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_C 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 0.000 174.554 174.600 -0.076 0.000 1.055 1 S CA 0.000 58.125 58.200 -0.125 0.000 1.107 1 S CB 0.000 63.139 63.200 -0.102 0.000 0.593 2 K N 1.449 121.840 120.400 -0.015 0.000 3.730 2 K HA -0.169 4.151 4.320 -0.000 0.000 0.276 2 K C -0.904 175.721 176.600 0.042 0.000 0.904 2 K CA 0.584 56.891 56.287 0.034 0.000 0.741 2 K CB -1.579 30.964 32.500 0.072 0.000 1.542 2 K HN 0.481 nan 8.250 nan 0.000 0.446 3 I N 0.340 120.912 120.570 0.003 0.000 2.440 3 I HA 0.297 4.467 4.170 -0.000 0.000 0.294 3 I C 1.104 177.194 176.117 -0.045 0.000 0.995 3 I CA -0.306 60.981 61.300 -0.022 0.000 1.306 3 I CB 1.669 39.645 38.000 -0.040 0.000 1.407 3 I HN 0.304 nan 8.210 nan 0.000 0.501 4 G N 6.290 114.989 108.800 -0.169 0.000 2.495 4 G HA2 0.757 4.717 3.960 -0.000 0.000 0.318 4 G HA3 0.757 4.717 3.960 -0.000 0.000 0.318 4 G C -1.020 173.739 174.900 -0.234 0.000 1.257 4 G CA -0.454 44.499 45.100 -0.246 0.000 0.962 4 G HN 0.458 nan 8.290 nan 0.000 0.483 5 I N 1.397 121.999 120.570 0.052 0.000 2.406 5 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 5 I C -0.280 176.046 176.117 0.348 0.000 0.999 5 I CA -0.703 60.677 61.300 0.134 0.000 1.124 5 I CB 2.255 40.362 38.000 0.180 0.000 1.289 5 I HN 0.453 nan 8.210 nan 0.000 0.441 6 N N 5.155 124.038 118.700 0.306 0.000 2.469 6 N HA 0.582 5.322 4.740 -0.000 0.000 0.253 6 N C -0.443 175.274 175.510 0.345 0.000 0.970 6 N CA -0.133 53.179 53.050 0.436 0.000 0.940 6 N CB 1.171 39.969 38.487 0.518 0.000 1.128 6 N HN 0.928 nan 8.380 nan 0.000 0.503 7 G N 2.596 111.605 108.800 0.348 0.000 3.233 7 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.686 7 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.686 7 G C -1.114 174.015 174.900 0.381 0.000 1.153 7 G CA -0.826 44.465 45.100 0.319 0.000 0.853 7 G HN 0.525 nan 8.290 nan 0.000 0.582 8 F N 3.397 123.428 119.950 0.135 0.000 2.942 8 F HA 0.534 5.061 4.527 -0.000 0.000 0.324 8 F C 1.252 177.105 175.800 0.087 0.000 1.265 8 F CA -0.032 58.030 58.000 0.103 0.000 1.255 8 F CB 0.273 39.322 39.000 0.083 0.000 1.048 8 F HN 0.771 nan 8.300 nan 0.000 0.512 9 G N 0.396 109.252 108.800 0.094 0.000 2.509 9 G HA2 0.149 4.108 3.960 -0.000 0.000 0.269 9 G HA3 0.149 4.108 3.960 -0.000 0.000 0.269 9 G C 1.097 175.974 174.900 -0.038 0.000 1.416 9 G CA -0.378 44.742 45.100 0.034 0.000 1.052 9 G HN 0.087 nan 8.290 nan 0.000 0.542 10 R N -0.864 119.638 120.500 0.004 0.000 2.096 10 R HA -0.102 4.237 4.340 -0.000 0.000 0.240 10 R C 2.474 178.787 176.300 0.023 0.000 1.139 10 R CA 1.234 57.344 56.100 0.016 0.000 0.952 10 R CB -0.977 29.359 30.300 0.060 0.000 0.854 10 R HN 0.578 nan 8.270 nan 0.000 0.436 11 I N -0.241 120.362 120.570 0.056 0.000 2.163 11 I HA -0.148 4.022 4.170 -0.000 0.000 0.240 11 I C 2.614 178.754 176.117 0.038 0.000 1.081 11 I CA 1.490 62.844 61.300 0.090 0.000 1.353 11 I CB -0.947 37.144 38.000 0.152 0.000 1.054 11 I HN 0.237 nan 8.210 nan 0.000 0.407 12 G N 0.730 109.548 108.800 0.030 0.000 2.491 12 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 12 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 12 G C 1.835 176.663 174.900 -0.119 0.000 1.180 12 G CA 0.797 45.913 45.100 0.027 0.000 0.774 12 G HN 0.252 nan 8.290 nan 0.000 0.562 13 R N -0.398 119.880 120.500 -0.369 0.000 2.080 13 R HA 0.048 4.387 4.340 -0.000 0.000 0.236 13 R C 2.756 178.982 176.300 -0.124 0.000 1.137 13 R CA 1.291 57.077 56.100 -0.525 0.000 0.943 13 R CB -0.504 29.456 30.300 -0.566 0.000 0.846 13 R HN 0.349 nan 8.270 nan 0.000 0.431 14 L N 0.206 121.386 121.223 -0.073 0.000 2.131 14 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 14 L C 2.326 179.166 176.870 -0.050 0.000 1.092 14 L CA 0.779 55.602 54.840 -0.028 0.000 0.759 14 L CB -0.285 41.774 42.059 -0.000 0.000 0.903 14 L HN 0.084 nan 8.230 nan 0.000 0.435 15 V N -0.084 119.808 119.914 -0.036 0.000 2.358 15 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 15 V C 2.305 178.398 176.094 -0.002 0.000 1.047 15 V CA 1.631 63.903 62.300 -0.046 0.000 1.035 15 V CB -0.253 31.555 31.823 -0.026 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 0.056 0.000 2.046 16 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 16 L C 2.783 179.763 176.870 0.184 0.000 1.077 16 L CA 1.909 56.810 54.840 0.103 0.000 0.747 16 L CB -0.303 41.834 42.059 0.130 0.000 0.896 16 L HN 0.266 nan 8.230 nan 0.000 0.432 17 R N -0.923 119.742 120.500 0.275 0.000 2.073 17 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 17 R C 2.083 178.489 176.300 0.177 0.000 1.134 17 R CA 2.197 58.490 56.100 0.321 0.000 0.952 17 R CB -0.341 30.059 30.300 0.166 0.000 0.850 17 R HN 0.330 nan 8.270 nan 0.000 0.433 18 T N 0.816 115.372 114.554 0.004 0.000 2.746 18 T HA -0.134 4.215 4.350 -0.000 0.000 0.267 18 T C 1.817 176.500 174.700 -0.029 0.000 1.039 18 T CA 1.345 63.380 62.100 -0.109 0.000 1.142 18 T CB -0.385 68.324 68.868 -0.265 0.000 0.866 18 T HN 0.478 nan 8.240 nan 0.000 0.444 19 A N 1.702 124.519 122.820 -0.006 0.000 1.869 19 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 19 A C 2.193 179.803 177.584 0.042 0.000 1.203 19 A CA 1.572 53.610 52.037 0.002 0.000 0.638 19 A CB -1.046 17.958 19.000 0.006 0.000 0.831 19 A HN 0.347 nan 8.150 nan 0.000 0.450 20 L N 0.153 121.441 121.223 0.107 0.000 2.013 20 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 20 L C 2.618 179.565 176.870 0.128 0.000 1.073 20 L CA 2.147 57.080 54.840 0.154 0.000 0.753 20 L CB -1.172 41.070 42.059 0.305 0.000 0.890 20 L HN 0.430 nan 8.230 nan 0.000 0.432 21 E N -0.771 119.505 120.200 0.127 0.000 2.023 21 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 21 E C 2.203 178.825 176.600 0.036 0.000 1.003 21 E CA 1.366 57.812 56.400 0.076 0.000 0.809 21 E CB -0.518 29.225 29.700 0.072 0.000 0.755 21 E HN 0.473 nan 8.360 nan 0.000 0.449 22 M N 0.251 119.858 119.600 0.012 0.000 2.700 22 M HA 0.022 4.502 4.480 -0.000 0.000 0.249 22 M C 0.691 176.987 176.300 -0.006 0.000 1.082 22 M CA 0.785 56.080 55.300 -0.008 0.000 1.077 22 M CB -0.233 32.345 32.600 -0.037 0.000 1.477 22 M HN 0.198 nan 8.290 nan 0.000 0.529 26 Q N 1.212 120.995 119.800 -0.028 0.000 2.348 26 Q HA 0.628 4.968 4.340 -0.000 0.000 0.265 26 Q C -1.703 174.291 176.000 -0.011 0.000 0.998 26 Q CA -0.515 55.280 55.803 -0.014 0.000 0.831 26 Q CB 1.532 30.263 28.738 -0.012 0.000 1.251 26 Q HN 0.686 nan 8.270 nan 0.000 0.456 27 V N 5.260 125.172 119.914 -0.003 0.000 2.398 27 V HA 0.188 4.307 4.120 -0.000 0.000 0.286 27 V C 0.815 176.915 176.094 0.011 0.000 1.026 27 V CA -0.336 61.966 62.300 0.005 0.000 0.868 27 V CB 1.307 33.133 31.823 0.006 0.000 0.982 27 V HN 0.818 nan 8.190 nan 0.000 0.443 28 V N 1.620 121.557 119.914 0.039 0.000 3.523 28 V HA 0.771 4.891 4.120 -0.000 0.000 0.255 28 V C 0.562 176.697 176.094 0.067 0.000 1.226 28 V CA 0.777 63.106 62.300 0.048 0.000 1.092 28 V CB 0.378 32.245 31.823 0.073 0.000 0.817 28 V HN 0.910 nan 8.190 nan 0.000 0.458 29 A N -0.410 122.495 122.820 0.142 0.000 2.572 29 A HA 0.854 5.173 4.320 -0.000 0.000 0.295 29 A C -1.261 176.491 177.584 0.281 0.000 1.072 29 A CA -0.428 51.729 52.037 0.199 0.000 0.691 29 A CB 2.306 21.599 19.000 0.489 0.000 1.291 29 A HN 0.532 nan 8.150 nan 0.000 0.404 30 V N 1.255 121.259 119.914 0.151 0.000 2.760 30 V HA 0.572 4.692 4.120 -0.000 0.000 0.309 30 V C -0.705 175.469 176.094 0.135 0.000 1.077 30 V CA -0.664 61.740 62.300 0.174 0.000 0.910 30 V CB 2.250 34.047 31.823 -0.043 0.000 1.008 30 V HN 1.004 nan 8.190 nan 0.000 0.424 31 N N 2.208 121.059 118.700 0.251 0.000 2.258 31 N HA 0.648 5.388 4.740 -0.000 0.000 0.299 31 N C -1.905 173.705 175.510 0.167 0.000 1.047 31 N CA -0.375 52.778 53.050 0.171 0.000 0.814 31 N CB 1.931 40.496 38.487 0.130 0.000 1.413 31 N HN 0.768 nan 8.380 nan 0.000 0.478 32 D N 3.148 123.604 120.400 0.094 0.000 2.521 32 D HA 0.150 4.790 4.640 -0.000 0.000 0.195 32 D C -2.425 173.899 176.300 0.040 0.000 1.286 32 D CA -0.941 53.136 54.000 0.129 0.000 0.854 32 D CB 2.217 43.111 40.800 0.156 0.000 1.723 32 D HN 0.381 nan 8.370 nan 0.000 0.550 33 P HA 0.073 nan 4.420 nan 0.000 0.231 33 P C 0.943 177.999 177.300 -0.407 0.000 1.168 33 P CA 0.311 63.234 63.100 -0.294 0.000 0.779 33 P CB 0.081 31.484 31.700 -0.495 0.000 0.844 34 F N -0.451 119.556 119.950 0.095 0.000 2.678 34 F HA 0.348 4.875 4.527 -0.000 0.000 0.305 34 F C 1.215 177.100 175.800 0.143 0.000 1.090 34 F CA -0.054 58.011 58.000 0.108 0.000 1.272 34 F CB 0.297 39.364 39.000 0.112 0.000 1.060 34 F HN -0.280 nan 8.300 nan 0.000 0.576 35 I N 0.676 121.397 120.570 0.252 0.000 2.448 35 I HA 0.416 4.586 4.170 -0.000 0.000 0.281 35 I C 0.137 176.353 176.117 0.165 0.000 1.027 35 I CA -1.030 60.425 61.300 0.259 0.000 1.111 35 I CB 1.179 39.310 38.000 0.220 0.000 1.236 35 I HN -0.075 nan 8.210 nan 0.000 0.452 36 A N 4.752 127.696 122.820 0.206 0.000 2.547 36 A HA 0.017 4.337 4.320 -0.000 0.000 0.233 36 A C 1.089 178.734 177.584 0.102 0.000 1.067 36 A CA -0.109 52.003 52.037 0.125 0.000 0.763 36 A CB 0.284 19.358 19.000 0.122 0.000 1.007 36 A HN 0.810 nan 8.150 nan 0.000 0.506 37 L N 0.963 122.204 121.223 0.029 0.000 2.079 37 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 37 L C 2.431 179.332 176.870 0.051 0.000 1.081 37 L CA 2.798 57.632 54.840 -0.011 0.000 0.752 37 L CB -0.716 41.318 42.059 -0.043 0.000 0.896 37 L HN 0.909 nan 8.230 nan 0.000 0.433 38 E N -1.738 118.520 120.200 0.096 0.000 2.152 38 E HA -0.283 4.067 4.350 -0.000 0.000 0.192 38 E C 2.074 178.831 176.600 0.262 0.000 0.983 38 E CA 1.105 57.587 56.400 0.136 0.000 0.818 38 E CB -1.010 28.747 29.700 0.096 0.000 0.758 38 E HN 0.575 nan 8.360 nan 0.000 0.467 39 Y N 1.393 121.764 120.300 0.119 0.000 2.373 39 Y HA 0.090 4.640 4.550 -0.001 0.000 0.293 39 Y C 2.283 178.354 175.900 0.285 0.000 1.129 39 Y CA 0.770 58.991 58.100 0.201 0.000 1.226 39 Y CB -0.242 38.316 38.460 0.162 0.000 1.000 39 Y HN -0.063 nan 8.280 nan 0.000 0.549 40 M N -0.876 118.865 119.600 0.235 0.000 2.099 40 M HA -0.163 4.317 4.480 -0.000 0.000 0.262 40 M C 2.303 178.762 176.300 0.266 0.000 1.067 40 M CA 1.981 57.374 55.300 0.156 0.000 1.124 40 M CB -0.607 31.908 32.600 -0.141 0.000 1.353 40 M HN 0.205 nan 8.290 nan 0.000 0.410 41 V N -1.636 118.407 119.914 0.216 0.000 2.490 41 V HA -0.288 3.832 4.120 -0.000 0.000 0.250 41 V C 2.045 178.336 176.094 0.328 0.000 1.061 41 V CA 1.748 64.189 62.300 0.234 0.000 1.064 41 V CB -1.377 30.551 31.823 0.174 0.000 0.670 41 V HN 0.516 nan 8.190 nan 0.000 0.461 42 Y N 0.731 121.196 120.300 0.276 0.000 2.153 42 Y HA -0.065 4.484 4.550 -0.000 0.000 0.289 42 Y C 2.528 178.616 175.900 0.312 0.000 1.127 42 Y CA 2.335 60.644 58.100 0.347 0.000 1.131 42 Y CB -0.156 38.540 38.460 0.393 0.000 0.995 42 Y HN 0.171 nan 8.280 nan 0.000 0.505 43 M N -1.001 118.664 119.600 0.108 0.000 2.374 43 M HA -0.141 4.338 4.480 -0.000 0.000 0.264 43 M C 1.698 177.999 176.300 0.001 0.000 1.067 43 M CA 1.447 56.710 55.300 -0.061 0.000 1.103 43 M CB -0.271 32.291 32.600 -0.064 0.000 1.402 43 M HN 0.451 nan 8.290 nan 0.000 0.444 44 F N 0.702 120.646 119.950 -0.009 0.000 2.262 44 F HA -0.017 4.510 4.527 -0.000 0.000 0.292 44 F C 2.290 178.023 175.800 -0.112 0.000 1.081 44 F CA 1.292 59.256 58.000 -0.060 0.000 1.355 44 F CB -0.121 38.891 39.000 0.020 0.000 1.069 44 F HN -0.125 nan 8.300 nan 0.000 0.506 45 K N -0.521 119.813 120.400 -0.110 0.000 2.026 45 K HA -0.162 4.157 4.320 -0.000 0.000 0.208 45 K C -0.314 176.000 176.600 -0.478 0.000 1.048 45 K CA 1.227 57.330 56.287 -0.307 0.000 0.929 45 K CB -0.335 31.975 32.500 -0.316 0.000 0.713 45 K HN 0.247 nan 8.250 nan 0.000 0.439 46 Y N 0.571 120.736 120.300 -0.225 0.000 2.330 46 Y HA 0.259 4.809 4.550 -0.001 0.000 0.336 46 Y C -0.515 175.256 175.900 -0.214 0.000 1.036 46 Y CA -0.890 57.075 58.100 -0.224 0.000 1.125 46 Y CB 1.443 39.719 38.460 -0.307 0.000 1.194 46 Y HN -0.003 nan 8.280 nan 0.000 0.469 47 D N 1.318 121.725 120.400 0.011 0.000 2.602 47 D HA 0.167 4.806 4.640 -0.000 0.000 0.245 47 D C 0.053 176.348 176.300 -0.008 0.000 1.325 47 D CA -0.079 53.915 54.000 -0.010 0.000 0.952 47 D CB 1.857 42.658 40.800 0.002 0.000 1.317 47 D HN 0.579 nan 8.370 nan 0.000 0.577 48 S N 1.663 117.352 115.700 -0.018 0.000 2.372 48 S HA -0.165 4.305 4.470 -0.000 0.000 0.227 48 S C 1.781 176.322 174.600 -0.099 0.000 1.044 48 S CA 1.689 59.866 58.200 -0.038 0.000 1.050 48 S CB 0.034 63.215 63.200 -0.031 0.000 0.901 48 S HN 0.602 nan 8.310 nan 0.000 0.447 49 T N 0.575 115.025 114.554 -0.174 0.000 2.851 49 T HA -0.001 4.348 4.350 -0.000 0.000 0.262 49 T C 1.135 175.524 174.700 -0.518 0.000 1.043 49 T CA 0.893 62.768 62.100 -0.376 0.000 1.140 49 T CB -0.189 68.354 68.868 -0.542 0.000 0.872 49 T HN 0.480 nan 8.240 nan 0.000 0.446 50 H N 0.328 119.342 119.070 -0.094 0.000 2.542 50 H HA 0.462 5.017 4.556 -0.000 0.000 0.283 50 H C 1.375 176.629 175.328 -0.123 0.000 1.059 50 H CA 0.359 56.317 56.048 -0.150 0.000 1.162 50 H CB -0.052 29.621 29.762 -0.148 0.000 1.539 50 H HN 0.487 nan 8.280 nan 0.000 0.543 51 G N 1.504 110.292 108.800 -0.020 0.000 2.795 51 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.664 51 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.664 51 G C -0.071 174.813 174.900 -0.027 0.000 1.381 51 G CA -0.479 44.606 45.100 -0.024 0.000 0.853 51 G HN 0.179 nan 8.290 nan 0.000 0.545 52 M N 0.011 119.589 119.600 -0.038 0.000 2.217 52 M HA 0.416 4.896 4.480 -0.000 0.000 0.354 52 M C 0.505 176.748 176.300 -0.096 0.000 1.225 52 M CA -0.230 55.009 55.300 -0.101 0.000 1.137 52 M CB 0.844 33.383 32.600 -0.102 0.000 1.576 52 M HN 0.460 nan 8.290 nan 0.000 0.461 53 F N 3.224 123.006 119.950 -0.279 0.000 2.538 53 F HA 0.045 4.572 4.527 -0.000 0.000 0.371 53 F C 0.820 176.544 175.800 -0.126 0.000 1.087 53 F CA 0.062 57.926 58.000 -0.227 0.000 1.250 53 F CB 0.682 39.481 39.000 -0.336 0.000 1.110 53 F HN 0.510 nan 8.300 nan 0.000 0.570 54 K N 4.414 124.438 120.400 -0.627 0.000 1.984 54 K HA 0.115 4.434 4.320 -0.000 0.000 0.209 54 K C 1.557 178.020 176.600 -0.228 0.000 1.046 54 K CA 0.913 56.973 56.287 -0.379 0.000 0.934 54 K CB -1.204 31.070 32.500 -0.376 0.000 0.717 54 K HN 0.673 nan 8.250 nan 0.000 0.438 55 G N 1.499 110.082 108.800 -0.362 0.000 2.504 55 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.291 55 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.291 55 G C -0.652 174.432 174.900 0.307 0.000 1.345 55 G CA -0.173 45.003 45.100 0.126 0.000 1.090 55 G HN 0.453 nan 8.290 nan 0.000 0.591 56 E N -1.844 118.521 120.200 0.275 0.000 2.175 56 E HA 0.524 4.874 4.350 -0.000 0.000 0.278 56 E C -0.933 175.782 176.600 0.191 0.000 0.969 56 E CA -0.925 55.593 56.400 0.195 0.000 0.796 56 E CB 1.931 31.701 29.700 0.117 0.000 1.104 56 E HN 0.191 nan 8.360 nan 0.000 0.395 57 V N 3.700 123.708 119.914 0.157 0.000 2.604 57 V HA 0.604 4.724 4.120 -0.000 0.000 0.305 57 V C -0.369 175.769 176.094 0.073 0.000 1.043 57 V CA -0.721 61.636 62.300 0.094 0.000 0.888 57 V CB 1.157 33.065 31.823 0.141 0.000 0.995 57 V HN 0.911 nan 8.190 nan 0.000 0.429 58 K N 2.316 122.735 120.400 0.032 0.000 2.625 58 K HA 0.652 4.971 4.320 -0.000 0.000 0.284 58 K C -1.923 174.679 176.600 0.003 0.000 0.984 58 K CA -0.921 55.387 56.287 0.035 0.000 0.865 58 K CB 1.861 34.385 32.500 0.041 0.000 1.468 58 K HN 0.214 nan 8.250 nan 0.000 0.407 59 V N 1.525 121.445 119.914 0.011 0.000 2.583 59 V HA 0.242 4.362 4.120 -0.000 0.000 0.287 59 V C -0.133 175.953 176.094 -0.013 0.000 1.051 59 V CA 0.009 62.303 62.300 -0.012 0.000 1.010 59 V CB 1.046 32.870 31.823 0.001 0.000 0.988 59 V HN 0.726 nan 8.190 nan 0.000 0.478 60 E N 3.473 123.654 120.200 -0.030 0.000 2.923 60 E HA 0.203 4.553 4.350 -0.000 0.000 0.266 60 E C -1.220 175.360 176.600 -0.034 0.000 1.157 60 E CA -0.335 56.050 56.400 -0.025 0.000 0.795 60 E CB 0.702 30.387 29.700 -0.025 0.000 1.454 60 E HN 0.848 nan 8.360 nan 0.000 0.386 61 D N 1.447 121.830 120.400 -0.028 0.000 2.990 61 D HA -0.166 4.473 4.640 -0.000 0.000 0.245 61 D C 0.820 177.091 176.300 -0.048 0.000 1.120 61 D CA 1.145 55.126 54.000 -0.031 0.000 0.838 61 D CB -1.363 39.421 40.800 -0.027 0.000 1.000 61 D HN 0.852 nan 8.370 nan 0.000 0.420 62 G N -0.929 107.840 108.800 -0.052 0.000 2.212 62 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.267 62 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.267 62 G C 0.409 175.240 174.900 -0.115 0.000 1.002 62 G CA 1.083 46.138 45.100 -0.075 0.000 0.729 62 G HN 1.360 nan 8.290 nan 0.000 0.517 63 A N -1.232 121.524 122.820 -0.105 0.000 2.423 63 A HA 0.871 5.191 4.320 -0.000 0.000 0.304 63 A C -0.645 176.865 177.584 -0.123 0.000 1.104 63 A CA -0.690 51.267 52.037 -0.134 0.000 0.757 63 A CB 1.821 20.755 19.000 -0.112 0.000 1.313 63 A HN 1.267 nan 8.150 nan 0.000 0.423 64 L N 1.617 122.748 121.223 -0.154 0.000 2.282 64 L HA 0.663 5.003 4.340 -0.000 0.000 0.288 64 L C -0.925 175.862 176.870 -0.137 0.000 1.033 64 L CA -0.267 54.480 54.840 -0.156 0.000 0.807 64 L CB 1.412 43.335 42.059 -0.227 0.000 1.209 64 L HN 0.377 nan 8.230 nan 0.000 0.423 65 V N 6.082 125.934 119.914 -0.102 0.000 2.384 65 V HA 0.522 4.642 4.120 -0.000 0.000 0.287 65 V C -0.597 175.454 176.094 -0.072 0.000 1.020 65 V CA -0.601 61.655 62.300 -0.073 0.000 0.850 65 V CB 1.826 33.629 31.823 -0.034 0.000 0.987 65 V HN 0.505 nan 8.190 nan 0.000 0.436 66 V N 3.988 123.855 119.914 -0.078 0.000 2.409 66 V HA 0.447 4.566 4.120 -0.000 0.000 0.290 66 V C -0.122 176.012 176.094 0.066 0.000 1.017 66 V CA -0.621 61.652 62.300 -0.045 0.000 0.841 66 V CB 1.220 32.914 31.823 -0.215 0.000 1.003 66 V HN 0.944 nan 8.190 nan 0.000 0.426 67 D N 4.447 124.927 120.400 0.133 0.000 2.723 67 D HA -0.189 4.450 4.640 -0.000 0.000 0.236 67 D C 1.338 177.682 176.300 0.073 0.000 1.138 67 D CA 1.970 56.049 54.000 0.132 0.000 0.676 67 D CB -1.070 39.842 40.800 0.188 0.000 1.069 67 D HN 1.338 nan 8.370 nan 0.000 0.430 68 G N -1.201 107.627 108.800 0.047 0.000 2.454 68 G HA2 -0.392 3.567 3.960 -0.000 0.000 0.225 68 G HA3 -0.392 3.567 3.960 -0.000 0.000 0.225 68 G C 0.476 175.383 174.900 0.011 0.000 1.138 68 G CA 0.479 45.595 45.100 0.027 0.000 0.667 68 G HN 0.402 nan 8.290 nan 0.000 0.512 69 K N 1.530 121.937 120.400 0.012 0.000 2.484 69 K HA 0.393 4.713 4.320 -0.000 0.000 0.280 69 K C 0.458 177.038 176.600 -0.034 0.000 1.013 69 K CA 0.368 56.650 56.287 -0.007 0.000 1.029 69 K CB 0.861 33.358 32.500 -0.006 0.000 0.902 69 K HN 0.491 nan 8.250 nan 0.000 0.481 70 K N 4.522 124.901 120.400 -0.034 0.000 2.263 70 K HA 0.281 4.600 4.320 -0.000 0.000 0.272 70 K C -0.825 175.735 176.600 -0.068 0.000 1.033 70 K CA -0.298 55.957 56.287 -0.053 0.000 0.884 70 K CB 0.422 32.899 32.500 -0.039 0.000 1.107 70 K HN 0.506 nan 8.250 nan 0.000 0.460 71 I N 4.540 125.048 120.570 -0.103 0.000 2.354 71 I HA 0.088 4.258 4.170 -0.000 0.000 0.286 71 I C 0.513 176.524 176.117 -0.176 0.000 1.007 71 I CA -0.880 60.349 61.300 -0.119 0.000 1.167 71 I CB 1.697 39.612 38.000 -0.141 0.000 1.320 71 I HN 0.660 nan 8.210 nan 0.000 0.458 72 T N 4.478 118.910 114.554 -0.203 0.000 2.907 72 T HA 0.450 4.800 4.350 -0.000 0.000 0.298 72 T C -0.231 174.138 174.700 -0.551 0.000 1.017 72 T CA -0.457 61.429 62.100 -0.357 0.000 1.118 72 T CB 1.053 69.690 68.868 -0.385 0.000 0.948 72 T HN 0.240 nan 8.240 nan 0.000 0.531 73 V N 4.602 124.173 119.914 -0.572 0.000 2.459 73 V HA 0.569 4.689 4.120 -0.000 0.000 0.295 73 V C -0.411 175.308 176.094 -0.625 0.000 1.029 73 V CA -0.875 61.109 62.300 -0.526 0.000 0.874 73 V CB 0.812 32.443 31.823 -0.320 0.000 0.985 73 V HN 0.907 nan 8.190 nan 0.000 0.438 74 F N 2.302 122.168 119.950 -0.141 0.000 2.523 74 F HA 0.551 5.077 4.527 -0.001 0.000 0.329 74 F C 0.979 176.692 175.800 -0.146 0.000 1.061 74 F CA -0.806 57.093 58.000 -0.168 0.000 0.967 74 F CB 1.830 40.669 39.000 -0.269 0.000 1.218 74 F HN 0.375 nan 8.300 nan 0.000 0.480 75 N N 0.861 119.604 118.700 0.073 0.000 2.433 75 N HA 0.064 4.804 4.740 -0.000 0.000 0.270 75 N C -0.817 174.657 175.510 -0.060 0.000 1.354 75 N CA -0.124 52.915 53.050 -0.019 0.000 0.889 75 N CB 0.528 38.988 38.487 -0.045 0.000 1.285 75 N HN 0.519 nan 8.380 nan 0.000 0.503 76 E N 0.783 120.948 120.200 -0.059 0.000 2.360 76 E HA 0.041 4.391 4.350 -0.000 0.000 0.269 76 E C 1.055 177.611 176.600 -0.074 0.000 1.022 76 E CA -0.176 56.163 56.400 -0.102 0.000 0.887 76 E CB 1.584 31.178 29.700 -0.176 0.000 0.990 76 E HN 0.129 nan 8.360 nan 0.000 0.426 77 M N 2.608 122.161 119.600 -0.079 0.000 2.334 77 M HA -0.019 4.461 4.480 -0.000 0.000 0.266 77 M C -0.091 176.239 176.300 0.051 0.000 1.082 77 M CA 1.478 56.759 55.300 -0.032 0.000 1.141 77 M CB 0.416 32.981 32.600 -0.058 0.000 1.380 77 M HN 0.132 nan 8.290 nan 0.000 0.440 78 K N 0.905 121.287 120.400 -0.031 0.000 2.307 78 K HA 0.303 4.622 4.320 -0.000 0.000 0.263 78 K C -1.968 174.501 176.600 -0.219 0.000 0.973 78 K CA -1.865 54.366 56.287 -0.094 0.000 0.846 78 K CB 1.225 33.667 32.500 -0.096 0.000 1.100 78 K HN -0.059 nan 8.250 nan 0.000 0.438 79 P HA -0.271 nan 4.420 nan 0.000 0.217 79 P C 0.455 177.504 177.300 -0.418 0.000 1.148 79 P CA 1.495 64.275 63.100 -0.534 0.000 0.834 79 P CB 0.250 31.260 31.700 -1.149 0.000 0.783 80 E N -0.838 119.153 120.200 -0.348 0.000 2.321 80 E HA 0.000 4.350 4.350 -0.000 0.000 0.189 80 E C 0.465 176.952 176.600 -0.188 0.000 1.125 80 E CA 0.074 56.338 56.400 -0.226 0.000 1.005 80 E CB -0.780 28.815 29.700 -0.176 0.000 1.140 80 E HN 0.207 nan 8.360 nan 0.000 0.457 81 N N 0.401 118.962 118.700 -0.232 0.000 2.129 81 N HA 0.203 4.942 4.740 -0.000 0.000 0.222 81 N C 0.136 175.431 175.510 -0.358 0.000 1.303 81 N CA -0.194 52.717 53.050 -0.233 0.000 0.897 81 N CB 0.863 39.236 38.487 -0.188 0.000 1.093 81 N HN 0.199 nan 8.380 nan 0.000 0.501 82 I N 4.184 124.466 120.570 -0.479 0.000 2.505 82 I HA 0.085 4.255 4.170 -0.000 0.000 0.287 82 I C -1.709 173.861 176.117 -0.911 0.000 1.104 82 I CA -1.036 59.735 61.300 -0.882 0.000 1.387 82 I CB 0.755 38.036 38.000 -1.198 0.000 1.404 82 I HN -0.226 nan 8.210 nan 0.000 0.528 83 P HA -0.014 nan 4.420 nan 0.000 0.225 83 P C 0.628 177.634 177.300 -0.490 0.000 1.768 83 P CA -0.090 62.637 63.100 -0.621 0.000 0.943 83 P CB -0.180 31.201 31.700 -0.530 0.000 1.936 84 W N 1.775 122.920 121.300 -0.259 0.000 2.301 84 W HA -0.312 4.348 4.660 -0.000 0.000 0.325 84 W C 2.737 179.261 176.519 0.007 0.000 1.250 84 W CA 1.658 58.962 57.345 -0.069 0.000 1.261 84 W CB -1.394 28.049 29.460 -0.028 0.000 1.157 84 W HN 0.218 nan 8.180 nan 0.000 0.473 85 S N 0.537 116.379 115.700 0.237 0.000 2.392 85 S HA -0.306 4.164 4.470 -0.000 0.000 0.232 85 S C 1.489 176.168 174.600 0.132 0.000 1.041 85 S CA 1.790 60.081 58.200 0.153 0.000 1.026 85 S CB -0.732 62.526 63.200 0.097 0.000 0.845 85 S HN 0.378 nan 8.310 nan 0.000 0.465 86 K N 1.762 122.227 120.400 0.108 0.000 2.057 86 K HA 0.070 4.389 4.320 -0.000 0.000 0.207 86 K C 2.415 179.128 176.600 0.189 0.000 1.049 86 K CA 1.308 57.668 56.287 0.121 0.000 0.931 86 K CB -0.479 32.079 32.500 0.098 0.000 0.714 86 K HN 0.527 nan 8.250 nan 0.000 0.440 87 A N 0.258 123.259 122.820 0.302 0.000 2.169 87 A HA 0.158 4.477 4.320 -0.000 0.000 0.212 87 A C 1.351 179.061 177.584 0.210 0.000 1.153 87 A CA 0.880 53.092 52.037 0.292 0.000 0.756 87 A CB -0.262 19.006 19.000 0.447 0.000 0.813 87 A HN 0.434 nan 8.150 nan 0.000 0.471 88 G N -1.812 107.108 108.800 0.199 0.000 2.149 88 G HA2 0.112 4.071 3.960 -0.000 0.000 0.235 88 G HA3 0.112 4.071 3.960 -0.000 0.000 0.235 88 G C 0.241 175.231 174.900 0.151 0.000 1.018 88 G CA 0.278 45.466 45.100 0.146 0.000 0.728 88 G HN 1.569 nan 8.290 nan 0.000 0.508 89 A N -0.473 122.474 122.820 0.212 0.000 2.302 89 A HA 0.757 5.076 4.320 -0.000 0.000 0.295 89 A C 0.880 178.485 177.584 0.034 0.000 1.235 89 A CA 0.517 52.635 52.037 0.136 0.000 0.876 89 A CB 0.492 19.622 19.000 0.217 0.000 1.133 89 A HN 0.454 nan 8.150 nan 0.000 0.533 90 E N 1.235 121.450 120.200 0.025 0.000 2.244 90 E HA 0.058 4.408 4.350 -0.000 0.000 0.196 90 E C -0.861 175.618 176.600 -0.202 0.000 0.939 90 E CA 0.583 56.969 56.400 -0.024 0.000 0.884 90 E CB 0.230 29.994 29.700 0.106 0.000 0.850 90 E HN 0.773 nan 8.360 nan 0.000 0.481 91 Y N 1.255 121.450 120.300 -0.174 0.000 2.417 91 Y HA 0.223 4.773 4.550 -0.000 0.000 0.336 91 Y C -0.220 175.477 175.900 -0.338 0.000 0.961 91 Y CA -0.865 57.114 58.100 -0.202 0.000 1.215 91 Y CB 0.649 39.026 38.460 -0.139 0.000 1.120 91 Y HN -0.086 nan 8.280 nan 0.000 0.499 92 I N 4.611 124.935 120.570 -0.410 0.000 2.331 92 I HA 0.191 4.361 4.170 -0.000 0.000 0.292 92 I C -0.109 175.790 176.117 -0.363 0.000 0.998 92 I CA -1.036 59.897 61.300 -0.612 0.000 1.267 92 I CB 1.091 38.459 38.000 -1.053 0.000 1.386 92 I HN 0.179 nan 8.210 nan 0.000 0.476 93 V N 6.109 125.867 119.914 -0.260 0.000 2.339 93 V HA 0.160 4.280 4.120 -0.000 0.000 0.261 93 V C 0.666 176.721 176.094 -0.066 0.000 1.058 93 V CA -0.625 61.607 62.300 -0.114 0.000 0.897 93 V CB 0.577 32.368 31.823 -0.053 0.000 1.052 93 V HN 0.574 nan 8.190 nan 0.000 0.480 94 E N 3.590 123.769 120.200 -0.036 0.000 2.003 94 E HA 0.146 4.495 4.350 -0.000 0.000 0.279 94 E C 0.732 177.416 176.600 0.139 0.000 1.132 94 E CA 0.055 56.507 56.400 0.087 0.000 0.888 94 E CB 1.086 30.875 29.700 0.148 0.000 1.056 94 E HN 0.778 nan 8.360 nan 0.000 0.399 95 S N 0.708 116.505 115.700 0.161 0.000 2.754 95 S HA 0.005 4.475 4.470 -0.000 0.000 0.247 95 S C 1.244 175.929 174.600 0.142 0.000 1.031 95 S CA 0.097 58.387 58.200 0.149 0.000 1.014 95 S CB 0.071 63.355 63.200 0.140 0.000 0.918 95 S HN 0.366 nan 8.310 nan 0.000 0.519 96 T N -1.953 112.691 114.554 0.150 0.000 2.942 96 T HA 0.357 4.707 4.350 -0.000 0.000 0.265 96 T C 1.885 176.582 174.700 -0.006 0.000 1.062 96 T CA 1.239 63.391 62.100 0.087 0.000 1.139 96 T CB -0.760 68.142 68.868 0.057 0.000 0.883 96 T HN 1.351 nan 8.240 nan 0.000 0.468 97 G N 0.297 109.091 108.800 -0.010 0.000 2.175 97 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.244 97 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.244 97 G C 0.983 175.817 174.900 -0.111 0.000 0.982 97 G CA 0.584 45.664 45.100 -0.033 0.000 0.641 97 G HN 1.448 nan 8.290 nan 0.000 0.527 98 V N -3.556 116.190 119.914 -0.280 0.000 3.379 98 V HA 0.616 4.735 4.120 -0.000 0.000 0.249 98 V C 1.077 176.929 176.094 -0.404 0.000 1.184 98 V CA 0.693 62.735 62.300 -0.429 0.000 1.106 98 V CB -0.255 31.163 31.823 -0.676 0.000 0.826 98 V HN 0.323 nan 8.190 nan 0.000 0.465 99 F N 2.926 122.931 119.950 0.092 0.000 2.578 99 F HA 0.501 5.027 4.527 -0.000 0.000 0.314 99 F C 1.625 177.482 175.800 0.094 0.000 1.225 99 F CA -0.269 57.783 58.000 0.085 0.000 1.215 99 F CB 0.040 39.096 39.000 0.094 0.000 1.448 99 F HN 0.174 nan 8.300 nan 0.000 0.548 100 T N -3.577 111.079 114.554 0.171 0.000 3.081 100 T HA 0.056 4.406 4.350 -0.000 0.000 0.250 100 T C 0.802 175.580 174.700 0.130 0.000 1.100 100 T CA 0.408 62.590 62.100 0.135 0.000 1.038 100 T CB -0.405 68.513 68.868 0.083 0.000 0.962 100 T HN 0.314 nan 8.240 nan 0.000 0.516 101 T N -0.844 113.794 114.554 0.139 0.000 2.902 101 T HA 0.585 4.935 4.350 -0.000 0.000 0.283 101 T C 1.430 176.208 174.700 0.131 0.000 1.009 101 T CA -0.964 61.207 62.100 0.118 0.000 1.051 101 T CB 1.123 70.049 68.868 0.098 0.000 0.999 101 T HN 0.081 nan 8.240 nan 0.000 0.474 102 I N 0.589 121.233 120.570 0.123 0.000 2.145 102 I HA -0.225 3.944 4.170 -0.000 0.000 0.244 102 I C 2.848 179.047 176.117 0.137 0.000 1.075 102 I CA 1.455 62.840 61.300 0.141 0.000 1.332 102 I CB -0.422 37.654 38.000 0.125 0.000 1.033 102 I HN 0.753 nan 8.210 nan 0.000 0.410 103 E N 1.662 121.926 120.200 0.108 0.000 2.019 103 E HA -0.272 4.077 4.350 -0.000 0.000 0.208 103 E C 2.121 178.771 176.600 0.084 0.000 1.030 103 E CA 2.107 58.562 56.400 0.091 0.000 0.856 103 E CB -0.369 29.376 29.700 0.075 0.000 0.781 103 E HN 0.590 nan 8.360 nan 0.000 0.471 104 K N 0.067 120.523 120.400 0.093 0.000 2.288 104 K HA 0.109 4.428 4.320 -0.000 0.000 0.201 104 K C 1.984 178.591 176.600 0.013 0.000 1.048 104 K CA 1.080 57.406 56.287 0.066 0.000 0.956 104 K CB -0.037 32.569 32.500 0.177 0.000 0.746 104 K HN 0.032 nan 8.250 nan 0.000 0.461 105 A N 1.626 124.506 122.820 0.100 0.000 2.067 105 A HA -0.029 4.290 4.320 -0.000 0.000 0.219 105 A C 2.101 179.667 177.584 -0.031 0.000 1.158 105 A CA 1.292 53.392 52.037 0.106 0.000 0.661 105 A CB -0.450 18.647 19.000 0.161 0.000 0.801 105 A HN 0.346 nan 8.150 nan 0.000 0.452 106 S N -0.077 115.637 115.700 0.024 0.000 2.442 106 S HA -0.011 4.459 4.470 -0.000 0.000 0.236 106 S C 2.190 176.766 174.600 -0.040 0.000 1.007 106 S CA 0.830 59.093 58.200 0.104 0.000 0.965 106 S CB -0.376 63.037 63.200 0.355 0.000 0.773 106 S HN 0.800 nan 8.310 nan 0.000 0.504 107 A N 1.980 124.696 122.820 -0.173 0.000 1.940 107 A HA -0.260 4.060 4.320 -0.000 0.000 0.221 107 A C 1.746 179.191 177.584 -0.233 0.000 1.190 107 A CA 1.817 53.706 52.037 -0.247 0.000 0.647 107 A CB -1.027 17.698 19.000 -0.458 0.000 0.821 107 A HN 0.591 nan 8.150 nan 0.000 0.457 108 H N -1.764 117.184 119.070 -0.204 0.000 2.489 108 H HA -0.146 4.409 4.556 -0.000 0.000 0.295 108 H C 1.778 177.044 175.328 -0.102 0.000 1.082 108 H CA 1.612 57.594 56.048 -0.110 0.000 1.295 108 H CB -0.375 29.235 29.762 -0.253 0.000 1.380 108 H HN 0.621 nan 8.280 nan 0.000 0.548 109 F N 1.411 121.441 119.950 0.133 0.000 2.186 109 F HA -0.111 4.416 4.527 -0.000 0.000 0.299 109 F C 2.411 178.242 175.800 0.052 0.000 1.090 109 F CA 1.194 59.235 58.000 0.069 0.000 1.307 109 F CB -0.217 38.798 39.000 0.026 0.000 1.019 109 F HN 0.169 nan 8.300 nan 0.000 0.489 110 K N 0.228 120.743 120.400 0.191 0.000 2.504 110 K HA 0.066 4.386 4.320 -0.000 0.000 0.195 110 K C 1.773 178.410 176.600 0.061 0.000 1.036 110 K CA 1.349 57.693 56.287 0.095 0.000 0.984 110 K CB -0.748 31.773 32.500 0.036 0.000 0.788 110 K HN 0.170 nan 8.250 nan 0.000 0.488 111 G N -0.433 108.428 108.800 0.101 0.000 3.088 111 G HA2 0.303 4.263 3.960 -0.000 0.000 0.217 111 G HA3 0.303 4.263 3.960 -0.000 0.000 0.217 111 G C 0.868 175.853 174.900 0.142 0.000 1.159 111 G CA -0.092 45.049 45.100 0.068 0.000 0.760 111 G HN 0.586 nan 8.290 nan 0.000 0.550 112 G N -1.285 107.621 108.800 0.177 0.000 2.168 112 G HA2 0.175 4.135 3.960 -0.000 0.000 0.197 112 G HA3 0.175 4.135 3.960 -0.000 0.000 0.197 112 G C 0.488 175.492 174.900 0.172 0.000 0.997 112 G CA 0.080 45.275 45.100 0.159 0.000 0.658 112 G HN 1.211 nan 8.290 nan 0.000 0.513 113 A N -0.183 122.755 122.820 0.196 0.000 2.407 113 A HA 0.732 5.051 4.320 -0.000 0.000 0.248 113 A C 1.206 178.873 177.584 0.138 0.000 1.082 113 A CA 1.394 53.452 52.037 0.035 0.000 0.785 113 A CB 0.758 19.647 19.000 -0.184 0.000 1.020 113 A HN 0.351 nan 8.150 nan 0.000 0.489 114 K N 0.431 120.807 120.400 -0.040 0.000 2.063 114 K HA 0.139 4.459 4.320 -0.000 0.000 0.204 114 K C 0.198 176.797 176.600 -0.001 0.000 1.039 114 K CA 1.347 57.591 56.287 -0.072 0.000 0.957 114 K CB 0.101 32.437 32.500 -0.274 0.000 0.764 114 K HN 0.604 nan 8.250 nan 0.000 0.447 115 K N -0.184 120.036 120.400 -0.300 0.000 2.400 115 K HA 0.466 4.785 4.320 -0.000 0.000 0.246 115 K C -1.274 175.214 176.600 -0.186 0.000 0.995 115 K CA -0.945 55.250 56.287 -0.153 0.000 0.840 115 K CB 2.353 34.605 32.500 -0.413 0.000 1.293 115 K HN -0.153 nan 8.250 nan 0.000 0.445 116 V N 2.356 122.235 119.914 -0.058 0.000 2.577 116 V HA 0.424 4.544 4.120 -0.000 0.000 0.303 116 V C -0.815 175.269 176.094 -0.017 0.000 1.042 116 V CA -0.896 61.318 62.300 -0.144 0.000 0.872 116 V CB 1.708 33.406 31.823 -0.208 0.000 0.998 116 V HN 0.536 nan 8.190 nan 0.000 0.423 117 I N 5.763 126.310 120.570 -0.038 0.000 2.354 117 I HA 0.443 4.613 4.170 -0.000 0.000 0.286 117 I C -0.369 175.770 176.117 0.036 0.000 1.007 117 I CA -0.210 61.101 61.300 0.018 0.000 1.167 117 I CB 1.420 39.417 38.000 -0.006 0.000 1.320 117 I HN 0.355 nan 8.210 nan 0.000 0.458 118 I N 5.321 125.945 120.570 0.090 0.000 2.337 118 I HA 0.102 4.272 4.170 -0.000 0.000 0.291 118 I C 0.942 177.145 176.117 0.143 0.000 1.046 118 I CA 0.180 61.551 61.300 0.119 0.000 1.324 118 I CB 0.888 38.970 38.000 0.137 0.000 1.409 118 I HN 0.627 nan 8.210 nan 0.000 0.494 119 S N 5.411 121.206 115.700 0.158 0.000 3.456 119 S HA 0.758 5.227 4.470 -0.000 0.000 0.229 119 S C 0.150 174.942 174.600 0.320 0.000 1.416 119 S CA -0.138 58.220 58.200 0.264 0.000 1.197 119 S CB -0.447 62.902 63.200 0.248 0.000 1.201 119 S HN 0.800 nan 8.310 nan 0.000 0.479 120 A N 0.966 123.927 122.820 0.235 0.000 2.567 120 A HA 0.722 5.042 4.320 -0.000 0.000 0.291 120 A C -3.370 174.280 177.584 0.110 0.000 1.048 120 A CA -1.455 50.661 52.037 0.131 0.000 0.661 120 A CB 0.051 19.099 19.000 0.079 0.000 1.288 120 A HN 0.331 nan 8.150 nan 0.000 0.424 121 P HA 0.333 nan 4.420 nan 0.000 0.269 121 P C -0.334 177.000 177.300 0.057 0.000 1.215 121 P CA 0.260 63.391 63.100 0.052 0.000 0.780 121 P CB 0.943 32.654 31.700 0.019 0.000 0.898 122 S N 0.938 116.672 115.700 0.057 0.000 2.548 122 S HA 0.612 5.082 4.470 -0.000 0.000 0.286 122 S C 0.796 175.421 174.600 0.043 0.000 1.098 122 S CA -0.247 57.990 58.200 0.062 0.000 0.930 122 S CB 1.139 64.390 63.200 0.085 0.000 1.070 122 S HN 0.326 nan 8.310 nan 0.000 0.480 123 A N 2.260 125.105 122.820 0.042 0.000 2.016 123 A HA 0.107 4.427 4.320 -0.000 0.000 0.217 123 A C 1.123 178.726 177.584 0.031 0.000 1.162 123 A CA 1.596 53.651 52.037 0.030 0.000 0.662 123 A CB -0.354 18.663 19.000 0.029 0.000 0.812 123 A HN 0.907 nan 8.150 nan 0.000 0.450 124 D N -2.106 118.321 120.400 0.045 0.000 2.453 124 D HA 0.353 4.993 4.640 -0.000 0.000 0.256 124 D C 0.500 176.835 176.300 0.059 0.000 1.152 124 D CA 0.474 54.501 54.000 0.045 0.000 0.818 124 D CB -0.616 40.214 40.800 0.049 0.000 1.259 124 D HN 0.272 nan 8.370 nan 0.000 0.531 125 A N 1.224 124.090 122.820 0.078 0.000 2.354 125 A HA 0.581 4.901 4.320 -0.000 0.000 0.269 125 A C -2.438 175.200 177.584 0.089 0.000 1.109 125 A CA -1.168 50.933 52.037 0.107 0.000 0.800 125 A CB 0.040 19.123 19.000 0.137 0.000 1.045 125 A HN -0.060 nan 8.150 nan 0.000 0.489 126 P HA 0.119 nan 4.420 nan 0.000 0.263 126 P C -0.497 176.776 177.300 -0.044 0.000 1.195 126 P CA 0.727 63.834 63.100 0.013 0.000 0.762 126 P CB 0.273 32.085 31.700 0.186 0.000 0.799 127 M N 3.751 123.197 119.600 -0.256 0.000 2.238 127 M HA 0.445 4.925 4.480 -0.000 0.000 0.350 127 M C -0.615 175.412 176.300 -0.456 0.000 1.138 127 M CA -0.148 55.050 55.300 -0.170 0.000 1.040 127 M CB 0.620 33.171 32.600 -0.081 0.000 1.639 127 M HN 0.213 nan 8.290 nan 0.000 0.451 128 F N 1.585 121.564 119.950 0.049 0.000 2.593 128 F HA 0.730 5.256 4.527 -0.001 0.000 0.320 128 F C -0.480 175.327 175.800 0.010 0.000 1.060 128 F CA -0.936 57.080 58.000 0.027 0.000 0.940 128 F CB 1.790 40.800 39.000 0.017 0.000 1.268 128 F HN 0.089 nan 8.300 nan 0.000 0.475 129 V N 1.425 121.446 119.914 0.179 0.000 2.462 129 V HA 0.172 4.292 4.120 -0.000 0.000 0.288 129 V C -0.693 175.434 176.094 0.056 0.000 1.020 129 V CA -1.163 61.191 62.300 0.090 0.000 0.857 129 V CB 1.288 33.139 31.823 0.048 0.000 1.013 129 V HN 0.918 nan 8.190 nan 0.000 0.431 130 C N 4.173 123.481 119.300 0.014 0.000 2.465 130 C HA 0.394 4.853 4.460 -0.000 0.000 0.402 130 C C 1.836 176.809 174.990 -0.027 0.000 1.448 130 C CA 1.447 60.440 59.018 -0.041 0.000 1.589 130 C CB -0.866 26.835 27.740 -0.064 0.000 2.535 130 C HN 1.455 nan 8.230 nan 0.000 0.600 131 G N 2.107 110.880 108.800 -0.045 0.000 2.241 131 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 131 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 131 G C 0.427 175.320 174.900 -0.011 0.000 0.998 131 G CA 0.418 45.501 45.100 -0.028 0.000 0.621 131 G HN 0.642 nan 8.290 nan 0.000 0.519 132 V N 0.897 120.812 119.914 0.003 0.000 2.743 132 V HA 0.232 4.352 4.120 -0.000 0.000 0.237 132 V C 1.384 177.495 176.094 0.028 0.000 1.113 132 V CA 1.731 64.038 62.300 0.013 0.000 1.141 132 V CB 0.248 32.079 31.823 0.013 0.000 0.873 132 V HN 0.724 nan 8.190 nan 0.000 0.486 133 N N -0.430 118.306 118.700 0.060 0.000 2.466 133 N HA 0.179 4.919 4.740 -0.000 0.000 0.272 133 N C 0.659 176.309 175.510 0.234 0.000 1.455 133 N CA -0.085 53.025 53.050 0.100 0.000 0.875 133 N CB -0.121 38.391 38.487 0.043 0.000 1.372 133 N HN 0.345 nan 8.380 nan 0.000 0.492 134 L N 0.559 121.864 121.223 0.136 0.000 2.275 134 L HA -0.057 4.282 4.340 -0.000 0.000 0.215 134 L C 2.373 179.341 176.870 0.164 0.000 1.119 134 L CA 1.111 55.990 54.840 0.066 0.000 0.790 134 L CB -0.069 41.752 42.059 -0.395 0.000 0.919 134 L HN 0.293 nan 8.230 nan 0.000 0.443 135 E N 0.819 121.110 120.200 0.151 0.000 2.418 135 E HA -0.214 4.135 4.350 -0.000 0.000 0.197 135 E C 1.374 178.108 176.600 0.224 0.000 1.026 135 E CA 0.908 57.416 56.400 0.180 0.000 0.862 135 E CB -0.145 29.620 29.700 0.108 0.000 0.799 135 E HN 0.420 nan 8.360 nan 0.000 0.518 136 K N -0.024 120.555 120.400 0.299 0.000 2.459 136 K HA -0.014 4.306 4.320 -0.000 0.000 0.193 136 K C 0.159 177.017 176.600 0.431 0.000 1.030 136 K CA -0.127 56.343 56.287 0.303 0.000 1.026 136 K CB -0.075 32.570 32.500 0.243 0.000 0.809 136 K HN 0.108 nan 8.250 nan 0.000 0.504 137 Y N 1.654 122.160 120.300 0.343 0.000 2.346 137 Y HA 0.056 4.606 4.550 -0.000 0.000 0.330 137 Y C -0.085 175.870 175.900 0.092 0.000 1.178 137 Y CA -0.575 57.617 58.100 0.153 0.000 1.331 137 Y CB 0.750 39.105 38.460 -0.176 0.000 1.253 137 Y HN -0.079 nan 8.280 nan 0.000 0.529 138 S N 3.595 118.740 115.700 -0.925 0.000 2.546 138 S HA 0.374 4.844 4.470 -0.000 0.000 0.274 138 S C 0.054 174.125 174.600 -0.882 0.000 1.121 138 S CA -1.062 56.730 58.200 -0.679 0.000 0.887 138 S CB 2.065 65.104 63.200 -0.268 0.000 1.094 138 S HN 0.737 nan 8.310 nan 0.000 0.474 139 K N 1.477 121.605 120.400 -0.453 0.000 2.127 139 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 139 K C 1.426 177.926 176.600 -0.167 0.000 1.047 139 K CA 2.009 58.161 56.287 -0.225 0.000 0.927 139 K CB -0.567 31.881 32.500 -0.088 0.000 0.716 139 K HN 0.843 nan 8.250 nan 0.000 0.450 140 D N 0.967 121.267 120.400 -0.166 0.000 2.351 140 D HA -0.178 4.461 4.640 -0.000 0.000 0.216 140 D C 0.429 176.681 176.300 -0.079 0.000 0.968 140 D CA 0.640 54.576 54.000 -0.106 0.000 0.899 140 D CB -0.159 40.589 40.800 -0.087 0.000 0.907 140 D HN 0.279 nan 8.370 nan 0.000 0.514 141 M N 1.048 120.590 119.600 -0.097 0.000 2.194 141 M HA 0.118 4.597 4.480 -0.000 0.000 0.347 141 M C 0.996 177.358 176.300 0.104 0.000 1.439 141 M CA -0.233 55.086 55.300 0.032 0.000 1.131 141 M CB 1.407 34.065 32.600 0.098 0.000 1.733 141 M HN -0.268 nan 8.290 nan 0.000 0.467 142 K N 1.992 122.449 120.400 0.095 0.000 2.323 142 K HA 0.225 4.545 4.320 -0.000 0.000 0.197 142 K C -0.006 176.796 176.600 0.337 0.000 1.043 142 K CA 0.594 56.964 56.287 0.139 0.000 0.997 142 K CB 0.557 33.006 32.500 -0.085 0.000 0.807 142 K HN 0.443 nan 8.250 nan 0.000 0.497 143 V N 2.268 122.351 119.914 0.282 0.000 2.569 143 V HA 0.283 4.403 4.120 -0.000 0.000 0.301 143 V C -0.403 175.837 176.094 0.242 0.000 1.044 143 V CA -1.019 61.437 62.300 0.259 0.000 0.874 143 V CB 1.987 33.966 31.823 0.261 0.000 1.002 143 V HN 0.008 nan 8.190 nan 0.000 0.424 144 V N 1.820 121.873 119.914 0.231 0.000 3.126 144 V HA 0.960 5.080 4.120 -0.000 0.000 0.314 144 V C -0.412 175.824 176.094 0.237 0.000 1.138 144 V CA -0.675 61.804 62.300 0.299 0.000 1.034 144 V CB 2.267 34.300 31.823 0.350 0.000 1.075 144 V HN 0.793 nan 8.190 nan 0.000 0.442 145 S N 0.248 116.116 115.700 0.280 0.000 2.526 145 S HA 0.445 4.914 4.470 -0.000 0.000 0.293 145 S C 0.056 174.798 174.600 0.237 0.000 1.092 145 S CA -0.536 57.789 58.200 0.209 0.000 0.980 145 S CB 1.471 64.764 63.200 0.155 0.000 1.048 145 S HN 1.006 nan 8.310 nan 0.000 0.483 146 N N 2.555 121.371 118.700 0.194 0.000 2.276 146 N HA 0.338 5.078 4.740 -0.000 0.000 0.212 146 N C 0.621 176.286 175.510 0.258 0.000 1.127 146 N CA 0.425 53.581 53.050 0.176 0.000 0.834 146 N CB -0.083 38.416 38.487 0.021 0.000 1.014 146 N HN 0.900 nan 8.380 nan 0.000 0.491 147 A N 0.364 123.309 122.820 0.208 0.000 6.082 147 A HA -0.240 4.080 4.320 -0.000 0.000 0.269 147 A C 0.196 177.892 177.584 0.187 0.000 2.078 147 A CA 0.758 52.889 52.037 0.157 0.000 0.711 147 A CB -1.792 17.277 19.000 0.115 0.000 1.114 147 A HN 0.565 nan 8.150 nan 0.000 0.371 148 S N -1.555 114.182 115.700 0.062 0.000 2.718 148 S HA 0.512 4.982 4.470 -0.000 0.000 0.300 148 S C 1.427 175.922 174.600 -0.176 0.000 1.117 148 S CA 0.228 58.352 58.200 -0.126 0.000 1.002 148 S CB 0.958 64.101 63.200 -0.096 0.000 1.092 148 S HN 2.445 nan 8.310 nan 0.000 0.542 149 C N 0.126 119.169 119.300 -0.427 0.000 2.403 149 C HA -0.050 4.410 4.460 -0.000 0.000 0.277 149 C C 2.368 177.328 174.990 -0.050 0.000 1.248 149 C CA 1.375 60.304 59.018 -0.150 0.000 1.762 149 C CB -2.292 25.425 27.740 -0.039 0.000 2.014 149 C HN 0.895 nan 8.230 nan 0.000 0.486 150 T N 0.942 115.461 114.554 -0.059 0.000 2.896 150 T HA -0.076 4.274 4.350 -0.000 0.000 0.263 150 T C 1.884 176.448 174.700 -0.227 0.000 1.050 150 T CA 2.105 64.070 62.100 -0.224 0.000 1.140 150 T CB -0.614 68.257 68.868 0.004 0.000 0.877 150 T HN 0.684 nan 8.240 nan 0.000 0.457 151 T N 2.578 117.071 114.554 -0.102 0.000 2.759 151 T HA -0.101 4.249 4.350 -0.000 0.000 0.269 151 T C 1.949 176.609 174.700 -0.068 0.000 1.042 151 T CA 0.843 62.903 62.100 -0.068 0.000 1.140 151 T CB -0.346 68.510 68.868 -0.020 0.000 0.864 151 T HN 0.364 nan 8.240 nan 0.000 0.455 152 N N 0.266 118.944 118.700 -0.038 0.000 2.364 152 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 152 N C 2.030 177.487 175.510 -0.088 0.000 1.022 152 N CA 0.747 53.794 53.050 -0.005 0.000 0.883 152 N CB -0.210 38.347 38.487 0.117 0.000 0.965 152 N HN 0.416 nan 8.380 nan 0.000 0.438 153 C N 0.073 119.220 119.300 -0.254 0.000 2.519 153 C HA 0.211 4.671 4.460 -0.000 0.000 0.281 153 C C 2.596 177.476 174.990 -0.184 0.000 1.331 153 C CA -0.271 58.556 59.018 -0.320 0.000 1.725 153 C CB -1.072 26.151 27.740 -0.862 0.000 2.079 153 C HN 0.346 nan 8.230 nan 0.000 0.496 154 L N 1.297 122.413 121.223 -0.178 0.000 2.005 154 L HA 0.022 4.362 4.340 -0.000 0.000 0.207 154 L C 2.946 179.787 176.870 -0.049 0.000 1.072 154 L CA 1.898 56.681 54.840 -0.095 0.000 0.744 154 L CB -0.884 41.121 42.059 -0.089 0.000 0.895 154 L HN 0.439 nan 8.230 nan 0.000 0.433 155 A N 0.635 123.426 122.820 -0.047 0.000 1.884 155 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 155 A C -0.158 177.421 177.584 -0.008 0.000 1.197 155 A CA 2.272 54.294 52.037 -0.024 0.000 0.637 155 A CB -2.032 16.956 19.000 -0.020 0.000 0.827 155 A HN 0.367 nan 8.150 nan 0.000 0.450 156 P HA -0.121 nan 4.420 nan 0.000 0.214 156 P C 1.700 179.009 177.300 0.016 0.000 1.163 156 P CA 1.543 64.648 63.100 0.008 0.000 0.883 156 P CB -0.155 31.553 31.700 0.013 0.000 0.788 157 V N 0.047 119.978 119.914 0.027 0.000 2.287 157 V HA -0.280 3.839 4.120 -0.000 0.000 0.248 157 V C 2.448 178.572 176.094 0.049 0.000 1.053 157 V CA 2.335 64.666 62.300 0.053 0.000 1.027 157 V CB -1.744 30.131 31.823 0.087 0.000 0.646 157 V HN 0.103 nan 8.190 nan 0.000 0.447 158 A N -0.218 122.622 122.820 0.034 0.000 1.902 158 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 158 A C 2.351 179.974 177.584 0.065 0.000 1.181 158 A CA 2.240 54.300 52.037 0.040 0.000 0.623 158 A CB -0.535 18.466 19.000 0.001 0.000 0.818 158 A HN 0.541 nan 8.150 nan 0.000 0.443 159 K N -0.166 120.260 120.400 0.044 0.000 2.009 159 K HA -0.140 4.180 4.320 -0.000 0.000 0.210 159 K C 1.853 178.476 176.600 0.039 0.000 1.049 159 K CA 1.943 58.262 56.287 0.053 0.000 0.929 159 K CB -0.379 32.135 32.500 0.023 0.000 0.714 159 K HN 0.227 nan 8.250 nan 0.000 0.440 160 V N 1.924 121.844 119.914 0.009 0.000 2.295 160 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 160 V C 2.461 178.544 176.094 -0.018 0.000 1.049 160 V CA 1.723 64.003 62.300 -0.032 0.000 1.024 160 V CB -0.390 31.403 31.823 -0.051 0.000 0.648 160 V HN 0.337 nan 8.190 nan 0.000 0.447 161 L N -0.765 120.504 121.223 0.077 0.000 2.017 161 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 161 L C 2.642 179.614 176.870 0.171 0.000 1.073 161 L CA 2.101 57.060 54.840 0.198 0.000 0.745 161 L CB -0.759 41.425 42.059 0.208 0.000 0.894 161 L HN 0.440 nan 8.230 nan 0.000 0.432 162 H N 0.359 119.446 119.070 0.028 0.000 2.321 162 H HA -0.176 4.380 4.556 -0.001 0.000 0.300 162 H C 2.146 177.442 175.328 -0.054 0.000 1.087 162 H CA 1.957 58.010 56.048 0.008 0.000 1.319 162 H CB 0.063 29.826 29.762 0.002 0.000 1.379 162 H HN 0.278 nan 8.280 nan 0.000 0.501 163 E N -0.500 119.603 120.200 -0.162 0.000 2.118 163 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 163 E C 1.921 178.322 176.600 -0.332 0.000 0.992 163 E CA 0.998 57.246 56.400 -0.252 0.000 0.804 163 E CB 0.069 29.677 29.700 -0.154 0.000 0.741 163 E HN 0.548 nan 8.360 nan 0.000 0.458 164 N N -0.661 117.767 118.700 -0.455 0.000 2.305 164 N HA -0.012 4.727 4.740 -0.000 0.000 0.179 164 N C 1.040 175.961 175.510 -0.981 0.000 1.019 164 N CA 0.954 53.489 53.050 -0.858 0.000 0.869 164 N CB 0.256 37.935 38.487 -1.347 0.000 1.000 164 N HN 0.142 nan 8.380 nan 0.000 0.431 165 F N 0.122 120.045 119.950 -0.046 0.000 2.817 165 F HA 0.304 4.831 4.527 0.000 0.000 0.333 165 F C -0.168 175.628 175.800 -0.008 0.000 1.085 165 F CA -0.439 57.550 58.000 -0.019 0.000 1.170 165 F CB 0.456 39.461 39.000 0.008 0.000 1.066 165 F HN -0.166 nan 8.300 nan 0.000 0.564 166 E N 2.100 122.341 120.200 0.067 0.000 7.494 166 E HA -0.187 4.163 4.350 -0.000 0.000 0.356 166 E C -0.973 175.806 176.600 0.299 0.000 0.670 166 E CA -0.104 56.361 56.400 0.107 0.000 1.219 166 E CB -0.374 29.347 29.700 0.034 0.000 0.933 166 E HN 0.364 nan 8.360 nan 0.000 0.264 167 I N 6.231 127.090 120.570 0.482 0.000 2.337 167 I HA 0.041 4.211 4.170 -0.000 0.000 0.291 167 I C 1.576 177.782 176.117 0.149 0.000 1.046 167 I CA -0.522 60.914 61.300 0.227 0.000 1.324 167 I CB 1.115 39.182 38.000 0.112 0.000 1.409 167 I HN 0.449 nan 8.210 nan 0.000 0.494 168 V N 6.000 125.988 119.914 0.124 0.000 2.302 168 V HA -0.066 4.054 4.120 -0.000 0.000 0.243 168 V C 0.579 176.710 176.094 0.063 0.000 1.036 168 V CA 1.361 63.717 62.300 0.093 0.000 1.020 168 V CB -0.455 31.425 31.823 0.095 0.000 0.657 168 V HN 0.886 nan 8.190 nan 0.000 0.453 169 E N -1.326 118.916 120.200 0.070 0.000 2.375 169 E HA 0.620 4.969 4.350 -0.000 0.000 0.280 169 E C -0.624 176.010 176.600 0.057 0.000 0.972 169 E CA -0.583 55.849 56.400 0.053 0.000 0.782 169 E CB 2.013 31.749 29.700 0.059 0.000 1.229 169 E HN 0.184 nan 8.360 nan 0.000 0.439 170 G N 1.235 110.053 108.800 0.031 0.000 2.733 170 G HA2 0.580 4.540 3.960 -0.000 0.000 0.297 170 G HA3 0.580 4.540 3.960 -0.000 0.000 0.297 170 G C -1.572 173.332 174.900 0.006 0.000 1.422 170 G CA -0.823 44.288 45.100 0.018 0.000 0.942 170 G HN 0.343 nan 8.290 nan 0.000 0.510 171 L N 1.952 123.175 121.223 0.000 0.000 2.362 171 L HA 0.645 4.985 4.340 -0.000 0.000 0.275 171 L C -0.023 176.836 176.870 -0.020 0.000 0.998 171 L CA -0.730 54.107 54.840 -0.005 0.000 0.820 171 L CB 2.267 44.334 42.059 0.013 0.000 1.270 171 L HN 0.476 nan 8.230 nan 0.000 0.415 172 M N 2.613 122.198 119.600 -0.025 0.000 2.364 172 M HA 0.532 5.012 4.480 -0.000 0.000 0.334 172 M C -1.334 174.948 176.300 -0.029 0.000 1.107 172 M CA -0.061 55.222 55.300 -0.028 0.000 0.988 172 M CB 1.996 34.578 32.600 -0.031 0.000 1.673 172 M HN 0.505 nan 8.290 nan 0.000 0.441 173 T N 2.424 116.969 114.554 -0.015 0.000 2.848 173 T HA 0.405 4.755 4.350 -0.000 0.000 0.285 173 T C -0.867 173.851 174.700 0.029 0.000 0.995 173 T CA -0.394 61.705 62.100 -0.002 0.000 0.970 173 T CB 1.606 70.506 68.868 0.054 0.000 0.976 173 T HN 0.711 nan 8.240 nan 0.000 0.441 174 T N 2.547 117.129 114.554 0.048 0.000 2.786 174 T HA 0.484 4.833 4.350 -0.000 0.000 0.283 174 T C -0.512 174.286 174.700 0.163 0.000 0.992 174 T CA -0.521 61.645 62.100 0.110 0.000 0.954 174 T CB 0.394 69.362 68.868 0.167 0.000 0.934 174 T HN 0.319 nan 8.240 nan 0.000 0.440 175 V N 7.641 127.639 119.914 0.140 0.000 2.338 175 V HA 0.284 4.404 4.120 -0.000 0.000 0.255 175 V C 0.536 176.704 176.094 0.124 0.000 1.082 175 V CA -0.688 61.710 62.300 0.163 0.000 0.951 175 V CB -0.239 31.632 31.823 0.079 0.000 1.102 175 V HN 0.809 nan 8.190 nan 0.000 0.489 176 H N 3.472 122.585 119.070 0.072 0.000 2.472 176 H HA 0.667 5.223 4.556 -0.000 0.000 0.335 176 H C 0.206 175.548 175.328 0.023 0.000 1.136 176 H CA -0.049 56.018 56.048 0.031 0.000 1.264 176 H CB 2.060 31.851 29.762 0.049 0.000 1.486 176 H HN 0.669 nan 8.280 nan 0.000 0.517 177 A N 3.351 126.129 122.820 -0.070 0.000 2.327 177 A HA 0.304 4.624 4.320 -0.000 0.000 0.255 177 A C 0.420 178.135 177.584 0.218 0.000 1.099 177 A CA -0.112 51.948 52.037 0.039 0.000 0.801 177 A CB -0.137 18.817 19.000 -0.076 0.000 1.062 177 A HN 0.597 nan 8.150 nan 0.000 0.496 178 V N -0.490 119.497 119.914 0.122 0.000 2.999 178 V HA 0.509 4.629 4.120 -0.000 0.000 0.307 178 V C 0.510 176.679 176.094 0.124 0.000 1.084 178 V CA 0.262 62.629 62.300 0.113 0.000 1.155 178 V CB 0.161 32.023 31.823 0.064 0.000 0.975 178 V HN 1.263 nan 8.190 nan 0.000 0.490 179 T N 0.473 115.081 114.554 0.089 0.000 2.950 179 T HA 0.741 5.091 4.350 -0.000 0.000 0.288 179 T C 0.965 175.691 174.700 0.044 0.000 1.035 179 T CA -0.303 61.839 62.100 0.071 0.000 1.028 179 T CB 1.732 70.612 68.868 0.019 0.000 1.109 179 T HN 1.381 nan 8.240 nan 0.000 0.514 180 A N 0.715 123.559 122.820 0.040 0.000 2.121 180 A HA 0.075 4.395 4.320 -0.000 0.000 0.218 180 A C 2.152 179.748 177.584 0.020 0.000 1.154 180 A CA 1.499 53.555 52.037 0.032 0.000 0.679 180 A CB -1.346 17.674 19.000 0.033 0.000 0.795 180 A HN 1.080 nan 8.150 nan 0.000 0.458 181 T N -2.356 112.206 114.554 0.012 0.000 3.169 181 T HA 0.200 4.550 4.350 -0.000 0.000 0.250 181 T C 0.655 175.361 174.700 0.010 0.000 1.111 181 T CA -0.101 62.003 62.100 0.005 0.000 1.010 181 T CB -0.133 68.732 68.868 -0.006 0.000 0.984 181 T HN 0.564 nan 8.240 nan 0.000 0.537 182 Q N 0.760 120.570 119.800 0.016 0.000 2.169 182 Q HA 0.501 4.841 4.340 -0.000 0.000 0.234 182 Q C -0.470 175.542 176.000 0.019 0.000 0.980 182 Q CA -1.056 54.760 55.803 0.020 0.000 0.941 182 Q CB 0.898 29.652 28.738 0.026 0.000 1.199 182 Q HN 0.085 nan 8.270 nan 0.000 0.496 183 K N 0.928 121.339 120.400 0.019 0.000 2.207 183 K HA 0.201 4.521 4.320 -0.000 0.000 0.255 183 K C 0.783 177.392 176.600 0.015 0.000 0.941 183 K CA -0.259 56.037 56.287 0.014 0.000 0.825 183 K CB 1.539 34.044 32.500 0.008 0.000 1.119 183 K HN 0.795 nan 8.250 nan 0.000 0.430 184 T N -2.255 112.307 114.554 0.014 0.000 2.915 184 T HA -0.027 4.323 4.350 -0.000 0.000 0.269 184 T C 1.127 175.832 174.700 0.009 0.000 1.071 184 T CA 0.767 62.875 62.100 0.013 0.000 1.132 184 T CB -0.352 68.523 68.868 0.013 0.000 0.878 184 T HN 0.437 nan 8.240 nan 0.000 0.479 185 V N -2.502 117.415 119.914 0.005 0.000 3.147 185 V HA 0.530 4.649 4.120 -0.000 0.000 0.306 185 V C -1.668 174.424 176.094 -0.004 0.000 1.209 185 V CA -1.696 60.605 62.300 0.001 0.000 1.023 185 V CB 1.647 33.469 31.823 -0.002 0.000 1.059 185 V HN -0.070 nan 8.190 nan 0.000 0.435 186 D N 2.177 122.572 120.400 -0.008 0.000 2.661 186 D HA 0.441 5.080 4.640 -0.000 0.000 0.244 186 D C 0.450 176.734 176.300 -0.027 0.000 1.196 186 D CA 2.049 56.038 54.000 -0.018 0.000 0.881 186 D CB 0.523 41.308 40.800 -0.024 0.000 1.141 186 D HN 1.197 nan 8.370 nan 0.000 0.530 187 G N 1.928 110.710 108.800 -0.029 0.000 2.727 187 G HA2 0.578 4.538 3.960 -0.000 0.000 0.289 187 G HA3 0.578 4.538 3.960 -0.000 0.000 0.289 187 G C -2.897 171.974 174.900 -0.048 0.000 1.418 187 G CA -1.151 43.928 45.100 -0.035 0.000 0.818 187 G HN 0.179 nan 8.290 nan 0.000 0.486 188 P HA 0.273 nan 4.420 nan 0.000 0.269 188 P C -0.420 176.869 177.300 -0.018 0.000 1.263 188 P CA 0.161 63.228 63.100 -0.055 0.000 0.813 188 P CB 1.347 33.020 31.700 -0.045 0.000 0.868 189 S N 2.428 118.126 115.700 -0.003 0.000 2.128 189 S HA 0.435 4.905 4.470 -0.000 0.000 0.157 189 S C 1.425 176.125 174.600 0.167 0.000 1.650 189 S CA -0.075 58.164 58.200 0.065 0.000 1.269 189 S CB -0.354 62.889 63.200 0.072 0.000 1.227 189 S HN 0.379 nan 8.310 nan 0.000 0.405 190 A N 2.763 125.674 122.820 0.152 0.000 1.997 190 A HA -0.192 4.128 4.320 -0.000 0.000 0.221 190 A C 1.917 179.690 177.584 0.315 0.000 1.172 190 A CA 1.976 54.186 52.037 0.290 0.000 0.645 190 A CB -0.331 18.772 19.000 0.171 0.000 0.813 190 A HN 0.743 nan 8.150 nan 0.000 0.454 191 K N -1.016 119.488 120.400 0.173 0.000 2.076 191 K HA 0.022 4.341 4.320 -0.000 0.000 0.204 191 K C 0.201 176.844 176.600 0.073 0.000 1.051 191 K CA 1.094 57.434 56.287 0.087 0.000 0.949 191 K CB 0.118 32.647 32.500 0.048 0.000 0.726 191 K HN 0.338 nan 8.250 nan 0.000 0.443 192 D N -0.752 119.727 120.400 0.132 0.000 2.378 192 D HA 0.071 4.710 4.640 -0.000 0.000 0.265 192 D C -0.154 176.292 176.300 0.244 0.000 1.229 192 D CA -0.655 53.413 54.000 0.113 0.000 0.914 192 D CB 0.152 40.984 40.800 0.054 0.000 1.140 192 D HN -0.028 nan 8.370 nan 0.000 0.516 193 W N 2.648 123.943 121.300 -0.008 0.000 2.321 193 W HA -0.126 4.533 4.660 -0.001 0.000 0.306 193 W C 1.968 178.487 176.519 -0.000 0.000 1.217 193 W CA 0.776 58.119 57.345 -0.003 0.000 1.257 193 W CB -0.454 29.004 29.460 -0.002 0.000 1.145 193 W HN 0.439 nan 8.180 nan 0.000 0.509 194 R N -0.938 119.704 120.500 0.237 0.000 2.115 194 R HA -0.019 4.320 4.340 -0.000 0.000 0.230 194 R C 2.378 178.736 176.300 0.097 0.000 1.111 194 R CA 1.265 57.449 56.100 0.140 0.000 0.976 194 R CB -1.176 29.186 30.300 0.103 0.000 0.870 194 R HN 0.231 nan 8.270 nan 0.000 0.445 195 G N 0.357 109.212 108.800 0.091 0.000 2.559 195 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.216 195 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.216 195 G C 1.186 176.116 174.900 0.050 0.000 1.126 195 G CA 0.658 45.793 45.100 0.059 0.000 0.778 195 G HN 0.441 nan 8.290 nan 0.000 0.543 196 G N -0.243 108.590 108.800 0.055 0.000 3.088 196 G HA2 0.145 4.105 3.960 -0.000 0.000 0.217 196 G HA3 0.145 4.105 3.960 -0.000 0.000 0.217 196 G C 0.745 175.653 174.900 0.014 0.000 1.159 196 G CA -0.542 44.573 45.100 0.025 0.000 0.760 196 G HN 0.121 nan 8.290 nan 0.000 0.550 197 R N 0.898 121.414 120.500 0.027 0.000 2.441 197 R HA 0.284 4.624 4.340 -0.000 0.000 0.284 197 R C 0.813 177.125 176.300 0.020 0.000 1.070 197 R CA -0.690 55.422 56.100 0.020 0.000 1.047 197 R CB 0.317 30.637 30.300 0.033 0.000 1.016 197 R HN 0.076 nan 8.270 nan 0.000 0.477 198 G N 1.245 110.053 108.800 0.013 0.000 2.113 198 G HA2 0.017 3.977 3.960 -0.000 0.000 0.263 198 G HA3 0.017 3.977 3.960 -0.000 0.000 0.263 198 G C 1.029 175.941 174.900 0.021 0.000 0.954 198 G CA 0.461 45.569 45.100 0.013 0.000 0.996 198 G HN 0.719 nan 8.290 nan 0.000 0.381 199 A N 3.074 125.907 122.820 0.023 0.000 2.014 199 A HA 0.274 4.594 4.320 -0.000 0.000 0.218 199 A C 2.568 180.167 177.584 0.026 0.000 1.163 199 A CA 1.882 53.937 52.037 0.030 0.000 0.652 199 A CB -0.051 18.968 19.000 0.032 0.000 0.808 199 A HN 1.365 nan 8.150 nan 0.000 0.449 200 A N -0.436 122.396 122.820 0.019 0.000 2.208 200 A HA 0.089 4.409 4.320 -0.000 0.000 0.209 200 A C 1.693 179.284 177.584 0.011 0.000 1.161 200 A CA 1.013 53.058 52.037 0.014 0.000 0.782 200 A CB -0.257 18.749 19.000 0.010 0.000 0.816 200 A HN 0.729 nan 8.150 nan 0.000 0.477 201 Q N -1.465 118.342 119.800 0.013 0.000 2.140 201 Q HA 0.290 4.630 4.340 -0.000 0.000 0.227 201 Q C -0.513 175.494 176.000 0.012 0.000 0.798 201 Q CA -0.415 55.394 55.803 0.009 0.000 0.987 201 Q CB 0.341 29.083 28.738 0.007 0.000 1.161 201 Q HN 0.364 nan 8.270 nan 0.000 0.480 202 N N 1.035 119.747 118.700 0.020 0.000 2.328 202 N HA 0.508 5.247 4.740 -0.000 0.000 0.299 202 N C -1.214 174.317 175.510 0.035 0.000 1.179 202 N CA -0.579 52.487 53.050 0.026 0.000 0.793 202 N CB 2.204 40.712 38.487 0.036 0.000 1.366 202 N HN 0.039 nan 8.380 nan 0.000 0.493 203 I N 2.138 122.730 120.570 0.036 0.000 2.328 203 I HA 0.365 4.535 4.170 -0.000 0.000 0.287 203 I C -0.249 175.939 176.117 0.118 0.000 1.012 203 I CA -0.390 60.940 61.300 0.049 0.000 1.195 203 I CB 0.804 38.784 38.000 -0.033 0.000 1.350 203 I HN 0.237 nan 8.210 nan 0.000 0.464 204 I N 8.710 129.374 120.570 0.158 0.000 2.330 204 I HA 0.327 4.497 4.170 -0.000 0.000 0.289 204 I C -2.379 173.861 176.117 0.206 0.000 1.001 204 I CA -2.050 59.345 61.300 0.158 0.000 1.193 204 I CB 1.427 39.485 38.000 0.098 0.000 1.345 204 I HN 0.196 nan 8.210 nan 0.000 0.461 205 P HA 0.195 nan 4.420 nan 0.000 0.276 205 P C -0.754 176.516 177.300 -0.049 0.000 1.243 205 P CA 0.148 63.267 63.100 0.033 0.000 0.768 205 P CB 0.952 32.683 31.700 0.051 0.000 0.856 206 S N 0.848 116.469 115.700 -0.131 0.000 2.709 206 S HA 0.675 5.145 4.470 -0.000 0.000 0.302 206 S C -0.336 174.179 174.600 -0.143 0.000 1.127 206 S CA -0.588 57.550 58.200 -0.103 0.000 0.905 206 S CB 1.348 64.499 63.200 -0.082 0.000 1.151 206 S HN 0.499 nan 8.310 nan 0.000 0.510 207 S N 0.010 115.644 115.700 -0.110 0.000 2.722 207 S HA 0.853 5.323 4.470 -0.000 0.000 0.292 207 S C -0.464 174.077 174.600 -0.097 0.000 1.135 207 S CA -0.562 57.574 58.200 -0.107 0.000 1.003 207 S CB 1.625 64.774 63.200 -0.085 0.000 1.067 207 S HN 0.730 nan 8.310 nan 0.000 0.546 208 T N -0.920 113.583 114.554 -0.084 0.000 2.982 208 T HA 0.569 4.919 4.350 -0.000 0.000 0.321 208 T C 0.624 175.290 174.700 -0.056 0.000 1.229 208 T CA -0.079 61.979 62.100 -0.070 0.000 1.044 208 T CB 1.005 69.837 68.868 -0.061 0.000 1.184 208 T HN 0.954 nan 8.240 nan 0.000 0.477 209 G N 1.492 110.263 108.800 -0.049 0.000 2.939 209 G HA2 0.385 4.345 3.960 -0.000 0.000 0.210 209 G HA3 0.385 4.345 3.960 -0.000 0.000 0.210 209 G C 1.636 176.513 174.900 -0.038 0.000 1.160 209 G CA 0.816 45.891 45.100 -0.041 0.000 0.770 209 G HN 1.063 nan 8.290 nan 0.000 0.543 210 A N 1.831 124.628 122.820 -0.039 0.000 1.882 210 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 210 A C 2.821 180.380 177.584 -0.042 0.000 1.253 210 A CA 3.025 55.038 52.037 -0.040 0.000 0.664 210 A CB -1.180 17.796 19.000 -0.040 0.000 0.838 210 A HN 0.966 nan 8.150 nan 0.000 0.460 211 A N -0.760 122.035 122.820 -0.043 0.000 1.865 211 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 211 A C 2.166 179.726 177.584 -0.042 0.000 1.191 211 A CA 2.481 54.492 52.037 -0.042 0.000 0.623 211 A CB -0.597 18.379 19.000 -0.040 0.000 0.826 211 A HN 0.632 nan 8.150 nan 0.000 0.444 212 K N -0.431 119.946 120.400 -0.039 0.000 2.103 212 K HA -0.114 4.205 4.320 -0.000 0.000 0.207 212 K C 2.058 178.636 176.600 -0.037 0.000 1.048 212 K CA 1.320 57.585 56.287 -0.037 0.000 0.930 212 K CB -0.333 32.147 32.500 -0.034 0.000 0.716 212 K HN 0.396 nan 8.250 nan 0.000 0.444 213 A N 0.388 123.186 122.820 -0.036 0.000 1.933 213 A HA -0.088 4.231 4.320 -0.000 0.000 0.218 213 A C 2.127 179.686 177.584 -0.042 0.000 1.175 213 A CA 1.423 53.439 52.037 -0.035 0.000 0.628 213 A CB -0.481 18.502 19.000 -0.028 0.000 0.814 213 A HN 0.173 nan 8.150 nan 0.000 0.444 214 V N -0.009 119.878 119.914 -0.044 0.000 2.867 214 V HA -0.178 3.942 4.120 -0.000 0.000 0.260 214 V C 2.565 178.625 176.094 -0.056 0.000 1.099 214 V CA 1.648 63.919 62.300 -0.048 0.000 1.122 214 V CB -1.089 30.704 31.823 -0.050 0.000 0.708 214 V HN 0.637 nan 8.190 nan 0.000 0.490 215 G N -0.656 108.112 108.800 -0.054 0.000 2.484 215 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.218 215 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.218 215 G C 1.646 176.513 174.900 -0.054 0.000 1.130 215 G CA 0.430 45.497 45.100 -0.056 0.000 0.784 215 G HN 0.432 nan 8.290 nan 0.000 0.543 216 K N -0.017 120.350 120.400 -0.055 0.000 2.128 216 K HA 0.094 4.414 4.320 -0.000 0.000 0.202 216 K C 2.600 179.150 176.600 -0.083 0.000 1.050 216 K CA 0.911 57.160 56.287 -0.065 0.000 0.966 216 K CB -0.043 32.419 32.500 -0.065 0.000 0.759 216 K HN 0.244 nan 8.250 nan 0.000 0.454 217 V N -1.259 118.607 119.914 -0.081 0.000 2.719 217 V HA 0.183 4.303 4.120 -0.000 0.000 0.252 217 V C 0.806 176.865 176.094 -0.057 0.000 1.065 217 V CA 0.883 63.131 62.300 -0.087 0.000 1.086 217 V CB -0.333 31.449 31.823 -0.068 0.000 0.700 217 V HN 0.060 nan 8.190 nan 0.000 0.467 218 I N 0.839 121.378 120.570 -0.051 0.000 2.668 218 I HA 0.328 4.498 4.170 -0.000 0.000 0.276 218 I C -1.894 174.191 176.117 -0.053 0.000 1.139 218 I CA -1.737 59.539 61.300 -0.041 0.000 1.133 218 I CB 1.672 39.644 38.000 -0.046 0.000 1.327 218 I HN 0.028 nan 8.210 nan 0.000 0.520 219 P HA -0.243 nan 4.420 nan 0.000 0.217 219 P C 1.105 178.382 177.300 -0.038 0.000 1.158 219 P CA 1.665 64.745 63.100 -0.034 0.000 0.887 219 P CB 0.288 31.977 31.700 -0.019 0.000 0.792 220 E N -0.919 119.264 120.200 -0.027 0.000 2.219 220 E HA -0.151 4.199 4.350 -0.000 0.000 0.198 220 E C 1.675 178.203 176.600 -0.121 0.000 0.998 220 E CA 0.910 57.294 56.400 -0.026 0.000 0.818 220 E CB -0.805 28.947 29.700 0.087 0.000 0.741 220 E HN 0.300 nan 8.360 nan 0.000 0.477 221 L N 0.705 121.819 121.223 -0.183 0.000 2.591 221 L HA 0.083 4.423 4.340 -0.000 0.000 0.228 221 L C 0.420 177.227 176.870 -0.104 0.000 1.133 221 L CA -0.298 54.424 54.840 -0.197 0.000 0.880 221 L CB -0.214 41.706 42.059 -0.230 0.000 1.033 221 L HN 0.056 nan 8.230 nan 0.000 0.450 222 D N 0.970 121.326 120.400 -0.074 0.000 2.502 222 D HA 0.185 4.825 4.640 -0.000 0.000 0.249 222 D C 1.291 177.567 176.300 -0.040 0.000 1.188 222 D CA 1.365 55.334 54.000 -0.051 0.000 0.890 222 D CB 0.491 41.267 40.800 -0.039 0.000 1.140 222 D HN 0.311 nan 8.370 nan 0.000 0.505 223 G N 3.789 112.567 108.800 -0.036 0.000 2.159 223 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.256 223 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.256 223 G C 0.952 175.837 174.900 -0.024 0.000 0.977 223 G CA 0.478 45.562 45.100 -0.027 0.000 0.652 223 G HN 0.586 nan 8.290 nan 0.000 0.531 224 K N -0.821 119.559 120.400 -0.034 0.000 2.373 224 K HA 0.485 4.804 4.320 -0.000 0.000 0.200 224 K C 0.661 177.248 176.600 -0.023 0.000 1.054 224 K CA 0.137 56.409 56.287 -0.026 0.000 1.065 224 K CB 0.679 33.155 32.500 -0.040 0.000 0.886 224 K HN 0.382 nan 8.250 nan 0.000 0.546 225 L N -0.376 120.828 121.223 -0.031 0.000 2.350 225 L HA 0.526 4.866 4.340 -0.000 0.000 0.260 225 L C -0.351 176.502 176.870 -0.028 0.000 1.015 225 L CA -0.774 54.049 54.840 -0.028 0.000 0.821 225 L CB 2.397 44.434 42.059 -0.038 0.000 1.370 225 L HN -0.185 nan 8.230 nan 0.000 0.416 226 T N -0.164 114.374 114.554 -0.026 0.000 2.770 226 T HA 0.711 5.061 4.350 -0.000 0.000 0.323 226 T C -1.252 173.428 174.700 -0.034 0.000 1.683 226 T CA 0.166 62.247 62.100 -0.031 0.000 1.024 226 T CB 1.842 70.694 68.868 -0.027 0.000 1.557 226 T HN 1.065 nan 8.240 nan 0.000 0.494 227 G N 1.123 109.897 108.800 -0.044 0.000 2.430 227 G HA2 0.611 4.570 3.960 -0.000 0.000 0.300 227 G HA3 0.611 4.570 3.960 -0.000 0.000 0.300 227 G C -1.594 173.258 174.900 -0.080 0.000 1.330 227 G CA -0.180 44.887 45.100 -0.055 0.000 0.813 227 G HN 1.059 nan 8.290 nan 0.000 0.487 228 M N -1.127 118.406 119.600 -0.112 0.000 2.779 228 M HA 0.974 5.454 4.480 -0.000 0.000 0.277 228 M C -0.260 175.918 176.300 -0.203 0.000 1.284 228 M CA -0.931 54.267 55.300 -0.171 0.000 0.801 228 M CB 1.341 33.803 32.600 -0.230 0.000 1.712 228 M HN 1.710 nan 8.290 nan 0.000 0.453 229 A N -0.076 122.583 122.820 -0.267 0.000 2.435 229 A HA 0.952 5.272 4.320 -0.000 0.000 0.296 229 A C -1.888 175.468 177.584 -0.380 0.000 1.147 229 A CA -0.556 51.354 52.037 -0.212 0.000 0.775 229 A CB 1.308 20.256 19.000 -0.086 0.000 1.340 229 A HN 0.669 nan 8.150 nan 0.000 0.427 230 F N 0.676 120.648 119.950 0.037 0.000 2.562 230 F HA 0.482 5.009 4.527 0.000 0.000 0.319 230 F C 0.281 176.115 175.800 0.057 0.000 1.154 230 F CA -0.518 57.502 58.000 0.033 0.000 0.931 230 F CB 2.020 41.034 39.000 0.024 0.000 1.198 230 F HN 0.431 nan 8.300 nan 0.000 0.444 231 R N 3.147 123.795 120.500 0.247 0.000 2.229 231 R HA 0.650 4.990 4.340 -0.000 0.000 0.328 231 R C -0.764 175.625 176.300 0.149 0.000 1.009 231 R CA -0.520 55.684 56.100 0.174 0.000 0.864 231 R CB 1.586 31.951 30.300 0.108 0.000 1.085 231 R HN 0.509 nan 8.270 nan 0.000 0.453 232 V N 0.354 120.343 119.914 0.124 0.000 2.919 232 V HA 0.551 4.670 4.120 -0.000 0.000 0.316 232 V C -2.159 173.970 176.094 0.059 0.000 1.077 232 V CA -2.462 59.883 62.300 0.075 0.000 0.977 232 V CB 2.117 33.973 31.823 0.056 0.000 1.039 232 V HN 0.558 nan 8.190 nan 0.000 0.441 233 P HA 0.127 nan 4.420 nan 0.000 0.237 233 P C 0.076 177.387 177.300 0.019 0.000 1.701 233 P CA 0.440 63.556 63.100 0.028 0.000 0.955 233 P CB -1.016 30.695 31.700 0.018 0.000 1.937 234 T N -2.416 112.151 114.554 0.022 0.000 2.863 234 T HA 0.423 4.773 4.350 -0.000 0.000 0.285 234 T C -1.765 172.935 174.700 -0.000 0.000 1.009 234 T CA -2.295 59.809 62.100 0.006 0.000 0.989 234 T CB 2.260 71.133 68.868 0.008 0.000 1.004 234 T HN -0.140 nan 8.240 nan 0.000 0.455 235 P HA 0.009 nan 4.420 nan 0.000 0.219 235 P C 0.138 177.416 177.300 -0.037 0.000 1.150 235 P CA 0.890 63.974 63.100 -0.027 0.000 0.814 235 P CB 0.122 31.793 31.700 -0.049 0.000 0.787 236 N N -2.200 116.467 118.700 -0.055 0.000 2.823 236 N HA 0.354 5.093 4.740 -0.000 0.000 0.251 236 N C -1.875 173.592 175.510 -0.073 0.000 1.392 236 N CA -0.471 52.541 53.050 -0.064 0.000 0.864 236 N CB 1.294 39.731 38.487 -0.083 0.000 1.481 236 N HN -0.268 nan 8.380 nan 0.000 0.508 237 V N 0.134 119.983 119.914 -0.107 0.000 3.401 237 V HA -0.112 4.007 4.120 -0.000 0.000 0.488 237 V C -0.794 175.169 176.094 -0.219 0.000 0.682 237 V CA 0.417 62.645 62.300 -0.120 0.000 2.033 237 V CB -1.516 30.326 31.823 0.032 0.000 2.477 237 V HN 0.769 nan 8.190 nan 0.000 0.503 238 S N 2.745 118.139 115.700 -0.510 0.000 2.677 238 S HA 0.909 5.379 4.470 -0.000 0.000 0.304 238 S C -0.427 173.966 174.600 -0.344 0.000 1.108 238 S CA -0.317 57.547 58.200 -0.559 0.000 0.944 238 S CB 2.565 65.142 63.200 -1.038 0.000 1.127 238 S HN 1.556 nan 8.310 nan 0.000 0.511 239 V N 1.390 121.195 119.914 -0.182 0.000 2.789 239 V HA 0.700 4.819 4.120 -0.000 0.000 0.311 239 V C -1.366 174.683 176.094 -0.075 0.000 1.073 239 V CA -0.518 61.614 62.300 -0.280 0.000 0.921 239 V CB 1.922 33.248 31.823 -0.828 0.000 1.009 239 V HN 0.677 nan 8.190 nan 0.000 0.426 240 V N 5.162 125.033 119.914 -0.073 0.000 2.398 240 V HA 0.471 4.591 4.120 -0.000 0.000 0.286 240 V C -0.603 175.417 176.094 -0.123 0.000 1.026 240 V CA -0.395 61.883 62.300 -0.036 0.000 0.868 240 V CB 1.726 33.531 31.823 -0.029 0.000 0.982 240 V HN 0.951 nan 8.190 nan 0.000 0.443 241 D N 4.931 125.282 120.400 -0.082 0.000 2.454 241 D HA 0.326 4.965 4.640 -0.000 0.000 0.225 241 D C -0.935 175.330 176.300 -0.059 0.000 1.081 241 D CA -0.353 53.594 54.000 -0.089 0.000 0.864 241 D CB 1.418 42.179 40.800 -0.064 0.000 1.040 241 D HN 0.325 nan 8.370 nan 0.000 0.517 242 L N 3.738 124.925 121.223 -0.060 0.000 2.280 242 L HA 0.495 4.835 4.340 -0.000 0.000 0.287 242 L C -0.642 176.184 176.870 -0.072 0.000 1.023 242 L CA -0.155 54.657 54.840 -0.046 0.000 0.819 242 L CB 1.610 43.658 42.059 -0.018 0.000 1.212 242 L HN 0.192 nan 8.230 nan 0.000 0.420 243 T N 4.809 119.305 114.554 -0.097 0.000 2.749 243 T HA 0.617 4.967 4.350 -0.000 0.000 0.287 243 T C -0.761 173.835 174.700 -0.173 0.000 0.970 243 T CA -0.287 61.695 62.100 -0.196 0.000 0.980 243 T CB 1.315 70.064 68.868 -0.198 0.000 0.924 243 T HN 0.460 nan 8.240 nan 0.000 0.456 244 V N 3.524 123.307 119.914 -0.218 0.000 3.007 244 V HA 0.675 4.795 4.120 -0.000 0.000 0.311 244 V C -1.075 174.993 176.094 -0.044 0.000 1.120 244 V CA -1.289 60.961 62.300 -0.084 0.000 0.980 244 V CB 2.375 34.193 31.823 -0.008 0.000 1.033 244 V HN 0.829 nan 8.190 nan 0.000 0.429 245 R N 4.952 125.523 120.500 0.118 0.000 2.265 245 R HA 0.632 4.972 4.340 -0.000 0.000 0.328 245 R C -1.218 175.175 176.300 0.155 0.000 0.969 245 R CA -0.530 55.709 56.100 0.233 0.000 0.832 245 R CB 0.888 31.360 30.300 0.287 0.000 1.139 245 R HN 0.749 nan 8.270 nan 0.000 0.457 246 L N 2.948 124.257 121.223 0.142 0.000 2.421 246 L HA 0.373 4.713 4.340 -0.000 0.000 0.263 246 L C 1.603 178.554 176.870 0.134 0.000 1.122 246 L CA -0.374 54.552 54.840 0.144 0.000 0.804 246 L CB 1.370 43.502 42.059 0.123 0.000 1.150 246 L HN 0.883 nan 8.230 nan 0.000 0.457 247 G N 1.121 110.007 108.800 0.143 0.000 2.453 247 G HA2 0.003 3.963 3.960 -0.000 0.000 0.215 247 G HA3 0.003 3.963 3.960 -0.000 0.000 0.215 247 G C 0.577 175.539 174.900 0.103 0.000 1.147 247 G CA 0.066 45.233 45.100 0.111 0.000 0.802 247 G HN 0.496 nan 8.290 nan 0.000 0.535 248 K N 1.047 121.530 120.400 0.139 0.000 2.156 248 K HA 0.397 4.717 4.320 -0.000 0.000 0.254 248 K C -0.636 176.034 176.600 0.116 0.000 0.950 248 K CA -0.400 55.968 56.287 0.135 0.000 0.849 248 K CB 2.087 34.699 32.500 0.186 0.000 1.100 248 K HN 0.141 nan 8.250 nan 0.000 0.434 249 E N 1.163 121.412 120.200 0.081 0.000 2.366 249 E HA 0.223 4.572 4.350 -0.000 0.000 0.266 249 E C -0.338 176.279 176.600 0.028 0.000 1.051 249 E CA -0.415 56.012 56.400 0.045 0.000 0.884 249 E CB 0.699 30.423 29.700 0.040 0.000 1.006 249 E HN 0.665 nan 8.360 nan 0.000 0.417 250 C N -0.194 119.079 119.300 -0.044 0.000 3.275 250 C HA 0.625 5.085 4.460 -0.000 0.000 0.340 250 C C -0.303 174.632 174.990 -0.091 0.000 1.366 250 C CA -1.095 57.863 59.018 -0.099 0.000 1.227 250 C CB 0.713 28.232 27.740 -0.369 0.000 1.512 250 C HN 0.774 nan 8.230 nan 0.000 0.461 251 S N -0.167 115.497 115.700 -0.061 0.000 2.690 251 S HA 0.519 4.988 4.470 -0.000 0.000 0.291 251 S C 0.240 174.841 174.600 0.002 0.000 1.138 251 S CA -0.322 57.881 58.200 0.005 0.000 1.013 251 S CB 0.857 64.079 63.200 0.037 0.000 1.053 251 S HN 1.278 nan 8.310 nan 0.000 0.539 252 Y N 1.165 121.444 120.300 -0.035 0.000 2.333 252 Y HA -0.136 4.414 4.550 0.000 0.000 0.290 252 Y C 1.714 177.639 175.900 0.042 0.000 1.144 252 Y CA 1.922 60.019 58.100 -0.004 0.000 1.228 252 Y CB -0.442 38.035 38.460 0.028 0.000 0.985 252 Y HN 0.762 nan 8.280 nan 0.000 0.542 253 D N -0.163 120.257 120.400 0.033 0.000 2.144 253 D HA -0.182 4.457 4.640 -0.000 0.000 0.199 253 D C 1.485 177.760 176.300 -0.041 0.000 0.984 253 D CA 1.525 55.526 54.000 0.002 0.000 0.834 253 D CB -0.170 40.665 40.800 0.058 0.000 0.955 253 D HN 0.454 nan 8.370 nan 0.000 0.465 254 D N 0.723 121.106 120.400 -0.028 0.000 2.182 254 D HA -0.100 4.540 4.640 -0.000 0.000 0.201 254 D C 2.273 178.620 176.300 0.078 0.000 0.986 254 D CA 0.431 54.459 54.000 0.046 0.000 0.847 254 D CB -0.098 40.749 40.800 0.079 0.000 0.942 254 D HN 0.342 nan 8.370 nan 0.000 0.467 255 I N 0.654 121.141 120.570 -0.138 0.000 2.233 255 I HA -0.201 3.969 4.170 -0.000 0.000 0.243 255 I C 2.265 178.253 176.117 -0.215 0.000 1.093 255 I CA 0.848 62.057 61.300 -0.152 0.000 1.380 255 I CB -0.084 37.723 38.000 -0.321 0.000 1.067 255 I HN -0.115 nan 8.210 nan 0.000 0.413 256 K N 1.199 121.449 120.400 -0.250 0.000 2.032 256 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 256 K C 2.273 178.822 176.600 -0.084 0.000 1.048 256 K CA 1.738 58.009 56.287 -0.028 0.000 0.927 256 K CB -0.368 32.197 32.500 0.107 0.000 0.712 256 K HN 0.314 nan 8.250 nan 0.000 0.441 257 A N 1.555 124.323 122.820 -0.087 0.000 1.865 257 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 257 A C 2.429 179.926 177.584 -0.145 0.000 1.191 257 A CA 2.111 54.080 52.037 -0.114 0.000 0.623 257 A CB -1.052 17.921 19.000 -0.046 0.000 0.826 257 A HN 0.355 nan 8.150 nan 0.000 0.444 258 A N -0.983 121.787 122.820 -0.083 0.000 1.917 258 A HA -0.210 4.109 4.320 -0.000 0.000 0.219 258 A C 2.226 179.707 177.584 -0.171 0.000 1.182 258 A CA 2.290 54.266 52.037 -0.101 0.000 0.633 258 A CB -0.533 18.451 19.000 -0.025 0.000 0.819 258 A HN 0.464 nan 8.150 nan 0.000 0.448 259 M N -0.766 118.682 119.600 -0.253 0.000 2.099 259 M HA -0.111 4.368 4.480 -0.000 0.000 0.262 259 M C 2.150 178.308 176.300 -0.236 0.000 1.067 259 M CA 2.055 57.177 55.300 -0.296 0.000 1.124 259 M CB -1.186 31.021 32.600 -0.656 0.000 1.353 259 M HN 0.553 nan 8.290 nan 0.000 0.410 260 K N -0.290 119.822 120.400 -0.479 0.000 2.063 260 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 260 K C 1.899 178.310 176.600 -0.316 0.000 1.048 260 K CA 1.913 57.774 56.287 -0.710 0.000 0.928 260 K CB 0.003 31.920 32.500 -0.973 0.000 0.713 260 K HN 0.247 nan 8.250 nan 0.000 0.442 261 T N 0.571 114.983 114.554 -0.235 0.000 2.674 261 T HA -0.158 4.192 4.350 -0.000 0.000 0.265 261 T C 1.846 176.481 174.700 -0.109 0.000 1.039 261 T CA 1.468 63.480 62.100 -0.147 0.000 1.150 261 T CB -0.401 68.392 68.868 -0.124 0.000 0.864 261 T HN 0.430 nan 8.240 nan 0.000 0.427 262 A N 1.896 124.651 122.820 -0.108 0.000 1.908 262 A HA -0.137 4.182 4.320 -0.000 0.000 0.218 262 A C 2.574 180.133 177.584 -0.042 0.000 1.181 262 A CA 2.343 54.337 52.037 -0.072 0.000 0.627 262 A CB -0.992 17.965 19.000 -0.073 0.000 0.818 262 A HN 0.626 nan 8.150 nan 0.000 0.445 263 S N 0.654 116.333 115.700 -0.035 0.000 2.419 263 S HA -0.181 4.289 4.470 -0.000 0.000 0.233 263 S C 1.462 176.068 174.600 0.010 0.000 1.016 263 S CA 1.353 59.564 58.200 0.019 0.000 0.974 263 S CB -0.451 62.799 63.200 0.083 0.000 0.786 263 S HN 0.831 nan 8.310 nan 0.000 0.492 264 E N 0.354 120.539 120.200 -0.024 0.000 2.498 264 E HA 0.386 4.736 4.350 -0.000 0.000 0.203 264 E C 1.154 177.742 176.600 -0.019 0.000 1.013 264 E CA 0.193 56.583 56.400 -0.016 0.000 0.927 264 E CB 0.217 29.899 29.700 -0.030 0.000 1.012 264 E HN 0.518 nan 8.360 nan 0.000 0.482 265 G N 1.950 110.734 108.800 -0.026 0.000 3.069 265 G HA2 0.197 4.157 3.960 -0.000 0.000 0.205 265 G HA3 0.197 4.157 3.960 -0.000 0.000 0.205 265 G C -1.453 173.435 174.900 -0.019 0.000 1.771 265 G CA -0.327 44.758 45.100 -0.025 0.000 0.739 265 G HN -0.048 nan 8.290 nan 0.000 0.784 266 P HA -0.033 nan 4.420 nan 0.000 0.216 266 P C 1.490 178.780 177.300 -0.016 0.000 1.157 266 P CA 1.092 64.179 63.100 -0.021 0.000 0.880 266 P CB 0.029 31.712 31.700 -0.028 0.000 0.791 267 L N -1.342 119.873 121.223 -0.013 0.000 2.629 267 L HA 0.131 4.471 4.340 -0.000 0.000 0.230 267 L C 1.168 178.045 176.870 0.011 0.000 1.151 267 L CA -0.361 54.478 54.840 -0.002 0.000 0.924 267 L CB -0.734 41.326 42.059 0.001 0.000 1.137 267 L HN 0.068 nan 8.230 nan 0.000 0.457 268 Q N 0.827 120.632 119.800 0.008 0.000 2.263 268 Q HA 0.146 4.486 4.340 -0.000 0.000 0.289 268 Q C 1.244 177.258 176.000 0.024 0.000 1.061 268 Q CA 1.209 57.025 55.803 0.021 0.000 0.927 268 Q CB 0.491 29.237 28.738 0.013 0.000 1.154 268 Q HN 0.397 nan 8.270 nan 0.000 0.378 269 G N 2.033 110.858 108.800 0.041 0.000 2.268 269 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.240 269 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.240 269 G C 0.441 175.367 174.900 0.043 0.000 1.010 269 G CA 0.257 45.382 45.100 0.041 0.000 0.618 269 G HN 0.556 nan 8.290 nan 0.000 0.516 270 V N 0.112 120.049 119.914 0.038 0.000 2.599 270 V HA 0.502 4.622 4.120 -0.000 0.000 0.237 270 V C 1.045 177.175 176.094 0.060 0.000 1.081 270 V CA 1.405 63.727 62.300 0.038 0.000 1.107 270 V CB 0.211 32.044 31.823 0.017 0.000 0.808 270 V HN 0.451 nan 8.190 nan 0.000 0.486 271 L N 1.218 122.478 121.223 0.062 0.000 2.282 271 L HA 0.781 5.121 4.340 -0.000 0.000 0.288 271 L C 0.186 177.131 176.870 0.125 0.000 1.033 271 L CA 0.177 55.070 54.840 0.088 0.000 0.807 271 L CB 0.690 42.790 42.059 0.068 0.000 1.209 271 L HN 0.155 nan 8.230 nan 0.000 0.423 272 G N 3.308 112.207 108.800 0.165 0.000 2.491 272 G HA2 0.459 4.419 3.960 -0.000 0.000 0.327 272 G HA3 0.459 4.419 3.960 -0.000 0.000 0.327 272 G C -2.081 173.006 174.900 0.313 0.000 1.189 272 G CA -0.368 44.860 45.100 0.214 0.000 0.956 272 G HN 0.635 nan 8.290 nan 0.000 0.491 273 Y N -0.458 119.954 120.300 0.188 0.000 2.470 273 Y HA 0.636 5.186 4.550 -0.001 0.000 0.341 273 Y C -0.437 175.603 175.900 0.233 0.000 1.021 273 Y CA -0.690 57.553 58.100 0.239 0.000 1.025 273 Y CB 2.551 41.108 38.460 0.162 0.000 1.266 273 Y HN 0.775 nan 8.280 nan 0.000 0.448 274 T N 3.973 118.374 114.554 -0.255 0.000 2.894 274 T HA 0.395 4.745 4.350 -0.000 0.000 0.309 274 T C -0.769 173.790 174.700 -0.236 0.000 1.208 274 T CA -0.448 61.597 62.100 -0.091 0.000 1.016 274 T CB 1.596 70.528 68.868 0.107 0.000 1.192 274 T HN 0.849 nan 8.240 nan 0.000 0.491 275 E N 1.452 121.626 120.200 -0.043 0.000 2.758 275 E HA 0.195 4.544 4.350 -0.000 0.000 0.215 275 E C -0.883 175.736 176.600 0.031 0.000 0.985 275 E CA -0.388 56.014 56.400 0.004 0.000 1.102 275 E CB 0.629 30.389 29.700 0.100 0.000 1.042 275 E HN 0.515 nan 8.360 nan 0.000 0.480 276 D N 0.957 121.370 120.400 0.022 0.000 2.340 276 D HA 0.087 4.727 4.640 -0.000 0.000 0.251 276 D C -0.086 176.215 176.300 0.002 0.000 1.080 276 D CA -0.172 53.832 54.000 0.006 0.000 0.971 276 D CB 0.812 41.600 40.800 -0.021 0.000 1.137 276 D HN -0.083 nan 8.370 nan 0.000 0.475 277 D N 1.207 121.599 120.400 -0.014 0.000 2.688 277 D HA 0.075 4.715 4.640 -0.000 0.000 0.228 277 D C 0.271 176.539 176.300 -0.053 0.000 1.116 277 D CA -0.038 53.955 54.000 -0.011 0.000 1.023 277 D CB 0.084 40.877 40.800 -0.013 0.000 1.100 277 D HN 0.109 nan 8.370 nan 0.000 0.487 278 V N -0.802 119.072 119.914 -0.065 0.000 3.003 278 V HA 0.546 4.666 4.120 -0.000 0.000 0.305 278 V C 0.583 176.530 176.094 -0.244 0.000 1.078 278 V CA -0.642 61.529 62.300 -0.216 0.000 1.083 278 V CB 1.409 33.053 31.823 -0.298 0.000 1.039 278 V HN 0.129 nan 8.190 nan 0.000 0.481 279 V N -0.711 118.951 119.914 -0.421 0.000 3.160 279 V HA 0.627 4.747 4.120 -0.000 0.000 0.310 279 V C 1.273 177.010 176.094 -0.596 0.000 1.181 279 V CA 0.188 62.255 62.300 -0.388 0.000 1.047 279 V CB 0.801 32.519 31.823 -0.175 0.000 1.068 279 V HN 1.070 nan 8.190 nan 0.000 0.441 280 S N 0.158 115.620 115.700 -0.398 0.000 2.406 280 S HA -0.285 4.185 4.470 -0.000 0.000 0.242 280 S C 1.647 176.148 174.600 -0.166 0.000 1.079 280 S CA 2.953 61.045 58.200 -0.180 0.000 1.133 280 S CB -0.695 62.535 63.200 0.049 0.000 1.005 280 S HN 0.965 nan 8.310 nan 0.000 0.443 281 C N 1.537 120.725 119.300 -0.187 0.000 2.432 281 C HA 0.005 4.465 4.460 -0.000 0.000 0.280 281 C C 1.976 176.800 174.990 -0.276 0.000 1.353 281 C CA 0.464 59.372 59.018 -0.184 0.000 1.766 281 C CB -1.353 26.292 27.740 -0.157 0.000 1.924 281 C HN 0.606 nan 8.230 nan 0.000 0.509 282 D N 0.186 120.307 120.400 -0.465 0.000 2.392 282 D HA -0.046 4.594 4.640 -0.000 0.000 0.228 282 D C 0.817 176.587 176.300 -0.883 0.000 1.003 282 D CA 0.969 54.564 54.000 -0.674 0.000 0.917 282 D CB -0.176 40.114 40.800 -0.850 0.000 0.890 282 D HN 0.483 nan 8.370 nan 0.000 0.532 283 F N -0.186 119.639 119.950 -0.208 0.000 2.688 283 F HA 0.136 4.663 4.527 -0.001 0.000 0.310 283 F C 0.801 176.563 175.800 -0.063 0.000 1.098 283 F CA -0.366 57.563 58.000 -0.120 0.000 1.228 283 F CB 0.124 39.060 39.000 -0.108 0.000 1.042 283 F HN -0.375 nan 8.300 nan 0.000 0.557 284 T N 0.472 115.026 114.554 -0.001 0.000 2.799 284 T HA 0.399 4.749 4.350 -0.000 0.000 0.296 284 T C 1.207 175.860 174.700 -0.079 0.000 0.947 284 T CA 1.014 63.101 62.100 -0.023 0.000 1.141 284 T CB 0.584 69.386 68.868 -0.110 0.000 0.891 284 T HN 0.605 nan 8.240 nan 0.000 0.533 285 G N 3.325 112.036 108.800 -0.148 0.000 2.195 285 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.246 285 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.246 285 G C 0.046 174.967 174.900 0.035 0.000 0.984 285 G CA -0.090 44.711 45.100 -0.499 0.000 0.633 285 G HN 0.753 nan 8.290 nan 0.000 0.525 286 D N 1.407 121.914 120.400 0.179 0.000 2.417 286 D HA 0.149 4.789 4.640 -0.000 0.000 0.250 286 D C 1.215 177.726 176.300 0.352 0.000 1.166 286 D CA 0.378 54.541 54.000 0.272 0.000 0.881 286 D CB 0.329 41.345 40.800 0.360 0.000 1.164 286 D HN 0.423 nan 8.370 nan 0.000 0.467 287 N N 3.046 121.922 118.700 0.292 0.000 2.276 287 N HA 0.013 4.753 4.740 -0.000 0.000 0.212 287 N C -0.130 175.466 175.510 0.143 0.000 1.127 287 N CA -0.314 52.867 53.050 0.218 0.000 0.834 287 N CB 0.283 38.854 38.487 0.141 0.000 1.014 287 N HN 0.164 nan 8.380 nan 0.000 0.491 288 R N -0.309 120.290 120.500 0.165 0.000 2.500 288 R HA 0.377 4.717 4.340 -0.000 0.000 0.277 288 R C 1.101 177.482 176.300 0.135 0.000 1.026 288 R CA -0.443 55.734 56.100 0.129 0.000 1.058 288 R CB 0.881 31.263 30.300 0.136 0.000 1.078 288 R HN -0.053 nan 8.270 nan 0.000 0.509 289 S N 0.022 115.782 115.700 0.101 0.000 2.383 289 S HA -0.087 4.383 4.470 -0.000 0.000 0.227 289 S C 0.455 175.110 174.600 0.092 0.000 1.026 289 S CA 1.374 59.631 58.200 0.096 0.000 0.981 289 S CB -0.010 63.222 63.200 0.053 0.000 0.818 289 S HN 0.742 nan 8.310 nan 0.000 0.472 290 S N -0.071 115.680 115.700 0.085 0.000 2.562 290 S HA 0.606 5.076 4.470 -0.000 0.000 0.274 290 S C -1.474 173.185 174.600 0.098 0.000 1.160 290 S CA -0.993 57.255 58.200 0.080 0.000 0.933 290 S CB 0.763 63.975 63.200 0.020 0.000 1.100 290 S HN 0.019 nan 8.310 nan 0.000 0.468 291 I N 3.651 124.261 120.570 0.066 0.000 2.355 291 I HA 0.427 4.596 4.170 -0.000 0.000 0.288 291 I C -0.349 175.867 176.117 0.164 0.000 0.999 291 I CA -0.469 60.885 61.300 0.091 0.000 1.163 291 I CB 0.954 38.897 38.000 -0.095 0.000 1.316 291 I HN 0.741 nan 8.210 nan 0.000 0.454 292 F N 6.036 126.023 119.950 0.062 0.000 2.506 292 F HA 0.162 4.689 4.527 -0.000 0.000 0.371 292 F C 0.684 176.484 175.800 -0.001 0.000 1.078 292 F CA -0.045 57.975 58.000 0.034 0.000 1.195 292 F CB 0.317 39.362 39.000 0.075 0.000 1.099 292 F HN 0.466 nan 8.300 nan 0.000 0.548 293 D N 5.973 126.130 120.400 -0.405 0.000 2.441 293 D HA 0.252 4.892 4.640 -0.000 0.000 0.221 293 D C 0.832 176.803 176.300 -0.548 0.000 1.156 293 D CA 0.243 54.111 54.000 -0.219 0.000 0.896 293 D CB 1.331 42.187 40.800 0.093 0.000 1.028 293 D HN 0.729 nan 8.370 nan 0.000 0.509 294 A N 5.352 127.926 122.820 -0.409 0.000 1.865 294 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 294 A C 1.976 179.590 177.584 0.050 0.000 1.191 294 A CA 1.199 53.153 52.037 -0.137 0.000 0.623 294 A CB -0.185 18.817 19.000 0.003 0.000 0.826 294 A HN 0.548 nan 8.150 nan 0.000 0.444 295 K N -0.250 120.160 120.400 0.017 0.000 2.283 295 K HA 0.015 4.335 4.320 -0.000 0.000 0.202 295 K C 2.155 178.738 176.600 -0.028 0.000 1.048 295 K CA 0.998 57.303 56.287 0.029 0.000 0.948 295 K CB -0.361 32.158 32.500 0.032 0.000 0.742 295 K HN 0.469 nan 8.250 nan 0.000 0.458 296 A N 1.938 124.725 122.820 -0.054 0.000 1.929 296 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 296 A C 1.501 179.002 177.584 -0.139 0.000 1.176 296 A CA 1.132 53.123 52.037 -0.078 0.000 0.628 296 A CB -0.752 18.205 19.000 -0.071 0.000 0.816 296 A HN 0.317 nan 8.150 nan 0.000 0.444 297 G N -0.187 108.516 108.800 -0.162 0.000 2.594 297 G HA2 0.449 4.409 3.960 -0.000 0.000 0.243 297 G HA3 0.449 4.409 3.960 -0.000 0.000 0.243 297 G C -0.014 174.661 174.900 -0.374 0.000 1.229 297 G CA 0.480 45.475 45.100 -0.175 0.000 0.843 297 G HN 0.811 nan 8.290 nan 0.000 0.578 298 I N -1.807 118.563 120.570 -0.334 0.000 2.894 298 I HA 0.602 4.772 4.170 -0.000 0.000 0.302 298 I C -1.297 174.660 176.117 -0.266 0.000 1.188 298 I CA -1.273 59.805 61.300 -0.371 0.000 1.014 298 I CB 1.795 39.670 38.000 -0.208 0.000 1.242 298 I HN 0.577 nan 8.210 nan 0.000 0.430 299 Q N 2.856 122.517 119.800 -0.232 0.000 2.333 299 Q HA 0.436 4.776 4.340 -0.000 0.000 0.267 299 Q C -0.724 175.267 176.000 -0.015 0.000 1.012 299 Q CA -0.671 55.086 55.803 -0.077 0.000 0.824 299 Q CB 2.690 31.426 28.738 -0.004 0.000 1.290 299 Q HN 0.789 nan 8.270 nan 0.000 0.449 300 L N 3.200 124.457 121.223 0.056 0.000 2.130 300 L HA 0.254 4.594 4.340 -0.000 0.000 0.200 300 L C 0.242 177.173 176.870 0.101 0.000 1.075 300 L CA 1.424 56.328 54.840 0.107 0.000 0.768 300 L CB 0.310 42.517 42.059 0.245 0.000 0.933 300 L HN 0.729 nan 8.230 nan 0.000 0.451 301 S N -2.697 113.085 115.700 0.138 0.000 2.697 301 S HA 0.367 4.836 4.470 -0.000 0.000 0.289 301 S C 0.507 175.158 174.600 0.085 0.000 1.149 301 S CA -0.816 57.442 58.200 0.098 0.000 0.850 301 S CB 1.105 64.360 63.200 0.093 0.000 1.151 301 S HN 0.031 nan 8.310 nan 0.000 0.491 302 K N 0.848 121.283 120.400 0.057 0.000 2.360 302 K HA -0.034 4.285 4.320 -0.000 0.000 0.201 302 K C 1.328 177.950 176.600 0.036 0.000 1.046 302 K CA 1.778 58.087 56.287 0.036 0.000 0.940 302 K CB -0.807 31.710 32.500 0.030 0.000 0.748 302 K HN 0.904 nan 8.250 nan 0.000 0.465 303 T N -3.694 110.910 114.554 0.083 0.000 3.058 303 T HA 0.206 4.555 4.350 -0.000 0.000 0.278 303 T C -0.179 174.649 174.700 0.212 0.000 0.974 303 T CA -0.561 61.603 62.100 0.108 0.000 0.893 303 T CB -0.107 68.822 68.868 0.102 0.000 1.138 303 T HN -0.058 nan 8.240 nan 0.000 0.529 304 F N 2.187 122.140 119.950 0.005 0.000 2.434 304 F HA 0.751 5.278 4.527 -0.001 0.000 0.355 304 F C -0.891 174.918 175.800 0.014 0.000 1.115 304 F CA -1.689 56.318 58.000 0.011 0.000 1.010 304 F CB 1.575 40.580 39.000 0.008 0.000 1.234 304 F HN 0.020 nan 8.300 nan 0.000 0.439 305 V N 5.925 125.709 119.914 -0.217 0.000 3.040 305 V HA 0.597 4.716 4.120 -0.000 0.000 0.312 305 V C -1.608 174.348 176.094 -0.230 0.000 1.115 305 V CA -0.782 61.427 62.300 -0.152 0.000 0.998 305 V CB 2.379 34.210 31.823 0.014 0.000 1.042 305 V HN 0.678 nan 8.190 nan 0.000 0.433 306 K N 3.789 124.105 120.400 -0.139 0.000 2.502 306 K HA 0.708 5.028 4.320 -0.000 0.000 0.254 306 K C -1.262 175.322 176.600 -0.026 0.000 0.947 306 K CA -0.530 55.682 56.287 -0.125 0.000 0.834 306 K CB 1.832 34.238 32.500 -0.157 0.000 1.112 306 K HN 0.770 nan 8.250 nan 0.000 0.427 307 V N 0.835 120.757 119.914 0.014 0.000 2.667 307 V HA 0.694 4.813 4.120 -0.000 0.000 0.308 307 V C -0.697 175.349 176.094 -0.081 0.000 1.048 307 V CA -0.759 61.574 62.300 0.056 0.000 0.928 307 V CB 1.747 33.733 31.823 0.271 0.000 1.004 307 V HN 0.401 nan 8.190 nan 0.000 0.444 308 V N 2.990 122.768 119.914 -0.227 0.000 2.487 308 V HA 0.691 4.810 4.120 -0.000 0.000 0.298 308 V C -0.013 175.853 176.094 -0.380 0.000 1.028 308 V CA -0.035 62.072 62.300 -0.322 0.000 0.860 308 V CB 1.533 33.133 31.823 -0.372 0.000 0.991 308 V HN 1.115 nan 8.190 nan 0.000 0.427 309 S N 4.118 119.627 115.700 -0.318 0.000 2.557 309 S HA 0.683 5.153 4.470 -0.000 0.000 0.291 309 S C -1.245 173.206 174.600 -0.249 0.000 1.116 309 S CA -0.556 57.523 58.200 -0.200 0.000 0.992 309 S CB 0.781 63.981 63.200 -0.001 0.000 1.028 309 S HN 0.533 nan 8.310 nan 0.000 0.484 310 W N 3.597 124.801 121.300 -0.159 0.000 2.332 310 W HA 0.657 5.316 4.660 -0.002 0.000 0.351 310 W C -0.381 176.103 176.519 -0.059 0.000 1.195 310 W CA -0.353 56.850 57.345 -0.237 0.000 1.334 310 W CB 0.546 29.517 29.460 -0.815 0.000 1.206 310 W HN 0.694 nan 8.180 nan 0.000 0.637 311 Y N -1.088 119.234 120.300 0.037 0.000 2.393 311 Y HA 0.167 4.717 4.550 -0.001 0.000 0.320 311 Y C -1.132 174.827 175.900 0.098 0.000 1.241 311 Y CA -1.476 56.647 58.100 0.038 0.000 1.122 311 Y CB 0.576 39.057 38.460 0.035 0.000 1.322 311 Y HN 0.344 nan 8.280 nan 0.000 0.441 312 D N 4.886 125.397 120.400 0.184 0.000 2.470 312 D HA -0.003 4.636 4.640 -0.000 0.000 0.226 312 D C 0.803 177.213 176.300 0.184 0.000 1.196 312 D CA 0.281 54.370 54.000 0.149 0.000 0.979 312 D CB 0.355 41.320 40.800 0.274 0.000 1.059 312 D HN 0.823 nan 8.370 nan 0.000 0.515 313 N N 3.097 121.786 118.700 -0.017 0.000 2.314 313 N HA -0.252 4.488 4.740 -0.000 0.000 0.191 313 N C 0.752 176.390 175.510 0.214 0.000 1.007 313 N CA 1.279 54.408 53.050 0.132 0.000 0.883 313 N CB 0.050 38.470 38.487 -0.112 0.000 0.969 313 N HN 0.583 nan 8.380 nan 0.000 0.441 314 E N -0.311 120.029 120.200 0.233 0.000 2.083 314 E HA 0.078 4.428 4.350 -0.000 0.000 0.193 314 E C 1.610 178.386 176.600 0.294 0.000 0.950 314 E CA 0.069 56.634 56.400 0.276 0.000 0.849 314 E CB -0.345 29.559 29.700 0.341 0.000 0.827 314 E HN 0.177 nan 8.360 nan 0.000 0.465 315 F N 1.707 121.708 119.950 0.085 0.000 2.102 315 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 315 F C 2.336 178.175 175.800 0.066 0.000 1.105 315 F CA 1.583 59.575 58.000 -0.013 0.000 1.239 315 F CB -0.248 38.711 39.000 -0.068 0.000 0.991 315 F HN 0.087 nan 8.300 nan 0.000 0.474 316 G N -1.549 107.415 108.800 0.274 0.000 2.418 316 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.217 316 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.217 316 G C 1.433 176.416 174.900 0.139 0.000 1.158 316 G CA 0.919 46.132 45.100 0.188 0.000 0.771 316 G HN 0.456 nan 8.290 nan 0.000 0.545 317 Y N 2.794 123.139 120.300 0.074 0.000 2.181 317 Y HA -0.204 4.346 4.550 -0.001 0.000 0.288 317 Y C 3.140 179.030 175.900 -0.018 0.000 1.146 317 Y CA 1.829 59.956 58.100 0.044 0.000 1.164 317 Y CB -0.302 38.209 38.460 0.084 0.000 0.982 317 Y HN 0.313 nan 8.280 nan 0.000 0.515 318 S N -0.750 114.931 115.700 -0.032 0.000 2.399 318 S HA -0.241 4.229 4.470 -0.000 0.000 0.231 318 S C 1.889 176.335 174.600 -0.258 0.000 1.022 318 S CA 1.303 59.395 58.200 -0.180 0.000 0.983 318 S CB -0.518 62.591 63.200 -0.152 0.000 0.803 318 S HN 0.549 nan 8.310 nan 0.000 0.480 319 Q N 0.884 120.530 119.800 -0.257 0.000 2.123 319 Q HA 0.126 4.466 4.340 -0.000 0.000 0.199 319 Q C 2.303 178.196 176.000 -0.178 0.000 0.966 319 Q CA 0.980 56.648 55.803 -0.226 0.000 0.845 319 Q CB -0.025 28.597 28.738 -0.193 0.000 0.907 319 Q HN 0.319 nan 8.270 nan 0.000 0.439 320 R N -0.587 119.803 120.500 -0.184 0.000 2.148 320 R HA -0.031 4.309 4.340 -0.000 0.000 0.227 320 R C 2.084 178.242 176.300 -0.238 0.000 1.103 320 R CA 0.688 56.680 56.100 -0.180 0.000 0.983 320 R CB -0.733 29.474 30.300 -0.155 0.000 0.874 320 R HN 0.206 nan 8.270 nan 0.000 0.451 321 V N 1.489 121.204 119.914 -0.331 0.000 2.343 321 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 321 V C 2.358 178.337 176.094 -0.191 0.000 1.051 321 V CA 1.359 63.484 62.300 -0.292 0.000 1.036 321 V CB -0.361 31.277 31.823 -0.308 0.000 0.654 321 V HN 0.111 nan 8.190 nan 0.000 0.451 322 I N 0.117 120.583 120.570 -0.173 0.000 2.202 322 I HA -0.163 4.007 4.170 -0.000 0.000 0.242 322 I C 2.323 178.360 176.117 -0.135 0.000 1.091 322 I CA 1.514 62.730 61.300 -0.140 0.000 1.368 322 I CB -1.403 36.522 38.000 -0.124 0.000 1.058 322 I HN 0.318 nan 8.210 nan 0.000 0.410 323 D N 0.888 121.212 120.400 -0.127 0.000 2.133 323 D HA -0.212 4.427 4.640 -0.000 0.000 0.195 323 D C 2.157 178.390 176.300 -0.112 0.000 0.997 323 D CA 1.084 55.020 54.000 -0.106 0.000 0.840 323 D CB -0.379 40.363 40.800 -0.096 0.000 0.947 323 D HN 0.196 nan 8.370 nan 0.000 0.452 324 L N 0.651 121.790 121.223 -0.139 0.000 2.017 324 L HA -0.091 4.248 4.340 -0.000 0.000 0.208 324 L C 2.136 178.892 176.870 -0.189 0.000 1.073 324 L CA 1.384 56.125 54.840 -0.165 0.000 0.745 324 L CB -0.483 41.476 42.059 -0.166 0.000 0.894 324 L HN 0.022 nan 8.230 nan 0.000 0.432 325 I N -0.706 119.757 120.570 -0.178 0.000 2.286 325 I HA -0.315 3.855 4.170 -0.000 0.000 0.248 325 I C 2.493 178.452 176.117 -0.262 0.000 1.115 325 I CA 1.291 62.462 61.300 -0.215 0.000 1.392 325 I CB -0.384 37.502 38.000 -0.191 0.000 1.065 325 I HN 0.295 nan 8.210 nan 0.000 0.418 326 K N -0.162 120.124 120.400 -0.189 0.000 2.026 326 K HA -0.271 4.048 4.320 -0.000 0.000 0.208 326 K C 2.219 178.730 176.600 -0.148 0.000 1.048 326 K CA 1.854 58.043 56.287 -0.164 0.000 0.929 326 K CB -0.334 32.104 32.500 -0.104 0.000 0.713 326 K HN 0.313 nan 8.250 nan 0.000 0.439 327 H N 0.635 119.581 119.070 -0.207 0.000 2.353 327 H HA -0.043 4.513 4.556 -0.000 0.000 0.300 327 H C 1.967 177.151 175.328 -0.239 0.000 1.090 327 H CA 1.955 57.884 56.048 -0.198 0.000 1.327 327 H CB 0.015 29.648 29.762 -0.217 0.000 1.383 327 H HN 0.081 nan 8.280 nan 0.000 0.508 328 M N -0.079 119.278 119.600 -0.404 0.000 2.086 328 M HA -0.214 4.266 4.480 -0.000 0.000 0.261 328 M C 2.317 178.497 176.300 -0.200 0.000 1.067 328 M CA 1.955 56.973 55.300 -0.470 0.000 1.116 328 M CB -0.167 32.189 32.600 -0.407 0.000 1.348 328 M HN 0.454 nan 8.290 nan 0.000 0.407 329 Q N -0.160 119.468 119.800 -0.288 0.000 2.167 329 Q HA -0.171 4.168 4.340 -0.000 0.000 0.202 329 Q C 1.991 177.897 176.000 -0.157 0.000 0.970 329 Q CA 1.058 56.706 55.803 -0.257 0.000 0.855 329 Q CB -0.252 28.229 28.738 -0.428 0.000 0.911 329 Q HN 0.476 nan 8.270 nan 0.000 0.438 330 K N 0.696 120.982 120.400 -0.189 0.000 2.147 330 K HA -0.109 4.210 4.320 -0.000 0.000 0.205 330 K C 1.764 178.285 176.600 -0.130 0.000 1.049 330 K CA 0.884 57.083 56.287 -0.148 0.000 0.936 330 K CB 0.244 32.653 32.500 -0.152 0.000 0.722 330 K HN 0.015 nan 8.250 nan 0.000 0.446 331 V N 1.119 120.937 119.914 -0.160 0.000 2.725 331 V HA -0.121 3.999 4.120 -0.000 0.000 0.247 331 V C 1.397 177.497 176.094 0.010 0.000 1.058 331 V CA 1.432 63.690 62.300 -0.072 0.000 1.080 331 V CB -0.101 31.708 31.823 -0.023 0.000 0.713 331 V HN 0.296 nan 8.190 nan 0.000 0.465 332 D N 0.454 120.886 120.400 0.053 0.000 2.087 332 D HA -0.077 4.562 4.640 -0.000 0.000 0.201 332 D C 2.179 178.507 176.300 0.046 0.000 0.980 332 D CA 1.589 55.642 54.000 0.089 0.000 0.849 332 D CB -0.418 40.501 40.800 0.199 0.000 1.001 332 D HN 0.252 nan 8.370 nan 0.000 0.452 333 S N 0.520 116.238 115.700 0.031 0.000 2.641 333 S HA 0.124 4.594 4.470 -0.000 0.000 0.239 333 S C 0.765 175.363 174.600 -0.003 0.000 0.972 333 S CA 0.113 58.322 58.200 0.014 0.000 0.954 333 S CB -0.407 62.789 63.200 -0.007 0.000 0.767 333 S HN 0.334 nan 8.310 nan 0.000 0.539 334 A N 0.000 122.815 122.820 -0.008 0.000 2.254 334 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 334 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 334 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486