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 1xjb_1_B DATA FIRST_RESID 2 DATA SEQUENCE DSKYQCVKLN DGHFMPVLGF GTYAPAEVPK SKALEAVKLA IEAGFHHIDS DATA SEQUENCE AHVYNNEEQV GLAIRSKIAD GSVKREDIFY TSKLWSNSHR PELVRPALER DATA SEQUENCE SLKNLQLDYV DLYLIHFPVS VKPGEEVIPK DENGKILFDT VDLCATWEAM DATA SEQUENCE EKCKDAGLAK SIGVSNFNHR LLEMILNKPG LKYKPVCNQV ECHPYFNQRK DATA SEQUENCE LLDFCKSKDI VLVAYSALGS HREEPWVDPN SPVLLEDPVL CALAKKHKRT DATA SEQUENCE PALIALRYQL QRGVVVLAKS YNEQRIRQNV QVFEFQLTSE EMKAIDGLNR DATA SEQUENCE NVRYLTLDIF AGPPNYPFSD EY 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.347 176.300 0.078 0.000 2.045 2 D CA 0.000 54.050 54.000 0.084 0.000 0.868 2 D CB 0.000 40.852 40.800 0.086 0.000 0.688 3 S N -0.680 115.094 115.700 0.123 0.000 1.929 3 S HA -0.231 4.239 4.470 -0.000 0.000 0.234 3 S C -0.246 174.369 174.600 0.024 0.000 1.022 3 S CA 2.110 60.363 58.200 0.089 0.000 1.520 3 S CB -1.351 61.868 63.200 0.032 0.000 1.942 3 S HN 0.738 nan 8.310 nan 0.000 0.555 4 K N 0.607 121.002 120.400 -0.009 0.000 2.259 4 K HA 0.686 5.006 4.320 -0.000 0.000 0.252 4 K C -0.725 175.822 176.600 -0.088 0.000 0.936 4 K CA -0.341 55.835 56.287 -0.185 0.000 0.810 4 K CB 1.730 34.132 32.500 -0.164 0.000 1.143 4 K HN 0.488 nan 8.250 nan 0.000 0.427 5 Y N -1.797 118.330 120.300 -0.288 0.000 2.689 5 Y HA 0.268 4.818 4.550 -0.000 0.000 0.333 5 Y C -1.126 174.587 175.900 -0.311 0.000 1.208 5 Y CA -1.485 56.407 58.100 -0.347 0.000 1.055 5 Y CB 0.836 39.074 38.460 -0.371 0.000 1.304 5 Y HN 0.299 nan 8.280 nan 0.000 0.455 6 Q N 1.833 121.482 119.800 -0.250 0.000 2.295 6 Q HA 0.532 4.872 4.340 -0.000 0.000 0.259 6 Q C -0.654 175.352 176.000 0.010 0.000 0.976 6 Q CA -0.430 55.268 55.803 -0.175 0.000 0.923 6 Q CB 1.067 29.671 28.738 -0.223 0.000 1.185 6 Q HN 0.816 nan 8.270 nan 0.000 0.410 7 C N -0.375 118.927 119.300 0.003 0.000 3.154 7 C HA 0.903 5.363 4.460 -0.000 0.000 0.312 7 C C -0.374 174.703 174.990 0.145 0.000 1.349 7 C CA -0.972 58.109 59.018 0.104 0.000 1.518 7 C CB 1.059 28.872 27.740 0.123 0.000 1.934 7 C HN 0.662 nan 8.230 nan 0.000 0.462 8 V N 0.784 120.785 119.914 0.144 0.000 2.864 8 V HA 0.581 4.701 4.120 -0.000 0.000 0.314 8 V C -0.479 175.602 176.094 -0.022 0.000 1.073 8 V CA -0.479 61.873 62.300 0.087 0.000 0.956 8 V CB 1.880 33.716 31.823 0.021 0.000 1.023 8 V HN 1.044 nan 8.190 nan 0.000 0.435 9 K N 4.997 125.278 120.400 -0.199 0.000 2.312 9 K HA 0.476 4.796 4.320 -0.000 0.000 0.287 9 K C -0.627 175.758 176.600 -0.359 0.000 1.062 9 K CA -0.393 55.495 56.287 -0.664 0.000 0.934 9 K CB 0.574 32.717 32.500 -0.596 0.000 1.027 9 K HN 0.653 nan 8.250 nan 0.000 0.478 10 L N 3.023 124.047 121.223 -0.332 0.000 2.456 10 L HA 0.114 4.454 4.340 -0.000 0.000 0.257 10 L C 1.528 178.316 176.870 -0.137 0.000 1.162 10 L CA -0.633 54.120 54.840 -0.145 0.000 0.808 10 L CB 0.431 42.472 42.059 -0.029 0.000 1.136 10 L HN 0.754 nan 8.230 nan 0.000 0.466 11 N N -0.133 118.527 118.700 -0.065 0.000 2.609 11 N HA -0.172 4.568 4.740 -0.000 0.000 0.190 11 N C 0.472 175.966 175.510 -0.028 0.000 1.157 11 N CA 0.802 53.823 53.050 -0.049 0.000 0.918 11 N CB -0.434 38.040 38.487 -0.022 0.000 0.978 11 N HN 0.675 nan 8.380 nan 0.000 0.448 12 D N -2.685 117.695 120.400 -0.032 0.000 2.402 12 D HA 0.241 4.881 4.640 -0.000 0.000 0.216 12 D C 1.192 177.387 176.300 -0.175 0.000 1.128 12 D CA -0.014 53.961 54.000 -0.042 0.000 0.833 12 D CB -0.234 40.564 40.800 -0.004 0.000 0.971 12 D HN 0.241 nan 8.370 nan 0.000 0.503 13 G N -0.118 108.555 108.800 -0.212 0.000 2.241 13 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 13 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 13 G C 0.234 174.917 174.900 -0.361 0.000 0.998 13 G CA -0.059 44.868 45.100 -0.288 0.000 0.621 13 G HN 0.509 nan 8.290 nan 0.000 0.519 14 H N -0.580 118.417 119.070 -0.120 0.000 2.546 14 H HA 0.621 5.177 4.556 -0.000 0.000 0.365 14 H C -0.270 174.965 175.328 -0.154 0.000 1.220 14 H CA -0.026 56.025 56.048 0.005 0.000 1.386 14 H CB 0.564 30.384 29.762 0.097 0.000 1.510 14 H HN 0.107 nan 8.280 nan 0.000 0.591 15 F N 0.854 120.957 119.950 0.256 0.000 2.495 15 F HA 0.297 4.824 4.527 -0.000 0.000 0.327 15 F C 0.512 176.351 175.800 0.065 0.000 1.103 15 F CA -0.605 57.466 58.000 0.118 0.000 0.949 15 F CB 1.427 40.463 39.000 0.060 0.000 1.142 15 F HN 0.211 nan 8.300 nan 0.000 0.457 16 M N 5.856 125.448 119.600 -0.013 0.000 2.227 16 M HA 0.527 5.007 4.480 -0.000 0.000 0.335 16 M C -2.835 173.353 176.300 -0.186 0.000 1.053 16 M CA -1.968 53.012 55.300 -0.532 0.000 0.973 16 M CB 1.994 34.223 32.600 -0.617 0.000 1.623 16 M HN 0.184 nan 8.290 nan 0.000 0.434 17 P HA -0.018 nan 4.420 nan 0.000 0.268 17 P C 0.673 178.123 177.300 0.250 0.000 1.204 17 P CA -0.304 62.925 63.100 0.214 0.000 0.768 17 P CB 0.581 32.493 31.700 0.353 0.000 0.842 18 V N 1.534 121.604 119.914 0.260 0.000 3.217 18 V HA 0.047 4.167 4.120 -0.000 0.000 0.264 18 V C 0.619 176.875 176.094 0.270 0.000 1.135 18 V CA 0.907 63.353 62.300 0.244 0.000 1.142 18 V CB -0.770 31.189 31.823 0.226 0.000 0.754 18 V HN 0.268 nan 8.190 nan 0.000 0.484 19 L N 2.223 123.660 121.223 0.356 0.000 2.305 19 L HA 0.920 5.260 4.340 -0.000 0.000 0.284 19 L C 0.194 177.244 176.870 0.300 0.000 1.013 19 L CA -0.143 54.861 54.840 0.274 0.000 0.819 19 L CB 0.850 43.044 42.059 0.225 0.000 1.227 19 L HN 0.189 nan 8.230 nan 0.000 0.417 20 G N 3.418 112.301 108.800 0.138 0.000 2.448 20 G HA2 0.465 4.425 3.960 -0.000 0.000 0.324 20 G HA3 0.465 4.425 3.960 -0.000 0.000 0.324 20 G C -1.703 173.318 174.900 0.201 0.000 1.203 20 G CA -0.472 44.543 45.100 -0.142 0.000 0.954 20 G HN 0.467 nan 8.290 nan 0.000 0.480 21 F N 2.152 122.060 119.950 -0.070 0.000 2.404 21 F HA 0.641 5.167 4.527 -0.000 0.000 0.354 21 F C 0.616 176.327 175.800 -0.147 0.000 1.122 21 F CA -1.167 56.597 58.000 -0.392 0.000 1.080 21 F CB 1.247 39.801 39.000 -0.744 0.000 1.131 21 F HN 0.559 nan 8.300 nan 0.000 0.471 22 G N 2.779 111.119 108.800 -0.766 0.000 2.415 22 G HA2 0.391 4.351 3.960 -0.000 0.000 0.269 22 G HA3 0.391 4.351 3.960 -0.000 0.000 0.269 22 G C 0.396 174.834 174.900 -0.771 0.000 1.209 22 G CA 0.046 44.838 45.100 -0.513 0.000 0.835 22 G HN 0.841 nan 8.290 nan 0.000 0.534 23 T N -1.183 113.194 114.554 -0.295 0.000 3.040 23 T HA 0.145 4.495 4.350 -0.000 0.000 0.266 23 T C 0.301 174.987 174.700 -0.024 0.000 1.005 23 T CA -0.386 61.635 62.100 -0.131 0.000 0.906 23 T CB -0.265 68.652 68.868 0.082 0.000 1.082 23 T HN 0.397 nan 8.240 nan 0.000 0.531 24 Y N 2.727 122.794 120.300 -0.388 0.000 2.411 24 Y HA 0.537 5.087 4.550 -0.000 0.000 0.333 24 Y C -0.143 175.511 175.900 -0.410 0.000 1.186 24 Y CA -0.928 56.795 58.100 -0.628 0.000 1.381 24 Y CB 0.349 38.133 38.460 -1.128 0.000 1.273 24 Y HN 0.403 nan 8.280 nan 0.000 0.546 25 A N 7.271 129.221 122.820 -1.450 0.000 2.488 25 A HA 0.623 4.943 4.320 -0.000 0.000 0.298 25 A C -2.898 173.898 177.584 -1.312 0.000 1.044 25 A CA -1.923 49.395 52.037 -1.198 0.000 0.693 25 A CB 0.999 19.411 19.000 -0.979 0.000 1.272 25 A HN 0.583 nan 8.150 nan 0.000 0.402 26 P HA 0.134 nan 4.420 nan 0.000 0.269 26 P C 1.211 178.304 177.300 -0.345 0.000 1.205 26 P CA 0.833 63.635 63.100 -0.496 0.000 0.780 26 P CB 0.582 32.131 31.700 -0.251 0.000 0.858 27 A N 2.647 125.373 122.820 -0.156 0.000 1.917 27 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 27 A C 1.828 179.352 177.584 -0.100 0.000 1.182 27 A CA 1.945 53.928 52.037 -0.090 0.000 0.633 27 A CB -1.147 17.848 19.000 -0.008 0.000 0.819 27 A HN 0.712 nan 8.150 nan 0.000 0.448 28 E N 0.338 120.479 120.200 -0.097 0.000 2.338 28 E HA -0.047 4.303 4.350 -0.000 0.000 0.197 28 E C 0.123 176.661 176.600 -0.103 0.000 1.007 28 E CA 0.753 57.103 56.400 -0.083 0.000 0.849 28 E CB -0.781 28.879 29.700 -0.068 0.000 0.774 28 E HN 0.291 nan 8.360 nan 0.000 0.506 29 V N 3.448 123.267 119.914 -0.159 0.000 2.498 29 V HA 0.197 4.316 4.120 -0.000 0.000 0.279 29 V C -2.164 173.861 176.094 -0.114 0.000 1.048 29 V CA -1.647 60.554 62.300 -0.164 0.000 0.967 29 V CB 1.019 32.670 31.823 -0.287 0.000 0.988 29 V HN 0.069 nan 8.190 nan 0.000 0.473 30 P HA 0.148 nan 4.420 nan 0.000 0.267 30 P C 0.617 177.915 177.300 -0.003 0.000 1.205 30 P CA -0.337 62.747 63.100 -0.027 0.000 0.765 30 P CB 0.478 32.174 31.700 -0.007 0.000 0.828 31 K N 1.189 121.586 120.400 -0.004 0.000 2.362 31 K HA -0.081 4.239 4.320 -0.000 0.000 0.202 31 K C 1.475 178.102 176.600 0.044 0.000 1.045 31 K CA 1.198 57.496 56.287 0.019 0.000 0.936 31 K CB -0.567 31.938 32.500 0.008 0.000 0.747 31 K HN 0.371 nan 8.250 nan 0.000 0.467 32 S N 0.688 116.408 115.700 0.034 0.000 2.481 32 S HA -0.001 4.469 4.470 -0.000 0.000 0.231 32 S C 1.592 176.220 174.600 0.047 0.000 0.996 32 S CA 0.690 58.907 58.200 0.029 0.000 0.942 32 S CB 0.124 63.334 63.200 0.016 0.000 0.768 32 S HN 0.300 nan 8.310 nan 0.000 0.520 33 K N 1.218 121.683 120.400 0.109 0.000 2.296 33 K HA 0.134 4.454 4.320 -0.000 0.000 0.200 33 K C 2.229 178.870 176.600 0.069 0.000 1.048 33 K CA 0.783 57.173 56.287 0.172 0.000 0.966 33 K CB -0.153 32.540 32.500 0.323 0.000 0.754 33 K HN 0.329 nan 8.250 nan 0.000 0.466 34 A N 1.466 124.359 122.820 0.122 0.000 1.930 34 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 34 A C 2.057 179.581 177.584 -0.100 0.000 1.175 34 A CA 0.886 52.881 52.037 -0.070 0.000 0.627 34 A CB -0.399 18.671 19.000 0.116 0.000 0.815 34 A HN 0.228 nan 8.150 nan 0.000 0.443 35 L N -0.036 121.163 121.223 -0.039 0.000 1.990 35 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 35 L C 2.116 178.938 176.870 -0.080 0.000 1.072 35 L CA 2.757 57.569 54.840 -0.046 0.000 0.755 35 L CB -0.660 41.383 42.059 -0.026 0.000 0.889 35 L HN 0.381 nan 8.230 nan 0.000 0.432 36 E N -0.398 119.751 120.200 -0.086 0.000 2.106 36 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 36 E C 2.173 178.677 176.600 -0.160 0.000 0.984 36 E CA 1.256 57.597 56.400 -0.099 0.000 0.806 36 E CB -0.429 29.234 29.700 -0.062 0.000 0.750 36 E HN 0.636 nan 8.360 nan 0.000 0.458 37 A N 0.139 122.811 122.820 -0.247 0.000 1.898 37 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 37 A C 2.404 179.783 177.584 -0.342 0.000 1.181 37 A CA 1.378 53.217 52.037 -0.329 0.000 0.620 37 A CB -0.632 17.936 19.000 -0.719 0.000 0.819 37 A HN 0.156 nan 8.150 nan 0.000 0.442 38 V N 0.112 119.908 119.914 -0.197 0.000 2.343 38 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 38 V C 2.424 178.370 176.094 -0.247 0.000 1.051 38 V CA 2.346 64.536 62.300 -0.183 0.000 1.036 38 V CB -0.710 31.115 31.823 0.004 0.000 0.654 38 V HN 0.541 nan 8.190 nan 0.000 0.451 39 K N -0.183 120.111 120.400 -0.175 0.000 2.063 39 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 39 K C 2.118 178.615 176.600 -0.172 0.000 1.048 39 K CA 1.415 57.616 56.287 -0.144 0.000 0.928 39 K CB -0.310 32.129 32.500 -0.101 0.000 0.713 39 K HN 0.338 nan 8.250 nan 0.000 0.442 40 L N 0.381 121.481 121.223 -0.205 0.000 2.005 40 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 40 L C 2.599 179.329 176.870 -0.233 0.000 1.072 40 L CA 1.168 55.900 54.840 -0.181 0.000 0.744 40 L CB -0.624 41.335 42.059 -0.166 0.000 0.895 40 L HN 0.228 nan 8.230 nan 0.000 0.433 41 A N 0.425 122.953 122.820 -0.487 0.000 1.903 41 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 41 A C 2.192 179.674 177.584 -0.169 0.000 1.191 41 A CA 2.041 53.707 52.037 -0.618 0.000 0.638 41 A CB -0.856 17.002 19.000 -1.904 0.000 0.823 41 A HN 0.393 nan 8.150 nan 0.000 0.451 42 I N -0.645 119.792 120.570 -0.222 0.000 2.142 42 I HA -0.236 3.934 4.170 -0.000 0.000 0.240 42 I C 2.538 178.577 176.117 -0.130 0.000 1.078 42 I CA 1.428 62.634 61.300 -0.156 0.000 1.343 42 I CB -0.492 37.423 38.000 -0.141 0.000 1.046 42 I HN 0.298 nan 8.210 nan 0.000 0.405 43 E N 1.010 121.148 120.200 -0.103 0.000 2.114 43 E HA -0.264 4.086 4.350 -0.000 0.000 0.199 43 E C 2.249 178.822 176.600 -0.045 0.000 1.008 43 E CA 1.701 58.061 56.400 -0.068 0.000 0.810 43 E CB -0.418 29.246 29.700 -0.059 0.000 0.739 43 E HN 0.545 nan 8.360 nan 0.000 0.456 44 A N -0.414 122.392 122.820 -0.022 0.000 2.121 44 A HA 0.118 4.438 4.320 -0.000 0.000 0.218 44 A C 1.784 179.352 177.584 -0.026 0.000 1.154 44 A CA 1.702 53.746 52.037 0.011 0.000 0.679 44 A CB -0.110 18.937 19.000 0.078 0.000 0.795 44 A HN 0.359 nan 8.150 nan 0.000 0.458 45 G N -2.911 105.846 108.800 -0.072 0.000 2.183 45 G HA2 -0.126 3.833 3.960 -0.000 0.000 0.168 45 G HA3 -0.126 3.833 3.960 -0.000 0.000 0.168 45 G C -0.061 174.705 174.900 -0.223 0.000 1.008 45 G CA -0.310 44.707 45.100 -0.139 0.000 0.677 45 G HN 0.230 nan 8.290 nan 0.000 0.498 46 F N 1.476 121.312 119.950 -0.191 0.000 2.529 46 F HA 0.447 4.974 4.527 -0.000 0.000 0.365 46 F C 1.604 177.204 175.800 -0.332 0.000 1.102 46 F CA 0.420 58.348 58.000 -0.120 0.000 1.271 46 F CB 0.643 39.606 39.000 -0.061 0.000 1.120 46 F HN 0.102 nan 8.300 nan 0.000 0.579 47 H N 1.043 120.181 119.070 0.112 0.000 3.058 47 H HA 0.093 4.649 4.556 -0.000 0.000 0.266 47 H C -0.535 174.949 175.328 0.260 0.000 1.135 47 H CA 0.113 56.136 56.048 -0.042 0.000 1.174 47 H CB 0.359 29.734 29.762 -0.646 0.000 1.581 47 H HN 0.629 nan 8.280 nan 0.000 0.553 48 H N 0.537 119.819 119.070 0.354 0.000 2.689 48 H HA 0.353 4.909 4.556 -0.000 0.000 0.346 48 H C -1.250 174.327 175.328 0.415 0.000 1.037 48 H CA -0.786 55.509 56.048 0.412 0.000 1.234 48 H CB 1.125 31.069 29.762 0.303 0.000 1.572 48 H HN -0.060 nan 8.280 nan 0.000 0.524 49 I N 4.509 125.518 120.570 0.732 0.000 2.466 49 I HA 0.122 4.292 4.170 -0.000 0.000 0.289 49 I C -0.558 175.825 176.117 0.443 0.000 1.026 49 I CA -0.574 61.040 61.300 0.524 0.000 1.078 49 I CB 1.439 39.744 38.000 0.509 0.000 1.249 49 I HN 0.751 nan 8.210 nan 0.000 0.429 50 D N 3.916 124.482 120.400 0.276 0.000 2.349 50 D HA 0.573 5.213 4.640 -0.000 0.000 0.232 50 D C -0.380 176.047 176.300 0.211 0.000 1.071 50 D CA 0.133 54.246 54.000 0.188 0.000 0.832 50 D CB 1.349 42.242 40.800 0.156 0.000 1.086 50 D HN 0.514 nan 8.370 nan 0.000 0.504 51 S N 2.369 118.147 115.700 0.130 0.000 3.132 51 S HA 0.970 5.440 4.470 -0.000 0.000 0.322 51 S C -1.710 172.792 174.600 -0.163 0.000 1.124 51 S CA -0.074 58.278 58.200 0.253 0.000 0.906 51 S CB 1.031 64.476 63.200 0.409 0.000 1.349 51 S HN 0.801 nan 8.310 nan 0.000 0.686 52 A N -0.272 122.352 122.820 -0.327 0.000 2.581 52 A HA 0.445 4.765 4.320 -0.000 0.000 0.294 52 A C 0.164 177.641 177.584 -0.177 0.000 1.035 52 A CA -0.056 51.714 52.037 -0.445 0.000 0.684 52 A CB -0.237 18.122 19.000 -1.069 0.000 1.282 52 A HN 0.983 nan 8.150 nan 0.000 0.417 53 H N 0.850 119.906 119.070 -0.025 0.000 2.352 53 H HA -0.133 4.423 4.556 -0.000 0.000 0.299 53 H C 1.662 176.974 175.328 -0.027 0.000 1.097 53 H CA 2.879 58.957 56.048 0.051 0.000 1.311 53 H CB 0.356 30.207 29.762 0.148 0.000 1.377 53 H HN 0.476 nan 8.280 nan 0.000 0.504 54 V N 1.154 120.928 119.914 -0.235 0.000 2.970 54 V HA -0.195 3.925 4.120 -0.000 0.000 0.260 54 V C 1.413 177.407 176.094 -0.167 0.000 1.100 54 V CA 1.035 63.084 62.300 -0.419 0.000 1.122 54 V CB -0.840 30.496 31.823 -0.812 0.000 0.721 54 V HN 0.404 nan 8.190 nan 0.000 0.483 55 Y N 0.156 120.405 120.300 -0.085 0.000 2.583 55 Y HA 0.128 4.678 4.550 -0.000 0.000 0.293 55 Y C 1.636 177.529 175.900 -0.011 0.000 1.157 55 Y CA -0.120 58.004 58.100 0.040 0.000 1.315 55 Y CB -1.608 36.939 38.460 0.146 0.000 1.021 55 Y HN 0.527 nan 8.280 nan 0.000 0.536 56 N N 1.399 120.118 118.700 0.032 0.000 2.721 56 N HA -0.256 4.484 4.740 -0.000 0.000 0.249 56 N C -0.231 175.303 175.510 0.040 0.000 1.072 56 N CA 0.618 53.652 53.050 -0.026 0.000 0.710 56 N CB -0.825 37.638 38.487 -0.041 0.000 0.993 56 N HN 0.567 nan 8.380 nan 0.000 0.547 57 N N -1.287 117.471 118.700 0.097 0.000 2.184 57 N HA 0.093 4.833 4.740 -0.000 0.000 0.234 57 N C 0.510 176.078 175.510 0.097 0.000 1.282 57 N CA -0.242 52.868 53.050 0.099 0.000 0.877 57 N CB 0.106 38.674 38.487 0.135 0.000 1.184 57 N HN 0.310 nan 8.380 nan 0.000 0.510 58 E N 1.020 121.278 120.200 0.095 0.000 2.153 58 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 58 E C 0.882 177.492 176.600 0.017 0.000 0.988 58 E CA 0.930 57.379 56.400 0.082 0.000 0.811 58 E CB 0.085 29.858 29.700 0.122 0.000 0.746 58 E HN 0.532 nan 8.360 nan 0.000 0.466 59 E N 0.520 120.732 120.200 0.020 0.000 2.058 59 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 59 E C 2.111 178.702 176.600 -0.016 0.000 0.997 59 E CA 1.270 57.669 56.400 -0.003 0.000 0.801 59 E CB 0.040 29.743 29.700 0.005 0.000 0.746 59 E HN 0.169 nan 8.360 nan 0.000 0.450 60 Q N -0.089 119.712 119.800 0.001 0.000 2.062 60 Q HA -0.066 4.274 4.340 -0.000 0.000 0.196 60 Q C 2.281 178.273 176.000 -0.014 0.000 0.967 60 Q CA 0.785 56.586 55.803 -0.003 0.000 0.832 60 Q CB -0.236 28.511 28.738 0.014 0.000 0.899 60 Q HN 0.088 nan 8.270 nan 0.000 0.442 61 V N 0.457 120.374 119.914 0.005 0.000 2.332 61 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 61 V C 2.088 178.125 176.094 -0.095 0.000 1.055 61 V CA 2.055 64.357 62.300 0.003 0.000 1.038 61 V CB -1.287 30.591 31.823 0.091 0.000 0.651 61 V HN 0.552 nan 8.190 nan 0.000 0.450 62 G N -0.324 108.389 108.800 -0.144 0.000 2.421 62 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 62 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 62 G C 1.564 176.386 174.900 -0.130 0.000 1.171 62 G CA 1.065 46.043 45.100 -0.204 0.000 0.775 62 G HN 0.408 nan 8.290 nan 0.000 0.543 63 L N 1.605 122.777 121.223 -0.085 0.000 2.013 63 L HA -0.006 4.334 4.340 -0.000 0.000 0.212 63 L C 3.146 179.977 176.870 -0.065 0.000 1.073 63 L CA 2.269 57.070 54.840 -0.066 0.000 0.753 63 L CB -0.929 41.103 42.059 -0.045 0.000 0.890 63 L HN 0.272 nan 8.230 nan 0.000 0.432 64 A N -0.330 122.453 122.820 -0.062 0.000 1.873 64 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 64 A C 2.307 179.850 177.584 -0.068 0.000 1.193 64 A CA 2.506 54.505 52.037 -0.062 0.000 0.629 64 A CB -1.012 17.953 19.000 -0.058 0.000 0.826 64 A HN 0.531 nan 8.150 nan 0.000 0.447 65 I N -1.221 119.301 120.570 -0.080 0.000 2.142 65 I HA -0.260 3.910 4.170 -0.000 0.000 0.240 65 I C 2.766 178.837 176.117 -0.076 0.000 1.078 65 I CA 1.538 62.790 61.300 -0.080 0.000 1.343 65 I CB -0.314 37.614 38.000 -0.121 0.000 1.046 65 I HN 0.273 nan 8.210 nan 0.000 0.405 66 R N -0.127 120.320 120.500 -0.089 0.000 2.193 66 R HA -0.139 4.201 4.340 -0.000 0.000 0.229 66 R C 2.466 178.734 176.300 -0.054 0.000 1.110 66 R CA 1.461 57.516 56.100 -0.075 0.000 0.988 66 R CB -0.275 29.977 30.300 -0.079 0.000 0.871 66 R HN 0.319 nan 8.270 nan 0.000 0.458 67 S N 0.417 116.085 115.700 -0.053 0.000 2.425 67 S HA -0.014 4.456 4.470 -0.000 0.000 0.225 67 S C 1.581 176.156 174.600 -0.040 0.000 1.024 67 S CA 0.693 58.867 58.200 -0.044 0.000 0.951 67 S CB 0.239 63.411 63.200 -0.046 0.000 0.796 67 S HN 0.090 nan 8.310 nan 0.000 0.498 68 K N 0.769 121.142 120.400 -0.045 0.000 2.418 68 K HA 0.260 4.580 4.320 -0.000 0.000 0.195 68 K C 1.723 178.305 176.600 -0.029 0.000 1.035 68 K CA 0.238 56.500 56.287 -0.041 0.000 1.003 68 K CB -0.156 32.312 32.500 -0.054 0.000 0.793 68 K HN 0.475 nan 8.250 nan 0.000 0.494 69 I N 0.822 121.375 120.570 -0.028 0.000 2.188 69 I HA -0.172 3.998 4.170 -0.000 0.000 0.237 69 I C 2.268 178.377 176.117 -0.013 0.000 1.073 69 I CA 0.916 62.206 61.300 -0.017 0.000 1.359 69 I CB -0.405 37.582 38.000 -0.022 0.000 1.083 69 I HN -0.011 nan 8.210 nan 0.000 0.412 70 A N 0.755 123.564 122.820 -0.020 0.000 2.131 70 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 70 A C 1.619 179.195 177.584 -0.012 0.000 1.158 70 A CA 1.976 54.004 52.037 -0.016 0.000 0.665 70 A CB -0.695 18.294 19.000 -0.020 0.000 0.795 70 A HN 0.659 nan 8.150 nan 0.000 0.460 71 D N -1.309 119.083 120.400 -0.014 0.000 2.358 71 D HA 0.215 4.855 4.640 -0.000 0.000 0.224 71 D C 1.126 177.422 176.300 -0.007 0.000 1.123 71 D CA 0.533 54.525 54.000 -0.012 0.000 0.833 71 D CB -0.950 39.840 40.800 -0.017 0.000 0.946 71 D HN 0.519 nan 8.370 nan 0.000 0.505 72 G N 0.746 109.544 108.800 -0.003 0.000 2.280 72 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.282 72 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.282 72 G C 1.106 176.011 174.900 0.008 0.000 1.000 72 G CA 0.999 46.102 45.100 0.006 0.000 0.751 72 G HN 0.484 nan 8.290 nan 0.000 0.515 73 S N -1.941 113.758 115.700 -0.002 0.000 2.419 73 S HA 0.239 4.709 4.470 -0.000 0.000 0.233 73 S C 0.999 175.602 174.600 0.005 0.000 1.016 73 S CA 1.639 59.836 58.200 -0.005 0.000 0.974 73 S CB -0.016 63.170 63.200 -0.023 0.000 0.786 73 S HN 1.340 nan 8.310 nan 0.000 0.492 74 V N -0.289 119.633 119.914 0.013 0.000 3.204 74 V HA 0.524 4.644 4.120 -0.000 0.000 0.298 74 V C -1.356 174.768 176.094 0.051 0.000 1.328 74 V CA -1.042 61.283 62.300 0.041 0.000 1.035 74 V CB 2.260 34.088 31.823 0.009 0.000 1.095 74 V HN 0.243 nan 8.190 nan 0.000 0.442 75 K N 1.579 122.031 120.400 0.085 0.000 2.166 75 K HA 0.553 4.873 4.320 -0.000 0.000 0.245 75 K C 0.786 177.441 176.600 0.091 0.000 0.967 75 K CA -0.703 55.631 56.287 0.077 0.000 0.863 75 K CB 1.580 34.131 32.500 0.084 0.000 1.107 75 K HN 0.617 nan 8.250 nan 0.000 0.436 76 R N 1.387 121.931 120.500 0.074 0.000 2.096 76 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 76 R C 0.822 177.207 176.300 0.141 0.000 1.127 76 R CA 1.925 58.066 56.100 0.069 0.000 0.968 76 R CB -0.210 30.116 30.300 0.043 0.000 0.861 76 R HN 0.665 nan 8.270 nan 0.000 0.440 77 E N 0.342 120.638 120.200 0.160 0.000 2.268 77 E HA -0.090 4.260 4.350 -0.000 0.000 0.195 77 E C 0.563 177.301 176.600 0.230 0.000 0.995 77 E CA 1.212 57.726 56.400 0.190 0.000 0.836 77 E CB -0.019 29.767 29.700 0.143 0.000 0.763 77 E HN 0.373 nan 8.360 nan 0.000 0.491 78 D N -0.281 120.258 120.400 0.231 0.000 2.342 78 D HA 0.070 4.710 4.640 -0.000 0.000 0.221 78 D C -0.185 176.318 176.300 0.337 0.000 1.101 78 D CA 0.101 54.295 54.000 0.322 0.000 0.837 78 D CB 0.576 41.563 40.800 0.312 0.000 0.938 78 D HN 0.082 nan 8.370 nan 0.000 0.508 79 I N 1.129 121.857 120.570 0.265 0.000 2.406 79 I HA 0.222 4.392 4.170 -0.000 0.000 0.290 79 I C -0.586 175.720 176.117 0.316 0.000 0.999 79 I CA -0.856 60.596 61.300 0.255 0.000 1.124 79 I CB 1.383 39.473 38.000 0.150 0.000 1.289 79 I HN -0.197 nan 8.210 nan 0.000 0.441 80 F N 8.793 128.872 119.950 0.216 0.000 2.313 80 F HA 0.332 4.859 4.527 -0.000 0.000 0.369 80 F C -0.881 175.032 175.800 0.188 0.000 1.109 80 F CA -0.649 57.442 58.000 0.152 0.000 1.132 80 F CB 0.454 39.487 39.000 0.055 0.000 1.291 80 F HN 0.360 nan 8.300 nan 0.000 0.496 81 Y N 5.265 125.505 120.300 -0.100 0.000 2.331 81 Y HA 0.495 5.045 4.550 -0.000 0.000 0.338 81 Y C -0.561 175.300 175.900 -0.066 0.000 0.976 81 Y CA -0.696 57.409 58.100 0.008 0.000 1.137 81 Y CB 1.060 39.503 38.460 -0.029 0.000 1.172 81 Y HN 0.504 nan 8.280 nan 0.000 0.478 82 T N 5.076 119.167 114.554 -0.771 0.000 2.794 82 T HA 0.473 4.823 4.350 -0.000 0.000 0.280 82 T C -0.668 173.529 174.700 -0.838 0.000 0.987 82 T CA -0.544 61.222 62.100 -0.557 0.000 0.993 82 T CB 1.281 70.119 68.868 -0.050 0.000 0.939 82 T HN 0.619 nan 8.240 nan 0.000 0.449 83 S N 2.102 117.586 115.700 -0.361 0.000 2.715 83 S HA 0.761 5.231 4.470 -0.000 0.000 0.307 83 S C -1.447 173.180 174.600 0.045 0.000 1.119 83 S CA -0.872 57.289 58.200 -0.065 0.000 0.937 83 S CB 0.952 64.294 63.200 0.237 0.000 1.150 83 S HN 0.619 nan 8.310 nan 0.000 0.521 84 K N 1.214 121.617 120.400 0.005 0.000 2.501 84 K HA 0.421 4.741 4.320 -0.000 0.000 0.252 84 K C -1.651 174.882 176.600 -0.111 0.000 0.934 84 K CA -0.759 55.396 56.287 -0.221 0.000 0.797 84 K CB 1.932 34.200 32.500 -0.387 0.000 1.270 84 K HN 0.461 nan 8.250 nan 0.000 0.431 85 L N 3.457 124.429 121.223 -0.419 0.000 2.361 85 L HA 0.225 4.565 4.340 -0.000 0.000 0.278 85 L C -0.275 176.732 176.870 0.227 0.000 1.113 85 L CA 0.003 54.789 54.840 -0.090 0.000 0.849 85 L CB 0.233 42.155 42.059 -0.229 0.000 1.155 85 L HN 0.637 nan 8.230 nan 0.000 0.452 86 W N 4.438 125.812 121.300 0.123 0.000 2.129 86 W HA 0.059 4.719 4.660 -0.000 0.000 0.349 86 W C 0.709 177.203 176.519 -0.041 0.000 1.279 86 W CA -0.473 56.928 57.345 0.094 0.000 1.306 86 W CB 1.266 30.817 29.460 0.151 0.000 1.140 86 W HN 0.634 nan 8.180 nan 0.000 0.613 87 S N 1.626 116.275 115.700 -1.751 0.000 2.547 87 S HA -0.209 4.261 4.470 -0.000 0.000 0.235 87 S C 1.221 175.271 174.600 -0.916 0.000 0.980 87 S CA 1.160 58.408 58.200 -1.587 0.000 0.941 87 S CB -0.283 61.971 63.200 -1.576 0.000 0.763 87 S HN 0.505 nan 8.310 nan 0.000 0.532 88 N N 0.310 118.735 118.700 -0.459 0.000 2.398 88 N HA 0.080 4.820 4.740 -0.000 0.000 0.188 88 N C 0.165 175.642 175.510 -0.055 0.000 1.122 88 N CA 0.149 53.131 53.050 -0.113 0.000 0.866 88 N CB -0.019 38.544 38.487 0.128 0.000 0.970 88 N HN 0.033 nan 8.380 nan 0.000 0.462 89 S N -0.692 114.957 115.700 -0.084 0.000 2.809 89 S HA 0.204 4.674 4.470 -0.000 0.000 0.248 89 S C 0.356 175.025 174.600 0.115 0.000 1.071 89 S CA -0.597 57.623 58.200 0.033 0.000 1.059 89 S CB -0.296 62.944 63.200 0.067 0.000 0.923 89 S HN 0.438 nan 8.310 nan 0.000 0.516 90 H N 1.089 120.149 119.070 -0.017 0.000 2.502 90 H HA 0.163 4.719 4.556 -0.000 0.000 0.283 90 H C 0.859 176.197 175.328 0.017 0.000 1.015 90 H CA 0.183 56.228 56.048 -0.005 0.000 1.298 90 H CB 0.342 30.087 29.762 -0.029 0.000 1.411 90 H HN 0.165 nan 8.280 nan 0.000 0.556 91 R N 1.360 121.943 120.500 0.139 0.000 2.585 91 R HA -0.065 4.274 4.340 -0.000 0.000 0.275 91 R C -1.765 174.580 176.300 0.075 0.000 1.018 91 R CA -1.173 54.981 56.100 0.090 0.000 1.072 91 R CB 0.260 30.599 30.300 0.065 0.000 0.953 91 R HN 0.156 nan 8.270 nan 0.000 0.419 92 P HA -0.264 nan 4.420 nan 0.000 0.216 92 P C 0.828 178.152 177.300 0.039 0.000 1.157 92 P CA 1.383 64.510 63.100 0.045 0.000 0.880 92 P CB 0.113 31.834 31.700 0.035 0.000 0.791 93 E N -0.144 120.077 120.200 0.036 0.000 2.516 93 E HA -0.094 4.256 4.350 -0.000 0.000 0.199 93 E C 1.394 178.014 176.600 0.034 0.000 1.069 93 E CA 0.841 57.259 56.400 0.030 0.000 0.876 93 E CB -0.829 28.886 29.700 0.025 0.000 0.843 93 E HN 0.333 nan 8.360 nan 0.000 0.530 94 L N 0.217 121.468 121.223 0.046 0.000 2.638 94 L HA 0.113 4.453 4.340 -0.000 0.000 0.232 94 L C 2.135 179.044 176.870 0.065 0.000 1.099 94 L CA -0.123 54.747 54.840 0.050 0.000 0.883 94 L CB 0.372 42.463 42.059 0.053 0.000 1.136 94 L HN -0.082 nan 8.230 nan 0.000 0.492 95 V N 0.380 120.340 119.914 0.076 0.000 2.283 95 V HA -0.235 3.885 4.120 -0.000 0.000 0.243 95 V C 2.636 178.792 176.094 0.104 0.000 1.039 95 V CA 1.913 64.282 62.300 0.116 0.000 1.016 95 V CB -0.479 31.407 31.823 0.105 0.000 0.650 95 V HN 0.453 nan 8.190 nan 0.000 0.449 96 R N 0.542 121.069 120.500 0.045 0.000 2.081 96 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 96 R C -0.127 176.168 176.300 -0.008 0.000 1.131 96 R CA 1.764 57.864 56.100 0.002 0.000 0.960 96 R CB -1.276 29.018 30.300 -0.011 0.000 0.856 96 R HN 0.404 nan 8.270 nan 0.000 0.436 97 P HA -0.102 nan 4.420 nan 0.000 0.218 97 P C 0.649 177.947 177.300 -0.004 0.000 1.148 97 P CA 1.957 65.057 63.100 0.001 0.000 0.822 97 P CB -0.020 31.686 31.700 0.010 0.000 0.784 98 A N -0.851 121.981 122.820 0.020 0.000 1.929 98 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 98 A C 2.067 179.665 177.584 0.022 0.000 1.176 98 A CA 1.215 53.262 52.037 0.017 0.000 0.628 98 A CB -1.546 17.509 19.000 0.092 0.000 0.816 98 A HN 0.147 nan 8.150 nan 0.000 0.444 99 L N 0.343 121.549 121.223 -0.029 0.000 2.027 99 L HA -0.105 4.235 4.340 -0.000 0.000 0.206 99 L C 2.065 178.838 176.870 -0.161 0.000 1.074 99 L CA 2.414 57.083 54.840 -0.287 0.000 0.745 99 L CB -0.900 40.814 42.059 -0.576 0.000 0.898 99 L HN 0.515 nan 8.230 nan 0.000 0.433 100 E N -0.630 119.511 120.200 -0.099 0.000 2.160 100 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 100 E C 2.279 178.859 176.600 -0.033 0.000 0.991 100 E CA 1.185 57.548 56.400 -0.062 0.000 0.810 100 E CB -0.209 29.466 29.700 -0.040 0.000 0.742 100 E HN 0.457 nan 8.360 nan 0.000 0.466 101 R N 0.571 121.059 120.500 -0.020 0.000 2.073 101 R HA -0.081 4.259 4.340 -0.000 0.000 0.229 101 R C 2.310 178.632 176.300 0.038 0.000 1.120 101 R CA 1.372 57.476 56.100 0.007 0.000 0.967 101 R CB -0.005 30.292 30.300 -0.006 0.000 0.862 101 R HN -0.010 nan 8.270 nan 0.000 0.436 102 S N 1.130 116.858 115.700 0.047 0.000 2.359 102 S HA -0.119 4.351 4.470 -0.000 0.000 0.224 102 S C 1.873 176.497 174.600 0.039 0.000 1.035 102 S CA 1.312 59.572 58.200 0.100 0.000 1.018 102 S CB -0.201 63.090 63.200 0.151 0.000 0.876 102 S HN 0.291 nan 8.310 nan 0.000 0.448 103 L N 1.007 122.220 121.223 -0.015 0.000 2.083 103 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 103 L C 2.529 179.374 176.870 -0.042 0.000 1.083 103 L CA 1.177 55.990 54.840 -0.046 0.000 0.752 103 L CB -0.381 41.639 42.059 -0.065 0.000 0.899 103 L HN 0.258 nan 8.230 nan 0.000 0.433 104 K N 0.523 120.910 120.400 -0.022 0.000 2.057 104 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 104 K C 1.809 178.401 176.600 -0.013 0.000 1.050 104 K CA 1.605 57.883 56.287 -0.016 0.000 0.935 104 K CB -0.016 32.481 32.500 -0.004 0.000 0.715 104 K HN 0.362 nan 8.250 nan 0.000 0.439 105 N N 0.217 118.921 118.700 0.007 0.000 2.120 105 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 105 N C 1.648 177.143 175.510 -0.025 0.000 1.024 105 N CA 1.066 54.123 53.050 0.012 0.000 0.852 105 N CB -0.023 38.495 38.487 0.052 0.000 1.003 105 N HN 0.099 nan 8.380 nan 0.000 0.424 106 L N 0.738 121.930 121.223 -0.053 0.000 2.376 106 L HA -0.021 4.319 4.340 -0.000 0.000 0.219 106 L C 0.204 176.999 176.870 -0.124 0.000 1.133 106 L CA 0.454 55.217 54.840 -0.128 0.000 0.816 106 L CB -0.277 41.654 42.059 -0.212 0.000 0.933 106 L HN 0.191 nan 8.230 nan 0.000 0.449 107 Q N 0.402 120.150 119.800 -0.088 0.000 2.451 107 Q HA -0.191 4.149 4.340 -0.000 0.000 0.305 107 Q C -0.699 175.232 176.000 -0.115 0.000 1.345 107 Q CA 0.456 56.210 55.803 -0.083 0.000 0.854 107 Q CB -1.702 26.995 28.738 -0.068 0.000 1.162 107 Q HN 0.464 nan 8.270 nan 0.000 0.440 108 L N -0.930 120.208 121.223 -0.141 0.000 2.323 108 L HA 0.344 4.684 4.340 -0.000 0.000 0.265 108 L C 0.789 177.563 176.870 -0.161 0.000 1.012 108 L CA -0.938 53.785 54.840 -0.195 0.000 0.820 108 L CB 1.424 43.309 42.059 -0.289 0.000 1.334 108 L HN -0.069 nan 8.230 nan 0.000 0.427 109 D N -0.168 120.127 120.400 -0.174 0.000 2.249 109 D HA 0.019 4.659 4.640 -0.000 0.000 0.205 109 D C -0.682 175.634 176.300 0.026 0.000 0.962 109 D CA 1.409 55.381 54.000 -0.047 0.000 0.860 109 D CB 0.257 41.090 40.800 0.054 0.000 0.955 109 D HN 0.396 nan 8.370 nan 0.000 0.505 110 Y N -2.206 118.057 120.300 -0.062 0.000 2.656 110 Y HA 0.483 5.032 4.550 -0.000 0.000 0.334 110 Y C -0.946 174.922 175.900 -0.053 0.000 1.179 110 Y CA -1.886 56.167 58.100 -0.079 0.000 1.050 110 Y CB 0.700 39.105 38.460 -0.091 0.000 1.308 110 Y HN -0.235 nan 8.280 nan 0.000 0.456 111 V N -1.279 118.712 119.914 0.127 0.000 2.732 111 V HA 0.508 4.628 4.120 -0.000 0.000 0.310 111 V C -0.313 175.846 176.094 0.109 0.000 1.053 111 V CA -0.407 61.964 62.300 0.118 0.000 0.957 111 V CB 1.813 33.682 31.823 0.076 0.000 1.018 111 V HN 0.922 nan 8.190 nan 0.000 0.452 112 D N 1.533 121.870 120.400 -0.106 0.000 2.234 112 D HA 0.191 4.831 4.640 -0.000 0.000 0.205 112 D C 0.067 176.050 176.300 -0.528 0.000 0.962 112 D CA 1.228 54.959 54.000 -0.448 0.000 0.855 112 D CB 0.204 40.409 40.800 -0.992 0.000 0.951 112 D HN 0.478 nan 8.370 nan 0.000 0.500 113 L N -0.538 120.463 121.223 -0.370 0.000 2.482 113 L HA 0.418 4.758 4.340 -0.000 0.000 0.263 113 L C -2.234 174.656 176.870 0.034 0.000 0.957 113 L CA -1.092 53.667 54.840 -0.135 0.000 0.836 113 L CB 1.717 43.751 42.059 -0.042 0.000 1.324 113 L HN -0.195 nan 8.230 nan 0.000 0.406 114 Y N 5.039 125.288 120.300 -0.085 0.000 2.331 114 Y HA 0.738 5.288 4.550 -0.000 0.000 0.334 114 Y C -1.348 174.545 175.900 -0.011 0.000 0.960 114 Y CA -1.084 56.981 58.100 -0.057 0.000 1.130 114 Y CB 1.421 39.845 38.460 -0.060 0.000 1.164 114 Y HN 0.574 nan 8.280 nan 0.000 0.458 115 L N 6.143 127.229 121.223 -0.229 0.000 2.330 115 L HA 0.559 4.899 4.340 -0.000 0.000 0.271 115 L C -0.426 176.280 176.870 -0.273 0.000 1.013 115 L CA -1.149 53.590 54.840 -0.168 0.000 0.816 115 L CB 2.182 44.188 42.059 -0.089 0.000 1.287 115 L HN 0.485 nan 8.230 nan 0.000 0.435 116 I N 1.250 121.756 120.570 -0.107 0.000 2.363 116 I HA 0.006 4.176 4.170 -0.000 0.000 0.292 116 I C 1.246 177.449 176.117 0.144 0.000 1.075 116 I CA 0.077 61.376 61.300 -0.001 0.000 1.333 116 I CB 0.675 38.705 38.000 0.050 0.000 1.415 116 I HN 0.706 nan 8.210 nan 0.000 0.502 117 H N 5.893 125.027 119.070 0.106 0.000 2.353 117 H HA -0.060 4.496 4.556 -0.000 0.000 0.300 117 H C -0.300 175.242 175.328 0.357 0.000 1.090 117 H CA 1.171 57.352 56.048 0.221 0.000 1.327 117 H CB 0.455 30.417 29.762 0.334 0.000 1.383 117 H HN 0.483 nan 8.280 nan 0.000 0.508 118 F N -0.544 119.531 119.950 0.208 0.000 2.604 118 F HA 0.254 4.781 4.527 -0.000 0.000 0.316 118 F C -2.215 173.604 175.800 0.032 0.000 1.136 118 F CA -2.716 55.313 58.000 0.048 0.000 0.989 118 F CB 1.824 40.663 39.000 -0.268 0.000 1.258 118 F HN -0.178 nan 8.300 nan 0.000 0.451 119 P HA -0.031 nan 4.420 nan 0.000 0.230 119 P C 0.146 177.233 177.300 -0.355 0.000 1.158 119 P CA 0.826 63.608 63.100 -0.530 0.000 0.769 119 P CB 0.405 31.485 31.700 -1.033 0.000 0.807 120 V N 0.790 120.477 119.914 -0.379 0.000 2.546 120 V HA 0.147 4.267 4.120 -0.000 0.000 0.284 120 V C 0.748 176.842 176.094 -0.000 0.000 1.050 120 V CA 0.058 62.306 62.300 -0.087 0.000 0.981 120 V CB 1.117 33.008 31.823 0.114 0.000 0.990 120 V HN 0.022 nan 8.190 nan 0.000 0.474 121 S N 3.114 118.847 115.700 0.055 0.000 2.565 121 S HA 0.744 5.214 4.470 -0.000 0.000 0.290 121 S C -0.268 174.363 174.600 0.052 0.000 1.150 121 S CA -0.611 57.558 58.200 -0.051 0.000 1.058 121 S CB 1.783 65.045 63.200 0.105 0.000 1.032 121 S HN 0.807 nan 8.310 nan 0.000 0.510 122 V N -0.020 119.853 119.914 -0.069 0.000 3.074 122 V HA 0.625 4.745 4.120 -0.000 0.000 0.314 122 V C -0.181 175.930 176.094 0.029 0.000 1.117 122 V CA -1.408 60.927 62.300 0.059 0.000 1.014 122 V CB 1.433 33.310 31.823 0.090 0.000 1.057 122 V HN 0.861 nan 8.190 nan 0.000 0.438 123 K N 2.291 122.724 120.400 0.055 0.000 2.530 123 K HA 0.132 4.452 4.320 -0.000 0.000 0.280 123 K C -2.319 174.310 176.600 0.048 0.000 1.004 123 K CA -0.610 55.707 56.287 0.050 0.000 1.071 123 K CB 0.292 32.819 32.500 0.045 0.000 0.876 123 K HN 0.605 nan 8.250 nan 0.000 0.487 124 P HA 0.174 nan 4.420 nan 0.000 0.269 124 P C -0.478 176.858 177.300 0.060 0.000 1.215 124 P CA -0.015 63.114 63.100 0.049 0.000 0.780 124 P CB 1.070 32.795 31.700 0.042 0.000 0.898 125 G N 0.993 109.837 108.800 0.074 0.000 2.368 125 G HA2 0.059 4.019 3.960 -0.000 0.000 0.302 125 G HA3 0.059 4.019 3.960 -0.000 0.000 0.302 125 G C 0.269 175.230 174.900 0.102 0.000 1.329 125 G CA -0.346 44.800 45.100 0.076 0.000 0.935 125 G HN 0.357 nan 8.290 nan 0.000 0.590 126 E N -0.076 120.180 120.200 0.093 0.000 2.106 126 E HA -0.013 4.337 4.350 -0.000 0.000 0.192 126 E C 1.089 177.768 176.600 0.132 0.000 0.984 126 E CA 1.473 57.940 56.400 0.113 0.000 0.806 126 E CB 0.017 29.768 29.700 0.085 0.000 0.750 126 E HN 0.551 nan 8.360 nan 0.000 0.458 127 E N -0.360 119.907 120.200 0.111 0.000 2.366 127 E HA 0.001 4.351 4.350 -0.000 0.000 0.266 127 E C 1.049 177.756 176.600 0.177 0.000 1.015 127 E CA 0.388 56.856 56.400 0.113 0.000 0.906 127 E CB 1.210 30.961 29.700 0.085 0.000 0.979 127 E HN 0.075 nan 8.360 nan 0.000 0.443 128 V N 2.988 123.005 119.914 0.172 0.000 2.788 128 V HA 0.163 4.283 4.120 -0.000 0.000 0.251 128 V C 1.060 177.422 176.094 0.447 0.000 1.068 128 V CA 0.883 63.353 62.300 0.284 0.000 1.090 128 V CB -0.367 31.390 31.823 -0.110 0.000 0.710 128 V HN 0.601 nan 8.190 nan 0.000 0.467 129 I N 3.602 124.331 120.570 0.264 0.000 2.750 129 I HA 0.367 4.537 4.170 -0.000 0.000 0.279 129 I C -2.630 173.559 176.117 0.120 0.000 1.206 129 I CA -1.722 59.738 61.300 0.267 0.000 1.101 129 I CB 1.637 39.771 38.000 0.223 0.000 1.431 129 I HN 0.156 nan 8.210 nan 0.000 0.551 130 P HA 0.216 nan 4.420 nan 0.000 0.276 130 P C -0.934 176.351 177.300 -0.025 0.000 1.230 130 P CA -0.132 62.992 63.100 0.041 0.000 0.776 130 P CB 1.162 32.891 31.700 0.049 0.000 0.888 131 K N 1.568 121.947 120.400 -0.035 0.000 2.385 131 K HA 0.363 4.683 4.320 -0.000 0.000 0.248 131 K C -0.096 176.477 176.600 -0.045 0.000 0.955 131 K CA -0.783 55.465 56.287 -0.066 0.000 0.816 131 K CB 1.367 33.825 32.500 -0.070 0.000 1.250 131 K HN 0.448 nan 8.250 nan 0.000 0.434 132 D N -0.113 120.257 120.400 -0.051 0.000 2.478 132 D HA -0.054 4.586 4.640 -0.000 0.000 0.274 132 D C 0.914 177.200 176.300 -0.024 0.000 1.234 132 D CA -0.405 53.578 54.000 -0.028 0.000 1.069 132 D CB 0.349 41.135 40.800 -0.023 0.000 1.113 132 D HN 0.662 nan 8.370 nan 0.000 0.571 133 E N -0.530 119.662 120.200 -0.015 0.000 2.204 133 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 133 E C 0.494 177.084 176.600 -0.017 0.000 0.990 133 E CA 0.849 57.241 56.400 -0.013 0.000 0.821 133 E CB -0.444 29.252 29.700 -0.007 0.000 0.750 133 E HN 0.310 nan 8.360 nan 0.000 0.477 134 N N 0.561 119.250 118.700 -0.018 0.000 2.383 134 N HA 0.050 4.790 4.740 -0.000 0.000 0.192 134 N C 0.930 176.422 175.510 -0.030 0.000 1.141 134 N CA 0.880 53.918 53.050 -0.020 0.000 0.851 134 N CB 0.977 39.456 38.487 -0.013 0.000 0.976 134 N HN 0.465 nan 8.380 nan 0.000 0.465 135 G N 0.644 109.421 108.800 -0.038 0.000 2.148 135 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.254 135 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.254 135 G C 0.102 174.960 174.900 -0.070 0.000 0.981 135 G CA 0.367 45.435 45.100 -0.053 0.000 0.670 135 G HN 0.221 nan 8.290 nan 0.000 0.528 136 K N 0.333 120.693 120.400 -0.066 0.000 2.098 136 K HA 0.609 4.929 4.320 -0.000 0.000 0.261 136 K C 1.197 177.698 176.600 -0.165 0.000 0.987 136 K CA -0.981 55.253 56.287 -0.087 0.000 0.916 136 K CB 0.580 33.056 32.500 -0.039 0.000 1.039 136 K HN 0.138 nan 8.250 nan 0.000 0.455 137 I N 3.083 123.474 120.570 -0.299 0.000 2.775 137 I HA -0.098 4.072 4.170 -0.000 0.000 0.290 137 I C 0.445 176.249 176.117 -0.522 0.000 1.203 137 I CA 0.211 61.196 61.300 -0.524 0.000 1.433 137 I CB -0.083 37.303 38.000 -1.023 0.000 1.354 137 I HN 0.383 nan 8.210 nan 0.000 0.579 138 L N 7.337 128.371 121.223 -0.315 0.000 2.387 138 L HA 0.207 4.547 4.340 -0.000 0.000 0.267 138 L C -0.028 176.778 176.870 -0.107 0.000 1.197 138 L CA -0.310 54.441 54.840 -0.149 0.000 1.070 138 L CB -0.546 41.484 42.059 -0.049 0.000 1.349 138 L HN 0.313 nan 8.230 nan 0.000 0.422 139 F N 0.822 120.824 119.950 0.085 0.000 2.490 139 F HA 0.176 4.703 4.527 -0.000 0.000 0.336 139 F C 0.769 176.600 175.800 0.052 0.000 1.178 139 F CA 0.038 58.089 58.000 0.085 0.000 1.301 139 F CB 0.395 39.447 39.000 0.086 0.000 1.175 139 F HN 0.326 nan 8.300 nan 0.000 0.593 140 D N -1.029 119.529 120.400 0.263 0.000 2.531 140 D HA 0.422 5.062 4.640 -0.000 0.000 0.244 140 D C -1.339 175.029 176.300 0.114 0.000 1.090 140 D CA -0.444 53.642 54.000 0.143 0.000 0.989 140 D CB 1.960 42.815 40.800 0.091 0.000 1.433 140 D HN 0.375 nan 8.370 nan 0.000 0.492 141 T N 0.789 115.389 114.554 0.076 0.000 2.791 141 T HA 0.591 4.941 4.350 -0.000 0.000 0.288 141 T C -0.919 173.810 174.700 0.047 0.000 0.999 141 T CA -0.473 61.655 62.100 0.046 0.000 0.952 141 T CB 0.896 69.782 68.868 0.030 0.000 0.938 141 T HN 0.159 nan 8.240 nan 0.000 0.444 142 V N 2.912 122.854 119.914 0.047 0.000 2.733 142 V HA 0.333 4.453 4.120 -0.000 0.000 0.306 142 V C -0.538 175.566 176.094 0.016 0.000 1.084 142 V CA -1.139 61.191 62.300 0.050 0.000 0.905 142 V CB 2.228 34.111 31.823 0.101 0.000 1.010 142 V HN 0.807 nan 8.190 nan 0.000 0.424 143 D N 3.475 123.881 120.400 0.010 0.000 2.363 143 D HA 0.146 4.786 4.640 -0.000 0.000 0.263 143 D C 1.070 177.368 176.300 -0.002 0.000 1.258 143 D CA 0.238 54.236 54.000 -0.004 0.000 0.907 143 D CB 1.028 41.833 40.800 0.007 0.000 1.107 143 D HN 0.480 nan 8.370 nan 0.000 0.495 144 L N 3.045 124.248 121.223 -0.033 0.000 2.191 144 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 144 L C 2.426 179.343 176.870 0.079 0.000 1.103 144 L CA 0.530 55.357 54.840 -0.020 0.000 0.769 144 L CB -0.253 41.770 42.059 -0.061 0.000 0.908 144 L HN 0.550 nan 8.230 nan 0.000 0.438 145 C N -0.329 119.010 119.300 0.065 0.000 2.425 145 C HA -0.160 4.300 4.460 -0.000 0.000 0.277 145 C C 3.112 178.187 174.990 0.141 0.000 1.280 145 C CA 0.831 59.919 59.018 0.117 0.000 1.744 145 C CB -1.009 26.768 27.740 0.062 0.000 1.989 145 C HN 0.633 nan 8.230 nan 0.000 0.491 146 A N -0.043 122.828 122.820 0.084 0.000 1.930 146 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 146 A C 2.187 179.815 177.584 0.074 0.000 1.175 146 A CA 2.280 54.358 52.037 0.069 0.000 0.627 146 A CB -0.981 18.045 19.000 0.044 0.000 0.815 146 A HN 0.546 nan 8.150 nan 0.000 0.443 147 T N -1.361 113.239 114.554 0.076 0.000 2.746 147 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 147 T C 1.612 176.370 174.700 0.096 0.000 1.039 147 T CA 1.144 63.282 62.100 0.064 0.000 1.142 147 T CB -0.316 68.551 68.868 -0.003 0.000 0.866 147 T HN 0.699 nan 8.240 nan 0.000 0.444 148 W N 2.040 123.334 121.300 -0.010 0.000 2.388 148 W HA -0.092 4.568 4.660 -0.000 0.000 0.294 148 W C 1.820 178.358 176.519 0.032 0.000 1.212 148 W CA 1.052 58.402 57.345 0.008 0.000 1.271 148 W CB -0.066 29.401 29.460 0.010 0.000 1.126 148 W HN 0.430 nan 8.180 nan 0.000 0.535 149 E N 0.318 120.545 120.200 0.044 0.000 2.153 149 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 149 E C 2.329 178.871 176.600 -0.098 0.000 0.988 149 E CA 1.302 57.680 56.400 -0.037 0.000 0.811 149 E CB -0.366 29.353 29.700 0.032 0.000 0.746 149 E HN 0.216 nan 8.360 nan 0.000 0.466 150 A N 1.051 123.829 122.820 -0.068 0.000 1.968 150 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 150 A C 2.131 179.651 177.584 -0.108 0.000 1.169 150 A CA 0.977 52.981 52.037 -0.055 0.000 0.638 150 A CB -0.188 18.809 19.000 -0.004 0.000 0.812 150 A HN 0.100 nan 8.150 nan 0.000 0.446 151 M N -0.351 119.112 119.600 -0.228 0.000 2.132 151 M HA -0.107 4.373 4.480 -0.000 0.000 0.263 151 M C 1.829 177.922 176.300 -0.346 0.000 1.065 151 M CA 1.322 56.439 55.300 -0.304 0.000 1.122 151 M CB -1.420 30.821 32.600 -0.599 0.000 1.365 151 M HN 0.521 nan 8.290 nan 0.000 0.411 152 E N 0.575 120.515 120.200 -0.433 0.000 2.118 152 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 152 E C 2.001 178.587 176.600 -0.024 0.000 0.992 152 E CA 1.209 57.519 56.400 -0.150 0.000 0.804 152 E CB -0.150 29.497 29.700 -0.090 0.000 0.741 152 E HN 0.509 nan 8.360 nan 0.000 0.458 153 K N 0.003 120.368 120.400 -0.057 0.000 2.211 153 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 153 K C 2.124 178.702 176.600 -0.036 0.000 1.050 153 K CA 0.928 57.202 56.287 -0.023 0.000 0.945 153 K CB -0.032 32.453 32.500 -0.025 0.000 0.732 153 K HN 0.169 nan 8.250 nan 0.000 0.451 154 C N 0.836 120.097 119.300 -0.065 0.000 2.450 154 C HA -0.027 4.433 4.460 -0.000 0.000 0.279 154 C C 2.516 177.453 174.990 -0.089 0.000 1.335 154 C CA 0.416 59.390 59.018 -0.073 0.000 1.749 154 C CB -0.361 27.331 27.740 -0.080 0.000 1.963 154 C HN 0.478 nan 8.230 nan 0.000 0.501 155 K N 0.934 121.266 120.400 -0.112 0.000 2.057 155 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 155 K C 1.408 177.943 176.600 -0.108 0.000 1.050 155 K CA 1.608 57.797 56.287 -0.163 0.000 0.935 155 K CB -0.209 32.104 32.500 -0.311 0.000 0.715 155 K HN 0.334 nan 8.250 nan 0.000 0.439 156 D N 0.389 120.779 120.400 -0.017 0.000 2.219 156 D HA -0.095 4.545 4.640 -0.000 0.000 0.205 156 D C 1.487 177.784 176.300 -0.005 0.000 0.970 156 D CA 1.090 55.109 54.000 0.032 0.000 0.851 156 D CB 0.080 40.934 40.800 0.090 0.000 0.943 156 D HN 0.379 nan 8.370 nan 0.000 0.488 157 A N -0.329 122.476 122.820 -0.024 0.000 2.208 157 A HA 0.347 4.667 4.320 -0.000 0.000 0.209 157 A C 1.845 179.405 177.584 -0.040 0.000 1.161 157 A CA 1.242 53.262 52.037 -0.028 0.000 0.782 157 A CB -0.100 18.882 19.000 -0.030 0.000 0.816 157 A HN 0.253 nan 8.150 nan 0.000 0.477 158 G N -1.162 107.601 108.800 -0.061 0.000 2.176 158 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.253 158 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.253 158 G C 0.807 175.666 174.900 -0.067 0.000 0.979 158 G CA 0.459 45.509 45.100 -0.083 0.000 0.641 158 G HN 0.448 nan 8.290 nan 0.000 0.530 159 L N -0.104 121.085 121.223 -0.057 0.000 2.313 159 L HA 0.458 4.798 4.340 -0.000 0.000 0.214 159 L C 1.533 178.374 176.870 -0.049 0.000 1.119 159 L CA 1.182 55.998 54.840 -0.041 0.000 0.809 159 L CB -0.145 41.859 42.059 -0.091 0.000 0.933 159 L HN 0.586 nan 8.230 nan 0.000 0.449 160 A N -0.914 121.850 122.820 -0.094 0.000 2.374 160 A HA 0.452 4.772 4.320 -0.000 0.000 0.305 160 A C 0.394 177.881 177.584 -0.161 0.000 1.053 160 A CA -0.674 51.304 52.037 -0.099 0.000 0.726 160 A CB 1.358 20.306 19.000 -0.088 0.000 1.229 160 A HN -0.174 nan 8.150 nan 0.000 0.431 161 K N 0.693 120.957 120.400 -0.226 0.000 2.062 161 K HA 0.094 4.414 4.320 -0.000 0.000 0.205 161 K C 0.363 176.809 176.600 -0.257 0.000 1.051 161 K CA 1.245 57.300 56.287 -0.386 0.000 0.941 161 K CB -0.070 32.011 32.500 -0.698 0.000 0.719 161 K HN 0.603 nan 8.250 nan 0.000 0.440 162 S N 0.030 115.623 115.700 -0.178 0.000 2.599 162 S HA 0.617 5.087 4.470 -0.000 0.000 0.287 162 S C -0.214 174.375 174.600 -0.018 0.000 1.105 162 S CA -0.943 57.232 58.200 -0.042 0.000 0.899 162 S CB 2.103 65.346 63.200 0.072 0.000 1.100 162 S HN 0.237 nan 8.310 nan 0.000 0.482 163 I N -1.160 119.422 120.570 0.021 0.000 2.785 163 I HA 1.040 5.210 4.170 -0.000 0.000 0.302 163 I C 0.098 176.373 176.117 0.263 0.000 1.069 163 I CA -0.820 60.521 61.300 0.067 0.000 1.045 163 I CB 1.924 39.820 38.000 -0.173 0.000 1.236 163 I HN 0.756 nan 8.210 nan 0.000 0.429 164 G N 2.715 111.680 108.800 0.274 0.000 2.706 164 G HA2 0.704 4.664 3.960 -0.000 0.000 0.307 164 G HA3 0.704 4.664 3.960 -0.000 0.000 0.307 164 G C -1.111 173.842 174.900 0.088 0.000 1.307 164 G CA -0.196 45.040 45.100 0.227 0.000 0.790 164 G HN 1.070 nan 8.290 nan 0.000 0.503 165 V N -3.186 116.632 119.914 -0.159 0.000 3.158 165 V HA 0.961 5.081 4.120 -0.000 0.000 0.311 165 V C -0.385 175.588 176.094 -0.202 0.000 1.181 165 V CA -0.663 61.376 62.300 -0.435 0.000 1.054 165 V CB 1.391 32.403 31.823 -1.351 0.000 1.085 165 V HN 1.388 nan 8.190 nan 0.000 0.446 166 S N 0.110 115.758 115.700 -0.087 0.000 2.546 166 S HA 0.573 5.043 4.470 -0.000 0.000 0.272 166 S C -0.272 174.608 174.600 0.466 0.000 1.140 166 S CA 0.105 58.451 58.200 0.243 0.000 0.920 166 S CB 0.756 64.131 63.200 0.291 0.000 1.083 166 S HN 1.336 nan 8.310 nan 0.000 0.476 167 N N 0.854 119.865 118.700 0.518 0.000 2.776 167 N HA -0.151 4.589 4.740 -0.000 0.000 0.249 167 N C -1.333 174.396 175.510 0.365 0.000 1.111 167 N CA 0.687 54.066 53.050 0.548 0.000 0.711 167 N CB -1.319 37.558 38.487 0.650 0.000 1.065 167 N HN 0.360 nan 8.380 nan 0.000 0.556 168 F N 1.397 121.376 119.950 0.048 0.000 2.399 168 F HA 0.406 4.933 4.527 -0.000 0.000 0.334 168 F C 1.178 176.979 175.800 0.001 0.000 1.097 168 F CA -1.270 56.692 58.000 -0.062 0.000 1.076 168 F CB 0.758 39.712 39.000 -0.077 0.000 1.162 168 F HN 0.088 nan 8.300 nan 0.000 0.495 169 N N 0.916 119.619 118.700 0.005 0.000 2.538 169 N HA 0.090 4.830 4.740 -0.000 0.000 0.292 169 N C 1.186 176.651 175.510 -0.075 0.000 1.262 169 N CA -0.271 52.781 53.050 0.002 0.000 0.976 169 N CB -0.221 38.221 38.487 -0.075 0.000 1.161 169 N HN 0.635 nan 8.380 nan 0.000 0.598 170 H N -0.219 118.653 119.070 -0.330 0.000 2.319 170 H HA -0.126 4.430 4.556 -0.000 0.000 0.297 170 H C 1.770 176.822 175.328 -0.461 0.000 1.097 170 H CA 2.043 57.728 56.048 -0.605 0.000 1.285 170 H CB 0.147 29.245 29.762 -1.108 0.000 1.368 170 H HN 0.658 nan 8.280 nan 0.000 0.495 171 R N 0.302 120.602 120.500 -0.334 0.000 2.083 171 R HA -0.105 4.235 4.340 -0.000 0.000 0.237 171 R C 2.812 178.942 176.300 -0.283 0.000 1.137 171 R CA 1.492 57.418 56.100 -0.290 0.000 0.951 171 R CB -0.181 29.998 30.300 -0.202 0.000 0.851 171 R HN 0.342 nan 8.270 nan 0.000 0.434 172 L N 0.554 121.609 121.223 -0.281 0.000 2.093 172 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 172 L C 2.401 179.229 176.870 -0.071 0.000 1.085 172 L CA 0.872 55.535 54.840 -0.295 0.000 0.755 172 L CB -0.263 41.408 42.059 -0.646 0.000 0.904 172 L HN 0.286 nan 8.230 nan 0.000 0.435 173 L N -0.757 120.461 121.223 -0.008 0.000 2.056 173 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 173 L C 2.681 179.522 176.870 -0.048 0.000 1.078 173 L CA 1.015 55.887 54.840 0.054 0.000 0.749 173 L CB -0.513 41.657 42.059 0.185 0.000 0.901 173 L HN 0.268 nan 8.230 nan 0.000 0.433 174 E N -0.167 119.930 120.200 -0.173 0.000 2.110 174 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 174 E C 2.092 178.621 176.600 -0.119 0.000 0.988 174 E CA 1.221 57.529 56.400 -0.153 0.000 0.804 174 E CB -0.234 29.292 29.700 -0.290 0.000 0.745 174 E HN 0.497 nan 8.360 nan 0.000 0.458 175 M N 0.499 120.018 119.600 -0.135 0.000 2.082 175 M HA -0.203 4.277 4.480 -0.000 0.000 0.258 175 M C 1.921 178.157 176.300 -0.107 0.000 1.069 175 M CA 1.521 56.754 55.300 -0.112 0.000 1.102 175 M CB 0.025 32.551 32.600 -0.124 0.000 1.336 175 M HN 0.011 nan 8.290 nan 0.000 0.404 176 I N 0.696 121.177 120.570 -0.148 0.000 2.193 176 I HA -0.250 3.920 4.170 -0.000 0.000 0.240 176 I C 2.403 178.391 176.117 -0.216 0.000 1.084 176 I CA 1.358 62.496 61.300 -0.270 0.000 1.365 176 I CB -1.529 36.146 38.000 -0.541 0.000 1.064 176 I HN 0.417 nan 8.210 nan 0.000 0.410 177 L N 0.437 121.561 121.223 -0.165 0.000 2.127 177 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 177 L C 1.510 178.345 176.870 -0.058 0.000 1.089 177 L CA 1.559 56.339 54.840 -0.100 0.000 0.757 177 L CB -0.709 41.319 42.059 -0.052 0.000 0.899 177 L HN 0.367 nan 8.230 nan 0.000 0.434 178 N N -0.680 117.987 118.700 -0.055 0.000 2.280 178 N HA 0.003 4.743 4.740 -0.000 0.000 0.192 178 N C 0.342 175.835 175.510 -0.028 0.000 1.109 178 N CA -0.190 52.839 53.050 -0.035 0.000 0.855 178 N CB 0.333 38.799 38.487 -0.035 0.000 0.974 178 N HN 0.165 nan 8.380 nan 0.000 0.482 179 K N 2.980 123.363 120.400 -0.029 0.000 2.447 179 K HA 0.071 4.391 4.320 -0.000 0.000 0.281 179 K C -2.287 174.318 176.600 0.008 0.000 1.031 179 K CA -1.442 54.843 56.287 -0.004 0.000 1.019 179 K CB 0.526 33.040 32.500 0.023 0.000 0.918 179 K HN -0.063 nan 8.250 nan 0.000 0.476 180 P HA -0.007 nan 4.420 nan 0.000 0.264 180 P C 0.293 177.601 177.300 0.012 0.000 1.193 180 P CA 0.584 63.688 63.100 0.005 0.000 0.763 180 P CB 0.591 32.292 31.700 0.003 0.000 0.810 181 G N 1.834 110.636 108.800 0.003 0.000 2.148 181 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.254 181 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.254 181 G C -0.014 174.887 174.900 0.001 0.000 0.981 181 G CA -0.041 45.057 45.100 -0.003 0.000 0.670 181 G HN 0.634 nan 8.290 nan 0.000 0.528 182 L N 0.188 121.424 121.223 0.022 0.000 2.615 182 L HA 0.366 4.706 4.340 -0.000 0.000 0.284 182 L C 1.471 178.329 176.870 -0.019 0.000 1.237 182 L CA 1.869 56.743 54.840 0.056 0.000 0.905 182 L CB 0.533 42.627 42.059 0.057 0.000 1.149 182 L HN 0.276 nan 8.230 nan 0.000 0.499 183 K N 3.226 123.585 120.400 -0.068 0.000 2.262 183 K HA 0.123 4.443 4.320 -0.000 0.000 0.200 183 K C -0.714 175.594 176.600 -0.486 0.000 1.058 183 K CA 0.268 56.326 56.287 -0.382 0.000 0.974 183 K CB 0.331 32.478 32.500 -0.589 0.000 0.910 183 K HN 0.598 nan 8.250 nan 0.000 0.484 184 Y N 1.173 121.594 120.300 0.200 0.000 2.386 184 Y HA 0.335 4.885 4.550 -0.000 0.000 0.334 184 Y C -0.668 175.466 175.900 0.390 0.000 1.002 184 Y CA -1.198 57.035 58.100 0.222 0.000 1.068 184 Y CB 1.600 40.160 38.460 0.167 0.000 1.203 184 Y HN -0.237 nan 8.280 nan 0.000 0.443 185 K N 3.802 124.411 120.400 0.349 0.000 2.180 185 K HA 0.291 4.611 4.320 -0.000 0.000 0.251 185 K C -2.535 174.221 176.600 0.259 0.000 1.014 185 K CA -1.536 54.858 56.287 0.177 0.000 0.913 185 K CB 0.145 32.682 32.500 0.061 0.000 1.008 185 K HN 0.279 nan 8.250 nan 0.000 0.490 186 P HA -0.065 nan 4.420 nan 0.000 0.271 186 P C 0.534 177.879 177.300 0.075 0.000 1.216 186 P CA -0.211 62.919 63.100 0.050 0.000 0.776 186 P CB 0.716 32.230 31.700 -0.310 0.000 0.881 187 V N 0.426 120.416 119.914 0.127 0.000 2.951 187 V HA 0.037 4.157 4.120 -0.000 0.000 0.255 187 V C 0.746 176.869 176.094 0.048 0.000 1.088 187 V CA 0.868 63.217 62.300 0.082 0.000 1.109 187 V CB -1.136 30.754 31.823 0.112 0.000 0.724 187 V HN 0.707 nan 8.190 nan 0.000 0.471 188 C N -0.845 118.483 119.300 0.048 0.000 3.318 188 C HA 0.800 5.260 4.460 -0.000 0.000 0.322 188 C C -0.979 174.016 174.990 0.009 0.000 1.398 188 C CA -0.699 58.342 59.018 0.039 0.000 1.339 188 C CB 1.135 28.924 27.740 0.082 0.000 1.668 188 C HN 0.394 nan 8.230 nan 0.000 0.462 189 N N 1.185 119.907 118.700 0.036 0.000 2.540 189 N HA 0.305 5.045 4.740 -0.000 0.000 0.275 189 N C -1.216 174.361 175.510 0.113 0.000 1.053 189 N CA 0.071 53.148 53.050 0.045 0.000 0.876 189 N CB 1.589 40.122 38.487 0.077 0.000 1.284 189 N HN 0.948 nan 8.380 nan 0.000 0.518 190 Q N 3.336 123.230 119.800 0.157 0.000 2.314 190 Q HA 0.543 4.883 4.340 -0.000 0.000 0.257 190 Q C -0.733 175.456 176.000 0.315 0.000 0.975 190 Q CA -0.508 55.433 55.803 0.231 0.000 0.933 190 Q CB 0.636 29.537 28.738 0.273 0.000 1.195 190 Q HN 0.460 nan 8.270 nan 0.000 0.426 191 V N 0.228 120.217 119.914 0.125 0.000 3.181 191 V HA 0.515 4.635 4.120 -0.000 0.000 0.308 191 V C -0.700 174.925 176.094 -0.781 0.000 1.214 191 V CA -1.258 60.977 62.300 -0.110 0.000 1.053 191 V CB 1.703 33.559 31.823 0.056 0.000 1.069 191 V HN 0.866 nan 8.190 nan 0.000 0.441 192 E N -0.023 119.538 120.200 -1.066 0.000 2.376 192 E HA 0.431 4.781 4.350 -0.000 0.000 0.266 192 E C -1.070 175.366 176.600 -0.273 0.000 1.009 192 E CA -0.016 55.869 56.400 -0.858 0.000 0.902 192 E CB 0.842 30.295 29.700 -0.411 0.000 0.972 192 E HN 0.943 nan 8.360 nan 0.000 0.439 193 C N 6.633 125.834 119.300 -0.164 0.000 2.931 193 C HA 0.526 4.986 4.460 -0.000 0.000 0.370 193 C C -1.605 173.369 174.990 -0.027 0.000 1.071 193 C CA -0.309 58.624 59.018 -0.141 0.000 1.266 193 C CB 0.711 28.406 27.740 -0.075 0.000 1.691 193 C HN 1.008 nan 8.230 nan 0.000 0.511 194 H N 2.114 121.284 119.070 0.168 0.000 2.935 194 H HA 0.275 4.831 4.556 -0.000 0.000 0.297 194 H C -2.901 172.513 175.328 0.143 0.000 1.423 194 H CA -1.010 55.136 56.048 0.164 0.000 1.161 194 H CB 0.443 30.296 29.762 0.152 0.000 1.841 194 H HN 0.129 nan 8.280 nan 0.000 0.506 195 P HA -0.145 nan 4.420 nan 0.000 0.220 195 P C 0.713 178.144 177.300 0.217 0.000 1.144 195 P CA 1.495 64.585 63.100 -0.016 0.000 0.800 195 P CB -0.087 31.428 31.700 -0.308 0.000 0.772 196 Y N -3.089 117.458 120.300 0.413 0.000 2.511 196 Y HA 0.292 4.842 4.550 -0.000 0.000 0.279 196 Y C 0.729 176.788 175.900 0.266 0.000 1.157 196 Y CA -0.332 57.945 58.100 0.296 0.000 1.300 196 Y CB -0.344 38.243 38.460 0.212 0.000 1.052 196 Y HN -0.101 nan 8.280 nan 0.000 0.529 197 F N 1.309 121.260 119.950 0.001 0.000 3.159 197 F HA 0.190 4.717 4.527 -0.000 0.000 0.394 197 F C 0.173 175.809 175.800 -0.273 0.000 1.214 197 F CA -0.987 56.874 58.000 -0.231 0.000 1.241 197 F CB 0.097 38.880 39.000 -0.363 0.000 2.238 197 F HN -0.066 nan 8.300 nan 0.000 0.658 198 N N 1.043 119.585 118.700 -0.262 0.000 2.383 198 N HA -0.007 4.733 4.740 -0.000 0.000 0.192 198 N C 0.315 175.690 175.510 -0.224 0.000 1.141 198 N CA 0.238 53.212 53.050 -0.126 0.000 0.851 198 N CB -0.032 38.498 38.487 0.072 0.000 0.976 198 N HN 0.485 nan 8.380 nan 0.000 0.465 199 Q N -0.926 118.613 119.800 -0.434 0.000 2.461 199 Q HA -0.294 4.046 4.340 -0.000 0.000 0.264 199 Q C 0.824 176.705 176.000 -0.198 0.000 1.085 199 Q CA 0.541 56.149 55.803 -0.325 0.000 1.006 199 Q CB -1.067 27.564 28.738 -0.179 0.000 1.437 199 Q HN 0.538 nan 8.270 nan 0.000 0.514 200 R N 1.619 121.999 120.500 -0.200 0.000 2.112 200 R HA -0.144 4.196 4.340 -0.000 0.000 0.242 200 R C 1.727 177.933 176.300 -0.157 0.000 1.137 200 R CA 2.130 58.143 56.100 -0.145 0.000 0.944 200 R CB -0.067 30.157 30.300 -0.126 0.000 0.857 200 R HN 0.459 nan 8.270 nan 0.000 0.435 201 K N 0.087 120.338 120.400 -0.249 0.000 2.009 201 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 201 K C 2.137 178.615 176.600 -0.204 0.000 1.049 201 K CA 1.482 57.529 56.287 -0.401 0.000 0.929 201 K CB -0.405 31.604 32.500 -0.818 0.000 0.714 201 K HN 0.077 nan 8.250 nan 0.000 0.440 202 L N 1.524 122.738 121.223 -0.015 0.000 2.083 202 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 202 L C 2.139 179.140 176.870 0.217 0.000 1.083 202 L CA 1.211 56.222 54.840 0.285 0.000 0.752 202 L CB -0.594 41.619 42.059 0.256 0.000 0.899 202 L HN 0.115 nan 8.230 nan 0.000 0.433 203 L N -0.418 120.846 121.223 0.068 0.000 1.989 203 L HA -0.245 4.094 4.340 -0.000 0.000 0.211 203 L C 2.131 179.020 176.870 0.032 0.000 1.071 203 L CA 2.094 56.950 54.840 0.026 0.000 0.749 203 L CB -1.155 40.881 42.059 -0.039 0.000 0.890 203 L HN 0.308 nan 8.230 nan 0.000 0.431 204 D N -0.990 119.423 120.400 0.021 0.000 2.123 204 D HA -0.249 4.391 4.640 -0.000 0.000 0.196 204 D C 2.051 178.401 176.300 0.083 0.000 0.992 204 D CA 1.630 55.645 54.000 0.024 0.000 0.833 204 D CB -0.317 40.483 40.800 -0.000 0.000 0.954 204 D HN 0.439 nan 8.370 nan 0.000 0.455 205 F N 1.373 121.357 119.950 0.058 0.000 2.102 205 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 205 F C 2.333 178.182 175.800 0.082 0.000 1.105 205 F CA 1.012 59.090 58.000 0.131 0.000 1.239 205 F CB -0.491 38.694 39.000 0.308 0.000 0.991 205 F HN -0.014 nan 8.300 nan 0.000 0.474 206 C N 1.170 120.429 119.300 -0.068 0.000 2.413 206 C HA -0.190 4.270 4.460 -0.000 0.000 0.276 206 C C 2.731 177.605 174.990 -0.193 0.000 1.236 206 C CA 1.426 60.349 59.018 -0.159 0.000 1.735 206 C CB -1.151 26.594 27.740 0.008 0.000 2.031 206 C HN 0.456 nan 8.230 nan 0.000 0.474 207 K N 1.438 121.769 120.400 -0.114 0.000 2.063 207 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 207 K C 2.135 178.652 176.600 -0.139 0.000 1.048 207 K CA 1.960 58.186 56.287 -0.103 0.000 0.928 207 K CB -0.407 32.054 32.500 -0.065 0.000 0.713 207 K HN 0.667 nan 8.250 nan 0.000 0.442 208 S N 0.693 116.286 115.700 -0.180 0.000 2.469 208 S HA -0.064 4.406 4.470 -0.000 0.000 0.238 208 S C 1.317 175.778 174.600 -0.231 0.000 0.998 208 S CA 0.962 59.055 58.200 -0.178 0.000 0.957 208 S CB 0.074 63.186 63.200 -0.146 0.000 0.764 208 S HN 0.094 nan 8.310 nan 0.000 0.514 209 K N 0.769 120.977 120.400 -0.320 0.000 2.438 209 K HA 0.209 4.529 4.320 -0.000 0.000 0.205 209 K C -0.125 176.369 176.600 -0.177 0.000 1.033 209 K CA 0.407 56.529 56.287 -0.274 0.000 1.089 209 K CB -0.125 32.116 32.500 -0.432 0.000 0.857 209 K HN 0.340 nan 8.250 nan 0.000 0.522 210 D N 1.233 121.545 120.400 -0.147 0.000 2.723 210 D HA -0.192 4.448 4.640 -0.000 0.000 0.236 210 D C -0.928 175.318 176.300 -0.090 0.000 1.138 210 D CA 0.463 54.403 54.000 -0.101 0.000 0.676 210 D CB -1.351 39.401 40.800 -0.081 0.000 1.069 210 D HN 0.303 nan 8.370 nan 0.000 0.430 211 I N 0.247 120.755 120.570 -0.104 0.000 2.354 211 I HA 0.273 4.443 4.170 -0.000 0.000 0.292 211 I C 0.651 176.743 176.117 -0.042 0.000 0.989 211 I CA -1.242 60.017 61.300 -0.069 0.000 1.188 211 I CB 1.791 39.741 38.000 -0.083 0.000 1.342 211 I HN -0.216 nan 8.210 nan 0.000 0.457 212 V N 7.120 127.024 119.914 -0.018 0.000 2.555 212 V HA 0.135 4.255 4.120 -0.000 0.000 0.286 212 V C 0.136 176.244 176.094 0.023 0.000 1.044 212 V CA -0.362 61.937 62.300 -0.001 0.000 1.026 212 V CB 1.415 33.241 31.823 0.005 0.000 0.981 212 V HN 0.485 nan 8.190 nan 0.000 0.480 213 L N 6.534 127.771 121.223 0.023 0.000 2.265 213 L HA 0.522 4.862 4.340 -0.000 0.000 0.288 213 L C -0.495 176.407 176.870 0.054 0.000 1.058 213 L CA -0.179 54.686 54.840 0.042 0.000 0.809 213 L CB 1.257 43.333 42.059 0.028 0.000 1.179 213 L HN 0.448 nan 8.230 nan 0.000 0.429 214 V N 5.333 125.299 119.914 0.086 0.000 2.370 214 V HA 0.532 4.652 4.120 -0.000 0.000 0.279 214 V C 0.454 176.614 176.094 0.109 0.000 1.029 214 V CA -0.521 61.849 62.300 0.117 0.000 0.870 214 V CB 1.273 33.201 31.823 0.176 0.000 0.984 214 V HN 0.883 nan 8.190 nan 0.000 0.451 215 A N 5.815 128.689 122.820 0.091 0.000 2.276 215 A HA 0.734 5.054 4.320 -0.000 0.000 0.300 215 A C -0.588 177.090 177.584 0.157 0.000 1.235 215 A CA -0.385 51.689 52.037 0.063 0.000 0.867 215 A CB 0.102 19.134 19.000 0.054 0.000 1.137 215 A HN 0.911 nan 8.150 nan 0.000 0.527 216 Y N 0.320 120.706 120.300 0.142 0.000 2.568 216 Y HA 0.617 5.167 4.550 -0.000 0.000 0.327 216 Y C 0.713 176.708 175.900 0.159 0.000 1.163 216 Y CA -1.353 56.827 58.100 0.134 0.000 1.219 216 Y CB 0.415 38.961 38.460 0.143 0.000 1.308 216 Y HN 0.706 nan 8.280 nan 0.000 0.503 217 S N -0.922 115.064 115.700 0.477 0.000 3.521 217 S HA -0.266 4.204 4.470 -0.000 0.000 0.362 217 S C 1.049 175.825 174.600 0.293 0.000 1.044 217 S CA 0.675 59.064 58.200 0.316 0.000 1.091 217 S CB -1.627 61.815 63.200 0.402 0.000 0.908 217 S HN 1.120 nan 8.310 nan 0.000 0.473 218 A N -0.166 122.794 122.820 0.233 0.000 2.119 218 A HA 0.189 4.509 4.320 -0.000 0.000 0.217 218 A C 1.533 179.211 177.584 0.157 0.000 1.153 218 A CA 0.994 53.165 52.037 0.224 0.000 0.692 218 A CB -0.143 18.957 19.000 0.168 0.000 0.799 218 A HN 0.639 nan 8.150 nan 0.000 0.458 219 L N -1.508 119.763 121.223 0.079 0.000 2.700 219 L HA 0.303 4.643 4.340 -0.000 0.000 0.234 219 L C 1.414 178.227 176.870 -0.095 0.000 1.156 219 L CA 0.492 55.334 54.840 0.004 0.000 0.946 219 L CB 0.109 42.178 42.059 0.017 0.000 1.216 219 L HN 0.520 nan 8.230 nan 0.000 0.493 220 G N 0.155 108.863 108.800 -0.152 0.000 2.163 220 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.213 220 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.213 220 G C 0.228 174.694 174.900 -0.724 0.000 0.991 220 G CA 0.352 45.188 45.100 -0.441 0.000 0.653 220 G HN 0.701 nan 8.290 nan 0.000 0.518 221 S N -1.775 113.722 115.700 -0.337 0.000 3.860 221 S HA -0.178 4.292 4.470 -0.000 0.000 0.712 221 S C 0.912 175.326 174.600 -0.309 0.000 1.287 221 S CA 1.191 59.181 58.200 -0.349 0.000 1.330 221 S CB -1.474 61.430 63.200 -0.493 0.000 0.442 221 S HN 2.122 nan 8.310 nan 0.000 0.798 222 H N 2.005 121.031 119.070 -0.073 0.000 2.543 222 H HA 0.061 4.617 4.556 -0.000 0.000 0.286 222 H C 1.266 176.565 175.328 -0.048 0.000 1.037 222 H CA 0.904 56.920 56.048 -0.054 0.000 1.250 222 H CB -0.484 29.283 29.762 0.008 0.000 1.373 222 H HN 0.802 nan 8.280 nan 0.000 0.580 223 R N 0.974 121.399 120.500 -0.125 0.000 3.722 223 R HA -0.192 4.148 4.340 -0.000 0.000 0.284 223 R C -0.166 176.239 176.300 0.175 0.000 1.165 223 R CA 0.963 57.050 56.100 -0.022 0.000 0.779 223 R CB -1.834 28.425 30.300 -0.069 0.000 1.179 223 R HN 0.658 nan 8.270 nan 0.000 0.491 224 E N 1.944 122.428 120.200 0.473 0.000 2.344 224 E HA 0.035 4.385 4.350 -0.000 0.000 0.270 224 E C -0.444 176.360 176.600 0.340 0.000 1.021 224 E CA 0.032 56.669 56.400 0.395 0.000 0.887 224 E CB 0.619 30.555 29.700 0.393 0.000 0.997 224 E HN 0.152 nan 8.360 nan 0.000 0.429 225 E N 5.225 125.525 120.200 0.167 0.000 2.197 225 E HA 0.178 4.528 4.350 -0.000 0.000 0.281 225 E C -1.829 174.727 176.600 -0.073 0.000 0.995 225 E CA -1.791 54.643 56.400 0.056 0.000 0.808 225 E CB 1.476 31.185 29.700 0.016 0.000 1.093 225 E HN 0.464 nan 8.360 nan 0.000 0.394 226 P HA 0.129 nan 4.420 nan 0.000 0.290 226 P C 0.054 177.240 177.300 -0.191 0.000 1.519 226 P CA -0.184 62.778 63.100 -0.231 0.000 1.189 226 P CB 0.114 31.630 31.700 -0.306 0.000 1.569 227 W N 0.522 121.870 121.300 0.080 0.000 2.358 227 W HA -0.042 4.618 4.660 -0.000 0.000 0.303 227 W C 0.675 177.270 176.519 0.127 0.000 1.208 227 W CA 0.483 57.899 57.345 0.119 0.000 1.274 227 W CB -0.392 29.181 29.460 0.189 0.000 1.138 227 W HN -0.276 nan 8.180 nan 0.000 0.515 228 V N 1.136 121.249 119.914 0.331 0.000 2.540 228 V HA 0.093 4.213 4.120 -0.000 0.000 0.302 228 V C -0.286 175.903 176.094 0.157 0.000 1.035 228 V CA -1.179 61.260 62.300 0.232 0.000 0.873 228 V CB 1.486 33.407 31.823 0.163 0.000 0.992 228 V HN -0.176 nan 8.190 nan 0.000 0.428 229 D N 7.094 127.581 120.400 0.146 0.000 2.434 229 D HA 0.085 4.725 4.640 -0.000 0.000 0.252 229 D C -1.188 175.171 176.300 0.100 0.000 1.185 229 D CA -1.366 52.695 54.000 0.102 0.000 0.886 229 D CB 1.938 42.793 40.800 0.091 0.000 1.148 229 D HN 0.288 nan 8.370 nan 0.000 0.483 230 P HA -0.113 nan 4.420 nan 0.000 0.222 230 P C 0.684 178.018 177.300 0.057 0.000 1.147 230 P CA 0.556 63.690 63.100 0.056 0.000 0.790 230 P CB 0.426 32.148 31.700 0.036 0.000 0.780 231 N N 0.400 119.132 118.700 0.053 0.000 2.453 231 N HA -0.052 4.688 4.740 -0.000 0.000 0.183 231 N C 0.806 176.355 175.510 0.064 0.000 1.041 231 N CA 0.529 53.607 53.050 0.047 0.000 0.900 231 N CB -0.526 37.980 38.487 0.032 0.000 0.961 231 N HN 0.300 nan 8.380 nan 0.000 0.443 232 S N 1.438 117.201 115.700 0.104 0.000 2.562 232 S HA 0.251 4.721 4.470 -0.000 0.000 0.281 232 S C -2.558 172.152 174.600 0.184 0.000 1.333 232 S CA -1.302 56.988 58.200 0.150 0.000 1.052 232 S CB 0.631 63.997 63.200 0.276 0.000 0.884 232 S HN -0.049 nan 8.310 nan 0.000 0.506 233 P HA 0.106 nan 4.420 nan 0.000 0.265 233 P C -0.698 176.794 177.300 0.320 0.000 1.193 233 P CA -0.331 62.877 63.100 0.181 0.000 0.765 233 P CB 0.219 31.959 31.700 0.066 0.000 0.823 234 V N 5.335 125.373 119.914 0.207 0.000 2.421 234 V HA -0.068 4.052 4.120 -0.000 0.000 0.271 234 V C 1.862 178.068 176.094 0.187 0.000 1.031 234 V CA 0.145 62.533 62.300 0.146 0.000 1.032 234 V CB 0.059 31.918 31.823 0.060 0.000 1.009 234 V HN 0.558 nan 8.190 nan 0.000 0.477 235 L N 5.908 127.215 121.223 0.140 0.000 1.990 235 L HA -0.165 4.175 4.340 -0.000 0.000 0.213 235 L C 1.952 178.767 176.870 -0.091 0.000 1.072 235 L CA 2.063 56.867 54.840 -0.059 0.000 0.755 235 L CB -0.335 41.608 42.059 -0.192 0.000 0.889 235 L HN 0.605 nan 8.230 nan 0.000 0.432 236 L N -0.697 120.491 121.223 -0.059 0.000 2.450 236 L HA -0.155 4.185 4.340 -0.000 0.000 0.224 236 L C 1.997 178.860 176.870 -0.012 0.000 1.149 236 L CA 0.791 55.605 54.840 -0.044 0.000 0.816 236 L CB -0.556 41.483 42.059 -0.033 0.000 0.932 236 L HN 0.433 nan 8.230 nan 0.000 0.449 237 E N -0.361 119.850 120.200 0.018 0.000 2.489 237 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 237 E C 0.296 176.929 176.600 0.055 0.000 1.057 237 E CA -0.236 56.186 56.400 0.037 0.000 0.866 237 E CB 0.030 29.760 29.700 0.050 0.000 0.916 237 E HN 0.375 nan 8.360 nan 0.000 0.500 238 D N 1.536 121.969 120.400 0.055 0.000 2.488 238 D HA -0.061 4.579 4.640 -0.000 0.000 0.238 238 D C -1.080 175.252 176.300 0.053 0.000 1.138 238 D CA -1.156 52.899 54.000 0.091 0.000 0.873 238 D CB 1.044 41.864 40.800 0.033 0.000 1.183 238 D HN -0.125 nan 8.370 nan 0.000 0.458 239 P HA -0.187 nan 4.420 nan 0.000 0.214 239 P C 1.464 178.782 177.300 0.030 0.000 1.162 239 P CA 0.782 63.908 63.100 0.042 0.000 0.879 239 P CB 0.126 31.854 31.700 0.046 0.000 0.786 240 V N 0.815 120.750 119.914 0.034 0.000 2.287 240 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 240 V C 2.953 179.049 176.094 0.003 0.000 1.053 240 V CA 1.628 63.940 62.300 0.019 0.000 1.027 240 V CB -1.360 30.475 31.823 0.019 0.000 0.646 240 V HN -0.003 nan 8.190 nan 0.000 0.447 241 L N -0.713 120.500 121.223 -0.017 0.000 2.012 241 L HA -0.264 4.075 4.340 -0.000 0.000 0.210 241 L C 2.680 179.544 176.870 -0.011 0.000 1.073 241 L CA 1.910 56.730 54.840 -0.033 0.000 0.748 241 L CB -0.802 41.215 42.059 -0.070 0.000 0.891 241 L HN 0.420 nan 8.230 nan 0.000 0.431 242 C N -0.482 118.816 119.300 -0.003 0.000 2.429 242 C HA -0.146 4.314 4.460 -0.000 0.000 0.277 242 C C 3.124 178.118 174.990 0.007 0.000 1.262 242 C CA 0.601 59.620 59.018 0.002 0.000 1.733 242 C CB -1.080 26.664 27.740 0.007 0.000 2.010 242 C HN 0.631 nan 8.230 nan 0.000 0.483 243 A N 0.749 123.577 122.820 0.013 0.000 1.845 243 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 243 A C 2.086 179.688 177.584 0.029 0.000 1.195 243 A CA 1.659 53.706 52.037 0.017 0.000 0.616 243 A CB -0.791 18.220 19.000 0.018 0.000 0.832 243 A HN 0.584 nan 8.150 nan 0.000 0.443 244 L N -0.608 120.644 121.223 0.047 0.000 2.081 244 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 244 L C 3.064 180.003 176.870 0.114 0.000 1.080 244 L CA 1.197 56.103 54.840 0.111 0.000 0.754 244 L CB -0.636 41.486 42.059 0.104 0.000 0.893 244 L HN 0.462 nan 8.230 nan 0.000 0.433 245 A N -0.280 122.559 122.820 0.033 0.000 1.902 245 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 245 A C 2.408 179.989 177.584 -0.006 0.000 1.181 245 A CA 1.687 53.719 52.037 -0.010 0.000 0.623 245 A CB -0.370 18.615 19.000 -0.025 0.000 0.818 245 A HN 0.293 nan 8.150 nan 0.000 0.443 246 K N -0.438 119.962 120.400 0.001 0.000 2.026 246 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 246 K C 2.262 178.849 176.600 -0.021 0.000 1.048 246 K CA 1.635 57.916 56.287 -0.011 0.000 0.929 246 K CB -0.190 32.305 32.500 -0.008 0.000 0.713 246 K HN 0.510 nan 8.250 nan 0.000 0.439 247 K N 0.332 120.720 120.400 -0.020 0.000 2.044 247 K HA -0.196 4.123 4.320 -0.000 0.000 0.210 247 K C 1.640 178.150 176.600 -0.151 0.000 1.049 247 K CA 1.555 57.790 56.287 -0.087 0.000 0.927 247 K CB -0.078 32.365 32.500 -0.095 0.000 0.713 247 K HN 0.346 nan 8.250 nan 0.000 0.443 248 H N 0.279 119.292 119.070 -0.096 0.000 2.539 248 H HA 0.081 4.637 4.556 -0.000 0.000 0.267 248 H C -0.124 175.099 175.328 -0.175 0.000 0.982 248 H CA 0.384 56.339 56.048 -0.155 0.000 1.146 248 H CB 0.359 29.953 29.762 -0.278 0.000 1.382 248 H HN 0.149 nan 8.280 nan 0.000 0.577 249 K N 1.346 121.723 120.400 -0.038 0.000 3.451 249 K HA -0.208 4.112 4.320 -0.000 0.000 0.273 249 K C 0.243 176.783 176.600 -0.101 0.000 0.944 249 K CA 0.299 56.553 56.287 -0.056 0.000 0.734 249 K CB -0.293 32.180 32.500 -0.044 0.000 1.437 249 K HN 0.260 nan 8.250 nan 0.000 0.454 250 R N -0.827 119.590 120.500 -0.139 0.000 3.361 250 R HA 0.485 4.825 4.340 -0.000 0.000 0.188 250 R C 0.488 176.725 176.300 -0.105 0.000 1.441 250 R CA 0.129 56.114 56.100 -0.192 0.000 0.810 250 R CB 0.179 30.204 30.300 -0.457 0.000 1.658 250 R HN 0.342 nan 8.270 nan 0.000 0.483 251 T N -1.984 112.516 114.554 -0.091 0.000 2.901 251 T HA 0.399 4.749 4.350 -0.000 0.000 0.293 251 T C -2.345 172.338 174.700 -0.028 0.000 1.084 251 T CA -1.776 60.300 62.100 -0.039 0.000 1.008 251 T CB 2.505 71.367 68.868 -0.011 0.000 1.170 251 T HN 0.050 nan 8.240 nan 0.000 0.509 252 P HA 0.037 nan 4.420 nan 0.000 0.220 252 P C 1.534 178.832 177.300 -0.004 0.000 1.148 252 P CA 1.235 64.325 63.100 -0.016 0.000 0.803 252 P CB -0.229 31.459 31.700 -0.021 0.000 0.782 253 A N -0.197 122.629 122.820 0.011 0.000 1.855 253 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 253 A C 2.222 179.844 177.584 0.063 0.000 1.191 253 A CA 1.328 53.385 52.037 0.033 0.000 0.613 253 A CB -1.634 17.392 19.000 0.044 0.000 0.829 253 A HN 0.083 nan 8.150 nan 0.000 0.442 254 L N -0.072 121.196 121.223 0.075 0.000 2.043 254 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 254 L C 2.483 179.499 176.870 0.244 0.000 1.075 254 L CA 1.169 56.106 54.840 0.161 0.000 0.752 254 L CB -0.646 41.495 42.059 0.136 0.000 0.891 254 L HN 0.376 nan 8.230 nan 0.000 0.432 255 I N 0.039 120.690 120.570 0.135 0.000 2.226 255 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 255 I C 2.858 179.039 176.117 0.106 0.000 1.100 255 I CA 1.667 63.041 61.300 0.125 0.000 1.374 255 I CB -1.622 36.393 38.000 0.025 0.000 1.057 255 I HN 0.192 nan 8.210 nan 0.000 0.413 256 A N 1.282 124.141 122.820 0.065 0.000 1.902 256 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 256 A C 2.428 180.098 177.584 0.143 0.000 1.181 256 A CA 1.240 53.322 52.037 0.076 0.000 0.623 256 A CB -0.815 18.206 19.000 0.035 0.000 0.818 256 A HN 0.394 nan 8.150 nan 0.000 0.443 257 L N -1.314 119.968 121.223 0.097 0.000 2.017 257 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 257 L C 2.769 179.639 176.870 0.000 0.000 1.073 257 L CA 1.812 56.683 54.840 0.051 0.000 0.745 257 L CB -0.506 41.559 42.059 0.011 0.000 0.894 257 L HN 0.345 nan 8.230 nan 0.000 0.432 258 R N -0.339 120.152 120.500 -0.015 0.000 2.096 258 R HA -0.232 4.108 4.340 -0.000 0.000 0.235 258 R C 2.290 178.577 176.300 -0.021 0.000 1.127 258 R CA 1.411 57.428 56.100 -0.139 0.000 0.968 258 R CB -0.915 29.216 30.300 -0.282 0.000 0.861 258 R HN 0.319 nan 8.270 nan 0.000 0.440 259 Y N 1.106 121.375 120.300 -0.052 0.000 2.069 259 Y HA -0.344 4.206 4.550 -0.000 0.000 0.278 259 Y C 1.898 177.780 175.900 -0.030 0.000 1.175 259 Y CA 2.310 60.393 58.100 -0.029 0.000 1.134 259 Y CB -0.246 38.211 38.460 -0.006 0.000 0.965 259 Y HN 0.163 nan 8.280 nan 0.000 0.498 260 Q N 0.169 119.918 119.800 -0.085 0.000 2.046 260 Q HA -0.159 4.181 4.340 -0.000 0.000 0.200 260 Q C 2.532 178.444 176.000 -0.146 0.000 0.975 260 Q CA 1.777 57.474 55.803 -0.176 0.000 0.836 260 Q CB -0.713 28.007 28.738 -0.028 0.000 0.896 260 Q HN 0.573 nan 8.270 nan 0.000 0.428 261 L N 0.704 121.869 121.223 -0.095 0.000 2.043 261 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 261 L C 2.341 179.161 176.870 -0.083 0.000 1.075 261 L CA 1.445 56.242 54.840 -0.073 0.000 0.752 261 L CB -0.521 41.488 42.059 -0.084 0.000 0.891 261 L HN 0.312 nan 8.230 nan 0.000 0.432 262 Q N -0.064 119.668 119.800 -0.114 0.000 2.435 262 Q HA -0.083 4.257 4.340 -0.000 0.000 0.207 262 Q C 1.530 177.455 176.000 -0.126 0.000 0.956 262 Q CA 0.411 56.155 55.803 -0.099 0.000 0.917 262 Q CB 0.168 28.862 28.738 -0.074 0.000 0.997 262 Q HN 0.592 nan 8.270 nan 0.000 0.497 263 R N -1.043 119.340 120.500 -0.195 0.000 2.468 263 R HA 0.254 4.594 4.340 -0.000 0.000 0.280 263 R C 0.614 176.833 176.300 -0.134 0.000 0.963 263 R CA 0.584 56.565 56.100 -0.198 0.000 1.083 263 R CB 0.301 30.397 30.300 -0.340 0.000 1.200 263 R HN 0.091 nan 8.270 nan 0.000 0.541 264 G N 0.838 109.580 108.800 -0.097 0.000 2.136 264 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.242 264 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.242 264 G C -0.174 174.696 174.900 -0.050 0.000 0.989 264 G CA 0.113 45.177 45.100 -0.061 0.000 0.682 264 G HN 0.194 nan 8.290 nan 0.000 0.522 265 V N 0.495 120.372 119.914 -0.061 0.000 2.483 265 V HA 0.592 4.712 4.120 -0.000 0.000 0.295 265 V C 0.827 176.924 176.094 0.005 0.000 1.035 265 V CA -0.860 61.420 62.300 -0.034 0.000 0.896 265 V CB 1.976 33.763 31.823 -0.061 0.000 0.986 265 V HN 0.210 nan 8.190 nan 0.000 0.447 266 V N 5.317 125.254 119.914 0.039 0.000 2.530 266 V HA 0.331 4.451 4.120 -0.000 0.000 0.282 266 V C 0.049 176.191 176.094 0.081 0.000 1.048 266 V CA -0.090 62.258 62.300 0.079 0.000 0.997 266 V CB 1.604 33.494 31.823 0.111 0.000 0.987 266 V HN 0.598 nan 8.190 nan 0.000 0.477 267 V N 7.233 127.195 119.914 0.079 0.000 2.495 267 V HA 0.557 4.677 4.120 -0.000 0.000 0.298 267 V C -0.284 175.860 176.094 0.083 0.000 1.031 267 V CA -0.490 61.857 62.300 0.079 0.000 0.871 267 V CB 1.775 33.636 31.823 0.062 0.000 0.988 267 V HN 0.737 nan 8.190 nan 0.000 0.432 268 L N 5.541 126.818 121.223 0.089 0.000 2.416 268 L HA 0.909 5.249 4.340 -0.000 0.000 0.262 268 L C 0.095 177.029 176.870 0.107 0.000 1.093 268 L CA -0.478 54.404 54.840 0.071 0.000 0.801 268 L CB 1.664 43.761 42.059 0.064 0.000 1.191 268 L HN 0.780 nan 8.230 nan 0.000 0.459 269 A N 2.019 124.893 122.820 0.090 0.000 2.485 269 A HA 0.423 4.743 4.320 -0.000 0.000 0.285 269 A C -1.177 176.380 177.584 -0.045 0.000 1.045 269 A CA -0.661 51.437 52.037 0.102 0.000 0.792 269 A CB 1.430 20.577 19.000 0.244 0.000 1.307 269 A HN 0.484 nan 8.150 nan 0.000 0.406 270 K N 1.623 121.969 120.400 -0.089 0.000 2.211 270 K HA 0.690 5.010 4.320 -0.000 0.000 0.275 270 K C -0.906 175.696 176.600 0.003 0.000 1.024 270 K CA 0.075 56.229 56.287 -0.222 0.000 0.887 270 K CB 1.361 33.771 32.500 -0.150 0.000 1.084 270 K HN 0.785 nan 8.250 nan 0.000 0.463 271 S N 3.847 119.629 115.700 0.136 0.000 2.533 271 S HA 0.416 4.886 4.470 -0.000 0.000 0.271 271 S C -0.983 173.884 174.600 0.444 0.000 1.143 271 S CA -0.544 57.817 58.200 0.269 0.000 0.891 271 S CB 0.535 63.877 63.200 0.238 0.000 1.105 271 S HN 0.499 nan 8.310 nan 0.000 0.468 272 Y N 2.752 123.094 120.300 0.069 0.000 2.524 272 Y HA 0.364 4.914 4.550 -0.000 0.000 0.266 272 Y C 1.023 176.952 175.900 0.048 0.000 1.180 272 Y CA -0.478 57.664 58.100 0.069 0.000 1.244 272 Y CB -0.041 38.426 38.460 0.010 0.000 1.125 272 Y HN 0.695 nan 8.280 nan 0.000 0.524 273 N N 0.962 119.770 118.700 0.179 0.000 2.437 273 N HA 0.030 4.770 4.740 -0.000 0.000 0.259 273 N C 1.152 176.707 175.510 0.076 0.000 0.983 273 N CA 0.045 53.159 53.050 0.107 0.000 0.937 273 N CB 0.890 39.432 38.487 0.091 0.000 1.122 273 N HN 0.346 nan 8.380 nan 0.000 0.499 274 E N 2.991 123.218 120.200 0.044 0.000 2.086 274 E HA -0.329 4.021 4.350 -0.000 0.000 0.200 274 E C 1.024 177.646 176.600 0.037 0.000 1.012 274 E CA 1.880 58.293 56.400 0.021 0.000 0.812 274 E CB 0.203 29.908 29.700 0.008 0.000 0.743 274 E HN 0.710 nan 8.360 nan 0.000 0.453 275 Q N 0.033 119.858 119.800 0.043 0.000 2.119 275 Q HA -0.045 4.295 4.340 -0.000 0.000 0.201 275 Q C 2.209 178.250 176.000 0.068 0.000 0.972 275 Q CA 1.453 57.285 55.803 0.048 0.000 0.847 275 Q CB -0.041 28.720 28.738 0.037 0.000 0.903 275 Q HN 0.228 nan 8.270 nan 0.000 0.433 276 R N -0.118 120.431 120.500 0.082 0.000 2.090 276 R HA 0.039 4.379 4.340 -0.000 0.000 0.228 276 R C 2.218 178.613 176.300 0.158 0.000 1.110 276 R CA 0.912 57.076 56.100 0.106 0.000 0.973 276 R CB -0.325 30.037 30.300 0.104 0.000 0.869 276 R HN 0.256 nan 8.270 nan 0.000 0.440 277 I N 0.696 121.364 120.570 0.163 0.000 2.185 277 I HA -0.348 3.822 4.170 -0.000 0.000 0.246 277 I C 2.264 178.530 176.117 0.248 0.000 1.088 277 I CA 1.480 62.912 61.300 0.221 0.000 1.347 277 I CB -0.142 37.900 38.000 0.070 0.000 1.041 277 I HN 0.056 nan 8.210 nan 0.000 0.415 278 R N 0.171 120.752 120.500 0.136 0.000 2.073 278 R HA -0.132 4.208 4.340 -0.000 0.000 0.229 278 R C 2.184 178.538 176.300 0.090 0.000 1.120 278 R CA 1.014 57.173 56.100 0.097 0.000 0.967 278 R CB -0.665 29.671 30.300 0.061 0.000 0.862 278 R HN 0.399 nan 8.270 nan 0.000 0.436 279 Q N 0.553 120.409 119.800 0.093 0.000 2.062 279 Q HA -0.223 4.117 4.340 -0.000 0.000 0.209 279 Q C 1.276 177.328 176.000 0.087 0.000 0.996 279 Q CA 1.963 57.815 55.803 0.082 0.000 0.859 279 Q CB -0.121 28.664 28.738 0.079 0.000 0.920 279 Q HN 0.313 nan 8.270 nan 0.000 0.415 280 N N -0.207 118.570 118.700 0.128 0.000 2.149 280 N HA -0.140 4.600 4.740 -0.000 0.000 0.188 280 N C 1.681 177.173 175.510 -0.030 0.000 1.019 280 N CA 1.239 54.362 53.050 0.122 0.000 0.857 280 N CB -0.356 38.311 38.487 0.300 0.000 0.997 280 N HN 0.121 nan 8.380 nan 0.000 0.426 281 V N 1.367 121.231 119.914 -0.083 0.000 3.026 281 V HA -0.147 3.973 4.120 -0.000 0.000 0.265 281 V C 1.871 177.957 176.094 -0.013 0.000 1.121 281 V CA 1.166 63.370 62.300 -0.160 0.000 1.142 281 V CB -0.564 31.161 31.823 -0.163 0.000 0.730 281 V HN 0.355 nan 8.190 nan 0.000 0.503 282 Q N -0.913 118.897 119.800 0.017 0.000 2.444 282 Q HA 0.011 4.351 4.340 -0.000 0.000 0.206 282 Q C 2.170 178.224 176.000 0.090 0.000 0.948 282 Q CA 0.332 56.191 55.803 0.094 0.000 0.946 282 Q CB 0.153 28.963 28.738 0.120 0.000 1.027 282 Q HN 0.548 nan 8.270 nan 0.000 0.513 283 V N 0.085 119.916 119.914 -0.138 0.000 2.660 283 V HA -0.223 3.897 4.120 -0.000 0.000 0.257 283 V C 0.911 176.645 176.094 -0.600 0.000 1.088 283 V CA 1.582 63.647 62.300 -0.392 0.000 1.106 283 V CB -0.298 31.169 31.823 -0.593 0.000 0.686 283 V HN 0.313 nan 8.190 nan 0.000 0.481 284 F N -0.192 119.704 119.950 -0.090 0.000 2.731 284 F HA 0.280 4.807 4.527 -0.000 0.000 0.304 284 F C 1.886 177.657 175.800 -0.048 0.000 1.133 284 F CA 0.263 58.206 58.000 -0.095 0.000 1.380 284 F CB -0.085 38.886 39.000 -0.048 0.000 1.079 284 F HN 0.227 nan 8.300 nan 0.000 0.550 285 E N -0.391 119.888 120.200 0.132 0.000 2.473 285 E HA 0.151 4.501 4.350 -0.000 0.000 0.204 285 E C -0.301 176.478 176.600 0.297 0.000 0.994 285 E CA 0.201 56.735 56.400 0.223 0.000 0.945 285 E CB 0.365 30.226 29.700 0.267 0.000 0.990 285 E HN 0.247 nan 8.360 nan 0.000 0.493 286 F N -1.810 118.163 119.950 0.037 0.000 2.685 286 F HA 0.627 5.154 4.527 -0.000 0.000 0.315 286 F C -1.175 174.633 175.800 0.013 0.000 1.126 286 F CA -1.262 56.759 58.000 0.035 0.000 0.950 286 F CB 0.895 39.913 39.000 0.030 0.000 1.360 286 F HN -0.362 nan 8.300 nan 0.000 0.469 287 Q N 1.352 121.191 119.800 0.065 0.000 2.433 287 Q HA 0.721 5.061 4.340 -0.000 0.000 0.279 287 Q C -1.586 174.492 176.000 0.130 0.000 1.105 287 Q CA -1.127 54.658 55.803 -0.029 0.000 0.815 287 Q CB 3.315 32.060 28.738 0.012 0.000 1.403 287 Q HN 0.672 nan 8.270 nan 0.000 0.435 288 L N 1.109 122.367 121.223 0.059 0.000 2.322 288 L HA 0.496 4.836 4.340 -0.000 0.000 0.279 288 L C 0.597 177.539 176.870 0.120 0.000 1.036 288 L CA -0.762 54.151 54.840 0.122 0.000 0.807 288 L CB 1.544 43.660 42.059 0.095 0.000 1.226 288 L HN 0.762 nan 8.230 nan 0.000 0.433 289 T N -2.283 112.362 114.554 0.152 0.000 2.788 289 T HA 0.111 4.461 4.350 -0.000 0.000 0.280 289 T C 1.236 175.989 174.700 0.089 0.000 0.984 289 T CA -0.130 62.035 62.100 0.108 0.000 0.972 289 T CB 1.257 70.187 68.868 0.104 0.000 1.039 289 T HN 0.708 nan 8.240 nan 0.000 0.530 290 S N -0.097 115.642 115.700 0.066 0.000 2.387 290 S HA -0.160 4.310 4.470 -0.000 0.000 0.226 290 S C 1.865 176.502 174.600 0.061 0.000 1.026 290 S CA 0.908 59.142 58.200 0.057 0.000 0.972 290 S CB -0.835 62.389 63.200 0.040 0.000 0.814 290 S HN 0.926 nan 8.310 nan 0.000 0.477 291 E N 1.841 122.077 120.200 0.059 0.000 2.110 291 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 291 E C 1.813 178.454 176.600 0.067 0.000 0.988 291 E CA 1.471 57.904 56.400 0.055 0.000 0.804 291 E CB -0.521 29.208 29.700 0.048 0.000 0.745 291 E HN 0.713 nan 8.360 nan 0.000 0.458 292 E N 0.079 120.332 120.200 0.089 0.000 2.106 292 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 292 E C 2.203 178.862 176.600 0.099 0.000 0.984 292 E CA 1.115 57.576 56.400 0.101 0.000 0.806 292 E CB -0.025 29.765 29.700 0.150 0.000 0.750 292 E HN 0.302 nan 8.360 nan 0.000 0.458 293 M N 0.847 120.520 119.600 0.121 0.000 2.086 293 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 293 M C 1.970 178.360 176.300 0.150 0.000 1.067 293 M CA 1.610 57.014 55.300 0.173 0.000 1.116 293 M CB -0.716 31.968 32.600 0.140 0.000 1.348 293 M HN -0.006 nan 8.290 nan 0.000 0.407 294 K N 0.102 120.559 120.400 0.095 0.000 2.103 294 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 294 K C 2.084 178.715 176.600 0.052 0.000 1.048 294 K CA 1.556 57.885 56.287 0.070 0.000 0.930 294 K CB -0.320 32.210 32.500 0.050 0.000 0.716 294 K HN 0.317 nan 8.250 nan 0.000 0.444 295 A N 1.327 124.172 122.820 0.043 0.000 1.898 295 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 295 A C 2.114 179.689 177.584 -0.015 0.000 1.181 295 A CA 1.187 53.237 52.037 0.021 0.000 0.620 295 A CB -0.486 18.530 19.000 0.027 0.000 0.819 295 A HN 0.171 nan 8.150 nan 0.000 0.442 296 I N -0.175 120.362 120.570 -0.055 0.000 2.353 296 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 296 I C 1.757 177.748 176.117 -0.210 0.000 1.119 296 I CA 1.139 62.291 61.300 -0.246 0.000 1.417 296 I CB -0.531 37.123 38.000 -0.577 0.000 1.078 296 I HN 0.189 nan 8.210 nan 0.000 0.421 297 D N 1.458 121.855 120.400 -0.006 0.000 2.116 297 D HA -0.183 4.457 4.640 -0.000 0.000 0.193 297 D C 2.252 178.575 176.300 0.038 0.000 0.998 297 D CA 1.742 55.794 54.000 0.086 0.000 0.836 297 D CB -0.739 40.129 40.800 0.113 0.000 0.951 297 D HN 0.402 nan 8.370 nan 0.000 0.449 298 G N 0.570 109.386 108.800 0.026 0.000 2.532 298 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.222 298 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.222 298 G C 1.578 176.505 174.900 0.044 0.000 1.102 298 G CA 0.368 45.485 45.100 0.028 0.000 0.742 298 G HN 0.310 nan 8.290 nan 0.000 0.577 299 L N -0.043 121.211 121.223 0.052 0.000 2.552 299 L HA 0.096 4.436 4.340 -0.000 0.000 0.227 299 L C 1.078 178.086 176.870 0.230 0.000 1.146 299 L CA -0.440 54.487 54.840 0.145 0.000 0.858 299 L CB -0.442 41.693 42.059 0.127 0.000 0.969 299 L HN 0.092 nan 8.230 nan 0.000 0.451 300 N N 1.094 119.875 118.700 0.134 0.000 2.447 300 N HA -0.044 4.696 4.740 -0.000 0.000 0.263 300 N C 0.802 176.366 175.510 0.090 0.000 1.226 300 N CA 0.600 53.726 53.050 0.126 0.000 0.906 300 N CB 0.505 39.018 38.487 0.042 0.000 1.060 300 N HN 0.072 nan 8.380 nan 0.000 0.468 301 R N 2.044 122.607 120.500 0.106 0.000 2.469 301 R HA 0.179 4.519 4.340 -0.000 0.000 0.250 301 R C -0.265 176.075 176.300 0.068 0.000 0.909 301 R CA -0.268 55.844 56.100 0.020 0.000 1.050 301 R CB 0.094 30.316 30.300 -0.130 0.000 1.256 301 R HN 0.628 nan 8.270 nan 0.000 0.550 302 N N 0.170 118.977 118.700 0.178 0.000 2.741 302 N HA -0.147 4.593 4.740 -0.000 0.000 0.250 302 N C -0.889 174.790 175.510 0.283 0.000 1.115 302 N CA 0.810 54.059 53.050 0.331 0.000 0.724 302 N CB -0.908 37.683 38.487 0.172 0.000 1.090 302 N HN 0.061 nan 8.380 nan 0.000 0.558 303 V N 0.453 120.467 119.914 0.168 0.000 2.364 303 V HA 0.345 4.465 4.120 -0.000 0.000 0.272 303 V C 0.460 176.338 176.094 -0.360 0.000 1.036 303 V CA -0.640 61.598 62.300 -0.104 0.000 0.880 303 V CB 1.087 32.796 31.823 -0.191 0.000 0.991 303 V HN 0.220 nan 8.190 nan 0.000 0.460 304 R N 5.567 125.740 120.500 -0.546 0.000 2.198 304 R HA 0.263 4.603 4.340 -0.000 0.000 0.339 304 R C -0.008 176.115 176.300 -0.295 0.000 1.020 304 R CA -0.379 55.286 56.100 -0.725 0.000 0.864 304 R CB 0.663 30.381 30.300 -0.970 0.000 1.105 304 R HN 0.835 nan 8.270 nan 0.000 0.463 305 Y N 3.033 123.309 120.300 -0.039 0.000 2.165 305 Y HA -0.177 4.373 4.550 -0.000 0.000 0.286 305 Y C 1.016 176.946 175.900 0.050 0.000 1.155 305 Y CA 1.121 59.233 58.100 0.020 0.000 1.164 305 Y CB 0.191 38.668 38.460 0.028 0.000 0.978 305 Y HN 0.398 nan 8.280 nan 0.000 0.513 306 L N 1.591 122.947 121.223 0.222 0.000 2.335 306 L HA 0.150 4.490 4.340 -0.000 0.000 0.268 306 L C 1.055 178.081 176.870 0.259 0.000 1.037 306 L CA -0.116 54.884 54.840 0.267 0.000 0.895 306 L CB 0.780 43.039 42.059 0.333 0.000 1.266 306 L HN 0.242 nan 8.230 nan 0.000 0.439 307 T N -0.526 114.218 114.554 0.318 0.000 3.014 307 T HA 0.019 4.369 4.350 -0.000 0.000 0.263 307 T C 1.250 176.407 174.700 0.762 0.000 1.078 307 T CA -0.056 62.322 62.100 0.464 0.000 1.135 307 T CB -0.077 69.014 68.868 0.370 0.000 0.895 307 T HN 0.500 nan 8.240 nan 0.000 0.480 308 L N 2.270 123.863 121.223 0.616 0.000 3.851 308 L HA -0.218 4.122 4.340 -0.000 0.000 0.438 308 L C 0.828 178.080 176.870 0.636 0.000 1.171 308 L CA 0.569 55.786 54.840 0.629 0.000 0.895 308 L CB -1.793 40.579 42.059 0.521 0.000 1.800 308 L HN 0.511 nan 8.230 nan 0.000 0.960 309 D N 0.131 120.802 120.400 0.452 0.000 2.371 309 D HA -0.147 4.493 4.640 -0.000 0.000 0.221 309 D C 1.709 178.053 176.300 0.074 0.000 0.986 309 D CA 1.095 55.241 54.000 0.243 0.000 0.899 309 D CB -0.242 40.652 40.800 0.157 0.000 0.902 309 D HN 0.771 nan 8.370 nan 0.000 0.530 310 I N -3.519 117.066 120.570 0.025 0.000 2.657 310 I HA -0.103 4.067 4.170 -0.000 0.000 0.261 310 I C 0.806 176.835 176.117 -0.147 0.000 1.212 310 I CA 0.883 62.079 61.300 -0.174 0.000 1.453 310 I CB -0.615 37.153 38.000 -0.387 0.000 1.092 310 I HN -0.234 nan 8.210 nan 0.000 0.452 311 F N 1.985 122.121 119.950 0.311 0.000 2.641 311 F HA 0.542 5.069 4.527 -0.000 0.000 0.302 311 F C 1.545 177.493 175.800 0.247 0.000 1.098 311 F CA -0.523 57.778 58.000 0.502 0.000 1.318 311 F CB -0.386 38.985 39.000 0.619 0.000 1.035 311 F HN 0.002 nan 8.300 nan 0.000 0.551 312 A N -0.136 122.668 122.820 -0.028 0.000 2.386 312 A HA 0.562 4.882 4.320 -0.000 0.000 0.248 312 A C 1.375 178.813 177.584 -0.244 0.000 1.082 312 A CA 0.794 52.481 52.037 -0.582 0.000 0.789 312 A CB -0.206 18.354 19.000 -0.735 0.000 1.025 312 A HN 0.730 nan 8.150 nan 0.000 0.490 313 G N 0.935 109.574 108.800 -0.268 0.000 2.905 313 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.199 313 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.199 313 G C -2.012 172.739 174.900 -0.248 0.000 1.370 313 G CA -0.096 44.878 45.100 -0.211 0.000 0.966 313 G HN 0.825 nan 8.290 nan 0.000 0.522 314 P HA 0.345 nan 4.420 nan 0.000 0.270 314 P C -1.871 175.333 177.300 -0.160 0.000 1.223 314 P CA -0.820 62.087 63.100 -0.321 0.000 0.785 314 P CB 0.608 32.047 31.700 -0.435 0.000 0.923 315 P HA -0.136 nan 4.420 nan 0.000 0.218 315 P C 0.544 177.760 177.300 -0.139 0.000 1.148 315 P CA 1.381 64.415 63.100 -0.111 0.000 0.822 315 P CB 0.007 31.643 31.700 -0.106 0.000 0.784 316 N N -2.150 116.440 118.700 -0.183 0.000 2.322 316 N HA -0.014 4.726 4.740 -0.000 0.000 0.194 316 N C -0.023 175.283 175.510 -0.341 0.000 1.126 316 N CA -0.194 52.685 53.050 -0.285 0.000 0.845 316 N CB -0.699 37.591 38.487 -0.328 0.000 0.976 316 N HN 0.222 nan 8.380 nan 0.000 0.475 317 Y N 3.756 123.872 120.300 -0.307 0.000 2.650 317 Y HA 0.074 4.624 4.550 -0.000 0.000 0.331 317 Y C -1.282 174.400 175.900 -0.364 0.000 1.165 317 Y CA -1.475 56.452 58.100 -0.289 0.000 1.473 317 Y CB 0.921 39.313 38.460 -0.114 0.000 1.224 317 Y HN 0.085 nan 8.280 nan 0.000 0.533 318 P HA -0.053 nan 4.420 nan 0.000 0.235 318 P C 0.276 177.219 177.300 -0.594 0.000 1.177 318 P CA 0.919 63.476 63.100 -0.904 0.000 0.785 318 P CB 0.206 31.295 31.700 -1.019 0.000 0.885 319 F N -0.167 119.387 119.950 -0.660 0.000 2.660 319 F HA 0.268 4.795 4.527 -0.000 0.000 0.302 319 F C 2.028 177.866 175.800 0.063 0.000 1.103 319 F CA -0.374 57.510 58.000 -0.195 0.000 1.340 319 F CB -0.992 37.958 39.000 -0.084 0.000 1.048 319 F HN -0.149 nan 8.300 nan 0.000 0.551 320 S N -1.084 114.753 115.700 0.228 0.000 2.414 320 S HA -0.050 4.420 4.470 -0.000 0.000 0.227 320 S C 0.566 175.252 174.600 0.144 0.000 1.022 320 S CA 0.368 58.712 58.200 0.241 0.000 0.958 320 S CB -0.132 63.203 63.200 0.225 0.000 0.797 320 S HN 0.202 nan 8.310 nan 0.000 0.493 321 D N 1.319 121.770 120.400 0.086 0.000 2.361 321 D HA 0.069 4.709 4.640 -0.000 0.000 0.239 321 D C 1.217 177.577 176.300 0.100 0.000 1.200 321 D CA -0.106 53.920 54.000 0.043 0.000 0.915 321 D CB 0.362 41.130 40.800 -0.053 0.000 1.170 321 D HN 0.196 nan 8.370 nan 0.000 0.444 322 E N -0.150 120.105 120.200 0.090 0.000 2.058 322 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 322 E C -0.180 176.591 176.600 0.285 0.000 0.997 322 E CA 1.410 57.914 56.400 0.173 0.000 0.801 322 E CB 0.175 29.986 29.700 0.184 0.000 0.746 322 E HN 0.555 nan 8.360 nan 0.000 0.450 323 Y N 0.000 120.302 120.300 0.003 0.000 2.660 323 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 323 Y CA 0.000 58.115 58.100 0.024 0.000 1.940 323 Y CB 0.000 38.444 38.460 -0.027 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758