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_B DATA FIRST_RESID 11 DATA SEQUENCE STATISVDGK SAEMPVLSGT LGPDVIDIRK LPAQLGVFTF DPGYGETAAC DATA SEQUENCE NSKITFIDGD KGVLLHRGYP IAQLAENASY EEVIYLLLNG ELPNKAQYDT DATA SEQUENCE FTNTLTNHTL LHEQIRNFFN GFRRDAHPMA ILCGTVGALS AFYPDANDIA DATA SEQUENCE IPANRDLAAM 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 0.000 174.602 174.600 0.003 0.000 1.055 11 S CA 0.000 58.200 58.200 0.001 0.000 1.107 11 S CB 0.000 63.200 63.200 0.001 0.000 0.593 12 T N -1.407 113.149 114.554 0.004 0.000 2.838 12 T HA 0.938 5.289 4.350 0.002 0.000 0.292 12 T C -0.293 174.411 174.700 0.008 0.000 1.113 12 T CA -0.497 61.606 62.100 0.006 0.000 1.008 12 T CB 1.208 70.080 68.868 0.006 0.000 1.259 12 T HN 1.987 nan 8.240 nan 0.000 0.520 13 A N 0.434 123.260 122.820 0.010 0.000 2.384 13 A HA 0.836 5.157 4.320 0.002 0.000 0.312 13 A C -0.209 177.382 177.584 0.012 0.000 1.113 13 A CA -0.858 51.186 52.037 0.011 0.000 0.779 13 A CB 1.460 20.469 19.000 0.015 0.000 1.307 13 A HN 0.895 nan 8.150 nan 0.000 0.436 14 T N 1.483 116.044 114.554 0.011 0.000 2.829 14 T HA 0.612 4.963 4.350 0.002 0.000 0.280 14 T C -0.540 174.167 174.700 0.012 0.000 0.999 14 T CA 0.032 62.139 62.100 0.010 0.000 0.983 14 T CB 0.570 69.443 68.868 0.008 0.000 0.968 14 T HN 0.429 nan 8.240 nan 0.000 0.446 15 I N 2.241 122.819 120.570 0.012 0.000 2.465 15 I HA 0.496 4.667 4.170 0.002 0.000 0.291 15 I C -0.249 175.873 176.117 0.009 0.000 1.014 15 I CA -0.687 60.621 61.300 0.014 0.000 1.093 15 I CB 2.104 40.115 38.000 0.019 0.000 1.267 15 I HN 0.535 nan 8.210 nan 0.000 0.431 16 S N 4.964 120.668 115.700 0.007 0.000 2.538 16 S HA 0.808 5.279 4.470 0.002 0.000 0.288 16 S C -0.730 173.869 174.600 -0.001 0.000 1.108 16 S CA -0.699 57.502 58.200 0.002 0.000 0.971 16 S CB 2.375 65.576 63.200 0.001 0.000 1.041 16 S HN 0.351 nan 8.310 nan 0.000 0.483 17 V N 0.363 120.273 119.914 -0.006 0.000 2.932 17 V HA 0.538 4.658 4.120 0.002 0.000 0.307 17 V C -0.310 175.776 176.094 -0.014 0.000 1.147 17 V CA -1.112 61.181 62.300 -0.011 0.000 0.951 17 V CB 1.772 33.585 31.823 -0.016 0.000 1.031 17 V HN 0.987 nan 8.190 nan 0.000 0.426 18 D N 2.164 122.554 120.400 -0.015 0.000 2.837 18 D HA -0.195 4.446 4.640 0.002 0.000 0.230 18 D C 1.242 177.535 176.300 -0.012 0.000 1.152 18 D CA 1.540 55.530 54.000 -0.016 0.000 0.736 18 D CB -0.725 40.063 40.800 -0.020 0.000 1.084 18 D HN 1.830 nan 8.370 nan 0.000 0.429 19 G N 0.780 109.575 108.800 -0.009 0.000 2.283 19 G HA2 -0.343 3.617 3.960 0.002 0.000 0.280 19 G HA3 -0.343 3.617 3.960 0.002 0.000 0.280 19 G C 0.139 175.035 174.900 -0.007 0.000 1.029 19 G CA 1.147 46.243 45.100 -0.007 0.000 0.840 19 G HN 0.540 nan 8.290 nan 0.000 0.505 20 K N -0.181 120.215 120.400 -0.008 0.000 2.378 20 K HA 0.646 4.967 4.320 0.002 0.000 0.252 20 K C -0.505 176.092 176.600 -0.005 0.000 0.931 20 K CA -0.559 55.723 56.287 -0.007 0.000 0.794 20 K CB 1.393 33.887 32.500 -0.010 0.000 1.181 20 K HN 0.101 nan 8.250 nan 0.000 0.425 21 S N 0.816 116.515 115.700 -0.003 0.000 2.600 21 S HA 0.884 5.355 4.470 0.002 0.000 0.300 21 S C -1.526 173.074 174.600 0.001 0.000 1.087 21 S CA -0.779 57.421 58.200 0.000 0.000 0.965 21 S CB 1.846 65.046 63.200 0.001 0.000 1.089 21 S HN 0.735 nan 8.310 nan 0.000 0.496 22 A N 1.546 124.369 122.820 0.004 0.000 2.589 22 A HA 0.703 5.024 4.320 0.002 0.000 0.296 22 A C -1.566 176.023 177.584 0.009 0.000 1.062 22 A CA -0.797 51.243 52.037 0.006 0.000 0.686 22 A CB 1.087 20.092 19.000 0.007 0.000 1.282 22 A HN 0.557 nan 8.150 nan 0.000 0.404 23 E N 1.740 121.945 120.200 0.008 0.000 2.249 23 E HA 0.557 4.908 4.350 0.002 0.000 0.280 23 E C -0.633 175.975 176.600 0.012 0.000 1.016 23 E CA -0.351 56.054 56.400 0.009 0.000 0.830 23 E CB 1.221 30.926 29.700 0.007 0.000 1.081 23 E HN 0.555 nan 8.360 nan 0.000 0.395 24 M N 2.790 122.398 119.600 0.013 0.000 2.393 24 M HA 0.401 4.882 4.480 0.002 0.000 0.316 24 M C -2.447 173.861 176.300 0.013 0.000 1.087 24 M CA -2.857 52.453 55.300 0.016 0.000 0.937 24 M CB 1.338 33.951 32.600 0.021 0.000 1.668 24 M HN -0.085 nan 8.290 nan 0.000 0.438 25 P HA 0.157 nan 4.420 nan 0.000 0.268 25 P C -0.599 176.706 177.300 0.009 0.000 1.205 25 P CA -0.224 62.881 63.100 0.009 0.000 0.771 25 P CB 0.541 32.245 31.700 0.007 0.000 0.858 26 V N 5.031 124.949 119.914 0.007 0.000 2.398 26 V HA 0.331 4.452 4.120 0.002 0.000 0.286 26 V C 0.206 176.302 176.094 0.004 0.000 1.026 26 V CA -0.411 61.893 62.300 0.007 0.000 0.868 26 V CB 0.979 32.806 31.823 0.007 0.000 0.982 26 V HN 0.333 nan 8.190 nan 0.000 0.443 27 L N 4.627 125.853 121.223 0.004 0.000 2.334 27 L HA 0.734 5.075 4.340 0.002 0.000 0.276 27 L C 0.150 177.019 176.870 -0.002 0.000 1.014 27 L CA -0.331 54.509 54.840 -0.000 0.000 0.815 27 L CB 2.177 44.236 42.059 0.000 0.000 1.268 27 L HN 0.737 nan 8.230 nan 0.000 0.428 28 S N 0.575 116.270 115.700 -0.009 0.000 2.532 28 S HA 0.858 5.329 4.470 0.002 0.000 0.301 28 S C -0.178 174.408 174.600 -0.023 0.000 1.083 28 S CA -0.558 57.634 58.200 -0.014 0.000 1.025 28 S CB 2.071 65.260 63.200 -0.018 0.000 1.056 28 S HN 0.730 nan 8.310 nan 0.000 0.494 29 G N 0.383 109.165 108.800 -0.031 0.000 2.642 29 G HA2 0.477 4.438 3.960 0.002 0.000 0.291 29 G HA3 0.477 4.438 3.960 0.002 0.000 0.291 29 G C 0.544 175.390 174.900 -0.090 0.000 1.345 29 G CA -0.487 44.583 45.100 -0.050 0.000 1.043 29 G HN 0.681 nan 8.290 nan 0.000 0.528 30 T N -0.522 113.955 114.554 -0.128 0.000 2.821 30 T HA 0.091 4.442 4.350 0.002 0.000 0.267 30 T C 0.723 175.270 174.700 -0.255 0.000 1.046 30 T CA 1.008 63.005 62.100 -0.171 0.000 1.139 30 T CB -0.302 68.456 68.868 -0.183 0.000 0.871 30 T HN 0.155 nan 8.240 nan 0.000 0.454 31 L N -1.669 119.328 121.223 -0.377 0.000 2.491 31 L HA 0.636 4.977 4.340 0.002 0.000 0.254 31 L C 0.247 176.936 176.870 -0.302 0.000 1.048 31 L CA -0.768 53.748 54.840 -0.540 0.000 0.855 31 L CB 2.034 43.308 42.059 -1.308 0.000 1.466 31 L HN 0.354 nan 8.230 nan 0.000 0.409 32 G N 0.793 109.580 108.800 -0.021 0.000 2.756 32 G HA2 -0.064 3.897 3.960 0.002 0.000 0.678 32 G HA3 -0.064 3.897 3.960 0.002 0.000 0.678 32 G C -2.957 172.005 174.900 0.103 0.000 1.349 32 G CA -1.081 44.169 45.100 0.251 0.000 0.847 32 G HN 0.454 nan 8.290 nan 0.000 0.548 33 P HA 0.368 nan 4.420 nan 0.000 0.270 33 P C -0.224 177.098 177.300 0.036 0.000 1.223 33 P CA -0.303 62.829 63.100 0.054 0.000 0.785 33 P CB 0.411 32.140 31.700 0.048 0.000 0.923 34 D N -0.532 119.882 120.400 0.024 0.000 2.358 34 D HA 0.336 4.977 4.640 0.002 0.000 0.244 34 D C -0.354 175.958 176.300 0.019 0.000 1.163 34 D CA -0.040 53.969 54.000 0.016 0.000 0.945 34 D CB 0.707 41.513 40.800 0.011 0.000 1.152 34 D HN 0.157 nan 8.370 nan 0.000 0.451 35 V N -1.862 118.061 119.914 0.016 0.000 2.962 35 V HA 0.585 4.706 4.120 0.002 0.000 0.313 35 V C -0.346 175.759 176.094 0.017 0.000 1.099 35 V CA -0.982 61.329 62.300 0.019 0.000 0.971 35 V CB 1.749 33.583 31.823 0.019 0.000 1.028 35 V HN 0.368 nan 8.190 nan 0.000 0.430 36 I N 2.699 123.281 120.570 0.021 0.000 2.312 36 I HA 0.329 4.500 4.170 0.002 0.000 0.290 36 I C -0.294 175.837 176.117 0.024 0.000 1.008 36 I CA -0.133 61.180 61.300 0.022 0.000 1.226 36 I CB 1.212 39.227 38.000 0.025 0.000 1.371 36 I HN 0.733 nan 8.210 nan 0.000 0.468 37 D N 7.785 128.198 120.400 0.021 0.000 2.342 37 D HA 0.086 4.727 4.640 0.002 0.000 0.260 37 D C 0.734 177.052 176.300 0.029 0.000 1.278 37 D CA -0.030 53.982 54.000 0.021 0.000 0.910 37 D CB 0.717 41.526 40.800 0.015 0.000 1.079 37 D HN 0.538 nan 8.370 nan 0.000 0.496 38 I N 0.726 121.318 120.570 0.037 0.000 3.891 38 I HA 0.252 4.423 4.170 0.002 0.000 0.331 38 I C 1.446 177.596 176.117 0.056 0.000 1.406 38 I CA -0.636 60.694 61.300 0.050 0.000 1.139 38 I CB 0.197 38.237 38.000 0.066 0.000 1.056 38 I HN 0.058 nan 8.210 nan 0.000 0.399 39 R N 1.880 122.405 120.500 0.042 0.000 2.200 39 R HA -0.046 4.295 4.340 0.002 0.000 0.234 39 R C 1.277 177.607 176.300 0.050 0.000 1.127 39 R CA 1.248 57.374 56.100 0.042 0.000 0.989 39 R CB -0.105 30.211 30.300 0.026 0.000 0.869 39 R HN 0.466 nan 8.270 nan 0.000 0.459 40 K N 0.025 120.452 120.400 0.045 0.000 2.373 40 K HA 0.056 4.377 4.320 0.002 0.000 0.202 40 K C 1.184 177.814 176.600 0.049 0.000 1.025 40 K CA -0.234 56.079 56.287 0.044 0.000 1.115 40 K CB 0.392 32.910 32.500 0.030 0.000 0.858 40 K HN -0.027 nan 8.250 nan 0.000 0.525 41 L N 2.382 123.643 121.223 0.063 0.000 2.013 41 L HA -0.129 4.212 4.340 0.002 0.000 0.212 41 L C -1.200 175.701 176.870 0.052 0.000 1.073 41 L CA 2.116 56.992 54.840 0.061 0.000 0.753 41 L CB -0.734 41.375 42.059 0.084 0.000 0.890 41 L HN 0.021 nan 8.230 nan 0.000 0.432 42 P HA -0.119 nan 4.420 nan 0.000 0.216 42 P C 1.559 178.868 177.300 0.015 0.000 1.153 42 P CA 1.980 65.105 63.100 0.041 0.000 0.848 42 P CB -0.197 31.604 31.700 0.168 0.000 0.787 43 A N -0.458 122.384 122.820 0.037 0.000 1.933 43 A HA -0.248 4.073 4.320 0.002 0.000 0.218 43 A C 2.178 179.767 177.584 0.008 0.000 1.175 43 A CA 1.639 53.689 52.037 0.022 0.000 0.628 43 A CB -1.186 17.831 19.000 0.028 0.000 0.814 43 A HN 0.211 nan 8.150 nan 0.000 0.444 44 Q N -1.045 118.761 119.800 0.010 0.000 2.096 44 Q HA 0.174 4.515 4.340 0.002 0.000 0.197 44 Q C 1.319 177.315 176.000 -0.006 0.000 0.964 44 Q CA 1.127 56.932 55.803 0.004 0.000 0.838 44 Q CB -0.003 28.741 28.738 0.010 0.000 0.906 44 Q HN 0.616 nan 8.270 nan 0.000 0.444 45 L N -1.680 119.535 121.223 -0.013 0.000 2.966 45 L HA 0.358 4.699 4.340 0.002 0.000 0.262 45 L C 0.733 177.570 176.870 -0.056 0.000 1.165 45 L CA 0.105 54.929 54.840 -0.026 0.000 0.978 45 L CB 0.907 42.955 42.059 -0.017 0.000 1.337 45 L HN 0.349 nan 8.230 nan 0.000 0.563 46 G N 1.678 110.433 108.800 -0.074 0.000 2.179 46 G HA2 -0.246 3.715 3.960 0.002 0.000 0.257 46 G HA3 -0.246 3.715 3.960 0.002 0.000 0.257 46 G C 0.116 174.873 174.900 -0.239 0.000 1.010 46 G CA 0.509 45.529 45.100 -0.133 0.000 0.736 46 G HN 0.329 nan 8.290 nan 0.000 0.513 47 V N -3.907 115.865 119.914 -0.236 0.000 3.141 47 V HA 0.956 5.077 4.120 0.002 0.000 0.312 47 V C -0.012 175.919 176.094 -0.272 0.000 1.157 47 V CA -2.085 60.029 62.300 -0.309 0.000 1.041 47 V CB 1.880 33.631 31.823 -0.120 0.000 1.071 47 V HN 0.298 nan 8.190 nan 0.000 0.441 48 F N -0.133 119.849 119.950 0.053 0.000 2.594 48 F HA 0.772 5.300 4.527 0.001 0.000 0.335 48 F C 0.933 176.784 175.800 0.085 0.000 1.058 48 F CA -0.562 57.479 58.000 0.068 0.000 0.981 48 F CB 2.292 41.342 39.000 0.083 0.000 1.289 48 F HN 0.826 nan 8.300 nan 0.000 0.490 49 T N -1.644 113.097 114.554 0.312 0.000 2.881 49 T HA 0.470 4.821 4.350 0.002 0.000 0.278 49 T C -1.164 173.710 174.700 0.288 0.000 0.982 49 T CA -0.459 61.776 62.100 0.225 0.000 0.989 49 T CB 1.580 70.538 68.868 0.150 0.000 1.058 49 T HN 0.401 nan 8.240 nan 0.000 0.529 50 F N 1.179 121.173 119.950 0.073 0.000 2.496 50 F HA 0.538 5.065 4.527 0.001 0.000 0.341 50 F C -1.000 174.804 175.800 0.007 0.000 1.134 50 F CA -1.151 56.874 58.000 0.042 0.000 0.968 50 F CB 1.605 40.627 39.000 0.037 0.000 1.205 50 F HN 0.683 nan 8.300 nan 0.000 0.436 51 D N 7.864 127.994 120.400 -0.449 0.000 2.968 51 D HA 0.272 4.913 4.640 0.002 0.000 0.301 51 D C -2.760 173.202 176.300 -0.563 0.000 1.226 51 D CA -1.563 52.202 54.000 -0.392 0.000 0.746 51 D CB 0.829 41.550 40.800 -0.132 0.000 1.278 51 D HN 0.139 nan 8.370 nan 0.000 0.544 52 P HA 0.235 nan 4.420 nan 0.000 0.264 52 P C 1.068 178.110 177.300 -0.431 0.000 1.193 52 P CA 0.741 63.466 63.100 -0.626 0.000 0.763 52 P CB 1.152 32.528 31.700 -0.541 0.000 0.810 53 G N 2.875 111.400 108.800 -0.458 0.000 2.234 53 G HA2 -0.338 3.623 3.960 0.002 0.000 0.235 53 G HA3 -0.338 3.623 3.960 0.002 0.000 0.235 53 G C 0.485 175.344 174.900 -0.069 0.000 0.997 53 G CA 0.166 45.138 45.100 -0.215 0.000 0.623 53 G HN 0.453 nan 8.290 nan 0.000 0.514 54 Y N -1.355 118.884 120.300 -0.102 0.000 4.819 54 Y HA -0.313 4.238 4.550 0.001 0.000 0.230 54 Y C 2.312 178.176 175.900 -0.059 0.000 1.009 54 Y CA 1.085 59.138 58.100 -0.079 0.000 1.971 54 Y CB -1.685 36.736 38.460 -0.065 0.000 1.587 54 Y HN 0.893 nan 8.280 nan 0.000 0.587 55 G N -0.048 108.787 108.800 0.059 0.000 2.527 55 G HA2 -0.108 3.853 3.960 0.002 0.000 0.219 55 G HA3 -0.108 3.853 3.960 0.002 0.000 0.219 55 G C 1.051 175.967 174.900 0.027 0.000 1.117 55 G CA 1.334 46.453 45.100 0.033 0.000 0.759 55 G HN 0.483 nan 8.290 nan 0.000 0.556 56 E N -0.498 119.720 120.200 0.031 0.000 2.583 56 E HA 0.196 4.547 4.350 0.002 0.000 0.213 56 E C -0.044 176.580 176.600 0.040 0.000 0.989 56 E CA 0.018 56.435 56.400 0.028 0.000 0.991 56 E CB 1.033 30.745 29.700 0.021 0.000 1.040 56 E HN 0.091 nan 8.360 nan 0.000 0.481 57 T N 0.986 115.575 114.554 0.058 0.000 2.786 57 T HA 0.629 4.980 4.350 0.002 0.000 0.283 57 T C -0.326 174.393 174.700 0.032 0.000 0.992 57 T CA -0.737 61.399 62.100 0.061 0.000 0.954 57 T CB 1.453 70.388 68.868 0.113 0.000 0.934 57 T HN 0.096 nan 8.240 nan 0.000 0.440 58 A N 2.313 125.144 122.820 0.018 0.000 2.347 58 A HA 0.640 4.961 4.320 0.002 0.000 0.287 58 A C 1.373 178.948 177.584 -0.015 0.000 1.199 58 A CA -0.467 51.571 52.037 0.002 0.000 0.851 58 A CB 0.033 19.039 19.000 0.010 0.000 1.118 58 A HN 1.011 nan 8.150 nan 0.000 0.525 59 A N 1.971 124.766 122.820 -0.042 0.000 2.123 59 A HA 0.368 4.688 4.320 0.002 0.000 0.214 59 A C 1.022 178.574 177.584 -0.053 0.000 1.152 59 A CA 1.224 53.217 52.037 -0.074 0.000 0.728 59 A CB -0.920 18.001 19.000 -0.133 0.000 0.814 59 A HN 1.960 nan 8.150 nan 0.000 0.464 60 C N -3.336 115.945 119.300 -0.032 0.000 3.216 60 C HA 0.544 5.005 4.460 0.002 0.000 0.346 60 C C -1.235 173.748 174.990 -0.012 0.000 1.384 60 C CA -1.573 57.430 59.018 -0.025 0.000 1.208 60 C CB 0.498 28.221 27.740 -0.028 0.000 1.483 60 C HN 0.234 nan 8.230 nan 0.000 0.453 61 N N 0.931 119.624 118.700 -0.013 0.000 2.492 61 N HA 0.760 5.501 4.740 0.002 0.000 0.289 61 N C -0.742 174.767 175.510 -0.003 0.000 1.133 61 N CA 0.152 53.198 53.050 -0.006 0.000 0.961 61 N CB 1.854 40.333 38.487 -0.013 0.000 1.186 61 N HN 0.935 nan 8.380 nan 0.000 0.493 62 S N -0.136 115.569 115.700 0.009 0.000 2.537 62 S HA 0.353 4.824 4.470 0.002 0.000 0.271 62 S C -0.455 174.159 174.600 0.024 0.000 1.148 62 S CA -0.631 57.579 58.200 0.016 0.000 0.868 62 S CB 1.015 64.234 63.200 0.031 0.000 1.115 62 S HN 0.524 nan 8.310 nan 0.000 0.461 63 K N 2.800 123.213 120.400 0.021 0.000 2.402 63 K HA 0.385 4.706 4.320 0.002 0.000 0.204 63 K C 1.121 177.749 176.600 0.047 0.000 1.056 63 K CA 0.044 56.344 56.287 0.022 0.000 1.069 63 K CB 0.249 32.750 32.500 0.002 0.000 0.888 63 K HN 0.535 nan 8.250 nan 0.000 0.546 64 I N 0.528 121.136 120.570 0.064 0.000 2.141 64 I HA -0.104 4.067 4.170 0.002 0.000 0.236 64 I C 0.626 176.839 176.117 0.161 0.000 1.071 64 I CA 1.096 62.453 61.300 0.095 0.000 1.345 64 I CB 0.165 38.218 38.000 0.087 0.000 1.066 64 I HN -0.067 nan 8.210 nan 0.000 0.406 65 T N 0.451 115.105 114.554 0.167 0.000 2.900 65 T HA 0.446 4.797 4.350 0.002 0.000 0.295 65 T C -1.329 173.463 174.700 0.153 0.000 1.044 65 T CA -0.285 61.937 62.100 0.203 0.000 0.995 65 T CB 2.435 71.454 68.868 0.251 0.000 1.072 65 T HN -0.025 nan 8.240 nan 0.000 0.473 66 F N 3.046 122.973 119.950 -0.038 0.000 2.520 66 F HA 0.795 5.323 4.527 0.002 0.000 0.322 66 F C -1.613 174.126 175.800 -0.102 0.000 1.103 66 F CA -1.386 56.574 58.000 -0.067 0.000 0.926 66 F CB 0.850 39.818 39.000 -0.053 0.000 1.154 66 F HN 0.437 nan 8.300 nan 0.000 0.453 67 I N 5.130 125.003 120.570 -1.161 0.000 2.498 67 I HA 0.266 4.437 4.170 0.002 0.000 0.290 67 I C -1.343 174.027 176.117 -1.245 0.000 1.032 67 I CA -0.728 59.991 61.300 -0.969 0.000 1.073 67 I CB 1.965 39.534 38.000 -0.719 0.000 1.251 67 I HN 0.463 nan 8.210 nan 0.000 0.426 68 D N 4.908 124.851 120.400 -0.762 0.000 2.472 68 D HA 0.240 4.881 4.640 0.002 0.000 0.234 68 D C 1.001 177.203 176.300 -0.163 0.000 1.088 68 D CA -0.292 53.484 54.000 -0.373 0.000 0.882 68 D CB 1.908 42.683 40.800 -0.042 0.000 1.037 68 D HN 0.754 nan 8.370 nan 0.000 0.520 69 G N 3.198 111.886 108.800 -0.186 0.000 2.440 69 G HA2 -0.265 3.696 3.960 0.002 0.000 0.218 69 G HA3 -0.265 3.696 3.960 0.002 0.000 0.218 69 G C 1.123 176.044 174.900 0.034 0.000 1.154 69 G CA 0.468 45.515 45.100 -0.088 0.000 0.767 69 G HN 0.445 nan 8.290 nan 0.000 0.552 70 D N 0.419 120.824 120.400 0.009 0.000 2.183 70 D HA -0.002 4.639 4.640 0.002 0.000 0.203 70 D C 2.308 178.615 176.300 0.011 0.000 0.969 70 D CA 0.806 54.817 54.000 0.018 0.000 0.842 70 D CB -0.011 40.803 40.800 0.023 0.000 0.957 70 D HN 0.342 nan 8.370 nan 0.000 0.484 71 K N -0.540 119.873 120.400 0.022 0.000 2.367 71 K HA 0.225 4.546 4.320 0.002 0.000 0.194 71 K C 0.891 177.495 176.600 0.008 0.000 1.027 71 K CA 0.392 56.690 56.287 0.019 0.000 1.075 71 K CB 1.023 33.547 32.500 0.040 0.000 0.845 71 K HN 0.041 nan 8.250 nan 0.000 0.529 72 G N 1.961 110.785 108.800 0.040 0.000 2.272 72 G HA2 -0.216 3.745 3.960 0.002 0.000 0.280 72 G HA3 -0.216 3.745 3.960 0.002 0.000 0.280 72 G C -0.209 174.703 174.900 0.020 0.000 1.067 72 G CA -0.109 44.991 45.100 0.000 0.000 0.902 72 G HN 0.113 nan 8.290 nan 0.000 0.500 73 V N 0.443 120.407 119.914 0.082 0.000 2.483 73 V HA 0.788 4.909 4.120 0.002 0.000 0.295 73 V C 0.071 176.184 176.094 0.032 0.000 1.035 73 V CA -0.827 61.502 62.300 0.048 0.000 0.896 73 V CB 1.807 33.673 31.823 0.071 0.000 0.986 73 V HN 0.588 nan 8.190 nan 0.000 0.447 74 L N 6.783 128.018 121.223 0.020 0.000 2.404 74 L HA 0.674 5.015 4.340 0.002 0.000 0.272 74 L C -1.189 175.619 176.870 -0.103 0.000 0.980 74 L CA 0.062 54.878 54.840 -0.040 0.000 0.836 74 L CB 1.458 43.543 42.059 0.043 0.000 1.238 74 L HN 0.532 nan 8.230 nan 0.000 0.408 75 L N 4.593 125.753 121.223 -0.105 0.000 2.362 75 L HA 0.580 4.921 4.340 0.002 0.000 0.271 75 L C -0.941 175.852 176.870 -0.127 0.000 1.002 75 L CA -0.882 53.925 54.840 -0.056 0.000 0.818 75 L CB 1.937 44.061 42.059 0.108 0.000 1.298 75 L HN 0.511 nan 8.230 nan 0.000 0.420 76 H N 4.706 123.870 119.070 0.157 0.000 2.685 76 H HA 0.364 4.921 4.556 0.001 0.000 0.307 76 H C -0.249 175.183 175.328 0.173 0.000 1.017 76 H CA -0.599 55.542 56.048 0.155 0.000 1.237 76 H CB 1.406 31.263 29.762 0.159 0.000 1.409 76 H HN 0.458 nan 8.280 nan 0.000 0.488 77 R N 2.013 122.645 120.500 0.220 0.000 3.525 77 R HA -0.209 4.132 4.340 0.002 0.000 0.276 77 R C 1.118 177.384 176.300 -0.057 0.000 1.116 77 R CA 0.889 57.058 56.100 0.116 0.000 0.745 77 R CB -2.294 28.122 30.300 0.193 0.000 1.185 77 R HN 1.161 nan 8.270 nan 0.000 0.454 78 G N -1.862 106.900 108.800 -0.064 0.000 2.268 78 G HA2 -0.380 3.581 3.960 0.002 0.000 0.240 78 G HA3 -0.380 3.581 3.960 0.002 0.000 0.240 78 G C -0.111 174.647 174.900 -0.236 0.000 1.010 78 G CA 0.314 45.288 45.100 -0.210 0.000 0.618 78 G HN 0.323 nan 8.290 nan 0.000 0.516 79 Y N 2.083 122.417 120.300 0.057 0.000 2.365 79 Y HA 0.503 5.053 4.550 0.001 0.000 0.340 79 Y C -1.849 174.070 175.900 0.032 0.000 1.016 79 Y CA -2.345 55.783 58.100 0.047 0.000 1.196 79 Y CB 0.825 39.323 38.460 0.063 0.000 1.167 79 Y HN -0.014 nan 8.280 nan 0.000 0.509 80 P HA -0.071 nan 4.420 nan 0.000 0.265 80 P C 0.890 178.233 177.300 0.071 0.000 1.193 80 P CA 0.121 63.266 63.100 0.075 0.000 0.765 80 P CB 0.753 32.489 31.700 0.060 0.000 0.823 81 I N 4.427 125.006 120.570 0.014 0.000 2.264 81 I HA -0.283 3.888 4.170 0.002 0.000 0.248 81 I C 1.916 178.055 176.117 0.037 0.000 1.111 81 I CA 1.885 63.207 61.300 0.036 0.000 1.382 81 I CB -0.878 37.121 38.000 -0.001 0.000 1.060 81 I HN 0.403 nan 8.210 nan 0.000 0.418 82 A N -0.444 122.383 122.820 0.012 0.000 1.940 82 A HA -0.273 4.048 4.320 0.002 0.000 0.219 82 A C 2.239 179.830 177.584 0.011 0.000 1.176 82 A CA 1.962 53.999 52.037 -0.001 0.000 0.631 82 A CB -0.706 18.285 19.000 -0.015 0.000 0.814 82 A HN 0.654 nan 8.150 nan 0.000 0.446 83 Q N -0.579 119.239 119.800 0.029 0.000 2.119 83 Q HA -0.035 4.305 4.340 0.002 0.000 0.201 83 Q C 2.086 178.095 176.000 0.015 0.000 0.972 83 Q CA 1.250 57.069 55.803 0.026 0.000 0.847 83 Q CB -0.274 28.496 28.738 0.054 0.000 0.903 83 Q HN 0.689 nan 8.270 nan 0.000 0.433 84 L N 0.058 121.304 121.223 0.039 0.000 2.072 84 L HA -0.114 4.227 4.340 0.002 0.000 0.205 84 L C 2.521 179.407 176.870 0.026 0.000 1.079 84 L CA 0.899 55.757 54.840 0.030 0.000 0.752 84 L CB -0.590 41.526 42.059 0.096 0.000 0.906 84 L HN 0.179 nan 8.230 nan 0.000 0.436 85 A N -0.080 122.757 122.820 0.028 0.000 1.972 85 A HA -0.239 4.082 4.320 0.002 0.000 0.219 85 A C 2.191 179.773 177.584 -0.003 0.000 1.169 85 A CA 1.944 53.986 52.037 0.008 0.000 0.635 85 A CB -0.363 18.634 19.000 -0.006 0.000 0.810 85 A HN 0.400 nan 8.150 nan 0.000 0.446 86 E N 0.255 120.451 120.200 -0.006 0.000 2.112 86 E HA -0.059 4.292 4.350 0.002 0.000 0.190 86 E C 1.591 178.182 176.600 -0.014 0.000 0.979 86 E CA 1.554 57.947 56.400 -0.012 0.000 0.814 86 E CB -0.081 29.611 29.700 -0.014 0.000 0.762 86 E HN 0.627 nan 8.360 nan 0.000 0.460 87 N N -0.380 118.309 118.700 -0.019 0.000 2.407 87 N HA 0.181 4.921 4.740 0.002 0.000 0.182 87 N C -0.197 175.287 175.510 -0.043 0.000 1.079 87 N CA 0.577 53.607 53.050 -0.033 0.000 0.882 87 N CB 0.588 39.048 38.487 -0.045 0.000 1.106 87 N HN 0.102 nan 8.380 nan 0.000 0.461 88 A N 1.416 124.215 122.820 -0.035 0.000 2.302 88 A HA 0.507 4.828 4.320 0.002 0.000 0.285 88 A C 0.574 178.169 177.584 0.017 0.000 1.105 88 A CA -0.394 51.621 52.037 -0.036 0.000 0.816 88 A CB 0.502 19.479 19.000 -0.039 0.000 1.067 88 A HN 0.204 nan 8.150 nan 0.000 0.489 89 S N 0.673 116.390 115.700 0.028 0.000 2.632 89 S HA 0.257 4.728 4.470 0.002 0.000 0.271 89 S C 0.789 175.505 174.600 0.192 0.000 1.260 89 S CA -0.225 58.043 58.200 0.113 0.000 1.010 89 S CB 0.364 63.644 63.200 0.134 0.000 0.965 89 S HN 0.732 nan 8.310 nan 0.000 0.534 90 Y N 1.445 121.784 120.300 0.064 0.000 2.165 90 Y HA -0.253 4.298 4.550 0.001 0.000 0.286 90 Y C 2.146 178.044 175.900 -0.005 0.000 1.155 90 Y CA 2.004 60.119 58.100 0.026 0.000 1.164 90 Y CB -0.146 38.345 38.460 0.051 0.000 0.978 90 Y HN 0.804 nan 8.280 nan 0.000 0.513 91 E N 0.463 120.699 120.200 0.059 0.000 2.118 91 E HA -0.225 4.126 4.350 0.002 0.000 0.195 91 E C 1.878 178.520 176.600 0.071 0.000 0.992 91 E CA 1.655 58.052 56.400 -0.005 0.000 0.804 91 E CB -0.137 29.629 29.700 0.110 0.000 0.741 91 E HN 0.593 nan 8.360 nan 0.000 0.458 92 E N -0.058 120.244 120.200 0.169 0.000 2.077 92 E HA -0.145 4.206 4.350 0.002 0.000 0.193 92 E C 2.017 178.608 176.600 -0.015 0.000 0.989 92 E CA 1.151 57.586 56.400 0.058 0.000 0.800 92 E CB 0.082 29.762 29.700 -0.033 0.000 0.746 92 E HN 0.100 nan 8.360 nan 0.000 0.452 93 V N 1.296 121.218 119.914 0.013 0.000 2.548 93 V HA -0.216 3.905 4.120 0.002 0.000 0.249 93 V C 2.150 178.208 176.094 -0.060 0.000 1.055 93 V CA 1.235 63.543 62.300 0.013 0.000 1.065 93 V CB -0.336 31.555 31.823 0.112 0.000 0.681 93 V HN 0.262 nan 8.190 nan 0.000 0.462 94 I N -0.875 119.600 120.570 -0.159 0.000 2.179 94 I HA -0.281 3.890 4.170 0.002 0.000 0.242 94 I C 2.453 178.469 176.117 -0.167 0.000 1.088 94 I CA 2.061 63.245 61.300 -0.194 0.000 1.357 94 I CB -0.484 37.351 38.000 -0.275 0.000 1.051 94 I HN 0.338 nan 8.210 nan 0.000 0.409 95 Y N 1.461 121.424 120.300 -0.561 0.000 2.165 95 Y HA -0.293 4.258 4.550 0.002 0.000 0.286 95 Y C 2.342 178.031 175.900 -0.352 0.000 1.155 95 Y CA 1.608 59.191 58.100 -0.862 0.000 1.164 95 Y CB -0.322 37.483 38.460 -1.093 0.000 0.978 95 Y HN 0.064 nan 8.280 nan 0.000 0.513 96 L N 0.085 121.333 121.223 0.041 0.000 1.989 96 L HA -0.231 4.110 4.340 0.002 0.000 0.211 96 L C 2.205 179.080 176.870 0.009 0.000 1.071 96 L CA 1.930 56.817 54.840 0.078 0.000 0.749 96 L CB -0.939 41.170 42.059 0.083 0.000 0.890 96 L HN 0.341 nan 8.230 nan 0.000 0.431 97 L N -1.451 119.755 121.223 -0.030 0.000 2.083 97 L HA -0.209 4.132 4.340 0.002 0.000 0.209 97 L C 2.442 179.286 176.870 -0.043 0.000 1.083 97 L CA 0.908 55.730 54.840 -0.031 0.000 0.752 97 L CB -0.593 41.425 42.059 -0.069 0.000 0.899 97 L HN 0.343 nan 8.230 nan 0.000 0.433 98 L N -0.274 120.896 121.223 -0.089 0.000 2.072 98 L HA -0.092 4.249 4.340 0.002 0.000 0.205 98 L C 2.073 178.855 176.870 -0.147 0.000 1.079 98 L CA 1.755 56.541 54.840 -0.089 0.000 0.752 98 L CB -0.492 41.532 42.059 -0.060 0.000 0.906 98 L HN 0.266 nan 8.230 nan 0.000 0.436 99 N N -1.300 117.240 118.700 -0.267 0.000 2.414 99 N HA 0.170 4.911 4.740 0.002 0.000 0.177 99 N C 1.395 176.838 175.510 -0.111 0.000 1.062 99 N CA 1.007 53.896 53.050 -0.269 0.000 0.890 99 N CB 0.847 38.965 38.487 -0.614 0.000 1.070 99 N HN 0.413 nan 8.380 nan 0.000 0.454 100 G N 0.041 108.817 108.800 -0.040 0.000 2.278 100 G HA2 -0.165 3.796 3.960 0.002 0.000 0.210 100 G HA3 -0.165 3.796 3.960 0.002 0.000 0.210 100 G C -0.113 174.850 174.900 0.105 0.000 1.000 100 G CA -0.229 44.890 45.100 0.032 0.000 0.635 100 G HN 0.238 nan 8.290 nan 0.000 0.495 101 E N -0.419 119.874 120.200 0.154 0.000 2.416 101 E HA 0.616 4.967 4.350 0.002 0.000 0.273 101 E C -0.250 176.495 176.600 0.243 0.000 0.935 101 E CA -0.837 55.693 56.400 0.216 0.000 0.784 101 E CB 1.600 31.406 29.700 0.176 0.000 1.301 101 E HN 0.226 nan 8.360 nan 0.000 0.454 102 L N 2.985 124.289 121.223 0.136 0.000 2.397 102 L HA 0.241 4.582 4.340 0.002 0.000 0.271 102 L C -1.839 174.943 176.870 -0.147 0.000 1.148 102 L CA -1.456 53.358 54.840 -0.045 0.000 0.825 102 L CB 0.332 42.286 42.059 -0.175 0.000 1.117 102 L HN 0.141 nan 8.230 nan 0.000 0.456 103 P HA 0.138 nan 4.420 nan 0.000 0.279 103 P C -1.315 175.793 177.300 -0.321 0.000 1.239 103 P CA -0.626 62.058 63.100 -0.693 0.000 0.789 103 P CB 0.931 31.834 31.700 -1.329 0.000 0.933 104 N N 1.923 120.499 118.700 -0.207 0.000 2.366 104 N HA 0.084 4.825 4.740 0.002 0.000 0.277 104 N C 1.024 176.481 175.510 -0.089 0.000 1.275 104 N CA -0.435 52.545 53.050 -0.117 0.000 0.964 104 N CB 0.102 38.555 38.487 -0.057 0.000 1.167 104 N HN 0.128 nan 8.380 nan 0.000 0.568 105 K N -0.534 119.835 120.400 -0.051 0.000 2.057 105 K HA 0.037 4.358 4.320 0.002 0.000 0.207 105 K C 1.729 178.365 176.600 0.060 0.000 1.049 105 K CA 1.671 57.961 56.287 0.005 0.000 0.931 105 K CB -0.951 31.546 32.500 -0.006 0.000 0.714 105 K HN 0.622 nan 8.250 nan 0.000 0.440 106 A N 0.555 123.395 122.820 0.034 0.000 1.877 106 A HA -0.220 4.101 4.320 0.002 0.000 0.216 106 A C 2.126 179.748 177.584 0.063 0.000 1.186 106 A CA 1.833 53.899 52.037 0.048 0.000 0.620 106 A CB -0.628 18.395 19.000 0.037 0.000 0.822 106 A HN 0.529 nan 8.150 nan 0.000 0.443 107 Q N -2.148 117.673 119.800 0.035 0.000 2.084 107 Q HA -0.195 4.145 4.340 0.002 0.000 0.202 107 Q C 2.012 178.032 176.000 0.034 0.000 0.978 107 Q CA 1.766 57.595 55.803 0.044 0.000 0.844 107 Q CB -0.353 28.351 28.738 -0.057 0.000 0.898 107 Q HN 0.818 nan 8.270 nan 0.000 0.426 108 Y N 1.906 122.108 120.300 -0.164 0.000 2.181 108 Y HA -0.254 4.297 4.550 0.002 0.000 0.288 108 Y C 1.619 177.554 175.900 0.058 0.000 1.146 108 Y CA 1.747 59.779 58.100 -0.114 0.000 1.164 108 Y CB -0.043 38.330 38.460 -0.145 0.000 0.982 108 Y HN 0.096 nan 8.280 nan 0.000 0.515 109 D N -0.997 119.465 120.400 0.103 0.000 2.117 109 D HA -0.153 4.488 4.640 0.002 0.000 0.197 109 D C 2.156 178.470 176.300 0.023 0.000 0.987 109 D CA 1.990 56.017 54.000 0.045 0.000 0.829 109 D CB -0.552 40.298 40.800 0.083 0.000 0.961 109 D HN 0.342 nan 8.370 nan 0.000 0.460 110 T N 0.487 115.085 114.554 0.072 0.000 2.708 110 T HA -0.149 4.202 4.350 0.002 0.000 0.266 110 T C 1.722 176.483 174.700 0.101 0.000 1.037 110 T CA 0.686 62.838 62.100 0.086 0.000 1.146 110 T CB -0.468 68.472 68.868 0.121 0.000 0.865 110 T HN 0.094 nan 8.240 nan 0.000 0.435 111 F N 2.369 122.311 119.950 -0.013 0.000 2.069 111 F HA -0.197 4.331 4.527 0.001 0.000 0.298 111 F C 2.768 178.504 175.800 -0.107 0.000 1.113 111 F CA 1.980 59.972 58.000 -0.013 0.000 1.214 111 F CB -0.817 38.232 39.000 0.083 0.000 0.978 111 F HN 0.235 nan 8.300 nan 0.000 0.474 112 T N -1.808 112.700 114.554 -0.076 0.000 2.915 112 T HA -0.153 4.198 4.350 0.002 0.000 0.269 112 T C 1.794 176.421 174.700 -0.121 0.000 1.071 112 T CA 1.384 63.379 62.100 -0.177 0.000 1.132 112 T CB -0.617 68.080 68.868 -0.285 0.000 0.878 112 T HN 0.209 nan 8.240 nan 0.000 0.479 113 N N 1.249 119.902 118.700 -0.079 0.000 2.142 113 N HA -0.031 4.710 4.740 0.002 0.000 0.186 113 N C 2.070 177.540 175.510 -0.066 0.000 1.023 113 N CA 1.651 54.671 53.050 -0.050 0.000 0.852 113 N CB -0.946 37.529 38.487 -0.020 0.000 0.998 113 N HN 0.468 nan 8.380 nan 0.000 0.424 114 T N 1.956 116.462 114.554 -0.081 0.000 2.746 114 T HA 0.009 4.359 4.350 0.002 0.000 0.267 114 T C 2.092 176.767 174.700 -0.040 0.000 1.039 114 T CA 0.600 62.672 62.100 -0.047 0.000 1.142 114 T CB -0.196 68.624 68.868 -0.080 0.000 0.866 114 T HN 0.132 nan 8.240 nan 0.000 0.444 115 L N 1.186 122.301 121.223 -0.179 0.000 2.017 115 L HA -0.138 4.203 4.340 0.002 0.000 0.208 115 L C 3.140 179.991 176.870 -0.032 0.000 1.073 115 L CA 1.855 56.619 54.840 -0.128 0.000 0.745 115 L CB -1.283 40.661 42.059 -0.191 0.000 0.894 115 L HN 0.463 nan 8.230 nan 0.000 0.432 116 T N -3.610 110.918 114.554 -0.042 0.000 2.881 116 T HA -0.246 4.105 4.350 0.002 0.000 0.270 116 T C 1.509 176.169 174.700 -0.066 0.000 1.068 116 T CA 1.551 63.635 62.100 -0.027 0.000 1.131 116 T CB -0.619 68.239 68.868 -0.016 0.000 0.871 116 T HN 0.360 nan 8.240 nan 0.000 0.479 117 N N 0.270 118.893 118.700 -0.129 0.000 2.521 117 N HA -0.081 4.660 4.740 0.002 0.000 0.188 117 N C 0.569 175.760 175.510 -0.532 0.000 1.146 117 N CA 0.379 53.259 53.050 -0.284 0.000 0.893 117 N CB 0.043 38.336 38.487 -0.322 0.000 0.975 117 N HN 0.547 nan 8.380 nan 0.000 0.451 118 H N -1.690 117.359 119.070 -0.035 0.000 3.230 118 H HA 0.071 4.628 4.556 0.001 0.000 0.259 118 H C 1.396 176.700 175.328 -0.039 0.000 1.195 118 H CA 0.292 56.320 56.048 -0.032 0.000 1.112 118 H CB 0.631 30.358 29.762 -0.058 0.000 1.638 118 H HN 0.293 nan 8.280 nan 0.000 0.624 119 T N -1.046 113.520 114.554 0.020 0.000 2.951 119 T HA 0.038 4.389 4.350 0.002 0.000 0.268 119 T C 1.109 175.772 174.700 -0.061 0.000 1.073 119 T CA 0.223 62.309 62.100 -0.023 0.000 1.134 119 T CB -0.022 68.830 68.868 -0.027 0.000 0.884 119 T HN 0.032 nan 8.240 nan 0.000 0.479 120 L N 1.721 122.934 121.223 -0.017 0.000 2.397 120 L HA 0.411 4.752 4.340 0.002 0.000 0.271 120 L C 0.144 176.993 176.870 -0.036 0.000 1.148 120 L CA -0.659 54.179 54.840 -0.002 0.000 0.825 120 L CB 0.786 42.888 42.059 0.072 0.000 1.117 120 L HN 0.188 nan 8.230 nan 0.000 0.456 121 L N 2.172 123.327 121.223 -0.113 0.000 2.375 121 L HA 0.359 4.700 4.340 0.002 0.000 0.268 121 L C 0.353 177.233 176.870 0.017 0.000 1.058 121 L CA -0.859 53.913 54.840 -0.113 0.000 0.803 121 L CB 0.878 42.755 42.059 -0.304 0.000 1.212 121 L HN 0.507 nan 8.230 nan 0.000 0.451 122 H N 2.591 121.573 119.070 -0.146 0.000 2.975 122 H HA -0.006 4.551 4.556 0.002 0.000 0.303 122 H C 0.610 175.939 175.328 0.002 0.000 1.023 122 H CA 0.158 56.139 56.048 -0.112 0.000 1.473 122 H CB 1.144 30.693 29.762 -0.355 0.000 1.498 122 H HN 0.601 nan 8.280 nan 0.000 0.549 123 E N 3.810 124.082 120.200 0.119 0.000 2.219 123 E HA -0.264 4.087 4.350 0.002 0.000 0.198 123 E C 1.706 178.521 176.600 0.359 0.000 0.998 123 E CA 0.946 57.509 56.400 0.273 0.000 0.818 123 E CB 0.112 29.917 29.700 0.175 0.000 0.741 123 E HN 0.711 nan 8.360 nan 0.000 0.477 124 Q N 0.550 120.658 119.800 0.512 0.000 2.226 124 Q HA -0.096 4.245 4.340 0.002 0.000 0.204 124 Q C 2.031 178.250 176.000 0.365 0.000 0.975 124 Q CA 0.832 56.891 55.803 0.426 0.000 0.866 124 Q CB -0.202 28.824 28.738 0.480 0.000 0.915 124 Q HN 0.315 nan 8.270 nan 0.000 0.440 125 I N -0.129 120.622 120.570 0.302 0.000 2.423 125 I HA -0.306 3.865 4.170 0.002 0.000 0.254 125 I C 2.250 178.703 176.117 0.560 0.000 1.151 125 I CA 0.988 62.464 61.300 0.294 0.000 1.421 125 I CB -0.230 37.842 38.000 0.119 0.000 1.079 125 I HN 0.214 nan 8.210 nan 0.000 0.431 126 R N 0.739 121.590 120.500 0.585 0.000 2.105 126 R HA -0.167 4.174 4.340 0.002 0.000 0.239 126 R C 1.993 178.604 176.300 0.519 0.000 1.135 126 R CA 1.456 57.936 56.100 0.634 0.000 0.967 126 R CB -0.325 30.186 30.300 0.352 0.000 0.861 126 R HN 0.462 nan 8.270 nan 0.000 0.442 127 N N 0.083 119.000 118.700 0.362 0.000 2.289 127 N HA -0.178 4.563 4.740 0.002 0.000 0.184 127 N C 1.463 177.094 175.510 0.202 0.000 1.016 127 N CA 0.965 54.160 53.050 0.242 0.000 0.872 127 N CB -0.272 38.326 38.487 0.186 0.000 0.973 127 N HN 0.151 nan 8.380 nan 0.000 0.433 128 F N 0.868 120.887 119.950 0.116 0.000 2.171 128 F HA -0.084 4.444 4.527 0.002 0.000 0.300 128 F C 1.744 177.483 175.800 -0.102 0.000 1.090 128 F CA 1.044 59.015 58.000 -0.049 0.000 1.293 128 F CB -0.286 38.647 39.000 -0.113 0.000 1.013 128 F HN -0.140 nan 8.300 nan 0.000 0.486 129 F N 0.493 120.567 119.950 0.207 0.000 2.161 129 F HA -0.244 4.284 4.527 0.002 0.000 0.300 129 F C 2.118 177.686 175.800 -0.387 0.000 1.089 129 F CA 1.289 59.258 58.000 -0.051 0.000 1.282 129 F CB -0.953 38.004 39.000 -0.072 0.000 1.010 129 F HN -0.048 nan 8.300 nan 0.000 0.485 130 N N 0.200 118.911 118.700 0.019 0.000 2.573 130 N HA -0.074 4.666 4.740 0.002 0.000 0.187 130 N C 2.031 177.519 175.510 -0.036 0.000 1.107 130 N CA 0.978 54.080 53.050 0.086 0.000 0.918 130 N CB -0.627 37.931 38.487 0.118 0.000 0.966 130 N HN 0.357 nan 8.380 nan 0.000 0.448 131 G N -1.046 107.579 108.800 -0.292 0.000 2.712 131 G HA2 0.020 3.981 3.960 0.002 0.000 0.212 131 G HA3 0.020 3.981 3.960 0.002 0.000 0.212 131 G C 0.228 174.850 174.900 -0.462 0.000 1.142 131 G CA -0.136 44.675 45.100 -0.481 0.000 0.789 131 G HN 0.113 nan 8.290 nan 0.000 0.535 132 F N 0.260 120.140 119.950 -0.117 0.000 2.399 132 F HA 0.545 5.073 4.527 0.002 0.000 0.328 132 F C 1.039 176.974 175.800 0.225 0.000 1.084 132 F CA -1.072 56.947 58.000 0.031 0.000 1.053 132 F CB 1.276 40.294 39.000 0.029 0.000 1.209 132 F HN -0.244 nan 8.300 nan 0.000 0.502 133 R N 1.184 121.922 120.500 0.396 0.000 2.615 133 R HA 0.243 4.584 4.340 0.002 0.000 0.270 133 R C 1.168 177.673 176.300 0.341 0.000 1.081 133 R CA -0.719 55.551 56.100 0.283 0.000 1.154 133 R CB 0.648 31.058 30.300 0.183 0.000 1.063 133 R HN 0.561 nan 8.270 nan 0.000 0.519 134 R N 1.375 121.973 120.500 0.164 0.000 2.241 134 R HA -0.111 4.230 4.340 0.002 0.000 0.224 134 R C 0.574 176.908 176.300 0.057 0.000 1.101 134 R CA 1.225 57.332 56.100 0.012 0.000 0.995 134 R CB -0.267 29.947 30.300 -0.144 0.000 0.870 134 R HN 0.674 nan 8.270 nan 0.000 0.463 135 D N -0.545 119.910 120.400 0.092 0.000 2.342 135 D HA 0.095 4.736 4.640 0.002 0.000 0.221 135 D C 0.133 176.507 176.300 0.123 0.000 1.101 135 D CA -0.243 53.806 54.000 0.080 0.000 0.837 135 D CB -0.066 40.775 40.800 0.067 0.000 0.938 135 D HN -0.013 nan 8.370 nan 0.000 0.508 136 A N 0.700 123.622 122.820 0.171 0.000 2.445 136 A HA 0.124 4.444 4.320 0.002 0.000 0.242 136 A C 0.234 177.892 177.584 0.124 0.000 1.075 136 A CA -0.305 51.844 52.037 0.187 0.000 0.777 136 A CB 0.002 19.128 19.000 0.209 0.000 1.013 136 A HN 0.457 nan 8.150 nan 0.000 0.493 137 H N 3.102 122.226 119.070 0.090 0.000 2.803 137 H HA 0.131 4.687 4.556 0.001 0.000 0.330 137 H C -1.822 173.440 175.328 -0.110 0.000 1.057 137 H CA -1.496 54.586 56.048 0.057 0.000 1.458 137 H CB 1.086 30.980 29.762 0.220 0.000 1.470 137 H HN 0.294 nan 8.280 nan 0.000 0.560 138 P HA -0.191 nan 4.420 nan 0.000 0.217 138 P C 1.756 178.972 177.300 -0.141 0.000 1.148 138 P CA 1.152 64.180 63.100 -0.120 0.000 0.828 138 P CB 0.245 31.880 31.700 -0.108 0.000 0.783 139 M N -1.505 118.041 119.600 -0.091 0.000 2.229 139 M HA -0.050 4.431 4.480 0.002 0.000 0.264 139 M C 2.028 177.830 176.300 -0.830 0.000 1.063 139 M CA 1.536 56.446 55.300 -0.649 0.000 1.114 139 M CB -1.626 30.074 32.600 -1.500 0.000 1.387 139 M HN -0.091 nan 8.290 nan 0.000 0.420 140 A N 0.301 122.667 122.820 -0.755 0.000 1.930 140 A HA -0.098 4.223 4.320 0.002 0.000 0.217 140 A C 2.183 179.625 177.584 -0.238 0.000 1.175 140 A CA 1.139 52.962 52.037 -0.356 0.000 0.627 140 A CB -0.696 18.341 19.000 0.062 0.000 0.815 140 A HN 0.454 nan 8.150 nan 0.000 0.443 141 I N -1.012 119.248 120.570 -0.516 0.000 2.252 141 I HA -0.204 3.967 4.170 0.002 0.000 0.245 141 I C 2.420 178.382 176.117 -0.259 0.000 1.102 141 I CA 0.998 61.822 61.300 -0.794 0.000 1.385 141 I CB -0.280 37.281 38.000 -0.733 0.000 1.064 141 I HN 0.334 nan 8.210 nan 0.000 0.414 142 L N 0.439 121.546 121.223 -0.193 0.000 2.017 142 L HA -0.239 4.102 4.340 0.002 0.000 0.208 142 L C 2.683 179.512 176.870 -0.069 0.000 1.073 142 L CA 1.721 56.502 54.840 -0.099 0.000 0.745 142 L CB -0.594 41.414 42.059 -0.084 0.000 0.894 142 L HN 0.407 nan 8.230 nan 0.000 0.432 143 C N -0.359 118.888 119.300 -0.088 0.000 2.413 143 C HA -0.120 4.341 4.460 0.002 0.000 0.278 143 C C 2.870 177.884 174.990 0.040 0.000 1.224 143 C CA 1.114 60.119 59.018 -0.022 0.000 1.732 143 C CB -1.554 26.188 27.740 0.003 0.000 2.050 143 C HN 0.706 nan 8.230 nan 0.000 0.463 144 G N -0.740 108.154 108.800 0.157 0.000 2.418 144 G HA2 -0.158 3.803 3.960 0.002 0.000 0.217 144 G HA3 -0.158 3.803 3.960 0.002 0.000 0.217 144 G C 1.761 176.665 174.900 0.006 0.000 1.158 144 G CA 1.611 46.874 45.100 0.271 0.000 0.771 144 G HN 0.575 nan 8.290 nan 0.000 0.545 145 T N 0.704 115.234 114.554 -0.040 0.000 2.821 145 T HA -0.054 4.297 4.350 0.002 0.000 0.267 145 T C 2.506 177.014 174.700 -0.321 0.000 1.046 145 T CA 1.033 62.864 62.100 -0.447 0.000 1.139 145 T CB -0.105 68.571 68.868 -0.319 0.000 0.871 145 T HN 0.067 nan 8.240 nan 0.000 0.454 146 V N 1.440 121.270 119.914 -0.139 0.000 2.453 146 V HA -0.034 4.087 4.120 0.002 0.000 0.247 146 V C 2.855 178.923 176.094 -0.042 0.000 1.048 146 V CA 1.823 64.093 62.300 -0.050 0.000 1.049 146 V CB -1.260 30.558 31.823 -0.009 0.000 0.672 146 V HN 0.575 nan 8.190 nan 0.000 0.457 147 G N -0.190 108.564 108.800 -0.077 0.000 2.418 147 G HA2 -0.219 3.742 3.960 0.002 0.000 0.217 147 G HA3 -0.219 3.742 3.960 0.002 0.000 0.217 147 G C 1.770 176.605 174.900 -0.108 0.000 1.158 147 G CA 1.037 46.102 45.100 -0.058 0.000 0.771 147 G HN 0.592 nan 8.290 nan 0.000 0.545 148 A N 0.445 123.102 122.820 -0.272 0.000 1.933 148 A HA 0.045 4.365 4.320 0.002 0.000 0.218 148 A C 2.319 179.823 177.584 -0.134 0.000 1.175 148 A CA 1.583 53.414 52.037 -0.343 0.000 0.628 148 A CB -0.461 17.948 19.000 -0.986 0.000 0.814 148 A HN 0.414 nan 8.150 nan 0.000 0.444 149 L N 1.119 122.276 121.223 -0.110 0.000 2.189 149 L HA -0.192 4.149 4.340 0.002 0.000 0.214 149 L C 2.705 179.537 176.870 -0.063 0.000 1.097 149 L CA 2.455 57.295 54.840 0.001 0.000 0.764 149 L CB -0.633 41.445 42.059 0.031 0.000 0.900 149 L HN 0.565 nan 8.230 nan 0.000 0.436 150 S N -1.159 114.503 115.700 -0.064 0.000 2.419 150 S HA -0.159 4.312 4.470 0.002 0.000 0.235 150 S C 2.107 176.611 174.600 -0.161 0.000 1.019 150 S CA 0.820 58.959 58.200 -0.102 0.000 0.982 150 S CB -0.803 62.409 63.200 0.020 0.000 0.789 150 S HN 0.489 nan 8.310 nan 0.000 0.490 151 A N 0.783 123.498 122.820 -0.175 0.000 1.969 151 A HA 0.186 4.506 4.320 0.002 0.000 0.218 151 A C 1.689 178.958 177.584 -0.525 0.000 1.169 151 A CA 0.997 52.839 52.037 -0.325 0.000 0.635 151 A CB -0.924 17.836 19.000 -0.400 0.000 0.810 151 A HN 0.585 nan 8.150 nan 0.000 0.445 152 F N -2.226 117.411 119.950 -0.521 0.000 2.748 152 F HA 0.085 4.613 4.527 0.001 0.000 0.299 152 F C 0.117 175.197 175.800 -1.201 0.000 1.154 152 F CA 0.595 58.096 58.000 -0.831 0.000 1.446 152 F CB -0.119 38.302 39.000 -0.965 0.000 1.112 152 F HN 0.242 nan 8.300 nan 0.000 0.584 153 Y N 0.199 120.352 120.300 -0.246 0.000 2.511 153 Y HA 0.264 4.815 4.550 0.001 0.000 0.356 153 Y C -1.708 174.108 175.900 -0.140 0.000 1.002 153 Y CA -2.284 55.680 58.100 -0.226 0.000 1.127 153 Y CB 0.101 38.288 38.460 -0.454 0.000 1.137 153 Y HN -0.159 nan 8.280 nan 0.000 0.652 154 P HA -0.150 nan 4.420 nan 0.000 0.220 154 P C 0.514 177.827 177.300 0.022 0.000 1.148 154 P CA 1.410 64.487 63.100 -0.039 0.000 0.803 154 P CB 0.594 32.244 31.700 -0.082 0.000 0.782 155 D N 0.232 120.665 120.400 0.055 0.000 2.310 155 D HA -0.032 4.609 4.640 0.002 0.000 0.212 155 D C 1.951 178.313 176.300 0.103 0.000 0.965 155 D CA 0.971 55.015 54.000 0.074 0.000 0.879 155 D CB -0.374 40.477 40.800 0.085 0.000 0.921 155 D HN 0.184 nan 8.370 nan 0.000 0.510 156 A N 0.698 123.599 122.820 0.136 0.000 2.123 156 A HA -0.089 4.232 4.320 0.002 0.000 0.214 156 A C 1.817 179.479 177.584 0.130 0.000 1.152 156 A CA 0.371 52.508 52.037 0.167 0.000 0.728 156 A CB -0.184 18.975 19.000 0.265 0.000 0.814 156 A HN 0.049 nan 8.150 nan 0.000 0.464 157 N N 0.631 119.384 118.700 0.088 0.000 2.132 157 N HA -0.130 4.611 4.740 0.002 0.000 0.191 157 N C -0.072 175.482 175.510 0.073 0.000 1.015 157 N CA 1.713 54.800 53.050 0.063 0.000 0.864 157 N CB -0.114 38.390 38.487 0.030 0.000 1.006 157 N HN 0.531 nan 8.380 nan 0.000 0.430 158 D N -0.448 120.000 120.400 0.080 0.000 2.328 158 D HA 0.276 4.917 4.640 0.002 0.000 0.243 158 D C -1.088 175.264 176.300 0.088 0.000 1.324 158 D CA -0.324 53.724 54.000 0.079 0.000 0.966 158 D CB 0.199 41.029 40.800 0.051 0.000 1.324 158 D HN -0.054 nan 8.370 nan 0.000 0.549 159 I N 2.089 122.732 120.570 0.121 0.000 2.396 159 I HA 0.566 4.737 4.170 0.002 0.000 0.292 159 I C 1.140 177.301 176.117 0.073 0.000 0.999 159 I CA -0.434 60.935 61.300 0.115 0.000 1.310 159 I CB 1.914 40.023 38.000 0.182 0.000 1.404 159 I HN 0.429 nan 8.210 nan 0.000 0.496 160 A N 6.229 129.080 122.820 0.051 0.000 1.975 160 A HA 0.427 4.748 4.320 0.002 0.000 0.197 160 A C 0.767 178.361 177.584 0.017 0.000 1.537 160 A CA 0.028 52.081 52.037 0.026 0.000 0.972 160 A CB 0.086 19.099 19.000 0.022 0.000 1.019 160 A HN 0.597 nan 8.150 nan 0.000 0.488 161 I N 0.696 121.283 120.570 0.028 0.000 2.471 161 I HA 0.312 4.483 4.170 0.002 0.000 0.286 161 I C -0.385 175.743 176.117 0.019 0.000 1.079 161 I CA -0.695 60.618 61.300 0.021 0.000 1.398 161 I CB 1.532 39.549 38.000 0.029 0.000 1.403 161 I HN 0.173 nan 8.210 nan 0.000 0.530 162 P HA -0.224 nan 4.420 nan 0.000 0.216 162 P C 1.463 178.766 177.300 0.005 0.000 1.150 162 P CA 2.051 65.144 63.100 -0.011 0.000 0.837 162 P CB 0.121 31.808 31.700 -0.023 0.000 0.786 163 A N -0.558 122.271 122.820 0.015 0.000 2.015 163 A HA -0.171 4.149 4.320 0.002 0.000 0.219 163 A C 2.081 179.683 177.584 0.030 0.000 1.163 163 A CA 1.992 54.041 52.037 0.020 0.000 0.646 163 A CB -1.298 17.716 19.000 0.023 0.000 0.806 163 A HN 0.478 nan 8.150 nan 0.000 0.448 164 N N -0.938 117.789 118.700 0.044 0.000 2.331 164 N HA -0.073 4.668 4.740 0.002 0.000 0.180 164 N C 1.904 177.474 175.510 0.099 0.000 1.019 164 N CA 0.699 53.788 53.050 0.066 0.000 0.881 164 N CB -0.083 38.450 38.487 0.078 0.000 0.972 164 N HN 0.453 nan 8.380 nan 0.000 0.435 165 R N 0.730 121.296 120.500 0.111 0.000 2.073 165 R HA -0.042 4.299 4.340 0.002 0.000 0.229 165 R C 1.137 177.533 176.300 0.161 0.000 1.120 165 R CA 1.011 57.237 56.100 0.210 0.000 0.967 165 R CB -0.097 30.236 30.300 0.055 0.000 0.862 165 R HN 0.264 nan 8.270 nan 0.000 0.436 166 D N 1.066 121.502 120.400 0.060 0.000 2.097 166 D HA -0.166 4.475 4.640 0.002 0.000 0.195 166 D C 1.874 178.157 176.300 -0.029 0.000 0.989 166 D CA 0.960 54.972 54.000 0.020 0.000 0.827 166 D CB -0.195 40.606 40.800 0.003 0.000 0.966 166 D HN 0.049 nan 8.370 nan 0.000 0.456 167 L N 0.983 122.182 121.223 -0.040 0.000 2.083 167 L HA -0.061 4.280 4.340 0.002 0.000 0.209 167 L C 2.122 178.885 176.870 -0.178 0.000 1.083 167 L CA 1.598 56.362 54.840 -0.126 0.000 0.752 167 L CB -0.750 41.256 42.059 -0.088 0.000 0.899 167 L HN -0.042 nan 8.230 nan 0.000 0.433 168 A N -0.538 122.223 122.820 -0.098 0.000 1.898 168 A HA -0.060 4.261 4.320 0.002 0.000 0.216 168 A C 2.463 179.831 177.584 -0.361 0.000 1.181 168 A CA 1.710 53.623 52.037 -0.208 0.000 0.620 168 A CB -1.148 17.764 19.000 -0.146 0.000 0.819 168 A HN 0.550 nan 8.150 nan 0.000 0.442 169 A N -0.731 121.986 122.820 -0.171 0.000 1.877 169 A HA -0.146 4.175 4.320 0.002 0.000 0.216 169 A C 2.185 179.652 177.584 -0.194 0.000 1.186 169 A CA 2.057 54.008 52.037 -0.144 0.000 0.620 169 A CB -0.499 18.520 19.000 0.031 0.000 0.822 169 A HN 0.427 nan 8.150 nan 0.000 0.443 170 M N -0.765 118.713 119.600 -0.203 0.000 2.159 170 M HA -0.083 4.398 4.480 0.002 0.000 0.263 170 M C 2.182 178.327 176.300 -0.259 0.000 1.063 170 M CA 1.401 56.549 55.300 -0.253 0.000 1.110 170 M CB -1.184 31.247 32.600 -0.282 0.000 1.374 170 M HN 0.410 nan 8.290 nan 0.000 0.411 171 R N -0.038 120.270 120.500 -0.320 0.000 2.092 171 R HA -0.054 4.287 4.340 0.002 0.000 0.231 171 R C 2.291 178.491 176.300 -0.167 0.000 1.119 171 R CA 1.031 56.976 56.100 -0.259 0.000 0.970 171 R CB -0.342 29.782 30.300 -0.293 0.000 0.864 171 R HN 0.310 nan 8.270 nan 0.000 0.440 172 L N 0.226 121.267 121.223 -0.302 0.000 2.056 172 L HA -0.157 4.184 4.340 0.002 0.000 0.207 172 L C 2.260 179.059 176.870 -0.118 0.000 1.078 172 L CA 1.233 55.914 54.840 -0.265 0.000 0.749 172 L CB -0.242 41.541 42.059 -0.459 0.000 0.901 172 L HN 0.171 nan 8.230 nan 0.000 0.433 173 I N -0.443 120.059 120.570 -0.113 0.000 2.286 173 I HA -0.275 3.896 4.170 0.002 0.000 0.248 173 I C 2.653 178.809 176.117 0.065 0.000 1.115 173 I CA 1.160 62.436 61.300 -0.039 0.000 1.392 173 I CB -0.397 37.532 38.000 -0.117 0.000 1.065 173 I HN 0.207 nan 8.210 nan 0.000 0.418 174 A N 0.592 123.415 122.820 0.005 0.000 1.930 174 A HA -0.119 4.202 4.320 0.002 0.000 0.215 174 A C 2.265 179.843 177.584 -0.011 0.000 1.176 174 A CA 1.201 53.266 52.037 0.046 0.000 0.632 174 A CB -0.208 18.812 19.000 0.033 0.000 0.819 174 A HN 0.300 nan 8.150 nan 0.000 0.445 175 K N -0.984 119.396 120.400 -0.032 0.000 2.262 175 K HA 0.134 4.455 4.320 0.002 0.000 0.200 175 K C 1.668 178.207 176.600 -0.101 0.000 1.049 175 K CA 0.654 56.898 56.287 -0.073 0.000 0.979 175 K CB -0.162 32.322 32.500 -0.026 0.000 0.773 175 K HN 0.385 nan 8.250 nan 0.000 0.474 176 I N 2.315 122.846 120.570 -0.064 0.000 2.264 176 I HA -0.183 3.988 4.170 0.002 0.000 0.248 176 I C -1.417 174.624 176.117 -0.127 0.000 1.111 176 I CA 1.362 62.622 61.300 -0.066 0.000 1.382 176 I CB -0.369 37.617 38.000 -0.024 0.000 1.060 176 I HN 0.032 nan 8.210 nan 0.000 0.418 177 P HA -0.069 nan 4.420 nan 0.000 0.217 177 P C 1.658 178.904 177.300 -0.089 0.000 1.151 177 P CA 1.626 64.569 63.100 -0.262 0.000 0.828 177 P CB -0.153 31.278 31.700 -0.449 0.000 0.788 178 T N -0.343 114.079 114.554 -0.220 0.000 2.777 178 T HA -0.082 4.269 4.350 0.002 0.000 0.266 178 T C 1.777 176.171 174.700 -0.509 0.000 1.040 178 T CA 1.063 62.903 62.100 -0.434 0.000 1.141 178 T CB -0.880 67.639 68.868 -0.582 0.000 0.868 178 T HN 0.066 nan 8.240 nan 0.000 0.444 179 I N 1.409 121.809 120.570 -0.283 0.000 2.226 179 I HA -0.173 3.998 4.170 0.002 0.000 0.245 179 I C 2.966 179.125 176.117 0.070 0.000 1.100 179 I CA 1.091 62.355 61.300 -0.060 0.000 1.374 179 I CB -0.526 37.469 38.000 -0.009 0.000 1.057 179 I HN 0.197 nan 8.210 nan 0.000 0.413 180 A N 0.849 123.697 122.820 0.047 0.000 1.877 180 A HA -0.187 4.134 4.320 0.002 0.000 0.216 180 A C 2.546 180.229 177.584 0.166 0.000 1.186 180 A CA 2.016 54.132 52.037 0.132 0.000 0.620 180 A CB -0.872 18.221 19.000 0.155 0.000 0.822 180 A HN 0.437 nan 8.150 nan 0.000 0.443 181 A N -1.690 121.218 122.820 0.146 0.000 1.898 181 A HA -0.109 4.212 4.320 0.002 0.000 0.216 181 A C 1.919 179.524 177.584 0.034 0.000 1.181 181 A CA 1.465 53.516 52.037 0.024 0.000 0.620 181 A CB -0.785 18.175 19.000 -0.067 0.000 0.819 181 A HN 0.706 nan 8.150 nan 0.000 0.442 182 W N -0.161 120.870 121.300 -0.448 0.000 2.402 182 W HA 0.038 4.699 4.660 0.001 0.000 0.286 182 W C 2.744 178.821 176.519 -0.736 0.000 1.221 182 W CA 0.589 57.292 57.345 -1.071 0.000 1.257 182 W CB -0.925 27.536 29.460 -1.666 0.000 1.120 182 W HN 0.420 nan 8.180 nan 0.000 0.551 183 A N -0.710 122.146 122.820 0.061 0.000 1.877 183 A HA -0.253 4.068 4.320 0.002 0.000 0.216 183 A C 1.898 179.587 177.584 0.176 0.000 1.186 183 A CA 1.742 53.940 52.037 0.269 0.000 0.620 183 A CB -1.488 17.652 19.000 0.234 0.000 0.822 183 A HN 0.325 nan 8.150 nan 0.000 0.443 184 Y N 0.923 121.221 120.300 -0.003 0.000 2.097 184 Y HA -0.205 4.346 4.550 0.001 0.000 0.282 184 Y C 2.150 178.038 175.900 -0.020 0.000 1.152 184 Y CA 2.222 60.296 58.100 -0.043 0.000 1.136 184 Y CB -0.202 38.176 38.460 -0.137 0.000 0.975 184 Y HN 0.131 nan 8.280 nan 0.000 0.498 185 K N -0.394 119.870 120.400 -0.227 0.000 2.103 185 K HA -0.257 4.063 4.320 0.002 0.000 0.207 185 K C 2.062 178.625 176.600 -0.063 0.000 1.048 185 K CA 1.836 57.980 56.287 -0.238 0.000 0.930 185 K CB -1.335 31.139 32.500 -0.043 0.000 0.716 185 K HN 0.525 nan 8.250 nan 0.000 0.444 186 Y N 2.352 122.664 120.300 0.020 0.000 2.128 186 Y HA -0.273 4.278 4.550 0.001 0.000 0.284 186 Y C 2.477 178.378 175.900 0.002 0.000 1.154 186 Y CA 2.510 60.686 58.100 0.126 0.000 1.149 186 Y CB -0.610 38.013 38.460 0.271 0.000 0.976 186 Y HN 0.283 nan 8.280 nan 0.000 0.505 187 T N -2.334 112.223 114.554 0.005 0.000 2.962 187 T HA -0.153 4.198 4.350 0.002 0.000 0.270 187 T C 1.428 176.005 174.700 -0.206 0.000 1.088 187 T CA 1.309 63.355 62.100 -0.090 0.000 1.127 187 T CB -0.199 68.657 68.868 -0.021 0.000 0.883 187 T HN 0.327 nan 8.240 nan 0.000 0.493 188 Q N 0.661 120.278 119.800 -0.304 0.000 2.392 188 Q HA 0.281 4.622 4.340 0.002 0.000 0.203 188 Q C 1.779 177.638 176.000 -0.236 0.000 0.917 188 Q CA 0.669 56.295 55.803 -0.295 0.000 0.939 188 Q CB 0.131 28.599 28.738 -0.450 0.000 1.063 188 Q HN 0.794 nan 8.270 nan 0.000 0.516 189 G N 1.669 110.311 108.800 -0.263 0.000 2.160 189 G HA2 -0.282 3.678 3.960 0.002 0.000 0.251 189 G HA3 -0.282 3.678 3.960 0.002 0.000 0.251 189 G C -0.236 174.544 174.900 -0.200 0.000 1.008 189 G CA 0.393 45.346 45.100 -0.246 0.000 0.724 189 G HN 0.363 nan 8.290 nan 0.000 0.514 190 E N -0.043 120.042 120.200 -0.191 0.000 2.222 190 E HA 0.643 4.994 4.350 0.002 0.000 0.272 190 E C 0.737 177.250 176.600 -0.144 0.000 0.982 190 E CA -0.306 56.003 56.400 -0.151 0.000 0.842 190 E CB 1.363 30.977 29.700 -0.144 0.000 1.144 190 E HN 0.597 nan 8.360 nan 0.000 0.397 191 A N 2.839 125.572 122.820 -0.145 0.000 2.498 191 A HA 0.130 4.451 4.320 0.002 0.000 0.239 191 A C -0.286 177.239 177.584 -0.098 0.000 1.068 191 A CA 0.003 51.925 52.037 -0.192 0.000 0.766 191 A CB -0.112 18.805 19.000 -0.139 0.000 1.003 191 A HN 0.578 nan 8.150 nan 0.000 0.497 192 F N 1.685 121.355 119.950 -0.467 0.000 2.529 192 F HA 0.164 4.692 4.527 0.001 0.000 0.365 192 F C 0.549 176.089 175.800 -0.433 0.000 1.102 192 F CA -0.308 57.241 58.000 -0.751 0.000 1.271 192 F CB 0.546 38.566 39.000 -1.634 0.000 1.120 192 F HN 0.272 nan 8.300 nan 0.000 0.579 193 I N 4.081 124.621 120.570 -0.051 0.000 2.404 193 I HA 0.209 4.380 4.170 0.002 0.000 0.293 193 I C -0.186 176.044 176.117 0.188 0.000 0.992 193 I CA -0.947 60.404 61.300 0.084 0.000 1.149 193 I CB 1.180 39.197 38.000 0.030 0.000 1.315 193 I HN 0.439 nan 8.210 nan 0.000 0.446 194 Y N 6.799 127.245 120.300 0.244 0.000 2.314 194 Y HA 0.254 4.805 4.550 0.002 0.000 0.334 194 Y C -1.572 174.403 175.900 0.125 0.000 1.266 194 Y CA -1.435 56.819 58.100 0.257 0.000 1.391 194 Y CB -0.011 38.566 38.460 0.195 0.000 1.306 194 Y HN 0.386 nan 8.280 nan 0.000 0.558 195 P HA 0.189 nan 4.420 nan 0.000 0.272 195 P C -1.120 176.252 177.300 0.120 0.000 1.223 195 P CA -0.264 62.895 63.100 0.099 0.000 0.784 195 P CB 0.849 32.566 31.700 0.029 0.000 0.923 196 R N 1.849 122.401 120.500 0.086 0.000 2.439 196 R HA 0.255 4.596 4.340 0.002 0.000 0.310 196 R C 0.989 177.328 176.300 0.065 0.000 0.955 196 R CA -0.645 55.504 56.100 0.082 0.000 0.853 196 R CB 0.852 31.206 30.300 0.090 0.000 1.171 196 R HN 0.339 nan 8.270 nan 0.000 0.449 197 N N 1.635 120.366 118.700 0.052 0.000 2.364 197 N HA -0.167 4.574 4.740 0.002 0.000 0.183 197 N C 0.834 176.374 175.510 0.051 0.000 1.022 197 N CA 1.194 54.269 53.050 0.042 0.000 0.883 197 N CB 0.071 38.574 38.487 0.026 0.000 0.965 197 N HN 0.641 nan 8.380 nan 0.000 0.438 198 D N -0.245 120.189 120.400 0.057 0.000 2.349 198 D HA -0.056 4.585 4.640 0.002 0.000 0.224 198 D C 0.239 176.585 176.300 0.077 0.000 1.029 198 D CA 0.123 54.160 54.000 0.062 0.000 0.879 198 D CB -0.034 40.801 40.800 0.057 0.000 0.906 198 D HN 0.184 nan 8.370 nan 0.000 0.528 199 L N 1.363 122.638 121.223 0.086 0.000 2.325 199 L HA 0.279 4.620 4.340 0.002 0.000 0.278 199 L C 0.397 177.337 176.870 0.116 0.000 1.023 199 L CA -1.224 53.678 54.840 0.104 0.000 0.811 199 L CB 1.529 43.654 42.059 0.110 0.000 1.249 199 L HN -0.070 nan 8.230 nan 0.000 0.431 200 N N 0.366 119.151 118.700 0.141 0.000 2.364 200 N HA -0.039 4.702 4.740 0.002 0.000 0.264 200 N C 0.772 176.417 175.510 0.224 0.000 1.263 200 N CA -0.218 52.941 53.050 0.181 0.000 0.959 200 N CB 0.286 38.891 38.487 0.197 0.000 1.204 200 N HN 0.506 nan 8.380 nan 0.000 0.550 201 Y N -0.515 119.860 120.300 0.125 0.000 2.102 201 Y HA -0.261 4.290 4.550 0.001 0.000 0.280 201 Y C 2.451 178.471 175.900 0.200 0.000 1.178 201 Y CA 3.039 61.223 58.100 0.140 0.000 1.146 201 Y CB -0.730 37.811 38.460 0.136 0.000 0.968 201 Y HN 0.691 nan 8.280 nan 0.000 0.504 202 A N -0.275 122.768 122.820 0.371 0.000 1.898 202 A HA -0.167 4.153 4.320 0.002 0.000 0.216 202 A C 2.056 179.771 177.584 0.219 0.000 1.181 202 A CA 1.748 53.954 52.037 0.282 0.000 0.620 202 A CB -0.660 18.487 19.000 0.244 0.000 0.819 202 A HN 0.604 nan 8.150 nan 0.000 0.442 203 E N -0.233 120.083 120.200 0.193 0.000 2.072 203 E HA -0.178 4.173 4.350 0.002 0.000 0.191 203 E C 1.973 178.665 176.600 0.153 0.000 0.985 203 E CA 1.016 57.520 56.400 0.175 0.000 0.801 203 E CB -0.269 29.525 29.700 0.158 0.000 0.750 203 E HN 0.716 nan 8.360 nan 0.000 0.452 204 N N 0.171 118.945 118.700 0.124 0.000 2.244 204 N HA -0.162 4.579 4.740 0.002 0.000 0.183 204 N C 1.735 177.277 175.510 0.053 0.000 1.016 204 N CA 0.625 53.720 53.050 0.074 0.000 0.866 204 N CB -0.030 38.481 38.487 0.041 0.000 0.980 204 N HN 0.056 nan 8.380 nan 0.000 0.430 205 F N 1.910 121.790 119.950 -0.116 0.000 2.186 205 F HA 0.016 4.544 4.527 0.001 0.000 0.299 205 F C 2.082 177.794 175.800 -0.147 0.000 1.090 205 F CA 0.776 58.675 58.000 -0.168 0.000 1.307 205 F CB -0.440 38.453 39.000 -0.179 0.000 1.019 205 F HN -0.016 nan 8.300 nan 0.000 0.489 206 L N -0.994 120.177 121.223 -0.087 0.000 2.056 206 L HA -0.216 4.125 4.340 0.002 0.000 0.207 206 L C 2.770 179.502 176.870 -0.230 0.000 1.078 206 L CA 1.546 56.335 54.840 -0.085 0.000 0.749 206 L CB -0.987 41.214 42.059 0.235 0.000 0.901 206 L HN 0.203 nan 8.230 nan 0.000 0.433 207 S N -0.057 115.541 115.700 -0.170 0.000 2.356 207 S HA -0.215 4.256 4.470 0.002 0.000 0.223 207 S C 2.079 176.436 174.600 -0.407 0.000 1.032 207 S CA 1.360 59.319 58.200 -0.402 0.000 1.005 207 S CB -0.131 63.047 63.200 -0.036 0.000 0.867 207 S HN 0.282 nan 8.310 nan 0.000 0.449 208 M N 0.011 119.452 119.600 -0.265 0.000 2.213 208 M HA -0.061 4.420 4.480 0.002 0.000 0.263 208 M C 2.387 178.489 176.300 -0.330 0.000 1.062 208 M CA 1.463 56.639 55.300 -0.207 0.000 1.105 208 M CB -0.348 32.182 32.600 -0.116 0.000 1.385 208 M HN 0.426 nan 8.290 nan 0.000 0.417 209 M N -1.379 117.842 119.600 -0.631 0.000 2.287 209 M HA -0.052 4.429 4.480 0.002 0.000 0.266 209 M C 1.079 176.963 176.300 -0.694 0.000 1.079 209 M CA 1.595 56.409 55.300 -0.810 0.000 1.146 209 M CB 0.182 31.841 32.600 -1.568 0.000 1.374 209 M HN 0.178 nan 8.290 nan 0.000 0.435 210 F N -0.691 119.073 119.950 -0.311 0.000 2.706 210 F HA 0.372 4.900 4.527 0.001 0.000 0.308 210 F C 1.125 176.719 175.800 -0.343 0.000 1.095 210 F CA -0.849 57.002 58.000 -0.249 0.000 1.244 210 F CB 0.028 38.948 39.000 -0.132 0.000 1.063 210 F HN -0.104 nan 8.300 nan 0.000 0.582 211 A N 1.916 124.473 122.820 -0.438 0.000 2.498 211 A HA 0.480 4.801 4.320 0.002 0.000 0.239 211 A C 0.279 177.866 177.584 0.006 0.000 1.068 211 A CA -0.146 51.769 52.037 -0.203 0.000 0.766 211 A CB 0.235 19.128 19.000 -0.178 0.000 1.003 211 A HN 0.389 nan 8.150 nan 0.000 0.497 212 R N 2.060 122.615 120.500 0.091 0.000 2.873 212 R HA 0.477 4.818 4.340 0.002 0.000 0.264 212 R C 0.286 176.618 176.300 0.054 0.000 1.026 212 R CA -1.097 55.041 56.100 0.063 0.000 1.002 212 R CB 0.734 31.080 30.300 0.078 0.000 1.174 212 R HN 0.633 nan 8.270 nan 0.000 0.488 213 M N 0.889 120.505 119.600 0.027 0.000 2.562 213 M HA -0.035 4.446 4.480 0.002 0.000 0.257 213 M C 1.384 177.699 176.300 0.026 0.000 1.099 213 M CA 1.198 56.511 55.300 0.023 0.000 1.099 213 M CB -0.638 31.961 32.600 -0.001 0.000 1.427 213 M HN 0.714 nan 8.290 nan 0.000 0.489 214 S N 0.057 115.774 115.700 0.030 0.000 2.528 214 S HA 0.083 4.554 4.470 0.002 0.000 0.219 214 S C 0.462 175.083 174.600 0.035 0.000 0.985 214 S CA -0.282 57.933 58.200 0.026 0.000 0.914 214 S CB -0.089 63.123 63.200 0.020 0.000 0.776 214 S HN 0.655 nan 8.310 nan 0.000 0.526 215 E N -0.100 120.132 120.200 0.053 0.000 2.416 215 E HA 0.500 4.851 4.350 0.002 0.000 0.280 215 E C -3.511 173.138 176.600 0.082 0.000 1.055 215 E CA -2.194 54.239 56.400 0.055 0.000 0.825 215 E CB 0.006 29.734 29.700 0.048 0.000 1.312 215 E HN -0.034 nan 8.360 nan 0.000 0.452 216 P HA 0.085 nan 4.420 nan 0.000 0.271 216 P C -1.464 175.916 177.300 0.133 0.000 1.216 216 P CA -0.128 63.029 63.100 0.095 0.000 0.776 216 P CB 0.060 31.795 31.700 0.059 0.000 0.881 217 Y N 2.685 123.011 120.300 0.044 0.000 2.316 217 Y HA 0.269 4.820 4.550 0.002 0.000 0.331 217 Y C 0.189 176.117 175.900 0.045 0.000 1.083 217 Y CA -0.118 58.013 58.100 0.051 0.000 1.206 217 Y CB 0.924 39.426 38.460 0.070 0.000 1.195 217 Y HN 0.204 nan 8.280 nan 0.000 0.497 218 K N 5.785 125.837 120.400 -0.580 0.000 2.339 218 K HA 0.408 4.729 4.320 0.002 0.000 0.264 218 K C -1.249 174.969 176.600 -0.636 0.000 0.986 218 K CA -0.842 55.197 56.287 -0.413 0.000 0.866 218 K CB 1.579 33.930 32.500 -0.249 0.000 1.103 218 K HN 0.417 nan 8.250 nan 0.000 0.441 219 V N 3.318 123.058 119.914 -0.290 0.000 2.521 219 V HA -0.022 4.098 4.120 0.002 0.000 0.286 219 V C 0.455 176.496 176.094 -0.088 0.000 1.034 219 V CA -0.502 61.733 62.300 -0.109 0.000 1.045 219 V CB 0.394 32.280 31.823 0.104 0.000 0.974 219 V HN 0.684 nan 8.190 nan 0.000 0.480 220 N N 7.427 126.085 118.700 -0.071 0.000 2.411 220 N HA 0.226 4.967 4.740 0.002 0.000 0.259 220 N C -1.627 173.885 175.510 0.004 0.000 1.103 220 N CA -2.045 50.978 53.050 -0.045 0.000 0.954 220 N CB 1.819 40.276 38.487 -0.050 0.000 1.085 220 N HN 0.258 nan 8.380 nan 0.000 0.485 221 P HA -0.113 nan 4.420 nan 0.000 0.221 221 P C 1.337 178.651 177.300 0.023 0.000 1.145 221 P CA 0.569 63.682 63.100 0.022 0.000 0.795 221 P CB 0.454 32.163 31.700 0.014 0.000 0.775 222 V N -0.320 119.600 119.914 0.010 0.000 2.307 222 V HA -0.211 3.910 4.120 0.002 0.000 0.245 222 V C 2.444 178.549 176.094 0.018 0.000 1.045 222 V CA 1.614 63.919 62.300 0.008 0.000 1.024 222 V CB -1.140 30.680 31.823 -0.004 0.000 0.651 222 V HN 0.075 nan 8.190 nan 0.000 0.449 223 L N 0.011 121.249 121.223 0.025 0.000 2.093 223 L HA -0.091 4.250 4.340 0.002 0.000 0.208 223 L C 2.726 179.641 176.870 0.074 0.000 1.085 223 L CA 1.404 56.272 54.840 0.046 0.000 0.755 223 L CB -0.867 41.226 42.059 0.056 0.000 0.904 223 L HN 0.362 nan 8.230 nan 0.000 0.435 224 A N 0.252 123.122 122.820 0.082 0.000 1.933 224 A HA -0.181 4.140 4.320 0.002 0.000 0.218 224 A C 2.415 180.049 177.584 0.083 0.000 1.175 224 A CA 1.298 53.396 52.037 0.102 0.000 0.628 224 A CB -0.407 18.656 19.000 0.104 0.000 0.814 224 A HN 0.303 nan 8.150 nan 0.000 0.444 225 R N -0.677 119.857 120.500 0.057 0.000 2.092 225 R HA -0.032 4.309 4.340 0.002 0.000 0.231 225 R C 2.483 178.801 176.300 0.031 0.000 1.119 225 R CA 1.095 57.220 56.100 0.043 0.000 0.970 225 R CB -0.393 29.923 30.300 0.027 0.000 0.864 225 R HN 0.515 nan 8.270 nan 0.000 0.440 226 A N 1.002 123.838 122.820 0.027 0.000 1.898 226 A HA -0.195 4.126 4.320 0.002 0.000 0.216 226 A C 2.103 179.695 177.584 0.014 0.000 1.181 226 A CA 1.325 53.369 52.037 0.012 0.000 0.620 226 A CB -0.361 18.645 19.000 0.009 0.000 0.819 226 A HN 0.209 nan 8.150 nan 0.000 0.442 227 M N 0.632 120.259 119.600 0.046 0.000 2.117 227 M HA -0.154 4.327 4.480 0.002 0.000 0.262 227 M C 1.689 177.994 176.300 0.008 0.000 1.065 227 M CA 2.259 57.593 55.300 0.056 0.000 1.114 227 M CB -0.894 31.785 32.600 0.131 0.000 1.361 227 M HN 0.513 nan 8.290 nan 0.000 0.408 228 N N -0.304 118.418 118.700 0.037 0.000 2.061 228 N HA -0.175 4.565 4.740 0.002 0.000 0.193 228 N C 1.843 177.308 175.510 -0.075 0.000 1.030 228 N CA 1.861 54.925 53.050 0.024 0.000 0.856 228 N CB -0.115 38.419 38.487 0.078 0.000 1.023 228 N HN 0.389 nan 8.380 nan 0.000 0.424 229 R N -0.177 120.296 120.500 -0.045 0.000 2.075 229 R HA -0.020 4.321 4.340 0.002 0.000 0.232 229 R C 2.271 178.515 176.300 -0.094 0.000 1.126 229 R CA 1.299 57.364 56.100 -0.060 0.000 0.963 229 R CB -0.431 29.848 30.300 -0.034 0.000 0.858 229 R HN 0.360 nan 8.270 nan 0.000 0.435 230 I N 0.963 121.485 120.570 -0.079 0.000 2.208 230 I HA -0.319 3.852 4.170 0.002 0.000 0.245 230 I C 2.236 178.302 176.117 -0.084 0.000 1.097 230 I CA 1.305 62.582 61.300 -0.039 0.000 1.363 230 I CB -0.177 37.803 38.000 -0.034 0.000 1.051 230 I HN 0.159 nan 8.210 nan 0.000 0.413 231 L N 0.076 121.108 121.223 -0.318 0.000 2.046 231 L HA -0.234 4.107 4.340 0.002 0.000 0.208 231 L C 2.489 178.941 176.870 -0.696 0.000 1.077 231 L CA 1.491 55.915 54.840 -0.694 0.000 0.747 231 L CB -0.477 40.760 42.059 -1.371 0.000 0.896 231 L HN 0.221 nan 8.230 nan 0.000 0.432 232 I N -0.289 119.966 120.570 -0.525 0.000 2.226 232 I HA -0.310 3.861 4.170 0.002 0.000 0.245 232 I C 2.334 178.418 176.117 -0.056 0.000 1.100 232 I CA 1.317 62.526 61.300 -0.152 0.000 1.374 232 I CB -0.172 37.807 38.000 -0.034 0.000 1.057 232 I HN 0.234 nan 8.210 nan 0.000 0.413 233 L N -0.491 120.670 121.223 -0.104 0.000 2.275 233 L HA -0.194 4.147 4.340 0.002 0.000 0.215 233 L C 1.690 178.378 176.870 -0.304 0.000 1.119 233 L CA 1.224 55.963 54.840 -0.168 0.000 0.790 233 L CB -0.579 41.330 42.059 -0.250 0.000 0.919 233 L HN 0.356 nan 8.230 nan 0.000 0.443 234 H N -1.774 117.170 119.070 -0.211 0.000 2.652 234 H HA 0.258 4.815 4.556 0.001 0.000 0.274 234 H C 1.988 177.271 175.328 -0.076 0.000 1.021 234 H CA 0.428 56.312 56.048 -0.275 0.000 1.187 234 H CB 0.387 29.840 29.762 -0.515 0.000 1.505 234 H HN 0.180 nan 8.280 nan 0.000 0.530 235 A N 0.322 123.178 122.820 0.059 0.000 1.883 235 A HA -0.138 4.183 4.320 0.002 0.000 0.217 235 A C 0.561 178.146 177.584 0.001 0.000 1.186 235 A CA 1.992 54.066 52.037 0.063 0.000 0.624 235 A CB -0.061 18.999 19.000 0.100 0.000 0.822 235 A HN 0.479 nan 8.150 nan 0.000 0.444 236 D N -4.519 115.899 120.400 0.031 0.000 2.837 236 D HA 0.407 5.048 4.640 0.002 0.000 0.220 236 D C -0.944 175.576 176.300 0.367 0.000 1.236 236 D CA -0.519 53.550 54.000 0.114 0.000 0.838 236 D CB 0.788 41.586 40.800 -0.002 0.000 1.647 236 D HN 0.208 nan 8.370 nan 0.000 0.486 237 H N 3.752 122.955 119.070 0.222 0.000 2.825 237 H HA 0.188 4.745 4.556 0.001 0.000 0.226 237 H C 0.027 175.463 175.328 0.180 0.000 1.414 237 H CA -0.178 56.013 56.048 0.238 0.000 1.198 237 H CB 0.244 30.171 29.762 0.275 0.000 2.013 237 H HN 0.702 nan 8.280 nan 0.000 0.530 238 E N 0.269 120.513 120.200 0.073 0.000 3.295 238 E HA -0.233 4.118 4.350 0.002 0.000 0.276 238 E C -0.398 176.242 176.600 0.067 0.000 1.444 238 E CA 0.953 57.360 56.400 0.011 0.000 1.960 238 E CB -0.383 29.224 29.700 -0.156 0.000 1.995 238 E HN 0.446 nan 8.360 nan 0.000 0.507 239 Q N 1.411 121.223 119.800 0.021 0.000 2.938 239 Q HA 0.142 4.483 4.340 0.002 0.000 0.343 239 Q C -0.227 175.801 176.000 0.046 0.000 1.185 239 Q CA 0.408 56.234 55.803 0.038 0.000 0.939 239 Q CB -1.096 27.639 28.738 -0.004 0.000 1.480 239 Q HN 0.328 nan 8.270 nan 0.000 0.442 240 N N -1.203 117.566 118.700 0.115 0.000 2.288 240 N HA 0.159 4.900 4.740 0.002 0.000 0.237 240 N C 1.115 176.646 175.510 0.035 0.000 1.311 240 N CA 0.339 53.442 53.050 0.088 0.000 0.909 240 N CB 0.545 39.189 38.487 0.261 0.000 1.167 240 N HN 0.013 nan 8.380 nan 0.000 0.476 241 A N 0.180 122.903 122.820 -0.162 0.000 1.883 241 A HA -0.244 4.077 4.320 0.002 0.000 0.217 241 A C 2.241 179.878 177.584 0.088 0.000 1.186 241 A CA 2.354 54.327 52.037 -0.108 0.000 0.624 241 A CB -1.643 17.199 19.000 -0.263 0.000 0.822 241 A HN 0.839 nan 8.150 nan 0.000 0.444 242 S N -1.429 114.485 115.700 0.357 0.000 2.368 242 S HA -0.131 4.340 4.470 0.002 0.000 0.224 242 S C 1.860 176.566 174.600 0.177 0.000 1.029 242 S CA 1.831 60.227 58.200 0.326 0.000 0.988 242 S CB -1.165 62.391 63.200 0.593 0.000 0.838 242 S HN 0.459 nan 8.310 nan 0.000 0.462 243 T N 2.276 117.071 114.554 0.403 0.000 2.821 243 T HA 0.009 4.360 4.350 0.002 0.000 0.267 243 T C 2.065 176.839 174.700 0.122 0.000 1.046 243 T CA 1.514 63.815 62.100 0.335 0.000 1.139 243 T CB -0.536 68.562 68.868 0.383 0.000 0.871 243 T HN 0.506 nan 8.240 nan 0.000 0.454 244 S N 0.855 116.601 115.700 0.076 0.000 2.402 244 S HA -0.080 4.391 4.470 0.002 0.000 0.229 244 S C 2.324 176.903 174.600 -0.035 0.000 1.021 244 S CA 1.109 59.305 58.200 -0.006 0.000 0.974 244 S CB -0.417 62.755 63.200 -0.047 0.000 0.800 244 S HN 0.517 nan 8.310 nan 0.000 0.484 245 T N 1.884 116.417 114.554 -0.035 0.000 2.812 245 T HA -0.008 4.343 4.350 0.002 0.000 0.264 245 T C 1.948 176.590 174.700 -0.097 0.000 1.042 245 T CA 0.921 62.982 62.100 -0.065 0.000 1.140 245 T CB -0.314 68.510 68.868 -0.074 0.000 0.870 245 T HN 0.168 nan 8.240 nan 0.000 0.445 246 V N 1.465 121.292 119.914 -0.145 0.000 2.343 246 V HA -0.176 3.945 4.120 0.002 0.000 0.247 246 V C 2.643 178.743 176.094 0.009 0.000 1.051 246 V CA 1.660 63.874 62.300 -0.143 0.000 1.036 246 V CB -0.514 31.184 31.823 -0.208 0.000 0.654 246 V HN 0.365 nan 8.190 nan 0.000 0.451 247 R N -0.727 119.795 120.500 0.037 0.000 2.081 247 R HA -0.096 4.245 4.340 0.002 0.000 0.235 247 R C 2.341 178.658 176.300 0.027 0.000 1.131 247 R CA 1.417 57.553 56.100 0.060 0.000 0.960 247 R CB -0.388 29.927 30.300 0.026 0.000 0.856 247 R HN 0.409 nan 8.270 nan 0.000 0.436 248 L N 0.106 121.321 121.223 -0.014 0.000 2.017 248 L HA -0.169 4.171 4.340 0.002 0.000 0.208 248 L C 2.456 179.325 176.870 -0.002 0.000 1.073 248 L CA 1.418 56.244 54.840 -0.024 0.000 0.745 248 L CB -0.366 41.666 42.059 -0.045 0.000 0.894 248 L HN 0.238 nan 8.230 nan 0.000 0.432 249 A N -0.459 122.357 122.820 -0.007 0.000 1.933 249 A HA -0.140 4.181 4.320 0.002 0.000 0.218 249 A C 2.256 179.865 177.584 0.041 0.000 1.175 249 A CA 1.586 53.622 52.037 -0.002 0.000 0.628 249 A CB -1.236 17.740 19.000 -0.039 0.000 0.814 249 A HN 0.520 nan 8.150 nan 0.000 0.444 250 G N -0.032 108.825 108.800 0.095 0.000 2.422 250 G HA2 -0.153 3.808 3.960 0.002 0.000 0.218 250 G HA3 -0.153 3.808 3.960 0.002 0.000 0.218 250 G C 1.857 176.859 174.900 0.170 0.000 1.140 250 G CA 1.536 46.777 45.100 0.235 0.000 0.775 250 G HN 0.886 nan 8.290 nan 0.000 0.545 251 S N 0.867 116.618 115.700 0.083 0.000 2.465 251 S HA -0.154 4.317 4.470 0.002 0.000 0.241 251 S C 2.149 176.769 174.600 0.034 0.000 1.000 251 S CA 1.983 60.205 58.200 0.036 0.000 0.964 251 S CB -0.768 62.435 63.200 0.005 0.000 0.763 251 S HN 0.510 nan 8.310 nan 0.000 0.512 252 T N -3.149 111.431 114.554 0.045 0.000 3.129 252 T HA 0.477 4.828 4.350 0.002 0.000 0.251 252 T C 1.541 176.272 174.700 0.050 0.000 1.117 252 T CA 0.631 62.752 62.100 0.035 0.000 1.034 252 T CB -0.315 68.570 68.868 0.027 0.000 0.968 252 T HN 1.251 nan 8.240 nan 0.000 0.526 253 G N 1.062 109.912 108.800 0.083 0.000 2.157 253 G HA2 -0.020 3.941 3.960 0.002 0.000 0.248 253 G HA3 -0.020 3.941 3.960 0.002 0.000 0.248 253 G C 0.320 175.292 174.900 0.121 0.000 0.979 253 G CA -0.128 45.035 45.100 0.106 0.000 0.650 253 G HN 1.172 nan 8.290 nan 0.000 0.529 254 A N 0.070 122.952 122.820 0.103 0.000 2.483 254 A HA 0.473 4.794 4.320 0.002 0.000 0.238 254 A C 0.906 178.527 177.584 0.063 0.000 1.070 254 A CA 0.453 52.530 52.037 0.066 0.000 0.770 254 A CB 0.188 19.206 19.000 0.031 0.000 1.008 254 A HN 0.840 nan 8.150 nan 0.000 0.497 255 N N 2.643 121.365 118.700 0.036 0.000 2.301 255 N HA -0.040 4.701 4.740 0.002 0.000 0.267 255 N C -1.276 174.174 175.510 -0.100 0.000 1.304 255 N CA -0.841 52.227 53.050 0.030 0.000 0.851 255 N CB 0.831 39.353 38.487 0.059 0.000 1.070 255 N HN 0.360 nan 8.380 nan 0.000 0.483 256 P HA -0.152 nan 4.420 nan 0.000 0.219 256 P C 1.173 178.143 177.300 -0.549 0.000 1.146 256 P CA 1.303 63.913 63.100 -0.816 0.000 0.808 256 P CB -0.039 30.696 31.700 -1.608 0.000 0.779 257 F N 1.060 120.824 119.950 -0.310 0.000 2.186 257 F HA -0.044 4.484 4.527 0.001 0.000 0.299 257 F C 2.755 178.449 175.800 -0.177 0.000 1.090 257 F CA 1.364 59.242 58.000 -0.203 0.000 1.307 257 F CB -1.430 37.514 39.000 -0.093 0.000 1.019 257 F HN -0.054 nan 8.300 nan 0.000 0.489 258 A N -1.132 121.701 122.820 0.023 0.000 1.969 258 A HA -0.146 4.174 4.320 0.002 0.000 0.218 258 A C 2.215 179.733 177.584 -0.111 0.000 1.169 258 A CA 1.525 53.542 52.037 -0.034 0.000 0.635 258 A CB -1.435 17.553 19.000 -0.020 0.000 0.810 258 A HN 0.479 nan 8.150 nan 0.000 0.445 259 C N -0.959 118.232 119.300 -0.181 0.000 2.440 259 C HA -0.049 4.412 4.460 0.002 0.000 0.278 259 C C 2.406 177.213 174.990 -0.304 0.000 1.295 259 C CA 0.794 59.674 59.018 -0.230 0.000 1.738 259 C CB -1.205 26.362 27.740 -0.289 0.000 1.987 259 C HN 0.578 nan 8.230 nan 0.000 0.492 260 I N 1.741 122.123 120.570 -0.314 0.000 2.439 260 I HA -0.078 4.093 4.170 0.002 0.000 0.251 260 I C 2.581 178.502 176.117 -0.327 0.000 1.139 260 I CA 1.284 62.377 61.300 -0.345 0.000 1.438 260 I CB -0.940 36.953 38.000 -0.177 0.000 1.085 260 I HN 0.238 nan 8.210 nan 0.000 0.427 261 A N 0.206 122.912 122.820 -0.189 0.000 1.933 261 A HA -0.105 4.216 4.320 0.002 0.000 0.218 261 A C 2.520 180.009 177.584 -0.158 0.000 1.175 261 A CA 1.718 53.678 52.037 -0.128 0.000 0.628 261 A CB -0.900 18.063 19.000 -0.061 0.000 0.814 261 A HN 0.381 nan 8.150 nan 0.000 0.444 262 A N -0.480 122.225 122.820 -0.190 0.000 1.930 262 A HA 0.164 4.484 4.320 0.002 0.000 0.217 262 A C 2.375 179.796 177.584 -0.273 0.000 1.175 262 A CA 1.775 53.710 52.037 -0.170 0.000 0.627 262 A CB -1.269 17.643 19.000 -0.146 0.000 0.815 262 A HN 0.688 nan 8.150 nan 0.000 0.443 263 G N 0.036 108.510 108.800 -0.544 0.000 2.422 263 G HA2 -0.168 3.793 3.960 0.002 0.000 0.218 263 G HA3 -0.168 3.793 3.960 0.002 0.000 0.218 263 G C 1.507 175.995 174.900 -0.688 0.000 1.146 263 G CA 1.075 45.621 45.100 -0.925 0.000 0.769 263 G HN 0.474 nan 8.290 nan 0.000 0.547 264 I N 1.354 121.618 120.570 -0.510 0.000 2.226 264 I HA -0.185 3.986 4.170 0.002 0.000 0.245 264 I C 3.293 179.432 176.117 0.036 0.000 1.100 264 I CA 0.927 62.178 61.300 -0.083 0.000 1.374 264 I CB -0.204 37.775 38.000 -0.034 0.000 1.057 264 I HN 0.246 nan 8.210 nan 0.000 0.413 265 A N 0.820 123.658 122.820 0.029 0.000 1.883 265 A HA -0.215 4.106 4.320 0.002 0.000 0.217 265 A C 2.552 180.242 177.584 0.176 0.000 1.186 265 A CA 2.082 54.220 52.037 0.169 0.000 0.624 265 A CB -0.938 18.124 19.000 0.104 0.000 0.822 265 A HN 0.437 nan 8.150 nan 0.000 0.444 266 A N -0.743 122.129 122.820 0.087 0.000 1.902 266 A HA -0.042 4.279 4.320 0.002 0.000 0.217 266 A C 2.137 179.864 177.584 0.238 0.000 1.181 266 A CA 1.706 53.828 52.037 0.141 0.000 0.623 266 A CB -0.651 18.416 19.000 0.112 0.000 0.818 266 A HN 0.672 nan 8.150 nan 0.000 0.443 267 L N -1.563 119.762 121.223 0.169 0.000 2.127 267 L HA -0.148 4.193 4.340 0.002 0.000 0.211 267 L C 2.144 179.046 176.870 0.053 0.000 1.089 267 L CA 1.726 56.531 54.840 -0.059 0.000 0.757 267 L CB -0.514 41.512 42.059 -0.055 0.000 0.899 267 L HN 0.662 nan 8.230 nan 0.000 0.434 268 W N 1.205 122.483 121.300 -0.036 0.000 2.350 268 W HA 0.028 4.689 4.660 0.002 0.000 0.289 268 W C 1.417 177.934 176.519 -0.003 0.000 1.215 268 W CA 0.668 57.996 57.345 -0.029 0.000 1.236 268 W CB -1.133 28.303 29.460 -0.040 0.000 1.130 268 W HN 0.176 nan 8.180 nan 0.000 0.541 269 G N 1.680 110.571 108.800 0.153 0.000 2.321 269 G HA2 0.006 3.967 3.960 0.002 0.000 0.237 269 G HA3 0.006 3.967 3.960 0.002 0.000 0.237 269 G C -1.375 173.587 174.900 0.104 0.000 1.282 269 G CA -0.320 44.806 45.100 0.043 0.000 0.886 269 G HN 0.094 nan 8.290 nan 0.000 0.528 270 P HA -0.099 nan 4.420 nan 0.000 0.225 270 P C 1.516 178.906 177.300 0.150 0.000 1.148 270 P CA 1.426 64.594 63.100 0.113 0.000 0.779 270 P CB 0.294 32.040 31.700 0.076 0.000 0.780 271 A N -2.095 120.807 122.820 0.136 0.000 2.169 271 A HA -0.045 4.276 4.320 0.002 0.000 0.212 271 A C 1.665 179.370 177.584 0.201 0.000 1.153 271 A CA 0.811 52.932 52.037 0.141 0.000 0.756 271 A CB -0.831 18.222 19.000 0.087 0.000 0.813 271 A HN 0.194 nan 8.150 nan 0.000 0.471 272 H N -1.669 117.459 119.070 0.097 0.000 3.766 272 H HA 0.471 5.027 4.556 0.001 0.000 0.238 272 H C 1.982 177.386 175.328 0.127 0.000 1.565 272 H CA 0.382 56.487 56.048 0.096 0.000 1.479 272 H CB -0.333 29.468 29.762 0.065 0.000 0.719 272 H HN 0.036 nan 8.280 nan 0.000 0.717 273 G N -0.725 107.965 108.800 -0.183 0.000 2.462 273 G HA2 -0.191 3.770 3.960 0.002 0.000 0.220 273 G HA3 -0.191 3.770 3.960 0.002 0.000 0.220 273 G C 1.518 176.511 174.900 0.156 0.000 1.121 273 G CA 0.785 45.761 45.100 -0.207 0.000 0.758 273 G HN 0.629 nan 8.290 nan 0.000 0.559 274 G N 0.756 109.663 108.800 0.178 0.000 2.535 274 G HA2 0.102 4.063 3.960 0.002 0.000 0.218 274 G HA3 0.102 4.063 3.960 0.002 0.000 0.218 274 G C 1.837 176.892 174.900 0.257 0.000 1.122 274 G CA 1.207 46.461 45.100 0.256 0.000 0.769 274 G HN 0.603 nan 8.290 nan 0.000 0.549 275 A N 2.039 125.015 122.820 0.259 0.000 2.019 275 A HA -0.143 4.178 4.320 0.002 0.000 0.219 275 A C 2.229 179.976 177.584 0.272 0.000 1.164 275 A CA 1.993 54.185 52.037 0.259 0.000 0.644 275 A CB -0.438 18.729 19.000 0.277 0.000 0.805 275 A HN 0.552 nan 8.150 nan 0.000 0.449 276 N N 0.486 119.376 118.700 0.317 0.000 2.244 276 N HA -0.197 4.543 4.740 0.002 0.000 0.183 276 N C 1.450 177.194 175.510 0.390 0.000 1.016 276 N CA 1.726 54.956 53.050 0.300 0.000 0.866 276 N CB -0.616 38.040 38.487 0.282 0.000 0.980 276 N HN 0.727 nan 8.380 nan 0.000 0.430 277 E N 0.175 120.619 120.200 0.407 0.000 2.107 277 E HA 0.029 4.379 4.350 0.002 0.000 0.191 277 E C 1.820 178.564 176.600 0.241 0.000 0.982 277 E CA 0.840 57.455 56.400 0.360 0.000 0.809 277 E CB -0.225 29.641 29.700 0.276 0.000 0.756 277 E HN 0.420 nan 8.360 nan 0.000 0.459 278 A N 0.624 123.573 122.820 0.215 0.000 1.972 278 A HA -0.112 4.209 4.320 0.002 0.000 0.219 278 A C 2.361 180.025 177.584 0.134 0.000 1.169 278 A CA 1.248 53.383 52.037 0.162 0.000 0.635 278 A CB -0.576 18.523 19.000 0.165 0.000 0.810 278 A HN 0.235 nan 8.150 nan 0.000 0.446 279 V N -0.608 119.390 119.914 0.141 0.000 2.343 279 V HA -0.230 3.891 4.120 0.002 0.000 0.247 279 V C 2.490 178.585 176.094 0.002 0.000 1.051 279 V CA 1.958 64.292 62.300 0.056 0.000 1.036 279 V CB -0.621 31.203 31.823 0.001 0.000 0.654 279 V HN 0.526 nan 8.190 nan 0.000 0.451 280 L N -0.423 120.851 121.223 0.086 0.000 2.093 280 L HA -0.131 4.210 4.340 0.002 0.000 0.208 280 L C 2.411 179.302 176.870 0.035 0.000 1.085 280 L CA 1.866 56.754 54.840 0.080 0.000 0.755 280 L CB -0.568 41.632 42.059 0.234 0.000 0.904 280 L HN 0.235 nan 8.230 nan 0.000 0.435 281 K N -1.108 119.322 120.400 0.050 0.000 2.057 281 K HA -0.208 4.113 4.320 0.002 0.000 0.207 281 K C 2.104 178.698 176.600 -0.011 0.000 1.049 281 K CA 1.773 58.077 56.287 0.027 0.000 0.931 281 K CB -0.258 32.273 32.500 0.051 0.000 0.714 281 K HN 0.321 nan 8.250 nan 0.000 0.440 282 M N 1.077 120.662 119.600 -0.025 0.000 2.086 282 M HA -0.184 4.297 4.480 0.002 0.000 0.261 282 M C 1.872 178.048 176.300 -0.207 0.000 1.067 282 M CA 1.636 56.869 55.300 -0.111 0.000 1.116 282 M CB -0.070 32.474 32.600 -0.092 0.000 1.348 282 M HN 0.100 nan 8.290 nan 0.000 0.407 283 L N 0.326 121.450 121.223 -0.165 0.000 2.083 283 L HA -0.144 4.197 4.340 0.002 0.000 0.209 283 L C 2.826 179.627 176.870 -0.114 0.000 1.083 283 L CA 1.165 55.904 54.840 -0.169 0.000 0.752 283 L CB -1.011 40.958 42.059 -0.150 0.000 0.899 283 L HN 0.431 nan 8.230 nan 0.000 0.433 284 A N 0.095 122.873 122.820 -0.071 0.000 1.933 284 A HA -0.200 4.121 4.320 0.002 0.000 0.218 284 A C 2.386 179.941 177.584 -0.048 0.000 1.175 284 A CA 1.462 53.473 52.037 -0.043 0.000 0.628 284 A CB -0.433 18.557 19.000 -0.017 0.000 0.814 284 A HN 0.303 nan 8.150 nan 0.000 0.444 285 R N -0.673 119.790 120.500 -0.061 0.000 2.092 285 R HA 0.025 4.366 4.340 0.002 0.000 0.231 285 R C 1.935 178.192 176.300 -0.071 0.000 1.119 285 R CA 1.395 57.465 56.100 -0.050 0.000 0.970 285 R CB -0.390 29.890 30.300 -0.034 0.000 0.864 285 R HN 0.583 nan 8.270 nan 0.000 0.440 286 I N -0.595 119.890 120.570 -0.142 0.000 2.202 286 I HA -0.190 3.981 4.170 0.002 0.000 0.242 286 I C 2.060 178.135 176.117 -0.069 0.000 1.091 286 I CA 1.466 62.681 61.300 -0.143 0.000 1.368 286 I CB -0.428 37.419 38.000 -0.255 0.000 1.058 286 I HN 0.483 nan 8.210 nan 0.000 0.410 287 G N 0.661 109.422 108.800 -0.065 0.000 3.639 287 G HA2 -0.332 3.629 3.960 0.002 0.000 0.224 287 G HA3 -0.332 3.629 3.960 0.002 0.000 0.224 287 G C 0.520 175.407 174.900 -0.022 0.000 1.339 287 G CA 0.531 45.610 45.100 -0.034 0.000 0.933 287 G HN 0.378 nan 8.290 nan 0.000 0.568 288 K N 0.233 120.625 120.400 -0.015 0.000 2.435 288 K HA 0.501 4.822 4.320 0.002 0.000 0.251 288 K C 1.006 177.608 176.600 0.003 0.000 0.954 288 K CA -0.224 56.062 56.287 -0.002 0.000 0.820 288 K CB 2.374 34.877 32.500 0.005 0.000 1.292 288 K HN 0.265 nan 8.250 nan 0.000 0.436 289 K N 2.277 122.684 120.400 0.012 0.000 2.113 289 K HA -0.246 4.075 4.320 0.002 0.000 0.208 289 K C 1.323 177.938 176.600 0.025 0.000 1.047 289 K CA 2.384 58.684 56.287 0.021 0.000 0.928 289 K CB 0.074 32.591 32.500 0.028 0.000 0.716 289 K HN 0.735 nan 8.250 nan 0.000 0.446 290 E N -0.061 120.152 120.200 0.022 0.000 2.331 290 E HA -0.188 4.163 4.350 0.002 0.000 0.199 290 E C 0.808 177.427 176.600 0.030 0.000 1.008 290 E CA 1.094 57.509 56.400 0.025 0.000 0.843 290 E CB -0.184 29.529 29.700 0.021 0.000 0.761 290 E HN 0.372 nan 8.360 nan 0.000 0.507 291 N N 0.404 119.122 118.700 0.030 0.000 2.336 291 N HA 0.142 4.883 4.740 0.002 0.000 0.189 291 N C 1.539 177.093 175.510 0.073 0.000 1.113 291 N CA 0.175 53.251 53.050 0.043 0.000 0.858 291 N CB 0.184 38.688 38.487 0.028 0.000 0.970 291 N HN 0.308 nan 8.380 nan 0.000 0.471 292 I N 1.606 122.216 120.570 0.066 0.000 2.202 292 I HA -0.138 4.033 4.170 0.002 0.000 0.242 292 I C -0.665 175.527 176.117 0.124 0.000 1.091 292 I CA 1.144 62.506 61.300 0.103 0.000 1.368 292 I CB -1.156 36.882 38.000 0.065 0.000 1.058 292 I HN -0.008 nan 8.210 nan 0.000 0.410 293 P HA -0.208 nan 4.420 nan 0.000 0.216 293 P C 1.460 178.791 177.300 0.052 0.000 1.153 293 P CA 1.922 65.055 63.100 0.055 0.000 0.858 293 P CB -0.028 31.695 31.700 0.039 0.000 0.789 294 A N -1.532 121.328 122.820 0.067 0.000 1.969 294 A HA -0.185 4.136 4.320 0.002 0.000 0.218 294 A C 2.079 179.705 177.584 0.070 0.000 1.169 294 A CA 1.228 53.297 52.037 0.054 0.000 0.635 294 A CB -1.751 17.285 19.000 0.060 0.000 0.810 294 A HN 0.163 nan 8.150 nan 0.000 0.445 295 F N 0.717 120.659 119.950 -0.013 0.000 2.146 295 F HA -0.108 4.420 4.527 0.001 0.000 0.298 295 F C 1.894 177.681 175.800 -0.023 0.000 1.096 295 F CA 1.171 59.161 58.000 -0.016 0.000 1.275 295 F CB -0.089 38.903 39.000 -0.014 0.000 1.008 295 F HN 0.120 nan 8.300 nan 0.000 0.480 296 I N 0.985 121.515 120.570 -0.066 0.000 2.264 296 I HA -0.287 3.884 4.170 0.002 0.000 0.248 296 I C 2.728 178.728 176.117 -0.196 0.000 1.111 296 I CA 1.445 62.664 61.300 -0.134 0.000 1.382 296 I CB -2.090 35.917 38.000 0.013 0.000 1.060 296 I HN 0.271 nan 8.210 nan 0.000 0.418 297 A N 0.291 123.029 122.820 -0.137 0.000 1.908 297 A HA -0.242 4.079 4.320 0.002 0.000 0.218 297 A C 2.253 179.714 177.584 -0.206 0.000 1.181 297 A CA 1.477 53.431 52.037 -0.140 0.000 0.627 297 A CB -0.609 18.346 19.000 -0.074 0.000 0.818 297 A HN 0.514 nan 8.150 nan 0.000 0.445 298 Q N -0.540 119.117 119.800 -0.238 0.000 2.084 298 Q HA -0.116 4.225 4.340 0.002 0.000 0.202 298 Q C 2.154 177.954 176.000 -0.333 0.000 0.978 298 Q CA 1.629 57.284 55.803 -0.247 0.000 0.844 298 Q CB -0.392 28.210 28.738 -0.228 0.000 0.898 298 Q HN 0.500 nan 8.270 nan 0.000 0.426 299 V N 1.287 120.903 119.914 -0.497 0.000 2.407 299 V HA -0.253 3.867 4.120 0.002 0.000 0.248 299 V C 1.870 177.623 176.094 -0.568 0.000 1.055 299 V CA 1.801 63.813 62.300 -0.480 0.000 1.049 299 V CB -0.333 31.215 31.823 -0.458 0.000 0.662 299 V HN 0.277 nan 8.190 nan 0.000 0.455 300 K N -0.264 119.775 120.400 -0.601 0.000 2.365 300 K HA -0.029 4.292 4.320 0.002 0.000 0.197 300 K C 0.629 177.019 176.600 -0.349 0.000 1.042 300 K CA 0.238 56.095 56.287 -0.717 0.000 0.987 300 K CB -0.045 32.142 32.500 -0.522 0.000 0.779 300 K HN 0.419 nan 8.250 nan 0.000 0.484 301 D N 1.447 121.700 120.400 -0.247 0.000 2.338 301 D HA -0.023 4.618 4.640 0.002 0.000 0.255 301 D C 0.805 177.041 176.300 -0.107 0.000 1.237 301 D CA 0.245 54.161 54.000 -0.140 0.000 0.883 301 D CB 0.879 41.611 40.800 -0.114 0.000 1.087 301 D HN -0.159 nan 8.370 nan 0.000 0.485 302 K N 3.220 123.582 120.400 -0.064 0.000 2.218 302 K HA -0.237 4.084 4.320 0.002 0.000 0.205 302 K C 1.009 177.592 176.600 -0.028 0.000 1.046 302 K CA 0.976 57.245 56.287 -0.031 0.000 0.933 302 K CB 0.133 32.626 32.500 -0.011 0.000 0.728 302 K HN 0.391 nan 8.250 nan 0.000 0.454 303 N N -0.156 118.524 118.700 -0.033 0.000 2.373 303 N HA -0.059 4.682 4.740 0.002 0.000 0.181 303 N C 1.468 176.962 175.510 -0.027 0.000 1.082 303 N CA 0.822 53.857 53.050 -0.025 0.000 0.885 303 N CB 0.203 38.678 38.487 -0.021 0.000 0.977 303 N HN 0.162 nan 8.380 nan 0.000 0.462 304 S N -1.106 114.568 115.700 -0.043 0.000 2.383 304 S HA 0.079 4.550 4.470 0.002 0.000 0.227 304 S C 1.769 176.353 174.600 -0.026 0.000 1.026 304 S CA 1.127 59.302 58.200 -0.042 0.000 0.981 304 S CB -0.691 62.464 63.200 -0.075 0.000 0.818 304 S HN 0.422 nan 8.310 nan 0.000 0.472 305 G N 0.151 108.936 108.800 -0.025 0.000 2.179 305 G HA2 -0.235 3.726 3.960 0.002 0.000 0.260 305 G HA3 -0.235 3.726 3.960 0.002 0.000 0.260 305 G C 0.086 174.988 174.900 0.004 0.000 0.977 305 G CA 0.193 45.291 45.100 -0.004 0.000 0.641 305 G HN 0.798 nan 8.290 nan 0.000 0.533 306 V N 1.916 121.815 119.914 -0.024 0.000 2.498 306 V HA 0.548 4.669 4.120 0.002 0.000 0.279 306 V C 0.308 176.384 176.094 -0.030 0.000 1.048 306 V CA -0.333 61.957 62.300 -0.017 0.000 0.967 306 V CB 1.589 33.364 31.823 -0.079 0.000 0.988 306 V HN 0.222 nan 8.190 nan 0.000 0.473 307 K N 3.388 123.826 120.400 0.064 0.000 2.267 307 K HA 0.524 4.845 4.320 0.002 0.000 0.246 307 K C -0.808 175.918 176.600 0.210 0.000 0.954 307 K CA -1.092 55.262 56.287 0.111 0.000 0.824 307 K CB 2.420 35.010 32.500 0.150 0.000 1.167 307 K HN 0.457 nan 8.250 nan 0.000 0.431 308 L N 3.699 125.069 121.223 0.246 0.000 2.334 308 L HA 0.192 4.533 4.340 0.002 0.000 0.286 308 L C -0.401 176.688 176.870 0.365 0.000 1.108 308 L CA -0.014 55.026 54.840 0.332 0.000 0.875 308 L CB -0.083 42.055 42.059 0.132 0.000 1.246 308 L HN 0.441 nan 8.230 nan 0.000 0.439 309 M N 4.403 124.221 119.600 0.364 0.000 2.248 309 M HA 0.212 4.693 4.480 0.002 0.000 0.345 309 M C 1.458 178.026 176.300 0.447 0.000 1.243 309 M CA 0.910 56.411 55.300 0.336 0.000 1.090 309 M CB -0.410 32.344 32.600 0.256 0.000 1.683 309 M HN 0.833 nan 8.290 nan 0.000 0.450 310 G N 2.268 111.325 108.800 0.429 0.000 2.157 310 G HA2 -0.240 3.721 3.960 0.002 0.000 0.248 310 G HA3 -0.240 3.721 3.960 0.002 0.000 0.248 310 G C -0.315 174.864 174.900 0.465 0.000 0.979 310 G CA -0.454 44.952 45.100 0.509 0.000 0.650 310 G HN 0.529 nan 8.290 nan 0.000 0.529 311 F N 0.495 120.556 119.950 0.185 0.000 2.561 311 F HA 0.691 5.219 4.527 0.001 0.000 0.321 311 F C 0.775 176.686 175.800 0.185 0.000 1.065 311 F CA 0.254 58.314 58.000 0.099 0.000 0.934 311 F CB 2.213 41.245 39.000 0.053 0.000 1.215 311 F HN 1.129 nan 8.300 nan 0.000 0.471 312 G N 2.150 111.118 108.800 0.279 0.000 2.692 312 G HA2 0.183 4.144 3.960 0.002 0.000 0.686 312 G HA3 0.183 4.144 3.960 0.002 0.000 0.686 312 G C -1.776 173.311 174.900 0.312 0.000 1.243 312 G CA -0.788 44.481 45.100 0.282 0.000 0.782 312 G HN 1.073 nan 8.290 nan 0.000 0.625 313 H N 0.461 119.633 119.070 0.171 0.000 3.094 313 H HA 0.400 4.957 4.556 0.002 0.000 0.335 313 H C 1.149 176.543 175.328 0.110 0.000 1.254 313 H CA -0.191 55.958 56.048 0.169 0.000 1.240 313 H CB 1.765 31.677 29.762 0.250 0.000 1.936 313 H HN 0.652 nan 8.280 nan 0.000 0.536 314 R N 2.174 122.621 120.500 -0.089 0.000 2.092 314 R HA -0.011 4.330 4.340 0.002 0.000 0.231 314 R C 0.816 177.182 176.300 0.110 0.000 1.119 314 R CA 2.272 58.374 56.100 0.003 0.000 0.970 314 R CB -0.473 29.779 30.300 -0.080 0.000 0.864 314 R HN 0.337 nan 8.270 nan 0.000 0.440 315 V N -0.935 119.151 119.914 0.286 0.000 2.521 315 V HA 0.109 4.230 4.120 0.002 0.000 0.239 315 V C 0.492 176.588 176.094 0.003 0.000 1.053 315 V CA 0.294 62.638 62.300 0.073 0.000 1.073 315 V CB -0.407 31.342 31.823 -0.125 0.000 0.746 315 V HN 0.112 nan 8.190 nan 0.000 0.476 316 Y N 1.121 121.477 120.300 0.092 0.000 2.544 316 Y HA 0.165 4.716 4.550 0.001 0.000 0.330 316 Y C 0.808 176.712 175.900 0.007 0.000 1.136 316 Y CA 0.150 58.198 58.100 -0.087 0.000 1.417 316 Y CB 0.455 38.747 38.460 -0.280 0.000 1.229 316 Y HN -0.002 nan 8.280 nan 0.000 0.532 317 K N 2.841 123.320 120.400 0.133 0.000 2.934 317 K HA 0.259 4.580 4.320 0.002 0.000 0.210 317 K C -0.972 175.600 176.600 -0.047 0.000 1.122 317 K CA -0.310 56.043 56.287 0.109 0.000 1.033 317 K CB -0.014 32.537 32.500 0.085 0.000 0.779 317 K HN 0.573 nan 8.250 nan 0.000 0.459 318 N N -0.875 117.610 118.700 -0.358 0.000 3.339 318 N HA 0.266 5.007 4.740 0.002 0.000 0.275 318 N C -1.249 173.548 175.510 -1.188 0.000 1.514 318 N CA -0.661 51.770 53.050 -1.032 0.000 0.879 318 N CB 0.395 38.642 38.487 -0.399 0.000 1.557 318 N HN -0.113 nan 8.380 nan 0.000 0.524 319 F N 1.211 120.559 119.950 -1.004 0.000 2.563 319 F HA 0.072 4.600 4.527 0.002 0.000 0.363 319 F C 1.372 176.786 175.800 -0.644 0.000 1.123 319 F CA 0.267 57.910 58.000 -0.596 0.000 1.307 319 F CB 0.307 39.093 39.000 -0.356 0.000 1.115 319 F HN 0.218 nan 8.300 nan 0.000 0.592 320 D N 5.809 125.924 120.400 -0.475 0.000 2.325 320 D HA 0.093 4.734 4.640 0.002 0.000 0.251 320 D C -1.467 174.546 176.300 -0.479 0.000 1.196 320 D CA -2.377 51.087 54.000 -0.893 0.000 0.866 320 D CB 1.281 41.749 40.800 -0.555 0.000 1.101 320 D HN 0.151 nan 8.370 nan 0.000 0.476 321 P HA -0.165 nan 4.420 nan 0.000 0.218 321 P C 1.019 178.222 177.300 -0.162 0.000 1.146 321 P CA 0.930 63.896 63.100 -0.224 0.000 0.813 321 P CB 0.418 32.026 31.700 -0.154 0.000 0.778 322 R N -0.125 120.265 120.500 -0.184 0.000 2.115 322 R HA 0.059 4.400 4.340 0.002 0.000 0.226 322 R C 2.554 178.788 176.300 -0.111 0.000 1.100 322 R CA 1.221 57.230 56.100 -0.152 0.000 0.980 322 R CB -0.817 29.360 30.300 -0.205 0.000 0.875 322 R HN 0.152 nan 8.270 nan 0.000 0.445 323 A N 1.599 124.370 122.820 -0.082 0.000 1.930 323 A HA -0.150 4.171 4.320 0.002 0.000 0.217 323 A C 1.807 179.431 177.584 0.067 0.000 1.175 323 A CA 1.198 53.270 52.037 0.059 0.000 0.627 323 A CB -0.159 18.896 19.000 0.092 0.000 0.815 323 A HN 0.174 nan 8.150 nan 0.000 0.443 324 K N -0.419 119.968 120.400 -0.022 0.000 2.057 324 K HA -0.038 4.283 4.320 0.002 0.000 0.206 324 K C 1.738 178.292 176.600 -0.078 0.000 1.050 324 K CA 1.530 57.776 56.287 -0.068 0.000 0.935 324 K CB -0.348 32.076 32.500 -0.127 0.000 0.715 324 K HN 0.525 nan 8.250 nan 0.000 0.439 325 I N 0.494 121.020 120.570 -0.073 0.000 2.353 325 I HA -0.234 3.936 4.170 0.002 0.000 0.248 325 I C 2.492 178.568 176.117 -0.067 0.000 1.119 325 I CA 0.724 61.983 61.300 -0.069 0.000 1.417 325 I CB -0.088 37.873 38.000 -0.065 0.000 1.078 325 I HN 0.120 nan 8.210 nan 0.000 0.421 326 M N 0.493 120.061 119.600 -0.054 0.000 2.086 326 M HA -0.262 4.218 4.480 0.002 0.000 0.261 326 M C 2.310 178.552 176.300 -0.097 0.000 1.067 326 M CA 1.888 57.167 55.300 -0.035 0.000 1.116 326 M CB -0.467 32.158 32.600 0.042 0.000 1.348 326 M HN 0.160 nan 8.290 nan 0.000 0.407 327 Q N -0.643 119.036 119.800 -0.201 0.000 2.046 327 Q HA -0.263 4.078 4.340 0.002 0.000 0.200 327 Q C 2.151 178.022 176.000 -0.215 0.000 0.975 327 Q CA 1.941 57.446 55.803 -0.496 0.000 0.836 327 Q CB -0.351 27.948 28.738 -0.731 0.000 0.896 327 Q HN 0.732 nan 8.270 nan 0.000 0.428 328 Q N -0.474 119.268 119.800 -0.097 0.000 2.135 328 Q HA -0.166 4.175 4.340 0.002 0.000 0.204 328 Q C 1.549 177.537 176.000 -0.020 0.000 0.981 328 Q CA 1.938 57.731 55.803 -0.017 0.000 0.856 328 Q CB -0.057 28.654 28.738 -0.044 0.000 0.902 328 Q HN 0.355 nan 8.270 nan 0.000 0.425 329 T N 0.279 114.797 114.554 -0.060 0.000 2.821 329 T HA -0.115 4.236 4.350 0.002 0.000 0.267 329 T C 1.977 176.633 174.700 -0.073 0.000 1.046 329 T CA 1.089 63.157 62.100 -0.052 0.000 1.139 329 T CB -0.408 68.429 68.868 -0.052 0.000 0.871 329 T HN 0.394 nan 8.240 nan 0.000 0.454 330 C N 1.034 120.249 119.300 -0.141 0.000 2.413 330 C HA -0.112 4.349 4.460 0.002 0.000 0.277 330 C C 2.682 177.555 174.990 -0.195 0.000 1.228 330 C CA 0.420 59.317 59.018 -0.203 0.000 1.731 330 C CB -1.208 26.323 27.740 -0.349 0.000 2.042 330 C HN 0.604 nan 8.230 nan 0.000 0.468 331 H N 0.611 119.627 119.070 -0.089 0.000 2.321 331 H HA -0.107 4.450 4.556 0.002 0.000 0.300 331 H C 2.181 177.478 175.328 -0.052 0.000 1.087 331 H CA 1.760 57.767 56.048 -0.069 0.000 1.319 331 H CB -0.612 29.102 29.762 -0.081 0.000 1.379 331 H HN 0.653 nan 8.280 nan 0.000 0.501 332 E N 0.148 120.388 120.200 0.068 0.000 2.077 332 E HA -0.108 4.243 4.350 0.002 0.000 0.193 332 E C 2.464 179.067 176.600 0.006 0.000 0.989 332 E CA 1.110 57.524 56.400 0.024 0.000 0.800 332 E CB 0.069 29.772 29.700 0.005 0.000 0.746 332 E HN 0.117 nan 8.360 nan 0.000 0.452 333 V N 1.316 121.225 119.914 -0.010 0.000 2.307 333 V HA -0.233 3.888 4.120 0.002 0.000 0.245 333 V C 2.291 178.375 176.094 -0.016 0.000 1.045 333 V CA 1.401 63.691 62.300 -0.017 0.000 1.024 333 V CB -0.404 31.403 31.823 -0.027 0.000 0.651 333 V HN 0.249 nan 8.190 nan 0.000 0.449 334 L N -0.351 120.860 121.223 -0.020 0.000 2.046 334 L HA -0.182 4.159 4.340 0.002 0.000 0.208 334 L C 2.642 179.512 176.870 0.000 0.000 1.077 334 L CA 1.919 56.751 54.840 -0.014 0.000 0.747 334 L CB -1.007 41.040 42.059 -0.019 0.000 0.896 334 L HN 0.361 nan 8.230 nan 0.000 0.432 335 T N -0.684 113.878 114.554 0.013 0.000 2.622 335 T HA -0.221 4.130 4.350 0.002 0.000 0.266 335 T C 1.712 176.412 174.700 0.000 0.000 1.047 335 T CA 1.466 63.573 62.100 0.012 0.000 1.159 335 T CB -0.224 68.653 68.868 0.015 0.000 0.863 335 T HN 0.379 nan 8.240 nan 0.000 0.422 336 E N 0.531 120.729 120.200 -0.002 0.000 2.267 336 E HA -0.040 4.311 4.350 0.002 0.000 0.197 336 E C 1.800 178.394 176.600 -0.011 0.000 0.998 336 E CA 0.665 57.060 56.400 -0.007 0.000 0.830 336 E CB -0.182 29.514 29.700 -0.007 0.000 0.751 336 E HN 0.445 nan 8.360 nan 0.000 0.491 337 L N -0.555 120.661 121.223 -0.013 0.000 2.592 337 L HA 0.143 4.484 4.340 0.002 0.000 0.227 337 L C 1.089 177.949 176.870 -0.016 0.000 1.127 337 L CA 0.176 55.005 54.840 -0.018 0.000 0.884 337 L CB 0.285 42.330 42.059 -0.023 0.000 1.065 337 L HN 0.175 nan 8.230 nan 0.000 0.457 338 G N 1.237 110.030 108.800 -0.011 0.000 2.225 338 G HA2 -0.237 3.724 3.960 0.002 0.000 0.264 338 G HA3 -0.237 3.724 3.960 0.002 0.000 0.264 338 G C 0.011 174.907 174.900 -0.007 0.000 1.060 338 G CA -0.305 44.790 45.100 -0.009 0.000 0.833 338 G HN 0.164 nan 8.290 nan 0.000 0.498 339 I N 0.013 120.580 120.570 -0.005 0.000 2.330 339 I HA 0.268 4.439 4.170 0.002 0.000 0.289 339 I C 1.213 177.333 176.117 0.005 0.000 1.001 339 I CA -0.372 60.926 61.300 -0.003 0.000 1.193 339 I CB 1.402 39.397 38.000 -0.008 0.000 1.345 339 I HN 0.117 nan 8.210 nan 0.000 0.461 340 K N 2.592 122.995 120.400 0.006 0.000 2.314 340 K HA -0.008 4.313 4.320 0.002 0.000 0.198 340 K C -0.148 176.463 176.600 0.018 0.000 1.045 340 K CA 0.663 56.957 56.287 0.012 0.000 0.988 340 K CB 0.302 32.806 32.500 0.007 0.000 0.783 340 K HN 0.520 nan 8.250 nan 0.000 0.484 341 D N 0.063 120.471 120.400 0.014 0.000 2.936 341 D HA 0.079 4.720 4.640 0.002 0.000 0.238 341 D C -1.968 174.338 176.300 0.011 0.000 1.248 341 D CA -0.590 53.421 54.000 0.018 0.000 0.903 341 D CB 1.428 42.238 40.800 0.016 0.000 1.544 341 D HN -0.182 nan 8.370 nan 0.000 0.543 342 D N 4.394 124.802 120.400 0.012 0.000 2.438 342 D HA 0.288 4.929 4.640 0.002 0.000 0.257 342 D C -1.908 174.398 176.300 0.010 0.000 1.148 342 D CA -2.217 51.784 54.000 0.002 0.000 0.902 342 D CB 2.022 42.812 40.800 -0.016 0.000 1.062 342 D HN 0.108 nan 8.370 nan 0.000 0.518 343 P HA -0.171 nan 4.420 nan 0.000 0.216 343 P C 1.623 178.930 177.300 0.011 0.000 1.154 343 P CA 0.533 63.641 63.100 0.013 0.000 0.865 343 P CB 0.438 32.142 31.700 0.008 0.000 0.789 344 L N -1.104 120.121 121.223 0.002 0.000 2.017 344 L HA -0.137 4.204 4.340 0.002 0.000 0.208 344 L C 2.207 179.076 176.870 -0.001 0.000 1.073 344 L CA 1.655 56.490 54.840 -0.008 0.000 0.745 344 L CB -1.474 40.578 42.059 -0.011 0.000 0.894 344 L HN -0.116 nan 8.230 nan 0.000 0.432 345 L N -0.526 120.701 121.223 0.005 0.000 2.046 345 L HA -0.220 4.121 4.340 0.002 0.000 0.208 345 L C 2.060 178.976 176.870 0.078 0.000 1.077 345 L CA 1.912 56.767 54.840 0.026 0.000 0.747 345 L CB -1.047 40.980 42.059 -0.054 0.000 0.896 345 L HN 0.325 nan 8.230 nan 0.000 0.432 346 D N -0.391 120.047 120.400 0.063 0.000 2.116 346 D HA -0.236 4.405 4.640 0.002 0.000 0.193 346 D C 2.213 178.567 176.300 0.089 0.000 0.998 346 D CA 1.695 55.745 54.000 0.084 0.000 0.836 346 D CB -0.358 40.478 40.800 0.059 0.000 0.951 346 D HN 0.346 nan 8.370 nan 0.000 0.449 347 L N 0.864 122.120 121.223 0.055 0.000 2.046 347 L HA -0.100 4.241 4.340 0.002 0.000 0.208 347 L C 2.184 179.098 176.870 0.073 0.000 1.077 347 L CA 1.799 56.663 54.840 0.041 0.000 0.747 347 L CB -0.696 41.360 42.059 -0.004 0.000 0.896 347 L HN -0.012 nan 8.230 nan 0.000 0.432 348 A N -1.425 121.438 122.820 0.072 0.000 1.898 348 A HA -0.126 4.195 4.320 0.002 0.000 0.216 348 A C 2.255 180.088 177.584 0.416 0.000 1.181 348 A CA 1.783 53.891 52.037 0.117 0.000 0.620 348 A CB -1.029 17.878 19.000 -0.155 0.000 0.819 348 A HN 0.284 nan 8.150 nan 0.000 0.442 349 V N 0.071 120.218 119.914 0.389 0.000 2.407 349 V HA -0.238 3.883 4.120 0.002 0.000 0.248 349 V C 2.586 178.843 176.094 0.271 0.000 1.055 349 V CA 2.438 64.976 62.300 0.397 0.000 1.049 349 V CB -0.616 31.378 31.823 0.286 0.000 0.662 349 V HN 0.737 nan 8.190 nan 0.000 0.455 350 E N 0.165 120.480 120.200 0.192 0.000 2.107 350 E HA -0.179 4.172 4.350 0.002 0.000 0.191 350 E C 1.902 178.573 176.600 0.117 0.000 0.982 350 E CA 0.966 57.444 56.400 0.130 0.000 0.809 350 E CB -0.327 29.427 29.700 0.090 0.000 0.756 350 E HN 0.420 nan 8.360 nan 0.000 0.459 351 L N 1.131 122.442 121.223 0.147 0.000 2.093 351 L HA -0.081 4.260 4.340 0.002 0.000 0.208 351 L C 2.180 179.068 176.870 0.031 0.000 1.085 351 L CA 2.156 57.055 54.840 0.098 0.000 0.755 351 L CB -0.588 41.575 42.059 0.173 0.000 0.904 351 L HN 0.286 nan 8.230 nan 0.000 0.435 352 E N -0.441 119.864 120.200 0.175 0.000 2.072 352 E HA -0.293 4.058 4.350 0.002 0.000 0.191 352 E C 2.244 178.920 176.600 0.127 0.000 0.985 352 E CA 1.210 57.703 56.400 0.155 0.000 0.801 352 E CB -0.107 29.757 29.700 0.273 0.000 0.750 352 E HN 0.545 nan 8.360 nan 0.000 0.452 353 K N 0.536 121.018 120.400 0.136 0.000 2.032 353 K HA -0.168 4.153 4.320 0.002 0.000 0.209 353 K C 2.180 178.809 176.600 0.049 0.000 1.048 353 K CA 1.729 58.080 56.287 0.105 0.000 0.927 353 K CB -0.146 32.416 32.500 0.103 0.000 0.712 353 K HN 0.175 nan 8.250 nan 0.000 0.441 354 I N 0.739 121.317 120.570 0.012 0.000 2.202 354 I HA -0.223 3.948 4.170 0.002 0.000 0.242 354 I C 2.550 178.607 176.117 -0.100 0.000 1.091 354 I CA 1.096 62.383 61.300 -0.020 0.000 1.368 354 I CB -0.430 37.563 38.000 -0.012 0.000 1.058 354 I HN 0.276 nan 8.210 nan 0.000 0.410 355 A N 1.117 123.770 122.820 -0.280 0.000 1.883 355 A HA -0.178 4.143 4.320 0.002 0.000 0.217 355 A C 2.271 179.662 177.584 -0.323 0.000 1.186 355 A CA 1.498 53.142 52.037 -0.655 0.000 0.624 355 A CB -0.985 17.192 19.000 -1.370 0.000 0.822 355 A HN 0.410 nan 8.150 nan 0.000 0.444 356 L N 0.531 121.689 121.223 -0.108 0.000 2.353 356 L HA -0.134 4.207 4.340 0.002 0.000 0.220 356 L C 2.608 179.496 176.870 0.030 0.000 1.133 356 L CA 1.347 56.181 54.840 -0.009 0.000 0.798 356 L CB -0.308 41.794 42.059 0.072 0.000 0.922 356 L HN 0.630 nan 8.230 nan 0.000 0.445 357 S N -2.884 112.839 115.700 0.039 0.000 2.524 357 S HA -0.017 4.454 4.470 0.002 0.000 0.216 357 S C 0.714 175.364 174.600 0.083 0.000 0.987 357 S CA -0.409 57.827 58.200 0.061 0.000 0.909 357 S CB -0.076 63.156 63.200 0.053 0.000 0.781 357 S HN 0.287 nan 8.310 nan 0.000 0.521 358 D N 1.665 122.141 120.400 0.127 0.000 2.277 358 D HA 0.166 4.806 4.640 0.002 0.000 0.249 358 D C 0.253 176.689 176.300 0.228 0.000 1.134 358 D CA -0.057 54.064 54.000 0.202 0.000 0.863 358 D CB 1.575 42.564 40.800 0.315 0.000 1.143 358 D HN 0.052 nan 8.370 nan 0.000 0.458 359 D N 2.517 123.000 120.400 0.138 0.000 2.190 359 D HA -0.273 4.368 4.640 0.002 0.000 0.200 359 D C 1.568 177.898 176.300 0.049 0.000 0.992 359 D CA 1.182 55.231 54.000 0.081 0.000 0.854 359 D CB -0.110 40.720 40.800 0.051 0.000 0.936 359 D HN 0.568 nan 8.370 nan 0.000 0.462 360 Y N -0.292 119.955 120.300 -0.089 0.000 2.128 360 Y HA -0.223 4.328 4.550 0.001 0.000 0.284 360 Y C 1.547 177.220 175.900 -0.379 0.000 1.154 360 Y CA 1.712 59.634 58.100 -0.296 0.000 1.149 360 Y CB -0.468 37.686 38.460 -0.510 0.000 0.976 360 Y HN -0.007 nan 8.280 nan 0.000 0.505 361 F N -1.413 118.599 119.950 0.102 0.000 2.293 361 F HA -0.077 4.451 4.527 0.001 0.000 0.297 361 F C 2.308 178.024 175.800 -0.141 0.000 1.089 361 F CA 0.960 58.952 58.000 -0.014 0.000 1.377 361 F CB -0.964 38.063 39.000 0.046 0.000 1.051 361 F HN -0.138 nan 8.300 nan 0.000 0.511 362 V N 0.160 120.105 119.914 0.052 0.000 2.295 362 V HA -0.334 3.787 4.120 0.002 0.000 0.246 362 V C 2.480 178.545 176.094 -0.049 0.000 1.049 362 V CA 2.251 64.536 62.300 -0.025 0.000 1.024 362 V CB -0.765 31.068 31.823 0.016 0.000 0.648 362 V HN 0.382 nan 8.190 nan 0.000 0.447 363 Q N 0.020 119.772 119.800 -0.080 0.000 2.124 363 Q HA -0.204 4.137 4.340 0.002 0.000 0.202 363 Q C 2.201 178.125 176.000 -0.127 0.000 0.977 363 Q CA 1.662 57.404 55.803 -0.102 0.000 0.850 363 Q CB -0.001 28.654 28.738 -0.138 0.000 0.901 363 Q HN 0.552 nan 8.270 nan 0.000 0.429 364 R N 0.000 120.378 120.500 -0.204 0.000 2.317 364 R HA 0.096 4.437 4.340 0.002 0.000 0.208 364 R C -0.179 176.092 176.300 -0.048 0.000 0.914 364 R CA 0.119 56.111 56.100 -0.179 0.000 1.060 364 R CB 0.286 30.374 30.300 -0.353 0.000 1.015 364 R HN 0.120 nan 8.270 nan 0.000 0.498 365 K N 1.070 121.460 120.400 -0.017 0.000 3.148 365 K HA -0.174 4.147 4.320 0.002 0.000 0.267 365 K C -0.965 175.718 176.600 0.140 0.000 0.996 365 K CA 0.423 56.770 56.287 0.101 0.000 0.737 365 K CB -1.379 31.235 32.500 0.190 0.000 1.308 365 K HN 0.243 nan 8.250 nan 0.000 0.470 366 L N 1.531 122.752 121.223 -0.003 0.000 2.264 366 L HA 0.459 4.800 4.340 0.002 0.000 0.289 366 L C 0.039 176.821 176.870 -0.146 0.000 1.044 366 L CA -0.729 54.202 54.840 0.151 0.000 0.807 366 L CB 0.377 42.688 42.059 0.420 0.000 1.192 366 L HN 0.016 nan 8.230 nan 0.000 0.425 367 Y N 2.620 122.767 120.300 -0.255 0.000 2.634 367 Y HA 0.512 5.063 4.550 0.001 0.000 0.340 367 Y C -2.300 172.837 175.900 -1.272 0.000 1.058 367 Y CA -2.781 54.841 58.100 -0.795 0.000 1.081 367 Y CB 1.189 39.199 38.460 -0.750 0.000 1.295 367 Y HN 0.393 nan 8.280 nan 0.000 0.487 368 P HA 0.095 nan 4.420 nan 0.000 0.269 368 P C -1.156 175.938 177.300 -0.343 0.000 1.209 368 P CA -0.023 62.460 63.100 -1.028 0.000 0.776 368 P CB 0.478 31.789 31.700 -0.648 0.000 0.876 369 N N 0.218 118.853 118.700 -0.108 0.000 2.619 369 N HA 0.189 4.930 4.740 0.002 0.000 0.294 369 N C 0.734 176.291 175.510 0.078 0.000 1.279 369 N CA -0.931 52.147 53.050 0.045 0.000 0.867 369 N CB -0.318 38.313 38.487 0.240 0.000 1.329 369 N HN 0.036 nan 8.380 nan 0.000 0.557 370 V N -0.230 119.714 119.914 0.049 0.000 2.439 370 V HA -0.247 3.874 4.120 0.002 0.000 0.253 370 V C 0.562 176.689 176.094 0.055 0.000 1.074 370 V CA 2.229 64.509 62.300 -0.035 0.000 1.076 370 V CB -0.737 30.969 31.823 -0.194 0.000 0.664 370 V HN 0.636 nan 8.190 nan 0.000 0.461 371 D N -1.355 119.147 120.400 0.169 0.000 2.355 371 D HA -0.067 4.574 4.640 0.002 0.000 0.218 371 D C 1.691 178.084 176.300 0.154 0.000 1.004 371 D CA 0.564 54.683 54.000 0.198 0.000 0.880 371 D CB 0.013 40.985 40.800 0.285 0.000 0.911 371 D HN 0.563 nan 8.370 nan 0.000 0.528 372 F N 0.239 120.175 119.950 -0.024 0.000 2.146 372 F HA -0.160 4.368 4.527 0.001 0.000 0.298 372 F C 1.430 177.035 175.800 -0.324 0.000 1.096 372 F CA 1.328 59.219 58.000 -0.181 0.000 1.275 372 F CB -0.040 38.771 39.000 -0.316 0.000 1.008 372 F HN -0.074 nan 8.300 nan 0.000 0.480 373 Y N -1.177 119.161 120.300 0.063 0.000 2.467 373 Y HA 0.064 4.615 4.550 0.002 0.000 0.250 373 Y C 2.443 178.275 175.900 -0.113 0.000 1.155 373 Y CA 0.261 58.327 58.100 -0.058 0.000 1.249 373 Y CB -0.183 38.288 38.460 0.019 0.000 1.146 373 Y HN 0.037 nan 8.280 nan 0.000 0.524 374 S N -0.441 115.269 115.700 0.017 0.000 2.356 374 S HA -0.155 4.316 4.470 0.002 0.000 0.223 374 S C 2.324 176.737 174.600 -0.311 0.000 1.032 374 S CA 1.269 59.422 58.200 -0.077 0.000 1.005 374 S CB -1.152 62.047 63.200 -0.001 0.000 0.867 374 S HN 0.435 nan 8.310 nan 0.000 0.449 375 G N 1.798 110.320 108.800 -0.463 0.000 2.442 375 G HA2 -0.104 3.857 3.960 0.002 0.000 0.219 375 G HA3 -0.104 3.857 3.960 0.002 0.000 0.219 375 G C 1.410 176.001 174.900 -0.515 0.000 1.141 375 G CA 1.003 45.499 45.100 -1.007 0.000 0.763 375 G HN 0.565 nan 8.290 nan 0.000 0.554 376 I N 0.481 120.919 120.570 -0.221 0.000 2.226 376 I HA -0.148 4.023 4.170 0.002 0.000 0.245 376 I C 2.643 178.700 176.117 -0.100 0.000 1.100 376 I CA 0.847 62.087 61.300 -0.099 0.000 1.374 376 I CB -0.152 37.825 38.000 -0.039 0.000 1.057 376 I HN 0.166 nan 8.210 nan 0.000 0.413 377 I N 0.251 120.750 120.570 -0.118 0.000 2.202 377 I HA -0.293 3.878 4.170 0.002 0.000 0.242 377 I C 2.419 178.483 176.117 -0.089 0.000 1.091 377 I CA 1.407 62.651 61.300 -0.092 0.000 1.368 377 I CB -0.396 37.556 38.000 -0.079 0.000 1.058 377 I HN 0.171 nan 8.210 nan 0.000 0.410 378 L N 0.687 121.808 121.223 -0.169 0.000 2.042 378 L HA -0.266 4.075 4.340 0.002 0.000 0.210 378 L C 2.659 179.560 176.870 0.051 0.000 1.076 378 L CA 1.581 56.359 54.840 -0.103 0.000 0.749 378 L CB -0.705 41.173 42.059 -0.301 0.000 0.893 378 L HN 0.274 nan 8.230 nan 0.000 0.432 379 K N 0.453 120.890 120.400 0.063 0.000 2.057 379 K HA -0.177 4.144 4.320 0.002 0.000 0.207 379 K C 2.121 178.757 176.600 0.060 0.000 1.049 379 K CA 1.306 57.695 56.287 0.169 0.000 0.931 379 K CB -0.074 32.541 32.500 0.192 0.000 0.714 379 K HN 0.277 nan 8.250 nan 0.000 0.440 380 A N 0.698 123.524 122.820 0.011 0.000 2.019 380 A HA -0.108 4.213 4.320 0.002 0.000 0.219 380 A C 1.824 179.392 177.584 -0.027 0.000 1.164 380 A CA 1.306 53.334 52.037 -0.014 0.000 0.644 380 A CB -0.339 18.643 19.000 -0.029 0.000 0.805 380 A HN 0.357 nan 8.150 nan 0.000 0.449 381 M N -1.349 118.245 119.600 -0.010 0.000 2.561 381 M HA 0.198 4.679 4.480 0.002 0.000 0.238 381 M C 1.332 177.572 176.300 -0.101 0.000 1.131 381 M CA 0.776 56.063 55.300 -0.021 0.000 1.046 381 M CB 0.340 32.968 32.600 0.047 0.000 1.532 381 M HN 0.585 nan 8.290 nan 0.000 0.497 382 G N 1.306 110.058 108.800 -0.080 0.000 2.176 382 G HA2 -0.247 3.714 3.960 0.002 0.000 0.253 382 G HA3 -0.247 3.714 3.960 0.002 0.000 0.253 382 G C 0.099 175.042 174.900 0.072 0.000 0.979 382 G CA -0.385 44.618 45.100 -0.161 0.000 0.641 382 G HN 0.431 nan 8.290 nan 0.000 0.530 383 I N 3.758 124.461 120.570 0.221 0.000 2.471 383 I HA 0.300 4.471 4.170 0.002 0.000 0.286 383 I C -1.044 175.191 176.117 0.198 0.000 1.079 383 I CA -1.919 59.523 61.300 0.237 0.000 1.398 383 I CB 0.987 39.132 38.000 0.241 0.000 1.403 383 I HN -0.015 nan 8.210 nan 0.000 0.530 384 P HA 0.069 nan 4.420 nan 0.000 0.276 384 P C 0.680 177.722 177.300 -0.430 0.000 1.244 384 P CA -0.359 62.700 63.100 -0.068 0.000 0.801 384 P CB 0.832 32.540 31.700 0.014 0.000 1.006 385 T N -2.149 111.981 114.554 -0.707 0.000 2.849 385 T HA -0.166 4.185 4.350 0.002 0.000 0.270 385 T C 1.695 175.924 174.700 -0.784 0.000 1.066 385 T CA 1.813 63.069 62.100 -1.406 0.000 1.130 385 T CB -1.335 67.100 68.868 -0.722 0.000 0.864 385 T HN 0.491 nan 8.240 nan 0.000 0.481 386 S N 0.476 115.934 115.700 -0.403 0.000 2.507 386 S HA 0.107 4.578 4.470 0.002 0.000 0.235 386 S C 1.759 176.206 174.600 -0.256 0.000 0.988 386 S CA 0.370 58.377 58.200 -0.323 0.000 0.944 386 S CB -0.431 62.614 63.200 -0.259 0.000 0.762 386 S HN 0.375 nan 8.310 nan 0.000 0.526 387 M N -0.129 119.363 119.600 -0.180 0.000 2.333 387 M HA 0.363 4.844 4.480 0.002 0.000 0.257 387 M C 0.510 176.914 176.300 0.173 0.000 1.078 387 M CA -0.089 55.199 55.300 -0.020 0.000 1.005 387 M CB -0.705 31.852 32.600 -0.072 0.000 1.444 387 M HN 0.217 nan 8.290 nan 0.000 0.496 388 F N 1.402 121.381 119.950 0.048 0.000 2.095 388 F HA -0.147 4.381 4.527 0.002 0.000 0.298 388 F C 2.477 178.339 175.800 0.103 0.000 1.104 388 F CA 1.470 59.510 58.000 0.066 0.000 1.232 388 F CB -1.892 37.163 39.000 0.091 0.000 0.987 388 F HN 0.158 nan 8.300 nan 0.000 0.475 389 T N -0.370 114.392 114.554 0.347 0.000 2.951 389 T HA -0.055 4.296 4.350 0.002 0.000 0.268 389 T C 2.342 177.141 174.700 0.165 0.000 1.073 389 T CA 0.835 63.096 62.100 0.268 0.000 1.134 389 T CB -0.519 68.495 68.868 0.244 0.000 0.884 389 T HN 0.039 nan 8.240 nan 0.000 0.479 390 V N 1.512 121.503 119.914 0.127 0.000 2.358 390 V HA -0.080 4.040 4.120 0.002 0.000 0.246 390 V C 2.337 178.473 176.094 0.070 0.000 1.047 390 V CA 1.245 63.588 62.300 0.071 0.000 1.035 390 V CB -0.548 31.311 31.823 0.061 0.000 0.658 390 V HN 0.400 nan 8.190 nan 0.000 0.452 391 L N -1.186 120.097 121.223 0.101 0.000 2.083 391 L HA -0.183 4.158 4.340 0.002 0.000 0.209 391 L C 2.293 179.128 176.870 -0.057 0.000 1.083 391 L CA 1.776 56.630 54.840 0.023 0.000 0.752 391 L CB -0.408 41.689 42.059 0.063 0.000 0.899 391 L HN 0.318 nan 8.230 nan 0.000 0.433 392 F N 0.739 120.560 119.950 -0.215 0.000 2.095 392 F HA -0.232 4.296 4.527 0.002 0.000 0.298 392 F C 2.416 178.082 175.800 -0.222 0.000 1.104 392 F CA 1.248 59.078 58.000 -0.283 0.000 1.232 392 F CB -0.957 37.957 39.000 -0.144 0.000 0.987 392 F HN 0.162 nan 8.300 nan 0.000 0.475 393 A N -0.399 122.472 122.820 0.085 0.000 1.940 393 A HA -0.134 4.187 4.320 0.002 0.000 0.219 393 A C 2.421 179.940 177.584 -0.110 0.000 1.176 393 A CA 1.912 53.915 52.037 -0.057 0.000 0.631 393 A CB -1.351 17.716 19.000 0.112 0.000 0.814 393 A HN 0.255 nan 8.150 nan 0.000 0.446 394 V N -0.260 119.601 119.914 -0.087 0.000 2.295 394 V HA -0.264 3.857 4.120 0.002 0.000 0.246 394 V C 3.061 179.130 176.094 -0.043 0.000 1.049 394 V CA 2.056 64.276 62.300 -0.135 0.000 1.024 394 V CB -1.195 30.397 31.823 -0.384 0.000 0.648 394 V HN 0.632 nan 8.190 nan 0.000 0.447 395 A N 0.166 122.969 122.820 -0.028 0.000 1.873 395 A HA -0.231 4.090 4.320 0.002 0.000 0.215 395 A C 2.282 179.877 177.584 0.019 0.000 1.186 395 A CA 1.996 54.094 52.037 0.101 0.000 0.616 395 A CB -0.549 18.443 19.000 -0.012 0.000 0.823 395 A HN 0.424 nan 8.150 nan 0.000 0.442 396 R N 0.027 120.429 120.500 -0.162 0.000 2.237 396 R HA -0.036 4.305 4.340 0.002 0.000 0.219 396 R C 1.799 177.617 176.300 -0.804 0.000 1.080 396 R CA 1.815 57.608 56.100 -0.512 0.000 0.995 396 R CB -1.443 28.404 30.300 -0.754 0.000 0.875 396 R HN 0.478 nan 8.270 nan 0.000 0.462 397 T N -0.484 113.786 114.554 -0.473 0.000 2.803 397 T HA -0.131 4.220 4.350 0.002 0.000 0.269 397 T C 1.475 176.165 174.700 -0.018 0.000 1.052 397 T CA 1.932 63.990 62.100 -0.070 0.000 1.136 397 T CB -0.271 68.630 68.868 0.055 0.000 0.864 397 T HN 0.347 nan 8.240 nan 0.000 0.467 398 T N 0.976 115.486 114.554 -0.073 0.000 2.674 398 T HA -0.057 4.293 4.350 0.002 0.000 0.265 398 T C 2.239 176.929 174.700 -0.015 0.000 1.039 398 T CA 1.439 63.506 62.100 -0.056 0.000 1.150 398 T CB -0.815 67.993 68.868 -0.100 0.000 0.864 398 T HN 0.522 nan 8.240 nan 0.000 0.427 399 G N 0.245 109.013 108.800 -0.053 0.000 2.418 399 G HA2 -0.172 3.789 3.960 0.002 0.000 0.217 399 G HA3 -0.172 3.789 3.960 0.002 0.000 0.217 399 G C 1.363 176.353 174.900 0.150 0.000 1.158 399 G CA 0.462 45.567 45.100 0.009 0.000 0.771 399 G HN 0.415 nan 8.290 nan 0.000 0.545 400 W N 1.023 122.369 121.300 0.077 0.000 2.335 400 W HA -0.132 4.530 4.660 0.002 0.000 0.311 400 W C 2.848 179.420 176.519 0.088 0.000 1.213 400 W CA 1.806 59.194 57.345 0.070 0.000 1.274 400 W CB -1.357 28.119 29.460 0.028 0.000 1.148 400 W HN 0.214 nan 8.180 nan 0.000 0.498 401 V N -1.961 118.126 119.914 0.289 0.000 2.667 401 V HA -0.152 3.969 4.120 0.002 0.000 0.252 401 V C 2.012 178.267 176.094 0.268 0.000 1.065 401 V CA 2.161 64.606 62.300 0.241 0.000 1.083 401 V CB -1.048 30.822 31.823 0.080 0.000 0.692 401 V HN -0.031 nan 8.190 nan 0.000 0.468 402 S N 0.038 115.838 115.700 0.167 0.000 2.368 402 S HA -0.150 4.321 4.470 0.002 0.000 0.224 402 S C 2.066 176.730 174.600 0.108 0.000 1.029 402 S CA 1.660 59.922 58.200 0.103 0.000 0.988 402 S CB -0.359 62.873 63.200 0.054 0.000 0.838 402 S HN 0.681 nan 8.310 nan 0.000 0.462 403 Q N -0.402 119.494 119.800 0.160 0.000 2.079 403 Q HA -0.107 4.234 4.340 0.002 0.000 0.200 403 Q C 1.910 177.992 176.000 0.136 0.000 0.974 403 Q CA 1.073 56.960 55.803 0.140 0.000 0.840 403 Q CB -0.396 28.456 28.738 0.189 0.000 0.898 403 Q HN 0.765 nan 8.270 nan 0.000 0.430 404 W N 2.379 123.699 121.300 0.033 0.000 2.355 404 W HA -0.202 4.459 4.660 0.002 0.000 0.309 404 W C 2.239 178.750 176.519 -0.014 0.000 1.206 404 W CA 1.815 59.160 57.345 -0.001 0.000 1.284 404 W CB -0.158 29.291 29.460 -0.017 0.000 1.145 404 W HN 0.026 nan 8.180 nan 0.000 0.502 405 K N 0.429 120.714 120.400 -0.192 0.000 2.057 405 K HA -0.275 4.046 4.320 0.002 0.000 0.207 405 K C 2.194 178.578 176.600 -0.360 0.000 1.049 405 K CA 1.993 57.986 56.287 -0.489 0.000 0.931 405 K CB -0.528 31.891 32.500 -0.136 0.000 0.714 405 K HN 0.341 nan 8.250 nan 0.000 0.440 406 E N 0.216 120.308 120.200 -0.180 0.000 2.077 406 E HA -0.229 4.121 4.350 0.002 0.000 0.193 406 E C 2.088 178.588 176.600 -0.166 0.000 0.989 406 E CA 1.152 57.471 56.400 -0.134 0.000 0.800 406 E CB -0.062 29.603 29.700 -0.059 0.000 0.746 406 E HN 0.282 nan 8.360 nan 0.000 0.452 407 M N 0.814 120.307 119.600 -0.178 0.000 2.067 407 M HA -0.163 4.318 4.480 0.002 0.000 0.260 407 M C 2.223 178.383 176.300 -0.232 0.000 1.069 407 M CA 1.365 56.566 55.300 -0.165 0.000 1.117 407 M CB -0.484 32.048 32.600 -0.113 0.000 1.334 407 M HN 0.277 nan 8.290 nan 0.000 0.407 408 I N 0.993 121.313 120.570 -0.418 0.000 2.614 408 I HA -0.186 3.985 4.170 0.002 0.000 0.258 408 I C 1.752 177.691 176.117 -0.296 0.000 1.189 408 I CA 1.410 62.465 61.300 -0.409 0.000 1.462 408 I CB -0.270 37.294 38.000 -0.727 0.000 1.092 408 I HN 0.392 nan 8.210 nan 0.000 0.442 409 E N -0.183 119.845 120.200 -0.287 0.000 2.474 409 E HA -0.039 4.312 4.350 0.002 0.000 0.194 409 E C 0.607 177.129 176.600 -0.129 0.000 1.041 409 E CA -0.109 56.176 56.400 -0.191 0.000 0.874 409 E CB 0.086 29.675 29.700 -0.185 0.000 0.914 409 E HN 0.472 nan 8.360 nan 0.000 0.498 410 E N 2.548 122.674 120.200 -0.124 0.000 2.324 410 E HA 0.062 4.413 4.350 0.002 0.000 0.271 410 E C -2.368 174.191 176.600 -0.068 0.000 1.028 410 E CA -2.213 54.136 56.400 -0.085 0.000 0.890 410 E CB 0.615 30.268 29.700 -0.078 0.000 1.004 410 E HN -0.181 nan 8.360 nan 0.000 0.431 411 P HA 0.060 nan 4.420 nan 0.000 0.266 411 P C 0.169 177.447 177.300 -0.037 0.000 1.195 411 P CA 0.790 63.865 63.100 -0.042 0.000 0.768 411 P CB 0.734 32.413 31.700 -0.034 0.000 0.838 412 G N 0.801 109.581 108.800 -0.033 0.000 2.148 412 G HA2 -0.255 3.705 3.960 0.002 0.000 0.254 412 G HA3 -0.255 3.705 3.960 0.002 0.000 0.254 412 G C 0.270 175.152 174.900 -0.031 0.000 0.981 412 G CA -0.304 44.780 45.100 -0.027 0.000 0.670 412 G HN 0.692 nan 8.290 nan 0.000 0.528 413 Q N 0.522 120.298 119.800 -0.041 0.000 2.300 413 Q HA 0.356 4.697 4.340 0.002 0.000 0.280 413 Q C 0.514 176.494 176.000 -0.033 0.000 1.033 413 Q CA 0.582 56.358 55.803 -0.045 0.000 0.903 413 Q CB 0.288 28.988 28.738 -0.064 0.000 1.195 413 Q HN 0.654 nan 8.270 nan 0.000 0.386 414 R N 2.901 123.384 120.500 -0.029 0.000 2.888 414 R HA 0.507 4.848 4.340 0.002 0.000 0.266 414 R C -0.151 176.137 176.300 -0.020 0.000 1.020 414 R CA -0.968 55.120 56.100 -0.020 0.000 0.963 414 R CB 1.481 31.770 30.300 -0.017 0.000 1.197 414 R HN 0.708 nan 8.270 nan 0.000 0.481 415 I N 0.717 121.279 120.570 -0.014 0.000 2.836 415 I HA 0.001 4.172 4.170 0.002 0.000 0.285 415 I C -0.360 175.745 176.117 -0.020 0.000 1.174 415 I CA 0.567 61.860 61.300 -0.011 0.000 1.405 415 I CB 0.960 38.956 38.000 -0.006 0.000 1.385 415 I HN 0.498 nan 8.210 nan 0.000 0.594 416 S N 7.094 122.780 115.700 -0.023 0.000 2.430 416 S HA 0.442 4.913 4.470 0.002 0.000 0.289 416 S C -0.292 174.291 174.600 -0.028 0.000 1.143 416 S CA -0.556 57.622 58.200 -0.037 0.000 1.067 416 S CB 0.395 63.561 63.200 -0.055 0.000 0.964 416 S HN 0.426 nan 8.310 nan 0.000 0.485 417 R N 4.119 124.601 120.500 -0.029 0.000 2.810 417 R HA 0.297 4.638 4.340 0.002 0.000 0.280 417 R C -2.770 173.507 176.300 -0.038 0.000 1.517 417 R CA -1.290 54.795 56.100 -0.025 0.000 1.063 417 R CB 0.745 31.030 30.300 -0.024 0.000 1.275 417 R HN 0.518 nan 8.270 nan 0.000 0.464 418 P HA 0.506 nan 4.420 nan 0.000 0.279 418 P C -0.430 176.808 177.300 -0.104 0.000 1.282 418 P CA -0.620 62.461 63.100 -0.032 0.000 0.788 418 P CB 1.266 33.017 31.700 0.085 0.000 1.139 419 R N -0.887 119.500 120.500 -0.188 0.000 3.024 419 R HA 0.514 4.855 4.340 0.002 0.000 0.224 419 R C 0.308 176.553 176.300 -0.092 0.000 1.490 419 R CA -0.504 55.438 56.100 -0.263 0.000 1.057 419 R CB 0.297 30.125 30.300 -0.787 0.000 1.723 419 R HN 0.781 nan 8.270 nan 0.000 0.520 420 Q N -0.567 119.233 119.800 0.001 0.000 2.707 420 Q HA 0.565 4.906 4.340 0.002 0.000 0.307 420 Q C -1.561 174.578 176.000 0.233 0.000 0.934 420 Q CA -0.998 54.880 55.803 0.125 0.000 0.753 420 Q CB 1.243 30.051 28.738 0.117 0.000 1.478 420 Q HN 0.227 nan 8.270 nan 0.000 0.458 421 L N 1.727 123.102 121.223 0.254 0.000 2.316 421 L HA 0.453 4.794 4.340 0.002 0.000 0.280 421 L C -1.717 175.268 176.870 0.192 0.000 1.006 421 L CA -0.556 54.411 54.840 0.211 0.000 0.836 421 L CB 1.191 43.312 42.059 0.103 0.000 1.221 421 L HN 0.682 nan 8.230 nan 0.000 0.418 422 Y N 6.346 126.689 120.300 0.072 0.000 2.393 422 Y HA 0.405 4.955 4.550 0.001 0.000 0.338 422 Y C 0.837 176.752 175.900 0.025 0.000 1.029 422 Y CA -0.394 57.735 58.100 0.049 0.000 1.239 422 Y CB 0.769 39.258 38.460 0.048 0.000 1.170 422 Y HN 0.645 nan 8.280 nan 0.000 0.515 423 I N 3.303 123.562 120.570 -0.519 0.000 3.817 423 I HA 0.570 4.740 4.170 0.002 0.000 0.325 423 I C 0.730 176.494 176.117 -0.587 0.000 1.550 423 I CA -0.376 60.659 61.300 -0.442 0.000 1.100 423 I CB 0.034 37.910 38.000 -0.207 0.000 1.216 423 I HN 0.656 nan 8.210 nan 0.000 0.481 424 G N 1.281 109.361 108.800 -1.201 0.000 2.531 424 G HA2 0.670 4.630 3.960 0.002 0.000 0.253 424 G HA3 0.670 4.630 3.960 0.002 0.000 0.253 424 G C -0.021 174.681 174.900 -0.330 0.000 1.439 424 G CA -0.212 44.487 45.100 -0.669 0.000 1.056 424 G HN 0.434 nan 8.290 nan 0.000 0.555 425 A N 0.026 122.836 122.820 -0.018 0.000 2.462 425 A HA 0.558 4.879 4.320 0.002 0.000 0.243 425 A C -1.824 175.866 177.584 0.176 0.000 1.076 425 A CA -0.536 51.542 52.037 0.069 0.000 0.773 425 A CB -0.342 18.705 19.000 0.078 0.000 1.010 425 A HN 0.441 nan 8.150 nan 0.000 0.493 426 P HA 0.199 nan 4.420 nan 0.000 0.275 426 P C -0.258 177.105 177.300 0.105 0.000 1.266 426 P CA -0.565 62.609 63.100 0.124 0.000 0.793 426 P CB 0.332 32.072 31.700 0.067 0.000 1.074 427 Q N 1.099 120.947 119.800 0.080 0.000 2.315 427 Q HA 0.055 4.396 4.340 0.002 0.000 0.289 427 Q C -0.189 175.839 176.000 0.047 0.000 1.044 427 Q CA 0.432 56.269 55.803 0.055 0.000 0.920 427 Q CB 0.257 29.017 28.738 0.036 0.000 1.214 427 Q HN 0.339 nan 8.270 nan 0.000 0.392 428 R N 1.901 122.429 120.500 0.047 0.000 2.668 428 R HA 0.443 4.784 4.340 0.002 0.000 0.272 428 R C -1.468 174.862 176.300 0.049 0.000 1.019 428 R CA -1.051 55.073 56.100 0.040 0.000 0.894 428 R CB 1.023 31.343 30.300 0.033 0.000 1.228 428 R HN 0.388 nan 8.270 nan 0.000 0.460 429 D N 1.625 122.053 120.400 0.047 0.000 2.341 429 D HA 0.029 4.670 4.640 0.002 0.000 0.245 429 D C -0.473 175.882 176.300 0.093 0.000 1.106 429 D CA -0.019 54.025 54.000 0.074 0.000 0.905 429 D CB 0.564 41.402 40.800 0.063 0.000 1.202 429 D HN 0.398 nan 8.370 nan 0.000 0.426 430 Y N 1.244 121.549 120.300 0.008 0.000 2.811 430 Y HA 0.071 4.621 4.550 0.001 0.000 0.334 430 Y C -0.450 175.455 175.900 0.007 0.000 1.247 430 Y CA 0.336 58.441 58.100 0.008 0.000 1.526 430 Y CB 0.412 38.875 38.460 0.006 0.000 1.284 430 Y HN 0.009 nan 8.280 nan 0.000 0.586 431 V N 9.172 128.697 119.914 -0.648 0.000 2.384 431 V HA 0.309 4.430 4.120 0.002 0.000 0.287 431 V C -2.118 173.560 176.094 -0.693 0.000 1.020 431 V CA -2.130 59.899 62.300 -0.452 0.000 0.850 431 V CB 1.333 32.993 31.823 -0.271 0.000 0.987 431 V HN 0.734 nan 8.190 nan 0.000 0.436 432 P HA 0.067 nan 4.420 nan 0.000 0.267 432 P C 0.874 178.103 177.300 -0.119 0.000 1.200 432 P CA -0.236 62.806 63.100 -0.096 0.000 0.772 432 P CB 0.708 32.435 31.700 0.046 0.000 0.855 433 L N 4.130 125.327 121.223 -0.044 0.000 2.034 433 L HA -0.302 4.039 4.340 0.002 0.000 0.217 433 L C 2.067 178.918 176.870 -0.032 0.000 1.077 433 L CA 2.666 57.485 54.840 -0.034 0.000 0.769 433 L CB -1.378 40.689 42.059 0.014 0.000 0.890 433 L HN 0.460 nan 8.230 nan 0.000 0.435 434 A N -1.323 121.488 122.820 -0.015 0.000 2.125 434 A HA -0.165 4.156 4.320 0.002 0.000 0.219 434 A C 1.978 179.549 177.584 -0.022 0.000 1.156 434 A CA 1.643 53.672 52.037 -0.012 0.000 0.671 434 A CB -0.492 18.508 19.000 -0.001 0.000 0.794 434 A HN 0.619 nan 8.150 nan 0.000 0.459 435 K N -0.532 119.845 120.400 -0.038 0.000 2.373 435 K HA 0.168 4.489 4.320 0.002 0.000 0.202 435 K C 0.362 176.931 176.600 -0.052 0.000 1.025 435 K CA -0.244 56.018 56.287 -0.040 0.000 1.115 435 K CB 0.598 33.073 32.500 -0.043 0.000 0.858 435 K HN 0.380 nan 8.250 nan 0.000 0.525 436 R N 0.000 120.465 120.500 -0.059 0.000 2.786 436 R HA 0.000 4.341 4.340 0.002 0.000 0.208 436 R CA 0.000 56.065 56.100 -0.059 0.000 0.921 436 R CB 0.000 30.257 30.300 -0.071 0.000 0.687 436 R HN 0.000 nan 8.270 nan 0.000 0.535