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 2odr_1_C DATA FIRST_RESID 4 DATA SEQUENCE REEIIEMANK DFEKAWIETK DLIKAKKINE SYPRIKPVFG KTHPVNDTIE DATA SEQUENCE NLRQAYLRMG FEEYINPVIV DERDIYKQFG PEAMAVLDRC FYLAGLPRXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXFKD LTAVSSKLTL RSHMTSGWFL TVSDLMNKKP DATA SEQUENCE LPFKLFSIDR CFRREQKEDK SHLMTYHSAS CAIAGEGVDI NDGKAIAEGL DATA SEQUENCE LSQFGFTNFK FIPDEKKSKY YTPETQTEVY AYHPKLKEWL EVATFGVYSP DATA SEQUENCE VALSKYGIDV PVMNLGLGVE RLAMISGNFA DVREMVYPQF YEHKLNDRNV DATA SEQUENCE ASMVKLDKVP XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXS ILNEIYVYDG NVIGIPEXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXKIDDIALK QIMSKNXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX ?????????? ?????????X XXXXX????? ??XXXXXXXX DATA SEQUENCE X???????XX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXX????? 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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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.307 176.300 0.011 0.000 0.893 4 R CA 0.000 56.104 56.100 0.007 0.000 0.921 4 R CB 0.000 30.305 30.300 0.008 0.000 0.687 5 E N 1.648 121.854 120.200 0.011 0.000 2.268 5 E HA -0.047 4.302 4.350 -0.001 0.000 0.195 5 E C 1.251 177.860 176.600 0.014 0.000 0.995 5 E CA 1.438 57.846 56.400 0.014 0.000 0.836 5 E CB 0.201 29.908 29.700 0.012 0.000 0.763 5 E HN 0.394 nan 8.360 nan 0.000 0.491 6 E N -0.102 120.103 120.200 0.010 0.000 2.072 6 E HA -0.160 4.190 4.350 -0.001 0.000 0.191 6 E C 2.062 178.668 176.600 0.009 0.000 0.985 6 E CA 1.191 57.596 56.400 0.008 0.000 0.801 6 E CB -0.141 29.560 29.700 0.002 0.000 0.750 6 E HN 0.377 nan 8.360 nan 0.000 0.452 7 I N 1.096 121.670 120.570 0.008 0.000 2.286 7 I HA -0.276 3.893 4.170 -0.001 0.000 0.248 7 I C 2.377 178.507 176.117 0.022 0.000 1.115 7 I CA 1.084 62.388 61.300 0.006 0.000 1.392 7 I CB -0.378 37.625 38.000 0.004 0.000 1.065 7 I HN 0.109 nan 8.210 nan 0.000 0.418 8 I N 0.619 121.208 120.570 0.032 0.000 2.163 8 I HA -0.247 3.922 4.170 -0.001 0.000 0.240 8 I C 2.505 178.653 176.117 0.051 0.000 1.081 8 I CA 1.535 62.864 61.300 0.049 0.000 1.353 8 I CB -0.444 37.581 38.000 0.042 0.000 1.054 8 I HN 0.194 nan 8.210 nan 0.000 0.407 9 E N 0.463 120.685 120.200 0.037 0.000 2.106 9 E HA -0.249 4.100 4.350 -0.001 0.000 0.192 9 E C 2.207 178.829 176.600 0.037 0.000 0.984 9 E CA 1.198 57.619 56.400 0.035 0.000 0.806 9 E CB -0.079 29.636 29.700 0.025 0.000 0.750 9 E HN 0.442 nan 8.360 nan 0.000 0.458 10 M N 0.336 119.953 119.600 0.030 0.000 2.175 10 M HA -0.122 4.357 4.480 -0.001 0.000 0.264 10 M C 2.165 178.490 176.300 0.042 0.000 1.063 10 M CA 1.601 56.916 55.300 0.026 0.000 1.119 10 M CB 0.037 32.641 32.600 0.007 0.000 1.377 10 M HN 0.087 nan 8.290 nan 0.000 0.415 11 A N 0.581 123.434 122.820 0.055 0.000 1.969 11 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 11 A C 1.614 179.308 177.584 0.184 0.000 1.169 11 A CA 1.754 53.860 52.037 0.114 0.000 0.635 11 A CB -0.765 18.320 19.000 0.140 0.000 0.810 11 A HN 0.610 nan 8.150 nan 0.000 0.445 12 N N 0.188 118.960 118.700 0.119 0.000 2.188 12 N HA -0.085 4.655 4.740 -0.001 0.000 0.184 12 N C 1.591 177.148 175.510 0.079 0.000 1.018 12 N CA 1.332 54.438 53.050 0.094 0.000 0.858 12 N CB -0.248 38.276 38.487 0.062 0.000 0.989 12 N HN 0.542 nan 8.380 nan 0.000 0.426 13 K N -0.189 120.252 120.400 0.068 0.000 1.967 13 K HA -0.060 4.259 4.320 -0.001 0.000 0.212 13 K C -0.045 176.598 176.600 0.071 0.000 1.044 13 K CA 1.019 57.339 56.287 0.055 0.000 0.942 13 K CB -0.071 32.454 32.500 0.041 0.000 0.726 13 K HN 0.100 nan 8.250 nan 0.000 0.440 14 D N -1.042 119.407 120.400 0.083 0.000 2.620 14 D HA 0.069 4.708 4.640 -0.001 0.000 0.252 14 D C -0.076 176.310 176.300 0.143 0.000 1.207 14 D CA -0.515 53.548 54.000 0.105 0.000 0.884 14 D CB 0.890 41.734 40.800 0.073 0.000 1.262 14 D HN -0.086 nan 8.370 nan 0.000 0.552 15 F N 3.488 123.464 119.950 0.042 0.000 2.060 15 F HA -0.022 4.505 4.527 -0.001 0.000 0.295 15 F C 2.026 177.898 175.800 0.120 0.000 1.120 15 F CA 1.812 59.847 58.000 0.057 0.000 1.205 15 F CB 0.102 39.110 39.000 0.013 0.000 0.986 15 F HN 0.551 nan 8.300 nan 0.000 0.470 16 E N 0.501 120.826 120.200 0.208 0.000 2.204 16 E HA -0.276 4.073 4.350 -0.001 0.000 0.195 16 E C 2.172 178.861 176.600 0.148 0.000 0.990 16 E CA 1.580 58.106 56.400 0.209 0.000 0.821 16 E CB -0.242 29.608 29.700 0.250 0.000 0.750 16 E HN 0.608 nan 8.360 nan 0.000 0.477 17 K N -0.080 120.364 120.400 0.073 0.000 2.062 17 K HA -0.001 4.318 4.320 -0.001 0.000 0.205 17 K C 2.151 178.737 176.600 -0.024 0.000 1.051 17 K CA 1.099 57.403 56.287 0.027 0.000 0.941 17 K CB -0.242 32.273 32.500 0.024 0.000 0.719 17 K HN 0.082 nan 8.250 nan 0.000 0.440 18 A N 1.159 123.948 122.820 -0.051 0.000 1.940 18 A HA -0.176 4.143 4.320 -0.001 0.000 0.219 18 A C 1.962 179.469 177.584 -0.128 0.000 1.176 18 A CA 1.444 53.422 52.037 -0.097 0.000 0.631 18 A CB -1.098 17.832 19.000 -0.117 0.000 0.814 18 A HN 0.756 nan 8.150 nan 0.000 0.446 19 W N 0.275 121.330 121.300 -0.409 0.000 2.409 19 W HA -0.032 4.627 4.660 -0.001 0.000 0.299 19 W C 1.720 178.129 176.519 -0.185 0.000 1.203 19 W CA 1.545 58.663 57.345 -0.378 0.000 1.298 19 W CB -0.199 28.951 29.460 -0.517 0.000 1.127 19 W HN 0.272 nan 8.180 nan 0.000 0.528 20 I N 0.308 120.722 120.570 -0.260 0.000 2.333 20 I HA -0.196 3.973 4.170 -0.001 0.000 0.246 20 I C 2.079 178.027 176.117 -0.281 0.000 1.106 20 I CA 1.457 62.519 61.300 -0.398 0.000 1.411 20 I CB -0.471 37.426 38.000 -0.171 0.000 1.082 20 I HN -0.060 nan 8.210 nan 0.000 0.420 21 E N -0.050 120.049 120.200 -0.169 0.000 2.274 21 E HA -0.149 4.200 4.350 -0.001 0.000 0.194 21 E C 1.968 178.489 176.600 -0.132 0.000 0.996 21 E CA 1.029 57.355 56.400 -0.125 0.000 0.840 21 E CB -0.015 29.639 29.700 -0.077 0.000 0.772 21 E HN 0.317 nan 8.360 nan 0.000 0.491 22 T N 0.870 115.329 114.554 -0.159 0.000 2.915 22 T HA -0.153 4.197 4.350 -0.001 0.000 0.269 22 T C 1.628 176.235 174.700 -0.155 0.000 1.071 22 T CA 0.912 62.929 62.100 -0.137 0.000 1.132 22 T CB -0.066 68.728 68.868 -0.124 0.000 0.878 22 T HN 0.137 nan 8.240 nan 0.000 0.479 23 K N 0.928 121.189 120.400 -0.231 0.000 2.081 23 K HA -0.261 4.059 4.320 -0.001 0.000 0.222 23 K C 1.293 177.814 176.600 -0.132 0.000 1.055 23 K CA 2.406 58.563 56.287 -0.217 0.000 0.954 23 K CB -0.286 32.067 32.500 -0.245 0.000 0.732 23 K HN 0.304 nan 8.250 nan 0.000 0.458 24 D N 0.478 120.813 120.400 -0.108 0.000 2.363 24 D HA -0.034 4.605 4.640 -0.001 0.000 0.226 24 D C 1.863 178.129 176.300 -0.057 0.000 1.020 24 D CA 0.255 54.210 54.000 -0.075 0.000 0.892 24 D CB 0.067 40.827 40.800 -0.066 0.000 0.900 24 D HN 0.286 nan 8.370 nan 0.000 0.531 25 L N 0.630 121.818 121.223 -0.059 0.000 2.012 25 L HA -0.106 4.233 4.340 -0.001 0.000 0.210 25 L C 1.088 177.937 176.870 -0.034 0.000 1.073 25 L CA 0.930 55.745 54.840 -0.041 0.000 0.748 25 L CB -0.158 41.878 42.059 -0.039 0.000 0.891 25 L HN -0.032 nan 8.230 nan 0.000 0.431 26 I N 1.377 121.924 120.570 -0.039 0.000 2.460 26 I HA -0.040 4.129 4.170 -0.001 0.000 0.297 26 I C 0.126 176.226 176.117 -0.028 0.000 1.139 26 I CA 0.179 61.462 61.300 -0.029 0.000 1.340 26 I CB -0.313 37.670 38.000 -0.029 0.000 1.444 26 I HN 0.090 nan 8.210 nan 0.000 0.557 27 K N 5.678 126.066 120.400 -0.020 0.000 2.379 27 K HA 0.451 4.770 4.320 -0.001 0.000 0.284 27 K C 0.381 176.974 176.600 -0.012 0.000 1.044 27 K CA -0.406 55.871 56.287 -0.017 0.000 0.974 27 K CB 0.949 33.441 32.500 -0.013 0.000 0.962 27 K HN 0.701 nan 8.250 nan 0.000 0.474 28 A N 3.901 126.713 122.820 -0.012 0.000 2.386 28 A HA 0.106 4.426 4.320 -0.001 0.000 0.248 28 A C -0.015 177.569 177.584 0.000 0.000 1.082 28 A CA -0.225 51.809 52.037 -0.005 0.000 0.789 28 A CB 0.268 19.265 19.000 -0.006 0.000 1.025 28 A HN 0.697 nan 8.150 nan 0.000 0.490 29 K N 0.747 121.152 120.400 0.007 0.000 2.149 29 K HA 0.171 4.491 4.320 -0.001 0.000 0.245 29 K C -0.166 176.439 176.600 0.009 0.000 1.024 29 K CA -0.179 56.114 56.287 0.010 0.000 0.899 29 K CB 0.408 32.919 32.500 0.018 0.000 1.038 29 K HN 0.625 nan 8.250 nan 0.000 0.496 30 K N 1.049 121.454 120.400 0.007 0.000 2.436 30 K HA -0.038 4.281 4.320 -0.001 0.000 0.275 30 K C 1.089 177.693 176.600 0.006 0.000 0.999 30 K CA -0.133 56.157 56.287 0.005 0.000 0.980 30 K CB 0.310 32.812 32.500 0.003 0.000 0.919 30 K HN 0.394 nan 8.250 nan 0.000 0.484 31 I N 2.662 123.235 120.570 0.004 0.000 2.502 31 I HA -0.280 3.889 4.170 -0.001 0.000 0.258 31 I C 1.486 177.603 176.117 -0.001 0.000 1.172 31 I CA 1.369 62.671 61.300 0.003 0.000 1.430 31 I CB -0.267 37.734 38.000 0.001 0.000 1.086 31 I HN 0.580 nan 8.210 nan 0.000 0.440 32 N N 0.269 118.967 118.700 -0.002 0.000 2.467 32 N HA -0.058 4.681 4.740 -0.001 0.000 0.184 32 N C 0.947 176.454 175.510 -0.004 0.000 1.106 32 N CA 0.593 53.639 53.050 -0.006 0.000 0.892 32 N CB 0.217 38.700 38.487 -0.005 0.000 0.969 32 N HN 0.448 nan 8.380 nan 0.000 0.454 33 E N -1.145 119.058 120.200 0.005 0.000 2.562 33 E HA 0.239 4.588 4.350 -0.001 0.000 0.214 33 E C 0.123 176.742 176.600 0.032 0.000 0.979 33 E CA -0.194 56.214 56.400 0.014 0.000 1.002 33 E CB 0.595 30.306 29.700 0.017 0.000 1.048 33 E HN -0.068 nan 8.360 nan 0.000 0.488 34 S N 0.861 116.579 115.700 0.029 0.000 2.592 34 S HA -0.080 4.389 4.470 -0.001 0.000 0.256 34 S C 0.569 175.219 174.600 0.084 0.000 1.369 34 S CA -0.292 57.941 58.200 0.054 0.000 0.984 34 S CB 0.177 63.398 63.200 0.036 0.000 0.919 34 S HN 0.294 nan 8.310 nan 0.000 0.576 35 Y N 4.246 124.537 120.300 -0.015 0.000 2.043 35 Y HA -0.136 4.413 4.550 -0.001 0.000 0.208 35 Y C -0.956 174.934 175.900 -0.016 0.000 0.977 35 Y CA 1.661 59.752 58.100 -0.014 0.000 0.958 35 Y CB -1.862 36.587 38.460 -0.018 0.000 0.921 35 Y HN 0.464 nan 8.280 nan 0.000 0.542 36 P HA -0.263 nan 4.420 nan 0.000 0.219 36 P C 1.323 178.362 177.300 -0.435 0.000 1.153 36 P CA 2.800 65.370 63.100 -0.884 0.000 0.865 36 P CB -0.307 31.107 31.700 -0.477 0.000 0.788 37 R N -1.157 119.207 120.500 -0.226 0.000 2.241 37 R HA 0.049 4.388 4.340 -0.001 0.000 0.224 37 R C 1.303 177.558 176.300 -0.074 0.000 1.101 37 R CA 0.088 56.117 56.100 -0.118 0.000 0.995 37 R CB -0.672 29.587 30.300 -0.067 0.000 0.870 37 R HN 0.259 nan 8.270 nan 0.000 0.463 38 I N 2.580 123.117 120.570 -0.056 0.000 2.648 38 I HA -0.082 4.088 4.170 -0.001 0.000 0.284 38 I C 0.243 176.361 176.117 0.002 0.000 1.153 38 I CA 0.457 61.769 61.300 0.019 0.000 1.426 38 I CB 0.494 38.574 38.000 0.132 0.000 1.381 38 I HN 0.087 nan 8.210 nan 0.000 0.571 39 K N 7.607 128.019 120.400 0.019 0.000 2.483 39 K HA 0.587 4.906 4.320 -0.001 0.000 0.256 39 K C -2.719 173.908 176.600 0.046 0.000 0.961 39 K CA -1.706 54.593 56.287 0.019 0.000 0.873 39 K CB 1.054 33.549 32.500 -0.009 0.000 1.107 39 K HN 0.189 nan 8.250 nan 0.000 0.432 40 P HA 0.055 nan 4.420 nan 0.000 0.269 40 P C -1.028 176.292 177.300 0.035 0.000 1.215 40 P CA -0.641 62.537 63.100 0.130 0.000 0.780 40 P CB 0.782 32.638 31.700 0.260 0.000 0.898 41 V N 3.241 123.188 119.914 0.055 0.000 2.524 41 V HA 0.545 4.664 4.120 -0.001 0.000 0.297 41 V C -0.704 175.422 176.094 0.053 0.000 1.035 41 V CA -0.297 61.961 62.300 -0.069 0.000 0.867 41 V CB 0.592 32.393 31.823 -0.036 0.000 1.004 41 V HN 0.532 nan 8.190 nan 0.000 0.426 42 F N 2.139 122.102 119.950 0.022 0.000 2.626 42 F HA 0.917 5.444 4.527 -0.001 0.000 0.311 42 F C 0.476 176.287 175.800 0.019 0.000 1.088 42 F CA -1.292 56.719 58.000 0.019 0.000 0.949 42 F CB 1.188 40.200 39.000 0.019 0.000 1.322 42 F HN 0.564 nan 8.300 nan 0.000 0.461 43 G N 1.784 110.723 108.800 0.231 0.000 2.398 43 G HA2 0.438 4.398 3.960 -0.001 0.000 0.246 43 G HA3 0.438 4.398 3.960 -0.001 0.000 0.246 43 G C -0.932 174.101 174.900 0.223 0.000 1.289 43 G CA -0.694 44.491 45.100 0.141 0.000 0.869 43 G HN 0.684 nan 8.290 nan 0.000 0.543 44 K N 0.654 121.122 120.400 0.113 0.000 2.281 44 K HA 0.676 4.996 4.320 -0.001 0.000 0.242 44 K C -0.666 175.995 176.600 0.101 0.000 0.971 44 K CA -0.760 55.611 56.287 0.139 0.000 0.834 44 K CB 2.334 34.877 32.500 0.072 0.000 1.181 44 K HN 0.448 nan 8.250 nan 0.000 0.435 45 T N -0.058 114.559 114.554 0.105 0.000 2.900 45 T HA 0.216 4.565 4.350 -0.001 0.000 0.295 45 T C -1.630 173.129 174.700 0.098 0.000 1.044 45 T CA -0.647 61.510 62.100 0.095 0.000 0.995 45 T CB 0.894 69.811 68.868 0.082 0.000 1.072 45 T HN 0.615 nan 8.240 nan 0.000 0.473 46 H N 4.903 123.978 119.070 0.008 0.000 2.502 46 H HA 0.425 4.980 4.556 -0.001 0.000 0.327 46 H C -1.541 173.781 175.328 -0.011 0.000 1.099 46 H CA -1.594 54.444 56.048 -0.017 0.000 1.323 46 H CB 1.687 31.415 29.762 -0.057 0.000 1.450 46 H HN 0.321 nan 8.280 nan 0.000 0.502 47 P HA -0.211 nan 4.420 nan 0.000 0.213 47 P C 1.553 178.827 177.300 -0.043 0.000 1.170 47 P CA 1.114 64.115 63.100 -0.166 0.000 0.898 47 P CB 0.119 31.718 31.700 -0.167 0.000 0.787 48 V N 0.647 120.548 119.914 -0.021 0.000 2.317 48 V HA -0.287 3.832 4.120 -0.001 0.000 0.251 48 V C 2.282 178.389 176.094 0.021 0.000 1.065 48 V CA 2.524 64.853 62.300 0.049 0.000 1.049 48 V CB -1.685 30.172 31.823 0.056 0.000 0.651 48 V HN 0.098 nan 8.190 nan 0.000 0.450 49 N N -0.107 118.652 118.700 0.099 0.000 2.188 49 N HA -0.124 4.615 4.740 -0.001 0.000 0.184 49 N C 1.538 177.079 175.510 0.052 0.000 1.018 49 N CA 1.329 54.397 53.050 0.030 0.000 0.858 49 N CB -0.393 38.124 38.487 0.051 0.000 0.989 49 N HN 0.479 nan 8.380 nan 0.000 0.426 50 D N -0.269 120.172 120.400 0.069 0.000 2.117 50 D HA -0.065 4.575 4.640 -0.001 0.000 0.198 50 D C 1.629 177.990 176.300 0.102 0.000 0.982 50 D CA 1.113 55.156 54.000 0.072 0.000 0.828 50 D CB -0.473 40.364 40.800 0.060 0.000 0.967 50 D HN 0.219 nan 8.370 nan 0.000 0.464 51 T N 1.356 115.980 114.554 0.118 0.000 2.684 51 T HA -0.116 4.234 4.350 -0.001 0.000 0.267 51 T C 2.243 177.054 174.700 0.185 0.000 1.036 51 T CA 0.654 62.866 62.100 0.187 0.000 1.148 51 T CB -0.270 68.688 68.868 0.149 0.000 0.863 51 T HN 0.156 nan 8.240 nan 0.000 0.436 52 I N 0.824 121.460 120.570 0.109 0.000 2.264 52 I HA -0.185 3.984 4.170 -0.001 0.000 0.248 52 I C 2.687 178.902 176.117 0.164 0.000 1.111 52 I CA 1.284 62.654 61.300 0.117 0.000 1.382 52 I CB -0.265 37.752 38.000 0.028 0.000 1.060 52 I HN 0.208 nan 8.210 nan 0.000 0.418 53 E N 1.263 121.544 120.200 0.135 0.000 2.051 53 E HA -0.167 4.183 4.350 -0.001 0.000 0.189 53 E C 1.865 178.554 176.600 0.149 0.000 0.979 53 E CA 1.351 57.830 56.400 0.132 0.000 0.803 53 E CB -0.110 29.643 29.700 0.090 0.000 0.761 53 E HN 0.325 nan 8.360 nan 0.000 0.451 54 N N 0.253 119.046 118.700 0.155 0.000 2.166 54 N HA -0.127 4.612 4.740 -0.001 0.000 0.186 54 N C 1.838 177.530 175.510 0.304 0.000 1.019 54 N CA 0.991 54.121 53.050 0.134 0.000 0.856 54 N CB -0.255 38.273 38.487 0.068 0.000 0.993 54 N HN 0.235 nan 8.380 nan 0.000 0.426 55 L N 1.193 122.668 121.223 0.421 0.000 2.005 55 L HA -0.104 4.235 4.340 -0.001 0.000 0.207 55 L C 2.488 179.543 176.870 0.308 0.000 1.072 55 L CA 1.140 56.210 54.840 0.383 0.000 0.744 55 L CB -0.374 41.875 42.059 0.317 0.000 0.895 55 L HN 0.250 nan 8.230 nan 0.000 0.433 56 R N -0.449 120.255 120.500 0.339 0.000 2.241 56 R HA -0.166 4.173 4.340 -0.001 0.000 0.224 56 R C 1.848 178.219 176.300 0.118 0.000 1.101 56 R CA 0.958 57.271 56.100 0.354 0.000 0.995 56 R CB -0.354 30.248 30.300 0.503 0.000 0.870 56 R HN 0.420 nan 8.270 nan 0.000 0.463 57 Q N 0.861 120.722 119.800 0.101 0.000 2.163 57 Q HA 0.104 4.444 4.340 -0.001 0.000 0.198 57 Q C 2.293 178.278 176.000 -0.025 0.000 0.954 57 Q CA 1.493 57.315 55.803 0.032 0.000 0.851 57 Q CB -0.133 28.619 28.738 0.022 0.000 0.928 57 Q HN 0.473 nan 8.270 nan 0.000 0.459 58 A N 0.094 122.903 122.820 -0.018 0.000 1.883 58 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 58 A C 1.942 179.388 177.584 -0.231 0.000 1.186 58 A CA 1.326 53.314 52.037 -0.081 0.000 0.624 58 A CB -0.995 18.028 19.000 0.039 0.000 0.822 58 A HN 0.364 nan 8.150 nan 0.000 0.444 59 Y N -0.228 119.881 120.300 -0.318 0.000 2.181 59 Y HA -0.158 4.391 4.550 -0.001 0.000 0.288 59 Y C 2.290 177.942 175.900 -0.413 0.000 1.146 59 Y CA 1.434 59.159 58.100 -0.624 0.000 1.164 59 Y CB -0.299 37.394 38.460 -1.278 0.000 0.982 59 Y HN 0.183 nan 8.280 nan 0.000 0.515 60 L N -0.479 120.615 121.223 -0.216 0.000 2.127 60 L HA -0.256 4.083 4.340 -0.001 0.000 0.211 60 L C 2.286 179.180 176.870 0.040 0.000 1.089 60 L CA 1.388 56.206 54.840 -0.037 0.000 0.757 60 L CB -0.343 41.729 42.059 0.021 0.000 0.899 60 L HN 0.175 nan 8.230 nan 0.000 0.434 61 R N -0.788 119.718 120.500 0.010 0.000 2.236 61 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 61 R C 1.838 178.173 176.300 0.059 0.000 1.036 61 R CA 0.721 56.837 56.100 0.026 0.000 1.001 61 R CB -0.022 30.277 30.300 -0.002 0.000 0.896 61 R HN 0.342 nan 8.270 nan 0.000 0.464 62 M N -0.536 119.124 119.600 0.100 0.000 2.563 62 M HA 0.178 4.657 4.480 -0.001 0.000 0.231 62 M C 0.702 177.195 176.300 0.321 0.000 1.136 62 M CA 0.459 55.887 55.300 0.215 0.000 1.026 62 M CB 0.938 33.685 32.600 0.246 0.000 1.597 62 M HN 0.365 nan 8.290 nan 0.000 0.495 63 G N 0.645 109.586 108.800 0.234 0.000 2.143 63 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.248 63 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.248 63 G C -0.062 174.956 174.900 0.196 0.000 0.991 63 G CA -0.353 44.846 45.100 0.165 0.000 0.689 63 G HN 0.355 nan 8.290 nan 0.000 0.522 64 F N 1.001 121.012 119.950 0.102 0.000 2.440 64 F HA 0.527 5.053 4.527 -0.001 0.000 0.323 64 F C 1.151 177.153 175.800 0.337 0.000 1.192 64 F CA -0.207 57.917 58.000 0.208 0.000 1.252 64 F CB 0.604 39.734 39.000 0.217 0.000 1.214 64 F HN 0.150 nan 8.300 nan 0.000 0.578 65 E N 0.350 120.909 120.200 0.598 0.000 2.212 65 E HA 0.257 4.606 4.350 -0.001 0.000 0.268 65 E C -1.078 175.816 176.600 0.491 0.000 0.902 65 E CA -0.875 55.818 56.400 0.488 0.000 0.779 65 E CB 2.003 31.901 29.700 0.331 0.000 1.172 65 E HN 0.493 nan 8.360 nan 0.000 0.409 66 E N 2.053 122.334 120.200 0.135 0.000 2.266 66 E HA 0.281 4.630 4.350 -0.001 0.000 0.277 66 E C -1.482 174.863 176.600 -0.425 0.000 1.018 66 E CA -0.324 55.817 56.400 -0.431 0.000 0.840 66 E CB 0.729 30.206 29.700 -0.371 0.000 1.082 66 E HN 0.380 nan 8.360 nan 0.000 0.395 67 Y N 2.076 122.194 120.300 -0.304 0.000 2.534 67 Y HA 0.406 4.955 4.550 -0.001 0.000 0.345 67 Y C -0.429 175.346 175.900 -0.208 0.000 1.031 67 Y CA -0.808 57.199 58.100 -0.155 0.000 1.022 67 Y CB 1.619 40.073 38.460 -0.010 0.000 1.292 67 Y HN 0.398 nan 8.280 nan 0.000 0.459 68 I N 3.829 124.391 120.570 -0.014 0.000 2.330 68 I HA 0.318 4.487 4.170 -0.001 0.000 0.289 68 I C -0.857 175.214 176.117 -0.076 0.000 1.001 68 I CA -0.716 60.541 61.300 -0.071 0.000 1.193 68 I CB 0.835 38.799 38.000 -0.060 0.000 1.345 68 I HN 0.565 nan 8.210 nan 0.000 0.461 69 N N 7.087 125.673 118.700 -0.189 0.000 2.489 69 N HA 0.442 5.181 4.740 -0.001 0.000 0.284 69 N C -2.472 172.949 175.510 -0.148 0.000 1.158 69 N CA -1.668 51.249 53.050 -0.221 0.000 0.965 69 N CB 0.492 38.707 38.487 -0.454 0.000 1.195 69 N HN 0.231 nan 8.380 nan 0.000 0.506 70 P HA -0.045 nan 4.420 nan 0.000 0.263 70 P C 0.606 177.860 177.300 -0.076 0.000 1.168 70 P CA 0.091 63.146 63.100 -0.075 0.000 0.759 70 P CB 0.632 32.298 31.700 -0.057 0.000 0.782 71 V N 3.316 123.198 119.914 -0.053 0.000 3.125 71 V HA 0.071 4.190 4.120 -0.001 0.000 0.249 71 V C 1.108 177.172 176.094 -0.049 0.000 1.113 71 V CA 0.742 63.023 62.300 -0.032 0.000 1.106 71 V CB -0.335 31.486 31.823 -0.002 0.000 0.768 71 V HN 0.439 nan 8.190 nan 0.000 0.468 72 I N 1.498 122.032 120.570 -0.061 0.000 2.291 72 I HA 0.275 4.444 4.170 -0.001 0.000 0.290 72 I C -0.795 175.292 176.117 -0.050 0.000 1.050 72 I CA -0.113 61.145 61.300 -0.071 0.000 1.245 72 I CB 1.285 39.243 38.000 -0.070 0.000 1.405 72 I HN -0.065 nan 8.210 nan 0.000 0.478 73 V N 5.780 125.661 119.914 -0.054 0.000 2.398 73 V HA 0.188 4.308 4.120 -0.001 0.000 0.286 73 V C 0.282 176.355 176.094 -0.035 0.000 1.026 73 V CA -0.680 61.602 62.300 -0.030 0.000 0.868 73 V CB 1.765 33.578 31.823 -0.016 0.000 0.982 73 V HN 0.636 nan 8.190 nan 0.000 0.443 74 D N 3.127 123.528 120.400 0.001 0.000 2.414 74 D HA 0.002 4.641 4.640 -0.001 0.000 0.242 74 D C 1.147 177.468 176.300 0.035 0.000 1.129 74 D CA 0.159 54.170 54.000 0.019 0.000 0.885 74 D CB 1.351 42.176 40.800 0.041 0.000 1.198 74 D HN 0.783 nan 8.370 nan 0.000 0.437 75 E N 3.330 123.566 120.200 0.060 0.000 2.086 75 E HA -0.282 4.067 4.350 -0.001 0.000 0.200 75 E C 1.815 178.533 176.600 0.198 0.000 1.012 75 E CA 1.255 57.725 56.400 0.117 0.000 0.812 75 E CB 0.214 30.064 29.700 0.250 0.000 0.743 75 E HN 0.457 nan 8.360 nan 0.000 0.453 76 R N 0.353 120.964 120.500 0.185 0.000 2.162 76 R HA -0.225 4.114 4.340 -0.001 0.000 0.245 76 R C 2.167 178.559 176.300 0.153 0.000 1.129 76 R CA 2.222 58.422 56.100 0.166 0.000 0.940 76 R CB -0.422 29.928 30.300 0.083 0.000 0.875 76 R HN 0.337 nan 8.270 nan 0.000 0.437 77 D N 0.166 120.637 120.400 0.117 0.000 2.144 77 D HA -0.120 4.519 4.640 -0.001 0.000 0.199 77 D C 1.964 178.331 176.300 0.111 0.000 0.984 77 D CA 1.091 55.172 54.000 0.135 0.000 0.834 77 D CB -0.143 40.759 40.800 0.169 0.000 0.955 77 D HN 0.308 nan 8.370 nan 0.000 0.465 78 I N 0.068 120.701 120.570 0.105 0.000 2.286 78 I HA -0.285 3.885 4.170 -0.001 0.000 0.248 78 I C 2.196 178.380 176.117 0.112 0.000 1.115 78 I CA 0.958 62.343 61.300 0.142 0.000 1.392 78 I CB -0.296 37.710 38.000 0.010 0.000 1.065 78 I HN 0.006 nan 8.210 nan 0.000 0.418 79 Y N 1.393 121.746 120.300 0.089 0.000 2.114 79 Y HA -0.304 4.246 4.550 -0.001 0.000 0.284 79 Y C 2.698 178.595 175.900 -0.004 0.000 1.143 79 Y CA 1.963 60.096 58.100 0.055 0.000 1.135 79 Y CB -0.219 38.258 38.460 0.027 0.000 0.980 79 Y HN 0.137 nan 8.280 nan 0.000 0.499 80 K N 0.224 120.680 120.400 0.094 0.000 2.283 80 K HA -0.176 4.143 4.320 -0.001 0.000 0.202 80 K C 1.635 178.123 176.600 -0.187 0.000 1.048 80 K CA 1.576 57.817 56.287 -0.077 0.000 0.948 80 K CB -0.171 32.202 32.500 -0.212 0.000 0.742 80 K HN 0.378 nan 8.250 nan 0.000 0.458 81 Q N -0.205 119.454 119.800 -0.237 0.000 2.008 81 Q HA 0.004 4.344 4.340 -0.001 0.000 0.196 81 Q C 1.388 177.013 176.000 -0.625 0.000 0.973 81 Q CA 1.554 56.962 55.803 -0.659 0.000 0.826 81 Q CB -0.001 28.177 28.738 -0.935 0.000 0.894 81 Q HN 0.360 nan 8.270 nan 0.000 0.439 82 F N -0.266 119.584 119.950 -0.166 0.000 2.765 82 F HA 0.230 4.757 4.527 -0.001 0.000 0.302 82 F C 1.613 177.409 175.800 -0.007 0.000 1.111 82 F CA 0.305 58.250 58.000 -0.091 0.000 1.359 82 F CB 0.002 38.924 39.000 -0.130 0.000 1.097 82 F HN 0.208 nan 8.300 nan 0.000 0.577 83 G N 1.777 110.654 108.800 0.129 0.000 2.665 83 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.326 83 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.326 83 G C -1.183 173.815 174.900 0.163 0.000 1.231 83 G CA 0.472 45.648 45.100 0.127 0.000 0.992 83 G HN 0.231 nan 8.290 nan 0.000 0.549 84 P HA 0.100 nan 4.420 nan 0.000 0.218 84 P C 1.442 178.809 177.300 0.112 0.000 1.149 84 P CA 1.738 64.909 63.100 0.118 0.000 0.817 84 P CB -0.141 31.615 31.700 0.093 0.000 0.785 85 E N -0.497 119.782 120.200 0.133 0.000 2.482 85 E HA 0.018 4.368 4.350 -0.001 0.000 0.196 85 E C 1.937 178.546 176.600 0.016 0.000 1.047 85 E CA 0.387 56.847 56.400 0.099 0.000 0.869 85 E CB -0.362 29.441 29.700 0.171 0.000 0.836 85 E HN 0.169 nan 8.360 nan 0.000 0.520 86 A N 2.003 124.845 122.820 0.036 0.000 1.948 86 A HA -0.284 4.035 4.320 -0.001 0.000 0.220 86 A C 2.285 179.736 177.584 -0.221 0.000 1.177 86 A CA 1.946 53.886 52.037 -0.161 0.000 0.636 86 A CB -0.694 18.124 19.000 -0.302 0.000 0.815 86 A HN 0.425 nan 8.150 nan 0.000 0.449 87 M N -1.132 118.426 119.600 -0.071 0.000 2.099 87 M HA 0.042 4.521 4.480 -0.001 0.000 0.262 87 M C 2.187 178.452 176.300 -0.059 0.000 1.067 87 M CA 1.954 57.234 55.300 -0.033 0.000 1.124 87 M CB -0.592 32.031 32.600 0.039 0.000 1.353 87 M HN 0.198 nan 8.290 nan 0.000 0.410 88 A N 0.836 123.621 122.820 -0.057 0.000 1.902 88 A HA -0.039 4.280 4.320 -0.001 0.000 0.217 88 A C 2.227 179.741 177.584 -0.118 0.000 1.181 88 A CA 2.057 54.055 52.037 -0.064 0.000 0.623 88 A CB -1.131 17.847 19.000 -0.038 0.000 0.818 88 A HN 0.430 nan 8.150 nan 0.000 0.443 89 V N -0.021 119.772 119.914 -0.202 0.000 2.283 89 V HA -0.212 3.907 4.120 -0.001 0.000 0.243 89 V C 2.516 178.467 176.094 -0.239 0.000 1.039 89 V CA 1.826 63.953 62.300 -0.288 0.000 1.016 89 V CB -0.799 30.670 31.823 -0.589 0.000 0.650 89 V HN 0.556 nan 8.190 nan 0.000 0.449 90 L N 0.368 121.465 121.223 -0.210 0.000 2.191 90 L HA -0.186 4.153 4.340 -0.001 0.000 0.212 90 L C 2.469 179.330 176.870 -0.014 0.000 1.103 90 L CA 1.750 56.520 54.840 -0.117 0.000 0.769 90 L CB -0.693 41.321 42.059 -0.074 0.000 0.908 90 L HN 0.495 nan 8.230 nan 0.000 0.438 91 D N 0.645 121.017 120.400 -0.048 0.000 2.144 91 D HA -0.196 4.443 4.640 -0.001 0.000 0.199 91 D C 1.364 177.616 176.300 -0.081 0.000 0.984 91 D CA 0.965 54.943 54.000 -0.037 0.000 0.834 91 D CB 0.250 41.024 40.800 -0.042 0.000 0.955 91 D HN 0.146 nan 8.370 nan 0.000 0.465 92 R N 0.415 120.834 120.500 -0.134 0.000 3.179 92 R HA 0.208 4.547 4.340 -0.001 0.000 0.317 92 R C -0.560 175.571 176.300 -0.281 0.000 1.331 92 R CA -0.204 55.778 56.100 -0.197 0.000 1.184 92 R CB -0.449 29.750 30.300 -0.169 0.000 1.408 92 R HN 0.149 nan 8.270 nan 0.000 0.598 93 C N -0.479 118.661 119.300 -0.266 0.000 2.630 93 C HA 0.584 5.043 4.460 -0.001 0.000 0.346 93 C C -0.035 174.742 174.990 -0.356 0.000 1.245 93 C CA -0.630 58.201 59.018 -0.312 0.000 1.804 93 C CB 1.400 28.956 27.740 -0.307 0.000 2.279 93 C HN 0.384 nan 8.230 nan 0.000 0.498 94 F N 1.167 121.060 119.950 -0.096 0.000 2.411 94 F HA 0.417 4.943 4.527 -0.001 0.000 0.352 94 F C -0.227 175.494 175.800 -0.131 0.000 1.123 94 F CA -0.417 57.550 58.000 -0.056 0.000 1.044 94 F CB 0.617 39.566 39.000 -0.084 0.000 1.135 94 F HN 0.498 nan 8.300 nan 0.000 0.461 95 Y N 3.690 124.063 120.300 0.122 0.000 2.304 95 Y HA 0.349 4.898 4.550 -0.001 0.000 0.328 95 Y C 0.123 176.039 175.900 0.027 0.000 1.123 95 Y CA -0.571 57.558 58.100 0.047 0.000 1.218 95 Y CB 0.873 39.350 38.460 0.028 0.000 1.207 95 Y HN 0.317 nan 8.280 nan 0.000 0.495 96 L N 4.379 125.665 121.223 0.104 0.000 2.315 96 L HA 0.472 4.812 4.340 -0.001 0.000 0.283 96 L C 0.266 177.168 176.870 0.053 0.000 1.089 96 L CA -0.354 54.502 54.840 0.027 0.000 0.833 96 L CB 0.106 42.147 42.059 -0.030 0.000 1.170 96 L HN 0.703 nan 8.230 nan 0.000 0.442 97 A N 2.933 125.770 122.820 0.029 0.000 2.288 97 A HA 0.960 5.279 4.320 -0.001 0.000 0.328 97 A C -0.006 177.577 177.584 -0.002 0.000 1.123 97 A CA -0.251 51.799 52.037 0.022 0.000 0.861 97 A CB 1.720 20.734 19.000 0.023 0.000 1.272 97 A HN 0.714 nan 8.150 nan 0.000 0.490 98 G N -0.578 108.222 108.800 -0.000 0.000 2.733 98 G HA2 0.530 4.490 3.960 -0.001 0.000 0.297 98 G HA3 0.530 4.490 3.960 -0.001 0.000 0.297 98 G C -1.163 173.736 174.900 -0.002 0.000 1.422 98 G CA -0.751 44.345 45.100 -0.007 0.000 0.942 98 G HN 0.680 nan 8.290 nan 0.000 0.510 99 L N 2.591 123.812 121.223 -0.003 0.000 2.410 99 L HA 0.310 4.649 4.340 -0.001 0.000 0.273 99 L C -1.251 175.621 176.870 0.003 0.000 1.152 99 L CA -1.281 53.561 54.840 0.004 0.000 0.855 99 L CB 0.832 42.894 42.059 0.004 0.000 1.129 99 L HN 0.368 nan 8.230 nan 0.000 0.463 100 P HA 0.388 nan 4.420 nan 0.000 0.276 100 P C -0.924 176.374 177.300 -0.004 0.000 1.252 100 P CA -0.576 62.527 63.100 0.006 0.000 0.802 100 P CB 1.636 33.346 31.700 0.016 0.000 1.035 172 K N 0.782 121.379 120.400 0.329 0.000 1.394 172 K HA -0.236 4.084 4.320 -0.001 0.000 0.710 172 K C -0.368 176.347 176.600 0.192 0.000 1.860 172 K CA 0.965 57.370 56.287 0.196 0.000 1.178 172 K CB -1.051 31.512 32.500 0.105 0.000 2.111 172 K HN 0.256 nan 8.250 nan 0.000 0.526 173 D N -0.049 120.405 120.400 0.089 0.000 2.746 173 D HA -0.170 4.469 4.640 -0.001 0.000 0.241 173 D C -0.731 175.597 176.300 0.047 0.000 1.140 173 D CA 1.239 55.262 54.000 0.038 0.000 0.707 173 D CB -1.148 39.647 40.800 -0.008 0.000 1.034 173 D HN 0.324 nan 8.370 nan 0.000 0.423 174 L N -0.101 121.164 121.223 0.069 0.000 2.334 174 L HA 0.460 4.800 4.340 -0.001 0.000 0.275 174 L C 1.057 177.948 176.870 0.036 0.000 1.036 174 L CA -0.629 54.256 54.840 0.075 0.000 0.807 174 L CB 1.663 43.779 42.059 0.094 0.000 1.231 174 L HN -0.135 nan 8.230 nan 0.000 0.438 175 T N 1.509 116.080 114.554 0.029 0.000 2.845 175 T HA 0.480 4.829 4.350 -0.001 0.000 0.288 175 T C 0.210 174.919 174.700 0.015 0.000 0.980 175 T CA -0.515 61.594 62.100 0.014 0.000 1.071 175 T CB 1.503 70.375 68.868 0.007 0.000 0.941 175 T HN 0.661 nan 8.240 nan 0.000 0.487 176 A N 2.884 125.708 122.820 0.007 0.000 2.425 176 A HA 0.551 4.870 4.320 -0.001 0.000 0.249 176 A C -0.024 177.563 177.584 0.005 0.000 1.084 176 A CA -0.497 51.543 52.037 0.005 0.000 0.781 176 A CB 0.195 19.195 19.000 0.000 0.000 1.019 176 A HN 0.684 nan 8.150 nan 0.000 0.490 177 V N 2.339 122.257 119.914 0.006 0.000 2.435 177 V HA 0.406 4.525 4.120 -0.001 0.000 0.290 177 V C 0.862 176.961 176.094 0.009 0.000 1.030 177 V CA -0.448 61.855 62.300 0.004 0.000 0.881 177 V CB 1.350 33.176 31.823 0.005 0.000 0.983 177 V HN 1.032 nan 8.190 nan 0.000 0.445 178 S N 2.842 118.544 115.700 0.004 0.000 2.596 178 S HA 0.273 4.742 4.470 -0.001 0.000 0.260 178 S C 0.913 175.533 174.600 0.035 0.000 1.336 178 S CA 0.325 58.537 58.200 0.021 0.000 0.993 178 S CB 0.960 64.144 63.200 -0.027 0.000 0.923 178 S HN 1.267 nan 8.310 nan 0.000 0.567 179 S N 0.253 116.006 115.700 0.087 0.000 3.082 179 S HA 0.329 4.798 4.470 -0.001 0.000 0.253 179 S C -0.101 174.580 174.600 0.135 0.000 0.961 179 S CA -0.403 57.848 58.200 0.085 0.000 1.129 179 S CB -0.193 63.043 63.200 0.059 0.000 1.083 179 S HN 0.739 nan 8.310 nan 0.000 0.605 180 K N -0.042 120.497 120.400 0.231 0.000 3.020 180 K HA -0.133 4.186 4.320 -0.001 0.000 0.266 180 K C -0.957 175.770 176.600 0.212 0.000 1.067 180 K CA 0.640 57.109 56.287 0.302 0.000 0.780 180 K CB -1.837 30.764 32.500 0.169 0.000 1.220 180 K HN 0.570 nan 8.250 nan 0.000 0.483 181 L N 0.153 121.473 121.223 0.162 0.000 2.372 181 L HA 0.370 4.709 4.340 -0.001 0.000 0.273 181 L C -0.232 176.578 176.870 -0.100 0.000 0.989 181 L CA -0.041 54.810 54.840 0.018 0.000 0.841 181 L CB 1.911 43.983 42.059 0.021 0.000 1.225 181 L HN 0.034 nan 8.230 nan 0.000 0.414 182 T N 4.457 118.883 114.554 -0.213 0.000 2.928 182 T HA 0.542 4.891 4.350 -0.001 0.000 0.284 182 T C -0.149 174.434 174.700 -0.194 0.000 1.008 182 T CA -0.380 61.513 62.100 -0.344 0.000 1.057 182 T CB 0.943 69.545 68.868 -0.444 0.000 1.018 182 T HN 0.330 nan 8.240 nan 0.000 0.493 183 L N 2.936 124.059 121.223 -0.168 0.000 2.281 183 L HA 0.411 4.750 4.340 -0.001 0.000 0.285 183 L C 0.966 177.805 176.870 -0.051 0.000 1.074 183 L CA -0.628 54.140 54.840 -0.120 0.000 0.817 183 L CB 0.733 42.697 42.059 -0.158 0.000 1.168 183 L HN 0.534 nan 8.230 nan 0.000 0.434 184 R N 1.983 122.471 120.500 -0.020 0.000 2.488 184 R HA -0.073 4.266 4.340 -0.001 0.000 0.317 184 R C 1.016 177.317 176.300 0.002 0.000 0.941 184 R CA 0.588 56.684 56.100 -0.008 0.000 1.076 184 R CB 0.597 30.899 30.300 0.003 0.000 0.917 184 R HN 0.836 nan 8.270 nan 0.000 0.407 185 S N 3.395 119.033 115.700 -0.104 0.000 2.475 185 S HA 0.051 4.520 4.470 -0.001 0.000 0.224 185 S C 0.272 174.782 174.600 -0.151 0.000 1.042 185 S CA -0.174 57.926 58.200 -0.167 0.000 0.935 185 S CB 0.199 63.180 63.200 -0.365 0.000 0.801 185 S HN 0.704 nan 8.310 nan 0.000 0.509 186 H N 1.222 120.350 119.070 0.098 0.000 2.488 186 H HA 0.402 4.957 4.556 -0.001 0.000 0.322 186 H C 0.806 176.211 175.328 0.127 0.000 1.078 186 H CA -0.707 55.432 56.048 0.151 0.000 1.260 186 H CB 1.271 31.146 29.762 0.188 0.000 1.425 186 H HN 0.169 nan 8.280 nan 0.000 0.471 187 M N 1.789 121.544 119.600 0.259 0.000 2.149 187 M HA -0.171 4.308 4.480 -0.001 0.000 0.261 187 M C 2.279 178.629 176.300 0.084 0.000 1.064 187 M CA 1.379 56.743 55.300 0.106 0.000 1.102 187 M CB -0.929 31.767 32.600 0.161 0.000 1.369 187 M HN 0.644 nan 8.290 nan 0.000 0.408 188 T N 0.137 114.892 114.554 0.335 0.000 2.759 188 T HA -0.133 4.216 4.350 -0.001 0.000 0.269 188 T C 1.927 176.751 174.700 0.206 0.000 1.042 188 T CA 2.467 64.823 62.100 0.427 0.000 1.140 188 T CB -0.269 68.880 68.868 0.468 0.000 0.864 188 T HN 0.558 nan 8.240 nan 0.000 0.455 189 S N 0.036 115.846 115.700 0.184 0.000 2.442 189 S HA 0.092 4.561 4.470 -0.001 0.000 0.236 189 S C 2.287 176.906 174.600 0.031 0.000 1.007 189 S CA 1.154 59.433 58.200 0.132 0.000 0.965 189 S CB -1.014 62.313 63.200 0.213 0.000 0.773 189 S HN 0.663 nan 8.310 nan 0.000 0.504 190 G N -0.105 108.655 108.800 -0.066 0.000 2.453 190 G HA2 0.021 3.980 3.960 -0.001 0.000 0.215 190 G HA3 0.021 3.980 3.960 -0.001 0.000 0.215 190 G C 1.056 175.835 174.900 -0.200 0.000 1.147 190 G CA 0.080 45.066 45.100 -0.190 0.000 0.802 190 G HN 0.628 nan 8.290 nan 0.000 0.535 191 W N 0.226 121.486 121.300 -0.066 0.000 2.355 191 W HA 0.072 4.731 4.660 -0.001 0.000 0.309 191 W C 2.261 178.631 176.519 -0.249 0.000 1.206 191 W CA -0.036 57.229 57.345 -0.135 0.000 1.284 191 W CB -0.379 29.044 29.460 -0.061 0.000 1.145 191 W HN 0.130 nan 8.180 nan 0.000 0.502 192 F N 0.425 120.301 119.950 -0.123 0.000 2.087 192 F HA -0.329 4.197 4.527 -0.001 0.000 0.299 192 F C 2.244 177.722 175.800 -0.536 0.000 1.100 192 F CA 1.532 59.213 58.000 -0.531 0.000 1.226 192 F CB -0.997 37.391 39.000 -1.020 0.000 0.983 192 F HN -0.189 nan 8.300 nan 0.000 0.479 193 L N -1.087 120.015 121.223 -0.203 0.000 2.027 193 L HA -0.212 4.127 4.340 -0.001 0.000 0.206 193 L C 2.401 179.249 176.870 -0.038 0.000 1.074 193 L CA 1.693 56.470 54.840 -0.104 0.000 0.745 193 L CB -1.163 40.865 42.059 -0.052 0.000 0.898 193 L HN 0.098 nan 8.230 nan 0.000 0.433 194 T N -0.493 114.039 114.554 -0.037 0.000 2.674 194 T HA -0.149 4.200 4.350 -0.001 0.000 0.265 194 T C 2.004 176.666 174.700 -0.064 0.000 1.039 194 T CA 1.473 63.545 62.100 -0.045 0.000 1.150 194 T CB -0.259 68.579 68.868 -0.051 0.000 0.864 194 T HN 0.038 nan 8.240 nan 0.000 0.427 195 V N 1.379 121.286 119.914 -0.012 0.000 2.343 195 V HA -0.182 3.938 4.120 -0.001 0.000 0.247 195 V C 2.725 178.847 176.094 0.048 0.000 1.051 195 V CA 1.949 64.243 62.300 -0.011 0.000 1.036 195 V CB -0.984 30.887 31.823 0.080 0.000 0.654 195 V HN 0.515 nan 8.190 nan 0.000 0.451 196 S N -0.425 115.316 115.700 0.069 0.000 2.368 196 S HA -0.328 4.142 4.470 -0.001 0.000 0.226 196 S C 1.952 176.612 174.600 0.101 0.000 1.044 196 S CA 2.218 60.499 58.200 0.135 0.000 1.062 196 S CB -0.558 62.770 63.200 0.212 0.000 0.931 196 S HN 0.683 nan 8.310 nan 0.000 0.440 197 D N 0.050 120.485 120.400 0.059 0.000 2.312 197 D HA 0.021 4.660 4.640 -0.001 0.000 0.211 197 D C 1.785 178.096 176.300 0.017 0.000 0.964 197 D CA 0.517 54.543 54.000 0.043 0.000 0.877 197 D CB 0.047 40.866 40.800 0.031 0.000 0.924 197 D HN 0.419 nan 8.370 nan 0.000 0.515 198 L N 0.170 121.377 121.223 -0.027 0.000 2.270 198 L HA 0.018 4.357 4.340 -0.001 0.000 0.210 198 L C 1.124 178.027 176.870 0.055 0.000 1.104 198 L CA 0.174 54.966 54.840 -0.080 0.000 0.804 198 L CB -0.022 41.807 42.059 -0.383 0.000 0.937 198 L HN -0.039 nan 8.230 nan 0.000 0.450 199 M N 1.311 120.987 119.600 0.126 0.000 2.248 199 M HA -0.026 4.453 4.480 -0.001 0.000 0.345 199 M C 0.527 176.900 176.300 0.121 0.000 1.243 199 M CA 0.653 56.059 55.300 0.177 0.000 1.090 199 M CB 0.166 32.862 32.600 0.159 0.000 1.683 199 M HN 0.285 nan 8.290 nan 0.000 0.450 200 N N 1.337 120.109 118.700 0.120 0.000 2.800 200 N HA -0.199 4.541 4.740 -0.001 0.000 0.250 200 N C 0.196 175.751 175.510 0.075 0.000 1.078 200 N CA 1.428 54.529 53.050 0.085 0.000 0.804 200 N CB -0.850 37.677 38.487 0.067 0.000 1.135 200 N HN 0.655 nan 8.380 nan 0.000 0.565 201 K N 0.339 120.791 120.400 0.086 0.000 2.448 201 K HA 0.189 4.509 4.320 -0.001 0.000 0.220 201 K C 0.573 177.225 176.600 0.086 0.000 1.259 201 K CA -0.062 56.266 56.287 0.068 0.000 0.810 201 K CB 0.557 33.086 32.500 0.049 0.000 1.540 201 K HN 0.002 nan 8.250 nan 0.000 0.434 202 K N 3.458 123.921 120.400 0.105 0.000 2.297 202 K HA 0.177 4.496 4.320 -0.001 0.000 0.286 202 K C -2.496 174.260 176.600 0.261 0.000 1.053 202 K CA -2.067 54.306 56.287 0.143 0.000 0.940 202 K CB 0.860 33.384 32.500 0.040 0.000 1.019 202 K HN -0.057 nan 8.250 nan 0.000 0.475 203 P HA 0.021 nan 4.420 nan 0.000 0.271 203 P C -0.675 176.720 177.300 0.158 0.000 1.216 203 P CA -0.203 62.984 63.100 0.145 0.000 0.771 203 P CB 0.631 32.382 31.700 0.085 0.000 0.864 204 L N 4.967 126.182 121.223 -0.014 0.000 2.466 204 L HA 0.390 4.729 4.340 -0.001 0.000 0.257 204 L C -1.201 175.564 176.870 -0.176 0.000 1.189 204 L CA -1.291 53.376 54.840 -0.288 0.000 0.813 204 L CB -0.823 41.004 42.059 -0.386 0.000 1.118 204 L HN 0.410 nan 8.230 nan 0.000 0.471 205 P HA 0.400 nan 4.420 nan 0.000 0.278 205 P C -1.472 175.626 177.300 -0.337 0.000 1.266 205 P CA -0.352 62.488 63.100 -0.433 0.000 0.807 205 P CB 0.831 32.359 31.700 -0.286 0.000 1.094 206 F N -2.084 117.800 119.950 -0.109 0.000 2.561 206 F HA 0.560 5.086 4.527 -0.001 0.000 0.313 206 F C -0.194 175.483 175.800 -0.205 0.000 1.126 206 F CA -1.331 56.597 58.000 -0.120 0.000 0.918 206 F CB 1.569 40.529 39.000 -0.067 0.000 1.199 206 F HN -0.014 nan 8.300 nan 0.000 0.444 207 K N 4.668 125.020 120.400 -0.080 0.000 2.253 207 K HA 0.671 4.990 4.320 -0.001 0.000 0.277 207 K C -1.168 175.402 176.600 -0.050 0.000 1.053 207 K CA -0.427 55.616 56.287 -0.408 0.000 0.892 207 K CB 1.490 33.292 32.500 -1.163 0.000 1.102 207 K HN 0.660 nan 8.250 nan 0.000 0.469 208 L N 4.593 125.883 121.223 0.112 0.000 2.365 208 L HA 0.630 4.969 4.340 -0.001 0.000 0.273 208 L C -0.505 176.595 176.870 0.385 0.000 1.000 208 L CA -1.219 53.770 54.840 0.248 0.000 0.819 208 L CB 0.909 42.890 42.059 -0.130 0.000 1.284 208 L HN 0.578 nan 8.230 nan 0.000 0.418 209 F N 0.530 120.676 119.950 0.327 0.000 2.620 209 F HA 0.853 5.380 4.527 -0.001 0.000 0.320 209 F C -0.509 175.459 175.800 0.280 0.000 1.069 209 F CA -0.870 57.164 58.000 0.057 0.000 0.953 209 F CB 2.197 40.790 39.000 -0.680 0.000 1.322 209 F HN 0.364 nan 8.300 nan 0.000 0.479 210 S N 2.729 118.445 115.700 0.027 0.000 2.550 210 S HA 0.554 5.023 4.470 -0.001 0.000 0.274 210 S C -1.684 172.954 174.600 0.064 0.000 1.110 210 S CA -0.503 57.632 58.200 -0.108 0.000 1.013 210 S CB 0.375 63.492 63.200 -0.138 0.000 1.152 210 S HN 0.681 nan 8.310 nan 0.000 0.450 211 I N 4.482 125.120 120.570 0.113 0.000 2.315 211 I HA 0.690 4.859 4.170 -0.001 0.000 0.291 211 I C 0.200 176.389 176.117 0.121 0.000 1.006 211 I CA 0.147 61.555 61.300 0.180 0.000 1.265 211 I CB 1.421 39.574 38.000 0.254 0.000 1.387 211 I HN 0.621 nan 8.210 nan 0.000 0.475 212 D N 3.880 124.356 120.400 0.126 0.000 2.692 212 D HA 0.338 4.977 4.640 -0.001 0.000 0.290 212 D C -1.020 175.310 176.300 0.049 0.000 1.281 212 D CA -0.842 53.209 54.000 0.086 0.000 0.804 212 D CB 1.646 42.443 40.800 -0.005 0.000 1.331 212 D HN 0.318 nan 8.370 nan 0.000 0.432 213 R N 0.039 120.506 120.500 -0.056 0.000 2.459 213 R HA 0.731 5.070 4.340 -0.001 0.000 0.281 213 R C -0.930 175.147 176.300 -0.371 0.000 1.050 213 R CA -0.115 55.777 56.100 -0.346 0.000 1.055 213 R CB 0.714 30.809 30.300 -0.341 0.000 1.045 213 R HN 0.432 nan 8.270 nan 0.000 0.495 214 C N 2.492 121.319 119.300 -0.788 0.000 3.173 214 C HA 0.600 5.060 4.460 -0.001 0.000 0.310 214 C C -1.710 172.497 174.990 -1.304 0.000 1.306 214 C CA -0.732 57.855 59.018 -0.719 0.000 1.426 214 C CB 1.454 28.916 27.740 -0.464 0.000 1.800 214 C HN 0.750 nan 8.230 nan 0.000 0.470 215 F N 1.664 121.326 119.950 -0.480 0.000 2.557 215 F HA 0.674 5.200 4.527 -0.002 0.000 0.316 215 F C 0.075 175.859 175.800 -0.026 0.000 1.141 215 F CA -0.516 57.370 58.000 -0.189 0.000 0.922 215 F CB 1.210 40.244 39.000 0.056 0.000 1.194 215 F HN 0.325 nan 8.300 nan 0.000 0.443 216 R N 2.614 123.258 120.500 0.241 0.000 2.538 216 R HA 0.468 4.807 4.340 -0.001 0.000 0.292 216 R C -0.770 175.425 176.300 -0.174 0.000 1.008 216 R CA -1.020 55.094 56.100 0.023 0.000 0.896 216 R CB 1.771 32.166 30.300 0.158 0.000 1.187 216 R HN 0.826 nan 8.270 nan 0.000 0.440 217 R N 2.552 122.652 120.500 -0.666 0.000 2.484 217 R HA 0.014 4.353 4.340 -0.001 0.000 0.293 217 R C -0.837 175.328 176.300 -0.224 0.000 1.023 217 R CA 0.698 56.351 56.100 -0.745 0.000 1.037 217 R CB 0.602 30.431 30.300 -0.784 0.000 0.951 217 R HN 0.463 nan 8.270 nan 0.000 0.418 218 E N 3.847 124.021 120.200 -0.044 0.000 2.241 218 E HA 0.033 4.383 4.350 -0.001 0.000 0.263 218 E C -0.180 176.438 176.600 0.030 0.000 0.882 218 E CA -0.525 55.872 56.400 -0.006 0.000 0.769 218 E CB 1.979 31.710 29.700 0.052 0.000 1.185 218 E HN 0.689 nan 8.360 nan 0.000 0.415 219 Q N 1.191 120.992 119.800 0.000 0.000 2.248 219 Q HA -0.108 4.232 4.340 -0.001 0.000 0.208 219 Q C -0.013 176.013 176.000 0.044 0.000 0.984 219 Q CA 1.349 57.164 55.803 0.020 0.000 0.875 219 Q CB 0.245 28.985 28.738 0.005 0.000 0.910 219 Q HN 0.179 nan 8.270 nan 0.000 0.433 220 K N 0.058 120.493 120.400 0.059 0.000 2.579 220 K HA 0.173 4.492 4.320 -0.001 0.000 0.257 220 K C -1.575 175.098 176.600 0.123 0.000 0.950 220 K CA -0.192 56.143 56.287 0.081 0.000 0.862 220 K CB 1.821 34.365 32.500 0.074 0.000 1.317 220 K HN -0.040 nan 8.250 nan 0.000 0.436 221 E N 1.914 122.191 120.200 0.128 0.000 2.374 221 E HA 0.078 4.427 4.350 -0.001 0.000 0.260 221 E C -0.315 176.373 176.600 0.147 0.000 1.101 221 E CA 0.099 56.596 56.400 0.162 0.000 0.907 221 E CB 0.811 30.603 29.700 0.154 0.000 1.014 221 E HN 0.589 nan 8.360 nan 0.000 0.427 222 D N -0.303 120.182 120.400 0.142 0.000 3.557 222 D HA -0.034 4.606 4.640 -0.001 0.000 0.331 222 D C 0.489 176.822 176.300 0.056 0.000 1.442 222 D CA -0.605 53.451 54.000 0.093 0.000 0.971 222 D CB -0.309 40.535 40.800 0.073 0.000 1.423 222 D HN 0.382 nan 8.370 nan 0.000 0.604 223 K N -0.167 120.237 120.400 0.007 0.000 2.211 223 K HA -0.027 4.293 4.320 -0.001 0.000 0.203 223 K C 1.023 177.577 176.600 -0.078 0.000 1.050 223 K CA 1.858 58.133 56.287 -0.020 0.000 0.945 223 K CB -0.251 32.237 32.500 -0.020 0.000 0.732 223 K HN 0.303 nan 8.250 nan 0.000 0.451 224 S N -0.380 115.198 115.700 -0.204 0.000 2.701 224 S HA 0.192 4.661 4.470 -0.001 0.000 0.242 224 S C -0.466 173.846 174.600 -0.480 0.000 1.025 224 S CA -0.921 57.068 58.200 -0.352 0.000 1.016 224 S CB -0.060 62.858 63.200 -0.470 0.000 0.977 224 S HN 0.272 nan 8.310 nan 0.000 0.546 225 H N 0.525 119.620 119.070 0.041 0.000 2.877 225 H HA 0.600 5.155 4.556 -0.001 0.000 0.347 225 H C -1.194 174.188 175.328 0.090 0.000 1.042 225 H CA -0.648 55.425 56.048 0.042 0.000 1.276 225 H CB 1.343 31.128 29.762 0.039 0.000 1.681 225 H HN 0.185 nan 8.280 nan 0.000 0.521 226 L N 2.251 123.620 121.223 0.243 0.000 2.354 226 L HA 0.382 4.721 4.340 -0.001 0.000 0.264 226 L C 1.366 178.418 176.870 0.303 0.000 1.008 226 L CA -0.724 54.271 54.840 0.259 0.000 0.819 226 L CB 2.450 44.666 42.059 0.261 0.000 1.339 226 L HN 0.482 nan 8.230 nan 0.000 0.420 227 M N -0.255 119.513 119.600 0.281 0.000 2.236 227 M HA 0.031 4.511 4.480 -0.001 0.000 0.266 227 M C 0.243 176.690 176.300 0.246 0.000 1.070 227 M CA 1.131 56.632 55.300 0.334 0.000 1.137 227 M CB -0.036 32.783 32.600 0.365 0.000 1.378 227 M HN 0.627 nan 8.290 nan 0.000 0.426 228 T N 0.111 114.705 114.554 0.066 0.000 2.945 228 T HA 0.576 4.925 4.350 -0.001 0.000 0.286 228 T C -0.931 173.631 174.700 -0.231 0.000 1.025 228 T CA -0.501 61.349 62.100 -0.418 0.000 1.039 228 T CB 1.462 70.049 68.868 -0.468 0.000 1.068 228 T HN 0.292 nan 8.240 nan 0.000 0.497 229 Y N -1.822 118.209 120.300 -0.447 0.000 2.852 229 Y HA 0.618 5.167 4.550 -0.001 0.000 0.350 229 Y C -1.577 174.018 175.900 -0.508 0.000 1.272 229 Y CA -1.600 56.316 58.100 -0.307 0.000 1.086 229 Y CB 0.573 38.977 38.460 -0.094 0.000 1.408 229 Y HN 0.670 nan 8.280 nan 0.000 0.447 230 H N 0.055 119.221 119.070 0.160 0.000 2.572 230 H HA 0.742 5.298 4.556 -0.001 0.000 0.359 230 H C -1.122 174.327 175.328 0.202 0.000 1.134 230 H CA -0.871 55.236 56.048 0.097 0.000 1.187 230 H CB 2.140 31.936 29.762 0.055 0.000 1.597 230 H HN 0.727 nan 8.280 nan 0.000 0.524 231 S N 1.728 117.597 115.700 0.281 0.000 2.561 231 S HA 0.721 5.190 4.470 -0.001 0.000 0.303 231 S C -0.720 174.023 174.600 0.238 0.000 1.110 231 S CA -0.680 57.675 58.200 0.260 0.000 1.034 231 S CB 0.447 63.811 63.200 0.274 0.000 1.010 231 S HN 0.844 nan 8.310 nan 0.000 0.482 232 A N 3.437 126.405 122.820 0.247 0.000 2.328 232 A HA 0.749 5.068 4.320 -0.001 0.000 0.284 232 A C 0.166 177.946 177.584 0.328 0.000 1.160 232 A CA -0.389 51.829 52.037 0.301 0.000 0.818 232 A CB 0.676 19.872 19.000 0.327 0.000 1.087 232 A HN 0.828 nan 8.150 nan 0.000 0.504 233 S N 0.012 115.908 115.700 0.327 0.000 2.537 233 S HA 0.668 5.137 4.470 -0.001 0.000 0.270 233 S C -0.796 174.025 174.600 0.367 0.000 1.142 233 S CA -0.037 58.411 58.200 0.413 0.000 0.870 233 S CB 0.985 64.510 63.200 0.542 0.000 1.112 233 S HN 1.833 nan 8.310 nan 0.000 0.466 234 C N 1.886 121.342 119.300 0.260 0.000 3.090 234 C HA 1.030 5.489 4.460 -0.001 0.000 0.305 234 C C -0.514 174.255 174.990 -0.368 0.000 1.292 234 C CA -0.599 58.415 59.018 -0.007 0.000 1.482 234 C CB 0.541 28.314 27.740 0.054 0.000 1.897 234 C HN 1.175 nan 8.230 nan 0.000 0.469 235 A N 1.976 124.385 122.820 -0.686 0.000 2.381 235 A HA 0.840 5.159 4.320 -0.001 0.000 0.299 235 A C -1.057 176.340 177.584 -0.312 0.000 1.049 235 A CA -0.452 51.157 52.037 -0.712 0.000 0.715 235 A CB 0.732 18.955 19.000 -1.296 0.000 1.222 235 A HN 0.946 nan 8.150 nan 0.000 0.428 236 I N 2.377 122.820 120.570 -0.211 0.000 2.382 236 I HA 0.542 4.711 4.170 -0.001 0.000 0.286 236 I C 0.364 176.374 176.117 -0.179 0.000 1.002 236 I CA -0.391 60.809 61.300 -0.167 0.000 1.135 236 I CB 1.783 39.688 38.000 -0.157 0.000 1.288 236 I HN 0.721 nan 8.210 nan 0.000 0.448 237 A N 4.941 127.644 122.820 -0.195 0.000 2.318 237 A HA 0.972 5.291 4.320 -0.001 0.000 0.324 237 A C -0.004 177.327 177.584 -0.421 0.000 1.170 237 A CA -0.408 51.469 52.037 -0.266 0.000 0.810 237 A CB 1.394 20.280 19.000 -0.190 0.000 1.198 237 A HN 0.902 nan 8.150 nan 0.000 0.484 238 G N 0.570 109.199 108.800 -0.285 0.000 2.368 238 G HA2 0.447 4.406 3.960 -0.001 0.000 0.293 238 G HA3 0.447 4.406 3.960 -0.001 0.000 0.293 238 G C -1.291 173.509 174.900 -0.165 0.000 1.467 238 G CA -0.829 44.112 45.100 -0.266 0.000 0.804 238 G HN 0.773 nan 8.290 nan 0.000 0.535 239 E N -0.239 119.877 120.200 -0.139 0.000 2.465 239 E HA 0.419 4.769 4.350 -0.001 0.000 0.260 239 E C 1.346 177.891 176.600 -0.091 0.000 0.980 239 E CA 1.939 58.282 56.400 -0.096 0.000 0.927 239 E CB 0.402 30.053 29.700 -0.081 0.000 0.934 239 E HN 2.043 nan 8.360 nan 0.000 0.459 240 G N 2.771 111.527 108.800 -0.074 0.000 2.160 240 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.251 240 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.251 240 G C 0.092 174.941 174.900 -0.085 0.000 1.008 240 G CA 0.203 45.261 45.100 -0.070 0.000 0.724 240 G HN 0.466 nan 8.290 nan 0.000 0.514 241 V N 1.683 121.538 119.914 -0.097 0.000 2.614 241 V HA 0.594 4.713 4.120 -0.001 0.000 0.291 241 V C 0.448 176.480 176.094 -0.102 0.000 1.049 241 V CA 0.430 62.661 62.300 -0.115 0.000 1.038 241 V CB 1.420 33.162 31.823 -0.135 0.000 0.980 241 V HN 0.698 nan 8.190 nan 0.000 0.481 242 D N 2.970 123.299 120.400 -0.118 0.000 2.946 242 D HA 0.238 4.877 4.640 -0.001 0.000 0.337 242 D C 0.915 177.133 176.300 -0.137 0.000 1.332 242 D CA -0.772 53.166 54.000 -0.104 0.000 0.935 242 D CB 0.801 41.552 40.800 -0.081 0.000 1.440 242 D HN 0.215 nan 8.370 nan 0.000 0.540 243 I N 0.276 120.785 120.570 -0.101 0.000 2.236 243 I HA -0.294 3.875 4.170 -0.001 0.000 0.249 243 I C 1.709 177.671 176.117 -0.257 0.000 1.102 243 I CA 1.245 62.489 61.300 -0.093 0.000 1.365 243 I CB -0.478 37.518 38.000 -0.006 0.000 1.051 243 I HN 0.330 nan 8.210 nan 0.000 0.420 244 N N 0.829 119.398 118.700 -0.217 0.000 2.149 244 N HA -0.205 4.534 4.740 -0.001 0.000 0.188 244 N C 1.335 176.657 175.510 -0.313 0.000 1.019 244 N CA 1.502 54.401 53.050 -0.252 0.000 0.857 244 N CB -0.423 37.965 38.487 -0.164 0.000 0.997 244 N HN 0.454 nan 8.380 nan 0.000 0.426 245 D N 0.565 120.795 120.400 -0.284 0.000 2.144 245 D HA -0.087 4.552 4.640 -0.001 0.000 0.199 245 D C 1.985 178.033 176.300 -0.420 0.000 0.984 245 D CA 0.999 54.833 54.000 -0.276 0.000 0.834 245 D CB -0.378 40.296 40.800 -0.210 0.000 0.955 245 D HN 0.320 nan 8.370 nan 0.000 0.465 246 G N 1.341 109.725 108.800 -0.694 0.000 2.446 246 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.217 246 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.217 246 G C 1.684 175.760 174.900 -1.373 0.000 1.168 246 G CA 0.679 44.956 45.100 -1.373 0.000 0.771 246 G HN 0.265 nan 8.290 nan 0.000 0.551 247 K N 0.566 120.269 120.400 -1.161 0.000 2.097 247 K HA 0.114 4.433 4.320 -0.001 0.000 0.205 247 K C 2.923 179.291 176.600 -0.387 0.000 1.050 247 K CA 0.917 56.663 56.287 -0.901 0.000 0.938 247 K CB -0.179 31.675 32.500 -1.077 0.000 0.718 247 K HN 0.272 nan 8.250 nan 0.000 0.442 248 A N 1.317 123.935 122.820 -0.338 0.000 1.898 248 A HA -0.110 4.210 4.320 -0.001 0.000 0.216 248 A C 2.109 179.599 177.584 -0.158 0.000 1.181 248 A CA 1.206 53.126 52.037 -0.195 0.000 0.620 248 A CB -0.476 18.432 19.000 -0.155 0.000 0.819 248 A HN 0.151 nan 8.150 nan 0.000 0.442 249 I N -0.387 120.084 120.570 -0.166 0.000 2.286 249 I HA -0.194 3.975 4.170 -0.001 0.000 0.245 249 I C 2.972 179.005 176.117 -0.140 0.000 1.104 249 I CA 0.815 62.051 61.300 -0.106 0.000 1.397 249 I CB -0.390 37.589 38.000 -0.034 0.000 1.072 249 I HN 0.333 nan 8.210 nan 0.000 0.417 250 A N 0.591 123.335 122.820 -0.127 0.000 1.927 250 A HA -0.330 3.989 4.320 -0.001 0.000 0.220 250 A C 2.300 179.784 177.584 -0.168 0.000 1.185 250 A CA 2.451 54.477 52.037 -0.017 0.000 0.639 250 A CB -0.750 18.412 19.000 0.270 0.000 0.820 250 A HN 0.550 nan 8.150 nan 0.000 0.451 251 E N -1.003 119.001 120.200 -0.328 0.000 2.028 251 E HA -0.055 4.294 4.350 -0.001 0.000 0.190 251 E C 2.170 178.611 176.600 -0.266 0.000 0.984 251 E CA 0.927 56.920 56.400 -0.678 0.000 0.800 251 E CB -0.499 28.875 29.700 -0.544 0.000 0.758 251 E HN 0.474 nan 8.360 nan 0.000 0.448 252 G N 1.264 109.973 108.800 -0.152 0.000 2.442 252 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.219 252 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.219 252 G C 1.503 176.373 174.900 -0.051 0.000 1.141 252 G CA 0.908 45.966 45.100 -0.069 0.000 0.763 252 G HN 0.254 nan 8.290 nan 0.000 0.554 253 L N 0.046 121.201 121.223 -0.113 0.000 1.993 253 L HA 0.188 4.527 4.340 -0.001 0.000 0.206 253 L C 2.778 179.718 176.870 0.118 0.000 1.074 253 L CA 1.226 55.992 54.840 -0.124 0.000 0.746 253 L CB -0.314 41.553 42.059 -0.320 0.000 0.896 253 L HN 0.159 nan 8.230 nan 0.000 0.435 254 L N -0.780 120.523 121.223 0.134 0.000 2.275 254 L HA -0.130 4.210 4.340 -0.001 0.000 0.215 254 L C 2.545 179.796 176.870 0.635 0.000 1.119 254 L CA 1.099 56.154 54.840 0.360 0.000 0.790 254 L CB -0.652 41.600 42.059 0.323 0.000 0.919 254 L HN 0.471 nan 8.230 nan 0.000 0.443 255 S N -1.052 114.953 115.700 0.507 0.000 2.428 255 S HA -0.190 4.279 4.470 -0.001 0.000 0.230 255 S C 1.732 176.500 174.600 0.280 0.000 1.014 255 S CA 0.465 58.935 58.200 0.450 0.000 0.957 255 S CB -0.260 63.140 63.200 0.334 0.000 0.784 255 S HN 0.473 nan 8.310 nan 0.000 0.499 256 Q N -0.290 119.668 119.800 0.263 0.000 2.515 256 Q HA 0.159 4.498 4.340 -0.001 0.000 0.212 256 Q C -0.208 175.809 176.000 0.027 0.000 0.970 256 Q CA 0.582 56.457 55.803 0.121 0.000 0.941 256 Q CB -0.189 28.588 28.738 0.065 0.000 0.998 256 Q HN 0.656 nan 8.270 nan 0.000 0.518 257 F N -1.009 119.018 119.950 0.129 0.000 2.791 257 F HA 0.320 4.846 4.527 -0.001 0.000 0.308 257 F C 1.122 176.900 175.800 -0.037 0.000 1.138 257 F CA -0.076 57.987 58.000 0.104 0.000 1.294 257 F CB 0.962 40.108 39.000 0.243 0.000 0.975 257 F HN 0.020 nan 8.300 nan 0.000 0.512 258 G N -0.048 108.772 108.800 0.032 0.000 2.155 258 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.257 258 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.257 258 G C 0.172 174.732 174.900 -0.566 0.000 0.983 258 G CA -0.306 44.652 45.100 -0.235 0.000 0.676 258 G HN 0.251 nan 8.290 nan 0.000 0.528 259 F N 0.449 120.320 119.950 -0.132 0.000 2.412 259 F HA 0.509 5.035 4.527 -0.001 0.000 0.348 259 F C 1.754 177.388 175.800 -0.277 0.000 1.102 259 F CA 0.672 58.508 58.000 -0.274 0.000 1.196 259 F CB 1.439 40.325 39.000 -0.190 0.000 1.144 259 F HN -0.017 nan 8.300 nan 0.000 0.541 260 T N 0.552 114.987 114.554 -0.198 0.000 3.044 260 T HA 0.027 4.376 4.350 -0.001 0.000 0.237 260 T C 0.471 175.060 174.700 -0.186 0.000 1.001 260 T CA 0.284 62.308 62.100 -0.128 0.000 1.160 260 T CB -0.044 68.770 68.868 -0.090 0.000 0.889 260 T HN 0.328 nan 8.240 nan 0.000 0.442 261 N N -0.157 118.297 118.700 -0.409 0.000 2.471 261 N HA 0.596 5.335 4.740 -0.001 0.000 0.288 261 N C -1.805 173.354 175.510 -0.584 0.000 1.220 261 N CA -0.755 52.123 53.050 -0.287 0.000 0.893 261 N CB 1.113 39.467 38.487 -0.222 0.000 1.256 261 N HN 0.041 nan 8.380 nan 0.000 0.534 262 F N -0.094 120.034 119.950 0.297 0.000 2.596 262 F HA 0.436 4.962 4.527 -0.001 0.000 0.311 262 F C 0.058 175.872 175.800 0.024 0.000 1.116 262 F CA -0.765 57.343 58.000 0.181 0.000 0.957 262 F CB 1.870 40.802 39.000 -0.112 0.000 1.250 262 F HN 0.081 nan 8.300 nan 0.000 0.444 263 K N 2.164 122.575 120.400 0.018 0.000 2.318 263 K HA 0.645 4.964 4.320 -0.001 0.000 0.249 263 K C -1.609 174.774 176.600 -0.361 0.000 0.942 263 K CA -0.790 55.361 56.287 -0.227 0.000 0.808 263 K CB 2.356 34.625 32.500 -0.384 0.000 1.189 263 K HN 0.487 nan 8.250 nan 0.000 0.428 264 F N 2.734 122.759 119.950 0.125 0.000 2.550 264 F HA 0.374 4.900 4.527 -0.001 0.000 0.348 264 F C 0.001 175.815 175.800 0.024 0.000 1.219 264 F CA -0.730 57.340 58.000 0.116 0.000 1.203 264 F CB 0.431 39.526 39.000 0.158 0.000 1.436 264 F HN 0.194 nan 8.300 nan 0.000 0.541 265 I N 4.145 124.794 120.570 0.132 0.000 2.496 265 I HA 0.162 4.332 4.170 -0.001 0.000 0.285 265 I C -2.110 174.027 176.117 0.033 0.000 1.080 265 I CA -1.815 59.507 61.300 0.036 0.000 1.404 265 I CB 0.655 38.638 38.000 -0.028 0.000 1.403 265 I HN 0.152 nan 8.210 nan 0.000 0.539 266 P HA 0.021 nan 4.420 nan 0.000 0.271 266 P C -0.825 176.465 177.300 -0.016 0.000 1.216 266 P CA -0.245 62.837 63.100 -0.029 0.000 0.771 266 P CB 0.462 32.148 31.700 -0.023 0.000 0.864 267 D N 2.342 122.723 120.400 -0.031 0.000 2.343 267 D HA -0.008 4.631 4.640 -0.001 0.000 0.255 267 D C 0.972 177.279 176.300 0.011 0.000 1.187 267 D CA 0.089 54.089 54.000 0.001 0.000 0.875 267 D CB 0.535 41.333 40.800 -0.004 0.000 1.136 267 D HN 0.329 nan 8.370 nan 0.000 0.469 268 E N 2.664 122.878 120.200 0.023 0.000 2.265 268 E HA -0.176 4.173 4.350 -0.001 0.000 0.196 268 E C 1.421 178.040 176.600 0.031 0.000 0.996 268 E CA 0.721 57.134 56.400 0.023 0.000 0.832 268 E CB 0.347 30.061 29.700 0.023 0.000 0.756 268 E HN 0.495 nan 8.360 nan 0.000 0.491 269 K N 0.945 121.370 120.400 0.042 0.000 2.001 269 K HA -0.143 4.177 4.320 -0.001 0.000 0.214 269 K C 0.439 177.071 176.600 0.054 0.000 1.050 269 K CA 1.009 57.328 56.287 0.054 0.000 0.934 269 K CB -0.102 32.442 32.500 0.073 0.000 0.718 269 K HN -0.060 nan 8.250 nan 0.000 0.443 270 K N 1.176 121.607 120.400 0.051 0.000 3.393 270 K HA -0.108 4.212 4.320 -0.001 0.000 0.272 270 K C -1.066 175.573 176.600 0.065 0.000 1.004 270 K CA -0.034 56.284 56.287 0.051 0.000 0.764 270 K CB -1.665 30.859 32.500 0.039 0.000 1.373 270 K HN 0.142 nan 8.250 nan 0.000 0.458 271 S N 1.192 116.935 115.700 0.072 0.000 2.525 271 S HA 0.007 4.477 4.470 -0.001 0.000 0.285 271 S C 1.176 175.771 174.600 -0.009 0.000 1.283 271 S CA -0.200 58.030 58.200 0.050 0.000 1.072 271 S CB 0.828 64.024 63.200 -0.006 0.000 0.867 271 S HN 0.242 nan 8.310 nan 0.000 0.492 272 K N 1.647 122.101 120.400 0.089 0.000 2.505 272 K HA -0.002 4.317 4.320 -0.001 0.000 0.192 272 K C 0.660 177.331 176.600 0.119 0.000 1.025 272 K CA 0.338 56.682 56.287 0.096 0.000 1.086 272 K CB -0.082 32.484 32.500 0.110 0.000 0.840 272 K HN 0.879 nan 8.250 nan 0.000 0.514 273 Y N -2.190 118.124 120.300 0.024 0.000 2.466 273 Y HA 0.214 4.764 4.550 -0.001 0.000 0.272 273 Y C -0.206 175.754 175.900 0.100 0.000 1.169 273 Y CA -0.828 57.251 58.100 -0.036 0.000 1.285 273 Y CB -0.253 38.048 38.460 -0.266 0.000 1.078 273 Y HN -0.133 nan 8.280 nan 0.000 0.523 274 Y N 0.842 121.008 120.300 -0.224 0.000 2.393 274 Y HA 0.333 4.882 4.550 -0.001 0.000 0.341 274 Y C 0.640 176.528 175.900 -0.019 0.000 0.988 274 Y CA -1.711 56.320 58.100 -0.114 0.000 1.078 274 Y CB 1.569 39.878 38.460 -0.251 0.000 1.203 274 Y HN -0.135 nan 8.280 nan 0.000 0.453 275 T N 5.940 120.619 114.554 0.208 0.000 2.923 275 T HA -0.086 4.263 4.350 -0.001 0.000 0.304 275 T C -1.608 173.134 174.700 0.069 0.000 1.044 275 T CA -0.666 61.502 62.100 0.113 0.000 1.141 275 T CB 0.390 69.306 68.868 0.081 0.000 1.023 275 T HN 0.507 nan 8.240 nan 0.000 0.533 276 P HA -0.193 nan 4.420 nan 0.000 0.210 276 P C 1.184 178.492 177.300 0.013 0.000 1.151 276 P CA 1.409 64.531 63.100 0.036 0.000 0.949 276 P CB 0.107 31.826 31.700 0.031 0.000 0.786 277 E N -1.517 118.685 120.200 0.004 0.000 2.511 277 E HA 0.002 4.351 4.350 -0.001 0.000 0.196 277 E C 1.043 177.624 176.600 -0.031 0.000 1.066 277 E CA 0.302 56.696 56.400 -0.010 0.000 0.871 277 E CB -0.367 29.329 29.700 -0.006 0.000 0.863 277 E HN 0.270 nan 8.360 nan 0.000 0.520 278 T N 0.111 114.639 114.554 -0.043 0.000 2.865 278 T HA 0.010 4.359 4.350 -0.001 0.000 0.302 278 T C -0.313 174.278 174.700 -0.181 0.000 1.078 278 T CA -0.169 61.873 62.100 -0.097 0.000 0.942 278 T CB 0.506 69.317 68.868 -0.096 0.000 1.387 278 T HN 0.212 nan 8.240 nan 0.000 0.557 279 Q N 0.745 120.322 119.800 -0.372 0.000 2.389 279 Q HA -0.117 4.222 4.340 -0.001 0.000 0.320 279 Q C -1.480 174.282 176.000 -0.396 0.000 1.284 279 Q CA 0.231 55.744 55.803 -0.484 0.000 0.829 279 Q CB -1.267 27.327 28.738 -0.240 0.000 0.948 279 Q HN 0.694 nan 8.270 nan 0.000 0.310 280 T N 3.886 118.031 114.554 -0.681 0.000 2.885 280 T HA 0.562 4.911 4.350 -0.001 0.000 0.285 280 T C -0.714 173.709 174.700 -0.461 0.000 1.019 280 T CA -0.531 61.203 62.100 -0.609 0.000 1.010 280 T CB 1.315 69.579 68.868 -1.006 0.000 1.022 280 T HN 0.489 nan 8.240 nan 0.000 0.466 281 E N 0.941 121.047 120.200 -0.156 0.000 2.133 281 E HA 0.567 4.917 4.350 -0.001 0.000 0.274 281 E C -1.010 175.633 176.600 0.071 0.000 0.930 281 E CA -0.945 55.428 56.400 -0.046 0.000 0.770 281 E CB 1.096 30.816 29.700 0.033 0.000 1.104 281 E HN 0.191 nan 8.360 nan 0.000 0.403 282 V N 3.967 123.902 119.914 0.036 0.000 2.488 282 V HA 0.094 4.213 4.120 -0.001 0.000 0.277 282 V C -0.888 175.172 176.094 -0.057 0.000 1.046 282 V CA -0.315 62.047 62.300 0.102 0.000 0.986 282 V CB -0.379 31.562 31.823 0.197 0.000 0.989 282 V HN 0.610 nan 8.190 nan 0.000 0.475 283 Y N 3.179 123.471 120.300 -0.013 0.000 2.345 283 Y HA 0.662 5.211 4.550 -0.001 0.000 0.331 283 Y C 0.472 176.498 175.900 0.210 0.000 0.959 283 Y CA -0.390 57.760 58.100 0.083 0.000 1.204 283 Y CB 1.558 40.059 38.460 0.069 0.000 1.135 283 Y HN 0.732 nan 8.280 nan 0.000 0.477 284 A N 3.420 126.291 122.820 0.084 0.000 2.303 284 A HA 0.527 4.847 4.320 -0.001 0.000 0.317 284 A C -1.695 175.827 177.584 -0.104 0.000 1.149 284 A CA -0.568 51.340 52.037 -0.216 0.000 0.822 284 A CB 0.461 18.976 19.000 -0.809 0.000 1.131 284 A HN 0.716 nan 8.150 nan 0.000 0.493 285 Y N 0.725 120.639 120.300 -0.644 0.000 2.323 285 Y HA 0.517 5.067 4.550 -0.001 0.000 0.331 285 Y C -0.197 175.574 175.900 -0.215 0.000 1.092 285 Y CA 0.042 57.658 58.100 -0.807 0.000 1.150 285 Y CB 0.994 38.474 38.460 -1.634 0.000 1.200 285 Y HN 0.809 nan 8.280 nan 0.000 0.472 286 H N 7.314 125.923 119.070 -0.768 0.000 2.589 286 H HA 0.341 4.896 4.556 -0.001 0.000 0.335 286 H C -2.176 172.671 175.328 -0.801 0.000 1.019 286 H CA -2.448 53.225 56.048 -0.625 0.000 1.213 286 H CB 2.168 31.595 29.762 -0.559 0.000 1.472 286 H HN 0.444 nan 8.280 nan 0.000 0.508 287 P HA -0.134 nan 4.420 nan 0.000 0.216 287 P C 1.124 178.375 177.300 -0.083 0.000 1.153 287 P CA 1.145 64.143 63.100 -0.170 0.000 0.844 287 P CB 0.390 32.043 31.700 -0.078 0.000 0.787 288 K N -0.318 120.117 120.400 0.057 0.000 2.034 288 K HA -0.146 4.173 4.320 -0.001 0.000 0.214 288 K C 1.917 178.472 176.600 -0.074 0.000 1.051 288 K CA 1.322 57.621 56.287 0.020 0.000 0.931 288 K CB -1.064 31.453 32.500 0.029 0.000 0.715 288 K HN 0.130 nan 8.250 nan 0.000 0.446 289 L N 0.891 122.037 121.223 -0.128 0.000 2.217 289 L HA -0.026 4.314 4.340 -0.001 0.000 0.211 289 L C 0.794 177.559 176.870 -0.174 0.000 1.107 289 L CA 1.065 55.800 54.840 -0.176 0.000 0.783 289 L CB -0.934 40.998 42.059 -0.212 0.000 0.919 289 L HN 0.352 nan 8.230 nan 0.000 0.442 290 K N 1.351 121.591 120.400 -0.267 0.000 3.244 290 K HA -0.198 4.121 4.320 -0.001 0.000 0.270 290 K C -0.022 176.446 176.600 -0.221 0.000 1.016 290 K CA 0.607 56.753 56.287 -0.235 0.000 0.754 290 K CB -0.958 31.516 32.500 -0.043 0.000 1.326 290 K HN 0.556 nan 8.250 nan 0.000 0.465 291 E N -0.356 119.534 120.200 -0.516 0.000 2.422 291 E HA 0.195 4.544 4.350 -0.001 0.000 0.289 291 E C -1.172 175.293 176.600 -0.225 0.000 0.985 291 E CA -0.655 55.635 56.400 -0.185 0.000 0.812 291 E CB 0.878 30.534 29.700 -0.073 0.000 1.226 291 E HN 0.178 nan 8.360 nan 0.000 0.419 292 W N 4.285 125.649 121.300 0.107 0.000 2.272 292 W HA 0.456 5.115 4.660 -0.001 0.000 0.318 292 W C -0.254 176.358 176.519 0.154 0.000 1.255 292 W CA -0.190 57.261 57.345 0.177 0.000 1.200 292 W CB 0.622 30.209 29.460 0.212 0.000 1.170 292 W HN 0.251 nan 8.180 nan 0.000 0.549 293 L N 2.477 123.919 121.223 0.364 0.000 2.436 293 L HA 0.284 4.623 4.340 -0.001 0.000 0.268 293 L C -0.075 176.765 176.870 -0.051 0.000 0.974 293 L CA -1.278 53.665 54.840 0.170 0.000 0.826 293 L CB 1.882 43.999 42.059 0.097 0.000 1.291 293 L HN 0.405 nan 8.230 nan 0.000 0.406 294 E N 1.702 121.697 120.200 -0.342 0.000 2.414 294 E HA 0.156 4.506 4.350 -0.001 0.000 0.263 294 E C -0.180 176.211 176.600 -0.348 0.000 1.000 294 E CA 0.191 56.134 56.400 -0.763 0.000 0.914 294 E CB 1.444 30.676 29.700 -0.780 0.000 0.948 294 E HN 0.460 nan 8.360 nan 0.000 0.444 295 V N 2.419 122.144 119.914 -0.315 0.000 3.154 295 V HA 0.492 4.611 4.120 -0.001 0.000 0.221 295 V C -0.340 175.672 176.094 -0.137 0.000 1.504 295 V CA 0.818 62.984 62.300 -0.223 0.000 1.243 295 V CB 0.315 31.917 31.823 -0.368 0.000 1.115 295 V HN 0.765 nan 8.190 nan 0.000 0.481 296 A N -0.480 122.281 122.820 -0.097 0.000 2.530 296 A HA 0.901 5.220 4.320 -0.001 0.000 0.288 296 A C -0.593 177.014 177.584 0.037 0.000 1.172 296 A CA -0.163 51.880 52.037 0.010 0.000 0.733 296 A CB 2.018 21.058 19.000 0.067 0.000 1.320 296 A HN 0.285 nan 8.150 nan 0.000 0.419 297 T N 0.869 115.486 114.554 0.105 0.000 3.032 297 T HA 0.604 4.954 4.350 -0.001 0.000 0.312 297 T C -1.356 173.429 174.700 0.142 0.000 1.078 297 T CA -0.159 61.975 62.100 0.056 0.000 1.028 297 T CB 0.640 69.549 68.868 0.068 0.000 1.091 297 T HN 1.050 nan 8.240 nan 0.000 0.457 298 F N 0.415 120.365 119.950 0.001 0.000 2.603 298 F HA 1.005 5.531 4.527 -0.001 0.000 0.317 298 F C -0.015 175.544 175.800 -0.400 0.000 1.066 298 F CA -1.046 56.889 58.000 -0.110 0.000 0.941 298 F CB 1.360 40.303 39.000 -0.095 0.000 1.291 298 F HN 0.774 nan 8.300 nan 0.000 0.472 299 G N 0.222 108.736 108.800 -0.478 0.000 2.682 299 G HA2 0.570 4.529 3.960 -0.001 0.000 0.290 299 G HA3 0.570 4.529 3.960 -0.001 0.000 0.290 299 G C -2.415 172.146 174.900 -0.566 0.000 1.425 299 G CA -0.998 43.446 45.100 -1.093 0.000 0.807 299 G HN 0.710 nan 8.290 nan 0.000 0.482 300 V N 1.098 120.811 119.914 -0.335 0.000 2.370 300 V HA 0.333 4.453 4.120 -0.001 0.000 0.283 300 V C -0.720 175.488 176.094 0.190 0.000 1.023 300 V CA -0.936 61.306 62.300 -0.097 0.000 0.857 300 V CB 0.800 32.592 31.823 -0.052 0.000 0.985 300 V HN 0.542 nan 8.190 nan 0.000 0.443 301 Y N 2.129 122.593 120.300 0.274 0.000 2.702 301 Y HA 0.059 4.608 4.550 -0.001 0.000 0.336 301 Y C 1.281 177.324 175.900 0.238 0.000 1.235 301 Y CA 0.146 58.438 58.100 0.320 0.000 1.492 301 Y CB 0.404 38.987 38.460 0.205 0.000 1.308 301 Y HN 0.652 nan 8.280 nan 0.000 0.589 302 S N 4.666 120.618 115.700 0.419 0.000 2.533 302 S HA 0.083 4.552 4.470 -0.001 0.000 0.282 302 S C -1.424 173.322 174.600 0.244 0.000 1.304 302 S CA -1.246 57.110 58.200 0.259 0.000 1.063 302 S CB 0.556 63.874 63.200 0.197 0.000 0.881 302 S HN 0.428 nan 8.310 nan 0.000 0.493 303 P HA -0.151 nan 4.420 nan 0.000 0.218 303 P C 1.449 178.827 177.300 0.130 0.000 1.150 303 P CA 0.843 64.029 63.100 0.144 0.000 0.841 303 P CB -0.007 31.752 31.700 0.098 0.000 0.784 304 V N 0.147 120.127 119.914 0.111 0.000 2.233 304 V HA -0.286 3.833 4.120 -0.001 0.000 0.247 304 V C 2.484 178.618 176.094 0.065 0.000 1.050 304 V CA 2.473 64.817 62.300 0.074 0.000 1.010 304 V CB -1.752 30.107 31.823 0.059 0.000 0.637 304 V HN 0.130 nan 8.190 nan 0.000 0.444 305 A N -0.660 122.211 122.820 0.084 0.000 1.930 305 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 305 A C 2.230 179.925 177.584 0.184 0.000 1.175 305 A CA 1.640 53.680 52.037 0.006 0.000 0.627 305 A CB -0.523 18.418 19.000 -0.099 0.000 0.815 305 A HN 0.493 nan 8.150 nan 0.000 0.443 306 L N 0.361 121.791 121.223 0.345 0.000 2.017 306 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 306 L C 2.997 180.029 176.870 0.270 0.000 1.073 306 L CA 1.747 56.829 54.840 0.403 0.000 0.745 306 L CB -0.398 41.854 42.059 0.321 0.000 0.894 306 L HN 0.582 nan 8.230 nan 0.000 0.432 307 S N -1.045 114.754 115.700 0.164 0.000 2.428 307 S HA -0.131 4.338 4.470 -0.001 0.000 0.230 307 S C 1.827 176.458 174.600 0.053 0.000 1.014 307 S CA 0.513 58.775 58.200 0.103 0.000 0.957 307 S CB -0.262 62.980 63.200 0.071 0.000 0.784 307 S HN 0.332 nan 8.310 nan 0.000 0.499 308 K N 0.119 120.524 120.400 0.009 0.000 2.280 308 K HA -0.030 4.289 4.320 -0.001 0.000 0.202 308 K C 0.676 177.130 176.600 -0.243 0.000 1.047 308 K CA 1.225 57.430 56.287 -0.136 0.000 0.942 308 K CB -0.216 32.149 32.500 -0.225 0.000 0.739 308 K HN 0.540 nan 8.250 nan 0.000 0.457 309 Y N -0.318 119.999 120.300 0.029 0.000 2.507 309 Y HA 0.160 4.709 4.550 -0.001 0.000 0.254 309 Y C 0.987 176.937 175.900 0.085 0.000 1.171 309 Y CA -0.001 58.139 58.100 0.067 0.000 1.238 309 Y CB 1.193 39.742 38.460 0.149 0.000 1.148 309 Y HN 0.142 nan 8.280 nan 0.000 0.525 310 G N 1.672 110.574 108.800 0.170 0.000 2.272 310 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.280 310 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.280 310 G C -0.221 174.771 174.900 0.153 0.000 1.067 310 G CA 0.046 45.224 45.100 0.131 0.000 0.902 310 G HN 0.379 nan 8.290 nan 0.000 0.500 311 I N 0.440 121.120 120.570 0.182 0.000 2.328 311 I HA 0.259 4.428 4.170 -0.001 0.000 0.287 311 I C 0.495 176.687 176.117 0.124 0.000 1.012 311 I CA -0.898 60.502 61.300 0.167 0.000 1.195 311 I CB 1.217 39.343 38.000 0.209 0.000 1.350 311 I HN -0.039 nan 8.210 nan 0.000 0.464 312 D N 4.253 124.705 120.400 0.088 0.000 2.183 312 D HA -0.023 4.617 4.640 -0.001 0.000 0.205 312 D C 0.961 177.284 176.300 0.039 0.000 0.962 312 D CA 0.938 54.974 54.000 0.059 0.000 0.849 312 D CB 0.300 41.125 40.800 0.042 0.000 0.978 312 D HN 0.376 nan 8.370 nan 0.000 0.488 313 V N -0.257 119.669 119.914 0.020 0.000 2.953 313 V HA 0.402 4.521 4.120 -0.001 0.000 0.304 313 V C -2.439 173.660 176.094 0.009 0.000 1.073 313 V CA -1.631 60.660 62.300 -0.015 0.000 1.064 313 V CB 0.953 32.728 31.823 -0.081 0.000 1.047 313 V HN -0.139 nan 8.190 nan 0.000 0.478 314 P HA 0.375 nan 4.420 nan 0.000 0.274 314 P C -0.997 176.286 177.300 -0.028 0.000 1.237 314 P CA -0.254 62.851 63.100 0.008 0.000 0.793 314 P CB 1.379 33.070 31.700 -0.014 0.000 0.977 315 V N 3.226 123.132 119.914 -0.014 0.000 2.569 315 V HA 0.292 4.411 4.120 -0.001 0.000 0.301 315 V C 0.153 176.096 176.094 -0.251 0.000 1.044 315 V CA -0.565 61.677 62.300 -0.097 0.000 0.874 315 V CB 1.719 33.550 31.823 0.013 0.000 1.002 315 V HN 0.605 nan 8.190 nan 0.000 0.424 316 M N 5.246 124.689 119.600 -0.263 0.000 2.318 316 M HA 0.480 4.959 4.480 -0.001 0.000 0.347 316 M C -0.729 175.365 176.300 -0.344 0.000 1.175 316 M CA 0.132 55.259 55.300 -0.288 0.000 1.075 316 M CB 1.213 33.683 32.600 -0.217 0.000 1.614 316 M HN 0.859 nan 8.290 nan 0.000 0.456 317 N N 6.215 124.723 118.700 -0.321 0.000 2.461 317 N HA 0.294 5.033 4.740 -0.001 0.000 0.284 317 N C -2.253 173.298 175.510 0.069 0.000 1.049 317 N CA -0.444 52.485 53.050 -0.203 0.000 0.889 317 N CB 1.771 40.064 38.487 -0.324 0.000 1.365 317 N HN 0.744 nan 8.380 nan 0.000 0.499 318 L N 3.121 124.419 121.223 0.124 0.000 2.325 318 L HA 0.786 5.125 4.340 -0.001 0.000 0.278 318 L C -0.373 176.666 176.870 0.281 0.000 1.023 318 L CA -0.233 54.748 54.840 0.235 0.000 0.811 318 L CB 1.292 43.454 42.059 0.172 0.000 1.249 318 L HN 0.744 nan 8.230 nan 0.000 0.431 319 G N 4.221 113.192 108.800 0.285 0.000 2.638 319 G HA2 0.596 4.555 3.960 -0.001 0.000 0.302 319 G HA3 0.596 4.555 3.960 -0.001 0.000 0.302 319 G C -2.284 172.741 174.900 0.209 0.000 1.365 319 G CA -0.407 44.863 45.100 0.283 0.000 0.987 319 G HN 0.468 nan 8.290 nan 0.000 0.495 320 L N 1.418 122.757 121.223 0.193 0.000 2.470 320 L HA 0.752 5.091 4.340 -0.001 0.000 0.268 320 L C 0.331 177.269 176.870 0.113 0.000 0.964 320 L CA -0.483 54.425 54.840 0.114 0.000 0.839 320 L CB 2.053 44.159 42.059 0.078 0.000 1.276 320 L HN 0.738 nan 8.230 nan 0.000 0.403 321 G N 3.573 112.412 108.800 0.066 0.000 2.439 321 G HA2 0.402 4.361 3.960 -0.001 0.000 0.298 321 G HA3 0.402 4.361 3.960 -0.001 0.000 0.298 321 G C 0.872 175.815 174.900 0.071 0.000 1.044 321 G CA -0.097 45.044 45.100 0.067 0.000 1.168 321 G HN 0.612 nan 8.290 nan 0.000 0.433 322 V N 2.842 122.828 119.914 0.120 0.000 2.252 322 V HA -0.231 3.888 4.120 -0.001 0.000 0.249 322 V C 2.746 178.892 176.094 0.087 0.000 1.056 322 V CA 2.268 64.634 62.300 0.109 0.000 1.022 322 V CB -0.318 31.595 31.823 0.150 0.000 0.641 322 V HN 0.678 nan 8.190 nan 0.000 0.445 323 E N 0.292 120.558 120.200 0.110 0.000 2.065 323 E HA -0.313 4.037 4.350 -0.001 0.000 0.201 323 E C 2.264 178.891 176.600 0.046 0.000 1.016 323 E CA 1.896 58.341 56.400 0.075 0.000 0.818 323 E CB -0.544 29.209 29.700 0.089 0.000 0.749 323 E HN 0.579 nan 8.360 nan 0.000 0.453 324 R N 0.620 121.143 120.500 0.038 0.000 2.092 324 R HA -0.004 4.335 4.340 -0.001 0.000 0.231 324 R C 2.642 178.971 176.300 0.048 0.000 1.119 324 R CA 0.499 56.617 56.100 0.030 0.000 0.970 324 R CB -0.226 30.078 30.300 0.007 0.000 0.864 324 R HN 0.180 nan 8.270 nan 0.000 0.440 325 L N 0.417 121.666 121.223 0.043 0.000 1.994 325 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 325 L C 2.429 179.360 176.870 0.102 0.000 1.071 325 L CA 1.710 56.587 54.840 0.061 0.000 0.745 325 L CB -0.569 41.480 42.059 -0.017 0.000 0.892 325 L HN 0.324 nan 8.230 nan 0.000 0.431 326 A N -0.258 122.621 122.820 0.099 0.000 1.948 326 A HA -0.288 4.031 4.320 -0.001 0.000 0.220 326 A C 2.205 179.905 177.584 0.194 0.000 1.177 326 A CA 2.125 54.237 52.037 0.125 0.000 0.636 326 A CB -0.478 18.562 19.000 0.066 0.000 0.815 326 A HN 0.491 nan 8.150 nan 0.000 0.449 327 M N -0.875 118.819 119.600 0.157 0.000 2.067 327 M HA -0.117 4.362 4.480 -0.001 0.000 0.260 327 M C 2.247 178.624 176.300 0.129 0.000 1.069 327 M CA 1.673 57.103 55.300 0.217 0.000 1.117 327 M CB -0.713 31.956 32.600 0.115 0.000 1.334 327 M HN 0.405 nan 8.290 nan 0.000 0.407 328 I N 0.479 121.088 120.570 0.066 0.000 2.099 328 I HA -0.309 3.861 4.170 -0.001 0.000 0.239 328 I C 2.756 178.815 176.117 -0.095 0.000 1.066 328 I CA 1.921 63.216 61.300 -0.009 0.000 1.324 328 I CB -0.579 37.449 38.000 0.047 0.000 1.037 328 I HN 0.384 nan 8.210 nan 0.000 0.401 329 S N 0.598 116.271 115.700 -0.045 0.000 2.402 329 S HA -0.058 4.412 4.470 -0.001 0.000 0.229 329 S C 1.945 176.486 174.600 -0.098 0.000 1.021 329 S CA 0.907 59.050 58.200 -0.095 0.000 0.974 329 S CB -0.916 62.304 63.200 0.033 0.000 0.800 329 S HN 0.493 nan 8.310 nan 0.000 0.484 330 G N 1.040 109.820 108.800 -0.035 0.000 3.088 330 G HA2 0.096 4.056 3.960 -0.001 0.000 0.212 330 G HA3 0.096 4.056 3.960 -0.001 0.000 0.212 330 G C 0.386 174.933 174.900 -0.588 0.000 1.173 330 G CA -0.331 44.641 45.100 -0.213 0.000 0.779 330 G HN 0.609 nan 8.290 nan 0.000 0.540 331 N N -0.439 118.068 118.700 -0.322 0.000 2.698 331 N HA -0.178 4.561 4.740 -0.001 0.000 0.258 331 N C -0.943 174.355 175.510 -0.354 0.000 0.978 331 N CA 0.309 53.184 53.050 -0.290 0.000 0.777 331 N CB -0.844 37.482 38.487 -0.267 0.000 0.907 331 N HN 0.271 nan 8.380 nan 0.000 0.543 332 F N -0.313 119.596 119.950 -0.068 0.000 2.404 332 F HA 0.394 4.920 4.527 -0.001 0.000 0.345 332 F C 1.279 177.044 175.800 -0.058 0.000 1.110 332 F CA -0.427 57.533 58.000 -0.066 0.000 1.130 332 F CB 1.407 40.363 39.000 -0.073 0.000 1.129 332 F HN 0.120 nan 8.300 nan 0.000 0.500 333 A N 1.725 124.621 122.820 0.127 0.000 2.307 333 A HA 0.144 4.463 4.320 -0.001 0.000 0.218 333 A C -0.186 177.421 177.584 0.039 0.000 1.228 333 A CA 0.305 52.375 52.037 0.055 0.000 0.857 333 A CB -0.248 18.767 19.000 0.025 0.000 0.897 333 A HN 0.653 nan 8.150 nan 0.000 0.495 334 D N -0.461 119.965 120.400 0.044 0.000 2.548 334 D HA 0.117 4.757 4.640 -0.001 0.000 0.214 334 D C 0.911 177.176 176.300 -0.059 0.000 1.345 334 D CA 0.250 54.241 54.000 -0.015 0.000 0.945 334 D CB 1.361 42.138 40.800 -0.038 0.000 1.499 334 D HN 0.144 nan 8.370 nan 0.000 0.579 335 V N 3.091 122.978 119.914 -0.044 0.000 2.407 335 V HA -0.106 4.013 4.120 -0.001 0.000 0.248 335 V C 2.187 178.252 176.094 -0.047 0.000 1.055 335 V CA 0.928 63.194 62.300 -0.056 0.000 1.049 335 V CB -0.467 31.352 31.823 -0.007 0.000 0.662 335 V HN 0.407 nan 8.190 nan 0.000 0.455 336 R N 0.472 120.977 120.500 0.007 0.000 2.081 336 R HA -0.095 4.244 4.340 -0.001 0.000 0.235 336 R C 2.376 178.653 176.300 -0.040 0.000 1.131 336 R CA 2.072 58.246 56.100 0.123 0.000 0.960 336 R CB -0.441 29.988 30.300 0.215 0.000 0.856 336 R HN 0.738 nan 8.270 nan 0.000 0.436 337 E N 0.107 120.044 120.200 -0.439 0.000 2.047 337 E HA -0.171 4.178 4.350 -0.001 0.000 0.191 337 E C 1.983 178.371 176.600 -0.353 0.000 0.987 337 E CA 1.085 57.040 56.400 -0.742 0.000 0.799 337 E CB -0.166 29.117 29.700 -0.695 0.000 0.752 337 E HN 0.213 nan 8.360 nan 0.000 0.449 338 M N 0.918 120.286 119.600 -0.386 0.000 2.108 338 M HA -0.183 4.296 4.480 -0.001 0.000 0.261 338 M C 2.079 178.130 176.300 -0.416 0.000 1.066 338 M CA 1.498 56.392 55.300 -0.678 0.000 1.107 338 M CB 0.068 32.076 32.600 -0.986 0.000 1.356 338 M HN -0.011 nan 8.290 nan 0.000 0.406 339 V N -0.878 118.883 119.914 -0.256 0.000 2.407 339 V HA -0.190 3.930 4.120 -0.001 0.000 0.245 339 V C 0.442 176.309 176.094 -0.378 0.000 1.041 339 V CA 1.339 63.464 62.300 -0.292 0.000 1.040 339 V CB -0.609 30.907 31.823 -0.512 0.000 0.671 339 V HN 0.488 nan 8.190 nan 0.000 0.455 340 Y N 0.646 121.003 120.300 0.095 0.000 2.638 340 Y HA 0.364 4.913 4.550 -0.001 0.000 0.367 340 Y C -1.746 174.218 175.900 0.106 0.000 1.001 340 Y CA -1.933 56.231 58.100 0.107 0.000 1.133 340 Y CB 0.717 39.394 38.460 0.361 0.000 1.199 340 Y HN 0.187 nan 8.280 nan 0.000 0.642 341 P HA -0.189 nan 4.420 nan 0.000 0.229 341 P C 1.079 178.450 177.300 0.118 0.000 1.160 341 P CA 1.070 64.245 63.100 0.125 0.000 0.777 341 P CB 0.420 32.146 31.700 0.044 0.000 0.814 342 Q N 0.129 119.860 119.800 -0.115 0.000 2.181 342 Q HA -0.151 4.188 4.340 -0.001 0.000 0.205 342 Q C 1.246 177.106 176.000 -0.232 0.000 0.980 342 Q CA 1.443 57.069 55.803 -0.294 0.000 0.862 342 Q CB -1.408 26.993 28.738 -0.562 0.000 0.905 342 Q HN 0.335 nan 8.270 nan 0.000 0.429 343 F N -0.402 119.657 119.950 0.181 0.000 2.664 343 F HA 0.311 4.838 4.527 -0.001 0.000 0.301 343 F C 0.030 175.661 175.800 -0.281 0.000 1.126 343 F CA -0.624 57.346 58.000 -0.050 0.000 1.373 343 F CB 0.242 39.165 39.000 -0.129 0.000 1.042 343 F HN -0.098 nan 8.300 nan 0.000 0.535 344 Y N -0.867 119.528 120.300 0.159 0.000 2.665 344 Y HA 0.274 4.824 4.550 -0.000 0.000 0.336 344 Y C 0.442 176.411 175.900 0.114 0.000 1.085 344 Y CA -2.047 56.134 58.100 0.135 0.000 1.096 344 Y CB 0.415 38.953 38.460 0.131 0.000 1.301 344 Y HN -0.245 nan 8.280 nan 0.000 0.493 345 E N 0.916 121.288 120.200 0.287 0.000 2.568 345 E HA -0.150 4.199 4.350 -0.001 0.000 0.262 345 E C -1.127 175.609 176.600 0.227 0.000 0.961 345 E CA 0.741 57.260 56.400 0.199 0.000 0.945 345 E CB 0.191 29.983 29.700 0.153 0.000 0.924 345 E HN 0.498 nan 8.360 nan 0.000 0.467 346 H N 4.217 123.332 119.070 0.074 0.000 2.786 346 H HA 0.174 4.729 4.556 -0.002 0.000 0.284 346 H C -0.804 174.547 175.328 0.038 0.000 1.104 346 H CA -0.748 55.332 56.048 0.054 0.000 1.339 346 H CB 0.028 29.814 29.762 0.039 0.000 1.427 346 H HN 0.114 nan 8.280 nan 0.000 0.497 347 K N 4.438 124.744 120.400 -0.157 0.000 2.448 347 K HA 0.092 4.412 4.320 -0.001 0.000 0.278 347 K C -0.230 176.151 176.600 -0.365 0.000 1.009 347 K CA -0.220 55.951 56.287 -0.192 0.000 0.995 347 K CB 0.765 33.215 32.500 -0.082 0.000 0.917 347 K HN 0.657 nan 8.250 nan 0.000 0.481 348 L N 4.082 125.154 121.223 -0.251 0.000 2.264 348 L HA 0.088 4.427 4.340 -0.001 0.000 0.287 348 L C 0.443 177.245 176.870 -0.113 0.000 1.039 348 L CA -0.740 53.977 54.840 -0.205 0.000 0.829 348 L CB 0.616 42.589 42.059 -0.143 0.000 1.211 348 L HN 0.607 nan 8.230 nan 0.000 0.427 349 N N 2.241 120.887 118.700 -0.090 0.000 2.293 349 N HA -0.189 4.550 4.740 -0.001 0.000 0.253 349 N C 0.853 176.339 175.510 -0.039 0.000 1.248 349 N CA 0.523 53.545 53.050 -0.047 0.000 0.845 349 N CB 0.704 39.180 38.487 -0.019 0.000 1.073 349 N HN 0.509 nan 8.380 nan 0.000 0.464 350 D N 1.744 122.126 120.400 -0.030 0.000 2.170 350 D HA -0.213 4.426 4.640 -0.001 0.000 0.193 350 D C 1.547 177.838 176.300 -0.014 0.000 1.004 350 D CA 1.208 55.198 54.000 -0.017 0.000 0.860 350 D CB 0.161 40.959 40.800 -0.003 0.000 0.931 350 D HN 0.425 nan 8.370 nan 0.000 0.448 351 R N 0.221 120.714 120.500 -0.011 0.000 2.066 351 R HA -0.049 4.290 4.340 -0.001 0.000 0.232 351 R C 1.795 178.061 176.300 -0.056 0.000 1.131 351 R CA 0.888 56.972 56.100 -0.027 0.000 0.955 351 R CB -0.660 29.645 30.300 0.009 0.000 0.851 351 R HN 0.293 nan 8.270 nan 0.000 0.432 352 N N 0.364 119.040 118.700 -0.039 0.000 2.069 352 N HA -0.148 4.591 4.740 -0.001 0.000 0.191 352 N C 1.947 177.426 175.510 -0.052 0.000 1.031 352 N CA 1.461 54.484 53.050 -0.045 0.000 0.852 352 N CB -0.578 37.888 38.487 -0.036 0.000 1.018 352 N HN 0.008 nan 8.380 nan 0.000 0.423 353 V N 1.985 121.871 119.914 -0.046 0.000 2.324 353 V HA -0.270 3.849 4.120 -0.001 0.000 0.250 353 V C 2.505 178.572 176.094 -0.045 0.000 1.060 353 V CA 1.870 64.147 62.300 -0.039 0.000 1.042 353 V CB -1.129 30.676 31.823 -0.029 0.000 0.650 353 V HN 0.325 nan 8.190 nan 0.000 0.450 354 A N 0.768 123.553 122.820 -0.060 0.000 1.948 354 A HA -0.272 4.047 4.320 -0.001 0.000 0.220 354 A C 2.544 180.066 177.584 -0.105 0.000 1.177 354 A CA 2.582 54.568 52.037 -0.086 0.000 0.636 354 A CB -0.829 18.096 19.000 -0.125 0.000 0.815 354 A HN 0.742 nan 8.150 nan 0.000 0.449 355 S N -0.718 114.916 115.700 -0.111 0.000 2.453 355 S HA -0.046 4.423 4.470 -0.001 0.000 0.231 355 S C 1.745 176.306 174.600 -0.065 0.000 1.005 355 S CA 1.398 59.535 58.200 -0.106 0.000 0.949 355 S CB -0.503 62.638 63.200 -0.099 0.000 0.774 355 S HN 0.543 nan 8.310 nan 0.000 0.510 356 M N 1.322 120.893 119.600 -0.048 0.000 2.556 356 M HA 0.227 4.706 4.480 -0.001 0.000 0.245 356 M C -0.246 176.038 176.300 -0.026 0.000 1.128 356 M CA 0.147 55.429 55.300 -0.030 0.000 1.069 356 M CB 0.168 32.755 32.600 -0.022 0.000 1.469 356 M HN 0.072 nan 8.290 nan 0.000 0.494 357 V N 2.520 122.414 119.914 -0.032 0.000 2.389 357 V HA 0.193 4.313 4.120 -0.001 0.000 0.264 357 V C -0.024 176.054 176.094 -0.027 0.000 1.049 357 V CA -0.016 62.270 62.300 -0.024 0.000 0.932 357 V CB 0.336 32.146 31.823 -0.022 0.000 1.011 357 V HN 0.272 nan 8.190 nan 0.000 0.475 358 K N 3.997 124.386 120.400 -0.018 0.000 2.444 358 K HA 0.640 4.959 4.320 -0.001 0.000 0.252 358 K C -1.071 175.523 176.600 -0.010 0.000 0.993 358 K CA -0.991 55.286 56.287 -0.017 0.000 0.847 358 K CB 2.470 34.961 32.500 -0.015 0.000 1.340 358 K HN 0.421 nan 8.250 nan 0.000 0.446 359 L N 2.489 123.707 121.223 -0.008 0.000 2.433 359 L HA -0.008 4.331 4.340 -0.001 0.000 0.275 359 L C 1.042 177.910 176.870 -0.003 0.000 1.128 359 L CA 0.008 54.845 54.840 -0.004 0.000 0.875 359 L CB 0.378 42.435 42.059 -0.003 0.000 1.171 359 L HN 0.782 nan 8.230 nan 0.000 0.463 360 D N 3.562 123.961 120.400 -0.002 0.000 2.081 360 D HA -0.117 4.522 4.640 -0.001 0.000 0.194 360 D C 0.300 176.600 176.300 -0.001 0.000 0.986 360 D CA 1.537 55.536 54.000 -0.001 0.000 0.837 360 D CB 0.377 41.177 40.800 -0.000 0.000 0.985 360 D HN 0.465 nan 8.370 nan 0.000 0.448 361 K N 0.204 120.604 120.400 -0.000 0.000 2.316 361 K HA 0.562 4.881 4.320 -0.001 0.000 0.267 361 K C -1.180 175.420 176.600 -0.000 0.000 1.025 361 K CA -0.756 55.531 56.287 -0.000 0.000 0.896 361 K CB 2.709 35.209 32.500 0.000 0.000 1.124 361 K HN -0.097 nan 8.250 nan 0.000 0.451 362 V N 3.415 123.328 119.914 -0.000 0.000 2.789 362 V HA 0.385 4.505 4.120 -0.001 0.000 0.311 362 V C -1.864 174.230 176.094 -0.000 0.000 1.073 362 V CA -1.723 60.577 62.300 -0.000 0.000 0.921 362 V CB 1.825 33.647 31.823 -0.001 0.000 1.009 362 V HN 0.805 nan 8.190 nan 0.000 0.426 424 I N 0.370 120.941 120.570 0.002 0.000 4.471 424 I HA 0.186 4.355 4.170 -0.001 0.000 0.326 424 I C 1.874 177.996 176.117 0.009 0.000 1.300 424 I CA -0.320 60.983 61.300 0.005 0.000 1.237 424 I CB -0.125 37.878 38.000 0.005 0.000 1.195 424 I HN 0.406 nan 8.210 nan 0.000 0.427 425 L N 1.391 122.619 121.223 0.009 0.000 2.089 425 L HA -0.201 4.139 4.340 -0.001 0.000 0.213 425 L C 0.744 177.629 176.870 0.024 0.000 1.079 425 L CA 1.119 55.968 54.840 0.015 0.000 0.758 425 L CB -0.823 41.244 42.059 0.013 0.000 0.891 425 L HN 0.383 nan 8.230 nan 0.000 0.433 426 N N 2.241 120.952 118.700 0.018 0.000 1.529 426 N HA -0.202 4.537 4.740 -0.001 0.000 0.348 426 N C 0.172 175.715 175.510 0.055 0.000 1.255 426 N CA 0.853 53.916 53.050 0.023 0.000 0.817 426 N CB -0.055 38.439 38.487 0.012 0.000 1.063 426 N HN 0.377 nan 8.380 nan 0.000 0.513 427 E N 2.907 123.164 120.200 0.094 0.000 2.227 427 E HA 0.242 4.591 4.350 -0.001 0.000 0.282 427 E C -0.009 176.758 176.600 0.280 0.000 1.015 427 E CA -0.613 55.895 56.400 0.179 0.000 0.823 427 E CB 0.951 30.817 29.700 0.276 0.000 1.081 427 E HN 0.498 nan 8.360 nan 0.000 0.396 428 I N 4.220 124.911 120.570 0.203 0.000 2.396 428 I HA 0.310 4.479 4.170 -0.001 0.000 0.292 428 I C -1.581 174.669 176.117 0.223 0.000 0.999 428 I CA -0.498 60.920 61.300 0.196 0.000 1.310 428 I CB 0.371 38.424 38.000 0.089 0.000 1.404 428 I HN 0.562 nan 8.210 nan 0.000 0.496 429 Y N 4.433 124.740 120.300 0.011 0.000 2.545 429 Y HA 0.551 5.101 4.550 -0.001 0.000 0.348 429 Y C -0.610 175.315 175.900 0.041 0.000 1.002 429 Y CA -0.700 57.412 58.100 0.021 0.000 1.039 429 Y CB 2.361 40.829 38.460 0.013 0.000 1.271 429 Y HN 0.286 nan 8.280 nan 0.000 0.467 430 V N 3.569 123.579 119.914 0.160 0.000 2.378 430 V HA 0.303 4.422 4.120 -0.001 0.000 0.288 430 V C -1.581 174.652 176.094 0.232 0.000 1.016 430 V CA -0.914 61.473 62.300 0.145 0.000 0.840 430 V CB 1.209 33.062 31.823 0.051 0.000 0.994 430 V HN 0.580 nan 8.190 nan 0.000 0.431 431 Y N 3.665 124.009 120.300 0.074 0.000 2.346 431 Y HA 0.471 5.021 4.550 -0.001 0.000 0.332 431 Y C 0.183 176.104 175.900 0.034 0.000 0.985 431 Y CA -1.542 56.596 58.100 0.065 0.000 1.112 431 Y CB 1.312 39.816 38.460 0.074 0.000 1.170 431 Y HN 0.856 nan 8.280 nan 0.000 0.447 432 D N 4.873 125.032 120.400 -0.401 0.000 2.982 432 D HA -0.153 4.486 4.640 -0.001 0.000 0.207 432 D C 1.199 177.387 176.300 -0.187 0.000 1.258 432 D CA 2.522 56.301 54.000 -0.368 0.000 0.758 432 D CB -0.839 39.598 40.800 -0.604 0.000 0.886 432 D HN 1.278 nan 8.370 nan 0.000 0.389 433 G N 1.709 110.453 108.800 -0.094 0.000 2.284 433 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.247 433 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.247 433 G C 0.199 175.088 174.900 -0.019 0.000 1.012 433 G CA 0.451 45.519 45.100 -0.053 0.000 0.618 433 G HN 0.881 nan 8.290 nan 0.000 0.521 434 N N -0.747 117.955 118.700 0.004 0.000 2.402 434 N HA 0.634 5.374 4.740 -0.001 0.000 0.294 434 N C -0.659 174.893 175.510 0.069 0.000 1.203 434 N CA -0.659 52.413 53.050 0.035 0.000 0.838 434 N CB 2.042 40.554 38.487 0.042 0.000 1.306 434 N HN 0.247 nan 8.380 nan 0.000 0.510 435 V N 1.594 121.545 119.914 0.062 0.000 2.220 435 V HA 0.181 4.301 4.120 -0.001 0.000 0.265 435 V C 1.364 177.505 176.094 0.079 0.000 1.078 435 V CA -0.649 61.694 62.300 0.072 0.000 0.872 435 V CB -0.676 31.173 31.823 0.044 0.000 1.121 435 V HN 0.815 nan 8.190 nan 0.000 0.460 436 I N 1.250 121.884 120.570 0.107 0.000 2.206 436 I HA 0.456 4.626 4.170 -0.001 0.000 0.239 436 I C 1.152 177.303 176.117 0.057 0.000 1.078 436 I CA 1.198 62.543 61.300 0.076 0.000 1.367 436 I CB -0.213 37.829 38.000 0.070 0.000 1.078 436 I HN 0.691 nan 8.210 nan 0.000 0.413 437 G N 3.049 111.896 108.800 0.079 0.000 2.884 437 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.261 437 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.261 437 G C -0.529 174.365 174.900 -0.010 0.000 1.025 437 G CA -0.186 44.950 45.100 0.059 0.000 1.228 437 G HN 0.476 nan 8.290 nan 0.000 0.558 438 I N 2.754 123.273 120.570 -0.085 0.000 2.532 438 I HA 0.425 4.594 4.170 -0.001 0.000 0.292 438 I C -1.445 174.602 176.117 -0.116 0.000 1.014 438 I CA -2.376 58.809 61.300 -0.192 0.000 1.340 438 I CB 1.529 39.240 38.000 -0.482 0.000 1.422 438 I HN 0.205 nan 8.210 nan 0.000 0.528 439 P HA 0.294 nan 4.420 nan 0.000 0.281 439 P C -0.888 176.370 177.300 -0.070 0.000 1.281 439 P CA -0.604 62.459 63.100 -0.061 0.000 0.811 439 P CB 0.875 32.547 31.700 -0.046 0.000 1.154 507 I N 3.106 123.675 120.570 -0.001 0.000 2.493 507 I HA 0.257 4.426 4.170 -0.001 0.000 0.298 507 I C -0.593 175.522 176.117 -0.002 0.000 0.998 507 I CA -0.809 60.489 61.300 -0.003 0.000 1.137 507 I CB 1.826 39.826 38.000 -0.000 0.000 1.310 507 I HN 0.692 nan 8.210 nan 0.000 0.445 508 D N 5.225 125.623 120.400 -0.004 0.000 2.345 508 D HA 0.055 4.694 4.640 -0.001 0.000 0.247 508 D C 0.606 176.907 176.300 0.002 0.000 1.108 508 D CA -0.134 53.866 54.000 -0.001 0.000 0.894 508 D CB 1.010 41.809 40.800 -0.002 0.000 1.203 508 D HN 0.370 nan 8.370 nan 0.000 0.430 509 D N 1.174 121.577 120.400 0.005 0.000 2.158 509 D HA -0.150 4.489 4.640 -0.001 0.000 0.197 509 D C 1.924 178.230 176.300 0.009 0.000 0.995 509 D CA 0.830 54.835 54.000 0.007 0.000 0.846 509 D CB 0.028 40.833 40.800 0.008 0.000 0.941 509 D HN 0.460 nan 8.370 nan 0.000 0.456 510 I N 0.527 121.104 120.570 0.012 0.000 2.286 510 I HA -0.252 3.917 4.170 -0.001 0.000 0.248 510 I C 2.356 178.476 176.117 0.005 0.000 1.115 510 I CA 0.872 62.182 61.300 0.017 0.000 1.392 510 I CB -0.166 37.852 38.000 0.030 0.000 1.065 510 I HN -0.038 nan 8.210 nan 0.000 0.418 511 A N 0.883 123.702 122.820 -0.001 0.000 1.873 511 A HA -0.161 4.158 4.320 -0.001 0.000 0.215 511 A C 2.311 179.892 177.584 -0.005 0.000 1.186 511 A CA 1.225 53.257 52.037 -0.009 0.000 0.616 511 A CB -0.778 18.216 19.000 -0.010 0.000 0.823 511 A HN 0.325 nan 8.150 nan 0.000 0.442 512 L N -0.500 120.723 121.223 0.000 0.000 1.944 512 L HA -0.283 4.056 4.340 -0.001 0.000 0.218 512 L C 2.617 179.489 176.870 0.003 0.000 1.075 512 L CA 2.216 57.058 54.840 0.002 0.000 0.767 512 L CB -0.428 41.634 42.059 0.004 0.000 0.890 512 L HN 0.373 nan 8.230 nan 0.000 0.434 513 K N -0.820 119.584 120.400 0.006 0.000 2.117 513 K HA -0.371 3.948 4.320 -0.001 0.000 0.215 513 K C 2.080 178.683 176.600 0.005 0.000 1.053 513 K CA 2.489 58.781 56.287 0.008 0.000 0.935 513 K CB -0.308 32.201 32.500 0.014 0.000 0.719 513 K HN 0.383 nan 8.250 nan 0.000 0.460 514 Q N 0.732 120.532 119.800 0.000 0.000 1.990 514 Q HA -0.140 4.199 4.340 -0.001 0.000 0.200 514 Q C 2.145 178.141 176.000 -0.007 0.000 0.980 514 Q CA 1.508 57.307 55.803 -0.007 0.000 0.832 514 Q CB -0.086 28.640 28.738 -0.021 0.000 0.897 514 Q HN 0.287 nan 8.270 nan 0.000 0.427 515 I N 0.521 121.087 120.570 -0.007 0.000 2.185 515 I HA -0.377 3.792 4.170 -0.001 0.000 0.246 515 I C 2.408 178.524 176.117 -0.000 0.000 1.088 515 I CA 1.138 62.436 61.300 -0.004 0.000 1.347 515 I CB -0.273 37.727 38.000 0.000 0.000 1.041 515 I HN 0.410 nan 8.210 nan 0.000 0.415 516 M N 0.163 119.764 119.600 0.002 0.000 2.062 516 M HA -0.161 4.319 4.480 -0.001 0.000 0.259 516 M C 2.791 179.093 176.300 0.004 0.000 1.076 516 M CA 2.320 57.622 55.300 0.004 0.000 1.122 516 M CB -1.577 31.026 32.600 0.005 0.000 1.312 516 M HN 0.413 nan 8.290 nan 0.000 0.412 517 S N 0.291 115.994 115.700 0.005 0.000 2.383 517 S HA -0.129 4.341 4.470 -0.001 0.000 0.229 517 S C 1.551 176.154 174.600 0.004 0.000 1.030 517 S CA 1.038 59.242 58.200 0.007 0.000 1.002 517 S CB -0.419 62.787 63.200 0.010 0.000 0.829 517 S HN 0.330 nan 8.310 nan 0.000 0.467 518 K N 1.931 122.331 120.400 -0.000 0.000 2.504 518 K HA 0.259 4.578 4.320 -0.001 0.000 0.199 518 K C 0.036 176.633 176.600 -0.005 0.000 1.028 518 K CA -0.165 56.119 56.287 -0.004 0.000 1.164 518 K CB -1.044 31.449 32.500 -0.012 0.000 0.877 518 K HN 0.403 nan 8.250 nan 0.000 0.508 2275 ? N 0.000 9999.020 9999.000 0.027 0.000 0.000 2275 ? HA 0.000 9999.000 9999.000 -0.001 0.000 0.000 2275 ? CA 0.000 9999.020 9999.000 0.026 0.000 0.000 2275 ? CB 0.000 9999.010 9999.000 0.015 0.000 0.000 2275 ? HN 0.000 nan 9999.000 nan 0.000 0.000