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 3b9n_1_A DATA FIRST_RESID 3 DATA SEQUENCE KKIHINAFEM NCVGHIAHGL WRHPENQRHR YTDLNYWTEL AQLLEKGKFD DATA SEQUENCE ALFLADVVGI YDVYRQSRDT AVREAVQIPV NDPLMLISAM AYVTKHLAFA DATA SEQUENCE VTFSTTYEHP YGHARRMSTL DHLTKGRIAW NVVTSHLPSA DKNFGIKKIL DATA SEQUENCE EHDERYDLAD EYLEVCYKLW EGSWEDNAVI RDIENNIYTD PSKVHEINHS DATA SEQUENCE GKYFEVPGPH LCEPSPQRTP VIYQAGMSER GREFAAKHAE CVFLGGKDVE DATA SEQUENCE TLKFFVDDIR KRAKKYGRNP DHIKMFAGIC VIVGKTHDEA MEKLNSFQKY DATA SEQUENCE WSLEGHLAHY GGGTGYDLSK YSSNDYIGSI SVGEIINNMS KLDGKWFKLS DATA SEQUENCE VGTPKKVADE MQYLVEEAGI DGFNLVQYVS PGTFVDFIEL VVPELQKRGL DATA SEQUENCE YRVDYEEGTY REKLFGKGNY RLPDDHIAAR YRN 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.542 176.600 -0.097 0.000 0.988 3 K CA 0.000 56.239 56.287 -0.079 0.000 0.838 3 K CB 0.000 32.465 32.500 -0.059 0.000 1.064 4 K N 1.989 122.300 120.400 -0.147 0.000 2.144 4 K HA 0.429 4.770 4.320 0.034 0.000 0.270 4 K C 0.039 176.492 176.600 -0.244 0.000 1.005 4 K CA -0.423 55.757 56.287 -0.179 0.000 0.932 4 K CB 1.437 33.793 32.500 -0.240 0.000 1.021 4 K HN 0.159 nan 8.250 nan 0.000 0.462 5 I N 3.195 123.694 120.570 -0.118 0.000 2.385 5 I HA 0.100 4.291 4.170 0.034 0.000 0.294 5 I C 0.620 176.701 176.117 -0.059 0.000 0.988 5 I CA -0.620 60.641 61.300 -0.064 0.000 1.265 5 I CB 0.709 38.793 38.000 0.140 0.000 1.388 5 I HN 0.256 nan 8.210 nan 0.000 0.480 6 H N 6.825 125.923 119.070 0.046 0.000 2.525 6 H HA 0.527 5.103 4.556 0.034 0.000 0.339 6 H C -0.424 175.082 175.328 0.297 0.000 1.109 6 H CA -0.077 56.068 56.048 0.160 0.000 1.352 6 H CB 1.704 31.541 29.762 0.124 0.000 1.461 6 H HN 0.377 nan 8.280 nan 0.000 0.533 7 I N 3.112 123.939 120.570 0.430 0.000 2.512 7 I HA 0.119 4.310 4.170 0.034 0.000 0.287 7 I C -0.490 175.809 176.117 0.304 0.000 1.069 7 I CA -0.710 60.741 61.300 0.252 0.000 1.056 7 I CB 1.733 39.593 38.000 -0.232 0.000 1.229 7 I HN 0.403 nan 8.210 nan 0.000 0.429 8 N N 3.821 122.788 118.700 0.444 0.000 2.405 8 N HA 0.670 5.430 4.740 0.034 0.000 0.299 8 N C -0.576 175.245 175.510 0.518 0.000 1.075 8 N CA -0.450 52.907 53.050 0.511 0.000 0.884 8 N CB 2.169 40.997 38.487 0.568 0.000 1.194 8 N HN 0.681 nan 8.380 nan 0.000 0.491 9 A N 1.820 124.910 122.820 0.450 0.000 2.252 9 A HA 0.420 4.761 4.320 0.034 0.000 0.309 9 A C -0.841 177.059 177.584 0.526 0.000 1.285 9 A CA -0.420 51.742 52.037 0.208 0.000 0.900 9 A CB -0.343 18.247 19.000 -0.683 0.000 1.157 9 A HN 0.550 nan 8.150 nan 0.000 0.536 10 F N 1.951 122.150 119.950 0.414 0.000 2.427 10 F HA 0.570 5.119 4.527 0.035 0.000 0.352 10 F C 0.370 176.402 175.800 0.388 0.000 1.100 10 F CA -0.045 58.118 58.000 0.272 0.000 1.191 10 F CB 1.012 40.058 39.000 0.076 0.000 1.128 10 F HN 0.746 nan 8.300 nan 0.000 0.533 11 E N 4.732 124.968 120.200 0.060 0.000 2.437 11 E HA 0.587 4.958 4.350 0.034 0.000 0.280 11 E C -1.856 174.578 176.600 -0.276 0.000 1.044 11 E CA -0.737 55.709 56.400 0.077 0.000 0.826 11 E CB 1.708 31.643 29.700 0.392 0.000 1.358 11 E HN 0.655 nan 8.360 nan 0.000 0.459 12 M N 2.041 121.516 119.600 -0.208 0.000 2.413 12 M HA 0.399 4.900 4.480 0.034 0.000 0.287 12 M C -1.399 174.956 176.300 0.093 0.000 1.186 12 M CA -0.404 54.705 55.300 -0.318 0.000 0.927 12 M CB 2.008 34.047 32.600 -0.934 0.000 1.715 12 M HN 0.625 nan 8.290 nan 0.000 0.478 13 N N 3.381 122.125 118.700 0.073 0.000 3.193 13 N HA 0.279 5.040 4.740 0.034 0.000 0.312 13 N C -0.933 174.660 175.510 0.137 0.000 1.261 13 N CA -0.325 52.870 53.050 0.242 0.000 1.208 13 N CB -0.050 38.436 38.487 -0.001 0.000 1.471 13 N HN 0.620 nan 8.380 nan 0.000 0.548 14 C N -2.494 116.744 119.300 -0.102 0.000 3.258 14 C HA 0.467 4.948 4.460 0.034 0.000 0.376 14 C C 1.349 175.933 174.990 -0.677 0.000 1.869 14 C CA -0.737 57.927 59.018 -0.590 0.000 1.189 14 C CB 0.603 28.140 27.740 -0.340 0.000 2.230 14 C HN 0.077 nan 8.230 nan 0.000 0.432 15 V N 1.104 120.636 119.914 -0.637 0.000 2.484 15 V HA 0.352 4.493 4.120 0.034 0.000 0.236 15 V C 1.638 177.623 176.094 -0.182 0.000 1.062 15 V CA 1.499 63.559 62.300 -0.400 0.000 1.081 15 V CB -0.829 30.746 31.823 -0.412 0.000 0.751 15 V HN 1.199 nan 8.190 nan 0.000 0.484 16 G N -1.200 107.515 108.800 -0.141 0.000 2.393 16 G HA2 0.347 4.328 3.960 0.034 0.000 0.311 16 G HA3 0.347 4.328 3.960 0.034 0.000 0.311 16 G C 0.162 175.102 174.900 0.066 0.000 1.067 16 G CA -0.089 45.032 45.100 0.035 0.000 1.000 16 G HN 0.490 nan 8.290 nan 0.000 0.422 17 H N 2.110 121.103 119.070 -0.128 0.000 2.276 17 H HA 0.196 4.772 4.556 0.034 0.000 0.324 17 H C 1.147 176.307 175.328 -0.280 0.000 1.093 17 H CA 0.364 56.308 56.048 -0.173 0.000 1.539 17 H CB 0.585 30.241 29.762 -0.176 0.000 1.479 17 H HN 0.472 nan 8.280 nan 0.000 0.582 18 I N 0.510 120.869 120.570 -0.352 0.000 3.534 18 I HA 0.189 4.379 4.170 0.034 0.000 0.251 18 I C 0.903 176.719 176.117 -0.501 0.000 1.136 18 I CA 0.530 61.626 61.300 -0.339 0.000 1.475 18 I CB -0.175 37.804 38.000 -0.035 0.000 1.526 18 I HN 0.230 nan 8.210 nan 0.000 0.454 19 A N 1.387 124.079 122.820 -0.214 0.000 2.993 19 A HA 0.056 4.396 4.320 0.034 0.000 0.281 19 A C -0.504 176.813 177.584 -0.444 0.000 1.847 19 A CA 0.150 52.009 52.037 -0.297 0.000 1.470 19 A CB -1.964 16.991 19.000 -0.076 0.000 1.028 19 A HN 0.448 nan 8.150 nan 0.000 0.604 20 H N -0.050 118.677 119.070 -0.571 0.000 2.764 20 H HA 0.379 4.956 4.556 0.034 0.000 0.341 20 H C 1.524 176.572 175.328 -0.467 0.000 1.072 20 H CA 0.870 56.556 56.048 -0.604 0.000 1.444 20 H CB 0.837 30.041 29.762 -0.930 0.000 1.458 20 H HN 0.886 nan 8.280 nan 0.000 0.572 21 G N 2.097 110.872 108.800 -0.042 0.000 2.254 21 G HA2 -0.297 3.684 3.960 0.034 0.000 0.225 21 G HA3 -0.297 3.684 3.960 0.034 0.000 0.225 21 G C 0.939 175.723 174.900 -0.193 0.000 1.003 21 G CA 0.185 45.230 45.100 -0.092 0.000 0.622 21 G HN 0.496 nan 8.290 nan 0.000 0.507 22 L N 2.315 123.484 121.223 -0.090 0.000 2.456 22 L HA 0.144 4.505 4.340 0.034 0.000 0.224 22 L C 2.709 179.491 176.870 -0.147 0.000 1.148 22 L CA 1.811 56.595 54.840 -0.093 0.000 0.825 22 L CB -0.711 41.299 42.059 -0.083 0.000 0.937 22 L HN 0.739 nan 8.230 nan 0.000 0.450 23 W N -0.544 120.714 121.300 -0.070 0.000 2.424 23 W HA -0.166 4.514 4.660 0.034 0.000 0.264 23 W C 1.570 178.044 176.519 -0.075 0.000 1.229 23 W CA 0.345 57.656 57.345 -0.056 0.000 1.208 23 W CB -0.900 28.534 29.460 -0.045 0.000 1.127 23 W HN 0.182 nan 8.180 nan 0.000 0.588 24 R N 0.027 119.956 120.500 -0.950 0.000 2.200 24 R HA -0.064 4.297 4.340 0.034 0.000 0.208 24 R C 0.490 176.258 176.300 -0.886 0.000 1.033 24 R CA 0.293 55.771 56.100 -1.037 0.000 1.000 24 R CB -0.681 28.956 30.300 -1.105 0.000 0.906 24 R HN 0.127 nan 8.270 nan 0.000 0.462 25 H N 3.250 121.724 119.070 -0.992 0.000 3.157 25 H HA -0.019 4.558 4.556 0.035 0.000 0.299 25 H C -1.270 173.860 175.328 -0.331 0.000 0.961 25 H CA -0.985 54.565 56.048 -0.829 0.000 1.428 25 H CB 0.994 30.590 29.762 -0.277 0.000 1.459 25 H HN -0.088 nan 8.280 nan 0.000 0.566 26 P HA -0.248 nan 4.420 nan 0.000 0.217 26 P C 0.239 177.533 177.300 -0.009 0.000 1.151 26 P CA 1.640 64.613 63.100 -0.212 0.000 0.849 26 P CB 0.310 31.885 31.700 -0.208 0.000 0.787 27 E N -0.832 119.458 120.200 0.150 0.000 2.403 27 E HA 0.100 4.471 4.350 0.034 0.000 0.188 27 E C 0.730 177.498 176.600 0.280 0.000 1.056 27 E CA -0.375 56.193 56.400 0.281 0.000 0.892 27 E CB -0.146 29.764 29.700 0.350 0.000 1.049 27 E HN 0.397 nan 8.360 nan 0.000 0.465 28 N N 0.620 119.473 118.700 0.255 0.000 2.447 28 N HA 0.116 4.877 4.740 0.034 0.000 0.271 28 N C 0.188 175.749 175.510 0.084 0.000 1.226 28 N CA -0.090 53.040 53.050 0.134 0.000 0.980 28 N CB 0.683 39.235 38.487 0.108 0.000 1.206 28 N HN -0.061 nan 8.380 nan 0.000 0.558 29 Q N 0.344 120.101 119.800 -0.072 0.000 1.989 29 Q HA 0.189 4.550 4.340 0.034 0.000 0.215 29 Q C 0.456 176.108 176.000 -0.580 0.000 0.809 29 Q CA -0.444 55.128 55.803 -0.386 0.000 1.024 29 Q CB 0.833 29.411 28.738 -0.266 0.000 1.236 29 Q HN 0.435 nan 8.270 nan 0.000 0.429 30 R N 0.405 120.735 120.500 -0.284 0.000 2.139 30 R HA -0.170 4.191 4.340 0.034 0.000 0.243 30 R C 1.524 177.695 176.300 -0.216 0.000 1.145 30 R CA 1.865 57.813 56.100 -0.252 0.000 0.976 30 R CB -0.782 29.482 30.300 -0.060 0.000 0.866 30 R HN 0.617 nan 8.270 nan 0.000 0.449 31 H N -0.922 118.117 119.070 -0.052 0.000 2.567 31 H HA 0.120 4.697 4.556 0.034 0.000 0.276 31 H C 1.024 176.345 175.328 -0.011 0.000 1.016 31 H CA 0.625 56.675 56.048 0.003 0.000 1.186 31 H CB -0.260 29.502 29.762 0.001 0.000 1.351 31 H HN 0.075 nan 8.280 nan 0.000 0.605 32 R N 0.290 120.528 120.500 -0.436 0.000 2.393 32 R HA 0.035 4.396 4.340 0.034 0.000 0.244 32 R C 0.702 176.794 176.300 -0.348 0.000 0.920 32 R CA 0.271 56.150 56.100 -0.370 0.000 1.076 32 R CB -0.173 29.836 30.300 -0.484 0.000 1.119 32 R HN 0.612 nan 8.270 nan 0.000 0.524 33 Y N 0.466 120.532 120.300 -0.390 0.000 2.465 33 Y HA -0.161 4.410 4.550 0.035 0.000 0.289 33 Y C 2.032 178.094 175.900 0.270 0.000 1.150 33 Y CA 1.355 59.420 58.100 -0.059 0.000 1.293 33 Y CB -0.476 38.006 38.460 0.038 0.000 0.977 33 Y HN -0.095 nan 8.280 nan 0.000 0.556 34 T N -3.089 111.110 114.554 -0.591 0.000 3.067 34 T HA -0.019 4.352 4.350 0.034 0.000 0.257 34 T C 0.317 174.956 174.700 -0.102 0.000 1.105 34 T CA 0.320 62.129 62.100 -0.485 0.000 1.104 34 T CB -0.346 68.224 68.868 -0.498 0.000 0.925 34 T HN 0.345 nan 8.240 nan 0.000 0.498 35 D N 0.855 121.250 120.400 -0.008 0.000 2.312 35 D HA 0.179 4.840 4.640 0.034 0.000 0.252 35 D C 0.969 177.407 176.300 0.231 0.000 1.150 35 D CA -0.780 53.268 54.000 0.079 0.000 0.870 35 D CB 1.208 42.043 40.800 0.058 0.000 1.153 35 D HN -0.004 nan 8.370 nan 0.000 0.457 36 L N 4.894 126.234 121.223 0.193 0.000 2.083 36 L HA -0.095 4.265 4.340 0.034 0.000 0.209 36 L C 1.583 178.601 176.870 0.247 0.000 1.083 36 L CA 1.567 56.558 54.840 0.251 0.000 0.752 36 L CB -0.682 41.450 42.059 0.121 0.000 0.899 36 L HN 0.490 nan 8.230 nan 0.000 0.433 37 N N -1.180 117.615 118.700 0.157 0.000 2.205 37 N HA -0.288 4.472 4.740 0.034 0.000 0.186 37 N C 1.855 177.416 175.510 0.084 0.000 1.015 37 N CA 1.714 54.831 53.050 0.110 0.000 0.862 37 N CB -0.504 38.032 38.487 0.082 0.000 0.986 37 N HN 0.510 nan 8.380 nan 0.000 0.429 38 Y N 0.665 120.953 120.300 -0.020 0.000 2.081 38 Y HA -0.259 4.311 4.550 0.034 0.000 0.280 38 Y C 1.936 177.720 175.900 -0.193 0.000 1.163 38 Y CA 1.757 59.752 58.100 -0.175 0.000 1.135 38 Y CB -0.834 37.411 38.460 -0.358 0.000 0.970 38 Y HN 0.026 nan 8.280 nan 0.000 0.498 39 W N 0.554 121.794 121.300 -0.100 0.000 2.358 39 W HA -0.183 4.497 4.660 0.034 0.000 0.303 39 W C 2.889 179.337 176.519 -0.117 0.000 1.208 39 W CA 2.611 59.868 57.345 -0.146 0.000 1.274 39 W CB -1.094 28.397 29.460 0.051 0.000 1.138 39 W HN 0.227 nan 8.180 nan 0.000 0.515 40 T N -1.902 112.744 114.554 0.153 0.000 2.788 40 T HA -0.183 4.188 4.350 0.034 0.000 0.268 40 T C 1.389 176.104 174.700 0.025 0.000 1.044 40 T CA 1.585 63.747 62.100 0.103 0.000 1.139 40 T CB -0.527 68.403 68.868 0.104 0.000 0.867 40 T HN 0.236 nan 8.240 nan 0.000 0.454 41 E N 0.778 120.949 120.200 -0.049 0.000 2.077 41 E HA -0.032 4.338 4.350 0.034 0.000 0.193 41 E C 2.081 178.613 176.600 -0.114 0.000 0.989 41 E CA 1.006 57.360 56.400 -0.077 0.000 0.800 41 E CB -0.296 29.340 29.700 -0.106 0.000 0.746 41 E HN 0.307 nan 8.360 nan 0.000 0.452 42 L N 1.128 122.212 121.223 -0.232 0.000 2.017 42 L HA -0.147 4.214 4.340 0.034 0.000 0.208 42 L C 2.197 179.025 176.870 -0.071 0.000 1.073 42 L CA 2.188 56.904 54.840 -0.207 0.000 0.745 42 L CB -0.850 40.995 42.059 -0.358 0.000 0.894 42 L HN 0.053 nan 8.230 nan 0.000 0.432 43 A N -1.149 121.691 122.820 0.032 0.000 1.908 43 A HA -0.268 4.072 4.320 0.034 0.000 0.218 43 A C 2.196 179.811 177.584 0.052 0.000 1.181 43 A CA 1.910 54.011 52.037 0.106 0.000 0.627 43 A CB -0.614 18.535 19.000 0.249 0.000 0.818 43 A HN 0.679 nan 8.150 nan 0.000 0.445 44 Q N -1.171 118.651 119.800 0.036 0.000 2.050 44 Q HA -0.168 4.193 4.340 0.034 0.000 0.202 44 Q C 2.158 178.175 176.000 0.027 0.000 0.980 44 Q CA 1.520 57.343 55.803 0.032 0.000 0.840 44 Q CB -0.366 28.385 28.738 0.022 0.000 0.898 44 Q HN 0.617 nan 8.270 nan 0.000 0.424 45 L N 0.768 121.987 121.223 -0.006 0.000 2.012 45 L HA -0.188 4.172 4.340 0.034 0.000 0.210 45 L C 1.987 178.838 176.870 -0.032 0.000 1.073 45 L CA 1.644 56.478 54.840 -0.009 0.000 0.748 45 L CB -0.486 41.554 42.059 -0.030 0.000 0.891 45 L HN 0.198 nan 8.230 nan 0.000 0.431 46 L N -0.536 120.607 121.223 -0.133 0.000 2.042 46 L HA -0.244 4.117 4.340 0.034 0.000 0.210 46 L C 2.609 179.547 176.870 0.113 0.000 1.076 46 L CA 1.888 56.588 54.840 -0.232 0.000 0.749 46 L CB -0.702 41.146 42.059 -0.353 0.000 0.893 46 L HN 0.474 nan 8.230 nan 0.000 0.432 47 E N 0.769 121.057 120.200 0.147 0.000 2.072 47 E HA -0.266 4.104 4.350 0.034 0.000 0.191 47 E C 2.257 179.060 176.600 0.337 0.000 0.985 47 E CA 1.153 57.732 56.400 0.298 0.000 0.801 47 E CB 0.050 29.845 29.700 0.158 0.000 0.750 47 E HN 0.260 nan 8.360 nan 0.000 0.452 48 K N -0.360 120.163 120.400 0.205 0.000 2.152 48 K HA -0.113 4.228 4.320 0.034 0.000 0.206 48 K C 1.756 178.482 176.600 0.209 0.000 1.048 48 K CA 1.480 57.873 56.287 0.177 0.000 0.933 48 K CB -0.282 32.289 32.500 0.118 0.000 0.721 48 K HN 0.225 nan 8.250 nan 0.000 0.447 49 G N 0.345 109.307 108.800 0.270 0.000 2.985 49 G HA2 -0.062 3.918 3.960 0.034 0.000 0.209 49 G HA3 -0.062 3.918 3.960 0.034 0.000 0.209 49 G C -0.150 175.038 174.900 0.480 0.000 1.165 49 G CA -0.159 45.180 45.100 0.398 0.000 0.776 49 G HN 0.229 nan 8.290 nan 0.000 0.541 50 K N -0.955 119.626 120.400 0.301 0.000 3.209 50 K HA -0.186 4.154 4.320 0.034 0.000 0.289 50 K C -0.114 176.537 176.600 0.085 0.000 1.191 50 K CA 0.390 56.574 56.287 -0.172 0.000 0.851 50 K CB -2.373 29.852 32.500 -0.459 0.000 1.242 50 K HN 0.369 nan 8.250 nan 0.000 0.480 51 F N 1.817 121.915 119.950 0.247 0.000 2.572 51 F HA -0.034 4.513 4.527 0.034 0.000 0.370 51 F C 1.978 177.961 175.800 0.306 0.000 1.103 51 F CA 0.320 58.481 58.000 0.268 0.000 1.286 51 F CB 0.396 39.467 39.000 0.118 0.000 1.105 51 F HN 0.007 nan 8.300 nan 0.000 0.583 52 D N 1.542 122.189 120.400 0.413 0.000 2.104 52 D HA 0.079 4.739 4.640 0.034 0.000 0.194 52 D C 0.335 176.738 176.300 0.173 0.000 0.994 52 D CA 2.077 56.325 54.000 0.414 0.000 0.830 52 D CB 0.094 41.211 40.800 0.528 0.000 0.959 52 D HN 0.539 nan 8.370 nan 0.000 0.452 53 A N -1.146 121.765 122.820 0.153 0.000 2.586 53 A HA 0.450 4.791 4.320 0.034 0.000 0.291 53 A C -1.883 175.718 177.584 0.029 0.000 1.062 53 A CA -0.741 51.220 52.037 -0.128 0.000 0.666 53 A CB 0.630 19.394 19.000 -0.394 0.000 1.281 53 A HN 0.099 nan 8.150 nan 0.000 0.421 54 L N 1.940 123.094 121.223 -0.116 0.000 2.261 54 L HA 0.487 4.848 4.340 0.034 0.000 0.289 54 L C -1.002 176.036 176.870 0.280 0.000 1.059 54 L CA -0.444 54.458 54.840 0.104 0.000 0.816 54 L CB 0.189 42.321 42.059 0.122 0.000 1.191 54 L HN 0.755 nan 8.230 nan 0.000 0.431 55 F N 6.755 126.849 119.950 0.240 0.000 2.375 55 F HA 0.336 4.883 4.527 0.033 0.000 0.362 55 F C -0.647 175.330 175.800 0.296 0.000 1.129 55 F CA -1.010 57.164 58.000 0.289 0.000 1.154 55 F CB 0.728 39.955 39.000 0.379 0.000 1.205 55 F HN 0.383 nan 8.300 nan 0.000 0.513 56 L N 7.068 128.702 121.223 0.685 0.000 2.257 56 L HA 0.481 4.842 4.340 0.034 0.000 0.290 56 L C 0.334 177.373 176.870 0.283 0.000 1.044 56 L CA -0.445 54.583 54.840 0.314 0.000 0.810 56 L CB 1.248 43.422 42.059 0.192 0.000 1.193 56 L HN 0.679 nan 8.230 nan 0.000 0.425 57 A N 2.930 125.703 122.820 -0.078 0.000 2.242 57 A HA 0.692 5.032 4.320 0.034 0.000 0.304 57 A C -0.815 176.754 177.584 -0.025 0.000 1.100 57 A CA -0.177 51.840 52.037 -0.034 0.000 0.860 57 A CB 1.275 20.130 19.000 -0.243 0.000 1.168 57 A HN 0.715 nan 8.150 nan 0.000 0.503 58 D N -3.105 117.326 120.400 0.051 0.000 2.710 58 D HA 0.472 5.133 4.640 0.034 0.000 0.276 58 D C -1.596 174.744 176.300 0.066 0.000 1.267 58 D CA 0.444 54.467 54.000 0.037 0.000 0.772 58 D CB 1.840 42.682 40.800 0.071 0.000 1.299 58 D HN 1.133 nan 8.370 nan 0.000 0.421 59 V N -0.497 119.445 119.914 0.047 0.000 3.048 59 V HA 0.630 4.771 4.120 0.034 0.000 0.303 59 V C 0.165 176.268 176.094 0.014 0.000 1.214 59 V CA -0.469 61.849 62.300 0.029 0.000 0.984 59 V CB 1.315 33.184 31.823 0.078 0.000 1.054 59 V HN 0.778 nan 8.190 nan 0.000 0.430 60 V N -0.378 119.526 119.914 -0.017 0.000 3.380 60 V HA 0.762 4.902 4.120 0.034 0.000 0.307 60 V C 0.785 176.855 176.094 -0.039 0.000 1.434 60 V CA 0.745 63.051 62.300 0.010 0.000 1.075 60 V CB -0.166 31.682 31.823 0.042 0.000 0.954 60 V HN 1.305 nan 8.190 nan 0.000 0.444 61 G N 0.094 108.842 108.800 -0.088 0.000 2.667 61 G HA2 0.797 4.778 3.960 0.034 0.000 0.310 61 G HA3 0.797 4.778 3.960 0.034 0.000 0.310 61 G C -1.030 173.814 174.900 -0.093 0.000 1.259 61 G CA -0.960 44.066 45.100 -0.123 0.000 1.019 61 G HN 0.218 nan 8.290 nan 0.000 0.496 62 I N -0.660 119.857 120.570 -0.089 0.000 2.530 62 I HA 0.232 4.423 4.170 0.034 0.000 0.297 62 I C -1.074 175.024 176.117 -0.032 0.000 1.011 62 I CA -0.841 60.459 61.300 -0.000 0.000 1.107 62 I CB 2.434 40.442 38.000 0.013 0.000 1.285 62 I HN 0.403 nan 8.210 nan 0.000 0.436 63 Y N 3.427 123.736 120.300 0.015 0.000 2.594 63 Y HA 0.071 4.641 4.550 0.034 0.000 0.344 63 Y C 0.344 176.279 175.900 0.059 0.000 1.185 63 Y CA -0.484 57.651 58.100 0.058 0.000 1.565 63 Y CB -0.238 38.257 38.460 0.059 0.000 1.415 63 Y HN 0.520 nan 8.280 nan 0.000 0.488 64 D N -0.472 120.001 120.400 0.122 0.000 2.593 64 D HA 0.076 4.736 4.640 0.034 0.000 0.241 64 D C 0.799 177.159 176.300 0.100 0.000 1.257 64 D CA 0.018 54.075 54.000 0.096 0.000 0.828 64 D CB -0.295 40.531 40.800 0.043 0.000 1.049 64 D HN 0.310 nan 8.370 nan 0.000 0.490 65 V N -0.269 119.737 119.914 0.152 0.000 2.300 65 V HA -0.034 4.107 4.120 0.034 0.000 0.241 65 V C 0.724 176.945 176.094 0.213 0.000 1.034 65 V CA 0.424 62.818 62.300 0.156 0.000 1.021 65 V CB -0.751 31.169 31.823 0.163 0.000 0.662 65 V HN 0.281 nan 8.190 nan 0.000 0.458 66 Y N 2.803 123.188 120.300 0.141 0.000 2.802 66 Y HA 0.066 4.637 4.550 0.035 0.000 0.333 66 Y C 1.194 177.157 175.900 0.104 0.000 1.244 66 Y CA -0.429 57.756 58.100 0.143 0.000 1.558 66 Y CB -0.247 38.305 38.460 0.153 0.000 1.233 66 Y HN 0.231 nan 8.280 nan 0.000 0.547 67 R N 3.021 123.303 120.500 -0.364 0.000 3.963 67 R HA -0.249 4.111 4.340 0.034 0.000 0.394 67 R C 0.188 176.404 176.300 -0.140 0.000 1.131 67 R CA 0.963 56.833 56.100 -0.384 0.000 1.059 67 R CB -1.710 28.224 30.300 -0.610 0.000 1.614 67 R HN 0.923 nan 8.270 nan 0.000 0.546 68 Q N -1.622 118.154 119.800 -0.041 0.000 2.481 68 Q HA -0.162 4.199 4.340 0.034 0.000 0.258 68 Q C -0.169 175.824 176.000 -0.010 0.000 0.961 68 Q CA 1.770 57.570 55.803 -0.005 0.000 1.121 68 Q CB -1.645 27.087 28.738 -0.011 0.000 1.503 68 Q HN 0.571 nan 8.270 nan 0.000 0.544 69 S N -1.617 114.074 115.700 -0.015 0.000 2.596 69 S HA 0.612 5.103 4.470 0.034 0.000 0.270 69 S C 0.753 175.366 174.600 0.021 0.000 1.155 69 S CA -0.217 57.979 58.200 -0.006 0.000 0.827 69 S CB 1.338 64.521 63.200 -0.028 0.000 1.130 69 S HN 0.337 nan 8.310 nan 0.000 0.467 70 R N 1.116 121.630 120.500 0.024 0.000 2.240 70 R HA 0.170 4.531 4.340 0.034 0.000 0.203 70 R C 0.594 176.911 176.300 0.029 0.000 1.011 70 R CA 1.082 57.208 56.100 0.042 0.000 1.007 70 R CB -0.626 29.691 30.300 0.028 0.000 0.911 70 R HN 0.459 nan 8.270 nan 0.000 0.468 71 D N 1.417 121.822 120.400 0.008 0.000 2.192 71 D HA -0.204 4.457 4.640 0.034 0.000 0.189 71 D C 1.500 177.808 176.300 0.012 0.000 1.007 71 D CA 2.543 56.544 54.000 0.001 0.000 0.859 71 D CB -0.436 40.357 40.800 -0.012 0.000 0.936 71 D HN 0.259 nan 8.370 nan 0.000 0.447 72 T N 0.088 114.662 114.554 0.034 0.000 2.684 72 T HA -0.182 4.189 4.350 0.034 0.000 0.267 72 T C 1.964 176.681 174.700 0.029 0.000 1.036 72 T CA 1.738 63.880 62.100 0.072 0.000 1.148 72 T CB -0.531 68.458 68.868 0.201 0.000 0.863 72 T HN 0.263 nan 8.240 nan 0.000 0.436 73 A N 1.097 123.932 122.820 0.025 0.000 1.865 73 A HA -0.095 4.246 4.320 0.034 0.000 0.217 73 A C 2.624 180.164 177.584 -0.074 0.000 1.191 73 A CA 1.770 53.779 52.037 -0.046 0.000 0.623 73 A CB -1.206 17.808 19.000 0.023 0.000 0.826 73 A HN 0.339 nan 8.150 nan 0.000 0.444 74 V N 0.118 120.007 119.914 -0.041 0.000 2.233 74 V HA -0.307 3.833 4.120 0.034 0.000 0.247 74 V C 2.681 178.732 176.094 -0.073 0.000 1.050 74 V CA 2.455 64.719 62.300 -0.060 0.000 1.010 74 V CB -0.856 30.944 31.823 -0.038 0.000 0.637 74 V HN 0.650 nan 8.190 nan 0.000 0.444 75 R N -0.136 120.343 120.500 -0.035 0.000 2.094 75 R HA -0.199 4.162 4.340 0.034 0.000 0.239 75 R C 2.189 178.490 176.300 0.002 0.000 1.137 75 R CA 1.920 58.014 56.100 -0.010 0.000 0.943 75 R CB -0.202 30.113 30.300 0.025 0.000 0.850 75 R HN 0.508 nan 8.270 nan 0.000 0.433 76 E N -0.593 119.606 120.200 -0.002 0.000 2.481 76 E HA 0.007 4.378 4.350 0.034 0.000 0.195 76 E C 0.494 177.055 176.600 -0.065 0.000 1.047 76 E CA 0.712 57.133 56.400 0.035 0.000 0.867 76 E CB 0.485 30.162 29.700 -0.038 0.000 0.858 76 E HN 0.453 nan 8.360 nan 0.000 0.513 77 A N 0.462 123.179 122.820 -0.172 0.000 2.914 77 A HA -0.170 4.171 4.320 0.034 0.000 0.280 77 A C 0.444 177.881 177.584 -0.245 0.000 1.447 77 A CA 0.508 52.394 52.037 -0.251 0.000 0.759 77 A CB -2.284 16.466 19.000 -0.415 0.000 1.034 77 A HN 0.055 nan 8.150 nan 0.000 0.529 78 V N 1.132 120.862 119.914 -0.306 0.000 2.341 78 V HA 0.214 4.355 4.120 0.034 0.000 0.248 78 V C 1.344 177.202 176.094 -0.394 0.000 1.107 78 V CA 1.172 63.163 62.300 -0.516 0.000 1.069 78 V CB -0.200 31.183 31.823 -0.733 0.000 1.177 78 V HN 0.807 nan 8.190 nan 0.000 0.492 79 Q N 2.200 121.840 119.800 -0.267 0.000 2.480 79 Q HA -0.224 4.137 4.340 0.034 0.000 0.265 79 Q C -0.239 175.707 176.000 -0.091 0.000 1.072 79 Q CA 1.080 56.786 55.803 -0.163 0.000 1.018 79 Q CB -0.709 27.955 28.738 -0.123 0.000 1.433 79 Q HN 0.778 nan 8.270 nan 0.000 0.513 80 I N -0.663 119.823 120.570 -0.139 0.000 2.685 80 I HA 0.370 4.561 4.170 0.034 0.000 0.289 80 I C -2.396 173.628 176.117 -0.155 0.000 1.292 80 I CA -2.347 58.892 61.300 -0.102 0.000 1.050 80 I CB 1.848 39.824 38.000 -0.041 0.000 1.301 80 I HN -0.186 nan 8.210 nan 0.000 0.425 81 P HA 0.206 nan 4.420 nan 0.000 0.271 81 P C -1.340 175.892 177.300 -0.114 0.000 1.244 81 P CA -0.060 62.999 63.100 -0.068 0.000 0.793 81 P CB 1.051 32.775 31.700 0.040 0.000 0.984 82 V N -0.779 119.129 119.914 -0.010 0.000 2.733 82 V HA 0.414 4.554 4.120 0.034 0.000 0.306 82 V C -0.187 175.962 176.094 0.092 0.000 1.084 82 V CA -0.790 61.512 62.300 0.003 0.000 0.905 82 V CB 1.323 33.142 31.823 -0.008 0.000 1.010 82 V HN 0.514 nan 8.190 nan 0.000 0.424 83 N N 1.342 120.135 118.700 0.154 0.000 2.477 83 N HA 0.395 5.155 4.740 0.034 0.000 0.284 83 N C -1.116 174.416 175.510 0.037 0.000 1.182 83 N CA -0.873 52.245 53.050 0.115 0.000 0.949 83 N CB 1.337 39.917 38.487 0.155 0.000 1.204 83 N HN 0.846 nan 8.380 nan 0.000 0.526 84 D N 0.978 121.383 120.400 0.008 0.000 2.417 84 D HA 0.056 4.717 4.640 0.034 0.000 0.250 84 D C -1.492 174.769 176.300 -0.066 0.000 1.166 84 D CA -1.828 52.171 54.000 -0.000 0.000 0.881 84 D CB 1.035 41.840 40.800 0.007 0.000 1.164 84 D HN 0.291 nan 8.370 nan 0.000 0.467 85 P HA -0.096 nan 4.420 nan 0.000 0.218 85 P C 1.596 178.814 177.300 -0.136 0.000 1.152 85 P CA 0.379 63.405 63.100 -0.124 0.000 0.826 85 P CB 0.428 32.108 31.700 -0.033 0.000 0.790 86 L N -0.769 120.409 121.223 -0.075 0.000 2.191 86 L HA -0.061 4.300 4.340 0.034 0.000 0.212 86 L C 2.589 179.370 176.870 -0.148 0.000 1.103 86 L CA 1.494 56.270 54.840 -0.106 0.000 0.769 86 L CB -1.295 40.710 42.059 -0.090 0.000 0.908 86 L HN -0.101 nan 8.230 nan 0.000 0.438 87 M N -1.233 118.283 119.600 -0.140 0.000 2.629 87 M HA -0.102 4.399 4.480 0.034 0.000 0.257 87 M C 1.860 178.041 176.300 -0.198 0.000 1.071 87 M CA 1.284 56.496 55.300 -0.148 0.000 1.077 87 M CB -0.788 31.740 32.600 -0.120 0.000 1.423 87 M HN 0.294 nan 8.290 nan 0.000 0.508 88 L N -1.228 119.837 121.223 -0.264 0.000 2.357 88 L HA -0.014 4.347 4.340 0.034 0.000 0.211 88 L C 2.174 178.869 176.870 -0.291 0.000 1.075 88 L CA -0.164 54.480 54.840 -0.327 0.000 0.830 88 L CB -0.300 41.422 42.059 -0.562 0.000 0.996 88 L HN 0.097 nan 8.230 nan 0.000 0.467 89 I N 0.796 121.178 120.570 -0.312 0.000 2.087 89 I HA -0.372 3.819 4.170 0.034 0.000 0.240 89 I C 2.912 178.749 176.117 -0.466 0.000 1.054 89 I CA 2.227 63.249 61.300 -0.463 0.000 1.311 89 I CB -1.509 36.278 38.000 -0.355 0.000 1.024 89 I HN 0.395 nan 8.210 nan 0.000 0.402 90 S N 1.669 117.196 115.700 -0.289 0.000 2.359 90 S HA -0.235 4.256 4.470 0.034 0.000 0.223 90 S C 2.292 176.801 174.600 -0.153 0.000 1.039 90 S CA 1.823 59.896 58.200 -0.211 0.000 1.042 90 S CB -0.931 62.176 63.200 -0.155 0.000 0.915 90 S HN 0.461 nan 8.310 nan 0.000 0.439 91 A N 2.326 125.070 122.820 -0.126 0.000 1.873 91 A HA -0.076 4.264 4.320 0.034 0.000 0.218 91 A C 2.513 180.100 177.584 0.005 0.000 1.193 91 A CA 2.110 54.128 52.037 -0.032 0.000 0.629 91 A CB -0.948 18.040 19.000 -0.021 0.000 0.826 91 A HN 0.662 nan 8.150 nan 0.000 0.447 92 M N -0.743 118.797 119.600 -0.100 0.000 2.086 92 M HA -0.164 4.337 4.480 0.034 0.000 0.261 92 M C 2.581 178.826 176.300 -0.092 0.000 1.067 92 M CA 1.512 56.776 55.300 -0.060 0.000 1.116 92 M CB -0.581 31.969 32.600 -0.083 0.000 1.348 92 M HN 0.500 nan 8.290 nan 0.000 0.407 93 A N -0.242 122.354 122.820 -0.374 0.000 1.908 93 A HA -0.236 4.104 4.320 0.034 0.000 0.218 93 A C 2.032 179.619 177.584 0.005 0.000 1.181 93 A CA 1.617 53.541 52.037 -0.188 0.000 0.627 93 A CB -1.186 17.646 19.000 -0.280 0.000 0.818 93 A HN 0.598 nan 8.150 nan 0.000 0.445 94 Y N 0.074 120.315 120.300 -0.098 0.000 2.165 94 Y HA -0.153 4.418 4.550 0.034 0.000 0.286 94 Y C 2.235 178.120 175.900 -0.025 0.000 1.155 94 Y CA 1.915 59.981 58.100 -0.058 0.000 1.164 94 Y CB -0.414 38.011 38.460 -0.059 0.000 0.978 94 Y HN 0.067 nan 8.280 nan 0.000 0.513 95 V N 0.395 120.253 119.914 -0.092 0.000 3.461 95 V HA -0.005 4.135 4.120 0.034 0.000 0.267 95 V C 0.625 176.665 176.094 -0.090 0.000 1.186 95 V CA 1.323 63.531 62.300 -0.153 0.000 1.154 95 V CB -0.830 30.996 31.823 0.005 0.000 0.802 95 V HN 0.643 nan 8.190 nan 0.000 0.474 96 T N -4.008 110.527 114.554 -0.031 0.000 2.907 96 T HA 0.412 4.783 4.350 0.034 0.000 0.290 96 T C 0.369 175.024 174.700 -0.074 0.000 1.066 96 T CA -0.571 61.523 62.100 -0.011 0.000 1.012 96 T CB 2.565 71.490 68.868 0.095 0.000 1.184 96 T HN 0.003 nan 8.240 nan 0.000 0.522 97 K N -1.448 118.863 120.400 -0.149 0.000 2.424 97 K HA 0.167 4.507 4.320 0.034 0.000 0.198 97 K C 1.073 177.362 176.600 -0.517 0.000 1.190 97 K CA -0.158 55.947 56.287 -0.303 0.000 0.935 97 K CB 0.412 32.710 32.500 -0.337 0.000 1.087 97 K HN 0.712 nan 8.250 nan 0.000 0.524 98 H N -0.168 118.690 119.070 -0.353 0.000 2.521 98 H HA 0.097 4.673 4.556 0.034 0.000 0.267 98 H C 0.387 175.408 175.328 -0.513 0.000 0.963 98 H CA -0.299 55.408 56.048 -0.567 0.000 1.175 98 H CB 0.290 29.261 29.762 -1.318 0.000 1.450 98 H HN 0.040 nan 8.280 nan 0.000 0.472 99 L N 3.078 124.082 121.223 -0.364 0.000 2.667 99 L HA 0.057 4.418 4.340 0.034 0.000 0.278 99 L C 0.271 176.759 176.870 -0.636 0.000 1.217 99 L CA 0.435 55.076 54.840 -0.332 0.000 0.935 99 L CB -0.514 41.400 42.059 -0.242 0.000 1.193 99 L HN 0.112 nan 8.230 nan 0.000 0.493 100 A N 6.080 128.478 122.820 -0.703 0.000 2.252 100 A HA 0.738 5.079 4.320 0.034 0.000 0.305 100 A C -1.004 175.894 177.584 -1.144 0.000 1.097 100 A CA -0.443 51.095 52.037 -0.832 0.000 0.849 100 A CB 0.675 18.997 19.000 -1.131 0.000 1.142 100 A HN 0.634 nan 8.150 nan 0.000 0.499 101 F N -0.375 119.430 119.950 -0.241 0.000 2.539 101 F HA 0.589 5.136 4.527 0.034 0.000 0.328 101 F C 0.385 176.075 175.800 -0.184 0.000 1.148 101 F CA -0.434 57.480 58.000 -0.144 0.000 0.940 101 F CB 1.930 40.876 39.000 -0.090 0.000 1.194 101 F HN 0.629 nan 8.300 nan 0.000 0.438 102 A N 3.108 125.878 122.820 -0.083 0.000 2.271 102 A HA 0.801 5.141 4.320 0.034 0.000 0.317 102 A C -0.755 176.831 177.584 0.003 0.000 1.245 102 A CA -0.737 51.124 52.037 -0.293 0.000 0.857 102 A CB 0.664 19.080 19.000 -0.972 0.000 1.175 102 A HN 0.812 nan 8.150 nan 0.000 0.512 103 V N 0.904 120.868 119.914 0.083 0.000 2.513 103 V HA 0.711 4.852 4.120 0.034 0.000 0.299 103 V C 0.081 176.400 176.094 0.376 0.000 1.035 103 V CA -0.450 61.978 62.300 0.212 0.000 0.889 103 V CB 1.128 33.031 31.823 0.132 0.000 0.988 103 V HN 0.677 nan 8.190 nan 0.000 0.440 104 T N 6.020 120.817 114.554 0.405 0.000 2.832 104 T HA 0.550 4.921 4.350 0.034 0.000 0.296 104 T C -0.830 174.151 174.700 0.469 0.000 0.968 104 T CA 0.458 62.832 62.100 0.457 0.000 1.107 104 T CB 0.136 69.225 68.868 0.368 0.000 0.916 104 T HN 0.745 nan 8.240 nan 0.000 0.517 105 F N 2.521 122.724 119.950 0.421 0.000 2.607 105 F HA 0.456 5.004 4.527 0.035 0.000 0.322 105 F C -0.010 175.907 175.800 0.195 0.000 1.176 105 F CA -0.779 57.352 58.000 0.218 0.000 0.977 105 F CB 1.510 40.435 39.000 -0.125 0.000 1.242 105 F HN 0.506 nan 8.300 nan 0.000 0.465 106 S N 2.463 117.720 115.700 -0.737 0.000 2.580 106 S HA 0.247 4.738 4.470 0.034 0.000 0.274 106 S C 1.045 175.100 174.600 -0.908 0.000 1.329 106 S CA 0.280 58.083 58.200 -0.662 0.000 1.036 106 S CB 0.999 63.871 63.200 -0.547 0.000 0.919 106 S HN 0.835 nan 8.310 nan 0.000 0.515 107 T N 0.886 114.992 114.554 -0.747 0.000 3.060 107 T HA 0.088 4.459 4.350 0.034 0.000 0.249 107 T C 1.397 175.703 174.700 -0.657 0.000 1.079 107 T CA 0.442 61.942 62.100 -0.999 0.000 1.013 107 T CB -0.342 67.954 68.868 -0.952 0.000 0.975 107 T HN 0.576 nan 8.240 nan 0.000 0.518 108 T N 0.941 115.038 114.554 -0.761 0.000 3.023 108 T HA 0.107 4.477 4.350 0.034 0.000 0.266 108 T C 0.793 174.997 174.700 -0.826 0.000 1.093 108 T CA 0.878 62.474 62.100 -0.840 0.000 1.129 108 T CB -0.237 67.928 68.868 -1.172 0.000 0.899 108 T HN 0.540 nan 8.240 nan 0.000 0.491 109 Y N 0.975 121.041 120.300 -0.390 0.000 2.472 109 Y HA 0.403 4.974 4.550 0.035 0.000 0.288 109 Y C 1.006 176.818 175.900 -0.147 0.000 1.154 109 Y CA -0.625 57.214 58.100 -0.435 0.000 1.238 109 Y CB 0.062 37.791 38.460 -1.219 0.000 1.287 109 Y HN 0.103 nan 8.280 nan 0.000 0.524 110 E N 0.455 120.696 120.200 0.069 0.000 2.197 110 E HA 0.156 4.527 4.350 0.034 0.000 0.281 110 E C -1.119 175.724 176.600 0.406 0.000 0.995 110 E CA -0.623 55.955 56.400 0.297 0.000 0.808 110 E CB 0.811 30.744 29.700 0.388 0.000 1.093 110 E HN 0.175 nan 8.360 nan 0.000 0.394 111 H N 4.545 123.769 119.070 0.258 0.000 3.092 111 H HA -0.080 4.497 4.556 0.035 0.000 0.332 111 H C -1.303 174.007 175.328 -0.030 0.000 1.029 111 H CA -0.449 55.662 56.048 0.104 0.000 1.376 111 H CB 0.843 30.659 29.762 0.089 0.000 1.329 111 H HN 0.420 nan 8.280 nan 0.000 0.598 112 P HA -0.228 nan 4.420 nan 0.000 0.216 112 P C 1.262 178.395 177.300 -0.277 0.000 1.153 112 P CA 1.382 63.977 63.100 -0.841 0.000 0.848 112 P CB -0.074 30.531 31.700 -1.825 0.000 0.787 113 Y N 1.722 121.928 120.300 -0.156 0.000 2.151 113 Y HA -0.186 4.384 4.550 0.034 0.000 0.284 113 Y C 2.655 178.554 175.900 -0.001 0.000 1.166 113 Y CA 2.298 60.381 58.100 -0.027 0.000 1.163 113 Y CB -1.159 37.358 38.460 0.096 0.000 0.974 113 Y HN -0.062 nan 8.280 nan 0.000 0.511 114 G N -1.607 107.290 108.800 0.162 0.000 2.404 114 G HA2 -0.302 3.678 3.960 0.034 0.000 0.215 114 G HA3 -0.302 3.678 3.960 0.034 0.000 0.215 114 G C 1.724 176.601 174.900 -0.037 0.000 1.174 114 G CA 1.001 46.140 45.100 0.064 0.000 0.780 114 G HN 0.585 nan 8.290 nan 0.000 0.537 115 H N 1.104 120.086 119.070 -0.145 0.000 2.428 115 H HA 0.117 4.694 4.556 0.035 0.000 0.296 115 H C 2.671 177.865 175.328 -0.223 0.000 1.062 115 H CA 1.120 56.967 56.048 -0.336 0.000 1.350 115 H CB -0.010 29.454 29.762 -0.496 0.000 1.403 115 H HN 0.289 nan 8.280 nan 0.000 0.533 116 A N 1.525 124.201 122.820 -0.239 0.000 1.940 116 A HA -0.202 4.139 4.320 0.034 0.000 0.219 116 A C 2.563 180.227 177.584 0.133 0.000 1.176 116 A CA 1.631 53.545 52.037 -0.205 0.000 0.631 116 A CB -0.672 18.037 19.000 -0.486 0.000 0.814 116 A HN 0.452 nan 8.150 nan 0.000 0.446 117 R N -0.759 119.710 120.500 -0.052 0.000 2.090 117 R HA -0.029 4.332 4.340 0.034 0.000 0.228 117 R C 2.425 178.645 176.300 -0.133 0.000 1.110 117 R CA 0.999 57.035 56.100 -0.107 0.000 0.973 117 R CB -0.196 29.958 30.300 -0.243 0.000 0.869 117 R HN 0.513 nan 8.270 nan 0.000 0.440 118 R N -0.201 120.168 120.500 -0.217 0.000 2.083 118 R HA -0.116 4.245 4.340 0.034 0.000 0.237 118 R C 2.320 178.453 176.300 -0.279 0.000 1.137 118 R CA 1.661 57.607 56.100 -0.257 0.000 0.951 118 R CB -0.250 29.853 30.300 -0.328 0.000 0.851 118 R HN 0.229 nan 8.270 nan 0.000 0.434 119 M N 0.364 119.736 119.600 -0.378 0.000 2.080 119 M HA -0.124 4.377 4.480 0.034 0.000 0.260 119 M C 2.304 178.444 176.300 -0.267 0.000 1.068 119 M CA 1.616 56.695 55.300 -0.368 0.000 1.109 119 M CB -1.004 31.325 32.600 -0.452 0.000 1.342 119 M HN 0.041 nan 8.290 nan 0.000 0.405 120 S N 0.323 115.955 115.700 -0.112 0.000 2.359 120 S HA -0.144 4.347 4.470 0.034 0.000 0.224 120 S C 1.987 176.521 174.600 -0.109 0.000 1.035 120 S CA 1.974 60.108 58.200 -0.110 0.000 1.018 120 S CB -0.486 62.810 63.200 0.159 0.000 0.876 120 S HN 0.525 nan 8.310 nan 0.000 0.448 121 T N 2.880 117.400 114.554 -0.058 0.000 2.708 121 T HA -0.002 4.369 4.350 0.034 0.000 0.266 121 T C 1.769 176.435 174.700 -0.057 0.000 1.037 121 T CA 1.062 63.148 62.100 -0.024 0.000 1.146 121 T CB -0.462 68.354 68.868 -0.087 0.000 0.865 121 T HN 0.252 nan 8.240 nan 0.000 0.435 122 L N 0.714 121.860 121.223 -0.128 0.000 2.046 122 L HA -0.119 4.241 4.340 0.034 0.000 0.208 122 L C 2.570 179.364 176.870 -0.127 0.000 1.077 122 L CA 1.440 56.198 54.840 -0.137 0.000 0.747 122 L CB -0.594 41.364 42.059 -0.168 0.000 0.896 122 L HN 0.247 nan 8.230 nan 0.000 0.432 123 D N -0.969 119.321 120.400 -0.185 0.000 2.149 123 D HA -0.219 4.442 4.640 0.034 0.000 0.198 123 D C 2.180 178.371 176.300 -0.182 0.000 0.990 123 D CA 1.251 55.122 54.000 -0.216 0.000 0.839 123 D CB 0.142 40.736 40.800 -0.343 0.000 0.948 123 D HN 0.264 nan 8.370 nan 0.000 0.460 124 H N -0.228 118.771 119.070 -0.118 0.000 2.276 124 H HA -0.004 4.573 4.556 0.035 0.000 0.301 124 H C 2.344 177.619 175.328 -0.090 0.000 1.073 124 H CA 0.974 56.959 56.048 -0.104 0.000 1.311 124 H CB -0.502 29.191 29.762 -0.115 0.000 1.379 124 H HN 0.221 nan 8.280 nan 0.000 0.494 125 L N 0.607 121.857 121.223 0.044 0.000 2.131 125 L HA -0.122 4.238 4.340 0.034 0.000 0.210 125 L C 2.335 179.187 176.870 -0.029 0.000 1.092 125 L CA 1.737 56.569 54.840 -0.015 0.000 0.759 125 L CB -0.532 41.494 42.059 -0.055 0.000 0.903 125 L HN 0.369 nan 8.230 nan 0.000 0.435 126 T N -4.502 110.028 114.554 -0.040 0.000 3.107 126 T HA 0.064 4.435 4.350 0.034 0.000 0.249 126 T C 0.790 175.486 174.700 -0.007 0.000 1.096 126 T CA -0.342 61.745 62.100 -0.023 0.000 1.012 126 T CB -0.030 68.836 68.868 -0.003 0.000 0.977 126 T HN 0.217 nan 8.240 nan 0.000 0.527 127 K N 0.801 121.190 120.400 -0.018 0.000 3.096 127 K HA -0.149 4.191 4.320 0.034 0.000 0.266 127 K C 0.839 177.425 176.600 -0.024 0.000 1.043 127 K CA 0.337 56.610 56.287 -0.024 0.000 0.758 127 K CB -1.992 30.490 32.500 -0.029 0.000 1.260 127 K HN 0.955 nan 8.250 nan 0.000 0.481 128 G N 0.162 108.941 108.800 -0.036 0.000 2.137 128 G HA2 -0.320 3.661 3.960 0.034 0.000 0.237 128 G HA3 -0.320 3.661 3.960 0.034 0.000 0.237 128 G C 0.198 175.130 174.900 0.053 0.000 1.002 128 G CA 0.374 45.466 45.100 -0.014 0.000 0.702 128 G HN 0.452 nan 8.290 nan 0.000 0.515 129 R N -0.850 119.681 120.500 0.053 0.000 2.609 129 R HA 0.431 4.791 4.340 0.034 0.000 0.326 129 R C 0.256 176.605 176.300 0.082 0.000 1.090 129 R CA -0.396 55.750 56.100 0.076 0.000 1.072 129 R CB 0.468 30.821 30.300 0.087 0.000 1.330 129 R HN 0.383 nan 8.270 nan 0.000 0.572 130 I N 0.436 121.038 120.570 0.053 0.000 2.498 130 I HA 0.500 4.690 4.170 0.034 0.000 0.301 130 I C -0.801 175.333 176.117 0.029 0.000 0.984 130 I CA -0.708 60.605 61.300 0.023 0.000 1.204 130 I CB 1.592 39.554 38.000 -0.062 0.000 1.362 130 I HN 0.084 nan 8.210 nan 0.000 0.471 131 A N 5.897 128.706 122.820 -0.019 0.000 2.515 131 A HA 0.678 5.019 4.320 0.034 0.000 0.298 131 A C -2.215 175.353 177.584 -0.028 0.000 1.059 131 A CA -0.474 51.519 52.037 -0.074 0.000 0.698 131 A CB 0.947 19.761 19.000 -0.310 0.000 1.289 131 A HN 0.720 nan 8.150 nan 0.000 0.404 132 W N 2.636 123.836 121.300 -0.168 0.000 2.619 132 W HA 0.561 5.244 4.660 0.037 0.000 0.327 132 W C -0.984 175.551 176.519 0.026 0.000 1.027 132 W CA -1.412 55.917 57.345 -0.026 0.000 1.233 132 W CB 1.345 30.882 29.460 0.127 0.000 1.370 132 W HN 0.651 nan 8.180 nan 0.000 0.453 133 N N 5.178 123.985 118.700 0.180 0.000 2.482 133 N HA 0.229 4.989 4.740 0.034 0.000 0.242 133 N C -0.983 174.423 175.510 -0.174 0.000 1.100 133 N CA -0.097 52.990 53.050 0.061 0.000 0.946 133 N CB 0.611 39.257 38.487 0.264 0.000 1.227 133 N HN 0.147 nan 8.380 nan 0.000 0.508 134 V N 3.169 122.688 119.914 -0.658 0.000 2.673 134 V HA 0.155 4.296 4.120 0.034 0.000 0.303 134 V C 0.424 176.334 176.094 -0.307 0.000 1.046 134 V CA -0.020 61.785 62.300 -0.824 0.000 1.126 134 V CB 0.814 32.155 31.823 -0.803 0.000 0.934 134 V HN 0.386 nan 8.190 nan 0.000 0.487 135 V N 3.963 123.719 119.914 -0.264 0.000 2.969 135 V HA 0.601 4.741 4.120 0.034 0.000 0.304 135 V C -0.137 175.708 176.094 -0.415 0.000 1.192 135 V CA -0.284 61.867 62.300 -0.248 0.000 0.962 135 V CB 3.056 34.850 31.823 -0.048 0.000 1.045 135 V HN 1.064 nan 8.190 nan 0.000 0.428 136 T N 1.831 116.077 114.554 -0.514 0.000 2.859 136 T HA 0.743 5.114 4.350 0.034 0.000 0.281 136 T C -0.050 174.446 174.700 -0.340 0.000 1.005 136 T CA -0.492 61.248 62.100 -0.601 0.000 1.025 136 T CB 1.557 69.882 68.868 -0.906 0.000 0.977 136 T HN 0.590 nan 8.240 nan 0.000 0.458 137 S N 1.420 116.926 115.700 -0.324 0.000 2.730 137 S HA 0.474 4.965 4.470 0.034 0.000 0.284 137 S C 0.703 175.277 174.600 -0.043 0.000 1.153 137 S CA -0.869 57.236 58.200 -0.159 0.000 0.995 137 S CB 0.751 63.897 63.200 -0.091 0.000 1.058 137 S HN 0.989 nan 8.310 nan 0.000 0.552 138 H N -0.346 118.715 119.070 -0.015 0.000 2.534 138 H HA 0.343 4.921 4.556 0.037 0.000 0.201 138 H C -0.051 175.273 175.328 -0.007 0.000 1.042 138 H CA -0.474 55.571 56.048 -0.004 0.000 1.315 138 H CB -1.020 28.745 29.762 0.005 0.000 1.268 138 H HN 0.372 nan 8.280 nan 0.000 0.474 139 L N 4.005 125.063 121.223 -0.275 0.000 3.458 139 L HA -0.141 4.219 4.340 0.034 0.000 0.379 139 L C -1.550 175.267 176.870 -0.089 0.000 0.997 139 L CA -0.547 54.169 54.840 -0.208 0.000 0.823 139 L CB -0.418 41.386 42.059 -0.425 0.000 1.312 139 L HN 0.251 nan 8.230 nan 0.000 0.660 140 P HA -0.267 nan 4.420 nan 0.000 0.216 140 P C 1.734 179.027 177.300 -0.011 0.000 1.154 140 P CA 1.742 64.842 63.100 0.001 0.000 0.865 140 P CB 0.103 31.805 31.700 0.004 0.000 0.789 141 S N -0.229 115.447 115.700 -0.040 0.000 2.372 141 S HA -0.290 4.201 4.470 0.034 0.000 0.227 141 S C 2.094 176.656 174.600 -0.063 0.000 1.044 141 S CA 1.802 59.974 58.200 -0.048 0.000 1.050 141 S CB -1.549 61.616 63.200 -0.058 0.000 0.901 141 S HN 0.166 nan 8.310 nan 0.000 0.447 142 A N 2.589 125.350 122.820 -0.099 0.000 1.873 142 A HA -0.204 4.137 4.320 0.034 0.000 0.218 142 A C 2.051 179.516 177.584 -0.199 0.000 1.193 142 A CA 1.961 53.870 52.037 -0.213 0.000 0.629 142 A CB -1.238 17.523 19.000 -0.400 0.000 0.826 142 A HN 0.687 nan 8.150 nan 0.000 0.447 143 D N -0.717 119.681 120.400 -0.003 0.000 2.104 143 D HA -0.188 4.472 4.640 0.034 0.000 0.194 143 D C 1.921 178.293 176.300 0.119 0.000 0.994 143 D CA 1.825 55.938 54.000 0.189 0.000 0.830 143 D CB -0.236 40.674 40.800 0.184 0.000 0.959 143 D HN 0.618 nan 8.370 nan 0.000 0.452 144 K N 0.482 120.913 120.400 0.051 0.000 2.155 144 K HA -0.055 4.285 4.320 0.034 0.000 0.203 144 K C 1.718 178.316 176.600 -0.003 0.000 1.052 144 K CA 0.644 56.947 56.287 0.028 0.000 0.948 144 K CB 0.241 32.745 32.500 0.006 0.000 0.728 144 K HN -0.068 nan 8.250 nan 0.000 0.448 145 N N -0.182 118.492 118.700 -0.044 0.000 2.409 145 N HA -0.065 4.696 4.740 0.034 0.000 0.179 145 N C 0.508 175.871 175.510 -0.244 0.000 1.032 145 N CA 0.836 53.789 53.050 -0.161 0.000 0.898 145 N CB 0.130 38.465 38.487 -0.253 0.000 0.971 145 N HN 0.140 nan 8.380 nan 0.000 0.441 146 F N 0.203 120.074 119.950 -0.133 0.000 2.660 146 F HA 0.287 4.835 4.527 0.035 0.000 0.302 146 F C 1.470 177.279 175.800 0.015 0.000 1.103 146 F CA -0.232 57.729 58.000 -0.065 0.000 1.340 146 F CB -0.043 38.910 39.000 -0.079 0.000 1.048 146 F HN -0.060 nan 8.300 nan 0.000 0.551 147 G N 1.510 110.387 108.800 0.129 0.000 2.273 147 G HA2 -0.322 3.658 3.960 0.034 0.000 0.280 147 G HA3 -0.322 3.658 3.960 0.034 0.000 0.280 147 G C -0.035 174.945 174.900 0.134 0.000 1.047 147 G CA -0.285 44.878 45.100 0.104 0.000 0.869 147 G HN 0.177 nan 8.290 nan 0.000 0.502 148 I N 0.994 121.661 120.570 0.163 0.000 2.436 148 I HA 0.186 4.376 4.170 0.034 0.000 0.289 148 I C 1.862 178.038 176.117 0.098 0.000 1.083 148 I CA -0.605 60.784 61.300 0.149 0.000 1.372 148 I CB 0.986 39.095 38.000 0.181 0.000 1.408 148 I HN 0.277 nan 8.210 nan 0.000 0.516 149 K N 6.348 126.798 120.400 0.082 0.000 1.967 149 K HA -0.111 4.230 4.320 0.034 0.000 0.212 149 K C 0.255 176.887 176.600 0.053 0.000 1.044 149 K CA 1.239 57.562 56.287 0.060 0.000 0.942 149 K CB -0.798 31.734 32.500 0.053 0.000 0.726 149 K HN 0.411 nan 8.250 nan 0.000 0.440 150 K N 1.732 122.164 120.400 0.053 0.000 2.267 150 K HA 0.354 4.695 4.320 0.034 0.000 0.282 150 K C -0.599 176.029 176.600 0.047 0.000 1.078 150 K CA -0.346 55.969 56.287 0.047 0.000 0.903 150 K CB 0.421 32.948 32.500 0.045 0.000 1.111 150 K HN -0.065 nan 8.250 nan 0.000 0.475 151 I N 4.414 125.010 120.570 0.044 0.000 2.436 151 I HA 0.069 4.259 4.170 0.034 0.000 0.289 151 I C 0.091 176.226 176.117 0.029 0.000 1.083 151 I CA -0.079 61.245 61.300 0.040 0.000 1.372 151 I CB -0.087 37.939 38.000 0.044 0.000 1.408 151 I HN 0.533 nan 8.210 nan 0.000 0.516 152 L N 5.811 127.038 121.223 0.007 0.000 2.436 152 L HA 0.255 4.616 4.340 0.034 0.000 0.265 152 L C 0.825 177.699 176.870 0.008 0.000 1.168 152 L CA -0.688 54.153 54.840 0.001 0.000 0.815 152 L CB 0.313 42.342 42.059 -0.049 0.000 1.109 152 L HN 0.491 nan 8.230 nan 0.000 0.462 153 E N 0.038 120.256 120.200 0.030 0.000 2.349 153 E HA -0.010 4.360 4.350 0.034 0.000 0.262 153 E C 0.557 177.200 176.600 0.071 0.000 1.088 153 E CA -0.222 56.217 56.400 0.065 0.000 0.899 153 E CB 0.819 30.568 29.700 0.082 0.000 1.044 153 E HN 0.519 nan 8.360 nan 0.000 0.420 154 H N 2.372 121.466 119.070 0.041 0.000 2.267 154 H HA -0.231 4.345 4.556 0.034 0.000 0.291 154 H C 0.974 176.386 175.328 0.141 0.000 1.094 154 H CA 2.894 58.985 56.048 0.073 0.000 1.227 154 H CB 0.190 30.007 29.762 0.091 0.000 1.351 154 H HN 0.494 nan 8.280 nan 0.000 0.483 155 D N -0.664 119.758 120.400 0.036 0.000 2.084 155 D HA -0.124 4.536 4.640 0.034 0.000 0.196 155 D C 2.224 178.550 176.300 0.043 0.000 0.985 155 D CA 1.428 55.448 54.000 0.033 0.000 0.826 155 D CB -0.325 40.553 40.800 0.130 0.000 0.978 155 D HN 0.661 nan 8.370 nan 0.000 0.456 156 E N 0.510 120.736 120.200 0.044 0.000 2.273 156 E HA -0.225 4.145 4.350 0.034 0.000 0.198 156 E C 1.803 178.356 176.600 -0.079 0.000 1.002 156 E CA 0.894 57.316 56.400 0.037 0.000 0.828 156 E CB 0.153 29.892 29.700 0.064 0.000 0.747 156 E HN 0.175 nan 8.360 nan 0.000 0.491 157 R N -0.916 119.489 120.500 -0.159 0.000 2.090 157 R HA -0.112 4.248 4.340 0.034 0.000 0.228 157 R C 1.851 177.900 176.300 -0.417 0.000 1.110 157 R CA 1.384 57.284 56.100 -0.333 0.000 0.973 157 R CB -0.283 29.778 30.300 -0.398 0.000 0.869 157 R HN 0.353 nan 8.270 nan 0.000 0.440 158 Y N 1.027 121.171 120.300 -0.260 0.000 2.439 158 Y HA -0.117 4.457 4.550 0.039 0.000 0.292 158 Y C 1.841 177.731 175.900 -0.016 0.000 1.130 158 Y CA 0.936 58.910 58.100 -0.210 0.000 1.254 158 Y CB 0.146 38.518 38.460 -0.147 0.000 1.000 158 Y HN 0.044 nan 8.280 nan 0.000 0.554 159 D N -0.358 120.100 120.400 0.097 0.000 2.194 159 D HA -0.113 4.547 4.640 0.034 0.000 0.204 159 D C 2.073 178.374 176.300 0.002 0.000 0.964 159 D CA 0.680 54.765 54.000 0.143 0.000 0.846 159 D CB -0.192 40.717 40.800 0.183 0.000 0.962 159 D HN 0.302 nan 8.370 nan 0.000 0.490 160 L N 1.285 122.309 121.223 -0.333 0.000 2.072 160 L HA 0.009 4.370 4.340 0.034 0.000 0.205 160 L C 2.193 178.971 176.870 -0.152 0.000 1.079 160 L CA 1.528 55.958 54.840 -0.683 0.000 0.752 160 L CB -0.670 40.900 42.059 -0.815 0.000 0.906 160 L HN -0.068 nan 8.230 nan 0.000 0.436 161 A N -0.544 122.192 122.820 -0.139 0.000 1.908 161 A HA -0.261 4.080 4.320 0.034 0.000 0.218 161 A C 2.035 179.764 177.584 0.243 0.000 1.181 161 A CA 2.026 54.033 52.037 -0.050 0.000 0.627 161 A CB -0.974 17.794 19.000 -0.388 0.000 0.818 161 A HN 0.553 nan 8.150 nan 0.000 0.445 162 D N -0.684 119.933 120.400 0.363 0.000 2.103 162 D HA -0.183 4.477 4.640 0.034 0.000 0.190 162 D C 1.899 178.350 176.300 0.253 0.000 0.997 162 D CA 1.649 55.869 54.000 0.367 0.000 0.833 162 D CB -0.413 40.610 40.800 0.371 0.000 0.961 162 D HN 0.677 nan 8.370 nan 0.000 0.447 163 E N -0.952 119.416 120.200 0.280 0.000 2.204 163 E HA -0.180 4.191 4.350 0.034 0.000 0.194 163 E C 1.970 178.703 176.600 0.222 0.000 0.989 163 E CA 0.387 56.972 56.400 0.308 0.000 0.824 163 E CB -0.014 29.962 29.700 0.460 0.000 0.756 163 E HN 0.384 nan 8.360 nan 0.000 0.477 164 Y N 0.802 121.183 120.300 0.135 0.000 2.109 164 Y HA -0.203 4.368 4.550 0.035 0.000 0.285 164 Y C 2.105 177.876 175.900 -0.215 0.000 1.131 164 Y CA 1.486 59.565 58.100 -0.034 0.000 1.121 164 Y CB -0.065 38.416 38.460 0.034 0.000 0.987 164 Y HN -0.013 nan 8.280 nan 0.000 0.495 165 L N 0.276 121.540 121.223 0.067 0.000 2.127 165 L HA -0.257 4.104 4.340 0.034 0.000 0.211 165 L C 2.439 178.889 176.870 -0.699 0.000 1.089 165 L CA 1.882 56.509 54.840 -0.354 0.000 0.757 165 L CB -0.731 40.936 42.059 -0.652 0.000 0.899 165 L HN 0.427 nan 8.230 nan 0.000 0.434 166 E N 0.436 120.437 120.200 -0.332 0.000 2.023 166 E HA -0.213 4.158 4.350 0.034 0.000 0.196 166 E C 2.217 178.535 176.600 -0.471 0.000 1.003 166 E CA 1.929 58.190 56.400 -0.231 0.000 0.809 166 E CB 0.076 29.762 29.700 -0.024 0.000 0.755 166 E HN 0.244 nan 8.360 nan 0.000 0.449 167 V N 0.858 120.395 119.914 -0.627 0.000 2.282 167 V HA -0.381 3.759 4.120 0.034 0.000 0.249 167 V C 2.655 178.374 176.094 -0.626 0.000 1.057 167 V CA 1.869 63.729 62.300 -0.734 0.000 1.032 167 V CB -0.708 30.594 31.823 -0.869 0.000 0.645 167 V HN 0.554 nan 8.190 nan 0.000 0.447 168 C N -1.150 117.719 119.300 -0.719 0.000 2.413 168 C HA -0.200 4.281 4.460 0.034 0.000 0.277 168 C C 2.526 177.082 174.990 -0.723 0.000 1.228 168 C CA 1.048 59.418 59.018 -1.079 0.000 1.731 168 C CB -1.159 25.853 27.740 -1.214 0.000 2.042 168 C HN 0.596 nan 8.230 nan 0.000 0.468 169 Y N 1.152 121.316 120.300 -0.226 0.000 2.040 169 Y HA -0.314 4.256 4.550 0.033 0.000 0.275 169 Y C 2.669 178.565 175.900 -0.008 0.000 1.171 169 Y CA 1.509 59.675 58.100 0.110 0.000 1.123 169 Y CB -0.402 38.224 38.460 0.277 0.000 0.963 169 Y HN 0.385 nan 8.280 nan 0.000 0.493 170 K N 0.256 120.604 120.400 -0.087 0.000 2.074 170 K HA -0.226 4.115 4.320 0.034 0.000 0.209 170 K C 1.923 178.502 176.600 -0.035 0.000 1.048 170 K CA 1.729 57.956 56.287 -0.100 0.000 0.926 170 K CB -0.423 31.930 32.500 -0.246 0.000 0.713 170 K HN 0.325 nan 8.250 nan 0.000 0.444 171 L N -0.643 120.446 121.223 -0.223 0.000 2.027 171 L HA -0.161 4.200 4.340 0.034 0.000 0.206 171 L C 2.514 179.227 176.870 -0.261 0.000 1.074 171 L CA 1.007 55.663 54.840 -0.307 0.000 0.745 171 L CB -0.480 41.173 42.059 -0.676 0.000 0.898 171 L HN 0.322 nan 8.230 nan 0.000 0.433 172 W N 0.438 121.595 121.300 -0.239 0.000 2.388 172 W HA -0.086 4.594 4.660 0.033 0.000 0.294 172 W C 2.533 179.057 176.519 0.008 0.000 1.212 172 W CA 0.686 57.937 57.345 -0.156 0.000 1.271 172 W CB -0.468 28.954 29.460 -0.064 0.000 1.126 172 W HN 0.224 nan 8.180 nan 0.000 0.535 173 E N -1.686 118.704 120.200 0.317 0.000 2.307 173 E HA 0.076 4.447 4.350 0.034 0.000 0.195 173 E C 2.264 179.012 176.600 0.246 0.000 0.975 173 E CA 1.023 57.579 56.400 0.259 0.000 0.878 173 E CB -0.214 29.642 29.700 0.261 0.000 0.845 173 E HN 0.260 nan 8.360 nan 0.000 0.488 174 G N 0.308 109.260 108.800 0.254 0.000 2.747 174 G HA2 -0.081 3.899 3.960 0.034 0.000 0.202 174 G HA3 -0.081 3.899 3.960 0.034 0.000 0.202 174 G C 1.568 176.650 174.900 0.304 0.000 1.090 174 G CA 0.432 45.688 45.100 0.261 0.000 0.779 174 G HN 0.201 nan 8.290 nan 0.000 0.535 175 S N -0.289 115.599 115.700 0.313 0.000 2.368 175 S HA -0.095 4.395 4.470 0.034 0.000 0.226 175 S C 0.339 175.161 174.600 0.371 0.000 1.044 175 S CA 1.023 59.450 58.200 0.379 0.000 1.062 175 S CB -0.184 63.320 63.200 0.507 0.000 0.931 175 S HN 0.322 nan 8.310 nan 0.000 0.440 176 W N 2.544 123.929 121.300 0.141 0.000 2.429 176 W HA 0.514 5.194 4.660 0.034 0.000 0.314 176 W C 0.013 176.600 176.519 0.112 0.000 1.062 176 W CA -1.201 56.198 57.345 0.090 0.000 1.211 176 W CB 0.321 29.846 29.460 0.110 0.000 1.305 176 W HN 0.189 nan 8.180 nan 0.000 0.476 177 E N 1.629 121.982 120.200 0.254 0.000 2.408 177 E HA -0.083 4.288 4.350 0.034 0.000 0.259 177 E C 0.567 177.292 176.600 0.209 0.000 1.110 177 E CA -0.130 56.402 56.400 0.220 0.000 0.929 177 E CB 0.880 30.687 29.700 0.178 0.000 0.971 177 E HN 0.382 nan 8.360 nan 0.000 0.438 178 D N 1.141 121.640 120.400 0.166 0.000 2.149 178 D HA -0.172 4.489 4.640 0.034 0.000 0.194 178 D C 0.229 176.603 176.300 0.124 0.000 1.001 178 D CA 1.620 55.704 54.000 0.140 0.000 0.849 178 D CB -0.124 40.746 40.800 0.117 0.000 0.939 178 D HN 0.346 nan 8.370 nan 0.000 0.449 179 N N -0.783 117.983 118.700 0.109 0.000 2.610 179 N HA 0.385 5.146 4.740 0.034 0.000 0.309 179 N C 0.557 176.120 175.510 0.088 0.000 1.536 179 N CA -0.010 53.092 53.050 0.086 0.000 0.954 179 N CB 1.296 39.816 38.487 0.055 0.000 1.310 179 N HN -0.009 nan 8.380 nan 0.000 0.502 180 A N -0.222 122.682 122.820 0.141 0.000 1.858 180 A HA -0.043 4.298 4.320 0.034 0.000 0.216 180 A C 0.922 178.581 177.584 0.125 0.000 1.190 180 A CA 0.922 53.036 52.037 0.127 0.000 0.617 180 A CB -0.243 18.893 19.000 0.227 0.000 0.827 180 A HN 0.191 nan 8.150 nan 0.000 0.443 181 V N 1.794 121.818 119.914 0.184 0.000 2.446 181 V HA 0.135 4.275 4.120 0.034 0.000 0.276 181 V C 1.067 177.133 176.094 -0.045 0.000 1.030 181 V CA 0.880 63.237 62.300 0.094 0.000 1.033 181 V CB 0.410 32.311 31.823 0.130 0.000 0.993 181 V HN 0.568 nan 8.190 nan 0.000 0.477 182 I N 1.460 121.952 120.570 -0.130 0.000 4.323 182 I HA 0.381 4.572 4.170 0.034 0.000 0.328 182 I C 1.034 177.021 176.117 -0.217 0.000 1.310 182 I CA -0.429 60.793 61.300 -0.131 0.000 1.186 182 I CB 0.075 38.033 38.000 -0.069 0.000 1.130 182 I HN 0.535 nan 8.210 nan 0.000 0.411 183 R N 2.660 122.909 120.500 -0.418 0.000 3.322 183 R HA -0.195 4.165 4.340 0.034 0.000 0.253 183 R C -0.405 175.786 176.300 -0.181 0.000 0.987 183 R CA 0.863 56.697 56.100 -0.443 0.000 0.666 183 R CB -2.014 28.030 30.300 -0.426 0.000 1.072 183 R HN 0.536 nan 8.270 nan 0.000 0.447 184 D N 0.957 121.285 120.400 -0.119 0.000 2.435 184 D HA 0.079 4.740 4.640 0.034 0.000 0.230 184 D C 1.185 177.469 176.300 -0.026 0.000 1.215 184 D CA -0.085 53.881 54.000 -0.056 0.000 0.947 184 D CB 0.303 41.080 40.800 -0.038 0.000 1.048 184 D HN 0.344 nan 8.370 nan 0.000 0.512 185 I N 2.181 122.740 120.570 -0.019 0.000 2.286 185 I HA -0.236 3.955 4.170 0.034 0.000 0.248 185 I C 2.163 178.282 176.117 0.004 0.000 1.115 185 I CA 0.613 61.915 61.300 0.003 0.000 1.392 185 I CB -0.017 37.986 38.000 0.004 0.000 1.065 185 I HN 0.335 nan 8.210 nan 0.000 0.418 186 E N 1.770 121.969 120.200 -0.002 0.000 2.070 186 E HA -0.215 4.155 4.350 0.034 0.000 0.197 186 E C 1.403 178.004 176.600 0.002 0.000 1.004 186 E CA 1.558 57.958 56.400 -0.000 0.000 0.805 186 E CB -0.047 29.651 29.700 -0.003 0.000 0.744 186 E HN 0.398 nan 8.360 nan 0.000 0.451 187 N N 0.492 119.193 118.700 0.001 0.000 2.235 187 N HA -0.003 4.758 4.740 0.034 0.000 0.209 187 N C -0.410 175.107 175.510 0.011 0.000 1.122 187 N CA 0.343 53.396 53.050 0.004 0.000 0.845 187 N CB 0.237 38.725 38.487 0.001 0.000 1.004 187 N HN 0.140 nan 8.380 nan 0.000 0.499 188 N N 1.073 119.783 118.700 0.017 0.000 2.714 188 N HA -0.197 4.564 4.740 0.034 0.000 0.253 188 N C -1.384 174.150 175.510 0.041 0.000 1.024 188 N CA 0.477 53.545 53.050 0.031 0.000 0.726 188 N CB -1.386 37.117 38.487 0.027 0.000 0.908 188 N HN 0.351 nan 8.380 nan 0.000 0.542 189 I N 1.370 121.962 120.570 0.035 0.000 2.448 189 I HA 0.109 4.300 4.170 0.034 0.000 0.281 189 I C 0.600 176.742 176.117 0.041 0.000 1.027 189 I CA -0.812 60.512 61.300 0.040 0.000 1.111 189 I CB 0.947 38.953 38.000 0.010 0.000 1.236 189 I HN 0.127 nan 8.210 nan 0.000 0.452 190 Y N 5.054 125.361 120.300 0.011 0.000 2.176 190 Y HA 0.060 4.631 4.550 0.034 0.000 0.291 190 Y C 0.845 176.768 175.900 0.039 0.000 1.122 190 Y CA 1.231 59.345 58.100 0.023 0.000 1.128 190 Y CB 0.645 39.121 38.460 0.027 0.000 1.005 190 Y HN 0.341 nan 8.280 nan 0.000 0.509 191 T N 1.336 116.021 114.554 0.217 0.000 2.840 191 T HA 0.091 4.462 4.350 0.034 0.000 0.287 191 T C -1.532 173.184 174.700 0.027 0.000 0.991 191 T CA -0.790 61.395 62.100 0.142 0.000 0.964 191 T CB 1.139 70.151 68.868 0.241 0.000 0.954 191 T HN 0.030 nan 8.240 nan 0.000 0.438 192 D N 5.114 125.509 120.400 -0.009 0.000 2.402 192 D HA 0.022 4.683 4.640 0.034 0.000 0.268 192 D C -0.855 175.384 176.300 -0.101 0.000 1.294 192 D CA -1.694 52.283 54.000 -0.039 0.000 0.945 192 D CB 1.124 41.907 40.800 -0.028 0.000 1.112 192 D HN 0.182 nan 8.370 nan 0.000 0.517 193 P HA -0.139 nan 4.420 nan 0.000 0.225 193 P C 1.009 178.211 177.300 -0.164 0.000 1.148 193 P CA 0.631 63.641 63.100 -0.150 0.000 0.779 193 P CB 0.123 31.768 31.700 -0.091 0.000 0.780 194 S N -0.621 115.019 115.700 -0.101 0.000 2.561 194 S HA 0.041 4.532 4.470 0.034 0.000 0.225 194 S C 1.384 175.943 174.600 -0.068 0.000 0.977 194 S CA 0.258 58.429 58.200 -0.048 0.000 0.926 194 S CB -0.622 62.580 63.200 0.004 0.000 0.769 194 S HN 0.188 nan 8.310 nan 0.000 0.533 195 K N 0.878 121.145 120.400 -0.221 0.000 2.514 195 K HA 0.386 4.727 4.320 0.034 0.000 0.207 195 K C -1.052 175.106 176.600 -0.735 0.000 1.035 195 K CA -0.119 55.977 56.287 -0.318 0.000 1.113 195 K CB 1.322 33.774 32.500 -0.079 0.000 0.846 195 K HN 0.180 nan 8.250 nan 0.000 0.491 196 V N 2.568 121.916 119.914 -0.943 0.000 2.444 196 V HA 0.293 4.434 4.120 0.034 0.000 0.294 196 V C -0.560 175.028 176.094 -0.843 0.000 1.022 196 V CA -0.821 60.874 62.300 -1.008 0.000 0.850 196 V CB 1.367 32.541 31.823 -1.081 0.000 0.992 196 V HN 0.299 nan 8.190 nan 0.000 0.426 197 H N 2.266 121.241 119.070 -0.159 0.000 2.865 197 H HA 0.541 5.118 4.556 0.034 0.000 0.372 197 H C -0.747 174.589 175.328 0.013 0.000 1.173 197 H CA -0.874 55.145 56.048 -0.048 0.000 1.147 197 H CB 2.013 31.775 29.762 -0.000 0.000 1.805 197 H HN 0.587 nan 8.280 nan 0.000 0.553 198 E N 1.180 121.475 120.200 0.159 0.000 2.366 198 E HA 0.117 4.487 4.350 0.034 0.000 0.266 198 E C 1.241 177.925 176.600 0.140 0.000 1.051 198 E CA -0.285 56.192 56.400 0.128 0.000 0.884 198 E CB 1.454 31.207 29.700 0.088 0.000 1.006 198 E HN 0.583 nan 8.360 nan 0.000 0.417 199 I N -0.890 119.761 120.570 0.135 0.000 3.427 199 I HA 0.066 4.257 4.170 0.034 0.000 0.288 199 I C -0.272 175.910 176.117 0.108 0.000 1.249 199 I CA -0.218 61.154 61.300 0.120 0.000 1.421 199 I CB -0.341 37.717 38.000 0.096 0.000 1.086 199 I HN 0.439 nan 8.210 nan 0.000 0.448 200 N N 1.653 120.411 118.700 0.097 0.000 2.708 200 N HA -0.304 4.456 4.740 0.034 0.000 0.251 200 N C 0.140 175.698 175.510 0.080 0.000 1.017 200 N CA 0.884 53.979 53.050 0.075 0.000 0.742 200 N CB -1.813 36.706 38.487 0.053 0.000 0.943 200 N HN 0.750 nan 8.380 nan 0.000 0.539 201 H N 0.161 119.244 119.070 0.022 0.000 2.683 201 H HA 0.497 5.073 4.556 0.034 0.000 0.339 201 H C -0.263 175.092 175.328 0.045 0.000 1.081 201 H CA 0.324 56.384 56.048 0.020 0.000 1.432 201 H CB 0.940 30.696 29.762 -0.010 0.000 1.462 201 H HN 0.097 nan 8.280 nan 0.000 0.557 202 S N 3.806 119.123 115.700 -0.639 0.000 2.446 202 S HA 0.500 4.990 4.470 0.034 0.000 0.230 202 S C -0.444 173.907 174.600 -0.415 0.000 1.051 202 S CA -0.056 57.922 58.200 -0.370 0.000 1.113 202 S CB -0.085 63.027 63.200 -0.147 0.000 1.184 202 S HN 1.081 nan 8.310 nan 0.000 0.435 203 G N 2.412 111.009 108.800 -0.338 0.000 3.262 203 G HA2 0.392 4.373 3.960 0.034 0.000 0.229 203 G HA3 0.392 4.373 3.960 0.034 0.000 0.229 203 G C 0.317 175.162 174.900 -0.091 0.000 1.280 203 G CA -0.511 44.508 45.100 -0.133 0.000 0.951 203 G HN 0.566 nan 8.290 nan 0.000 0.589 204 K N -1.391 118.935 120.400 -0.125 0.000 2.057 204 K HA -0.012 4.329 4.320 0.034 0.000 0.206 204 K C 1.792 178.076 176.600 -0.527 0.000 1.050 204 K CA 1.500 57.567 56.287 -0.367 0.000 0.935 204 K CB -0.193 31.976 32.500 -0.553 0.000 0.715 204 K HN 0.521 nan 8.250 nan 0.000 0.439 205 Y N -1.389 118.791 120.300 -0.200 0.000 2.522 205 Y HA 0.237 4.807 4.550 0.034 0.000 0.277 205 Y C 0.296 175.788 175.900 -0.680 0.000 1.104 205 Y CA -0.212 57.577 58.100 -0.518 0.000 1.260 205 Y CB 0.471 38.450 38.460 -0.801 0.000 1.151 205 Y HN -0.154 nan 8.280 nan 0.000 0.539 206 F N -0.145 119.950 119.950 0.241 0.000 2.561 206 F HA 0.520 5.067 4.527 0.034 0.000 0.321 206 F C -0.365 175.553 175.800 0.197 0.000 1.065 206 F CA -1.269 56.854 58.000 0.204 0.000 0.934 206 F CB 1.881 40.954 39.000 0.120 0.000 1.215 206 F HN -0.378 nan 8.300 nan 0.000 0.471 207 E N 1.964 122.400 120.200 0.394 0.000 2.518 207 E HA 0.493 4.864 4.350 0.034 0.000 0.240 207 E C -1.901 174.826 176.600 0.211 0.000 0.996 207 E CA -0.293 56.234 56.400 0.211 0.000 0.768 207 E CB 1.296 31.066 29.700 0.116 0.000 1.329 207 E HN 0.360 nan 8.360 nan 0.000 0.408 208 V N 7.284 127.336 119.914 0.230 0.000 2.409 208 V HA 0.331 4.472 4.120 0.034 0.000 0.290 208 V C -1.888 174.263 176.094 0.096 0.000 1.017 208 V CA -1.610 60.771 62.300 0.135 0.000 0.841 208 V CB 1.682 33.585 31.823 0.132 0.000 1.003 208 V HN 0.549 nan 8.190 nan 0.000 0.426 209 P HA 0.103 nan 4.420 nan 0.000 0.216 209 P C 0.938 178.281 177.300 0.072 0.000 1.153 209 P CA 1.765 64.886 63.100 0.035 0.000 0.844 209 P CB 0.182 31.879 31.700 -0.006 0.000 0.787 210 G N -0.605 108.244 108.800 0.082 0.000 2.681 210 G HA2 -0.114 3.867 3.960 0.034 0.000 0.220 210 G HA3 -0.114 3.867 3.960 0.034 0.000 0.220 210 G C -2.661 172.343 174.900 0.173 0.000 1.353 210 G CA -0.326 44.903 45.100 0.215 0.000 0.872 210 G HN 0.170 nan 8.290 nan 0.000 0.557 211 P HA 0.350 nan 4.420 nan 0.000 0.282 211 P C -0.331 177.249 177.300 0.466 0.000 1.287 211 P CA -0.382 62.894 63.100 0.293 0.000 0.792 211 P CB 0.604 32.403 31.700 0.166 0.000 1.163 212 H N -0.578 118.729 119.070 0.395 0.000 2.790 212 H HA 0.105 4.682 4.556 0.035 0.000 0.358 212 H C 0.938 176.458 175.328 0.321 0.000 1.103 212 H CA 0.339 56.526 56.048 0.232 0.000 1.426 212 H CB -0.043 29.810 29.762 0.151 0.000 1.424 212 H HN 0.191 nan 8.280 nan 0.000 0.599 213 L N 2.496 123.518 121.223 -0.335 0.000 2.558 213 L HA 0.114 4.475 4.340 0.034 0.000 0.225 213 L C 0.155 176.756 176.870 -0.448 0.000 1.128 213 L CA 0.155 54.860 54.840 -0.226 0.000 0.868 213 L CB 0.054 41.960 42.059 -0.254 0.000 1.006 213 L HN 0.431 nan 8.230 nan 0.000 0.454 214 C N -0.165 118.575 119.300 -0.934 0.000 2.529 214 C HA 0.407 4.888 4.460 0.034 0.000 0.329 214 C C 0.494 174.761 174.990 -1.205 0.000 1.194 214 C CA -1.277 57.257 59.018 -0.807 0.000 1.779 214 C CB 1.395 28.824 27.740 -0.519 0.000 2.322 214 C HN 0.383 nan 8.230 nan 0.000 0.500 215 E N 1.427 121.043 120.200 -0.973 0.000 2.349 215 E HA 0.390 4.761 4.350 0.034 0.000 0.262 215 E C -2.751 173.708 176.600 -0.234 0.000 1.088 215 E CA -1.447 54.397 56.400 -0.927 0.000 0.899 215 E CB -0.035 29.426 29.700 -0.400 0.000 1.044 215 E HN 0.337 nan 8.360 nan 0.000 0.420 216 P HA -0.081 nan 4.420 nan 0.000 0.260 216 P C -0.850 176.448 177.300 -0.003 0.000 1.172 216 P CA 0.509 63.627 63.100 0.031 0.000 0.760 216 P CB 0.550 32.318 31.700 0.113 0.000 0.773 217 S N 3.882 119.457 115.700 -0.209 0.000 2.718 217 S HA 0.515 5.005 4.470 0.034 0.000 0.300 217 S C -1.847 172.599 174.600 -0.256 0.000 1.117 217 S CA -1.697 56.223 58.200 -0.466 0.000 1.002 217 S CB 0.952 63.538 63.200 -1.024 0.000 1.092 217 S HN 0.138 nan 8.310 nan 0.000 0.542 218 P HA -0.223 nan 4.420 nan 0.000 0.221 218 P C 1.044 178.257 177.300 -0.146 0.000 1.160 218 P CA 1.909 64.895 63.100 -0.190 0.000 0.933 218 P CB 0.004 31.622 31.700 -0.137 0.000 0.793 219 Q N -3.082 116.649 119.800 -0.115 0.000 2.319 219 Q HA 0.205 4.566 4.340 0.034 0.000 0.209 219 Q C 1.091 177.033 176.000 -0.096 0.000 0.884 219 Q CA -0.219 55.558 55.803 -0.042 0.000 0.938 219 Q CB 0.509 29.220 28.738 -0.044 0.000 1.098 219 Q HN 0.056 nan 8.270 nan 0.000 0.517 220 R N -0.644 119.752 120.500 -0.173 0.000 1.206 220 R HA -0.176 4.185 4.340 0.034 0.000 0.020 220 R C -0.174 175.897 176.300 -0.381 0.000 0.960 220 R CA 2.057 58.053 56.100 -0.173 0.000 1.963 220 R CB -1.659 28.636 30.300 -0.009 0.000 0.163 220 R HN 0.164 nan 8.270 nan 0.000 0.724 221 T N 3.355 117.740 114.554 -0.283 0.000 2.767 221 T HA 0.435 4.805 4.350 0.034 0.000 0.284 221 T C -2.461 172.012 174.700 -0.379 0.000 0.973 221 T CA -1.161 60.684 62.100 -0.424 0.000 0.996 221 T CB 1.881 70.737 68.868 -0.020 0.000 0.927 221 T HN 0.047 nan 8.240 nan 0.000 0.456 222 P HA 0.114 nan 4.420 nan 0.000 0.271 222 P C -0.320 176.966 177.300 -0.023 0.000 1.233 222 P CA -0.537 62.440 63.100 -0.204 0.000 0.789 222 P CB 0.415 32.022 31.700 -0.154 0.000 0.951 223 V N 2.880 122.833 119.914 0.064 0.000 2.655 223 V HA -0.003 4.138 4.120 0.034 0.000 0.300 223 V C 0.589 176.800 176.094 0.194 0.000 1.044 223 V CA 0.349 62.726 62.300 0.128 0.000 1.095 223 V CB -0.132 31.800 31.823 0.181 0.000 0.952 223 V HN 0.310 nan 8.190 nan 0.000 0.485 224 I N 5.885 126.596 120.570 0.235 0.000 2.297 224 I HA 0.332 4.522 4.170 0.034 0.000 0.291 224 I C -0.036 176.318 176.117 0.394 0.000 1.033 224 I CA -0.229 61.230 61.300 0.265 0.000 1.253 224 I CB 0.062 38.214 38.000 0.252 0.000 1.396 224 I HN 0.528 nan 8.210 nan 0.000 0.476 225 Y N 4.819 125.142 120.300 0.039 0.000 2.352 225 Y HA 0.417 4.988 4.550 0.035 0.000 0.326 225 Y C 0.674 176.624 175.900 0.083 0.000 1.166 225 Y CA -0.712 57.420 58.100 0.053 0.000 1.182 225 Y CB 1.722 40.081 38.460 -0.168 0.000 1.216 225 Y HN 0.444 nan 8.280 nan 0.000 0.474 226 Q N 1.171 121.154 119.800 0.307 0.000 2.309 226 Q HA 0.518 4.878 4.340 0.034 0.000 0.273 226 Q C -1.072 175.114 176.000 0.311 0.000 1.040 226 Q CA -0.308 55.664 55.803 0.281 0.000 0.834 226 Q CB 2.249 31.166 28.738 0.298 0.000 1.345 226 Q HN 0.857 nan 8.270 nan 0.000 0.414 227 A N 1.575 124.561 122.820 0.277 0.000 2.653 227 A HA 0.392 4.732 4.320 0.034 0.000 0.248 227 A C 0.686 178.389 177.584 0.199 0.000 1.211 227 A CA 0.472 52.668 52.037 0.266 0.000 0.991 227 A CB 0.479 19.657 19.000 0.296 0.000 1.252 227 A HN 0.608 nan 8.150 nan 0.000 0.593 228 G N 0.240 109.163 108.800 0.206 0.000 2.254 228 G HA2 0.373 4.354 3.960 0.034 0.000 0.253 228 G HA3 0.373 4.354 3.960 0.034 0.000 0.253 228 G C 0.451 175.409 174.900 0.098 0.000 1.246 228 G CA -0.004 45.219 45.100 0.204 0.000 0.946 228 G HN 0.109 nan 8.290 nan 0.000 0.474 229 M N 2.296 121.956 119.600 0.101 0.000 2.383 229 M HA 0.102 4.603 4.480 0.034 0.000 0.247 229 M C 1.540 177.877 176.300 0.061 0.000 1.117 229 M CA -0.145 55.152 55.300 -0.006 0.000 0.995 229 M CB -0.436 32.198 32.600 0.056 0.000 1.480 229 M HN 0.613 nan 8.290 nan 0.000 0.485 230 S N -0.454 115.309 115.700 0.105 0.000 2.641 230 S HA 0.205 4.696 4.470 0.034 0.000 0.261 230 S C 1.108 175.758 174.600 0.083 0.000 1.257 230 S CA -0.437 57.834 58.200 0.119 0.000 0.983 230 S CB 1.329 64.645 63.200 0.194 0.000 0.990 230 S HN 0.342 nan 8.310 nan 0.000 0.572 231 E N 0.393 120.657 120.200 0.106 0.000 2.017 231 E HA -0.171 4.200 4.350 0.034 0.000 0.193 231 E C 2.253 178.862 176.600 0.015 0.000 0.997 231 E CA 1.086 57.539 56.400 0.088 0.000 0.804 231 E CB -0.236 29.528 29.700 0.106 0.000 0.757 231 E HN 0.603 nan 8.360 nan 0.000 0.448 232 R N 0.765 121.262 120.500 -0.006 0.000 2.117 232 R HA -0.132 4.229 4.340 0.034 0.000 0.243 232 R C 2.159 178.164 176.300 -0.492 0.000 1.143 232 R CA 1.794 57.788 56.100 -0.177 0.000 0.968 232 R CB -1.029 29.159 30.300 -0.186 0.000 0.863 232 R HN 0.255 nan 8.270 nan 0.000 0.444 233 G N -0.173 108.313 108.800 -0.523 0.000 2.446 233 G HA2 -0.276 3.705 3.960 0.034 0.000 0.217 233 G HA3 -0.276 3.705 3.960 0.034 0.000 0.217 233 G C 1.432 176.253 174.900 -0.131 0.000 1.168 233 G CA 0.828 45.619 45.100 -0.516 0.000 0.771 233 G HN 0.352 nan 8.290 nan 0.000 0.551 234 R N -0.120 120.343 120.500 -0.060 0.000 2.148 234 R HA 0.008 4.368 4.340 0.034 0.000 0.227 234 R C 2.393 178.710 176.300 0.027 0.000 1.103 234 R CA 1.154 57.249 56.100 -0.007 0.000 0.983 234 R CB -0.099 30.196 30.300 -0.008 0.000 0.874 234 R HN 0.364 nan 8.270 nan 0.000 0.451 235 E N 0.191 120.404 120.200 0.022 0.000 2.208 235 E HA -0.136 4.235 4.350 0.034 0.000 0.193 235 E C 1.328 177.956 176.600 0.048 0.000 0.988 235 E CA 0.798 57.239 56.400 0.068 0.000 0.828 235 E CB -0.112 29.642 29.700 0.090 0.000 0.763 235 E HN 0.231 nan 8.360 nan 0.000 0.478 236 F N 0.357 120.258 119.950 -0.082 0.000 2.128 236 F HA -0.002 4.544 4.527 0.032 0.000 0.295 236 F C 2.033 177.859 175.800 0.044 0.000 1.100 236 F CA 1.405 59.422 58.000 0.028 0.000 1.260 236 F CB -0.598 38.462 39.000 0.100 0.000 1.009 236 F HN 0.114 nan 8.300 nan 0.000 0.476 237 A N 0.719 123.672 122.820 0.220 0.000 1.859 237 A HA -0.211 4.130 4.320 0.034 0.000 0.217 237 A C 2.422 180.001 177.584 -0.007 0.000 1.198 237 A CA 2.330 54.451 52.037 0.140 0.000 0.629 237 A CB -1.728 17.342 19.000 0.117 0.000 0.830 237 A HN 0.512 nan 8.150 nan 0.000 0.446 238 A N -0.677 122.127 122.820 -0.027 0.000 1.986 238 A HA -0.239 4.101 4.320 0.034 0.000 0.220 238 A C 2.145 179.593 177.584 -0.228 0.000 1.171 238 A CA 2.307 54.316 52.037 -0.046 0.000 0.640 238 A CB -0.440 18.594 19.000 0.057 0.000 0.811 238 A HN 0.624 nan 8.150 nan 0.000 0.451 239 K N -2.255 117.835 120.400 -0.516 0.000 2.098 239 K HA -0.083 4.258 4.320 0.034 0.000 0.203 239 K C 1.750 177.800 176.600 -0.917 0.000 1.051 239 K CA 1.208 56.856 56.287 -1.064 0.000 0.957 239 K CB -0.092 31.526 32.500 -1.470 0.000 0.738 239 K HN 0.663 nan 8.250 nan 0.000 0.447 240 H N -0.816 117.982 119.070 -0.453 0.000 2.501 240 H HA 0.264 4.840 4.556 0.034 0.000 0.281 240 H C 0.291 175.652 175.328 0.054 0.000 0.988 240 H CA 0.396 56.312 56.048 -0.221 0.000 1.232 240 H CB 0.092 29.652 29.762 -0.335 0.000 1.455 240 H HN 0.153 nan 8.280 nan 0.000 0.501 241 A N 1.629 124.544 122.820 0.158 0.000 2.498 241 A HA 0.027 4.368 4.320 0.034 0.000 0.239 241 A C 0.869 178.566 177.584 0.189 0.000 1.068 241 A CA 0.163 52.318 52.037 0.196 0.000 0.766 241 A CB 0.446 19.551 19.000 0.176 0.000 1.003 241 A HN 0.466 nan 8.150 nan 0.000 0.497 242 E N 0.213 120.548 120.200 0.225 0.000 2.330 242 E HA 0.105 4.476 4.350 0.034 0.000 0.200 242 E C -0.587 176.180 176.600 0.278 0.000 0.922 242 E CA 0.349 56.914 56.400 0.274 0.000 0.935 242 E CB 0.579 30.438 29.700 0.265 0.000 0.917 242 E HN 0.608 nan 8.360 nan 0.000 0.491 243 C N 1.774 121.163 119.300 0.149 0.000 2.381 243 C HA 0.494 4.975 4.460 0.034 0.000 0.328 243 C C -0.217 174.732 174.990 -0.068 0.000 1.190 243 C CA -0.867 58.124 59.018 -0.046 0.000 1.369 243 C CB 0.972 28.439 27.740 -0.456 0.000 2.029 243 C HN -0.001 nan 8.230 nan 0.000 0.448 244 V N 3.707 123.595 119.914 -0.043 0.000 2.417 244 V HA 0.475 4.616 4.120 0.034 0.000 0.291 244 V C -0.641 175.397 176.094 -0.094 0.000 1.024 244 V CA -0.342 61.977 62.300 0.031 0.000 0.861 244 V CB 1.276 33.122 31.823 0.039 0.000 0.985 244 V HN 0.672 nan 8.190 nan 0.000 0.436 245 F N 5.227 125.171 119.950 -0.011 0.000 2.350 245 F HA 0.506 5.053 4.527 0.033 0.000 0.365 245 F C -0.014 175.767 175.800 -0.032 0.000 1.122 245 F CA -0.736 57.269 58.000 0.009 0.000 1.139 245 F CB 0.879 39.896 39.000 0.029 0.000 1.220 245 F HN 0.191 nan 8.300 nan 0.000 0.499 246 L N 2.673 123.897 121.223 0.001 0.000 2.395 246 L HA 0.509 4.870 4.340 0.034 0.000 0.269 246 L C 0.897 177.670 176.870 -0.162 0.000 1.133 246 L CA -0.442 54.344 54.840 -0.090 0.000 0.812 246 L CB 0.578 42.636 42.059 -0.002 0.000 1.125 246 L HN 0.624 nan 8.230 nan 0.000 0.452 247 G N -0.158 108.401 108.800 -0.402 0.000 2.476 247 G HA2 0.626 4.607 3.960 0.034 0.000 0.286 247 G HA3 0.626 4.607 3.960 0.034 0.000 0.286 247 G C -0.235 174.117 174.900 -0.914 0.000 1.177 247 G CA 0.064 44.567 45.100 -0.995 0.000 0.870 247 G HN 0.990 nan 8.290 nan 0.000 0.528 248 G N -0.049 107.952 108.800 -1.333 0.000 2.375 248 G HA2 0.402 4.382 3.960 0.034 0.000 0.663 248 G HA3 0.402 4.382 3.960 0.034 0.000 0.663 248 G C -0.292 174.518 174.900 -0.151 0.000 1.391 248 G CA -0.018 44.752 45.100 -0.549 0.000 0.949 248 G HN 1.196 nan 8.290 nan 0.000 0.646 249 K N -0.731 119.692 120.400 0.038 0.000 2.562 249 K HA 0.358 4.699 4.320 0.034 0.000 0.201 249 K C -0.183 176.487 176.600 0.117 0.000 1.131 249 K CA 0.311 56.666 56.287 0.114 0.000 1.059 249 K CB 0.864 33.451 32.500 0.144 0.000 0.913 249 K HN 0.766 nan 8.250 nan 0.000 0.563 250 D N -0.320 120.134 120.400 0.091 0.000 2.732 250 D HA 0.153 4.814 4.640 0.034 0.000 0.229 250 D C 0.919 177.252 176.300 0.055 0.000 1.152 250 D CA -0.890 53.163 54.000 0.088 0.000 0.854 250 D CB 1.824 42.672 40.800 0.081 0.000 1.590 250 D HN -0.223 nan 8.370 nan 0.000 0.468 251 V N 1.806 121.755 119.914 0.059 0.000 2.233 251 V HA -0.396 3.745 4.120 0.034 0.000 0.252 251 V C 2.140 178.228 176.094 -0.010 0.000 1.063 251 V CA 2.612 64.913 62.300 0.001 0.000 1.032 251 V CB -0.824 30.982 31.823 -0.028 0.000 0.645 251 V HN 0.623 nan 8.190 nan 0.000 0.446 252 E N 0.247 120.448 120.200 0.002 0.000 2.035 252 E HA -0.222 4.149 4.350 0.034 0.000 0.204 252 E C 2.240 178.827 176.600 -0.022 0.000 1.025 252 E CA 2.237 58.633 56.400 -0.007 0.000 0.835 252 E CB -1.099 28.595 29.700 -0.011 0.000 0.764 252 E HN 0.661 nan 8.360 nan 0.000 0.457 253 T N 1.337 115.864 114.554 -0.045 0.000 2.607 253 T HA -0.181 4.190 4.350 0.034 0.000 0.267 253 T C 1.971 176.573 174.700 -0.163 0.000 1.049 253 T CA 1.550 63.573 62.100 -0.128 0.000 1.162 253 T CB -0.528 68.317 68.868 -0.039 0.000 0.863 253 T HN 0.046 nan 8.240 nan 0.000 0.424 254 L N 0.665 121.854 121.223 -0.057 0.000 2.012 254 L HA -0.130 4.231 4.340 0.034 0.000 0.210 254 L C 2.756 179.627 176.870 0.001 0.000 1.073 254 L CA 1.481 56.319 54.840 -0.003 0.000 0.748 254 L CB -0.562 41.484 42.059 -0.020 0.000 0.891 254 L HN 0.218 nan 8.230 nan 0.000 0.431 255 K N -0.257 120.134 120.400 -0.015 0.000 2.152 255 K HA -0.242 4.099 4.320 0.034 0.000 0.206 255 K C 2.139 178.749 176.600 0.016 0.000 1.048 255 K CA 1.502 57.781 56.287 -0.013 0.000 0.933 255 K CB -0.119 32.372 32.500 -0.016 0.000 0.721 255 K HN 0.129 nan 8.250 nan 0.000 0.447 256 F N 0.415 120.280 119.950 -0.142 0.000 2.084 256 F HA -0.104 4.436 4.527 0.022 0.000 0.296 256 F C 1.596 177.372 175.800 -0.041 0.000 1.111 256 F CA 1.399 59.309 58.000 -0.150 0.000 1.224 256 F CB -0.453 38.372 39.000 -0.290 0.000 0.991 256 F HN -0.050 nan 8.300 nan 0.000 0.471 257 F N -0.214 119.743 119.950 0.012 0.000 2.075 257 F HA -0.260 4.284 4.527 0.028 0.000 0.297 257 F C 2.379 178.093 175.800 -0.144 0.000 1.113 257 F CA 1.134 59.082 58.000 -0.088 0.000 1.218 257 F CB -0.895 38.120 39.000 0.024 0.000 0.984 257 F HN -0.209 nan 8.300 nan 0.000 0.472 258 V N 0.499 120.469 119.914 0.093 0.000 2.231 258 V HA -0.381 3.760 4.120 0.034 0.000 0.250 258 V C 1.850 177.914 176.094 -0.051 0.000 1.058 258 V CA 2.290 64.587 62.300 -0.004 0.000 1.022 258 V CB -0.649 31.149 31.823 -0.041 0.000 0.640 258 V HN 0.306 nan 8.190 nan 0.000 0.445 259 D N -0.439 119.905 120.400 -0.094 0.000 2.117 259 D HA -0.178 4.482 4.640 0.034 0.000 0.197 259 D C 1.927 178.132 176.300 -0.159 0.000 0.987 259 D CA 1.753 55.678 54.000 -0.125 0.000 0.829 259 D CB -0.477 40.240 40.800 -0.138 0.000 0.961 259 D HN 0.655 nan 8.370 nan 0.000 0.460 260 D N 0.187 120.433 120.400 -0.257 0.000 2.092 260 D HA -0.116 4.544 4.640 0.034 0.000 0.193 260 D C 2.110 178.358 176.300 -0.087 0.000 0.994 260 D CA 0.896 54.754 54.000 -0.236 0.000 0.828 260 D CB -0.108 40.488 40.800 -0.340 0.000 0.963 260 D HN 0.110 nan 8.370 nan 0.000 0.450 261 I N -0.146 120.398 120.570 -0.043 0.000 2.286 261 I HA -0.219 3.972 4.170 0.034 0.000 0.248 261 I C 2.587 178.696 176.117 -0.013 0.000 1.115 261 I CA 0.883 62.176 61.300 -0.011 0.000 1.392 261 I CB -0.234 37.765 38.000 -0.002 0.000 1.065 261 I HN 0.054 nan 8.210 nan 0.000 0.418 262 R N 0.859 121.339 120.500 -0.033 0.000 2.066 262 R HA -0.132 4.228 4.340 0.034 0.000 0.232 262 R C 2.325 178.606 176.300 -0.033 0.000 1.131 262 R CA 1.279 57.359 56.100 -0.032 0.000 0.955 262 R CB -0.195 30.076 30.300 -0.047 0.000 0.851 262 R HN 0.273 nan 8.270 nan 0.000 0.432 263 K N 0.238 120.609 120.400 -0.048 0.000 2.063 263 K HA -0.166 4.175 4.320 0.034 0.000 0.208 263 K C 2.149 178.729 176.600 -0.034 0.000 1.048 263 K CA 1.468 57.725 56.287 -0.048 0.000 0.928 263 K CB -0.085 32.377 32.500 -0.063 0.000 0.713 263 K HN 0.123 nan 8.250 nan 0.000 0.442 264 R N 0.080 120.573 120.500 -0.011 0.000 2.115 264 R HA -0.027 4.334 4.340 0.034 0.000 0.230 264 R C 2.236 178.581 176.300 0.076 0.000 1.111 264 R CA 1.005 57.120 56.100 0.025 0.000 0.976 264 R CB -0.177 30.161 30.300 0.063 0.000 0.870 264 R HN 0.171 nan 8.270 nan 0.000 0.445 265 A N 1.226 124.096 122.820 0.083 0.000 2.066 265 A HA -0.135 4.205 4.320 0.034 0.000 0.218 265 A C 1.727 179.355 177.584 0.073 0.000 1.157 265 A CA 1.061 53.187 52.037 0.149 0.000 0.670 265 A CB -0.123 18.911 19.000 0.056 0.000 0.804 265 A HN 0.166 nan 8.150 nan 0.000 0.453 266 K N 0.027 120.414 120.400 -0.021 0.000 2.103 266 K HA -0.168 4.172 4.320 0.034 0.000 0.207 266 K C 2.038 178.561 176.600 -0.128 0.000 1.048 266 K CA 1.620 57.869 56.287 -0.063 0.000 0.930 266 K CB -0.135 32.323 32.500 -0.069 0.000 0.716 266 K HN 0.486 nan 8.250 nan 0.000 0.444 267 K N 0.155 120.405 120.400 -0.250 0.000 2.218 267 K HA -0.175 4.166 4.320 0.034 0.000 0.205 267 K C 0.746 177.017 176.600 -0.549 0.000 1.046 267 K CA 1.453 57.458 56.287 -0.471 0.000 0.933 267 K CB 0.052 32.100 32.500 -0.753 0.000 0.728 267 K HN 0.262 nan 8.250 nan 0.000 0.454 268 Y N -0.719 119.529 120.300 -0.086 0.000 2.524 268 Y HA 0.253 4.823 4.550 0.033 0.000 0.266 268 Y C 1.111 176.949 175.900 -0.103 0.000 1.180 268 Y CA -0.033 58.003 58.100 -0.108 0.000 1.244 268 Y CB 0.832 39.197 38.460 -0.158 0.000 1.125 268 Y HN 0.175 nan 8.280 nan 0.000 0.524 269 G N 1.307 110.107 108.800 0.000 0.000 2.258 269 G HA2 -0.307 3.674 3.960 0.034 0.000 0.274 269 G HA3 -0.307 3.674 3.960 0.034 0.000 0.274 269 G C 0.289 175.182 174.900 -0.011 0.000 1.021 269 G CA -0.141 44.949 45.100 -0.017 0.000 0.798 269 G HN 0.308 nan 8.290 nan 0.000 0.507 270 R N -0.284 120.217 120.500 0.002 0.000 2.459 270 R HA 0.272 4.632 4.340 0.034 0.000 0.281 270 R C 0.038 176.309 176.300 -0.048 0.000 1.050 270 R CA -0.827 55.265 56.100 -0.013 0.000 1.055 270 R CB 0.592 30.879 30.300 -0.021 0.000 1.045 270 R HN 0.206 nan 8.270 nan 0.000 0.495 271 N N 2.673 121.313 118.700 -0.099 0.000 2.422 271 N HA 0.106 4.867 4.740 0.034 0.000 0.264 271 N C -1.930 173.460 175.510 -0.200 0.000 1.063 271 N CA -2.050 50.851 53.050 -0.247 0.000 0.959 271 N CB 1.329 39.447 38.487 -0.616 0.000 1.087 271 N HN 0.195 nan 8.380 nan 0.000 0.483 272 P HA -0.099 nan 4.420 nan 0.000 0.217 272 P C 0.280 177.551 177.300 -0.049 0.000 1.148 272 P CA 1.072 64.131 63.100 -0.068 0.000 0.828 272 P CB 0.334 31.994 31.700 -0.065 0.000 0.783 273 D N -1.997 118.336 120.400 -0.112 0.000 2.264 273 D HA -0.136 4.525 4.640 0.034 0.000 0.208 273 D C 0.920 177.329 176.300 0.183 0.000 0.966 273 D CA 1.079 55.062 54.000 -0.028 0.000 0.864 273 D CB -0.520 40.233 40.800 -0.080 0.000 0.933 273 D HN 0.355 nan 8.370 nan 0.000 0.499 274 H N -0.193 118.950 119.070 0.122 0.000 2.607 274 H HA 0.307 4.884 4.556 0.035 0.000 0.288 274 H C 0.189 175.669 175.328 0.253 0.000 1.058 274 H CA 0.024 56.163 56.048 0.152 0.000 1.178 274 H CB -0.301 29.414 29.762 -0.079 0.000 1.340 274 H HN 0.163 nan 8.280 nan 0.000 0.591 275 I N 1.286 122.060 120.570 0.339 0.000 2.500 275 I HA 0.159 4.350 4.170 0.034 0.000 0.286 275 I C -0.480 175.707 176.117 0.117 0.000 1.063 275 I CA -0.952 60.484 61.300 0.227 0.000 1.062 275 I CB 1.807 39.868 38.000 0.103 0.000 1.223 275 I HN -0.285 nan 8.210 nan 0.000 0.435 276 K N 7.007 127.457 120.400 0.083 0.000 2.258 276 K HA 0.515 4.856 4.320 0.034 0.000 0.284 276 K C -0.456 176.072 176.600 -0.120 0.000 1.051 276 K CA -0.510 55.712 56.287 -0.107 0.000 0.923 276 K CB 1.350 33.743 32.500 -0.178 0.000 1.046 276 K HN 0.477 nan 8.250 nan 0.000 0.474 277 M N 3.926 123.360 119.600 -0.276 0.000 2.209 277 M HA 0.373 4.873 4.480 0.034 0.000 0.355 277 M C -0.430 175.545 176.300 -0.541 0.000 1.171 277 M CA -0.390 54.748 55.300 -0.270 0.000 1.069 277 M CB 0.062 32.533 32.600 -0.215 0.000 1.622 277 M HN 0.299 nan 8.290 nan 0.000 0.459 278 F N 1.008 120.648 119.950 -0.518 0.000 2.546 278 F HA 0.771 5.317 4.527 0.033 0.000 0.320 278 F C 0.191 175.734 175.800 -0.428 0.000 1.076 278 F CA -0.873 56.764 58.000 -0.604 0.000 0.928 278 F CB 1.877 40.237 39.000 -1.067 0.000 1.189 278 F HN 0.626 nan 8.300 nan 0.000 0.465 279 A N 0.902 123.576 122.820 -0.244 0.000 2.380 279 A HA 0.810 5.151 4.320 0.034 0.000 0.315 279 A C -0.201 177.446 177.584 0.105 0.000 1.101 279 A CA -0.492 51.479 52.037 -0.111 0.000 0.771 279 A CB 0.997 19.870 19.000 -0.211 0.000 1.287 279 A HN 0.928 nan 8.150 nan 0.000 0.436 280 G N -0.397 108.491 108.800 0.146 0.000 2.476 280 G HA2 0.566 4.547 3.960 0.034 0.000 0.286 280 G HA3 0.566 4.547 3.960 0.034 0.000 0.286 280 G C -0.596 174.437 174.900 0.222 0.000 1.177 280 G CA -0.338 44.842 45.100 0.134 0.000 0.870 280 G HN 1.203 nan 8.290 nan 0.000 0.528 281 I N -0.110 120.482 120.570 0.036 0.000 2.741 281 I HA 0.312 4.503 4.170 0.034 0.000 0.288 281 I C -1.179 174.871 176.117 -0.112 0.000 1.482 281 I CA -0.751 60.611 61.300 0.103 0.000 1.050 281 I CB 1.241 39.331 38.000 0.150 0.000 1.388 281 I HN 0.732 nan 8.210 nan 0.000 0.428 282 C N 7.580 126.865 119.300 -0.025 0.000 2.376 282 C HA 0.882 5.363 4.460 0.034 0.000 0.335 282 C C -0.693 174.258 174.990 -0.065 0.000 1.229 282 C CA -0.055 58.843 59.018 -0.200 0.000 1.867 282 C CB 1.036 28.560 27.740 -0.359 0.000 2.319 282 C HN 0.537 nan 8.230 nan 0.000 0.515 283 V N 6.866 126.745 119.914 -0.059 0.000 2.577 283 V HA 0.493 4.634 4.120 0.034 0.000 0.303 283 V C -0.463 175.710 176.094 0.131 0.000 1.042 283 V CA -0.262 62.085 62.300 0.080 0.000 0.872 283 V CB 1.719 33.661 31.823 0.200 0.000 0.998 283 V HN 0.765 nan 8.190 nan 0.000 0.423 284 I N 5.790 126.452 120.570 0.153 0.000 2.420 284 I HA 0.534 4.725 4.170 0.034 0.000 0.282 284 I C -0.243 175.948 176.117 0.123 0.000 1.019 284 I CA -0.683 60.729 61.300 0.186 0.000 1.130 284 I CB 1.698 39.824 38.000 0.209 0.000 1.262 284 I HN 0.509 nan 8.210 nan 0.000 0.454 285 V N 2.585 122.570 119.914 0.117 0.000 3.096 285 V HA 1.081 5.222 4.120 0.034 0.000 0.319 285 V C 0.129 176.252 176.094 0.049 0.000 1.103 285 V CA -0.561 61.783 62.300 0.073 0.000 1.016 285 V CB 1.698 33.557 31.823 0.059 0.000 1.090 285 V HN 0.761 nan 8.190 nan 0.000 0.449 286 G N 0.186 109.004 108.800 0.030 0.000 2.646 286 G HA2 0.451 4.431 3.960 0.034 0.000 0.291 286 G HA3 0.451 4.431 3.960 0.034 0.000 0.291 286 G C -0.424 174.487 174.900 0.018 0.000 1.445 286 G CA -0.597 44.514 45.100 0.018 0.000 0.814 286 G HN 0.693 nan 8.290 nan 0.000 0.495 287 K N -0.967 119.441 120.400 0.014 0.000 2.148 287 K HA 0.050 4.391 4.320 0.034 0.000 0.204 287 K C 1.230 177.842 176.600 0.019 0.000 1.050 287 K CA 1.602 57.896 56.287 0.012 0.000 0.942 287 K CB 0.001 32.508 32.500 0.010 0.000 0.724 287 K HN 0.647 nan 8.250 nan 0.000 0.446 288 T N -3.426 111.142 114.554 0.025 0.000 2.906 288 T HA 0.148 4.518 4.350 0.034 0.000 0.295 288 T C 0.576 175.316 174.700 0.066 0.000 1.061 288 T CA -0.834 61.293 62.100 0.045 0.000 1.000 288 T CB 1.767 70.656 68.868 0.035 0.000 1.103 288 T HN 0.101 nan 8.240 nan 0.000 0.486 289 H N 1.412 120.476 119.070 -0.010 0.000 2.330 289 H HA -0.165 4.411 4.556 0.034 0.000 0.290 289 H C 1.512 176.833 175.328 -0.012 0.000 1.111 289 H CA 2.886 58.928 56.048 -0.010 0.000 1.226 289 H CB -0.190 29.564 29.762 -0.013 0.000 1.355 289 H HN 0.739 nan 8.280 nan 0.000 0.485 290 D N 0.079 120.432 120.400 -0.079 0.000 2.144 290 D HA -0.126 4.535 4.640 0.034 0.000 0.199 290 D C 2.052 178.277 176.300 -0.125 0.000 0.984 290 D CA 1.227 55.145 54.000 -0.136 0.000 0.834 290 D CB -0.156 40.614 40.800 -0.050 0.000 0.955 290 D HN 0.650 nan 8.370 nan 0.000 0.465 291 E N 0.835 120.991 120.200 -0.074 0.000 2.085 291 E HA -0.161 4.209 4.350 0.034 0.000 0.194 291 E C 2.139 178.689 176.600 -0.083 0.000 0.994 291 E CA 0.978 57.343 56.400 -0.058 0.000 0.801 291 E CB -0.018 29.668 29.700 -0.022 0.000 0.743 291 E HN 0.183 nan 8.360 nan 0.000 0.453 292 A N 1.426 124.188 122.820 -0.097 0.000 1.858 292 A HA -0.203 4.138 4.320 0.034 0.000 0.216 292 A C 2.172 179.665 177.584 -0.151 0.000 1.190 292 A CA 1.414 53.395 52.037 -0.093 0.000 0.617 292 A CB -0.371 18.589 19.000 -0.068 0.000 0.827 292 A HN 0.103 nan 8.150 nan 0.000 0.443 293 M N -0.081 119.376 119.600 -0.239 0.000 2.106 293 M HA -0.195 4.305 4.480 0.034 0.000 0.259 293 M C 1.843 178.041 176.300 -0.171 0.000 1.068 293 M CA 1.682 56.848 55.300 -0.224 0.000 1.100 293 M CB -1.763 30.663 32.600 -0.291 0.000 1.351 293 M HN 0.547 nan 8.290 nan 0.000 0.404 294 E N -0.043 120.065 120.200 -0.153 0.000 2.209 294 E HA -0.194 4.177 4.350 0.034 0.000 0.196 294 E C 2.022 178.507 176.600 -0.192 0.000 0.993 294 E CA 1.052 57.373 56.400 -0.132 0.000 0.819 294 E CB -0.080 29.564 29.700 -0.093 0.000 0.745 294 E HN 0.561 nan 8.360 nan 0.000 0.477 295 K N 0.485 120.730 120.400 -0.258 0.000 2.076 295 K HA -0.017 4.324 4.320 0.034 0.000 0.204 295 K C 2.242 178.367 176.600 -0.792 0.000 1.051 295 K CA 0.461 56.429 56.287 -0.532 0.000 0.949 295 K CB -0.038 32.219 32.500 -0.404 0.000 0.726 295 K HN 0.094 nan 8.250 nan 0.000 0.443 296 L N 1.504 122.521 121.223 -0.343 0.000 2.141 296 L HA -0.153 4.207 4.340 0.034 0.000 0.209 296 L C 1.593 178.402 176.870 -0.101 0.000 1.094 296 L CA 1.382 56.152 54.840 -0.117 0.000 0.763 296 L CB -0.158 41.895 42.059 -0.011 0.000 0.908 296 L HN 0.259 nan 8.230 nan 0.000 0.437 297 N N -1.333 117.283 118.700 -0.140 0.000 2.216 297 N HA -0.190 4.570 4.740 0.034 0.000 0.183 297 N C 1.841 177.310 175.510 -0.069 0.000 1.017 297 N CA 1.151 54.146 53.050 -0.091 0.000 0.861 297 N CB 0.000 38.432 38.487 -0.092 0.000 0.986 297 N HN 0.222 nan 8.380 nan 0.000 0.428 298 S N 0.012 115.640 115.700 -0.120 0.000 2.423 298 S HA 0.021 4.511 4.470 0.034 0.000 0.231 298 S C 1.503 176.272 174.600 0.281 0.000 1.014 298 S CA 0.790 59.000 58.200 0.017 0.000 0.965 298 S CB -0.230 62.982 63.200 0.021 0.000 0.785 298 S HN 0.288 nan 8.310 nan 0.000 0.495 299 F N 0.566 120.633 119.950 0.196 0.000 2.219 299 F HA 0.044 4.591 4.527 0.034 0.000 0.294 299 F C 2.682 178.590 175.800 0.179 0.000 1.086 299 F CA 0.459 58.593 58.000 0.222 0.000 1.330 299 F CB -0.351 38.727 39.000 0.130 0.000 1.047 299 F HN 0.227 nan 8.300 nan 0.000 0.495 300 Q N 1.829 121.771 119.800 0.237 0.000 2.152 300 Q HA -0.259 4.102 4.340 0.034 0.000 0.206 300 Q C 1.904 177.954 176.000 0.083 0.000 0.985 300 Q CA 1.813 57.677 55.803 0.101 0.000 0.863 300 Q CB -0.342 28.387 28.738 -0.015 0.000 0.904 300 Q HN 0.282 nan 8.270 nan 0.000 0.422 301 K N -1.376 119.006 120.400 -0.030 0.000 2.211 301 K HA -0.186 4.154 4.320 0.034 0.000 0.204 301 K C 0.733 177.128 176.600 -0.341 0.000 1.047 301 K CA 1.520 57.651 56.287 -0.260 0.000 0.935 301 K CB -0.093 32.110 32.500 -0.496 0.000 0.728 301 K HN 0.404 nan 8.250 nan 0.000 0.452 302 Y N -1.647 118.745 120.300 0.152 0.000 2.481 302 Y HA 0.115 4.685 4.550 0.034 0.000 0.247 302 Y C 0.114 176.097 175.900 0.137 0.000 1.151 302 Y CA -1.056 57.098 58.100 0.089 0.000 1.238 302 Y CB 0.269 38.758 38.460 0.049 0.000 1.179 302 Y HN 0.120 nan 8.280 nan 0.000 0.524 303 W N 3.241 124.617 121.300 0.126 0.000 2.692 303 W HA 0.128 4.808 4.660 0.033 0.000 0.339 303 W C -0.027 176.580 176.519 0.147 0.000 1.415 303 W CA 0.537 57.960 57.345 0.130 0.000 1.389 303 W CB 0.765 30.260 29.460 0.059 0.000 1.492 303 W HN -0.118 nan 8.180 nan 0.000 0.545 304 S N 7.744 123.450 115.700 0.010 0.000 2.400 304 S HA 0.023 4.514 4.470 0.034 0.000 0.295 304 S C 1.198 175.824 174.600 0.044 0.000 1.113 304 S CA -0.763 57.444 58.200 0.011 0.000 1.064 304 S CB 0.452 63.618 63.200 -0.055 0.000 0.990 304 S HN 0.625 nan 8.310 nan 0.000 0.502 305 L N 4.312 125.635 121.223 0.167 0.000 2.079 305 L HA -0.038 4.323 4.340 0.034 0.000 0.210 305 L C 2.063 178.962 176.870 0.049 0.000 1.081 305 L CA 2.207 57.152 54.840 0.175 0.000 0.752 305 L CB -1.002 41.139 42.059 0.137 0.000 0.896 305 L HN 0.731 nan 8.230 nan 0.000 0.433 306 E N -0.042 120.173 120.200 0.025 0.000 2.153 306 E HA -0.125 4.246 4.350 0.034 0.000 0.194 306 E C 2.046 178.611 176.600 -0.059 0.000 0.988 306 E CA 1.362 57.770 56.400 0.014 0.000 0.811 306 E CB -0.444 29.315 29.700 0.099 0.000 0.746 306 E HN 0.561 nan 8.360 nan 0.000 0.466 307 G N -0.631 108.086 108.800 -0.138 0.000 2.394 307 G HA2 -0.222 3.759 3.960 0.034 0.000 0.215 307 G HA3 -0.222 3.759 3.960 0.034 0.000 0.215 307 G C 1.360 176.061 174.900 -0.332 0.000 1.165 307 G CA 0.706 45.625 45.100 -0.301 0.000 0.784 307 G HN 0.316 nan 8.290 nan 0.000 0.535 308 H N -0.269 118.761 119.070 -0.066 0.000 2.423 308 H HA 0.033 4.609 4.556 0.034 0.000 0.297 308 H C 2.582 177.918 175.328 0.014 0.000 1.075 308 H CA 0.746 56.825 56.048 0.052 0.000 1.342 308 H CB -0.136 29.616 29.762 -0.018 0.000 1.395 308 H HN 0.174 nan 8.280 nan 0.000 0.530 309 L N 0.856 122.049 121.223 -0.050 0.000 2.046 309 L HA -0.107 4.253 4.340 0.034 0.000 0.208 309 L C 2.671 179.435 176.870 -0.177 0.000 1.077 309 L CA 1.666 56.339 54.840 -0.278 0.000 0.747 309 L CB -0.917 40.680 42.059 -0.769 0.000 0.896 309 L HN 0.183 nan 8.230 nan 0.000 0.432 310 A N -2.017 120.735 122.820 -0.113 0.000 1.930 310 A HA -0.274 4.067 4.320 0.034 0.000 0.217 310 A C 2.331 180.062 177.584 0.244 0.000 1.175 310 A CA 1.752 53.875 52.037 0.143 0.000 0.627 310 A CB -0.923 18.140 19.000 0.105 0.000 0.815 310 A HN 0.652 nan 8.150 nan 0.000 0.443 311 H N -2.991 116.084 119.070 0.008 0.000 2.326 311 H HA -0.199 4.378 4.556 0.036 0.000 0.301 311 H C 2.030 177.569 175.328 0.353 0.000 1.081 311 H CA 1.681 57.768 56.048 0.066 0.000 1.334 311 H CB -0.178 29.660 29.762 0.128 0.000 1.385 311 H HN 0.574 nan 8.280 nan 0.000 0.504 312 Y N 1.060 121.487 120.300 0.211 0.000 2.224 312 Y HA -0.124 4.445 4.550 0.032 0.000 0.289 312 Y C 2.504 178.524 175.900 0.200 0.000 1.146 312 Y CA 1.603 59.775 58.100 0.120 0.000 1.182 312 Y CB -0.704 37.782 38.460 0.043 0.000 0.983 312 Y HN 0.253 nan 8.280 nan 0.000 0.524 313 G N -0.456 108.524 108.800 0.301 0.000 2.459 313 G HA2 -0.266 3.715 3.960 0.034 0.000 0.217 313 G HA3 -0.266 3.715 3.960 0.034 0.000 0.217 313 G C 1.901 176.915 174.900 0.189 0.000 1.183 313 G CA 0.812 46.058 45.100 0.243 0.000 0.776 313 G HN 0.591 nan 8.290 nan 0.000 0.552 314 G N 0.571 109.581 108.800 0.349 0.000 2.422 314 G HA2 0.098 4.078 3.960 0.034 0.000 0.218 314 G HA3 0.098 4.078 3.960 0.034 0.000 0.218 314 G C 1.744 176.740 174.900 0.160 0.000 1.146 314 G CA 1.376 46.595 45.100 0.198 0.000 0.769 314 G HN 0.620 nan 8.290 nan 0.000 0.547 315 G N 0.217 109.176 108.800 0.264 0.000 2.403 315 G HA2 -0.051 3.929 3.960 0.034 0.000 0.216 315 G HA3 -0.051 3.929 3.960 0.034 0.000 0.216 315 G C 1.935 176.743 174.900 -0.155 0.000 1.154 315 G CA 2.094 47.244 45.100 0.084 0.000 0.784 315 G HN 0.585 nan 8.290 nan 0.000 0.538 316 T N -3.650 110.774 114.554 -0.216 0.000 3.039 316 T HA 0.386 4.757 4.350 0.034 0.000 0.250 316 T C 1.916 176.492 174.700 -0.206 0.000 1.052 316 T CA 1.156 63.122 62.100 -0.224 0.000 1.125 316 T CB 0.224 68.868 68.868 -0.374 0.000 0.908 316 T HN 1.362 nan 8.240 nan 0.000 0.473 317 G N 0.240 108.925 108.800 -0.193 0.000 2.179 317 G HA2 -0.170 3.811 3.960 0.034 0.000 0.220 317 G HA3 -0.170 3.811 3.960 0.034 0.000 0.220 317 G C -0.239 174.488 174.900 -0.289 0.000 0.990 317 G CA -0.242 44.724 45.100 -0.223 0.000 0.646 317 G HN 0.606 nan 8.290 nan 0.000 0.517 318 Y N 1.297 121.554 120.300 -0.073 0.000 2.341 318 Y HA 0.516 5.085 4.550 0.032 0.000 0.340 318 Y C 0.192 176.203 175.900 0.184 0.000 0.997 318 Y CA -0.809 57.319 58.100 0.047 0.000 1.149 318 Y CB 1.465 39.893 38.460 -0.053 0.000 1.171 318 Y HN 0.062 nan 8.280 nan 0.000 0.494 319 D N 4.721 125.381 120.400 0.432 0.000 2.500 319 D HA 0.123 4.783 4.640 0.034 0.000 0.219 319 D C 0.845 177.488 176.300 0.571 0.000 1.137 319 D CA 0.102 54.372 54.000 0.450 0.000 0.946 319 D CB 0.376 41.367 40.800 0.317 0.000 1.022 319 D HN 0.658 nan 8.370 nan 0.000 0.518 320 L N 1.986 123.508 121.223 0.499 0.000 2.197 320 L HA -0.250 4.110 4.340 0.034 0.000 0.215 320 L C 2.340 179.483 176.870 0.454 0.000 1.095 320 L CA 1.341 56.422 54.840 0.401 0.000 0.764 320 L CB -0.673 41.491 42.059 0.175 0.000 0.897 320 L HN 0.358 nan 8.230 nan 0.000 0.436 321 S N -0.409 115.575 115.700 0.474 0.000 2.423 321 S HA -0.160 4.331 4.470 0.034 0.000 0.231 321 S C 1.693 176.427 174.600 0.224 0.000 1.014 321 S CA 0.671 59.067 58.200 0.327 0.000 0.965 321 S CB -0.254 63.081 63.200 0.226 0.000 0.785 321 S HN 0.449 nan 8.310 nan 0.000 0.495 322 K N 0.202 120.747 120.400 0.242 0.000 2.525 322 K HA 0.170 4.510 4.320 0.034 0.000 0.192 322 K C -0.666 175.867 176.600 -0.111 0.000 1.029 322 K CA 0.226 56.541 56.287 0.047 0.000 1.029 322 K CB -0.047 32.442 32.500 -0.018 0.000 0.814 322 K HN 0.504 nan 8.250 nan 0.000 0.503 323 Y N -0.736 119.629 120.300 0.108 0.000 2.587 323 Y HA 0.216 4.786 4.550 0.034 0.000 0.337 323 Y C 0.362 176.296 175.900 0.058 0.000 1.065 323 Y CA -0.965 57.185 58.100 0.085 0.000 1.126 323 Y CB 1.900 40.414 38.460 0.090 0.000 1.279 323 Y HN -0.257 nan 8.280 nan 0.000 0.489 324 S N -0.167 115.651 115.700 0.196 0.000 2.549 324 S HA 0.179 4.670 4.470 0.034 0.000 0.297 324 S C 1.103 175.752 174.600 0.081 0.000 1.115 324 S CA -0.326 57.938 58.200 0.108 0.000 1.059 324 S CB 1.454 64.697 63.200 0.071 0.000 1.046 324 S HN 0.772 nan 8.310 nan 0.000 0.506 325 S N 2.875 118.597 115.700 0.036 0.000 2.420 325 S HA -0.107 4.384 4.470 0.034 0.000 0.237 325 S C 1.340 175.902 174.600 -0.064 0.000 1.023 325 S CA 1.466 59.656 58.200 -0.017 0.000 0.991 325 S CB -0.595 62.593 63.200 -0.019 0.000 0.792 325 S HN 0.781 nan 8.310 nan 0.000 0.488 326 N N 1.257 119.940 118.700 -0.028 0.000 2.398 326 N HA 0.073 4.834 4.740 0.034 0.000 0.188 326 N C -0.331 175.156 175.510 -0.039 0.000 1.122 326 N CA 0.295 53.318 53.050 -0.045 0.000 0.866 326 N CB -0.167 38.329 38.487 0.015 0.000 0.970 326 N HN 0.486 nan 8.380 nan 0.000 0.462 327 D N -0.340 120.063 120.400 0.005 0.000 2.358 327 D HA 0.132 4.792 4.640 0.034 0.000 0.244 327 D C -0.547 175.727 176.300 -0.044 0.000 1.163 327 D CA 0.373 54.435 54.000 0.103 0.000 0.945 327 D CB 0.561 41.520 40.800 0.264 0.000 1.152 327 D HN 0.008 nan 8.370 nan 0.000 0.451 328 Y N 0.475 120.814 120.300 0.065 0.000 2.332 328 Y HA 0.335 4.905 4.550 0.035 0.000 0.326 328 Y C 0.488 176.370 175.900 -0.031 0.000 0.978 328 Y CA -0.495 57.604 58.100 -0.001 0.000 1.205 328 Y CB 0.815 39.278 38.460 0.005 0.000 1.131 328 Y HN 0.288 nan 8.280 nan 0.000 0.462 329 I N 1.324 121.872 120.570 -0.038 0.000 3.691 329 I HA 0.011 4.202 4.170 0.034 0.000 0.226 329 I C 2.178 178.226 176.117 -0.114 0.000 1.020 329 I CA 1.022 62.204 61.300 -0.198 0.000 1.479 329 I CB -0.555 37.130 38.000 -0.525 0.000 1.350 329 I HN 0.812 nan 8.210 nan 0.000 0.438 330 G N -0.375 108.330 108.800 -0.158 0.000 2.552 330 G HA2 -0.190 3.791 3.960 0.034 0.000 0.216 330 G HA3 -0.190 3.791 3.960 0.034 0.000 0.216 330 G C 1.211 176.109 174.900 -0.002 0.000 1.240 330 G CA 1.430 46.479 45.100 -0.084 0.000 0.796 330 G HN 0.469 nan 8.290 nan 0.000 0.568 331 S N -1.282 114.445 115.700 0.044 0.000 2.551 331 S HA 0.251 4.742 4.470 0.034 0.000 0.236 331 S C -0.352 174.394 174.600 0.243 0.000 0.915 331 S CA -0.584 57.681 58.200 0.109 0.000 1.525 331 S CB 0.615 63.830 63.200 0.024 0.000 1.256 331 S HN 0.138 nan 8.310 nan 0.000 0.641 332 I N 3.215 123.859 120.570 0.123 0.000 2.460 332 I HA 0.422 4.612 4.170 0.034 0.000 0.298 332 I C 0.814 176.824 176.117 -0.177 0.000 0.989 332 I CA -0.649 60.657 61.300 0.010 0.000 1.173 332 I CB 1.434 39.387 38.000 -0.078 0.000 1.338 332 I HN 0.241 nan 8.210 nan 0.000 0.456 333 S N 4.135 119.568 115.700 -0.445 0.000 2.549 333 S HA 0.194 4.685 4.470 0.034 0.000 0.279 333 S C 1.261 175.649 174.600 -0.353 0.000 1.321 333 S CA -0.769 57.023 58.200 -0.680 0.000 1.054 333 S CB 1.260 64.037 63.200 -0.706 0.000 0.899 333 S HN 0.382 nan 8.310 nan 0.000 0.497 334 V N 3.728 123.466 119.914 -0.293 0.000 2.527 334 V HA -0.189 3.951 4.120 0.034 0.000 0.255 334 V C 2.603 178.589 176.094 -0.180 0.000 1.081 334 V CA 2.351 64.521 62.300 -0.216 0.000 1.092 334 V CB -1.789 29.962 31.823 -0.119 0.000 0.673 334 V HN 1.067 nan 8.190 nan 0.000 0.470 335 G N -0.833 107.863 108.800 -0.174 0.000 2.404 335 G HA2 -0.259 3.722 3.960 0.034 0.000 0.215 335 G HA3 -0.259 3.722 3.960 0.034 0.000 0.215 335 G C 1.527 176.344 174.900 -0.137 0.000 1.174 335 G CA 0.828 45.849 45.100 -0.131 0.000 0.780 335 G HN 0.560 nan 8.290 nan 0.000 0.537 336 E N 0.165 120.268 120.200 -0.161 0.000 2.051 336 E HA -0.108 4.262 4.350 0.034 0.000 0.192 336 E C 2.554 179.059 176.600 -0.159 0.000 0.991 336 E CA 0.759 57.075 56.400 -0.140 0.000 0.799 336 E CB -0.197 29.422 29.700 -0.135 0.000 0.748 336 E HN 0.503 nan 8.360 nan 0.000 0.449 337 I N 1.096 121.546 120.570 -0.201 0.000 2.113 337 I HA -0.346 3.845 4.170 0.034 0.000 0.242 337 I C 2.507 178.469 176.117 -0.258 0.000 1.064 337 I CA 1.344 62.487 61.300 -0.262 0.000 1.320 337 I CB -0.375 37.421 38.000 -0.340 0.000 1.028 337 I HN 0.230 nan 8.210 nan 0.000 0.406 338 I N 0.291 120.732 120.570 -0.214 0.000 2.394 338 I HA -0.283 3.908 4.170 0.034 0.000 0.251 338 I C 2.372 178.425 176.117 -0.106 0.000 1.136 338 I CA 1.383 62.586 61.300 -0.161 0.000 1.425 338 I CB -0.601 37.334 38.000 -0.108 0.000 1.079 338 I HN 0.394 nan 8.210 nan 0.000 0.425 339 N N 1.042 119.681 118.700 -0.103 0.000 2.171 339 N HA -0.141 4.620 4.740 0.034 0.000 0.184 339 N C 1.413 176.871 175.510 -0.087 0.000 1.021 339 N CA 0.862 53.865 53.050 -0.078 0.000 0.854 339 N CB 0.106 38.548 38.487 -0.075 0.000 0.994 339 N HN 0.279 nan 8.380 nan 0.000 0.426 340 N N 0.827 119.461 118.700 -0.110 0.000 2.573 340 N HA -0.103 4.658 4.740 0.034 0.000 0.187 340 N C 1.344 176.789 175.510 -0.109 0.000 1.107 340 N CA 0.417 53.398 53.050 -0.113 0.000 0.918 340 N CB -0.048 38.367 38.487 -0.119 0.000 0.966 340 N HN 0.461 nan 8.380 nan 0.000 0.448 341 M N 0.049 119.592 119.600 -0.095 0.000 2.501 341 M HA 0.001 4.502 4.480 0.034 0.000 0.261 341 M C 1.235 177.597 176.300 0.104 0.000 1.129 341 M CA 0.644 55.919 55.300 -0.041 0.000 1.126 341 M CB 0.239 32.779 32.600 -0.100 0.000 1.359 341 M HN 0.045 nan 8.290 nan 0.000 0.471 342 S N 0.292 116.027 115.700 0.059 0.000 2.593 342 S HA 0.068 4.558 4.470 0.034 0.000 0.217 342 S C 0.414 174.943 174.600 -0.119 0.000 0.966 342 S CA -0.520 57.761 58.200 0.136 0.000 0.914 342 S CB -0.469 62.777 63.200 0.077 0.000 0.776 342 S HN 0.454 nan 8.310 nan 0.000 0.523 343 K N 0.900 121.145 120.400 -0.259 0.000 2.206 343 K HA 0.445 4.786 4.320 0.034 0.000 0.264 343 K C 0.167 176.300 176.600 -0.777 0.000 0.967 343 K CA -0.774 55.252 56.287 -0.436 0.000 0.844 343 K CB 1.411 33.762 32.500 -0.249 0.000 1.099 343 K HN 0.023 nan 8.250 nan 0.000 0.441 344 L N 1.316 121.953 121.223 -0.976 0.000 2.351 344 L HA -0.215 4.145 4.340 0.034 0.000 0.220 344 L C 1.146 177.707 176.870 -0.515 0.000 1.127 344 L CA 1.504 55.655 54.840 -1.148 0.000 0.786 344 L CB -0.310 41.353 42.059 -0.660 0.000 0.914 344 L HN 0.829 nan 8.230 nan 0.000 0.443 345 D N -1.856 118.353 120.400 -0.319 0.000 2.501 345 D HA 0.037 4.698 4.640 0.034 0.000 0.226 345 D C 1.456 177.650 176.300 -0.177 0.000 1.198 345 D CA 0.406 54.307 54.000 -0.165 0.000 0.830 345 D CB 0.138 40.888 40.800 -0.084 0.000 1.014 345 D HN 0.120 nan 8.370 nan 0.000 0.496 346 G N 0.330 109.002 108.800 -0.212 0.000 3.042 346 G HA2 -0.060 3.921 3.960 0.034 0.000 0.212 346 G HA3 -0.060 3.921 3.960 0.034 0.000 0.212 346 G C 0.852 175.677 174.900 -0.124 0.000 1.166 346 G CA -0.155 44.858 45.100 -0.146 0.000 0.767 346 G HN -0.036 nan 8.290 nan 0.000 0.546 347 K N -0.585 119.679 120.400 -0.226 0.000 2.149 347 K HA 0.063 4.403 4.320 0.034 0.000 0.245 347 K C -0.136 176.345 176.600 -0.199 0.000 1.024 347 K CA -1.063 55.054 56.287 -0.284 0.000 0.899 347 K CB 0.720 32.781 32.500 -0.732 0.000 1.038 347 K HN 0.144 nan 8.250 nan 0.000 0.496 348 W N 3.255 124.448 121.300 -0.178 0.000 3.430 348 W HA 0.104 4.781 4.660 0.028 0.000 0.383 348 W C -0.791 175.809 176.519 0.134 0.000 1.129 348 W CA -0.984 56.366 57.345 0.009 0.000 1.805 348 W CB -0.969 28.569 29.460 0.131 0.000 0.966 348 W HN 0.365 nan 8.180 nan 0.000 0.797 349 F N -0.419 119.675 119.950 0.241 0.000 2.626 349 F HA 0.512 5.060 4.527 0.034 0.000 0.311 349 F C -0.097 175.785 175.800 0.138 0.000 1.088 349 F CA -2.049 56.029 58.000 0.129 0.000 0.949 349 F CB 0.665 39.738 39.000 0.123 0.000 1.322 349 F HN -0.356 nan 8.300 nan 0.000 0.461 350 K N 1.444 122.087 120.400 0.405 0.000 2.414 350 K HA 0.417 4.757 4.320 0.034 0.000 0.272 350 K C -1.358 175.449 176.600 0.345 0.000 0.993 350 K CA -0.062 56.398 56.287 0.289 0.000 0.964 350 K CB 0.824 33.478 32.500 0.258 0.000 0.925 350 K HN 0.792 nan 8.250 nan 0.000 0.487 351 L N 3.099 124.444 121.223 0.202 0.000 2.442 351 L HA 0.359 4.720 4.340 0.034 0.000 0.261 351 L C -1.094 175.851 176.870 0.125 0.000 1.000 351 L CA 0.195 55.143 54.840 0.181 0.000 0.882 351 L CB 1.336 43.484 42.059 0.147 0.000 1.207 351 L HN 0.591 nan 8.230 nan 0.000 0.443 352 S N 3.780 119.547 115.700 0.111 0.000 2.452 352 S HA 0.758 5.249 4.470 0.034 0.000 0.284 352 S C -0.602 174.054 174.600 0.093 0.000 1.171 352 S CA -0.411 57.841 58.200 0.088 0.000 1.064 352 S CB 0.561 63.800 63.200 0.065 0.000 0.967 352 S HN 0.414 nan 8.310 nan 0.000 0.484 353 V N 4.792 124.762 119.914 0.094 0.000 2.604 353 V HA 0.956 5.096 4.120 0.034 0.000 0.305 353 V C 0.849 177.015 176.094 0.120 0.000 1.043 353 V CA 0.274 62.633 62.300 0.098 0.000 0.888 353 V CB 1.000 32.875 31.823 0.086 0.000 0.995 353 V HN 1.188 nan 8.190 nan 0.000 0.429 354 G N 3.184 112.049 108.800 0.107 0.000 2.291 354 G HA2 0.265 4.246 3.960 0.034 0.000 0.249 354 G HA3 0.265 4.246 3.960 0.034 0.000 0.249 354 G C -0.283 174.673 174.900 0.093 0.000 1.340 354 G CA -0.035 45.164 45.100 0.165 0.000 1.017 354 G HN 1.022 nan 8.290 nan 0.000 0.470 355 T N -0.589 114.013 114.554 0.081 0.000 2.874 355 T HA 0.623 4.994 4.350 0.034 0.000 0.281 355 T C -1.325 173.376 174.700 0.003 0.000 0.994 355 T CA -0.603 61.519 62.100 0.036 0.000 1.015 355 T CB 1.949 70.833 68.868 0.027 0.000 1.028 355 T HN 0.220 nan 8.240 nan 0.000 0.523 356 P HA -0.151 nan 4.420 nan 0.000 0.216 356 P C 1.608 178.871 177.300 -0.062 0.000 1.157 356 P CA 1.293 64.356 63.100 -0.063 0.000 0.880 356 P CB 0.069 31.727 31.700 -0.069 0.000 0.791 357 K N 0.340 120.715 120.400 -0.042 0.000 1.991 357 K HA -0.251 4.090 4.320 0.034 0.000 0.212 357 K C 2.197 178.776 176.600 -0.035 0.000 1.049 357 K CA 2.069 58.332 56.287 -0.039 0.000 0.932 357 K CB -0.452 32.030 32.500 -0.031 0.000 0.717 357 K HN -0.113 nan 8.250 nan 0.000 0.441 358 K N 0.389 120.774 120.400 -0.024 0.000 2.034 358 K HA -0.180 4.161 4.320 0.034 0.000 0.214 358 K C 1.905 178.494 176.600 -0.017 0.000 1.051 358 K CA 2.027 58.302 56.287 -0.021 0.000 0.931 358 K CB -0.196 32.299 32.500 -0.007 0.000 0.715 358 K HN 0.072 nan 8.250 nan 0.000 0.446 359 V N 1.224 121.130 119.914 -0.014 0.000 2.287 359 V HA -0.302 3.839 4.120 0.034 0.000 0.248 359 V C 2.523 178.587 176.094 -0.050 0.000 1.053 359 V CA 2.125 64.415 62.300 -0.018 0.000 1.027 359 V CB -0.968 30.846 31.823 -0.014 0.000 0.646 359 V HN 0.579 nan 8.190 nan 0.000 0.447 360 A N -0.320 122.456 122.820 -0.073 0.000 1.877 360 A HA -0.256 4.084 4.320 0.034 0.000 0.216 360 A C 2.061 179.627 177.584 -0.030 0.000 1.186 360 A CA 1.947 53.935 52.037 -0.081 0.000 0.620 360 A CB -0.701 18.245 19.000 -0.091 0.000 0.822 360 A HN 0.537 nan 8.150 nan 0.000 0.443 361 D N -0.209 120.181 120.400 -0.017 0.000 2.116 361 D HA -0.171 4.490 4.640 0.034 0.000 0.193 361 D C 1.932 178.264 176.300 0.055 0.000 0.998 361 D CA 1.696 55.703 54.000 0.011 0.000 0.836 361 D CB -0.339 40.451 40.800 -0.017 0.000 0.951 361 D HN 0.674 nan 8.370 nan 0.000 0.449 362 E N -0.129 120.093 120.200 0.037 0.000 2.106 362 E HA -0.082 4.288 4.350 0.034 0.000 0.192 362 E C 2.318 179.008 176.600 0.149 0.000 0.984 362 E CA 0.489 56.946 56.400 0.095 0.000 0.806 362 E CB -0.036 29.699 29.700 0.057 0.000 0.750 362 E HN 0.291 nan 8.360 nan 0.000 0.458 363 M N 0.652 120.273 119.600 0.035 0.000 2.086 363 M HA -0.240 4.261 4.480 0.034 0.000 0.261 363 M C 2.598 179.028 176.300 0.217 0.000 1.067 363 M CA 1.567 56.860 55.300 -0.012 0.000 1.116 363 M CB -0.327 32.063 32.600 -0.351 0.000 1.348 363 M HN 0.093 nan 8.290 nan 0.000 0.407 364 Q N -0.309 119.571 119.800 0.133 0.000 2.181 364 Q HA -0.241 4.120 4.340 0.034 0.000 0.205 364 Q C 1.876 177.980 176.000 0.173 0.000 0.980 364 Q CA 1.626 57.511 55.803 0.138 0.000 0.862 364 Q CB -0.242 28.549 28.738 0.088 0.000 0.905 364 Q HN 0.612 nan 8.270 nan 0.000 0.429 365 Y N -0.187 120.152 120.300 0.065 0.000 2.200 365 Y HA -0.233 4.338 4.550 0.034 0.000 0.290 365 Y C 1.733 177.674 175.900 0.068 0.000 1.137 365 Y CA 0.813 58.944 58.100 0.053 0.000 1.163 365 Y CB 0.153 38.638 38.460 0.042 0.000 0.988 365 Y HN 0.174 nan 8.280 nan 0.000 0.518 366 L N -0.737 120.581 121.223 0.159 0.000 1.994 366 L HA -0.201 4.160 4.340 0.034 0.000 0.208 366 L C 2.487 179.335 176.870 -0.036 0.000 1.071 366 L CA 1.313 56.192 54.840 0.064 0.000 0.745 366 L CB -1.645 40.550 42.059 0.226 0.000 0.892 366 L HN 0.164 nan 8.230 nan 0.000 0.431 367 V N 0.006 119.945 119.914 0.041 0.000 2.287 367 V HA -0.277 3.864 4.120 0.034 0.000 0.248 367 V C 2.379 178.424 176.094 -0.083 0.000 1.053 367 V CA 1.735 64.007 62.300 -0.045 0.000 1.027 367 V CB -0.498 31.348 31.823 0.039 0.000 0.646 367 V HN 0.503 nan 8.190 nan 0.000 0.447 368 E N -0.669 119.488 120.200 -0.071 0.000 2.358 368 E HA -0.098 4.273 4.350 0.034 0.000 0.195 368 E C 1.827 178.328 176.600 -0.164 0.000 1.010 368 E CA 0.622 56.965 56.400 -0.096 0.000 0.856 368 E CB 0.078 29.747 29.700 -0.052 0.000 0.795 368 E HN 0.606 nan 8.360 nan 0.000 0.504 369 E N -0.369 119.673 120.200 -0.265 0.000 2.465 369 E HA 0.136 4.507 4.350 0.034 0.000 0.209 369 E C 1.320 177.790 176.600 -0.217 0.000 0.951 369 E CA 0.310 56.518 56.400 -0.319 0.000 0.997 369 E CB 0.905 30.205 29.700 -0.667 0.000 1.025 369 E HN 0.145 nan 8.360 nan 0.000 0.500 370 A N 0.248 122.960 122.820 -0.179 0.000 2.229 370 A HA 0.442 4.783 4.320 0.034 0.000 0.211 370 A C 1.584 179.096 177.584 -0.121 0.000 1.193 370 A CA 0.797 52.758 52.037 -0.127 0.000 0.879 370 A CB 0.196 19.131 19.000 -0.108 0.000 0.911 370 A HN 0.189 nan 8.150 nan 0.000 0.492 371 G N 0.499 109.219 108.800 -0.133 0.000 2.160 371 G HA2 -0.226 3.755 3.960 0.034 0.000 0.244 371 G HA3 -0.226 3.755 3.960 0.034 0.000 0.244 371 G C 0.269 175.069 174.900 -0.165 0.000 1.022 371 G CA 0.297 45.319 45.100 -0.130 0.000 0.741 371 G HN 1.356 nan 8.290 nan 0.000 0.508 372 I N -3.273 117.167 120.570 -0.216 0.000 2.764 372 I HA 0.558 4.749 4.170 0.034 0.000 0.294 372 I C 0.574 176.476 176.117 -0.359 0.000 1.045 372 I CA -0.567 60.542 61.300 -0.319 0.000 1.340 372 I CB 0.841 38.583 38.000 -0.430 0.000 1.436 372 I HN -0.086 nan 8.210 nan 0.000 0.567 373 D N 2.724 122.837 120.400 -0.479 0.000 2.392 373 D HA 0.267 4.927 4.640 0.034 0.000 0.206 373 D C 0.661 176.625 176.300 -0.560 0.000 1.046 373 D CA 0.455 54.188 54.000 -0.445 0.000 0.865 373 D CB 1.306 41.858 40.800 -0.413 0.000 0.969 373 D HN 0.854 nan 8.370 nan 0.000 0.509 374 G N -0.227 108.022 108.800 -0.918 0.000 2.548 374 G HA2 0.482 4.463 3.960 0.034 0.000 0.301 374 G HA3 0.482 4.463 3.960 0.034 0.000 0.301 374 G C -1.880 172.620 174.900 -0.665 0.000 1.349 374 G CA -0.763 43.898 45.100 -0.732 0.000 0.792 374 G HN -0.050 nan 8.290 nan 0.000 0.481 375 F N -0.540 119.469 119.950 0.099 0.000 2.603 375 F HA 0.606 5.154 4.527 0.035 0.000 0.317 375 F C -0.074 175.953 175.800 0.378 0.000 1.066 375 F CA -0.947 57.175 58.000 0.203 0.000 0.941 375 F CB 2.784 41.828 39.000 0.073 0.000 1.291 375 F HN 0.367 nan 8.300 nan 0.000 0.472 376 N N 2.035 121.029 118.700 0.490 0.000 2.626 376 N HA 0.336 5.097 4.740 0.034 0.000 0.242 376 N C -1.545 174.091 175.510 0.211 0.000 1.005 376 N CA -0.430 52.865 53.050 0.408 0.000 0.905 376 N CB 0.673 39.406 38.487 0.409 0.000 1.128 376 N HN 0.531 nan 8.380 nan 0.000 0.512 377 L N 4.022 125.376 121.223 0.218 0.000 2.462 377 L HA 0.332 4.693 4.340 0.034 0.000 0.272 377 L C -0.790 176.193 176.870 0.189 0.000 1.166 377 L CA 0.181 55.088 54.840 0.112 0.000 0.880 377 L CB 0.608 42.711 42.059 0.073 0.000 1.142 377 L HN 0.267 nan 8.230 nan 0.000 0.473 378 V N 5.619 125.502 119.914 -0.052 0.000 2.483 378 V HA 0.396 4.537 4.120 0.034 0.000 0.295 378 V C 0.052 176.017 176.094 -0.214 0.000 1.035 378 V CA -0.738 61.483 62.300 -0.132 0.000 0.896 378 V CB 1.633 33.125 31.823 -0.552 0.000 0.986 378 V HN 0.781 nan 8.190 nan 0.000 0.447 379 Q N 2.032 121.705 119.800 -0.212 0.000 2.259 379 Q HA 0.359 4.720 4.340 0.034 0.000 0.246 379 Q C -0.661 175.293 176.000 -0.076 0.000 0.920 379 Q CA -0.437 55.167 55.803 -0.331 0.000 0.895 379 Q CB 1.456 29.898 28.738 -0.493 0.000 1.220 379 Q HN 0.722 nan 8.270 nan 0.000 0.439 380 Y N -0.122 119.998 120.300 -0.301 0.000 2.512 380 Y HA 0.330 4.900 4.550 0.034 0.000 0.268 380 Y C 0.012 175.587 175.900 -0.542 0.000 1.102 380 Y CA -0.092 57.779 58.100 -0.382 0.000 1.261 380 Y CB 1.380 39.510 38.460 -0.551 0.000 1.250 380 Y HN 0.362 nan 8.280 nan 0.000 0.506 381 V N -0.191 119.521 119.914 -0.336 0.000 2.932 381 V HA 0.601 4.741 4.120 0.034 0.000 0.307 381 V C -1.099 174.875 176.094 -0.200 0.000 1.147 381 V CA -0.493 61.628 62.300 -0.298 0.000 0.951 381 V CB 2.251 33.849 31.823 -0.374 0.000 1.031 381 V HN 0.025 nan 8.190 nan 0.000 0.426 382 S N 6.973 122.596 115.700 -0.129 0.000 2.473 382 S HA 0.562 5.052 4.470 0.034 0.000 0.307 382 S C -2.382 172.227 174.600 0.014 0.000 1.094 382 S CA -1.002 57.150 58.200 -0.081 0.000 1.070 382 S CB 2.173 65.338 63.200 -0.059 0.000 1.019 382 S HN 0.798 nan 8.310 nan 0.000 0.480 383 P HA 0.174 nan 4.420 nan 0.000 0.261 383 P C 1.317 178.650 177.300 0.054 0.000 1.352 383 P CA -0.080 63.050 63.100 0.049 0.000 0.891 383 P CB -0.109 31.640 31.700 0.082 0.000 1.383 384 G N 1.983 110.809 108.800 0.044 0.000 2.719 384 G HA2 -0.380 3.601 3.960 0.034 0.000 0.219 384 G HA3 -0.380 3.601 3.960 0.034 0.000 0.219 384 G C 1.658 176.626 174.900 0.114 0.000 1.234 384 G CA 2.351 47.507 45.100 0.093 0.000 0.788 384 G HN 0.400 nan 8.290 nan 0.000 0.619 385 T N -1.409 113.167 114.554 0.036 0.000 2.833 385 T HA -0.017 4.354 4.350 0.034 0.000 0.269 385 T C 2.197 177.044 174.700 0.245 0.000 1.054 385 T CA 1.504 63.656 62.100 0.087 0.000 1.135 385 T CB -0.418 68.413 68.868 -0.062 0.000 0.869 385 T HN 0.358 nan 8.240 nan 0.000 0.466 386 F N 0.561 120.551 119.950 0.067 0.000 2.163 386 F HA 0.013 4.560 4.527 0.034 0.000 0.297 386 F C 2.777 178.648 175.800 0.119 0.000 1.094 386 F CA 0.448 58.475 58.000 0.044 0.000 1.290 386 F CB -0.089 38.859 39.000 -0.087 0.000 1.017 386 F HN 0.051 nan 8.300 nan 0.000 0.483 387 V N -0.001 120.087 119.914 0.290 0.000 2.307 387 V HA -0.288 3.852 4.120 0.034 0.000 0.245 387 V C 1.795 178.011 176.094 0.204 0.000 1.045 387 V CA 1.897 64.319 62.300 0.203 0.000 1.024 387 V CB -0.505 31.405 31.823 0.145 0.000 0.651 387 V HN 0.258 nan 8.190 nan 0.000 0.449 388 D N -0.433 120.094 120.400 0.211 0.000 2.084 388 D HA -0.198 4.462 4.640 0.034 0.000 0.194 388 D C 1.932 178.354 176.300 0.205 0.000 0.990 388 D CA 1.507 55.616 54.000 0.182 0.000 0.826 388 D CB -0.367 40.541 40.800 0.180 0.000 0.971 388 D HN 0.434 nan 8.370 nan 0.000 0.453 389 F N 1.401 121.434 119.950 0.138 0.000 2.126 389 F HA -0.167 4.381 4.527 0.035 0.000 0.299 389 F C 2.257 178.123 175.800 0.111 0.000 1.096 389 F CA 1.223 59.298 58.000 0.124 0.000 1.255 389 F CB -0.185 38.937 39.000 0.203 0.000 0.997 389 F HN -0.109 nan 8.300 nan 0.000 0.479 390 I N 0.022 120.817 120.570 0.375 0.000 2.315 390 I HA -0.239 3.952 4.170 0.034 0.000 0.248 390 I C 2.410 178.579 176.117 0.086 0.000 1.117 390 I CA 1.729 63.184 61.300 0.258 0.000 1.404 390 I CB -0.521 37.662 38.000 0.304 0.000 1.071 390 I HN 0.288 nan 8.210 nan 0.000 0.419 391 E N 1.114 121.362 120.200 0.081 0.000 2.158 391 E HA -0.128 4.243 4.350 0.034 0.000 0.191 391 E C 2.127 178.722 176.600 -0.009 0.000 0.982 391 E CA 0.873 57.299 56.400 0.042 0.000 0.823 391 E CB 0.266 30.002 29.700 0.061 0.000 0.766 391 E HN 0.451 nan 8.360 nan 0.000 0.468 392 L N -0.544 120.652 121.223 -0.045 0.000 2.435 392 L HA 0.082 4.443 4.340 0.034 0.000 0.195 392 L C 2.331 179.095 176.870 -0.177 0.000 1.072 392 L CA 0.076 54.868 54.840 -0.079 0.000 0.833 392 L CB -0.085 41.948 42.059 -0.043 0.000 1.081 392 L HN -0.017 nan 8.230 nan 0.000 0.485 393 V N -0.324 119.391 119.914 -0.332 0.000 2.283 393 V HA -0.198 3.943 4.120 0.034 0.000 0.243 393 V C 2.470 178.235 176.094 -0.548 0.000 1.039 393 V CA 1.386 63.369 62.300 -0.528 0.000 1.016 393 V CB -0.337 30.905 31.823 -0.968 0.000 0.650 393 V HN 0.139 nan 8.190 nan 0.000 0.449 394 V N 0.628 120.149 119.914 -0.655 0.000 2.277 394 V HA -0.244 3.896 4.120 0.034 0.000 0.253 394 V C 0.208 176.203 176.094 -0.167 0.000 1.067 394 V CA 2.988 65.029 62.300 -0.431 0.000 1.047 394 V CB -1.841 29.851 31.823 -0.219 0.000 0.649 394 V HN 0.498 nan 8.190 nan 0.000 0.447 395 P HA -0.165 nan 4.420 nan 0.000 0.215 395 P C 1.664 178.925 177.300 -0.065 0.000 1.157 395 P CA 1.530 64.597 63.100 -0.054 0.000 0.868 395 P CB 0.025 31.697 31.700 -0.046 0.000 0.788 396 E N -0.554 119.584 120.200 -0.104 0.000 2.085 396 E HA -0.186 4.184 4.350 0.034 0.000 0.194 396 E C 1.771 178.322 176.600 -0.081 0.000 0.994 396 E CA 1.246 57.591 56.400 -0.091 0.000 0.801 396 E CB -1.157 28.474 29.700 -0.115 0.000 0.743 396 E HN -0.036 nan 8.360 nan 0.000 0.453 397 L N 0.598 121.752 121.223 -0.115 0.000 2.141 397 L HA -0.067 4.294 4.340 0.034 0.000 0.209 397 L C 2.203 179.080 176.870 0.013 0.000 1.094 397 L CA 1.627 56.426 54.840 -0.068 0.000 0.763 397 L CB -0.752 41.224 42.059 -0.138 0.000 0.908 397 L HN 0.248 nan 8.230 nan 0.000 0.437 398 Q N -1.092 118.724 119.800 0.027 0.000 2.137 398 Q HA -0.182 4.179 4.340 0.034 0.000 0.198 398 Q C 2.099 178.098 176.000 -0.001 0.000 0.960 398 Q CA 0.871 56.696 55.803 0.037 0.000 0.847 398 Q CB -0.036 28.730 28.738 0.047 0.000 0.915 398 Q HN 0.367 nan 8.270 nan 0.000 0.448 399 K N 1.095 121.488 120.400 -0.012 0.000 2.209 399 K HA -0.127 4.214 4.320 0.034 0.000 0.204 399 K C 1.439 178.029 176.600 -0.016 0.000 1.048 399 K CA 0.981 57.258 56.287 -0.016 0.000 0.940 399 K CB 0.188 32.675 32.500 -0.022 0.000 0.729 399 K HN 0.078 nan 8.250 nan 0.000 0.451 400 R N -0.839 119.652 120.500 -0.015 0.000 2.334 400 R HA 0.085 4.446 4.340 0.034 0.000 0.216 400 R C 0.689 176.983 176.300 -0.011 0.000 0.905 400 R CA 0.512 56.604 56.100 -0.013 0.000 1.064 400 R CB 0.559 30.851 30.300 -0.013 0.000 1.046 400 R HN 0.357 nan 8.270 nan 0.000 0.508 401 G N 1.616 110.408 108.800 -0.012 0.000 2.221 401 G HA2 -0.260 3.720 3.960 0.034 0.000 0.265 401 G HA3 -0.260 3.720 3.960 0.034 0.000 0.265 401 G C 0.455 175.345 174.900 -0.018 0.000 1.041 401 G CA 0.133 45.220 45.100 -0.021 0.000 0.807 401 G HN 0.317 nan 8.290 nan 0.000 0.502 402 L N -2.106 119.121 121.223 0.006 0.000 2.556 402 L HA 0.442 4.803 4.340 0.034 0.000 0.226 402 L C 0.726 177.642 176.870 0.075 0.000 1.089 402 L CA -0.022 54.831 54.840 0.022 0.000 0.864 402 L CB 0.368 42.442 42.059 0.026 0.000 1.067 402 L HN 0.308 nan 8.230 nan 0.000 0.477 403 Y N 1.129 121.370 120.300 -0.099 0.000 2.492 403 Y HA 0.417 4.988 4.550 0.034 0.000 0.346 403 Y C -0.024 175.799 175.900 -0.130 0.000 0.997 403 Y CA -1.978 56.049 58.100 -0.121 0.000 1.025 403 Y CB 1.090 39.481 38.460 -0.115 0.000 1.263 403 Y HN 0.058 nan 8.280 nan 0.000 0.454 404 R N 3.449 123.538 120.500 -0.685 0.000 2.698 404 R HA 0.250 4.611 4.340 0.034 0.000 0.266 404 R C 0.334 176.354 176.300 -0.468 0.000 1.026 404 R CA 0.473 56.242 56.100 -0.552 0.000 1.102 404 R CB 0.351 30.280 30.300 -0.619 0.000 0.978 404 R HN 0.657 nan 8.270 nan 0.000 0.436 405 V N -2.621 117.134 119.914 -0.266 0.000 3.354 405 V HA 0.200 4.341 4.120 0.034 0.000 0.258 405 V C 0.177 176.160 176.094 -0.184 0.000 1.159 405 V CA 0.712 62.913 62.300 -0.165 0.000 1.125 405 V CB -0.375 31.393 31.823 -0.092 0.000 0.774 405 V HN 0.837 nan 8.190 nan 0.000 0.464 406 D N -2.055 118.197 120.400 -0.247 0.000 2.663 406 D HA 0.290 4.951 4.640 0.034 0.000 0.233 406 D C -1.447 174.679 176.300 -0.289 0.000 1.240 406 D CA -0.567 53.296 54.000 -0.228 0.000 0.774 406 D CB 1.700 42.447 40.800 -0.089 0.000 1.443 406 D HN 0.128 nan 8.370 nan 0.000 0.441 407 Y N 0.719 120.864 120.300 -0.259 0.000 2.550 407 Y HA 0.092 4.663 4.550 0.034 0.000 0.343 407 Y C 1.482 177.198 175.900 -0.306 0.000 1.245 407 Y CA 0.381 58.260 58.100 -0.368 0.000 1.462 407 Y CB 0.553 38.531 38.460 -0.804 0.000 1.340 407 Y HN 0.024 nan 8.280 nan 0.000 0.604 408 E N 2.040 122.242 120.200 0.002 0.000 2.266 408 E HA 0.048 4.418 4.350 0.034 0.000 0.277 408 E C -0.468 176.186 176.600 0.090 0.000 1.018 408 E CA -0.530 55.890 56.400 0.033 0.000 0.840 408 E CB 1.240 30.978 29.700 0.063 0.000 1.082 408 E HN 0.595 nan 8.360 nan 0.000 0.395 409 E N 1.099 121.371 120.200 0.120 0.000 2.360 409 E HA 0.357 4.727 4.350 0.034 0.000 0.269 409 E C 0.131 176.841 176.600 0.182 0.000 1.022 409 E CA 0.110 56.631 56.400 0.201 0.000 0.887 409 E CB 0.472 30.260 29.700 0.147 0.000 0.990 409 E HN 0.647 nan 8.360 nan 0.000 0.426 410 G N 2.234 111.151 108.800 0.195 0.000 2.331 410 G HA2 -0.113 3.868 3.960 0.034 0.000 0.402 410 G HA3 -0.113 3.868 3.960 0.034 0.000 0.402 410 G C -0.208 174.789 174.900 0.163 0.000 1.275 410 G CA -0.400 44.795 45.100 0.158 0.000 1.003 410 G HN 0.752 nan 8.290 nan 0.000 0.500 411 T N -1.963 112.687 114.554 0.159 0.000 2.788 411 T HA 0.391 4.762 4.350 0.034 0.000 0.287 411 T C 1.272 176.124 174.700 0.254 0.000 1.007 411 T CA 0.739 62.939 62.100 0.166 0.000 1.005 411 T CB 1.052 70.009 68.868 0.148 0.000 1.012 411 T HN 1.259 nan 8.240 nan 0.000 0.530 412 Y N 1.215 121.572 120.300 0.095 0.000 2.128 412 Y HA -0.096 4.475 4.550 0.034 0.000 0.284 412 Y C 2.855 178.843 175.900 0.148 0.000 1.154 412 Y CA 1.620 59.787 58.100 0.113 0.000 1.149 412 Y CB -0.689 37.823 38.460 0.086 0.000 0.976 412 Y HN 0.771 nan 8.280 nan 0.000 0.505 413 R N 0.465 121.046 120.500 0.134 0.000 2.091 413 R HA -0.183 4.178 4.340 0.034 0.000 0.238 413 R C 2.182 178.586 176.300 0.173 0.000 1.136 413 R CA 2.111 58.271 56.100 0.100 0.000 0.959 413 R CB -0.253 30.099 30.300 0.086 0.000 0.856 413 R HN 0.495 nan 8.270 nan 0.000 0.437 414 E N 0.100 120.401 120.200 0.168 0.000 2.051 414 E HA -0.198 4.173 4.350 0.034 0.000 0.192 414 E C 1.950 178.634 176.600 0.141 0.000 0.991 414 E CA 1.493 57.988 56.400 0.158 0.000 0.799 414 E CB -0.007 29.797 29.700 0.173 0.000 0.748 414 E HN 0.334 nan 8.360 nan 0.000 0.449 415 K N 0.467 120.969 120.400 0.170 0.000 2.152 415 K HA -0.141 4.200 4.320 0.034 0.000 0.206 415 K C 2.097 178.758 176.600 0.103 0.000 1.048 415 K CA 0.896 57.294 56.287 0.184 0.000 0.933 415 K CB -0.025 32.665 32.500 0.317 0.000 0.721 415 K HN 0.112 nan 8.250 nan 0.000 0.447 416 L N -1.107 120.077 121.223 -0.065 0.000 2.084 416 L HA -0.030 4.330 4.340 0.034 0.000 0.202 416 L C 1.249 177.806 176.870 -0.522 0.000 1.074 416 L CA 1.006 55.590 54.840 -0.427 0.000 0.757 416 L CB 0.042 41.673 42.059 -0.713 0.000 0.918 416 L HN 0.082 nan 8.230 nan 0.000 0.444 417 F N -0.235 119.681 119.950 -0.057 0.000 2.639 417 F HA 0.480 5.027 4.527 0.033 0.000 0.302 417 F C 0.897 176.688 175.800 -0.015 0.000 1.097 417 F CA -0.072 57.908 58.000 -0.034 0.000 1.294 417 F CB 0.199 39.150 39.000 -0.083 0.000 1.027 417 F HN 0.056 nan 8.300 nan 0.000 0.550 418 G N 1.037 109.913 108.800 0.126 0.000 2.629 418 G HA2 -0.162 3.819 3.960 0.034 0.000 0.686 418 G HA3 -0.162 3.819 3.960 0.034 0.000 0.686 418 G C -0.783 174.167 174.900 0.083 0.000 1.232 418 G CA -1.273 43.881 45.100 0.090 0.000 0.803 418 G HN 0.242 nan 8.290 nan 0.000 0.638 419 K N 0.314 120.757 120.400 0.072 0.000 2.414 419 K HA 0.449 4.790 4.320 0.034 0.000 0.272 419 K C 1.699 178.330 176.600 0.051 0.000 0.993 419 K CA 1.717 58.051 56.287 0.079 0.000 0.964 419 K CB 0.142 32.686 32.500 0.073 0.000 0.925 419 K HN 2.392 nan 8.250 nan 0.000 0.487 420 G N 2.813 111.655 108.800 0.071 0.000 2.320 420 G HA2 -0.257 3.723 3.960 0.034 0.000 0.242 420 G HA3 -0.257 3.723 3.960 0.034 0.000 0.242 420 G C -0.047 174.694 174.900 -0.264 0.000 1.033 420 G CA 0.170 45.258 45.100 -0.020 0.000 0.620 420 G HN 0.709 nan 8.290 nan 0.000 0.517 421 N N 1.460 120.062 118.700 -0.162 0.000 3.331 421 N HA 0.344 5.105 4.740 0.034 0.000 0.303 421 N C 1.088 176.492 175.510 -0.177 0.000 1.326 421 N CA 0.503 53.410 53.050 -0.239 0.000 1.207 421 N CB -0.211 38.207 38.487 -0.115 0.000 1.477 421 N HN 0.713 nan 8.380 nan 0.000 0.541 422 Y N -0.770 119.520 120.300 -0.018 0.000 2.475 422 Y HA 0.264 4.835 4.550 0.035 0.000 0.289 422 Y C 0.589 176.453 175.900 -0.059 0.000 1.121 422 Y CA -0.148 57.942 58.100 -0.017 0.000 1.257 422 Y CB 0.001 38.459 38.460 -0.004 0.000 1.026 422 Y HN -0.111 nan 8.280 nan 0.000 0.555 423 R N 0.609 121.051 120.500 -0.096 0.000 2.732 423 R HA 0.379 4.740 4.340 0.034 0.000 0.278 423 R C -0.940 175.234 176.300 -0.210 0.000 0.976 423 R CA -1.333 54.735 56.100 -0.053 0.000 0.963 423 R CB 1.346 31.678 30.300 0.053 0.000 1.150 423 R HN -0.024 nan 8.270 nan 0.000 0.478 424 L N 2.916 123.998 121.223 -0.236 0.000 2.605 424 L HA -0.009 4.352 4.340 0.034 0.000 0.296 424 L C -1.948 174.751 176.870 -0.284 0.000 1.255 424 L CA -0.891 53.742 54.840 -0.345 0.000 0.879 424 L CB -0.600 41.178 42.059 -0.468 0.000 1.124 424 L HN 0.454 nan 8.230 nan 0.000 0.507 425 P HA 0.096 nan 4.420 nan 0.000 0.272 425 P C 0.363 177.589 177.300 -0.122 0.000 1.223 425 P CA -0.390 62.551 63.100 -0.265 0.000 0.784 425 P CB 0.526 31.949 31.700 -0.461 0.000 0.923 426 D N 1.295 121.644 120.400 -0.086 0.000 2.172 426 D HA -0.198 4.462 4.640 0.034 0.000 0.196 426 D C 1.102 177.385 176.300 -0.029 0.000 0.999 426 D CA 1.496 55.467 54.000 -0.050 0.000 0.856 426 D CB -0.338 40.440 40.800 -0.035 0.000 0.934 426 D HN 0.576 nan 8.370 nan 0.000 0.453 427 D N -0.421 119.981 120.400 0.003 0.000 2.363 427 D HA -0.151 4.510 4.640 0.034 0.000 0.226 427 D C 0.725 177.018 176.300 -0.012 0.000 1.020 427 D CA 0.289 54.297 54.000 0.012 0.000 0.892 427 D CB -0.592 40.245 40.800 0.061 0.000 0.900 427 D HN 0.234 nan 8.370 nan 0.000 0.531 428 H N 0.928 119.933 119.070 -0.109 0.000 2.502 428 H HA 0.177 4.754 4.556 0.035 0.000 0.327 428 H C 1.564 176.778 175.328 -0.190 0.000 1.099 428 H CA -0.478 55.479 56.048 -0.151 0.000 1.323 428 H CB 1.168 30.811 29.762 -0.198 0.000 1.450 428 H HN -0.150 nan 8.280 nan 0.000 0.502 429 I N 4.031 124.404 120.570 -0.327 0.000 2.093 429 I HA -0.427 3.763 4.170 0.034 0.000 0.239 429 I C 2.680 178.709 176.117 -0.147 0.000 1.026 429 I CA 1.913 63.105 61.300 -0.180 0.000 1.295 429 I CB -0.870 37.056 38.000 -0.124 0.000 1.007 429 I HN 0.663 nan 8.210 nan 0.000 0.401 430 A N 0.902 123.638 122.820 -0.141 0.000 1.985 430 A HA -0.343 3.998 4.320 0.034 0.000 0.223 430 A C 2.478 179.980 177.584 -0.137 0.000 1.189 430 A CA 2.703 54.505 52.037 -0.390 0.000 0.658 430 A CB -1.164 17.368 19.000 -0.780 0.000 0.820 430 A HN 0.588 nan 8.150 nan 0.000 0.464 431 A N -0.683 122.061 122.820 -0.128 0.000 2.131 431 A HA -0.159 4.181 4.320 0.034 0.000 0.220 431 A C 2.080 179.568 177.584 -0.159 0.000 1.158 431 A CA 1.397 53.371 52.037 -0.104 0.000 0.665 431 A CB -0.494 18.457 19.000 -0.081 0.000 0.795 431 A HN 0.636 nan 8.150 nan 0.000 0.460 432 R N -1.688 118.597 120.500 -0.358 0.000 2.237 432 R HA -0.103 4.258 4.340 0.034 0.000 0.219 432 R C 0.038 176.104 176.300 -0.391 0.000 1.080 432 R CA 1.049 56.880 56.100 -0.448 0.000 0.995 432 R CB -0.236 29.659 30.300 -0.675 0.000 0.875 432 R HN 0.699 nan 8.270 nan 0.000 0.462 433 Y N -0.594 119.752 120.300 0.077 0.000 2.756 433 Y HA 0.312 4.882 4.550 0.034 0.000 0.300 433 Y C 1.356 177.312 175.900 0.095 0.000 1.113 433 Y CA -0.596 57.564 58.100 0.100 0.000 1.291 433 Y CB 0.023 38.569 38.460 0.143 0.000 1.175 433 Y HN -0.155 nan 8.280 nan 0.000 0.534 434 R N 0.090 120.675 120.500 0.141 0.000 2.156 434 R HA 0.150 4.511 4.340 0.034 0.000 0.207 434 R C 0.107 176.478 176.300 0.119 0.000 1.040 434 R CA 0.672 56.848 56.100 0.128 0.000 1.013 434 R CB 0.351 30.695 30.300 0.073 0.000 0.931 434 R HN 0.240 nan 8.270 nan 0.000 0.465 435 N N 0.000 118.753 118.700 0.088 0.000 1.763 435 N HA 0.000 4.761 4.740 0.034 0.000 0.220 435 N CA 0.000 53.088 53.050 0.063 0.000 0.885 435 N CB 0.000 38.518 38.487 0.052 0.000 1.341 435 N HN 0.000 nan 8.380 nan 0.000 0.667