -0.199 4.120 4.320 -0.000 0.000 0.217 37 A C 2.533 180.223 177.584 0.177 0.000 1.186 37 A CA 2.042 54.088 52.037 0.015 0.000 0.624 37 A CB -0.964 17.909 19.000 -0.212 0.000 0.822 37 A HN 0.447 nan 8.150 nan 0.000 0.444 38 A N -0.322 122.543 122.820 0.076 0.000 1.902 38 A HA -0.188 4.131 4.320 -0.000 0.000 0.217 38 A C 1.861 179.495 177.584 0.083 0.000 1.181 38 A CA 2.137 54.222 52.037 0.081 0.000 0.623 38 A CB -0.701 18.319 19.000 0.033 0.000 0.818 38 A HN 0.505 nan 8.150 nan 0.000 0.443 39 D N -0.108 120.332 120.400 0.068 0.000 2.149 39 D HA -0.116 4.524 4.640 -0.000 0.000 0.198 39 D C 1.696 178.040 176.300 0.074 0.000 0.990 39 D CA 1.099 55.133 54.000 0.057 0.000 0.839 39 D CB -0.208 40.618 40.800 0.044 0.000 0.948 39 D HN 0.429 nan 8.370 nan 0.000 0.460 40 L N -1.239 120.062 121.223 0.130 0.000 2.395 40 L HA 0.146 4.486 4.340 -0.000 0.000 0.218 40 L C 1.667 178.561 176.870 0.040 0.000 1.130 40 L CA 0.706 55.621 54.840 0.125 0.000 0.826 40 L CB -0.086 42.138 42.059 0.275 0.000 0.941 40 L HN 0.331 nan 8.230 nan 0.000 0.451 41 G N -0.885 107.969 108.800 0.089 0.000 2.144 41 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 41 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 41 G C 0.133 175.050 174.900 0.029 0.000 0.988 41 G CA -0.663 44.455 45.100 0.029 0.000 0.659 41 G HN 0.108 nan 8.290 nan 0.000 0.522 42 F N 1.004 120.971 119.950 0.027 0.000 2.607 42 F HA 0.357 4.884 4.527 -0.000 0.000 0.374 42 F C 1.733 177.542 175.800 0.016 0.000 1.104 42 F CA 0.684 58.707 58.000 0.039 0.000 1.296 42 F CB 0.704 39.728 39.000 0.040 0.000 1.085 42 F HN 0.115 nan 8.300 nan 0.000 0.584 43 E N 1.168 121.478 120.200 0.183 0.000 2.158 43 E HA 0.005 4.355 4.350 -0.000 0.000 0.191 43 E C 0.092 176.727 176.600 0.059 0.000 0.982 43 E CA 0.870 57.280 56.400 0.017 0.000 0.823 43 E CB 0.091 29.643 29.700 -0.248 0.000 0.766 43 E HN 0.584 nan 8.360 nan 0.000 0.468 44 C N -2.837 116.556 119.300 0.155 0.000 3.318 44 C HA 0.922 5.382 4.460 -0.000 0.000 0.322 44 C C 0.242 175.296 174.990 0.106 0.000 1.398 44 C CA -0.622 58.484 59.018 0.146 0.000 1.339 44 C CB 1.284 29.171 27.740 0.244 0.000 1.668 44 C HN 0.235 nan 8.230 nan 0.000 0.462 45 G N -0.272 108.548 108.800 0.033 0.000 2.642 45 G HA2 0.772 4.732 3.960 -0.000 0.000 0.293 45 G HA3 0.772 4.732 3.960 -0.000 0.000 0.293 45 G C -2.029 172.865 174.900 -0.009 0.000 1.341 45 G CA -0.650 44.429 45.100 -0.036 0.000 0.916 45 G HN 1.330 nan 8.290 nan 0.000 0.474 46 I N 0.350 120.929 120.570 0.015 0.000 2.478 46 I HA 0.512 4.682 4.170 -0.000 0.000 0.287 46 I C -1.288 174.908 176.117 0.132 0.000 1.042 46 I CA -1.009 60.336 61.300 0.074 0.000 1.067 46 I CB 1.979 40.042 38.000 0.106 0.000 1.233 46 I HN 0.399 nan 8.210 nan 0.000 0.431 47 L N 8.666 129.947 121.223 0.096 0.000 2.268 47 L HA 0.742 5.081 4.340 -0.000 0.000 0.289 47 L C 0.184 177.173 176.870 0.199 0.000 1.064 47 L CA 0.179 55.083 54.840 0.105 0.000 0.824 47 L CB 0.416 42.468 42.059 -0.012 0.000 1.202 47 L HN 0.670 nan 8.230 nan 0.000 0.433 48 G N 2.883 111.744 108.800 0.101 0.000 2.395 48 G HA2 0.415 4.375 3.960 -0.000 0.000 0.283 48 G HA3 0.415 4.375 3.960 -0.000 0.000 0.283 48 G C 0.803 175.740 174.900 0.062 0.000 1.178 48 G CA -0.140 44.991 45.100 0.053 0.000 0.837 48 G HN 0.889 nan 8.290 nan 0.000 0.518 49 G N 0.777 109.600 108.800 0.038 0.000 2.442 49 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.219 49 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.219 49 G C 2.121 176.985 174.900 -0.061 0.000 1.141 49 G CA 1.787 46.841 45.100 -0.076 0.000 0.763 49 G HN 0.934 nan 8.290 nan 0.000 0.554 50 S N 0.072 115.721 115.700 -0.086 0.000 2.383 50 S HA -0.047 4.423 4.470 -0.000 0.000 0.227 50 S C 2.254 176.742 174.600 -0.187 0.000 1.026 50 S CA 1.311 59.448 58.200 -0.105 0.000 0.981 50 S CB -0.320 62.858 63.200 -0.036 0.000 0.818 50 S HN 0.108 nan 8.310 nan 0.000 0.472 51 V N 2.512 122.228 119.914 -0.330 0.000 2.379 51 V HA -0.002 4.118 4.120 -0.000 0.000 0.245 51 V C 3.159 179.001 176.094 -0.421 0.000 1.044 51 V CA 1.366 63.318 62.300 -0.579 0.000 1.036 51 V CB -1.507 29.799 31.823 -0.860 0.000 0.664 51 V HN 0.642 nan 8.190 nan 0.000 0.453 52 A N -0.382 122.344 122.820 -0.158 0.000 1.892 52 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 52 A C 2.562 180.134 177.584 -0.021 0.000 1.188 52 A CA 2.469 54.504 52.037 -0.004 0.000 0.631 52 A CB -0.950 18.224 19.000 0.291 0.000 0.822 52 A HN 0.470 nan 8.150 nan 0.000 0.447 53 S N -0.693 114.987 115.700 -0.034 0.000 2.383 53 S HA -0.116 4.354 4.470 -0.000 0.000 0.229 53 S C 1.902 176.465 174.600 -0.062 0.000 1.030 53 S CA 1.502 59.677 58.200 -0.043 0.000 1.002 53 S CB -0.524 62.626 63.200 -0.084 0.000 0.829 53 S HN 0.485 nan 8.310 nan 0.000 0.467 54 L N 0.723 121.885 121.223 -0.102 0.000 2.005 54 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 54 L C 2.839 179.716 176.870 0.011 0.000 1.072 54 L CA 1.515 56.336 54.840 -0.032 0.000 0.744 54 L CB -0.620 41.444 42.059 0.009 0.000 0.895 54 L HN 0.356 nan 8.230 nan 0.000 0.433 55 Q N -0.719 119.041 119.800 -0.066 0.000 2.119 55 Q HA -0.139 4.201 4.340 -0.000 0.000 0.201 55 Q C 2.254 178.273 176.000 0.032 0.000 0.972 55 Q CA 1.284 57.101 55.803 0.022 0.000 0.847 55 Q CB -0.042 28.690 28.738 -0.010 0.000 0.903 55 Q HN 0.364 nan 8.270 nan 0.000 0.433 56 V N -0.027 119.897 119.914 0.018 0.000 2.500 56 V HA -0.082 4.038 4.120 -0.000 0.000 0.243 56 V C 1.671 177.787 176.094 0.036 0.000 1.039 56 V CA 1.257 63.576 62.300 0.031 0.000 1.053 56 V CB 0.014 31.862 31.823 0.041 0.000 0.695 56 V HN 0.304 nan 8.190 nan 0.000 0.463 57 L N -0.554 120.690 121.223 0.034 0.000 2.878 57 L HA 0.513 4.853 4.340 -0.000 0.000 0.253 57 L C 1.260 178.155 176.870 0.043 0.000 1.135 57 L CA 0.480 55.349 54.840 0.049 0.000 0.943 57 L CB 0.100 42.198 42.059 0.066 0.000 1.307 57 L HN 0.260 nan 8.230 nan 0.000 0.545 58 A N 1.279 124.115 122.820 0.026 0.000 2.704 58 A HA -0.080 4.240 4.320 -0.000 0.000 0.299 58 A C 0.519 178.114 177.584 0.018 0.000 1.507 58 A CA 0.850 52.900 52.037 0.022 0.000 0.776 58 A CB -1.902 17.088 19.000 -0.015 0.000 1.027 58 A HN 0.482 nan 8.150 nan 0.000 0.475 59 A N -0.683 122.113 122.820 -0.041 0.000 2.354 59 A HA 0.936 5.256 4.320 -0.000 0.000 0.321 59 A C -2.313 175.050 177.584 -0.368 0.000 1.125 59 A CA -1.711 50.208 52.037 -0.197 0.000 0.799 59 A CB 0.998 19.892 19.000 -0.177 0.000 1.293 59 A HN 0.278 nan 8.150 nan 0.000 0.452 60 P HA 0.177 nan 4.420 nan 0.000 0.277 60 P C -0.695 176.150 177.300 -0.758 0.000 1.276 60 P CA -0.109 62.483 63.100 -0.846 0.000 0.788 60 P CB 0.399 31.221 31.700 -1.462 0.000 1.114 61 D N -0.137 119.916 120.400 -0.578 0.000 2.688 61 D HA 0.103 4.743 4.640 -0.000 0.000 0.228 61 D C -0.577 175.706 176.300 -0.029 0.000 1.116 61 D CA 0.101 53.959 54.000 -0.237 0.000 1.023 61 D CB -1.219 39.516 40.800 -0.110 0.000 1.100 61 D HN 0.052 nan 8.370 nan 0.000 0.487 62 F N 0.910 120.793 119.950 -0.112 0.000 2.647 62 F HA 0.389 4.916 4.527 -0.000 0.000 0.300 62 F C 1.489 177.244 175.800 -0.074 0.000 1.106 62 F CA -0.940 57.003 58.000 -0.095 0.000 1.313 62 F CB -0.720 38.221 39.000 -0.099 0.000 1.007 62 F HN 0.275 nan 8.300 nan 0.000 0.536 63 A N 0.308 123.178 122.820 0.083 0.000 2.739 63 A HA -0.237 4.083 4.320 -0.000 0.000 0.296 63 A C 0.999 178.653 177.584 0.118 0.000 1.488 63 A CA 0.917 52.981 52.037 0.044 0.000 0.746 63 A CB -2.291 16.681 19.000 -0.047 0.000 1.047 63 A HN 0.466 nan 8.150 nan 0.000 0.477 64 L N -0.548 120.748 121.223 0.123 0.000 2.463 64 L HA 0.194 4.534 4.340 -0.000 0.000 0.219 64 L C 1.097 178.052 176.870 0.142 0.000 1.088 64 L CA -0.332 54.595 54.840 0.144 0.000 0.849 64 L CB -0.037 42.112 42.059 0.149 0.000 1.012 64 L HN 0.565 nan 8.230 nan 0.000 0.468 65 I N 1.279 121.933 120.570 0.141 0.000 2.752 65 I HA -0.049 4.121 4.170 -0.000 0.000 0.287 65 I C 1.063 177.306 176.117 0.210 0.000 1.188 65 I CA 0.574 61.970 61.300 0.160 0.000 1.427 65 I CB 0.636 38.744 38.000 0.180 0.000 1.365 65 I HN 0.204 nan 8.210 nan 0.000 0.585 66 T N 3.547 118.173 114.554 0.120 0.000 2.874 66 T HA 0.255 4.605 4.350 -0.000 0.000 0.281 66 T C 1.089 175.699 174.700 -0.151 0.000 0.994 66 T CA -0.739 61.395 62.100 0.056 0.000 1.015 66 T CB 1.284 70.165 68.868 0.023 0.000 1.028 66 T HN 0.452 nan 8.240 nan 0.000 0.523 67 L N 1.655 122.630 121.223 -0.413 0.000 2.079 67 L HA -0.008 4.332 4.340 -0.000 0.000 0.210 67 L C 2.553 179.245 176.870 -0.297 0.000 1.081 67 L CA 1.941 56.307 54.840 -0.790 0.000 0.752 67 L CB -1.263 40.397 42.059 -0.665 0.000 0.896 67 L HN 0.824 nan 8.230 nan 0.000 0.433 68 S N -0.341 115.263 115.700 -0.160 0.000 2.368 68 S HA -0.193 4.277 4.470 -0.000 0.000 0.225 68 S C 1.762 176.329 174.600 -0.055 0.000 1.030 68 S CA 1.548 59.696 58.200 -0.087 0.000 0.999 68 S CB -0.370 62.797 63.200 -0.055 0.000 0.844 68 S HN 0.591 nan 8.310 nan 0.000 0.459 69 E N 0.243 120.428 120.200 -0.026 0.000 2.051 69 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 69 E C 1.783 178.405 176.600 0.037 0.000 0.991 69 E CA 1.032 57.440 56.400 0.012 0.000 0.799 69 E CB -0.236 29.491 29.700 0.045 0.000 0.748 69 E HN 0.448 nan 8.360 nan 0.000 0.449 70 F N 1.255 121.140 119.950 -0.107 0.000 2.095 70 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 70 F C 2.134 177.878 175.800 -0.093 0.000 1.104 70 F CA 1.078 59.025 58.000 -0.088 0.000 1.232 70 F CB -0.330 38.613 39.000 -0.095 0.000 0.987 70 F HN -0.190 nan 8.300 nan 0.000 0.475 71 V N 0.105 119.937 119.914 -0.136 0.000 2.407 71 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 71 V C 2.324 178.306 176.094 -0.187 0.000 1.055 71 V CA 2.040 64.225 62.300 -0.191 0.000 1.049 71 V CB -0.732 31.025 31.823 -0.110 0.000 0.662 71 V HN 0.316 nan 8.190 nan 0.000 0.455 72 E N 0.262 120.382 120.200 -0.132 0.000 2.051 72 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 72 E C 2.256 178.777 176.600 -0.131 0.000 0.991 72 E CA 1.467 57.806 56.400 -0.102 0.000 0.799 72 E CB -0.290 29.373 29.700 -0.060 0.000 0.748 72 E HN 0.528 nan 8.360 nan 0.000 0.449 73 Q N 0.011 119.708 119.800 -0.171 0.000 2.061 73 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 73 Q C 2.210 178.061 176.000 -0.248 0.000 0.984 73 Q CA 1.765 57.452 55.803 -0.193 0.000 0.846 73 Q CB -0.742 27.872 28.738 -0.206 0.000 0.902 73 Q HN 0.424 nan 8.270 nan 0.000 0.421 74 A N 0.439 123.034 122.820 -0.374 0.000 1.930 74 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 74 A C 2.362 179.816 177.584 -0.217 0.000 1.175 74 A CA 1.803 53.640 52.037 -0.332 0.000 0.627 74 A CB -0.774 17.974 19.000 -0.421 0.000 0.815 74 A HN 0.388 nan 8.150 nan 0.000 0.443 75 T N 0.063 114.509 114.554 -0.180 0.000 2.684 75 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 75 T C 2.040 176.689 174.700 -0.086 0.000 1.036 75 T CA 1.826 63.856 62.100 -0.116 0.000 1.148 75 T CB -0.281 68.535 68.868 -0.088 0.000 0.863 75 T HN 0.547 nan 8.240 nan 0.000 0.436 76 R N 0.331 120.778 120.500 -0.089 0.000 2.091 76 R HA -0.002 4.338 4.340 -0.000 0.000 0.238 76 R C 2.418 178.677 176.300 -0.069 0.000 1.136 76 R CA 1.327 57.388 56.100 -0.065 0.000 0.959 76 R CB -0.521 29.745 30.300 -0.056 0.000 0.856 76 R HN 0.411 nan 8.270 nan 0.000 0.437 77 I N -0.304 120.206 120.570 -0.099 0.000 2.315 77 I HA -0.131 4.039 4.170 -0.000 0.000 0.248 77 I C 2.427 178.502 176.117 -0.070 0.000 1.117 77 I CA 1.324 62.563 61.300 -0.101 0.000 1.404 77 I CB -0.438 37.480 38.000 -0.137 0.000 1.071 77 I HN 0.301 nan 8.210 nan 0.000 0.419 78 G N 0.523 109.280 108.800 -0.072 0.000 2.509 78 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.218 78 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.218 78 G C 1.767 176.748 174.900 0.136 0.000 1.124 78 G CA 0.157 45.252 45.100 -0.007 0.000 0.776 78 G HN 0.297 nan 8.290 nan 0.000 0.547 79 R N -0.308 120.221 120.500 0.048 0.000 2.148 79 R HA 0.011 4.351 4.340 -0.000 0.000 0.223 79 R C 2.403 178.713 176.300 0.017 0.000 1.088 79 R CA 1.488 57.610 56.100 0.036 0.000 0.985 79 R CB -0.087 30.215 30.300 0.004 0.000 0.880 79 R HN 0.514 nan 8.270 nan 0.000 0.451 80 V N -3.540 116.377 119.914 0.005 0.000 3.572 80 V HA 0.404 4.524 4.120 -0.000 0.000 0.260 80 V C 0.821 176.911 176.094 -0.007 0.000 1.324 80 V CA -0.039 62.255 62.300 -0.010 0.000 1.068 80 V CB 0.111 31.917 31.823 -0.027 0.000 0.837 80 V HN 0.041 nan 8.190 nan 0.000 0.450 81 A N 1.450 124.269 122.820 -0.002 0.000 2.566 81 A HA 0.321 4.641 4.320 -0.000 0.000 0.245 81 A C 1.127 178.717 177.584 0.010 0.000 1.056 81 A CA 0.326 52.358 52.037 -0.008 0.000 0.757 81 A CB -0.213 18.774 19.000 -0.021 0.000 0.979 81 A HN 0.611 nan 8.150 nan 0.000 0.508 82 R N 1.258 121.760 120.500 0.003 0.000 2.397 82 R HA 0.232 4.572 4.340 -0.000 0.000 0.241 82 R C 0.099 176.408 176.300 0.015 0.000 0.914 82 R CA 0.089 56.196 56.100 0.010 0.000 1.071 82 R CB -0.030 30.275 30.300 0.008 0.000 1.116 82 R HN 0.806 nan 8.270 nan 0.000 0.524 83 L N -1.752 119.478 121.223 0.012 0.000 2.341 83 L HA 0.761 5.101 4.340 -0.000 0.000 0.267 83 L C -2.771 174.103 176.870 0.007 0.000 1.009 83 L CA -2.703 52.150 54.840 0.021 0.000 0.819 83 L CB 1.805 43.889 42.059 0.040 0.000 1.323 83 L HN -0.257 nan 8.230 nan 0.000 0.425 84 P HA 0.125 nan 4.420 nan 0.000 0.268 84 P C -0.848 176.410 177.300 -0.069 0.000 1.204 84 P CA -0.076 63.015 63.100 -0.015 0.000 0.768 84 P CB 1.642 33.388 31.700 0.076 0.000 0.842 85 V N 4.983 124.805 119.914 -0.154 0.000 2.540 85 V HA 0.360 4.480 4.120 -0.000 0.000 0.302 85 V C 0.530 176.479 176.094 -0.242 0.000 1.035 85 V CA -0.752 61.455 62.300 -0.156 0.000 0.873 85 V CB 1.745 33.491 31.823 -0.128 0.000 0.992 85 V HN 0.374 nan 8.190 nan 0.000 0.428 86 I N 3.681 124.130 120.570 -0.202 0.000 2.353 86 I HA 0.654 4.824 4.170 -0.000 0.000 0.293 86 I C 0.520 176.603 176.117 -0.056 0.000 0.992 86 I CA -0.298 60.885 61.300 -0.195 0.000 1.268 86 I CB 1.549 39.468 38.000 -0.135 0.000 1.387 86 I HN 0.674 nan 8.210 nan 0.000 0.478 87 A N 4.170 126.977 122.820 -0.022 0.000 2.276 87 A HA 0.330 4.650 4.320 -0.000 0.000 0.316 87 A C -0.496 177.199 177.584 0.186 0.000 1.229 87 A CA -0.526 51.587 52.037 0.127 0.000 0.851 87 A CB 0.543 19.626 19.000 0.138 0.000 1.165 87 A HN 0.736 nan 8.150 nan 0.000 0.513 88 D N 2.939 123.489 120.400 0.251 0.000 2.374 88 D HA 0.377 5.017 4.640 -0.000 0.000 0.240 88 D C 0.695 176.988 176.300 -0.012 0.000 1.229 88 D CA 0.431 54.506 54.000 0.124 0.000 0.895 88 D CB 0.718 41.578 40.800 0.100 0.000 1.046 88 D HN 0.438 nan 8.370 nan 0.000 0.498 89 A N 3.962 126.784 122.820 0.003 0.000 2.532 89 A HA 0.250 4.569 4.320 -0.000 0.000 0.273 89 A C 0.846 178.352 177.584 -0.130 0.000 1.342 89 A CA -0.171 51.852 52.037 -0.024 0.000 0.929 89 A CB -0.446 18.627 19.000 0.122 0.000 1.051 89 A HN 0.686 nan 8.150 nan 0.000 0.521 90 D N -0.312 119.979 120.400 -0.182 0.000 3.574 90 D HA -0.286 4.354 4.640 -0.000 0.000 0.153 90 D C 0.986 177.257 176.300 -0.050 0.000 0.965 90 D CA 2.395 56.305 54.000 -0.150 0.000 1.047 90 D CB -0.511 40.123 40.800 -0.277 0.000 0.492 90 D HN 0.751 nan 8.370 nan 0.000 0.492 91 H N 0.637 119.543 119.070 -0.273 0.000 2.533 91 H HA 0.404 4.960 4.556 -0.000 0.000 0.271 91 H C 1.431 176.675 175.328 -0.139 0.000 1.000 91 H CA 1.279 57.220 56.048 -0.178 0.000 1.149 91 H CB -0.122 29.547 29.762 -0.156 0.000 1.375 91 H HN 0.864 nan 8.280 nan 0.000 0.582 92 G N 0.649 109.259 108.800 -0.317 0.000 2.136 92 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.242 92 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.242 92 G C -0.130 174.631 174.900 -0.232 0.000 0.989 92 G CA -0.076 44.919 45.100 -0.174 0.000 0.682 92 G HN 0.497 nan 8.290 nan 0.000 0.522 93 Y N -2.092 117.731 120.300 -0.794 0.000 3.689 93 Y HA -0.019 4.531 4.550 -0.000 0.000 0.221 93 Y C 1.760 177.430 175.900 -0.383 0.000 1.247 93 Y CA 2.099 59.849 58.100 -0.582 0.000 1.671 93 Y CB -1.368 36.964 38.460 -0.212 0.000 1.521 93 Y HN 1.994 nan 8.280 nan 0.000 0.632 94 G N -0.838 107.715 108.800 -0.413 0.000 2.295 94 G HA2 0.137 4.097 3.960 -0.000 0.000 0.155 94 G HA3 0.137 4.097 3.960 -0.000 0.000 0.155 94 G C -0.464 174.406 174.900 -0.051 0.000 1.307 94 G CA -0.369 44.686 45.100 -0.076 0.000 1.140 94 G HN 0.634 nan 8.290 nan 0.000 0.470 95 N N 0.377 119.069 118.700 -0.013 0.000 2.514 95 N HA 0.663 5.403 4.740 -0.000 0.000 0.299 95 N C 1.720 177.220 175.510 -0.017 0.000 1.292 95 N CA 0.953 54.002 53.050 -0.001 0.000 0.963 95 N CB 0.219 38.714 38.487 0.012 0.000 1.124 95 N HN 1.403 nan 8.380 nan 0.000 0.580 96 A N -0.566 122.249 122.820 -0.008 0.000 1.978 96 A HA -0.057 4.263 4.320 -0.000 0.000 0.220 96 A C 2.163 179.741 177.584 -0.011 0.000 1.170 96 A CA 1.273 53.303 52.037 -0.012 0.000 0.636 96 A CB -1.138 17.859 19.000 -0.004 0.000 0.810 96 A HN 0.593 nan 8.150 nan 0.000 0.448 97 L N -1.106 120.114 121.223 -0.006 0.000 2.179 97 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 97 L C 2.122 178.989 176.870 -0.006 0.000 1.096 97 L CA 1.373 56.210 54.840 -0.004 0.000 0.779 97 L CB -0.655 41.404 42.059 -0.000 0.000 0.922 97 L HN 0.396 nan 8.230 nan 0.000 0.443 98 N N -0.310 118.385 118.700 -0.008 0.000 2.244 98 N HA -0.137 4.603 4.740 -0.000 0.000 0.183 98 N C 1.849 177.352 175.510 -0.011 0.000 1.016 98 N CA 0.847 53.892 53.050 -0.009 0.000 0.866 98 N CB -0.101 38.380 38.487 -0.011 0.000 0.980 98 N HN 0.009 nan 8.380 nan 0.000 0.430 99 V N 1.362 121.262 119.914 -0.024 0.000 2.287 99 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 99 V C 2.122 178.210 176.094 -0.009 0.000 1.053 99 V CA 1.639 63.926 62.300 -0.022 0.000 1.027 99 V CB -0.513 31.289 31.823 -0.035 0.000 0.646 99 V HN 0.372 nan 8.190 nan 0.000 0.447 100 M N -0.831 118.764 119.600 -0.010 0.000 2.106 100 M HA -0.224 4.256 4.480 -0.000 0.000 0.259 100 M C 2.423 178.720 176.300 -0.006 0.000 1.068 100 M CA 1.927 57.223 55.300 -0.007 0.000 1.100 100 M CB -0.608 31.988 32.600 -0.006 0.000 1.351 100 M HN 0.212 nan 8.290 nan 0.000 0.404 101 R N -0.339 120.157 120.500 -0.007 0.000 2.081 101 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 101 R C 2.281 178.574 176.300 -0.011 0.000 1.131 101 R CA 1.880 57.973 56.100 -0.011 0.000 0.960 101 R CB -0.864 29.427 30.300 -0.015 0.000 0.856 101 R HN 0.398 nan 8.270 nan 0.000 0.436 102 T N 1.037 115.593 114.554 0.003 0.000 2.665 102 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 102 T C 2.038 176.752 174.700 0.023 0.000 1.035 102 T CA 1.628 63.744 62.100 0.027 0.000 1.151 102 T CB -0.254 68.666 68.868 0.086 0.000 0.862 102 T HN 0.008 nan 8.240 nan 0.000 0.438 103 V N 1.139 121.060 119.914 0.012 0.000 2.261 103 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 103 V C 2.676 178.766 176.094 -0.007 0.000 1.047 103 V CA 1.412 63.714 62.300 0.003 0.000 1.015 103 V CB -0.858 30.965 31.823 -0.001 0.000 0.642 103 V HN 0.315 nan 8.190 nan 0.000 0.446 104 V N -0.180 119.729 119.914 -0.009 0.000 2.255 104 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 104 V C 2.653 178.734 176.094 -0.022 0.000 1.051 104 V CA 2.027 64.320 62.300 -0.013 0.000 1.018 104 V CB -0.744 31.072 31.823 -0.012 0.000 0.641 104 V HN 0.520 nan 8.190 nan 0.000 0.445 105 E N 0.144 120.328 120.200 -0.026 0.000 2.070 105 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 105 E C 2.182 178.751 176.600 -0.051 0.000 1.004 105 E CA 1.472 57.849 56.400 -0.039 0.000 0.805 105 E CB -0.458 29.213 29.700 -0.048 0.000 0.744 105 E HN 0.527 nan 8.360 nan 0.000 0.451 106 L N 0.402 121.602 121.223 -0.039 0.000 2.131 106 L HA -0.086 4.254 4.340 -0.000 0.000 0.206 106 L C 2.611 179.428 176.870 -0.089 0.000 1.087 106 L CA 0.849 55.653 54.840 -0.060 0.000 0.767 106 L CB -0.283 41.773 42.059 -0.004 0.000 0.917 106 L HN 0.152 nan 8.230 nan 0.000 0.441 107 E N 0.577 120.740 120.200 -0.061 0.000 2.077 107 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 107 E C 2.352 178.911 176.600 -0.069 0.000 0.989 107 E CA 1.058 57.420 56.400 -0.063 0.000 0.800 107 E CB 0.103 29.787 29.700 -0.026 0.000 0.746 107 E HN 0.264 nan 8.360 nan 0.000 0.452 108 R N -0.021 120.450 120.500 -0.048 0.000 2.073 108 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 108 R C 2.258 178.520 176.300 -0.063 0.000 1.134 108 R CA 1.257 57.340 56.100 -0.028 0.000 0.952 108 R CB -0.310 29.980 30.300 -0.018 0.000 0.850 108 R HN 0.197 nan 8.270 nan 0.000 0.433 109 A N -0.509 122.245 122.820 -0.110 0.000 2.076 109 A HA -0.026 4.294 4.320 -0.000 0.000 0.220 109 A C 1.479 178.867 177.584 -0.327 0.000 1.160 109 A CA 1.649 53.592 52.037 -0.156 0.000 0.653 109 A CB -0.413 18.489 19.000 -0.163 0.000 0.801 109 A HN 0.648 nan 8.150 nan 0.000 0.455 110 G N -2.338 106.179 108.800 -0.471 0.000 2.148 110 G HA2 -0.102 3.857 3.960 -0.000 0.000 0.157 110 G HA3 -0.102 3.857 3.960 -0.000 0.000 0.157 110 G C -0.074 174.469 174.900 -0.595 0.000 1.012 110 G CA -0.131 44.320 45.100 -1.082 0.000 0.677 110 G HN 0.225 nan 8.290 nan 0.000 0.506 111 I N 1.370 121.738 120.570 -0.337 0.000 2.813 111 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 111 I C 1.838 177.832 176.117 -0.206 0.000 1.196 111 I CA 0.804 61.962 61.300 -0.237 0.000 1.421 111 I CB 1.082 38.975 38.000 -0.177 0.000 1.365 111 I HN 0.331 nan 8.210 nan 0.000 0.591 112 A N 5.273 127.952 122.820 -0.235 0.000 2.030 112 A HA 0.576 4.896 4.320 -0.000 0.000 0.215 112 A C 0.795 178.181 177.584 -0.329 0.000 1.164 112 A CA 1.024 52.907 52.037 -0.257 0.000 0.697 112 A CB 0.046 18.865 19.000 -0.303 0.000 0.827 112 A HN 0.848 nan 8.150 nan 0.000 0.457 113 A N -0.863 121.726 122.820 -0.385 0.000 2.594 113 A HA 0.599 4.919 4.320 -0.000 0.000 0.296 113 A C -1.215 176.253 177.584 -0.193 0.000 1.061 113 A CA -0.475 51.369 52.037 -0.322 0.000 0.689 113 A CB 0.569 19.190 19.000 -0.633 0.000 1.280 113 A HN 1.148 nan 8.150 nan 0.000 0.406 114 L N -0.939 120.231 121.223 -0.087 0.000 2.350 114 L HA 1.007 5.347 4.340 -0.000 0.000 0.260 114 L C -0.064 176.804 176.870 -0.003 0.000 1.015 114 L CA -0.428 54.398 54.840 -0.024 0.000 0.821 114 L CB 1.901 43.968 42.059 0.012 0.000 1.370 114 L HN 0.871 nan 8.230 nan 0.000 0.416 115 T N -0.363 114.201 114.554 0.016 0.000 2.823 115 T HA 0.785 5.135 4.350 -0.000 0.000 0.279 115 T C -0.349 174.344 174.700 -0.011 0.000 0.998 115 T CA -0.524 61.579 62.100 0.004 0.000 0.994 115 T CB 1.202 70.077 68.868 0.013 0.000 0.960 115 T HN 0.548 nan 8.240 nan 0.000 0.448 116 I N 3.525 124.072 120.570 -0.038 0.000 2.382 116 I HA 0.326 4.496 4.170 -0.000 0.000 0.286 116 I C 0.583 176.656 176.117 -0.073 0.000 1.002 116 I CA -0.697 60.567 61.300 -0.059 0.000 1.135 116 I CB 1.311 39.262 38.000 -0.082 0.000 1.288 116 I HN 0.916 nan 8.210 nan 0.000 0.448 117 E N 4.549 124.725 120.200 -0.041 0.000 2.280 117 E HA 0.285 4.635 4.350 -0.000 0.000 0.264 117 E C -0.524 176.068 176.600 -0.015 0.000 1.064 117 E CA -0.536 55.851 56.400 -0.021 0.000 0.900 117 E CB 1.320 31.018 29.700 -0.002 0.000 1.123 117 E HN 0.553 nan 8.360 nan 0.000 0.418 118 D N 0.089 120.500 120.400 0.018 0.000 2.340 118 D HA 0.019 4.659 4.640 -0.000 0.000 0.217 118 D C -0.128 176.195 176.300 0.039 0.000 1.081 118 D CA -0.283 53.742 54.000 0.043 0.000 0.842 118 D CB -0.176 40.701 40.800 0.128 0.000 0.934 118 D HN 0.246 nan 8.370 nan 0.000 0.511 119 T N 1.101 115.664 114.554 0.015 0.000 2.946 119 T HA 0.027 4.377 4.350 -0.000 0.000 0.311 119 T C 0.329 175.003 174.700 -0.043 0.000 1.063 119 T CA -0.385 61.705 62.100 -0.017 0.000 1.139 119 T CB 0.843 69.685 68.868 -0.044 0.000 0.994 119 T HN 0.193 nan 8.240 nan 0.000 0.547 120 L N 4.400 125.593 121.223 -0.049 0.000 2.315 120 L HA 0.507 4.847 4.340 -0.000 0.000 0.283 120 L C -1.013 175.768 176.870 -0.149 0.000 1.089 120 L CA -0.250 54.553 54.840 -0.061 0.000 0.833 120 L CB -0.067 41.977 42.059 -0.025 0.000 1.170 120 L HN 0.529 nan 8.230 nan 0.000 0.442 121 L N 6.570 127.632 121.223 -0.267 0.000 2.409 121 L HA 0.640 4.979 4.340 -0.000 0.000 0.262 121 L C -2.084 174.603 176.870 -0.306 0.000 0.992 121 L CA -1.762 52.794 54.840 -0.475 0.000 0.817 121 L CB 2.275 43.691 42.059 -1.072 0.000 1.350 121 L HN 0.506 nan 8.230 nan 0.000 0.411 122 P HA 0.186 nan 4.420 nan 0.000 0.277 122 P C -0.698 176.547 177.300 -0.092 0.000 1.276 122 P CA -0.551 62.471 63.100 -0.131 0.000 0.788 122 P CB 0.490 32.175 31.700 -0.025 0.000 1.114 123 A N 0.772 123.535 122.820 -0.094 0.000 2.592 123 A HA -0.110 4.210 4.320 -0.000 0.000 0.250 123 A C 0.557 178.125 177.584 -0.026 0.000 1.017 123 A CA 0.482 52.467 52.037 -0.086 0.000 0.794 123 A CB -1.016 17.896 19.000 -0.146 0.000 0.917 123 A HN 0.499 nan 8.150 nan 0.000 0.515 124 Q N 0.610 120.403 119.800 -0.012 0.000 2.340 124 Q HA 0.343 4.683 4.340 -0.000 0.000 0.249 124 Q C -0.129 175.917 176.000 0.076 0.000 0.957 124 Q CA -0.255 55.574 55.803 0.045 0.000 0.882 124 Q CB 0.820 29.580 28.738 0.035 0.000 1.235 124 Q HN 0.710 nan 8.270 nan 0.000 0.439 125 F N 1.020 120.965 119.950 -0.008 0.000 2.572 125 F HA 0.213 4.740 4.527 -0.000 0.000 0.370 125 F C 1.321 177.119 175.800 -0.004 0.000 1.103 125 F CA 1.494 59.495 58.000 0.001 0.000 1.286 125 F CB 0.395 39.402 39.000 0.012 0.000 1.105 125 F HN 0.794 nan 8.300 nan 0.000 0.583 126 G N 4.503 112.871 108.800 -0.720 0.000 2.175 126 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.265 126 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.265 126 G C 0.222 175.006 174.900 -0.194 0.000 0.979 126 G CA 0.250 45.059 45.100 -0.485 0.000 0.663 126 G HN 0.742 nan 8.290 nan 0.000 0.533 127 R N -0.289 120.126 120.500 -0.141 0.000 2.312 127 R HA 0.579 4.919 4.340 -0.000 0.000 0.310 127 R C 1.347 177.588 176.300 -0.099 0.000 1.064 127 R CA 0.210 56.258 56.100 -0.086 0.000 0.983 127 R CB 0.927 31.202 30.300 -0.042 0.000 1.139 127 R HN 0.233 nan 8.270 nan 0.000 0.536 128 K N 1.147 121.488 120.400 -0.099 0.000 2.360 128 K HA -0.057 4.263 4.320 -0.000 0.000 0.201 128 K C 1.019 177.572 176.600 -0.078 0.000 1.046 128 K CA 1.584 57.814 56.287 -0.095 0.000 0.945 128 K CB -0.191 nan 32.500 nan 0.000 0.750 128 K HN 0.669 nan 8.250 nan 0.000 0.464 129 S N -0.819 114.844 115.700 -0.062 0.000 2.713 129 S HA 0.497 4.967 4.470 -0.000 0.000 0.283 129 S C 0.071 174.643 174.600 -0.045 0.000 1.161 129 S CA -0.458 57.715 58.200 -0.046 0.000 0.999 129 S CB 1.551 64.732 63.200 -0.032 0.000 1.039 129 S HN 0.156 nan 8.310 nan 0.000 0.548 130 T N 2.414 116.949 114.554 -0.032 0.000 2.753 130 T HA 0.457 4.807 4.350 -0.000 0.000 0.297 130 T C -1.061 173.630 174.700 -0.015 0.000 0.981 130 T CA -0.455 61.629 62.100 -0.027 0.000 0.956 130 T CB 0.302 69.161 68.868 -0.015 0.000 0.936 130 T HN 0.535 nan 8.240 nan 0.000 0.463 131 D N 2.235 122.624 120.400 -0.018 0.000 2.299 131 D HA 0.512 5.152 4.640 -0.000 0.000 0.243 131 D C -0.056 176.244 176.300 -0.000 0.000 0.982 131 D CA -0.558 53.439 54.000 -0.006 0.000 0.924 131 D CB 1.815 42.611 40.800 -0.006 0.000 1.238 131 D HN 0.307 nan 8.370 nan 0.000 0.484 132 L N 1.094 122.325 121.223 0.014 0.000 2.334 132 L HA 0.502 4.842 4.340 -0.000 0.000 0.275 132 L C 0.823 177.711 176.870 0.030 0.000 1.036 132 L CA -1.147 53.709 54.840 0.027 0.000 0.807 132 L CB 1.245 43.330 42.059 0.044 0.000 1.231 132 L HN 0.314 nan 8.230 nan 0.000 0.438 133 I N -0.349 120.244 120.570 0.039 0.000 2.938 133 I HA 0.190 4.360 4.170 -0.000 0.000 0.285 133 I C 0.681 176.833 176.117 0.058 0.000 1.182 133 I CA -0.842 60.485 61.300 0.044 0.000 1.388 133 I CB 0.922 38.951 38.000 0.047 0.000 1.390 133 I HN 0.809 nan 8.210 nan 0.000 0.600 134 C N 4.473 123.804 119.300 0.051 0.000 2.703 134 C HA 0.102 4.562 4.460 -0.000 0.000 0.411 134 C C 1.994 177.033 174.990 0.082 0.000 1.290 134 C CA -0.082 58.968 59.018 0.054 0.000 2.054 134 C CB 0.802 28.566 27.740 0.040 0.000 2.732 134 C HN 0.886 nan 8.230 nan 0.000 0.650 135 V N 2.234 122.195 119.914 0.077 0.000 2.469 135 V HA -0.134 3.985 4.120 -0.000 0.000 0.251 135 V C 2.406 178.580 176.094 0.134 0.000 1.064 135 V CA 2.654 65.019 62.300 0.108 0.000 1.066 135 V CB -0.744 31.089 31.823 0.016 0.000 0.667 135 V HN 1.016 nan 8.190 nan 0.000 0.461 136 E N 0.136 120.386 120.200 0.083 0.000 2.072 136 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 136 E C 2.178 178.823 176.600 0.075 0.000 0.985 136 E CA 1.672 58.115 56.400 0.072 0.000 0.801 136 E CB -0.271 29.457 29.700 0.047 0.000 0.750 136 E HN 0.797 nan 8.360 nan 0.000 0.452 137 E N -0.147 120.094 120.200 0.069 0.000 2.072 137 E HA -0.138 4.211 4.350 -0.000 0.000 0.191 137 E C 2.158 178.791 176.600 0.056 0.000 0.985 137 E CA 1.119 57.551 56.400 0.054 0.000 0.801 137 E CB -0.312 29.415 29.700 0.046 0.000 0.750 137 E HN 0.301 nan 8.360 nan 0.000 0.452 138 G N 0.609 109.467 108.800 0.097 0.000 2.469 138 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 138 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 138 G C 1.647 176.560 174.900 0.021 0.000 1.150 138 G CA 1.105 46.254 45.100 0.081 0.000 0.763 138 G HN 0.253 nan 8.290 nan 0.000 0.561 139 V N 1.395 121.417 119.914 0.181 0.000 2.427 139 V HA -0.041 4.079 4.120 -0.000 0.000 0.248 139 V C 3.115 179.239 176.094 0.050 0.000 1.051 139 V CA 1.930 64.322 62.300 0.153 0.000 1.048 139 V CB -0.899 31.029 31.823 0.176 0.000 0.666 139 V HN 0.455 nan 8.190 nan 0.000 0.456 140 G N -0.446 108.378 108.800 0.040 0.000 2.422 140 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 140 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 140 G C 1.684 176.580 174.900 -0.006 0.000 1.146 140 G CA 0.676 45.787 45.100 0.018 0.000 0.769 140 G HN 0.460 nan 8.290 nan 0.000 0.547 141 K N -0.231 120.152 120.400 -0.028 0.000 2.062 141 K HA 0.041 4.361 4.320 -0.000 0.000 0.205 141 K C 2.407 178.962 176.600 -0.075 0.000 1.051 141 K CA 0.610 56.866 56.287 -0.052 0.000 0.941 141 K CB -0.148 32.312 32.500 -0.067 0.000 0.719 141 K HN 0.161 nan 8.250 nan 0.000 0.440 142 I N 1.561 122.059 120.570 -0.119 0.000 2.208 142 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 142 I C 2.152 178.241 176.117 -0.046 0.000 1.097 142 I CA 1.490 62.721 61.300 -0.116 0.000 1.363 142 I CB -0.998 36.894 38.000 -0.180 0.000 1.051 142 I HN 0.169 nan 8.210 nan 0.000 0.413 143 R N 0.632 121.119 120.500 -0.021 0.000 2.075 143 R HA -0.042 4.298 4.340 -0.000 0.000 0.232 143 R C 2.389 178.687 176.300 -0.003 0.000 1.126 143 R CA 1.340 57.441 56.100 0.000 0.000 0.963 143 R CB -0.429 29.880 30.300 0.015 0.000 0.858 143 R HN 0.341 nan 8.270 nan 0.000 0.435 144 A N 1.739 124.554 122.820 -0.009 0.000 1.892 144 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 144 A C 2.440 180.017 177.584 -0.011 0.000 1.188 144 A CA 1.971 54.003 52.037 -0.009 0.000 0.631 144 A CB -0.799 18.194 19.000 -0.013 0.000 0.822 144 A HN 0.404 nan 8.150 nan 0.000 0.447 145 A N -0.511 122.297 122.820 -0.019 0.000 1.908 145 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 145 A C 2.191 179.770 177.584 -0.008 0.000 1.181 145 A CA 1.640 53.667 52.037 -0.017 0.000 0.627 145 A CB -0.627 18.355 19.000 -0.030 0.000 0.818 145 A HN 0.491 nan 8.150 nan 0.000 0.445 146 L N -1.047 120.173 121.223 -0.006 0.000 2.093 146 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 146 L C 2.603 179.478 176.870 0.007 0.000 1.085 146 L CA 1.537 56.379 54.840 0.004 0.000 0.755 146 L CB -0.399 41.665 42.059 0.008 0.000 0.904 146 L HN 0.484 nan 8.230 nan 0.000 0.435 147 E N 0.853 121.056 120.200 0.005 0.000 2.077 147 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 147 E C 2.093 178.696 176.600 0.004 0.000 0.989 147 E CA 1.540 57.944 56.400 0.006 0.000 0.800 147 E CB -0.095 29.608 29.700 0.005 0.000 0.746 147 E HN 0.352 nan 8.360 nan 0.000 0.452 148 A N 0.711 123.532 122.820 0.002 0.000 2.119 148 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 148 A C 1.461 179.046 177.584 0.002 0.000 1.153 148 A CA 0.525 52.562 52.037 0.000 0.000 0.692 148 A CB -0.579 18.420 19.000 -0.002 0.000 0.799 148 A HN 0.208 nan 8.150 nan 0.000 0.458 149 R N 0.154 120.657 120.500 0.005 0.000 2.522 149 R HA 0.233 4.573 4.340 -0.000 0.000 0.284 149 R C 0.401 176.708 176.300 0.013 0.000 1.032 149 R CA 0.182 56.288 56.100 0.010 0.000 1.049 149 R CB 0.565 30.873 30.300 0.014 0.000 0.956 149 R HN 0.046 nan 8.270 nan 0.000 0.422 150 V N 2.270 122.193 119.914 0.014 0.000 2.391 150 V HA -0.048 4.072 4.120 -0.000 0.000 0.237 150 V C 0.598 176.706 176.094 0.023 0.000 1.046 150 V CA 0.911 63.219 62.300 0.014 0.000 1.053 150 V CB -0.381 31.447 31.823 0.009 0.000 0.704 150 V HN 0.795 nan 8.190 nan 0.000 0.475 151 D N 2.141 122.564 120.400 0.038 0.000 2.338 151 D HA 0.094 4.734 4.640 -0.000 0.000 0.255 151 D C -1.516 174.833 176.300 0.082 0.000 1.237 151 D CA -2.172 51.871 54.000 0.072 0.000 0.883 151 D CB 1.642 42.513 40.800 0.119 0.000 1.087 151 D HN 0.156 nan 8.370 nan 0.000 0.485 152 P HA -0.073 nan 4.420 nan 0.000 0.230 152 P C 0.818 178.170 177.300 0.087 0.000 1.158 152 P CA 0.459 63.603 63.100 0.074 0.000 0.769 152 P CB 0.229 31.969 31.700 0.066 0.000 0.807 153 A N -0.239 122.655 122.820 0.124 0.000 2.066 153 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 153 A C 1.179 178.797 177.584 0.055 0.000 1.157 153 A CA 0.036 52.120 52.037 0.078 0.000 0.670 153 A CB -1.194 17.812 19.000 0.010 0.000 0.804 153 A HN 0.229 nan 8.150 nan 0.000 0.453 154 L N 1.526 122.782 121.223 0.055 0.000 2.559 154 L HA 0.147 4.487 4.340 -0.000 0.000 0.274 154 L C -0.196 176.693 176.870 0.032 0.000 1.205 154 L CA 0.873 55.726 54.840 0.021 0.000 0.907 154 L CB 0.231 42.296 42.059 0.011 0.000 1.153 154 L HN 0.132 nan 8.230 nan 0.000 0.490 155 T N 7.012 121.584 114.554 0.029 0.000 2.728 155 T HA 0.445 4.795 4.350 -0.000 0.000 0.296 155 T C 0.094 174.814 174.700 0.033 0.000 0.940 155 T CA -0.300 61.845 62.100 0.075 0.000 1.013 155 T CB 0.296 69.294 68.868 0.216 0.000 0.912 155 T HN 0.322 nan 8.240 nan 0.000 0.484 156 I N 4.946 125.536 120.570 0.033 0.000 2.331 156 I HA 0.403 4.573 4.170 -0.000 0.000 0.292 156 I C 0.056 176.185 176.117 0.020 0.000 0.998 156 I CA -0.512 60.795 61.300 0.013 0.000 1.267 156 I CB 1.001 39.001 38.000 0.001 0.000 1.386 156 I HN 0.550 nan 8.210 nan 0.000 0.476 157 I N 5.239 125.817 120.570 0.013 0.000 2.389 157 I HA 0.413 4.583 4.170 -0.000 0.000 0.288 157 I C 0.396 176.503 176.117 -0.016 0.000 0.999 157 I CA -0.675 60.636 61.300 0.020 0.000 1.129 157 I CB 1.964 39.992 38.000 0.048 0.000 1.288 157 I HN 0.604 nan 8.210 nan 0.000 0.444 158 A N 7.016 129.820 122.820 -0.028 0.000 2.354 158 A HA 0.509 4.829 4.320 -0.000 0.000 0.281 158 A C -0.017 177.572 177.584 0.008 0.000 1.174 158 A CA -0.255 51.725 52.037 -0.094 0.000 0.828 158 A CB 0.322 19.222 19.000 -0.166 0.000 1.099 158 A HN 0.833 nan 8.150 nan 0.000 0.516 159 R N 1.853 122.347 120.500 -0.010 0.000 2.589 159 R HA 0.666 5.006 4.340 -0.000 0.000 0.293 159 R C -0.603 175.749 176.300 0.088 0.000 0.963 159 R CA -0.107 56.015 56.100 0.038 0.000 0.905 159 R CB 1.576 31.884 30.300 0.013 0.000 1.144 159 R HN 0.683 nan 8.270 nan 0.000 0.459 160 T N 1.148 115.762 114.554 0.101 0.000 2.841 160 T HA 0.287 4.637 4.350 -0.000 0.000 0.296 160 T C -1.519 173.216 174.700 0.059 0.000 1.166 160 T CA -0.785 61.382 62.100 0.112 0.000 1.007 160 T CB 1.333 70.303 68.868 0.170 0.000 1.253 160 T HN 0.607 nan 8.240 nan 0.000 0.511 161 N N 1.534 120.267 118.700 0.056 0.000 2.609 161 N HA 0.455 5.195 4.740 -0.000 0.000 0.234 161 N C 0.749 176.287 175.510 0.046 0.000 1.001 161 N CA -0.238 52.840 53.050 0.047 0.000 0.926 161 N CB 1.148 39.666 38.487 0.051 0.000 1.130 161 N HN 0.689 nan 8.380 nan 0.000 0.510 162 A N 2.551 125.391 122.820 0.033 0.000 2.178 162 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 162 A C 1.642 179.304 177.584 0.130 0.000 1.157 162 A CA 1.118 53.186 52.037 0.053 0.000 0.689 162 A CB -0.167 18.797 19.000 -0.060 0.000 0.787 162 A HN 0.784 nan 8.150 nan 0.000 0.465 163 E N -0.767 119.491 120.200 0.097 0.000 2.389 163 E HA 0.098 4.448 4.350 -0.000 0.000 0.199 163 E C 1.966 178.602 176.600 0.060 0.000 0.978 163 E CA 0.723 57.178 56.400 0.091 0.000 0.912 163 E CB -0.192 29.560 29.700 0.086 0.000 0.907 163 E HN 0.417 nan 8.360 nan 0.000 0.494 164 L N 1.666 122.920 121.223 0.052 0.000 2.056 164 L HA 0.172 4.512 4.340 -0.000 0.000 0.207 164 L C 1.858 178.748 176.870 0.033 0.000 1.078 164 L CA 1.749 56.611 54.840 0.037 0.000 0.749 164 L CB -1.182 nan 42.059 nan 0.000 0.901 164 L HN 0.272 nan 8.230 nan 0.000 0.433 165 I N -2.483 118.112 120.570 0.041 0.000 3.237 165 I HA 0.696 4.866 4.170 -0.000 0.000 0.308 165 I C -0.619 175.524 176.117 0.045 0.000 1.093 165 I CA -1.190 60.131 61.300 0.035 0.000 1.001 165 I CB 1.252 39.271 38.000 0.031 0.000 1.245 165 I HN 0.343 nan 8.210 nan 0.000 0.485 166 D N 0.862 121.282 120.400 0.034 0.000 2.294 166 D HA 0.143 4.783 4.640 -0.000 0.000 0.250 166 D C 0.716 177.051 176.300 0.058 0.000 1.058 166 D CA -0.691 53.331 54.000 0.036 0.000 0.950 166 D CB 1.905 42.715 40.800 0.016 0.000 1.158 166 D HN 0.386 nan 8.370 nan 0.000 0.453 167 V N 1.090 121.050 119.914 0.078 0.000 2.568 167 V HA -0.267 3.853 4.120 -0.000 0.000 0.253 167 V C 0.970 177.106 176.094 0.071 0.000 1.072 167 V CA 2.204 64.577 62.300 0.122 0.000 1.084 167 V CB -0.600 31.319 31.823 0.160 0.000 0.676 167 V HN 0.549 nan 8.190 nan 0.000 0.469 168 D N -0.094 120.333 120.400 0.045 0.000 2.224 168 D HA 0.031 4.671 4.640 -0.000 0.000 0.205 168 D C 2.145 178.452 176.300 0.013 0.000 0.965 168 D CA 1.183 55.201 54.000 0.031 0.000 0.852 168 D CB -0.190 40.623 40.800 0.022 0.000 0.947 168 D HN 0.552 nan 8.370 nan 0.000 0.494 169 A N 0.205 123.031 122.820 0.011 0.000 1.872 169 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 169 A C 2.295 179.865 177.584 -0.023 0.000 1.187 169 A CA 0.779 52.812 52.037 -0.006 0.000 0.614 169 A CB -0.699 18.303 19.000 0.003 0.000 0.826 169 A HN 0.113 nan 8.150 nan 0.000 0.442 170 V N 0.374 120.286 119.914 -0.002 0.000 2.287 170 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 170 V C 2.411 178.479 176.094 -0.044 0.000 1.053 170 V CA 2.215 64.505 62.300 -0.017 0.000 1.027 170 V CB -0.860 30.971 31.823 0.013 0.000 0.646 170 V HN 0.558 nan 8.190 nan 0.000 0.447 171 I N -0.308 120.256 120.570 -0.011 0.000 2.163 171 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 171 I C 2.712 178.802 176.117 -0.045 0.000 1.085 171 I CA 2.008 63.309 61.300 0.001 0.000 1.347 171 I CB -0.440 37.593 38.000 0.055 0.000 1.044 171 I HN 0.395 nan 8.210 nan 0.000 0.408 172 Q N 1.086 120.851 119.800 -0.059 0.000 2.014 172 Q HA -0.279 4.061 4.340 -0.000 0.000 0.207 172 Q C 2.430 178.318 176.000 -0.187 0.000 0.993 172 Q CA 1.938 57.687 55.803 -0.090 0.000 0.850 172 Q CB -0.050 28.648 28.738 -0.067 0.000 0.916 172 Q HN 0.419 nan 8.270 nan 0.000 0.417 173 R N -0.240 120.102 120.500 -0.263 0.000 2.082 173 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 173 R C 2.688 178.471 176.300 -0.862 0.000 1.136 173 R CA 2.221 57.958 56.100 -0.605 0.000 0.935 173 R CB -0.838 29.185 30.300 -0.463 0.000 0.842 173 R HN 0.564 nan 8.270 nan 0.000 0.430 174 T N 0.062 114.362 114.554 -0.422 0.000 2.699 174 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 174 T C 2.014 176.642 174.700 -0.120 0.000 1.036 174 T CA 1.246 63.226 62.100 -0.200 0.000 1.147 174 T CB -0.469 68.366 68.868 -0.054 0.000 0.862 174 T HN 0.123 nan 8.240 nan 0.000 0.446 175 L N 1.027 122.189 121.223 -0.101 0.000 2.046 175 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 175 L C 3.412 180.261 176.870 -0.035 0.000 1.077 175 L CA 1.342 56.164 54.840 -0.031 0.000 0.747 175 L CB -0.954 41.095 42.059 -0.015 0.000 0.896 175 L HN 0.424 nan 8.230 nan 0.000 0.432 176 A N -0.426 122.324 122.820 -0.117 0.000 1.908 176 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 176 A C 2.077 179.716 177.584 0.090 0.000 1.181 176 A CA 1.542 53.543 52.037 -0.060 0.000 0.627 176 A CB -0.941 17.978 19.000 -0.135 0.000 0.818 176 A HN 0.461 nan 8.150 nan 0.000 0.445 177 Y N -0.916 119.393 120.300 0.015 0.000 2.263 177 Y HA -0.211 4.339 4.550 -0.000 0.000 0.292 177 Y C 2.810 178.713 175.900 0.005 0.000 1.130 177 Y CA 0.986 59.092 58.100 0.010 0.000 1.179 177 Y CB -0.188 38.276 38.460 0.006 0.000 0.998 177 Y HN 0.462 nan 8.280 nan 0.000 0.532 178 Q N 1.000 120.892 119.800 0.153 0.000 2.050 178 Q HA -0.270 4.070 4.340 -0.000 0.000 0.202 178 Q C 2.079 178.127 176.000 0.079 0.000 0.980 178 Q CA 1.907 57.752 55.803 0.070 0.000 0.840 178 Q CB -0.047 28.709 28.738 0.029 0.000 0.898 178 Q HN 0.286 nan 8.270 nan 0.000 0.424 179 E N 0.311 120.564 120.200 0.088 0.000 2.110 179 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 179 E C 1.607 178.255 176.600 0.081 0.000 0.988 179 E CA 1.510 57.959 56.400 0.082 0.000 0.804 179 E CB -0.403 29.335 29.700 0.063 0.000 0.745 179 E HN 0.459 nan 8.360 nan 0.000 0.458 180 A N -0.766 122.115 122.820 0.101 0.000 2.070 180 A HA 0.131 4.451 4.320 -0.000 0.000 0.220 180 A C 1.902 179.524 177.584 0.063 0.000 1.159 180 A CA 1.637 53.727 52.037 0.089 0.000 0.656 180 A CB -0.584 18.488 19.000 0.119 0.000 0.800 180 A HN 0.596 nan 8.150 nan 0.000 0.453 181 G N -2.980 105.857 108.800 0.062 0.000 2.205 181 G HA2 0.232 4.192 3.960 -0.000 0.000 0.180 181 G HA3 0.232 4.192 3.960 -0.000 0.000 0.180 181 G C 0.390 175.310 174.900 0.034 0.000 1.004 181 G CA 0.136 45.263 45.100 0.045 0.000 0.670 181 G HN 1.534 nan 8.290 nan 0.000 0.496 182 A N 0.446 123.289 122.820 0.038 0.000 2.561 182 A HA 0.424 4.743 4.320 -0.000 0.000 0.234 182 A C 1.201 178.795 177.584 0.016 0.000 1.055 182 A CA 1.148 53.201 52.037 0.026 0.000 0.756 182 A CB 0.239 19.265 19.000 0.045 0.000 0.986 182 A HN 0.235 nan 8.150 nan 0.000 0.505 183 D N 0.878 121.291 120.400 0.022 0.000 2.323 183 D HA 0.204 4.843 4.640 -0.000 0.000 0.209 183 D C 0.859 177.169 176.300 0.017 0.000 0.973 183 D CA 1.656 55.671 54.000 0.025 0.000 0.874 183 D CB 0.399 41.230 40.800 0.052 0.000 0.930 183 D HN 0.775 nan 8.370 nan 0.000 0.521 184 G N -0.091 108.723 108.800 0.024 0.000 2.576 184 G HA2 0.454 4.414 3.960 -0.000 0.000 0.290 184 G HA3 0.454 4.414 3.960 -0.000 0.000 0.290 184 G C -1.715 173.205 174.900 0.034 0.000 1.442 184 G CA -0.551 44.563 45.100 0.024 0.000 0.792 184 G HN -0.106 nan 8.290 nan 0.000 0.491 185 I N 0.179 120.766 120.570 0.030 0.000 2.509 185 I HA 0.508 4.678 4.170 -0.000 0.000 0.293 185 I C -0.317 175.817 176.117 0.029 0.000 1.020 185 I CA -1.099 60.228 61.300 0.045 0.000 1.088 185 I CB 1.247 39.272 38.000 0.041 0.000 1.267 185 I HN 0.618 nan 8.210 nan 0.000 0.430 186 C N 7.703 127.023 119.300 0.033 0.000 2.417 186 C HA 0.776 5.236 4.460 -0.000 0.000 0.324 186 C C -0.581 174.410 174.990 0.001 0.000 1.240 186 C CA -0.441 58.584 59.018 0.012 0.000 1.632 186 C CB 0.327 28.077 27.740 0.016 0.000 2.241 186 C HN 0.691 nan 8.230 nan 0.000 0.499 187 L N 6.300 127.504 121.223 -0.032 0.000 2.376 187 L HA 0.625 4.965 4.340 -0.000 0.000 0.275 187 L C -0.602 176.226 176.870 -0.069 0.000 0.987 187 L CA -0.443 54.367 54.840 -0.049 0.000 0.828 187 L CB 1.946 43.955 42.059 -0.082 0.000 1.249 187 L HN 0.469 nan 8.230 nan 0.000 0.409 188 V N 1.673 121.562 119.914 -0.041 0.000 2.435 188 V HA 0.709 4.829 4.120 -0.000 0.000 0.290 188 V C 0.854 176.946 176.094 -0.002 0.000 1.030 188 V CA 0.188 62.467 62.300 -0.035 0.000 0.881 188 V CB 1.139 32.971 31.823 0.016 0.000 0.983 188 V HN 1.010 nan 8.190 nan 0.000 0.445 189 G N 3.362 112.168 108.800 0.010 0.000 2.176 189 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.232 189 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.232 189 G C 0.111 175.041 174.900 0.051 0.000 0.986 189 G CA -0.134 44.999 45.100 0.055 0.000 0.643 189 G HN 0.779 nan 8.290 nan 0.000 0.522 190 V N 1.228 121.109 119.914 -0.055 0.000 2.617 190 V HA 0.106 4.226 4.120 -0.000 0.000 0.304 190 V C 1.868 177.994 176.094 0.053 0.000 1.040 190 V CA 1.228 63.448 62.300 -0.132 0.000 1.149 190 V CB 0.995 32.670 31.823 -0.246 0.000 0.914 190 V HN 0.483 nan 8.190 nan 0.000 0.487 191 R N 1.965 122.649 120.500 0.306 0.000 2.075 191 R HA 0.128 4.468 4.340 -0.000 0.000 0.220 191 R C -0.027 176.313 176.300 0.066 0.000 1.118 191 R CA 1.259 57.464 56.100 0.174 0.000 0.986 191 R CB 0.217 30.603 30.300 0.143 0.000 0.884 191 R HN 1.027 nan 8.270 nan 0.000 0.439 192 D N -3.427 117.010 120.400 0.061 0.000 2.851 192 D HA 0.056 4.696 4.640 -0.000 0.000 0.339 192 D C 0.030 176.293 176.300 -0.062 0.000 1.347 192 D CA -0.733 53.260 54.000 -0.011 0.000 0.888 192 D CB -0.323 40.526 40.800 0.082 0.000 1.431 192 D HN -0.249 nan 8.370 nan 0.000 0.509 193 F N 0.194 120.174 119.950 0.049 0.000 2.293 193 F HA 0.162 4.689 4.527 -0.000 0.000 0.300 193 F C 2.557 178.381 175.800 0.041 0.000 1.086 193 F CA 1.349 59.369 58.000 0.033 0.000 1.375 193 F CB -0.390 38.621 39.000 0.019 0.000 1.045 193 F HN 0.524 nan 8.300 nan 0.000 0.516 194 A N -0.955 121.991 122.820 0.210 0.000 1.873 194 A HA -0.242 4.078 4.320 -0.000 0.000 0.215 194 A C 2.125 179.801 177.584 0.154 0.000 1.186 194 A CA 1.840 53.963 52.037 0.143 0.000 0.616 194 A CB -1.281 17.779 19.000 0.099 0.000 0.823 194 A HN 0.514 nan 8.150 nan 0.000 0.442 195 H N -1.309 117.773 119.070 0.020 0.000 2.319 195 H HA -0.150 4.406 4.556 -0.000 0.000 0.299 195 H C 2.070 177.389 175.328 -0.015 0.000 1.092 195 H CA 1.440 57.485 56.048 -0.004 0.000 1.302 195 H CB -0.000 29.750 29.762 -0.019 0.000 1.373 195 H HN 0.366 nan 8.280 nan 0.000 0.497 196 L N 1.499 122.719 121.223 -0.005 0.000 2.017 196 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 196 L C 2.123 178.985 176.870 -0.012 0.000 1.073 196 L CA 1.789 56.580 54.840 -0.083 0.000 0.745 196 L CB -0.641 41.341 42.059 -0.128 0.000 0.894 196 L HN 0.284 nan 8.230 nan 0.000 0.432 197 E N -0.765 119.466 120.200 0.052 0.000 2.130 197 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 197 E C 2.125 178.724 176.600 -0.002 0.000 0.998 197 E CA 1.407 57.831 56.400 0.041 0.000 0.806 197 E CB -0.277 29.464 29.700 0.068 0.000 0.738 197 E HN 0.659 nan 8.360 nan 0.000 0.459 198 A N 0.304 123.138 122.820 0.023 0.000 1.930 198 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 198 A C 2.075 179.659 177.584 -0.000 0.000 1.176 198 A CA 0.791 52.838 52.037 0.017 0.000 0.632 198 A CB -0.292 18.753 19.000 0.075 0.000 0.819 198 A HN 0.143 nan 8.150 nan 0.000 0.445 199 I N -0.364 120.199 120.570 -0.011 0.000 2.286 199 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 199 I C 2.799 178.896 176.117 -0.033 0.000 1.104 199 I CA 0.988 62.271 61.300 -0.028 0.000 1.397 199 I CB -0.227 37.720 38.000 -0.088 0.000 1.072 199 I HN 0.296 nan 8.210 nan 0.000 0.417 200 A N 0.160 122.953 122.820 -0.045 0.000 2.066 200 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 200 A C 2.229 179.773 177.584 -0.067 0.000 1.157 200 A CA 1.290 53.304 52.037 -0.039 0.000 0.670 200 A CB -0.565 18.420 19.000 -0.024 0.000 0.804 200 A HN 0.479 nan 8.150 nan 0.000 0.453 201 E N -0.385 119.725 120.200 -0.150 0.000 2.049 201 E HA -0.247 4.103 4.350 -0.000 0.000 0.198 201 E C 1.029 177.416 176.600 -0.355 0.000 1.007 201 E CA 1.543 57.749 56.400 -0.322 0.000 0.809 201 E CB -0.156 29.210 29.700 -0.556 0.000 0.749 201 E HN 0.763 nan 8.360 nan 0.000 0.450 202 H N -0.961 118.132 119.070 0.038 0.000 2.520 202 H HA 0.241 4.797 4.556 -0.000 0.000 0.284 202 H C -0.273 175.110 175.328 0.092 0.000 1.037 202 H CA 0.071 56.150 56.048 0.053 0.000 1.168 202 H CB 0.053 29.836 29.762 0.035 0.000 1.497 202 H HN 0.107 nan 8.280 nan 0.000 0.547 203 L N 2.039 123.341 121.223 0.132 0.000 2.307 203 L HA 0.215 4.555 4.340 -0.000 0.000 0.284 203 L C 1.127 178.074 176.870 0.128 0.000 1.023 203 L CA -0.568 54.338 54.840 0.110 0.000 0.810 203 L CB 1.228 43.304 42.059 0.027 0.000 1.231 203 L HN 0.254 nan 8.230 nan 0.000 0.423 204 H N 3.318 122.407 119.070 0.032 0.000 2.649 204 H HA 0.340 4.896 4.556 -0.000 0.000 0.258 204 H C -0.304 175.038 175.328 0.023 0.000 1.165 204 H CA -0.467 55.595 56.048 0.024 0.000 1.006 204 H CB -0.078 29.701 29.762 0.027 0.000 1.743 204 H HN 0.513 nan 8.280 nan 0.000 0.609 205 I N -1.075 119.329 120.570 -0.277 0.000 2.607 205 I HA 0.606 4.776 4.170 -0.000 0.000 0.305 205 I C -2.768 173.306 176.117 -0.073 0.000 0.995 205 I CA -2.840 58.351 61.300 -0.182 0.000 1.148 205 I CB 1.677 39.554 38.000 -0.205 0.000 1.323 205 I HN -0.280 nan 8.210 nan 0.000 0.461 206 P HA 0.258 nan 4.420 nan 0.000 0.268 206 P C -0.984 176.303 177.300 -0.022 0.000 1.208 206 P CA 0.064 63.145 63.100 -0.031 0.000 0.777 206 P CB 0.527 32.203 31.700 -0.040 0.000 0.875 207 L N 1.730 122.940 121.223 -0.022 0.000 2.333 207 L HA 0.688 5.028 4.340 -0.000 0.000 0.269 207 L C 0.103 176.961 176.870 -0.019 0.000 1.010 207 L CA -0.855 53.974 54.840 -0.019 0.000 0.818 207 L CB 1.714 43.755 42.059 -0.031 0.000 1.306 207 L HN 0.341 nan 8.230 nan 0.000 0.430 208 M N 2.449 122.041 119.600 -0.013 0.000 2.393 208 M HA 0.562 5.042 4.480 -0.000 0.000 0.299 208 M C -2.148 174.126 176.300 -0.044 0.000 1.103 208 M CA -0.687 54.607 55.300 -0.011 0.000 0.910 208 M CB 2.085 34.705 32.600 0.033 0.000 1.659 208 M HN 0.361 nan 8.290 nan 0.000 0.445 209 L N 5.131 126.312 121.223 -0.071 0.000 2.356 209 L HA 0.543 4.883 4.340 -0.000 0.000 0.277 209 L C -0.920 175.870 176.870 -0.133 0.000 0.996 209 L CA -0.476 54.301 54.840 -0.105 0.000 0.822 209 L CB 2.127 44.113 42.059 -0.121 0.000 1.256 209 L HN 0.518 nan 8.230 nan 0.000 0.413 210 V N 3.118 122.924 119.914 -0.182 0.000 2.320 210 V HA 0.262 4.382 4.120 -0.000 0.000 0.265 210 V C 1.076 176.915 176.094 -0.424 0.000 1.048 210 V CA 0.156 62.261 62.300 -0.325 0.000 0.865 210 V CB 0.792 32.400 31.823 -0.358 0.000 1.043 210 V HN 0.981 nan 8.190 nan 0.000 0.474 211 T N 0.466 114.815 114.554 -0.343 0.000 3.015 211 T HA 0.040 4.390 4.350 -0.000 0.000 0.250 211 T C 0.658 175.310 174.700 -0.080 0.000 1.057 211 T CA 0.019 62.008 62.100 -0.186 0.000 1.066 211 T CB -0.215 68.606 68.868 -0.078 0.000 0.959 211 T HN 0.452 nan 8.240 nan 0.000 0.488 212 Y N 1.916 122.233 120.300 0.029 0.000 3.168 212 Y HA -0.043 4.507 4.550 -0.000 0.000 0.207 212 Y C 1.430 177.355 175.900 0.042 0.000 1.280 212 Y CA 0.300 58.425 58.100 0.040 0.000 1.235 212 Y CB -2.484 36.003 38.460 0.044 0.000 1.370 212 Y HN 0.683 nan 8.280 nan 0.000 0.537 213 G N -0.009 108.881 108.800 0.149 0.000 2.258 213 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.274 213 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.274 213 G C 0.248 175.202 174.900 0.089 0.000 1.021 213 G CA 0.192 45.358 45.100 0.110 0.000 0.798 213 G HN 0.718 nan 8.290 nan 0.000 0.507 214 N N 0.822 119.569 118.700 0.077 0.000 2.417 214 N HA 0.101 4.841 4.740 -0.000 0.000 0.272 214 N C -0.117 175.422 175.510 0.049 0.000 1.304 214 N CA -0.900 52.184 53.050 0.056 0.000 0.906 214 N CB 1.076 39.578 38.487 0.025 0.000 1.135 214 N HN 0.192 nan 8.380 nan 0.000 0.483 215 P HA -0.100 nan 4.420 nan 0.000 0.226 215 P C 0.403 177.749 177.300 0.077 0.000 1.153 215 P CA 1.030 64.167 63.100 0.062 0.000 0.777 215 P CB 0.470 32.203 31.700 0.055 0.000 0.794 216 Q N -0.666 119.172 119.800 0.063 0.000 2.444 216 Q HA 0.148 4.488 4.340 -0.000 0.000 0.206 216 Q C 1.250 177.289 176.000 0.064 0.000 0.948 216 Q CA 0.455 56.310 55.803 0.086 0.000 0.946 216 Q CB 0.002 28.776 28.738 0.060 0.000 1.027 216 Q HN 0.402 nan 8.270 nan 0.000 0.513 217 L N 0.713 121.926 121.223 -0.017 0.000 3.168 217 L HA 0.298 4.638 4.340 -0.000 0.000 0.277 217 L C 0.503 177.417 176.870 0.074 0.000 1.308 217 L CA -0.015 54.689 54.840 -0.227 0.000 0.976 217 L CB 0.534 42.395 42.059 -0.329 0.000 1.383 217 L HN -0.146 nan 8.230 nan 0.000 0.572 218 R N 0.235 120.906 120.500 0.286 0.000 2.935 218 R HA 0.188 4.528 4.340 -0.000 0.000 0.354 218 R C -0.592 175.843 176.300 0.226 0.000 1.206 218 R CA -0.206 56.025 56.100 0.218 0.000 1.082 218 R CB 0.294 30.676 30.300 0.137 0.000 1.431 218 R HN 0.066 nan 8.270 nan 0.000 0.582 219 D N 0.257 120.855 120.400 0.329 0.000 2.469 219 D HA 0.096 4.736 4.640 -0.000 0.000 0.251 219 D C 0.110 176.515 176.300 0.176 0.000 1.173 219 D CA -0.387 53.707 54.000 0.157 0.000 0.882 219 D CB 1.375 42.155 40.800 -0.033 0.000 1.129 219 D HN -0.067 nan 8.370 nan 0.000 0.549 220 D N 2.302 122.774 120.400 0.120 0.000 2.178 220 D HA -0.104 4.536 4.640 -0.000 0.000 0.201 220 D C 1.827 178.146 176.300 0.032 0.000 0.980 220 D CA 0.997 55.051 54.000 0.091 0.000 0.842 220 D CB 0.169 41.024 40.800 0.092 0.000 0.948 220 D HN 0.524 nan 8.370 nan 0.000 0.472 221 A N 0.349 123.176 122.820 0.011 0.000 1.930 221 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 221 A C 2.202 179.779 177.584 -0.013 0.000 1.175 221 A CA 1.281 53.307 52.037 -0.018 0.000 0.627 221 A CB -0.321 18.660 19.000 -0.032 0.000 0.815 221 A HN 0.086 nan 8.150 nan 0.000 0.443 222 R N -0.741 119.756 120.500 -0.005 0.000 2.100 222 R HA 0.153 4.493 4.340 -0.000 0.000 0.220 222 R C 1.963 178.349 176.300 0.144 0.000 1.091 222 R CA 0.709 56.794 56.100 -0.025 0.000 0.986 222 R CB -0.274 29.862 30.300 -0.274 0.000 0.888 222 R HN 0.515 nan 8.270 nan 0.000 0.444 223 L N -0.082 121.279 121.223 0.230 0.000 2.046 223 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 223 L C 2.557 179.463 176.870 0.061 0.000 1.077 223 L CA 1.428 56.377 54.840 0.182 0.000 0.747 223 L CB -0.476 41.651 42.059 0.112 0.000 0.896 223 L HN 0.281 nan 8.230 nan 0.000 0.432 224 A N -0.096 122.735 122.820 0.018 0.000 1.930 224 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 224 A C 2.355 179.933 177.584 -0.010 0.000 1.175 224 A CA 1.120 53.144 52.037 -0.023 0.000 0.627 224 A CB -0.405 18.559 19.000 -0.061 0.000 0.815 224 A HN 0.304 nan 8.150 nan 0.000 0.443 225 R N -0.596 119.904 120.500 0.001 0.000 2.152 225 R HA 0.026 4.366 4.340 -0.000 0.000 0.232 225 R C 1.398 177.707 176.300 0.014 0.000 1.117 225 R CA 1.018 57.118 56.100 0.001 0.000 0.981 225 R CB -0.385 29.910 30.300 -0.008 0.000 0.870 225 R HN 0.476 nan 8.270 nan 0.000 0.451 226 L N -0.498 120.747 121.223 0.036 0.000 2.599 226 L HA 0.111 4.451 4.340 -0.000 0.000 0.230 226 L C 1.187 178.066 176.870 0.015 0.000 1.141 226 L CA 0.509 55.372 54.840 0.038 0.000 0.877 226 L CB 0.203 42.310 42.059 0.080 0.000 1.009 226 L HN 0.469 nan 8.230 nan 0.000 0.447 227 G N 0.135 108.939 108.800 0.006 0.000 2.176 227 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.232 227 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.232 227 G C 0.367 175.257 174.900 -0.018 0.000 0.986 227 G CA 0.123 45.220 45.100 -0.004 0.000 0.643 227 G HN 0.231 nan 8.290 nan 0.000 0.522 228 V N -0.371 119.530 119.914 -0.021 0.000 2.572 228 V HA 0.731 4.851 4.120 -0.000 0.000 0.291 228 V C 1.197 177.260 176.094 -0.051 0.000 1.039 228 V CA 0.159 62.436 62.300 -0.039 0.000 1.055 228 V CB 1.342 33.134 31.823 -0.052 0.000 0.969 228 V HN 0.196 nan 8.190 nan 0.000 0.482 229 R N 3.502 123.974 120.500 -0.048 0.000 2.369 229 R HA 0.422 4.762 4.340 -0.000 0.000 0.210 229 R C -0.511 175.788 176.300 -0.001 0.000 0.881 229 R CA 0.396 56.475 56.100 -0.035 0.000 1.031 229 R CB 1.058 31.331 30.300 -0.046 0.000 1.184 229 R HN 0.637 nan 8.270 nan 0.000 0.581 230 V N 1.605 121.504 119.914 -0.026 0.000 2.569 230 V HA 0.376 4.496 4.120 -0.000 0.000 0.301 230 V C -0.668 175.383 176.094 -0.071 0.000 1.044 230 V CA -0.879 61.422 62.300 0.002 0.000 0.874 230 V CB 2.744 34.619 31.823 0.086 0.000 1.002 230 V HN -0.267 nan 8.190 nan 0.000 0.424 231 V N 5.164 124.984 119.914 -0.157 0.000 2.448 231 V HA 0.469 4.589 4.120 -0.000 0.000 0.295 231 V C -0.158 175.903 176.094 -0.055 0.000 1.025 231 V CA -0.757 61.436 62.300 -0.178 0.000 0.859 231 V CB 2.031 33.629 31.823 -0.375 0.000 0.988 231 V HN 0.581 nan 8.190 nan 0.000 0.431 232 V N 5.514 125.400 119.914 -0.047 0.000 2.334 232 V HA 0.193 4.313 4.120 -0.000 0.000 0.267 232 V C 1.005 177.068 176.094 -0.051 0.000 1.040 232 V CA -0.379 61.892 62.300 -0.047 0.000 0.866 232 V CB 0.730 32.498 31.823 -0.091 0.000 1.019 232 V HN 0.963 nan 8.190 nan 0.000 0.468 233 N N 3.834 122.547 118.700 0.021 0.000 2.025 233 N HA 0.096 4.836 4.740 -0.000 0.000 0.194 233 N C 1.005 176.515 175.510 0.000 0.000 1.044 233 N CA 1.516 54.595 53.050 0.047 0.000 0.851 233 N CB -0.122 38.416 38.487 0.085 0.000 1.036 233 N HN 0.901 nan 8.380 nan 0.000 0.422 234 G N -2.307 106.415 108.800 -0.130 0.000 2.302 234 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.264 234 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.264 234 G C -1.398 173.223 174.900 -0.465 0.000 1.335 234 G CA -0.545 44.459 45.100 -0.160 0.000 0.982 234 G HN 0.307 nan 8.290 nan 0.000 0.473 235 H N 0.235 119.287 119.070 -0.031 0.000 2.637 235 H HA 0.476 5.032 4.556 -0.000 0.000 0.245 235 H C 1.859 176.798 175.328 -0.648 0.000 1.190 235 H CA 0.594 56.471 56.048 -0.286 0.000 0.934 235 H CB 0.583 30.139 29.762 -0.342 0.000 1.950 235 H HN 0.755 nan 8.280 nan 0.000 0.614 236 A N 1.152 123.850 122.820 -0.203 0.000 1.958 236 A HA -0.209 4.111 4.320 -0.000 0.000 0.221 236 A C 2.527 180.074 177.584 -0.062 0.000 1.178 236 A CA 1.913 53.916 52.037 -0.056 0.000 0.642 236 A CB -0.417 18.646 19.000 0.104 0.000 0.816 236 A HN 0.444 nan 8.150 nan 0.000 0.453 237 A N -1.916 120.900 122.820 -0.007 0.000 1.972 237 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 237 A C 2.097 179.736 177.584 0.091 0.000 1.169 237 A CA 1.618 53.712 52.037 0.096 0.000 0.635 237 A CB -0.669 18.436 19.000 0.174 0.000 0.810 237 A HN 0.714 nan 8.150 nan 0.000 0.446 238 Y N -0.125 120.037 120.300 -0.231 0.000 2.133 238 Y HA -0.174 4.376 4.550 -0.000 0.000 0.287 238 Y C 1.901 177.665 175.900 -0.227 0.000 1.134 238 Y CA 1.837 59.633 58.100 -0.507 0.000 1.133 238 Y CB -0.490 37.429 38.460 -0.901 0.000 0.987 238 Y HN 0.299 nan 8.280 nan 0.000 0.502 239 F N 0.145 120.060 119.950 -0.058 0.000 2.192 239 F HA -0.185 4.342 4.527 -0.000 0.000 0.301 239 F C 2.574 178.306 175.800 -0.114 0.000 1.079 239 F CA 0.828 58.769 58.000 -0.099 0.000 1.303 239 F CB -1.737 37.268 39.000 0.009 0.000 1.024 239 F HN 0.158 nan 8.300 nan 0.000 0.494 240 A N 0.125 122.987 122.820 0.070 0.000 1.930 240 A HA 0.068 4.388 4.320 -0.000 0.000 0.217 240 A C 2.498 180.083 177.584 0.003 0.000 1.175 240 A CA 1.512 53.582 52.037 0.056 0.000 0.627 240 A CB -1.184 17.858 19.000 0.069 0.000 0.815 240 A HN 0.293 nan 8.150 nan 0.000 0.443 241 A N 0.383 123.159 122.820 -0.073 0.000 1.865 241 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 241 A C 1.985 179.498 177.584 -0.117 0.000 1.191 241 A CA 1.723 53.703 52.037 -0.096 0.000 0.623 241 A CB -0.564 18.338 19.000 -0.163 0.000 0.826 241 A HN 0.387 nan 8.150 nan 0.000 0.444 242 I N 0.214 120.652 120.570 -0.221 0.000 2.163 242 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 242 I C 2.390 178.529 176.117 0.036 0.000 1.085 242 I CA 2.182 63.413 61.300 -0.115 0.000 1.347 242 I CB -1.216 36.720 38.000 -0.106 0.000 1.044 242 I HN 0.496 nan 8.210 nan 0.000 0.408 243 K N 1.019 121.449 120.400 0.050 0.000 2.097 243 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 243 K C 2.199 178.886 176.600 0.145 0.000 1.050 243 K CA 1.400 57.752 56.287 0.108 0.000 0.938 243 K CB -0.005 32.538 32.500 0.071 0.000 0.718 243 K HN 0.223 nan 8.250 nan 0.000 0.442 244 A N 0.536 123.406 122.820 0.082 0.000 1.930 244 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 244 A C 2.143 179.762 177.584 0.059 0.000 1.175 244 A CA 2.029 54.108 52.037 0.069 0.000 0.627 244 A CB -0.963 18.064 19.000 0.045 0.000 0.815 244 A HN 0.429 nan 8.150 nan 0.000 0.443 245 T N -1.410 113.172 114.554 0.046 0.000 2.684 245 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 245 T C 1.771 176.494 174.700 0.038 0.000 1.036 245 T CA 1.727 63.842 62.100 0.024 0.000 1.148 245 T CB -0.481 68.388 68.868 0.002 0.000 0.863 245 T HN 0.585 nan 8.240 nan 0.000 0.436 246 Y N 2.469 122.761 120.300 -0.013 0.000 2.097 246 Y HA -0.228 4.322 4.550 -0.000 0.000 0.282 246 Y C 2.094 178.005 175.900 0.018 0.000 1.152 246 Y CA 1.822 59.928 58.100 0.009 0.000 1.136 246 Y CB -0.423 38.081 38.460 0.073 0.000 0.975 246 Y HN 0.147 nan 8.280 nan 0.000 0.498 247 D N -0.697 119.779 120.400 0.127 0.000 2.144 247 D HA -0.220 4.419 4.640 -0.000 0.000 0.199 247 D C 2.397 178.660 176.300 -0.061 0.000 0.984 247 D CA 1.410 55.427 54.000 0.028 0.000 0.834 247 D CB -1.002 39.867 40.800 0.116 0.000 0.955 247 D HN 0.479 nan 8.370 nan 0.000 0.465 248 C N 0.353 119.630 119.300 -0.039 0.000 2.453 248 C HA -0.030 4.430 4.460 -0.000 0.000 0.277 248 C C 2.791 177.728 174.990 -0.087 0.000 1.262 248 C CA 0.291 59.282 59.018 -0.045 0.000 1.718 248 C CB -1.173 26.554 27.740 -0.023 0.000 2.031 248 C HN 0.274 nan 8.230 nan 0.000 0.480 249 L N 0.666 121.812 121.223 -0.128 0.000 2.056 249 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 249 L C 3.038 179.795 176.870 -0.188 0.000 1.078 249 L CA 1.541 56.294 54.840 -0.145 0.000 0.749 249 L CB -0.871 41.096 42.059 -0.153 0.000 0.901 249 L HN 0.362 nan 8.230 nan 0.000 0.433 250 R N 0.684 120.994 120.500 -0.316 0.000 2.127 250 R HA -0.222 4.118 4.340 -0.000 0.000 0.238 250 R C 1.892 178.099 176.300 -0.156 0.000 1.134 250 R CA 1.736 57.647 56.100 -0.315 0.000 0.975 250 R CB -0.072 29.892 30.300 -0.560 0.000 0.865 250 R HN 0.277 nan 8.270 nan 0.000 0.447 251 E N 0.452 120.580 120.200 -0.119 0.000 2.285 251 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 251 E C 1.595 178.163 176.600 -0.052 0.000 0.997 251 E CA 0.918 57.279 56.400 -0.064 0.000 0.845 251 E CB 0.190 29.865 29.700 -0.041 0.000 0.782 251 E HN 0.435 nan 8.360 nan 0.000 0.491 252 E N -0.481 119.683 120.200 -0.061 0.000 2.107 252 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 252 E C 1.884 178.458 176.600 -0.043 0.000 0.982 252 E CA 0.624 56.996 56.400 -0.046 0.000 0.809 252 E CB 0.043 29.714 29.700 -0.048 0.000 0.756 252 E HN -0.072 nan 8.360 nan 0.000 0.459 253 R N 0.046 120.511 120.500 -0.057 0.000 2.235 253 R HA -0.041 4.299 4.340 -0.000 0.000 0.213 253 R C 1.210 177.489 176.300 -0.034 0.000 1.059 253 R CA 1.137 57.209 56.100 -0.047 0.000 0.997 253 R CB -0.434 29.829 30.300 -0.062 0.000 0.884 253 R HN 0.280 nan 8.270 nan 0.000 0.462 254 G N -1.745 107.034 108.800 -0.036 0.000 2.168 254 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.263 254 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.263 254 G C 0.342 175.230 174.900 -0.021 0.000 0.977 254 G CA 0.479 45.565 45.100 -0.024 0.000 0.659 254 G HN 0.679 nan 8.290 nan 0.000 0.533 255 A N -0.960 121.840 122.820 -0.032 0.000 2.292 255 A HA 0.728 5.048 4.320 -0.000 0.000 0.265 255 A C 0.916 178.496 177.584 -0.006 0.000 1.133 255 A CA 0.492 52.517 52.037 -0.020 0.000 0.807 255 A CB 0.849 19.832 19.000 -0.029 0.000 1.102 255 A HN 1.649 nan 8.150 nan 0.000 0.502 256 V N 0.308 120.234 119.914 0.020 0.000 2.465 256 V HA 0.552 4.672 4.120 -0.000 0.000 0.279 256 V C 0.808 176.953 176.094 0.085 0.000 1.045 256 V CA -0.147 62.178 62.300 0.042 0.000 0.938 256 V CB 0.456 32.303 31.823 0.041 0.000 0.986 256 V HN 1.392 nan 8.190 nan 0.000 0.467 257 A N 5.186 128.060 122.820 0.089 0.000 2.429 257 A HA 0.481 4.801 4.320 -0.000 0.000 0.242 257 A C 0.502 178.182 177.584 0.160 0.000 1.088 257 A CA 0.360 52.486 52.037 0.148 0.000 0.784 257 A CB 0.302 19.364 19.000 0.105 0.000 1.038 257 A HN 1.069 nan 8.150 nan 0.000 0.501 258 S N -1.272 114.540 115.700 0.187 0.000 2.509 258 S HA 0.320 4.790 4.470 -0.000 0.000 0.297 258 S C 0.496 175.102 174.600 0.010 0.000 1.118 258 S CA -0.396 57.848 58.200 0.073 0.000 1.074 258 S CB 1.215 64.371 63.200 -0.073 0.000 1.038 258 S HN 0.697 nan 8.310 nan 0.000 0.498 259 D N 1.845 122.235 120.400 -0.015 0.000 2.348 259 D HA 0.083 4.723 4.640 -0.000 0.000 0.216 259 D C 0.036 176.305 176.300 -0.052 0.000 0.970 259 D CA 0.591 54.576 54.000 -0.025 0.000 0.889 259 D CB 0.080 40.864 40.800 -0.027 0.000 0.912 259 D HN 0.225 nan 8.370 nan 0.000 0.524 260 L N 0.811 121.979 121.223 -0.091 0.000 2.397 260 L HA 0.199 4.539 4.340 -0.000 0.000 0.271 260 L C 1.189 177.994 176.870 -0.108 0.000 1.148 260 L CA -0.120 54.644 54.840 -0.126 0.000 0.825 260 L CB 0.880 42.819 42.059 -0.201 0.000 1.117 260 L HN 0.016 nan 8.230 nan 0.000 0.456 261 T N -0.070 114.427 114.554 -0.096 0.000 2.766 261 T HA 0.335 4.685 4.350 -0.000 0.000 0.295 261 T C 1.341 175.990 174.700 -0.085 0.000 1.024 261 T CA -0.067 61.991 62.100 -0.070 0.000 1.018 261 T CB 0.578 69.412 68.868 -0.057 0.000 1.002 261 T HN 0.631 nan 8.240 nan 0.000 0.532 262 A N 1.236 124.038 122.820 -0.031 0.000 1.908 262 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 262 A C 2.685 180.226 177.584 -0.071 0.000 1.181 262 A CA 2.240 54.279 52.037 0.004 0.000 0.627 262 A CB -1.530 17.530 19.000 0.100 0.000 0.818 262 A HN 1.169 nan 8.150 nan 0.000 0.445 263 S N -0.216 115.385 115.700 -0.166 0.000 2.383 263 S HA -0.160 4.310 4.470 -0.000 0.000 0.227 263 S C 1.686 176.037 174.600 -0.416 0.000 1.026 263 S CA 1.330 59.220 58.200 -0.517 0.000 0.981 263 S CB -0.397 62.558 63.200 -0.408 0.000 0.818 263 S HN 0.681 nan 8.310 nan 0.000 0.472 264 E N 0.790 120.834 120.200 -0.259 0.000 2.046 264 E HA -0.015 4.334 4.350 -0.000 0.000 0.190 264 E C 2.011 178.453 176.600 -0.263 0.000 0.982 264 E CA 0.908 57.168 56.400 -0.235 0.000 0.800 264 E CB -0.287 29.304 29.700 -0.182 0.000 0.756 264 E HN 0.269 nan 8.360 nan 0.000 0.449 265 L N 1.172 122.244 121.223 -0.252 0.000 1.990 265 L HA -0.252 4.088 4.340 -0.000 0.000 0.213 265 L C 2.283 179.037 176.870 -0.192 0.000 1.072 265 L CA 1.820 56.493 54.840 -0.279 0.000 0.755 265 L CB -0.755 41.176 42.059 -0.213 0.000 0.889 265 L HN 0.005 nan 8.230 nan 0.000 0.432 266 S N -0.777 114.852 115.700 -0.118 0.000 2.359 266 S HA -0.285 4.185 4.470 -0.000 0.000 0.224 266 S C 1.969 176.520 174.600 -0.081 0.000 1.035 266 S CA 1.740 59.922 58.200 -0.029 0.000 1.018 266 S CB -0.396 62.787 63.200 -0.027 0.000 0.876 266 S HN 0.435 nan 8.310 nan 0.000 0.448 267 K N 1.643 121.920 120.400 -0.206 0.000 2.097 267 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 267 K C 2.235 178.751 176.600 -0.140 0.000 1.049 267 K CA 1.465 57.647 56.287 -0.174 0.000 0.933 267 K CB -0.186 32.188 32.500 -0.209 0.000 0.717 267 K HN 0.292 nan 8.250 nan 0.000 0.442 268 K N -0.204 120.047 120.400 -0.248 0.000 2.074 268 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 268 K C 1.338 177.823 176.600 -0.191 0.000 1.048 268 K CA 1.649 57.739 56.287 -0.329 0.000 0.926 268 K CB -0.175 31.957 32.500 -0.614 0.000 0.713 268 K HN 0.193 nan 8.250 nan 0.000 0.444 269 Y N 0.843 121.198 120.300 0.092 0.000 2.529 269 Y HA 0.005 4.554 4.550 -0.000 0.000 0.290 269 Y C 2.046 177.981 175.900 0.059 0.000 1.177 269 Y CA 0.992 59.166 58.100 0.122 0.000 1.305 269 Y CB -0.281 38.213 38.460 0.056 0.000 1.047 269 Y HN 0.253 nan 8.280 nan 0.000 0.522 270 T N -3.751 110.902 114.554 0.167 0.000 3.160 270 T HA -0.096 4.254 4.350 -0.000 0.000 0.257 270 T C 0.756 175.652 174.700 0.328 0.000 1.147 270 T CA -0.059 62.117 62.100 0.126 0.000 1.064 270 T CB -1.280 67.570 68.868 -0.030 0.000 0.949 270 T HN 0.403 nan 8.240 nan 0.000 0.526 271 F N 0.957 120.959 119.950 0.086 0.000 3.027 271 F HA -0.152 4.375 4.527 -0.000 0.000 0.276 271 F C -1.171 174.675 175.800 0.077 0.000 0.967 271 F CA -0.464 57.563 58.000 0.045 0.000 0.929 271 F CB -1.294 37.710 39.000 0.007 0.000 0.873 271 F HN 0.286 nan 8.300 nan 0.000 0.787 272 P HA -0.238 nan 4.420 nan 0.000 0.216 272 P C 1.333 178.698 177.300 0.108 0.000 1.150 272 P CA 2.497 65.687 63.100 0.150 0.000 0.843 272 P CB -0.028 31.698 31.700 0.043 0.000 0.787 273 E N 0.869 121.061 120.200 -0.013 0.000 2.152 273 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 273 E C 1.964 178.448 176.600 -0.193 0.000 0.983 273 E CA 1.401 57.747 56.400 -0.091 0.000 0.818 273 E CB -1.209 28.410 29.700 -0.135 0.000 0.758 273 E HN 0.536 nan 8.360 nan 0.000 0.467 274 E N -1.332 118.691 120.200 -0.295 0.000 2.047 274 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 274 E C 1.901 177.952 176.600 -0.914 0.000 0.987 274 E CA 1.138 57.125 56.400 -0.689 0.000 0.799 274 E CB -0.300 28.952 29.700 -0.748 0.000 0.752 274 E HN 0.674 nan 8.360 nan 0.000 0.449 275 Y N 0.537 120.603 120.300 -0.391 0.000 2.224 275 Y HA -0.187 4.363 4.550 -0.000 0.000 0.289 275 Y C 2.545 178.493 175.900 0.081 0.000 1.146 275 Y CA 1.481 59.580 58.100 -0.001 0.000 1.182 275 Y CB -0.345 38.294 38.460 0.298 0.000 0.983 275 Y HN 0.179 nan 8.280 nan 0.000 0.524 276 Q N 0.556 120.449 119.800 0.155 0.000 2.050 276 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 276 Q C 2.343 178.350 176.000 0.012 0.000 0.980 276 Q CA 1.979 57.827 55.803 0.075 0.000 0.840 276 Q CB -0.632 28.127 28.738 0.035 0.000 0.898 276 Q HN 0.389 nan 8.270 nan 0.000 0.424 277 A N -0.744 122.031 122.820 -0.075 0.000 1.969 277 A HA -0.142 4.177 4.320 -0.000 0.000 0.218 277 A C 1.771 179.361 177.584 0.010 0.000 1.169 277 A CA 1.315 53.303 52.037 -0.083 0.000 0.635 277 A CB -1.045 17.866 19.000 -0.148 0.000 0.810 277 A HN 0.580 nan 8.150 nan 0.000 0.445 278 W N -0.258 121.035 121.300 -0.012 0.000 2.381 278 W HA -0.024 4.636 4.660 -0.000 0.000 0.301 278 W C 2.800 179.335 176.519 0.027 0.000 1.205 278 W CA 0.714 58.079 57.345 0.034 0.000 1.285 278 W CB -1.260 28.331 29.460 0.218 0.000 1.133 278 W HN 0.430 nan 8.180 nan 0.000 0.521 279 A N 0.252 123.240 122.820 0.279 0.000 1.902 279 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 279 A C 2.099 179.695 177.584 0.021 0.000 1.181 279 A CA 2.104 54.225 52.037 0.140 0.000 0.623 279 A CB -0.739 18.290 19.000 0.048 0.000 0.818 279 A HN 0.169 nan 8.150 nan 0.000 0.443 280 R N -0.100 120.385 120.500 -0.025 0.000 2.082 280 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 280 R C 1.996 178.223 176.300 -0.123 0.000 1.136 280 R CA 1.932 57.986 56.100 -0.078 0.000 0.935 280 R CB -0.531 29.724 30.300 -0.075 0.000 0.842 280 R HN 0.510 nan 8.270 nan 0.000 0.430 281 D N -1.361 118.896 120.400 -0.240 0.000 2.149 281 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 281 D C 0.806 176.878 176.300 -0.381 0.000 0.990 281 D CA 1.289 55.018 54.000 -0.452 0.000 0.839 281 D CB 0.184 40.437 40.800 -0.912 0.000 0.948 281 D HN 0.343 nan 8.370 nan 0.000 0.460 282 Y N -1.783 118.593 120.300 0.128 0.000 2.471 282 Y HA 0.378 4.928 4.550 -0.000 0.000 0.249 282 Y C 1.431 177.473 175.900 0.236 0.000 1.116 282 Y CA -0.099 58.093 58.100 0.153 0.000 1.240 282 Y CB 0.328 38.854 38.460 0.109 0.000 1.251 282 Y HN -0.126 nan 8.280 nan 0.000 0.527 283 M N -0.213 119.518 119.600 0.219 0.000 2.504 283 M HA 0.240 4.720 4.480 -0.000 0.000 0.370 283 M C -0.715 175.324 176.300 -0.436 0.000 1.110 283 M CA 0.408 55.752 55.300 0.073 0.000 0.938 283 M CB 1.102 33.754 32.600 0.087 0.000 1.460 283 M HN -0.017 nan 8.290 nan 0.000 0.535 284 E N 0.847 120.856 120.200 -0.318 0.000 2.266 284 E HA 0.359 4.709 4.350 -0.000 0.000 0.268 284 E C -0.911 175.546 176.600 -0.237 0.000 0.879 284 E CA -0.605 55.562 56.400 -0.388 0.000 0.762 284 E CB 3.754 33.339 29.700 -0.193 0.000 1.199 284 E HN -0.113 nan 8.360 nan 0.000 0.422 285 V N 3.749 123.528 119.914 -0.225 0.000 2.788 285 V HA -0.045 4.075 4.120 -0.000 0.000 0.307 285 V C 0.217 176.338 176.094 0.046 0.000 1.069 285 V CA 1.157 63.487 62.300 0.050 0.000 1.173 285 V CB 0.143 32.005 31.823 0.066 0.000 0.925 285 V HN 0.827 nan 8.190 nan 0.000 0.492 286 K N 0.000 120.456 120.400 0.094 0.000 2.780 286 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 286 K CA 0.000 56.322 56.287 0.058 0.000 0.838 286 K CB 0.000 32.519 32.500 0.032 0.000 1.064 286 K HN 0.000 nan 8.250 nan 0.000 0.543