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 1e4f_1_T DATA FIRST_RESID 7 DATA SEQUENCE TVFYTSIDIG SRYIKGLVLG KRDQEWEALA FSSVKSRGLD EGEIKDAIAF DATA SEQUENCE KESVNTLLKE LEEQLQKSLR SDFVISFSSV SFEREDTVIE RDFGEEKRSI DATA SEQUENCE TLDILSEMQS EALEKLKENG KTPLHIFSKR YLLDDERIVF NPLDMKASKI DATA SEQUENCE AIEYTSIVVP LKVYEMFYNF LQDTVKSPFQ LKSSLVSTAE GVLTTPEKDR DATA SEQUENCE GVVVVNLGYN FTGLIAYKNG VPIKISYVPV GMKHVIKDVS AVLDTSFEES DATA SEQUENCE ERLIITHGNA VYNDLKEEEI QYRGLDGNTI KTTTAKKLSV IIHARLREIM DATA SEQUENCE SKSKKFFREV EAKIXXXXXX GIPGGVVLTG GGAKIPRINE LATEVFKSPV DATA SEQUENCE RTGCYANSDR PSIINADEVA NDPSFAAAFG NVFA 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.815 174.700 0.191 0.000 1.109 7 T CA 0.000 62.155 62.100 0.092 0.000 1.349 7 T CB 0.000 68.953 68.868 0.142 0.000 0.612 8 V N 3.772 123.746 119.914 0.100 0.000 2.439 8 V HA 0.586 4.706 4.120 0.001 0.000 0.282 8 V C -0.377 175.803 176.094 0.144 0.000 1.039 8 V CA -0.636 61.731 62.300 0.112 0.000 0.913 8 V CB 0.745 32.580 31.823 0.020 0.000 0.983 8 V HN 0.816 nan 8.190 nan 0.000 0.460 9 F N 3.672 123.510 119.950 -0.187 0.000 2.420 9 F HA 0.525 5.052 4.527 0.001 0.000 0.342 9 F C -0.431 175.198 175.800 -0.284 0.000 1.113 9 F CA -0.515 57.416 58.000 -0.115 0.000 1.059 9 F CB 1.396 40.326 39.000 -0.117 0.000 1.128 9 F HN 0.404 nan 8.300 nan 0.000 0.475 10 Y N 1.208 121.543 120.300 0.058 0.000 2.712 10 Y HA 0.231 4.782 4.550 0.001 0.000 0.328 10 Y C 0.361 176.225 175.900 -0.061 0.000 0.995 10 Y CA -1.355 56.755 58.100 0.016 0.000 1.283 10 Y CB 0.948 39.463 38.460 0.092 0.000 1.092 10 Y HN 0.490 nan 8.280 nan 0.000 0.519 11 T N -1.005 113.460 114.554 -0.148 0.000 2.851 11 T HA 0.502 4.853 4.350 0.001 0.000 0.298 11 T C 0.108 174.742 174.700 -0.110 0.000 0.977 11 T CA -0.554 61.352 62.100 -0.324 0.000 1.126 11 T CB 1.499 69.639 68.868 -1.212 0.000 0.916 11 T HN 0.466 nan 8.240 nan 0.000 0.529 12 S N 3.014 118.743 115.700 0.049 0.000 2.575 12 S HA 0.639 5.109 4.470 0.001 0.000 0.278 12 S C -0.905 173.801 174.600 0.177 0.000 1.139 12 S CA -1.063 57.223 58.200 0.142 0.000 0.954 12 S CB 0.749 63.999 63.200 0.084 0.000 1.054 12 S HN 1.017 nan 8.310 nan 0.000 0.483 13 I N 2.402 123.095 120.570 0.205 0.000 2.582 13 I HA 0.717 4.888 4.170 0.001 0.000 0.292 13 I C -1.871 174.317 176.117 0.119 0.000 1.066 13 I CA -0.539 60.850 61.300 0.149 0.000 1.053 13 I CB 2.113 40.198 38.000 0.141 0.000 1.241 13 I HN 0.616 nan 8.210 nan 0.000 0.421 14 D N 7.411 127.854 120.400 0.071 0.000 2.471 14 D HA 0.422 5.063 4.640 0.001 0.000 0.245 14 D C -0.808 175.546 176.300 0.089 0.000 1.116 14 D CA -0.314 53.730 54.000 0.074 0.000 0.853 14 D CB 1.326 42.134 40.800 0.013 0.000 1.123 14 D HN 0.526 nan 8.370 nan 0.000 0.540 15 I N 3.684 124.352 120.570 0.163 0.000 2.347 15 I HA 0.398 4.568 4.170 0.001 0.000 0.294 15 I C 1.204 177.444 176.117 0.206 0.000 1.090 15 I CA -0.319 61.113 61.300 0.220 0.000 1.314 15 I CB 1.043 39.262 38.000 0.364 0.000 1.423 15 I HN 0.348 nan 8.210 nan 0.000 0.503 16 G N 2.921 111.814 108.800 0.154 0.000 2.552 16 G HA2 0.326 4.287 3.960 0.001 0.000 0.324 16 G HA3 0.326 4.287 3.960 0.001 0.000 0.324 16 G C 0.804 175.777 174.900 0.121 0.000 1.217 16 G CA -0.289 44.889 45.100 0.130 0.000 0.989 16 G HN 0.600 nan 8.290 nan 0.000 0.490 17 S N -0.859 114.902 115.700 0.102 0.000 2.453 17 S HA -0.016 4.454 4.470 0.001 0.000 0.231 17 S C 1.797 176.329 174.600 -0.114 0.000 1.005 17 S CA 0.628 58.877 58.200 0.081 0.000 0.949 17 S CB 0.039 63.360 63.200 0.201 0.000 0.774 17 S HN 0.518 nan 8.310 nan 0.000 0.510 18 R N -1.071 119.284 120.500 -0.241 0.000 2.310 18 R HA 0.352 4.692 4.340 0.001 0.000 0.199 18 R C -0.663 175.197 176.300 -0.734 0.000 0.891 18 R CA 0.317 56.054 56.100 -0.604 0.000 1.060 18 R CB 0.573 30.349 30.300 -0.874 0.000 1.188 18 R HN 0.435 nan 8.270 nan 0.000 0.607 19 Y N -0.117 120.148 120.300 -0.059 0.000 2.524 19 Y HA 0.482 5.034 4.550 0.003 0.000 0.347 19 Y C -0.277 175.605 175.900 -0.030 0.000 1.005 19 Y CA -0.927 57.147 58.100 -0.043 0.000 1.025 19 Y CB 1.983 40.412 38.460 -0.052 0.000 1.275 19 Y HN -0.216 nan 8.280 nan 0.000 0.460 20 I N 3.200 123.851 120.570 0.136 0.000 2.339 20 I HA 0.353 4.524 4.170 0.001 0.000 0.290 20 I C -0.867 175.268 176.117 0.031 0.000 0.994 20 I CA -0.910 60.432 61.300 0.071 0.000 1.191 20 I CB 1.303 39.325 38.000 0.037 0.000 1.343 20 I HN 0.446 nan 8.210 nan 0.000 0.458 21 K N 4.045 124.413 120.400 -0.053 0.000 2.110 21 K HA 0.703 5.024 4.320 0.001 0.000 0.263 21 K C -0.017 176.580 176.600 -0.004 0.000 0.975 21 K CA -0.403 55.785 56.287 -0.166 0.000 0.895 21 K CB 1.775 33.888 32.500 -0.646 0.000 1.060 21 K HN 0.718 nan 8.250 nan 0.000 0.448 22 G N 1.142 110.023 108.800 0.135 0.000 2.542 22 G HA2 0.664 4.625 3.960 0.001 0.000 0.311 22 G HA3 0.664 4.625 3.960 0.001 0.000 0.311 22 G C -1.908 173.158 174.900 0.277 0.000 1.298 22 G CA -0.491 44.719 45.100 0.184 0.000 0.973 22 G HN 0.388 nan 8.290 nan 0.000 0.487 23 L N 1.994 123.325 121.223 0.179 0.000 2.493 23 L HA 0.721 5.062 4.340 0.001 0.000 0.265 23 L C -1.329 175.572 176.870 0.052 0.000 0.954 23 L CA -0.668 54.241 54.840 0.114 0.000 0.844 23 L CB 2.404 44.428 42.059 -0.059 0.000 1.302 23 L HN 0.383 nan 8.230 nan 0.000 0.405 24 V N 6.054 126.004 119.914 0.060 0.000 2.407 24 V HA 0.530 4.651 4.120 0.001 0.000 0.291 24 V C -0.158 175.962 176.094 0.043 0.000 1.018 24 V CA -0.458 61.873 62.300 0.052 0.000 0.842 24 V CB 1.486 33.356 31.823 0.078 0.000 0.996 24 V HN 0.643 nan 8.190 nan 0.000 0.426 25 L N 3.843 125.117 121.223 0.085 0.000 2.334 25 L HA 0.961 5.302 4.340 0.001 0.000 0.272 25 L C 0.637 177.569 176.870 0.103 0.000 1.020 25 L CA -0.396 54.532 54.840 0.147 0.000 0.812 25 L CB 1.984 44.203 42.059 0.268 0.000 1.264 25 L HN 0.738 nan 8.230 nan 0.000 0.439 26 G N 0.960 109.759 108.800 -0.002 0.000 2.642 26 G HA2 0.662 4.622 3.960 0.001 0.000 0.293 26 G HA3 0.662 4.622 3.960 0.001 0.000 0.293 26 G C -1.730 173.003 174.900 -0.278 0.000 1.341 26 G CA -0.356 44.596 45.100 -0.246 0.000 0.916 26 G HN 0.462 nan 8.290 nan 0.000 0.474 27 K N 0.905 121.054 120.400 -0.418 0.000 2.560 27 K HA 0.131 4.452 4.320 0.001 0.000 0.276 27 K C -0.740 175.553 176.600 -0.513 0.000 1.025 27 K CA -0.576 55.249 56.287 -0.770 0.000 0.974 27 K CB 1.489 32.680 32.500 -2.182 0.000 1.347 27 K HN 0.695 nan 8.250 nan 0.000 0.447 28 R N 1.820 122.108 120.500 -0.354 0.000 2.583 28 R HA 0.117 4.457 4.340 0.001 0.000 0.268 28 R C 0.608 176.781 176.300 -0.212 0.000 1.101 28 R CA -0.268 55.708 56.100 -0.208 0.000 1.180 28 R CB 0.289 30.518 30.300 -0.119 0.000 1.128 28 R HN 0.584 nan 8.270 nan 0.000 0.568 29 D N 0.702 121.030 120.400 -0.120 0.000 3.111 29 D HA -0.289 4.351 4.640 0.001 0.000 0.190 29 D C 0.887 177.137 176.300 -0.084 0.000 1.141 29 D CA 1.854 55.805 54.000 -0.081 0.000 0.888 29 D CB 0.107 40.884 40.800 -0.037 0.000 0.905 29 D HN 0.436 nan 8.370 nan 0.000 0.497 30 Q N -0.358 119.396 119.800 -0.077 0.000 2.063 30 Q HA 0.101 4.442 4.340 0.001 0.000 0.258 30 Q C -1.223 174.781 176.000 0.008 0.000 0.855 30 Q CA -0.041 55.755 55.803 -0.013 0.000 1.057 30 Q CB 0.497 29.260 28.738 0.042 0.000 1.267 30 Q HN 0.314 nan 8.270 nan 0.000 0.419 31 E N 0.115 120.246 120.200 -0.115 0.000 2.263 31 E HA 0.364 4.715 4.350 0.001 0.000 0.268 31 E C -1.727 174.791 176.600 -0.137 0.000 0.884 31 E CA -0.511 55.872 56.400 -0.029 0.000 0.766 31 E CB 1.125 30.817 29.700 -0.014 0.000 1.196 31 E HN 0.137 nan 8.360 nan 0.000 0.416 32 W N 2.905 124.239 121.300 0.057 0.000 2.606 32 W HA 0.392 5.053 4.660 0.001 0.000 0.332 32 W C -0.188 176.365 176.519 0.057 0.000 1.052 32 W CA -0.362 57.023 57.345 0.065 0.000 1.223 32 W CB 1.500 31.055 29.460 0.159 0.000 1.383 32 W HN 0.433 nan 8.180 nan 0.000 0.524 33 E N 0.871 121.240 120.200 0.281 0.000 2.390 33 E HA 0.765 5.116 4.350 0.001 0.000 0.277 33 E C -1.469 175.226 176.600 0.159 0.000 0.939 33 E CA -1.322 55.185 56.400 0.178 0.000 0.769 33 E CB 1.567 31.317 29.700 0.084 0.000 1.251 33 E HN 0.388 nan 8.360 nan 0.000 0.450 34 A N 2.841 125.753 122.820 0.154 0.000 2.309 34 A HA 0.409 4.729 4.320 0.001 0.000 0.290 34 A C 0.380 178.038 177.584 0.122 0.000 1.206 34 A CA -0.603 51.527 52.037 0.155 0.000 0.850 34 A CB -0.098 19.031 19.000 0.215 0.000 1.118 34 A HN 0.689 nan 8.150 nan 0.000 0.523 35 L N 1.504 122.760 121.223 0.056 0.000 2.556 35 L HA 0.446 4.787 4.340 0.001 0.000 0.226 35 L C 0.879 177.740 176.870 -0.015 0.000 1.089 35 L CA 0.817 55.657 54.840 -0.001 0.000 0.864 35 L CB 0.022 42.032 42.059 -0.082 0.000 1.067 35 L HN 0.791 nan 8.230 nan 0.000 0.477 36 A N 0.546 123.372 122.820 0.010 0.000 2.594 36 A HA 0.660 4.980 4.320 0.001 0.000 0.296 36 A C -1.712 175.894 177.584 0.035 0.000 1.056 36 A CA -0.430 51.548 52.037 -0.098 0.000 0.693 36 A CB 1.064 20.048 19.000 -0.026 0.000 1.278 36 A HN 0.111 nan 8.150 nan 0.000 0.408 37 F N -1.104 118.848 119.950 0.003 0.000 2.708 37 F HA 0.902 5.429 4.527 0.001 0.000 0.309 37 F C -0.562 175.285 175.800 0.080 0.000 1.120 37 F CA -0.404 57.613 58.000 0.028 0.000 0.978 37 F CB 0.944 39.865 39.000 -0.130 0.000 1.283 37 F HN 1.114 nan 8.300 nan 0.000 0.439 38 S N 0.575 116.534 115.700 0.431 0.000 2.636 38 S HA 0.839 5.310 4.470 0.001 0.000 0.266 38 S C -1.903 172.907 174.600 0.350 0.000 1.147 38 S CA -0.542 57.853 58.200 0.325 0.000 0.815 38 S CB 1.742 65.028 63.200 0.143 0.000 1.119 38 S HN 0.957 nan 8.310 nan 0.000 0.470 39 S N 0.827 116.665 115.700 0.230 0.000 2.575 39 S HA 0.730 5.201 4.470 0.001 0.000 0.278 39 S C -0.973 173.710 174.600 0.139 0.000 1.139 39 S CA -0.573 57.714 58.200 0.145 0.000 0.954 39 S CB 1.521 64.760 63.200 0.065 0.000 1.054 39 S HN 1.251 nan 8.310 nan 0.000 0.483 40 V N 0.373 120.377 119.914 0.150 0.000 2.823 40 V HA 0.650 4.770 4.120 0.001 0.000 0.312 40 V C -0.612 175.589 176.094 0.178 0.000 1.072 40 V CA -1.231 61.150 62.300 0.135 0.000 0.937 40 V CB 1.431 33.285 31.823 0.053 0.000 1.013 40 V HN 0.740 nan 8.190 nan 0.000 0.430 41 K N 2.061 122.535 120.400 0.124 0.000 2.401 41 K HA 0.330 4.651 4.320 0.001 0.000 0.278 41 K C 0.253 176.807 176.600 -0.076 0.000 1.018 41 K CA 0.051 56.316 56.287 -0.037 0.000 0.981 41 K CB 0.723 33.169 32.500 -0.089 0.000 0.933 41 K HN 0.838 nan 8.250 nan 0.000 0.477 42 S N 2.790 118.407 115.700 -0.138 0.000 2.548 42 S HA 0.207 4.678 4.470 0.001 0.000 0.277 42 S C 0.007 174.567 174.600 -0.067 0.000 1.315 42 S CA -0.445 57.720 58.200 -0.058 0.000 1.050 42 S CB 0.607 63.792 63.200 -0.025 0.000 0.918 42 S HN 0.416 nan 8.310 nan 0.000 0.497 43 R N 0.366 120.855 120.500 -0.017 0.000 2.744 43 R HA 0.597 4.938 4.340 0.001 0.000 0.279 43 R C 0.819 177.139 176.300 0.034 0.000 0.977 43 R CA -0.453 55.631 56.100 -0.026 0.000 0.906 43 R CB 1.652 31.923 30.300 -0.050 0.000 1.197 43 R HN 0.884 nan 8.270 nan 0.000 0.463 44 G N 1.006 109.802 108.800 -0.006 0.000 2.179 44 G HA2 -0.270 3.691 3.960 0.001 0.000 0.260 44 G HA3 -0.270 3.691 3.960 0.001 0.000 0.260 44 G C -0.143 174.729 174.900 -0.046 0.000 0.977 44 G CA -0.029 45.060 45.100 -0.019 0.000 0.641 44 G HN 0.345 nan 8.290 nan 0.000 0.533 45 L N 0.808 122.030 121.223 -0.002 0.000 2.317 45 L HA 0.683 5.024 4.340 0.001 0.000 0.281 45 L C -0.727 176.141 176.870 -0.004 0.000 1.024 45 L CA -0.786 54.048 54.840 -0.010 0.000 0.810 45 L CB 1.883 43.993 42.059 0.085 0.000 1.240 45 L HN 0.176 nan 8.230 nan 0.000 0.427 46 D N 4.032 124.431 120.400 -0.002 0.000 2.763 46 D HA 0.079 4.719 4.640 0.001 0.000 0.235 46 D C -0.662 175.664 176.300 0.044 0.000 1.334 46 D CA -0.228 53.783 54.000 0.019 0.000 0.950 46 D CB 1.439 42.233 40.800 -0.010 0.000 1.433 46 D HN 0.524 nan 8.370 nan 0.000 0.580 47 E N 2.275 122.528 120.200 0.089 0.000 2.297 47 E HA -0.231 4.120 4.350 0.001 0.000 0.228 47 E C 0.886 177.543 176.600 0.095 0.000 1.213 47 E CA 1.127 57.586 56.400 0.098 0.000 0.712 47 E CB -1.755 27.976 29.700 0.052 0.000 1.202 47 E HN 1.027 nan 8.360 nan 0.000 0.376 48 G N -0.040 108.853 108.800 0.154 0.000 2.189 48 G HA2 -0.389 3.571 3.960 0.001 0.000 0.267 48 G HA3 -0.389 3.571 3.960 0.001 0.000 0.267 48 G C 0.134 175.140 174.900 0.177 0.000 0.975 48 G CA 0.947 46.169 45.100 0.203 0.000 0.644 48 G HN 0.460 nan 8.290 nan 0.000 0.537 49 E N -0.367 119.863 120.200 0.050 0.000 2.195 49 E HA 0.588 4.938 4.350 0.001 0.000 0.271 49 E C 0.217 176.710 176.600 -0.180 0.000 0.923 49 E CA -1.161 55.204 56.400 -0.058 0.000 0.790 49 E CB 0.804 30.475 29.700 -0.048 0.000 1.155 49 E HN 0.222 nan 8.360 nan 0.000 0.402 50 I N 4.960 125.308 120.570 -0.369 0.000 2.329 50 I HA 0.053 4.224 4.170 0.001 0.000 0.295 50 I C 0.924 176.872 176.117 -0.283 0.000 1.109 50 I CA 0.274 61.294 61.300 -0.467 0.000 1.297 50 I CB 0.337 37.878 38.000 -0.765 0.000 1.433 50 I HN 0.418 nan 8.210 nan 0.000 0.509 51 K N 3.087 123.369 120.400 -0.197 0.000 2.404 51 K HA 0.071 4.391 4.320 0.001 0.000 0.194 51 K C -0.081 176.431 176.600 -0.146 0.000 1.023 51 K CA 0.290 56.493 56.287 -0.139 0.000 1.094 51 K CB 0.284 32.730 32.500 -0.089 0.000 0.841 51 K HN 0.460 nan 8.250 nan 0.000 0.523 52 D N -0.230 120.057 120.400 -0.188 0.000 2.351 52 D HA 0.191 4.832 4.640 0.001 0.000 0.235 52 D C 0.159 176.317 176.300 -0.237 0.000 1.331 52 D CA -0.203 53.691 54.000 -0.176 0.000 0.959 52 D CB 1.013 41.746 40.800 -0.111 0.000 1.432 52 D HN -0.003 nan 8.370 nan 0.000 0.544 53 A N 3.884 126.457 122.820 -0.412 0.000 1.972 53 A HA -0.111 4.210 4.320 0.001 0.000 0.219 53 A C 2.011 179.418 177.584 -0.295 0.000 1.169 53 A CA 0.807 52.468 52.037 -0.625 0.000 0.635 53 A CB -0.279 17.925 19.000 -1.328 0.000 0.810 53 A HN 0.611 nan 8.150 nan 0.000 0.446 54 I N 0.021 120.467 120.570 -0.206 0.000 2.142 54 I HA -0.240 3.931 4.170 0.001 0.000 0.240 54 I C 2.948 179.007 176.117 -0.097 0.000 1.078 54 I CA 1.509 62.735 61.300 -0.124 0.000 1.343 54 I CB -1.703 36.240 38.000 -0.095 0.000 1.046 54 I HN 0.359 nan 8.210 nan 0.000 0.405 55 A N 0.597 123.366 122.820 -0.084 0.000 1.877 55 A HA -0.258 4.063 4.320 0.001 0.000 0.216 55 A C 2.371 179.926 177.584 -0.048 0.000 1.186 55 A CA 1.487 53.486 52.037 -0.063 0.000 0.620 55 A CB -1.197 17.771 19.000 -0.055 0.000 0.822 55 A HN 0.396 nan 8.150 nan 0.000 0.443 56 F N 0.763 120.599 119.950 -0.189 0.000 2.065 56 F HA -0.241 4.292 4.527 0.010 0.000 0.298 56 F C 2.231 177.941 175.800 -0.150 0.000 1.112 56 F CA 2.398 60.291 58.000 -0.179 0.000 1.212 56 F CB -0.148 38.695 39.000 -0.260 0.000 0.975 56 F HN 0.110 nan 8.300 nan 0.000 0.476 57 K N 0.140 120.407 120.400 -0.222 0.000 2.103 57 K HA -0.204 4.117 4.320 0.001 0.000 0.207 57 K C 1.921 178.368 176.600 -0.255 0.000 1.048 57 K CA 1.941 58.056 56.287 -0.286 0.000 0.930 57 K CB -0.283 32.150 32.500 -0.113 0.000 0.716 57 K HN 0.494 nan 8.250 nan 0.000 0.444 58 E N 0.224 120.316 120.200 -0.179 0.000 2.077 58 E HA -0.139 4.212 4.350 0.001 0.000 0.193 58 E C 2.117 178.621 176.600 -0.159 0.000 0.989 58 E CA 1.151 57.468 56.400 -0.138 0.000 0.800 58 E CB -0.014 29.628 29.700 -0.097 0.000 0.746 58 E HN 0.153 nan 8.360 nan 0.000 0.452 59 S N 0.737 116.321 115.700 -0.194 0.000 2.359 59 S HA -0.142 4.329 4.470 0.001 0.000 0.224 59 S C 2.275 176.746 174.600 -0.216 0.000 1.035 59 S CA 1.101 59.193 58.200 -0.180 0.000 1.018 59 S CB -0.227 62.866 63.200 -0.178 0.000 0.876 59 S HN 0.062 nan 8.310 nan 0.000 0.448 60 V N 2.385 122.083 119.914 -0.361 0.000 2.343 60 V HA -0.167 3.953 4.120 0.001 0.000 0.247 60 V C 2.235 178.200 176.094 -0.215 0.000 1.051 60 V CA 1.926 64.025 62.300 -0.336 0.000 1.036 60 V CB -0.915 30.598 31.823 -0.516 0.000 0.654 60 V HN 0.448 nan 8.190 nan 0.000 0.451 61 N N 0.084 118.664 118.700 -0.201 0.000 2.166 61 N HA -0.160 4.581 4.740 0.001 0.000 0.186 61 N C 1.763 177.221 175.510 -0.087 0.000 1.019 61 N CA 1.916 54.886 53.050 -0.133 0.000 0.856 61 N CB -0.209 38.207 38.487 -0.118 0.000 0.993 61 N HN 0.460 nan 8.380 nan 0.000 0.426 62 T N 0.441 114.944 114.554 -0.085 0.000 2.746 62 T HA -0.108 4.243 4.350 0.001 0.000 0.267 62 T C 1.730 176.413 174.700 -0.029 0.000 1.039 62 T CA 0.934 63.004 62.100 -0.050 0.000 1.142 62 T CB -0.319 68.522 68.868 -0.046 0.000 0.866 62 T HN 0.178 nan 8.240 nan 0.000 0.444 63 L N 1.003 122.205 121.223 -0.035 0.000 2.027 63 L HA 0.087 4.428 4.340 0.001 0.000 0.206 63 L C 2.153 179.034 176.870 0.019 0.000 1.074 63 L CA 1.541 56.382 54.840 0.002 0.000 0.745 63 L CB -0.773 41.286 42.059 -0.000 0.000 0.898 63 L HN 0.223 nan 8.230 nan 0.000 0.433 64 L N -0.516 120.706 121.223 -0.002 0.000 2.042 64 L HA -0.274 4.066 4.340 0.001 0.000 0.210 64 L C 2.633 179.522 176.870 0.031 0.000 1.076 64 L CA 1.693 56.553 54.840 0.032 0.000 0.749 64 L CB -0.643 41.407 42.059 -0.016 0.000 0.893 64 L HN 0.275 nan 8.230 nan 0.000 0.432 65 K N -0.204 120.198 120.400 0.003 0.000 2.097 65 K HA -0.190 4.131 4.320 0.001 0.000 0.206 65 K C 2.010 178.614 176.600 0.007 0.000 1.049 65 K CA 1.357 57.645 56.287 0.002 0.000 0.933 65 K CB -0.087 32.406 32.500 -0.011 0.000 0.717 65 K HN 0.385 nan 8.250 nan 0.000 0.442 66 E N 0.752 120.958 120.200 0.010 0.000 2.072 66 E HA -0.142 4.209 4.350 0.001 0.000 0.191 66 E C 2.052 178.657 176.600 0.007 0.000 0.985 66 E CA 0.836 57.240 56.400 0.007 0.000 0.801 66 E CB -0.019 29.690 29.700 0.015 0.000 0.750 66 E HN 0.232 nan 8.360 nan 0.000 0.452 67 L N 0.836 122.078 121.223 0.032 0.000 2.093 67 L HA -0.178 4.162 4.340 0.001 0.000 0.208 67 L C 2.254 179.146 176.870 0.037 0.000 1.085 67 L CA 1.163 56.027 54.840 0.041 0.000 0.755 67 L CB -0.338 41.775 42.059 0.090 0.000 0.904 67 L HN 0.111 nan 8.230 nan 0.000 0.435 68 E N -0.104 120.120 120.200 0.040 0.000 2.106 68 E HA -0.213 4.137 4.350 0.001 0.000 0.192 68 E C 2.050 178.658 176.600 0.012 0.000 0.984 68 E CA 0.760 57.178 56.400 0.031 0.000 0.806 68 E CB 0.010 29.727 29.700 0.027 0.000 0.750 68 E HN 0.466 nan 8.360 nan 0.000 0.458 69 E N 0.829 121.031 120.200 0.003 0.000 2.077 69 E HA -0.216 4.135 4.350 0.001 0.000 0.193 69 E C 2.139 178.729 176.600 -0.016 0.000 0.989 69 E CA 0.994 57.390 56.400 -0.008 0.000 0.800 69 E CB 0.096 29.789 29.700 -0.012 0.000 0.746 69 E HN 0.302 nan 8.360 nan 0.000 0.452 70 Q N -0.005 119.778 119.800 -0.027 0.000 2.079 70 Q HA -0.106 4.235 4.340 0.001 0.000 0.200 70 Q C 2.289 178.275 176.000 -0.022 0.000 0.974 70 Q CA 0.943 56.715 55.803 -0.052 0.000 0.840 70 Q CB 0.011 28.685 28.738 -0.106 0.000 0.898 70 Q HN 0.300 nan 8.270 nan 0.000 0.430 71 L N 0.171 121.402 121.223 0.012 0.000 2.313 71 L HA -0.075 4.265 4.340 0.001 0.000 0.214 71 L C 0.351 177.246 176.870 0.043 0.000 1.119 71 L CA 0.184 55.059 54.840 0.058 0.000 0.809 71 L CB 0.011 42.138 42.059 0.112 0.000 0.933 71 L HN 0.232 nan 8.230 nan 0.000 0.449 72 Q N 0.705 120.515 119.800 0.017 0.000 2.468 72 Q HA -0.216 4.124 4.340 0.001 0.000 0.289 72 Q C -0.160 175.842 176.000 0.004 0.000 1.299 72 Q CA 1.158 56.966 55.803 0.008 0.000 0.838 72 Q CB -1.336 27.406 28.738 0.008 0.000 1.195 72 Q HN 0.624 nan 8.270 nan 0.000 0.456 73 K N -1.071 119.329 120.400 0.000 0.000 2.578 73 K HA 0.364 4.685 4.320 0.001 0.000 0.269 73 K C -0.832 175.746 176.600 -0.037 0.000 0.941 73 K CA -0.196 56.073 56.287 -0.031 0.000 0.847 73 K CB 1.687 34.155 32.500 -0.053 0.000 1.397 73 K HN 0.009 nan 8.250 nan 0.000 0.422 74 S N 2.452 118.119 115.700 -0.055 0.000 2.560 74 S HA 0.198 4.669 4.470 0.001 0.000 0.284 74 S C -0.500 174.068 174.600 -0.054 0.000 1.327 74 S CA -0.488 57.689 58.200 -0.038 0.000 1.055 74 S CB 0.202 63.377 63.200 -0.041 0.000 0.868 74 S HN 0.431 nan 8.310 nan 0.000 0.506 75 L N 6.458 127.690 121.223 0.015 0.000 2.283 75 L HA 0.564 4.905 4.340 0.001 0.000 0.281 75 L C 0.654 177.598 176.870 0.123 0.000 1.033 75 L CA 0.331 55.196 54.840 0.041 0.000 0.848 75 L CB 0.588 42.730 42.059 0.138 0.000 1.226 75 L HN 0.697 nan 8.230 nan 0.000 0.429 76 R N 1.592 122.110 120.500 0.030 0.000 2.566 76 R HA 0.328 4.669 4.340 0.001 0.000 0.388 76 R C 0.190 176.519 176.300 0.048 0.000 0.989 76 R CA -0.141 56.012 56.100 0.090 0.000 1.164 76 R CB 0.598 30.915 30.300 0.028 0.000 1.459 76 R HN 0.521 nan 8.270 nan 0.000 0.553 77 S N 1.168 116.832 115.700 -0.060 0.000 2.608 77 S HA 0.095 4.565 4.470 0.001 0.000 0.261 77 S C -0.145 174.432 174.600 -0.039 0.000 1.314 77 S CA -0.264 57.877 58.200 -0.098 0.000 0.992 77 S CB 0.725 63.823 63.200 -0.170 0.000 0.935 77 S HN 0.068 nan 8.310 nan 0.000 0.564 78 D N 0.790 121.178 120.400 -0.020 0.000 2.458 78 D HA 0.240 4.881 4.640 0.001 0.000 0.243 78 D C -0.599 175.753 176.300 0.088 0.000 1.146 78 D CA 0.724 54.783 54.000 0.098 0.000 0.877 78 D CB 0.074 40.910 40.800 0.061 0.000 1.176 78 D HN 0.218 nan 8.370 nan 0.000 0.461 79 F N 1.017 121.049 119.950 0.138 0.000 2.399 79 F HA 0.439 4.968 4.527 0.002 0.000 0.328 79 F C 0.369 176.290 175.800 0.201 0.000 1.084 79 F CA -0.766 57.328 58.000 0.157 0.000 1.053 79 F CB 1.210 40.296 39.000 0.144 0.000 1.209 79 F HN -0.030 nan 8.300 nan 0.000 0.502 80 V N 4.471 124.607 119.914 0.370 0.000 2.444 80 V HA 0.444 4.565 4.120 0.001 0.000 0.294 80 V C -0.349 175.924 176.094 0.299 0.000 1.022 80 V CA -0.665 61.818 62.300 0.305 0.000 0.850 80 V CB 1.536 33.495 31.823 0.228 0.000 0.992 80 V HN 0.482 nan 8.190 nan 0.000 0.426 81 I N 4.342 125.087 120.570 0.291 0.000 2.498 81 I HA 0.591 4.761 4.170 0.001 0.000 0.290 81 I C 0.074 176.340 176.117 0.249 0.000 1.032 81 I CA -0.297 61.140 61.300 0.228 0.000 1.073 81 I CB 2.377 40.447 38.000 0.117 0.000 1.251 81 I HN 0.678 nan 8.210 nan 0.000 0.426 82 S N 5.424 121.252 115.700 0.214 0.000 2.607 82 S HA 0.879 5.349 4.470 0.001 0.000 0.303 82 S C -0.733 174.011 174.600 0.239 0.000 1.086 82 S CA -0.631 57.684 58.200 0.190 0.000 0.995 82 S CB 2.074 65.348 63.200 0.122 0.000 1.084 82 S HN 0.523 nan 8.310 nan 0.000 0.507 83 F N -1.597 118.377 119.950 0.040 0.000 2.645 83 F HA 0.834 5.360 4.527 -0.002 0.000 0.310 83 F C -0.673 175.215 175.800 0.147 0.000 1.102 83 F CA -1.062 56.907 58.000 -0.051 0.000 0.952 83 F CB 1.076 39.716 39.000 -0.600 0.000 1.326 83 F HN 0.502 nan 8.300 nan 0.000 0.456 84 S N 1.193 117.041 115.700 0.247 0.000 2.585 84 S HA 0.717 5.188 4.470 0.001 0.000 0.277 84 S C -0.719 173.979 174.600 0.164 0.000 1.241 84 S CA -0.519 57.836 58.200 0.258 0.000 1.041 84 S CB 1.322 64.684 63.200 0.270 0.000 0.987 84 S HN 0.848 nan 8.310 nan 0.000 0.512 85 S N 0.708 116.343 115.700 -0.107 0.000 2.542 85 S HA 0.254 4.725 4.470 0.001 0.000 0.276 85 S C 0.298 174.489 174.600 -0.682 0.000 1.148 85 S CA -0.575 57.339 58.200 -0.478 0.000 0.886 85 S CB 0.967 63.647 63.200 -0.867 0.000 1.109 85 S HN 0.725 nan 8.310 nan 0.000 0.458 86 V N 2.008 121.390 119.914 -0.886 0.000 3.461 86 V HA 0.295 4.416 4.120 0.001 0.000 0.267 86 V C 1.549 177.246 176.094 -0.661 0.000 1.186 86 V CA 1.529 63.083 62.300 -1.242 0.000 1.154 86 V CB 0.126 30.832 31.823 -1.860 0.000 0.802 86 V HN 0.688 nan 8.190 nan 0.000 0.474 87 S N -0.431 114.971 115.700 -0.496 0.000 2.575 87 S HA 0.361 4.832 4.470 0.001 0.000 0.215 87 S C 0.462 175.019 174.600 -0.072 0.000 0.966 87 S CA -0.580 57.482 58.200 -0.230 0.000 0.911 87 S CB -0.692 62.412 63.200 -0.160 0.000 0.780 87 S HN 0.631 nan 8.310 nan 0.000 0.514 88 F N 2.306 122.263 119.950 0.011 0.000 2.563 88 F HA 0.290 4.824 4.527 0.011 0.000 0.363 88 F C 0.733 176.581 175.800 0.080 0.000 1.123 88 F CA -0.069 57.961 58.000 0.050 0.000 1.307 88 F CB 0.463 39.483 39.000 0.033 0.000 1.115 88 F HN 0.225 nan 8.300 nan 0.000 0.592 89 E N 2.601 122.985 120.200 0.307 0.000 2.413 89 E HA 0.351 4.701 4.350 0.001 0.000 0.277 89 E C -1.412 175.298 176.600 0.183 0.000 0.958 89 E CA -1.075 55.450 56.400 0.209 0.000 0.779 89 E CB 1.806 31.602 29.700 0.160 0.000 1.278 89 E HN 0.601 nan 8.360 nan 0.000 0.456 90 R N 2.026 122.622 120.500 0.161 0.000 2.368 90 R HA 0.365 4.705 4.340 0.001 0.000 0.302 90 R C -0.857 175.510 176.300 0.111 0.000 1.002 90 R CA -0.129 56.070 56.100 0.165 0.000 0.929 90 R CB 1.057 31.462 30.300 0.176 0.000 1.073 90 R HN 0.552 nan 8.270 nan 0.000 0.464 91 E N 1.868 122.114 120.200 0.077 0.000 2.413 91 E HA 0.219 4.570 4.350 0.001 0.000 0.277 91 E C -1.588 175.007 176.600 -0.008 0.000 0.958 91 E CA -0.904 55.517 56.400 0.034 0.000 0.779 91 E CB 2.313 32.030 29.700 0.027 0.000 1.278 91 E HN 0.519 nan 8.360 nan 0.000 0.456 92 D N 1.050 121.447 120.400 -0.005 0.000 2.278 92 D HA 0.419 5.059 4.640 0.001 0.000 0.245 92 D C -1.128 175.170 176.300 -0.004 0.000 1.052 92 D CA -0.128 53.863 54.000 -0.015 0.000 0.834 92 D CB 2.183 42.978 40.800 -0.009 0.000 1.194 92 D HN 0.194 nan 8.370 nan 0.000 0.481 93 T N 0.986 115.551 114.554 0.018 0.000 2.881 93 T HA 0.414 4.764 4.350 0.001 0.000 0.290 93 T C -0.397 174.371 174.700 0.114 0.000 1.000 93 T CA -0.558 61.563 62.100 0.034 0.000 0.978 93 T CB 1.885 70.740 68.868 -0.023 0.000 0.997 93 T HN -0.002 nan 8.240 nan 0.000 0.443 94 V N 4.546 124.502 119.914 0.070 0.000 2.540 94 V HA 0.593 4.713 4.120 0.001 0.000 0.302 94 V C -0.761 175.379 176.094 0.077 0.000 1.035 94 V CA -0.857 61.488 62.300 0.076 0.000 0.873 94 V CB 1.723 33.556 31.823 0.016 0.000 0.992 94 V HN 0.724 nan 8.190 nan 0.000 0.428 95 I N 3.734 124.379 120.570 0.124 0.000 2.545 95 I HA 0.602 4.773 4.170 0.001 0.000 0.292 95 I C -0.153 175.990 176.117 0.044 0.000 1.040 95 I CA -0.570 60.786 61.300 0.092 0.000 1.068 95 I CB 2.215 40.316 38.000 0.168 0.000 1.251 95 I HN 0.687 nan 8.210 nan 0.000 0.424 96 E N 4.257 124.457 120.200 -0.000 0.000 2.317 96 E HA 0.612 4.962 4.350 0.001 0.000 0.270 96 E C -0.947 175.600 176.600 -0.089 0.000 0.885 96 E CA -0.948 55.427 56.400 -0.042 0.000 0.760 96 E CB 3.556 33.226 29.700 -0.049 0.000 1.227 96 E HN 0.375 nan 8.360 nan 0.000 0.434 97 R N 1.896 122.293 120.500 -0.172 0.000 2.538 97 R HA 0.237 4.577 4.340 0.001 0.000 0.292 97 R C -1.825 174.148 176.300 -0.545 0.000 1.008 97 R CA -0.533 55.370 56.100 -0.328 0.000 0.896 97 R CB 1.233 31.325 30.300 -0.346 0.000 1.187 97 R HN 0.398 nan 8.270 nan 0.000 0.440 98 D N 4.006 124.122 120.400 -0.473 0.000 2.344 98 D HA 0.210 4.851 4.640 0.001 0.000 0.239 98 D C -0.246 175.834 176.300 -0.368 0.000 1.064 98 D CA -0.477 53.290 54.000 -0.389 0.000 0.829 98 D CB 0.867 41.569 40.800 -0.164 0.000 1.129 98 D HN 0.449 nan 8.370 nan 0.000 0.506 99 F N 1.920 121.877 119.950 0.011 0.000 2.746 99 F HA 0.375 4.903 4.527 0.001 0.000 0.297 99 F C 1.841 177.644 175.800 0.006 0.000 1.113 99 F CA 0.433 58.438 58.000 0.009 0.000 1.367 99 F CB 0.013 39.018 39.000 0.009 0.000 1.111 99 F HN 0.619 nan 8.300 nan 0.000 0.590 100 G N 0.730 109.609 108.800 0.132 0.000 2.513 100 G HA2 -0.241 3.719 3.960 0.001 0.000 0.227 100 G HA3 -0.241 3.719 3.960 0.001 0.000 0.227 100 G C 0.784 175.731 174.900 0.078 0.000 1.176 100 G CA 0.069 45.220 45.100 0.084 0.000 0.967 100 G HN 0.232 nan 8.290 nan 0.000 0.587 101 E N 1.141 121.378 120.200 0.061 0.000 2.190 101 E HA 0.128 4.479 4.350 0.001 0.000 0.191 101 E C 0.515 177.144 176.600 0.048 0.000 0.978 101 E CA 0.602 57.029 56.400 0.046 0.000 0.839 101 E CB 0.120 29.838 29.700 0.030 0.000 0.787 101 E HN 0.585 nan 8.360 nan 0.000 0.473 102 E N 2.606 122.837 120.200 0.051 0.000 2.003 102 E HA 0.096 4.447 4.350 0.001 0.000 0.279 102 E C -0.765 175.859 176.600 0.039 0.000 1.132 102 E CA -0.073 56.346 56.400 0.032 0.000 0.888 102 E CB 0.462 30.172 29.700 0.017 0.000 1.056 102 E HN 0.042 nan 8.360 nan 0.000 0.399 103 K N 3.324 123.743 120.400 0.032 0.000 2.448 103 K HA 0.111 4.431 4.320 0.001 0.000 0.278 103 K C 0.258 176.836 176.600 -0.036 0.000 1.009 103 K CA 0.407 56.715 56.287 0.035 0.000 0.995 103 K CB 0.635 33.152 32.500 0.028 0.000 0.917 103 K HN 0.285 nan 8.250 nan 0.000 0.481 104 R N 0.745 121.192 120.500 -0.088 0.000 2.873 104 R HA 0.304 4.645 4.340 0.001 0.000 0.264 104 R C -0.575 175.635 176.300 -0.149 0.000 1.026 104 R CA -0.839 55.122 56.100 -0.232 0.000 1.002 104 R CB 1.884 31.801 30.300 -0.639 0.000 1.174 104 R HN 0.481 nan 8.270 nan 0.000 0.488 105 S N 1.949 117.561 115.700 -0.148 0.000 2.499 105 S HA 0.261 4.731 4.470 0.001 0.000 0.275 105 S C 0.273 174.828 174.600 -0.075 0.000 1.257 105 S CA -0.573 57.577 58.200 -0.084 0.000 1.050 105 S CB 0.394 63.552 63.200 -0.070 0.000 0.937 105 S HN 0.273 nan 8.310 nan 0.000 0.490 106 I N 4.725 125.283 120.570 -0.021 0.000 2.436 106 I HA 0.153 4.323 4.170 0.001 0.000 0.289 106 I C 1.241 177.356 176.117 -0.003 0.000 1.083 106 I CA 0.064 61.375 61.300 0.019 0.000 1.372 106 I CB -0.523 37.497 38.000 0.033 0.000 1.408 106 I HN 0.645 nan 8.210 nan 0.000 0.516 107 T N 3.317 117.877 114.554 0.009 0.000 2.919 107 T HA 0.577 4.927 4.350 0.001 0.000 0.282 107 T C 1.287 176.004 174.700 0.027 0.000 1.020 107 T CA -0.845 61.259 62.100 0.006 0.000 0.994 107 T CB 1.610 70.476 68.868 -0.003 0.000 1.180 107 T HN 0.380 nan 8.240 nan 0.000 0.566 108 L N 0.128 121.365 121.223 0.024 0.000 2.093 108 L HA -0.051 4.290 4.340 0.001 0.000 0.208 108 L C 2.479 179.380 176.870 0.052 0.000 1.085 108 L CA 1.345 56.208 54.840 0.039 0.000 0.755 108 L CB -0.478 41.600 42.059 0.032 0.000 0.904 108 L HN 0.730 nan 8.230 nan 0.000 0.435 109 D N 0.173 120.599 120.400 0.043 0.000 2.117 109 D HA -0.195 4.445 4.640 0.001 0.000 0.198 109 D C 2.135 178.475 176.300 0.067 0.000 0.982 109 D CA 1.472 55.501 54.000 0.047 0.000 0.828 109 D CB 0.085 40.905 40.800 0.033 0.000 0.967 109 D HN 0.414 nan 8.370 nan 0.000 0.464 110 I N 0.327 120.945 120.570 0.081 0.000 2.315 110 I HA -0.220 3.951 4.170 0.001 0.000 0.248 110 I C 2.120 178.319 176.117 0.136 0.000 1.117 110 I CA 0.925 62.299 61.300 0.123 0.000 1.404 110 I CB -0.025 38.075 38.000 0.167 0.000 1.071 110 I HN -0.067 nan 8.210 nan 0.000 0.419 111 L N 1.010 122.311 121.223 0.131 0.000 2.056 111 L HA -0.172 4.169 4.340 0.001 0.000 0.207 111 L C 2.928 179.893 176.870 0.157 0.000 1.078 111 L CA 1.620 56.561 54.840 0.169 0.000 0.749 111 L CB -0.837 41.315 42.059 0.155 0.000 0.901 111 L HN 0.424 nan 8.230 nan 0.000 0.433 112 S N -0.454 115.313 115.700 0.111 0.000 2.382 112 S HA -0.199 4.272 4.470 0.001 0.000 0.228 112 S C 1.701 176.341 174.600 0.068 0.000 1.027 112 S CA 1.132 59.383 58.200 0.085 0.000 0.991 112 S CB -0.393 62.844 63.200 0.061 0.000 0.823 112 S HN 0.471 nan 8.310 nan 0.000 0.469 113 E N 1.170 121.413 120.200 0.071 0.000 2.072 113 E HA -0.020 4.330 4.350 0.001 0.000 0.191 113 E C 2.169 178.801 176.600 0.054 0.000 0.985 113 E CA 1.366 57.798 56.400 0.055 0.000 0.801 113 E CB -0.317 29.421 29.700 0.064 0.000 0.750 113 E HN 0.558 nan 8.360 nan 0.000 0.452 114 M N 0.416 120.074 119.600 0.097 0.000 2.175 114 M HA -0.194 4.287 4.480 0.001 0.000 0.264 114 M C 2.470 178.811 176.300 0.068 0.000 1.063 114 M CA 1.315 56.683 55.300 0.113 0.000 1.119 114 M CB -0.117 32.598 32.600 0.192 0.000 1.377 114 M HN 0.074 nan 8.290 nan 0.000 0.415 115 Q N 0.050 119.896 119.800 0.078 0.000 2.119 115 Q HA -0.136 4.204 4.340 0.001 0.000 0.201 115 Q C 1.925 177.816 176.000 -0.181 0.000 0.972 115 Q CA 1.743 57.481 55.803 -0.108 0.000 0.847 115 Q CB 0.132 28.890 28.738 0.033 0.000 0.903 115 Q HN 0.394 nan 8.270 nan 0.000 0.433 116 S N 0.760 116.412 115.700 -0.079 0.000 2.383 116 S HA -0.184 4.286 4.470 0.001 0.000 0.229 116 S C 1.533 176.070 174.600 -0.104 0.000 1.030 116 S CA 1.500 59.651 58.200 -0.082 0.000 1.002 116 S CB -0.212 62.965 63.200 -0.039 0.000 0.829 116 S HN 0.467 nan 8.310 nan 0.000 0.467 117 E N 1.224 121.370 120.200 -0.089 0.000 2.110 117 E HA -0.088 4.263 4.350 0.001 0.000 0.193 117 E C 2.330 178.845 176.600 -0.141 0.000 0.988 117 E CA 0.969 57.318 56.400 -0.085 0.000 0.804 117 E CB -0.231 29.442 29.700 -0.045 0.000 0.745 117 E HN 0.531 nan 8.360 nan 0.000 0.458 118 A N 1.407 124.075 122.820 -0.252 0.000 1.898 118 A HA -0.124 4.197 4.320 0.001 0.000 0.216 118 A C 2.161 179.579 177.584 -0.277 0.000 1.181 118 A CA 0.758 52.576 52.037 -0.365 0.000 0.620 118 A CB -0.352 18.119 19.000 -0.882 0.000 0.819 118 A HN 0.118 nan 8.150 nan 0.000 0.442 119 L N -0.064 121.006 121.223 -0.255 0.000 2.046 119 L HA -0.175 4.166 4.340 0.001 0.000 0.208 119 L C 2.430 179.212 176.870 -0.147 0.000 1.077 119 L CA 2.049 56.772 54.840 -0.195 0.000 0.747 119 L CB -1.373 40.583 42.059 -0.172 0.000 0.896 119 L HN 0.551 nan 8.230 nan 0.000 0.432 120 E N -0.312 119.814 120.200 -0.124 0.000 2.077 120 E HA -0.262 4.088 4.350 0.001 0.000 0.193 120 E C 2.149 178.699 176.600 -0.083 0.000 0.989 120 E CA 1.134 57.479 56.400 -0.092 0.000 0.800 120 E CB -0.004 29.653 29.700 -0.073 0.000 0.746 120 E HN 0.342 nan 8.360 nan 0.000 0.452 121 K N 1.042 121.389 120.400 -0.089 0.000 2.032 121 K HA -0.175 4.145 4.320 0.001 0.000 0.209 121 K C 2.150 178.709 176.600 -0.069 0.000 1.048 121 K CA 1.078 57.322 56.287 -0.072 0.000 0.927 121 K CB -0.084 32.371 32.500 -0.075 0.000 0.712 121 K HN 0.058 nan 8.250 nan 0.000 0.441 122 L N 0.966 122.135 121.223 -0.089 0.000 2.046 122 L HA -0.188 4.152 4.340 0.001 0.000 0.208 122 L C 2.706 179.538 176.870 -0.063 0.000 1.077 122 L CA 1.509 56.304 54.840 -0.075 0.000 0.747 122 L CB -0.435 41.566 42.059 -0.097 0.000 0.896 122 L HN 0.258 nan 8.230 nan 0.000 0.432 123 K N 0.579 120.932 120.400 -0.079 0.000 2.063 123 K HA -0.236 4.085 4.320 0.001 0.000 0.208 123 K C 1.865 178.438 176.600 -0.044 0.000 1.048 123 K CA 1.761 58.007 56.287 -0.068 0.000 0.928 123 K CB -0.021 32.431 32.500 -0.080 0.000 0.713 123 K HN 0.347 nan 8.250 nan 0.000 0.442 124 E N -0.008 120.167 120.200 -0.042 0.000 2.268 124 E HA -0.109 4.242 4.350 0.001 0.000 0.195 124 E C 0.818 177.405 176.600 -0.021 0.000 0.995 124 E CA 0.578 56.960 56.400 -0.030 0.000 0.836 124 E CB 0.040 29.721 29.700 -0.030 0.000 0.763 124 E HN 0.340 nan 8.360 nan 0.000 0.491 125 N N 0.020 118.707 118.700 -0.022 0.000 2.276 125 N HA 0.045 4.785 4.740 0.001 0.000 0.212 125 N C 0.437 175.946 175.510 -0.003 0.000 1.127 125 N CA 0.637 53.680 53.050 -0.011 0.000 0.834 125 N CB 1.259 39.739 38.487 -0.011 0.000 1.014 125 N HN 0.192 nan 8.380 nan 0.000 0.491 126 G N 1.131 109.927 108.800 -0.005 0.000 2.221 126 G HA2 -0.297 3.664 3.960 0.001 0.000 0.265 126 G HA3 -0.297 3.664 3.960 0.001 0.000 0.265 126 G C -0.142 174.768 174.900 0.016 0.000 1.041 126 G CA 0.360 45.464 45.100 0.006 0.000 0.807 126 G HN 0.345 nan 8.290 nan 0.000 0.502 127 K N -0.615 119.784 120.400 -0.002 0.000 2.477 127 K HA 0.679 5.000 4.320 0.001 0.000 0.255 127 K C -0.851 175.721 176.600 -0.046 0.000 0.952 127 K CA -0.762 55.529 56.287 0.006 0.000 0.826 127 K CB 2.107 34.618 32.500 0.017 0.000 1.331 127 K HN 0.057 nan 8.250 nan 0.000 0.437 128 T N 3.321 117.845 114.554 -0.051 0.000 2.841 128 T HA 0.379 4.729 4.350 0.001 0.000 0.285 128 T C -2.729 171.901 174.700 -0.117 0.000 0.991 128 T CA -1.564 60.419 62.100 -0.194 0.000 0.966 128 T CB 1.690 70.276 68.868 -0.470 0.000 0.962 128 T HN 0.356 nan 8.240 nan 0.000 0.438 129 P HA 0.347 nan 4.420 nan 0.000 0.285 129 P C 0.046 177.312 177.300 -0.057 0.000 1.259 129 P CA -0.481 62.581 63.100 -0.063 0.000 0.794 129 P CB 1.434 33.081 31.700 -0.089 0.000 0.940 130 L N 2.307 123.533 121.223 0.005 0.000 2.470 130 L HA 0.185 4.526 4.340 0.001 0.000 0.219 130 L C 0.333 176.986 176.870 -0.361 0.000 1.071 130 L CA 0.584 55.369 54.840 -0.091 0.000 0.850 130 L CB -0.192 41.840 42.059 -0.045 0.000 1.040 130 L HN 0.490 nan 8.230 nan 0.000 0.475 131 H N -0.419 118.681 119.070 0.051 0.000 2.840 131 H HA 0.430 4.986 4.556 -0.000 0.000 0.340 131 H C -0.723 174.646 175.328 0.069 0.000 1.004 131 H CA -0.320 55.790 56.048 0.103 0.000 1.288 131 H CB 1.663 31.524 29.762 0.166 0.000 1.607 131 H HN -0.087 nan 8.280 nan 0.000 0.522 132 I N 5.138 125.781 120.570 0.122 0.000 2.377 132 I HA 0.045 4.215 4.170 0.001 0.000 0.282 132 I C 0.161 176.295 176.117 0.029 0.000 1.091 132 I CA -0.378 60.912 61.300 -0.017 0.000 1.207 132 I CB -0.022 37.998 38.000 0.033 0.000 1.429 132 I HN 0.628 nan 8.210 nan 0.000 0.491 133 F N 2.302 122.304 119.950 0.087 0.000 2.797 133 F HA 0.326 4.853 4.527 -0.001 0.000 0.302 133 F C 0.693 176.507 175.800 0.023 0.000 1.130 133 F CA -0.366 57.669 58.000 0.058 0.000 1.387 133 F CB -0.107 38.904 39.000 0.017 0.000 1.107 133 F HN 0.252 nan 8.300 nan 0.000 0.577 134 S N 0.550 116.147 115.700 -0.172 0.000 2.572 134 S HA 0.553 5.023 4.470 0.001 0.000 0.274 134 S C -1.309 173.188 174.600 -0.171 0.000 1.150 134 S CA -0.789 57.365 58.200 -0.077 0.000 0.944 134 S CB 1.103 64.288 63.200 -0.024 0.000 1.071 134 S HN 0.268 nan 8.310 nan 0.000 0.479 135 K N 3.156 123.469 120.400 -0.145 0.000 2.578 135 K HA 0.365 4.686 4.320 0.001 0.000 0.250 135 K C -0.893 175.495 176.600 -0.353 0.000 0.955 135 K CA -0.718 55.344 56.287 -0.374 0.000 0.825 135 K CB 2.081 34.362 32.500 -0.365 0.000 1.151 135 K HN 0.669 nan 8.250 nan 0.000 0.432 136 R N 3.004 123.224 120.500 -0.465 0.000 2.494 136 R HA 0.321 4.662 4.340 0.001 0.000 0.305 136 R C -1.446 174.612 176.300 -0.404 0.000 0.959 136 R CA -0.501 55.474 56.100 -0.207 0.000 0.864 136 R CB 0.729 30.986 30.300 -0.071 0.000 1.159 136 R HN 0.474 nan 8.270 nan 0.000 0.446 137 Y N 4.313 124.591 120.300 -0.036 0.000 2.402 137 Y HA 0.289 4.840 4.550 0.002 0.000 0.332 137 Y C -0.186 175.685 175.900 -0.048 0.000 0.960 137 Y CA -1.082 56.982 58.100 -0.059 0.000 1.228 137 Y CB 1.413 39.846 38.460 -0.045 0.000 1.120 137 Y HN 0.481 nan 8.280 nan 0.000 0.491 138 L N 5.445 126.701 121.223 0.056 0.000 2.278 138 L HA 0.449 4.789 4.340 0.001 0.000 0.287 138 L C -1.062 175.830 176.870 0.036 0.000 1.072 138 L CA -0.090 54.767 54.840 0.027 0.000 0.819 138 L CB 0.067 42.124 42.059 -0.003 0.000 1.176 138 L HN 0.543 nan 8.230 nan 0.000 0.435 139 L N 5.330 126.572 121.223 0.030 0.000 2.282 139 L HA 0.401 4.741 4.340 0.001 0.000 0.288 139 L C -0.024 176.857 176.870 0.017 0.000 1.033 139 L CA -0.872 53.987 54.840 0.031 0.000 0.807 139 L CB 1.145 43.220 42.059 0.027 0.000 1.209 139 L HN 0.604 nan 8.230 nan 0.000 0.423 140 D N 1.869 122.282 120.400 0.021 0.000 2.708 140 D HA -0.212 4.428 4.640 0.001 0.000 0.236 140 D C 0.190 176.493 176.300 0.004 0.000 1.146 140 D CA 1.075 55.084 54.000 0.015 0.000 0.662 140 D CB -0.887 39.924 40.800 0.019 0.000 1.059 140 D HN 0.770 nan 8.370 nan 0.000 0.428 141 D N -1.459 118.940 120.400 -0.002 0.000 2.931 141 D HA -0.265 4.375 4.640 0.001 0.000 0.228 141 D C 1.032 177.330 176.300 -0.004 0.000 1.180 141 D CA 1.786 55.783 54.000 -0.006 0.000 0.784 141 D CB -0.464 40.331 40.800 -0.007 0.000 1.093 141 D HN 0.741 nan 8.370 nan 0.000 0.421 142 E N -0.401 119.797 120.200 -0.003 0.000 2.831 142 E HA 0.071 4.421 4.350 0.001 0.000 0.254 142 E C 0.832 177.426 176.600 -0.011 0.000 1.015 142 E CA -0.543 55.853 56.400 -0.006 0.000 1.016 142 E CB 0.694 30.391 29.700 -0.005 0.000 2.665 142 E HN 0.159 nan 8.360 nan 0.000 0.583 143 R N 1.483 121.974 120.500 -0.016 0.000 2.532 143 R HA 0.378 4.719 4.340 0.001 0.000 0.272 143 R C -0.452 175.828 176.300 -0.033 0.000 1.032 143 R CA -0.350 55.732 56.100 -0.031 0.000 1.089 143 R CB 0.632 30.905 30.300 -0.044 0.000 1.098 143 R HN 0.236 nan 8.270 nan 0.000 0.526 144 I N 2.444 122.981 120.570 -0.056 0.000 2.377 144 I HA 0.294 4.465 4.170 0.001 0.000 0.293 144 I C 0.227 176.241 176.117 -0.172 0.000 0.987 144 I CA -1.173 60.094 61.300 -0.055 0.000 1.185 144 I CB 1.906 39.895 38.000 -0.018 0.000 1.341 144 I HN 0.545 nan 8.210 nan 0.000 0.455 145 V N 2.146 121.986 119.914 -0.123 0.000 3.046 145 V HA 0.498 4.619 4.120 0.001 0.000 0.316 145 V C -0.249 175.812 176.094 -0.055 0.000 1.104 145 V CA -0.442 61.696 62.300 -0.271 0.000 1.006 145 V CB 2.023 33.749 31.823 -0.162 0.000 1.058 145 V HN 0.573 nan 8.190 nan 0.000 0.440 146 F N 0.234 120.234 119.950 0.084 0.000 2.714 146 F HA 0.463 4.991 4.527 0.001 0.000 0.294 146 F C 0.919 176.749 175.800 0.051 0.000 1.120 146 F CA -0.149 57.933 58.000 0.137 0.000 1.398 146 F CB -0.105 38.945 39.000 0.084 0.000 1.120 146 F HN 0.672 nan 8.300 nan 0.000 0.589 147 N N 0.556 119.243 118.700 -0.022 0.000 2.572 147 N HA 0.208 4.949 4.740 0.001 0.000 0.287 147 N C -2.438 172.863 175.510 -0.349 0.000 1.136 147 N CA -1.502 51.390 53.050 -0.265 0.000 0.900 147 N CB 2.039 40.486 38.487 -0.067 0.000 1.484 147 N HN -0.215 nan 8.380 nan 0.000 0.526 148 P HA 0.121 nan 4.420 nan 0.000 0.251 148 P C 0.313 177.504 177.300 -0.180 0.000 1.223 148 P CA 0.032 62.933 63.100 -0.333 0.000 0.796 148 P CB 0.751 32.228 31.700 -0.372 0.000 1.068 149 L N 1.243 122.366 121.223 -0.167 0.000 2.506 149 L HA -0.050 4.291 4.340 0.001 0.000 0.281 149 L C 1.001 177.835 176.870 -0.061 0.000 1.228 149 L CA 0.661 55.450 54.840 -0.086 0.000 0.850 149 L CB -0.442 41.579 42.059 -0.063 0.000 1.110 149 L HN -0.028 nan 8.230 nan 0.000 0.496 150 D N 0.259 120.634 120.400 -0.042 0.000 2.978 150 D HA -0.206 4.435 4.640 0.001 0.000 0.205 150 D C -0.117 176.163 176.300 -0.034 0.000 1.093 150 D CA 1.372 55.352 54.000 -0.033 0.000 1.006 150 D CB -0.631 40.152 40.800 -0.028 0.000 1.116 150 D HN 0.392 nan 8.370 nan 0.000 0.419 151 M N -0.184 119.392 119.600 -0.040 0.000 2.478 151 M HA 0.323 4.804 4.480 0.001 0.000 0.327 151 M C 0.338 176.627 176.300 -0.019 0.000 1.187 151 M CA -0.355 54.925 55.300 -0.032 0.000 1.022 151 M CB 2.078 34.653 32.600 -0.042 0.000 1.629 151 M HN -0.307 nan 8.290 nan 0.000 0.461 152 K N 1.340 121.733 120.400 -0.012 0.000 2.244 152 K HA 0.791 5.112 4.320 0.001 0.000 0.260 152 K C -1.214 175.401 176.600 0.026 0.000 0.951 152 K CA -0.505 55.780 56.287 -0.003 0.000 0.826 152 K CB 2.001 34.493 32.500 -0.014 0.000 1.108 152 K HN 0.771 nan 8.250 nan 0.000 0.433 153 A N 0.711 123.571 122.820 0.066 0.000 2.587 153 A HA 0.380 4.701 4.320 0.001 0.000 0.293 153 A C 0.309 178.015 177.584 0.202 0.000 1.087 153 A CA -0.672 51.431 52.037 0.111 0.000 0.692 153 A CB 1.377 20.448 19.000 0.118 0.000 1.291 153 A HN 0.686 nan 8.150 nan 0.000 0.407 154 S N -0.102 115.704 115.700 0.175 0.000 2.524 154 S HA 0.273 4.744 4.470 0.001 0.000 0.216 154 S C 0.422 175.149 174.600 0.211 0.000 0.987 154 S CA 0.710 59.047 58.200 0.228 0.000 0.909 154 S CB -0.114 63.157 63.200 0.119 0.000 0.781 154 S HN 0.762 nan 8.310 nan 0.000 0.521 155 K N 0.006 120.473 120.400 0.113 0.000 2.557 155 K HA 0.617 4.937 4.320 0.001 0.000 0.261 155 K C -2.275 174.315 176.600 -0.017 0.000 0.932 155 K CA -0.796 55.463 56.287 -0.048 0.000 0.829 155 K CB 2.062 34.534 32.500 -0.046 0.000 1.358 155 K HN 0.285 nan 8.250 nan 0.000 0.430 156 I N 2.329 122.848 120.570 -0.086 0.000 2.607 156 I HA 0.653 4.824 4.170 0.001 0.000 0.290 156 I C -1.774 174.329 176.117 -0.025 0.000 1.129 156 I CA -0.457 60.843 61.300 -0.001 0.000 1.042 156 I CB 1.932 39.981 38.000 0.081 0.000 1.242 156 I HN 0.777 nan 8.210 nan 0.000 0.421 157 A N 8.176 130.994 122.820 -0.003 0.000 2.355 157 A HA 0.852 5.172 4.320 0.001 0.000 0.317 157 A C -1.223 176.325 177.584 -0.060 0.000 1.094 157 A CA -0.542 51.479 52.037 -0.026 0.000 0.764 157 A CB 1.199 20.179 19.000 -0.032 0.000 1.230 157 A HN 0.646 nan 8.150 nan 0.000 0.448 158 I N 1.259 121.760 120.570 -0.115 0.000 2.498 158 I HA 0.361 4.532 4.170 0.001 0.000 0.290 158 I C -0.210 175.681 176.117 -0.377 0.000 1.032 158 I CA -0.310 60.761 61.300 -0.382 0.000 1.073 158 I CB 2.199 39.860 38.000 -0.565 0.000 1.251 158 I HN 0.833 nan 8.210 nan 0.000 0.426 159 E N 6.136 126.060 120.200 -0.459 0.000 2.113 159 E HA 0.371 4.721 4.350 0.001 0.000 0.273 159 E C -1.786 174.587 176.600 -0.380 0.000 0.924 159 E CA -0.572 55.670 56.400 -0.263 0.000 0.764 159 E CB 0.937 30.541 29.700 -0.161 0.000 1.104 159 E HN 0.386 nan 8.360 nan 0.000 0.406 160 Y N 2.314 122.501 120.300 -0.189 0.000 2.328 160 Y HA 0.307 4.858 4.550 0.002 0.000 0.337 160 Y C 0.168 175.919 175.900 -0.249 0.000 1.008 160 Y CA -0.766 57.204 58.100 -0.217 0.000 1.129 160 Y CB 1.987 40.341 38.460 -0.177 0.000 1.185 160 Y HN 0.288 nan 8.280 nan 0.000 0.476 161 T N 3.121 117.523 114.554 -0.254 0.000 2.794 161 T HA 0.673 5.023 4.350 0.001 0.000 0.280 161 T C -0.362 173.826 174.700 -0.854 0.000 0.987 161 T CA -0.824 61.006 62.100 -0.449 0.000 0.993 161 T CB 0.979 69.571 68.868 -0.461 0.000 0.939 161 T HN 0.702 nan 8.240 nan 0.000 0.449 162 S N 1.948 117.324 115.700 -0.541 0.000 2.656 162 S HA 0.725 5.195 4.470 0.001 0.000 0.273 162 S C -1.464 173.190 174.600 0.089 0.000 1.168 162 S CA -1.045 56.947 58.200 -0.348 0.000 0.817 162 S CB 1.126 64.239 63.200 -0.146 0.000 1.146 162 S HN 0.422 nan 8.310 nan 0.000 0.475 163 I N 2.720 123.433 120.570 0.239 0.000 2.339 163 I HA 0.546 4.716 4.170 0.001 0.000 0.290 163 I C 0.221 176.435 176.117 0.163 0.000 0.994 163 I CA -0.629 60.806 61.300 0.224 0.000 1.191 163 I CB 0.988 39.089 38.000 0.169 0.000 1.343 163 I HN 0.794 nan 8.210 nan 0.000 0.458 164 V N 5.714 125.732 119.914 0.172 0.000 3.103 164 V HA 0.873 4.994 4.120 0.001 0.000 0.318 164 V C -0.652 175.626 176.094 0.307 0.000 1.114 164 V CA -0.753 61.652 62.300 0.176 0.000 1.020 164 V CB 2.463 34.348 31.823 0.104 0.000 1.085 164 V HN 0.461 nan 8.190 nan 0.000 0.446 165 V N 1.411 121.505 119.914 0.301 0.000 3.049 165 V HA 0.685 4.806 4.120 0.001 0.000 0.309 165 V C -2.734 173.498 176.094 0.230 0.000 1.148 165 V CA -2.287 60.225 62.300 0.353 0.000 0.990 165 V CB 2.747 34.916 31.823 0.577 0.000 1.039 165 V HN 0.981 nan 8.190 nan 0.000 0.430 166 P HA 0.083 nan 4.420 nan 0.000 0.266 166 P C 0.512 177.911 177.300 0.165 0.000 1.195 166 P CA 0.135 63.314 63.100 0.130 0.000 0.768 166 P CB 0.586 32.344 31.700 0.096 0.000 0.838 167 L N 4.768 126.057 121.223 0.111 0.000 2.042 167 L HA -0.220 4.120 4.340 0.001 0.000 0.210 167 L C 1.861 178.826 176.870 0.158 0.000 1.076 167 L CA 2.054 56.965 54.840 0.118 0.000 0.749 167 L CB -0.805 41.283 42.059 0.048 0.000 0.893 167 L HN 0.279 nan 8.230 nan 0.000 0.432 168 K N -1.312 119.151 120.400 0.105 0.000 2.057 168 K HA -0.134 4.186 4.320 0.001 0.000 0.207 168 K C 1.920 178.580 176.600 0.100 0.000 1.049 168 K CA 1.555 57.889 56.287 0.077 0.000 0.931 168 K CB -0.322 32.204 32.500 0.043 0.000 0.714 168 K HN 0.269 nan 8.250 nan 0.000 0.440 169 V N 0.640 120.646 119.914 0.154 0.000 2.261 169 V HA -0.286 3.835 4.120 0.001 0.000 0.246 169 V C 2.051 178.301 176.094 0.261 0.000 1.047 169 V CA 1.812 64.235 62.300 0.204 0.000 1.015 169 V CB -0.630 31.352 31.823 0.266 0.000 0.642 169 V HN 0.267 nan 8.190 nan 0.000 0.446 170 Y N 1.262 121.691 120.300 0.216 0.000 2.114 170 Y HA -0.297 4.251 4.550 -0.003 0.000 0.282 170 Y C 2.606 178.614 175.900 0.180 0.000 1.165 170 Y CA 2.329 60.573 58.100 0.240 0.000 1.148 170 Y CB -0.251 38.341 38.460 0.219 0.000 0.972 170 Y HN 0.352 nan 8.280 nan 0.000 0.504 171 E N -0.416 119.903 120.200 0.199 0.000 2.110 171 E HA -0.245 4.106 4.350 0.001 0.000 0.193 171 E C 2.214 178.747 176.600 -0.112 0.000 0.988 171 E CA 1.523 57.954 56.400 0.051 0.000 0.804 171 E CB -0.219 29.512 29.700 0.052 0.000 0.745 171 E HN 0.595 nan 8.360 nan 0.000 0.458 172 M N -0.257 119.255 119.600 -0.146 0.000 2.067 172 M HA -0.145 4.335 4.480 0.001 0.000 0.260 172 M C 2.041 178.112 176.300 -0.381 0.000 1.069 172 M CA 1.582 56.682 55.300 -0.333 0.000 1.117 172 M CB -0.394 32.048 32.600 -0.263 0.000 1.334 172 M HN 0.084 nan 8.290 nan 0.000 0.407 173 F N -0.887 118.884 119.950 -0.297 0.000 2.102 173 F HA -0.253 4.273 4.527 -0.003 0.000 0.298 173 F C 2.443 178.149 175.800 -0.156 0.000 1.105 173 F CA 1.631 59.452 58.000 -0.297 0.000 1.239 173 F CB -0.816 37.831 39.000 -0.588 0.000 0.991 173 F HN 0.056 nan 8.300 nan 0.000 0.474 174 Y N 0.932 121.167 120.300 -0.109 0.000 2.128 174 Y HA -0.311 4.238 4.550 -0.001 0.000 0.284 174 Y C 2.411 178.342 175.900 0.051 0.000 1.154 174 Y CA 2.060 60.169 58.100 0.016 0.000 1.149 174 Y CB -0.826 37.483 38.460 -0.252 0.000 0.976 174 Y HN 0.054 nan 8.280 nan 0.000 0.505 175 N N -0.557 118.169 118.700 0.042 0.000 2.043 175 N HA -0.236 4.504 4.740 0.001 0.000 0.193 175 N C 1.718 177.135 175.510 -0.154 0.000 1.037 175 N CA 2.261 55.230 53.050 -0.134 0.000 0.851 175 N CB -0.637 37.565 38.487 -0.476 0.000 1.027 175 N HN 0.393 nan 8.380 nan 0.000 0.422 176 F N -0.068 119.884 119.950 0.002 0.000 2.234 176 F HA -0.010 4.514 4.527 -0.006 0.000 0.299 176 F C 1.976 177.793 175.800 0.029 0.000 1.087 176 F CA 0.268 58.282 58.000 0.023 0.000 1.340 176 F CB -0.066 38.942 39.000 0.013 0.000 1.031 176 F HN 0.063 nan 8.300 nan 0.000 0.500 177 L N -0.172 121.121 121.223 0.118 0.000 2.109 177 L HA -0.193 4.148 4.340 0.001 0.000 0.207 177 L C 2.573 179.299 176.870 -0.240 0.000 1.086 177 L CA 1.089 55.820 54.840 -0.182 0.000 0.760 177 L CB -0.668 41.056 42.059 -0.559 0.000 0.910 177 L HN 0.183 nan 8.230 nan 0.000 0.437 178 Q N 0.228 119.999 119.800 -0.049 0.000 2.197 178 Q HA -0.304 4.037 4.340 0.001 0.000 0.207 178 Q C 1.612 177.636 176.000 0.040 0.000 0.984 178 Q CA 2.249 58.120 55.803 0.113 0.000 0.869 178 Q CB 0.010 28.801 28.738 0.088 0.000 0.906 178 Q HN 0.447 nan 8.270 nan 0.000 0.426 179 D N -1.437 118.980 120.400 0.027 0.000 2.213 179 D HA -0.055 4.586 4.640 0.001 0.000 0.205 179 D C 1.339 177.625 176.300 -0.025 0.000 0.961 179 D CA 1.494 55.509 54.000 0.025 0.000 0.853 179 D CB 0.207 41.050 40.800 0.072 0.000 0.967 179 D HN 0.230 nan 8.370 nan 0.000 0.496 180 T N -0.857 113.652 114.554 -0.075 0.000 2.866 180 T HA 0.082 4.433 4.350 0.001 0.000 0.250 180 T C 0.787 175.373 174.700 -0.191 0.000 1.033 180 T CA 0.277 62.295 62.100 -0.137 0.000 1.145 180 T CB 0.201 68.952 68.868 -0.195 0.000 0.866 180 T HN -0.134 nan 8.240 nan 0.000 0.434 181 V N 3.629 123.373 119.914 -0.284 0.000 2.223 181 V HA 0.158 4.279 4.120 0.001 0.000 0.249 181 V C 0.284 176.278 176.094 -0.166 0.000 1.233 181 V CA -0.211 61.856 62.300 -0.389 0.000 1.131 181 V CB -0.430 30.966 31.823 -0.712 0.000 1.298 181 V HN 0.367 nan 8.190 nan 0.000 0.498 182 K N 2.689 123.036 120.400 -0.088 0.000 2.686 182 K HA 0.292 4.613 4.320 0.001 0.000 0.244 182 K C 0.296 176.922 176.600 0.042 0.000 1.262 182 K CA 0.169 56.452 56.287 -0.005 0.000 1.199 182 K CB 0.020 32.518 32.500 -0.004 0.000 1.428 182 K HN 0.533 nan 8.250 nan 0.000 0.247 183 S N 1.034 116.784 115.700 0.085 0.000 2.565 183 S HA 0.307 4.777 4.470 0.001 0.000 0.274 183 S C -2.807 171.934 174.600 0.235 0.000 1.144 183 S CA -1.367 56.932 58.200 0.165 0.000 0.849 183 S CB 1.241 64.606 63.200 0.275 0.000 1.103 183 S HN 0.134 nan 8.310 nan 0.000 0.455 184 P HA 0.379 nan 4.420 nan 0.000 0.267 184 P C -0.955 176.509 177.300 0.273 0.000 1.200 184 P CA 0.085 63.261 63.100 0.126 0.000 0.772 184 P CB -0.155 31.592 31.700 0.078 0.000 0.855 185 F N -1.664 118.345 119.950 0.098 0.000 2.668 185 F HA 0.570 5.097 4.527 -0.001 0.000 0.309 185 F C -1.410 174.482 175.800 0.154 0.000 1.117 185 F CA -1.269 56.812 58.000 0.135 0.000 0.951 185 F CB 1.602 40.642 39.000 0.067 0.000 1.323 185 F HN 0.296 nan 8.300 nan 0.000 0.451 186 Q N 2.545 122.579 119.800 0.391 0.000 2.340 186 Q HA 0.619 4.960 4.340 0.001 0.000 0.268 186 Q C -1.839 174.414 176.000 0.421 0.000 1.031 186 Q CA -0.842 55.148 55.803 0.312 0.000 0.804 186 Q CB 2.198 31.065 28.738 0.214 0.000 1.286 186 Q HN 0.915 nan 8.270 nan 0.000 0.448 187 L N 3.393 124.887 121.223 0.452 0.000 2.334 187 L HA 0.548 4.888 4.340 0.001 0.000 0.277 187 L C -0.162 176.877 176.870 0.281 0.000 1.075 187 L CA -0.294 54.816 54.840 0.450 0.000 0.804 187 L CB 1.179 43.574 42.059 0.559 0.000 1.174 187 L HN 0.588 nan 8.230 nan 0.000 0.438 188 K N 0.873 121.396 120.400 0.205 0.000 2.466 188 K HA 0.386 4.707 4.320 0.001 0.000 0.260 188 K C -1.000 175.563 176.600 -0.062 0.000 1.011 188 K CA -0.774 55.529 56.287 0.028 0.000 0.871 188 K CB 2.176 34.749 32.500 0.123 0.000 1.404 188 K HN 0.461 nan 8.250 nan 0.000 0.450 189 S N 0.220 115.921 115.700 0.003 0.000 2.489 189 S HA 0.038 4.509 4.470 0.001 0.000 0.277 189 S C 1.069 175.547 174.600 -0.203 0.000 1.230 189 S CA -0.252 57.591 58.200 -0.595 0.000 1.053 189 S CB 1.151 63.675 63.200 -1.127 0.000 0.955 189 S HN 0.636 nan 8.310 nan 0.000 0.488 190 S N 3.960 119.615 115.700 -0.075 0.000 2.382 190 S HA -0.105 4.366 4.470 0.001 0.000 0.228 190 S C 1.708 176.323 174.600 0.026 0.000 1.027 190 S CA 1.390 59.610 58.200 0.033 0.000 0.991 190 S CB -0.559 62.697 63.200 0.093 0.000 0.823 190 S HN 0.762 nan 8.310 nan 0.000 0.469 191 L N 1.566 122.812 121.223 0.038 0.000 2.056 191 L HA 0.029 4.370 4.340 0.001 0.000 0.207 191 L C 2.274 179.127 176.870 -0.027 0.000 1.078 191 L CA 1.672 56.537 54.840 0.042 0.000 0.749 191 L CB -0.898 41.238 42.059 0.129 0.000 0.901 191 L HN 0.204 nan 8.230 nan 0.000 0.433 192 V N -0.958 118.865 119.914 -0.151 0.000 2.295 192 V HA -0.260 3.861 4.120 0.001 0.000 0.246 192 V C 2.578 178.615 176.094 -0.094 0.000 1.049 192 V CA 1.915 64.091 62.300 -0.206 0.000 1.024 192 V CB -0.793 30.629 31.823 -0.667 0.000 0.648 192 V HN 0.490 nan 8.190 nan 0.000 0.447 193 S N -0.480 115.194 115.700 -0.043 0.000 2.399 193 S HA -0.196 4.274 4.470 0.001 0.000 0.231 193 S C 2.072 176.706 174.600 0.057 0.000 1.022 193 S CA 1.846 60.081 58.200 0.059 0.000 0.983 193 S CB -0.375 62.894 63.200 0.115 0.000 0.803 193 S HN 0.692 nan 8.310 nan 0.000 0.480 194 T N 2.284 116.858 114.554 0.034 0.000 2.708 194 T HA -0.061 4.290 4.350 0.001 0.000 0.266 194 T C 2.164 176.854 174.700 -0.018 0.000 1.037 194 T CA 1.274 63.392 62.100 0.030 0.000 1.146 194 T CB -0.502 68.379 68.868 0.022 0.000 0.865 194 T HN 0.470 nan 8.240 nan 0.000 0.435 195 A N 1.714 124.503 122.820 -0.051 0.000 1.908 195 A HA -0.135 4.185 4.320 0.001 0.000 0.218 195 A C 2.279 179.723 177.584 -0.234 0.000 1.181 195 A CA 1.349 53.283 52.037 -0.172 0.000 0.627 195 A CB -0.423 18.467 19.000 -0.183 0.000 0.818 195 A HN 0.318 nan 8.150 nan 0.000 0.445 196 E N -0.486 119.640 120.200 -0.124 0.000 2.204 196 E HA -0.111 4.240 4.350 0.001 0.000 0.195 196 E C 1.992 178.572 176.600 -0.034 0.000 0.990 196 E CA 1.079 57.435 56.400 -0.073 0.000 0.821 196 E CB -0.585 29.142 29.700 0.046 0.000 0.750 196 E HN 0.600 nan 8.360 nan 0.000 0.477 197 G N 0.583 109.392 108.800 0.016 0.000 2.712 197 G HA2 -0.030 3.931 3.960 0.001 0.000 0.212 197 G HA3 -0.030 3.931 3.960 0.001 0.000 0.212 197 G C 1.552 176.413 174.900 -0.065 0.000 1.142 197 G CA 0.848 45.994 45.100 0.078 0.000 0.789 197 G HN 0.287 nan 8.290 nan 0.000 0.535 198 V N -2.659 117.178 119.914 -0.128 0.000 3.539 198 V HA 0.474 4.595 4.120 0.001 0.000 0.262 198 V C 0.929 176.892 176.094 -0.218 0.000 1.381 198 V CA -0.293 61.901 62.300 -0.178 0.000 1.060 198 V CB -0.297 31.454 31.823 -0.121 0.000 0.842 198 V HN 0.053 nan 8.190 nan 0.000 0.445 199 L N 2.831 123.910 121.223 -0.240 0.000 2.436 199 L HA 0.510 4.850 4.340 0.001 0.000 0.265 199 L C 0.885 177.614 176.870 -0.235 0.000 1.168 199 L CA 0.406 55.095 54.840 -0.252 0.000 0.815 199 L CB 1.229 43.080 42.059 -0.347 0.000 1.109 199 L HN 0.466 nan 8.230 nan 0.000 0.462 200 T N -2.838 111.599 114.554 -0.196 0.000 2.934 200 T HA 0.182 4.533 4.350 0.001 0.000 0.283 200 T C 0.986 175.601 174.700 -0.141 0.000 1.005 200 T CA -0.650 61.348 62.100 -0.170 0.000 1.041 200 T CB 1.535 70.318 68.868 -0.142 0.000 1.042 200 T HN 0.584 nan 8.240 nan 0.000 0.505 201 T N 2.376 116.862 114.554 -0.114 0.000 2.720 201 T HA -0.005 4.346 4.350 0.001 0.000 0.268 201 T C -0.892 173.769 174.700 -0.064 0.000 1.037 201 T CA 1.517 63.569 62.100 -0.080 0.000 1.144 201 T CB -1.318 67.516 68.868 -0.058 0.000 0.864 201 T HN 0.566 nan 8.240 nan 0.000 0.444 202 P HA -0.022 nan 4.420 nan 0.000 0.217 202 P C 1.390 178.659 177.300 -0.051 0.000 1.150 202 P CA 0.997 64.067 63.100 -0.050 0.000 0.832 202 P CB 0.015 31.684 31.700 -0.050 0.000 0.787 203 E N -0.133 120.024 120.200 -0.071 0.000 2.051 203 E HA -0.173 4.177 4.350 0.001 0.000 0.192 203 E C 1.890 178.454 176.600 -0.060 0.000 0.991 203 E CA 1.123 57.479 56.400 -0.072 0.000 0.799 203 E CB -0.280 29.358 29.700 -0.104 0.000 0.748 203 E HN 0.275 nan 8.360 nan 0.000 0.449 204 K N 0.492 120.844 120.400 -0.081 0.000 2.147 204 K HA -0.173 4.148 4.320 0.001 0.000 0.205 204 K C 1.808 178.432 176.600 0.040 0.000 1.049 204 K CA 1.451 57.725 56.287 -0.022 0.000 0.936 204 K CB -0.034 32.430 32.500 -0.060 0.000 0.722 204 K HN 0.088 nan 8.250 nan 0.000 0.446 205 D N 0.679 121.079 120.400 -0.000 0.000 2.110 205 D HA -0.075 4.565 4.640 0.001 0.000 0.202 205 D C 1.764 178.060 176.300 -0.007 0.000 0.975 205 D CA 1.060 55.059 54.000 -0.001 0.000 0.839 205 D CB 0.246 41.038 40.800 -0.013 0.000 0.996 205 D HN -0.020 nan 8.370 nan 0.000 0.464 206 R N -0.662 119.829 120.500 -0.015 0.000 2.200 206 R HA 0.301 4.642 4.340 0.001 0.000 0.208 206 R C 0.378 176.664 176.300 -0.023 0.000 1.033 206 R CA 0.773 56.862 56.100 -0.019 0.000 1.000 206 R CB 0.440 30.727 30.300 -0.022 0.000 0.906 206 R HN 0.249 nan 8.270 nan 0.000 0.462 207 G N 0.486 109.276 108.800 -0.017 0.000 3.162 207 G HA2 0.077 4.038 3.960 0.001 0.000 0.599 207 G HA3 0.077 4.038 3.960 0.001 0.000 0.599 207 G C -1.439 173.449 174.900 -0.019 0.000 1.335 207 G CA -0.630 44.456 45.100 -0.024 0.000 1.091 207 G HN 0.088 nan 8.290 nan 0.000 0.570 208 V N 2.226 122.141 119.914 0.002 0.000 3.204 208 V HA 0.825 4.946 4.120 0.001 0.000 0.298 208 V C -1.065 175.063 176.094 0.057 0.000 1.328 208 V CA -0.572 61.735 62.300 0.011 0.000 1.035 208 V CB 2.350 34.159 31.823 -0.023 0.000 1.095 208 V HN 1.341 nan 8.190 nan 0.000 0.442 209 V N 4.712 124.674 119.914 0.080 0.000 2.540 209 V HA 0.626 4.746 4.120 0.001 0.000 0.302 209 V C -0.493 175.647 176.094 0.077 0.000 1.035 209 V CA -0.585 61.807 62.300 0.153 0.000 0.873 209 V CB 1.955 33.936 31.823 0.263 0.000 0.992 209 V HN 0.679 nan 8.190 nan 0.000 0.428 210 V N 5.133 125.102 119.914 0.090 0.000 2.435 210 V HA 0.497 4.617 4.120 0.001 0.000 0.290 210 V C -0.324 175.778 176.094 0.013 0.000 1.030 210 V CA -0.537 61.774 62.300 0.019 0.000 0.881 210 V CB 2.001 33.828 31.823 0.006 0.000 0.983 210 V HN 0.606 nan 8.190 nan 0.000 0.445 211 V N 4.322 124.227 119.914 -0.015 0.000 2.326 211 V HA 0.350 4.471 4.120 0.001 0.000 0.281 211 V C -0.084 176.011 176.094 0.002 0.000 1.015 211 V CA -0.699 61.599 62.300 -0.002 0.000 0.823 211 V CB 1.439 33.272 31.823 0.016 0.000 1.009 211 V HN 0.907 nan 8.190 nan 0.000 0.436 212 N N 4.689 123.389 118.700 0.000 0.000 2.437 212 N HA 0.354 5.094 4.740 0.001 0.000 0.243 212 N C -0.250 175.240 175.510 -0.033 0.000 1.041 212 N CA -0.362 52.680 53.050 -0.014 0.000 0.940 212 N CB 0.717 39.192 38.487 -0.021 0.000 1.133 212 N HN 0.659 nan 8.380 nan 0.000 0.506 213 L N 3.090 124.306 121.223 -0.012 0.000 2.391 213 L HA 0.316 4.656 4.340 0.001 0.000 0.249 213 L C 1.381 178.239 176.870 -0.021 0.000 1.308 213 L CA -0.658 54.179 54.840 -0.005 0.000 1.209 213 L CB -0.486 41.586 42.059 0.023 0.000 1.401 213 L HN 0.551 nan 8.230 nan 0.000 0.416 214 G N -0.770 107.967 108.800 -0.105 0.000 2.621 214 G HA2 -0.013 3.947 3.960 0.001 0.000 0.271 214 G HA3 -0.013 3.947 3.960 0.001 0.000 0.271 214 G C 0.182 175.074 174.900 -0.014 0.000 1.236 214 G CA -0.248 44.780 45.100 -0.119 0.000 0.958 214 G HN 0.381 nan 8.290 nan 0.000 0.512 215 Y N -0.131 120.121 120.300 -0.080 0.000 2.130 215 Y HA -0.100 4.449 4.550 -0.001 0.000 0.287 215 Y C 2.684 178.601 175.900 0.028 0.000 1.124 215 Y CA 2.350 60.450 58.100 -0.000 0.000 1.118 215 Y CB -0.236 38.237 38.460 0.023 0.000 0.994 215 Y HN 0.584 nan 8.280 nan 0.000 0.497 216 N N -1.127 117.592 118.700 0.033 0.000 2.376 216 N HA 0.065 4.806 4.740 0.001 0.000 0.177 216 N C -0.801 174.887 175.510 0.298 0.000 1.024 216 N CA 0.872 53.976 53.050 0.090 0.000 0.893 216 N CB 0.160 38.832 38.487 0.308 0.000 0.980 216 N HN 0.321 nan 8.380 nan 0.000 0.439 217 F N -2.912 117.099 119.950 0.102 0.000 2.779 217 F HA 0.497 5.030 4.527 0.010 0.000 0.316 217 F C -1.481 174.391 175.800 0.120 0.000 1.164 217 F CA -1.241 56.837 58.000 0.129 0.000 0.924 217 F CB 1.026 40.103 39.000 0.129 0.000 1.348 217 F HN -0.445 nan 8.300 nan 0.000 0.467 218 T N 1.361 116.078 114.554 0.271 0.000 2.772 218 T HA 0.622 4.973 4.350 0.001 0.000 0.288 218 T C 0.148 175.017 174.700 0.281 0.000 0.994 218 T CA -0.388 61.784 62.100 0.120 0.000 0.951 218 T CB 0.926 69.862 68.868 0.115 0.000 0.933 218 T HN 1.039 nan 8.240 nan 0.000 0.447 219 G N 2.710 111.595 108.800 0.142 0.000 2.444 219 G HA2 0.612 4.573 3.960 0.001 0.000 0.268 219 G HA3 0.612 4.573 3.960 0.001 0.000 0.268 219 G C -0.822 174.106 174.900 0.046 0.000 1.203 219 G CA -0.519 44.727 45.100 0.244 0.000 0.835 219 G HN 0.673 nan 8.290 nan 0.000 0.543 220 L N 1.851 123.026 121.223 -0.080 0.000 2.409 220 L HA 0.619 4.959 4.340 0.001 0.000 0.272 220 L C -0.552 176.120 176.870 -0.330 0.000 0.980 220 L CA -0.640 53.943 54.840 -0.428 0.000 0.826 220 L CB 2.150 43.508 42.059 -1.169 0.000 1.268 220 L HN 0.449 nan 8.230 nan 0.000 0.407 221 I N 2.177 122.725 120.570 -0.037 0.000 2.722 221 I HA 0.800 4.970 4.170 0.001 0.000 0.295 221 I C -1.197 175.140 176.117 0.367 0.000 1.161 221 I CA -0.318 61.108 61.300 0.209 0.000 1.032 221 I CB 2.142 40.236 38.000 0.156 0.000 1.244 221 I HN 0.713 nan 8.210 nan 0.000 0.421 222 A N 5.836 128.874 122.820 0.363 0.000 2.365 222 A HA 0.799 5.120 4.320 0.001 0.000 0.318 222 A C -2.021 175.636 177.584 0.122 0.000 1.091 222 A CA -0.277 51.908 52.037 0.246 0.000 0.763 222 A CB 1.093 20.145 19.000 0.087 0.000 1.248 222 A HN 0.617 nan 8.150 nan 0.000 0.442 223 Y N 0.564 120.827 120.300 -0.061 0.000 2.509 223 Y HA 0.750 5.301 4.550 0.001 0.000 0.341 223 Y C 0.172 176.015 175.900 -0.095 0.000 1.038 223 Y CA -0.588 57.449 58.100 -0.104 0.000 1.089 223 Y CB 2.508 40.904 38.460 -0.108 0.000 1.241 223 Y HN 0.717 nan 8.280 nan 0.000 0.468 224 K N 1.172 121.584 120.400 0.020 0.000 2.569 224 K HA 0.324 4.645 4.320 0.001 0.000 0.259 224 K C -1.020 175.569 176.600 -0.017 0.000 0.932 224 K CA -0.567 55.715 56.287 -0.008 0.000 0.833 224 K CB 0.649 33.122 32.500 -0.046 0.000 1.340 224 K HN 0.672 nan 8.250 nan 0.000 0.429 225 N N 2.783 121.479 118.700 -0.006 0.000 2.747 225 N HA -0.240 4.501 4.740 0.001 0.000 0.249 225 N C 0.457 175.965 175.510 -0.002 0.000 1.107 225 N CA 0.930 53.974 53.050 -0.011 0.000 0.707 225 N CB -0.958 37.517 38.487 -0.020 0.000 1.054 225 N HN 1.074 nan 8.380 nan 0.000 0.555 226 G N -2.060 106.762 108.800 0.037 0.000 2.179 226 G HA2 -0.260 3.701 3.960 0.001 0.000 0.260 226 G HA3 -0.260 3.701 3.960 0.001 0.000 0.260 226 G C 0.140 175.105 174.900 0.108 0.000 0.977 226 G CA 0.725 45.872 45.100 0.078 0.000 0.641 226 G HN 1.244 nan 8.290 nan 0.000 0.533 227 V N -4.066 115.809 119.914 -0.064 0.000 3.160 227 V HA 0.912 5.033 4.120 0.001 0.000 0.310 227 V C -2.803 172.675 176.094 -1.026 0.000 1.181 227 V CA -2.922 59.092 62.300 -0.477 0.000 1.047 227 V CB 2.032 33.663 31.823 -0.319 0.000 1.068 227 V HN -0.015 nan 8.190 nan 0.000 0.441 228 P HA 0.376 nan 4.420 nan 0.000 0.267 228 P C 0.523 177.424 177.300 -0.665 0.000 1.205 228 P CA 0.191 62.499 63.100 -1.321 0.000 0.765 228 P CB 0.389 31.364 31.700 -1.209 0.000 0.828 229 I N 0.187 120.544 120.570 -0.354 0.000 4.187 229 I HA 0.416 4.587 4.170 0.001 0.000 0.326 229 I C 0.418 176.490 176.117 -0.075 0.000 1.302 229 I CA 0.248 61.453 61.300 -0.158 0.000 1.196 229 I CB 0.351 38.275 38.000 -0.127 0.000 1.095 229 I HN 0.104 nan 8.210 nan 0.000 0.411 230 K N 1.555 121.932 120.400 -0.039 0.000 2.557 230 K HA 0.616 4.937 4.320 0.001 0.000 0.261 230 K C -2.072 174.697 176.600 0.282 0.000 0.932 230 K CA -0.664 55.676 56.287 0.088 0.000 0.829 230 K CB 3.255 35.724 32.500 -0.052 0.000 1.358 230 K HN 0.218 nan 8.250 nan 0.000 0.430 231 I N 1.719 122.482 120.570 0.321 0.000 2.656 231 I HA 0.504 4.675 4.170 0.001 0.000 0.292 231 I C -1.244 175.036 176.117 0.272 0.000 1.144 231 I CA -0.075 61.390 61.300 0.274 0.000 1.038 231 I CB 2.154 40.258 38.000 0.172 0.000 1.244 231 I HN 0.752 nan 8.210 nan 0.000 0.420 232 S N 4.594 120.355 115.700 0.101 0.000 2.815 232 S HA 0.712 5.183 4.470 0.001 0.000 0.296 232 S C -1.978 172.691 174.600 0.116 0.000 1.224 232 S CA -0.266 57.995 58.200 0.101 0.000 0.938 232 S CB 1.364 64.610 63.200 0.078 0.000 1.285 232 S HN 0.748 nan 8.310 nan 0.000 0.549 233 Y N -1.502 118.766 120.300 -0.054 0.000 2.702 233 Y HA 0.768 5.318 4.550 -0.001 0.000 0.336 233 Y C -1.981 173.940 175.900 0.036 0.000 1.203 233 Y CA -1.116 56.999 58.100 0.026 0.000 1.072 233 Y CB 0.701 39.194 38.460 0.055 0.000 1.327 233 Y HN 0.395 nan 8.280 nan 0.000 0.456 234 V N 3.011 123.024 119.914 0.166 0.000 2.444 234 V HA 0.428 4.549 4.120 0.001 0.000 0.294 234 V C -2.064 174.202 176.094 0.288 0.000 1.022 234 V CA -1.989 60.346 62.300 0.059 0.000 0.850 234 V CB 2.213 34.072 31.823 0.059 0.000 0.992 234 V HN 0.729 nan 8.190 nan 0.000 0.426 235 P HA 0.092 nan 4.420 nan 0.000 0.269 235 P C -0.445 176.927 177.300 0.118 0.000 1.601 235 P CA 0.307 63.575 63.100 0.281 0.000 0.831 235 P CB 0.147 31.975 31.700 0.213 0.000 1.688 236 V N -0.527 119.445 119.914 0.097 0.000 2.686 236 V HA 0.766 4.887 4.120 0.001 0.000 0.306 236 V C 0.513 176.700 176.094 0.155 0.000 1.065 236 V CA -0.505 61.736 62.300 -0.099 0.000 0.894 236 V CB 2.035 33.745 31.823 -0.188 0.000 1.004 236 V HN 0.302 nan 8.190 nan 0.000 0.424 237 G N 2.392 111.421 108.800 0.382 0.000 2.975 237 G HA2 0.514 4.474 3.960 0.001 0.000 0.291 237 G HA3 0.514 4.474 3.960 0.001 0.000 0.291 237 G C 0.298 175.259 174.900 0.101 0.000 1.334 237 G CA -0.643 44.560 45.100 0.172 0.000 0.843 237 G HN 0.342 nan 8.290 nan 0.000 0.548 238 M N 0.130 119.739 119.600 0.015 0.000 2.358 238 M HA 0.009 4.490 4.480 0.001 0.000 0.264 238 M C 2.148 178.394 176.300 -0.090 0.000 1.064 238 M CA 0.986 56.297 55.300 0.017 0.000 1.093 238 M CB -0.989 31.674 32.600 0.105 0.000 1.401 238 M HN 0.708 nan 8.290 nan 0.000 0.440 239 K N -0.074 120.069 120.400 -0.427 0.000 2.057 239 K HA -0.189 4.132 4.320 0.001 0.000 0.207 239 K C 1.790 178.161 176.600 -0.381 0.000 1.049 239 K CA 1.303 57.177 56.287 -0.688 0.000 0.931 239 K CB -0.083 31.599 32.500 -1.363 0.000 0.714 239 K HN 0.414 nan 8.250 nan 0.000 0.440 240 H N -0.220 118.772 119.070 -0.131 0.000 2.428 240 H HA -0.056 4.498 4.556 -0.002 0.000 0.296 240 H C 2.258 177.559 175.328 -0.045 0.000 1.062 240 H CA 1.333 57.346 56.048 -0.060 0.000 1.350 240 H CB 0.061 29.797 29.762 -0.044 0.000 1.403 240 H HN 0.060 nan 8.280 nan 0.000 0.533 241 V N 1.412 121.352 119.914 0.044 0.000 2.358 241 V HA -0.205 3.916 4.120 0.001 0.000 0.246 241 V C 2.653 178.723 176.094 -0.041 0.000 1.047 241 V CA 1.352 63.656 62.300 0.007 0.000 1.035 241 V CB -0.435 31.390 31.823 0.004 0.000 0.658 241 V HN 0.263 nan 8.190 nan 0.000 0.452 242 I N -0.090 120.429 120.570 -0.084 0.000 2.179 242 I HA -0.257 3.914 4.170 0.001 0.000 0.242 242 I C 2.587 178.632 176.117 -0.119 0.000 1.088 242 I CA 1.798 62.989 61.300 -0.182 0.000 1.357 242 I CB -0.449 37.325 38.000 -0.376 0.000 1.051 242 I HN 0.270 nan 8.210 nan 0.000 0.409 243 K N 0.995 121.373 120.400 -0.037 0.000 2.063 243 K HA -0.239 4.082 4.320 0.001 0.000 0.208 243 K C 1.666 178.272 176.600 0.009 0.000 1.048 243 K CA 1.997 58.297 56.287 0.022 0.000 0.928 243 K CB -0.051 32.468 32.500 0.032 0.000 0.713 243 K HN 0.193 nan 8.250 nan 0.000 0.442 244 D N 0.291 120.694 120.400 0.004 0.000 2.104 244 D HA -0.155 4.485 4.640 0.001 0.000 0.194 244 D C 1.947 178.231 176.300 -0.027 0.000 0.994 244 D CA 1.202 55.202 54.000 -0.001 0.000 0.830 244 D CB -0.296 40.506 40.800 0.002 0.000 0.959 244 D HN 0.026 nan 8.370 nan 0.000 0.452 245 V N 0.474 120.356 119.914 -0.054 0.000 2.343 245 V HA -0.228 3.893 4.120 0.001 0.000 0.247 245 V C 2.559 178.602 176.094 -0.086 0.000 1.051 245 V CA 1.881 64.129 62.300 -0.087 0.000 1.036 245 V CB -0.575 31.178 31.823 -0.117 0.000 0.654 245 V HN 0.207 nan 8.190 nan 0.000 0.451 246 S N -0.274 115.389 115.700 -0.061 0.000 2.370 246 S HA -0.207 4.264 4.470 0.001 0.000 0.226 246 S C 2.108 176.713 174.600 0.007 0.000 1.033 246 S CA 1.800 59.987 58.200 -0.021 0.000 1.011 246 S CB -0.302 62.911 63.200 0.022 0.000 0.852 246 S HN 0.621 nan 8.310 nan 0.000 0.457 247 A N 0.698 123.524 122.820 0.010 0.000 1.855 247 A HA 0.037 4.358 4.320 0.001 0.000 0.215 247 A C 2.364 179.956 177.584 0.014 0.000 1.191 247 A CA 1.705 53.754 52.037 0.020 0.000 0.613 247 A CB -1.077 17.936 19.000 0.022 0.000 0.829 247 A HN 0.449 nan 8.150 nan 0.000 0.442 248 V N 0.188 120.099 119.914 -0.004 0.000 2.343 248 V HA -0.204 3.917 4.120 0.001 0.000 0.247 248 V C 2.296 178.392 176.094 0.004 0.000 1.051 248 V CA 1.846 64.142 62.300 -0.007 0.000 1.036 248 V CB -0.670 31.137 31.823 -0.027 0.000 0.654 248 V HN 0.545 nan 8.190 nan 0.000 0.451 249 L N -0.346 120.865 121.223 -0.019 0.000 2.591 249 L HA 0.177 4.518 4.340 0.001 0.000 0.228 249 L C 0.729 177.686 176.870 0.144 0.000 1.133 249 L CA 0.279 55.129 54.840 0.017 0.000 0.880 249 L CB -0.404 41.497 42.059 -0.263 0.000 1.033 249 L HN 0.379 nan 8.230 nan 0.000 0.450 250 D N 1.273 121.726 120.400 0.089 0.000 2.927 250 D HA -0.188 4.453 4.640 0.001 0.000 0.236 250 D C -0.030 176.364 176.300 0.157 0.000 1.163 250 D CA 1.006 55.069 54.000 0.105 0.000 0.801 250 D CB -0.460 40.397 40.800 0.096 0.000 0.975 250 D HN 0.337 nan 8.370 nan 0.000 0.413 251 T N -0.879 113.751 114.554 0.128 0.000 2.778 251 T HA 0.693 5.043 4.350 0.001 0.000 0.293 251 T C -0.065 174.698 174.700 0.106 0.000 1.144 251 T CA 0.185 62.378 62.100 0.156 0.000 1.010 251 T CB 1.038 70.041 68.868 0.226 0.000 1.325 251 T HN 0.307 nan 8.240 nan 0.000 0.515 252 S N 0.529 116.299 115.700 0.116 0.000 2.608 252 S HA 0.309 4.780 4.470 0.001 0.000 0.261 252 S C 1.057 175.743 174.600 0.143 0.000 1.314 252 S CA -0.449 57.830 58.200 0.131 0.000 0.992 252 S CB 0.154 63.435 63.200 0.133 0.000 0.935 252 S HN 0.657 nan 8.310 nan 0.000 0.564 253 F N 0.886 120.859 119.950 0.039 0.000 2.146 253 F HA -0.016 4.512 4.527 0.002 0.000 0.298 253 F C 2.446 178.272 175.800 0.045 0.000 1.096 253 F CA 2.011 60.035 58.000 0.041 0.000 1.275 253 F CB -0.475 38.551 39.000 0.044 0.000 1.008 253 F HN 0.911 nan 8.300 nan 0.000 0.480 254 E N -0.110 120.281 120.200 0.319 0.000 2.077 254 E HA -0.221 4.130 4.350 0.001 0.000 0.193 254 E C 2.127 178.768 176.600 0.068 0.000 0.989 254 E CA 1.401 57.923 56.400 0.203 0.000 0.800 254 E CB -0.142 29.674 29.700 0.192 0.000 0.746 254 E HN 0.385 nan 8.360 nan 0.000 0.452 255 E N 0.112 120.352 120.200 0.067 0.000 2.106 255 E HA -0.096 4.255 4.350 0.001 0.000 0.192 255 E C 2.231 178.814 176.600 -0.029 0.000 0.984 255 E CA 0.753 57.183 56.400 0.050 0.000 0.806 255 E CB -0.055 29.710 29.700 0.108 0.000 0.750 255 E HN 0.151 nan 8.360 nan 0.000 0.458 256 S N 1.228 116.875 115.700 -0.089 0.000 2.356 256 S HA -0.203 4.267 4.470 0.001 0.000 0.223 256 S C 1.910 176.406 174.600 -0.173 0.000 1.032 256 S CA 1.648 59.751 58.200 -0.162 0.000 1.005 256 S CB -0.235 62.845 63.200 -0.200 0.000 0.867 256 S HN 0.479 nan 8.310 nan 0.000 0.449 257 E N 1.569 121.630 120.200 -0.232 0.000 2.150 257 E HA -0.144 4.206 4.350 0.001 0.000 0.193 257 E C 2.212 178.772 176.600 -0.068 0.000 0.985 257 E CA 0.721 57.012 56.400 -0.182 0.000 0.814 257 E CB -0.252 29.308 29.700 -0.233 0.000 0.752 257 E HN 0.328 nan 8.360 nan 0.000 0.466 258 R N 0.945 121.425 120.500 -0.034 0.000 2.075 258 R HA -0.076 4.265 4.340 0.001 0.000 0.232 258 R C 2.423 178.726 176.300 0.005 0.000 1.126 258 R CA 1.197 57.299 56.100 0.003 0.000 0.963 258 R CB -0.226 30.094 30.300 0.034 0.000 0.858 258 R HN 0.305 nan 8.270 nan 0.000 0.435 259 L N 0.434 121.659 121.223 0.004 0.000 2.056 259 L HA -0.171 4.170 4.340 0.001 0.000 0.207 259 L C 2.490 179.374 176.870 0.024 0.000 1.078 259 L CA 1.150 56.015 54.840 0.041 0.000 0.749 259 L CB -0.329 41.706 42.059 -0.041 0.000 0.901 259 L HN 0.221 nan 8.230 nan 0.000 0.433 260 I N -0.126 120.430 120.570 -0.024 0.000 2.179 260 I HA -0.325 3.846 4.170 0.001 0.000 0.242 260 I C 2.409 178.519 176.117 -0.011 0.000 1.088 260 I CA 1.599 62.888 61.300 -0.018 0.000 1.357 260 I CB -0.220 37.755 38.000 -0.041 0.000 1.051 260 I HN 0.175 nan 8.210 nan 0.000 0.409 261 I N 0.501 121.059 120.570 -0.021 0.000 2.252 261 I HA -0.254 3.916 4.170 0.001 0.000 0.245 261 I C 2.685 178.764 176.117 -0.062 0.000 1.102 261 I CA 1.988 63.273 61.300 -0.026 0.000 1.385 261 I CB -0.579 37.412 38.000 -0.016 0.000 1.064 261 I HN 0.395 nan 8.210 nan 0.000 0.414 262 T N -3.336 111.153 114.554 -0.108 0.000 3.009 262 T HA -0.028 4.323 4.350 0.001 0.000 0.258 262 T C 1.479 175.904 174.700 -0.457 0.000 1.063 262 T CA 0.837 62.773 62.100 -0.274 0.000 1.139 262 T CB -0.077 68.586 68.868 -0.341 0.000 0.890 262 T HN 0.335 nan 8.240 nan 0.000 0.471 263 H N 0.113 119.185 119.070 0.002 0.000 3.233 263 H HA 0.406 4.962 4.556 0.001 0.000 0.263 263 H C 1.198 176.529 175.328 0.005 0.000 1.168 263 H CA -0.300 55.751 56.048 0.005 0.000 1.159 263 H CB 0.379 30.143 29.762 0.004 0.000 1.593 263 H HN 0.472 nan 8.280 nan 0.000 0.580 264 G N 0.955 109.802 108.800 0.080 0.000 2.527 264 G HA2 0.260 4.221 3.960 0.001 0.000 0.248 264 G HA3 0.260 4.221 3.960 0.001 0.000 0.248 264 G C -0.316 174.619 174.900 0.058 0.000 1.231 264 G CA -0.165 44.970 45.100 0.059 0.000 0.838 264 G HN 0.271 nan 8.290 nan 0.000 0.570 265 N N -0.732 118.012 118.700 0.072 0.000 2.308 265 N HA 0.473 5.213 4.740 0.001 0.000 0.283 265 N C 0.733 176.309 175.510 0.110 0.000 1.105 265 N CA -0.133 52.964 53.050 0.079 0.000 0.840 265 N CB 1.755 40.290 38.487 0.081 0.000 1.633 265 N HN 0.420 nan 8.380 nan 0.000 0.476 266 A N 1.439 124.323 122.820 0.106 0.000 2.067 266 A HA 0.182 4.502 4.320 0.001 0.000 0.217 266 A C 0.128 177.863 177.584 0.251 0.000 1.156 266 A CA 0.796 52.923 52.037 0.149 0.000 0.683 266 A CB 0.120 19.177 19.000 0.095 0.000 0.808 266 A HN 0.342 nan 8.150 nan 0.000 0.455 267 V N 0.307 120.315 119.914 0.156 0.000 2.384 267 V HA 0.310 4.431 4.120 0.001 0.000 0.287 267 V C 0.244 176.364 176.094 0.043 0.000 1.020 267 V CA -0.373 61.971 62.300 0.073 0.000 0.850 267 V CB 0.984 32.811 31.823 0.007 0.000 0.987 267 V HN 0.596 nan 8.190 nan 0.000 0.436 268 Y N 2.552 122.796 120.300 -0.094 0.000 2.483 268 Y HA 0.323 4.874 4.550 0.001 0.000 0.258 268 Y C 1.513 177.359 175.900 -0.089 0.000 1.083 268 Y CA 0.045 58.094 58.100 -0.084 0.000 1.283 268 Y CB -0.162 38.238 38.460 -0.100 0.000 1.178 268 Y HN 0.477 nan 8.280 nan 0.000 0.515 269 N N 1.625 119.839 118.700 -0.811 0.000 2.513 269 N HA -0.130 4.610 4.740 0.001 0.000 0.187 269 N C 0.198 175.585 175.510 -0.204 0.000 1.056 269 N CA 1.630 54.349 53.050 -0.551 0.000 0.907 269 N CB -0.175 37.944 38.487 -0.613 0.000 0.954 269 N HN 0.755 nan 8.380 nan 0.000 0.445 270 D N -0.832 119.488 120.400 -0.133 0.000 2.503 270 D HA 0.045 4.686 4.640 0.001 0.000 0.218 270 D C 0.353 176.640 176.300 -0.021 0.000 1.183 270 D CA -0.209 53.752 54.000 -0.065 0.000 0.827 270 D CB -0.399 40.364 40.800 -0.062 0.000 1.034 270 D HN 0.038 nan 8.370 nan 0.000 0.510 271 L N 1.205 122.430 121.223 0.003 0.000 2.455 271 L HA 0.175 4.516 4.340 0.001 0.000 0.272 271 L C 0.940 177.826 176.870 0.026 0.000 1.174 271 L CA -0.017 54.840 54.840 0.029 0.000 0.869 271 L CB 0.663 42.759 42.059 0.062 0.000 1.130 271 L HN -0.235 nan 8.230 nan 0.000 0.474 272 K N 1.851 122.264 120.400 0.021 0.000 2.138 272 K HA 0.142 4.463 4.320 0.001 0.000 0.251 272 K C -0.120 176.491 176.600 0.018 0.000 1.015 272 K CA -0.815 55.482 56.287 0.016 0.000 0.917 272 K CB 0.586 33.094 32.500 0.013 0.000 1.021 272 K HN 0.333 nan 8.250 nan 0.000 0.485 273 E N 2.250 122.457 120.200 0.013 0.000 2.415 273 E HA -0.104 4.246 4.350 0.001 0.000 0.263 273 E C -1.013 175.590 176.600 0.005 0.000 0.995 273 E CA 0.807 57.212 56.400 0.009 0.000 0.915 273 E CB 0.314 30.018 29.700 0.006 0.000 0.951 273 E HN 0.489 nan 8.360 nan 0.000 0.449 274 E N 3.926 124.124 120.200 -0.003 0.000 2.499 274 E HA 0.083 4.434 4.350 0.001 0.000 0.327 274 E C -1.128 175.448 176.600 -0.040 0.000 0.929 274 E CA -0.265 56.126 56.400 -0.016 0.000 0.788 274 E CB 0.519 30.214 29.700 -0.009 0.000 1.452 274 E HN 0.577 nan 8.360 nan 0.000 0.387 275 E N 3.831 124.011 120.200 -0.034 0.000 2.373 275 E HA 0.305 4.655 4.350 0.001 0.000 0.267 275 E C 0.124 176.680 176.600 -0.074 0.000 1.032 275 E CA 0.044 56.422 56.400 -0.037 0.000 0.889 275 E CB 1.008 30.697 29.700 -0.018 0.000 0.984 275 E HN 0.424 nan 8.360 nan 0.000 0.425 276 I N -0.524 120.001 120.570 -0.074 0.000 2.619 276 I HA 0.381 4.552 4.170 0.001 0.000 0.292 276 I C -0.958 175.179 176.117 0.034 0.000 1.100 276 I CA -1.237 59.993 61.300 -0.117 0.000 1.043 276 I CB 1.808 39.604 38.000 -0.340 0.000 1.239 276 I HN 0.202 nan 8.210 nan 0.000 0.420 277 Q N 4.580 124.407 119.800 0.045 0.000 2.214 277 Q HA 0.672 5.012 4.340 0.001 0.000 0.251 277 Q C -1.319 174.785 176.000 0.174 0.000 0.936 277 Q CA -0.266 55.574 55.803 0.061 0.000 0.894 277 Q CB 1.764 30.500 28.738 -0.004 0.000 1.252 277 Q HN 0.684 nan 8.270 nan 0.000 0.448 278 Y N -2.545 117.756 120.300 0.001 0.000 2.638 278 Y HA 0.656 5.207 4.550 0.001 0.000 0.335 278 Y C -1.002 174.906 175.900 0.015 0.000 1.155 278 Y CA -1.454 56.655 58.100 0.015 0.000 1.046 278 Y CB 1.191 39.661 38.460 0.016 0.000 1.303 278 Y HN 0.389 nan 8.280 nan 0.000 0.460 279 R N 1.164 121.723 120.500 0.099 0.000 2.410 279 R HA 0.570 4.910 4.340 0.001 0.000 0.288 279 R C 0.470 176.812 176.300 0.069 0.000 1.051 279 R CA -0.219 55.892 56.100 0.019 0.000 1.021 279 R CB 1.300 31.633 30.300 0.054 0.000 1.032 279 R HN 1.046 nan 8.270 nan 0.000 0.481 280 G N 1.273 110.069 108.800 -0.007 0.000 2.588 280 G HA2 0.090 4.050 3.960 0.001 0.000 0.278 280 G HA3 0.090 4.050 3.960 0.001 0.000 0.278 280 G C 1.031 175.971 174.900 0.067 0.000 1.307 280 G CA -0.654 44.471 45.100 0.040 0.000 1.016 280 G HN 0.532 nan 8.290 nan 0.000 0.503 281 L N -0.056 121.207 121.223 0.067 0.000 2.187 281 L HA -0.087 4.253 4.340 0.001 0.000 0.213 281 L C 2.332 179.229 176.870 0.044 0.000 1.100 281 L CA 1.586 56.463 54.840 0.062 0.000 0.765 281 L CB -0.352 41.741 42.059 0.056 0.000 0.904 281 L HN 0.690 nan 8.230 nan 0.000 0.437 282 D N -0.463 119.955 120.400 0.031 0.000 2.363 282 D HA -0.026 4.614 4.640 0.001 0.000 0.226 282 D C 1.487 177.800 176.300 0.022 0.000 1.020 282 D CA 0.749 54.762 54.000 0.022 0.000 0.892 282 D CB -0.291 40.517 40.800 0.013 0.000 0.900 282 D HN 0.239 nan 8.370 nan 0.000 0.531 283 G N 0.247 109.064 108.800 0.029 0.000 2.187 283 G HA2 -0.401 3.560 3.960 0.001 0.000 0.261 283 G HA3 -0.401 3.560 3.960 0.001 0.000 0.261 283 G C 0.712 175.622 174.900 0.017 0.000 1.000 283 G CA 0.727 45.845 45.100 0.030 0.000 0.718 283 G HN 0.544 nan 8.290 nan 0.000 0.519 284 N N -1.905 116.798 118.700 0.005 0.000 2.428 284 N HA 0.038 4.779 4.740 0.001 0.000 0.249 284 N C 0.247 175.744 175.510 -0.021 0.000 1.092 284 N CA 0.258 53.306 53.050 -0.004 0.000 0.833 284 N CB 0.635 39.121 38.487 -0.002 0.000 1.575 284 N HN 0.210 nan 8.380 nan 0.000 0.476 285 T N 2.869 117.405 114.554 -0.029 0.000 2.888 285 T HA 0.147 4.498 4.350 0.001 0.000 0.301 285 T C -0.009 174.633 174.700 -0.096 0.000 1.001 285 T CA 0.292 62.360 62.100 -0.054 0.000 1.147 285 T CB 0.776 69.614 68.868 -0.050 0.000 0.931 285 T HN 0.036 nan 8.240 nan 0.000 0.541 286 I N 4.074 124.578 120.570 -0.111 0.000 2.353 286 I HA 0.376 4.547 4.170 0.001 0.000 0.293 286 I C 0.604 176.570 176.117 -0.251 0.000 0.992 286 I CA -0.414 60.786 61.300 -0.167 0.000 1.268 286 I CB 1.035 38.971 38.000 -0.106 0.000 1.387 286 I HN 0.553 nan 8.210 nan 0.000 0.478 287 K N 3.818 123.926 120.400 -0.487 0.000 2.295 287 K HA 0.733 5.054 4.320 0.001 0.000 0.239 287 K C -0.575 175.718 176.600 -0.512 0.000 0.991 287 K CA -0.752 55.185 56.287 -0.582 0.000 0.845 287 K CB 2.161 34.094 32.500 -0.944 0.000 1.197 287 K HN 0.472 nan 8.250 nan 0.000 0.441 288 T N 0.078 114.511 114.554 -0.201 0.000 2.893 288 T HA 0.453 4.804 4.350 0.001 0.000 0.293 288 T C -0.741 174.060 174.700 0.169 0.000 1.027 288 T CA -0.579 61.527 62.100 0.009 0.000 0.988 288 T CB 1.992 70.851 68.868 -0.015 0.000 1.043 288 T HN 0.610 nan 8.240 nan 0.000 0.461 289 T N 0.658 115.323 114.554 0.186 0.000 2.618 289 T HA 0.808 5.159 4.350 0.001 0.000 0.293 289 T C -1.286 173.434 174.700 0.033 0.000 1.093 289 T CA -0.346 61.824 62.100 0.116 0.000 1.061 289 T CB 1.430 70.363 68.868 0.109 0.000 1.498 289 T HN 0.885 nan 8.240 nan 0.000 0.494 290 T N -0.996 113.556 114.554 -0.004 0.000 2.906 290 T HA 0.736 5.086 4.350 0.001 0.000 0.295 290 T C 1.349 176.027 174.700 -0.037 0.000 1.075 290 T CA -0.042 62.042 62.100 -0.026 0.000 1.005 290 T CB 1.261 70.122 68.868 -0.012 0.000 1.136 290 T HN 0.788 nan 8.240 nan 0.000 0.498 291 A N 1.004 123.800 122.820 -0.039 0.000 1.978 291 A HA -0.063 4.258 4.320 0.001 0.000 0.220 291 A C 2.234 179.830 177.584 0.019 0.000 1.170 291 A CA 2.036 54.071 52.037 -0.004 0.000 0.636 291 A CB -0.848 18.166 19.000 0.025 0.000 0.810 291 A HN 0.943 nan 8.150 nan 0.000 0.448 292 K N -0.231 120.181 120.400 0.020 0.000 2.025 292 K HA -0.118 4.202 4.320 0.001 0.000 0.207 292 K C 2.030 178.609 176.600 -0.036 0.000 1.049 292 K CA 1.563 57.873 56.287 0.038 0.000 0.933 292 K CB -0.172 32.363 32.500 0.057 0.000 0.714 292 K HN 0.424 nan 8.250 nan 0.000 0.438 293 K N 0.556 120.925 120.400 -0.051 0.000 2.097 293 K HA -0.166 4.155 4.320 0.001 0.000 0.206 293 K C 2.100 178.642 176.600 -0.096 0.000 1.049 293 K CA 1.243 57.477 56.287 -0.088 0.000 0.933 293 K CB -0.193 32.275 32.500 -0.054 0.000 0.717 293 K HN 0.103 nan 8.250 nan 0.000 0.442 294 L N 0.971 122.154 121.223 -0.066 0.000 2.017 294 L HA -0.160 4.181 4.340 0.001 0.000 0.208 294 L C 1.941 178.784 176.870 -0.045 0.000 1.073 294 L CA 1.862 56.662 54.840 -0.065 0.000 0.745 294 L CB -0.566 41.464 42.059 -0.048 0.000 0.894 294 L HN -0.034 nan 8.230 nan 0.000 0.432 295 S N -1.028 114.666 115.700 -0.011 0.000 2.399 295 S HA -0.131 4.339 4.470 0.001 0.000 0.231 295 S C 1.985 176.577 174.600 -0.013 0.000 1.022 295 S CA 1.208 59.434 58.200 0.044 0.000 0.983 295 S CB -0.438 62.840 63.200 0.129 0.000 0.803 295 S HN 0.359 nan 8.310 nan 0.000 0.480 296 V N 2.122 121.890 119.914 -0.243 0.000 2.392 296 V HA -0.195 3.926 4.120 0.001 0.000 0.249 296 V C 1.986 177.977 176.094 -0.172 0.000 1.059 296 V CA 1.578 63.568 62.300 -0.516 0.000 1.051 296 V CB -0.634 30.817 31.823 -0.620 0.000 0.658 296 V HN 0.484 nan 8.190 nan 0.000 0.455 297 I N -0.607 119.899 120.570 -0.106 0.000 2.202 297 I HA -0.220 3.951 4.170 0.001 0.000 0.242 297 I C 2.265 178.378 176.117 -0.007 0.000 1.091 297 I CA 1.669 62.937 61.300 -0.053 0.000 1.368 297 I CB -0.340 37.624 38.000 -0.060 0.000 1.058 297 I HN 0.218 nan 8.210 nan 0.000 0.410 298 I N 0.274 120.851 120.570 0.012 0.000 2.142 298 I HA -0.360 3.811 4.170 0.001 0.000 0.240 298 I C 2.724 178.881 176.117 0.066 0.000 1.078 298 I CA 1.796 63.117 61.300 0.034 0.000 1.343 298 I CB -0.680 37.348 38.000 0.046 0.000 1.046 298 I HN 0.281 nan 8.210 nan 0.000 0.405 299 H N 1.166 120.257 119.070 0.034 0.000 2.319 299 H HA -0.235 4.322 4.556 0.002 0.000 0.297 299 H C 2.163 177.520 175.328 0.047 0.000 1.097 299 H CA 2.142 58.238 56.048 0.081 0.000 1.285 299 H CB -0.081 29.812 29.762 0.218 0.000 1.368 299 H HN 0.335 nan 8.280 nan 0.000 0.495 300 A N 0.327 123.188 122.820 0.069 0.000 1.883 300 A HA -0.215 4.105 4.320 0.001 0.000 0.217 300 A C 2.422 179.969 177.584 -0.062 0.000 1.186 300 A CA 1.981 54.020 52.037 0.003 0.000 0.624 300 A CB -0.620 18.398 19.000 0.030 0.000 0.822 300 A HN 0.437 nan 8.150 nan 0.000 0.444 301 R N -0.051 120.426 120.500 -0.039 0.000 2.073 301 R HA 0.078 4.419 4.340 0.001 0.000 0.229 301 R C 1.915 178.179 176.300 -0.059 0.000 1.120 301 R CA 1.377 57.455 56.100 -0.036 0.000 0.967 301 R CB -0.778 29.521 30.300 -0.001 0.000 0.862 301 R HN 0.518 nan 8.270 nan 0.000 0.436 302 L N -0.160 121.019 121.223 -0.074 0.000 2.083 302 L HA -0.100 4.241 4.340 0.001 0.000 0.209 302 L C 2.683 179.472 176.870 -0.135 0.000 1.083 302 L CA 1.600 56.392 54.840 -0.080 0.000 0.752 302 L CB -0.419 41.600 42.059 -0.067 0.000 0.899 302 L HN 0.231 nan 8.230 nan 0.000 0.433 303 R N 0.247 120.611 120.500 -0.228 0.000 2.115 303 R HA -0.195 4.145 4.340 0.001 0.000 0.230 303 R C 2.247 178.452 176.300 -0.158 0.000 1.111 303 R CA 1.336 57.293 56.100 -0.240 0.000 0.976 303 R CB -0.027 30.080 30.300 -0.322 0.000 0.870 303 R HN 0.388 nan 8.270 nan 0.000 0.445 304 E N 0.527 120.656 120.200 -0.117 0.000 2.077 304 E HA -0.209 4.141 4.350 0.001 0.000 0.193 304 E C 1.865 178.418 176.600 -0.079 0.000 0.989 304 E CA 1.383 57.730 56.400 -0.087 0.000 0.800 304 E CB -0.085 29.572 29.700 -0.071 0.000 0.746 304 E HN 0.383 nan 8.360 nan 0.000 0.452 305 I N 0.625 121.157 120.570 -0.065 0.000 2.179 305 I HA -0.300 3.871 4.170 0.001 0.000 0.242 305 I C 2.566 178.664 176.117 -0.031 0.000 1.088 305 I CA 0.897 62.180 61.300 -0.028 0.000 1.357 305 I CB -0.240 37.760 38.000 0.000 0.000 1.051 305 I HN 0.268 nan 8.210 nan 0.000 0.409 306 M N -0.026 119.522 119.600 -0.087 0.000 2.117 306 M HA -0.154 4.326 4.480 0.001 0.000 0.262 306 M C 2.568 178.671 176.300 -0.328 0.000 1.065 306 M CA 1.658 56.834 55.300 -0.206 0.000 1.114 306 M CB -1.369 31.049 32.600 -0.305 0.000 1.361 306 M HN 0.137 nan 8.290 nan 0.000 0.408 307 S N 0.543 116.101 115.700 -0.236 0.000 2.356 307 S HA -0.120 4.351 4.470 0.001 0.000 0.223 307 S C 1.900 176.440 174.600 -0.099 0.000 1.032 307 S CA 1.231 59.316 58.200 -0.191 0.000 1.005 307 S CB -0.208 62.913 63.200 -0.131 0.000 0.867 307 S HN 0.459 nan 8.310 nan 0.000 0.449 308 K N 1.038 121.404 120.400 -0.057 0.000 2.211 308 K HA 0.080 4.401 4.320 0.001 0.000 0.203 308 K C 2.192 178.824 176.600 0.053 0.000 1.050 308 K CA 1.059 57.341 56.287 -0.009 0.000 0.945 308 K CB -0.123 32.365 32.500 -0.020 0.000 0.732 308 K HN 0.154 nan 8.250 nan 0.000 0.451 309 S N 0.992 116.738 115.700 0.076 0.000 2.436 309 S HA -0.060 4.410 4.470 0.001 0.000 0.228 309 S C 1.685 176.522 174.600 0.395 0.000 1.014 309 S CA 0.725 59.066 58.200 0.234 0.000 0.950 309 S CB 0.057 63.453 63.200 0.327 0.000 0.784 309 S HN 0.263 nan 8.310 nan 0.000 0.504 310 K N 1.891 122.401 120.400 0.183 0.000 2.209 310 K HA -0.104 4.217 4.320 0.001 0.000 0.204 310 K C 2.151 178.933 176.600 0.305 0.000 1.048 310 K CA 1.037 57.464 56.287 0.233 0.000 0.940 310 K CB -0.071 32.382 32.500 -0.078 0.000 0.729 310 K HN 0.212 nan 8.250 nan 0.000 0.451 311 K N 0.029 120.556 120.400 0.212 0.000 2.057 311 K HA -0.196 4.125 4.320 0.001 0.000 0.207 311 K C 1.966 178.704 176.600 0.230 0.000 1.049 311 K CA 1.437 57.829 56.287 0.175 0.000 0.931 311 K CB -0.239 32.331 32.500 0.118 0.000 0.714 311 K HN 0.140 nan 8.250 nan 0.000 0.440 312 F N 0.751 120.790 119.950 0.149 0.000 2.146 312 F HA -0.148 4.380 4.527 0.001 0.000 0.298 312 F C 1.914 177.814 175.800 0.168 0.000 1.096 312 F CA 1.227 59.307 58.000 0.134 0.000 1.275 312 F CB -0.455 38.632 39.000 0.145 0.000 1.008 312 F HN 0.042 nan 8.300 nan 0.000 0.480 313 F N 2.306 122.414 119.950 0.263 0.000 2.069 313 F HA -0.242 4.285 4.527 0.000 0.000 0.298 313 F C 2.685 178.495 175.800 0.017 0.000 1.113 313 F CA 2.453 60.541 58.000 0.147 0.000 1.214 313 F CB -0.610 38.587 39.000 0.328 0.000 0.978 313 F HN -0.016 nan 8.300 nan 0.000 0.474 314 R N 0.160 120.773 120.500 0.188 0.000 2.120 314 R HA -0.148 4.192 4.340 0.001 0.000 0.234 314 R C 1.845 178.093 176.300 -0.088 0.000 1.123 314 R CA 1.820 57.947 56.100 0.045 0.000 0.975 314 R CB -1.123 29.243 30.300 0.109 0.000 0.866 314 R HN 0.380 nan 8.270 nan 0.000 0.446 315 E N 1.117 121.248 120.200 -0.115 0.000 2.072 315 E HA -0.108 4.242 4.350 0.001 0.000 0.191 315 E C 2.137 178.583 176.600 -0.256 0.000 0.985 315 E CA 1.337 57.637 56.400 -0.165 0.000 0.801 315 E CB 0.014 29.611 29.700 -0.171 0.000 0.750 315 E HN 0.143 nan 8.360 nan 0.000 0.452 316 V N 1.437 121.114 119.914 -0.396 0.000 2.307 316 V HA -0.244 3.877 4.120 0.001 0.000 0.245 316 V C 2.323 178.217 176.094 -0.333 0.000 1.045 316 V CA 1.878 63.931 62.300 -0.412 0.000 1.024 316 V CB -0.406 31.101 31.823 -0.527 0.000 0.651 316 V HN 0.270 nan 8.190 nan 0.000 0.449 317 E N 0.091 120.058 120.200 -0.388 0.000 2.160 317 E HA -0.237 4.114 4.350 0.001 0.000 0.195 317 E C 2.176 178.670 176.600 -0.177 0.000 0.991 317 E CA 1.289 57.504 56.400 -0.309 0.000 0.810 317 E CB -0.164 29.353 29.700 -0.305 0.000 0.742 317 E HN 0.598 nan 8.360 nan 0.000 0.466 318 A N 0.812 123.540 122.820 -0.153 0.000 1.968 318 A HA -0.144 4.177 4.320 0.001 0.000 0.217 318 A C 1.942 179.468 177.584 -0.098 0.000 1.169 318 A CA 1.189 53.165 52.037 -0.101 0.000 0.638 318 A CB -0.124 18.826 19.000 -0.083 0.000 0.812 318 A HN 0.089 nan 8.150 nan 0.000 0.446 319 K N -0.356 119.970 120.400 -0.124 0.000 1.995 319 K HA 0.114 4.435 4.320 0.001 0.000 0.207 319 K C 0.721 177.265 176.600 -0.093 0.000 1.041 319 K CA 0.534 56.759 56.287 -0.104 0.000 0.942 319 K CB -0.337 32.090 32.500 -0.121 0.000 0.731 319 K HN 0.445 nan 8.250 nan 0.000 0.439 328 I N 0.700 121.137 120.570 -0.222 0.000 2.576 328 I HA -0.260 3.911 4.170 0.001 0.000 0.221 328 I C -0.139 175.986 176.117 0.013 0.000 0.924 328 I CA 2.729 64.000 61.300 -0.048 0.000 1.228 328 I CB -0.418 37.553 38.000 -0.048 0.000 0.939 328 I HN 0.294 nan 8.210 nan 0.000 0.375 329 P HA -0.186 nan 4.420 nan 0.000 0.216 329 P C 1.402 178.704 177.300 0.002 0.000 1.167 329 P CA 2.448 65.545 63.100 -0.005 0.000 0.933 329 P CB -0.507 31.181 31.700 -0.019 0.000 0.793 330 G N -2.595 106.203 108.800 -0.004 0.000 2.920 330 G HA2 0.328 4.289 3.960 0.001 0.000 0.208 330 G HA3 0.328 4.289 3.960 0.001 0.000 0.208 330 G C 0.858 175.764 174.900 0.010 0.000 1.159 330 G CA 0.557 45.652 45.100 -0.009 0.000 0.784 330 G HN 0.633 nan 8.290 nan 0.000 0.535 331 G N -0.968 107.868 108.800 0.060 0.000 2.547 331 G HA2 -0.190 3.771 3.960 0.001 0.000 0.271 331 G HA3 -0.190 3.771 3.960 0.001 0.000 0.271 331 G C -0.280 174.668 174.900 0.080 0.000 1.209 331 G CA 0.047 45.209 45.100 0.103 0.000 0.959 331 G HN 0.864 nan 8.290 nan 0.000 0.563 332 V N -0.019 119.863 119.914 -0.053 0.000 2.628 332 V HA 0.638 4.759 4.120 0.001 0.000 0.306 332 V C 0.211 176.232 176.094 -0.122 0.000 1.045 332 V CA -0.533 61.672 62.300 -0.157 0.000 0.905 332 V CB 1.756 33.278 31.823 -0.501 0.000 0.997 332 V HN 0.977 nan 8.190 nan 0.000 0.436 333 V N 5.757 125.611 119.914 -0.100 0.000 2.407 333 V HA 0.461 4.582 4.120 0.001 0.000 0.291 333 V C -0.279 175.775 176.094 -0.068 0.000 1.018 333 V CA -0.489 61.763 62.300 -0.081 0.000 0.842 333 V CB 1.585 33.358 31.823 -0.082 0.000 0.996 333 V HN 0.610 nan 8.190 nan 0.000 0.426 334 L N 5.362 126.554 121.223 -0.052 0.000 2.312 334 L HA 0.743 5.084 4.340 0.001 0.000 0.281 334 L C 0.600 177.458 176.870 -0.020 0.000 1.070 334 L CA 0.007 54.831 54.840 -0.026 0.000 0.805 334 L CB 1.723 43.779 42.059 -0.006 0.000 1.174 334 L HN 0.859 nan 8.230 nan 0.000 0.434 335 T N -0.835 113.713 114.554 -0.010 0.000 2.804 335 T HA 0.866 5.216 4.350 0.001 0.000 0.290 335 T C 0.049 174.753 174.700 0.007 0.000 1.099 335 T CA -0.211 61.888 62.100 -0.003 0.000 1.011 335 T CB 1.863 70.727 68.868 -0.006 0.000 1.291 335 T HN 1.070 nan 8.240 nan 0.000 0.523 336 G N -0.733 108.076 108.800 0.015 0.000 2.796 336 G HA2 0.218 4.178 3.960 0.001 0.000 0.571 336 G HA3 0.218 4.178 3.960 0.001 0.000 0.571 336 G C 0.878 175.798 174.900 0.033 0.000 1.370 336 G CA -0.022 45.089 45.100 0.019 0.000 0.856 336 G HN 1.714 nan 8.290 nan 0.000 0.538 337 G N -0.330 108.500 108.800 0.049 0.000 2.469 337 G HA2 0.146 4.107 3.960 0.001 0.000 0.220 337 G HA3 0.146 4.107 3.960 0.001 0.000 0.220 337 G C 1.929 176.863 174.900 0.056 0.000 1.136 337 G CA 2.081 47.220 45.100 0.065 0.000 0.759 337 G HN 1.969 nan 8.290 nan 0.000 0.562 338 G N 0.733 109.564 108.800 0.051 0.000 2.471 338 G HA2 0.137 4.098 3.960 0.001 0.000 0.219 338 G HA3 0.137 4.098 3.960 0.001 0.000 0.219 338 G C 1.892 176.812 174.900 0.033 0.000 1.125 338 G CA 1.191 46.318 45.100 0.044 0.000 0.775 338 G HN 0.647 nan 8.290 nan 0.000 0.548 339 A N 0.603 123.440 122.820 0.027 0.000 2.178 339 A HA 0.042 4.363 4.320 0.001 0.000 0.218 339 A C 2.148 179.742 177.584 0.017 0.000 1.157 339 A CA 1.425 53.474 52.037 0.019 0.000 0.689 339 A CB -0.218 18.788 19.000 0.011 0.000 0.787 339 A HN 0.413 nan 8.150 nan 0.000 0.465 340 K N -0.488 119.925 120.400 0.021 0.000 2.426 340 K HA 0.220 4.540 4.320 0.001 0.000 0.193 340 K C -0.170 176.440 176.600 0.016 0.000 1.028 340 K CA -0.027 56.270 56.287 0.016 0.000 1.047 340 K CB 0.070 32.581 32.500 0.019 0.000 0.821 340 K HN 0.481 nan 8.250 nan 0.000 0.513 341 I N 3.585 124.169 120.570 0.022 0.000 2.598 341 I HA 0.007 4.178 4.170 0.001 0.000 0.284 341 I C -2.205 173.927 176.117 0.025 0.000 1.140 341 I CA -2.093 59.222 61.300 0.025 0.000 1.420 341 I CB 0.147 38.166 38.000 0.031 0.000 1.387 341 I HN -0.223 nan 8.210 nan 0.000 0.553 342 P HA -0.024 nan 4.420 nan 0.000 0.261 342 P C -0.162 177.156 177.300 0.031 0.000 1.173 342 P CA 0.230 63.343 63.100 0.022 0.000 0.760 342 P CB 0.307 32.020 31.700 0.022 0.000 0.783 343 R N 1.459 121.973 120.500 0.023 0.000 3.875 343 R HA -0.227 4.114 4.340 0.001 0.000 0.321 343 R C 1.178 177.500 176.300 0.036 0.000 1.196 343 R CA 0.432 56.548 56.100 0.026 0.000 0.868 343 R CB -2.398 27.919 30.300 0.027 0.000 1.333 343 R HN 0.506 nan 8.270 nan 0.000 0.522 344 I N 0.718 121.309 120.570 0.035 0.000 2.493 344 I HA -0.224 3.947 4.170 0.001 0.000 0.254 344 I C 1.528 177.670 176.117 0.041 0.000 1.160 344 I CA 1.436 62.760 61.300 0.041 0.000 1.445 344 I CB -0.019 38.002 38.000 0.037 0.000 1.086 344 I HN 0.238 nan 8.210 nan 0.000 0.433 345 N N 1.025 119.742 118.700 0.029 0.000 2.244 345 N HA -0.193 4.548 4.740 0.001 0.000 0.183 345 N C 1.608 177.136 175.510 0.031 0.000 1.016 345 N CA 1.193 54.259 53.050 0.027 0.000 0.866 345 N CB -0.188 38.303 38.487 0.008 0.000 0.980 345 N HN 0.502 nan 8.380 nan 0.000 0.430 346 E N 0.046 120.262 120.200 0.027 0.000 2.072 346 E HA -0.116 4.235 4.350 0.001 0.000 0.191 346 E C 1.769 178.387 176.600 0.031 0.000 0.985 346 E CA 0.448 56.862 56.400 0.023 0.000 0.801 346 E CB -0.045 29.664 29.700 0.015 0.000 0.750 346 E HN 0.132 nan 8.360 nan 0.000 0.452 347 L N 0.926 122.174 121.223 0.042 0.000 2.027 347 L HA -0.076 4.264 4.340 0.001 0.000 0.206 347 L C 2.191 179.070 176.870 0.016 0.000 1.074 347 L CA 2.017 56.879 54.840 0.038 0.000 0.745 347 L CB -0.684 41.398 42.059 0.038 0.000 0.898 347 L HN 0.018 nan 8.230 nan 0.000 0.433 348 A N -1.288 121.568 122.820 0.061 0.000 1.883 348 A HA -0.245 4.076 4.320 0.001 0.000 0.217 348 A C 2.278 179.976 177.584 0.189 0.000 1.186 348 A CA 2.513 54.651 52.037 0.169 0.000 0.624 348 A CB -1.365 17.771 19.000 0.228 0.000 0.822 348 A HN 0.532 nan 8.150 nan 0.000 0.444 349 T N -0.503 114.111 114.554 0.099 0.000 2.720 349 T HA -0.176 4.174 4.350 0.001 0.000 0.268 349 T C 1.872 176.590 174.700 0.029 0.000 1.037 349 T CA 1.541 63.680 62.100 0.064 0.000 1.144 349 T CB -0.262 68.623 68.868 0.029 0.000 0.864 349 T HN 0.726 nan 8.240 nan 0.000 0.444 350 E N 0.536 120.739 120.200 0.005 0.000 2.077 350 E HA -0.131 4.220 4.350 0.001 0.000 0.193 350 E C 2.177 178.736 176.600 -0.068 0.000 0.989 350 E CA 1.142 57.530 56.400 -0.021 0.000 0.800 350 E CB -0.051 29.641 29.700 -0.013 0.000 0.746 350 E HN 0.321 nan 8.360 nan 0.000 0.452 351 V N 0.162 119.993 119.914 -0.137 0.000 2.283 351 V HA -0.185 3.936 4.120 0.001 0.000 0.243 351 V C 2.026 177.903 176.094 -0.361 0.000 1.039 351 V CA 1.695 63.814 62.300 -0.303 0.000 1.016 351 V CB -0.585 30.928 31.823 -0.517 0.000 0.650 351 V HN 0.261 nan 8.190 nan 0.000 0.449 352 F N -0.143 119.683 119.950 -0.207 0.000 2.615 352 F HA 0.168 4.695 4.527 -0.000 0.000 0.297 352 F C 1.320 176.958 175.800 -0.270 0.000 1.124 352 F CA 0.237 58.007 58.000 -0.384 0.000 1.451 352 F CB -0.392 38.201 39.000 -0.679 0.000 1.103 352 F HN 0.038 nan 8.300 nan 0.000 0.569 353 K N 1.361 121.769 120.400 0.014 0.000 3.148 353 K HA -0.181 4.139 4.320 0.001 0.000 0.267 353 K C -0.251 176.376 176.600 0.045 0.000 0.996 353 K CA 0.567 56.869 56.287 0.025 0.000 0.737 353 K CB -1.932 30.587 32.500 0.032 0.000 1.308 353 K HN 0.446 nan 8.250 nan 0.000 0.470 354 S N -1.506 114.209 115.700 0.027 0.000 2.615 354 S HA 0.687 5.158 4.470 0.001 0.000 0.269 354 S C -3.050 171.557 174.600 0.011 0.000 1.161 354 S CA -1.549 56.675 58.200 0.041 0.000 0.817 354 S CB 2.391 65.634 63.200 0.071 0.000 1.131 354 S HN -0.052 nan 8.310 nan 0.000 0.467 355 P HA 0.421 nan 4.420 nan 0.000 0.271 355 P C -1.023 176.258 177.300 -0.031 0.000 1.216 355 P CA -0.265 62.834 63.100 -0.003 0.000 0.776 355 P CB 0.662 32.362 31.700 0.001 0.000 0.881 356 V N 3.865 123.760 119.914 -0.032 0.000 2.841 356 V HA 0.606 4.727 4.120 0.001 0.000 0.310 356 V C 0.288 176.358 176.094 -0.040 0.000 1.090 356 V CA -0.655 61.614 62.300 -0.051 0.000 0.930 356 V CB 2.215 34.020 31.823 -0.030 0.000 1.014 356 V HN 0.762 nan 8.190 nan 0.000 0.425 357 R N 1.004 121.474 120.500 -0.050 0.000 2.764 357 R HA 0.725 5.066 4.340 0.001 0.000 0.270 357 R C -1.127 175.144 176.300 -0.049 0.000 1.014 357 R CA -0.711 55.361 56.100 -0.047 0.000 0.904 357 R CB 1.814 32.081 30.300 -0.056 0.000 1.236 357 R HN 0.468 nan 8.270 nan 0.000 0.466 358 T N 0.773 115.300 114.554 -0.045 0.000 2.856 358 T HA 0.408 4.759 4.350 0.001 0.000 0.292 358 T C 0.127 174.792 174.700 -0.059 0.000 0.980 358 T CA -0.097 61.978 62.100 -0.042 0.000 1.091 358 T CB 1.277 70.124 68.868 -0.034 0.000 0.936 358 T HN 0.647 nan 8.240 nan 0.000 0.503 359 G N 0.968 109.735 108.800 -0.055 0.000 2.343 359 G HA2 0.570 4.530 3.960 0.001 0.000 0.319 359 G HA3 0.570 4.530 3.960 0.001 0.000 0.319 359 G C -0.197 174.667 174.900 -0.060 0.000 1.126 359 G CA -0.624 44.432 45.100 -0.073 0.000 0.889 359 G HN 1.133 nan 8.290 nan 0.000 0.457 360 C N 1.002 120.247 119.300 -0.093 0.000 3.311 360 C HA 0.502 4.963 4.460 0.001 0.000 0.325 360 C C 0.938 175.828 174.990 -0.166 0.000 1.352 360 C CA -1.132 57.836 59.018 -0.083 0.000 1.308 360 C CB 0.331 28.025 27.740 -0.077 0.000 1.619 360 C HN 0.801 nan 8.230 nan 0.000 0.469 361 Y N 2.019 122.102 120.300 -0.361 0.000 2.165 361 Y HA -0.004 4.547 4.550 0.001 0.000 0.286 361 Y C 2.405 178.014 175.900 -0.484 0.000 1.155 361 Y CA 3.048 60.810 58.100 -0.563 0.000 1.164 361 Y CB -0.332 37.395 38.460 -1.221 0.000 0.978 361 Y HN 0.910 nan 8.280 nan 0.000 0.513 362 A N 0.305 122.922 122.820 -0.339 0.000 1.978 362 A HA -0.226 4.094 4.320 0.001 0.000 0.220 362 A C 1.667 179.063 177.584 -0.313 0.000 1.170 362 A CA 1.996 53.853 52.037 -0.298 0.000 0.636 362 A CB -0.562 18.328 19.000 -0.183 0.000 0.810 362 A HN 0.599 nan 8.150 nan 0.000 0.448 363 N N -0.253 118.275 118.700 -0.287 0.000 2.270 363 N HA 0.052 4.793 4.740 0.001 0.000 0.198 363 N C 0.745 176.087 175.510 -0.280 0.000 1.117 363 N CA 0.716 53.621 53.050 -0.240 0.000 0.845 363 N CB 0.122 38.508 38.487 -0.169 0.000 0.980 363 N HN 0.633 nan 8.380 nan 0.000 0.486 364 S N 0.699 116.156 115.700 -0.404 0.000 2.598 364 S HA 0.175 4.646 4.470 0.001 0.000 0.267 364 S C 0.568 174.925 174.600 -0.405 0.000 1.189 364 S CA -0.323 57.633 58.200 -0.407 0.000 1.010 364 S CB 0.704 63.583 63.200 -0.535 0.000 1.084 364 S HN 0.202 nan 8.310 nan 0.000 0.541 365 D N -1.439 118.739 120.400 -0.370 0.000 2.538 365 D HA 0.205 4.846 4.640 0.001 0.000 0.231 365 D C 0.174 176.270 176.300 -0.340 0.000 1.229 365 D CA -0.507 53.312 54.000 -0.301 0.000 0.828 365 D CB -0.083 40.599 40.800 -0.197 0.000 1.035 365 D HN 0.135 nan 8.370 nan 0.000 0.495 366 R N 1.096 121.268 120.500 -0.546 0.000 2.726 366 R HA 0.354 4.694 4.340 0.001 0.000 0.272 366 R C -2.234 173.762 176.300 -0.505 0.000 1.097 366 R CA -1.608 54.133 56.100 -0.598 0.000 1.198 366 R CB -0.794 28.913 30.300 -0.989 0.000 1.114 366 R HN 0.048 nan 8.270 nan 0.000 0.550 367 P HA -0.047 nan 4.420 nan 0.000 0.261 367 P C -0.205 177.050 177.300 -0.074 0.000 1.183 367 P CA 0.429 63.462 63.100 -0.112 0.000 0.761 367 P CB 0.436 32.163 31.700 0.044 0.000 0.785 368 S N 3.486 119.177 115.700 -0.016 0.000 2.552 368 S HA 0.163 4.634 4.470 0.001 0.000 0.289 368 S C -0.020 174.669 174.600 0.148 0.000 1.304 368 S CA -0.199 58.017 58.200 0.026 0.000 1.063 368 S CB -0.467 62.737 63.200 0.007 0.000 0.848 368 S HN 0.213 nan 8.310 nan 0.000 0.499 369 I N 5.842 126.512 120.570 0.167 0.000 2.406 369 I HA 0.386 4.557 4.170 0.001 0.000 0.290 369 I C 0.255 176.456 176.117 0.140 0.000 0.999 369 I CA -0.921 60.504 61.300 0.207 0.000 1.124 369 I CB 1.688 39.820 38.000 0.220 0.000 1.289 369 I HN 0.631 nan 8.210 nan 0.000 0.441 370 I N 3.881 124.534 120.570 0.139 0.000 2.519 370 I HA 0.347 4.518 4.170 0.001 0.000 0.287 370 I C 0.168 176.341 176.117 0.093 0.000 1.047 370 I CA -0.367 60.990 61.300 0.094 0.000 1.381 370 I CB 0.570 38.618 38.000 0.080 0.000 1.417 370 I HN 0.662 nan 8.210 nan 0.000 0.540 371 N N 3.461 122.204 118.700 0.071 0.000 2.738 371 N HA -0.206 4.535 4.740 0.001 0.000 0.249 371 N C 0.177 175.750 175.510 0.106 0.000 1.047 371 N CA 1.099 54.198 53.050 0.081 0.000 0.707 371 N CB -0.887 37.653 38.487 0.087 0.000 0.937 371 N HN 0.921 nan 8.380 nan 0.000 0.545 372 A N -1.378 121.475 122.820 0.056 0.000 2.600 372 A HA 0.133 4.454 4.320 0.001 0.000 0.252 372 A C 1.464 178.992 177.584 -0.094 0.000 1.200 372 A CA 0.048 52.087 52.037 0.002 0.000 0.981 372 A CB 0.575 19.639 19.000 0.106 0.000 1.207 372 A HN 0.146 nan 8.150 nan 0.000 0.577 373 D N 1.002 121.367 120.400 -0.058 0.000 2.191 373 D HA -0.284 4.357 4.640 0.001 0.000 0.190 373 D C 1.607 177.828 176.300 -0.132 0.000 1.007 373 D CA 1.996 55.949 54.000 -0.079 0.000 0.865 373 D CB -0.047 40.726 40.800 -0.045 0.000 0.929 373 D HN 0.762 nan 8.370 nan 0.000 0.447 374 E N 0.309 120.407 120.200 -0.170 0.000 2.012 374 E HA -0.187 4.163 4.350 0.001 0.000 0.197 374 E C 2.364 178.769 176.600 -0.325 0.000 1.007 374 E CA 2.135 58.403 56.400 -0.220 0.000 0.816 374 E CB 0.082 29.648 29.700 -0.224 0.000 0.762 374 E HN 0.238 nan 8.360 nan 0.000 0.451 375 V N -1.323 118.241 119.914 -0.583 0.000 2.548 375 V HA 0.025 4.146 4.120 0.001 0.000 0.249 375 V C 2.278 178.275 176.094 -0.162 0.000 1.055 375 V CA 1.490 63.406 62.300 -0.640 0.000 1.065 375 V CB -0.743 30.316 31.823 -1.275 0.000 0.681 375 V HN 0.342 nan 8.190 nan 0.000 0.462 376 A N 0.934 123.660 122.820 -0.156 0.000 2.015 376 A HA -0.119 4.202 4.320 0.001 0.000 0.219 376 A C 1.822 179.293 177.584 -0.188 0.000 1.163 376 A CA 2.069 53.938 52.037 -0.281 0.000 0.646 376 A CB -0.858 18.008 19.000 -0.224 0.000 0.806 376 A HN 0.629 nan 8.150 nan 0.000 0.448 377 N N -0.027 118.595 118.700 -0.130 0.000 2.280 377 N HA 0.071 4.812 4.740 0.001 0.000 0.192 377 N C -0.485 174.995 175.510 -0.050 0.000 1.109 377 N CA 0.118 53.112 53.050 -0.093 0.000 0.855 377 N CB 0.259 38.696 38.487 -0.084 0.000 0.974 377 N HN 0.323 nan 8.380 nan 0.000 0.482 378 D N -0.061 120.330 120.400 -0.015 0.000 2.317 378 D HA 0.194 4.835 4.640 0.001 0.000 0.234 378 D C -1.825 174.545 176.300 0.116 0.000 1.112 378 D CA -2.353 51.684 54.000 0.061 0.000 0.840 378 D CB 1.620 42.489 40.800 0.115 0.000 1.078 378 D HN -0.033 nan 8.370 nan 0.000 0.486 379 P HA -0.079 nan 4.420 nan 0.000 0.219 379 P C 1.010 178.365 177.300 0.091 0.000 1.146 379 P CA 0.795 63.931 63.100 0.061 0.000 0.808 379 P CB 0.368 32.085 31.700 0.029 0.000 0.779 380 S N -2.036 113.732 115.700 0.112 0.000 2.481 380 S HA 0.018 4.489 4.470 0.001 0.000 0.231 380 S C 1.087 175.694 174.600 0.012 0.000 0.996 380 S CA 0.745 58.982 58.200 0.061 0.000 0.942 380 S CB -0.765 62.455 63.200 0.033 0.000 0.768 380 S HN 0.165 nan 8.310 nan 0.000 0.520 381 F N 1.042 121.041 119.950 0.081 0.000 2.664 381 F HA 0.384 4.913 4.527 0.003 0.000 0.303 381 F C 1.968 177.918 175.800 0.250 0.000 1.092 381 F CA -0.260 57.824 58.000 0.140 0.000 1.305 381 F CB -0.172 38.928 39.000 0.166 0.000 1.054 381 F HN 0.133 nan 8.300 nan 0.000 0.565 382 A N 0.492 123.485 122.820 0.288 0.000 1.892 382 A HA -0.220 4.101 4.320 0.001 0.000 0.218 382 A C 2.476 180.202 177.584 0.238 0.000 1.188 382 A CA 2.111 54.295 52.037 0.245 0.000 0.631 382 A CB -1.133 17.935 19.000 0.113 0.000 0.822 382 A HN 0.324 nan 8.150 nan 0.000 0.447 383 A N -0.363 122.546 122.820 0.147 0.000 1.902 383 A HA 0.166 4.486 4.320 0.001 0.000 0.217 383 A C 2.524 180.194 177.584 0.144 0.000 1.181 383 A CA 2.144 54.255 52.037 0.122 0.000 0.623 383 A CB -1.077 17.967 19.000 0.074 0.000 0.818 383 A HN 1.164 nan 8.150 nan 0.000 0.443 384 A N -1.025 121.866 122.820 0.118 0.000 1.917 384 A HA -0.095 4.226 4.320 0.001 0.000 0.219 384 A C 1.996 179.608 177.584 0.047 0.000 1.182 384 A CA 1.713 53.790 52.037 0.065 0.000 0.633 384 A CB -0.774 18.249 19.000 0.039 0.000 0.819 384 A HN 0.497 nan 8.150 nan 0.000 0.448 385 F N -0.037 119.970 119.950 0.094 0.000 2.128 385 F HA 0.044 4.571 4.527 0.001 0.000 0.295 385 F C 2.702 178.602 175.800 0.167 0.000 1.100 385 F CA 1.127 59.139 58.000 0.020 0.000 1.260 385 F CB -0.765 38.119 39.000 -0.193 0.000 1.009 385 F HN 0.293 nan 8.300 nan 0.000 0.476 386 G N -0.065 108.949 108.800 0.357 0.000 2.450 386 G HA2 -0.287 3.674 3.960 0.001 0.000 0.220 386 G HA3 -0.287 3.674 3.960 0.001 0.000 0.220 386 G C 1.587 176.633 174.900 0.244 0.000 1.130 386 G CA 1.048 46.315 45.100 0.277 0.000 0.760 386 G HN 0.232 nan 8.290 nan 0.000 0.557 387 N N 0.324 119.147 118.700 0.206 0.000 2.137 387 N HA -0.121 4.620 4.740 0.001 0.000 0.190 387 N C 2.298 177.907 175.510 0.164 0.000 1.017 387 N CA 1.345 54.506 53.050 0.185 0.000 0.859 387 N CB -0.378 38.208 38.487 0.166 0.000 1.002 387 N HN 0.263 nan 8.380 nan 0.000 0.428 388 V N 0.045 120.035 119.914 0.127 0.000 2.302 388 V HA -0.085 4.035 4.120 0.001 0.000 0.243 388 V C 1.087 177.072 176.094 -0.181 0.000 1.036 388 V CA 1.061 63.335 62.300 -0.044 0.000 1.020 388 V CB -0.569 31.101 31.823 -0.256 0.000 0.657 388 V HN 0.094 nan 8.190 nan 0.000 0.453 389 F N 1.136 121.064 119.950 -0.038 0.000 2.726 389 F HA 0.486 5.013 4.527 0.000 0.000 0.296 389 F C 1.110 176.932 175.800 0.037 0.000 1.250 389 F CA -0.025 57.950 58.000 -0.041 0.000 1.434 389 F CB -1.184 37.785 39.000 -0.052 0.000 1.043 389 F HN 0.048 nan 8.300 nan 0.000 0.508 390 A N 0.000 122.926 122.820 0.176 0.000 2.254 390 A HA 0.000 4.321 4.320 0.001 0.000 0.244 390 A CA 0.000 52.149 52.037 0.186 0.000 0.836 390 A CB 0.000 19.129 19.000 0.215 0.000 0.831 390 A HN 0.000 nan 8.150 nan 0.000 0.486