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 3k01_1_A DATA FIRST_RESID 14 DATA SEQUENCE AMVELSGTVT FWDTSNEAEK ATYQALAEGF EKEHPKVDVK YVNVPFGEAN DATA SEQUENCE AKFKNAAGGN SGAPDVMRTE VAWVADFASI GYLAPLDGTP ALDDGSDHLP DATA SEQUENCE QAAASTRYEG KTYAVPQVID TLALFYNKEL LTKAGVEVPG SVAELKTAAA DATA SEQUENCE EITEKTGATG LYLRGDDPYW FLPYLYGEGG DLVDEKNKTV TVDDEAGVRA DATA SEQUENCE YRVIKDLVDS KAAITDASDG WNNMQNAFKS GKVAMMVNGP WAIEDVKAGA DATA SEQUENCE RFKDAGNLGV APVPAGSAGQ GSPQGGWNLS VYAGSKNLDA SYAFVKYMSS DATA SEQUENCE AKVQQQTTEK LSLLPTRTSV YEVPSVADNE MVKFFKPAVD KAVERPWIAE DATA SEQUENCE GNALFEPIRL QMANVLSGET SPDEAAANTG DAYRKLLKDY K 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.588 177.584 0.007 0.000 1.274 14 A CA 0.000 52.040 52.037 0.004 0.000 0.836 14 A CB 0.000 19.002 19.000 0.004 0.000 0.831 15 M N 2.148 121.753 119.600 0.009 0.000 2.518 15 M HA 0.566 5.041 4.480 -0.007 0.000 0.300 15 M C 0.203 176.511 176.300 0.015 0.000 1.175 15 M CA -1.118 54.190 55.300 0.013 0.000 0.890 15 M CB 2.160 34.769 32.600 0.016 0.000 1.710 15 M HN 1.023 nan 8.290 nan 0.000 0.453 16 V N -0.578 119.347 119.914 0.018 0.000 3.051 16 V HA 0.406 4.521 4.120 -0.007 0.000 0.306 16 V C -0.232 175.879 176.094 0.028 0.000 1.083 16 V CA -0.302 62.009 62.300 0.020 0.000 1.104 16 V CB 0.665 32.499 31.823 0.019 0.000 1.027 16 V HN 0.900 nan 8.190 nan 0.000 0.483 17 E N 2.421 122.639 120.200 0.029 0.000 2.222 17 E HA 0.535 4.881 4.350 -0.007 0.000 0.267 17 E C -0.722 175.908 176.600 0.049 0.000 0.963 17 E CA -0.993 55.434 56.400 0.046 0.000 0.837 17 E CB 1.942 31.664 29.700 0.037 0.000 1.183 17 E HN 0.681 nan 8.360 nan 0.000 0.403 18 L N 1.976 123.240 121.223 0.068 0.000 2.543 18 L HA 0.003 4.339 4.340 -0.007 0.000 0.285 18 L C 0.478 177.373 176.870 0.043 0.000 1.236 18 L CA 0.566 55.430 54.840 0.040 0.000 0.871 18 L CB -0.081 41.968 42.059 -0.017 0.000 1.121 18 L HN 0.645 nan 8.230 nan 0.000 0.501 19 S N 0.941 116.661 115.700 0.034 0.000 2.776 19 S HA 0.951 5.417 4.470 -0.007 0.000 0.292 19 S C -0.208 174.409 174.600 0.028 0.000 1.187 19 S CA -0.205 58.015 58.200 0.033 0.000 0.834 19 S CB 1.854 65.068 63.200 0.023 0.000 1.199 19 S HN 1.272 nan 8.310 nan 0.000 0.514 20 G N -0.076 108.738 108.800 0.023 0.000 2.548 20 G HA2 0.134 4.090 3.960 -0.007 0.000 0.208 20 G HA3 0.134 4.090 3.960 -0.007 0.000 0.208 20 G C -0.575 174.334 174.900 0.015 0.000 1.308 20 G CA -0.314 44.792 45.100 0.011 0.000 0.924 20 G HN 1.347 nan 8.290 nan 0.000 0.540 21 T N -0.056 114.495 114.554 -0.005 0.000 2.823 21 T HA 0.603 4.949 4.350 -0.007 0.000 0.279 21 T C -0.190 174.478 174.700 -0.054 0.000 0.998 21 T CA -0.252 61.840 62.100 -0.013 0.000 0.994 21 T CB 1.881 70.740 68.868 -0.014 0.000 0.960 21 T HN 1.093 nan 8.240 nan 0.000 0.448 22 V N 3.616 123.475 119.914 -0.092 0.000 2.349 22 V HA 0.328 4.444 4.120 -0.007 0.000 0.284 22 V C 0.212 176.183 176.094 -0.205 0.000 1.014 22 V CA -0.761 61.409 62.300 -0.216 0.000 0.826 22 V CB 1.516 33.083 31.823 -0.427 0.000 1.009 22 V HN 0.977 nan 8.190 nan 0.000 0.431 23 T N 6.359 120.827 114.554 -0.143 0.000 2.749 23 T HA 0.437 4.783 4.350 -0.007 0.000 0.295 23 T C -0.636 174.027 174.700 -0.062 0.000 0.936 23 T CA 0.080 62.135 62.100 -0.074 0.000 1.060 23 T CB 0.293 69.119 68.868 -0.069 0.000 0.904 23 T HN 0.411 nan 8.240 nan 0.000 0.500 24 F N 4.097 123.953 119.950 -0.156 0.000 2.449 24 F HA 0.561 5.084 4.527 -0.007 0.000 0.342 24 F C -1.815 174.035 175.800 0.084 0.000 1.127 24 F CA -2.346 55.593 58.000 -0.102 0.000 0.975 24 F CB 0.762 39.697 39.000 -0.107 0.000 1.146 24 F HN 0.487 nan 8.300 nan 0.000 0.444 25 W N 6.116 127.170 121.300 -0.410 0.000 2.308 25 W HA 0.279 4.935 4.660 -0.008 0.000 0.311 25 W C -0.314 175.652 176.519 -0.922 0.000 1.088 25 W CA -1.038 55.942 57.345 -0.608 0.000 1.309 25 W CB 0.797 30.100 29.460 -0.262 0.000 1.229 25 W HN 0.450 nan 8.180 nan 0.000 0.427 26 D N 1.134 120.928 120.400 -1.010 0.000 2.163 26 D HA 0.308 4.944 4.640 -0.007 0.000 0.248 26 D C 0.928 176.947 176.300 -0.468 0.000 1.035 26 D CA -0.213 53.273 54.000 -0.858 0.000 0.872 26 D CB 1.502 41.819 40.800 -0.805 0.000 1.183 26 D HN 0.270 nan 8.370 nan 0.000 0.445 27 T N -0.910 113.372 114.554 -0.454 0.000 3.085 27 T HA 0.187 4.532 4.350 -0.007 0.000 0.264 27 T C 0.738 175.235 174.700 -0.339 0.000 1.019 27 T CA -0.188 61.708 62.100 -0.340 0.000 0.910 27 T CB -0.476 68.139 68.868 -0.422 0.000 1.059 27 T HN 0.315 nan 8.240 nan 0.000 0.542 28 S N 2.830 118.324 115.700 -0.344 0.000 2.576 28 S HA 0.231 4.697 4.470 -0.007 0.000 0.272 28 S C 0.454 175.046 174.600 -0.012 0.000 1.352 28 S CA -0.661 57.434 58.200 -0.174 0.000 1.021 28 S CB 0.142 63.362 63.200 0.033 0.000 0.887 28 S HN 0.681 nan 8.310 nan 0.000 0.542 29 N N 0.376 119.093 118.700 0.029 0.000 2.327 29 N HA 0.111 4.847 4.740 -0.007 0.000 0.257 29 N C 0.827 176.380 175.510 0.073 0.000 1.281 29 N CA -0.142 52.950 53.050 0.070 0.000 0.942 29 N CB -0.086 38.443 38.487 0.069 0.000 1.199 29 N HN 0.797 nan 8.380 nan 0.000 0.532 30 E N -0.493 119.748 120.200 0.069 0.000 2.097 30 E HA -0.175 4.171 4.350 -0.007 0.000 0.196 30 E C 1.588 178.220 176.600 0.053 0.000 1.000 30 E CA 2.059 58.493 56.400 0.057 0.000 0.804 30 E CB -0.716 29.013 29.700 0.049 0.000 0.740 30 E HN 0.671 nan 8.360 nan 0.000 0.454 31 A N -0.079 122.773 122.820 0.054 0.000 2.067 31 A HA -0.035 4.280 4.320 -0.007 0.000 0.217 31 A C 1.817 179.424 177.584 0.039 0.000 1.156 31 A CA 1.218 53.282 52.037 0.044 0.000 0.683 31 A CB -0.235 18.793 19.000 0.046 0.000 0.808 31 A HN 0.328 nan 8.150 nan 0.000 0.455 32 E N -0.094 120.143 120.200 0.062 0.000 2.364 32 E HA -0.070 4.275 4.350 -0.007 0.000 0.196 32 E C 1.847 178.518 176.600 0.119 0.000 0.990 32 E CA 0.732 57.177 56.400 0.076 0.000 0.886 32 E CB 0.043 29.828 29.700 0.143 0.000 0.866 32 E HN 0.795 nan 8.360 nan 0.000 0.493 33 K N 0.917 121.391 120.400 0.123 0.000 2.155 33 K HA 0.063 4.379 4.320 -0.007 0.000 0.203 33 K C 2.133 178.752 176.600 0.033 0.000 1.052 33 K CA 1.119 57.501 56.287 0.158 0.000 0.948 33 K CB -0.078 32.525 32.500 0.172 0.000 0.728 33 K HN 0.002 nan 8.250 nan 0.000 0.448 34 A N 1.772 124.593 122.820 0.001 0.000 1.902 34 A HA -0.118 4.198 4.320 -0.007 0.000 0.217 34 A C 2.248 179.793 177.584 -0.066 0.000 1.181 34 A CA 2.080 54.087 52.037 -0.050 0.000 0.623 34 A CB -1.143 17.842 19.000 -0.024 0.000 0.818 34 A HN 0.426 nan 8.150 nan 0.000 0.443 35 T N -1.461 113.061 114.554 -0.053 0.000 2.737 35 T HA -0.125 4.220 4.350 -0.007 0.000 0.265 35 T C 1.771 176.429 174.700 -0.071 0.000 1.038 35 T CA 1.677 63.722 62.100 -0.092 0.000 1.144 35 T CB -0.410 68.360 68.868 -0.163 0.000 0.866 35 T HN 0.492 nan 8.240 nan 0.000 0.434 36 Y N 1.482 121.771 120.300 -0.018 0.000 2.242 36 Y HA -0.080 4.466 4.550 -0.007 0.000 0.291 36 Y C 2.736 178.620 175.900 -0.026 0.000 1.137 36 Y CA 0.771 58.907 58.100 0.060 0.000 1.181 36 Y CB -0.502 38.062 38.460 0.173 0.000 0.989 36 Y HN 0.260 nan 8.280 nan 0.000 0.527 37 Q N -0.234 119.392 119.800 -0.290 0.000 2.084 37 Q HA -0.198 4.138 4.340 -0.007 0.000 0.202 37 Q C 2.365 178.291 176.000 -0.123 0.000 0.978 37 Q CA 1.660 57.053 55.803 -0.683 0.000 0.844 37 Q CB -0.246 27.907 28.738 -0.975 0.000 0.898 37 Q HN 0.437 nan 8.270 nan 0.000 0.426 38 A N 0.626 123.414 122.820 -0.053 0.000 1.902 38 A HA -0.144 4.172 4.320 -0.007 0.000 0.217 38 A C 2.046 179.703 177.584 0.121 0.000 1.181 38 A CA 1.179 53.234 52.037 0.031 0.000 0.623 38 A CB -0.681 18.323 19.000 0.006 0.000 0.818 38 A HN 0.455 nan 8.150 nan 0.000 0.443 39 L N -0.799 120.509 121.223 0.142 0.000 2.017 39 L HA -0.204 4.131 4.340 -0.007 0.000 0.208 39 L C 3.130 180.241 176.870 0.402 0.000 1.073 39 L CA 1.128 56.101 54.840 0.221 0.000 0.745 39 L CB -0.584 41.560 42.059 0.142 0.000 0.894 39 L HN 0.440 nan 8.230 nan 0.000 0.432 40 A N -0.048 123.037 122.820 0.442 0.000 1.902 40 A HA -0.229 4.087 4.320 -0.007 0.000 0.217 40 A C 2.139 180.061 177.584 0.564 0.000 1.181 40 A CA 1.763 54.176 52.037 0.625 0.000 0.623 40 A CB -0.472 19.042 19.000 0.857 0.000 0.818 40 A HN 0.464 nan 8.150 nan 0.000 0.443 41 E N -0.721 119.704 120.200 0.374 0.000 2.274 41 E HA -0.053 4.293 4.350 -0.007 0.000 0.194 41 E C 1.955 178.695 176.600 0.233 0.000 0.996 41 E CA 0.436 57.004 56.400 0.280 0.000 0.840 41 E CB -0.305 29.502 29.700 0.179 0.000 0.772 41 E HN 0.630 nan 8.360 nan 0.000 0.491 42 G N 0.851 109.798 108.800 0.245 0.000 2.479 42 G HA2 -0.275 3.680 3.960 -0.007 0.000 0.220 42 G HA3 -0.275 3.680 3.960 -0.007 0.000 0.220 42 G C 1.237 176.149 174.900 0.020 0.000 1.115 42 G CA 0.123 45.330 45.100 0.179 0.000 0.757 42 G HN 0.248 nan 8.290 nan 0.000 0.560 43 F N 1.667 121.467 119.950 -0.250 0.000 2.202 43 F HA -0.079 4.444 4.527 -0.007 0.000 0.301 43 F C 2.452 178.185 175.800 -0.112 0.000 1.082 43 F CA 1.715 59.410 58.000 -0.507 0.000 1.313 43 F CB 0.006 38.908 39.000 -0.163 0.000 1.024 43 F HN 0.316 nan 8.300 nan 0.000 0.495 44 E N -0.214 119.998 120.200 0.021 0.000 2.347 44 E HA -0.174 4.172 4.350 -0.007 0.000 0.196 44 E C 1.978 178.509 176.600 -0.115 0.000 1.008 44 E CA 0.727 57.108 56.400 -0.032 0.000 0.852 44 E CB -0.068 29.671 29.700 0.065 0.000 0.783 44 E HN 0.471 nan 8.360 nan 0.000 0.505 45 K N 1.190 121.517 120.400 -0.121 0.000 2.009 45 K HA -0.173 4.143 4.320 -0.007 0.000 0.210 45 K C 2.061 178.525 176.600 -0.226 0.000 1.049 45 K CA 1.595 57.806 56.287 -0.127 0.000 0.929 45 K CB -0.037 32.416 32.500 -0.078 0.000 0.714 45 K HN 0.193 nan 8.250 nan 0.000 0.440 46 E N 0.147 120.118 120.200 -0.383 0.000 2.478 46 E HA -0.083 4.262 4.350 -0.007 0.000 0.194 46 E C -0.089 175.931 176.600 -0.967 0.000 1.045 46 E CA 0.698 56.736 56.400 -0.602 0.000 0.868 46 E CB 0.233 29.553 29.700 -0.633 0.000 0.885 46 E HN 0.437 nan 8.360 nan 0.000 0.505 47 H N 0.653 119.479 119.070 -0.407 0.000 2.429 47 H HA 0.239 4.791 4.556 -0.007 0.000 0.231 47 H C -2.176 173.022 175.328 -0.215 0.000 1.416 47 H CA -1.700 54.124 56.048 -0.372 0.000 1.443 47 H CB 1.353 30.724 29.762 -0.652 0.000 1.591 47 H HN 0.050 nan 8.280 nan 0.000 0.507 48 P HA -0.060 nan 4.420 nan 0.000 0.225 48 P C 1.189 178.490 177.300 0.002 0.000 1.148 48 P CA 0.971 64.050 63.100 -0.035 0.000 0.779 48 P CB 0.389 32.062 31.700 -0.044 0.000 0.780 49 K N -0.942 119.466 120.400 0.013 0.000 2.404 49 K HA 0.133 4.449 4.320 -0.007 0.000 0.194 49 K C 0.163 176.789 176.600 0.045 0.000 1.023 49 K CA 0.100 56.402 56.287 0.026 0.000 1.094 49 K CB 0.333 32.846 32.500 0.022 0.000 0.841 49 K HN 0.034 nan 8.250 nan 0.000 0.523 50 V N 2.295 122.250 119.914 0.068 0.000 2.465 50 V HA 0.042 4.157 4.120 -0.007 0.000 0.279 50 V C -0.253 175.908 176.094 0.112 0.000 1.045 50 V CA -0.737 61.630 62.300 0.111 0.000 0.938 50 V CB 1.323 33.280 31.823 0.222 0.000 0.986 50 V HN 0.075 nan 8.190 nan 0.000 0.467 51 D N 4.330 124.780 120.400 0.085 0.000 2.428 51 D HA 0.247 4.883 4.640 -0.007 0.000 0.221 51 D C -0.367 175.978 176.300 0.075 0.000 1.123 51 D CA -0.164 53.881 54.000 0.076 0.000 0.869 51 D CB 1.301 42.131 40.800 0.049 0.000 1.032 51 D HN 0.245 nan 8.370 nan 0.000 0.506 52 V N 5.472 125.455 119.914 0.115 0.000 2.427 52 V HA 0.141 4.257 4.120 -0.007 0.000 0.268 52 V C 0.637 176.799 176.094 0.114 0.000 1.046 52 V CA -0.175 62.177 62.300 0.087 0.000 0.970 52 V CB 0.639 32.576 31.823 0.189 0.000 1.001 52 V HN 0.364 nan 8.190 nan 0.000 0.476 53 K N 5.521 125.970 120.400 0.080 0.000 2.354 53 K HA 0.306 4.621 4.320 -0.007 0.000 0.257 53 K C -0.790 175.915 176.600 0.174 0.000 1.062 53 K CA -0.571 55.788 56.287 0.121 0.000 0.971 53 K CB 1.014 33.559 32.500 0.074 0.000 1.305 53 K HN 0.669 nan 8.250 nan 0.000 0.449 54 Y N 2.681 123.058 120.300 0.128 0.000 2.377 54 Y HA 0.192 4.737 4.550 -0.007 0.000 0.330 54 Y C -0.559 175.374 175.900 0.055 0.000 1.108 54 Y CA -0.222 57.963 58.100 0.141 0.000 1.308 54 Y CB 0.711 39.276 38.460 0.173 0.000 1.216 54 Y HN 0.173 nan 8.280 nan 0.000 0.518 55 V N 7.193 126.678 119.914 -0.716 0.000 2.577 55 V HA 0.222 4.337 4.120 -0.007 0.000 0.303 55 V C -0.606 174.924 176.094 -0.940 0.000 1.042 55 V CA -1.343 60.600 62.300 -0.594 0.000 0.872 55 V CB 1.722 33.331 31.823 -0.357 0.000 0.998 55 V HN 0.849 nan 8.190 nan 0.000 0.423 56 N N 3.225 121.570 118.700 -0.591 0.000 2.434 56 N HA 0.499 5.235 4.740 -0.007 0.000 0.272 56 N C -1.315 173.976 175.510 -0.366 0.000 1.040 56 N CA -0.116 52.691 53.050 -0.405 0.000 0.956 56 N CB 1.897 40.354 38.487 -0.050 0.000 1.108 56 N HN 0.448 nan 8.380 nan 0.000 0.481 57 V N 5.090 124.789 119.914 -0.357 0.000 2.444 57 V HA 0.367 4.482 4.120 -0.007 0.000 0.294 57 V C -2.192 173.807 176.094 -0.157 0.000 1.022 57 V CA -1.859 60.248 62.300 -0.323 0.000 0.850 57 V CB 1.628 33.203 31.823 -0.414 0.000 0.992 57 V HN 0.644 nan 8.190 nan 0.000 0.426 58 P HA -0.009 nan 4.420 nan 0.000 0.262 58 P C 0.790 178.060 177.300 -0.049 0.000 1.182 58 P CA 0.091 63.137 63.100 -0.089 0.000 0.761 58 P CB 0.205 31.813 31.700 -0.153 0.000 0.795 59 F N 2.183 122.155 119.950 0.037 0.000 2.161 59 F HA -0.072 4.451 4.527 -0.008 0.000 0.300 59 F C 1.886 177.856 175.800 0.284 0.000 1.089 59 F CA 1.606 59.721 58.000 0.193 0.000 1.282 59 F CB -1.700 37.424 39.000 0.207 0.000 1.010 59 F HN 0.294 nan 8.300 nan 0.000 0.485 60 G N -0.329 107.996 108.800 -0.791 0.000 2.744 60 G HA2 -0.035 3.920 3.960 -0.007 0.000 0.211 60 G HA3 -0.035 3.920 3.960 -0.007 0.000 0.211 60 G C 1.292 176.083 174.900 -0.182 0.000 1.143 60 G CA 0.484 45.288 45.100 -0.493 0.000 0.788 60 G HN 0.553 nan 8.290 nan 0.000 0.534 61 E N -0.451 119.673 120.200 -0.128 0.000 2.490 61 E HA 0.278 4.624 4.350 -0.007 0.000 0.209 61 E C 2.505 179.087 176.600 -0.030 0.000 0.971 61 E CA 0.263 56.609 56.400 -0.091 0.000 0.988 61 E CB 0.476 30.097 29.700 -0.131 0.000 1.029 61 E HN 0.314 nan 8.360 nan 0.000 0.496 62 A N 1.882 124.749 122.820 0.080 0.000 1.929 62 A HA -0.178 4.138 4.320 -0.007 0.000 0.216 62 A C 2.033 179.677 177.584 0.100 0.000 1.176 62 A CA 1.185 53.321 52.037 0.166 0.000 0.628 62 A CB -0.430 18.820 19.000 0.418 0.000 0.816 62 A HN 0.149 nan 8.150 nan 0.000 0.444 63 N N 0.790 119.368 118.700 -0.204 0.000 2.058 63 N HA -0.164 4.572 4.740 -0.007 0.000 0.191 63 N C 1.911 177.411 175.510 -0.016 0.000 1.037 63 N CA 1.876 54.711 53.050 -0.359 0.000 0.848 63 N CB -0.315 37.635 38.487 -0.895 0.000 1.021 63 N HN 0.345 nan 8.380 nan 0.000 0.422 64 A N 1.172 123.965 122.820 -0.045 0.000 1.930 64 A HA -0.123 4.193 4.320 -0.007 0.000 0.217 64 A C 2.246 179.832 177.584 0.002 0.000 1.175 64 A CA 1.378 53.406 52.037 -0.016 0.000 0.627 64 A CB -0.548 18.430 19.000 -0.038 0.000 0.815 64 A HN 0.421 nan 8.150 nan 0.000 0.443 65 K N -1.535 118.880 120.400 0.025 0.000 2.057 65 K HA -0.167 4.149 4.320 -0.007 0.000 0.207 65 K C 1.793 178.509 176.600 0.193 0.000 1.049 65 K CA 1.696 58.017 56.287 0.056 0.000 0.931 65 K CB -0.306 32.169 32.500 -0.041 0.000 0.714 65 K HN 0.430 nan 8.250 nan 0.000 0.440 66 F N 1.830 121.827 119.950 0.078 0.000 2.146 66 F HA -0.095 4.427 4.527 -0.008 0.000 0.298 66 F C 1.835 177.411 175.800 -0.372 0.000 1.096 66 F CA 1.488 59.402 58.000 -0.143 0.000 1.275 66 F CB 0.019 38.812 39.000 -0.345 0.000 1.008 66 F HN -0.099 nan 8.300 nan 0.000 0.480 67 K N 0.069 120.309 120.400 -0.267 0.000 2.097 67 K HA -0.171 4.144 4.320 -0.007 0.000 0.206 67 K C 1.769 178.172 176.600 -0.328 0.000 1.049 67 K CA 1.450 57.577 56.287 -0.267 0.000 0.933 67 K CB -0.321 32.230 32.500 0.086 0.000 0.717 67 K HN 0.263 nan 8.250 nan 0.000 0.442 68 N N 0.915 119.489 118.700 -0.209 0.000 2.142 68 N HA -0.122 4.614 4.740 -0.007 0.000 0.186 68 N C 1.704 177.057 175.510 -0.262 0.000 1.023 68 N CA 1.345 54.291 53.050 -0.174 0.000 0.852 68 N CB -0.324 38.106 38.487 -0.095 0.000 0.998 68 N HN 0.176 nan 8.380 nan 0.000 0.424 69 A N 0.961 123.581 122.820 -0.333 0.000 1.873 69 A HA 0.084 4.400 4.320 -0.007 0.000 0.215 69 A C 2.357 179.575 177.584 -0.611 0.000 1.186 69 A CA 1.870 53.674 52.037 -0.389 0.000 0.616 69 A CB -0.899 17.888 19.000 -0.356 0.000 0.823 69 A HN 0.299 nan 8.150 nan 0.000 0.442 70 A N -0.476 121.731 122.820 -1.022 0.000 1.902 70 A HA 0.112 4.428 4.320 -0.007 0.000 0.217 70 A C 2.383 179.538 177.584 -0.715 0.000 1.181 70 A CA 1.903 53.242 52.037 -1.164 0.000 0.623 70 A CB -1.378 16.367 19.000 -2.091 0.000 0.818 70 A HN 0.782 nan 8.150 nan 0.000 0.443 71 G N -0.988 107.461 108.800 -0.585 0.000 2.471 71 G HA2 0.128 4.084 3.960 -0.007 0.000 0.219 71 G HA3 0.128 4.084 3.960 -0.007 0.000 0.219 71 G C 1.203 176.037 174.900 -0.111 0.000 1.125 71 G CA 1.068 46.078 45.100 -0.150 0.000 0.775 71 G HN 0.773 nan 8.290 nan 0.000 0.548 72 G N -0.327 108.372 108.800 -0.170 0.000 3.189 72 G HA2 0.134 4.089 3.960 -0.007 0.000 0.225 72 G HA3 0.134 4.089 3.960 -0.007 0.000 0.225 72 G C 0.702 175.540 174.900 -0.104 0.000 1.159 72 G CA 0.307 45.339 45.100 -0.113 0.000 0.763 72 G HN 0.352 nan 8.290 nan 0.000 0.549 73 N N -0.340 118.286 118.700 -0.123 0.000 2.721 73 N HA -0.213 4.522 4.740 -0.007 0.000 0.249 73 N C -0.450 175.013 175.510 -0.078 0.000 1.072 73 N CA 1.089 54.098 53.050 -0.069 0.000 0.710 73 N CB -1.326 37.145 38.487 -0.025 0.000 0.993 73 N HN 0.326 nan 8.380 nan 0.000 0.547 74 S N -1.845 113.771 115.700 -0.140 0.000 2.563 74 S HA 0.546 5.012 4.470 -0.007 0.000 0.279 74 S C 0.651 175.156 174.600 -0.159 0.000 1.155 74 S CA 0.627 58.757 58.200 -0.116 0.000 0.928 74 S CB 0.903 64.056 63.200 -0.078 0.000 1.107 74 S HN 1.230 nan 8.310 nan 0.000 0.462 75 G N 2.112 110.829 108.800 -0.138 0.000 2.162 75 G HA2 -0.082 3.874 3.960 -0.007 0.000 0.260 75 G HA3 -0.082 3.874 3.960 -0.007 0.000 0.260 75 G C 0.429 175.181 174.900 -0.247 0.000 0.976 75 G CA 0.247 45.281 45.100 -0.111 0.000 0.655 75 G HN 1.542 nan 8.290 nan 0.000 0.533 76 A N 0.994 123.513 122.820 -0.502 0.000 2.407 76 A HA 0.701 5.017 4.320 -0.007 0.000 0.248 76 A C -0.820 176.260 177.584 -0.840 0.000 1.082 76 A CA -0.455 51.018 52.037 -0.940 0.000 0.785 76 A CB 0.474 18.506 19.000 -1.612 0.000 1.020 76 A HN 0.308 nan 8.150 nan 0.000 0.489 77 P HA 0.148 nan 4.420 nan 0.000 0.274 77 P C -0.312 176.781 177.300 -0.345 0.000 1.246 77 P CA -0.296 62.296 63.100 -0.848 0.000 0.795 77 P CB 0.785 31.679 31.700 -1.344 0.000 1.006 78 D N -0.477 119.815 120.400 -0.180 0.000 2.123 78 D HA 0.002 4.638 4.640 -0.007 0.000 0.200 78 D C 0.374 176.680 176.300 0.010 0.000 0.976 78 D CA 1.391 55.370 54.000 -0.035 0.000 0.831 78 D CB 0.216 40.960 40.800 -0.093 0.000 0.974 78 D HN 0.100 nan 8.370 nan 0.000 0.469 79 V N 1.445 121.350 119.914 -0.015 0.000 2.588 79 V HA 0.327 4.443 4.120 -0.007 0.000 0.304 79 V C -0.570 175.637 176.094 0.187 0.000 1.042 79 V CA -0.760 61.607 62.300 0.112 0.000 0.877 79 V CB 2.148 34.052 31.823 0.136 0.000 0.996 79 V HN -0.031 nan 8.190 nan 0.000 0.425 80 M N 4.963 124.644 119.600 0.134 0.000 2.253 80 M HA 0.517 4.993 4.480 -0.007 0.000 0.314 80 M C -0.500 175.958 176.300 0.262 0.000 1.019 80 M CA -0.427 54.916 55.300 0.071 0.000 0.932 80 M CB 1.509 33.850 32.600 -0.432 0.000 1.606 80 M HN 0.617 nan 8.290 nan 0.000 0.430 81 R N 2.790 123.494 120.500 0.341 0.000 2.401 81 R HA 0.379 4.715 4.340 -0.007 0.000 0.299 81 R C -1.092 175.509 176.300 0.501 0.000 1.064 81 R CA 0.466 56.773 56.100 0.344 0.000 1.000 81 R CB 0.275 30.630 30.300 0.091 0.000 0.973 81 R HN 0.795 nan 8.270 nan 0.000 0.438 82 T N 4.511 119.362 114.554 0.494 0.000 2.809 82 T HA 0.180 4.526 4.350 -0.007 0.000 0.284 82 T C -0.619 174.062 174.700 -0.030 0.000 0.992 82 T CA -0.742 61.609 62.100 0.418 0.000 0.957 82 T CB 1.501 70.567 68.868 0.330 0.000 0.942 82 T HN 0.537 nan 8.240 nan 0.000 0.439 83 E N 1.352 121.000 120.200 -0.921 0.000 2.422 83 E HA 0.035 4.380 4.350 -0.007 0.000 0.260 83 E C 1.707 177.868 176.600 -0.732 0.000 1.108 83 E CA -0.257 55.188 56.400 -1.592 0.000 0.943 83 E CB 0.818 29.041 29.700 -2.462 0.000 0.961 83 E HN 0.515 nan 8.360 nan 0.000 0.443 84 V N 0.242 119.835 119.914 -0.534 0.000 2.324 84 V HA -0.292 3.823 4.120 -0.007 0.000 0.250 84 V C 1.833 177.949 176.094 0.036 0.000 1.060 84 V CA 2.162 64.362 62.300 -0.166 0.000 1.042 84 V CB -0.990 30.846 31.823 0.022 0.000 0.650 84 V HN 0.735 nan 8.190 nan 0.000 0.450 85 A N -1.275 121.551 122.820 0.010 0.000 2.066 85 A HA -0.035 4.280 4.320 -0.007 0.000 0.218 85 A C 1.774 179.443 177.584 0.142 0.000 1.157 85 A CA 1.259 53.397 52.037 0.168 0.000 0.670 85 A CB -0.786 18.313 19.000 0.166 0.000 0.804 85 A HN 0.736 nan 8.150 nan 0.000 0.453 86 W N -0.227 120.908 121.300 -0.274 0.000 2.519 86 W HA 0.043 4.698 4.660 -0.008 0.000 0.266 86 W C 1.987 178.173 176.519 -0.555 0.000 1.253 86 W CA 0.234 57.222 57.345 -0.594 0.000 1.274 86 W CB -1.243 27.736 29.460 -0.802 0.000 1.114 86 W HN 0.145 nan 8.180 nan 0.000 0.596 87 V N 1.146 121.032 119.914 -0.046 0.000 2.255 87 V HA -0.310 3.806 4.120 -0.007 0.000 0.247 87 V C 2.502 178.533 176.094 -0.104 0.000 1.051 87 V CA 2.609 64.903 62.300 -0.010 0.000 1.018 87 V CB -1.581 30.246 31.823 0.006 0.000 0.641 87 V HN 0.135 nan 8.190 nan 0.000 0.445 88 A N -0.317 122.443 122.820 -0.099 0.000 1.969 88 A HA -0.248 4.068 4.320 -0.007 0.000 0.218 88 A C 2.049 179.381 177.584 -0.419 0.000 1.169 88 A CA 1.843 53.668 52.037 -0.354 0.000 0.635 88 A CB -0.635 18.358 19.000 -0.011 0.000 0.810 88 A HN 0.592 nan 8.150 nan 0.000 0.445 89 D N -0.548 119.720 120.400 -0.219 0.000 2.087 89 D HA -0.172 4.464 4.640 -0.007 0.000 0.192 89 D C 1.583 177.835 176.300 -0.081 0.000 0.993 89 D CA 1.513 55.403 54.000 -0.183 0.000 0.828 89 D CB -0.335 40.319 40.800 -0.243 0.000 0.968 89 D HN 0.310 nan 8.370 nan 0.000 0.448 90 F N 0.895 120.821 119.950 -0.040 0.000 2.186 90 F HA 0.160 4.683 4.527 -0.007 0.000 0.299 90 F C 2.548 178.272 175.800 -0.128 0.000 1.090 90 F CA 0.719 58.753 58.000 0.056 0.000 1.307 90 F CB -1.318 37.832 39.000 0.249 0.000 1.019 90 F HN 0.025 nan 8.300 nan 0.000 0.489 91 A N 0.024 122.749 122.820 -0.159 0.000 1.930 91 A HA -0.152 4.163 4.320 -0.007 0.000 0.217 91 A C 2.361 179.666 177.584 -0.464 0.000 1.175 91 A CA 1.790 53.530 52.037 -0.496 0.000 0.627 91 A CB -1.133 17.270 19.000 -0.995 0.000 0.815 91 A HN 0.388 nan 8.150 nan 0.000 0.443 92 S N 0.418 115.773 115.700 -0.575 0.000 2.469 92 S HA -0.080 4.386 4.470 -0.007 0.000 0.238 92 S C 1.358 175.858 174.600 -0.167 0.000 0.998 92 S CA 1.162 59.171 58.200 -0.317 0.000 0.957 92 S CB -0.731 62.303 63.200 -0.277 0.000 0.764 92 S HN 0.912 nan 8.310 nan 0.000 0.514 93 I N -3.382 117.037 120.570 -0.252 0.000 3.927 93 I HA 0.643 4.808 4.170 -0.007 0.000 0.332 93 I C 1.134 176.935 176.117 -0.527 0.000 1.485 93 I CA -0.104 60.969 61.300 -0.378 0.000 1.131 93 I CB -0.194 37.522 38.000 -0.474 0.000 1.092 93 I HN 0.286 nan 8.210 nan 0.000 0.410 94 G N 1.289 109.930 108.800 -0.266 0.000 2.143 94 G HA2 -0.313 3.642 3.960 -0.007 0.000 0.249 94 G HA3 -0.313 3.642 3.960 -0.007 0.000 0.249 94 G C 0.130 175.077 174.900 0.078 0.000 0.981 94 G CA 0.384 45.426 45.100 -0.096 0.000 0.665 94 G HN 0.460 nan 8.290 nan 0.000 0.528 95 Y N -0.157 120.198 120.300 0.092 0.000 2.457 95 Y HA 0.490 5.036 4.550 -0.007 0.000 0.263 95 Y C 1.581 177.659 175.900 0.297 0.000 1.164 95 Y CA -0.562 57.646 58.100 0.180 0.000 1.274 95 Y CB 0.247 38.797 38.460 0.149 0.000 1.097 95 Y HN 0.279 nan 8.280 nan 0.000 0.523 96 L N -0.039 121.393 121.223 0.349 0.000 2.329 96 L HA 0.703 5.038 4.340 -0.007 0.000 0.279 96 L C 0.249 177.347 176.870 0.381 0.000 1.014 96 L CA -1.291 53.767 54.840 0.363 0.000 0.814 96 L CB 1.516 43.779 42.059 0.339 0.000 1.257 96 L HN -0.108 nan 8.230 nan 0.000 0.424 97 A N 4.812 127.825 122.820 0.322 0.000 2.440 97 A HA 0.520 4.836 4.320 -0.007 0.000 0.251 97 A C -2.263 175.497 177.584 0.295 0.000 1.089 97 A CA -1.083 51.118 52.037 0.272 0.000 0.779 97 A CB -0.338 18.791 19.000 0.214 0.000 1.022 97 A HN 0.414 nan 8.150 nan 0.000 0.492 98 P HA 0.209 nan 4.420 nan 0.000 0.275 98 P C 0.014 177.234 177.300 -0.133 0.000 1.227 98 P CA -0.054 62.921 63.100 -0.208 0.000 0.781 98 P CB 0.932 32.513 31.700 -0.198 0.000 0.906 99 L N 0.325 121.417 121.223 -0.219 0.000 2.731 99 L HA 0.186 4.522 4.340 -0.007 0.000 0.240 99 L C 0.648 177.382 176.870 -0.228 0.000 1.120 99 L CA -0.040 54.676 54.840 -0.206 0.000 0.913 99 L CB -0.146 41.834 42.059 -0.132 0.000 1.213 99 L HN 0.250 nan 8.230 nan 0.000 0.515 100 D N 1.682 121.959 120.400 -0.205 0.000 2.455 100 D HA 0.116 4.752 4.640 -0.007 0.000 0.241 100 D C 1.099 177.311 176.300 -0.147 0.000 1.138 100 D CA 1.195 55.101 54.000 -0.157 0.000 0.877 100 D CB 1.155 41.874 40.800 -0.136 0.000 1.187 100 D HN 0.275 nan 8.370 nan 0.000 0.451 101 G N 1.920 110.646 108.800 -0.124 0.000 2.198 101 G HA2 -0.242 3.713 3.960 -0.007 0.000 0.260 101 G HA3 -0.242 3.713 3.960 -0.007 0.000 0.260 101 G C 0.423 175.231 174.900 -0.153 0.000 1.025 101 G CA 0.827 45.862 45.100 -0.108 0.000 0.769 101 G HN 0.803 nan 8.290 nan 0.000 0.507 102 T N -3.945 110.466 114.554 -0.239 0.000 2.916 102 T HA 0.727 5.073 4.350 -0.007 0.000 0.292 102 T C -1.629 172.901 174.700 -0.284 0.000 1.055 102 T CA -1.331 60.535 62.100 -0.390 0.000 1.009 102 T CB 2.825 71.128 68.868 -0.942 0.000 1.118 102 T HN -0.150 nan 8.240 nan 0.000 0.497 103 P HA 0.166 nan 4.420 nan 0.000 0.234 103 P C 1.355 178.632 177.300 -0.039 0.000 1.167 103 P CA 0.484 63.549 63.100 -0.058 0.000 0.763 103 P CB -0.262 31.469 31.700 0.051 0.000 0.835 104 A N -0.318 122.422 122.820 -0.133 0.000 2.019 104 A HA -0.102 4.213 4.320 -0.007 0.000 0.219 104 A C 1.817 179.393 177.584 -0.013 0.000 1.164 104 A CA 1.149 53.174 52.037 -0.019 0.000 0.644 104 A CB -1.185 17.799 19.000 -0.027 0.000 0.805 104 A HN 0.200 nan 8.150 nan 0.000 0.449 105 L N -0.447 120.746 121.223 -0.050 0.000 2.628 105 L HA 0.042 4.378 4.340 -0.007 0.000 0.229 105 L C 0.807 177.681 176.870 0.006 0.000 1.137 105 L CA -0.109 54.716 54.840 -0.025 0.000 0.909 105 L CB -0.288 41.737 42.059 -0.057 0.000 1.137 105 L HN 0.205 nan 8.230 nan 0.000 0.470 106 D N 0.631 121.039 120.400 0.013 0.000 2.228 106 D HA -0.139 4.497 4.640 -0.007 0.000 0.203 106 D C 0.328 176.648 176.300 0.034 0.000 0.988 106 D CA 1.301 55.315 54.000 0.024 0.000 0.864 106 D CB 0.025 40.847 40.800 0.036 0.000 0.928 106 D HN 0.284 nan 8.370 nan 0.000 0.469 107 D N -0.796 119.636 120.400 0.053 0.000 2.359 107 D HA 0.336 4.971 4.640 -0.007 0.000 0.230 107 D C 1.141 177.486 176.300 0.075 0.000 1.118 107 D CA -0.116 53.910 54.000 0.044 0.000 0.844 107 D CB 1.577 42.398 40.800 0.035 0.000 1.059 107 D HN 0.051 nan 8.370 nan 0.000 0.493 108 G N 0.531 109.356 108.800 0.041 0.000 2.850 108 G HA2 -0.109 3.847 3.960 -0.007 0.000 0.207 108 G HA3 -0.109 3.847 3.960 -0.007 0.000 0.207 108 G C 1.155 176.109 174.900 0.090 0.000 1.174 108 G CA -0.061 45.084 45.100 0.075 0.000 0.844 108 G HN 0.430 nan 8.290 nan 0.000 0.635 109 S N 0.224 115.942 115.700 0.029 0.000 2.575 109 S HA 0.054 4.519 4.470 -0.007 0.000 0.215 109 S C 1.598 176.197 174.600 -0.003 0.000 0.966 109 S CA 0.612 58.827 58.200 0.025 0.000 0.911 109 S CB -0.109 63.097 63.200 0.011 0.000 0.780 109 S HN 0.278 nan 8.310 nan 0.000 0.514 110 D N 1.065 121.423 120.400 -0.071 0.000 2.219 110 D HA -0.071 4.565 4.640 -0.007 0.000 0.205 110 D C 0.447 176.655 176.300 -0.153 0.000 0.970 110 D CA 0.762 54.677 54.000 -0.140 0.000 0.851 110 D CB -0.077 40.579 40.800 -0.241 0.000 0.943 110 D HN 0.471 nan 8.370 nan 0.000 0.488 111 H N 0.182 119.265 119.070 0.023 0.000 2.629 111 H HA 0.127 4.679 4.556 -0.007 0.000 0.357 111 H C 0.542 175.890 175.328 0.034 0.000 1.121 111 H CA -0.533 55.534 56.048 0.032 0.000 1.406 111 H CB 0.623 30.394 29.762 0.015 0.000 1.456 111 H HN 0.043 nan 8.280 nan 0.000 0.579 112 L N 4.678 126.006 121.223 0.175 0.000 2.573 112 L HA -0.104 4.232 4.340 -0.007 0.000 0.290 112 L C -0.777 176.149 176.870 0.093 0.000 1.247 112 L CA -1.001 53.904 54.840 0.108 0.000 0.876 112 L CB 0.210 42.333 42.059 0.106 0.000 1.123 112 L HN 0.504 nan 8.230 nan 0.000 0.505 113 P HA -0.179 nan 4.420 nan 0.000 0.217 113 P C 0.963 178.299 177.300 0.060 0.000 1.150 113 P CA 1.244 64.376 63.100 0.053 0.000 0.832 113 P CB 0.264 31.988 31.700 0.040 0.000 0.787 114 Q N 0.303 120.149 119.800 0.076 0.000 2.079 114 Q HA -0.051 4.285 4.340 -0.007 0.000 0.200 114 Q C 2.493 178.539 176.000 0.077 0.000 0.974 114 Q CA 2.016 57.892 55.803 0.121 0.000 0.840 114 Q CB -1.265 27.551 28.738 0.130 0.000 0.898 114 Q HN 0.222 nan 8.270 nan 0.000 0.430 115 A N 0.786 123.634 122.820 0.046 0.000 1.898 115 A HA -0.072 4.244 4.320 -0.007 0.000 0.216 115 A C 2.293 179.805 177.584 -0.120 0.000 1.181 115 A CA 1.602 53.628 52.037 -0.018 0.000 0.620 115 A CB -1.047 17.978 19.000 0.043 0.000 0.819 115 A HN 0.378 nan 8.150 nan 0.000 0.442 116 A N -0.027 122.751 122.820 -0.069 0.000 1.908 116 A HA 0.111 4.427 4.320 -0.007 0.000 0.218 116 A C 2.500 179.976 177.584 -0.179 0.000 1.181 116 A CA 2.218 54.186 52.037 -0.115 0.000 0.627 116 A CB -1.047 17.942 19.000 -0.017 0.000 0.818 116 A HN 1.108 nan 8.150 nan 0.000 0.445 117 A N 0.297 123.025 122.820 -0.153 0.000 1.972 117 A HA -0.086 4.230 4.320 -0.007 0.000 0.219 117 A C 2.422 179.531 177.584 -0.792 0.000 1.169 117 A CA 2.198 54.092 52.037 -0.239 0.000 0.635 117 A CB -0.964 18.064 19.000 0.047 0.000 0.810 117 A HN 1.106 nan 8.150 nan 0.000 0.446 118 S N -0.171 114.951 115.700 -0.963 0.000 2.507 118 S HA -0.123 4.342 4.470 -0.007 0.000 0.235 118 S C 1.636 175.738 174.600 -0.830 0.000 0.988 118 S CA 1.701 58.912 58.200 -1.648 0.000 0.944 118 S CB -1.136 61.481 63.200 -0.972 0.000 0.762 118 S HN 0.803 nan 8.310 nan 0.000 0.526 119 T N -0.743 113.527 114.554 -0.474 0.000 3.129 119 T HA 0.253 4.599 4.350 -0.007 0.000 0.251 119 T C 0.703 175.345 174.700 -0.097 0.000 1.117 119 T CA -0.463 61.503 62.100 -0.222 0.000 1.034 119 T CB -0.158 68.609 68.868 -0.169 0.000 0.968 119 T HN 0.234 nan 8.240 nan 0.000 0.526 120 R N 0.626 121.032 120.500 -0.157 0.000 2.604 120 R HA 0.524 4.860 4.340 -0.007 0.000 0.287 120 R C -1.795 174.629 176.300 0.207 0.000 0.970 120 R CA -0.740 55.376 56.100 0.028 0.000 0.946 120 R CB 1.444 31.726 30.300 -0.030 0.000 1.127 120 R HN 0.376 nan 8.270 nan 0.000 0.473 121 Y N 0.840 121.270 120.300 0.217 0.000 2.332 121 Y HA 0.102 4.647 4.550 -0.008 0.000 0.325 121 Y C -0.551 175.494 175.900 0.242 0.000 1.054 121 Y CA -0.699 57.540 58.100 0.232 0.000 1.119 121 Y CB 1.048 39.618 38.460 0.184 0.000 1.168 121 Y HN 0.845 nan 8.280 nan 0.000 0.439 122 E N 4.420 124.433 120.200 -0.311 0.000 2.228 122 E HA -0.259 4.086 4.350 -0.007 0.000 0.213 122 E C 1.015 177.571 176.600 -0.074 0.000 1.282 122 E CA 1.094 57.322 56.400 -0.286 0.000 0.707 122 E CB -1.292 28.079 29.700 -0.549 0.000 1.150 122 E HN 1.326 nan 8.360 nan 0.000 0.362 123 G N -0.105 108.689 108.800 -0.011 0.000 2.159 123 G HA2 -0.352 3.604 3.960 -0.007 0.000 0.256 123 G HA3 -0.352 3.604 3.960 -0.007 0.000 0.256 123 G C 0.127 175.023 174.900 -0.006 0.000 0.977 123 G CA 0.902 46.001 45.100 -0.003 0.000 0.652 123 G HN 0.307 nan 8.290 nan 0.000 0.531 124 K N -0.179 120.234 120.400 0.022 0.000 2.395 124 K HA 0.627 4.942 4.320 -0.007 0.000 0.247 124 K C -0.620 175.873 176.600 -0.179 0.000 0.973 124 K CA -0.651 55.567 56.287 -0.115 0.000 0.828 124 K CB 1.738 34.113 32.500 -0.208 0.000 1.272 124 K HN 0.044 nan 8.250 nan 0.000 0.439 125 T N 1.752 116.117 114.554 -0.315 0.000 2.767 125 T HA 0.270 4.616 4.350 -0.007 0.000 0.288 125 T C -0.373 174.097 174.700 -0.384 0.000 0.963 125 T CA -0.183 61.782 62.100 -0.225 0.000 1.019 125 T CB 0.219 68.992 68.868 -0.159 0.000 0.923 125 T HN 0.457 nan 8.240 nan 0.000 0.468 126 Y N 1.160 121.483 120.300 0.040 0.000 2.641 126 Y HA 0.621 5.167 4.550 -0.007 0.000 0.248 126 Y C 0.771 176.708 175.900 0.062 0.000 1.170 126 Y CA -0.529 57.616 58.100 0.075 0.000 1.201 126 Y CB 0.619 39.149 38.460 0.118 0.000 1.232 126 Y HN 0.829 nan 8.280 nan 0.000 0.537 127 A N -0.046 122.839 122.820 0.108 0.000 2.564 127 A HA 0.786 5.102 4.320 -0.007 0.000 0.291 127 A C -1.553 176.019 177.584 -0.020 0.000 1.102 127 A CA -0.513 51.563 52.037 0.065 0.000 0.660 127 A CB 0.748 19.781 19.000 0.054 0.000 1.283 127 A HN 0.150 nan 8.150 nan 0.000 0.430 128 V N -2.278 117.616 119.914 -0.034 0.000 2.769 128 V HA 0.846 4.962 4.120 -0.007 0.000 0.312 128 V C -3.129 172.876 176.094 -0.149 0.000 1.061 128 V CA -2.647 59.583 62.300 -0.116 0.000 0.931 128 V CB 1.528 33.310 31.823 -0.068 0.000 1.010 128 V HN 0.628 nan 8.190 nan 0.000 0.433 129 P HA 0.348 nan 4.420 nan 0.000 0.274 129 P C -0.266 177.003 177.300 -0.051 0.000 1.231 129 P CA -0.074 62.898 63.100 -0.213 0.000 0.790 129 P CB 1.314 32.787 31.700 -0.378 0.000 0.951 130 Q N 1.825 121.649 119.800 0.041 0.000 2.618 130 Q HA 0.216 4.552 4.340 -0.007 0.000 0.209 130 Q C -0.244 175.838 176.000 0.137 0.000 0.797 130 Q CA 0.354 56.216 55.803 0.099 0.000 0.888 130 Q CB 0.886 29.694 28.738 0.117 0.000 1.244 130 Q HN 0.342 nan 8.270 nan 0.000 0.626 131 V N -0.915 119.100 119.914 0.169 0.000 3.078 131 V HA 0.683 4.799 4.120 -0.007 0.000 0.311 131 V C -0.833 175.353 176.094 0.153 0.000 1.138 131 V CA -1.022 61.381 62.300 0.172 0.000 1.007 131 V CB 2.100 34.051 31.823 0.213 0.000 1.045 131 V HN 0.371 nan 8.190 nan 0.000 0.432 132 I N 2.099 122.756 120.570 0.145 0.000 2.785 132 I HA 0.858 5.024 4.170 -0.007 0.000 0.302 132 I C -1.416 174.771 176.117 0.117 0.000 1.069 132 I CA -0.106 61.269 61.300 0.124 0.000 1.045 132 I CB 2.157 40.241 38.000 0.139 0.000 1.236 132 I HN 1.183 nan 8.210 nan 0.000 0.429 133 D N 3.141 123.605 120.400 0.107 0.000 2.664 133 D HA 0.665 5.301 4.640 -0.007 0.000 0.292 133 D C -0.862 175.519 176.300 0.135 0.000 1.214 133 D CA -0.440 53.616 54.000 0.093 0.000 0.932 133 D CB 2.040 42.902 40.800 0.104 0.000 1.420 133 D HN 0.529 nan 8.370 nan 0.000 0.471 134 T N -1.501 113.124 114.554 0.119 0.000 2.661 134 T HA 0.484 4.830 4.350 -0.007 0.000 0.305 134 T C -1.560 173.203 174.700 0.104 0.000 1.441 134 T CA -0.783 61.403 62.100 0.142 0.000 0.999 134 T CB 0.560 69.494 68.868 0.110 0.000 1.650 134 T HN 0.408 nan 8.240 nan 0.000 0.489 135 L N 1.420 122.663 121.223 0.033 0.000 2.360 135 L HA 0.867 5.203 4.340 -0.007 0.000 0.271 135 L C 0.179 177.088 176.870 0.065 0.000 1.057 135 L CA -0.784 54.041 54.840 -0.025 0.000 0.803 135 L CB 1.431 43.334 42.059 -0.262 0.000 1.207 135 L HN 0.847 nan 8.230 nan 0.000 0.445 136 A N 1.757 124.656 122.820 0.130 0.000 2.587 136 A HA 0.634 4.950 4.320 -0.007 0.000 0.293 136 A C -1.599 176.078 177.584 0.155 0.000 1.087 136 A CA -0.573 51.524 52.037 0.100 0.000 0.692 136 A CB 1.548 20.534 19.000 -0.024 0.000 1.291 136 A HN 0.497 nan 8.150 nan 0.000 0.407 137 L N 1.560 122.843 121.223 0.100 0.000 2.283 137 L HA 0.548 4.883 4.340 -0.007 0.000 0.287 137 L C -1.032 175.983 176.870 0.242 0.000 1.073 137 L CA 0.136 55.077 54.840 0.168 0.000 0.822 137 L CB -0.782 41.350 42.059 0.123 0.000 1.186 137 L HN 0.507 nan 8.230 nan 0.000 0.436 138 F N 5.684 125.554 119.950 -0.134 0.000 2.384 138 F HA 0.418 4.941 4.527 -0.007 0.000 0.338 138 F C -0.231 175.633 175.800 0.107 0.000 1.103 138 F CA -0.479 57.371 58.000 -0.250 0.000 1.157 138 F CB 0.825 39.392 39.000 -0.723 0.000 1.167 138 F HN 0.518 nan 8.300 nan 0.000 0.529 139 Y N 0.200 120.689 120.300 0.315 0.000 2.534 139 Y HA 0.346 4.892 4.550 -0.007 0.000 0.345 139 Y C -1.289 174.896 175.900 0.475 0.000 1.031 139 Y CA -1.894 56.462 58.100 0.426 0.000 1.022 139 Y CB 0.765 39.355 38.460 0.217 0.000 1.292 139 Y HN 0.562 nan 8.280 nan 0.000 0.459 140 N N 2.835 121.837 118.700 0.504 0.000 2.415 140 N HA 0.169 4.904 4.740 -0.007 0.000 0.246 140 N C 0.397 176.067 175.510 0.266 0.000 1.078 140 N CA -0.399 52.829 53.050 0.297 0.000 0.942 140 N CB 0.768 39.288 38.487 0.055 0.000 1.140 140 N HN 0.786 nan 8.380 nan 0.000 0.501 141 K N 1.707 122.241 120.400 0.222 0.000 2.057 141 K HA -0.183 4.132 4.320 -0.007 0.000 0.207 141 K C 1.502 178.179 176.600 0.127 0.000 1.049 141 K CA 0.909 57.335 56.287 0.231 0.000 0.931 141 K CB 0.066 32.667 32.500 0.167 0.000 0.714 141 K HN 0.620 nan 8.250 nan 0.000 0.440 142 E N 1.431 121.657 120.200 0.042 0.000 2.072 142 E HA -0.162 4.184 4.350 -0.007 0.000 0.191 142 E C 1.994 178.598 176.600 0.008 0.000 0.985 142 E CA 0.998 57.399 56.400 0.000 0.000 0.801 142 E CB 0.013 29.676 29.700 -0.062 0.000 0.750 142 E HN 0.273 nan 8.360 nan 0.000 0.452 143 L N 0.247 121.476 121.223 0.009 0.000 2.056 143 L HA -0.197 4.139 4.340 -0.007 0.000 0.207 143 L C 2.632 179.530 176.870 0.048 0.000 1.078 143 L CA 0.524 55.375 54.840 0.018 0.000 0.749 143 L CB -0.334 41.734 42.059 0.015 0.000 0.901 143 L HN 0.150 nan 8.230 nan 0.000 0.433 144 L N -0.742 120.534 121.223 0.088 0.000 2.093 144 L HA -0.152 4.184 4.340 -0.007 0.000 0.208 144 L C 2.572 179.471 176.870 0.048 0.000 1.085 144 L CA 1.784 56.668 54.840 0.073 0.000 0.755 144 L CB -1.005 41.108 42.059 0.090 0.000 0.904 144 L HN 0.161 nan 8.230 nan 0.000 0.435 145 T N -1.077 113.510 114.554 0.055 0.000 2.777 145 T HA -0.227 4.118 4.350 -0.007 0.000 0.266 145 T C 1.950 176.663 174.700 0.022 0.000 1.040 145 T CA 1.435 63.557 62.100 0.037 0.000 1.141 145 T CB -0.088 68.804 68.868 0.040 0.000 0.868 145 T HN 0.224 nan 8.240 nan 0.000 0.444 146 K N 1.126 121.536 120.400 0.017 0.000 2.103 146 K HA -0.005 4.311 4.320 -0.007 0.000 0.207 146 K C 2.234 178.840 176.600 0.009 0.000 1.048 146 K CA 1.253 57.544 56.287 0.008 0.000 0.930 146 K CB -0.245 32.254 32.500 -0.000 0.000 0.716 146 K HN 0.281 nan 8.250 nan 0.000 0.444 147 A N -0.113 122.715 122.820 0.014 0.000 2.119 147 A HA 0.165 4.481 4.320 -0.007 0.000 0.216 147 A C 1.428 179.018 177.584 0.010 0.000 1.152 147 A CA 0.944 52.989 52.037 0.013 0.000 0.708 147 A CB -0.434 18.577 19.000 0.018 0.000 0.805 147 A HN 0.574 nan 8.150 nan 0.000 0.460 148 G N -1.108 107.699 108.800 0.011 0.000 2.136 148 G HA2 -0.110 3.845 3.960 -0.007 0.000 0.242 148 G HA3 -0.110 3.845 3.960 -0.007 0.000 0.242 148 G C 0.312 175.213 174.900 0.002 0.000 0.989 148 G CA 0.635 45.739 45.100 0.007 0.000 0.682 148 G HN 1.755 nan 8.290 nan 0.000 0.522 149 V N -3.285 116.630 119.914 0.001 0.000 2.850 149 V HA 0.921 5.037 4.120 -0.007 0.000 0.315 149 V C 0.225 176.302 176.094 -0.028 0.000 1.064 149 V CA -1.541 60.753 62.300 -0.011 0.000 0.979 149 V CB 2.034 33.852 31.823 -0.008 0.000 1.039 149 V HN 0.150 nan 8.190 nan 0.000 0.452 150 E N 1.457 121.631 120.200 -0.043 0.000 2.349 150 E HA 0.387 4.732 4.350 -0.007 0.000 0.262 150 E C -0.342 176.179 176.600 -0.131 0.000 1.088 150 E CA -0.632 55.724 56.400 -0.074 0.000 0.899 150 E CB 1.747 31.413 29.700 -0.058 0.000 1.044 150 E HN 0.632 nan 8.360 nan 0.000 0.420 151 V N 4.471 124.245 119.914 -0.233 0.000 2.509 151 V HA 0.014 4.129 4.120 -0.007 0.000 0.297 151 V C -1.709 174.278 176.094 -0.177 0.000 1.014 151 V CA -0.789 61.301 62.300 -0.350 0.000 1.127 151 V CB -0.308 31.181 31.823 -0.555 0.000 0.925 151 V HN 0.515 nan 8.190 nan 0.000 0.480 152 P HA 0.195 nan 4.420 nan 0.000 0.275 152 P C 0.669 177.940 177.300 -0.049 0.000 1.227 152 P CA -0.084 62.981 63.100 -0.058 0.000 0.781 152 P CB 1.287 32.973 31.700 -0.022 0.000 0.906 153 G N 0.810 109.590 108.800 -0.034 0.000 3.020 153 G HA2 0.197 4.153 3.960 -0.007 0.000 0.217 153 G HA3 0.197 4.153 3.960 -0.007 0.000 0.217 153 G C 0.239 175.130 174.900 -0.015 0.000 1.144 153 G CA 0.154 45.237 45.100 -0.027 0.000 0.760 153 G HN 0.725 nan 8.290 nan 0.000 0.548 154 S N -1.798 113.899 115.700 -0.004 0.000 2.607 154 S HA 0.404 4.870 4.470 -0.007 0.000 0.273 154 S C 0.712 175.327 174.600 0.026 0.000 1.148 154 S CA -0.246 57.959 58.200 0.008 0.000 0.833 154 S CB 1.652 64.855 63.200 0.005 0.000 1.130 154 S HN -0.076 nan 8.310 nan 0.000 0.470 155 V N 1.509 121.449 119.914 0.044 0.000 2.332 155 V HA -0.131 3.984 4.120 -0.007 0.000 0.248 155 V C 3.034 179.152 176.094 0.041 0.000 1.055 155 V CA 2.636 64.975 62.300 0.065 0.000 1.038 155 V CB -1.618 30.259 31.823 0.089 0.000 0.651 155 V HN 1.018 nan 8.190 nan 0.000 0.450 156 A N -0.226 122.611 122.820 0.027 0.000 1.883 156 A HA -0.276 4.040 4.320 -0.007 0.000 0.217 156 A C 2.161 179.754 177.584 0.015 0.000 1.186 156 A CA 2.075 54.123 52.037 0.018 0.000 0.624 156 A CB -0.502 18.506 19.000 0.013 0.000 0.822 156 A HN 0.642 nan 8.150 nan 0.000 0.444 157 E N -0.625 119.582 120.200 0.011 0.000 2.106 157 E HA -0.134 4.211 4.350 -0.007 0.000 0.192 157 E C 1.978 178.584 176.600 0.010 0.000 0.984 157 E CA 1.020 57.423 56.400 0.005 0.000 0.806 157 E CB -0.250 29.448 29.700 -0.005 0.000 0.750 157 E HN 0.641 nan 8.360 nan 0.000 0.458 158 L N 1.321 122.557 121.223 0.022 0.000 2.046 158 L HA -0.206 4.129 4.340 -0.007 0.000 0.208 158 L C 2.034 178.925 176.870 0.035 0.000 1.077 158 L CA 1.500 56.360 54.840 0.034 0.000 0.747 158 L CB -0.000 42.094 42.059 0.059 0.000 0.896 158 L HN -0.032 nan 8.230 nan 0.000 0.432 159 K N -0.984 119.434 120.400 0.031 0.000 2.063 159 K HA -0.157 4.158 4.320 -0.007 0.000 0.208 159 K C 1.923 178.534 176.600 0.019 0.000 1.048 159 K CA 2.009 58.311 56.287 0.025 0.000 0.928 159 K CB -0.357 32.154 32.500 0.019 0.000 0.713 159 K HN 0.372 nan 8.250 nan 0.000 0.442 160 T N 0.944 115.507 114.554 0.015 0.000 2.737 160 T HA -0.126 4.220 4.350 -0.007 0.000 0.265 160 T C 2.001 176.708 174.700 0.012 0.000 1.038 160 T CA 1.357 63.463 62.100 0.011 0.000 1.144 160 T CB -0.251 68.621 68.868 0.007 0.000 0.866 160 T HN 0.332 nan 8.240 nan 0.000 0.434 161 A N 1.486 124.314 122.820 0.013 0.000 1.902 161 A HA 0.138 4.454 4.320 -0.007 0.000 0.217 161 A C 2.644 180.243 177.584 0.025 0.000 1.181 161 A CA 1.860 53.905 52.037 0.014 0.000 0.623 161 A CB -1.120 17.885 19.000 0.008 0.000 0.818 161 A HN 0.502 nan 8.150 nan 0.000 0.443 162 A N -0.078 122.761 122.820 0.033 0.000 1.908 162 A HA 0.115 4.431 4.320 -0.007 0.000 0.218 162 A C 2.509 180.111 177.584 0.030 0.000 1.181 162 A CA 2.224 54.285 52.037 0.040 0.000 0.627 162 A CB -1.039 17.987 19.000 0.043 0.000 0.818 162 A HN 1.097 nan 8.150 nan 0.000 0.445 163 A N -0.270 122.564 122.820 0.022 0.000 1.933 163 A HA -0.163 4.152 4.320 -0.007 0.000 0.218 163 A C 1.931 179.525 177.584 0.016 0.000 1.175 163 A CA 1.577 53.624 52.037 0.017 0.000 0.628 163 A CB -0.487 18.521 19.000 0.013 0.000 0.814 163 A HN 0.650 nan 8.150 nan 0.000 0.444 164 E N -0.340 119.869 120.200 0.015 0.000 2.072 164 E HA -0.141 4.205 4.350 -0.007 0.000 0.191 164 E C 1.916 178.526 176.600 0.016 0.000 0.985 164 E CA 1.173 57.581 56.400 0.013 0.000 0.801 164 E CB -0.303 29.403 29.700 0.011 0.000 0.750 164 E HN 0.700 nan 8.360 nan 0.000 0.452 165 I N 1.189 121.773 120.570 0.023 0.000 2.179 165 I HA -0.262 3.903 4.170 -0.007 0.000 0.242 165 I C 2.477 178.608 176.117 0.024 0.000 1.088 165 I CA 1.266 62.583 61.300 0.028 0.000 1.357 165 I CB -0.364 37.662 38.000 0.043 0.000 1.051 165 I HN 0.081 nan 8.210 nan 0.000 0.409 166 T N -0.100 114.468 114.554 0.024 0.000 2.746 166 T HA -0.220 4.125 4.350 -0.007 0.000 0.267 166 T C 1.883 176.591 174.700 0.014 0.000 1.039 166 T CA 1.394 63.506 62.100 0.020 0.000 1.142 166 T CB -0.252 68.628 68.868 0.020 0.000 0.866 166 T HN 0.376 nan 8.240 nan 0.000 0.444 167 E N 1.083 121.290 120.200 0.012 0.000 2.077 167 E HA -0.187 4.159 4.350 -0.007 0.000 0.193 167 E C 2.170 178.774 176.600 0.007 0.000 0.989 167 E CA 1.356 57.761 56.400 0.008 0.000 0.800 167 E CB -0.063 29.642 29.700 0.008 0.000 0.746 167 E HN 0.284 nan 8.360 nan 0.000 0.452 168 K N -0.421 119.984 120.400 0.008 0.000 2.186 168 K HA -0.031 4.285 4.320 -0.007 0.000 0.202 168 K C 1.856 178.458 176.600 0.003 0.000 1.052 168 K CA 1.665 57.955 56.287 0.005 0.000 0.965 168 K CB 0.047 32.551 32.500 0.006 0.000 0.746 168 K HN 0.220 nan 8.250 nan 0.000 0.457 169 T N -5.559 108.998 114.554 0.005 0.000 2.969 169 T HA 0.282 4.628 4.350 -0.007 0.000 0.258 169 T C 1.376 176.077 174.700 0.001 0.000 0.962 169 T CA 0.451 62.551 62.100 0.000 0.000 0.903 169 T CB 0.667 69.535 68.868 -0.000 0.000 1.177 169 T HN 0.235 nan 8.240 nan 0.000 0.511 170 G N 1.855 110.659 108.800 0.007 0.000 2.267 170 G HA2 -0.111 3.845 3.960 -0.007 0.000 0.257 170 G HA3 -0.111 3.845 3.960 -0.007 0.000 0.257 170 G C 0.477 175.386 174.900 0.015 0.000 0.998 170 G CA 0.026 45.132 45.100 0.009 0.000 0.620 170 G HN 1.353 nan 8.290 nan 0.000 0.529 171 A N 0.424 123.254 122.820 0.017 0.000 2.445 171 A HA 0.629 4.944 4.320 -0.007 0.000 0.242 171 A C 0.838 178.447 177.584 0.041 0.000 1.075 171 A CA 1.210 53.264 52.037 0.028 0.000 0.777 171 A CB 0.262 19.278 19.000 0.026 0.000 1.013 171 A HN 0.759 nan 8.150 nan 0.000 0.493 172 T N 1.872 116.459 114.554 0.055 0.000 2.918 172 T HA 0.355 4.701 4.350 -0.007 0.000 0.302 172 T C 1.782 176.533 174.700 0.084 0.000 1.045 172 T CA 0.494 62.631 62.100 0.062 0.000 1.114 172 T CB 1.319 70.225 68.868 0.064 0.000 0.965 172 T HN 0.864 nan 8.240 nan 0.000 0.540 173 G N 1.632 110.478 108.800 0.078 0.000 2.459 173 G HA2 -0.004 3.952 3.960 -0.007 0.000 0.217 173 G HA3 -0.004 3.952 3.960 -0.007 0.000 0.217 173 G C 0.210 175.197 174.900 0.145 0.000 1.183 173 G CA 0.749 45.908 45.100 0.100 0.000 0.776 173 G HN 0.515 nan 8.290 nan 0.000 0.552 174 L N -1.856 119.447 121.223 0.134 0.000 2.408 174 L HA 0.638 4.974 4.340 -0.007 0.000 0.268 174 L C -1.605 175.361 176.870 0.160 0.000 0.986 174 L CA -1.658 53.283 54.840 0.169 0.000 0.820 174 L CB 2.171 44.313 42.059 0.139 0.000 1.303 174 L HN 0.214 nan 8.230 nan 0.000 0.411 175 Y N 5.041 125.412 120.300 0.118 0.000 2.383 175 Y HA 0.505 5.051 4.550 -0.006 0.000 0.344 175 Y C -0.806 175.142 175.900 0.081 0.000 0.986 175 Y CA -0.211 57.933 58.100 0.074 0.000 1.175 175 Y CB 1.145 39.631 38.460 0.043 0.000 1.152 175 Y HN 0.669 nan 8.280 nan 0.000 0.511 176 L N 7.750 128.796 121.223 -0.296 0.000 2.257 176 L HA 0.485 4.820 4.340 -0.007 0.000 0.290 176 L C -0.339 176.461 176.870 -0.117 0.000 1.044 176 L CA -0.901 53.910 54.840 -0.050 0.000 0.810 176 L CB 0.377 42.397 42.059 -0.066 0.000 1.193 176 L HN 0.669 nan 8.230 nan 0.000 0.425 177 R N 3.664 124.249 120.500 0.140 0.000 2.404 177 R HA 0.233 4.569 4.340 -0.007 0.000 0.315 177 R C 0.819 177.176 176.300 0.096 0.000 1.032 177 R CA 0.776 56.921 56.100 0.075 0.000 0.992 177 R CB 0.947 31.030 30.300 -0.361 0.000 0.959 177 R HN 0.755 nan 8.270 nan 0.000 0.428 178 G N 2.573 111.407 108.800 0.058 0.000 3.044 178 G HA2 -0.072 3.884 3.960 -0.007 0.000 0.223 178 G HA3 -0.072 3.884 3.960 -0.007 0.000 0.223 178 G C 0.059 175.012 174.900 0.088 0.000 1.123 178 G CA 0.211 45.353 45.100 0.070 0.000 0.765 178 G HN 0.791 nan 8.290 nan 0.000 0.546 179 D N -0.669 119.778 120.400 0.078 0.000 2.469 179 D HA 0.085 4.721 4.640 -0.007 0.000 0.215 179 D C -0.636 175.723 176.300 0.097 0.000 1.154 179 D CA -0.225 53.820 54.000 0.075 0.000 0.832 179 D CB 0.653 41.486 40.800 0.055 0.000 1.008 179 D HN 0.085 nan 8.370 nan 0.000 0.506 180 D N 0.998 121.487 120.400 0.149 0.000 2.788 180 D HA 0.164 4.800 4.640 -0.007 0.000 0.247 180 D C -2.010 174.541 176.300 0.418 0.000 1.236 180 D CA -1.701 52.441 54.000 0.236 0.000 0.898 180 D CB 3.147 44.059 40.800 0.186 0.000 1.401 180 D HN -0.224 nan 8.370 nan 0.000 0.549 181 P HA -0.123 nan 4.420 nan 0.000 0.226 181 P C 1.308 178.983 177.300 0.625 0.000 1.153 181 P CA 0.372 63.759 63.100 0.477 0.000 0.777 181 P CB 0.225 32.220 31.700 0.493 0.000 0.794 182 Y N -0.400 120.144 120.300 0.407 0.000 2.274 182 Y HA -0.116 4.430 4.550 -0.008 0.000 0.290 182 Y C 2.128 178.173 175.900 0.242 0.000 1.145 182 Y CA 1.140 59.404 58.100 0.274 0.000 1.203 182 Y CB -0.716 37.752 38.460 0.012 0.000 0.984 182 Y HN -0.037 nan 8.280 nan 0.000 0.533 183 W N -1.466 120.006 121.300 0.286 0.000 2.937 183 W HA -0.149 4.506 4.660 -0.009 0.000 0.245 183 W C 1.605 178.271 176.519 0.244 0.000 1.306 183 W CA 0.385 57.857 57.345 0.210 0.000 1.470 183 W CB -0.499 29.124 29.460 0.271 0.000 1.132 183 W HN 0.148 nan 8.180 nan 0.000 0.675 184 F N 0.845 120.965 119.950 0.283 0.000 2.293 184 F HA -0.072 4.451 4.527 -0.007 0.000 0.297 184 F C 2.056 177.828 175.800 -0.047 0.000 1.089 184 F CA 1.252 59.359 58.000 0.178 0.000 1.377 184 F CB -0.524 38.530 39.000 0.089 0.000 1.051 184 F HN -0.305 nan 8.300 nan 0.000 0.511 185 L N 0.535 121.624 121.223 -0.224 0.000 2.079 185 L HA -0.156 4.180 4.340 -0.007 0.000 0.210 185 L C -0.492 175.832 176.870 -0.910 0.000 1.081 185 L CA 1.199 55.623 54.840 -0.693 0.000 0.752 185 L CB -2.154 39.556 42.059 -0.581 0.000 0.896 185 L HN 0.095 nan 8.230 nan 0.000 0.433 186 P HA -0.195 nan 4.420 nan 0.000 0.216 186 P C 1.137 178.092 177.300 -0.574 0.000 1.150 186 P CA 1.501 64.294 63.100 -0.513 0.000 0.837 186 P CB -0.056 31.296 31.700 -0.579 0.000 0.786 187 Y N -1.271 118.777 120.300 -0.421 0.000 2.242 187 Y HA -0.094 4.452 4.550 -0.007 0.000 0.291 187 Y C 2.265 177.844 175.900 -0.536 0.000 1.137 187 Y CA 0.586 58.426 58.100 -0.432 0.000 1.181 187 Y CB -1.451 36.738 38.460 -0.450 0.000 0.989 187 Y HN -0.122 nan 8.280 nan 0.000 0.527 188 L N -0.920 119.868 121.223 -0.726 0.000 2.017 188 L HA -0.235 4.100 4.340 -0.007 0.000 0.208 188 L C 1.938 178.650 176.870 -0.263 0.000 1.073 188 L CA 1.868 56.356 54.840 -0.587 0.000 0.745 188 L CB -1.019 40.609 42.059 -0.719 0.000 0.894 188 L HN 0.156 nan 8.230 nan 0.000 0.432 189 Y N 0.007 120.176 120.300 -0.219 0.000 2.293 189 Y HA 0.009 4.555 4.550 -0.007 0.000 0.291 189 Y C 2.565 178.391 175.900 -0.125 0.000 1.137 189 Y CA 0.685 58.694 58.100 -0.152 0.000 1.202 189 Y CB -1.639 36.726 38.460 -0.158 0.000 0.990 189 Y HN 0.249 nan 8.280 nan 0.000 0.537 190 G N -0.244 108.549 108.800 -0.011 0.000 2.448 190 G HA2 -0.165 3.791 3.960 -0.007 0.000 0.219 190 G HA3 -0.165 3.791 3.960 -0.007 0.000 0.219 190 G C 1.370 176.266 174.900 -0.006 0.000 1.127 190 G CA 0.672 45.761 45.100 -0.018 0.000 0.766 190 G HN 0.237 nan 8.290 nan 0.000 0.552 191 E N 0.179 120.366 120.200 -0.021 0.000 2.465 191 E HA 0.176 4.522 4.350 -0.007 0.000 0.191 191 E C 1.718 178.322 176.600 0.006 0.000 1.053 191 E CA 0.395 56.789 56.400 -0.009 0.000 0.869 191 E CB -0.116 29.570 29.700 -0.024 0.000 0.977 191 E HN 0.394 nan 8.360 nan 0.000 0.483 192 G N 0.883 109.694 108.800 0.019 0.000 2.143 192 G HA2 -0.241 3.714 3.960 -0.007 0.000 0.248 192 G HA3 -0.241 3.714 3.960 -0.007 0.000 0.248 192 G C 0.598 175.523 174.900 0.042 0.000 0.991 192 G CA 0.207 45.324 45.100 0.028 0.000 0.689 192 G HN 0.511 nan 8.290 nan 0.000 0.522 193 G N -1.532 107.299 108.800 0.053 0.000 2.531 193 G HA2 0.648 4.603 3.960 -0.007 0.000 0.313 193 G HA3 0.648 4.603 3.960 -0.007 0.000 0.313 193 G C -0.869 174.107 174.900 0.127 0.000 1.238 193 G CA 0.384 45.519 45.100 0.059 0.000 0.994 193 G HN 0.330 nan 8.290 nan 0.000 0.493 194 D N -1.775 118.692 120.400 0.111 0.000 2.692 194 D HA 0.185 4.821 4.640 -0.007 0.000 0.290 194 D C 1.301 177.675 176.300 0.125 0.000 1.281 194 D CA -0.647 53.445 54.000 0.154 0.000 0.804 194 D CB 1.549 42.418 40.800 0.115 0.000 1.331 194 D HN 0.136 nan 8.370 nan 0.000 0.432 195 L N -0.065 121.235 121.223 0.127 0.000 2.049 195 L HA 0.115 4.451 4.340 -0.007 0.000 0.203 195 L C 1.063 178.048 176.870 0.192 0.000 1.074 195 L CA 0.863 55.813 54.840 0.183 0.000 0.749 195 L CB -0.225 41.884 42.059 0.084 0.000 0.907 195 L HN 0.360 nan 8.230 nan 0.000 0.439 196 V N -4.835 115.144 119.914 0.109 0.000 3.114 196 V HA 0.480 4.596 4.120 -0.007 0.000 0.308 196 V C -1.562 174.613 176.094 0.135 0.000 1.168 196 V CA -1.042 61.351 62.300 0.156 0.000 1.015 196 V CB 2.420 34.334 31.823 0.153 0.000 1.050 196 V HN -0.032 nan 8.190 nan 0.000 0.433 197 D N 1.266 121.764 120.400 0.164 0.000 2.467 197 D HA 0.355 4.990 4.640 -0.007 0.000 0.220 197 D C 0.957 177.317 176.300 0.101 0.000 1.103 197 D CA -0.057 54.000 54.000 0.096 0.000 0.886 197 D CB 1.462 42.295 40.800 0.055 0.000 1.025 197 D HN 0.728 nan 8.370 nan 0.000 0.514 198 E N 2.669 122.938 120.200 0.115 0.000 2.058 198 E HA -0.236 4.109 4.350 -0.007 0.000 0.194 198 E C 1.570 178.157 176.600 -0.022 0.000 0.997 198 E CA 0.864 57.332 56.400 0.112 0.000 0.801 198 E CB 0.199 29.974 29.700 0.125 0.000 0.746 198 E HN 0.421 nan 8.360 nan 0.000 0.450 199 K N 1.007 121.404 120.400 -0.005 0.000 2.044 199 K HA -0.204 4.112 4.320 -0.007 0.000 0.210 199 K C 1.045 177.602 176.600 -0.071 0.000 1.049 199 K CA 1.925 58.196 56.287 -0.027 0.000 0.927 199 K CB -0.065 32.432 32.500 -0.005 0.000 0.713 199 K HN 0.033 nan 8.250 nan 0.000 0.443 200 N N 0.201 118.851 118.700 -0.082 0.000 2.235 200 N HA 0.080 4.816 4.740 -0.007 0.000 0.209 200 N C -1.032 174.354 175.510 -0.207 0.000 1.122 200 N CA -0.092 52.895 53.050 -0.106 0.000 0.845 200 N CB 0.603 39.057 38.487 -0.055 0.000 1.004 200 N HN 0.069 nan 8.380 nan 0.000 0.499 201 K N 1.019 121.186 120.400 -0.388 0.000 3.490 201 K HA -0.166 4.149 4.320 -0.007 0.000 0.273 201 K C -0.820 175.439 176.600 -0.568 0.000 0.916 201 K CA 0.835 56.541 56.287 -0.968 0.000 0.718 201 K CB -2.022 29.963 32.500 -0.857 0.000 1.477 201 K HN 0.395 nan 8.250 nan 0.000 0.452 202 T N -3.113 111.354 114.554 -0.144 0.000 2.886 202 T HA 0.461 4.807 4.350 -0.007 0.000 0.292 202 T C 0.119 174.986 174.700 0.278 0.000 1.012 202 T CA -1.017 61.143 62.100 0.099 0.000 0.982 202 T CB 2.146 71.040 68.868 0.043 0.000 1.018 202 T HN -0.044 nan 8.240 nan 0.000 0.451 203 V N 3.780 123.869 119.914 0.291 0.000 2.521 203 V HA 0.323 4.438 4.120 -0.007 0.000 0.286 203 V C 1.588 177.782 176.094 0.167 0.000 1.034 203 V CA 0.536 62.989 62.300 0.256 0.000 1.045 203 V CB 0.887 32.849 31.823 0.231 0.000 0.974 203 V HN 1.230 nan 8.190 nan 0.000 0.480 204 T N 0.612 115.262 114.554 0.160 0.000 3.004 204 T HA 0.038 4.383 4.350 -0.007 0.000 0.266 204 T C 1.397 176.153 174.700 0.093 0.000 0.986 204 T CA 0.498 62.664 62.100 0.109 0.000 0.902 204 T CB 0.568 69.494 68.868 0.097 0.000 1.118 204 T HN 0.285 nan 8.240 nan 0.000 0.522 205 V N 3.667 123.641 119.914 0.099 0.000 2.720 205 V HA -0.088 4.028 4.120 -0.007 0.000 0.256 205 V C 1.513 177.634 176.094 0.045 0.000 1.082 205 V CA 2.283 64.617 62.300 0.057 0.000 1.101 205 V CB -0.449 31.348 31.823 -0.043 0.000 0.693 205 V HN 0.745 nan 8.190 nan 0.000 0.479 206 D N -1.966 118.451 120.400 0.028 0.000 2.368 206 D HA 0.093 4.729 4.640 -0.007 0.000 0.218 206 D C 0.358 176.686 176.300 0.047 0.000 1.112 206 D CA -0.370 53.652 54.000 0.036 0.000 0.834 206 D CB -0.308 40.493 40.800 0.000 0.000 0.953 206 D HN 0.320 nan 8.370 nan 0.000 0.505 207 D N 0.996 121.428 120.400 0.053 0.000 2.352 207 D HA -0.021 4.615 4.640 -0.007 0.000 0.238 207 D C 1.558 177.889 176.300 0.052 0.000 1.286 207 D CA -0.113 53.916 54.000 0.048 0.000 0.923 207 D CB 0.832 41.660 40.800 0.048 0.000 1.146 207 D HN -0.129 nan 8.370 nan 0.000 0.471 208 E N 0.160 120.386 120.200 0.043 0.000 2.153 208 E HA -0.151 4.194 4.350 -0.007 0.000 0.194 208 E C 1.801 178.429 176.600 0.048 0.000 0.988 208 E CA 0.796 57.223 56.400 0.044 0.000 0.811 208 E CB -0.225 29.495 29.700 0.033 0.000 0.746 208 E HN 0.466 nan 8.360 nan 0.000 0.466 209 A N 0.815 123.659 122.820 0.041 0.000 1.940 209 A HA -0.104 4.212 4.320 -0.007 0.000 0.219 209 A C 2.460 180.065 177.584 0.034 0.000 1.176 209 A CA 1.902 53.957 52.037 0.030 0.000 0.631 209 A CB -0.945 18.070 19.000 0.024 0.000 0.814 209 A HN 0.341 nan 8.150 nan 0.000 0.446 210 G N -0.658 108.179 108.800 0.063 0.000 2.402 210 G HA2 -0.066 3.890 3.960 -0.007 0.000 0.216 210 G HA3 -0.066 3.890 3.960 -0.007 0.000 0.216 210 G C 1.498 176.518 174.900 0.200 0.000 1.162 210 G CA 1.147 46.310 45.100 0.106 0.000 0.777 210 G HN 0.310 nan 8.290 nan 0.000 0.539 211 V N 0.805 120.824 119.914 0.175 0.000 2.295 211 V HA -0.198 3.917 4.120 -0.007 0.000 0.246 211 V C 2.917 179.114 176.094 0.171 0.000 1.049 211 V CA 2.027 64.444 62.300 0.196 0.000 1.024 211 V CB -0.504 31.384 31.823 0.107 0.000 0.648 211 V HN 0.312 nan 8.190 nan 0.000 0.447 212 R N 0.004 120.564 120.500 0.101 0.000 2.105 212 R HA -0.145 4.190 4.340 -0.007 0.000 0.239 212 R C 2.424 178.761 176.300 0.062 0.000 1.135 212 R CA 1.464 57.605 56.100 0.068 0.000 0.967 212 R CB -0.591 29.731 30.300 0.037 0.000 0.861 212 R HN 0.559 nan 8.270 nan 0.000 0.442 213 A N 0.423 123.264 122.820 0.034 0.000 1.902 213 A HA -0.177 4.139 4.320 -0.007 0.000 0.217 213 A C 1.784 179.426 177.584 0.098 0.000 1.181 213 A CA 1.163 53.162 52.037 -0.064 0.000 0.623 213 A CB -0.667 18.136 19.000 -0.328 0.000 0.818 213 A HN 0.283 nan 8.150 nan 0.000 0.443 214 Y N -0.397 120.088 120.300 0.307 0.000 2.224 214 Y HA -0.163 4.386 4.550 -0.003 0.000 0.289 214 Y C 2.554 178.504 175.900 0.084 0.000 1.146 214 Y CA 1.675 59.915 58.100 0.234 0.000 1.182 214 Y CB -0.378 38.145 38.460 0.104 0.000 0.983 214 Y HN 0.302 nan 8.280 nan 0.000 0.524 215 R N -0.118 120.500 120.500 0.198 0.000 2.081 215 R HA -0.131 4.205 4.340 -0.007 0.000 0.235 215 R C 2.070 178.392 176.300 0.036 0.000 1.131 215 R CA 1.442 57.597 56.100 0.093 0.000 0.960 215 R CB -0.459 29.882 30.300 0.069 0.000 0.856 215 R HN 0.191 nan 8.270 nan 0.000 0.436 216 V N 2.309 122.228 119.914 0.009 0.000 2.343 216 V HA -0.284 3.831 4.120 -0.007 0.000 0.247 216 V C 2.306 178.307 176.094 -0.155 0.000 1.051 216 V CA 2.153 64.417 62.300 -0.061 0.000 1.036 216 V CB -0.521 31.266 31.823 -0.060 0.000 0.654 216 V HN 0.518 nan 8.190 nan 0.000 0.451 217 I N -1.233 119.222 120.570 -0.192 0.000 2.315 217 I HA -0.167 3.998 4.170 -0.007 0.000 0.248 217 I C 2.436 178.485 176.117 -0.113 0.000 1.117 217 I CA 1.932 63.073 61.300 -0.266 0.000 1.404 217 I CB -0.506 37.382 38.000 -0.188 0.000 1.071 217 I HN 0.142 nan 8.210 nan 0.000 0.419 218 K N 1.693 122.074 120.400 -0.032 0.000 2.097 218 K HA -0.224 4.092 4.320 -0.007 0.000 0.205 218 K C 1.707 178.289 176.600 -0.031 0.000 1.050 218 K CA 2.072 58.348 56.287 -0.019 0.000 0.938 218 K CB -0.559 31.946 32.500 0.008 0.000 0.718 218 K HN 0.563 nan 8.250 nan 0.000 0.442 219 D N -0.371 120.010 120.400 -0.030 0.000 2.144 219 D HA -0.127 4.509 4.640 -0.007 0.000 0.199 219 D C 1.802 178.081 176.300 -0.035 0.000 0.984 219 D CA 1.113 55.098 54.000 -0.025 0.000 0.834 219 D CB 0.011 40.801 40.800 -0.017 0.000 0.955 219 D HN 0.230 nan 8.370 nan 0.000 0.465 220 L N -0.348 120.839 121.223 -0.060 0.000 2.083 220 L HA -0.145 4.191 4.340 -0.007 0.000 0.209 220 L C 2.425 179.267 176.870 -0.046 0.000 1.083 220 L CA 0.637 55.445 54.840 -0.053 0.000 0.752 220 L CB -0.203 41.804 42.059 -0.087 0.000 0.899 220 L HN 0.101 nan 8.230 nan 0.000 0.433 221 V N -0.954 118.926 119.914 -0.057 0.000 2.407 221 V HA -0.206 3.910 4.120 -0.007 0.000 0.245 221 V C 2.011 178.085 176.094 -0.033 0.000 1.041 221 V CA 1.515 63.784 62.300 -0.052 0.000 1.040 221 V CB -0.432 31.353 31.823 -0.064 0.000 0.671 221 V HN 0.360 nan 8.190 nan 0.000 0.455 222 D N 0.911 121.295 120.400 -0.027 0.000 2.149 222 D HA -0.131 4.504 4.640 -0.007 0.000 0.198 222 D C 2.349 178.641 176.300 -0.013 0.000 0.990 222 D CA 1.894 55.884 54.000 -0.018 0.000 0.839 222 D CB -0.235 40.556 40.800 -0.014 0.000 0.948 222 D HN 0.592 nan 8.370 nan 0.000 0.460 223 S N -0.346 115.347 115.700 -0.012 0.000 2.561 223 S HA -0.010 4.455 4.470 -0.007 0.000 0.225 223 S C 0.878 175.476 174.600 -0.003 0.000 0.977 223 S CA 0.304 58.501 58.200 -0.006 0.000 0.926 223 S CB -0.062 63.136 63.200 -0.004 0.000 0.769 223 S HN 0.253 nan 8.310 nan 0.000 0.533 224 K N -0.921 119.475 120.400 -0.007 0.000 3.512 224 K HA -0.206 4.110 4.320 -0.007 0.000 0.309 224 K C 1.205 177.808 176.600 0.004 0.000 1.350 224 K CA 0.626 56.911 56.287 -0.003 0.000 0.960 224 K CB -2.287 30.215 32.500 0.002 0.000 1.290 224 K HN 0.501 nan 8.250 nan 0.000 0.454 225 A N 0.718 123.541 122.820 0.005 0.000 2.019 225 A HA 0.265 4.580 4.320 -0.007 0.000 0.219 225 A C 0.986 178.583 177.584 0.021 0.000 1.164 225 A CA 1.587 53.634 52.037 0.018 0.000 0.644 225 A CB -0.006 19.005 19.000 0.020 0.000 0.805 225 A HN 0.555 nan 8.150 nan 0.000 0.449 226 A N -0.905 121.912 122.820 -0.004 0.000 2.515 226 A HA 0.708 5.024 4.320 -0.007 0.000 0.296 226 A C -0.401 177.142 177.584 -0.068 0.000 1.094 226 A CA -0.487 51.535 52.037 -0.026 0.000 0.718 226 A CB 0.864 19.838 19.000 -0.043 0.000 1.307 226 A HN 0.774 nan 8.150 nan 0.000 0.408 227 I N -1.803 118.690 120.570 -0.128 0.000 2.957 227 I HA 0.952 5.118 4.170 -0.007 0.000 0.310 227 I C -0.221 175.614 176.117 -0.471 0.000 1.063 227 I CA -0.629 60.560 61.300 -0.185 0.000 1.033 227 I CB 2.227 40.183 38.000 -0.074 0.000 1.230 227 I HN 0.633 nan 8.210 nan 0.000 0.447 228 T N 0.290 114.616 114.554 -0.379 0.000 2.731 228 T HA 0.413 4.759 4.350 -0.007 0.000 0.300 228 T C -2.067 172.546 174.700 -0.146 0.000 1.283 228 T CA -0.468 61.355 62.100 -0.461 0.000 1.005 228 T CB 1.950 70.654 68.868 -0.272 0.000 1.420 228 T HN 0.855 nan 8.240 nan 0.000 0.503 229 D N 0.294 120.679 120.400 -0.024 0.000 2.753 229 D HA 0.502 5.138 4.640 -0.007 0.000 0.224 229 D C 0.228 176.557 176.300 0.048 0.000 1.213 229 D CA -0.475 53.560 54.000 0.059 0.000 0.833 229 D CB 2.149 43.035 40.800 0.143 0.000 1.607 229 D HN 0.596 nan 8.370 nan 0.000 0.463 230 A N 0.874 123.716 122.820 0.035 0.000 2.123 230 A HA 0.122 4.438 4.320 -0.007 0.000 0.214 230 A C 0.813 178.420 177.584 0.039 0.000 1.152 230 A CA 0.840 52.895 52.037 0.031 0.000 0.728 230 A CB 0.043 19.054 19.000 0.020 0.000 0.814 230 A HN 0.448 nan 8.150 nan 0.000 0.464 231 S N -2.414 113.313 115.700 0.046 0.000 2.627 231 S HA 0.498 4.963 4.470 -0.007 0.000 0.283 231 S C -0.392 174.240 174.600 0.053 0.000 1.127 231 S CA 0.196 58.423 58.200 0.044 0.000 0.863 231 S CB 1.535 64.756 63.200 0.035 0.000 1.121 231 S HN 0.205 nan 8.310 nan 0.000 0.479 232 D N 0.014 120.444 120.400 0.051 0.000 2.751 232 D HA -0.125 4.511 4.640 -0.007 0.000 0.233 232 D C 1.173 177.504 176.300 0.052 0.000 1.149 232 D CA 1.373 55.407 54.000 0.056 0.000 0.682 232 D CB -1.251 39.575 40.800 0.043 0.000 1.068 232 D HN 0.878 nan 8.370 nan 0.000 0.429 233 G N -0.065 108.772 108.800 0.061 0.000 2.422 233 G HA2 -0.270 3.685 3.960 -0.007 0.000 0.218 233 G HA3 -0.270 3.685 3.960 -0.007 0.000 0.218 233 G C 1.428 176.296 174.900 -0.054 0.000 1.146 233 G CA 0.958 46.086 45.100 0.046 0.000 0.769 233 G HN 0.550 nan 8.290 nan 0.000 0.547 234 W N 1.625 122.829 121.300 -0.160 0.000 2.354 234 W HA -0.139 4.516 4.660 -0.008 0.000 0.315 234 W C 2.085 178.510 176.519 -0.155 0.000 1.206 234 W CA 1.504 58.743 57.345 -0.177 0.000 1.290 234 W CB -0.387 29.006 29.460 -0.110 0.000 1.152 234 W HN 0.314 nan 8.180 nan 0.000 0.489 235 N N 0.263 118.896 118.700 -0.112 0.000 2.120 235 N HA -0.210 4.526 4.740 -0.007 0.000 0.188 235 N C 1.381 176.724 175.510 -0.279 0.000 1.024 235 N CA 1.886 54.823 53.050 -0.187 0.000 0.852 235 N CB -0.566 37.920 38.487 -0.000 0.000 1.003 235 N HN 0.254 nan 8.380 nan 0.000 0.424 236 N N 0.396 118.951 118.700 -0.241 0.000 2.120 236 N HA -0.133 4.603 4.740 -0.007 0.000 0.188 236 N C 1.814 176.911 175.510 -0.688 0.000 1.024 236 N CA 0.881 53.763 53.050 -0.281 0.000 0.852 236 N CB -0.023 38.421 38.487 -0.072 0.000 1.003 236 N HN 0.229 nan 8.380 nan 0.000 0.424 237 M N 0.650 119.628 119.600 -1.037 0.000 2.099 237 M HA -0.182 4.294 4.480 -0.007 0.000 0.262 237 M C 1.773 177.625 176.300 -0.747 0.000 1.067 237 M CA 1.394 55.859 55.300 -1.392 0.000 1.124 237 M CB 0.120 32.109 32.600 -1.019 0.000 1.353 237 M HN 0.069 nan 8.290 nan 0.000 0.410 238 Q N 0.639 119.999 119.800 -0.734 0.000 2.084 238 Q HA -0.148 4.187 4.340 -0.007 0.000 0.202 238 Q C 1.756 177.610 176.000 -0.242 0.000 0.978 238 Q CA 1.574 57.069 55.803 -0.515 0.000 0.844 238 Q CB -0.900 27.456 28.738 -0.636 0.000 0.898 238 Q HN 0.618 nan 8.270 nan 0.000 0.426 239 N N 0.731 119.285 118.700 -0.242 0.000 2.142 239 N HA -0.092 4.644 4.740 -0.007 0.000 0.186 239 N C 1.666 177.133 175.510 -0.072 0.000 1.023 239 N CA 1.370 54.350 53.050 -0.116 0.000 0.852 239 N CB -0.346 38.081 38.487 -0.099 0.000 0.998 239 N HN 0.254 nan 8.380 nan 0.000 0.424 240 A N 0.301 123.050 122.820 -0.119 0.000 1.902 240 A HA -0.108 4.207 4.320 -0.007 0.000 0.217 240 A C 2.112 179.737 177.584 0.068 0.000 1.181 240 A CA 0.957 52.986 52.037 -0.014 0.000 0.623 240 A CB -0.852 18.158 19.000 0.017 0.000 0.818 240 A HN 0.286 nan 8.150 nan 0.000 0.443 241 F N 0.477 120.377 119.950 -0.082 0.000 2.163 241 F HA -0.006 4.517 4.527 -0.007 0.000 0.297 241 F C 2.085 177.979 175.800 0.155 0.000 1.094 241 F CA 1.793 59.807 58.000 0.023 0.000 1.290 241 F CB -0.130 38.827 39.000 -0.072 0.000 1.017 241 F HN 0.088 nan 8.300 nan 0.000 0.483 242 K N -0.140 120.360 120.400 0.167 0.000 2.147 242 K HA -0.141 4.174 4.320 -0.007 0.000 0.205 242 K C 2.088 178.743 176.600 0.091 0.000 1.049 242 K CA 1.614 58.020 56.287 0.198 0.000 0.936 242 K CB -0.325 32.259 32.500 0.140 0.000 0.722 242 K HN 0.379 nan 8.250 nan 0.000 0.446 243 S N -1.078 114.633 115.700 0.018 0.000 2.524 243 S HA 0.126 4.592 4.470 -0.007 0.000 0.216 243 S C 1.423 175.986 174.600 -0.062 0.000 0.987 243 S CA 0.323 58.510 58.200 -0.021 0.000 0.909 243 S CB 0.504 63.698 63.200 -0.010 0.000 0.781 243 S HN 0.406 nan 8.310 nan 0.000 0.521 244 G N 1.928 110.676 108.800 -0.087 0.000 2.159 244 G HA2 -0.348 3.608 3.960 -0.007 0.000 0.256 244 G HA3 -0.348 3.608 3.960 -0.007 0.000 0.256 244 G C 0.669 175.552 174.900 -0.029 0.000 0.977 244 G CA 0.560 45.600 45.100 -0.099 0.000 0.652 244 G HN 0.578 nan 8.290 nan 0.000 0.531 245 K N 0.018 120.420 120.400 0.004 0.000 2.103 245 K HA 0.129 4.445 4.320 -0.007 0.000 0.207 245 K C 1.422 178.066 176.600 0.074 0.000 1.048 245 K CA 1.808 58.118 56.287 0.039 0.000 0.930 245 K CB -0.151 32.382 32.500 0.054 0.000 0.716 245 K HN 1.033 nan 8.250 nan 0.000 0.444 246 V N -4.238 115.740 119.914 0.107 0.000 3.046 246 V HA 0.635 4.751 4.120 -0.007 0.000 0.316 246 V C 0.366 176.546 176.094 0.143 0.000 1.104 246 V CA -0.320 62.076 62.300 0.159 0.000 1.006 246 V CB 1.596 33.579 31.823 0.267 0.000 1.058 246 V HN -0.027 nan 8.190 nan 0.000 0.440 247 A N 2.561 125.489 122.820 0.180 0.000 2.169 247 A HA 0.618 4.934 4.320 -0.007 0.000 0.210 247 A C 0.731 178.570 177.584 0.425 0.000 1.168 247 A CA 0.405 52.561 52.037 0.197 0.000 0.813 247 A CB -0.188 18.906 19.000 0.157 0.000 0.861 247 A HN 0.850 nan 8.150 nan 0.000 0.481 248 M N -0.471 119.423 119.600 0.489 0.000 2.531 248 M HA 0.619 5.095 4.480 -0.007 0.000 0.286 248 M C -0.886 175.638 176.300 0.374 0.000 1.232 248 M CA -0.383 55.217 55.300 0.501 0.000 0.877 248 M CB 2.444 35.233 32.600 0.316 0.000 1.726 248 M HN 0.426 nan 8.290 nan 0.000 0.463 249 M N -0.018 119.653 119.600 0.118 0.000 2.721 249 M HA 0.804 5.280 4.480 -0.007 0.000 0.271 249 M C -1.907 174.383 176.300 -0.016 0.000 1.259 249 M CA -0.992 54.314 55.300 0.010 0.000 0.835 249 M CB 2.058 34.517 32.600 -0.235 0.000 1.689 249 M HN 0.342 nan 8.290 nan 0.000 0.470 250 V N 2.181 122.161 119.914 0.110 0.000 2.435 250 V HA 0.699 4.814 4.120 -0.007 0.000 0.290 250 V C -0.453 175.759 176.094 0.197 0.000 1.030 250 V CA -0.227 62.161 62.300 0.146 0.000 0.881 250 V CB 1.445 33.394 31.823 0.211 0.000 0.983 250 V HN 0.897 nan 8.190 nan 0.000 0.445 251 N N 1.560 120.232 118.700 -0.047 0.000 3.179 251 N HA 0.574 5.310 4.740 -0.007 0.000 0.250 251 N C -0.443 174.977 175.510 -0.150 0.000 1.507 251 N CA 0.145 53.122 53.050 -0.121 0.000 0.883 251 N CB 2.312 40.320 38.487 -0.799 0.000 1.435 251 N HN 0.762 nan 8.380 nan 0.000 0.532 252 G N -0.211 108.167 108.800 -0.703 0.000 2.932 252 G HA2 0.515 4.471 3.960 -0.007 0.000 0.283 252 G HA3 0.515 4.471 3.960 -0.007 0.000 0.283 252 G C -2.050 172.188 174.900 -1.104 0.000 1.336 252 G CA -1.125 43.192 45.100 -1.306 0.000 1.056 252 G HN 0.329 nan 8.290 nan 0.000 0.522 253 P HA -0.092 nan 4.420 nan 0.000 0.218 253 P C 1.309 178.452 177.300 -0.261 0.000 1.148 253 P CA 1.461 64.101 63.100 -0.766 0.000 0.822 253 P CB -0.006 31.242 31.700 -0.753 0.000 0.784 254 W N -0.523 120.793 121.300 0.027 0.000 2.538 254 W HA 0.121 4.777 4.660 -0.008 0.000 0.254 254 W C 1.673 178.306 176.519 0.190 0.000 1.249 254 W CA 0.788 58.173 57.345 0.066 0.000 1.253 254 W CB -1.747 27.706 29.460 -0.012 0.000 1.130 254 W HN -0.126 nan 8.180 nan 0.000 0.618 255 A N 0.722 123.553 122.820 0.018 0.000 2.147 255 A HA 0.097 4.413 4.320 -0.007 0.000 0.211 255 A C 1.895 179.594 177.584 0.193 0.000 1.160 255 A CA 0.575 52.744 52.037 0.220 0.000 0.781 255 A CB -0.461 18.529 19.000 -0.016 0.000 0.842 255 A HN 0.253 nan 8.150 nan 0.000 0.475 256 I N 0.558 121.242 120.570 0.191 0.000 2.163 256 I HA -0.194 3.971 4.170 -0.007 0.000 0.243 256 I C 2.276 178.465 176.117 0.120 0.000 1.085 256 I CA 1.415 62.801 61.300 0.143 0.000 1.347 256 I CB -1.084 36.988 38.000 0.119 0.000 1.044 256 I HN 0.345 nan 8.210 nan 0.000 0.408 257 E N 0.409 120.694 120.200 0.142 0.000 2.077 257 E HA -0.246 4.100 4.350 -0.007 0.000 0.193 257 E C 1.810 178.487 176.600 0.129 0.000 0.989 257 E CA 1.306 57.785 56.400 0.131 0.000 0.800 257 E CB -0.397 29.381 29.700 0.129 0.000 0.746 257 E HN 0.480 nan 8.360 nan 0.000 0.452 258 D N 0.343 120.834 120.400 0.153 0.000 2.117 258 D HA -0.119 4.516 4.640 -0.007 0.000 0.197 258 D C 1.962 178.321 176.300 0.099 0.000 0.987 258 D CA 0.786 54.871 54.000 0.142 0.000 0.829 258 D CB 0.111 41.030 40.800 0.198 0.000 0.961 258 D HN -0.067 nan 8.370 nan 0.000 0.460 259 V N 0.489 120.444 119.914 0.068 0.000 2.343 259 V HA -0.215 3.901 4.120 -0.007 0.000 0.247 259 V C 2.307 178.416 176.094 0.026 0.000 1.051 259 V CA 1.725 64.023 62.300 -0.002 0.000 1.036 259 V CB -0.416 31.358 31.823 -0.082 0.000 0.654 259 V HN 0.247 nan 8.190 nan 0.000 0.451 260 K N 0.169 120.608 120.400 0.066 0.000 2.360 260 K HA -0.029 4.287 4.320 -0.007 0.000 0.201 260 K C 1.873 178.565 176.600 0.153 0.000 1.046 260 K CA 1.132 57.498 56.287 0.133 0.000 0.945 260 K CB -0.224 32.350 32.500 0.123 0.000 0.750 260 K HN 0.497 nan 8.250 nan 0.000 0.464 261 A N 1.296 124.195 122.820 0.132 0.000 2.251 261 A HA 0.140 4.456 4.320 -0.007 0.000 0.209 261 A C 1.030 178.692 177.584 0.131 0.000 1.187 261 A CA 0.148 52.256 52.037 0.119 0.000 0.823 261 A CB -0.056 19.004 19.000 0.101 0.000 0.846 261 A HN 0.254 nan 8.150 nan 0.000 0.486 262 G N -2.120 106.793 108.800 0.189 0.000 2.503 262 G HA2 0.434 4.390 3.960 -0.007 0.000 0.257 262 G HA3 0.434 4.390 3.960 -0.007 0.000 0.257 262 G C 1.032 176.037 174.900 0.175 0.000 1.214 262 G CA 0.090 45.318 45.100 0.213 0.000 0.839 262 G HN 0.485 nan 8.290 nan 0.000 0.559 263 A N 1.176 124.048 122.820 0.088 0.000 2.019 263 A HA -0.016 4.300 4.320 -0.007 0.000 0.219 263 A C 2.211 179.750 177.584 -0.076 0.000 1.164 263 A CA 0.915 52.958 52.037 0.011 0.000 0.644 263 A CB -0.109 18.886 19.000 -0.008 0.000 0.805 263 A HN 0.606 nan 8.150 nan 0.000 0.449 264 R N -1.984 118.409 120.500 -0.179 0.000 2.334 264 R HA 0.199 4.535 4.340 -0.007 0.000 0.220 264 R C -0.515 175.231 176.300 -0.924 0.000 0.917 264 R CA 0.102 55.876 56.100 -0.544 0.000 1.073 264 R CB 0.058 29.946 30.300 -0.686 0.000 1.056 264 R HN 0.540 nan 8.270 nan 0.000 0.506 265 F N -0.703 119.231 119.950 -0.027 0.000 2.814 265 F HA 0.303 4.825 4.527 -0.007 0.000 0.326 265 F C 1.160 176.973 175.800 0.021 0.000 1.159 265 F CA -0.599 57.403 58.000 0.003 0.000 1.234 265 F CB 0.510 39.528 39.000 0.029 0.000 1.016 265 F HN -0.241 nan 8.300 nan 0.000 0.510 266 K N 0.075 120.518 120.400 0.072 0.000 2.089 266 K HA -0.206 4.109 4.320 -0.007 0.000 0.210 266 K C 0.550 177.191 176.600 0.070 0.000 1.048 266 K CA 1.576 57.900 56.287 0.061 0.000 0.926 266 K CB -0.097 32.413 32.500 0.017 0.000 0.714 266 K HN 0.098 nan 8.250 nan 0.000 0.448 267 D N -0.412 120.019 120.400 0.052 0.000 2.380 267 D HA 0.161 4.796 4.640 -0.007 0.000 0.230 267 D C 0.453 176.831 176.300 0.131 0.000 1.154 267 D CA -0.144 53.895 54.000 0.065 0.000 0.859 267 D CB 1.348 42.164 40.800 0.027 0.000 1.045 267 D HN 0.145 nan 8.370 nan 0.000 0.495 268 A N 3.246 126.156 122.820 0.150 0.000 2.076 268 A HA -0.034 4.281 4.320 -0.007 0.000 0.220 268 A C 1.994 179.697 177.584 0.199 0.000 1.160 268 A CA 1.411 53.569 52.037 0.202 0.000 0.653 268 A CB -0.525 18.579 19.000 0.172 0.000 0.801 268 A HN 0.619 nan 8.150 nan 0.000 0.455 269 G N -0.486 108.393 108.800 0.131 0.000 2.708 269 G HA2 -0.199 3.756 3.960 -0.007 0.000 0.210 269 G HA3 -0.199 3.756 3.960 -0.007 0.000 0.210 269 G C 1.153 176.121 174.900 0.113 0.000 1.141 269 G CA 0.936 46.097 45.100 0.102 0.000 0.788 269 G HN 0.587 nan 8.290 nan 0.000 0.531 270 N N -0.565 118.227 118.700 0.154 0.000 2.412 270 N HA 0.067 4.803 4.740 -0.007 0.000 0.184 270 N C 0.338 176.025 175.510 0.296 0.000 1.101 270 N CA -0.269 52.871 53.050 0.149 0.000 0.881 270 N CB -0.015 38.469 38.487 -0.006 0.000 0.969 270 N HN 0.226 nan 8.380 nan 0.000 0.459 271 L N 0.573 121.969 121.223 0.287 0.000 2.275 271 L HA 0.656 4.992 4.340 -0.007 0.000 0.288 271 L C 0.262 177.042 176.870 -0.150 0.000 1.046 271 L CA -0.518 54.371 54.840 0.083 0.000 0.805 271 L CB 1.019 43.014 42.059 -0.108 0.000 1.193 271 L HN 0.008 nan 8.230 nan 0.000 0.426 272 G N 4.109 112.545 108.800 -0.606 0.000 2.453 272 G HA2 0.664 4.620 3.960 -0.007 0.000 0.323 272 G HA3 0.664 4.620 3.960 -0.007 0.000 0.323 272 G C -1.723 172.573 174.900 -1.006 0.000 1.198 272 G CA -0.536 43.965 45.100 -0.998 0.000 0.959 272 G HN 0.527 nan 8.290 nan 0.000 0.482 273 V N 0.233 119.835 119.914 -0.520 0.000 2.638 273 V HA 0.822 4.937 4.120 -0.007 0.000 0.306 273 V C 0.132 176.165 176.094 -0.102 0.000 1.052 273 V CA -0.519 61.482 62.300 -0.498 0.000 0.885 273 V CB 1.214 32.433 31.823 -1.008 0.000 0.999 273 V HN 1.260 nan 8.190 nan 0.000 0.424 274 A N 5.896 128.717 122.820 0.002 0.000 2.485 274 A HA 1.050 5.366 4.320 -0.007 0.000 0.292 274 A C -3.092 174.475 177.584 -0.028 0.000 1.147 274 A CA -2.014 50.045 52.037 0.037 0.000 0.750 274 A CB 1.987 21.049 19.000 0.103 0.000 1.331 274 A HN 0.601 nan 8.150 nan 0.000 0.419 275 P HA 0.254 nan 4.420 nan 0.000 0.270 275 P C 0.175 177.464 177.300 -0.018 0.000 1.223 275 P CA -0.096 62.990 63.100 -0.023 0.000 0.785 275 P CB 0.280 31.965 31.700 -0.024 0.000 0.923 276 V N -0.102 119.793 119.914 -0.031 0.000 2.901 276 V HA 0.177 4.293 4.120 -0.007 0.000 0.307 276 V C -2.089 173.973 176.094 -0.054 0.000 1.084 276 V CA -1.306 60.961 62.300 -0.056 0.000 1.184 276 V CB -0.933 30.818 31.823 -0.121 0.000 0.941 276 V HN 0.460 nan 8.190 nan 0.000 0.493 277 P HA 0.304 nan 4.420 nan 0.000 0.271 277 P C -0.050 177.226 177.300 -0.041 0.000 1.218 277 P CA 0.082 63.164 63.100 -0.031 0.000 0.780 277 P CB 0.695 32.396 31.700 0.002 0.000 0.901 278 A N 2.594 125.400 122.820 -0.023 0.000 2.448 278 A HA 0.492 4.808 4.320 -0.007 0.000 0.239 278 A C 0.986 178.570 177.584 -0.001 0.000 1.080 278 A CA 0.595 52.622 52.037 -0.016 0.000 0.779 278 A CB -0.614 18.380 19.000 -0.011 0.000 1.026 278 A HN 0.653 nan 8.150 nan 0.000 0.499 279 G N -1.088 107.714 108.800 0.003 0.000 2.890 279 G HA2 0.407 4.363 3.960 -0.007 0.000 0.189 279 G HA3 0.407 4.363 3.960 -0.007 0.000 0.189 279 G C 1.179 176.087 174.900 0.013 0.000 1.342 279 G CA 0.573 45.685 45.100 0.020 0.000 1.026 279 G HN 1.399 nan 8.290 nan 0.000 0.579 280 S N -1.659 114.050 115.700 0.014 0.000 2.481 280 S HA 0.305 4.771 4.470 -0.007 0.000 0.231 280 S C 1.355 175.959 174.600 0.007 0.000 0.996 280 S CA 1.402 59.608 58.200 0.011 0.000 0.942 280 S CB 0.177 63.385 63.200 0.012 0.000 0.768 280 S HN 1.446 nan 8.310 nan 0.000 0.520 281 A N -0.478 122.345 122.820 0.006 0.000 2.538 281 A HA 0.724 5.040 4.320 -0.007 0.000 0.276 281 A C 0.503 178.089 177.584 0.003 0.000 0.908 281 A CA -0.039 52.001 52.037 0.005 0.000 1.042 281 A CB 0.181 19.185 19.000 0.008 0.000 1.218 281 A HN 1.087 nan 8.150 nan 0.000 0.517 282 G N -0.820 107.980 108.800 0.001 0.000 2.322 282 G HA2 0.503 4.459 3.960 -0.007 0.000 0.295 282 G HA3 0.503 4.459 3.960 -0.007 0.000 0.295 282 G C -1.750 173.147 174.900 -0.005 0.000 1.369 282 G CA -0.104 44.995 45.100 -0.001 0.000 0.821 282 G HN 0.554 nan 8.290 nan 0.000 0.536 283 Q N -0.670 119.123 119.800 -0.011 0.000 2.313 283 Q HA 0.578 4.913 4.340 -0.007 0.000 0.255 283 Q C -0.715 175.270 176.000 -0.025 0.000 0.944 283 Q CA -0.254 55.538 55.803 -0.018 0.000 0.881 283 Q CB 1.827 30.549 28.738 -0.025 0.000 1.375 283 Q HN 1.851 nan 8.270 nan 0.000 0.422 284 G N 1.116 109.915 108.800 -0.002 0.000 2.579 284 G HA2 0.541 4.496 3.960 -0.007 0.000 0.292 284 G HA3 0.541 4.496 3.960 -0.007 0.000 0.292 284 G C -1.526 173.420 174.900 0.077 0.000 1.484 284 G CA -0.220 44.867 45.100 -0.023 0.000 0.813 284 G HN 0.659 nan 8.290 nan 0.000 0.515 285 S N 0.634 116.349 115.700 0.026 0.000 2.568 285 S HA 0.880 5.346 4.470 -0.007 0.000 0.293 285 S C -2.997 171.634 174.600 0.052 0.000 1.089 285 S CA -1.561 56.656 58.200 0.029 0.000 0.945 285 S CB 3.093 66.268 63.200 -0.042 0.000 1.077 285 S HN 0.610 nan 8.310 nan 0.000 0.485 286 P HA 0.162 nan 4.420 nan 0.000 0.274 286 P C -1.177 176.149 177.300 0.043 0.000 1.237 286 P CA -0.335 62.773 63.100 0.013 0.000 0.793 286 P CB 0.504 31.961 31.700 -0.405 0.000 0.977 287 Q N 0.741 120.625 119.800 0.139 0.000 2.290 287 Q HA 0.567 4.903 4.340 -0.007 0.000 0.259 287 Q C -0.331 175.814 176.000 0.242 0.000 0.941 287 Q CA -0.594 55.317 55.803 0.180 0.000 0.912 287 Q CB 0.886 29.738 28.738 0.189 0.000 1.244 287 Q HN 0.649 nan 8.270 nan 0.000 0.441 288 G N 1.244 110.155 108.800 0.186 0.000 3.108 288 G HA2 0.877 4.833 3.960 -0.007 0.000 0.268 288 G HA3 0.877 4.833 3.960 -0.007 0.000 0.268 288 G C -0.435 174.442 174.900 -0.038 0.000 1.361 288 G CA -0.295 44.829 45.100 0.040 0.000 1.047 288 G HN 1.005 nan 8.290 nan 0.000 0.540 289 G N -2.400 106.262 108.800 -0.230 0.000 2.316 289 G HA2 0.264 4.220 3.960 -0.007 0.000 0.349 289 G HA3 0.264 4.220 3.960 -0.007 0.000 0.349 289 G C -1.939 172.647 174.900 -0.522 0.000 1.274 289 G CA -0.624 44.362 45.100 -0.190 0.000 1.018 289 G HN 0.879 nan 8.290 nan 0.000 0.486 290 W N 0.343 121.587 121.300 -0.093 0.000 3.032 290 W HA 0.730 5.386 4.660 -0.006 0.000 0.335 290 W C -0.163 176.309 176.519 -0.078 0.000 1.154 290 W CA -0.678 56.592 57.345 -0.125 0.000 1.204 290 W CB 2.296 31.685 29.460 -0.118 0.000 1.416 290 W HN 0.673 nan 8.180 nan 0.000 0.521 291 N N 1.029 119.827 118.700 0.163 0.000 2.653 291 N HA 0.725 5.461 4.740 -0.007 0.000 0.294 291 N C -1.644 173.958 175.510 0.153 0.000 1.305 291 N CA -0.832 52.272 53.050 0.090 0.000 0.827 291 N CB 1.387 39.875 38.487 0.002 0.000 1.415 291 N HN 0.262 nan 8.380 nan 0.000 0.546 292 L N 0.343 121.626 121.223 0.101 0.000 2.385 292 L HA 0.567 4.903 4.340 -0.007 0.000 0.273 292 L C -0.088 176.859 176.870 0.129 0.000 0.990 292 L CA -0.545 54.373 54.840 0.131 0.000 0.821 292 L CB 1.821 43.915 42.059 0.058 0.000 1.279 292 L HN 0.629 nan 8.230 nan 0.000 0.412 293 S N 1.561 117.362 115.700 0.168 0.000 2.634 293 S HA 0.845 5.311 4.470 -0.007 0.000 0.296 293 S C -0.784 173.922 174.600 0.176 0.000 1.104 293 S CA -0.835 57.473 58.200 0.180 0.000 0.920 293 S CB 2.190 65.520 63.200 0.217 0.000 1.111 293 S HN 0.191 nan 8.310 nan 0.000 0.493 294 V N 2.767 122.805 119.914 0.207 0.000 2.435 294 V HA 0.358 4.474 4.120 -0.007 0.000 0.290 294 V C -0.689 175.558 176.094 0.254 0.000 1.030 294 V CA -0.799 61.619 62.300 0.196 0.000 0.881 294 V CB 1.010 32.952 31.823 0.198 0.000 0.983 294 V HN 0.892 nan 8.190 nan 0.000 0.445 295 Y N 4.277 124.640 120.300 0.105 0.000 2.620 295 Y HA 0.306 4.851 4.550 -0.007 0.000 0.330 295 Y C 1.276 177.241 175.900 0.108 0.000 1.186 295 Y CA -0.069 58.122 58.100 0.152 0.000 1.467 295 Y CB 1.012 39.517 38.460 0.075 0.000 1.262 295 Y HN 0.755 nan 8.280 nan 0.000 0.550 296 A N 4.496 127.185 122.820 -0.219 0.000 1.940 296 A HA -0.110 4.206 4.320 -0.007 0.000 0.219 296 A C 2.020 179.258 177.584 -0.576 0.000 1.176 296 A CA 1.725 53.603 52.037 -0.264 0.000 0.631 296 A CB -1.208 17.758 19.000 -0.057 0.000 0.814 296 A HN 1.073 nan 8.150 nan 0.000 0.446 297 G N -0.771 107.175 108.800 -1.423 0.000 3.233 297 G HA2 0.296 4.252 3.960 -0.007 0.000 0.227 297 G HA3 0.296 4.252 3.960 -0.007 0.000 0.227 297 G C 0.553 175.117 174.900 -0.560 0.000 1.175 297 G CA 0.646 45.185 45.100 -0.935 0.000 0.781 297 G HN 0.482 nan 8.290 nan 0.000 0.542 298 S N 0.300 115.729 115.700 -0.450 0.000 2.552 298 S HA 0.118 4.583 4.470 -0.007 0.000 0.289 298 S C 1.291 175.827 174.600 -0.106 0.000 1.304 298 S CA -0.134 58.008 58.200 -0.097 0.000 1.063 298 S CB 0.608 63.767 63.200 -0.068 0.000 0.848 298 S HN 0.176 nan 8.310 nan 0.000 0.499 299 K N 3.051 123.416 120.400 -0.058 0.000 2.458 299 K HA 0.156 4.471 4.320 -0.007 0.000 0.194 299 K C 0.164 176.721 176.600 -0.072 0.000 1.024 299 K CA 0.117 56.368 56.287 -0.060 0.000 1.108 299 K CB -0.433 32.046 32.500 -0.036 0.000 0.846 299 K HN 0.510 nan 8.250 nan 0.000 0.518 300 N N 0.933 119.575 118.700 -0.097 0.000 2.703 300 N HA 0.171 4.906 4.740 -0.007 0.000 0.283 300 N C 0.597 175.986 175.510 -0.203 0.000 1.851 300 N CA -0.024 52.957 53.050 -0.116 0.000 0.826 300 N CB 0.058 38.494 38.487 -0.086 0.000 1.239 300 N HN -0.058 nan 8.380 nan 0.000 0.495 301 L N -0.438 120.620 121.223 -0.276 0.000 2.046 301 L HA -0.124 4.212 4.340 -0.007 0.000 0.208 301 L C 1.340 177.711 176.870 -0.831 0.000 1.077 301 L CA 1.135 55.630 54.840 -0.574 0.000 0.747 301 L CB -0.019 41.728 42.059 -0.520 0.000 0.896 301 L HN 0.238 nan 8.230 nan 0.000 0.432 302 D N 0.133 120.278 120.400 -0.425 0.000 2.117 302 D HA -0.151 4.485 4.640 -0.007 0.000 0.197 302 D C 2.213 178.452 176.300 -0.102 0.000 0.987 302 D CA 1.557 55.431 54.000 -0.209 0.000 0.829 302 D CB -0.016 40.770 40.800 -0.024 0.000 0.961 302 D HN 0.328 nan 8.370 nan 0.000 0.460 303 A N 0.546 123.312 122.820 -0.091 0.000 1.969 303 A HA -0.095 4.221 4.320 -0.007 0.000 0.218 303 A C 2.427 179.991 177.584 -0.034 0.000 1.169 303 A CA 1.407 53.445 52.037 0.002 0.000 0.635 303 A CB -0.328 18.688 19.000 0.026 0.000 0.810 303 A HN 0.124 nan 8.150 nan 0.000 0.445 304 S N -0.871 114.744 115.700 -0.141 0.000 2.383 304 S HA -0.119 4.347 4.470 -0.007 0.000 0.227 304 S C 1.805 176.432 174.600 0.045 0.000 1.026 304 S CA 1.322 59.463 58.200 -0.099 0.000 0.981 304 S CB -0.539 62.574 63.200 -0.146 0.000 0.818 304 S HN 0.643 nan 8.310 nan 0.000 0.472 305 Y N 1.844 122.166 120.300 0.037 0.000 2.128 305 Y HA -0.077 4.469 4.550 -0.007 0.000 0.284 305 Y C 2.725 178.657 175.900 0.054 0.000 1.154 305 Y CA 0.131 58.256 58.100 0.041 0.000 1.149 305 Y CB -1.367 37.114 38.460 0.036 0.000 0.976 305 Y HN 0.270 nan 8.280 nan 0.000 0.505 306 A N -0.664 122.298 122.820 0.237 0.000 1.930 306 A HA -0.182 4.134 4.320 -0.007 0.000 0.217 306 A C 2.186 179.873 177.584 0.172 0.000 1.175 306 A CA 1.263 53.443 52.037 0.239 0.000 0.627 306 A CB -1.285 17.863 19.000 0.247 0.000 0.815 306 A HN 0.428 nan 8.150 nan 0.000 0.443 307 F N 1.100 120.856 119.950 -0.325 0.000 2.146 307 F HA -0.171 4.352 4.527 -0.007 0.000 0.298 307 F C 2.336 177.992 175.800 -0.242 0.000 1.096 307 F CA 2.107 59.657 58.000 -0.750 0.000 1.275 307 F CB -0.209 38.258 39.000 -0.888 0.000 1.008 307 F HN 0.125 nan 8.300 nan 0.000 0.480 308 V N -0.804 119.078 119.914 -0.054 0.000 2.515 308 V HA -0.218 3.898 4.120 -0.007 0.000 0.250 308 V C 2.351 178.399 176.094 -0.075 0.000 1.058 308 V CA 2.110 64.353 62.300 -0.095 0.000 1.064 308 V CB -1.157 30.692 31.823 0.043 0.000 0.675 308 V HN 0.448 nan 8.190 nan 0.000 0.461 309 K N -0.280 120.134 120.400 0.023 0.000 2.026 309 K HA -0.260 4.055 4.320 -0.007 0.000 0.208 309 K C 2.271 178.904 176.600 0.055 0.000 1.048 309 K CA 2.074 58.398 56.287 0.061 0.000 0.929 309 K CB -0.589 31.983 32.500 0.120 0.000 0.713 309 K HN 0.630 nan 8.250 nan 0.000 0.439 310 Y N 1.052 121.326 120.300 -0.043 0.000 2.128 310 Y HA -0.223 4.323 4.550 -0.007 0.000 0.284 310 Y C 2.019 177.823 175.900 -0.161 0.000 1.154 310 Y CA 1.868 59.950 58.100 -0.030 0.000 1.149 310 Y CB -0.120 38.414 38.460 0.123 0.000 0.976 310 Y HN 0.055 nan 8.280 nan 0.000 0.505 311 M N 0.026 119.316 119.600 -0.516 0.000 2.296 311 M HA -0.097 4.379 4.480 -0.007 0.000 0.265 311 M C 2.097 178.217 176.300 -0.300 0.000 1.064 311 M CA 1.668 56.623 55.300 -0.575 0.000 1.109 311 M CB -1.361 30.852 32.600 -0.644 0.000 1.396 311 M HN 0.540 nan 8.290 nan 0.000 0.430 312 S N -0.584 115.009 115.700 -0.179 0.000 2.575 312 S HA 0.065 4.531 4.470 -0.007 0.000 0.215 312 S C 0.892 175.485 174.600 -0.013 0.000 0.966 312 S CA -0.181 57.995 58.200 -0.040 0.000 0.911 312 S CB -0.546 62.666 63.200 0.020 0.000 0.780 312 S HN 0.442 nan 8.310 nan 0.000 0.514 313 S N 1.002 116.644 115.700 -0.098 0.000 2.584 313 S HA 0.606 5.072 4.470 -0.007 0.000 0.270 313 S C 1.471 176.020 174.600 -0.085 0.000 1.346 313 S CA -0.259 57.898 58.200 -0.072 0.000 1.018 313 S CB 0.856 64.010 63.200 -0.077 0.000 0.899 313 S HN 0.541 nan 8.310 nan 0.000 0.542 314 A N 2.095 124.873 122.820 -0.071 0.000 1.908 314 A HA -0.150 4.166 4.320 -0.007 0.000 0.218 314 A C 2.190 179.724 177.584 -0.082 0.000 1.181 314 A CA 1.914 53.904 52.037 -0.078 0.000 0.627 314 A CB -0.954 18.005 19.000 -0.068 0.000 0.818 314 A HN 0.972 nan 8.150 nan 0.000 0.445 315 K N -0.364 119.992 120.400 -0.074 0.000 2.032 315 K HA -0.115 4.201 4.320 -0.007 0.000 0.209 315 K C 1.815 178.350 176.600 -0.109 0.000 1.048 315 K CA 1.786 58.030 56.287 -0.071 0.000 0.927 315 K CB -0.287 32.192 32.500 -0.035 0.000 0.712 315 K HN 0.245 nan 8.250 nan 0.000 0.441 316 V N 1.669 121.476 119.914 -0.178 0.000 2.427 316 V HA -0.227 3.889 4.120 -0.007 0.000 0.248 316 V C 2.369 178.377 176.094 -0.144 0.000 1.051 316 V CA 1.667 63.834 62.300 -0.220 0.000 1.048 316 V CB -0.453 31.117 31.823 -0.422 0.000 0.666 316 V HN 0.416 nan 8.190 nan 0.000 0.456 317 Q N -0.369 119.362 119.800 -0.116 0.000 2.124 317 Q HA -0.293 4.043 4.340 -0.007 0.000 0.202 317 Q C 2.346 178.279 176.000 -0.111 0.000 0.977 317 Q CA 1.925 57.676 55.803 -0.087 0.000 0.850 317 Q CB -0.184 28.512 28.738 -0.070 0.000 0.901 317 Q HN 0.720 nan 8.270 nan 0.000 0.429 318 Q N 0.925 120.657 119.800 -0.113 0.000 2.050 318 Q HA -0.224 4.112 4.340 -0.007 0.000 0.202 318 Q C 1.984 177.923 176.000 -0.102 0.000 0.980 318 Q CA 1.398 57.134 55.803 -0.110 0.000 0.840 318 Q CB 0.079 28.763 28.738 -0.090 0.000 0.898 318 Q HN 0.420 nan 8.270 nan 0.000 0.424 319 Q N -0.532 119.209 119.800 -0.098 0.000 2.135 319 Q HA -0.144 4.191 4.340 -0.007 0.000 0.204 319 Q C 2.057 177.980 176.000 -0.128 0.000 0.981 319 Q CA 1.906 57.651 55.803 -0.097 0.000 0.856 319 Q CB -0.021 28.664 28.738 -0.089 0.000 0.902 319 Q HN 0.415 nan 8.270 nan 0.000 0.425 320 T N 0.303 114.766 114.554 -0.152 0.000 2.708 320 T HA -0.138 4.208 4.350 -0.007 0.000 0.266 320 T C 1.946 176.561 174.700 -0.141 0.000 1.037 320 T CA 1.724 63.703 62.100 -0.201 0.000 1.146 320 T CB -0.401 68.364 68.868 -0.172 0.000 0.865 320 T HN 0.337 nan 8.240 nan 0.000 0.435 321 T N 2.069 116.556 114.554 -0.111 0.000 2.708 321 T HA -0.087 4.258 4.350 -0.007 0.000 0.266 321 T C 1.954 176.609 174.700 -0.075 0.000 1.037 321 T CA 1.218 63.265 62.100 -0.089 0.000 1.146 321 T CB -0.290 68.509 68.868 -0.114 0.000 0.865 321 T HN 0.531 nan 8.240 nan 0.000 0.435 322 E N 0.786 120.938 120.200 -0.079 0.000 2.110 322 E HA -0.111 4.234 4.350 -0.007 0.000 0.193 322 E C 2.237 178.803 176.600 -0.057 0.000 0.988 322 E CA 0.990 57.354 56.400 -0.061 0.000 0.804 322 E CB -0.011 29.654 29.700 -0.058 0.000 0.745 322 E HN 0.448 nan 8.360 nan 0.000 0.458 323 K N -0.286 120.067 120.400 -0.078 0.000 2.242 323 K HA 0.111 4.427 4.320 -0.007 0.000 0.200 323 K C 1.658 178.216 176.600 -0.071 0.000 1.050 323 K CA 0.554 56.795 56.287 -0.077 0.000 0.981 323 K CB 0.503 32.941 32.500 -0.103 0.000 0.795 323 K HN 0.061 nan 8.250 nan 0.000 0.477 324 L N -0.621 120.552 121.223 -0.084 0.000 2.993 324 L HA 0.193 4.528 4.340 -0.007 0.000 0.264 324 L C 0.058 176.915 176.870 -0.021 0.000 1.154 324 L CA -0.141 54.661 54.840 -0.062 0.000 0.972 324 L CB 0.716 42.706 42.059 -0.115 0.000 1.373 324 L HN -0.060 nan 8.230 nan 0.000 0.564 325 S N 0.980 116.666 115.700 -0.023 0.000 3.561 325 S HA -0.154 4.312 4.470 -0.007 0.000 0.318 325 S C 0.356 174.966 174.600 0.017 0.000 1.181 325 S CA 0.441 58.644 58.200 0.005 0.000 0.916 325 S CB -1.792 61.428 63.200 0.034 0.000 0.966 325 S HN 0.270 nan 8.310 nan 0.000 0.550 326 L N 0.935 122.162 121.223 0.007 0.000 2.417 326 L HA 0.401 4.737 4.340 -0.007 0.000 0.268 326 L C 0.686 177.572 176.870 0.027 0.000 1.158 326 L CA -0.371 54.491 54.840 0.038 0.000 0.819 326 L CB 0.383 42.486 42.059 0.074 0.000 1.112 326 L HN 0.207 nan 8.230 nan 0.000 0.458 327 L N 4.240 125.499 121.223 0.060 0.000 2.290 327 L HA 0.355 4.691 4.340 -0.007 0.000 0.284 327 L C -2.048 174.862 176.870 0.065 0.000 1.078 327 L CA -1.904 52.984 54.840 0.080 0.000 0.815 327 L CB 0.743 42.904 42.059 0.169 0.000 1.162 327 L HN 0.340 nan 8.230 nan 0.000 0.435 328 P HA 0.101 nan 4.420 nan 0.000 0.274 328 P C 0.409 177.794 177.300 0.143 0.000 1.246 328 P CA -0.415 62.645 63.100 -0.066 0.000 0.795 328 P CB 0.756 32.267 31.700 -0.316 0.000 1.006 329 T N -2.709 111.949 114.554 0.174 0.000 3.037 329 T HA 0.157 4.502 4.350 -0.007 0.000 0.251 329 T C 0.749 175.610 174.700 0.268 0.000 1.079 329 T CA 0.037 62.300 62.100 0.272 0.000 1.067 329 T CB -0.095 68.951 68.868 0.297 0.000 0.948 329 T HN 0.209 nan 8.240 nan 0.000 0.496 330 R N 2.469 123.044 120.500 0.126 0.000 2.234 330 R HA 0.314 4.650 4.340 -0.007 0.000 0.324 330 R C 1.824 178.191 176.300 0.112 0.000 1.054 330 R CA 0.326 56.406 56.100 -0.033 0.000 0.912 330 R CB 1.018 31.226 30.300 -0.153 0.000 1.030 330 R HN 0.443 nan 8.270 nan 0.000 0.455 331 T N -1.465 113.150 114.554 0.102 0.000 2.833 331 T HA -0.211 4.135 4.350 -0.007 0.000 0.269 331 T C 1.972 176.762 174.700 0.150 0.000 1.054 331 T CA 1.658 63.860 62.100 0.170 0.000 1.135 331 T CB -0.149 68.756 68.868 0.062 0.000 0.869 331 T HN 0.576 nan 8.240 nan 0.000 0.466 332 S N 1.255 116.983 115.700 0.047 0.000 2.399 332 S HA -0.069 4.397 4.470 -0.007 0.000 0.231 332 S C 2.027 176.637 174.600 0.017 0.000 1.022 332 S CA 1.030 59.242 58.200 0.020 0.000 0.983 332 S CB -1.063 62.124 63.200 -0.022 0.000 0.803 332 S HN 0.410 nan 8.310 nan 0.000 0.480 333 V N 0.456 120.359 119.914 -0.018 0.000 2.667 333 V HA -0.081 4.035 4.120 -0.007 0.000 0.252 333 V C 2.058 178.076 176.094 -0.127 0.000 1.065 333 V CA 1.365 63.602 62.300 -0.105 0.000 1.083 333 V CB -1.155 30.556 31.823 -0.186 0.000 0.692 333 V HN 0.506 nan 8.190 nan 0.000 0.468 334 Y N 0.646 120.940 120.300 -0.011 0.000 2.497 334 Y HA -0.120 4.426 4.550 -0.007 0.000 0.292 334 Y C 2.385 178.279 175.900 -0.009 0.000 1.137 334 Y CA 1.140 59.237 58.100 -0.005 0.000 1.285 334 Y CB -0.205 38.257 38.460 0.003 0.000 0.991 334 Y HN 0.366 nan 8.280 nan 0.000 0.556 335 E N -0.437 119.829 120.200 0.110 0.000 2.478 335 E HA 0.022 4.367 4.350 -0.007 0.000 0.194 335 E C 0.004 176.617 176.600 0.022 0.000 1.045 335 E CA -0.039 56.396 56.400 0.058 0.000 0.868 335 E CB 0.277 30.002 29.700 0.041 0.000 0.885 335 E HN 0.029 nan 8.360 nan 0.000 0.505 336 V N 2.869 122.783 119.914 0.000 0.000 2.521 336 V HA -0.033 4.083 4.120 -0.007 0.000 0.286 336 V C -1.472 174.614 176.094 -0.013 0.000 1.034 336 V CA -0.737 61.552 62.300 -0.017 0.000 1.045 336 V CB 0.909 32.707 31.823 -0.041 0.000 0.974 336 V HN 0.015 nan 8.190 nan 0.000 0.480 337 P HA -0.161 nan 4.420 nan 0.000 0.216 337 P C 1.767 179.058 177.300 -0.016 0.000 1.153 337 P CA 1.742 64.836 63.100 -0.009 0.000 0.858 337 P CB 0.094 31.788 31.700 -0.010 0.000 0.789 338 S N -1.961 113.725 115.700 -0.024 0.000 2.481 338 S HA -0.054 4.412 4.470 -0.007 0.000 0.231 338 S C 1.818 176.396 174.600 -0.036 0.000 0.996 338 S CA 0.869 59.051 58.200 -0.029 0.000 0.942 338 S CB -1.349 61.831 63.200 -0.033 0.000 0.768 338 S HN -0.034 nan 8.310 nan 0.000 0.520 339 V N 1.804 121.693 119.914 -0.042 0.000 2.426 339 V HA 0.145 4.261 4.120 -0.007 0.000 0.242 339 V C 3.026 179.114 176.094 -0.010 0.000 1.036 339 V CA 1.177 63.441 62.300 -0.059 0.000 1.044 339 V CB -1.242 30.508 31.823 -0.122 0.000 0.688 339 V HN 0.580 nan 8.190 nan 0.000 0.462 340 A N 1.467 124.297 122.820 0.017 0.000 1.978 340 A HA -0.241 4.074 4.320 -0.007 0.000 0.220 340 A C 1.738 179.333 177.584 0.018 0.000 1.170 340 A CA 2.100 54.167 52.037 0.049 0.000 0.636 340 A CB -0.569 18.455 19.000 0.040 0.000 0.810 340 A HN 0.740 nan 8.150 nan 0.000 0.448 341 D N -1.066 119.330 120.400 -0.007 0.000 2.340 341 D HA -0.009 4.626 4.640 -0.007 0.000 0.217 341 D C 0.324 176.599 176.300 -0.042 0.000 1.081 341 D CA -0.472 53.511 54.000 -0.029 0.000 0.842 341 D CB -0.802 39.980 40.800 -0.030 0.000 0.934 341 D HN 0.340 nan 8.370 nan 0.000 0.511 342 N N 1.642 120.325 118.700 -0.028 0.000 2.492 342 N HA -0.108 4.628 4.740 -0.007 0.000 0.262 342 N C 0.896 176.375 175.510 -0.051 0.000 1.202 342 N CA 0.116 53.149 53.050 -0.029 0.000 0.926 342 N CB 1.157 39.636 38.487 -0.013 0.000 1.078 342 N HN 0.228 nan 8.380 nan 0.000 0.454 343 E N 3.210 123.368 120.200 -0.070 0.000 2.097 343 E HA -0.217 4.128 4.350 -0.007 0.000 0.196 343 E C 1.442 177.981 176.600 -0.100 0.000 1.000 343 E CA 1.413 57.711 56.400 -0.169 0.000 0.804 343 E CB 0.124 29.766 29.700 -0.096 0.000 0.740 343 E HN 0.625 nan 8.360 nan 0.000 0.454 344 M N 0.172 119.835 119.600 0.105 0.000 2.132 344 M HA -0.108 4.368 4.480 -0.007 0.000 0.263 344 M C 2.404 178.884 176.300 0.301 0.000 1.065 344 M CA 0.828 56.303 55.300 0.293 0.000 1.122 344 M CB -0.730 31.988 32.600 0.198 0.000 1.365 344 M HN 0.109 nan 8.290 nan 0.000 0.411 345 V N 0.554 120.572 119.914 0.172 0.000 2.343 345 V HA -0.276 3.840 4.120 -0.007 0.000 0.247 345 V C 2.368 178.549 176.094 0.146 0.000 1.051 345 V CA 1.624 64.049 62.300 0.209 0.000 1.036 345 V CB -0.704 31.221 31.823 0.169 0.000 0.654 345 V HN 0.468 nan 8.190 nan 0.000 0.451 346 K N -0.805 119.606 120.400 0.018 0.000 2.057 346 K HA -0.143 4.173 4.320 -0.007 0.000 0.207 346 K C 2.075 178.636 176.600 -0.066 0.000 1.049 346 K CA 1.578 57.817 56.287 -0.079 0.000 0.931 346 K CB -0.310 32.056 32.500 -0.223 0.000 0.714 346 K HN 0.338 nan 8.250 nan 0.000 0.440 347 F N -0.385 119.533 119.950 -0.052 0.000 2.146 347 F HA -0.090 4.433 4.527 -0.007 0.000 0.298 347 F C 1.753 177.299 175.800 -0.423 0.000 1.096 347 F CA 1.203 59.039 58.000 -0.272 0.000 1.275 347 F CB -0.244 38.556 39.000 -0.333 0.000 1.008 347 F HN -0.066 nan 8.300 nan 0.000 0.480 348 F N -1.324 118.706 119.950 0.133 0.000 2.724 348 F HA 0.158 4.680 4.527 -0.008 0.000 0.306 348 F C 1.981 177.806 175.800 0.042 0.000 1.100 348 F CA -0.105 57.934 58.000 0.065 0.000 1.255 348 F CB -0.135 38.902 39.000 0.062 0.000 1.072 348 F HN -0.310 nan 8.300 nan 0.000 0.589 349 K N 1.738 122.241 120.400 0.172 0.000 2.063 349 K HA -0.085 4.231 4.320 -0.007 0.000 0.208 349 K C -1.051 175.543 176.600 -0.010 0.000 1.048 349 K CA 1.738 58.056 56.287 0.050 0.000 0.928 349 K CB -1.494 30.988 32.500 -0.030 0.000 0.713 349 K HN 0.053 nan 8.250 nan 0.000 0.442 350 P HA -0.104 nan 4.420 nan 0.000 0.216 350 P C 0.803 178.096 177.300 -0.012 0.000 1.150 350 P CA 1.795 64.880 63.100 -0.026 0.000 0.837 350 P CB -0.105 31.579 31.700 -0.026 0.000 0.786 351 A N -0.596 122.229 122.820 0.008 0.000 1.898 351 A HA -0.145 4.171 4.320 -0.007 0.000 0.216 351 A C 2.322 179.942 177.584 0.061 0.000 1.181 351 A CA 1.631 53.689 52.037 0.036 0.000 0.620 351 A CB -1.699 17.345 19.000 0.073 0.000 0.819 351 A HN 0.027 nan 8.150 nan 0.000 0.442 352 V N 0.845 120.813 119.914 0.089 0.000 2.469 352 V HA -0.240 3.876 4.120 -0.007 0.000 0.251 352 V C 1.833 177.931 176.094 0.008 0.000 1.064 352 V CA 2.251 64.590 62.300 0.066 0.000 1.066 352 V CB -0.801 31.070 31.823 0.079 0.000 0.667 352 V HN 0.492 nan 8.190 nan 0.000 0.461 353 D N -0.304 120.081 120.400 -0.024 0.000 2.350 353 D HA -0.084 4.551 4.640 -0.007 0.000 0.216 353 D C 1.902 178.182 176.300 -0.033 0.000 0.968 353 D CA 0.741 54.717 54.000 -0.041 0.000 0.894 353 D CB -0.072 40.695 40.800 -0.055 0.000 0.909 353 D HN 0.306 nan 8.370 nan 0.000 0.520 354 K N 0.318 120.703 120.400 -0.025 0.000 2.374 354 K HA 0.259 4.575 4.320 -0.007 0.000 0.196 354 K C 0.280 176.848 176.600 -0.053 0.000 1.023 354 K CA -0.194 56.070 56.287 -0.039 0.000 1.103 354 K CB 0.474 32.955 32.500 -0.033 0.000 0.848 354 K HN -0.020 nan 8.250 nan 0.000 0.528 355 A N 1.198 124.000 122.820 -0.032 0.000 2.498 355 A HA 0.262 4.578 4.320 -0.007 0.000 0.239 355 A C 0.106 177.626 177.584 -0.106 0.000 1.068 355 A CA -0.061 51.954 52.037 -0.036 0.000 0.766 355 A CB 0.382 19.396 19.000 0.024 0.000 1.003 355 A HN -0.025 nan 8.150 nan 0.000 0.497 356 V N 3.154 122.944 119.914 -0.206 0.000 2.555 356 V HA 0.219 4.335 4.120 -0.007 0.000 0.302 356 V C 0.282 176.239 176.094 -0.228 0.000 1.038 356 V CA -0.685 61.392 62.300 -0.370 0.000 0.887 356 V CB 1.570 32.773 31.823 -1.033 0.000 0.991 356 V HN 1.041 nan 8.190 nan 0.000 0.434 357 E N 3.681 123.800 120.200 -0.135 0.000 2.415 357 E HA 0.156 4.502 4.350 -0.007 0.000 0.262 357 E C -0.089 176.266 176.600 -0.408 0.000 1.038 357 E CA -0.331 56.026 56.400 -0.073 0.000 0.921 357 E CB 0.645 30.405 29.700 0.101 0.000 0.950 357 E HN 0.401 nan 8.360 nan 0.000 0.438 358 R N 2.398 122.411 120.500 -0.811 0.000 2.707 358 R HA 0.171 4.507 4.340 -0.007 0.000 0.270 358 R C -2.129 173.453 176.300 -1.197 0.000 1.083 358 R CA -1.682 53.880 56.100 -0.896 0.000 1.182 358 R CB -0.580 29.157 30.300 -0.938 0.000 1.084 358 R HN 0.396 nan 8.270 nan 0.000 0.528 359 P HA 0.043 nan 4.420 nan 0.000 0.276 359 P C -0.709 176.350 177.300 -0.401 0.000 1.243 359 P CA -0.083 62.729 63.100 -0.479 0.000 0.768 359 P CB 0.108 31.666 31.700 -0.238 0.000 0.856 360 W N 6.048 127.399 121.300 0.085 0.000 1.603 360 W HA 0.325 4.982 4.660 -0.005 0.000 0.392 360 W C 0.688 177.332 176.519 0.208 0.000 0.661 360 W CA -0.692 56.727 57.345 0.125 0.000 2.021 360 W CB -0.400 29.141 29.460 0.135 0.000 1.759 360 W HN 0.247 nan 8.180 nan 0.000 0.334 361 I N -2.060 118.684 120.570 0.290 0.000 3.002 361 I HA 0.774 4.939 4.170 -0.007 0.000 0.310 361 I C 1.168 177.380 176.117 0.158 0.000 1.087 361 I CA -1.087 60.381 61.300 0.280 0.000 1.017 361 I CB 1.587 39.672 38.000 0.140 0.000 1.226 361 I HN 0.027 nan 8.210 nan 0.000 0.443 362 A N 2.267 125.176 122.820 0.149 0.000 1.948 362 A HA -0.160 4.156 4.320 -0.007 0.000 0.220 362 A C 1.614 179.189 177.584 -0.016 0.000 1.177 362 A CA 1.976 54.016 52.037 0.006 0.000 0.636 362 A CB -0.863 18.154 19.000 0.029 0.000 0.815 362 A HN 0.888 nan 8.150 nan 0.000 0.449 363 E N -0.195 119.986 120.200 -0.032 0.000 2.437 363 E HA 0.243 4.589 4.350 -0.007 0.000 0.189 363 E C 1.672 178.205 176.600 -0.112 0.000 1.054 363 E CA 0.372 56.723 56.400 -0.082 0.000 0.874 363 E CB -0.310 29.306 29.700 -0.140 0.000 1.011 363 E HN 0.523 nan 8.360 nan 0.000 0.474 364 G N 1.689 110.448 108.800 -0.070 0.000 2.513 364 G HA2 -0.349 3.607 3.960 -0.007 0.000 0.219 364 G HA3 -0.349 3.607 3.960 -0.007 0.000 0.219 364 G C 1.550 176.418 174.900 -0.052 0.000 1.160 364 G CA 0.843 45.884 45.100 -0.098 0.000 0.767 364 G HN 0.226 nan 8.290 nan 0.000 0.571 365 N N 0.922 119.676 118.700 0.091 0.000 2.331 365 N HA 0.023 4.759 4.740 -0.007 0.000 0.180 365 N C 2.337 177.974 175.510 0.212 0.000 1.019 365 N CA 0.967 54.179 53.050 0.270 0.000 0.881 365 N CB -0.340 38.284 38.487 0.228 0.000 0.972 365 N HN 0.313 nan 8.380 nan 0.000 0.435 366 A N 0.486 123.333 122.820 0.045 0.000 2.121 366 A HA 0.012 4.328 4.320 -0.007 0.000 0.218 366 A C 2.051 179.608 177.584 -0.045 0.000 1.154 366 A CA 0.544 52.589 52.037 0.013 0.000 0.679 366 A CB -0.471 18.507 19.000 -0.036 0.000 0.795 366 A HN 0.236 nan 8.150 nan 0.000 0.458 367 L N -2.036 119.061 121.223 -0.209 0.000 2.465 367 L HA -0.056 4.280 4.340 -0.007 0.000 0.224 367 L C 1.927 178.728 176.870 -0.115 0.000 1.145 367 L CA 0.520 55.123 54.840 -0.394 0.000 0.834 367 L CB -0.438 41.179 42.059 -0.736 0.000 0.944 367 L HN 0.353 nan 8.230 nan 0.000 0.451 368 F N 0.470 120.474 119.950 0.090 0.000 2.234 368 F HA -0.129 4.394 4.527 -0.007 0.000 0.296 368 F C 2.592 178.475 175.800 0.137 0.000 1.089 368 F CA 1.102 59.187 58.000 0.141 0.000 1.343 368 F CB -0.236 38.840 39.000 0.127 0.000 1.040 368 F HN 0.036 nan 8.300 nan 0.000 0.498 369 E N 0.855 121.221 120.200 0.277 0.000 2.077 369 E HA -0.157 4.189 4.350 -0.007 0.000 0.193 369 E C -0.691 175.999 176.600 0.151 0.000 0.989 369 E CA 1.509 58.022 56.400 0.187 0.000 0.800 369 E CB -1.361 28.418 29.700 0.132 0.000 0.746 369 E HN 0.134 nan 8.360 nan 0.000 0.452 370 P HA -0.098 nan 4.420 nan 0.000 0.217 370 P C 1.164 178.504 177.300 0.067 0.000 1.150 370 P CA 1.250 64.414 63.100 0.106 0.000 0.832 370 P CB -0.029 31.757 31.700 0.144 0.000 0.787 371 I N -0.853 119.788 120.570 0.117 0.000 2.226 371 I HA -0.245 3.921 4.170 -0.007 0.000 0.245 371 I C 2.740 178.886 176.117 0.048 0.000 1.100 371 I CA 1.324 62.655 61.300 0.051 0.000 1.374 371 I CB -0.437 37.623 38.000 0.099 0.000 1.057 371 I HN -0.115 nan 8.210 nan 0.000 0.413 372 R N 1.008 121.584 120.500 0.126 0.000 2.083 372 R HA -0.236 4.099 4.340 -0.007 0.000 0.237 372 R C 2.406 178.739 176.300 0.055 0.000 1.137 372 R CA 1.812 57.981 56.100 0.115 0.000 0.951 372 R CB -0.373 30.009 30.300 0.137 0.000 0.851 372 R HN 0.225 nan 8.270 nan 0.000 0.434 373 L N 1.237 122.483 121.223 0.037 0.000 2.017 373 L HA -0.185 4.151 4.340 -0.007 0.000 0.208 373 L C 2.221 179.064 176.870 -0.044 0.000 1.073 373 L CA 1.808 56.648 54.840 0.001 0.000 0.745 373 L CB -0.487 41.571 42.059 -0.001 0.000 0.894 373 L HN 0.208 nan 8.230 nan 0.000 0.432 374 Q N -0.912 118.839 119.800 -0.083 0.000 2.119 374 Q HA -0.209 4.127 4.340 -0.007 0.000 0.201 374 Q C 2.260 178.147 176.000 -0.190 0.000 0.972 374 Q CA 2.021 57.700 55.803 -0.205 0.000 0.847 374 Q CB -0.606 27.919 28.738 -0.355 0.000 0.903 374 Q HN 0.658 nan 8.270 nan 0.000 0.433 375 M N 0.129 119.712 119.600 -0.029 0.000 2.159 375 M HA -0.116 4.360 4.480 -0.007 0.000 0.263 375 M C 1.963 178.272 176.300 0.016 0.000 1.063 375 M CA 1.698 57.026 55.300 0.047 0.000 1.110 375 M CB -0.088 32.514 32.600 0.003 0.000 1.374 375 M HN 0.143 nan 8.290 nan 0.000 0.411 376 A N 0.955 123.778 122.820 0.005 0.000 1.902 376 A HA -0.194 4.121 4.320 -0.007 0.000 0.217 376 A C 1.690 179.261 177.584 -0.022 0.000 1.181 376 A CA 2.140 54.179 52.037 0.004 0.000 0.623 376 A CB -0.942 18.064 19.000 0.010 0.000 0.818 376 A HN 0.645 nan 8.150 nan 0.000 0.443 377 N N -0.129 118.540 118.700 -0.052 0.000 2.331 377 N HA -0.061 4.674 4.740 -0.007 0.000 0.180 377 N C 1.569 177.033 175.510 -0.076 0.000 1.019 377 N CA 1.267 54.277 53.050 -0.067 0.000 0.881 377 N CB -0.439 37.996 38.487 -0.087 0.000 0.972 377 N HN 0.267 nan 8.380 nan 0.000 0.435 378 V N 1.265 121.124 119.914 -0.092 0.000 2.307 378 V HA -0.121 3.995 4.120 -0.007 0.000 0.245 378 V C 2.264 178.344 176.094 -0.024 0.000 1.045 378 V CA 1.149 63.408 62.300 -0.068 0.000 1.024 378 V CB -0.446 31.351 31.823 -0.045 0.000 0.651 378 V HN 0.223 nan 8.190 nan 0.000 0.449 379 L N 0.800 122.018 121.223 -0.008 0.000 2.141 379 L HA -0.124 4.212 4.340 -0.007 0.000 0.209 379 L C 2.533 179.393 176.870 -0.017 0.000 1.094 379 L CA 1.732 56.568 54.840 -0.008 0.000 0.763 379 L CB -0.589 41.469 42.059 -0.002 0.000 0.908 379 L HN 0.545 nan 8.230 nan 0.000 0.437 380 S N -0.953 114.736 115.700 -0.019 0.000 2.522 380 S HA 0.093 4.558 4.470 -0.007 0.000 0.227 380 S C 1.584 176.172 174.600 -0.021 0.000 0.986 380 S CA 0.500 58.689 58.200 -0.018 0.000 0.929 380 S CB 0.339 63.529 63.200 -0.017 0.000 0.769 380 S HN 0.549 nan 8.310 nan 0.000 0.529 381 G N 0.972 109.756 108.800 -0.026 0.000 2.176 381 G HA2 -0.261 3.695 3.960 -0.007 0.000 0.232 381 G HA3 -0.261 3.695 3.960 -0.007 0.000 0.232 381 G C 0.551 175.432 174.900 -0.032 0.000 0.986 381 G CA 0.321 45.405 45.100 -0.026 0.000 0.643 381 G HN 0.554 nan 8.290 nan 0.000 0.522 382 E N -0.167 120.011 120.200 -0.038 0.000 2.107 382 E HA 0.091 4.436 4.350 -0.007 0.000 0.191 382 E C 0.648 177.216 176.600 -0.054 0.000 0.982 382 E CA 1.334 57.709 56.400 -0.041 0.000 0.809 382 E CB 0.104 29.779 29.700 -0.041 0.000 0.756 382 E HN 0.437 nan 8.360 nan 0.000 0.459 383 T N 0.721 115.232 114.554 -0.071 0.000 2.848 383 T HA 0.246 4.592 4.350 -0.007 0.000 0.285 383 T C -0.367 174.273 174.700 -0.100 0.000 0.995 383 T CA -0.784 61.258 62.100 -0.097 0.000 0.970 383 T CB 1.777 70.562 68.868 -0.137 0.000 0.976 383 T HN 0.090 nan 8.240 nan 0.000 0.441 384 S N 3.140 118.788 115.700 -0.088 0.000 2.593 384 S HA 0.261 4.727 4.470 -0.007 0.000 0.269 384 S C -1.793 172.746 174.600 -0.103 0.000 1.334 384 S CA -1.015 57.143 58.200 -0.071 0.000 1.015 384 S CB 0.643 63.815 63.200 -0.048 0.000 0.912 384 S HN 0.309 nan 8.310 nan 0.000 0.541 385 P HA -0.157 nan 4.420 nan 0.000 0.216 385 P C 0.941 178.218 177.300 -0.039 0.000 1.154 385 P CA 1.714 64.805 63.100 -0.015 0.000 0.865 385 P CB -0.067 31.686 31.700 0.087 0.000 0.789 386 D N -0.903 119.482 120.400 -0.025 0.000 2.117 386 D HA -0.179 4.457 4.640 -0.007 0.000 0.198 386 D C 2.018 178.279 176.300 -0.065 0.000 0.982 386 D CA 0.939 54.927 54.000 -0.019 0.000 0.828 386 D CB -0.290 40.504 40.800 -0.010 0.000 0.967 386 D HN 0.141 nan 8.370 nan 0.000 0.464 387 E N -0.511 119.634 120.200 -0.092 0.000 2.106 387 E HA -0.172 4.173 4.350 -0.007 0.000 0.192 387 E C 1.983 178.472 176.600 -0.185 0.000 0.984 387 E CA 0.845 57.178 56.400 -0.112 0.000 0.806 387 E CB -0.138 29.503 29.700 -0.099 0.000 0.750 387 E HN 0.339 nan 8.360 nan 0.000 0.458 388 A N 1.312 123.951 122.820 -0.302 0.000 1.883 388 A HA -0.152 4.163 4.320 -0.007 0.000 0.217 388 A C 2.408 179.703 177.584 -0.483 0.000 1.186 388 A CA 1.944 53.646 52.037 -0.558 0.000 0.624 388 A CB -0.853 17.504 19.000 -1.072 0.000 0.822 388 A HN 0.414 nan 8.150 nan 0.000 0.444 389 A N -0.234 122.427 122.820 -0.265 0.000 1.902 389 A HA 0.165 4.481 4.320 -0.007 0.000 0.217 389 A C 2.525 180.077 177.584 -0.053 0.000 1.181 389 A CA 2.153 54.201 52.037 0.019 0.000 0.623 389 A CB -1.068 18.019 19.000 0.146 0.000 0.818 389 A HN 1.098 nan 8.150 nan 0.000 0.443 390 A N 0.264 123.041 122.820 -0.071 0.000 1.902 390 A HA -0.214 4.101 4.320 -0.007 0.000 0.217 390 A C 1.928 179.459 177.584 -0.088 0.000 1.181 390 A CA 1.910 53.909 52.037 -0.064 0.000 0.623 390 A CB -0.649 18.320 19.000 -0.051 0.000 0.818 390 A HN 0.538 nan 8.150 nan 0.000 0.443 391 N N -0.250 118.379 118.700 -0.118 0.000 2.188 391 N HA -0.095 4.641 4.740 -0.007 0.000 0.184 391 N C 1.741 177.169 175.510 -0.136 0.000 1.018 391 N CA 1.893 54.874 53.050 -0.115 0.000 0.858 391 N CB -0.800 37.607 38.487 -0.134 0.000 0.989 391 N HN 0.522 nan 8.380 nan 0.000 0.426 392 T N -0.243 114.199 114.554 -0.187 0.000 2.708 392 T HA -0.065 4.281 4.350 -0.007 0.000 0.266 392 T C 1.932 176.357 174.700 -0.459 0.000 1.037 392 T CA 1.438 63.353 62.100 -0.307 0.000 1.146 392 T CB -0.741 67.965 68.868 -0.271 0.000 0.865 392 T HN 0.369 nan 8.240 nan 0.000 0.435 393 G N 1.011 109.636 108.800 -0.292 0.000 2.418 393 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.217 393 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.217 393 G C 1.294 176.156 174.900 -0.063 0.000 1.158 393 G CA 1.237 46.223 45.100 -0.189 0.000 0.771 393 G HN 0.555 nan 8.290 nan 0.000 0.545 394 D N 0.588 120.956 120.400 -0.052 0.000 2.117 394 D HA 0.026 4.662 4.640 -0.007 0.000 0.197 394 D C 2.686 179.001 176.300 0.024 0.000 0.987 394 D CA 1.466 55.462 54.000 -0.006 0.000 0.829 394 D CB -0.282 40.508 40.800 -0.018 0.000 0.961 394 D HN 0.233 nan 8.370 nan 0.000 0.460 395 A N -0.607 122.221 122.820 0.014 0.000 1.933 395 A HA -0.169 4.147 4.320 -0.007 0.000 0.218 395 A C 1.964 179.666 177.584 0.197 0.000 1.175 395 A CA 1.152 53.237 52.037 0.081 0.000 0.628 395 A CB -1.063 17.983 19.000 0.076 0.000 0.814 395 A HN 0.360 nan 8.150 nan 0.000 0.444 396 Y N 0.005 120.288 120.300 -0.028 0.000 2.200 396 Y HA -0.111 4.437 4.550 -0.003 0.000 0.290 396 Y C 2.563 178.430 175.900 -0.056 0.000 1.137 396 Y CA 1.144 59.209 58.100 -0.059 0.000 1.163 396 Y CB -0.768 37.654 38.460 -0.064 0.000 0.988 396 Y HN 0.309 nan 8.280 nan 0.000 0.518 397 R N 0.117 120.708 120.500 0.151 0.000 2.120 397 R HA -0.136 4.200 4.340 -0.007 0.000 0.234 397 R C 2.122 178.464 176.300 0.069 0.000 1.123 397 R CA 1.263 57.424 56.100 0.103 0.000 0.975 397 R CB -0.179 30.177 30.300 0.094 0.000 0.866 397 R HN 0.311 nan 8.270 nan 0.000 0.446 398 K N 0.481 120.919 120.400 0.062 0.000 2.103 398 K HA -0.050 4.265 4.320 -0.007 0.000 0.204 398 K C 2.029 178.646 176.600 0.027 0.000 1.052 398 K CA 0.945 57.258 56.287 0.042 0.000 0.945 398 K CB 0.000 32.523 32.500 0.039 0.000 0.722 398 K HN 0.124 nan 8.250 nan 0.000 0.443 399 L N 0.572 121.806 121.223 0.018 0.000 2.109 399 L HA -0.072 4.264 4.340 -0.007 0.000 0.207 399 L C 0.778 177.614 176.870 -0.057 0.000 1.086 399 L CA 0.754 55.580 54.840 -0.024 0.000 0.760 399 L CB 0.018 42.040 42.059 -0.061 0.000 0.910 399 L HN 0.099 nan 8.230 nan 0.000 0.437 400 L N 0.065 121.241 121.223 -0.078 0.000 2.426 400 L HA 0.185 4.520 4.340 -0.007 0.000 0.255 400 L C 1.091 177.993 176.870 0.054 0.000 1.080 400 L CA -0.239 54.536 54.840 -0.109 0.000 0.960 400 L CB 0.717 42.505 42.059 -0.450 0.000 1.326 400 L HN 0.018 nan 8.230 nan 0.000 0.441 401 K N 0.812 121.251 120.400 0.064 0.000 2.218 401 K HA -0.171 4.145 4.320 -0.007 0.000 0.205 401 K C 0.774 177.444 176.600 0.116 0.000 1.046 401 K CA 1.564 57.899 56.287 0.079 0.000 0.933 401 K CB 0.042 32.576 32.500 0.057 0.000 0.728 401 K HN 0.639 nan 8.250 nan 0.000 0.454 402 D N -1.302 119.206 120.400 0.180 0.000 2.424 402 D HA -0.027 4.609 4.640 -0.007 0.000 0.220 402 D C -0.434 175.987 176.300 0.203 0.000 1.150 402 D CA -0.302 53.795 54.000 0.162 0.000 0.831 402 D CB -0.219 40.649 40.800 0.113 0.000 0.981 402 D HN -0.043 nan 8.370 nan 0.000 0.500 403 Y N 0.946 121.261 120.300 0.025 0.000 2.352 403 Y HA 0.442 4.987 4.550 -0.009 0.000 0.326 403 Y C 1.027 176.946 175.900 0.033 0.000 1.166 403 Y CA -0.866 57.252 58.100 0.029 0.000 1.182 403 Y CB 1.219 39.701 38.460 0.037 0.000 1.216 403 Y HN -0.327 nan 8.280 nan 0.000 0.474 404 K N 0.000 120.472 120.400 0.120 0.000 2.780 404 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 404 K CA 0.000 56.339 56.287 0.087 0.000 0.838 404 K CB 0.000 32.521 32.500 0.035 0.000 1.064 404 K HN 0.000 nan 8.250 nan 0.000 0.543