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 1ihy_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKIGINGFGR IGRLVLRTAL EMGXAQVVAV NDPFIALEYM VYMFKYDSTH DATA SEQUENCE GMFKGEVKVE DGALVVDGKK ITVFNEMKPE NIPWSKAGAE YIVESTGVFT DATA SEQUENCE TIEKASAHFK GGAKKVIISA PSADAPMFVC GVNLEKYSKD MKVVSNASCT DATA SEQUENCE TNCLAPVAKV LHENFEIVEG LMTTVHAVTA TQKTVDGPSA KDWRGGRGAA DATA SEQUENCE QNIIPSSTGA AKAVGKVIPE LDGKLTGMAF RVPTPNVSVV DLTVRLGKEC DATA SEQUENCE SYDDIKAAMK TASEGPLQGV LGYTEDDVVS CDFTGDNRSS IFDAKAGIQL DATA SEQUENCE SKTFVKVVSW YDNEFGYSQR VIDLIKHMQK VDSA 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.546 174.600 -0.090 0.000 1.055 1 S CA 0.000 58.119 58.200 -0.135 0.000 1.107 1 S CB 0.000 63.135 63.200 -0.108 0.000 0.593 2 K N 1.480 121.865 120.400 -0.024 0.000 3.730 2 K HA -0.171 4.148 4.320 -0.002 0.000 0.276 2 K C -0.872 175.747 176.600 0.032 0.000 0.904 2 K CA 0.584 56.886 56.287 0.025 0.000 0.741 2 K CB -1.587 30.952 32.500 0.064 0.000 1.542 2 K HN 0.482 nan 8.250 nan 0.000 0.446 3 I N 0.312 120.879 120.570 -0.005 0.000 2.440 3 I HA 0.298 4.466 4.170 -0.002 0.000 0.294 3 I C 1.111 177.200 176.117 -0.047 0.000 0.995 3 I CA -0.300 60.983 61.300 -0.029 0.000 1.306 3 I CB 1.647 39.620 38.000 -0.046 0.000 1.407 3 I HN 0.302 nan 8.210 nan 0.000 0.501 4 G N 6.185 114.884 108.800 -0.168 0.000 2.542 4 G HA2 0.762 4.720 3.960 -0.002 0.000 0.311 4 G HA3 0.762 4.720 3.960 -0.002 0.000 0.311 4 G C -1.052 173.715 174.900 -0.222 0.000 1.298 4 G CA -0.454 44.505 45.100 -0.236 0.000 0.973 4 G HN 0.457 nan 8.290 nan 0.000 0.487 5 I N 1.351 121.959 120.570 0.062 0.000 2.436 5 I HA 0.296 4.464 4.170 -0.002 0.000 0.289 5 I C -0.323 176.004 176.117 0.349 0.000 1.010 5 I CA -0.702 60.680 61.300 0.137 0.000 1.098 5 I CB 2.282 40.390 38.000 0.179 0.000 1.266 5 I HN 0.455 nan 8.210 nan 0.000 0.434 6 N N 5.172 124.055 118.700 0.305 0.000 2.469 6 N HA 0.582 5.320 4.740 -0.002 0.000 0.253 6 N C -0.427 175.288 175.510 0.340 0.000 0.970 6 N CA -0.115 53.194 53.050 0.430 0.000 0.940 6 N CB 1.169 39.962 38.487 0.509 0.000 1.128 6 N HN 0.926 nan 8.380 nan 0.000 0.503 7 G N 2.573 111.579 108.800 0.343 0.000 3.069 7 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.686 7 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.686 7 G C -1.112 174.013 174.900 0.375 0.000 1.161 7 G CA -0.823 44.466 45.100 0.315 0.000 0.804 7 G HN 0.524 nan 8.290 nan 0.000 0.608 8 F N 3.347 123.375 119.950 0.131 0.000 2.928 8 F HA 0.535 5.061 4.527 -0.002 0.000 0.337 8 F C 1.247 177.098 175.800 0.084 0.000 1.259 8 F CA -0.021 58.039 58.000 0.099 0.000 1.267 8 F CB 0.284 39.330 39.000 0.077 0.000 0.986 8 F HN 0.779 nan 8.300 nan 0.000 0.507 9 G N 0.361 109.214 108.800 0.087 0.000 2.509 9 G HA2 0.149 4.107 3.960 -0.002 0.000 0.269 9 G HA3 0.149 4.107 3.960 -0.002 0.000 0.269 9 G C 1.108 175.985 174.900 -0.038 0.000 1.416 9 G CA -0.352 44.766 45.100 0.031 0.000 1.052 9 G HN 0.070 nan 8.290 nan 0.000 0.542 10 R N -0.910 119.593 120.500 0.005 0.000 2.096 10 R HA -0.105 4.234 4.340 -0.002 0.000 0.240 10 R C 2.432 178.748 176.300 0.026 0.000 1.139 10 R CA 0.983 57.094 56.100 0.018 0.000 0.952 10 R CB -0.844 29.491 30.300 0.058 0.000 0.854 10 R HN 0.423 nan 8.270 nan 0.000 0.436 11 I N -0.247 120.357 120.570 0.056 0.000 2.193 11 I HA -0.106 4.062 4.170 -0.002 0.000 0.240 11 I C 2.475 178.614 176.117 0.037 0.000 1.084 11 I CA 1.500 62.853 61.300 0.089 0.000 1.365 11 I CB -1.848 36.243 38.000 0.152 0.000 1.064 11 I HN 0.213 nan 8.210 nan 0.000 0.410 12 G N 0.744 109.560 108.800 0.027 0.000 2.491 12 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.218 12 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.218 12 G C 1.961 176.788 174.900 -0.122 0.000 1.180 12 G CA 0.739 45.853 45.100 0.022 0.000 0.774 12 G HN 0.285 nan 8.290 nan 0.000 0.562 13 R N -0.400 119.877 120.500 -0.372 0.000 2.080 13 R HA 0.046 4.385 4.340 -0.002 0.000 0.236 13 R C 2.749 178.974 176.300 -0.125 0.000 1.137 13 R CA 1.287 57.073 56.100 -0.524 0.000 0.943 13 R CB -0.498 29.467 30.300 -0.559 0.000 0.846 13 R HN 0.349 nan 8.270 nan 0.000 0.431 14 L N 0.196 121.376 121.223 -0.072 0.000 2.131 14 L HA -0.167 4.171 4.340 -0.002 0.000 0.210 14 L C 2.308 179.149 176.870 -0.049 0.000 1.092 14 L CA 0.749 55.573 54.840 -0.027 0.000 0.759 14 L CB -0.262 41.797 42.059 -0.001 0.000 0.903 14 L HN 0.085 nan 8.230 nan 0.000 0.435 15 V N -0.092 119.801 119.914 -0.035 0.000 2.358 15 V HA -0.293 3.826 4.120 -0.002 0.000 0.246 15 V C 2.295 178.388 176.094 -0.002 0.000 1.047 15 V CA 1.607 63.880 62.300 -0.045 0.000 1.035 15 V CB -0.231 31.577 31.823 -0.025 0.000 0.658 15 V HN 0.377 nan 8.190 nan 0.000 0.452 16 L N -0.078 121.178 121.223 0.055 0.000 2.046 16 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 16 L C 2.778 179.755 176.870 0.177 0.000 1.077 16 L CA 1.871 56.770 54.840 0.099 0.000 0.747 16 L CB -0.300 41.833 42.059 0.124 0.000 0.896 16 L HN 0.263 nan 8.230 nan 0.000 0.432 17 R N -0.919 119.743 120.500 0.271 0.000 2.073 17 R HA -0.175 4.164 4.340 -0.002 0.000 0.234 17 R C 2.074 178.481 176.300 0.179 0.000 1.134 17 R CA 2.175 58.468 56.100 0.321 0.000 0.952 17 R CB -0.335 30.068 30.300 0.172 0.000 0.850 17 R HN 0.323 nan 8.270 nan 0.000 0.433 18 T N 0.794 115.352 114.554 0.008 0.000 2.746 18 T HA -0.125 4.223 4.350 -0.002 0.000 0.267 18 T C 1.804 176.489 174.700 -0.025 0.000 1.039 18 T CA 1.315 63.354 62.100 -0.101 0.000 1.142 18 T CB -0.350 68.364 68.868 -0.257 0.000 0.866 18 T HN 0.477 nan 8.240 nan 0.000 0.444 19 A N 1.682 124.501 122.820 -0.001 0.000 1.859 19 A HA -0.106 4.213 4.320 -0.002 0.000 0.217 19 A C 2.186 179.797 177.584 0.044 0.000 1.198 19 A CA 1.510 53.550 52.037 0.004 0.000 0.629 19 A CB -1.022 17.982 19.000 0.007 0.000 0.830 19 A HN 0.344 nan 8.150 nan 0.000 0.446 20 L N 0.203 121.491 121.223 0.109 0.000 2.013 20 L HA -0.217 4.122 4.340 -0.002 0.000 0.212 20 L C 2.617 179.565 176.870 0.131 0.000 1.073 20 L CA 2.146 57.079 54.840 0.156 0.000 0.753 20 L CB -1.170 41.073 42.059 0.306 0.000 0.890 20 L HN 0.430 nan 8.230 nan 0.000 0.432 21 E N -0.742 119.537 120.200 0.132 0.000 2.023 21 E HA -0.234 4.114 4.350 -0.002 0.000 0.196 21 E C 2.190 178.814 176.600 0.039 0.000 1.003 21 E CA 1.399 57.847 56.400 0.080 0.000 0.809 21 E CB -0.535 29.213 29.700 0.079 0.000 0.755 21 E HN 0.475 nan 8.360 nan 0.000 0.449 22 M N 0.293 119.902 119.600 0.015 0.000 2.700 22 M HA 0.025 4.503 4.480 -0.002 0.000 0.249 22 M C 0.696 176.993 176.300 -0.005 0.000 1.082 22 M CA 0.771 56.067 55.300 -0.006 0.000 1.077 22 M CB -0.264 32.315 32.600 -0.034 0.000 1.477 22 M HN 0.202 nan 8.290 nan 0.000 0.529 26 Q N 1.215 120.997 119.800 -0.030 0.000 2.348 26 Q HA 0.627 4.965 4.340 -0.002 0.000 0.265 26 Q C -1.676 174.316 176.000 -0.014 0.000 0.998 26 Q CA -0.510 55.283 55.803 -0.016 0.000 0.831 26 Q CB 1.495 30.224 28.738 -0.015 0.000 1.251 26 Q HN 0.682 nan 8.270 nan 0.000 0.456 27 V N 5.262 125.172 119.914 -0.006 0.000 2.398 27 V HA 0.185 4.303 4.120 -0.002 0.000 0.286 27 V C 0.814 176.914 176.094 0.009 0.000 1.026 27 V CA -0.341 61.960 62.300 0.002 0.000 0.868 27 V CB 1.313 33.138 31.823 0.003 0.000 0.982 27 V HN 0.820 nan 8.190 nan 0.000 0.443 28 V N 1.613 121.548 119.914 0.036 0.000 3.523 28 V HA 0.774 4.893 4.120 -0.002 0.000 0.255 28 V C 0.556 176.688 176.094 0.064 0.000 1.226 28 V CA 0.793 63.120 62.300 0.045 0.000 1.092 28 V CB 0.363 32.228 31.823 0.070 0.000 0.817 28 V HN 0.922 nan 8.190 nan 0.000 0.458 29 A N -0.460 122.441 122.820 0.135 0.000 2.594 29 A HA 0.854 5.172 4.320 -0.002 0.000 0.295 29 A C -1.272 176.472 177.584 0.266 0.000 1.071 29 A CA -0.414 51.734 52.037 0.186 0.000 0.685 29 A CB 2.277 21.555 19.000 0.462 0.000 1.285 29 A HN 0.544 nan 8.150 nan 0.000 0.405 30 V N 1.169 121.168 119.914 0.142 0.000 2.888 30 V HA 0.579 4.697 4.120 -0.002 0.000 0.309 30 V C -0.727 175.443 176.094 0.127 0.000 1.114 30 V CA -0.665 61.734 62.300 0.165 0.000 0.940 30 V CB 2.269 34.063 31.823 -0.048 0.000 1.021 30 V HN 1.005 nan 8.190 nan 0.000 0.426 31 N N 2.156 121.000 118.700 0.240 0.000 2.258 31 N HA 0.648 5.386 4.740 -0.002 0.000 0.299 31 N C -1.917 173.689 175.510 0.160 0.000 1.047 31 N CA -0.374 52.773 53.050 0.162 0.000 0.814 31 N CB 1.937 40.495 38.487 0.118 0.000 1.413 31 N HN 0.771 nan 8.380 nan 0.000 0.478 32 D N 3.130 123.582 120.400 0.088 0.000 2.614 32 D HA 0.155 4.794 4.640 -0.002 0.000 0.203 32 D C -2.425 173.894 176.300 0.031 0.000 1.312 32 D CA -0.951 53.121 54.000 0.121 0.000 0.889 32 D CB 2.249 43.140 40.800 0.153 0.000 1.615 32 D HN 0.378 nan 8.370 nan 0.000 0.567 33 P HA 0.080 nan 4.420 nan 0.000 0.236 33 P C 0.945 177.994 177.300 -0.418 0.000 1.177 33 P CA 0.298 63.216 63.100 -0.304 0.000 0.773 33 P CB 0.088 31.486 31.700 -0.504 0.000 0.878 34 F N -0.465 119.540 119.950 0.093 0.000 2.678 34 F HA 0.345 4.871 4.527 -0.002 0.000 0.305 34 F C 1.221 177.104 175.800 0.138 0.000 1.090 34 F CA -0.060 58.003 58.000 0.106 0.000 1.272 34 F CB 0.311 39.377 39.000 0.110 0.000 1.060 34 F HN -0.283 nan 8.300 nan 0.000 0.576 35 I N 0.704 121.421 120.570 0.244 0.000 2.439 35 I HA 0.415 4.584 4.170 -0.002 0.000 0.283 35 I C 0.129 176.340 176.117 0.156 0.000 1.023 35 I CA -1.034 60.413 61.300 0.244 0.000 1.100 35 I CB 1.186 39.305 38.000 0.197 0.000 1.238 35 I HN -0.081 nan 8.210 nan 0.000 0.445 36 A N 4.818 127.760 122.820 0.203 0.000 2.555 36 A HA 0.021 4.340 4.320 -0.002 0.000 0.233 36 A C 1.091 178.736 177.584 0.102 0.000 1.060 36 A CA -0.134 51.978 52.037 0.126 0.000 0.759 36 A CB 0.290 19.366 19.000 0.128 0.000 0.995 36 A HN 0.810 nan 8.150 nan 0.000 0.506 37 L N 1.076 122.316 121.223 0.029 0.000 2.079 37 L HA -0.179 4.159 4.340 -0.002 0.000 0.210 37 L C 2.433 179.332 176.870 0.049 0.000 1.081 37 L CA 2.811 57.644 54.840 -0.011 0.000 0.752 37 L CB -0.704 41.330 42.059 -0.042 0.000 0.896 37 L HN 0.910 nan 8.230 nan 0.000 0.433 38 E N -1.777 118.481 120.200 0.095 0.000 2.158 38 E HA -0.280 4.068 4.350 -0.002 0.000 0.191 38 E C 2.070 178.825 176.600 0.259 0.000 0.982 38 E CA 1.087 57.568 56.400 0.134 0.000 0.823 38 E CB -1.007 28.750 29.700 0.094 0.000 0.766 38 E HN 0.575 nan 8.360 nan 0.000 0.468 39 Y N 1.387 121.756 120.300 0.115 0.000 2.373 39 Y HA 0.102 4.650 4.550 -0.003 0.000 0.293 39 Y C 2.264 178.331 175.900 0.279 0.000 1.129 39 Y CA 0.709 58.926 58.100 0.196 0.000 1.226 39 Y CB -0.227 38.328 38.460 0.159 0.000 1.000 39 Y HN -0.063 nan 8.280 nan 0.000 0.549 40 M N -0.881 118.859 119.600 0.233 0.000 2.132 40 M HA -0.160 4.319 4.480 -0.002 0.000 0.263 40 M C 2.297 178.758 176.300 0.269 0.000 1.065 40 M CA 1.962 57.353 55.300 0.153 0.000 1.122 40 M CB -0.598 31.914 32.600 -0.147 0.000 1.365 40 M HN 0.200 nan 8.290 nan 0.000 0.411 41 V N -1.677 118.370 119.914 0.222 0.000 2.490 41 V HA -0.286 3.832 4.120 -0.002 0.000 0.250 41 V C 2.052 178.347 176.094 0.336 0.000 1.061 41 V CA 1.721 64.164 62.300 0.239 0.000 1.064 41 V CB -1.391 30.539 31.823 0.179 0.000 0.670 41 V HN 0.512 nan 8.190 nan 0.000 0.461 42 Y N 0.740 121.210 120.300 0.283 0.000 2.153 42 Y HA -0.081 4.467 4.550 -0.003 0.000 0.289 42 Y C 2.542 178.638 175.900 0.327 0.000 1.127 42 Y CA 2.366 60.680 58.100 0.358 0.000 1.131 42 Y CB -0.162 38.542 38.460 0.407 0.000 0.995 42 Y HN 0.167 nan 8.280 nan 0.000 0.505 43 M N -0.995 118.695 119.600 0.151 0.000 2.358 43 M HA -0.151 4.327 4.480 -0.002 0.000 0.264 43 M C 1.737 178.049 176.300 0.020 0.000 1.064 43 M CA 1.490 56.773 55.300 -0.029 0.000 1.093 43 M CB -0.291 32.286 32.600 -0.040 0.000 1.401 43 M HN 0.454 nan 8.290 nan 0.000 0.440 44 F N 0.719 120.672 119.950 0.005 0.000 2.262 44 F HA -0.024 4.501 4.527 -0.002 0.000 0.292 44 F C 2.296 178.032 175.800 -0.107 0.000 1.081 44 F CA 1.308 59.277 58.000 -0.052 0.000 1.355 44 F CB -0.130 38.886 39.000 0.027 0.000 1.069 44 F HN -0.120 nan 8.300 nan 0.000 0.506 45 K N -0.578 119.751 120.400 -0.119 0.000 2.026 45 K HA -0.156 4.163 4.320 -0.002 0.000 0.208 45 K C -0.340 175.967 176.600 -0.489 0.000 1.048 45 K CA 1.185 57.282 56.287 -0.317 0.000 0.929 45 K CB -0.304 32.005 32.500 -0.319 0.000 0.713 45 K HN 0.250 nan 8.250 nan 0.000 0.439 46 Y N 0.542 120.712 120.300 -0.217 0.000 2.330 46 Y HA 0.268 4.816 4.550 -0.003 0.000 0.336 46 Y C -0.569 175.206 175.900 -0.208 0.000 1.036 46 Y CA -0.937 57.032 58.100 -0.218 0.000 1.125 46 Y CB 1.500 39.778 38.460 -0.304 0.000 1.194 46 Y HN -0.013 nan 8.280 nan 0.000 0.469 47 D N 1.346 121.754 120.400 0.013 0.000 2.602 47 D HA 0.168 4.807 4.640 -0.002 0.000 0.245 47 D C 0.061 176.358 176.300 -0.005 0.000 1.325 47 D CA -0.073 53.923 54.000 -0.007 0.000 0.952 47 D CB 1.865 42.668 40.800 0.004 0.000 1.317 47 D HN 0.578 nan 8.370 nan 0.000 0.577 48 S N 1.662 117.353 115.700 -0.015 0.000 2.372 48 S HA -0.167 4.302 4.470 -0.002 0.000 0.227 48 S C 1.780 176.323 174.600 -0.095 0.000 1.044 48 S CA 1.699 59.878 58.200 -0.035 0.000 1.050 48 S CB 0.028 63.211 63.200 -0.029 0.000 0.901 48 S HN 0.601 nan 8.310 nan 0.000 0.447 49 T N 0.547 114.999 114.554 -0.169 0.000 2.851 49 T HA 0.000 4.349 4.350 -0.002 0.000 0.262 49 T C 1.131 175.526 174.700 -0.508 0.000 1.043 49 T CA 0.890 62.769 62.100 -0.369 0.000 1.140 49 T CB -0.184 68.366 68.868 -0.530 0.000 0.872 49 T HN 0.478 nan 8.240 nan 0.000 0.446 50 H N 0.282 119.298 119.070 -0.090 0.000 2.542 50 H HA 0.460 5.015 4.556 -0.002 0.000 0.283 50 H C 1.375 176.631 175.328 -0.119 0.000 1.059 50 H CA 0.359 56.319 56.048 -0.146 0.000 1.162 50 H CB -0.029 29.645 29.762 -0.146 0.000 1.539 50 H HN 0.485 nan 8.280 nan 0.000 0.543 51 G N 1.517 110.306 108.800 -0.018 0.000 2.829 51 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.628 51 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.628 51 G C -0.067 174.818 174.900 -0.026 0.000 1.412 51 G CA -0.472 44.615 45.100 -0.022 0.000 0.864 51 G HN 0.179 nan 8.290 nan 0.000 0.544 52 M N -0.009 119.569 119.600 -0.038 0.000 2.217 52 M HA 0.415 4.893 4.480 -0.002 0.000 0.354 52 M C 0.490 176.731 176.300 -0.097 0.000 1.225 52 M CA -0.230 55.008 55.300 -0.103 0.000 1.137 52 M CB 0.859 33.398 32.600 -0.101 0.000 1.576 52 M HN 0.458 nan 8.290 nan 0.000 0.461 53 F N 3.281 123.063 119.950 -0.280 0.000 2.538 53 F HA 0.048 4.573 4.527 -0.002 0.000 0.371 53 F C 0.820 176.544 175.800 -0.127 0.000 1.087 53 F CA 0.046 57.908 58.000 -0.229 0.000 1.250 53 F CB 0.676 39.469 39.000 -0.346 0.000 1.110 53 F HN 0.512 nan 8.300 nan 0.000 0.570 54 K N 4.457 124.478 120.400 -0.632 0.000 1.984 54 K HA 0.103 4.421 4.320 -0.002 0.000 0.209 54 K C 1.568 178.020 176.600 -0.246 0.000 1.046 54 K CA 0.930 56.984 56.287 -0.388 0.000 0.934 54 K CB -1.218 31.054 32.500 -0.380 0.000 0.717 54 K HN 0.677 nan 8.250 nan 0.000 0.438 55 G N 1.496 110.062 108.800 -0.391 0.000 2.504 55 G HA2 -0.010 3.949 3.960 -0.002 0.000 0.291 55 G HA3 -0.010 3.949 3.960 -0.002 0.000 0.291 55 G C -0.645 174.432 174.900 0.294 0.000 1.345 55 G CA -0.153 45.006 45.100 0.097 0.000 1.090 55 G HN 0.459 nan 8.290 nan 0.000 0.591 56 E N -1.860 118.505 120.200 0.275 0.000 2.175 56 E HA 0.525 4.874 4.350 -0.002 0.000 0.278 56 E C -0.935 175.787 176.600 0.202 0.000 0.969 56 E CA -0.930 55.589 56.400 0.200 0.000 0.796 56 E CB 1.936 31.707 29.700 0.119 0.000 1.104 56 E HN 0.193 nan 8.360 nan 0.000 0.395 57 V N 3.699 123.714 119.914 0.168 0.000 2.540 57 V HA 0.601 4.720 4.120 -0.002 0.000 0.302 57 V C -0.373 175.770 176.094 0.081 0.000 1.035 57 V CA -0.720 61.644 62.300 0.107 0.000 0.873 57 V CB 1.148 33.065 31.823 0.156 0.000 0.992 57 V HN 0.909 nan 8.190 nan 0.000 0.428 58 K N 2.349 122.772 120.400 0.037 0.000 2.625 58 K HA 0.654 4.973 4.320 -0.002 0.000 0.284 58 K C -1.907 174.696 176.600 0.005 0.000 0.984 58 K CA -0.919 55.391 56.287 0.038 0.000 0.865 58 K CB 1.873 34.399 32.500 0.044 0.000 1.468 58 K HN 0.215 nan 8.250 nan 0.000 0.407 59 V N 1.539 121.460 119.914 0.012 0.000 2.583 59 V HA 0.236 4.355 4.120 -0.002 0.000 0.287 59 V C -0.122 175.965 176.094 -0.012 0.000 1.051 59 V CA 0.020 62.313 62.300 -0.011 0.000 1.010 59 V CB 1.037 32.861 31.823 0.001 0.000 0.988 59 V HN 0.728 nan 8.190 nan 0.000 0.478 60 E N 3.459 123.641 120.200 -0.029 0.000 2.923 60 E HA 0.202 4.550 4.350 -0.002 0.000 0.266 60 E C -1.204 175.376 176.600 -0.033 0.000 1.157 60 E CA -0.341 56.044 56.400 -0.025 0.000 0.795 60 E CB 0.702 30.388 29.700 -0.024 0.000 1.454 60 E HN 0.848 nan 8.360 nan 0.000 0.386 61 D N 1.491 121.874 120.400 -0.027 0.000 2.990 61 D HA -0.170 4.469 4.640 -0.002 0.000 0.245 61 D C 0.822 177.094 176.300 -0.048 0.000 1.120 61 D CA 1.156 55.138 54.000 -0.031 0.000 0.838 61 D CB -1.358 39.426 40.800 -0.026 0.000 1.000 61 D HN 0.855 nan 8.370 nan 0.000 0.420 62 G N -0.938 107.831 108.800 -0.052 0.000 2.212 62 G HA2 -0.044 3.914 3.960 -0.002 0.000 0.267 62 G HA3 -0.044 3.914 3.960 -0.002 0.000 0.267 62 G C 0.403 175.235 174.900 -0.113 0.000 1.002 62 G CA 1.071 46.126 45.100 -0.074 0.000 0.729 62 G HN 1.365 nan 8.290 nan 0.000 0.517 63 A N -1.227 121.531 122.820 -0.104 0.000 2.423 63 A HA 0.866 5.185 4.320 -0.002 0.000 0.304 63 A C -0.652 176.859 177.584 -0.122 0.000 1.104 63 A CA -0.694 51.264 52.037 -0.133 0.000 0.757 63 A CB 1.821 20.754 19.000 -0.111 0.000 1.313 63 A HN 1.263 nan 8.150 nan 0.000 0.423 64 L N 1.654 122.785 121.223 -0.153 0.000 2.282 64 L HA 0.660 4.998 4.340 -0.002 0.000 0.288 64 L C -0.910 175.878 176.870 -0.136 0.000 1.033 64 L CA -0.261 54.486 54.840 -0.156 0.000 0.807 64 L CB 1.383 43.305 42.059 -0.229 0.000 1.209 64 L HN 0.377 nan 8.230 nan 0.000 0.423 65 V N 6.106 125.960 119.914 -0.100 0.000 2.384 65 V HA 0.518 4.636 4.120 -0.002 0.000 0.287 65 V C -0.584 175.470 176.094 -0.066 0.000 1.020 65 V CA -0.606 61.652 62.300 -0.071 0.000 0.850 65 V CB 1.820 33.625 31.823 -0.031 0.000 0.987 65 V HN 0.503 nan 8.190 nan 0.000 0.436 66 V N 3.984 123.854 119.914 -0.072 0.000 2.376 66 V HA 0.448 4.567 4.120 -0.002 0.000 0.287 66 V C -0.109 176.029 176.094 0.074 0.000 1.015 66 V CA -0.617 61.663 62.300 -0.034 0.000 0.834 66 V CB 1.228 32.929 31.823 -0.202 0.000 1.001 66 V HN 0.943 nan 8.190 nan 0.000 0.428 67 D N 4.452 124.936 120.400 0.140 0.000 2.723 67 D HA -0.189 4.450 4.640 -0.002 0.000 0.236 67 D C 1.341 177.686 176.300 0.075 0.000 1.138 67 D CA 1.973 56.054 54.000 0.135 0.000 0.676 67 D CB -1.077 39.837 40.800 0.189 0.000 1.069 67 D HN 1.340 nan 8.370 nan 0.000 0.430 68 G N -1.211 107.618 108.800 0.049 0.000 2.383 68 G HA2 -0.395 3.563 3.960 -0.002 0.000 0.229 68 G HA3 -0.395 3.563 3.960 -0.002 0.000 0.229 68 G C 0.488 175.396 174.900 0.012 0.000 1.089 68 G CA 0.500 45.616 45.100 0.028 0.000 0.640 68 G HN 0.407 nan 8.290 nan 0.000 0.510 69 K N 1.522 121.930 120.400 0.013 0.000 2.484 69 K HA 0.399 4.717 4.320 -0.002 0.000 0.280 69 K C 0.456 177.037 176.600 -0.032 0.000 1.013 69 K CA 0.358 56.641 56.287 -0.006 0.000 1.029 69 K CB 0.863 33.361 32.500 -0.004 0.000 0.902 69 K HN 0.487 nan 8.250 nan 0.000 0.481 70 K N 4.482 124.861 120.400 -0.034 0.000 2.263 70 K HA 0.290 4.609 4.320 -0.002 0.000 0.272 70 K C -0.835 175.724 176.600 -0.067 0.000 1.033 70 K CA -0.315 55.941 56.287 -0.052 0.000 0.884 70 K CB 0.452 32.928 32.500 -0.039 0.000 1.107 70 K HN 0.506 nan 8.250 nan 0.000 0.460 71 I N 4.537 125.045 120.570 -0.103 0.000 2.354 71 I HA 0.089 4.257 4.170 -0.002 0.000 0.286 71 I C 0.476 176.488 176.117 -0.176 0.000 1.007 71 I CA -0.880 60.348 61.300 -0.120 0.000 1.167 71 I CB 1.709 39.623 38.000 -0.143 0.000 1.320 71 I HN 0.664 nan 8.210 nan 0.000 0.458 72 T N 4.488 118.921 114.554 -0.203 0.000 2.907 72 T HA 0.460 4.808 4.350 -0.002 0.000 0.298 72 T C -0.232 174.142 174.700 -0.544 0.000 1.017 72 T CA -0.441 61.448 62.100 -0.353 0.000 1.118 72 T CB 1.070 69.711 68.868 -0.379 0.000 0.948 72 T HN 0.237 nan 8.240 nan 0.000 0.531 73 V N 4.570 124.145 119.914 -0.565 0.000 2.459 73 V HA 0.570 4.688 4.120 -0.002 0.000 0.295 73 V C -0.422 175.305 176.094 -0.611 0.000 1.029 73 V CA -0.880 61.109 62.300 -0.517 0.000 0.874 73 V CB 0.843 32.477 31.823 -0.314 0.000 0.985 73 V HN 0.908 nan 8.190 nan 0.000 0.438 74 F N 2.302 122.166 119.950 -0.143 0.000 2.523 74 F HA 0.551 5.076 4.527 -0.002 0.000 0.329 74 F C 0.979 176.691 175.800 -0.147 0.000 1.061 74 F CA -0.801 57.097 58.000 -0.169 0.000 0.967 74 F CB 1.818 40.656 39.000 -0.270 0.000 1.218 74 F HN 0.375 nan 8.300 nan 0.000 0.480 75 N N 0.887 119.628 118.700 0.067 0.000 2.433 75 N HA 0.066 4.804 4.740 -0.002 0.000 0.270 75 N C -0.816 174.655 175.510 -0.064 0.000 1.354 75 N CA -0.122 52.914 53.050 -0.023 0.000 0.889 75 N CB 0.533 38.992 38.487 -0.047 0.000 1.285 75 N HN 0.520 nan 8.380 nan 0.000 0.503 76 E N 0.778 120.940 120.200 -0.064 0.000 2.338 76 E HA 0.051 4.399 4.350 -0.002 0.000 0.272 76 E C 1.048 177.602 176.600 -0.077 0.000 1.029 76 E CA -0.196 56.141 56.400 -0.105 0.000 0.872 76 E CB 1.623 31.217 29.700 -0.177 0.000 1.015 76 E HN 0.126 nan 8.360 nan 0.000 0.417 77 M N 2.578 122.129 119.600 -0.082 0.000 2.334 77 M HA -0.017 4.461 4.480 -0.002 0.000 0.266 77 M C -0.095 176.234 176.300 0.048 0.000 1.082 77 M CA 1.474 56.754 55.300 -0.035 0.000 1.141 77 M CB 0.415 32.980 32.600 -0.059 0.000 1.380 77 M HN 0.131 nan 8.290 nan 0.000 0.440 78 K N 0.923 121.303 120.400 -0.033 0.000 2.307 78 K HA 0.303 4.622 4.320 -0.002 0.000 0.263 78 K C -1.967 174.502 176.600 -0.219 0.000 0.973 78 K CA -1.862 54.369 56.287 -0.094 0.000 0.846 78 K CB 1.219 33.662 32.500 -0.094 0.000 1.100 78 K HN -0.058 nan 8.250 nan 0.000 0.438 79 P HA -0.270 nan 4.420 nan 0.000 0.217 79 P C 0.433 177.484 177.300 -0.415 0.000 1.148 79 P CA 1.487 64.267 63.100 -0.532 0.000 0.834 79 P CB 0.258 31.273 31.700 -1.142 0.000 0.783 80 E N -0.850 119.145 120.200 -0.342 0.000 2.320 80 E HA 0.010 4.358 4.350 -0.002 0.000 0.189 80 E C 0.455 176.945 176.600 -0.184 0.000 1.100 80 E CA 0.039 56.306 56.400 -0.222 0.000 1.009 80 E CB -0.747 28.849 29.700 -0.173 0.000 1.145 80 E HN 0.202 nan 8.360 nan 0.000 0.454 81 N N 0.425 118.988 118.700 -0.228 0.000 2.129 81 N HA 0.203 4.941 4.740 -0.002 0.000 0.222 81 N C 0.149 175.448 175.510 -0.352 0.000 1.303 81 N CA -0.191 52.721 53.050 -0.229 0.000 0.897 81 N CB 0.871 39.246 38.487 -0.186 0.000 1.093 81 N HN 0.200 nan 8.380 nan 0.000 0.501 82 I N 4.181 124.468 120.570 -0.471 0.000 2.505 82 I HA 0.084 4.252 4.170 -0.002 0.000 0.287 82 I C -1.706 173.870 176.117 -0.901 0.000 1.104 82 I CA -1.026 59.753 61.300 -0.869 0.000 1.387 82 I CB 0.716 38.013 38.000 -1.173 0.000 1.404 82 I HN -0.228 nan 8.210 nan 0.000 0.528 83 P HA -0.015 nan 4.420 nan 0.000 0.225 83 P C 0.627 177.638 177.300 -0.481 0.000 1.768 83 P CA -0.085 62.650 63.100 -0.608 0.000 0.943 83 P CB -0.184 31.206 31.700 -0.516 0.000 1.936 84 W N 1.755 122.904 121.300 -0.252 0.000 2.302 84 W HA -0.311 4.348 4.660 -0.003 0.000 0.320 84 W C 2.739 179.264 176.519 0.010 0.000 1.241 84 W CA 1.661 58.968 57.345 -0.064 0.000 1.264 84 W CB -1.378 28.067 29.460 -0.026 0.000 1.154 84 W HN 0.218 nan 8.180 nan 0.000 0.483 85 S N 0.362 116.205 115.700 0.238 0.000 2.392 85 S HA -0.284 4.184 4.470 -0.002 0.000 0.232 85 S C 1.712 176.391 174.600 0.133 0.000 1.041 85 S CA 1.525 59.818 58.200 0.154 0.000 1.026 85 S CB -0.614 62.645 63.200 0.098 0.000 0.845 85 S HN 0.229 nan 8.310 nan 0.000 0.465 86 K N 2.037 122.502 120.400 0.108 0.000 2.009 86 K HA 0.032 4.351 4.320 -0.002 0.000 0.210 86 K C 2.490 179.200 176.600 0.183 0.000 1.049 86 K CA 1.496 57.855 56.287 0.121 0.000 0.929 86 K CB -0.937 31.629 32.500 0.111 0.000 0.714 86 K HN 0.550 nan 8.250 nan 0.000 0.440 87 A N 0.096 123.094 122.820 0.298 0.000 2.168 87 A HA 0.108 4.426 4.320 -0.002 0.000 0.215 87 A C 1.337 179.044 177.584 0.205 0.000 1.152 87 A CA 1.304 53.511 52.037 0.283 0.000 0.716 87 A CB -0.362 18.899 19.000 0.434 0.000 0.794 87 A HN 0.471 nan 8.150 nan 0.000 0.465 88 G N -2.045 106.873 108.800 0.197 0.000 2.149 88 G HA2 0.110 4.069 3.960 -0.002 0.000 0.235 88 G HA3 0.110 4.069 3.960 -0.002 0.000 0.235 88 G C 0.240 175.230 174.900 0.150 0.000 1.018 88 G CA 0.294 45.481 45.100 0.145 0.000 0.728 88 G HN 1.591 nan 8.290 nan 0.000 0.508 89 A N -0.497 122.450 122.820 0.212 0.000 2.309 89 A HA 0.756 5.074 4.320 -0.002 0.000 0.290 89 A C 0.880 178.487 177.584 0.038 0.000 1.206 89 A CA 0.559 52.678 52.037 0.136 0.000 0.850 89 A CB 0.498 19.625 19.000 0.212 0.000 1.118 89 A HN 0.456 nan 8.150 nan 0.000 0.523 90 E N 1.178 121.396 120.200 0.030 0.000 2.290 90 E HA 0.065 4.414 4.350 -0.002 0.000 0.199 90 E C -0.876 175.623 176.600 -0.168 0.000 0.912 90 E CA 0.538 56.934 56.400 -0.008 0.000 0.924 90 E CB 0.248 30.023 29.700 0.125 0.000 0.901 90 E HN 0.770 nan 8.360 nan 0.000 0.487 91 Y N 1.293 121.486 120.300 -0.178 0.000 2.417 91 Y HA 0.227 4.776 4.550 -0.002 0.000 0.336 91 Y C -0.205 175.490 175.900 -0.341 0.000 0.961 91 Y CA -0.874 57.102 58.100 -0.207 0.000 1.215 91 Y CB 0.645 39.020 38.460 -0.141 0.000 1.120 91 Y HN -0.085 nan 8.280 nan 0.000 0.499 92 I N 4.578 124.904 120.570 -0.407 0.000 2.331 92 I HA 0.194 4.363 4.170 -0.002 0.000 0.292 92 I C -0.108 175.793 176.117 -0.361 0.000 0.998 92 I CA -1.040 59.895 61.300 -0.609 0.000 1.267 92 I CB 1.116 38.484 38.000 -1.053 0.000 1.386 92 I HN 0.179 nan 8.210 nan 0.000 0.476 93 V N 6.048 125.807 119.914 -0.259 0.000 2.339 93 V HA 0.156 4.274 4.120 -0.002 0.000 0.261 93 V C 0.681 176.736 176.094 -0.064 0.000 1.058 93 V CA -0.624 61.609 62.300 -0.112 0.000 0.897 93 V CB 0.502 32.294 31.823 -0.053 0.000 1.052 93 V HN 0.576 nan 8.190 nan 0.000 0.480 94 E N 3.595 123.775 120.200 -0.034 0.000 1.944 94 E HA 0.132 4.480 4.350 -0.002 0.000 0.272 94 E C 0.763 177.448 176.600 0.141 0.000 1.195 94 E CA 0.057 56.511 56.400 0.089 0.000 0.926 94 E CB 1.032 30.822 29.700 0.151 0.000 1.051 94 E HN 0.778 nan 8.360 nan 0.000 0.404 95 S N 0.721 116.518 115.700 0.161 0.000 2.741 95 S HA 0.006 4.475 4.470 -0.002 0.000 0.247 95 S C 1.246 175.932 174.600 0.143 0.000 1.050 95 S CA 0.094 58.383 58.200 0.149 0.000 1.025 95 S CB 0.073 63.356 63.200 0.139 0.000 0.897 95 S HN 0.363 nan 8.310 nan 0.000 0.508 96 T N -1.979 112.668 114.554 0.154 0.000 2.942 96 T HA 0.352 4.701 4.350 -0.002 0.000 0.265 96 T C 1.886 176.585 174.700 -0.002 0.000 1.062 96 T CA 1.218 63.373 62.100 0.092 0.000 1.139 96 T CB -0.772 68.137 68.868 0.068 0.000 0.883 96 T HN 1.348 nan 8.240 nan 0.000 0.468 97 G N 0.313 109.109 108.800 -0.007 0.000 2.175 97 G HA2 -0.315 3.643 3.960 -0.002 0.000 0.244 97 G HA3 -0.315 3.643 3.960 -0.002 0.000 0.244 97 G C 0.982 175.816 174.900 -0.110 0.000 0.982 97 G CA 0.601 45.682 45.100 -0.031 0.000 0.641 97 G HN 1.448 nan 8.290 nan 0.000 0.527 98 V N -3.598 116.149 119.914 -0.278 0.000 3.379 98 V HA 0.616 4.734 4.120 -0.002 0.000 0.249 98 V C 1.091 176.937 176.094 -0.413 0.000 1.184 98 V CA 0.720 62.761 62.300 -0.432 0.000 1.106 98 V CB -0.253 31.166 31.823 -0.673 0.000 0.826 98 V HN 0.326 nan 8.190 nan 0.000 0.465 99 F N 2.913 122.917 119.950 0.091 0.000 2.578 99 F HA 0.501 5.026 4.527 -0.002 0.000 0.314 99 F C 1.613 177.469 175.800 0.093 0.000 1.225 99 F CA -0.248 57.803 58.000 0.085 0.000 1.215 99 F CB 0.055 39.111 39.000 0.093 0.000 1.448 99 F HN 0.172 nan 8.300 nan 0.000 0.548 100 T N -3.524 111.131 114.554 0.169 0.000 3.107 100 T HA 0.061 4.409 4.350 -0.002 0.000 0.249 100 T C 0.775 175.552 174.700 0.128 0.000 1.096 100 T CA 0.368 62.548 62.100 0.134 0.000 1.012 100 T CB -0.425 68.492 68.868 0.081 0.000 0.977 100 T HN 0.309 nan 8.240 nan 0.000 0.527 101 T N -0.832 113.804 114.554 0.137 0.000 2.895 101 T HA 0.588 4.936 4.350 -0.002 0.000 0.283 101 T C 1.421 176.199 174.700 0.128 0.000 1.014 101 T CA -0.963 61.206 62.100 0.116 0.000 1.037 101 T CB 1.153 70.079 68.868 0.096 0.000 1.006 101 T HN 0.080 nan 8.240 nan 0.000 0.468 102 I N 0.610 121.252 120.570 0.120 0.000 2.145 102 I HA -0.226 3.943 4.170 -0.002 0.000 0.244 102 I C 2.849 179.046 176.117 0.134 0.000 1.075 102 I CA 1.444 62.826 61.300 0.137 0.000 1.332 102 I CB -0.403 37.670 38.000 0.122 0.000 1.033 102 I HN 0.752 nan 8.210 nan 0.000 0.410 103 E N 1.639 121.902 120.200 0.105 0.000 2.026 103 E HA -0.271 4.078 4.350 -0.002 0.000 0.206 103 E C 2.127 178.777 176.600 0.084 0.000 1.028 103 E CA 2.080 58.533 56.400 0.089 0.000 0.845 103 E CB -0.342 29.402 29.700 0.074 0.000 0.772 103 E HN 0.594 nan 8.360 nan 0.000 0.462 104 K N 0.008 120.464 120.400 0.094 0.000 2.296 104 K HA 0.122 4.441 4.320 -0.002 0.000 0.200 104 K C 1.975 178.583 176.600 0.014 0.000 1.048 104 K CA 1.040 57.368 56.287 0.068 0.000 0.966 104 K CB -0.007 32.602 32.500 0.182 0.000 0.754 104 K HN 0.024 nan 8.250 nan 0.000 0.466 105 A N 1.605 124.485 122.820 0.099 0.000 2.067 105 A HA -0.023 4.296 4.320 -0.002 0.000 0.219 105 A C 2.082 179.650 177.584 -0.027 0.000 1.158 105 A CA 1.253 53.353 52.037 0.105 0.000 0.661 105 A CB -0.434 18.663 19.000 0.162 0.000 0.801 105 A HN 0.340 nan 8.150 nan 0.000 0.452 106 S N -0.101 115.616 115.700 0.029 0.000 2.447 106 S HA 0.009 4.478 4.470 -0.002 0.000 0.233 106 S C 2.184 176.769 174.600 -0.025 0.000 1.006 106 S CA 0.799 59.069 58.200 0.117 0.000 0.957 106 S CB -0.358 63.052 63.200 0.350 0.000 0.773 106 S HN 0.795 nan 8.310 nan 0.000 0.507 107 A N 1.973 124.691 122.820 -0.170 0.000 1.927 107 A HA -0.257 4.061 4.320 -0.002 0.000 0.220 107 A C 1.749 179.195 177.584 -0.230 0.000 1.185 107 A CA 1.799 53.689 52.037 -0.245 0.000 0.639 107 A CB -1.011 17.716 19.000 -0.456 0.000 0.820 107 A HN 0.584 nan 8.150 nan 0.000 0.451 108 H N -1.723 117.233 119.070 -0.191 0.000 2.457 108 H HA -0.148 4.407 4.556 -0.002 0.000 0.297 108 H C 1.791 177.064 175.328 -0.092 0.000 1.092 108 H CA 1.628 57.615 56.048 -0.101 0.000 1.309 108 H CB -0.392 29.221 29.762 -0.249 0.000 1.382 108 H HN 0.622 nan 8.280 nan 0.000 0.535 109 F N 1.415 121.444 119.950 0.132 0.000 2.186 109 F HA -0.113 4.412 4.527 -0.002 0.000 0.299 109 F C 2.416 178.247 175.800 0.053 0.000 1.090 109 F CA 1.205 59.246 58.000 0.068 0.000 1.307 109 F CB -0.226 38.789 39.000 0.026 0.000 1.019 109 F HN 0.171 nan 8.300 nan 0.000 0.489 110 K N 0.241 120.755 120.400 0.192 0.000 2.515 110 K HA 0.059 4.378 4.320 -0.002 0.000 0.196 110 K C 1.774 178.412 176.600 0.064 0.000 1.038 110 K CA 1.360 57.704 56.287 0.095 0.000 0.967 110 K CB -0.750 31.772 32.500 0.036 0.000 0.780 110 K HN 0.175 nan 8.250 nan 0.000 0.483 111 G N -0.446 108.417 108.800 0.105 0.000 3.088 111 G HA2 0.303 4.262 3.960 -0.002 0.000 0.217 111 G HA3 0.303 4.262 3.960 -0.002 0.000 0.217 111 G C 0.871 175.859 174.900 0.145 0.000 1.159 111 G CA -0.090 45.054 45.100 0.073 0.000 0.760 111 G HN 0.583 nan 8.290 nan 0.000 0.550 112 G N -1.265 107.641 108.800 0.177 0.000 2.184 112 G HA2 0.171 4.130 3.960 -0.002 0.000 0.206 112 G HA3 0.171 4.130 3.960 -0.002 0.000 0.206 112 G C 0.511 175.514 174.900 0.172 0.000 0.995 112 G CA 0.092 45.288 45.100 0.160 0.000 0.651 112 G HN 1.216 nan 8.290 nan 0.000 0.511 113 A N -0.191 122.744 122.820 0.192 0.000 2.445 113 A HA 0.725 5.043 4.320 -0.002 0.000 0.242 113 A C 1.210 178.873 177.584 0.131 0.000 1.075 113 A CA 1.452 53.507 52.037 0.031 0.000 0.777 113 A CB 0.729 19.616 19.000 -0.190 0.000 1.013 113 A HN 0.367 nan 8.150 nan 0.000 0.493 114 K N 0.314 120.692 120.400 -0.038 0.000 2.108 114 K HA 0.150 4.469 4.320 -0.002 0.000 0.204 114 K C 0.169 176.764 176.600 -0.008 0.000 1.036 114 K CA 1.305 57.552 56.287 -0.067 0.000 0.965 114 K CB 0.121 32.462 32.500 -0.264 0.000 0.804 114 K HN 0.603 nan 8.250 nan 0.000 0.454 115 K N -0.130 120.087 120.400 -0.305 0.000 2.400 115 K HA 0.466 4.785 4.320 -0.002 0.000 0.246 115 K C -1.275 175.207 176.600 -0.196 0.000 0.995 115 K CA -0.945 55.243 56.287 -0.165 0.000 0.840 115 K CB 2.364 34.613 32.500 -0.417 0.000 1.293 115 K HN -0.153 nan 8.250 nan 0.000 0.445 116 V N 2.352 122.223 119.914 -0.070 0.000 2.577 116 V HA 0.431 4.550 4.120 -0.002 0.000 0.303 116 V C -0.817 175.266 176.094 -0.019 0.000 1.042 116 V CA -0.896 61.316 62.300 -0.147 0.000 0.872 116 V CB 1.714 33.414 31.823 -0.204 0.000 0.998 116 V HN 0.540 nan 8.190 nan 0.000 0.423 117 I N 5.723 126.270 120.570 -0.038 0.000 2.354 117 I HA 0.447 4.616 4.170 -0.002 0.000 0.286 117 I C -0.389 175.750 176.117 0.037 0.000 1.007 117 I CA -0.207 61.105 61.300 0.019 0.000 1.167 117 I CB 1.450 39.447 38.000 -0.005 0.000 1.320 117 I HN 0.357 nan 8.210 nan 0.000 0.458 118 I N 5.281 125.906 120.570 0.091 0.000 2.337 118 I HA 0.105 4.274 4.170 -0.002 0.000 0.291 118 I C 0.952 177.155 176.117 0.143 0.000 1.046 118 I CA 0.190 61.561 61.300 0.119 0.000 1.324 118 I CB 0.934 39.016 38.000 0.137 0.000 1.409 118 I HN 0.628 nan 8.210 nan 0.000 0.494 119 S N 5.389 121.185 115.700 0.159 0.000 3.456 119 S HA 0.756 5.225 4.470 -0.002 0.000 0.229 119 S C 0.154 174.942 174.600 0.314 0.000 1.416 119 S CA -0.139 58.221 58.200 0.267 0.000 1.197 119 S CB -0.447 62.904 63.200 0.252 0.000 1.201 119 S HN 0.799 nan 8.310 nan 0.000 0.479 120 A N 0.912 123.868 122.820 0.227 0.000 2.567 120 A HA 0.728 5.046 4.320 -0.002 0.000 0.291 120 A C -3.367 174.280 177.584 0.105 0.000 1.048 120 A CA -1.466 50.645 52.037 0.124 0.000 0.661 120 A CB 0.048 19.094 19.000 0.076 0.000 1.288 120 A HN 0.326 nan 8.150 nan 0.000 0.424 121 P HA 0.337 nan 4.420 nan 0.000 0.269 121 P C -0.335 176.998 177.300 0.055 0.000 1.215 121 P CA 0.254 63.383 63.100 0.049 0.000 0.780 121 P CB 0.942 32.652 31.700 0.016 0.000 0.898 122 S N 0.867 116.599 115.700 0.054 0.000 2.548 122 S HA 0.615 5.084 4.470 -0.002 0.000 0.286 122 S C 0.771 175.395 174.600 0.040 0.000 1.098 122 S CA -0.244 57.992 58.200 0.059 0.000 0.930 122 S CB 1.146 64.395 63.200 0.082 0.000 1.070 122 S HN 0.324 nan 8.310 nan 0.000 0.480 123 A N 2.167 125.011 122.820 0.040 0.000 2.067 123 A HA 0.116 4.434 4.320 -0.002 0.000 0.217 123 A C 1.114 178.715 177.584 0.029 0.000 1.156 123 A CA 1.558 53.612 52.037 0.028 0.000 0.683 123 A CB -0.343 18.674 19.000 0.028 0.000 0.808 123 A HN 0.903 nan 8.150 nan 0.000 0.455 124 D N -2.074 118.352 120.400 0.043 0.000 2.453 124 D HA 0.347 4.985 4.640 -0.002 0.000 0.256 124 D C 0.499 176.833 176.300 0.057 0.000 1.152 124 D CA 0.483 54.508 54.000 0.043 0.000 0.818 124 D CB -0.618 40.210 40.800 0.047 0.000 1.259 124 D HN 0.266 nan 8.370 nan 0.000 0.531 125 A N 1.265 124.130 122.820 0.075 0.000 2.354 125 A HA 0.580 4.899 4.320 -0.002 0.000 0.269 125 A C -2.440 175.195 177.584 0.085 0.000 1.109 125 A CA -1.166 50.934 52.037 0.104 0.000 0.800 125 A CB 0.041 19.122 19.000 0.134 0.000 1.045 125 A HN -0.059 nan 8.150 nan 0.000 0.489 126 P HA 0.109 nan 4.420 nan 0.000 0.263 126 P C -0.481 176.786 177.300 -0.055 0.000 1.195 126 P CA 0.730 63.833 63.100 0.005 0.000 0.762 126 P CB 0.268 32.067 31.700 0.165 0.000 0.799 127 M N 3.702 123.149 119.600 -0.256 0.000 2.238 127 M HA 0.442 4.920 4.480 -0.002 0.000 0.350 127 M C -0.600 175.426 176.300 -0.457 0.000 1.138 127 M CA -0.160 55.036 55.300 -0.174 0.000 1.040 127 M CB 0.624 33.174 32.600 -0.083 0.000 1.639 127 M HN 0.214 nan 8.290 nan 0.000 0.451 128 F N 1.576 121.556 119.950 0.050 0.000 2.579 128 F HA 0.731 5.257 4.527 -0.003 0.000 0.324 128 F C -0.473 175.333 175.800 0.011 0.000 1.058 128 F CA -0.922 57.095 58.000 0.028 0.000 0.944 128 F CB 1.810 40.822 39.000 0.019 0.000 1.245 128 F HN 0.093 nan 8.300 nan 0.000 0.477 129 V N 1.427 121.447 119.914 0.177 0.000 2.509 129 V HA 0.171 4.290 4.120 -0.002 0.000 0.289 129 V C -0.706 175.421 176.094 0.055 0.000 1.026 129 V CA -1.162 61.191 62.300 0.089 0.000 0.872 129 V CB 1.361 33.212 31.823 0.046 0.000 1.017 129 V HN 0.916 nan 8.190 nan 0.000 0.436 130 C N 4.234 123.542 119.300 0.014 0.000 2.465 130 C HA 0.405 4.864 4.460 -0.002 0.000 0.402 130 C C 1.814 176.787 174.990 -0.029 0.000 1.448 130 C CA 1.477 60.470 59.018 -0.041 0.000 1.589 130 C CB -0.848 26.854 27.740 -0.064 0.000 2.535 130 C HN 1.452 nan 8.230 nan 0.000 0.600 131 G N 2.155 110.927 108.800 -0.046 0.000 2.241 131 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.244 131 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.244 131 G C 0.427 175.319 174.900 -0.012 0.000 0.998 131 G CA 0.398 45.481 45.100 -0.029 0.000 0.621 131 G HN 0.631 nan 8.290 nan 0.000 0.519 132 V N 0.952 120.867 119.914 0.002 0.000 2.743 132 V HA 0.233 4.352 4.120 -0.002 0.000 0.237 132 V C 1.400 177.511 176.094 0.028 0.000 1.113 132 V CA 1.741 64.049 62.300 0.013 0.000 1.141 132 V CB 0.239 32.069 31.823 0.013 0.000 0.873 132 V HN 0.724 nan 8.190 nan 0.000 0.486 133 N N -0.437 118.298 118.700 0.059 0.000 2.466 133 N HA 0.173 4.912 4.740 -0.002 0.000 0.272 133 N C 0.667 176.316 175.510 0.230 0.000 1.455 133 N CA -0.086 53.023 53.050 0.098 0.000 0.875 133 N CB -0.123 38.389 38.487 0.042 0.000 1.372 133 N HN 0.349 nan 8.380 nan 0.000 0.492 134 L N 0.662 121.966 121.223 0.135 0.000 2.362 134 L HA -0.047 4.292 4.340 -0.002 0.000 0.219 134 L C 2.026 178.998 176.870 0.170 0.000 1.134 134 L CA 0.958 55.841 54.840 0.073 0.000 0.807 134 L CB -0.059 41.766 42.059 -0.391 0.000 0.927 134 L HN 0.269 nan 8.230 nan 0.000 0.447 135 E N 0.541 120.834 120.200 0.154 0.000 2.338 135 E HA -0.264 4.085 4.350 -0.002 0.000 0.197 135 E C 1.739 178.470 176.600 0.219 0.000 1.007 135 E CA 0.676 57.178 56.400 0.170 0.000 0.849 135 E CB -0.253 29.507 29.700 0.101 0.000 0.774 135 E HN 0.465 nan 8.360 nan 0.000 0.506 136 K N 0.549 121.128 120.400 0.298 0.000 2.432 136 K HA -0.082 4.236 4.320 -0.002 0.000 0.196 136 K C 0.128 176.978 176.600 0.417 0.000 1.038 136 K CA -0.155 56.315 56.287 0.304 0.000 0.986 136 K CB -0.030 32.620 32.500 0.250 0.000 0.782 136 K HN 0.037 nan 8.250 nan 0.000 0.485 137 Y N 1.723 122.238 120.300 0.359 0.000 2.411 137 Y HA 0.081 4.630 4.550 -0.002 0.000 0.333 137 Y C -0.423 175.534 175.900 0.093 0.000 1.186 137 Y CA -0.033 58.163 58.100 0.162 0.000 1.381 137 Y CB 0.723 39.077 38.460 -0.177 0.000 1.273 137 Y HN 0.076 nan 8.280 nan 0.000 0.546 138 S N 3.655 118.800 115.700 -0.924 0.000 2.546 138 S HA 0.369 4.838 4.470 -0.002 0.000 0.274 138 S C 0.063 174.138 174.600 -0.875 0.000 1.121 138 S CA -1.053 56.742 58.200 -0.676 0.000 0.887 138 S CB 2.050 65.089 63.200 -0.269 0.000 1.094 138 S HN 0.736 nan 8.310 nan 0.000 0.474 139 K N 1.487 121.619 120.400 -0.447 0.000 2.127 139 K HA -0.206 4.112 4.320 -0.002 0.000 0.208 139 K C 1.411 177.909 176.600 -0.169 0.000 1.047 139 K CA 2.018 58.173 56.287 -0.220 0.000 0.927 139 K CB -0.576 31.874 32.500 -0.083 0.000 0.716 139 K HN 0.844 nan 8.250 nan 0.000 0.450 140 D N 0.939 121.238 120.400 -0.169 0.000 2.351 140 D HA -0.173 4.465 4.640 -0.002 0.000 0.216 140 D C 0.440 176.690 176.300 -0.084 0.000 0.968 140 D CA 0.614 54.548 54.000 -0.109 0.000 0.899 140 D CB -0.143 40.604 40.800 -0.089 0.000 0.907 140 D HN 0.277 nan 8.370 nan 0.000 0.514 141 M N 1.061 120.597 119.600 -0.105 0.000 2.194 141 M HA 0.114 4.592 4.480 -0.002 0.000 0.347 141 M C 0.983 177.341 176.300 0.096 0.000 1.439 141 M CA -0.222 55.091 55.300 0.022 0.000 1.131 141 M CB 1.405 34.053 32.600 0.080 0.000 1.733 141 M HN -0.267 nan 8.290 nan 0.000 0.467 142 K N 2.014 122.469 120.400 0.092 0.000 2.323 142 K HA 0.228 4.546 4.320 -0.002 0.000 0.197 142 K C -0.037 176.760 176.600 0.327 0.000 1.043 142 K CA 0.578 56.948 56.287 0.138 0.000 0.997 142 K CB 0.573 33.031 32.500 -0.070 0.000 0.807 142 K HN 0.444 nan 8.250 nan 0.000 0.497 143 V N 2.264 122.341 119.914 0.273 0.000 2.569 143 V HA 0.270 4.389 4.120 -0.002 0.000 0.301 143 V C -0.404 175.832 176.094 0.237 0.000 1.044 143 V CA -1.023 61.428 62.300 0.251 0.000 0.874 143 V CB 1.978 33.952 31.823 0.253 0.000 1.002 143 V HN 0.001 nan 8.190 nan 0.000 0.424 144 V N 1.876 121.927 119.914 0.228 0.000 3.155 144 V HA 0.968 5.086 4.120 -0.002 0.000 0.313 144 V C -0.371 175.866 176.094 0.237 0.000 1.162 144 V CA -0.679 61.800 62.300 0.298 0.000 1.048 144 V CB 2.261 34.299 31.823 0.358 0.000 1.092 144 V HN 0.794 nan 8.190 nan 0.000 0.447 145 S N 0.175 116.044 115.700 0.281 0.000 2.526 145 S HA 0.445 4.914 4.470 -0.002 0.000 0.293 145 S C 0.022 174.765 174.600 0.237 0.000 1.092 145 S CA -0.546 57.779 58.200 0.208 0.000 0.980 145 S CB 1.512 64.804 63.200 0.153 0.000 1.048 145 S HN 1.002 nan 8.310 nan 0.000 0.483 146 N N 2.470 121.287 118.700 0.196 0.000 2.295 146 N HA 0.344 5.082 4.740 -0.002 0.000 0.221 146 N C 0.623 176.289 175.510 0.260 0.000 1.129 146 N CA 0.430 53.588 53.050 0.181 0.000 0.836 146 N CB -0.059 38.447 38.487 0.032 0.000 1.040 146 N HN 0.904 nan 8.380 nan 0.000 0.494 147 A N 0.365 123.308 122.820 0.206 0.000 6.082 147 A HA -0.240 4.078 4.320 -0.002 0.000 0.269 147 A C 0.194 177.887 177.584 0.183 0.000 2.078 147 A CA 0.777 52.906 52.037 0.154 0.000 0.711 147 A CB -1.792 17.275 19.000 0.112 0.000 1.114 147 A HN 0.562 nan 8.150 nan 0.000 0.371 148 S N -1.670 114.064 115.700 0.058 0.000 2.704 148 S HA 0.521 4.990 4.470 -0.002 0.000 0.305 148 S C 1.406 175.892 174.600 -0.189 0.000 1.107 148 S CA 0.221 58.337 58.200 -0.141 0.000 0.993 148 S CB 0.961 64.099 63.200 -0.104 0.000 1.110 148 S HN 2.436 nan 8.310 nan 0.000 0.534 149 C N -0.022 119.018 119.300 -0.434 0.000 2.413 149 C HA -0.038 4.420 4.460 -0.002 0.000 0.277 149 C C 2.374 177.326 174.990 -0.065 0.000 1.265 149 C CA 1.339 60.270 59.018 -0.144 0.000 1.752 149 C CB -2.289 25.436 27.740 -0.025 0.000 1.998 149 C HN 0.893 nan 8.230 nan 0.000 0.489 150 T N 0.994 115.505 114.554 -0.071 0.000 2.857 150 T HA -0.078 4.271 4.350 -0.002 0.000 0.266 150 T C 1.885 176.448 174.700 -0.229 0.000 1.048 150 T CA 2.110 64.069 62.100 -0.235 0.000 1.139 150 T CB -0.617 68.250 68.868 -0.002 0.000 0.874 150 T HN 0.680 nan 8.240 nan 0.000 0.455 151 T N 2.590 117.081 114.554 -0.105 0.000 2.720 151 T HA -0.102 4.247 4.350 -0.002 0.000 0.268 151 T C 1.954 176.614 174.700 -0.067 0.000 1.037 151 T CA 0.845 62.904 62.100 -0.068 0.000 1.144 151 T CB -0.354 68.503 68.868 -0.020 0.000 0.864 151 T HN 0.361 nan 8.240 nan 0.000 0.444 152 N N 0.292 118.971 118.700 -0.035 0.000 2.364 152 N HA -0.085 4.653 4.740 -0.002 0.000 0.183 152 N C 2.035 177.494 175.510 -0.086 0.000 1.022 152 N CA 0.762 53.810 53.050 -0.002 0.000 0.883 152 N CB -0.224 38.334 38.487 0.118 0.000 0.965 152 N HN 0.418 nan 8.380 nan 0.000 0.438 153 C N 0.080 119.230 119.300 -0.251 0.000 2.519 153 C HA 0.207 4.666 4.460 -0.002 0.000 0.281 153 C C 2.598 177.479 174.990 -0.182 0.000 1.331 153 C CA -0.261 58.567 59.018 -0.316 0.000 1.725 153 C CB -1.077 26.153 27.740 -0.850 0.000 2.079 153 C HN 0.349 nan 8.230 nan 0.000 0.496 154 L N 1.269 122.386 121.223 -0.176 0.000 2.005 154 L HA 0.024 4.363 4.340 -0.002 0.000 0.207 154 L C 2.937 179.779 176.870 -0.047 0.000 1.072 154 L CA 1.876 56.660 54.840 -0.093 0.000 0.744 154 L CB -0.869 41.137 42.059 -0.088 0.000 0.895 154 L HN 0.444 nan 8.230 nan 0.000 0.433 155 A N 0.678 123.471 122.820 -0.045 0.000 1.884 155 A HA -0.211 4.107 4.320 -0.002 0.000 0.219 155 A C -0.162 177.418 177.584 -0.006 0.000 1.197 155 A CA 2.210 54.233 52.037 -0.023 0.000 0.637 155 A CB -2.017 16.973 19.000 -0.018 0.000 0.827 155 A HN 0.364 nan 8.150 nan 0.000 0.450 156 P HA -0.123 nan 4.420 nan 0.000 0.215 156 P C 1.683 178.994 177.300 0.018 0.000 1.157 156 P CA 1.540 64.645 63.100 0.009 0.000 0.874 156 P CB -0.151 31.558 31.700 0.015 0.000 0.790 157 V N -0.023 119.909 119.914 0.030 0.000 2.343 157 V HA -0.268 3.851 4.120 -0.002 0.000 0.247 157 V C 2.443 178.568 176.094 0.052 0.000 1.051 157 V CA 2.292 64.626 62.300 0.056 0.000 1.036 157 V CB -1.725 30.152 31.823 0.091 0.000 0.654 157 V HN 0.102 nan 8.190 nan 0.000 0.451 158 A N -0.207 122.634 122.820 0.036 0.000 1.877 158 A HA -0.272 4.047 4.320 -0.002 0.000 0.216 158 A C 2.346 179.969 177.584 0.065 0.000 1.186 158 A CA 2.200 54.261 52.037 0.041 0.000 0.620 158 A CB -0.527 18.474 19.000 0.003 0.000 0.822 158 A HN 0.531 nan 8.150 nan 0.000 0.443 159 K N -0.152 120.275 120.400 0.044 0.000 2.020 159 K HA -0.148 4.171 4.320 -0.002 0.000 0.212 159 K C 1.857 178.480 176.600 0.039 0.000 1.050 159 K CA 1.984 58.303 56.287 0.053 0.000 0.929 159 K CB -0.389 32.125 32.500 0.023 0.000 0.714 159 K HN 0.228 nan 8.250 nan 0.000 0.443 160 V N 1.909 121.829 119.914 0.010 0.000 2.295 160 V HA -0.272 3.847 4.120 -0.002 0.000 0.246 160 V C 2.462 178.544 176.094 -0.020 0.000 1.049 160 V CA 1.752 64.032 62.300 -0.032 0.000 1.024 160 V CB -0.400 31.394 31.823 -0.049 0.000 0.648 160 V HN 0.338 nan 8.190 nan 0.000 0.447 161 L N -0.755 120.513 121.223 0.075 0.000 2.012 161 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 161 L C 2.642 179.613 176.870 0.167 0.000 1.073 161 L CA 2.105 57.062 54.840 0.196 0.000 0.748 161 L CB -0.765 41.419 42.059 0.207 0.000 0.891 161 L HN 0.441 nan 8.230 nan 0.000 0.431 162 H N 0.374 119.459 119.070 0.026 0.000 2.293 162 H HA -0.173 4.381 4.556 -0.003 0.000 0.300 162 H C 2.144 177.439 175.328 -0.055 0.000 1.082 162 H CA 1.942 57.993 56.048 0.006 0.000 1.308 162 H CB 0.059 29.822 29.762 0.001 0.000 1.375 162 H HN 0.279 nan 8.280 nan 0.000 0.495 163 E N -0.520 119.579 120.200 -0.168 0.000 2.160 163 E HA -0.156 4.192 4.350 -0.002 0.000 0.195 163 E C 1.873 178.271 176.600 -0.336 0.000 0.991 163 E CA 1.001 57.246 56.400 -0.258 0.000 0.810 163 E CB 0.079 29.684 29.700 -0.158 0.000 0.742 163 E HN 0.547 nan 8.360 nan 0.000 0.466 164 N N -0.736 117.686 118.700 -0.463 0.000 2.305 164 N HA 0.002 4.741 4.740 -0.002 0.000 0.179 164 N C 0.979 175.907 175.510 -0.970 0.000 1.019 164 N CA 0.900 53.439 53.050 -0.853 0.000 0.869 164 N CB 0.303 37.983 38.487 -1.345 0.000 1.000 164 N HN 0.140 nan 8.380 nan 0.000 0.431 165 F N 0.186 120.108 119.950 -0.047 0.000 2.817 165 F HA 0.305 4.831 4.527 -0.002 0.000 0.333 165 F C -0.177 175.620 175.800 -0.005 0.000 1.085 165 F CA -0.430 57.559 58.000 -0.019 0.000 1.170 165 F CB 0.488 39.493 39.000 0.008 0.000 1.066 165 F HN -0.173 nan 8.300 nan 0.000 0.564 166 E N 2.102 122.345 120.200 0.071 0.000 7.494 166 E HA -0.188 4.161 4.350 -0.002 0.000 0.356 166 E C -0.979 175.804 176.600 0.304 0.000 0.670 166 E CA -0.096 56.375 56.400 0.120 0.000 1.219 166 E CB -0.356 29.367 29.700 0.039 0.000 0.933 166 E HN 0.366 nan 8.360 nan 0.000 0.264 167 I N 6.246 127.104 120.570 0.480 0.000 2.337 167 I HA 0.041 4.209 4.170 -0.002 0.000 0.291 167 I C 1.573 177.776 176.117 0.143 0.000 1.046 167 I CA -0.517 60.915 61.300 0.221 0.000 1.324 167 I CB 1.110 39.173 38.000 0.106 0.000 1.409 167 I HN 0.447 nan 8.210 nan 0.000 0.494 168 V N 6.009 125.997 119.914 0.123 0.000 2.302 168 V HA -0.066 4.052 4.120 -0.002 0.000 0.243 168 V C 0.581 176.712 176.094 0.062 0.000 1.036 168 V CA 1.365 63.720 62.300 0.092 0.000 1.020 168 V CB -0.463 31.417 31.823 0.095 0.000 0.657 168 V HN 0.888 nan 8.190 nan 0.000 0.453 169 E N -1.363 118.879 120.200 0.070 0.000 2.390 169 E HA 0.621 4.969 4.350 -0.002 0.000 0.280 169 E C -0.627 176.007 176.600 0.058 0.000 0.992 169 E CA -0.589 55.842 56.400 0.053 0.000 0.790 169 E CB 2.008 31.744 29.700 0.060 0.000 1.248 169 E HN 0.184 nan 8.360 nan 0.000 0.447 170 G N 1.232 110.051 108.800 0.031 0.000 2.742 170 G HA2 0.560 4.518 3.960 -0.002 0.000 0.296 170 G HA3 0.560 4.518 3.960 -0.002 0.000 0.296 170 G C -1.575 173.328 174.900 0.006 0.000 1.436 170 G CA -0.808 44.303 45.100 0.018 0.000 0.928 170 G HN 0.341 nan 8.290 nan 0.000 0.520 171 L N 2.111 123.334 121.223 -0.000 0.000 2.341 171 L HA 0.668 5.006 4.340 -0.002 0.000 0.278 171 L C 0.036 176.893 176.870 -0.021 0.000 1.005 171 L CA -0.758 54.078 54.840 -0.006 0.000 0.818 171 L CB 2.233 44.299 42.059 0.011 0.000 1.259 171 L HN 0.487 nan 8.230 nan 0.000 0.418 172 M N 2.582 122.166 119.600 -0.026 0.000 2.456 172 M HA 0.537 5.016 4.480 -0.002 0.000 0.324 172 M C -1.377 174.905 176.300 -0.031 0.000 1.124 172 M CA -0.075 55.208 55.300 -0.029 0.000 0.959 172 M CB 2.081 34.662 32.600 -0.031 0.000 1.692 172 M HN 0.502 nan 8.290 nan 0.000 0.444 173 T N 2.349 116.893 114.554 -0.017 0.000 2.848 173 T HA 0.410 4.759 4.350 -0.002 0.000 0.285 173 T C -0.904 173.812 174.700 0.027 0.000 0.995 173 T CA -0.394 61.704 62.100 -0.005 0.000 0.970 173 T CB 1.624 70.521 68.868 0.049 0.000 0.976 173 T HN 0.711 nan 8.240 nan 0.000 0.441 174 T N 2.531 117.112 114.554 0.046 0.000 2.786 174 T HA 0.491 4.839 4.350 -0.002 0.000 0.283 174 T C -0.529 174.267 174.700 0.161 0.000 0.992 174 T CA -0.521 61.645 62.100 0.110 0.000 0.954 174 T CB 0.382 69.350 68.868 0.168 0.000 0.934 174 T HN 0.319 nan 8.240 nan 0.000 0.440 175 V N 7.617 127.615 119.914 0.139 0.000 2.339 175 V HA 0.291 4.409 4.120 -0.002 0.000 0.261 175 V C 0.526 176.696 176.094 0.127 0.000 1.058 175 V CA -0.704 61.693 62.300 0.162 0.000 0.897 175 V CB -0.186 31.683 31.823 0.078 0.000 1.052 175 V HN 0.811 nan 8.190 nan 0.000 0.480 176 H N 3.469 122.581 119.070 0.069 0.000 2.467 176 H HA 0.664 5.219 4.556 -0.002 0.000 0.331 176 H C 0.215 175.556 175.328 0.021 0.000 1.120 176 H CA -0.054 56.011 56.048 0.029 0.000 1.270 176 H CB 2.060 31.851 29.762 0.048 0.000 1.466 176 H HN 0.678 nan 8.280 nan 0.000 0.504 177 A N 3.394 126.173 122.820 -0.069 0.000 2.327 177 A HA 0.295 4.613 4.320 -0.002 0.000 0.255 177 A C 0.415 178.124 177.584 0.208 0.000 1.099 177 A CA -0.111 51.945 52.037 0.031 0.000 0.801 177 A CB -0.141 18.808 19.000 -0.083 0.000 1.062 177 A HN 0.592 nan 8.150 nan 0.000 0.496 178 V N -0.574 119.411 119.914 0.118 0.000 2.999 178 V HA 0.521 4.639 4.120 -0.002 0.000 0.307 178 V C 0.506 176.674 176.094 0.124 0.000 1.084 178 V CA 0.240 62.608 62.300 0.112 0.000 1.155 178 V CB 0.200 32.061 31.823 0.063 0.000 0.975 178 V HN 1.259 nan 8.190 nan 0.000 0.490 179 T N 0.442 115.051 114.554 0.092 0.000 2.949 179 T HA 0.742 5.090 4.350 -0.002 0.000 0.287 179 T C 0.969 175.697 174.700 0.047 0.000 1.034 179 T CA -0.301 61.845 62.100 0.075 0.000 1.018 179 T CB 1.732 70.617 68.868 0.029 0.000 1.135 179 T HN 1.363 nan 8.240 nan 0.000 0.532 180 A N 0.674 123.519 122.820 0.042 0.000 2.121 180 A HA 0.076 4.395 4.320 -0.002 0.000 0.218 180 A C 2.156 179.752 177.584 0.021 0.000 1.154 180 A CA 1.508 53.565 52.037 0.033 0.000 0.679 180 A CB -1.353 17.667 19.000 0.033 0.000 0.795 180 A HN 1.078 nan 8.150 nan 0.000 0.458 181 T N -2.326 112.236 114.554 0.014 0.000 3.169 181 T HA 0.198 4.547 4.350 -0.002 0.000 0.250 181 T C 0.656 175.362 174.700 0.011 0.000 1.111 181 T CA -0.095 62.009 62.100 0.007 0.000 1.010 181 T CB -0.137 68.729 68.868 -0.004 0.000 0.984 181 T HN 0.563 nan 8.240 nan 0.000 0.537 182 Q N 0.757 120.568 119.800 0.017 0.000 2.169 182 Q HA 0.502 4.841 4.340 -0.002 0.000 0.234 182 Q C -0.477 175.535 176.000 0.020 0.000 0.980 182 Q CA -1.053 54.762 55.803 0.021 0.000 0.941 182 Q CB 0.900 29.654 28.738 0.028 0.000 1.199 182 Q HN 0.083 nan 8.270 nan 0.000 0.496 183 K N 0.943 121.355 120.400 0.019 0.000 2.207 183 K HA 0.199 4.517 4.320 -0.002 0.000 0.255 183 K C 0.782 177.391 176.600 0.015 0.000 0.941 183 K CA -0.258 56.038 56.287 0.014 0.000 0.825 183 K CB 1.551 34.056 32.500 0.008 0.000 1.119 183 K HN 0.799 nan 8.250 nan 0.000 0.430 184 T N -2.193 112.369 114.554 0.013 0.000 2.867 184 T HA -0.036 4.312 4.350 -0.002 0.000 0.268 184 T C 1.130 175.835 174.700 0.008 0.000 1.057 184 T CA 0.834 62.941 62.100 0.012 0.000 1.136 184 T CB -0.355 68.520 68.868 0.012 0.000 0.874 184 T HN 0.435 nan 8.240 nan 0.000 0.466 185 V N -2.517 117.400 119.914 0.005 0.000 3.147 185 V HA 0.536 4.654 4.120 -0.002 0.000 0.306 185 V C -1.624 174.468 176.094 -0.004 0.000 1.209 185 V CA -1.700 60.600 62.300 0.000 0.000 1.023 185 V CB 1.629 33.451 31.823 -0.002 0.000 1.059 185 V HN -0.069 nan 8.190 nan 0.000 0.435 186 D N 2.101 122.495 120.400 -0.009 0.000 2.661 186 D HA 0.443 5.081 4.640 -0.002 0.000 0.244 186 D C 0.443 176.727 176.300 -0.027 0.000 1.196 186 D CA 2.061 56.050 54.000 -0.019 0.000 0.881 186 D CB 0.540 41.325 40.800 -0.025 0.000 1.141 186 D HN 1.197 nan 8.370 nan 0.000 0.530 187 G N 1.930 110.712 108.800 -0.030 0.000 2.727 187 G HA2 0.566 4.524 3.960 -0.002 0.000 0.289 187 G HA3 0.566 4.524 3.960 -0.002 0.000 0.289 187 G C -2.888 171.983 174.900 -0.049 0.000 1.418 187 G CA -1.143 43.935 45.100 -0.035 0.000 0.818 187 G HN 0.180 nan 8.290 nan 0.000 0.486 188 P HA 0.274 nan 4.420 nan 0.000 0.268 188 P C -0.455 176.835 177.300 -0.017 0.000 1.282 188 P CA 0.183 63.251 63.100 -0.054 0.000 0.880 188 P CB 1.229 32.903 31.700 -0.044 0.000 0.971 189 S N 2.353 118.052 115.700 -0.002 0.000 2.060 189 S HA 0.442 4.911 4.470 -0.002 0.000 0.156 189 S C 1.417 176.118 174.600 0.169 0.000 1.690 189 S CA -0.167 58.073 58.200 0.066 0.000 1.238 189 S CB -0.218 63.025 63.200 0.072 0.000 1.150 189 S HN 0.381 nan 8.310 nan 0.000 0.437 190 A N 3.079 125.993 122.820 0.157 0.000 1.986 190 A HA -0.172 4.146 4.320 -0.002 0.000 0.220 190 A C 1.919 179.690 177.584 0.312 0.000 1.171 190 A CA 1.810 54.024 52.037 0.295 0.000 0.640 190 A CB -0.282 18.823 19.000 0.174 0.000 0.811 190 A HN 0.730 nan 8.150 nan 0.000 0.451 191 K N -0.939 119.563 120.400 0.170 0.000 2.076 191 K HA 0.015 4.334 4.320 -0.002 0.000 0.204 191 K C 0.170 176.812 176.600 0.068 0.000 1.051 191 K CA 1.111 57.448 56.287 0.084 0.000 0.949 191 K CB 0.110 32.638 32.500 0.047 0.000 0.726 191 K HN 0.327 nan 8.250 nan 0.000 0.443 192 D N -0.764 119.713 120.400 0.128 0.000 2.375 192 D HA 0.070 4.709 4.640 -0.002 0.000 0.259 192 D C -0.158 176.287 176.300 0.243 0.000 1.235 192 D CA -0.650 53.417 54.000 0.112 0.000 0.924 192 D CB 0.166 40.999 40.800 0.055 0.000 1.143 192 D HN -0.025 nan 8.370 nan 0.000 0.529 193 W N 2.695 123.990 121.300 -0.008 0.000 2.318 193 W HA -0.124 4.535 4.660 -0.003 0.000 0.313 193 W C 1.984 178.503 176.519 0.000 0.000 1.221 193 W CA 0.771 58.114 57.345 -0.003 0.000 1.266 193 W CB -0.451 29.008 29.460 -0.002 0.000 1.150 193 W HN 0.439 nan 8.180 nan 0.000 0.496 194 R N -0.926 119.717 120.500 0.237 0.000 2.115 194 R HA -0.029 4.310 4.340 -0.002 0.000 0.230 194 R C 2.369 178.727 176.300 0.096 0.000 1.111 194 R CA 1.288 57.472 56.100 0.139 0.000 0.976 194 R CB -1.201 29.162 30.300 0.104 0.000 0.870 194 R HN 0.233 nan 8.270 nan 0.000 0.445 195 G N 0.354 109.208 108.800 0.091 0.000 2.559 195 G HA2 -0.142 3.816 3.960 -0.002 0.000 0.216 195 G HA3 -0.142 3.816 3.960 -0.002 0.000 0.216 195 G C 1.170 176.100 174.900 0.050 0.000 1.126 195 G CA 0.644 45.779 45.100 0.059 0.000 0.778 195 G HN 0.442 nan 8.290 nan 0.000 0.543 196 G N -0.260 108.573 108.800 0.055 0.000 3.088 196 G HA2 0.154 4.112 3.960 -0.002 0.000 0.217 196 G HA3 0.154 4.112 3.960 -0.002 0.000 0.217 196 G C 0.724 175.632 174.900 0.013 0.000 1.159 196 G CA -0.542 44.573 45.100 0.025 0.000 0.760 196 G HN 0.114 nan 8.290 nan 0.000 0.550 197 R N 0.882 121.397 120.500 0.026 0.000 2.441 197 R HA 0.295 4.633 4.340 -0.002 0.000 0.284 197 R C 0.812 177.124 176.300 0.019 0.000 1.070 197 R CA -0.727 55.385 56.100 0.019 0.000 1.047 197 R CB 0.378 30.697 30.300 0.032 0.000 1.016 197 R HN 0.079 nan 8.270 nan 0.000 0.477 198 G N 1.259 110.066 108.800 0.012 0.000 2.215 198 G HA2 0.009 3.968 3.960 -0.002 0.000 0.266 198 G HA3 0.009 3.968 3.960 -0.002 0.000 0.266 198 G C 1.014 175.925 174.900 0.020 0.000 0.831 198 G CA 0.477 45.585 45.100 0.012 0.000 1.010 198 G HN 0.718 nan 8.290 nan 0.000 0.346 199 A N 3.050 125.883 122.820 0.022 0.000 2.066 199 A HA 0.294 4.612 4.320 -0.002 0.000 0.218 199 A C 2.559 180.158 177.584 0.026 0.000 1.157 199 A CA 1.851 53.905 52.037 0.029 0.000 0.670 199 A CB -0.035 18.984 19.000 0.032 0.000 0.804 199 A HN 1.370 nan 8.150 nan 0.000 0.453 200 A N -0.402 122.429 122.820 0.018 0.000 2.208 200 A HA 0.088 4.407 4.320 -0.002 0.000 0.209 200 A C 1.704 179.294 177.584 0.011 0.000 1.161 200 A CA 1.002 53.047 52.037 0.014 0.000 0.782 200 A CB -0.254 18.752 19.000 0.010 0.000 0.816 200 A HN 0.724 nan 8.150 nan 0.000 0.477 201 Q N -1.436 118.372 119.800 0.012 0.000 2.140 201 Q HA 0.288 4.627 4.340 -0.002 0.000 0.227 201 Q C -0.494 175.512 176.000 0.011 0.000 0.798 201 Q CA -0.400 55.408 55.803 0.008 0.000 0.987 201 Q CB 0.346 29.087 28.738 0.006 0.000 1.161 201 Q HN 0.366 nan 8.270 nan 0.000 0.480 202 N N 1.047 119.758 118.700 0.019 0.000 2.328 202 N HA 0.500 5.239 4.740 -0.002 0.000 0.299 202 N C -1.205 174.324 175.510 0.033 0.000 1.179 202 N CA -0.579 52.486 53.050 0.025 0.000 0.793 202 N CB 2.216 40.724 38.487 0.034 0.000 1.366 202 N HN 0.039 nan 8.380 nan 0.000 0.493 203 I N 2.200 122.790 120.570 0.033 0.000 2.328 203 I HA 0.359 4.528 4.170 -0.002 0.000 0.287 203 I C -0.233 175.950 176.117 0.111 0.000 1.012 203 I CA -0.383 60.944 61.300 0.043 0.000 1.195 203 I CB 0.752 38.728 38.000 -0.040 0.000 1.350 203 I HN 0.239 nan 8.210 nan 0.000 0.464 204 I N 8.731 129.392 120.570 0.152 0.000 2.330 204 I HA 0.320 4.489 4.170 -0.002 0.000 0.289 204 I C -2.362 173.876 176.117 0.203 0.000 1.001 204 I CA -2.042 59.351 61.300 0.155 0.000 1.193 204 I CB 1.377 39.435 38.000 0.097 0.000 1.345 204 I HN 0.196 nan 8.210 nan 0.000 0.461 205 P HA 0.187 nan 4.420 nan 0.000 0.271 205 P C -0.735 176.541 177.300 -0.041 0.000 1.226 205 P CA 0.169 63.297 63.100 0.046 0.000 0.765 205 P CB 0.932 32.669 31.700 0.060 0.000 0.835 206 S N 0.857 116.484 115.700 -0.122 0.000 2.709 206 S HA 0.680 5.149 4.470 -0.002 0.000 0.302 206 S C -0.337 174.180 174.600 -0.140 0.000 1.127 206 S CA -0.588 57.552 58.200 -0.099 0.000 0.905 206 S CB 1.352 64.503 63.200 -0.081 0.000 1.151 206 S HN 0.500 nan 8.310 nan 0.000 0.510 207 S N -0.015 115.620 115.700 -0.108 0.000 2.718 207 S HA 0.856 5.324 4.470 -0.002 0.000 0.300 207 S C -0.484 174.057 174.600 -0.097 0.000 1.117 207 S CA -0.569 57.568 58.200 -0.105 0.000 1.002 207 S CB 1.638 64.788 63.200 -0.084 0.000 1.092 207 S HN 0.723 nan 8.310 nan 0.000 0.542 208 T N -0.906 113.597 114.554 -0.085 0.000 2.982 208 T HA 0.573 4.922 4.350 -0.002 0.000 0.321 208 T C 0.611 175.277 174.700 -0.058 0.000 1.229 208 T CA -0.075 61.982 62.100 -0.071 0.000 1.044 208 T CB 1.027 69.856 68.868 -0.064 0.000 1.184 208 T HN 0.958 nan 8.240 nan 0.000 0.477 209 G N 1.428 110.198 108.800 -0.050 0.000 2.986 209 G HA2 0.391 4.350 3.960 -0.002 0.000 0.213 209 G HA3 0.391 4.350 3.960 -0.002 0.000 0.213 209 G C 1.631 176.507 174.900 -0.040 0.000 1.156 209 G CA 0.812 45.887 45.100 -0.042 0.000 0.763 209 G HN 1.053 nan 8.290 nan 0.000 0.547 210 A N 1.825 124.620 122.820 -0.041 0.000 1.882 210 A HA -0.087 4.232 4.320 -0.002 0.000 0.220 210 A C 2.818 180.376 177.584 -0.043 0.000 1.253 210 A CA 3.000 55.012 52.037 -0.042 0.000 0.664 210 A CB -1.162 17.813 19.000 -0.042 0.000 0.838 210 A HN 0.957 nan 8.150 nan 0.000 0.460 211 A N -0.746 122.048 122.820 -0.043 0.000 1.865 211 A HA -0.238 4.081 4.320 -0.002 0.000 0.217 211 A C 2.166 179.724 177.584 -0.042 0.000 1.191 211 A CA 2.458 54.470 52.037 -0.043 0.000 0.623 211 A CB -0.596 18.380 19.000 -0.040 0.000 0.826 211 A HN 0.630 nan 8.150 nan 0.000 0.444 212 K N -0.418 119.959 120.400 -0.039 0.000 2.103 212 K HA -0.118 4.200 4.320 -0.002 0.000 0.207 212 K C 2.048 178.625 176.600 -0.038 0.000 1.048 212 K CA 1.323 57.587 56.287 -0.037 0.000 0.930 212 K CB -0.330 32.149 32.500 -0.034 0.000 0.716 212 K HN 0.396 nan 8.250 nan 0.000 0.444 213 A N 0.381 123.179 122.820 -0.037 0.000 1.969 213 A HA -0.083 4.236 4.320 -0.002 0.000 0.218 213 A C 2.120 179.678 177.584 -0.043 0.000 1.169 213 A CA 1.378 53.394 52.037 -0.036 0.000 0.635 213 A CB -0.445 18.538 19.000 -0.029 0.000 0.810 213 A HN 0.173 nan 8.150 nan 0.000 0.445 214 V N -0.029 119.859 119.914 -0.044 0.000 2.867 214 V HA -0.172 3.946 4.120 -0.002 0.000 0.260 214 V C 2.566 178.626 176.094 -0.056 0.000 1.099 214 V CA 1.644 63.914 62.300 -0.049 0.000 1.122 214 V CB -1.065 30.729 31.823 -0.049 0.000 0.708 214 V HN 0.635 nan 8.190 nan 0.000 0.490 215 G N -0.658 108.109 108.800 -0.054 0.000 2.534 215 G HA2 -0.172 3.786 3.960 -0.002 0.000 0.217 215 G HA3 -0.172 3.786 3.960 -0.002 0.000 0.217 215 G C 1.641 176.508 174.900 -0.055 0.000 1.128 215 G CA 0.422 45.489 45.100 -0.057 0.000 0.784 215 G HN 0.431 nan 8.290 nan 0.000 0.542 216 K N -0.047 120.318 120.400 -0.058 0.000 2.166 216 K HA 0.097 4.416 4.320 -0.002 0.000 0.201 216 K C 2.584 179.130 176.600 -0.089 0.000 1.052 216 K CA 0.893 57.139 56.287 -0.069 0.000 0.969 216 K CB 0.008 32.466 32.500 -0.070 0.000 0.761 216 K HN 0.247 nan 8.250 nan 0.000 0.459 217 V N -1.353 118.510 119.914 -0.085 0.000 2.951 217 V HA 0.203 4.322 4.120 -0.002 0.000 0.255 217 V C 0.795 176.854 176.094 -0.058 0.000 1.088 217 V CA 0.829 63.074 62.300 -0.091 0.000 1.109 217 V CB -0.301 31.480 31.823 -0.069 0.000 0.724 217 V HN 0.053 nan 8.190 nan 0.000 0.471 218 I N 0.896 121.435 120.570 -0.052 0.000 2.698 218 I HA 0.329 4.498 4.170 -0.002 0.000 0.276 218 I C -1.882 174.204 176.117 -0.052 0.000 1.166 218 I CA -1.732 59.544 61.300 -0.040 0.000 1.101 218 I CB 1.688 39.662 38.000 -0.044 0.000 1.305 218 I HN 0.031 nan 8.210 nan 0.000 0.526 219 P HA -0.247 nan 4.420 nan 0.000 0.219 219 P C 1.089 178.366 177.300 -0.038 0.000 1.158 219 P CA 1.664 64.744 63.100 -0.034 0.000 0.895 219 P CB 0.279 31.968 31.700 -0.019 0.000 0.792 220 E N -0.969 119.214 120.200 -0.028 0.000 2.219 220 E HA -0.143 4.205 4.350 -0.002 0.000 0.198 220 E C 1.676 178.203 176.600 -0.122 0.000 0.998 220 E CA 0.881 57.264 56.400 -0.028 0.000 0.818 220 E CB -0.792 28.956 29.700 0.081 0.000 0.741 220 E HN 0.304 nan 8.360 nan 0.000 0.477 221 L N 0.652 121.768 121.223 -0.179 0.000 2.592 221 L HA 0.089 4.428 4.340 -0.002 0.000 0.227 221 L C 0.425 177.233 176.870 -0.103 0.000 1.127 221 L CA -0.307 54.418 54.840 -0.193 0.000 0.884 221 L CB -0.182 41.742 42.059 -0.224 0.000 1.065 221 L HN 0.054 nan 8.230 nan 0.000 0.457 222 D N 0.938 121.294 120.400 -0.074 0.000 2.520 222 D HA 0.181 4.819 4.640 -0.002 0.000 0.243 222 D C 1.296 177.572 176.300 -0.041 0.000 1.160 222 D CA 1.376 55.345 54.000 -0.051 0.000 0.877 222 D CB 0.507 41.283 40.800 -0.040 0.000 1.150 222 D HN 0.309 nan 8.370 nan 0.000 0.494 223 G N 3.779 112.557 108.800 -0.037 0.000 2.159 223 G HA2 -0.322 3.636 3.960 -0.002 0.000 0.256 223 G HA3 -0.322 3.636 3.960 -0.002 0.000 0.256 223 G C 0.960 175.845 174.900 -0.024 0.000 0.977 223 G CA 0.494 45.578 45.100 -0.027 0.000 0.652 223 G HN 0.587 nan 8.290 nan 0.000 0.531 224 K N -0.830 119.549 120.400 -0.034 0.000 2.373 224 K HA 0.482 4.800 4.320 -0.002 0.000 0.200 224 K C 0.673 177.259 176.600 -0.023 0.000 1.054 224 K CA 0.142 56.413 56.287 -0.026 0.000 1.065 224 K CB 0.661 33.136 32.500 -0.041 0.000 0.886 224 K HN 0.382 nan 8.250 nan 0.000 0.546 225 L N -0.367 120.837 121.223 -0.031 0.000 2.350 225 L HA 0.526 4.864 4.340 -0.002 0.000 0.260 225 L C -0.344 176.510 176.870 -0.028 0.000 1.015 225 L CA -0.776 54.047 54.840 -0.028 0.000 0.821 225 L CB 2.386 44.422 42.059 -0.038 0.000 1.370 225 L HN -0.186 nan 8.230 nan 0.000 0.416 226 T N -0.158 114.380 114.554 -0.026 0.000 2.770 226 T HA 0.711 5.059 4.350 -0.002 0.000 0.323 226 T C -1.232 173.448 174.700 -0.034 0.000 1.683 226 T CA 0.165 62.246 62.100 -0.031 0.000 1.024 226 T CB 1.841 70.693 68.868 -0.027 0.000 1.557 226 T HN 1.059 nan 8.240 nan 0.000 0.494 227 G N 1.139 109.912 108.800 -0.045 0.000 2.430 227 G HA2 0.616 4.574 3.960 -0.002 0.000 0.300 227 G HA3 0.616 4.574 3.960 -0.002 0.000 0.300 227 G C -1.577 173.275 174.900 -0.081 0.000 1.330 227 G CA -0.197 44.869 45.100 -0.056 0.000 0.813 227 G HN 1.046 nan 8.290 nan 0.000 0.487 228 M N -1.135 118.397 119.600 -0.113 0.000 2.948 228 M HA 0.972 5.451 4.480 -0.002 0.000 0.278 228 M C -0.246 175.933 176.300 -0.203 0.000 1.293 228 M CA -0.913 54.284 55.300 -0.170 0.000 0.777 228 M CB 1.343 33.805 32.600 -0.230 0.000 1.713 228 M HN 1.668 nan 8.290 nan 0.000 0.444 229 A N -0.106 122.555 122.820 -0.265 0.000 2.435 229 A HA 0.954 5.272 4.320 -0.002 0.000 0.296 229 A C -1.887 175.475 177.584 -0.370 0.000 1.147 229 A CA -0.562 51.349 52.037 -0.210 0.000 0.775 229 A CB 1.315 20.262 19.000 -0.089 0.000 1.340 229 A HN 0.669 nan 8.150 nan 0.000 0.427 230 F N 0.713 120.684 119.950 0.035 0.000 2.562 230 F HA 0.475 5.001 4.527 -0.002 0.000 0.319 230 F C 0.207 176.040 175.800 0.055 0.000 1.154 230 F CA -0.546 57.473 58.000 0.032 0.000 0.931 230 F CB 1.984 40.998 39.000 0.023 0.000 1.198 230 F HN 0.418 nan 8.300 nan 0.000 0.444 231 R N 3.147 123.793 120.500 0.243 0.000 2.221 231 R HA 0.651 4.989 4.340 -0.002 0.000 0.327 231 R C -0.698 175.689 176.300 0.145 0.000 1.033 231 R CA -0.517 55.686 56.100 0.172 0.000 0.887 231 R CB 1.505 31.870 30.300 0.108 0.000 1.057 231 R HN 0.500 nan 8.270 nan 0.000 0.455 232 V N 0.270 120.257 119.914 0.121 0.000 2.919 232 V HA 0.563 4.681 4.120 -0.002 0.000 0.316 232 V C -2.143 173.985 176.094 0.057 0.000 1.077 232 V CA -2.467 59.876 62.300 0.073 0.000 0.977 232 V CB 2.139 33.995 31.823 0.054 0.000 1.039 232 V HN 0.548 nan 8.190 nan 0.000 0.441 233 P HA 0.133 nan 4.420 nan 0.000 0.237 233 P C 0.069 177.380 177.300 0.018 0.000 1.701 233 P CA 0.433 63.549 63.100 0.027 0.000 0.955 233 P CB -1.001 30.710 31.700 0.017 0.000 1.937 234 T N -2.453 112.114 114.554 0.021 0.000 2.863 234 T HA 0.430 4.779 4.350 -0.002 0.000 0.285 234 T C -1.795 172.905 174.700 -0.000 0.000 1.009 234 T CA -2.270 59.834 62.100 0.005 0.000 0.989 234 T CB 2.290 71.163 68.868 0.008 0.000 1.004 234 T HN -0.141 nan 8.240 nan 0.000 0.455 235 P HA 0.028 nan 4.420 nan 0.000 0.219 235 P C 0.118 177.396 177.300 -0.037 0.000 1.150 235 P CA 0.837 63.922 63.100 -0.025 0.000 0.814 235 P CB 0.129 31.802 31.700 -0.045 0.000 0.787 236 N N -2.138 116.530 118.700 -0.055 0.000 2.823 236 N HA 0.351 5.090 4.740 -0.002 0.000 0.251 236 N C -1.884 173.582 175.510 -0.074 0.000 1.392 236 N CA -0.454 52.557 53.050 -0.065 0.000 0.864 236 N CB 1.287 39.725 38.487 -0.082 0.000 1.481 236 N HN -0.268 nan 8.380 nan 0.000 0.508 237 V N 0.152 120.000 119.914 -0.109 0.000 3.379 237 V HA -0.112 4.007 4.120 -0.002 0.000 0.484 237 V C -0.811 175.152 176.094 -0.219 0.000 0.682 237 V CA 0.416 62.643 62.300 -0.121 0.000 2.029 237 V CB -1.538 30.302 31.823 0.028 0.000 2.475 237 V HN 0.764 nan 8.190 nan 0.000 0.502 238 S N 2.801 118.190 115.700 -0.519 0.000 2.677 238 S HA 0.908 5.377 4.470 -0.002 0.000 0.304 238 S C -0.418 173.965 174.600 -0.361 0.000 1.108 238 S CA -0.324 57.536 58.200 -0.567 0.000 0.944 238 S CB 2.574 65.159 63.200 -1.024 0.000 1.127 238 S HN 1.560 nan 8.310 nan 0.000 0.511 239 V N 1.415 121.215 119.914 -0.190 0.000 2.789 239 V HA 0.703 4.821 4.120 -0.002 0.000 0.311 239 V C -1.364 174.684 176.094 -0.077 0.000 1.073 239 V CA -0.516 61.610 62.300 -0.289 0.000 0.921 239 V CB 1.918 33.247 31.823 -0.822 0.000 1.009 239 V HN 0.677 nan 8.190 nan 0.000 0.426 240 V N 5.194 125.065 119.914 -0.071 0.000 2.398 240 V HA 0.470 4.589 4.120 -0.002 0.000 0.286 240 V C -0.618 175.403 176.094 -0.121 0.000 1.026 240 V CA -0.397 61.883 62.300 -0.033 0.000 0.868 240 V CB 1.731 33.538 31.823 -0.025 0.000 0.982 240 V HN 0.956 nan 8.190 nan 0.000 0.443 241 D N 4.953 125.304 120.400 -0.081 0.000 2.454 241 D HA 0.335 4.973 4.640 -0.002 0.000 0.225 241 D C -0.943 175.322 176.300 -0.059 0.000 1.081 241 D CA -0.347 53.600 54.000 -0.089 0.000 0.864 241 D CB 1.437 42.199 40.800 -0.064 0.000 1.040 241 D HN 0.324 nan 8.370 nan 0.000 0.517 242 L N 3.777 124.964 121.223 -0.061 0.000 2.280 242 L HA 0.498 4.836 4.340 -0.002 0.000 0.287 242 L C -0.662 176.164 176.870 -0.072 0.000 1.023 242 L CA -0.163 54.649 54.840 -0.047 0.000 0.819 242 L CB 1.631 43.680 42.059 -0.018 0.000 1.212 242 L HN 0.207 nan 8.230 nan 0.000 0.420 243 T N 4.763 119.258 114.554 -0.098 0.000 2.749 243 T HA 0.623 4.971 4.350 -0.002 0.000 0.287 243 T C -0.779 173.816 174.700 -0.174 0.000 0.970 243 T CA -0.297 61.684 62.100 -0.198 0.000 0.980 243 T CB 1.339 70.084 68.868 -0.205 0.000 0.924 243 T HN 0.455 nan 8.240 nan 0.000 0.456 244 V N 3.510 123.294 119.914 -0.217 0.000 3.007 244 V HA 0.676 4.795 4.120 -0.002 0.000 0.311 244 V C -1.087 174.986 176.094 -0.036 0.000 1.120 244 V CA -1.275 60.976 62.300 -0.081 0.000 0.980 244 V CB 2.373 34.193 31.823 -0.005 0.000 1.033 244 V HN 0.830 nan 8.190 nan 0.000 0.429 245 R N 5.000 125.575 120.500 0.125 0.000 2.265 245 R HA 0.634 4.972 4.340 -0.002 0.000 0.328 245 R C -1.239 175.157 176.300 0.159 0.000 0.969 245 R CA -0.538 55.707 56.100 0.241 0.000 0.832 245 R CB 0.918 31.395 30.300 0.295 0.000 1.139 245 R HN 0.749 nan 8.270 nan 0.000 0.457 246 L N 2.989 124.300 121.223 0.146 0.000 2.399 246 L HA 0.371 4.709 4.340 -0.002 0.000 0.266 246 L C 1.609 178.560 176.870 0.135 0.000 1.114 246 L CA -0.373 54.554 54.840 0.146 0.000 0.804 246 L CB 1.382 43.515 42.059 0.124 0.000 1.146 246 L HN 0.886 nan 8.230 nan 0.000 0.451 247 G N 1.207 110.094 108.800 0.144 0.000 2.453 247 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.215 247 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.215 247 G C 0.584 175.546 174.900 0.103 0.000 1.147 247 G CA 0.071 45.238 45.100 0.112 0.000 0.802 247 G HN 0.497 nan 8.290 nan 0.000 0.535 248 K N 1.103 121.586 120.400 0.138 0.000 2.123 248 K HA 0.388 4.707 4.320 -0.002 0.000 0.259 248 K C -0.597 176.070 176.600 0.113 0.000 0.960 248 K CA -0.377 55.990 56.287 0.134 0.000 0.872 248 K CB 2.044 34.657 32.500 0.187 0.000 1.079 248 K HN 0.157 nan 8.250 nan 0.000 0.440 249 E N 1.152 121.399 120.200 0.079 0.000 2.366 249 E HA 0.213 4.561 4.350 -0.002 0.000 0.266 249 E C -0.319 176.295 176.600 0.023 0.000 1.051 249 E CA -0.390 56.036 56.400 0.042 0.000 0.884 249 E CB 0.675 30.399 29.700 0.039 0.000 1.006 249 E HN 0.670 nan 8.360 nan 0.000 0.417 250 C N -0.247 119.024 119.300 -0.048 0.000 3.292 250 C HA 0.608 5.066 4.460 -0.002 0.000 0.338 250 C C -0.328 174.605 174.990 -0.095 0.000 1.323 250 C CA -1.096 57.858 59.018 -0.107 0.000 1.232 250 C CB 0.689 28.201 27.740 -0.379 0.000 1.517 250 C HN 0.776 nan 8.230 nan 0.000 0.470 251 S N -0.112 115.550 115.700 -0.064 0.000 2.651 251 S HA 0.522 4.991 4.470 -0.002 0.000 0.291 251 S C 0.248 174.848 174.600 0.001 0.000 1.141 251 S CA -0.322 57.881 58.200 0.004 0.000 1.027 251 S CB 0.874 64.095 63.200 0.036 0.000 1.043 251 S HN 1.304 nan 8.310 nan 0.000 0.530 252 Y N 1.195 121.474 120.300 -0.034 0.000 2.315 252 Y HA -0.143 4.405 4.550 -0.002 0.000 0.288 252 Y C 1.716 177.642 175.900 0.042 0.000 1.154 252 Y CA 1.967 60.065 58.100 -0.003 0.000 1.229 252 Y CB -0.427 38.050 38.460 0.030 0.000 0.980 252 Y HN 0.764 nan 8.280 nan 0.000 0.540 253 D N -0.162 120.261 120.400 0.038 0.000 2.117 253 D HA -0.184 4.454 4.640 -0.002 0.000 0.197 253 D C 1.503 177.777 176.300 -0.044 0.000 0.987 253 D CA 1.537 55.540 54.000 0.004 0.000 0.829 253 D CB -0.186 40.649 40.800 0.059 0.000 0.961 253 D HN 0.452 nan 8.370 nan 0.000 0.460 254 D N 0.766 121.147 120.400 -0.032 0.000 2.182 254 D HA -0.109 4.530 4.640 -0.002 0.000 0.201 254 D C 2.278 178.616 176.300 0.063 0.000 0.986 254 D CA 0.448 54.470 54.000 0.037 0.000 0.847 254 D CB -0.120 40.719 40.800 0.066 0.000 0.942 254 D HN 0.342 nan 8.370 nan 0.000 0.467 255 I N 0.659 121.142 120.570 -0.146 0.000 2.233 255 I HA -0.209 3.960 4.170 -0.002 0.000 0.243 255 I C 2.272 178.254 176.117 -0.226 0.000 1.093 255 I CA 0.890 62.093 61.300 -0.161 0.000 1.380 255 I CB -0.099 37.701 38.000 -0.333 0.000 1.067 255 I HN -0.108 nan 8.210 nan 0.000 0.413 256 K N 1.190 121.434 120.400 -0.261 0.000 2.032 256 K HA -0.189 4.129 4.320 -0.002 0.000 0.209 256 K C 2.272 178.817 176.600 -0.091 0.000 1.048 256 K CA 1.718 57.980 56.287 -0.042 0.000 0.927 256 K CB -0.371 32.196 32.500 0.111 0.000 0.712 256 K HN 0.313 nan 8.250 nan 0.000 0.441 257 A N 1.570 124.335 122.820 -0.091 0.000 1.865 257 A HA -0.200 4.119 4.320 -0.002 0.000 0.217 257 A C 2.428 179.924 177.584 -0.147 0.000 1.191 257 A CA 2.136 54.104 52.037 -0.116 0.000 0.623 257 A CB -1.056 17.915 19.000 -0.049 0.000 0.826 257 A HN 0.357 nan 8.150 nan 0.000 0.444 258 A N -0.964 121.804 122.820 -0.086 0.000 1.892 258 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 258 A C 2.230 179.711 177.584 -0.171 0.000 1.188 258 A CA 2.297 54.272 52.037 -0.102 0.000 0.631 258 A CB -0.536 18.451 19.000 -0.022 0.000 0.822 258 A HN 0.464 nan 8.150 nan 0.000 0.447 259 M N -0.732 118.716 119.600 -0.253 0.000 2.086 259 M HA -0.117 4.362 4.480 -0.002 0.000 0.261 259 M C 2.152 178.308 176.300 -0.240 0.000 1.067 259 M CA 2.070 57.193 55.300 -0.295 0.000 1.116 259 M CB -1.203 31.008 32.600 -0.647 0.000 1.348 259 M HN 0.554 nan 8.290 nan 0.000 0.407 260 K N -0.263 119.842 120.400 -0.492 0.000 2.032 260 K HA -0.144 4.174 4.320 -0.002 0.000 0.209 260 K C 1.915 178.323 176.600 -0.320 0.000 1.048 260 K CA 1.978 57.833 56.287 -0.720 0.000 0.927 260 K CB -0.025 31.877 32.500 -0.998 0.000 0.712 260 K HN 0.247 nan 8.250 nan 0.000 0.441 261 T N 0.632 115.044 114.554 -0.237 0.000 2.652 261 T HA -0.179 4.169 4.350 -0.002 0.000 0.267 261 T C 1.846 176.480 174.700 -0.109 0.000 1.039 261 T CA 1.517 63.529 62.100 -0.147 0.000 1.153 261 T CB -0.413 68.381 68.868 -0.124 0.000 0.863 261 T HN 0.439 nan 8.240 nan 0.000 0.428 262 A N 1.854 124.609 122.820 -0.108 0.000 1.908 262 A HA -0.134 4.185 4.320 -0.002 0.000 0.218 262 A C 2.578 180.137 177.584 -0.043 0.000 1.181 262 A CA 2.326 54.320 52.037 -0.072 0.000 0.627 262 A CB -0.967 17.990 19.000 -0.072 0.000 0.818 262 A HN 0.630 nan 8.150 nan 0.000 0.445 263 S N 0.664 116.342 115.700 -0.037 0.000 2.419 263 S HA -0.180 4.288 4.470 -0.002 0.000 0.233 263 S C 1.488 176.094 174.600 0.009 0.000 1.016 263 S CA 1.334 59.545 58.200 0.017 0.000 0.974 263 S CB -0.452 62.796 63.200 0.080 0.000 0.786 263 S HN 0.832 nan 8.310 nan 0.000 0.492 264 E N 0.479 120.663 120.200 -0.025 0.000 2.481 264 E HA 0.374 4.722 4.350 -0.002 0.000 0.198 264 E C 1.184 177.772 176.600 -0.020 0.000 1.027 264 E CA 0.215 56.605 56.400 -0.017 0.000 0.900 264 E CB 0.168 29.850 29.700 -0.030 0.000 0.993 264 E HN 0.522 nan 8.360 nan 0.000 0.482 265 G N 1.975 110.759 108.800 -0.027 0.000 3.110 265 G HA2 0.190 4.149 3.960 -0.002 0.000 0.207 265 G HA3 0.190 4.149 3.960 -0.002 0.000 0.207 265 G C -1.406 173.482 174.900 -0.020 0.000 1.841 265 G CA -0.305 44.780 45.100 -0.026 0.000 0.751 265 G HN -0.035 nan 8.290 nan 0.000 0.771 266 P HA -0.025 nan 4.420 nan 0.000 0.215 266 P C 1.480 178.770 177.300 -0.017 0.000 1.157 266 P CA 1.074 64.160 63.100 -0.022 0.000 0.874 266 P CB 0.030 31.713 31.700 -0.028 0.000 0.790 267 L N -1.356 119.859 121.223 -0.014 0.000 2.629 267 L HA 0.138 4.477 4.340 -0.002 0.000 0.230 267 L C 1.160 178.037 176.870 0.011 0.000 1.151 267 L CA -0.365 54.473 54.840 -0.003 0.000 0.924 267 L CB -0.706 41.353 42.059 0.000 0.000 1.137 267 L HN 0.063 nan 8.230 nan 0.000 0.457 268 Q N 0.866 120.670 119.800 0.008 0.000 2.263 268 Q HA 0.154 4.492 4.340 -0.002 0.000 0.289 268 Q C 1.233 177.247 176.000 0.024 0.000 1.061 268 Q CA 1.204 57.019 55.803 0.020 0.000 0.927 268 Q CB 0.496 29.242 28.738 0.013 0.000 1.154 268 Q HN 0.396 nan 8.270 nan 0.000 0.378 269 G N 2.040 110.864 108.800 0.041 0.000 2.258 269 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.233 269 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.233 269 G C 0.434 175.359 174.900 0.043 0.000 1.006 269 G CA 0.252 45.376 45.100 0.040 0.000 0.620 269 G HN 0.558 nan 8.290 nan 0.000 0.511 270 V N 0.035 119.972 119.914 0.038 0.000 2.721 270 V HA 0.512 4.631 4.120 -0.002 0.000 0.236 270 V C 0.966 177.095 176.094 0.059 0.000 1.116 270 V CA 1.385 63.708 62.300 0.038 0.000 1.148 270 V CB 0.329 32.162 31.823 0.016 0.000 0.886 270 V HN 0.457 nan 8.190 nan 0.000 0.490 271 L N 1.208 122.468 121.223 0.062 0.000 2.282 271 L HA 0.800 5.139 4.340 -0.002 0.000 0.288 271 L C 0.160 177.105 176.870 0.125 0.000 1.033 271 L CA 0.114 55.007 54.840 0.088 0.000 0.807 271 L CB 0.752 42.853 42.059 0.069 0.000 1.209 271 L HN 0.147 nan 8.230 nan 0.000 0.423 272 G N 3.259 112.158 108.800 0.165 0.000 2.491 272 G HA2 0.463 4.422 3.960 -0.002 0.000 0.327 272 G HA3 0.463 4.422 3.960 -0.002 0.000 0.327 272 G C -2.087 173.001 174.900 0.313 0.000 1.189 272 G CA -0.369 44.860 45.100 0.214 0.000 0.956 272 G HN 0.637 nan 8.290 nan 0.000 0.491 273 Y N -0.441 119.971 120.300 0.187 0.000 2.457 273 Y HA 0.640 5.189 4.550 -0.002 0.000 0.343 273 Y C -0.425 175.614 175.900 0.232 0.000 0.994 273 Y CA -0.679 57.563 58.100 0.237 0.000 1.031 273 Y CB 2.589 41.145 38.460 0.160 0.000 1.246 273 Y HN 0.774 nan 8.280 nan 0.000 0.449 274 T N 4.030 118.432 114.554 -0.253 0.000 2.923 274 T HA 0.380 4.728 4.350 -0.002 0.000 0.311 274 T C -0.778 173.784 174.700 -0.230 0.000 1.183 274 T CA -0.449 61.600 62.100 -0.086 0.000 1.020 274 T CB 1.576 70.506 68.868 0.105 0.000 1.165 274 T HN 0.852 nan 8.240 nan 0.000 0.482 275 E N 1.494 121.668 120.200 -0.043 0.000 2.758 275 E HA 0.192 4.540 4.350 -0.002 0.000 0.215 275 E C -0.843 175.776 176.600 0.030 0.000 0.985 275 E CA -0.386 56.016 56.400 0.004 0.000 1.102 275 E CB 0.620 30.380 29.700 0.100 0.000 1.042 275 E HN 0.521 nan 8.360 nan 0.000 0.480 276 D N 0.959 121.372 120.400 0.020 0.000 2.348 276 D HA 0.083 4.721 4.640 -0.002 0.000 0.249 276 D C -0.068 176.232 176.300 0.000 0.000 1.110 276 D CA -0.137 53.865 54.000 0.004 0.000 0.967 276 D CB 0.787 41.574 40.800 -0.023 0.000 1.139 276 D HN -0.081 nan 8.370 nan 0.000 0.466 277 D N 1.186 121.577 120.400 -0.016 0.000 2.688 277 D HA 0.076 4.714 4.640 -0.002 0.000 0.228 277 D C 0.286 176.553 176.300 -0.055 0.000 1.116 277 D CA -0.050 53.943 54.000 -0.012 0.000 1.023 277 D CB 0.097 40.889 40.800 -0.014 0.000 1.100 277 D HN 0.112 nan 8.370 nan 0.000 0.487 278 V N -0.835 119.036 119.914 -0.071 0.000 3.133 278 V HA 0.537 4.656 4.120 -0.002 0.000 0.305 278 V C 0.570 176.515 176.094 -0.248 0.000 1.084 278 V CA -0.618 61.549 62.300 -0.221 0.000 1.089 278 V CB 1.406 33.041 31.823 -0.313 0.000 1.073 278 V HN 0.125 nan 8.190 nan 0.000 0.477 279 V N -0.697 118.962 119.914 -0.426 0.000 3.160 279 V HA 0.629 4.748 4.120 -0.002 0.000 0.310 279 V C 1.268 177.004 176.094 -0.597 0.000 1.181 279 V CA 0.188 62.253 62.300 -0.392 0.000 1.047 279 V CB 0.776 32.493 31.823 -0.177 0.000 1.068 279 V HN 1.087 nan 8.190 nan 0.000 0.441 280 S N 0.171 115.635 115.700 -0.393 0.000 2.407 280 S HA -0.282 4.186 4.470 -0.002 0.000 0.244 280 S C 1.650 176.152 174.600 -0.163 0.000 1.077 280 S CA 2.955 61.049 58.200 -0.176 0.000 1.159 280 S CB -0.721 62.511 63.200 0.053 0.000 1.045 280 S HN 0.974 nan 8.310 nan 0.000 0.438 281 C N 1.593 120.784 119.300 -0.181 0.000 2.419 281 C HA -0.002 4.456 4.460 -0.002 0.000 0.281 281 C C 1.977 176.806 174.990 -0.269 0.000 1.336 281 C CA 0.457 59.369 59.018 -0.178 0.000 1.770 281 C CB -1.383 26.265 27.740 -0.153 0.000 1.929 281 C HN 0.604 nan 8.230 nan 0.000 0.509 282 D N 0.180 120.306 120.400 -0.456 0.000 2.392 282 D HA -0.043 4.595 4.640 -0.002 0.000 0.228 282 D C 0.817 176.607 176.300 -0.851 0.000 1.003 282 D CA 0.963 54.568 54.000 -0.658 0.000 0.917 282 D CB -0.175 40.117 40.800 -0.846 0.000 0.890 282 D HN 0.484 nan 8.370 nan 0.000 0.532 283 F N -0.196 119.631 119.950 -0.204 0.000 2.729 283 F HA 0.135 4.661 4.527 -0.002 0.000 0.315 283 F C 0.805 176.569 175.800 -0.060 0.000 1.102 283 F CA -0.371 57.559 58.000 -0.117 0.000 1.204 283 F CB 0.134 39.070 39.000 -0.107 0.000 1.052 283 F HN -0.376 nan 8.300 nan 0.000 0.551 284 T N 0.473 115.032 114.554 0.009 0.000 2.799 284 T HA 0.396 4.744 4.350 -0.002 0.000 0.296 284 T C 1.202 175.867 174.700 -0.058 0.000 0.947 284 T CA 1.048 63.140 62.100 -0.014 0.000 1.141 284 T CB 0.551 69.357 68.868 -0.103 0.000 0.891 284 T HN 0.609 nan 8.240 nan 0.000 0.533 285 G N 3.339 112.076 108.800 -0.104 0.000 2.195 285 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.246 285 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.246 285 G C 0.039 174.939 174.900 0.000 0.000 0.984 285 G CA -0.084 44.750 45.100 -0.443 0.000 0.633 285 G HN 0.754 nan 8.290 nan 0.000 0.525 286 D N 1.337 121.838 120.400 0.168 0.000 2.417 286 D HA 0.158 4.796 4.640 -0.002 0.000 0.250 286 D C 1.223 177.731 176.300 0.347 0.000 1.166 286 D CA 0.335 54.493 54.000 0.264 0.000 0.881 286 D CB 0.343 41.357 40.800 0.356 0.000 1.164 286 D HN 0.407 nan 8.370 nan 0.000 0.467 287 N N 3.025 121.903 118.700 0.296 0.000 2.276 287 N HA 0.014 4.753 4.740 -0.002 0.000 0.212 287 N C -0.099 175.498 175.510 0.146 0.000 1.127 287 N CA -0.303 52.886 53.050 0.231 0.000 0.834 287 N CB 0.278 38.861 38.487 0.159 0.000 1.014 287 N HN 0.166 nan 8.380 nan 0.000 0.491 288 R N -0.361 120.238 120.500 0.165 0.000 2.532 288 R HA 0.383 4.722 4.340 -0.002 0.000 0.272 288 R C 1.092 177.473 176.300 0.134 0.000 1.032 288 R CA -0.450 55.727 56.100 0.129 0.000 1.089 288 R CB 0.864 31.245 30.300 0.136 0.000 1.098 288 R HN -0.058 nan 8.270 nan 0.000 0.526 289 S N -0.057 115.703 115.700 0.100 0.000 2.368 289 S HA -0.077 4.392 4.470 -0.002 0.000 0.224 289 S C 0.438 175.093 174.600 0.092 0.000 1.029 289 S CA 1.329 59.586 58.200 0.095 0.000 0.988 289 S CB 0.016 63.247 63.200 0.052 0.000 0.838 289 S HN 0.733 nan 8.310 nan 0.000 0.462 290 S N -0.034 115.717 115.700 0.085 0.000 2.562 290 S HA 0.615 5.084 4.470 -0.002 0.000 0.274 290 S C -1.473 173.186 174.600 0.099 0.000 1.160 290 S CA -0.980 57.269 58.200 0.081 0.000 0.933 290 S CB 0.802 64.016 63.200 0.023 0.000 1.100 290 S HN 0.022 nan 8.310 nan 0.000 0.468 291 I N 3.675 124.285 120.570 0.067 0.000 2.355 291 I HA 0.429 4.597 4.170 -0.002 0.000 0.288 291 I C -0.360 175.858 176.117 0.169 0.000 0.999 291 I CA -0.468 60.888 61.300 0.094 0.000 1.163 291 I CB 0.998 38.944 38.000 -0.090 0.000 1.316 291 I HN 0.742 nan 8.210 nan 0.000 0.454 292 F N 6.026 126.017 119.950 0.068 0.000 2.506 292 F HA 0.172 4.697 4.527 -0.002 0.000 0.371 292 F C 0.660 176.464 175.800 0.006 0.000 1.078 292 F CA -0.037 57.986 58.000 0.039 0.000 1.195 292 F CB 0.343 39.391 39.000 0.079 0.000 1.099 292 F HN 0.466 nan 8.300 nan 0.000 0.548 293 D N 5.971 126.122 120.400 -0.414 0.000 2.456 293 D HA 0.262 4.901 4.640 -0.002 0.000 0.219 293 D C 0.823 176.799 176.300 -0.541 0.000 1.126 293 D CA 0.229 54.098 54.000 -0.218 0.000 0.890 293 D CB 1.335 42.191 40.800 0.093 0.000 1.025 293 D HN 0.730 nan 8.370 nan 0.000 0.511 294 A N 5.355 127.937 122.820 -0.397 0.000 1.873 294 A HA -0.212 4.107 4.320 -0.002 0.000 0.218 294 A C 1.974 179.593 177.584 0.059 0.000 1.193 294 A CA 1.224 53.192 52.037 -0.116 0.000 0.629 294 A CB -0.204 18.806 19.000 0.016 0.000 0.826 294 A HN 0.552 nan 8.150 nan 0.000 0.447 295 K N -0.265 120.149 120.400 0.023 0.000 2.283 295 K HA 0.003 4.321 4.320 -0.002 0.000 0.202 295 K C 2.147 178.731 176.600 -0.027 0.000 1.048 295 K CA 1.010 57.315 56.287 0.031 0.000 0.948 295 K CB -0.367 32.152 32.500 0.033 0.000 0.742 295 K HN 0.477 nan 8.250 nan 0.000 0.458 296 A N 1.890 124.678 122.820 -0.053 0.000 1.929 296 A HA 0.030 4.348 4.320 -0.002 0.000 0.216 296 A C 1.495 178.997 177.584 -0.136 0.000 1.176 296 A CA 1.125 53.116 52.037 -0.076 0.000 0.628 296 A CB -0.701 18.259 19.000 -0.066 0.000 0.816 296 A HN 0.315 nan 8.150 nan 0.000 0.444 297 G N -0.261 108.443 108.800 -0.159 0.000 2.606 297 G HA2 0.458 4.417 3.960 -0.002 0.000 0.252 297 G HA3 0.458 4.417 3.960 -0.002 0.000 0.252 297 G C -0.024 174.656 174.900 -0.366 0.000 1.206 297 G CA 0.445 45.443 45.100 -0.170 0.000 0.861 297 G HN 0.794 nan 8.290 nan 0.000 0.561 298 I N -1.984 118.390 120.570 -0.328 0.000 2.894 298 I HA 0.613 4.781 4.170 -0.002 0.000 0.302 298 I C -1.336 174.625 176.117 -0.261 0.000 1.188 298 I CA -1.280 59.799 61.300 -0.368 0.000 1.014 298 I CB 1.796 39.673 38.000 -0.206 0.000 1.242 298 I HN 0.580 nan 8.210 nan 0.000 0.430 299 Q N 2.751 122.418 119.800 -0.223 0.000 2.331 299 Q HA 0.435 4.774 4.340 -0.002 0.000 0.267 299 Q C -0.745 175.248 176.000 -0.012 0.000 1.006 299 Q CA -0.675 55.087 55.803 -0.069 0.000 0.818 299 Q CB 2.712 31.453 28.738 0.005 0.000 1.276 299 Q HN 0.784 nan 8.270 nan 0.000 0.450 300 L N 3.184 124.443 121.223 0.059 0.000 2.145 300 L HA 0.252 4.591 4.340 -0.002 0.000 0.201 300 L C 0.226 177.159 176.870 0.105 0.000 1.075 300 L CA 1.461 56.368 54.840 0.112 0.000 0.773 300 L CB 0.307 42.518 42.059 0.253 0.000 0.936 300 L HN 0.730 nan 8.230 nan 0.000 0.451 301 S N -2.754 113.031 115.700 0.142 0.000 2.697 301 S HA 0.365 4.834 4.470 -0.002 0.000 0.289 301 S C 0.491 175.144 174.600 0.089 0.000 1.149 301 S CA -0.824 57.437 58.200 0.101 0.000 0.850 301 S CB 1.104 64.361 63.200 0.095 0.000 1.151 301 S HN 0.026 nan 8.310 nan 0.000 0.491 302 K N 0.854 121.289 120.400 0.059 0.000 2.360 302 K HA -0.038 4.281 4.320 -0.002 0.000 0.201 302 K C 1.341 177.964 176.600 0.039 0.000 1.046 302 K CA 1.793 58.102 56.287 0.038 0.000 0.940 302 K CB -0.808 31.710 32.500 0.030 0.000 0.748 302 K HN 0.905 nan 8.250 nan 0.000 0.465 303 T N -3.741 110.865 114.554 0.086 0.000 3.058 303 T HA 0.202 4.550 4.350 -0.002 0.000 0.278 303 T C -0.163 174.667 174.700 0.218 0.000 0.974 303 T CA -0.559 61.608 62.100 0.112 0.000 0.893 303 T CB -0.095 68.836 68.868 0.104 0.000 1.138 303 T HN -0.058 nan 8.240 nan 0.000 0.529 304 F N 2.201 122.155 119.950 0.007 0.000 2.434 304 F HA 0.752 5.278 4.527 -0.002 0.000 0.355 304 F C -0.893 174.917 175.800 0.017 0.000 1.115 304 F CA -1.724 56.284 58.000 0.013 0.000 1.010 304 F CB 1.568 40.574 39.000 0.009 0.000 1.234 304 F HN 0.015 nan 8.300 nan 0.000 0.439 305 V N 5.951 125.740 119.914 -0.208 0.000 3.040 305 V HA 0.586 4.704 4.120 -0.002 0.000 0.312 305 V C -1.568 174.390 176.094 -0.227 0.000 1.115 305 V CA -0.790 61.421 62.300 -0.149 0.000 0.998 305 V CB 2.375 34.211 31.823 0.021 0.000 1.042 305 V HN 0.674 nan 8.190 nan 0.000 0.433 306 K N 3.884 124.202 120.400 -0.138 0.000 2.450 306 K HA 0.713 5.031 4.320 -0.002 0.000 0.257 306 K C -1.230 175.356 176.600 -0.022 0.000 0.953 306 K CA -0.527 55.686 56.287 -0.123 0.000 0.844 306 K CB 1.808 34.215 32.500 -0.155 0.000 1.103 306 K HN 0.753 nan 8.250 nan 0.000 0.429 307 V N 0.816 120.739 119.914 0.015 0.000 2.769 307 V HA 0.699 4.817 4.120 -0.002 0.000 0.312 307 V C -0.713 175.332 176.094 -0.082 0.000 1.058 307 V CA -0.769 61.565 62.300 0.056 0.000 0.952 307 V CB 1.767 33.752 31.823 0.270 0.000 1.019 307 V HN 0.399 nan 8.190 nan 0.000 0.445 308 V N 2.858 122.634 119.914 -0.229 0.000 2.487 308 V HA 0.700 4.819 4.120 -0.002 0.000 0.298 308 V C -0.034 175.833 176.094 -0.378 0.000 1.028 308 V CA -0.045 62.062 62.300 -0.322 0.000 0.860 308 V CB 1.533 33.133 31.823 -0.371 0.000 0.991 308 V HN 1.121 nan 8.190 nan 0.000 0.427 309 S N 4.056 119.568 115.700 -0.313 0.000 2.557 309 S HA 0.691 5.160 4.470 -0.002 0.000 0.291 309 S C -1.275 173.177 174.600 -0.247 0.000 1.116 309 S CA -0.548 57.535 58.200 -0.196 0.000 0.992 309 S CB 0.802 64.003 63.200 0.002 0.000 1.028 309 S HN 0.532 nan 8.310 nan 0.000 0.484 310 W N 3.558 124.766 121.300 -0.153 0.000 2.332 310 W HA 0.664 5.322 4.660 -0.002 0.000 0.351 310 W C -0.385 176.101 176.519 -0.055 0.000 1.195 310 W CA -0.353 56.856 57.345 -0.227 0.000 1.334 310 W CB 0.563 29.547 29.460 -0.793 0.000 1.206 310 W HN 0.695 nan 8.180 nan 0.000 0.637 311 Y N -1.110 119.209 120.300 0.033 0.000 2.393 311 Y HA 0.182 4.730 4.550 -0.002 0.000 0.320 311 Y C -1.165 174.791 175.900 0.093 0.000 1.241 311 Y CA -1.495 56.624 58.100 0.032 0.000 1.122 311 Y CB 0.639 39.119 38.460 0.033 0.000 1.322 311 Y HN 0.337 nan 8.280 nan 0.000 0.441 312 D N 4.679 125.190 120.400 0.184 0.000 2.435 312 D HA 0.013 4.652 4.640 -0.002 0.000 0.230 312 D C 0.723 177.136 176.300 0.187 0.000 1.215 312 D CA 0.214 54.304 54.000 0.151 0.000 0.947 312 D CB 0.433 41.397 40.800 0.273 0.000 1.048 312 D HN 0.817 nan 8.370 nan 0.000 0.512 313 N N 3.091 121.785 118.700 -0.010 0.000 2.247 313 N HA -0.252 4.487 4.740 -0.002 0.000 0.189 313 N C 0.960 176.602 175.510 0.220 0.000 1.009 313 N CA 1.234 54.363 53.050 0.131 0.000 0.872 313 N CB 0.050 38.480 38.487 -0.096 0.000 0.980 313 N HN 0.536 nan 8.380 nan 0.000 0.436 314 E N -0.557 119.787 120.200 0.240 0.000 2.110 314 E HA 0.164 4.513 4.350 -0.002 0.000 0.193 314 E C 1.531 178.302 176.600 0.286 0.000 0.950 314 E CA 0.065 56.630 56.400 0.275 0.000 0.840 314 E CB -0.117 29.777 29.700 0.324 0.000 0.809 314 E HN 0.185 nan 8.360 nan 0.000 0.465 315 F N 0.815 120.818 119.950 0.088 0.000 2.113 315 F HA -0.084 4.442 4.527 -0.002 0.000 0.297 315 F C 2.196 178.035 175.800 0.065 0.000 1.103 315 F CA 1.451 59.443 58.000 -0.014 0.000 1.248 315 F CB -0.225 38.733 39.000 -0.071 0.000 0.999 315 F HN 0.105 nan 8.300 nan 0.000 0.475 316 G N -1.363 107.594 108.800 0.262 0.000 2.418 316 G HA2 -0.361 3.597 3.960 -0.002 0.000 0.217 316 G HA3 -0.361 3.597 3.960 -0.002 0.000 0.217 316 G C 1.449 176.427 174.900 0.130 0.000 1.158 316 G CA 0.978 46.187 45.100 0.181 0.000 0.771 316 G HN 0.452 nan 8.290 nan 0.000 0.545 317 Y N 2.792 123.134 120.300 0.070 0.000 2.181 317 Y HA -0.208 4.340 4.550 -0.003 0.000 0.288 317 Y C 3.147 179.035 175.900 -0.020 0.000 1.146 317 Y CA 1.868 59.992 58.100 0.041 0.000 1.164 317 Y CB -0.328 38.181 38.460 0.081 0.000 0.982 317 Y HN 0.314 nan 8.280 nan 0.000 0.515 318 S N -0.750 114.925 115.700 -0.040 0.000 2.419 318 S HA -0.239 4.229 4.470 -0.002 0.000 0.233 318 S C 1.877 176.321 174.600 -0.260 0.000 1.016 318 S CA 1.300 59.389 58.200 -0.185 0.000 0.974 318 S CB -0.502 62.606 63.200 -0.154 0.000 0.786 318 S HN 0.553 nan 8.310 nan 0.000 0.492 319 Q N 0.886 120.531 119.800 -0.258 0.000 2.123 319 Q HA 0.133 4.471 4.340 -0.002 0.000 0.199 319 Q C 2.299 178.192 176.000 -0.180 0.000 0.966 319 Q CA 0.955 56.623 55.803 -0.225 0.000 0.845 319 Q CB -0.022 28.602 28.738 -0.190 0.000 0.907 319 Q HN 0.312 nan 8.270 nan 0.000 0.439 320 R N -0.573 119.814 120.500 -0.188 0.000 2.148 320 R HA -0.031 4.307 4.340 -0.002 0.000 0.227 320 R C 2.085 178.242 176.300 -0.238 0.000 1.103 320 R CA 0.688 56.678 56.100 -0.183 0.000 0.983 320 R CB -0.747 29.457 30.300 -0.160 0.000 0.874 320 R HN 0.205 nan 8.270 nan 0.000 0.451 321 V N 1.491 121.207 119.914 -0.330 0.000 2.343 321 V HA -0.221 3.897 4.120 -0.002 0.000 0.247 321 V C 2.356 178.336 176.094 -0.189 0.000 1.051 321 V CA 1.368 63.495 62.300 -0.290 0.000 1.036 321 V CB -0.359 31.282 31.823 -0.303 0.000 0.654 321 V HN 0.112 nan 8.190 nan 0.000 0.451 322 I N 0.108 120.575 120.570 -0.172 0.000 2.202 322 I HA -0.162 4.007 4.170 -0.002 0.000 0.242 322 I C 2.320 178.358 176.117 -0.132 0.000 1.091 322 I CA 1.511 62.728 61.300 -0.138 0.000 1.368 322 I CB -1.401 36.526 38.000 -0.123 0.000 1.058 322 I HN 0.319 nan 8.210 nan 0.000 0.410 323 D N 0.896 121.221 120.400 -0.125 0.000 2.133 323 D HA -0.208 4.430 4.640 -0.002 0.000 0.195 323 D C 2.158 178.393 176.300 -0.109 0.000 0.997 323 D CA 1.064 55.002 54.000 -0.104 0.000 0.840 323 D CB -0.368 40.376 40.800 -0.094 0.000 0.947 323 D HN 0.193 nan 8.370 nan 0.000 0.452 324 L N 0.695 121.836 121.223 -0.136 0.000 2.017 324 L HA -0.096 4.243 4.340 -0.002 0.000 0.208 324 L C 2.146 178.906 176.870 -0.182 0.000 1.073 324 L CA 1.393 56.138 54.840 -0.160 0.000 0.745 324 L CB -0.518 41.444 42.059 -0.161 0.000 0.894 324 L HN 0.019 nan 8.230 nan 0.000 0.432 325 I N -0.664 119.803 120.570 -0.172 0.000 2.208 325 I HA -0.327 3.842 4.170 -0.002 0.000 0.245 325 I C 2.508 178.473 176.117 -0.252 0.000 1.097 325 I CA 1.346 62.523 61.300 -0.205 0.000 1.363 325 I CB -0.409 37.481 38.000 -0.184 0.000 1.051 325 I HN 0.301 nan 8.210 nan 0.000 0.413 326 K N -0.164 120.126 120.400 -0.184 0.000 2.032 326 K HA -0.276 4.042 4.320 -0.002 0.000 0.209 326 K C 2.221 178.734 176.600 -0.145 0.000 1.048 326 K CA 1.907 58.098 56.287 -0.160 0.000 0.927 326 K CB -0.340 32.099 32.500 -0.102 0.000 0.712 326 K HN 0.323 nan 8.250 nan 0.000 0.441 327 H N 0.596 119.544 119.070 -0.204 0.000 2.353 327 H HA -0.039 4.515 4.556 -0.002 0.000 0.300 327 H C 1.976 177.159 175.328 -0.240 0.000 1.090 327 H CA 1.949 57.879 56.048 -0.197 0.000 1.327 327 H CB 0.017 29.650 29.762 -0.215 0.000 1.383 327 H HN 0.080 nan 8.280 nan 0.000 0.508 328 M N -0.052 119.304 119.600 -0.407 0.000 2.080 328 M HA -0.218 4.261 4.480 -0.002 0.000 0.260 328 M C 2.339 178.518 176.300 -0.202 0.000 1.068 328 M CA 1.975 56.990 55.300 -0.476 0.000 1.109 328 M CB -0.182 32.178 32.600 -0.400 0.000 1.342 328 M HN 0.449 nan 8.290 nan 0.000 0.405 329 Q N -0.140 119.496 119.800 -0.272 0.000 2.167 329 Q HA -0.183 4.155 4.340 -0.002 0.000 0.202 329 Q C 1.998 177.907 176.000 -0.153 0.000 0.970 329 Q CA 1.114 56.770 55.803 -0.245 0.000 0.855 329 Q CB -0.271 28.217 28.738 -0.415 0.000 0.911 329 Q HN 0.478 nan 8.270 nan 0.000 0.438 330 K N 0.667 120.955 120.400 -0.187 0.000 2.147 330 K HA -0.109 4.209 4.320 -0.002 0.000 0.205 330 K C 1.769 178.292 176.600 -0.129 0.000 1.049 330 K CA 0.899 57.098 56.287 -0.147 0.000 0.936 330 K CB 0.245 32.653 32.500 -0.152 0.000 0.722 330 K HN 0.017 nan 8.250 nan 0.000 0.446 331 V N 1.131 120.949 119.914 -0.160 0.000 2.725 331 V HA -0.119 4.000 4.120 -0.002 0.000 0.247 331 V C 1.379 177.481 176.094 0.013 0.000 1.058 331 V CA 1.405 63.663 62.300 -0.070 0.000 1.080 331 V CB -0.090 31.717 31.823 -0.027 0.000 0.713 331 V HN 0.294 nan 8.190 nan 0.000 0.465 332 D N 0.453 120.886 120.400 0.055 0.000 2.113 332 D HA -0.074 4.565 4.640 -0.002 0.000 0.206 332 D C 2.174 178.502 176.300 0.047 0.000 0.979 332 D CA 1.565 55.619 54.000 0.090 0.000 0.862 332 D CB -0.421 40.498 40.800 0.197 0.000 1.013 332 D HN 0.252 nan 8.370 nan 0.000 0.455 333 S N 0.523 116.243 115.700 0.032 0.000 2.641 333 S HA 0.120 4.589 4.470 -0.002 0.000 0.239 333 S C 0.758 175.356 174.600 -0.003 0.000 0.972 333 S CA 0.123 58.332 58.200 0.014 0.000 0.954 333 S CB -0.411 62.785 63.200 -0.007 0.000 0.767 333 S HN 0.334 nan 8.310 nan 0.000 0.539 334 A N 0.000 122.816 122.820 -0.006 0.000 2.254 334 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 334 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 334 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486