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 2h12_1_A DATA FIRST_RESID 11 DATA SEQUENCE STATISVDGK SAEMPVLSGT LGPDVIDIRK LPAQLGVFTF DPGYGETAAC DATA SEQUENCE NSKITFIDGD KGVLLHRGYP IAQLAENASY EEVIYLLLNG ELPNKAQYDT DATA SEQUENCE FTNTLTNHTL LHEQIRNFFN GFRRDAHPMA ILCGTVGALS AFYPXXXXXX DATA SEQUENCE XXANRDLAAM RLIAKIPTIA AWAYKYTQGE AFIYPRNDLN YAENFLSMMF DATA SEQUENCE ARMSEPYKVN PVLARAMNRI LILHADHEQN ASTSTVRLAG STGANPFACI DATA SEQUENCE AAGIAALWGP AHGGANEAVL KMLARIGKKE NIPAFIAQVK DKNSGVKLMG DATA SEQUENCE FGHRVYKNFD PRAKIMQQTC HEVLTELGIK DDPLLDLAVE LEKIALSDDY DATA SEQUENCE FVQRKLYPNV DFYSGIILKA MGIPTSMFTV LFAVARTTGW VSQWKEMIEE DATA SEQUENCE PGQRISRPRQ LYIGAPQRDY VPLAKR 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.601 174.600 0.002 0.000 1.055 11 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 11 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 12 T N -1.136 113.420 114.554 0.003 0.000 2.887 12 T HA 0.928 5.286 4.350 0.013 0.000 0.292 12 T C -0.178 174.526 174.700 0.007 0.000 1.087 12 T CA -0.477 61.626 62.100 0.005 0.000 1.009 12 T CB 1.273 70.144 68.868 0.005 0.000 1.203 12 T HN 1.933 nan 8.240 nan 0.000 0.518 13 A N 0.608 123.433 122.820 0.009 0.000 2.330 13 A HA 0.811 5.138 4.320 0.013 0.000 0.329 13 A C -0.093 177.498 177.584 0.011 0.000 1.135 13 A CA -0.837 51.207 52.037 0.011 0.000 0.817 13 A CB 1.278 20.286 19.000 0.014 0.000 1.269 13 A HN 0.888 nan 8.150 nan 0.000 0.469 14 T N 1.625 116.185 114.554 0.011 0.000 2.807 14 T HA 0.588 4.946 4.350 0.013 0.000 0.279 14 T C -0.524 174.183 174.700 0.012 0.000 0.993 14 T CA 0.065 62.171 62.100 0.010 0.000 0.970 14 T CB 0.496 69.369 68.868 0.007 0.000 0.950 14 T HN 0.421 nan 8.240 nan 0.000 0.441 15 I N 2.336 122.913 120.570 0.013 0.000 2.436 15 I HA 0.415 4.593 4.170 0.013 0.000 0.289 15 I C -0.079 176.044 176.117 0.009 0.000 1.010 15 I CA -0.637 60.672 61.300 0.014 0.000 1.098 15 I CB 1.933 39.945 38.000 0.020 0.000 1.266 15 I HN 0.495 nan 8.210 nan 0.000 0.434 16 S N 5.137 120.841 115.700 0.008 0.000 2.473 16 S HA 0.675 5.153 4.470 0.013 0.000 0.307 16 S C -0.844 173.756 174.600 0.001 0.000 1.094 16 S CA -0.631 57.571 58.200 0.003 0.000 1.070 16 S CB 2.280 65.481 63.200 0.003 0.000 1.019 16 S HN 0.414 nan 8.310 nan 0.000 0.480 17 V N 3.054 122.966 119.914 -0.003 0.000 2.817 17 V HA 0.357 4.485 4.120 0.013 0.000 0.303 17 V C -1.262 174.825 176.094 -0.013 0.000 1.151 17 V CA -0.675 61.620 62.300 -0.007 0.000 0.929 17 V CB 1.708 33.525 31.823 -0.009 0.000 1.030 17 V HN 1.005 nan 8.190 nan 0.000 0.427 18 D N 5.057 125.449 120.400 -0.013 0.000 2.886 18 D HA -0.207 4.441 4.640 0.013 0.000 0.221 18 D C 1.173 177.464 176.300 -0.014 0.000 1.227 18 D CA 1.788 55.779 54.000 -0.015 0.000 0.746 18 D CB -0.615 40.173 40.800 -0.021 0.000 0.935 18 D HN 1.676 nan 8.370 nan 0.000 0.399 19 G N 0.634 109.428 108.800 -0.010 0.000 2.454 19 G HA2 -0.345 3.623 3.960 0.013 0.000 0.225 19 G HA3 -0.345 3.623 3.960 0.013 0.000 0.225 19 G C 0.444 175.339 174.900 -0.008 0.000 1.138 19 G CA 0.649 45.744 45.100 -0.009 0.000 0.667 19 G HN 0.479 nan 8.290 nan 0.000 0.512 20 K N 0.658 121.052 120.400 -0.009 0.000 2.098 20 K HA 0.666 4.994 4.320 0.013 0.000 0.261 20 K C -0.445 176.152 176.600 -0.005 0.000 0.987 20 K CA 0.040 56.322 56.287 -0.007 0.000 0.916 20 K CB 1.769 34.263 32.500 -0.010 0.000 1.039 20 K HN 0.170 nan 8.250 nan 0.000 0.455 21 S N 0.203 115.902 115.700 -0.003 0.000 2.536 21 S HA 0.776 5.254 4.470 0.013 0.000 0.287 21 S C -1.779 172.822 174.600 0.002 0.000 1.101 21 S CA -0.553 57.648 58.200 0.000 0.000 0.950 21 S CB 1.447 64.647 63.200 0.001 0.000 1.056 21 S HN 0.671 nan 8.310 nan 0.000 0.481 22 A N 3.095 125.917 122.820 0.004 0.000 2.572 22 A HA 0.786 5.114 4.320 0.013 0.000 0.295 22 A C -1.465 176.124 177.584 0.009 0.000 1.072 22 A CA -0.724 51.317 52.037 0.006 0.000 0.691 22 A CB 1.274 20.279 19.000 0.007 0.000 1.291 22 A HN 0.633 nan 8.150 nan 0.000 0.404 23 E N 1.536 121.741 120.200 0.008 0.000 2.216 23 E HA 0.545 4.902 4.350 0.013 0.000 0.279 23 E C -0.725 175.882 176.600 0.012 0.000 0.997 23 E CA -0.357 56.048 56.400 0.009 0.000 0.817 23 E CB 1.319 31.023 29.700 0.007 0.000 1.096 23 E HN 0.545 nan 8.360 nan 0.000 0.393 24 M N 2.839 122.447 119.600 0.013 0.000 2.393 24 M HA 0.411 4.899 4.480 0.013 0.000 0.316 24 M C -2.450 173.858 176.300 0.012 0.000 1.087 24 M CA -2.847 52.462 55.300 0.015 0.000 0.937 24 M CB 1.330 33.941 32.600 0.020 0.000 1.668 24 M HN -0.079 nan 8.290 nan 0.000 0.438 25 P HA 0.203 nan 4.420 nan 0.000 0.269 25 P C -0.618 176.687 177.300 0.008 0.000 1.209 25 P CA -0.291 62.814 63.100 0.008 0.000 0.776 25 P CB 0.603 32.306 31.700 0.006 0.000 0.876 26 V N 4.644 124.562 119.914 0.006 0.000 2.417 26 V HA 0.328 4.456 4.120 0.013 0.000 0.291 26 V C 0.168 176.263 176.094 0.002 0.000 1.024 26 V CA -0.452 61.852 62.300 0.006 0.000 0.861 26 V CB 1.043 32.869 31.823 0.005 0.000 0.985 26 V HN 0.340 nan 8.190 nan 0.000 0.436 27 L N 4.656 125.881 121.223 0.003 0.000 2.325 27 L HA 0.742 5.090 4.340 0.013 0.000 0.278 27 L C 0.213 177.082 176.870 -0.002 0.000 1.023 27 L CA -0.252 54.588 54.840 -0.001 0.000 0.811 27 L CB 2.161 44.220 42.059 -0.001 0.000 1.249 27 L HN 0.756 nan 8.230 nan 0.000 0.431 28 S N 0.558 116.252 115.700 -0.009 0.000 2.566 28 S HA 0.903 5.380 4.470 0.013 0.000 0.298 28 S C -0.266 174.321 174.600 -0.022 0.000 1.083 28 S CA -0.499 57.693 58.200 -0.013 0.000 0.978 28 S CB 2.213 65.403 63.200 -0.018 0.000 1.073 28 S HN 0.740 nan 8.310 nan 0.000 0.491 29 G N 0.180 108.962 108.800 -0.030 0.000 3.209 29 G HA2 0.505 4.472 3.960 0.013 0.000 0.236 29 G HA3 0.505 4.472 3.960 0.013 0.000 0.236 29 G C 0.430 175.279 174.900 -0.084 0.000 1.329 29 G CA -0.334 44.738 45.100 -0.046 0.000 1.015 29 G HN 0.646 nan 8.290 nan 0.000 0.571 30 T N -0.425 114.058 114.554 -0.120 0.000 2.777 30 T HA 0.145 4.503 4.350 0.013 0.000 0.266 30 T C 0.680 175.226 174.700 -0.255 0.000 1.040 30 T CA 1.009 63.007 62.100 -0.171 0.000 1.141 30 T CB -0.298 68.457 68.868 -0.187 0.000 0.868 30 T HN 0.148 nan 8.240 nan 0.000 0.444 31 L N -1.652 119.353 121.223 -0.363 0.000 2.600 31 L HA 0.624 4.972 4.340 0.013 0.000 0.257 31 L C 0.081 176.803 176.870 -0.245 0.000 1.048 31 L CA -0.715 53.817 54.840 -0.513 0.000 0.869 31 L CB 2.122 43.418 42.059 -1.272 0.000 1.482 31 L HN 0.392 nan 8.230 nan 0.000 0.408 32 G N 0.873 109.685 108.800 0.019 0.000 2.707 32 G HA2 -0.055 3.913 3.960 0.013 0.000 0.686 32 G HA3 -0.055 3.913 3.960 0.013 0.000 0.686 32 G C -3.000 171.964 174.900 0.107 0.000 1.315 32 G CA -1.157 44.101 45.100 0.262 0.000 0.832 32 G HN 0.434 nan 8.290 nan 0.000 0.573 33 P HA 0.354 nan 4.420 nan 0.000 0.269 33 P C -0.163 177.158 177.300 0.036 0.000 1.215 33 P CA -0.245 62.886 63.100 0.052 0.000 0.780 33 P CB 0.410 32.137 31.700 0.044 0.000 0.898 34 D N -0.209 120.204 120.400 0.022 0.000 2.360 34 D HA 0.292 4.940 4.640 0.013 0.000 0.242 34 D C -0.261 176.049 176.300 0.018 0.000 1.184 34 D CA 0.012 54.020 54.000 0.015 0.000 0.930 34 D CB 0.496 41.302 40.800 0.009 0.000 1.161 34 D HN 0.126 nan 8.370 nan 0.000 0.447 35 V N -1.887 118.036 119.914 0.015 0.000 2.962 35 V HA 0.584 4.712 4.120 0.013 0.000 0.313 35 V C -0.263 175.840 176.094 0.015 0.000 1.099 35 V CA -1.010 61.299 62.300 0.016 0.000 0.971 35 V CB 1.733 33.565 31.823 0.016 0.000 1.028 35 V HN 0.360 nan 8.190 nan 0.000 0.430 36 I N 2.528 123.109 120.570 0.019 0.000 2.312 36 I HA 0.329 4.507 4.170 0.013 0.000 0.290 36 I C -0.277 175.853 176.117 0.022 0.000 1.008 36 I CA -0.131 61.181 61.300 0.020 0.000 1.226 36 I CB 1.217 39.232 38.000 0.023 0.000 1.371 36 I HN 0.707 nan 8.210 nan 0.000 0.468 37 D N 7.768 128.179 120.400 0.018 0.000 2.342 37 D HA 0.101 4.749 4.640 0.013 0.000 0.260 37 D C 0.675 176.991 176.300 0.027 0.000 1.278 37 D CA -0.009 54.003 54.000 0.019 0.000 0.910 37 D CB 0.720 41.528 40.800 0.014 0.000 1.079 37 D HN 0.531 nan 8.370 nan 0.000 0.496 38 I N 0.718 121.309 120.570 0.035 0.000 3.914 38 I HA 0.269 4.447 4.170 0.013 0.000 0.333 38 I C 1.390 177.539 176.117 0.054 0.000 1.449 38 I CA -0.640 60.689 61.300 0.048 0.000 1.135 38 I CB 0.244 38.281 38.000 0.063 0.000 1.073 38 I HN 0.039 nan 8.210 nan 0.000 0.401 39 R N 1.760 122.284 120.500 0.040 0.000 2.193 39 R HA -0.008 4.339 4.340 0.013 0.000 0.229 39 R C 1.282 177.610 176.300 0.048 0.000 1.110 39 R CA 1.103 57.226 56.100 0.040 0.000 0.988 39 R CB -0.065 30.249 30.300 0.024 0.000 0.871 39 R HN 0.461 nan 8.270 nan 0.000 0.458 40 K N -0.013 120.414 120.400 0.044 0.000 2.373 40 K HA 0.060 4.388 4.320 0.013 0.000 0.202 40 K C 1.184 177.813 176.600 0.050 0.000 1.025 40 K CA -0.221 56.092 56.287 0.043 0.000 1.115 40 K CB 0.398 32.915 32.500 0.029 0.000 0.858 40 K HN -0.029 nan 8.250 nan 0.000 0.525 41 L N 2.378 123.639 121.223 0.064 0.000 2.043 41 L HA -0.139 4.209 4.340 0.013 0.000 0.212 41 L C -1.219 175.684 176.870 0.055 0.000 1.075 41 L CA 2.117 56.995 54.840 0.064 0.000 0.752 41 L CB -0.679 41.433 42.059 0.088 0.000 0.891 41 L HN 0.026 nan 8.230 nan 0.000 0.432 42 P HA -0.101 nan 4.420 nan 0.000 0.216 42 P C 1.547 178.858 177.300 0.018 0.000 1.153 42 P CA 1.928 65.058 63.100 0.049 0.000 0.848 42 P CB -0.172 31.631 31.700 0.171 0.000 0.787 43 A N -0.436 122.406 122.820 0.036 0.000 1.898 43 A HA -0.242 4.086 4.320 0.013 0.000 0.216 43 A C 2.205 179.795 177.584 0.009 0.000 1.181 43 A CA 1.604 53.653 52.037 0.021 0.000 0.620 43 A CB -1.241 17.774 19.000 0.026 0.000 0.819 43 A HN 0.186 nan 8.150 nan 0.000 0.442 44 Q N -0.995 118.812 119.800 0.012 0.000 2.049 44 Q HA 0.121 4.468 4.340 0.013 0.000 0.198 44 Q C 1.301 177.299 176.000 -0.004 0.000 0.971 44 Q CA 1.283 57.090 55.803 0.006 0.000 0.833 44 Q CB -0.040 28.706 28.738 0.012 0.000 0.896 44 Q HN 0.624 nan 8.270 nan 0.000 0.434 45 L N -2.003 119.214 121.223 -0.010 0.000 3.086 45 L HA 0.355 4.703 4.340 0.013 0.000 0.274 45 L C 0.741 177.579 176.870 -0.052 0.000 1.184 45 L CA 0.116 54.942 54.840 -0.024 0.000 1.002 45 L CB 0.986 43.036 42.059 -0.015 0.000 1.383 45 L HN 0.355 nan 8.230 nan 0.000 0.582 46 G N 1.613 110.370 108.800 -0.070 0.000 2.168 46 G HA2 -0.247 3.720 3.960 0.013 0.000 0.257 46 G HA3 -0.247 3.720 3.960 0.013 0.000 0.257 46 G C 0.132 174.894 174.900 -0.229 0.000 0.997 46 G CA 0.494 45.519 45.100 -0.126 0.000 0.708 46 G HN 0.324 nan 8.290 nan 0.000 0.520 47 V N -3.898 115.881 119.914 -0.225 0.000 3.158 47 V HA 0.959 5.087 4.120 0.013 0.000 0.311 47 V C 0.011 175.947 176.094 -0.263 0.000 1.181 47 V CA -2.062 60.057 62.300 -0.301 0.000 1.054 47 V CB 1.864 33.618 31.823 -0.115 0.000 1.085 47 V HN 0.293 nan 8.190 nan 0.000 0.446 48 F N -0.262 119.719 119.950 0.051 0.000 2.639 48 F HA 0.774 5.309 4.527 0.013 0.000 0.339 48 F C 0.880 176.730 175.800 0.084 0.000 1.071 48 F CA -0.575 57.465 58.000 0.066 0.000 0.994 48 F CB 2.333 41.383 39.000 0.082 0.000 1.341 48 F HN 0.822 nan 8.300 nan 0.000 0.498 49 T N -1.664 113.079 114.554 0.314 0.000 2.881 49 T HA 0.490 4.848 4.350 0.013 0.000 0.278 49 T C -1.200 173.674 174.700 0.291 0.000 0.982 49 T CA -0.483 61.752 62.100 0.225 0.000 0.989 49 T CB 1.682 70.639 68.868 0.149 0.000 1.058 49 T HN 0.395 nan 8.240 nan 0.000 0.529 50 F N 1.161 121.156 119.950 0.074 0.000 2.499 50 F HA 0.550 5.085 4.527 0.013 0.000 0.333 50 F C -1.065 174.741 175.800 0.010 0.000 1.138 50 F CA -1.213 56.813 58.000 0.043 0.000 0.945 50 F CB 1.614 40.636 39.000 0.037 0.000 1.181 50 F HN 0.675 nan 8.300 nan 0.000 0.435 51 D N 7.894 128.001 120.400 -0.489 0.000 2.846 51 D HA 0.266 4.914 4.640 0.013 0.000 0.279 51 D C -2.765 173.186 176.300 -0.581 0.000 1.222 51 D CA -1.501 52.241 54.000 -0.429 0.000 0.769 51 D CB 0.873 41.586 40.800 -0.146 0.000 1.299 51 D HN 0.163 nan 8.370 nan 0.000 0.537 52 P HA 0.252 nan 4.420 nan 0.000 0.264 52 P C 1.035 178.074 177.300 -0.436 0.000 1.193 52 P CA 0.661 63.382 63.100 -0.631 0.000 0.763 52 P CB 1.283 32.654 31.700 -0.548 0.000 0.810 53 G N 2.870 111.394 108.800 -0.460 0.000 2.234 53 G HA2 -0.330 3.637 3.960 0.013 0.000 0.235 53 G HA3 -0.330 3.637 3.960 0.013 0.000 0.235 53 G C 0.471 175.325 174.900 -0.076 0.000 0.997 53 G CA 0.148 45.114 45.100 -0.225 0.000 0.623 53 G HN 0.458 nan 8.290 nan 0.000 0.514 54 Y N -1.270 118.964 120.300 -0.110 0.000 4.705 54 Y HA -0.307 4.251 4.550 0.013 0.000 0.226 54 Y C 2.284 178.144 175.900 -0.066 0.000 1.039 54 Y CA 0.998 59.046 58.100 -0.086 0.000 1.968 54 Y CB -1.682 36.736 38.460 -0.070 0.000 1.614 54 Y HN 0.881 nan 8.280 nan 0.000 0.619 55 G N -0.046 108.786 108.800 0.053 0.000 2.535 55 G HA2 -0.093 3.875 3.960 0.013 0.000 0.218 55 G HA3 -0.093 3.875 3.960 0.013 0.000 0.218 55 G C 1.022 175.934 174.900 0.020 0.000 1.122 55 G CA 1.254 46.369 45.100 0.026 0.000 0.769 55 G HN 0.473 nan 8.290 nan 0.000 0.549 56 E N -0.371 119.843 120.200 0.022 0.000 2.603 56 E HA 0.206 4.563 4.350 0.013 0.000 0.211 56 E C -0.116 176.504 176.600 0.033 0.000 0.995 56 E CA 0.015 56.427 56.400 0.021 0.000 0.990 56 E CB 1.039 30.746 29.700 0.012 0.000 1.036 56 E HN 0.085 nan 8.360 nan 0.000 0.475 57 T N 0.940 115.524 114.554 0.051 0.000 2.809 57 T HA 0.637 4.995 4.350 0.013 0.000 0.284 57 T C -0.383 174.330 174.700 0.022 0.000 0.992 57 T CA -0.754 61.377 62.100 0.052 0.000 0.957 57 T CB 1.473 70.402 68.868 0.102 0.000 0.942 57 T HN 0.097 nan 8.240 nan 0.000 0.439 58 A N 2.235 125.061 122.820 0.010 0.000 2.354 58 A HA 0.661 4.989 4.320 0.013 0.000 0.281 58 A C 1.336 178.906 177.584 -0.024 0.000 1.174 58 A CA -0.462 51.571 52.037 -0.006 0.000 0.828 58 A CB 0.119 19.121 19.000 0.003 0.000 1.099 58 A HN 1.010 nan 8.150 nan 0.000 0.516 59 A N 1.887 124.676 122.820 -0.051 0.000 2.132 59 A HA 0.378 4.706 4.320 0.013 0.000 0.213 59 A C 1.007 178.557 177.584 -0.057 0.000 1.154 59 A CA 1.214 53.203 52.037 -0.080 0.000 0.753 59 A CB -0.888 18.029 19.000 -0.139 0.000 0.826 59 A HN 1.929 nan 8.150 nan 0.000 0.469 60 C N -3.225 116.052 119.300 -0.037 0.000 3.259 60 C HA 0.595 5.063 4.460 0.013 0.000 0.344 60 C C -1.267 173.713 174.990 -0.016 0.000 1.401 60 C CA -1.538 57.462 59.018 -0.029 0.000 1.219 60 C CB 0.595 28.315 27.740 -0.032 0.000 1.521 60 C HN 0.218 nan 8.230 nan 0.000 0.455 61 N N 0.889 119.580 118.700 -0.016 0.000 2.466 61 N HA 0.783 5.531 4.740 0.013 0.000 0.294 61 N C -0.830 174.676 175.510 -0.007 0.000 1.129 61 N CA 0.133 53.178 53.050 -0.009 0.000 0.931 61 N CB 1.906 40.384 38.487 -0.015 0.000 1.193 61 N HN 0.940 nan 8.380 nan 0.000 0.500 62 S N -0.026 115.676 115.700 0.005 0.000 2.537 62 S HA 0.372 4.849 4.470 0.013 0.000 0.271 62 S C -0.401 174.210 174.600 0.018 0.000 1.148 62 S CA -0.617 57.589 58.200 0.010 0.000 0.868 62 S CB 1.004 64.217 63.200 0.022 0.000 1.115 62 S HN 0.515 nan 8.310 nan 0.000 0.461 63 K N 2.740 123.148 120.400 0.013 0.000 2.402 63 K HA 0.380 4.708 4.320 0.013 0.000 0.204 63 K C 1.128 177.749 176.600 0.034 0.000 1.056 63 K CA 0.074 56.369 56.287 0.013 0.000 1.069 63 K CB 0.228 32.725 32.500 -0.005 0.000 0.888 63 K HN 0.539 nan 8.250 nan 0.000 0.546 64 I N 0.502 121.099 120.570 0.045 0.000 2.162 64 I HA -0.103 4.075 4.170 0.013 0.000 0.238 64 I C 0.599 176.793 176.117 0.128 0.000 1.076 64 I CA 1.062 62.402 61.300 0.067 0.000 1.353 64 I CB 0.158 38.189 38.000 0.052 0.000 1.063 64 I HN -0.076 nan 8.210 nan 0.000 0.408 65 T N 0.511 115.148 114.554 0.138 0.000 2.893 65 T HA 0.442 4.800 4.350 0.013 0.000 0.293 65 T C -1.316 173.465 174.700 0.135 0.000 1.027 65 T CA -0.290 61.919 62.100 0.183 0.000 0.988 65 T CB 2.405 71.409 68.868 0.227 0.000 1.043 65 T HN -0.026 nan 8.240 nan 0.000 0.461 66 F N 3.198 123.124 119.950 -0.040 0.000 2.520 66 F HA 0.800 5.334 4.527 0.013 0.000 0.322 66 F C -1.584 174.152 175.800 -0.107 0.000 1.103 66 F CA -1.340 56.618 58.000 -0.071 0.000 0.926 66 F CB 0.843 39.808 39.000 -0.059 0.000 1.154 66 F HN 0.442 nan 8.300 nan 0.000 0.453 67 I N 5.142 124.987 120.570 -1.209 0.000 2.498 67 I HA 0.267 4.445 4.170 0.013 0.000 0.290 67 I C -1.342 173.996 176.117 -1.298 0.000 1.032 67 I CA -0.736 59.972 61.300 -0.987 0.000 1.073 67 I CB 1.943 39.503 38.000 -0.734 0.000 1.251 67 I HN 0.466 nan 8.210 nan 0.000 0.426 68 D N 4.898 124.848 120.400 -0.750 0.000 2.460 68 D HA 0.241 4.889 4.640 0.013 0.000 0.232 68 D C 0.993 177.200 176.300 -0.156 0.000 1.079 68 D CA -0.307 53.481 54.000 -0.354 0.000 0.864 68 D CB 1.951 42.766 40.800 0.025 0.000 1.048 68 D HN 0.748 nan 8.370 nan 0.000 0.523 69 G N 3.316 112.006 108.800 -0.184 0.000 2.440 69 G HA2 -0.263 3.705 3.960 0.013 0.000 0.218 69 G HA3 -0.263 3.705 3.960 0.013 0.000 0.218 69 G C 1.112 176.039 174.900 0.045 0.000 1.154 69 G CA 0.465 45.515 45.100 -0.082 0.000 0.767 69 G HN 0.456 nan 8.290 nan 0.000 0.552 70 D N 0.478 120.888 120.400 0.016 0.000 2.178 70 D HA -0.011 4.637 4.640 0.013 0.000 0.202 70 D C 2.354 178.661 176.300 0.012 0.000 0.974 70 D CA 0.816 54.828 54.000 0.021 0.000 0.841 70 D CB -0.035 40.779 40.800 0.025 0.000 0.953 70 D HN 0.337 nan 8.370 nan 0.000 0.478 71 K N -0.507 119.910 120.400 0.027 0.000 2.379 71 K HA 0.198 4.526 4.320 0.013 0.000 0.194 71 K C 0.946 177.554 176.600 0.014 0.000 1.031 71 K CA 0.463 56.764 56.287 0.024 0.000 1.037 71 K CB 0.817 33.345 32.500 0.047 0.000 0.824 71 K HN 0.064 nan 8.250 nan 0.000 0.516 72 G N 1.902 110.735 108.800 0.054 0.000 2.256 72 G HA2 -0.211 3.757 3.960 0.013 0.000 0.272 72 G HA3 -0.211 3.757 3.960 0.013 0.000 0.272 72 G C -0.229 174.689 174.900 0.030 0.000 1.076 72 G CA -0.134 44.977 45.100 0.018 0.000 0.882 72 G HN 0.104 nan 8.290 nan 0.000 0.497 73 V N 0.413 120.385 119.914 0.096 0.000 2.483 73 V HA 0.803 4.930 4.120 0.013 0.000 0.295 73 V C 0.089 176.212 176.094 0.049 0.000 1.035 73 V CA -0.815 61.524 62.300 0.064 0.000 0.896 73 V CB 1.819 33.700 31.823 0.097 0.000 0.986 73 V HN 0.615 nan 8.190 nan 0.000 0.447 74 L N 6.638 127.876 121.223 0.024 0.000 2.439 74 L HA 0.683 5.031 4.340 0.013 0.000 0.270 74 L C -1.220 175.584 176.870 -0.110 0.000 0.972 74 L CA 0.071 54.883 54.840 -0.046 0.000 0.836 74 L CB 1.492 43.564 42.059 0.022 0.000 1.255 74 L HN 0.540 nan 8.230 nan 0.000 0.404 75 L N 4.471 125.631 121.223 -0.104 0.000 2.362 75 L HA 0.602 4.950 4.340 0.013 0.000 0.271 75 L C -0.974 175.828 176.870 -0.112 0.000 1.002 75 L CA -0.905 53.897 54.840 -0.064 0.000 0.818 75 L CB 2.000 44.112 42.059 0.089 0.000 1.298 75 L HN 0.511 nan 8.230 nan 0.000 0.420 76 H N 4.347 123.488 119.070 0.118 0.000 2.708 76 H HA 0.374 4.938 4.556 0.013 0.000 0.320 76 H C -0.285 175.122 175.328 0.132 0.000 0.991 76 H CA -0.637 55.475 56.048 0.106 0.000 1.243 76 H CB 1.510 31.326 29.762 0.091 0.000 1.446 76 H HN 0.457 nan 8.280 nan 0.000 0.502 77 R N 2.000 122.615 120.500 0.193 0.000 3.516 77 R HA -0.211 4.137 4.340 0.013 0.000 0.271 77 R C 1.120 177.385 176.300 -0.058 0.000 1.098 77 R CA 0.893 57.052 56.100 0.099 0.000 0.732 77 R CB -2.334 28.068 30.300 0.169 0.000 1.152 77 R HN 1.170 nan 8.270 nan 0.000 0.455 78 G N -1.841 106.919 108.800 -0.068 0.000 2.268 78 G HA2 -0.388 3.580 3.960 0.013 0.000 0.240 78 G HA3 -0.388 3.580 3.960 0.013 0.000 0.240 78 G C -0.071 174.682 174.900 -0.244 0.000 1.010 78 G CA 0.367 45.340 45.100 -0.212 0.000 0.618 78 G HN 0.338 nan 8.290 nan 0.000 0.516 79 Y N 2.140 122.457 120.300 0.028 0.000 2.359 79 Y HA 0.497 5.055 4.550 0.014 0.000 0.334 79 Y C -1.850 174.049 175.900 -0.002 0.000 1.058 79 Y CA -2.262 55.847 58.100 0.016 0.000 1.244 79 Y CB 0.830 39.306 38.460 0.026 0.000 1.187 79 Y HN -0.004 nan 8.280 nan 0.000 0.510 80 P HA -0.053 nan 4.420 nan 0.000 0.265 80 P C 0.849 178.172 177.300 0.037 0.000 1.193 80 P CA 0.028 63.158 63.100 0.050 0.000 0.765 80 P CB 0.767 32.492 31.700 0.042 0.000 0.823 81 I N 4.422 124.976 120.570 -0.026 0.000 2.264 81 I HA -0.289 3.889 4.170 0.013 0.000 0.248 81 I C 1.920 178.044 176.117 0.012 0.000 1.111 81 I CA 1.859 63.151 61.300 -0.012 0.000 1.382 81 I CB -0.972 36.999 38.000 -0.049 0.000 1.060 81 I HN 0.407 nan 8.210 nan 0.000 0.418 82 A N -0.468 122.350 122.820 -0.003 0.000 1.933 82 A HA -0.261 4.067 4.320 0.013 0.000 0.218 82 A C 2.229 179.814 177.584 0.003 0.000 1.175 82 A CA 1.873 53.906 52.037 -0.007 0.000 0.628 82 A CB -0.681 18.307 19.000 -0.020 0.000 0.814 82 A HN 0.649 nan 8.150 nan 0.000 0.444 83 Q N -0.534 119.276 119.800 0.016 0.000 2.079 83 Q HA -0.058 4.290 4.340 0.013 0.000 0.200 83 Q C 2.114 178.113 176.000 -0.002 0.000 0.974 83 Q CA 1.282 57.093 55.803 0.014 0.000 0.840 83 Q CB -0.292 28.472 28.738 0.043 0.000 0.898 83 Q HN 0.686 nan 8.270 nan 0.000 0.430 84 L N 0.120 121.351 121.223 0.013 0.000 2.027 84 L HA -0.132 4.216 4.340 0.013 0.000 0.206 84 L C 2.535 179.406 176.870 0.002 0.000 1.074 84 L CA 0.967 55.803 54.840 -0.007 0.000 0.745 84 L CB -0.624 41.460 42.059 0.041 0.000 0.898 84 L HN 0.181 nan 8.230 nan 0.000 0.433 85 A N -0.211 122.622 122.820 0.022 0.000 1.972 85 A HA -0.207 4.121 4.320 0.013 0.000 0.219 85 A C 2.114 179.707 177.584 0.016 0.000 1.169 85 A CA 1.662 53.716 52.037 0.028 0.000 0.635 85 A CB -0.346 18.669 19.000 0.024 0.000 0.810 85 A HN 0.469 nan 8.150 nan 0.000 0.446 86 E N -0.930 119.271 120.200 0.001 0.000 2.318 86 E HA 0.002 4.360 4.350 0.013 0.000 0.193 86 E C 1.220 177.812 176.600 -0.013 0.000 0.998 86 E CA 0.583 56.980 56.400 -0.005 0.000 0.859 86 E CB 0.100 29.794 29.700 -0.011 0.000 0.812 86 E HN 0.608 nan 8.360 nan 0.000 0.492 87 N N -0.280 118.405 118.700 -0.025 0.000 2.445 87 N HA 0.120 4.868 4.740 0.013 0.000 0.204 87 N C 0.160 175.635 175.510 -0.059 0.000 1.098 87 N CA 0.153 53.176 53.050 -0.044 0.000 0.859 87 N CB 0.811 39.262 38.487 -0.060 0.000 1.249 87 N HN -0.055 nan 8.380 nan 0.000 0.462 88 A N 1.403 124.186 122.820 -0.061 0.000 2.286 88 A HA 0.525 4.853 4.320 0.013 0.000 0.286 88 A C 0.542 178.115 177.584 -0.019 0.000 1.097 88 A CA -0.340 51.651 52.037 -0.076 0.000 0.821 88 A CB 0.529 19.464 19.000 -0.108 0.000 1.076 88 A HN 0.204 nan 8.150 nan 0.000 0.490 89 S N -0.124 115.567 115.700 -0.014 0.000 2.632 89 S HA 0.291 4.769 4.470 0.013 0.000 0.271 89 S C 0.681 175.355 174.600 0.123 0.000 1.260 89 S CA -0.126 58.128 58.200 0.089 0.000 1.010 89 S CB 0.341 63.619 63.200 0.129 0.000 0.965 89 S HN 0.722 nan 8.310 nan 0.000 0.534 90 Y N 1.724 122.069 120.300 0.075 0.000 2.165 90 Y HA -0.146 4.411 4.550 0.012 0.000 0.286 90 Y C 2.132 178.038 175.900 0.011 0.000 1.155 90 Y CA 2.340 60.461 58.100 0.036 0.000 1.164 90 Y CB -0.460 38.034 38.460 0.057 0.000 0.978 90 Y HN 0.854 nan 8.280 nan 0.000 0.513 91 E N 0.078 120.408 120.200 0.216 0.000 2.153 91 E HA -0.206 4.152 4.350 0.013 0.000 0.194 91 E C 2.016 178.709 176.600 0.155 0.000 0.988 91 E CA 1.664 58.197 56.400 0.222 0.000 0.811 91 E CB -0.159 29.733 29.700 0.320 0.000 0.746 91 E HN 0.599 nan 8.360 nan 0.000 0.466 92 E N -0.100 120.197 120.200 0.161 0.000 2.106 92 E HA -0.131 4.227 4.350 0.013 0.000 0.192 92 E C 2.001 178.533 176.600 -0.113 0.000 0.984 92 E CA 1.019 57.418 56.400 -0.001 0.000 0.806 92 E CB 0.113 29.738 29.700 -0.124 0.000 0.750 92 E HN 0.092 nan 8.360 nan 0.000 0.458 93 V N 1.319 121.130 119.914 -0.173 0.000 2.453 93 V HA -0.218 3.909 4.120 0.013 0.000 0.247 93 V C 2.160 178.083 176.094 -0.284 0.000 1.048 93 V CA 1.259 63.416 62.300 -0.239 0.000 1.049 93 V CB -0.321 31.313 31.823 -0.315 0.000 0.672 93 V HN 0.266 nan 8.190 nan 0.000 0.457 94 I N -0.880 119.490 120.570 -0.333 0.000 2.179 94 I HA -0.292 3.886 4.170 0.013 0.000 0.242 94 I C 2.448 178.460 176.117 -0.175 0.000 1.088 94 I CA 2.093 63.257 61.300 -0.227 0.000 1.357 94 I CB -0.479 37.481 38.000 -0.067 0.000 1.051 94 I HN 0.344 nan 8.210 nan 0.000 0.409 95 Y N 1.411 121.393 120.300 -0.530 0.000 2.181 95 Y HA -0.287 4.272 4.550 0.015 0.000 0.288 95 Y C 2.342 178.035 175.900 -0.346 0.000 1.146 95 Y CA 1.593 59.228 58.100 -0.775 0.000 1.164 95 Y CB -0.289 37.547 38.460 -1.040 0.000 0.982 95 Y HN 0.063 nan 8.280 nan 0.000 0.515 96 L N 0.079 121.302 121.223 -0.000 0.000 1.989 96 L HA -0.221 4.127 4.340 0.013 0.000 0.211 96 L C 2.170 179.014 176.870 -0.042 0.000 1.071 96 L CA 1.891 56.746 54.840 0.025 0.000 0.749 96 L CB -0.946 41.117 42.059 0.007 0.000 0.890 96 L HN 0.340 nan 8.230 nan 0.000 0.431 97 L N -1.440 119.723 121.223 -0.101 0.000 2.046 97 L HA -0.199 4.149 4.340 0.013 0.000 0.208 97 L C 2.441 179.259 176.870 -0.087 0.000 1.077 97 L CA 0.926 55.706 54.840 -0.101 0.000 0.747 97 L CB -0.578 41.381 42.059 -0.168 0.000 0.896 97 L HN 0.348 nan 8.230 nan 0.000 0.432 98 L N -0.228 120.923 121.223 -0.119 0.000 2.072 98 L HA -0.102 4.246 4.340 0.013 0.000 0.205 98 L C 2.033 178.811 176.870 -0.154 0.000 1.079 98 L CA 1.786 56.562 54.840 -0.106 0.000 0.752 98 L CB -0.458 41.553 42.059 -0.078 0.000 0.906 98 L HN 0.271 nan 8.230 nan 0.000 0.436 99 N N -1.274 117.265 118.700 -0.268 0.000 2.368 99 N HA 0.189 4.937 4.740 0.013 0.000 0.178 99 N C 1.385 176.823 175.510 -0.120 0.000 1.076 99 N CA 0.979 53.867 53.050 -0.269 0.000 0.889 99 N CB 0.876 39.003 38.487 -0.600 0.000 1.040 99 N HN 0.421 nan 8.380 nan 0.000 0.463 100 G N 0.107 108.873 108.800 -0.056 0.000 2.253 100 G HA2 -0.170 3.798 3.960 0.013 0.000 0.209 100 G HA3 -0.170 3.798 3.960 0.013 0.000 0.209 100 G C -0.146 174.808 174.900 0.091 0.000 0.997 100 G CA -0.212 44.899 45.100 0.018 0.000 0.640 100 G HN 0.243 nan 8.290 nan 0.000 0.496 101 E N -0.413 119.869 120.200 0.137 0.000 2.416 101 E HA 0.618 4.976 4.350 0.013 0.000 0.273 101 E C -0.259 176.464 176.600 0.205 0.000 0.935 101 E CA -0.848 55.670 56.400 0.195 0.000 0.784 101 E CB 1.622 31.419 29.700 0.162 0.000 1.301 101 E HN 0.228 nan 8.360 nan 0.000 0.454 102 L N 3.079 124.354 121.223 0.088 0.000 2.426 102 L HA 0.230 4.578 4.340 0.013 0.000 0.271 102 L C -1.822 174.948 176.870 -0.167 0.000 1.169 102 L CA -1.406 53.380 54.840 -0.091 0.000 0.836 102 L CB 0.287 42.206 42.059 -0.234 0.000 1.112 102 L HN 0.145 nan 8.230 nan 0.000 0.465 103 P HA 0.124 nan 4.420 nan 0.000 0.279 103 P C -1.303 175.800 177.300 -0.328 0.000 1.239 103 P CA -0.630 62.053 63.100 -0.695 0.000 0.789 103 P CB 0.904 31.779 31.700 -1.375 0.000 0.933 104 N N 1.674 120.251 118.700 -0.206 0.000 2.364 104 N HA 0.065 4.813 4.740 0.013 0.000 0.264 104 N C 1.120 176.580 175.510 -0.083 0.000 1.263 104 N CA -0.481 52.500 53.050 -0.116 0.000 0.959 104 N CB 0.374 38.827 38.487 -0.056 0.000 1.204 104 N HN 0.339 nan 8.380 nan 0.000 0.550 105 K N -0.828 119.545 120.400 -0.046 0.000 2.074 105 K HA -0.190 4.138 4.320 0.013 0.000 0.209 105 K C 1.704 178.342 176.600 0.063 0.000 1.048 105 K CA 1.632 57.925 56.287 0.010 0.000 0.926 105 K CB -0.592 31.909 32.500 0.001 0.000 0.713 105 K HN 0.634 nan 8.250 nan 0.000 0.444 106 A N 0.902 123.744 122.820 0.037 0.000 1.902 106 A HA -0.202 4.125 4.320 0.013 0.000 0.217 106 A C 2.014 179.637 177.584 0.065 0.000 1.181 106 A CA 1.519 53.587 52.037 0.051 0.000 0.623 106 A CB -0.488 18.536 19.000 0.040 0.000 0.818 106 A HN 0.481 nan 8.150 nan 0.000 0.443 107 Q N -2.171 117.650 119.800 0.035 0.000 2.119 107 Q HA -0.176 4.172 4.340 0.013 0.000 0.201 107 Q C 1.993 178.015 176.000 0.037 0.000 0.972 107 Q CA 1.695 57.523 55.803 0.041 0.000 0.847 107 Q CB -0.321 28.376 28.738 -0.069 0.000 0.903 107 Q HN 0.813 nan 8.270 nan 0.000 0.433 108 Y N 1.880 122.087 120.300 -0.156 0.000 2.145 108 Y HA -0.250 4.305 4.550 0.008 0.000 0.286 108 Y C 1.645 177.594 175.900 0.081 0.000 1.145 108 Y CA 1.738 59.780 58.100 -0.096 0.000 1.148 108 Y CB -0.056 38.325 38.460 -0.132 0.000 0.981 108 Y HN 0.099 nan 8.280 nan 0.000 0.507 109 D N -1.064 119.399 120.400 0.104 0.000 2.144 109 D HA -0.149 4.499 4.640 0.013 0.000 0.199 109 D C 2.128 178.445 176.300 0.029 0.000 0.984 109 D CA 1.906 55.932 54.000 0.043 0.000 0.834 109 D CB -0.466 40.386 40.800 0.086 0.000 0.955 109 D HN 0.350 nan 8.370 nan 0.000 0.465 110 T N 0.390 114.991 114.554 0.079 0.000 2.777 110 T HA -0.124 4.233 4.350 0.013 0.000 0.266 110 T C 1.688 176.455 174.700 0.113 0.000 1.040 110 T CA 0.531 62.688 62.100 0.094 0.000 1.141 110 T CB -0.400 68.543 68.868 0.126 0.000 0.868 110 T HN 0.098 nan 8.240 nan 0.000 0.444 111 F N 2.532 122.486 119.950 0.006 0.000 2.069 111 F HA -0.198 4.335 4.527 0.010 0.000 0.298 111 F C 2.712 178.475 175.800 -0.062 0.000 1.113 111 F CA 1.961 59.974 58.000 0.022 0.000 1.214 111 F CB -0.838 38.229 39.000 0.112 0.000 0.978 111 F HN 0.228 nan 8.300 nan 0.000 0.474 112 T N -1.800 112.703 114.554 -0.085 0.000 2.915 112 T HA -0.149 4.209 4.350 0.013 0.000 0.269 112 T C 1.797 176.424 174.700 -0.121 0.000 1.071 112 T CA 1.345 63.339 62.100 -0.176 0.000 1.132 112 T CB -0.621 68.100 68.868 -0.246 0.000 0.878 112 T HN 0.215 nan 8.240 nan 0.000 0.479 113 N N 1.298 119.952 118.700 -0.076 0.000 2.142 113 N HA -0.037 4.711 4.740 0.013 0.000 0.186 113 N C 2.084 177.564 175.510 -0.050 0.000 1.023 113 N CA 1.679 54.704 53.050 -0.041 0.000 0.852 113 N CB -0.988 37.493 38.487 -0.010 0.000 0.998 113 N HN 0.458 nan 8.380 nan 0.000 0.424 114 T N 1.997 116.510 114.554 -0.068 0.000 2.746 114 T HA -0.016 4.341 4.350 0.013 0.000 0.267 114 T C 2.094 176.794 174.700 -0.000 0.000 1.039 114 T CA 0.664 62.750 62.100 -0.023 0.000 1.142 114 T CB -0.225 68.605 68.868 -0.063 0.000 0.866 114 T HN 0.136 nan 8.240 nan 0.000 0.444 115 L N 1.143 122.269 121.223 -0.162 0.000 2.017 115 L HA -0.129 4.219 4.340 0.013 0.000 0.208 115 L C 3.105 179.976 176.870 0.003 0.000 1.073 115 L CA 1.815 56.597 54.840 -0.096 0.000 0.745 115 L CB -1.254 40.706 42.059 -0.165 0.000 0.894 115 L HN 0.449 nan 8.230 nan 0.000 0.432 116 T N -3.782 110.761 114.554 -0.017 0.000 2.929 116 T HA -0.182 4.176 4.350 0.013 0.000 0.271 116 T C 1.451 176.126 174.700 -0.043 0.000 1.085 116 T CA 1.596 63.692 62.100 -0.007 0.000 1.125 116 T CB -0.494 68.373 68.868 -0.003 0.000 0.874 116 T HN 0.197 nan 8.240 nan 0.000 0.494 117 N N 0.489 119.136 118.700 -0.089 0.000 2.521 117 N HA 0.020 4.767 4.740 0.013 0.000 0.188 117 N C 1.011 176.231 175.510 -0.483 0.000 1.146 117 N CA 0.428 53.329 53.050 -0.248 0.000 0.893 117 N CB 0.016 38.328 38.487 -0.291 0.000 0.975 117 N HN 0.564 nan 8.380 nan 0.000 0.451 118 H N -2.666 116.392 119.070 -0.020 0.000 3.078 118 H HA 0.150 4.713 4.556 0.013 0.000 0.263 118 H C 1.225 176.539 175.328 -0.023 0.000 1.177 118 H CA 0.526 56.566 56.048 -0.015 0.000 1.128 118 H CB 0.386 30.127 29.762 -0.035 0.000 1.623 118 H HN 0.278 nan 8.280 nan 0.000 0.592 119 T N -0.894 113.682 114.554 0.036 0.000 2.915 119 T HA 0.022 4.380 4.350 0.013 0.000 0.269 119 T C 1.103 175.771 174.700 -0.053 0.000 1.071 119 T CA 0.243 62.335 62.100 -0.013 0.000 1.132 119 T CB -0.071 68.783 68.868 -0.022 0.000 0.878 119 T HN 0.040 nan 8.240 nan 0.000 0.479 120 L N 1.737 122.953 121.223 -0.012 0.000 2.380 120 L HA 0.407 4.755 4.340 0.013 0.000 0.273 120 L C 0.156 177.010 176.870 -0.026 0.000 1.138 120 L CA -0.662 54.178 54.840 0.000 0.000 0.832 120 L CB 0.793 42.893 42.059 0.069 0.000 1.124 120 L HN 0.183 nan 8.230 nan 0.000 0.454 121 L N 2.304 123.462 121.223 -0.108 0.000 2.360 121 L HA 0.353 4.701 4.340 0.013 0.000 0.271 121 L C 0.414 177.308 176.870 0.040 0.000 1.057 121 L CA -0.834 53.950 54.840 -0.092 0.000 0.803 121 L CB 0.809 42.694 42.059 -0.289 0.000 1.207 121 L HN 0.512 nan 8.230 nan 0.000 0.445 122 H N 2.483 121.487 119.070 -0.110 0.000 2.886 122 H HA -0.012 4.552 4.556 0.013 0.000 0.329 122 H C 0.588 175.926 175.328 0.017 0.000 1.044 122 H CA 0.189 56.179 56.048 -0.097 0.000 1.456 122 H CB 1.212 30.752 29.762 -0.370 0.000 1.464 122 H HN 0.605 nan 8.280 nan 0.000 0.573 123 E N 3.746 124.018 120.200 0.120 0.000 2.209 123 E HA -0.245 4.113 4.350 0.013 0.000 0.196 123 E C 1.739 178.531 176.600 0.320 0.000 0.993 123 E CA 0.882 57.438 56.400 0.261 0.000 0.819 123 E CB 0.082 29.877 29.700 0.159 0.000 0.745 123 E HN 0.723 nan 8.360 nan 0.000 0.477 124 Q N 0.484 120.562 119.800 0.463 0.000 2.291 124 Q HA -0.090 4.257 4.340 0.013 0.000 0.206 124 Q C 2.034 178.104 176.000 0.116 0.000 0.976 124 Q CA 0.743 56.712 55.803 0.278 0.000 0.875 124 Q CB -0.162 28.763 28.738 0.311 0.000 0.927 124 Q HN 0.282 nan 8.270 nan 0.000 0.450 125 I N 0.049 120.730 120.570 0.185 0.000 2.423 125 I HA -0.300 3.877 4.170 0.013 0.000 0.254 125 I C 2.205 178.638 176.117 0.526 0.000 1.151 125 I CA 0.946 62.433 61.300 0.310 0.000 1.421 125 I CB -0.195 38.001 38.000 0.327 0.000 1.079 125 I HN 0.205 nan 8.210 nan 0.000 0.431 126 R N 0.654 121.472 120.500 0.530 0.000 2.127 126 R HA -0.173 4.175 4.340 0.013 0.000 0.238 126 R C 1.957 178.521 176.300 0.440 0.000 1.134 126 R CA 1.396 57.854 56.100 0.597 0.000 0.975 126 R CB -0.412 30.081 30.300 0.323 0.000 0.865 126 R HN 0.480 nan 8.270 nan 0.000 0.447 127 N N 0.212 119.022 118.700 0.182 0.000 2.244 127 N HA -0.139 4.609 4.740 0.013 0.000 0.183 127 N C 1.606 177.150 175.510 0.057 0.000 1.016 127 N CA 1.162 54.243 53.050 0.053 0.000 0.866 127 N CB -0.275 38.158 38.487 -0.090 0.000 0.980 127 N HN 0.217 nan 8.380 nan 0.000 0.430 128 F N 0.502 120.518 119.950 0.111 0.000 2.095 128 F HA -0.162 4.373 4.527 0.013 0.000 0.298 128 F C 1.928 177.672 175.800 -0.094 0.000 1.104 128 F CA 0.801 58.766 58.000 -0.058 0.000 1.232 128 F CB -0.448 38.455 39.000 -0.162 0.000 0.987 128 F HN -0.064 nan 8.300 nan 0.000 0.475 129 F N 0.315 120.438 119.950 0.288 0.000 2.202 129 F HA -0.225 4.310 4.527 0.013 0.000 0.301 129 F C 2.011 177.646 175.800 -0.275 0.000 1.082 129 F CA 1.032 59.036 58.000 0.007 0.000 1.313 129 F CB -0.827 38.138 39.000 -0.058 0.000 1.024 129 F HN -0.040 nan 8.300 nan 0.000 0.495 130 N N 0.207 118.987 118.700 0.132 0.000 2.573 130 N HA -0.064 4.684 4.740 0.013 0.000 0.187 130 N C 2.055 177.628 175.510 0.104 0.000 1.107 130 N CA 0.965 54.126 53.050 0.186 0.000 0.918 130 N CB -0.605 37.984 38.487 0.171 0.000 0.966 130 N HN 0.358 nan 8.380 nan 0.000 0.448 131 G N -0.905 107.867 108.800 -0.047 0.000 2.712 131 G HA2 0.010 3.978 3.960 0.013 0.000 0.212 131 G HA3 0.010 3.978 3.960 0.013 0.000 0.212 131 G C 0.217 174.958 174.900 -0.265 0.000 1.142 131 G CA -0.109 44.873 45.100 -0.195 0.000 0.789 131 G HN 0.109 nan 8.290 nan 0.000 0.535 132 F N 0.332 120.317 119.950 0.059 0.000 2.399 132 F HA 0.544 5.078 4.527 0.013 0.000 0.328 132 F C 1.035 177.011 175.800 0.293 0.000 1.084 132 F CA -1.062 57.019 58.000 0.136 0.000 1.053 132 F CB 1.230 40.288 39.000 0.098 0.000 1.209 132 F HN -0.242 nan 8.300 nan 0.000 0.502 133 R N 1.248 122.011 120.500 0.438 0.000 2.615 133 R HA 0.247 4.595 4.340 0.013 0.000 0.270 133 R C 1.150 177.672 176.300 0.371 0.000 1.081 133 R CA -0.750 55.539 56.100 0.315 0.000 1.154 133 R CB 0.645 31.069 30.300 0.207 0.000 1.063 133 R HN 0.557 nan 8.270 nan 0.000 0.519 134 R N 1.404 122.017 120.500 0.188 0.000 2.241 134 R HA -0.110 4.238 4.340 0.013 0.000 0.224 134 R C 0.632 176.976 176.300 0.074 0.000 1.101 134 R CA 1.170 57.291 56.100 0.035 0.000 0.995 134 R CB -0.269 29.952 30.300 -0.132 0.000 0.870 134 R HN 0.678 nan 8.270 nan 0.000 0.463 135 D N -0.427 120.037 120.400 0.107 0.000 2.325 135 D HA 0.077 4.725 4.640 0.013 0.000 0.225 135 D C 0.138 176.515 176.300 0.128 0.000 1.096 135 D CA -0.221 53.832 54.000 0.088 0.000 0.844 135 D CB -0.119 40.725 40.800 0.074 0.000 0.925 135 D HN -0.027 nan 8.370 nan 0.000 0.513 136 A N 0.749 123.677 122.820 0.180 0.000 2.462 136 A HA 0.097 4.425 4.320 0.013 0.000 0.243 136 A C 0.258 177.910 177.584 0.114 0.000 1.076 136 A CA -0.281 51.870 52.037 0.190 0.000 0.773 136 A CB -0.022 19.110 19.000 0.219 0.000 1.010 136 A HN 0.447 nan 8.150 nan 0.000 0.493 137 H N 3.113 122.232 119.070 0.083 0.000 2.803 137 H HA 0.127 4.691 4.556 0.013 0.000 0.330 137 H C -1.815 173.438 175.328 -0.126 0.000 1.057 137 H CA -1.464 54.609 56.048 0.042 0.000 1.458 137 H CB 1.100 30.977 29.762 0.191 0.000 1.470 137 H HN 0.295 nan 8.280 nan 0.000 0.560 138 P HA -0.172 nan 4.420 nan 0.000 0.218 138 P C 1.740 178.946 177.300 -0.156 0.000 1.146 138 P CA 1.065 64.091 63.100 -0.124 0.000 0.813 138 P CB 0.251 31.892 31.700 -0.097 0.000 0.778 139 M N -1.472 118.061 119.600 -0.110 0.000 2.229 139 M HA -0.043 4.445 4.480 0.013 0.000 0.264 139 M C 2.006 177.791 176.300 -0.858 0.000 1.063 139 M CA 1.460 56.357 55.300 -0.673 0.000 1.114 139 M CB -1.567 30.135 32.600 -1.498 0.000 1.387 139 M HN -0.088 nan 8.290 nan 0.000 0.420 140 A N 0.367 122.722 122.820 -0.775 0.000 1.898 140 A HA -0.100 4.228 4.320 0.013 0.000 0.216 140 A C 2.186 179.596 177.584 -0.290 0.000 1.181 140 A CA 1.141 52.945 52.037 -0.389 0.000 0.620 140 A CB -0.709 18.312 19.000 0.036 0.000 0.819 140 A HN 0.439 nan 8.150 nan 0.000 0.442 141 I N -0.921 119.319 120.570 -0.549 0.000 2.226 141 I HA -0.229 3.948 4.170 0.013 0.000 0.245 141 I C 2.436 178.321 176.117 -0.386 0.000 1.100 141 I CA 1.124 61.895 61.300 -0.882 0.000 1.374 141 I CB -0.277 37.221 38.000 -0.837 0.000 1.057 141 I HN 0.347 nan 8.210 nan 0.000 0.413 142 L N 0.402 121.462 121.223 -0.271 0.000 2.017 142 L HA -0.252 4.096 4.340 0.013 0.000 0.208 142 L C 2.679 179.463 176.870 -0.143 0.000 1.073 142 L CA 1.768 56.510 54.840 -0.164 0.000 0.745 142 L CB -0.600 41.382 42.059 -0.129 0.000 0.894 142 L HN 0.425 nan 8.230 nan 0.000 0.432 143 C N -0.398 118.805 119.300 -0.162 0.000 2.436 143 C HA -0.088 4.380 4.460 0.013 0.000 0.277 143 C C 2.859 177.807 174.990 -0.070 0.000 1.241 143 C CA 1.017 59.976 59.018 -0.098 0.000 1.721 143 C CB -1.567 26.134 27.740 -0.066 0.000 2.043 143 C HN 0.700 nan 8.230 nan 0.000 0.472 144 G N -0.598 108.185 108.800 -0.027 0.000 2.418 144 G HA2 -0.144 3.823 3.960 0.013 0.000 0.217 144 G HA3 -0.144 3.823 3.960 0.013 0.000 0.217 144 G C 1.773 176.566 174.900 -0.178 0.000 1.158 144 G CA 1.599 46.689 45.100 -0.017 0.000 0.771 144 G HN 0.567 nan 8.290 nan 0.000 0.545 145 T N 0.758 115.182 114.554 -0.215 0.000 2.821 145 T HA -0.064 4.294 4.350 0.013 0.000 0.267 145 T C 2.518 177.043 174.700 -0.291 0.000 1.046 145 T CA 1.072 62.926 62.100 -0.410 0.000 1.139 145 T CB -0.155 68.453 68.868 -0.434 0.000 0.871 145 T HN 0.059 nan 8.240 nan 0.000 0.454 146 V N 1.458 121.283 119.914 -0.150 0.000 2.427 146 V HA -0.053 4.075 4.120 0.013 0.000 0.248 146 V C 2.849 178.925 176.094 -0.030 0.000 1.051 146 V CA 1.859 64.132 62.300 -0.045 0.000 1.048 146 V CB -1.281 30.530 31.823 -0.018 0.000 0.666 146 V HN 0.584 nan 8.190 nan 0.000 0.456 147 G N -0.220 108.528 108.800 -0.086 0.000 2.418 147 G HA2 -0.218 3.750 3.960 0.013 0.000 0.217 147 G HA3 -0.218 3.750 3.960 0.013 0.000 0.217 147 G C 1.781 176.624 174.900 -0.095 0.000 1.158 147 G CA 1.015 46.075 45.100 -0.068 0.000 0.771 147 G HN 0.593 nan 8.290 nan 0.000 0.545 148 A N 0.456 123.133 122.820 -0.239 0.000 1.940 148 A HA 0.016 4.344 4.320 0.013 0.000 0.219 148 A C 2.319 179.866 177.584 -0.062 0.000 1.176 148 A CA 1.634 53.477 52.037 -0.324 0.000 0.631 148 A CB -0.449 17.856 19.000 -1.158 0.000 0.814 148 A HN 0.445 nan 8.150 nan 0.000 0.446 149 L N 1.073 122.271 121.223 -0.042 0.000 2.261 149 L HA -0.158 4.190 4.340 0.013 0.000 0.216 149 L C 2.651 179.532 176.870 0.018 0.000 1.114 149 L CA 2.339 57.245 54.840 0.111 0.000 0.777 149 L CB -0.628 41.488 42.059 0.096 0.000 0.910 149 L HN 0.552 nan 8.230 nan 0.000 0.440 150 S N -1.028 114.671 115.700 -0.002 0.000 2.419 150 S HA -0.166 4.312 4.470 0.013 0.000 0.235 150 S C 2.123 176.670 174.600 -0.089 0.000 1.019 150 S CA 0.826 58.999 58.200 -0.045 0.000 0.982 150 S CB -0.839 62.395 63.200 0.057 0.000 0.789 150 S HN 0.491 nan 8.310 nan 0.000 0.490 151 A N 0.695 123.471 122.820 -0.073 0.000 2.019 151 A HA 0.170 4.498 4.320 0.013 0.000 0.219 151 A C 1.719 179.062 177.584 -0.403 0.000 1.164 151 A CA 1.053 52.964 52.037 -0.211 0.000 0.644 151 A CB -0.909 17.946 19.000 -0.243 0.000 0.805 151 A HN 0.587 nan 8.150 nan 0.000 0.449 152 F N -2.390 117.322 119.950 -0.396 0.000 2.710 152 F HA 0.101 4.636 4.527 0.013 0.000 0.298 152 F C 0.176 175.340 175.800 -1.060 0.000 1.137 152 F CA 0.591 58.170 58.000 -0.701 0.000 1.444 152 F CB -0.019 38.490 39.000 -0.818 0.000 1.111 152 F HN 0.232 nan 8.300 nan 0.000 0.580 153 Y N 0.853 121.046 120.300 -0.178 0.000 2.562 153 Y HA 0.301 4.859 4.550 0.013 0.000 0.363 153 Y C -2.052 173.789 175.900 -0.099 0.000 0.991 153 Y CA -2.825 55.166 58.100 -0.182 0.000 1.121 153 Y CB -0.535 37.667 38.460 -0.429 0.000 1.159 153 Y HN -0.154 nan 8.280 nan 0.000 0.651 164 N N 1.486 120.239 118.700 0.088 0.000 2.605 164 N HA 0.259 5.007 4.740 0.013 0.000 0.258 164 N C 0.846 176.427 175.510 0.118 0.000 1.156 164 N CA 0.003 53.102 53.050 0.083 0.000 1.008 164 N CB 0.271 38.799 38.487 0.069 0.000 1.354 164 N HN 0.465 nan 8.380 nan 0.000 0.509 165 R N 1.186 121.763 120.500 0.128 0.000 2.090 165 R HA -0.041 4.307 4.340 0.013 0.000 0.228 165 R C 0.740 177.148 176.300 0.180 0.000 1.110 165 R CA 0.990 57.227 56.100 0.228 0.000 0.973 165 R CB 0.191 30.535 30.300 0.074 0.000 0.869 165 R HN 0.382 nan 8.270 nan 0.000 0.440 166 D N 0.786 121.234 120.400 0.079 0.000 2.117 166 D HA -0.151 4.497 4.640 0.013 0.000 0.197 166 D C 1.753 178.051 176.300 -0.004 0.000 0.987 166 D CA 0.852 54.876 54.000 0.040 0.000 0.829 166 D CB -0.165 40.647 40.800 0.019 0.000 0.961 166 D HN 0.030 nan 8.370 nan 0.000 0.460 167 L N 0.750 121.964 121.223 -0.015 0.000 2.046 167 L HA -0.059 4.288 4.340 0.013 0.000 0.208 167 L C 2.057 178.843 176.870 -0.139 0.000 1.077 167 L CA 1.737 56.519 54.840 -0.098 0.000 0.747 167 L CB -0.795 41.233 42.059 -0.052 0.000 0.896 167 L HN -0.017 nan 8.230 nan 0.000 0.432 168 A N -0.408 122.379 122.820 -0.054 0.000 1.877 168 A HA -0.122 4.206 4.320 0.013 0.000 0.216 168 A C 2.474 179.885 177.584 -0.288 0.000 1.186 168 A CA 1.947 53.898 52.037 -0.144 0.000 0.620 168 A CB -1.243 17.700 19.000 -0.095 0.000 0.822 168 A HN 0.583 nan 8.150 nan 0.000 0.443 169 A N -0.711 122.032 122.820 -0.128 0.000 1.865 169 A HA -0.172 4.156 4.320 0.013 0.000 0.217 169 A C 2.192 179.690 177.584 -0.143 0.000 1.191 169 A CA 2.166 54.141 52.037 -0.104 0.000 0.623 169 A CB -0.528 18.497 19.000 0.042 0.000 0.826 169 A HN 0.435 nan 8.150 nan 0.000 0.444 170 M N -0.808 118.701 119.600 -0.151 0.000 2.159 170 M HA -0.100 4.387 4.480 0.013 0.000 0.263 170 M C 2.184 178.354 176.300 -0.216 0.000 1.063 170 M CA 1.443 56.627 55.300 -0.194 0.000 1.110 170 M CB -1.224 31.229 32.600 -0.245 0.000 1.374 170 M HN 0.414 nan 8.290 nan 0.000 0.411 171 R N -0.002 120.327 120.500 -0.284 0.000 2.081 171 R HA -0.062 4.286 4.340 0.013 0.000 0.235 171 R C 2.306 178.529 176.300 -0.127 0.000 1.131 171 R CA 1.091 57.058 56.100 -0.222 0.000 0.960 171 R CB -0.367 29.784 30.300 -0.248 0.000 0.856 171 R HN 0.310 nan 8.270 nan 0.000 0.436 172 L N 0.213 121.286 121.223 -0.250 0.000 2.056 172 L HA -0.168 4.180 4.340 0.013 0.000 0.207 172 L C 2.282 179.105 176.870 -0.079 0.000 1.078 172 L CA 1.251 55.955 54.840 -0.226 0.000 0.749 172 L CB -0.271 41.536 42.059 -0.420 0.000 0.901 172 L HN 0.181 nan 8.230 nan 0.000 0.433 173 I N -0.396 120.142 120.570 -0.054 0.000 2.226 173 I HA -0.270 3.907 4.170 0.013 0.000 0.245 173 I C 2.667 178.865 176.117 0.136 0.000 1.100 173 I CA 1.191 62.519 61.300 0.047 0.000 1.374 173 I CB -0.404 37.607 38.000 0.018 0.000 1.057 173 I HN 0.200 nan 8.210 nan 0.000 0.413 174 A N 0.506 123.365 122.820 0.065 0.000 1.970 174 A HA -0.122 4.206 4.320 0.013 0.000 0.216 174 A C 2.243 179.831 177.584 0.007 0.000 1.170 174 A CA 1.230 53.320 52.037 0.088 0.000 0.645 174 A CB -0.213 18.831 19.000 0.074 0.000 0.816 174 A HN 0.317 nan 8.150 nan 0.000 0.447 175 K N -1.077 119.315 120.400 -0.013 0.000 2.284 175 K HA 0.179 4.507 4.320 0.013 0.000 0.198 175 K C 1.623 178.163 176.600 -0.099 0.000 1.048 175 K CA 0.535 56.787 56.287 -0.059 0.000 0.987 175 K CB -0.111 32.389 32.500 -0.001 0.000 0.800 175 K HN 0.386 nan 8.250 nan 0.000 0.486 176 I N 2.275 122.804 120.570 -0.068 0.000 2.264 176 I HA -0.170 4.007 4.170 0.013 0.000 0.248 176 I C -1.416 174.595 176.117 -0.177 0.000 1.111 176 I CA 1.255 62.503 61.300 -0.087 0.000 1.382 176 I CB -0.294 37.681 38.000 -0.042 0.000 1.060 176 I HN 0.029 nan 8.210 nan 0.000 0.418 177 P HA -0.079 nan 4.420 nan 0.000 0.217 177 P C 1.623 178.819 177.300 -0.172 0.000 1.151 177 P CA 1.592 64.448 63.100 -0.408 0.000 0.828 177 P CB -0.130 31.200 31.700 -0.616 0.000 0.788 178 T N -0.504 113.893 114.554 -0.262 0.000 2.777 178 T HA -0.056 4.301 4.350 0.013 0.000 0.266 178 T C 1.780 176.170 174.700 -0.516 0.000 1.040 178 T CA 1.002 62.832 62.100 -0.449 0.000 1.141 178 T CB -0.847 67.663 68.868 -0.596 0.000 0.868 178 T HN 0.058 nan 8.240 nan 0.000 0.444 179 I N 1.434 121.825 120.570 -0.298 0.000 2.226 179 I HA -0.176 4.002 4.170 0.013 0.000 0.245 179 I C 2.942 179.085 176.117 0.044 0.000 1.100 179 I CA 1.107 62.363 61.300 -0.073 0.000 1.374 179 I CB -0.482 37.510 38.000 -0.014 0.000 1.057 179 I HN 0.194 nan 8.210 nan 0.000 0.413 180 A N 0.767 123.596 122.820 0.014 0.000 1.877 180 A HA -0.176 4.151 4.320 0.013 0.000 0.216 180 A C 2.546 180.214 177.584 0.141 0.000 1.186 180 A CA 1.938 54.034 52.037 0.099 0.000 0.620 180 A CB -0.875 18.196 19.000 0.118 0.000 0.822 180 A HN 0.433 nan 8.150 nan 0.000 0.443 181 A N -1.487 121.413 122.820 0.133 0.000 1.902 181 A HA -0.130 4.197 4.320 0.013 0.000 0.217 181 A C 1.928 179.531 177.584 0.032 0.000 1.181 181 A CA 1.530 53.589 52.037 0.036 0.000 0.623 181 A CB -0.821 18.167 19.000 -0.020 0.000 0.818 181 A HN 0.710 nan 8.150 nan 0.000 0.443 182 W N -0.229 120.792 121.300 -0.465 0.000 2.363 182 W HA 0.026 4.694 4.660 0.013 0.000 0.296 182 W C 2.764 178.848 176.519 -0.726 0.000 1.212 182 W CA 0.602 57.298 57.345 -1.082 0.000 1.260 182 W CB -1.014 27.422 29.460 -1.707 0.000 1.131 182 W HN 0.424 nan 8.180 nan 0.000 0.530 183 A N -0.748 122.096 122.820 0.040 0.000 1.902 183 A HA -0.251 4.077 4.320 0.013 0.000 0.217 183 A C 1.902 179.578 177.584 0.153 0.000 1.181 183 A CA 1.736 53.913 52.037 0.233 0.000 0.623 183 A CB -1.443 17.672 19.000 0.193 0.000 0.818 183 A HN 0.325 nan 8.150 nan 0.000 0.443 184 Y N 0.833 121.123 120.300 -0.016 0.000 2.114 184 Y HA -0.188 4.370 4.550 0.013 0.000 0.284 184 Y C 2.160 178.048 175.900 -0.020 0.000 1.143 184 Y CA 2.157 60.227 58.100 -0.050 0.000 1.135 184 Y CB -0.186 38.189 38.460 -0.142 0.000 0.980 184 Y HN 0.120 nan 8.280 nan 0.000 0.499 185 K N -0.320 119.958 120.400 -0.203 0.000 2.063 185 K HA -0.262 4.066 4.320 0.013 0.000 0.208 185 K C 2.066 178.628 176.600 -0.064 0.000 1.048 185 K CA 1.890 58.052 56.287 -0.208 0.000 0.928 185 K CB -1.400 31.091 32.500 -0.016 0.000 0.713 185 K HN 0.526 nan 8.250 nan 0.000 0.442 186 Y N 2.300 122.618 120.300 0.031 0.000 2.128 186 Y HA -0.279 4.279 4.550 0.013 0.000 0.284 186 Y C 2.440 178.329 175.900 -0.019 0.000 1.154 186 Y CA 2.565 60.732 58.100 0.111 0.000 1.149 186 Y CB -0.633 37.981 38.460 0.256 0.000 0.976 186 Y HN 0.295 nan 8.280 nan 0.000 0.505 187 T N -2.333 112.214 114.554 -0.011 0.000 2.929 187 T HA -0.158 4.200 4.350 0.013 0.000 0.271 187 T C 1.429 175.991 174.700 -0.230 0.000 1.085 187 T CA 1.344 63.380 62.100 -0.107 0.000 1.125 187 T CB -0.195 68.643 68.868 -0.049 0.000 0.874 187 T HN 0.335 nan 8.240 nan 0.000 0.494 188 Q N 0.632 120.230 119.800 -0.337 0.000 2.392 188 Q HA 0.285 4.633 4.340 0.013 0.000 0.203 188 Q C 1.796 177.648 176.000 -0.246 0.000 0.917 188 Q CA 0.689 56.302 55.803 -0.316 0.000 0.939 188 Q CB 0.121 28.584 28.738 -0.459 0.000 1.063 188 Q HN 0.788 nan 8.270 nan 0.000 0.516 189 G N 1.701 110.336 108.800 -0.276 0.000 2.160 189 G HA2 -0.282 3.686 3.960 0.013 0.000 0.251 189 G HA3 -0.282 3.686 3.960 0.013 0.000 0.251 189 G C -0.243 174.529 174.900 -0.213 0.000 1.008 189 G CA 0.415 45.358 45.100 -0.261 0.000 0.724 189 G HN 0.358 nan 8.290 nan 0.000 0.514 190 E N -0.124 119.956 120.200 -0.200 0.000 2.248 190 E HA 0.656 5.014 4.350 0.013 0.000 0.272 190 E C 0.739 177.242 176.600 -0.162 0.000 1.008 190 E CA -0.318 55.987 56.400 -0.157 0.000 0.856 190 E CB 1.307 30.926 29.700 -0.136 0.000 1.120 190 E HN 0.607 nan 8.360 nan 0.000 0.397 191 A N 2.505 125.231 122.820 -0.156 0.000 2.462 191 A HA 0.147 4.475 4.320 0.013 0.000 0.243 191 A C -0.322 177.196 177.584 -0.110 0.000 1.076 191 A CA -0.038 51.878 52.037 -0.202 0.000 0.773 191 A CB -0.131 18.786 19.000 -0.139 0.000 1.010 191 A HN 0.569 nan 8.150 nan 0.000 0.493 192 F N 1.813 121.478 119.950 -0.475 0.000 2.529 192 F HA 0.145 4.680 4.527 0.013 0.000 0.365 192 F C 0.544 176.074 175.800 -0.450 0.000 1.102 192 F CA -0.301 57.240 58.000 -0.764 0.000 1.271 192 F CB 0.536 38.559 39.000 -1.629 0.000 1.120 192 F HN 0.278 nan 8.300 nan 0.000 0.579 193 I N 4.159 124.686 120.570 -0.072 0.000 2.377 193 I HA 0.207 4.385 4.170 0.013 0.000 0.293 193 I C -0.186 176.038 176.117 0.178 0.000 0.987 193 I CA -0.958 60.384 61.300 0.071 0.000 1.185 193 I CB 1.113 39.126 38.000 0.022 0.000 1.341 193 I HN 0.435 nan 8.210 nan 0.000 0.455 194 Y N 6.694 127.134 120.300 0.234 0.000 2.300 194 Y HA 0.271 4.829 4.550 0.013 0.000 0.328 194 Y C -1.567 174.404 175.900 0.120 0.000 1.270 194 Y CA -1.475 56.774 58.100 0.249 0.000 1.352 194 Y CB 0.052 38.628 38.460 0.193 0.000 1.286 194 Y HN 0.392 nan 8.280 nan 0.000 0.536 195 P HA 0.169 nan 4.420 nan 0.000 0.272 195 P C -1.092 176.279 177.300 0.120 0.000 1.230 195 P CA -0.211 62.946 63.100 0.095 0.000 0.788 195 P CB 0.820 32.535 31.700 0.026 0.000 0.949 196 R N 1.694 122.244 120.500 0.083 0.000 2.439 196 R HA 0.248 4.596 4.340 0.013 0.000 0.310 196 R C 0.950 177.287 176.300 0.061 0.000 0.955 196 R CA -0.639 55.508 56.100 0.079 0.000 0.853 196 R CB 0.911 31.263 30.300 0.087 0.000 1.171 196 R HN 0.335 nan 8.270 nan 0.000 0.449 197 N N 1.573 120.303 118.700 0.049 0.000 2.364 197 N HA -0.159 4.589 4.740 0.013 0.000 0.183 197 N C 0.722 176.261 175.510 0.048 0.000 1.022 197 N CA 1.131 54.205 53.050 0.041 0.000 0.883 197 N CB 0.093 38.595 38.487 0.026 0.000 0.965 197 N HN 0.631 nan 8.380 nan 0.000 0.438 198 D N -0.285 120.147 120.400 0.054 0.000 2.340 198 D HA -0.031 4.617 4.640 0.013 0.000 0.220 198 D C 0.210 176.552 176.300 0.071 0.000 1.039 198 D CA 0.086 54.120 54.000 0.058 0.000 0.866 198 D CB -0.071 40.761 40.800 0.053 0.000 0.913 198 D HN 0.169 nan 8.370 nan 0.000 0.523 199 L N 1.174 122.444 121.223 0.078 0.000 2.334 199 L HA 0.307 4.655 4.340 0.013 0.000 0.276 199 L C 0.307 177.239 176.870 0.103 0.000 1.014 199 L CA -1.281 53.614 54.840 0.092 0.000 0.815 199 L CB 1.613 43.730 42.059 0.096 0.000 1.268 199 L HN -0.084 nan 8.230 nan 0.000 0.428 200 N N 0.163 118.938 118.700 0.125 0.000 2.327 200 N HA -0.030 4.718 4.740 0.013 0.000 0.257 200 N C 0.760 176.385 175.510 0.191 0.000 1.281 200 N CA -0.219 52.931 53.050 0.167 0.000 0.942 200 N CB 0.316 38.916 38.487 0.189 0.000 1.199 200 N HN 0.510 nan 8.380 nan 0.000 0.532 201 Y N -0.533 119.822 120.300 0.093 0.000 2.081 201 Y HA -0.249 4.308 4.550 0.012 0.000 0.280 201 Y C 2.479 178.398 175.900 0.031 0.000 1.163 201 Y CA 2.992 61.124 58.100 0.054 0.000 1.135 201 Y CB -0.769 37.741 38.460 0.083 0.000 0.970 201 Y HN 0.688 nan 8.280 nan 0.000 0.498 202 A N -0.165 122.776 122.820 0.202 0.000 1.873 202 A HA -0.199 4.129 4.320 0.013 0.000 0.215 202 A C 2.059 179.719 177.584 0.125 0.000 1.186 202 A CA 1.880 53.993 52.037 0.126 0.000 0.616 202 A CB -0.725 18.356 19.000 0.136 0.000 0.823 202 A HN 0.616 nan 8.150 nan 0.000 0.442 203 E N -0.312 119.966 120.200 0.129 0.000 2.077 203 E HA -0.188 4.170 4.350 0.013 0.000 0.193 203 E C 2.007 178.679 176.600 0.121 0.000 0.989 203 E CA 1.049 57.530 56.400 0.134 0.000 0.800 203 E CB -0.280 29.497 29.700 0.128 0.000 0.746 203 E HN 0.728 nan 8.360 nan 0.000 0.452 204 N N 0.101 118.850 118.700 0.081 0.000 2.166 204 N HA -0.168 4.580 4.740 0.013 0.000 0.186 204 N C 1.776 177.298 175.510 0.020 0.000 1.019 204 N CA 0.664 53.739 53.050 0.040 0.000 0.856 204 N CB -0.048 38.438 38.487 -0.002 0.000 0.993 204 N HN 0.049 nan 8.380 nan 0.000 0.426 205 F N 2.014 121.848 119.950 -0.193 0.000 2.186 205 F HA -0.013 4.522 4.527 0.012 0.000 0.299 205 F C 2.091 177.767 175.800 -0.206 0.000 1.090 205 F CA 0.823 58.675 58.000 -0.246 0.000 1.307 205 F CB -0.535 38.288 39.000 -0.296 0.000 1.019 205 F HN -0.003 nan 8.300 nan 0.000 0.489 206 L N -0.979 120.165 121.223 -0.132 0.000 2.017 206 L HA -0.234 4.114 4.340 0.013 0.000 0.208 206 L C 2.783 179.514 176.870 -0.232 0.000 1.073 206 L CA 1.625 56.399 54.840 -0.110 0.000 0.745 206 L CB -1.014 41.175 42.059 0.217 0.000 0.894 206 L HN 0.204 nan 8.230 nan 0.000 0.432 207 S N -0.092 115.527 115.700 -0.134 0.000 2.356 207 S HA -0.222 4.256 4.470 0.013 0.000 0.223 207 S C 2.067 176.436 174.600 -0.386 0.000 1.032 207 S CA 1.420 59.408 58.200 -0.353 0.000 1.005 207 S CB -0.144 63.065 63.200 0.015 0.000 0.867 207 S HN 0.286 nan 8.310 nan 0.000 0.449 208 M N 0.011 119.463 119.600 -0.247 0.000 2.213 208 M HA -0.047 4.441 4.480 0.013 0.000 0.263 208 M C 2.377 178.487 176.300 -0.316 0.000 1.062 208 M CA 1.404 56.590 55.300 -0.190 0.000 1.105 208 M CB -0.333 32.213 32.600 -0.090 0.000 1.385 208 M HN 0.423 nan 8.290 nan 0.000 0.417 209 M N -1.341 117.890 119.600 -0.614 0.000 2.248 209 M HA -0.050 4.438 4.480 0.013 0.000 0.265 209 M C 1.178 177.022 176.300 -0.760 0.000 1.079 209 M CA 1.646 56.441 55.300 -0.842 0.000 1.150 209 M CB 0.136 31.771 32.600 -1.608 0.000 1.366 209 M HN 0.187 nan 8.290 nan 0.000 0.433 210 F N -0.548 119.196 119.950 -0.343 0.000 2.720 210 F HA 0.360 4.895 4.527 0.013 0.000 0.301 210 F C 1.171 176.723 175.800 -0.415 0.000 1.103 210 F CA -0.854 56.964 58.000 -0.305 0.000 1.291 210 F CB 0.027 38.904 39.000 -0.204 0.000 1.086 210 F HN -0.089 nan 8.300 nan 0.000 0.592 211 A N 1.708 124.228 122.820 -0.499 0.000 2.498 211 A HA 0.448 4.776 4.320 0.013 0.000 0.239 211 A C 0.232 177.797 177.584 -0.032 0.000 1.068 211 A CA -0.050 51.827 52.037 -0.267 0.000 0.766 211 A CB 0.215 19.091 19.000 -0.207 0.000 1.003 211 A HN 0.380 nan 8.150 nan 0.000 0.497 212 R N 1.782 122.317 120.500 0.058 0.000 2.787 212 R HA 0.418 4.765 4.340 0.013 0.000 0.271 212 R C 0.578 176.904 176.300 0.043 0.000 0.993 212 R CA -1.061 55.067 56.100 0.047 0.000 0.993 212 R CB 0.916 31.255 30.300 0.064 0.000 1.155 212 R HN 0.687 nan 8.270 nan 0.000 0.486 213 M N 0.774 120.386 119.600 0.020 0.000 2.557 213 M HA -0.054 4.434 4.480 0.013 0.000 0.259 213 M C 1.380 177.693 176.300 0.022 0.000 1.086 213 M CA 1.314 56.625 55.300 0.018 0.000 1.096 213 M CB -0.680 31.917 32.600 -0.005 0.000 1.424 213 M HN 0.664 nan 8.290 nan 0.000 0.488 214 S N 0.048 115.764 115.700 0.025 0.000 2.558 214 S HA 0.102 4.579 4.470 0.013 0.000 0.217 214 S C 0.372 174.992 174.600 0.033 0.000 0.975 214 S CA -0.338 57.876 58.200 0.023 0.000 0.912 214 S CB -0.201 63.010 63.200 0.017 0.000 0.776 214 S HN 0.649 nan 8.310 nan 0.000 0.526 215 E N 0.090 120.321 120.200 0.050 0.000 2.396 215 E HA 0.420 4.778 4.350 0.013 0.000 0.280 215 E C -3.380 173.269 176.600 0.082 0.000 1.065 215 E CA -2.092 54.340 56.400 0.054 0.000 0.831 215 E CB 0.257 29.988 29.700 0.050 0.000 1.272 215 E HN 0.027 nan 8.360 nan 0.000 0.443 216 P HA 0.039 nan 4.420 nan 0.000 0.276 216 P C -1.221 176.161 177.300 0.138 0.000 1.230 216 P CA -0.130 63.029 63.100 0.098 0.000 0.776 216 P CB 0.282 32.019 31.700 0.062 0.000 0.888 217 Y N 3.091 123.415 120.300 0.040 0.000 2.335 217 Y HA 0.202 4.759 4.550 0.012 0.000 0.331 217 Y C 0.357 176.281 175.900 0.040 0.000 1.094 217 Y CA 0.039 58.166 58.100 0.046 0.000 1.253 217 Y CB 0.892 39.389 38.460 0.063 0.000 1.203 217 Y HN 0.220 nan 8.280 nan 0.000 0.508 218 K N 6.027 126.111 120.400 -0.525 0.000 2.367 218 K HA 0.366 4.693 4.320 0.013 0.000 0.263 218 K C -1.178 175.028 176.600 -0.657 0.000 1.000 218 K CA -0.842 55.203 56.287 -0.404 0.000 0.891 218 K CB 1.551 33.914 32.500 -0.229 0.000 1.117 218 K HN 0.432 nan 8.250 nan 0.000 0.443 219 V N 3.489 123.170 119.914 -0.388 0.000 2.529 219 V HA -0.056 4.072 4.120 0.013 0.000 0.292 219 V C 0.532 176.543 176.094 -0.139 0.000 1.028 219 V CA -0.283 61.888 62.300 -0.216 0.000 1.074 219 V CB 0.268 32.105 31.823 0.024 0.000 0.958 219 V HN 0.669 nan 8.190 nan 0.000 0.481 220 N N 8.438 127.074 118.700 -0.108 0.000 2.411 220 N HA 0.207 4.954 4.740 0.013 0.000 0.259 220 N C -1.040 174.463 175.510 -0.012 0.000 1.103 220 N CA -2.062 50.950 53.050 -0.064 0.000 0.954 220 N CB 1.719 40.171 38.487 -0.057 0.000 1.085 220 N HN 0.307 nan 8.380 nan 0.000 0.485 221 P HA -0.146 nan 4.420 nan 0.000 0.218 221 P C 1.313 178.624 177.300 0.018 0.000 1.148 221 P CA 0.800 63.907 63.100 0.012 0.000 0.822 221 P CB 0.464 32.168 31.700 0.006 0.000 0.784 222 V N 0.509 120.427 119.914 0.006 0.000 2.295 222 V HA -0.215 3.913 4.120 0.013 0.000 0.246 222 V C 2.816 178.921 176.094 0.019 0.000 1.049 222 V CA 1.609 63.914 62.300 0.008 0.000 1.024 222 V CB -1.138 30.683 31.823 -0.003 0.000 0.648 222 V HN 0.033 nan 8.190 nan 0.000 0.447 223 L N -0.105 121.131 121.223 0.022 0.000 2.156 223 L HA -0.063 4.284 4.340 0.013 0.000 0.208 223 L C 2.705 179.615 176.870 0.067 0.000 1.095 223 L CA 1.269 56.133 54.840 0.041 0.000 0.770 223 L CB -0.832 41.255 42.059 0.046 0.000 0.914 223 L HN 0.354 nan 8.230 nan 0.000 0.439 224 A N 0.364 123.225 122.820 0.069 0.000 1.898 224 A HA -0.179 4.149 4.320 0.013 0.000 0.216 224 A C 2.419 180.051 177.584 0.080 0.000 1.181 224 A CA 1.282 53.370 52.037 0.086 0.000 0.620 224 A CB -0.403 18.647 19.000 0.082 0.000 0.819 224 A HN 0.293 nan 8.150 nan 0.000 0.442 225 R N -0.621 119.915 120.500 0.061 0.000 2.092 225 R HA -0.060 4.288 4.340 0.013 0.000 0.231 225 R C 2.474 178.809 176.300 0.058 0.000 1.119 225 R CA 1.147 57.282 56.100 0.057 0.000 0.970 225 R CB -0.414 29.910 30.300 0.039 0.000 0.864 225 R HN 0.518 nan 8.270 nan 0.000 0.440 226 A N 0.967 123.817 122.820 0.050 0.000 1.898 226 A HA -0.193 4.135 4.320 0.013 0.000 0.216 226 A C 2.104 179.725 177.584 0.062 0.000 1.181 226 A CA 1.336 53.401 52.037 0.046 0.000 0.620 226 A CB -0.357 18.661 19.000 0.031 0.000 0.819 226 A HN 0.218 nan 8.150 nan 0.000 0.442 227 M N 0.638 120.282 119.600 0.074 0.000 2.117 227 M HA -0.147 4.341 4.480 0.013 0.000 0.262 227 M C 1.687 178.037 176.300 0.084 0.000 1.065 227 M CA 2.278 57.629 55.300 0.084 0.000 1.114 227 M CB -0.890 31.775 32.600 0.108 0.000 1.361 227 M HN 0.516 nan 8.290 nan 0.000 0.408 228 N N -0.375 118.388 118.700 0.105 0.000 2.069 228 N HA -0.168 4.580 4.740 0.013 0.000 0.191 228 N C 1.817 177.438 175.510 0.185 0.000 1.031 228 N CA 1.790 54.931 53.050 0.153 0.000 0.852 228 N CB -0.077 38.499 38.487 0.148 0.000 1.018 228 N HN 0.381 nan 8.380 nan 0.000 0.423 229 R N -0.098 120.478 120.500 0.126 0.000 2.066 229 R HA -0.019 4.329 4.340 0.013 0.000 0.232 229 R C 2.254 178.631 176.300 0.129 0.000 1.131 229 R CA 1.316 57.483 56.100 0.112 0.000 0.955 229 R CB -0.456 29.883 30.300 0.066 0.000 0.851 229 R HN 0.380 nan 8.270 nan 0.000 0.432 230 I N 1.007 121.647 120.570 0.118 0.000 2.226 230 I HA -0.299 3.879 4.170 0.013 0.000 0.245 230 I C 2.290 178.546 176.117 0.230 0.000 1.100 230 I CA 1.247 62.637 61.300 0.150 0.000 1.374 230 I CB -0.216 37.840 38.000 0.093 0.000 1.057 230 I HN 0.144 nan 8.210 nan 0.000 0.413 231 L N 0.176 121.503 121.223 0.172 0.000 2.046 231 L HA -0.213 4.135 4.340 0.013 0.000 0.208 231 L C 2.524 179.803 176.870 0.682 0.000 1.077 231 L CA 1.450 56.422 54.840 0.219 0.000 0.747 231 L CB -0.443 41.306 42.059 -0.518 0.000 0.896 231 L HN 0.220 nan 8.230 nan 0.000 0.432 232 I N -0.137 120.753 120.570 0.533 0.000 2.226 232 I HA -0.320 3.858 4.170 0.013 0.000 0.245 232 I C 2.334 178.535 176.117 0.141 0.000 1.100 232 I CA 1.368 62.801 61.300 0.222 0.000 1.374 232 I CB -0.190 37.891 38.000 0.135 0.000 1.057 232 I HN 0.239 nan 8.210 nan 0.000 0.413 233 L N -0.476 120.812 121.223 0.108 0.000 2.362 233 L HA -0.197 4.151 4.340 0.013 0.000 0.219 233 L C 1.580 178.329 176.870 -0.201 0.000 1.134 233 L CA 1.187 56.000 54.840 -0.045 0.000 0.807 233 L CB -0.608 41.368 42.059 -0.139 0.000 0.927 233 L HN 0.356 nan 8.230 nan 0.000 0.447 234 H N -1.849 117.196 119.070 -0.042 0.000 2.755 234 H HA 0.272 4.836 4.556 0.013 0.000 0.273 234 H C 1.940 177.281 175.328 0.021 0.000 1.055 234 H CA 0.409 56.371 56.048 -0.143 0.000 1.191 234 H CB 0.430 29.964 29.762 -0.380 0.000 1.536 234 H HN 0.174 nan 8.280 nan 0.000 0.529 235 A N 0.277 123.171 122.820 0.124 0.000 1.883 235 A HA -0.117 4.211 4.320 0.013 0.000 0.217 235 A C 0.586 178.136 177.584 -0.057 0.000 1.186 235 A CA 1.967 54.005 52.037 0.003 0.000 0.624 235 A CB -0.015 18.879 19.000 -0.176 0.000 0.822 235 A HN 0.480 nan 8.150 nan 0.000 0.444 236 D N -4.658 115.734 120.400 -0.013 0.000 2.717 236 D HA 0.399 5.047 4.640 0.013 0.000 0.223 236 D C -0.958 175.543 176.300 0.334 0.000 1.240 236 D CA -0.526 53.511 54.000 0.062 0.000 0.801 236 D CB 0.782 41.524 40.800 -0.097 0.000 1.556 236 D HN 0.180 nan 8.370 nan 0.000 0.462 237 H N 3.525 122.717 119.070 0.203 0.000 2.947 237 H HA 0.190 4.754 4.556 0.013 0.000 0.222 237 H C 0.017 175.447 175.328 0.171 0.000 1.414 237 H CA -0.138 56.049 56.048 0.231 0.000 1.224 237 H CB 0.219 30.148 29.762 0.280 0.000 2.100 237 H HN 0.704 nan 8.280 nan 0.000 0.524 238 E N 0.273 120.506 120.200 0.055 0.000 3.295 238 E HA -0.230 4.128 4.350 0.013 0.000 0.276 238 E C -0.402 176.235 176.600 0.063 0.000 1.444 238 E CA 0.975 57.376 56.400 0.002 0.000 1.960 238 E CB -0.414 29.192 29.700 -0.158 0.000 1.995 238 E HN 0.451 nan 8.360 nan 0.000 0.507 239 Q N 1.438 121.251 119.800 0.021 0.000 2.894 239 Q HA 0.146 4.494 4.340 0.013 0.000 0.358 239 Q C -0.206 175.822 176.000 0.046 0.000 1.155 239 Q CA 0.365 56.190 55.803 0.036 0.000 0.960 239 Q CB -1.052 27.681 28.738 -0.008 0.000 1.428 239 Q HN 0.331 nan 8.270 nan 0.000 0.437 240 N N -1.154 117.617 118.700 0.117 0.000 2.288 240 N HA 0.163 4.911 4.740 0.013 0.000 0.237 240 N C 1.121 176.642 175.510 0.017 0.000 1.311 240 N CA 0.338 53.439 53.050 0.085 0.000 0.909 240 N CB 0.559 39.203 38.487 0.261 0.000 1.167 240 N HN 0.017 nan 8.380 nan 0.000 0.476 241 A N 0.313 123.013 122.820 -0.199 0.000 1.892 241 A HA -0.258 4.070 4.320 0.013 0.000 0.218 241 A C 2.244 179.867 177.584 0.064 0.000 1.188 241 A CA 2.479 54.433 52.037 -0.139 0.000 0.631 241 A CB -1.687 17.138 19.000 -0.293 0.000 0.822 241 A HN 0.849 nan 8.150 nan 0.000 0.447 242 S N -1.483 114.417 115.700 0.333 0.000 2.368 242 S HA -0.137 4.341 4.470 0.013 0.000 0.224 242 S C 1.880 176.592 174.600 0.185 0.000 1.029 242 S CA 1.848 60.243 58.200 0.325 0.000 0.988 242 S CB -1.192 62.361 63.200 0.588 0.000 0.838 242 S HN 0.469 nan 8.310 nan 0.000 0.462 243 T N 2.336 117.132 114.554 0.403 0.000 2.788 243 T HA -0.016 4.342 4.350 0.013 0.000 0.268 243 T C 2.092 176.863 174.700 0.119 0.000 1.044 243 T CA 1.585 63.885 62.100 0.333 0.000 1.139 243 T CB -0.594 68.495 68.868 0.369 0.000 0.867 243 T HN 0.509 nan 8.240 nan 0.000 0.454 244 S N 0.802 116.546 115.700 0.074 0.000 2.399 244 S HA -0.094 4.384 4.470 0.013 0.000 0.231 244 S C 2.309 176.888 174.600 -0.035 0.000 1.022 244 S CA 1.217 59.413 58.200 -0.008 0.000 0.983 244 S CB -0.450 62.721 63.200 -0.048 0.000 0.803 244 S HN 0.530 nan 8.310 nan 0.000 0.480 245 T N 1.785 116.318 114.554 -0.036 0.000 2.812 245 T HA -0.008 4.350 4.350 0.013 0.000 0.264 245 T C 1.945 176.587 174.700 -0.097 0.000 1.042 245 T CA 0.946 63.006 62.100 -0.067 0.000 1.140 245 T CB -0.310 68.511 68.868 -0.079 0.000 0.870 245 T HN 0.178 nan 8.240 nan 0.000 0.445 246 V N 1.493 121.320 119.914 -0.145 0.000 2.343 246 V HA -0.173 3.955 4.120 0.013 0.000 0.247 246 V C 2.634 178.738 176.094 0.017 0.000 1.051 246 V CA 1.649 63.866 62.300 -0.138 0.000 1.036 246 V CB -0.524 31.181 31.823 -0.197 0.000 0.654 246 V HN 0.368 nan 8.190 nan 0.000 0.451 247 R N -0.720 119.803 120.500 0.038 0.000 2.075 247 R HA -0.087 4.261 4.340 0.013 0.000 0.232 247 R C 2.334 178.649 176.300 0.025 0.000 1.126 247 R CA 1.367 57.502 56.100 0.057 0.000 0.963 247 R CB -0.371 29.943 30.300 0.022 0.000 0.858 247 R HN 0.411 nan 8.270 nan 0.000 0.435 248 L N 0.103 121.318 121.223 -0.013 0.000 2.027 248 L HA -0.160 4.188 4.340 0.013 0.000 0.206 248 L C 2.466 179.336 176.870 0.001 0.000 1.074 248 L CA 1.378 56.204 54.840 -0.023 0.000 0.745 248 L CB -0.360 41.674 42.059 -0.042 0.000 0.898 248 L HN 0.228 nan 8.230 nan 0.000 0.433 249 A N -0.401 122.417 122.820 -0.003 0.000 1.902 249 A HA -0.149 4.179 4.320 0.013 0.000 0.217 249 A C 2.259 179.873 177.584 0.050 0.000 1.181 249 A CA 1.610 53.649 52.037 0.003 0.000 0.623 249 A CB -1.323 17.657 19.000 -0.034 0.000 0.818 249 A HN 0.511 nan 8.150 nan 0.000 0.443 250 G N -0.099 108.765 108.800 0.106 0.000 2.448 250 G HA2 -0.152 3.816 3.960 0.013 0.000 0.219 250 G HA3 -0.152 3.816 3.960 0.013 0.000 0.219 250 G C 1.834 176.834 174.900 0.167 0.000 1.127 250 G CA 1.565 46.815 45.100 0.250 0.000 0.766 250 G HN 0.881 nan 8.290 nan 0.000 0.552 251 S N 0.789 116.537 115.700 0.079 0.000 2.469 251 S HA -0.139 4.339 4.470 0.013 0.000 0.238 251 S C 2.186 176.805 174.600 0.032 0.000 0.998 251 S CA 1.918 60.137 58.200 0.032 0.000 0.957 251 S CB -0.692 62.509 63.200 0.002 0.000 0.764 251 S HN 0.487 nan 8.310 nan 0.000 0.514 252 T N -3.188 111.393 114.554 0.045 0.000 3.100 252 T HA 0.475 4.833 4.350 0.013 0.000 0.253 252 T C 1.568 176.299 174.700 0.052 0.000 1.118 252 T CA 0.689 62.811 62.100 0.036 0.000 1.058 252 T CB -0.268 68.617 68.868 0.029 0.000 0.953 252 T HN 1.238 nan 8.240 nan 0.000 0.515 253 G N 1.038 109.889 108.800 0.086 0.000 2.157 253 G HA2 -0.000 3.968 3.960 0.013 0.000 0.239 253 G HA3 -0.000 3.968 3.960 0.013 0.000 0.239 253 G C 0.320 175.297 174.900 0.128 0.000 0.982 253 G CA -0.142 45.023 45.100 0.108 0.000 0.650 253 G HN 1.148 nan 8.290 nan 0.000 0.527 254 A N 0.132 123.019 122.820 0.111 0.000 2.483 254 A HA 0.473 4.801 4.320 0.013 0.000 0.238 254 A C 0.891 178.525 177.584 0.083 0.000 1.070 254 A CA 0.474 52.558 52.037 0.079 0.000 0.770 254 A CB 0.175 19.200 19.000 0.041 0.000 1.008 254 A HN 0.814 nan 8.150 nan 0.000 0.497 255 N N 2.549 121.282 118.700 0.055 0.000 2.294 255 N HA -0.036 4.712 4.740 0.013 0.000 0.263 255 N C -1.286 174.176 175.510 -0.081 0.000 1.281 255 N CA -0.840 52.241 53.050 0.051 0.000 0.846 255 N CB 0.842 39.378 38.487 0.083 0.000 1.061 255 N HN 0.356 nan 8.380 nan 0.000 0.478 256 P HA -0.151 nan 4.420 nan 0.000 0.218 256 P C 1.175 178.143 177.300 -0.553 0.000 1.148 256 P CA 1.337 63.942 63.100 -0.826 0.000 0.822 256 P CB -0.033 30.729 31.700 -1.563 0.000 0.784 257 F N 1.094 120.869 119.950 -0.291 0.000 2.146 257 F HA -0.046 4.489 4.527 0.012 0.000 0.298 257 F C 2.779 178.479 175.800 -0.167 0.000 1.096 257 F CA 1.363 59.252 58.000 -0.184 0.000 1.275 257 F CB -1.534 37.427 39.000 -0.065 0.000 1.008 257 F HN -0.063 nan 8.300 nan 0.000 0.480 258 A N -0.966 121.877 122.820 0.039 0.000 1.930 258 A HA -0.174 4.154 4.320 0.013 0.000 0.217 258 A C 2.242 179.759 177.584 -0.111 0.000 1.175 258 A CA 1.678 53.698 52.037 -0.029 0.000 0.627 258 A CB -1.487 17.504 19.000 -0.014 0.000 0.815 258 A HN 0.493 nan 8.150 nan 0.000 0.443 259 C N -0.440 118.754 119.300 -0.177 0.000 2.425 259 C HA -0.061 4.407 4.460 0.013 0.000 0.277 259 C C 2.453 177.260 174.990 -0.305 0.000 1.280 259 C CA 0.604 59.487 59.018 -0.224 0.000 1.744 259 C CB -1.080 26.499 27.740 -0.268 0.000 1.989 259 C HN 0.570 nan 8.230 nan 0.000 0.491 260 I N 1.789 122.168 120.570 -0.318 0.000 2.315 260 I HA -0.119 4.059 4.170 0.013 0.000 0.248 260 I C 2.742 178.654 176.117 -0.342 0.000 1.117 260 I CA 1.664 62.753 61.300 -0.352 0.000 1.404 260 I CB -1.721 36.164 38.000 -0.192 0.000 1.071 260 I HN 0.252 nan 8.210 nan 0.000 0.419 261 A N 0.905 123.604 122.820 -0.202 0.000 1.940 261 A HA -0.148 4.180 4.320 0.013 0.000 0.219 261 A C 2.570 180.044 177.584 -0.184 0.000 1.176 261 A CA 1.987 53.934 52.037 -0.150 0.000 0.631 261 A CB -0.731 18.216 19.000 -0.088 0.000 0.814 261 A HN 0.403 nan 8.150 nan 0.000 0.446 262 A N -0.544 122.151 122.820 -0.209 0.000 1.902 262 A HA 0.135 4.463 4.320 0.013 0.000 0.217 262 A C 2.401 179.812 177.584 -0.288 0.000 1.181 262 A CA 1.875 53.799 52.037 -0.189 0.000 0.623 262 A CB -1.325 17.579 19.000 -0.161 0.000 0.818 262 A HN 0.726 nan 8.150 nan 0.000 0.443 263 G N -0.068 108.396 108.800 -0.560 0.000 2.408 263 G HA2 -0.154 3.814 3.960 0.013 0.000 0.217 263 G HA3 -0.154 3.814 3.960 0.013 0.000 0.217 263 G C 1.500 175.986 174.900 -0.690 0.000 1.150 263 G CA 1.078 45.622 45.100 -0.927 0.000 0.776 263 G HN 0.474 nan 8.290 nan 0.000 0.542 264 I N 1.389 121.643 120.570 -0.526 0.000 2.226 264 I HA -0.155 4.023 4.170 0.013 0.000 0.245 264 I C 3.271 179.396 176.117 0.014 0.000 1.100 264 I CA 0.918 62.153 61.300 -0.108 0.000 1.374 264 I CB -0.163 37.801 38.000 -0.060 0.000 1.057 264 I HN 0.233 nan 8.210 nan 0.000 0.413 265 A N 0.770 123.593 122.820 0.005 0.000 1.883 265 A HA -0.224 4.104 4.320 0.013 0.000 0.217 265 A C 2.545 180.224 177.584 0.158 0.000 1.186 265 A CA 2.105 54.227 52.037 0.142 0.000 0.624 265 A CB -0.976 18.069 19.000 0.076 0.000 0.822 265 A HN 0.433 nan 8.150 nan 0.000 0.444 266 A N -0.784 122.081 122.820 0.074 0.000 1.902 266 A HA -0.031 4.297 4.320 0.013 0.000 0.217 266 A C 2.133 179.857 177.584 0.233 0.000 1.181 266 A CA 1.695 53.811 52.037 0.132 0.000 0.623 266 A CB -0.630 18.432 19.000 0.103 0.000 0.818 266 A HN 0.666 nan 8.150 nan 0.000 0.443 267 L N -1.588 119.736 121.223 0.167 0.000 2.131 267 L HA -0.136 4.212 4.340 0.013 0.000 0.210 267 L C 2.132 179.038 176.870 0.061 0.000 1.092 267 L CA 1.667 56.479 54.840 -0.046 0.000 0.759 267 L CB -0.524 41.505 42.059 -0.050 0.000 0.903 267 L HN 0.659 nan 8.230 nan 0.000 0.435 268 W N 1.216 122.491 121.300 -0.042 0.000 2.374 268 W HA 0.036 4.705 4.660 0.014 0.000 0.288 268 W C 1.413 177.926 176.519 -0.010 0.000 1.218 268 W CA 0.628 57.950 57.345 -0.039 0.000 1.245 268 W CB -1.124 28.302 29.460 -0.055 0.000 1.126 268 W HN 0.176 nan 8.180 nan 0.000 0.545 269 G N 1.070 109.961 108.800 0.151 0.000 2.391 269 G HA2 0.031 3.999 3.960 0.013 0.000 0.234 269 G HA3 0.031 3.999 3.960 0.013 0.000 0.234 269 G C -1.741 173.221 174.900 0.103 0.000 1.284 269 G CA -0.505 44.622 45.100 0.044 0.000 0.873 269 G HN 0.042 nan 8.290 nan 0.000 0.549 270 P HA -0.061 nan 4.420 nan 0.000 0.222 270 P C 1.750 179.140 177.300 0.150 0.000 1.147 270 P CA 1.513 64.680 63.100 0.112 0.000 0.790 270 P CB 0.323 32.068 31.700 0.074 0.000 0.780 271 A N -2.417 120.484 122.820 0.135 0.000 2.169 271 A HA -0.070 4.258 4.320 0.013 0.000 0.212 271 A C 1.600 179.306 177.584 0.203 0.000 1.153 271 A CA 1.088 53.211 52.037 0.143 0.000 0.756 271 A CB -0.839 18.214 19.000 0.088 0.000 0.813 271 A HN 0.184 nan 8.150 nan 0.000 0.471 272 H N -1.799 117.331 119.070 0.100 0.000 3.766 272 H HA 0.475 5.039 4.556 0.013 0.000 0.238 272 H C 1.972 177.382 175.328 0.136 0.000 1.565 272 H CA 0.354 56.462 56.048 0.101 0.000 1.479 272 H CB -0.343 29.458 29.762 0.066 0.000 0.719 272 H HN 0.031 nan 8.280 nan 0.000 0.717 273 G N -0.715 107.984 108.800 -0.168 0.000 2.462 273 G HA2 -0.195 3.773 3.960 0.013 0.000 0.220 273 G HA3 -0.195 3.773 3.960 0.013 0.000 0.220 273 G C 1.524 176.526 174.900 0.170 0.000 1.121 273 G CA 0.805 45.803 45.100 -0.170 0.000 0.758 273 G HN 0.631 nan 8.290 nan 0.000 0.559 274 G N 0.800 109.712 108.800 0.187 0.000 2.498 274 G HA2 0.090 4.058 3.960 0.013 0.000 0.219 274 G HA3 0.090 4.058 3.960 0.013 0.000 0.219 274 G C 1.869 176.921 174.900 0.254 0.000 1.119 274 G CA 1.227 46.480 45.100 0.255 0.000 0.766 274 G HN 0.605 nan 8.290 nan 0.000 0.552 275 A N 2.067 125.042 122.820 0.258 0.000 1.978 275 A HA -0.155 4.172 4.320 0.013 0.000 0.220 275 A C 2.228 179.974 177.584 0.271 0.000 1.170 275 A CA 2.044 54.236 52.037 0.258 0.000 0.636 275 A CB -0.453 18.715 19.000 0.279 0.000 0.810 275 A HN 0.556 nan 8.150 nan 0.000 0.448 276 N N 0.363 119.254 118.700 0.318 0.000 2.244 276 N HA -0.191 4.557 4.740 0.013 0.000 0.183 276 N C 1.465 177.204 175.510 0.383 0.000 1.016 276 N CA 1.720 54.951 53.050 0.301 0.000 0.866 276 N CB -0.624 38.035 38.487 0.287 0.000 0.980 276 N HN 0.716 nan 8.380 nan 0.000 0.430 277 E N 0.165 120.604 120.200 0.397 0.000 2.107 277 E HA 0.034 4.392 4.350 0.013 0.000 0.191 277 E C 1.822 178.561 176.600 0.231 0.000 0.982 277 E CA 0.823 57.431 56.400 0.347 0.000 0.809 277 E CB -0.199 29.663 29.700 0.271 0.000 0.756 277 E HN 0.434 nan 8.360 nan 0.000 0.459 278 A N 0.580 123.524 122.820 0.207 0.000 1.972 278 A HA -0.126 4.202 4.320 0.013 0.000 0.219 278 A C 2.354 180.011 177.584 0.122 0.000 1.169 278 A CA 1.258 53.388 52.037 0.155 0.000 0.635 278 A CB -0.587 18.509 19.000 0.161 0.000 0.810 278 A HN 0.231 nan 8.150 nan 0.000 0.446 279 V N -0.587 119.403 119.914 0.127 0.000 2.343 279 V HA -0.234 3.894 4.120 0.013 0.000 0.247 279 V C 2.490 178.576 176.094 -0.013 0.000 1.051 279 V CA 1.977 64.299 62.300 0.036 0.000 1.036 279 V CB -0.639 31.171 31.823 -0.022 0.000 0.654 279 V HN 0.516 nan 8.190 nan 0.000 0.451 280 L N -0.474 120.791 121.223 0.071 0.000 2.141 280 L HA -0.122 4.226 4.340 0.013 0.000 0.209 280 L C 2.386 179.271 176.870 0.024 0.000 1.094 280 L CA 1.812 56.691 54.840 0.065 0.000 0.763 280 L CB -0.609 41.573 42.059 0.206 0.000 0.908 280 L HN 0.240 nan 8.230 nan 0.000 0.437 281 K N -1.089 119.334 120.400 0.039 0.000 2.097 281 K HA -0.184 4.144 4.320 0.013 0.000 0.205 281 K C 2.099 178.685 176.600 -0.024 0.000 1.050 281 K CA 1.565 57.864 56.287 0.019 0.000 0.938 281 K CB -0.207 32.321 32.500 0.046 0.000 0.718 281 K HN 0.313 nan 8.250 nan 0.000 0.442 282 M N 1.072 120.644 119.600 -0.046 0.000 2.086 282 M HA -0.182 4.306 4.480 0.013 0.000 0.261 282 M C 1.872 178.025 176.300 -0.245 0.000 1.067 282 M CA 1.631 56.837 55.300 -0.156 0.000 1.116 282 M CB -0.061 32.446 32.600 -0.155 0.000 1.348 282 M HN 0.093 nan 8.290 nan 0.000 0.407 283 L N 0.252 121.361 121.223 -0.189 0.000 2.083 283 L HA -0.137 4.211 4.340 0.013 0.000 0.209 283 L C 2.803 179.603 176.870 -0.118 0.000 1.083 283 L CA 1.123 55.857 54.840 -0.178 0.000 0.752 283 L CB -0.989 40.977 42.059 -0.155 0.000 0.899 283 L HN 0.428 nan 8.230 nan 0.000 0.433 284 A N -0.077 122.697 122.820 -0.076 0.000 1.930 284 A HA -0.220 4.108 4.320 0.013 0.000 0.217 284 A C 2.432 179.986 177.584 -0.049 0.000 1.175 284 A CA 1.531 53.541 52.037 -0.045 0.000 0.627 284 A CB -0.491 18.497 19.000 -0.021 0.000 0.815 284 A HN 0.303 nan 8.150 nan 0.000 0.443 285 R N -0.437 120.024 120.500 -0.065 0.000 2.092 285 R HA -0.011 4.337 4.340 0.013 0.000 0.231 285 R C 1.911 178.171 176.300 -0.066 0.000 1.119 285 R CA 1.419 57.489 56.100 -0.051 0.000 0.970 285 R CB -0.337 29.939 30.300 -0.041 0.000 0.864 285 R HN 0.574 nan 8.270 nan 0.000 0.440 286 I N -0.548 119.942 120.570 -0.134 0.000 2.226 286 I HA -0.188 3.990 4.170 0.013 0.000 0.245 286 I C 2.003 178.086 176.117 -0.058 0.000 1.100 286 I CA 1.466 62.694 61.300 -0.120 0.000 1.374 286 I CB -0.351 37.522 38.000 -0.210 0.000 1.057 286 I HN 0.596 nan 8.210 nan 0.000 0.413 287 G N 1.275 110.040 108.800 -0.058 0.000 3.548 287 G HA2 -0.339 3.629 3.960 0.013 0.000 0.224 287 G HA3 -0.339 3.629 3.960 0.013 0.000 0.224 287 G C 0.461 175.349 174.900 -0.020 0.000 1.351 287 G CA 0.705 45.787 45.100 -0.030 0.000 0.905 287 G HN 0.521 nan 8.290 nan 0.000 0.561 288 K N 0.599 120.991 120.400 -0.014 0.000 2.512 288 K HA 0.617 4.945 4.320 0.013 0.000 0.263 288 K C 1.215 177.817 176.600 0.004 0.000 0.966 288 K CA -0.217 56.069 56.287 -0.002 0.000 0.851 288 K CB 1.787 34.290 32.500 0.004 0.000 1.395 288 K HN 0.393 nan 8.250 nan 0.000 0.440 289 K N 0.994 121.402 120.400 0.012 0.000 2.127 289 K HA -0.290 4.037 4.320 0.013 0.000 0.208 289 K C 1.346 177.961 176.600 0.025 0.000 1.047 289 K CA 2.436 58.736 56.287 0.021 0.000 0.927 289 K CB -0.313 32.204 32.500 0.029 0.000 0.716 289 K HN 0.810 nan 8.250 nan 0.000 0.450 290 E N 0.639 120.852 120.200 0.023 0.000 2.333 290 E HA -0.160 4.198 4.350 0.013 0.000 0.198 290 E C 0.958 177.576 176.600 0.030 0.000 1.007 290 E CA 1.018 57.434 56.400 0.025 0.000 0.845 290 E CB -0.174 29.539 29.700 0.021 0.000 0.766 290 E HN 0.356 nan 8.360 nan 0.000 0.507 291 N N 0.337 119.055 118.700 0.030 0.000 2.280 291 N HA 0.144 4.892 4.740 0.013 0.000 0.192 291 N C 1.438 176.991 175.510 0.070 0.000 1.109 291 N CA 0.161 53.236 53.050 0.042 0.000 0.855 291 N CB 0.188 38.693 38.487 0.029 0.000 0.974 291 N HN 0.300 nan 8.380 nan 0.000 0.482 292 I N 1.674 122.282 120.570 0.063 0.000 2.179 292 I HA -0.154 4.024 4.170 0.013 0.000 0.242 292 I C -0.676 175.515 176.117 0.123 0.000 1.088 292 I CA 1.217 62.575 61.300 0.098 0.000 1.357 292 I CB -1.089 36.948 38.000 0.062 0.000 1.051 292 I HN 0.004 nan 8.210 nan 0.000 0.409 293 P HA -0.216 nan 4.420 nan 0.000 0.216 293 P C 1.422 178.755 177.300 0.054 0.000 1.153 293 P CA 1.912 65.046 63.100 0.057 0.000 0.858 293 P CB -0.047 31.676 31.700 0.039 0.000 0.789 294 A N -1.453 121.409 122.820 0.069 0.000 1.933 294 A HA -0.192 4.136 4.320 0.013 0.000 0.218 294 A C 2.090 179.716 177.584 0.071 0.000 1.175 294 A CA 1.302 53.373 52.037 0.057 0.000 0.628 294 A CB -1.759 17.280 19.000 0.064 0.000 0.814 294 A HN 0.167 nan 8.150 nan 0.000 0.444 295 F N 0.681 120.624 119.950 -0.011 0.000 2.146 295 F HA -0.096 4.439 4.527 0.013 0.000 0.298 295 F C 1.914 177.703 175.800 -0.019 0.000 1.096 295 F CA 1.174 59.167 58.000 -0.012 0.000 1.275 295 F CB -0.062 38.933 39.000 -0.008 0.000 1.008 295 F HN 0.121 nan 8.300 nan 0.000 0.480 296 I N 0.769 121.307 120.570 -0.054 0.000 2.286 296 I HA -0.257 3.921 4.170 0.013 0.000 0.248 296 I C 2.684 178.685 176.117 -0.193 0.000 1.115 296 I CA 1.396 62.623 61.300 -0.122 0.000 1.392 296 I CB -1.997 36.019 38.000 0.026 0.000 1.065 296 I HN 0.260 nan 8.210 nan 0.000 0.418 297 A N 0.279 123.019 122.820 -0.135 0.000 1.902 297 A HA -0.226 4.101 4.320 0.013 0.000 0.217 297 A C 2.252 179.715 177.584 -0.201 0.000 1.181 297 A CA 1.322 53.277 52.037 -0.137 0.000 0.623 297 A CB -0.550 18.407 19.000 -0.072 0.000 0.818 297 A HN 0.488 nan 8.150 nan 0.000 0.443 298 Q N -0.552 119.104 119.800 -0.240 0.000 2.079 298 Q HA -0.101 4.247 4.340 0.013 0.000 0.200 298 Q C 2.136 177.930 176.000 -0.343 0.000 0.974 298 Q CA 1.529 57.179 55.803 -0.254 0.000 0.840 298 Q CB -0.332 28.260 28.738 -0.244 0.000 0.898 298 Q HN 0.494 nan 8.270 nan 0.000 0.430 299 V N 1.316 120.931 119.914 -0.499 0.000 2.343 299 V HA -0.264 3.864 4.120 0.013 0.000 0.247 299 V C 1.807 177.548 176.094 -0.588 0.000 1.051 299 V CA 1.851 63.856 62.300 -0.491 0.000 1.036 299 V CB -0.313 31.238 31.823 -0.455 0.000 0.654 299 V HN 0.285 nan 8.190 nan 0.000 0.451 300 K N -0.272 119.747 120.400 -0.634 0.000 2.432 300 K HA -0.035 4.293 4.320 0.013 0.000 0.196 300 K C 0.689 177.080 176.600 -0.349 0.000 1.038 300 K CA 0.183 56.019 56.287 -0.752 0.000 0.986 300 K CB -0.076 32.099 32.500 -0.541 0.000 0.782 300 K HN 0.348 nan 8.250 nan 0.000 0.485 301 D N 1.751 122.000 120.400 -0.252 0.000 2.346 301 D HA -0.012 4.636 4.640 0.013 0.000 0.260 301 D C 0.494 176.732 176.300 -0.103 0.000 1.252 301 D CA 0.319 54.234 54.000 -0.142 0.000 0.895 301 D CB 0.744 41.469 40.800 -0.125 0.000 1.097 301 D HN -0.041 nan 8.370 nan 0.000 0.489 302 K N 2.787 123.151 120.400 -0.060 0.000 2.218 302 K HA -0.137 4.191 4.320 0.013 0.000 0.205 302 K C 0.666 177.249 176.600 -0.028 0.000 1.046 302 K CA 0.865 57.135 56.287 -0.028 0.000 0.933 302 K CB 0.114 32.607 32.500 -0.011 0.000 0.728 302 K HN 0.434 nan 8.250 nan 0.000 0.454 303 N N 0.214 118.893 118.700 -0.034 0.000 2.270 303 N HA -0.024 4.724 4.740 0.013 0.000 0.198 303 N C 1.259 176.751 175.510 -0.030 0.000 1.117 303 N CA 0.393 53.428 53.050 -0.026 0.000 0.845 303 N CB 0.781 39.255 38.487 -0.022 0.000 0.980 303 N HN 0.170 nan 8.380 nan 0.000 0.486 304 S N -0.679 114.994 115.700 -0.045 0.000 2.470 304 S HA 0.182 4.660 4.470 0.013 0.000 0.222 304 S C 1.695 176.277 174.600 -0.030 0.000 1.024 304 S CA 0.891 59.064 58.200 -0.045 0.000 0.931 304 S CB 0.102 63.256 63.200 -0.077 0.000 0.791 304 S HN 0.314 nan 8.310 nan 0.000 0.513 305 G N 0.703 109.487 108.800 -0.026 0.000 2.304 305 G HA2 -0.280 3.688 3.960 0.013 0.000 0.252 305 G HA3 -0.280 3.688 3.960 0.013 0.000 0.252 305 G C 0.203 175.102 174.900 -0.001 0.000 1.014 305 G CA 0.190 45.287 45.100 -0.006 0.000 0.619 305 G HN 0.810 nan 8.290 nan 0.000 0.525 306 V N 1.640 121.538 119.914 -0.028 0.000 2.599 306 V HA 0.414 4.542 4.120 0.013 0.000 0.300 306 V C 0.679 176.746 176.094 -0.045 0.000 1.034 306 V CA 0.790 63.072 62.300 -0.031 0.000 1.115 306 V CB 1.189 32.950 31.823 -0.105 0.000 0.934 306 V HN 0.448 nan 8.190 nan 0.000 0.485 307 K N 3.421 123.850 120.400 0.050 0.000 2.395 307 K HA 0.568 4.896 4.320 0.013 0.000 0.247 307 K C -1.067 175.670 176.600 0.229 0.000 0.973 307 K CA -1.139 55.211 56.287 0.104 0.000 0.828 307 K CB 2.161 34.749 32.500 0.147 0.000 1.272 307 K HN 0.435 nan 8.250 nan 0.000 0.439 308 L N 3.505 124.889 121.223 0.269 0.000 2.385 308 L HA 0.204 4.552 4.340 0.013 0.000 0.285 308 L C -0.684 176.417 176.870 0.385 0.000 1.125 308 L CA 0.091 55.154 54.840 0.371 0.000 0.890 308 L CB -0.010 42.160 42.059 0.185 0.000 1.251 308 L HN 0.516 nan 8.230 nan 0.000 0.445 309 M N 4.453 124.279 119.600 0.376 0.000 2.248 309 M HA 0.250 4.738 4.480 0.013 0.000 0.345 309 M C 1.443 178.015 176.300 0.453 0.000 1.243 309 M CA 0.773 56.278 55.300 0.341 0.000 1.090 309 M CB -0.280 32.472 32.600 0.252 0.000 1.683 309 M HN 0.827 nan 8.290 nan 0.000 0.450 310 G N 2.105 111.174 108.800 0.449 0.000 2.175 310 G HA2 -0.233 3.735 3.960 0.013 0.000 0.244 310 G HA3 -0.233 3.735 3.960 0.013 0.000 0.244 310 G C -0.329 174.888 174.900 0.529 0.000 0.982 310 G CA -0.483 44.948 45.100 0.552 0.000 0.641 310 G HN 0.526 nan 8.290 nan 0.000 0.527 311 F N 0.563 120.653 119.950 0.233 0.000 2.563 311 F HA 0.684 5.219 4.527 0.013 0.000 0.316 311 F C 0.755 176.679 175.800 0.206 0.000 1.076 311 F CA 0.262 58.350 58.000 0.146 0.000 0.921 311 F CB 2.249 41.318 39.000 0.114 0.000 1.209 311 F HN 1.131 nan 8.300 nan 0.000 0.462 312 G N 2.224 111.209 108.800 0.309 0.000 2.692 312 G HA2 0.200 4.168 3.960 0.013 0.000 0.686 312 G HA3 0.200 4.168 3.960 0.013 0.000 0.686 312 G C -1.825 173.267 174.900 0.319 0.000 1.243 312 G CA -0.823 44.453 45.100 0.293 0.000 0.782 312 G HN 1.077 nan 8.290 nan 0.000 0.625 313 H N 0.543 119.718 119.070 0.176 0.000 3.121 313 H HA 0.393 4.957 4.556 0.013 0.000 0.337 313 H C 1.154 176.548 175.328 0.110 0.000 1.198 313 H CA -0.188 55.963 56.048 0.172 0.000 1.274 313 H CB 1.753 31.670 29.762 0.260 0.000 1.954 313 H HN 0.656 nan 8.280 nan 0.000 0.531 314 R N 2.288 122.701 120.500 -0.144 0.000 2.075 314 R HA -0.026 4.322 4.340 0.013 0.000 0.232 314 R C 0.834 177.188 176.300 0.091 0.000 1.126 314 R CA 2.330 58.416 56.100 -0.023 0.000 0.963 314 R CB -0.486 29.756 30.300 -0.096 0.000 0.858 314 R HN 0.342 nan 8.270 nan 0.000 0.435 315 V N -0.941 119.126 119.914 0.255 0.000 2.521 315 V HA 0.098 4.226 4.120 0.013 0.000 0.239 315 V C 0.510 176.614 176.094 0.017 0.000 1.053 315 V CA 0.323 62.664 62.300 0.069 0.000 1.073 315 V CB -0.436 31.313 31.823 -0.123 0.000 0.746 315 V HN 0.118 nan 8.190 nan 0.000 0.476 316 Y N 1.636 122.017 120.300 0.135 0.000 2.620 316 Y HA 0.131 4.689 4.550 0.013 0.000 0.330 316 Y C 1.026 176.945 175.900 0.033 0.000 1.186 316 Y CA 0.252 58.321 58.100 -0.052 0.000 1.467 316 Y CB 0.431 38.752 38.460 -0.232 0.000 1.262 316 Y HN 0.015 nan 8.280 nan 0.000 0.550 317 K N 3.131 123.621 120.400 0.150 0.000 3.123 317 K HA 0.248 4.575 4.320 0.013 0.000 0.209 317 K C -0.911 175.675 176.600 -0.024 0.000 1.132 317 K CA -0.188 56.179 56.287 0.134 0.000 0.992 317 K CB 0.030 32.591 32.500 0.102 0.000 0.773 317 K HN 0.667 nan 8.250 nan 0.000 0.458 318 N N -0.238 118.262 118.700 -0.332 0.000 3.339 318 N HA 0.270 5.018 4.740 0.013 0.000 0.275 318 N C -1.286 173.580 175.510 -1.074 0.000 1.514 318 N CA -0.603 51.833 53.050 -1.023 0.000 0.879 318 N CB 0.440 38.686 38.487 -0.402 0.000 1.557 318 N HN -0.124 nan 8.380 nan 0.000 0.524 319 F N 1.203 120.614 119.950 -0.898 0.000 2.572 319 F HA 0.083 4.618 4.527 0.013 0.000 0.370 319 F C 1.368 176.811 175.800 -0.595 0.000 1.103 319 F CA 0.192 57.868 58.000 -0.539 0.000 1.286 319 F CB 0.312 39.105 39.000 -0.346 0.000 1.105 319 F HN 0.233 nan 8.300 nan 0.000 0.583 320 D N 6.055 126.179 120.400 -0.460 0.000 2.343 320 D HA 0.072 4.720 4.640 0.013 0.000 0.255 320 D C -1.442 174.570 176.300 -0.480 0.000 1.187 320 D CA -2.298 51.155 54.000 -0.911 0.000 0.875 320 D CB 1.333 41.779 40.800 -0.589 0.000 1.136 320 D HN 0.161 nan 8.370 nan 0.000 0.469 321 P HA -0.157 nan 4.420 nan 0.000 0.219 321 P C 1.005 178.212 177.300 -0.156 0.000 1.146 321 P CA 0.957 63.926 63.100 -0.219 0.000 0.808 321 P CB 0.395 32.006 31.700 -0.150 0.000 0.779 322 R N -0.059 120.339 120.500 -0.170 0.000 2.115 322 R HA 0.044 4.392 4.340 0.013 0.000 0.230 322 R C 2.560 178.803 176.300 -0.094 0.000 1.111 322 R CA 1.222 57.244 56.100 -0.131 0.000 0.976 322 R CB -0.880 29.316 30.300 -0.174 0.000 0.870 322 R HN 0.154 nan 8.270 nan 0.000 0.445 323 A N 1.754 124.530 122.820 -0.074 0.000 1.898 323 A HA -0.181 4.146 4.320 0.013 0.000 0.216 323 A C 1.830 179.448 177.584 0.057 0.000 1.181 323 A CA 1.322 53.394 52.037 0.058 0.000 0.620 323 A CB -0.187 18.866 19.000 0.089 0.000 0.819 323 A HN 0.197 nan 8.150 nan 0.000 0.442 324 K N -0.255 120.125 120.400 -0.033 0.000 2.026 324 K HA -0.054 4.273 4.320 0.013 0.000 0.208 324 K C 1.738 178.288 176.600 -0.084 0.000 1.048 324 K CA 1.659 57.895 56.287 -0.085 0.000 0.929 324 K CB -0.407 32.013 32.500 -0.133 0.000 0.713 324 K HN 0.511 nan 8.250 nan 0.000 0.439 325 I N 0.501 121.029 120.570 -0.070 0.000 2.286 325 I HA -0.251 3.927 4.170 0.013 0.000 0.248 325 I C 2.495 178.583 176.117 -0.049 0.000 1.115 325 I CA 0.808 62.074 61.300 -0.057 0.000 1.392 325 I CB -0.110 37.861 38.000 -0.048 0.000 1.065 325 I HN 0.162 nan 8.210 nan 0.000 0.418 326 M N 0.498 120.076 119.600 -0.037 0.000 2.086 326 M HA -0.256 4.231 4.480 0.013 0.000 0.261 326 M C 2.312 178.566 176.300 -0.077 0.000 1.067 326 M CA 1.868 57.159 55.300 -0.016 0.000 1.116 326 M CB -0.468 32.168 32.600 0.060 0.000 1.348 326 M HN 0.143 nan 8.290 nan 0.000 0.407 327 Q N -0.714 118.974 119.800 -0.187 0.000 2.084 327 Q HA -0.296 4.051 4.340 0.013 0.000 0.202 327 Q C 2.089 177.983 176.000 -0.176 0.000 0.978 327 Q CA 2.180 57.719 55.803 -0.440 0.000 0.844 327 Q CB -0.195 28.166 28.738 -0.627 0.000 0.898 327 Q HN 0.716 nan 8.270 nan 0.000 0.426 328 Q N -0.560 119.190 119.800 -0.084 0.000 2.079 328 Q HA -0.127 4.221 4.340 0.013 0.000 0.200 328 Q C 1.711 177.711 176.000 0.000 0.000 0.974 328 Q CA 2.201 58.000 55.803 -0.006 0.000 0.840 328 Q CB -0.186 28.530 28.738 -0.036 0.000 0.898 328 Q HN 0.303 nan 8.270 nan 0.000 0.430 329 T N -0.182 114.354 114.554 -0.030 0.000 2.833 329 T HA -0.157 4.201 4.350 0.013 0.000 0.269 329 T C 1.892 176.571 174.700 -0.035 0.000 1.054 329 T CA 1.086 63.174 62.100 -0.019 0.000 1.135 329 T CB -0.572 68.288 68.868 -0.014 0.000 0.869 329 T HN 0.411 nan 8.240 nan 0.000 0.466 330 C N 0.941 120.190 119.300 -0.086 0.000 2.413 330 C HA -0.116 4.352 4.460 0.013 0.000 0.278 330 C C 2.684 177.584 174.990 -0.150 0.000 1.224 330 C CA 0.438 59.367 59.018 -0.148 0.000 1.732 330 C CB -1.192 26.385 27.740 -0.271 0.000 2.050 330 C HN 0.612 nan 8.230 nan 0.000 0.463 331 H N 0.474 119.501 119.070 -0.072 0.000 2.353 331 H HA -0.107 4.456 4.556 0.013 0.000 0.300 331 H C 2.197 177.500 175.328 -0.042 0.000 1.090 331 H CA 1.715 57.729 56.048 -0.056 0.000 1.327 331 H CB -0.503 29.219 29.762 -0.068 0.000 1.383 331 H HN 0.665 nan 8.280 nan 0.000 0.508 332 E N 0.152 120.400 120.200 0.080 0.000 2.058 332 E HA -0.118 4.240 4.350 0.013 0.000 0.194 332 E C 2.483 179.093 176.600 0.016 0.000 0.997 332 E CA 1.158 57.579 56.400 0.035 0.000 0.801 332 E CB 0.038 29.749 29.700 0.018 0.000 0.746 332 E HN 0.116 nan 8.360 nan 0.000 0.450 333 V N 1.619 121.534 119.914 0.002 0.000 2.261 333 V HA -0.272 3.856 4.120 0.013 0.000 0.246 333 V C 2.375 178.464 176.094 -0.009 0.000 1.047 333 V CA 1.598 63.894 62.300 -0.007 0.000 1.015 333 V CB -0.524 31.289 31.823 -0.017 0.000 0.642 333 V HN 0.262 nan 8.190 nan 0.000 0.446 334 L N -0.378 120.835 121.223 -0.016 0.000 2.042 334 L HA -0.218 4.130 4.340 0.013 0.000 0.210 334 L C 2.624 179.496 176.870 0.004 0.000 1.076 334 L CA 2.096 56.928 54.840 -0.013 0.000 0.749 334 L CB -1.176 40.869 42.059 -0.023 0.000 0.893 334 L HN 0.375 nan 8.230 nan 0.000 0.432 335 T N -0.606 113.960 114.554 0.020 0.000 2.643 335 T HA -0.203 4.155 4.350 0.013 0.000 0.264 335 T C 1.723 176.427 174.700 0.006 0.000 1.045 335 T CA 1.532 63.644 62.100 0.019 0.000 1.155 335 T CB -0.252 68.633 68.868 0.027 0.000 0.863 335 T HN 0.396 nan 8.240 nan 0.000 0.420 336 E N 0.752 120.954 120.200 0.004 0.000 2.209 336 E HA -0.067 4.291 4.350 0.013 0.000 0.196 336 E C 1.816 178.412 176.600 -0.007 0.000 0.993 336 E CA 0.754 57.153 56.400 -0.002 0.000 0.819 336 E CB -0.249 29.450 29.700 -0.001 0.000 0.745 336 E HN 0.443 nan 8.360 nan 0.000 0.477 337 L N -0.439 120.779 121.223 -0.009 0.000 2.592 337 L HA 0.154 4.502 4.340 0.013 0.000 0.227 337 L C 1.151 178.014 176.870 -0.013 0.000 1.127 337 L CA 0.175 55.006 54.840 -0.015 0.000 0.884 337 L CB 0.077 42.123 42.059 -0.020 0.000 1.065 337 L HN 0.214 nan 8.230 nan 0.000 0.457 338 G N 1.532 110.327 108.800 -0.008 0.000 2.198 338 G HA2 -0.290 3.678 3.960 0.013 0.000 0.257 338 G HA3 -0.290 3.678 3.960 0.013 0.000 0.257 338 G C -0.038 174.859 174.900 -0.005 0.000 1.042 338 G CA -0.080 45.017 45.100 -0.006 0.000 0.791 338 G HN 0.320 nan 8.290 nan 0.000 0.502 339 I N -0.181 120.386 120.570 -0.004 0.000 2.328 339 I HA 0.286 4.464 4.170 0.013 0.000 0.287 339 I C 1.356 177.476 176.117 0.005 0.000 1.012 339 I CA -0.722 60.576 61.300 -0.003 0.000 1.195 339 I CB 1.391 39.385 38.000 -0.009 0.000 1.350 339 I HN 0.047 nan 8.210 nan 0.000 0.464 340 K N 2.652 123.056 120.400 0.007 0.000 2.228 340 K HA 0.006 4.334 4.320 0.013 0.000 0.202 340 K C -0.056 176.558 176.600 0.022 0.000 1.051 340 K CA 0.779 57.075 56.287 0.015 0.000 0.960 340 K CB 0.081 32.588 32.500 0.011 0.000 0.743 340 K HN 0.537 nan 8.250 nan 0.000 0.458 341 D N -0.263 120.146 120.400 0.015 0.000 2.859 341 D HA 0.101 4.748 4.640 0.013 0.000 0.223 341 D C -2.051 174.253 176.300 0.006 0.000 1.218 341 D CA -0.669 53.342 54.000 0.017 0.000 0.850 341 D CB 1.597 42.408 40.800 0.018 0.000 1.656 341 D HN -0.177 nan 8.370 nan 0.000 0.484 342 D N 3.619 124.020 120.400 0.003 0.000 2.420 342 D HA 0.303 4.950 4.640 0.013 0.000 0.255 342 D C -1.977 174.324 176.300 0.002 0.000 1.185 342 D CA -2.149 51.846 54.000 -0.007 0.000 0.904 342 D CB 2.197 42.978 40.800 -0.030 0.000 1.102 342 D HN 0.091 nan 8.370 nan 0.000 0.534 343 P HA -0.147 nan 4.420 nan 0.000 0.216 343 P C 1.583 178.888 177.300 0.007 0.000 1.150 343 P CA 0.441 63.546 63.100 0.009 0.000 0.843 343 P CB 0.447 32.150 31.700 0.005 0.000 0.787 344 L N -1.079 120.144 121.223 -0.001 0.000 2.056 344 L HA -0.106 4.241 4.340 0.013 0.000 0.207 344 L C 2.135 179.004 176.870 -0.001 0.000 1.078 344 L CA 1.590 56.424 54.840 -0.010 0.000 0.749 344 L CB -1.419 40.633 42.059 -0.011 0.000 0.901 344 L HN -0.116 nan 8.230 nan 0.000 0.433 345 L N -0.639 120.590 121.223 0.010 0.000 2.056 345 L HA -0.182 4.165 4.340 0.013 0.000 0.207 345 L C 2.015 178.938 176.870 0.089 0.000 1.078 345 L CA 1.865 56.732 54.840 0.046 0.000 0.749 345 L CB -0.979 41.058 42.059 -0.036 0.000 0.901 345 L HN 0.283 nan 8.230 nan 0.000 0.433 346 D N -0.427 120.009 120.400 0.060 0.000 2.149 346 D HA -0.200 4.448 4.640 0.013 0.000 0.198 346 D C 2.179 178.529 176.300 0.084 0.000 0.990 346 D CA 1.477 55.524 54.000 0.078 0.000 0.839 346 D CB -0.223 40.610 40.800 0.055 0.000 0.948 346 D HN 0.323 nan 8.370 nan 0.000 0.460 347 L N 0.930 122.185 121.223 0.053 0.000 2.056 347 L HA -0.012 4.336 4.340 0.013 0.000 0.207 347 L C 2.152 179.060 176.870 0.063 0.000 1.078 347 L CA 1.600 56.462 54.840 0.037 0.000 0.749 347 L CB -0.880 41.175 42.059 -0.006 0.000 0.901 347 L HN -0.032 nan 8.230 nan 0.000 0.433 348 A N -1.203 121.650 122.820 0.056 0.000 1.902 348 A HA -0.151 4.177 4.320 0.013 0.000 0.217 348 A C 2.292 180.097 177.584 0.369 0.000 1.181 348 A CA 1.956 54.037 52.037 0.074 0.000 0.623 348 A CB -1.106 17.794 19.000 -0.166 0.000 0.818 348 A HN 0.289 nan 8.150 nan 0.000 0.443 349 V N 0.109 120.242 119.914 0.364 0.000 2.332 349 V HA -0.220 3.908 4.120 0.013 0.000 0.248 349 V C 2.658 178.903 176.094 0.252 0.000 1.055 349 V CA 2.209 64.734 62.300 0.374 0.000 1.038 349 V CB -0.628 31.359 31.823 0.273 0.000 0.651 349 V HN 0.511 nan 8.190 nan 0.000 0.450 350 E N -0.303 120.002 120.200 0.175 0.000 2.072 350 E HA -0.183 4.175 4.350 0.013 0.000 0.191 350 E C 2.082 178.747 176.600 0.108 0.000 0.985 350 E CA 1.067 57.538 56.400 0.119 0.000 0.801 350 E CB -0.389 29.360 29.700 0.082 0.000 0.750 350 E HN 0.463 nan 8.360 nan 0.000 0.452 351 L N 1.686 122.989 121.223 0.134 0.000 2.046 351 L HA -0.155 4.193 4.340 0.013 0.000 0.208 351 L C 2.265 179.161 176.870 0.044 0.000 1.077 351 L CA 2.043 56.943 54.840 0.099 0.000 0.747 351 L CB -0.522 41.635 42.059 0.163 0.000 0.896 351 L HN 0.109 nan 8.230 nan 0.000 0.432 352 E N -0.464 119.842 120.200 0.177 0.000 2.077 352 E HA -0.312 4.046 4.350 0.013 0.000 0.193 352 E C 2.263 178.924 176.600 0.102 0.000 0.989 352 E CA 1.479 57.955 56.400 0.126 0.000 0.800 352 E CB -0.118 29.709 29.700 0.212 0.000 0.746 352 E HN 0.548 nan 8.360 nan 0.000 0.452 353 K N 0.430 120.898 120.400 0.114 0.000 2.009 353 K HA -0.166 4.162 4.320 0.013 0.000 0.210 353 K C 2.216 178.835 176.600 0.032 0.000 1.049 353 K CA 1.727 58.069 56.287 0.091 0.000 0.929 353 K CB -0.178 32.378 32.500 0.094 0.000 0.714 353 K HN 0.155 nan 8.250 nan 0.000 0.440 354 I N 0.841 121.410 120.570 -0.002 0.000 2.179 354 I HA -0.285 3.893 4.170 0.013 0.000 0.242 354 I C 2.480 178.526 176.117 -0.119 0.000 1.088 354 I CA 1.284 62.566 61.300 -0.031 0.000 1.357 354 I CB -0.347 37.642 38.000 -0.017 0.000 1.051 354 I HN 0.309 nan 8.210 nan 0.000 0.409 355 A N 0.778 123.408 122.820 -0.317 0.000 1.877 355 A HA -0.171 4.157 4.320 0.013 0.000 0.216 355 A C 2.257 179.610 177.584 -0.385 0.000 1.186 355 A CA 1.439 53.017 52.037 -0.764 0.000 0.620 355 A CB -0.958 17.145 19.000 -1.496 0.000 0.822 355 A HN 0.406 nan 8.150 nan 0.000 0.443 356 L N 0.576 121.719 121.223 -0.134 0.000 2.353 356 L HA -0.127 4.220 4.340 0.013 0.000 0.220 356 L C 2.499 179.392 176.870 0.039 0.000 1.133 356 L CA 1.332 56.173 54.840 0.001 0.000 0.798 356 L CB -0.257 41.862 42.059 0.100 0.000 0.922 356 L HN 0.626 nan 8.230 nan 0.000 0.445 357 S N -3.072 112.653 115.700 0.041 0.000 2.556 357 S HA 0.010 4.488 4.470 0.013 0.000 0.216 357 S C 0.609 175.261 174.600 0.088 0.000 0.970 357 S CA -0.496 57.743 58.200 0.064 0.000 0.912 357 S CB -0.039 63.195 63.200 0.056 0.000 0.790 357 S HN 0.259 nan 8.310 nan 0.000 0.504 358 D N 1.601 122.083 120.400 0.137 0.000 2.249 358 D HA 0.197 4.845 4.640 0.013 0.000 0.246 358 D C 0.093 176.534 176.300 0.235 0.000 1.114 358 D CA -0.120 54.007 54.000 0.212 0.000 0.854 358 D CB 1.679 42.677 40.800 0.330 0.000 1.132 358 D HN 0.015 nan 8.370 nan 0.000 0.461 359 D N 2.388 122.873 120.400 0.141 0.000 2.265 359 D HA -0.242 4.406 4.640 0.013 0.000 0.208 359 D C 1.510 177.838 176.300 0.046 0.000 0.977 359 D CA 0.948 54.998 54.000 0.083 0.000 0.871 359 D CB -0.104 40.725 40.800 0.049 0.000 0.925 359 D HN 0.547 nan 8.370 nan 0.000 0.485 360 Y N -0.362 119.888 120.300 -0.083 0.000 2.181 360 Y HA -0.195 4.362 4.550 0.013 0.000 0.288 360 Y C 1.459 177.126 175.900 -0.389 0.000 1.146 360 Y CA 1.637 59.560 58.100 -0.293 0.000 1.164 360 Y CB -0.393 37.768 38.460 -0.499 0.000 0.982 360 Y HN -0.032 nan 8.280 nan 0.000 0.515 361 F N -1.431 118.569 119.950 0.082 0.000 2.234 361 F HA -0.079 4.456 4.527 0.013 0.000 0.296 361 F C 2.322 178.034 175.800 -0.146 0.000 1.089 361 F CA 1.013 58.998 58.000 -0.025 0.000 1.343 361 F CB -0.957 38.063 39.000 0.034 0.000 1.040 361 F HN -0.151 nan 8.300 nan 0.000 0.498 362 V N -0.021 119.923 119.914 0.050 0.000 2.295 362 V HA -0.257 3.871 4.120 0.013 0.000 0.246 362 V C 2.413 178.475 176.094 -0.055 0.000 1.049 362 V CA 1.657 63.938 62.300 -0.032 0.000 1.024 362 V CB -0.601 31.229 31.823 0.012 0.000 0.648 362 V HN 0.306 nan 8.190 nan 0.000 0.447 363 Q N -0.010 119.740 119.800 -0.082 0.000 2.170 363 Q HA -0.124 4.224 4.340 0.013 0.000 0.203 363 Q C 2.196 178.124 176.000 -0.120 0.000 0.976 363 Q CA 1.280 57.026 55.803 -0.095 0.000 0.858 363 Q CB -0.275 28.392 28.738 -0.119 0.000 0.907 363 Q HN 0.595 nan 8.270 nan 0.000 0.433 364 R N 0.548 120.934 120.500 -0.191 0.000 2.317 364 R HA 0.088 4.436 4.340 0.013 0.000 0.208 364 R C -0.050 176.218 176.300 -0.054 0.000 0.914 364 R CA -0.109 55.888 56.100 -0.173 0.000 1.060 364 R CB 0.229 30.326 30.300 -0.339 0.000 1.015 364 R HN 0.099 nan 8.270 nan 0.000 0.498 365 K N 1.098 121.481 120.400 -0.029 0.000 3.148 365 K HA -0.180 4.148 4.320 0.013 0.000 0.267 365 K C -0.917 175.740 176.600 0.096 0.000 0.996 365 K CA 0.472 56.801 56.287 0.070 0.000 0.737 365 K CB -1.488 31.112 32.500 0.166 0.000 1.308 365 K HN 0.260 nan 8.250 nan 0.000 0.470 366 L N 1.502 122.705 121.223 -0.033 0.000 2.264 366 L HA 0.449 4.796 4.340 0.013 0.000 0.289 366 L C 0.046 176.838 176.870 -0.130 0.000 1.044 366 L CA -0.707 54.216 54.840 0.139 0.000 0.807 366 L CB 0.319 42.624 42.059 0.409 0.000 1.192 366 L HN 0.017 nan 8.230 nan 0.000 0.425 367 Y N 2.667 122.827 120.300 -0.233 0.000 2.634 367 Y HA 0.499 5.057 4.550 0.013 0.000 0.340 367 Y C -2.274 172.855 175.900 -1.284 0.000 1.058 367 Y CA -2.776 54.838 58.100 -0.810 0.000 1.081 367 Y CB 1.249 39.238 38.460 -0.786 0.000 1.295 367 Y HN 0.397 nan 8.280 nan 0.000 0.487 368 P HA 0.067 nan 4.420 nan 0.000 0.268 368 P C -1.153 175.959 177.300 -0.315 0.000 1.205 368 P CA 0.041 62.552 63.100 -0.981 0.000 0.771 368 P CB 0.430 31.776 31.700 -0.589 0.000 0.858 369 N N 0.652 119.305 118.700 -0.079 0.000 2.741 369 N HA 0.184 4.932 4.740 0.013 0.000 0.310 369 N C 0.769 176.338 175.510 0.099 0.000 1.295 369 N CA -0.931 52.155 53.050 0.060 0.000 0.893 369 N CB -0.335 38.302 38.487 0.249 0.000 1.247 369 N HN 0.042 nan 8.380 nan 0.000 0.596 370 V N -0.266 119.687 119.914 0.064 0.000 2.546 370 V HA -0.234 3.894 4.120 0.013 0.000 0.254 370 V C 0.584 176.729 176.094 0.085 0.000 1.076 370 V CA 2.172 64.469 62.300 -0.005 0.000 1.087 370 V CB -0.760 30.963 31.823 -0.165 0.000 0.674 370 V HN 0.619 nan 8.190 nan 0.000 0.470 371 D N -1.238 119.276 120.400 0.190 0.000 2.347 371 D HA -0.079 4.569 4.640 0.013 0.000 0.213 371 D C 1.737 178.138 176.300 0.169 0.000 0.985 371 D CA 0.664 54.793 54.000 0.214 0.000 0.879 371 D CB -0.006 40.970 40.800 0.293 0.000 0.919 371 D HN 0.570 nan 8.370 nan 0.000 0.526 372 F N 0.320 120.277 119.950 0.013 0.000 2.134 372 F HA -0.192 4.342 4.527 0.013 0.000 0.299 372 F C 1.426 177.055 175.800 -0.286 0.000 1.097 372 F CA 1.404 59.323 58.000 -0.135 0.000 1.264 372 F CB -0.025 38.837 39.000 -0.229 0.000 1.001 372 F HN -0.074 nan 8.300 nan 0.000 0.479 373 Y N -1.276 119.083 120.300 0.098 0.000 2.445 373 Y HA 0.066 4.623 4.550 0.013 0.000 0.247 373 Y C 2.435 178.285 175.900 -0.084 0.000 1.129 373 Y CA 0.280 58.368 58.100 -0.021 0.000 1.251 373 Y CB -0.185 38.310 38.460 0.058 0.000 1.176 373 Y HN 0.032 nan 8.280 nan 0.000 0.522 374 S N -0.516 115.211 115.700 0.044 0.000 2.356 374 S HA -0.157 4.321 4.470 0.013 0.000 0.223 374 S C 2.305 176.729 174.600 -0.295 0.000 1.032 374 S CA 1.294 59.462 58.200 -0.054 0.000 1.005 374 S CB -1.110 62.103 63.200 0.022 0.000 0.867 374 S HN 0.436 nan 8.310 nan 0.000 0.449 375 G N 1.761 110.306 108.800 -0.424 0.000 2.422 375 G HA2 -0.066 3.902 3.960 0.013 0.000 0.218 375 G HA3 -0.066 3.902 3.960 0.013 0.000 0.218 375 G C 1.417 176.033 174.900 -0.473 0.000 1.146 375 G CA 0.911 45.460 45.100 -0.919 0.000 0.769 375 G HN 0.557 nan 8.290 nan 0.000 0.547 376 I N 0.462 120.915 120.570 -0.196 0.000 2.226 376 I HA -0.161 4.017 4.170 0.013 0.000 0.245 376 I C 2.656 178.722 176.117 -0.085 0.000 1.100 376 I CA 0.878 62.130 61.300 -0.080 0.000 1.374 376 I CB -0.149 37.845 38.000 -0.010 0.000 1.057 376 I HN 0.172 nan 8.210 nan 0.000 0.413 377 I N 0.299 120.808 120.570 -0.101 0.000 2.163 377 I HA -0.296 3.882 4.170 0.013 0.000 0.240 377 I C 2.442 178.508 176.117 -0.085 0.000 1.081 377 I CA 1.403 62.655 61.300 -0.080 0.000 1.353 377 I CB -0.363 37.602 38.000 -0.059 0.000 1.054 377 I HN 0.177 nan 8.210 nan 0.000 0.407 378 L N 0.697 121.818 121.223 -0.170 0.000 2.043 378 L HA -0.274 4.074 4.340 0.013 0.000 0.212 378 L C 2.652 179.542 176.870 0.034 0.000 1.075 378 L CA 1.583 56.352 54.840 -0.118 0.000 0.752 378 L CB -0.671 41.179 42.059 -0.348 0.000 0.891 378 L HN 0.273 nan 8.230 nan 0.000 0.432 379 K N 0.425 120.852 120.400 0.045 0.000 2.026 379 K HA -0.172 4.155 4.320 0.013 0.000 0.208 379 K C 2.158 178.787 176.600 0.047 0.000 1.048 379 K CA 1.328 57.706 56.287 0.151 0.000 0.929 379 K CB -0.126 32.480 32.500 0.176 0.000 0.713 379 K HN 0.254 nan 8.250 nan 0.000 0.439 380 A N 0.810 123.633 122.820 0.005 0.000 2.024 380 A HA -0.141 4.186 4.320 0.013 0.000 0.220 380 A C 1.893 179.460 177.584 -0.029 0.000 1.164 380 A CA 1.542 53.569 52.037 -0.017 0.000 0.643 380 A CB -0.419 18.563 19.000 -0.030 0.000 0.806 380 A HN 0.391 nan 8.150 nan 0.000 0.451 381 M N -1.605 117.984 119.600 -0.019 0.000 2.561 381 M HA 0.191 4.679 4.480 0.013 0.000 0.238 381 M C 1.325 177.569 176.300 -0.094 0.000 1.131 381 M CA 0.794 56.077 55.300 -0.029 0.000 1.046 381 M CB 0.342 32.952 32.600 0.017 0.000 1.532 381 M HN 0.602 nan 8.290 nan 0.000 0.497 382 G N 1.469 110.219 108.800 -0.083 0.000 2.157 382 G HA2 -0.230 3.738 3.960 0.013 0.000 0.239 382 G HA3 -0.230 3.738 3.960 0.013 0.000 0.239 382 G C 0.042 174.906 174.900 -0.059 0.000 0.982 382 G CA -0.441 44.548 45.100 -0.185 0.000 0.650 382 G HN 0.425 nan 8.290 nan 0.000 0.527 383 I N 3.473 124.124 120.570 0.135 0.000 2.371 383 I HA 0.309 4.487 4.170 0.013 0.000 0.290 383 I C -1.205 175.026 176.117 0.190 0.000 1.028 383 I CA -2.216 59.220 61.300 0.227 0.000 1.345 383 I CB 1.208 39.350 38.000 0.237 0.000 1.407 383 I HN -0.048 nan 8.210 nan 0.000 0.501 384 P HA 0.069 nan 4.420 nan 0.000 0.272 384 P C 0.423 177.465 177.300 -0.429 0.000 1.223 384 P CA -0.221 62.826 63.100 -0.088 0.000 0.784 384 P CB 0.758 32.451 31.700 -0.011 0.000 0.923 385 T N 0.639 114.783 114.554 -0.683 0.000 2.803 385 T HA -0.146 4.212 4.350 0.013 0.000 0.269 385 T C 1.818 176.033 174.700 -0.809 0.000 1.052 385 T CA 2.275 63.557 62.100 -1.364 0.000 1.136 385 T CB -0.757 67.714 68.868 -0.661 0.000 0.864 385 T HN 0.660 nan 8.240 nan 0.000 0.467 386 S N 0.644 116.099 115.700 -0.408 0.000 2.500 386 S HA 0.024 4.502 4.470 0.013 0.000 0.239 386 S C 1.678 176.135 174.600 -0.239 0.000 0.989 386 S CA 0.621 58.630 58.200 -0.319 0.000 0.951 386 S CB -0.294 62.759 63.200 -0.245 0.000 0.759 386 S HN 0.257 nan 8.310 nan 0.000 0.523 387 M N -0.216 119.275 119.600 -0.182 0.000 2.313 387 M HA 0.357 4.845 4.480 0.013 0.000 0.273 387 M C 0.497 176.902 176.300 0.176 0.000 1.049 387 M CA -0.113 55.172 55.300 -0.024 0.000 1.004 387 M CB -0.657 31.882 32.600 -0.102 0.000 1.461 387 M HN 0.214 nan 8.290 nan 0.000 0.514 388 F N 1.505 121.482 119.950 0.045 0.000 2.069 388 F HA -0.153 4.382 4.527 0.013 0.000 0.298 388 F C 2.493 178.355 175.800 0.104 0.000 1.113 388 F CA 1.548 59.586 58.000 0.065 0.000 1.214 388 F CB -1.889 37.166 39.000 0.090 0.000 0.978 388 F HN 0.165 nan 8.300 nan 0.000 0.474 389 T N -0.271 114.494 114.554 0.351 0.000 2.867 389 T HA -0.068 4.290 4.350 0.013 0.000 0.268 389 T C 2.337 177.137 174.700 0.168 0.000 1.057 389 T CA 0.928 63.191 62.100 0.271 0.000 1.136 389 T CB -0.588 68.421 68.868 0.235 0.000 0.874 389 T HN 0.044 nan 8.240 nan 0.000 0.466 390 V N 1.526 121.515 119.914 0.126 0.000 2.358 390 V HA -0.079 4.049 4.120 0.013 0.000 0.246 390 V C 2.344 178.484 176.094 0.077 0.000 1.047 390 V CA 1.244 63.586 62.300 0.069 0.000 1.035 390 V CB -0.575 31.281 31.823 0.055 0.000 0.658 390 V HN 0.409 nan 8.190 nan 0.000 0.452 391 L N -1.194 120.100 121.223 0.118 0.000 2.083 391 L HA -0.185 4.163 4.340 0.013 0.000 0.209 391 L C 2.311 179.164 176.870 -0.028 0.000 1.083 391 L CA 1.761 56.639 54.840 0.062 0.000 0.752 391 L CB -0.388 41.732 42.059 0.101 0.000 0.899 391 L HN 0.320 nan 8.230 nan 0.000 0.433 392 F N 0.776 120.610 119.950 -0.194 0.000 2.102 392 F HA -0.214 4.321 4.527 0.013 0.000 0.298 392 F C 2.420 178.096 175.800 -0.207 0.000 1.105 392 F CA 1.201 59.041 58.000 -0.266 0.000 1.239 392 F CB -0.943 37.971 39.000 -0.143 0.000 0.991 392 F HN 0.162 nan 8.300 nan 0.000 0.474 393 A N -0.342 122.531 122.820 0.088 0.000 1.902 393 A HA -0.135 4.193 4.320 0.013 0.000 0.217 393 A C 2.428 179.942 177.584 -0.117 0.000 1.181 393 A CA 1.946 53.954 52.037 -0.049 0.000 0.623 393 A CB -1.357 17.706 19.000 0.106 0.000 0.818 393 A HN 0.244 nan 8.150 nan 0.000 0.443 394 V N -0.200 119.651 119.914 -0.106 0.000 2.255 394 V HA -0.284 3.844 4.120 0.013 0.000 0.247 394 V C 3.072 179.095 176.094 -0.118 0.000 1.051 394 V CA 2.143 64.330 62.300 -0.189 0.000 1.018 394 V CB -1.233 30.310 31.823 -0.466 0.000 0.641 394 V HN 0.633 nan 8.190 nan 0.000 0.445 395 A N 0.135 122.905 122.820 -0.084 0.000 1.873 395 A HA -0.230 4.098 4.320 0.013 0.000 0.215 395 A C 2.279 179.878 177.584 0.024 0.000 1.186 395 A CA 1.997 54.081 52.037 0.079 0.000 0.616 395 A CB -0.536 18.534 19.000 0.117 0.000 0.823 395 A HN 0.436 nan 8.150 nan 0.000 0.442 396 R N -0.023 120.383 120.500 -0.157 0.000 2.237 396 R HA -0.027 4.321 4.340 0.013 0.000 0.219 396 R C 1.757 177.577 176.300 -0.800 0.000 1.080 396 R CA 1.795 57.592 56.100 -0.504 0.000 0.995 396 R CB -1.420 28.433 30.300 -0.745 0.000 0.875 396 R HN 0.452 nan 8.270 nan 0.000 0.462 397 T N -0.437 113.825 114.554 -0.486 0.000 2.803 397 T HA -0.130 4.228 4.350 0.013 0.000 0.269 397 T C 1.440 176.132 174.700 -0.012 0.000 1.052 397 T CA 1.937 63.986 62.100 -0.085 0.000 1.136 397 T CB -0.261 68.642 68.868 0.059 0.000 0.864 397 T HN 0.355 nan 8.240 nan 0.000 0.467 398 T N 0.935 115.458 114.554 -0.051 0.000 2.708 398 T HA -0.048 4.309 4.350 0.013 0.000 0.266 398 T C 2.238 176.918 174.700 -0.033 0.000 1.037 398 T CA 1.400 63.481 62.100 -0.030 0.000 1.146 398 T CB -0.786 68.041 68.868 -0.069 0.000 0.865 398 T HN 0.520 nan 8.240 nan 0.000 0.435 399 G N 0.208 108.952 108.800 -0.093 0.000 2.402 399 G HA2 -0.171 3.797 3.960 0.013 0.000 0.216 399 G HA3 -0.171 3.797 3.960 0.013 0.000 0.216 399 G C 1.350 176.322 174.900 0.119 0.000 1.162 399 G CA 0.429 45.506 45.100 -0.037 0.000 0.777 399 G HN 0.408 nan 8.290 nan 0.000 0.539 400 W N 1.005 122.342 121.300 0.063 0.000 2.335 400 W HA -0.126 4.541 4.660 0.013 0.000 0.311 400 W C 2.854 179.422 176.519 0.081 0.000 1.213 400 W CA 1.802 59.183 57.345 0.060 0.000 1.274 400 W CB -1.329 28.142 29.460 0.018 0.000 1.148 400 W HN 0.209 nan 8.180 nan 0.000 0.498 401 V N -2.032 118.053 119.914 0.284 0.000 2.667 401 V HA -0.141 3.987 4.120 0.013 0.000 0.252 401 V C 1.978 178.231 176.094 0.265 0.000 1.065 401 V CA 2.123 64.566 62.300 0.240 0.000 1.083 401 V CB -0.996 30.879 31.823 0.087 0.000 0.692 401 V HN -0.031 nan 8.190 nan 0.000 0.468 402 S N 0.074 115.870 115.700 0.161 0.000 2.368 402 S HA -0.142 4.336 4.470 0.013 0.000 0.224 402 S C 2.057 176.717 174.600 0.100 0.000 1.029 402 S CA 1.605 59.861 58.200 0.093 0.000 0.988 402 S CB -0.354 62.864 63.200 0.030 0.000 0.838 402 S HN 0.676 nan 8.310 nan 0.000 0.462 403 Q N -0.380 119.509 119.800 0.148 0.000 2.079 403 Q HA -0.107 4.241 4.340 0.013 0.000 0.200 403 Q C 1.909 177.988 176.000 0.131 0.000 0.974 403 Q CA 1.066 56.947 55.803 0.130 0.000 0.840 403 Q CB -0.369 28.474 28.738 0.176 0.000 0.898 403 Q HN 0.762 nan 8.270 nan 0.000 0.430 404 W N 2.445 123.763 121.300 0.031 0.000 2.355 404 W HA -0.192 4.475 4.660 0.012 0.000 0.309 404 W C 2.244 178.756 176.519 -0.012 0.000 1.206 404 W CA 1.786 59.131 57.345 0.000 0.000 1.284 404 W CB -0.138 29.314 29.460 -0.013 0.000 1.145 404 W HN 0.023 nan 8.180 nan 0.000 0.502 405 K N 0.520 120.843 120.400 -0.127 0.000 2.032 405 K HA -0.289 4.039 4.320 0.013 0.000 0.209 405 K C 2.161 178.563 176.600 -0.330 0.000 1.048 405 K CA 2.044 58.095 56.287 -0.394 0.000 0.927 405 K CB -0.603 31.851 32.500 -0.077 0.000 0.712 405 K HN 0.333 nan 8.250 nan 0.000 0.441 406 E N 0.223 120.322 120.200 -0.168 0.000 2.077 406 E HA -0.223 4.135 4.350 0.013 0.000 0.193 406 E C 2.113 178.615 176.600 -0.163 0.000 0.989 406 E CA 1.154 57.476 56.400 -0.130 0.000 0.800 406 E CB -0.061 29.602 29.700 -0.061 0.000 0.746 406 E HN 0.303 nan 8.360 nan 0.000 0.452 407 M N 0.855 120.348 119.600 -0.179 0.000 2.067 407 M HA -0.159 4.329 4.480 0.013 0.000 0.260 407 M C 2.236 178.390 176.300 -0.242 0.000 1.069 407 M CA 1.353 56.551 55.300 -0.171 0.000 1.117 407 M CB -0.522 32.004 32.600 -0.124 0.000 1.334 407 M HN 0.267 nan 8.290 nan 0.000 0.407 408 I N 1.079 121.387 120.570 -0.436 0.000 2.493 408 I HA -0.196 3.982 4.170 0.013 0.000 0.254 408 I C 1.788 177.720 176.117 -0.310 0.000 1.160 408 I CA 1.439 62.472 61.300 -0.445 0.000 1.445 408 I CB -0.280 37.214 38.000 -0.843 0.000 1.086 408 I HN 0.399 nan 8.210 nan 0.000 0.433 409 E N -0.002 120.024 120.200 -0.290 0.000 2.478 409 E HA -0.018 4.340 4.350 0.013 0.000 0.194 409 E C 0.315 176.838 176.600 -0.128 0.000 1.045 409 E CA -0.034 56.252 56.400 -0.190 0.000 0.868 409 E CB 0.046 29.640 29.700 -0.177 0.000 0.885 409 E HN 0.533 nan 8.360 nan 0.000 0.505 410 E N 2.210 122.336 120.200 -0.124 0.000 2.324 410 E HA 0.085 4.443 4.350 0.013 0.000 0.271 410 E C -2.358 174.200 176.600 -0.071 0.000 1.028 410 E CA -1.820 54.529 56.400 -0.086 0.000 0.890 410 E CB 0.635 30.288 29.700 -0.078 0.000 1.004 410 E HN -0.040 nan 8.360 nan 0.000 0.431 411 P HA 0.035 nan 4.420 nan 0.000 0.271 411 P C 0.346 177.623 177.300 -0.038 0.000 1.218 411 P CA 0.354 63.428 63.100 -0.042 0.000 0.780 411 P CB 0.674 32.353 31.700 -0.034 0.000 0.901 412 G N 0.564 109.345 108.800 -0.032 0.000 2.153 412 G HA2 -0.258 3.709 3.960 0.013 0.000 0.252 412 G HA3 -0.258 3.709 3.960 0.013 0.000 0.252 412 G C 0.250 175.132 174.900 -0.031 0.000 0.994 412 G CA -0.241 44.843 45.100 -0.027 0.000 0.698 412 G HN 0.703 nan 8.290 nan 0.000 0.521 413 Q N 0.287 120.063 119.800 -0.041 0.000 2.337 413 Q HA 0.394 4.742 4.340 0.013 0.000 0.270 413 Q C 0.450 176.430 176.000 -0.034 0.000 1.002 413 Q CA 0.373 56.148 55.803 -0.046 0.000 0.888 413 Q CB 0.362 29.059 28.738 -0.067 0.000 1.222 413 Q HN 0.633 nan 8.270 nan 0.000 0.400 414 R N 2.955 123.436 120.500 -0.030 0.000 2.892 414 R HA 0.501 4.849 4.340 0.013 0.000 0.265 414 R C -0.123 176.164 176.300 -0.021 0.000 1.025 414 R CA -0.959 55.128 56.100 -0.022 0.000 0.982 414 R CB 1.568 31.857 30.300 -0.018 0.000 1.185 414 R HN 0.718 nan 8.270 nan 0.000 0.484 415 I N 0.805 121.366 120.570 -0.015 0.000 2.813 415 I HA -0.029 4.149 4.170 0.013 0.000 0.287 415 I C -0.325 175.780 176.117 -0.021 0.000 1.196 415 I CA 0.671 61.964 61.300 -0.012 0.000 1.421 415 I CB 0.886 38.883 38.000 -0.006 0.000 1.365 415 I HN 0.502 nan 8.210 nan 0.000 0.591 416 S N 7.310 122.996 115.700 -0.024 0.000 2.452 416 S HA 0.434 4.912 4.470 0.013 0.000 0.284 416 S C -0.220 174.364 174.600 -0.027 0.000 1.171 416 S CA -0.538 57.639 58.200 -0.037 0.000 1.064 416 S CB 0.414 63.581 63.200 -0.054 0.000 0.967 416 S HN 0.436 nan 8.310 nan 0.000 0.484 417 R N 3.957 124.440 120.500 -0.028 0.000 2.921 417 R HA 0.276 4.624 4.340 0.013 0.000 0.269 417 R C -2.791 173.486 176.300 -0.038 0.000 1.696 417 R CA -1.263 54.823 56.100 -0.024 0.000 1.161 417 R CB 0.647 30.933 30.300 -0.023 0.000 1.337 417 R HN 0.519 nan 8.270 nan 0.000 0.496 418 P HA 0.483 nan 4.420 nan 0.000 0.279 418 P C -0.356 176.881 177.300 -0.104 0.000 1.282 418 P CA -0.584 62.495 63.100 -0.034 0.000 0.788 418 P CB 1.176 32.925 31.700 0.082 0.000 1.139 419 R N -0.922 119.465 120.500 -0.190 0.000 3.024 419 R HA 0.519 4.867 4.340 0.013 0.000 0.224 419 R C 0.301 176.551 176.300 -0.083 0.000 1.490 419 R CA -0.508 55.435 56.100 -0.261 0.000 1.057 419 R CB 0.211 30.035 30.300 -0.793 0.000 1.723 419 R HN 0.780 nan 8.270 nan 0.000 0.520 420 Q N -0.552 119.256 119.800 0.013 0.000 2.648 420 Q HA 0.566 4.914 4.340 0.013 0.000 0.300 420 Q C -1.523 174.615 176.000 0.230 0.000 0.954 420 Q CA -1.010 54.872 55.803 0.130 0.000 0.757 420 Q CB 1.237 30.048 28.738 0.122 0.000 1.482 420 Q HN 0.223 nan 8.270 nan 0.000 0.437 421 L N 1.713 123.080 121.223 0.239 0.000 2.294 421 L HA 0.445 4.792 4.340 0.013 0.000 0.283 421 L C -1.738 175.223 176.870 0.152 0.000 1.015 421 L CA -0.544 54.402 54.840 0.176 0.000 0.831 421 L CB 1.049 43.128 42.059 0.033 0.000 1.217 421 L HN 0.680 nan 8.230 nan 0.000 0.420 422 Y N 6.397 126.731 120.300 0.057 0.000 2.393 422 Y HA 0.412 4.970 4.550 0.013 0.000 0.338 422 Y C 0.825 176.733 175.900 0.013 0.000 1.029 422 Y CA -0.361 57.762 58.100 0.038 0.000 1.239 422 Y CB 0.747 39.232 38.460 0.042 0.000 1.170 422 Y HN 0.647 nan 8.280 nan 0.000 0.515 423 I N 3.441 123.668 120.570 -0.573 0.000 3.658 423 I HA 0.576 4.754 4.170 0.013 0.000 0.328 423 I C 0.671 176.437 176.117 -0.585 0.000 1.567 423 I CA -0.402 60.628 61.300 -0.450 0.000 1.078 423 I CB 0.033 37.899 38.000 -0.225 0.000 1.267 423 I HN 0.653 nan 8.210 nan 0.000 0.495 424 G N 1.213 109.283 108.800 -1.218 0.000 2.543 424 G HA2 0.689 4.657 3.960 0.013 0.000 0.267 424 G HA3 0.689 4.657 3.960 0.013 0.000 0.267 424 G C -0.043 174.688 174.900 -0.283 0.000 1.406 424 G CA -0.252 44.437 45.100 -0.685 0.000 1.048 424 G HN 0.445 nan 8.290 nan 0.000 0.548 425 A N 0.479 123.306 122.820 0.011 0.000 2.445 425 A HA 0.553 4.881 4.320 0.013 0.000 0.242 425 A C -1.418 176.281 177.584 0.192 0.000 1.075 425 A CA -0.615 51.474 52.037 0.088 0.000 0.777 425 A CB -0.259 18.793 19.000 0.086 0.000 1.013 425 A HN 0.524 nan 8.150 nan 0.000 0.493 426 P HA 0.148 nan 4.420 nan 0.000 0.277 426 P C -0.474 176.883 177.300 0.096 0.000 1.271 426 P CA -0.613 62.562 63.100 0.125 0.000 0.795 426 P CB 0.370 32.114 31.700 0.073 0.000 1.101 427 Q N 0.810 120.651 119.800 0.069 0.000 2.304 427 Q HA 0.022 4.369 4.340 0.013 0.000 0.301 427 Q C -0.056 175.970 176.000 0.043 0.000 1.063 427 Q CA 0.494 56.325 55.803 0.046 0.000 0.947 427 Q CB 0.292 29.046 28.738 0.027 0.000 1.201 427 Q HN 0.400 nan 8.270 nan 0.000 0.389 428 R N 1.835 122.361 120.500 0.044 0.000 2.739 428 R HA 0.474 4.822 4.340 0.013 0.000 0.271 428 R C -1.483 174.847 176.300 0.050 0.000 1.010 428 R CA -1.061 55.063 56.100 0.040 0.000 0.897 428 R CB 0.962 31.284 30.300 0.037 0.000 1.236 428 R HN 0.380 nan 8.270 nan 0.000 0.466 429 D N 1.278 121.706 120.400 0.047 0.000 2.264 429 D HA 0.081 4.729 4.640 0.013 0.000 0.249 429 D C -0.627 175.729 176.300 0.092 0.000 1.070 429 D CA -0.158 53.885 54.000 0.072 0.000 0.912 429 D CB 0.772 41.606 40.800 0.057 0.000 1.193 429 D HN 0.387 nan 8.370 nan 0.000 0.427 430 Y N 1.298 121.602 120.300 0.006 0.000 2.702 430 Y HA 0.147 4.704 4.550 0.013 0.000 0.336 430 Y C -0.588 175.315 175.900 0.006 0.000 1.235 430 Y CA 0.282 58.386 58.100 0.007 0.000 1.492 430 Y CB 0.476 38.939 38.460 0.005 0.000 1.308 430 Y HN 0.026 nan 8.280 nan 0.000 0.589 431 V N 8.588 128.077 119.914 -0.709 0.000 2.487 431 V HA 0.341 4.469 4.120 0.013 0.000 0.298 431 V C -2.171 173.427 176.094 -0.828 0.000 1.028 431 V CA -2.137 59.846 62.300 -0.528 0.000 0.860 431 V CB 1.507 33.159 31.823 -0.285 0.000 0.991 431 V HN 0.734 nan 8.190 nan 0.000 0.427 432 P HA 0.091 nan 4.420 nan 0.000 0.269 432 P C 0.853 178.043 177.300 -0.182 0.000 1.215 432 P CA -0.285 62.684 63.100 -0.218 0.000 0.780 432 P CB 0.710 32.395 31.700 -0.024 0.000 0.898 433 L N 3.542 124.714 121.223 -0.085 0.000 2.034 433 L HA -0.291 4.057 4.340 0.013 0.000 0.217 433 L C 2.107 178.948 176.870 -0.048 0.000 1.077 433 L CA 2.694 57.501 54.840 -0.054 0.000 0.769 433 L CB -1.543 40.516 42.059 0.000 0.000 0.890 433 L HN 0.466 nan 8.230 nan 0.000 0.435 434 A N -1.497 121.303 122.820 -0.032 0.000 2.125 434 A HA -0.186 4.141 4.320 0.013 0.000 0.219 434 A C 2.171 179.734 177.584 -0.035 0.000 1.156 434 A CA 1.677 53.699 52.037 -0.025 0.000 0.671 434 A CB -0.522 18.470 19.000 -0.013 0.000 0.794 434 A HN 0.590 nan 8.150 nan 0.000 0.459 435 K N -0.565 119.803 120.400 -0.054 0.000 2.393 435 K HA 0.093 4.420 4.320 0.013 0.000 0.193 435 K C 0.652 177.216 176.600 -0.059 0.000 1.026 435 K CA -0.121 56.134 56.287 -0.054 0.000 1.064 435 K CB 0.280 32.741 32.500 -0.065 0.000 0.833 435 K HN 0.445 nan 8.250 nan 0.000 0.521 436 R N 0.000 120.460 120.500 -0.067 0.000 2.786 436 R HA 0.000 4.348 4.340 0.013 0.000 0.208 436 R CA 0.000 56.064 56.100 -0.060 0.000 0.921 436 R CB 0.000 30.259 30.300 -0.069 0.000 0.687 436 R HN 0.000 nan 8.270 nan 0.000 0.535