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 2zzw_1_B DATA FIRST_RESID 32 DATA SEQUENCE RRYRWRIQTA WDAGTVGYSL FQKFTERVKE LTDGQLEVQP FPAGAVVGTF DATA SEQUENCE DMFDAVKTGV LDGMNPFTLY WAGRMPVTAF LSSYALGLDR PDQWETWFYS DATA SEQUENCE LGGLDIARRA FAEQGLFYVG PVQHDLNIIH SKKPIRRFED FKGVKLRVPG DATA SEQUENCE GMIAEVFAAA GASTVLLPGG EVYPALERGV IDAADFVGPA VNYNLGFHQV DATA SEQUENCE AKYIIMGPPE TPAIHQPVDL MDFTINLNRW RSLPKPLQER FIAAVHEYSW DATA SEQUENCE IHYAGIQKAN LEAWPKYRQA GVEVIRLSNE DVRKFRRLAI PIWFKWAKMD DATA SEQUENCE KYSREAFASQ LEYMKGIGYV TDEELKGLSL 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 32 R HA 0.000 nan 4.340 nan 0.000 0.208 32 R C 0.000 176.093 176.300 -0.345 0.000 0.893 32 R CA 0.000 55.941 56.100 -0.265 0.000 0.921 32 R CB 0.000 30.057 30.300 -0.404 0.000 0.687 33 R N 1.411 121.626 120.500 -0.475 0.000 2.561 33 R HA 0.375 4.711 4.340 -0.006 0.000 0.297 33 R C -1.478 174.492 176.300 -0.551 0.000 0.969 33 R CA -0.677 55.199 56.100 -0.373 0.000 0.879 33 R CB 1.792 31.974 30.300 -0.197 0.000 1.178 33 R HN 0.405 nan 8.270 nan 0.000 0.445 34 Y N 0.477 120.668 120.300 -0.181 0.000 2.360 34 Y HA 0.589 5.135 4.550 -0.006 0.000 0.337 34 Y C 0.952 176.706 175.900 -0.243 0.000 1.039 34 Y CA -0.591 57.376 58.100 -0.221 0.000 1.109 34 Y CB 1.451 39.686 38.460 -0.376 0.000 1.201 34 Y HN 0.566 nan 8.280 nan 0.000 0.458 35 R N 2.194 122.707 120.500 0.023 0.000 2.480 35 R HA 0.647 4.983 4.340 -0.006 0.000 0.306 35 R C -1.992 174.495 176.300 0.311 0.000 0.958 35 R CA -0.872 55.272 56.100 0.073 0.000 0.861 35 R CB 0.741 31.089 30.300 0.080 0.000 1.171 35 R HN 0.732 nan 8.270 nan 0.000 0.445 36 W N 1.895 123.247 121.300 0.087 0.000 2.785 36 W HA 0.582 5.238 4.660 -0.006 0.000 0.333 36 W C 0.022 176.651 176.519 0.184 0.000 1.062 36 W CA -1.573 55.839 57.345 0.111 0.000 1.233 36 W CB 1.746 31.250 29.460 0.073 0.000 1.413 36 W HN 0.603 nan 8.180 nan 0.000 0.489 37 R N 3.305 124.057 120.500 0.421 0.000 2.254 37 R HA 0.630 4.967 4.340 -0.006 0.000 0.318 37 R C -0.550 176.017 176.300 0.444 0.000 1.031 37 R CA -0.632 55.762 56.100 0.490 0.000 0.905 37 R CB 1.185 31.701 30.300 0.360 0.000 1.050 37 R HN 0.391 nan 8.270 nan 0.000 0.456 38 I N 2.624 123.546 120.570 0.587 0.000 2.478 38 I HA 0.170 4.336 4.170 -0.006 0.000 0.287 38 I C -0.311 176.182 176.117 0.626 0.000 1.042 38 I CA -0.609 61.019 61.300 0.547 0.000 1.067 38 I CB 2.239 40.646 38.000 0.678 0.000 1.233 38 I HN 0.449 nan 8.210 nan 0.000 0.431 39 Q N 4.031 124.052 119.800 0.369 0.000 2.222 39 Q HA 0.461 4.797 4.340 -0.006 0.000 0.252 39 Q C -0.675 175.298 176.000 -0.046 0.000 0.926 39 Q CA -0.273 55.687 55.803 0.262 0.000 0.899 39 Q CB 2.128 30.968 28.738 0.171 0.000 1.250 39 Q HN 0.646 nan 8.270 nan 0.000 0.441 40 T N 0.798 115.198 114.554 -0.257 0.000 2.950 40 T HA 0.582 4.928 4.350 -0.006 0.000 0.288 40 T C 0.423 174.949 174.700 -0.289 0.000 1.035 40 T CA 0.106 61.871 62.100 -0.559 0.000 1.028 40 T CB 1.322 69.537 68.868 -1.088 0.000 1.109 40 T HN 0.689 nan 8.240 nan 0.000 0.514 41 A N 1.944 124.507 122.820 -0.428 0.000 2.206 41 A HA 0.196 4.512 4.320 -0.006 0.000 0.211 41 A C 0.491 178.064 177.584 -0.017 0.000 1.158 41 A CA -0.190 51.717 52.037 -0.217 0.000 0.761 41 A CB -0.533 18.280 19.000 -0.310 0.000 0.801 41 A HN 0.818 nan 8.150 nan 0.000 0.473 42 W N 1.555 122.848 121.300 -0.010 0.000 2.304 42 W HA 0.213 4.869 4.660 -0.007 0.000 0.313 42 W C -0.320 176.260 176.519 0.103 0.000 1.323 42 W CA -1.048 56.376 57.345 0.131 0.000 1.223 42 W CB 0.542 30.102 29.460 0.165 0.000 1.237 42 W HN 0.188 nan 8.180 nan 0.000 0.535 43 D N 1.965 122.616 120.400 0.417 0.000 2.362 43 D HA 0.236 4.872 4.640 -0.006 0.000 0.242 43 D C 0.243 176.570 176.300 0.045 0.000 1.132 43 D CA 0.061 54.151 54.000 0.150 0.000 0.907 43 D CB 1.214 42.090 40.800 0.126 0.000 1.195 43 D HN 0.396 nan 8.370 nan 0.000 0.429 44 A N 0.365 123.090 122.820 -0.159 0.000 2.466 44 A HA 0.432 4.748 4.320 -0.006 0.000 0.238 44 A C 1.306 178.885 177.584 -0.008 0.000 1.074 44 A CA 0.610 52.513 52.037 -0.223 0.000 0.774 44 A CB 0.140 18.996 19.000 -0.240 0.000 1.015 44 A HN 0.805 nan 8.150 nan 0.000 0.498 45 G N 0.412 109.257 108.800 0.076 0.000 2.159 45 G HA2 -0.119 3.837 3.960 -0.006 0.000 0.256 45 G HA3 -0.119 3.837 3.960 -0.006 0.000 0.256 45 G C 0.422 175.347 174.900 0.042 0.000 0.977 45 G CA 1.183 46.314 45.100 0.052 0.000 0.652 45 G HN 2.205 nan 8.290 nan 0.000 0.531 46 T N -3.176 111.419 114.554 0.068 0.000 2.940 46 T HA 0.676 5.022 4.350 -0.006 0.000 0.288 46 T C 1.310 175.950 174.700 -0.100 0.000 1.033 46 T CA 0.041 62.124 62.100 -0.029 0.000 1.033 46 T CB 2.204 71.049 68.868 -0.039 0.000 1.079 46 T HN 0.486 nan 8.240 nan 0.000 0.496 47 V N 1.919 121.702 119.914 -0.218 0.000 2.407 47 V HA -0.014 4.102 4.120 -0.006 0.000 0.248 47 V C 2.824 178.694 176.094 -0.374 0.000 1.055 47 V CA 2.440 64.594 62.300 -0.243 0.000 1.049 47 V CB -1.435 30.230 31.823 -0.264 0.000 0.662 47 V HN 1.115 nan 8.190 nan 0.000 0.455 48 G N -1.280 107.037 108.800 -0.806 0.000 2.459 48 G HA2 -0.352 3.604 3.960 -0.006 0.000 0.217 48 G HA3 -0.352 3.604 3.960 -0.006 0.000 0.217 48 G C 1.559 176.211 174.900 -0.413 0.000 1.183 48 G CA 1.206 45.473 45.100 -1.388 0.000 0.776 48 G HN 0.522 nan 8.290 nan 0.000 0.552 49 Y N 2.066 122.258 120.300 -0.181 0.000 2.224 49 Y HA -0.123 4.423 4.550 -0.007 0.000 0.289 49 Y C 3.144 179.173 175.900 0.216 0.000 1.146 49 Y CA 1.479 59.700 58.100 0.201 0.000 1.182 49 Y CB -0.292 38.281 38.460 0.188 0.000 0.983 49 Y HN 0.229 nan 8.280 nan 0.000 0.524 50 S N 0.284 115.981 115.700 -0.004 0.000 2.368 50 S HA -0.200 4.266 4.470 -0.006 0.000 0.225 50 S C 2.087 176.680 174.600 -0.011 0.000 1.030 50 S CA 1.632 59.805 58.200 -0.045 0.000 0.999 50 S CB -0.608 62.584 63.200 -0.012 0.000 0.844 50 S HN 0.449 nan 8.310 nan 0.000 0.459 51 L N -0.050 121.215 121.223 0.071 0.000 2.046 51 L HA -0.106 4.231 4.340 -0.006 0.000 0.208 51 L C 2.248 179.356 176.870 0.396 0.000 1.077 51 L CA 1.331 56.315 54.840 0.240 0.000 0.747 51 L CB -0.524 41.702 42.059 0.278 0.000 0.896 51 L HN 0.272 nan 8.230 nan 0.000 0.432 52 F N 0.748 120.836 119.950 0.231 0.000 2.134 52 F HA -0.231 4.292 4.527 -0.006 0.000 0.299 52 F C 2.588 178.388 175.800 -0.000 0.000 1.097 52 F CA 1.553 59.663 58.000 0.182 0.000 1.264 52 F CB -0.255 38.883 39.000 0.230 0.000 1.001 52 F HN 0.049 nan 8.300 nan 0.000 0.479 53 Q N 0.249 119.888 119.800 -0.268 0.000 2.084 53 Q HA -0.223 4.113 4.340 -0.006 0.000 0.202 53 Q C 2.217 178.083 176.000 -0.225 0.000 0.978 53 Q CA 1.909 57.500 55.803 -0.353 0.000 0.844 53 Q CB -0.226 28.320 28.738 -0.320 0.000 0.898 53 Q HN 0.438 nan 8.270 nan 0.000 0.426 54 K N 0.002 120.344 120.400 -0.097 0.000 2.097 54 K HA -0.167 4.149 4.320 -0.006 0.000 0.206 54 K C 1.875 178.437 176.600 -0.063 0.000 1.049 54 K CA 1.152 57.413 56.287 -0.043 0.000 0.933 54 K CB -0.252 32.276 32.500 0.047 0.000 0.717 54 K HN 0.129 nan 8.250 nan 0.000 0.442 55 F N 2.379 122.170 119.950 -0.265 0.000 2.161 55 F HA -0.254 4.269 4.527 -0.006 0.000 0.300 55 F C 2.384 177.951 175.800 -0.389 0.000 1.089 55 F CA 2.062 59.798 58.000 -0.439 0.000 1.282 55 F CB -0.800 37.594 39.000 -1.009 0.000 1.010 55 F HN 0.068 nan 8.300 nan 0.000 0.485 56 T N -2.417 111.809 114.554 -0.547 0.000 2.915 56 T HA -0.159 4.187 4.350 -0.006 0.000 0.269 56 T C 1.662 176.122 174.700 -0.400 0.000 1.071 56 T CA 1.546 63.317 62.100 -0.548 0.000 1.132 56 T CB -0.609 68.028 68.868 -0.386 0.000 0.878 56 T HN 0.526 nan 8.240 nan 0.000 0.479 57 E N 0.594 120.617 120.200 -0.295 0.000 2.107 57 E HA -0.020 4.326 4.350 -0.006 0.000 0.191 57 E C 2.433 178.904 176.600 -0.214 0.000 0.982 57 E CA 0.601 56.877 56.400 -0.205 0.000 0.809 57 E CB -0.114 29.504 29.700 -0.137 0.000 0.756 57 E HN 0.298 nan 8.360 nan 0.000 0.459 58 R N 1.178 121.527 120.500 -0.251 0.000 2.081 58 R HA -0.106 4.231 4.340 -0.006 0.000 0.235 58 R C 2.034 178.159 176.300 -0.292 0.000 1.131 58 R CA 1.076 57.048 56.100 -0.214 0.000 0.960 58 R CB -0.724 29.494 30.300 -0.137 0.000 0.856 58 R HN 0.018 nan 8.270 nan 0.000 0.436 59 V N 1.154 120.768 119.914 -0.500 0.000 2.343 59 V HA -0.227 3.889 4.120 -0.006 0.000 0.247 59 V C 2.412 178.355 176.094 -0.251 0.000 1.051 59 V CA 2.182 64.222 62.300 -0.433 0.000 1.036 59 V CB -0.562 30.925 31.823 -0.560 0.000 0.654 59 V HN 0.423 nan 8.190 nan 0.000 0.451 60 K N 0.311 120.570 120.400 -0.236 0.000 2.026 60 K HA -0.266 4.050 4.320 -0.006 0.000 0.208 60 K C 2.244 178.766 176.600 -0.130 0.000 1.048 60 K CA 2.099 58.287 56.287 -0.165 0.000 0.929 60 K CB -0.181 32.229 32.500 -0.150 0.000 0.713 60 K HN 0.592 nan 8.250 nan 0.000 0.439 61 E N 0.550 120.674 120.200 -0.127 0.000 2.077 61 E HA -0.183 4.163 4.350 -0.006 0.000 0.193 61 E C 1.990 178.540 176.600 -0.083 0.000 0.989 61 E CA 1.045 57.389 56.400 -0.093 0.000 0.800 61 E CB -0.046 29.604 29.700 -0.083 0.000 0.746 61 E HN 0.364 nan 8.360 nan 0.000 0.452 62 L N 0.454 121.619 121.223 -0.097 0.000 2.291 62 L HA -0.058 4.278 4.340 -0.006 0.000 0.214 62 L C 2.178 179.007 176.870 -0.069 0.000 1.120 62 L CA 1.441 56.236 54.840 -0.075 0.000 0.799 62 L CB -0.091 41.921 42.059 -0.078 0.000 0.925 62 L HN 0.305 nan 8.230 nan 0.000 0.446 63 T N -6.051 108.453 114.554 -0.084 0.000 3.129 63 T HA 0.093 4.439 4.350 -0.006 0.000 0.267 63 T C 0.375 175.032 174.700 -0.072 0.000 1.018 63 T CA -0.397 61.656 62.100 -0.079 0.000 0.903 63 T CB 0.050 68.858 68.868 -0.101 0.000 1.067 63 T HN 0.173 nan 8.240 nan 0.000 0.549 64 D N 1.488 121.847 120.400 -0.068 0.000 2.751 64 D HA -0.192 4.444 4.640 -0.006 0.000 0.233 64 D C 1.319 177.581 176.300 -0.065 0.000 1.149 64 D CA 1.483 55.447 54.000 -0.060 0.000 0.682 64 D CB -1.674 39.097 40.800 -0.049 0.000 1.068 64 D HN 0.968 nan 8.370 nan 0.000 0.429 65 G N -0.316 108.437 108.800 -0.079 0.000 2.179 65 G HA2 -0.434 3.523 3.960 -0.006 0.000 0.260 65 G HA3 -0.434 3.523 3.960 -0.006 0.000 0.260 65 G C 0.951 175.801 174.900 -0.083 0.000 0.977 65 G CA 0.798 45.849 45.100 -0.082 0.000 0.641 65 G HN 0.498 nan 8.290 nan 0.000 0.533 66 Q N -1.274 118.482 119.800 -0.074 0.000 2.224 66 Q HA 0.218 4.555 4.340 -0.006 0.000 0.203 66 Q C 0.905 176.876 176.000 -0.048 0.000 0.970 66 Q CA 1.062 56.837 55.803 -0.046 0.000 0.865 66 Q CB 0.186 28.915 28.738 -0.014 0.000 0.922 66 Q HN 0.558 nan 8.270 nan 0.000 0.445 67 L N 1.171 122.314 121.223 -0.133 0.000 2.342 67 L HA 0.311 4.647 4.340 -0.006 0.000 0.276 67 L C -1.383 175.350 176.870 -0.229 0.000 0.997 67 L CA -0.206 54.481 54.840 -0.255 0.000 0.838 67 L CB 1.567 43.391 42.059 -0.392 0.000 1.224 67 L HN -0.114 nan 8.230 nan 0.000 0.416 68 E N 4.751 124.830 120.200 -0.201 0.000 2.155 68 E HA 0.426 4.772 4.350 -0.006 0.000 0.264 68 E C -1.174 175.381 176.600 -0.076 0.000 0.886 68 E CA -0.785 55.536 56.400 -0.133 0.000 0.752 68 E CB 2.538 32.187 29.700 -0.086 0.000 1.133 68 E HN 0.362 nan 8.360 nan 0.000 0.414 69 V N 3.572 123.453 119.914 -0.055 0.000 2.383 69 V HA 0.102 4.218 4.120 -0.006 0.000 0.275 69 V C 0.132 176.253 176.094 0.045 0.000 1.036 69 V CA -0.489 61.863 62.300 0.086 0.000 0.889 69 V CB 1.287 33.181 31.823 0.118 0.000 0.985 69 V HN 0.639 nan 8.190 nan 0.000 0.459 70 Q N 8.154 128.032 119.800 0.130 0.000 2.322 70 Q HA 0.344 4.680 4.340 -0.006 0.000 0.256 70 Q C -2.437 173.558 176.000 -0.008 0.000 0.960 70 Q CA -1.797 54.016 55.803 0.016 0.000 0.934 70 Q CB 1.752 30.538 28.738 0.079 0.000 1.200 70 Q HN 0.487 nan 8.270 nan 0.000 0.435 71 P HA 0.200 nan 4.420 nan 0.000 0.279 71 P C -1.290 175.970 177.300 -0.067 0.000 1.239 71 P CA -0.114 63.070 63.100 0.140 0.000 0.789 71 P CB 0.566 32.274 31.700 0.015 0.000 0.933 72 F N 3.414 123.726 119.950 0.602 0.000 2.539 72 F HA 0.398 4.921 4.527 -0.007 0.000 0.318 72 F C -1.914 174.069 175.800 0.306 0.000 1.135 72 F CA -2.260 55.961 58.000 0.370 0.000 0.915 72 F CB 2.332 41.467 39.000 0.224 0.000 1.176 72 F HN 0.184 nan 8.300 nan 0.000 0.440 73 P HA 0.215 nan 4.420 nan 0.000 0.274 73 P C -0.717 176.585 177.300 0.005 0.000 1.246 73 P CA -0.345 62.639 63.100 -0.193 0.000 0.795 73 P CB 0.880 32.154 31.700 -0.710 0.000 1.006 74 A N 0.746 123.566 122.820 0.001 0.000 2.567 74 A HA 0.345 4.661 4.320 -0.006 0.000 0.240 74 A C 1.557 179.144 177.584 0.004 0.000 1.053 74 A CA 0.944 52.991 52.037 0.016 0.000 0.755 74 A CB -1.748 17.274 19.000 0.037 0.000 0.978 74 A HN 0.910 nan 8.150 nan 0.000 0.507 75 G N 0.875 109.679 108.800 0.006 0.000 2.184 75 G HA2 -0.081 3.875 3.960 -0.006 0.000 0.264 75 G HA3 -0.081 3.875 3.960 -0.006 0.000 0.264 75 G C 1.182 176.091 174.900 0.015 0.000 0.975 75 G CA 1.267 46.368 45.100 0.003 0.000 0.642 75 G HN 2.009 nan 8.290 nan 0.000 0.536 76 A N -0.816 122.030 122.820 0.044 0.000 1.929 76 A HA 0.421 4.737 4.320 -0.006 0.000 0.216 76 A C 2.481 180.065 177.584 0.000 0.000 1.176 76 A CA 2.756 54.836 52.037 0.073 0.000 0.628 76 A CB -0.151 18.981 19.000 0.220 0.000 0.816 76 A HN 1.078 nan 8.150 nan 0.000 0.444 77 V N -1.440 118.436 119.914 -0.064 0.000 2.743 77 V HA 0.159 4.276 4.120 -0.006 0.000 0.237 77 V C 0.777 176.827 176.094 -0.072 0.000 1.113 77 V CA 1.146 63.354 62.300 -0.154 0.000 1.141 77 V CB 0.395 32.027 31.823 -0.318 0.000 0.873 77 V HN 0.514 nan 8.190 nan 0.000 0.486 78 V N -2.684 117.209 119.914 -0.034 0.000 3.167 78 V HA 0.950 5.066 4.120 -0.006 0.000 0.310 78 V C 0.136 176.239 176.094 0.015 0.000 1.207 78 V CA -0.422 61.877 62.300 -0.002 0.000 1.059 78 V CB 1.014 32.844 31.823 0.012 0.000 1.079 78 V HN 0.264 nan 8.190 nan 0.000 0.446 79 G N 0.171 108.990 108.800 0.031 0.000 2.527 79 G HA2 0.416 4.372 3.960 -0.006 0.000 0.248 79 G HA3 0.416 4.372 3.960 -0.006 0.000 0.248 79 G C 0.708 175.616 174.900 0.013 0.000 1.231 79 G CA 0.549 45.662 45.100 0.023 0.000 0.838 79 G HN 1.040 nan 8.290 nan 0.000 0.570 80 T N 1.525 116.022 114.554 -0.095 0.000 2.635 80 T HA -0.197 4.149 4.350 -0.006 0.000 0.267 80 T C 1.850 176.487 174.700 -0.104 0.000 1.040 80 T CA 1.759 63.748 62.100 -0.186 0.000 1.156 80 T CB -0.307 68.287 68.868 -0.458 0.000 0.863 80 T HN 0.393 nan 8.240 nan 0.000 0.430 81 F N 1.464 121.499 119.950 0.142 0.000 2.771 81 F HA 0.097 4.620 4.527 -0.007 0.000 0.299 81 F C 1.876 177.871 175.800 0.326 0.000 1.177 81 F CA -0.032 58.126 58.000 0.262 0.000 1.450 81 F CB -0.316 38.736 39.000 0.088 0.000 1.114 81 F HN 0.163 nan 8.300 nan 0.000 0.587 82 D N -0.666 119.925 120.400 0.317 0.000 2.339 82 D HA 0.039 4.675 4.640 -0.006 0.000 0.217 82 D C 2.190 178.597 176.300 0.178 0.000 1.050 82 D CA 0.337 54.464 54.000 0.212 0.000 0.856 82 D CB 0.002 40.879 40.800 0.128 0.000 0.922 82 D HN 0.302 nan 8.370 nan 0.000 0.518 83 M N -0.204 119.553 119.600 0.261 0.000 2.159 83 M HA -0.137 4.339 4.480 -0.006 0.000 0.263 83 M C 2.021 178.357 176.300 0.060 0.000 1.063 83 M CA 1.129 56.546 55.300 0.194 0.000 1.110 83 M CB -0.311 32.472 32.600 0.305 0.000 1.374 83 M HN -0.011 nan 8.290 nan 0.000 0.411 84 F N 1.799 121.540 119.950 -0.348 0.000 2.043 84 F HA -0.311 4.212 4.527 -0.006 0.000 0.297 84 F C 2.063 177.677 175.800 -0.309 0.000 1.121 84 F CA 1.981 59.575 58.000 -0.677 0.000 1.199 84 F CB -0.225 37.960 39.000 -1.358 0.000 0.968 84 F HN 0.150 nan 8.300 nan 0.000 0.478 85 D N 0.166 120.611 120.400 0.074 0.000 2.178 85 D HA -0.099 4.537 4.640 -0.006 0.000 0.202 85 D C 2.322 178.599 176.300 -0.037 0.000 0.974 85 D CA 1.205 55.224 54.000 0.031 0.000 0.841 85 D CB -0.509 40.341 40.800 0.083 0.000 0.953 85 D HN 0.398 nan 8.370 nan 0.000 0.478 86 A N 0.707 123.514 122.820 -0.021 0.000 1.902 86 A HA -0.139 4.177 4.320 -0.006 0.000 0.217 86 A C 2.513 180.056 177.584 -0.069 0.000 1.181 86 A CA 1.216 53.236 52.037 -0.030 0.000 0.623 86 A CB -0.648 18.347 19.000 -0.007 0.000 0.818 86 A HN 0.148 nan 8.150 nan 0.000 0.443 87 V N -0.266 119.582 119.914 -0.110 0.000 2.453 87 V HA -0.196 3.921 4.120 -0.006 0.000 0.247 87 V C 2.412 178.400 176.094 -0.175 0.000 1.048 87 V CA 2.120 64.335 62.300 -0.143 0.000 1.049 87 V CB -0.620 31.105 31.823 -0.164 0.000 0.672 87 V HN 0.525 nan 8.190 nan 0.000 0.457 88 K N 0.463 120.720 120.400 -0.239 0.000 2.063 88 K HA -0.187 4.129 4.320 -0.006 0.000 0.208 88 K C 2.120 178.653 176.600 -0.111 0.000 1.048 88 K CA 2.010 58.169 56.287 -0.215 0.000 0.928 88 K CB -0.276 32.069 32.500 -0.257 0.000 0.713 88 K HN 0.705 nan 8.250 nan 0.000 0.442 89 T N -3.880 110.625 114.554 -0.083 0.000 3.100 89 T HA 0.171 4.518 4.350 -0.006 0.000 0.253 89 T C 1.274 175.948 174.700 -0.043 0.000 1.118 89 T CA 0.562 62.634 62.100 -0.047 0.000 1.058 89 T CB 0.596 69.448 68.868 -0.028 0.000 0.953 89 T HN 0.349 nan 8.240 nan 0.000 0.515 90 G N 0.430 109.194 108.800 -0.060 0.000 2.175 90 G HA2 -0.309 3.647 3.960 -0.006 0.000 0.244 90 G HA3 -0.309 3.647 3.960 -0.006 0.000 0.244 90 G C 0.903 175.778 174.900 -0.041 0.000 0.982 90 G CA 0.171 45.239 45.100 -0.053 0.000 0.641 90 G HN 0.492 nan 8.290 nan 0.000 0.527 91 V N 0.175 120.066 119.914 -0.039 0.000 2.469 91 V HA 0.103 4.219 4.120 -0.006 0.000 0.251 91 V C 1.579 177.647 176.094 -0.043 0.000 1.064 91 V CA 1.944 64.222 62.300 -0.036 0.000 1.066 91 V CB -0.179 31.623 31.823 -0.034 0.000 0.667 91 V HN 0.443 nan 8.190 nan 0.000 0.461 92 L N -0.228 120.966 121.223 -0.047 0.000 2.346 92 L HA 0.394 4.730 4.340 -0.006 0.000 0.274 92 L C 0.710 177.542 176.870 -0.064 0.000 1.007 92 L CA -0.535 54.285 54.840 -0.034 0.000 0.818 92 L CB 1.963 44.011 42.059 -0.017 0.000 1.284 92 L HN 0.068 nan 8.230 nan 0.000 0.424 93 D N 1.767 122.128 120.400 -0.066 0.000 2.234 93 D HA 0.072 4.709 4.640 -0.006 0.000 0.205 93 D C 0.668 176.787 176.300 -0.302 0.000 0.962 93 D CA 0.730 54.582 54.000 -0.247 0.000 0.855 93 D CB 0.828 41.425 40.800 -0.339 0.000 0.951 93 D HN 0.685 nan 8.370 nan 0.000 0.500 94 G N -0.009 108.733 108.800 -0.096 0.000 2.608 94 G HA2 0.570 4.526 3.960 -0.006 0.000 0.291 94 G HA3 0.570 4.526 3.960 -0.006 0.000 0.291 94 G C -1.336 173.612 174.900 0.081 0.000 1.425 94 G CA -0.701 44.382 45.100 -0.029 0.000 0.787 94 G HN 0.043 nan 8.290 nan 0.000 0.484 95 M N -0.589 119.045 119.600 0.057 0.000 2.575 95 M HA 0.611 5.087 4.480 -0.006 0.000 0.284 95 M C -1.569 174.602 176.300 -0.215 0.000 1.253 95 M CA -0.993 54.307 55.300 0.000 0.000 0.861 95 M CB 2.724 35.356 32.600 0.053 0.000 1.733 95 M HN 0.470 nan 8.290 nan 0.000 0.462 96 N N 2.469 120.918 118.700 -0.419 0.000 2.790 96 N HA 0.454 5.190 4.740 -0.006 0.000 0.256 96 N C -3.140 171.943 175.510 -0.712 0.000 1.409 96 N CA -1.167 51.382 53.050 -0.835 0.000 0.799 96 N CB 1.819 39.638 38.487 -1.114 0.000 1.170 96 N HN 0.511 nan 8.380 nan 0.000 0.507 97 P HA 0.411 nan 4.420 nan 0.000 0.307 97 P C -1.016 175.738 177.300 -0.910 0.000 1.307 97 P CA -0.561 62.196 63.100 -0.571 0.000 0.814 97 P CB 1.238 32.873 31.700 -0.109 0.000 1.311 98 F N -0.272 119.112 119.950 -0.942 0.000 2.404 98 F HA 0.190 4.714 4.527 -0.005 0.000 0.358 98 F C 1.975 177.255 175.800 -0.867 0.000 1.120 98 F CA 0.345 57.756 58.000 -0.981 0.000 1.144 98 F CB 0.099 38.316 39.000 -1.305 0.000 1.133 98 F HN 0.170 nan 8.300 nan 0.000 0.495 99 T N 2.927 117.266 114.554 -0.357 0.000 2.721 99 T HA -0.221 4.125 4.350 -0.006 0.000 0.268 99 T C 1.870 176.460 174.700 -0.183 0.000 1.038 99 T CA 1.636 63.648 62.100 -0.147 0.000 1.145 99 T CB -0.289 68.638 68.868 0.099 0.000 0.858 99 T HN 0.497 nan 8.240 nan 0.000 0.459 100 L N -1.284 119.822 121.223 -0.196 0.000 2.622 100 L HA 0.198 4.534 4.340 -0.006 0.000 0.233 100 L C 1.628 178.457 176.870 -0.069 0.000 1.156 100 L CA 0.747 55.519 54.840 -0.114 0.000 0.866 100 L CB -1.683 40.302 42.059 -0.125 0.000 0.980 100 L HN 0.052 nan 8.230 nan 0.000 0.448 101 Y N -0.391 119.644 120.300 -0.442 0.000 2.421 101 Y HA -0.095 4.451 4.550 -0.007 0.000 0.292 101 Y C 1.373 177.102 175.900 -0.285 0.000 1.136 101 Y CA 0.205 58.019 58.100 -0.476 0.000 1.255 101 Y CB -0.886 37.044 38.460 -0.884 0.000 0.991 101 Y HN 0.375 nan 8.280 nan 0.000 0.552 102 W N -1.329 120.111 121.300 0.233 0.000 3.325 102 W HA 0.431 5.088 4.660 -0.006 0.000 0.370 102 W C 1.959 178.478 176.519 0.001 0.000 1.169 102 W CA 0.132 57.485 57.345 0.013 0.000 1.874 102 W CB -0.258 29.186 29.460 -0.027 0.000 1.076 102 W HN -0.126 nan 8.180 nan 0.000 0.684 103 A N 1.042 123.985 122.820 0.206 0.000 1.940 103 A HA -0.110 4.206 4.320 -0.006 0.000 0.219 103 A C 2.273 180.042 177.584 0.309 0.000 1.176 103 A CA 1.986 54.155 52.037 0.221 0.000 0.631 103 A CB -1.170 17.863 19.000 0.056 0.000 0.814 103 A HN 0.386 nan 8.150 nan 0.000 0.446 104 G N -0.111 108.814 108.800 0.208 0.000 2.443 104 G HA2 -0.161 3.795 3.960 -0.006 0.000 0.219 104 G HA3 -0.161 3.795 3.960 -0.006 0.000 0.219 104 G C 1.649 176.587 174.900 0.064 0.000 1.131 104 G CA 0.974 46.161 45.100 0.146 0.000 0.775 104 G HN 0.750 nan 8.290 nan 0.000 0.547 105 R N -1.492 119.023 120.500 0.026 0.000 2.250 105 R HA 0.398 4.734 4.340 -0.006 0.000 0.194 105 R C 0.552 176.833 176.300 -0.032 0.000 0.927 105 R CA 0.010 56.075 56.100 -0.058 0.000 1.052 105 R CB 0.250 30.418 30.300 -0.220 0.000 1.055 105 R HN 0.259 nan 8.270 nan 0.000 0.537 106 M N 1.717 121.330 119.600 0.022 0.000 1.980 106 M HA 0.324 4.801 4.480 -0.006 0.000 0.282 106 M C -2.290 174.104 176.300 0.158 0.000 0.878 106 M CA -2.123 53.203 55.300 0.045 0.000 0.900 106 M CB 2.585 35.159 32.600 -0.043 0.000 1.577 106 M HN -0.230 nan 8.290 nan 0.000 0.396 107 P HA -0.190 nan 4.420 nan 0.000 0.217 107 P C 1.511 179.063 177.300 0.419 0.000 1.148 107 P CA 0.999 64.312 63.100 0.355 0.000 0.834 107 P CB 0.310 32.158 31.700 0.247 0.000 0.783 108 V N 0.055 120.158 119.914 0.316 0.000 2.594 108 V HA -0.210 3.906 4.120 -0.006 0.000 0.253 108 V C 2.100 178.392 176.094 0.330 0.000 1.069 108 V CA 2.722 65.235 62.300 0.354 0.000 1.082 108 V CB -1.598 30.358 31.823 0.221 0.000 0.680 108 V HN 0.294 nan 8.190 nan 0.000 0.469 109 T N -2.064 112.630 114.554 0.233 0.000 3.051 109 T HA 0.011 4.357 4.350 -0.006 0.000 0.269 109 T C 1.719 176.487 174.700 0.112 0.000 1.127 109 T CA 1.124 63.359 62.100 0.225 0.000 1.107 109 T CB -0.420 68.618 68.868 0.283 0.000 0.898 109 T HN 0.577 nan 8.240 nan 0.000 0.517 110 A N 0.176 123.009 122.820 0.021 0.000 2.167 110 A HA 0.365 4.681 4.320 -0.006 0.000 0.214 110 A C 1.370 178.667 177.584 -0.478 0.000 1.151 110 A CA 0.265 52.103 52.037 -0.333 0.000 0.735 110 A CB -0.705 17.907 19.000 -0.646 0.000 0.802 110 A HN 0.570 nan 8.150 nan 0.000 0.467 111 F N -1.217 118.775 119.950 0.070 0.000 2.653 111 F HA 0.339 4.862 4.527 -0.006 0.000 0.304 111 F C 1.071 177.024 175.800 0.256 0.000 1.092 111 F CA 0.087 58.180 58.000 0.154 0.000 1.279 111 F CB 0.413 39.434 39.000 0.035 0.000 1.044 111 F HN 0.037 nan 8.300 nan 0.000 0.564 112 L N -1.188 120.234 121.223 0.333 0.000 2.700 112 L HA 0.275 4.611 4.340 -0.006 0.000 0.234 112 L C 0.494 177.485 176.870 0.201 0.000 1.156 112 L CA 0.185 55.292 54.840 0.445 0.000 0.946 112 L CB 0.133 42.457 42.059 0.441 0.000 1.216 112 L HN 0.012 nan 8.230 nan 0.000 0.493 113 S N -0.828 114.778 115.700 -0.157 0.000 2.570 113 S HA 0.411 4.877 4.470 -0.006 0.000 0.270 113 S C -0.284 173.892 174.600 -0.707 0.000 1.149 113 S CA -0.556 57.323 58.200 -0.534 0.000 0.837 113 S CB 1.645 64.682 63.200 -0.272 0.000 1.124 113 S HN 0.195 nan 8.310 nan 0.000 0.465 114 S N 1.943 117.117 115.700 -0.876 0.000 2.566 114 S HA 0.432 4.898 4.470 -0.006 0.000 0.280 114 S C -0.549 173.926 174.600 -0.208 0.000 1.343 114 S CA 0.055 57.949 58.200 -0.510 0.000 1.036 114 S CB -0.310 62.657 63.200 -0.388 0.000 0.866 114 S HN 0.883 nan 8.310 nan 0.000 0.526 115 Y N -1.377 118.867 120.300 -0.093 0.000 2.576 115 Y HA 0.775 5.321 4.550 -0.007 0.000 0.346 115 Y C -0.008 175.902 175.900 0.018 0.000 1.018 115 Y CA -1.576 56.446 58.100 -0.131 0.000 1.050 115 Y CB 0.595 38.884 38.460 -0.285 0.000 1.280 115 Y HN 0.891 nan 8.280 nan 0.000 0.474 116 A N 3.135 126.094 122.820 0.232 0.000 2.572 116 A HA 0.190 4.506 4.320 -0.006 0.000 0.256 116 A C 0.750 178.583 177.584 0.416 0.000 1.041 116 A CA 0.666 52.829 52.037 0.209 0.000 0.790 116 A CB -1.186 17.863 19.000 0.082 0.000 0.947 116 A HN 1.204 nan 8.150 nan 0.000 0.518 117 L N 0.536 121.909 121.223 0.250 0.000 4.429 117 L HA -0.300 4.036 4.340 -0.006 0.000 0.422 117 L C 1.245 178.401 176.870 0.477 0.000 1.149 117 L CA 0.513 55.546 54.840 0.321 0.000 0.972 117 L CB -2.107 40.124 42.059 0.286 0.000 2.059 117 L HN 0.985 nan 8.230 nan 0.000 0.870 118 G N -0.148 108.775 108.800 0.206 0.000 2.829 118 G HA2 0.598 4.555 3.960 -0.006 0.000 0.173 118 G HA3 0.598 4.555 3.960 -0.006 0.000 0.173 118 G C 0.059 174.936 174.900 -0.038 0.000 1.476 118 G CA -0.819 44.204 45.100 -0.129 0.000 1.072 118 G HN 0.062 nan 8.290 nan 0.000 0.577 119 L N 1.257 122.285 121.223 -0.326 0.000 2.540 119 L HA 0.134 4.470 4.340 -0.006 0.000 0.276 119 L C 0.202 177.128 176.870 0.093 0.000 1.212 119 L CA 0.121 54.754 54.840 -0.344 0.000 0.893 119 L CB 0.607 42.185 42.059 -0.800 0.000 1.138 119 L HN 0.729 nan 8.230 nan 0.000 0.491 120 D N 0.983 121.480 120.400 0.162 0.000 2.563 120 D HA 0.132 4.768 4.640 -0.006 0.000 0.237 120 D C 0.200 176.625 176.300 0.208 0.000 1.282 120 D CA -0.340 53.790 54.000 0.217 0.000 0.816 120 D CB 0.419 41.341 40.800 0.202 0.000 1.066 120 D HN 0.292 nan 8.370 nan 0.000 0.501 121 R N 0.422 121.052 120.500 0.216 0.000 2.670 121 R HA 0.405 4.741 4.340 -0.006 0.000 0.289 121 R C -2.089 174.379 176.300 0.279 0.000 0.965 121 R CA -1.861 54.362 56.100 0.205 0.000 0.899 121 R CB 1.958 32.351 30.300 0.155 0.000 1.173 121 R HN -0.229 nan 8.270 nan 0.000 0.456 122 P HA -0.224 nan 4.420 nan 0.000 0.216 122 P C 0.462 177.996 177.300 0.389 0.000 1.153 122 P CA 1.579 64.827 63.100 0.248 0.000 0.858 122 P CB 0.148 31.885 31.700 0.061 0.000 0.789 123 D N -0.876 119.713 120.400 0.316 0.000 2.218 123 D HA -0.215 4.421 4.640 -0.006 0.000 0.204 123 D C 1.794 178.270 176.300 0.295 0.000 0.976 123 D CA 1.154 55.325 54.000 0.285 0.000 0.853 123 D CB -0.915 39.976 40.800 0.151 0.000 0.939 123 D HN 0.227 nan 8.370 nan 0.000 0.481 124 Q N -0.827 119.127 119.800 0.256 0.000 2.083 124 Q HA -0.053 4.283 4.340 -0.006 0.000 0.198 124 Q C 1.624 177.794 176.000 0.283 0.000 0.969 124 Q CA 1.204 57.140 55.803 0.222 0.000 0.838 124 Q CB -0.247 28.443 28.738 -0.080 0.000 0.900 124 Q HN 0.459 nan 8.270 nan 0.000 0.436 125 W N 0.869 122.351 121.300 0.303 0.000 2.402 125 W HA -0.119 4.537 4.660 -0.007 0.000 0.286 125 W C 2.192 179.047 176.519 0.559 0.000 1.221 125 W CA 0.947 58.547 57.345 0.426 0.000 1.257 125 W CB 0.056 29.711 29.460 0.324 0.000 1.120 125 W HN 0.195 nan 8.180 nan 0.000 0.551 126 E N -0.233 120.360 120.200 0.655 0.000 2.051 126 E HA -0.161 4.185 4.350 -0.006 0.000 0.192 126 E C 2.061 178.991 176.600 0.549 0.000 0.991 126 E CA 2.231 59.027 56.400 0.661 0.000 0.799 126 E CB -0.512 29.578 29.700 0.651 0.000 0.748 126 E HN -0.013 nan 8.360 nan 0.000 0.449 127 T N -0.306 114.469 114.554 0.370 0.000 2.708 127 T HA -0.177 4.169 4.350 -0.006 0.000 0.266 127 T C 1.211 175.943 174.700 0.054 0.000 1.037 127 T CA 1.413 63.618 62.100 0.175 0.000 1.146 127 T CB -0.671 68.239 68.868 0.070 0.000 0.865 127 T HN 0.428 nan 8.240 nan 0.000 0.435 128 W N 0.970 122.223 121.300 -0.078 0.000 2.335 128 W HA -0.123 4.533 4.660 -0.005 0.000 0.311 128 W C 1.682 178.114 176.519 -0.146 0.000 1.213 128 W CA 0.936 58.146 57.345 -0.226 0.000 1.274 128 W CB -0.727 28.563 29.460 -0.284 0.000 1.148 128 W HN 0.191 nan 8.180 nan 0.000 0.498 129 F N -1.429 118.421 119.950 -0.168 0.000 2.113 129 F HA -0.158 4.365 4.527 -0.007 0.000 0.297 129 F C 2.033 177.459 175.800 -0.623 0.000 1.103 129 F CA 1.989 59.691 58.000 -0.496 0.000 1.248 129 F CB -1.116 37.703 39.000 -0.301 0.000 0.999 129 F HN -0.191 nan 8.300 nan 0.000 0.475 130 Y N -1.395 118.986 120.300 0.135 0.000 2.523 130 Y HA -0.025 4.521 4.550 -0.007 0.000 0.279 130 Y C 2.167 178.062 175.900 -0.009 0.000 1.139 130 Y CA 0.770 58.919 58.100 0.081 0.000 1.296 130 Y CB -0.024 38.544 38.460 0.180 0.000 1.045 130 Y HN 0.077 nan 8.280 nan 0.000 0.538 131 S N -2.272 113.423 115.700 -0.009 0.000 2.651 131 S HA 0.157 4.623 4.470 -0.006 0.000 0.259 131 S C 0.807 175.301 174.600 -0.177 0.000 1.073 131 S CA -0.268 57.897 58.200 -0.058 0.000 1.090 131 S CB -0.440 62.745 63.200 -0.025 0.000 1.042 131 S HN 0.278 nan 8.310 nan 0.000 0.581 132 L N 1.619 122.651 121.223 -0.317 0.000 2.653 132 L HA 0.494 4.830 4.340 -0.006 0.000 0.231 132 L C 1.644 178.232 176.870 -0.470 0.000 1.153 132 L CA 0.416 55.029 54.840 -0.378 0.000 0.933 132 L CB 0.006 41.814 42.059 -0.418 0.000 1.175 132 L HN 0.627 nan 8.230 nan 0.000 0.473 133 G N -0.231 108.279 108.800 -0.484 0.000 2.176 133 G HA2 -0.268 3.688 3.960 -0.006 0.000 0.232 133 G HA3 -0.268 3.688 3.960 -0.006 0.000 0.232 133 G C 0.979 175.468 174.900 -0.685 0.000 0.986 133 G CA 0.123 44.955 45.100 -0.447 0.000 0.643 133 G HN 0.412 nan 8.290 nan 0.000 0.522 134 G N 0.675 108.667 108.800 -1.347 0.000 2.440 134 G HA2 0.015 3.971 3.960 -0.006 0.000 0.218 134 G HA3 0.015 3.971 3.960 -0.006 0.000 0.218 134 G C 1.769 176.119 174.900 -0.916 0.000 1.154 134 G CA 1.723 45.621 45.100 -2.002 0.000 0.767 134 G HN 1.097 nan 8.290 nan 0.000 0.552 135 L N 0.940 121.867 121.223 -0.493 0.000 2.042 135 L HA -0.039 4.297 4.340 -0.006 0.000 0.210 135 L C 2.208 179.017 176.870 -0.102 0.000 1.076 135 L CA 2.642 57.425 54.840 -0.096 0.000 0.749 135 L CB -0.619 41.354 42.059 -0.143 0.000 0.893 135 L HN 0.265 nan 8.230 nan 0.000 0.432 136 D N -0.892 119.423 120.400 -0.143 0.000 2.178 136 D HA -0.183 4.453 4.640 -0.006 0.000 0.202 136 D C 2.143 178.415 176.300 -0.047 0.000 0.974 136 D CA 1.374 55.336 54.000 -0.063 0.000 0.841 136 D CB -0.071 40.699 40.800 -0.050 0.000 0.953 136 D HN 0.502 nan 8.370 nan 0.000 0.478 137 I N 0.255 120.773 120.570 -0.087 0.000 2.202 137 I HA -0.206 3.960 4.170 -0.006 0.000 0.242 137 I C 2.482 178.562 176.117 -0.061 0.000 1.091 137 I CA 0.975 62.275 61.300 0.001 0.000 1.368 137 I CB -0.354 37.676 38.000 0.050 0.000 1.058 137 I HN 0.028 nan 8.210 nan 0.000 0.410 138 A N 0.968 123.727 122.820 -0.101 0.000 1.883 138 A HA -0.225 4.091 4.320 -0.006 0.000 0.217 138 A C 2.413 179.973 177.584 -0.039 0.000 1.186 138 A CA 1.625 53.574 52.037 -0.146 0.000 0.624 138 A CB -0.649 18.024 19.000 -0.546 0.000 0.822 138 A HN 0.295 nan 8.150 nan 0.000 0.444 139 R N -0.960 119.504 120.500 -0.059 0.000 2.091 139 R HA -0.109 4.228 4.340 -0.006 0.000 0.238 139 R C 2.535 178.837 176.300 0.003 0.000 1.136 139 R CA 1.630 57.707 56.100 -0.039 0.000 0.959 139 R CB -0.288 29.975 30.300 -0.063 0.000 0.856 139 R HN 0.492 nan 8.270 nan 0.000 0.437 140 R N -0.004 120.483 120.500 -0.021 0.000 2.066 140 R HA -0.074 4.262 4.340 -0.006 0.000 0.232 140 R C 2.347 178.513 176.300 -0.223 0.000 1.131 140 R CA 1.382 57.476 56.100 -0.010 0.000 0.955 140 R CB -0.311 30.062 30.300 0.121 0.000 0.851 140 R HN 0.205 nan 8.270 nan 0.000 0.432 141 A N 0.431 122.882 122.820 -0.616 0.000 1.877 141 A HA -0.157 4.159 4.320 -0.006 0.000 0.216 141 A C 1.919 179.246 177.584 -0.428 0.000 1.186 141 A CA 1.258 52.694 52.037 -1.001 0.000 0.620 141 A CB -0.632 17.733 19.000 -1.058 0.000 0.822 141 A HN 0.233 nan 8.150 nan 0.000 0.443 142 F N 0.083 119.902 119.950 -0.218 0.000 2.234 142 F HA -0.025 4.498 4.527 -0.007 0.000 0.299 142 F C 2.740 178.497 175.800 -0.071 0.000 1.087 142 F CA 0.879 58.820 58.000 -0.098 0.000 1.340 142 F CB -0.293 38.668 39.000 -0.066 0.000 1.031 142 F HN 0.259 nan 8.300 nan 0.000 0.500 143 A N -0.119 122.766 122.820 0.109 0.000 1.940 143 A HA -0.219 4.097 4.320 -0.006 0.000 0.219 143 A C 2.065 179.692 177.584 0.072 0.000 1.176 143 A CA 1.753 53.854 52.037 0.106 0.000 0.631 143 A CB -0.726 18.347 19.000 0.122 0.000 0.814 143 A HN 0.428 nan 8.150 nan 0.000 0.446 144 E N -0.522 119.703 120.200 0.041 0.000 2.265 144 E HA -0.148 4.198 4.350 -0.006 0.000 0.196 144 E C 1.289 177.912 176.600 0.037 0.000 0.996 144 E CA 0.846 57.277 56.400 0.053 0.000 0.832 144 E CB 0.008 29.753 29.700 0.076 0.000 0.756 144 E HN 0.594 nan 8.360 nan 0.000 0.491 145 Q N -0.814 118.995 119.800 0.015 0.000 2.280 145 Q HA 0.100 4.436 4.340 -0.006 0.000 0.201 145 Q C 0.831 176.808 176.000 -0.037 0.000 0.890 145 Q CA 0.531 56.332 55.803 -0.003 0.000 0.947 145 Q CB 1.384 30.110 28.738 -0.020 0.000 1.081 145 Q HN 0.340 nan 8.270 nan 0.000 0.502 146 G N 1.378 110.180 108.800 0.005 0.000 2.198 146 G HA2 -0.249 3.707 3.960 -0.006 0.000 0.257 146 G HA3 -0.249 3.707 3.960 -0.006 0.000 0.257 146 G C -0.218 174.673 174.900 -0.015 0.000 1.042 146 G CA 0.133 45.234 45.100 0.003 0.000 0.791 146 G HN 0.261 nan 8.290 nan 0.000 0.502 147 L N -1.259 119.979 121.223 0.025 0.000 2.401 147 L HA 0.734 5.071 4.340 -0.006 0.000 0.266 147 L C -0.505 176.415 176.870 0.083 0.000 0.991 147 L CA -1.296 53.558 54.840 0.024 0.000 0.818 147 L CB 2.005 44.085 42.059 0.036 0.000 1.321 147 L HN 0.065 nan 8.230 nan 0.000 0.413 148 F N 2.481 122.330 119.950 -0.168 0.000 2.332 148 F HA 0.325 4.849 4.527 -0.006 0.000 0.368 148 F C -0.473 175.107 175.800 -0.367 0.000 1.110 148 F CA -0.703 57.106 58.000 -0.318 0.000 1.087 148 F CB 0.629 39.194 39.000 -0.726 0.000 1.235 148 F HN 0.309 nan 8.300 nan 0.000 0.470 149 Y N 6.718 126.401 120.300 -1.028 0.000 2.486 149 Y HA 0.305 4.851 4.550 -0.007 0.000 0.348 149 Y C 0.423 175.699 175.900 -1.040 0.000 1.000 149 Y CA -0.120 57.399 58.100 -0.969 0.000 1.253 149 Y CB 0.742 38.660 38.460 -0.904 0.000 1.140 149 Y HN 0.517 nan 8.280 nan 0.000 0.526 150 V N 5.414 124.778 119.914 -0.917 0.000 2.255 150 V HA 0.126 4.242 4.120 -0.006 0.000 0.243 150 V C 1.218 177.027 176.094 -0.474 0.000 1.038 150 V CA 1.616 63.616 62.300 -0.500 0.000 1.008 150 V CB -0.958 30.840 31.823 -0.042 0.000 0.645 150 V HN 1.007 nan 8.190 nan 0.000 0.449 151 G N -0.884 107.453 108.800 -0.772 0.000 2.338 151 G HA2 0.409 4.365 3.960 -0.006 0.000 0.295 151 G HA3 0.409 4.365 3.960 -0.006 0.000 0.295 151 G C -3.399 171.112 174.900 -0.649 0.000 1.461 151 G CA -0.611 44.148 45.100 -0.568 0.000 0.817 151 G HN 0.035 nan 8.290 nan 0.000 0.556 152 P HA 0.486 nan 4.420 nan 0.000 0.277 152 P C -0.637 176.445 177.300 -0.363 0.000 1.240 152 P CA -0.353 62.452 63.100 -0.491 0.000 0.798 152 P CB 2.038 33.257 31.700 -0.802 0.000 0.979 153 V N 3.532 123.238 119.914 -0.346 0.000 2.376 153 V HA 0.127 4.244 4.120 -0.006 0.000 0.287 153 V C 0.622 176.514 176.094 -0.335 0.000 1.015 153 V CA -0.596 61.492 62.300 -0.354 0.000 0.834 153 V CB 1.104 32.703 31.823 -0.375 0.000 1.001 153 V HN 0.514 nan 8.190 nan 0.000 0.428 154 Q N 3.548 123.093 119.800 -0.425 0.000 2.428 154 Q HA 0.154 4.490 4.340 -0.006 0.000 0.276 154 Q C 0.356 176.431 176.000 0.125 0.000 1.059 154 Q CA 0.450 56.048 55.803 -0.340 0.000 0.923 154 Q CB 1.315 29.458 28.738 -0.992 0.000 1.283 154 Q HN 0.961 nan 8.270 nan 0.000 0.447 155 H N -0.752 118.430 119.070 0.187 0.000 3.358 155 H HA 0.115 4.667 4.556 -0.007 0.000 0.125 155 H C -0.691 174.740 175.328 0.171 0.000 1.179 155 H CA 0.185 56.395 56.048 0.269 0.000 1.078 155 H CB 1.483 31.395 29.762 0.250 0.000 0.957 155 H HN 0.633 nan 8.280 nan 0.000 0.237 156 D N -0.138 120.025 120.400 -0.394 0.000 2.890 156 D HA 0.191 4.827 4.640 -0.006 0.000 0.306 156 D C -1.087 175.025 176.300 -0.314 0.000 1.280 156 D CA -0.003 53.748 54.000 -0.416 0.000 0.742 156 D CB 0.701 41.070 40.800 -0.718 0.000 1.266 156 D HN 0.283 nan 8.370 nan 0.000 0.433 157 L N 0.044 121.165 121.223 -0.170 0.000 2.567 157 L HA 0.666 5.002 4.340 -0.006 0.000 0.238 157 L C 0.136 176.911 176.870 -0.159 0.000 1.168 157 L CA -0.295 54.465 54.840 -0.133 0.000 0.817 157 L CB -0.111 41.922 42.059 -0.044 0.000 1.409 157 L HN 0.384 nan 8.230 nan 0.000 0.502 158 N N -0.951 117.664 118.700 -0.142 0.000 2.265 158 N HA 0.776 5.512 4.740 -0.006 0.000 0.300 158 N C -1.138 174.415 175.510 0.072 0.000 1.148 158 N CA -0.849 52.170 53.050 -0.051 0.000 0.772 158 N CB 2.656 41.103 38.487 -0.066 0.000 1.434 158 N HN 0.764 nan 8.380 nan 0.000 0.481 159 I N -1.924 118.752 120.570 0.177 0.000 2.957 159 I HA 0.643 4.809 4.170 -0.006 0.000 0.310 159 I C -1.168 175.084 176.117 0.225 0.000 1.063 159 I CA -0.994 60.422 61.300 0.193 0.000 1.033 159 I CB 1.798 39.862 38.000 0.107 0.000 1.230 159 I HN 0.356 nan 8.210 nan 0.000 0.447 160 I N 2.399 123.042 120.570 0.122 0.000 2.493 160 I HA 0.430 4.597 4.170 -0.006 0.000 0.298 160 I C -0.516 175.567 176.117 -0.057 0.000 0.998 160 I CA -0.511 60.848 61.300 0.098 0.000 1.137 160 I CB 1.517 39.546 38.000 0.048 0.000 1.310 160 I HN 0.520 nan 8.210 nan 0.000 0.445 161 H N 3.378 122.517 119.070 0.115 0.000 2.495 161 H HA 0.518 5.070 4.556 -0.007 0.000 0.348 161 H C -0.935 174.409 175.328 0.026 0.000 1.113 161 H CA -0.538 55.573 56.048 0.106 0.000 1.195 161 H CB 2.343 32.206 29.762 0.167 0.000 1.521 161 H HN 0.438 nan 8.280 nan 0.000 0.509 162 S N 1.026 116.819 115.700 0.155 0.000 2.549 162 S HA 0.212 4.678 4.470 -0.006 0.000 0.280 162 S C 0.604 175.305 174.600 0.167 0.000 1.109 162 S CA -0.805 57.445 58.200 0.084 0.000 0.905 162 S CB 1.572 64.772 63.200 -0.001 0.000 1.081 162 S HN 0.677 nan 8.310 nan 0.000 0.477 163 K N 1.453 121.902 120.400 0.083 0.000 2.167 163 K HA 0.162 4.478 4.320 -0.006 0.000 0.203 163 K C 0.165 176.892 176.600 0.210 0.000 1.052 163 K CA 0.760 57.113 56.287 0.109 0.000 0.956 163 K CB 0.109 32.615 32.500 0.010 0.000 0.735 163 K HN 0.370 nan 8.250 nan 0.000 0.451 164 K N 1.099 121.542 120.400 0.071 0.000 2.267 164 K HA 0.301 4.617 4.320 -0.006 0.000 0.246 164 K C -2.722 173.660 176.600 -0.364 0.000 0.954 164 K CA -2.398 53.850 56.287 -0.066 0.000 0.824 164 K CB 1.712 34.156 32.500 -0.094 0.000 1.167 164 K HN -0.166 nan 8.250 nan 0.000 0.431 165 P HA 0.172 nan 4.420 nan 0.000 0.275 165 P C -0.711 176.341 177.300 -0.414 0.000 1.227 165 P CA 0.097 62.722 63.100 -0.792 0.000 0.781 165 P CB 0.588 31.774 31.700 -0.856 0.000 0.906 166 I N 4.110 124.468 120.570 -0.354 0.000 2.437 166 I HA 0.308 4.474 4.170 -0.006 0.000 0.279 166 I C 1.378 177.378 176.117 -0.195 0.000 1.028 166 I CA -0.480 60.617 61.300 -0.337 0.000 1.142 166 I CB 1.490 39.164 38.000 -0.543 0.000 1.266 166 I HN 0.213 nan 8.210 nan 0.000 0.461 167 R N 4.903 125.326 120.500 -0.127 0.000 2.334 167 R HA 0.239 4.575 4.340 -0.006 0.000 0.212 167 R C 0.261 176.590 176.300 0.048 0.000 0.897 167 R CA 0.130 56.208 56.100 -0.036 0.000 1.056 167 R CB 0.482 30.754 30.300 -0.048 0.000 1.046 167 R HN 0.615 nan 8.270 nan 0.000 0.513 168 R N -2.425 118.122 120.500 0.079 0.000 2.762 168 R HA 0.142 4.478 4.340 -0.006 0.000 0.271 168 R C -0.038 176.450 176.300 0.314 0.000 1.038 168 R CA -0.833 55.379 56.100 0.188 0.000 0.906 168 R CB -0.108 30.270 30.300 0.131 0.000 1.259 168 R HN -0.169 nan 8.270 nan 0.000 0.457 169 F N 1.524 121.591 119.950 0.195 0.000 2.091 169 F HA -0.146 4.375 4.527 -0.010 0.000 0.299 169 F C 1.518 177.423 175.800 0.176 0.000 1.103 169 F CA 2.206 60.303 58.000 0.162 0.000 1.228 169 F CB 0.030 38.972 39.000 -0.096 0.000 0.984 169 F HN 0.708 nan 8.300 nan 0.000 0.477 170 E N 0.174 120.465 120.200 0.152 0.000 2.333 170 E HA -0.169 4.177 4.350 -0.006 0.000 0.198 170 E C 1.550 178.127 176.600 -0.038 0.000 1.007 170 E CA 1.193 57.605 56.400 0.020 0.000 0.845 170 E CB -0.482 29.273 29.700 0.091 0.000 0.766 170 E HN 0.447 nan 8.360 nan 0.000 0.507 171 D N -0.785 119.594 120.400 -0.035 0.000 2.363 171 D HA -0.056 4.580 4.640 -0.006 0.000 0.220 171 D C 0.798 176.963 176.300 -0.226 0.000 0.994 171 D CA 0.402 54.319 54.000 -0.138 0.000 0.890 171 D CB -0.072 40.611 40.800 -0.195 0.000 0.906 171 D HN 0.226 nan 8.370 nan 0.000 0.530 172 F N 1.142 121.001 119.950 -0.152 0.000 2.456 172 F HA 0.053 4.577 4.527 -0.006 0.000 0.298 172 F C 1.170 176.894 175.800 -0.127 0.000 1.104 172 F CA 0.361 58.287 58.000 -0.123 0.000 1.435 172 F CB -0.014 38.917 39.000 -0.116 0.000 1.078 172 F HN -0.352 nan 8.300 nan 0.000 0.546 173 K N 0.393 120.786 120.400 -0.012 0.000 2.484 173 K HA 0.194 4.510 4.320 -0.006 0.000 0.280 173 K C 1.212 177.797 176.600 -0.025 0.000 1.013 173 K CA 0.862 57.133 56.287 -0.025 0.000 1.029 173 K CB 0.006 32.480 32.500 -0.042 0.000 0.902 173 K HN 0.349 nan 8.250 nan 0.000 0.481 174 G N 1.368 110.161 108.800 -0.012 0.000 2.205 174 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.261 174 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.261 174 G C 0.206 175.088 174.900 -0.030 0.000 0.980 174 G CA 0.051 45.139 45.100 -0.021 0.000 0.632 174 G HN 0.450 nan 8.290 nan 0.000 0.533 175 V N 1.443 121.339 119.914 -0.030 0.000 2.508 175 V HA 0.279 4.395 4.120 -0.006 0.000 0.281 175 V C 0.853 176.927 176.094 -0.033 0.000 1.041 175 V CA 0.147 62.414 62.300 -0.054 0.000 1.016 175 V CB 1.329 33.096 31.823 -0.093 0.000 0.984 175 V HN 0.318 nan 8.190 nan 0.000 0.478 176 K N 5.125 125.496 120.400 -0.049 0.000 2.273 176 K HA 0.430 4.746 4.320 -0.006 0.000 0.287 176 K C -0.748 175.814 176.600 -0.064 0.000 1.089 176 K CA -0.379 55.882 56.287 -0.044 0.000 0.909 176 K CB 0.800 33.272 32.500 -0.046 0.000 1.123 176 K HN 0.418 nan 8.250 nan 0.000 0.473 177 L N 3.166 124.352 121.223 -0.062 0.000 2.333 177 L HA 0.344 4.681 4.340 -0.006 0.000 0.280 177 L C -0.552 176.260 176.870 -0.096 0.000 1.004 177 L CA -0.572 54.206 54.840 -0.103 0.000 0.820 177 L CB 1.211 43.178 42.059 -0.152 0.000 1.247 177 L HN 0.442 nan 8.230 nan 0.000 0.416 178 R N 4.842 125.285 120.500 -0.095 0.000 2.340 178 R HA 0.677 5.013 4.340 -0.006 0.000 0.300 178 R C -1.405 174.867 176.300 -0.046 0.000 1.069 178 R CA -0.051 56.014 56.100 -0.058 0.000 0.984 178 R CB 0.587 30.854 30.300 -0.055 0.000 1.003 178 R HN 0.619 nan 8.270 nan 0.000 0.459 179 V N 2.010 121.921 119.914 -0.004 0.000 3.206 179 V HA 0.531 4.647 4.120 -0.006 0.000 0.305 179 V C -2.404 173.741 176.094 0.084 0.000 1.257 179 V CA -1.644 60.681 62.300 0.042 0.000 1.057 179 V CB 2.274 34.116 31.823 0.030 0.000 1.075 179 V HN 0.653 nan 8.190 nan 0.000 0.443 180 P HA 0.246 nan 4.420 nan 0.000 0.236 180 P C 0.781 178.113 177.300 0.054 0.000 1.709 180 P CA 1.215 64.404 63.100 0.149 0.000 0.942 180 P CB -0.042 31.816 31.700 0.263 0.000 1.615 181 G N 0.525 109.330 108.800 0.010 0.000 2.578 181 G HA2 -0.098 3.858 3.960 -0.006 0.000 0.275 181 G HA3 -0.098 3.858 3.960 -0.006 0.000 0.275 181 G C 0.522 175.400 174.900 -0.036 0.000 1.271 181 G CA 0.264 45.357 45.100 -0.012 0.000 0.941 181 G HN 0.675 nan 8.290 nan 0.000 0.564 182 G N -1.352 107.431 108.800 -0.028 0.000 2.614 182 G HA2 -0.206 3.750 3.960 -0.006 0.000 0.303 182 G HA3 -0.206 3.750 3.960 -0.006 0.000 0.303 182 G C 1.326 175.924 174.900 -0.504 0.000 1.270 182 G CA 1.657 46.602 45.100 -0.259 0.000 0.988 182 G HN 1.756 nan 8.290 nan 0.000 0.551 183 M N -0.137 118.813 119.600 -1.083 0.000 2.319 183 M HA 0.000 4.477 4.480 -0.006 0.000 0.265 183 M C 2.521 178.621 176.300 -0.333 0.000 1.068 183 M CA 1.323 56.054 55.300 -0.949 0.000 1.118 183 M CB -0.273 31.616 32.600 -1.185 0.000 1.395 183 M HN 0.514 nan 8.290 nan 0.000 0.435 184 I N 0.324 120.770 120.570 -0.206 0.000 2.202 184 I HA -0.182 3.984 4.170 -0.006 0.000 0.242 184 I C 2.661 178.853 176.117 0.124 0.000 1.091 184 I CA 1.512 62.815 61.300 0.004 0.000 1.368 184 I CB -1.953 36.105 38.000 0.097 0.000 1.058 184 I HN 0.236 nan 8.210 nan 0.000 0.410 185 A N 0.277 123.153 122.820 0.094 0.000 1.902 185 A HA -0.233 4.083 4.320 -0.006 0.000 0.217 185 A C 2.367 180.042 177.584 0.153 0.000 1.181 185 A CA 1.714 53.843 52.037 0.153 0.000 0.623 185 A CB -0.725 18.330 19.000 0.091 0.000 0.818 185 A HN 0.484 nan 8.150 nan 0.000 0.443 186 E N -0.359 119.906 120.200 0.108 0.000 2.153 186 E HA -0.124 4.222 4.350 -0.006 0.000 0.194 186 E C 1.809 178.466 176.600 0.096 0.000 0.988 186 E CA 1.224 57.707 56.400 0.139 0.000 0.811 186 E CB -0.078 29.766 29.700 0.241 0.000 0.746 186 E HN 0.357 nan 8.360 nan 0.000 0.466 187 V N 0.240 120.167 119.914 0.022 0.000 2.358 187 V HA -0.204 3.913 4.120 -0.006 0.000 0.246 187 V C 1.773 177.840 176.094 -0.046 0.000 1.047 187 V CA 1.451 63.723 62.300 -0.047 0.000 1.035 187 V CB -0.452 31.259 31.823 -0.187 0.000 0.658 187 V HN 0.281 nan 8.190 nan 0.000 0.452 188 F N 0.612 120.599 119.950 0.061 0.000 2.259 188 F HA 0.023 4.545 4.527 -0.009 0.000 0.298 188 F C 2.354 178.176 175.800 0.037 0.000 1.088 188 F CA 1.003 59.027 58.000 0.040 0.000 1.358 188 F CB -0.850 38.141 39.000 -0.015 0.000 1.040 188 F HN 0.086 nan 8.300 nan 0.000 0.505 189 A N -0.044 122.900 122.820 0.207 0.000 1.930 189 A HA -0.017 4.299 4.320 -0.006 0.000 0.217 189 A C 2.402 180.039 177.584 0.089 0.000 1.175 189 A CA 1.509 53.624 52.037 0.130 0.000 0.627 189 A CB -1.193 17.874 19.000 0.111 0.000 0.815 189 A HN 0.265 nan 8.150 nan 0.000 0.443 190 A N -0.380 122.491 122.820 0.084 0.000 2.019 190 A HA 0.243 4.559 4.320 -0.006 0.000 0.219 190 A C 2.193 179.800 177.584 0.039 0.000 1.164 190 A CA 1.665 53.739 52.037 0.061 0.000 0.644 190 A CB -0.631 18.407 19.000 0.064 0.000 0.805 190 A HN 1.043 nan 8.150 nan 0.000 0.449 191 A N -2.011 120.812 122.820 0.004 0.000 2.251 191 A HA 0.429 4.745 4.320 -0.006 0.000 0.209 191 A C 1.667 179.154 177.584 -0.162 0.000 1.187 191 A CA 1.153 53.068 52.037 -0.204 0.000 0.823 191 A CB -0.702 18.042 19.000 -0.427 0.000 0.846 191 A HN 1.790 nan 8.150 nan 0.000 0.486 192 G N -2.283 106.507 108.800 -0.018 0.000 2.163 192 G HA2 0.145 4.101 3.960 -0.006 0.000 0.213 192 G HA3 0.145 4.101 3.960 -0.006 0.000 0.213 192 G C 0.373 175.299 174.900 0.044 0.000 0.991 192 G CA 0.147 45.248 45.100 0.002 0.000 0.653 192 G HN 1.481 nan 8.290 nan 0.000 0.518 193 A N 0.022 122.903 122.820 0.102 0.000 2.286 193 A HA 0.781 5.097 4.320 -0.006 0.000 0.286 193 A C 0.627 178.253 177.584 0.071 0.000 1.097 193 A CA 0.555 52.658 52.037 0.111 0.000 0.821 193 A CB 0.811 19.927 19.000 0.193 0.000 1.076 193 A HN 0.972 nan 8.150 nan 0.000 0.490 194 S N 1.198 116.920 115.700 0.037 0.000 2.423 194 S HA 0.448 4.915 4.470 -0.006 0.000 0.317 194 S C 0.406 175.015 174.600 0.015 0.000 1.065 194 S CA -0.261 57.952 58.200 0.022 0.000 1.111 194 S CB 0.425 63.627 63.200 0.003 0.000 0.968 194 S HN 0.955 nan 8.310 nan 0.000 0.474 195 T N 0.441 115.011 114.554 0.028 0.000 2.913 195 T HA 0.709 5.055 4.350 -0.006 0.000 0.287 195 T C -0.152 174.547 174.700 -0.003 0.000 1.008 195 T CA -0.724 61.385 62.100 0.016 0.000 1.067 195 T CB 1.402 70.300 68.868 0.051 0.000 0.996 195 T HN 0.372 nan 8.240 nan 0.000 0.513 196 V N 2.929 122.832 119.914 -0.019 0.000 2.841 196 V HA 0.691 4.807 4.120 -0.006 0.000 0.310 196 V C -1.488 174.585 176.094 -0.035 0.000 1.090 196 V CA -1.247 61.036 62.300 -0.029 0.000 0.930 196 V CB 1.981 33.784 31.823 -0.033 0.000 1.014 196 V HN 1.038 nan 8.190 nan 0.000 0.425 197 L N 7.104 128.291 121.223 -0.060 0.000 2.272 197 L HA 0.778 5.115 4.340 -0.006 0.000 0.289 197 L C -1.107 175.734 176.870 -0.047 0.000 1.032 197 L CA 0.264 55.046 54.840 -0.097 0.000 0.810 197 L CB 0.884 42.802 42.059 -0.235 0.000 1.205 197 L HN 0.693 nan 8.230 nan 0.000 0.422 198 L N 5.600 126.852 121.223 0.047 0.000 2.465 198 L HA 0.610 4.946 4.340 -0.006 0.000 0.257 198 L C -2.433 174.558 176.870 0.201 0.000 0.988 198 L CA -1.804 53.107 54.840 0.117 0.000 0.827 198 L CB 2.400 44.474 42.059 0.025 0.000 1.397 198 L HN 0.418 nan 8.230 nan 0.000 0.410 199 P HA 0.126 nan 4.420 nan 0.000 0.274 199 P C 0.614 177.824 177.300 -0.150 0.000 1.231 199 P CA -0.244 62.816 63.100 -0.066 0.000 0.790 199 P CB 0.962 32.568 31.700 -0.158 0.000 0.951 200 G N 2.086 110.663 108.800 -0.371 0.000 2.485 200 G HA2 -0.228 3.728 3.960 -0.006 0.000 0.221 200 G HA3 -0.228 3.728 3.960 -0.006 0.000 0.221 200 G C 1.541 176.177 174.900 -0.441 0.000 1.115 200 G CA 0.851 45.337 45.100 -1.023 0.000 0.751 200 G HN 0.655 nan 8.290 nan 0.000 0.567 201 G N -0.222 108.442 108.800 -0.227 0.000 2.776 201 G HA2 0.086 4.042 3.960 -0.006 0.000 0.209 201 G HA3 0.086 4.042 3.960 -0.006 0.000 0.209 201 G C 1.233 176.112 174.900 -0.035 0.000 1.145 201 G CA 0.462 45.512 45.100 -0.083 0.000 0.791 201 G HN 0.539 nan 8.290 nan 0.000 0.530 202 E N -0.603 119.567 120.200 -0.050 0.000 2.583 202 E HA 0.168 4.514 4.350 -0.006 0.000 0.213 202 E C 1.827 178.405 176.600 -0.037 0.000 0.989 202 E CA -0.314 56.075 56.400 -0.020 0.000 0.991 202 E CB 0.919 30.611 29.700 -0.014 0.000 1.040 202 E HN 0.231 nan 8.360 nan 0.000 0.481 203 V N 0.538 120.407 119.914 -0.074 0.000 2.379 203 V HA -0.249 3.867 4.120 -0.006 0.000 0.245 203 V C 1.900 177.869 176.094 -0.208 0.000 1.044 203 V CA 1.634 63.809 62.300 -0.208 0.000 1.036 203 V CB -0.453 31.109 31.823 -0.436 0.000 0.664 203 V HN 0.386 nan 8.190 nan 0.000 0.453 204 Y N 2.402 122.595 120.300 -0.179 0.000 2.053 204 Y HA -0.189 4.358 4.550 -0.005 0.000 0.277 204 Y C 0.233 176.067 175.900 -0.109 0.000 1.159 204 Y CA 2.681 60.710 58.100 -0.119 0.000 1.125 204 Y CB -1.316 37.152 38.460 0.014 0.000 0.969 204 Y HN 0.283 nan 8.280 nan 0.000 0.492 205 P HA -0.178 nan 4.420 nan 0.000 0.218 205 P C 1.187 178.468 177.300 -0.031 0.000 1.149 205 P CA 2.204 65.361 63.100 0.095 0.000 0.817 205 P CB -0.297 31.457 31.700 0.090 0.000 0.785 206 A N 0.115 122.899 122.820 -0.060 0.000 1.933 206 A HA -0.128 4.189 4.320 -0.006 0.000 0.218 206 A C 2.426 179.935 177.584 -0.125 0.000 1.175 206 A CA 1.336 53.322 52.037 -0.085 0.000 0.628 206 A CB -1.535 17.411 19.000 -0.090 0.000 0.814 206 A HN 0.131 nan 8.150 nan 0.000 0.444 207 L N -1.034 120.074 121.223 -0.191 0.000 2.044 207 L HA -0.125 4.211 4.340 -0.006 0.000 0.205 207 L C 2.737 179.485 176.870 -0.204 0.000 1.075 207 L CA 1.321 56.030 54.840 -0.219 0.000 0.747 207 L CB -0.503 41.367 42.059 -0.315 0.000 0.903 207 L HN 0.378 nan 8.230 nan 0.000 0.435 208 E N 1.609 121.659 120.200 -0.249 0.000 2.070 208 E HA -0.245 4.101 4.350 -0.006 0.000 0.197 208 E C 1.961 178.494 176.600 -0.110 0.000 1.004 208 E CA 1.598 57.874 56.400 -0.205 0.000 0.805 208 E CB 0.027 29.615 29.700 -0.188 0.000 0.744 208 E HN 0.539 nan 8.360 nan 0.000 0.451 209 R N -1.055 119.396 120.500 -0.082 0.000 2.356 209 R HA 0.218 4.554 4.340 -0.006 0.000 0.234 209 R C 1.204 177.471 176.300 -0.055 0.000 0.929 209 R CA 0.716 56.784 56.100 -0.054 0.000 1.084 209 R CB -0.172 30.108 30.300 -0.034 0.000 1.105 209 R HN 0.132 nan 8.270 nan 0.000 0.515 210 G N 0.773 109.530 108.800 -0.071 0.000 2.155 210 G HA2 -0.300 3.656 3.960 -0.006 0.000 0.257 210 G HA3 -0.300 3.656 3.960 -0.006 0.000 0.257 210 G C 0.703 175.568 174.900 -0.058 0.000 0.983 210 G CA 0.316 45.378 45.100 -0.063 0.000 0.676 210 G HN 0.215 nan 8.290 nan 0.000 0.528 211 V N 0.412 120.290 119.914 -0.060 0.000 2.407 211 V HA 0.080 4.196 4.120 -0.006 0.000 0.248 211 V C 1.652 177.711 176.094 -0.059 0.000 1.055 211 V CA 2.194 64.463 62.300 -0.052 0.000 1.049 211 V CB -0.552 31.241 31.823 -0.050 0.000 0.662 211 V HN 0.826 nan 8.190 nan 0.000 0.455 212 I N -4.246 116.278 120.570 -0.077 0.000 2.934 212 I HA 0.543 4.709 4.170 -0.006 0.000 0.306 212 I C 0.106 176.169 176.117 -0.089 0.000 1.110 212 I CA -0.747 60.504 61.300 -0.082 0.000 1.019 212 I CB 2.037 39.978 38.000 -0.097 0.000 1.227 212 I HN -0.223 nan 8.210 nan 0.000 0.434 213 D N 2.151 122.499 120.400 -0.086 0.000 2.338 213 D HA 0.348 4.984 4.640 -0.006 0.000 0.208 213 D C 0.536 176.782 176.300 -0.090 0.000 0.997 213 D CA 0.785 54.734 54.000 -0.084 0.000 0.880 213 D CB 1.162 41.911 40.800 -0.084 0.000 0.980 213 D HN 0.697 nan 8.370 nan 0.000 0.509 214 A N -0.100 122.658 122.820 -0.102 0.000 2.602 214 A HA 0.772 5.088 4.320 -0.006 0.000 0.290 214 A C -1.702 175.816 177.584 -0.110 0.000 1.114 214 A CA -0.187 51.793 52.037 -0.096 0.000 0.683 214 A CB 1.836 20.770 19.000 -0.109 0.000 1.281 214 A HN 0.074 nan 8.150 nan 0.000 0.416 215 A N 0.398 123.171 122.820 -0.078 0.000 2.555 215 A HA 0.652 4.968 4.320 -0.006 0.000 0.297 215 A C -1.248 176.379 177.584 0.071 0.000 1.060 215 A CA 0.192 52.189 52.037 -0.066 0.000 0.710 215 A CB 1.196 20.094 19.000 -0.169 0.000 1.282 215 A HN 1.274 nan 8.150 nan 0.000 0.399 216 D N 0.427 120.874 120.400 0.079 0.000 2.277 216 D HA 0.746 5.382 4.640 -0.006 0.000 0.250 216 D C -0.009 176.533 176.300 0.403 0.000 1.032 216 D CA -0.060 54.074 54.000 0.224 0.000 0.947 216 D CB 0.823 41.699 40.800 0.127 0.000 1.159 216 D HN 0.395 nan 8.370 nan 0.000 0.460 217 F N 2.154 122.273 119.950 0.283 0.000 1.934 217 F HA 0.310 4.833 4.527 -0.007 0.000 0.223 217 F C -0.666 175.225 175.800 0.152 0.000 1.278 217 F CA 0.720 58.860 58.000 0.233 0.000 1.224 217 F CB -0.166 39.081 39.000 0.411 0.000 2.027 217 F HN 0.325 nan 8.300 nan 0.000 0.113 218 V N -0.229 119.595 119.914 -0.150 0.000 4.781 218 V HA 0.943 5.060 4.120 -0.006 0.000 0.288 218 V C 0.557 176.700 176.094 0.081 0.000 1.442 218 V CA -0.180 62.034 62.300 -0.143 0.000 0.846 218 V CB 0.264 32.017 31.823 -0.116 0.000 1.330 218 V HN 0.724 nan 8.190 nan 0.000 0.450 219 G N -0.136 108.706 108.800 0.070 0.000 2.588 219 G HA2 0.473 4.429 3.960 -0.006 0.000 0.281 219 G HA3 0.473 4.429 3.960 -0.006 0.000 0.281 219 G C -1.317 173.616 174.900 0.055 0.000 1.236 219 G CA -0.382 44.739 45.100 0.036 0.000 0.969 219 G HN 0.683 nan 8.290 nan 0.000 0.504 220 P HA -0.177 nan 4.420 nan 0.000 0.215 220 P C 1.923 179.228 177.300 0.007 0.000 1.157 220 P CA 2.214 65.235 63.100 -0.132 0.000 0.868 220 P CB 0.037 31.212 31.700 -0.876 0.000 0.788 221 A N 0.040 122.780 122.820 -0.133 0.000 1.858 221 A HA -0.124 4.192 4.320 -0.006 0.000 0.216 221 A C 2.563 180.111 177.584 -0.059 0.000 1.190 221 A CA 2.193 54.147 52.037 -0.139 0.000 0.617 221 A CB -1.666 17.223 19.000 -0.185 0.000 0.827 221 A HN 0.076 nan 8.150 nan 0.000 0.443 222 V N 0.894 120.770 119.914 -0.063 0.000 2.427 222 V HA -0.219 3.897 4.120 -0.006 0.000 0.248 222 V C 2.204 178.271 176.094 -0.045 0.000 1.051 222 V CA 2.046 64.315 62.300 -0.052 0.000 1.048 222 V CB -1.053 30.739 31.823 -0.050 0.000 0.666 222 V HN 0.532 nan 8.190 nan 0.000 0.456 223 N N -0.582 118.098 118.700 -0.034 0.000 2.223 223 N HA -0.190 4.546 4.740 -0.006 0.000 0.185 223 N C 1.660 176.958 175.510 -0.352 0.000 1.016 223 N CA 1.469 54.282 53.050 -0.395 0.000 0.863 223 N CB -0.438 38.044 38.487 -0.008 0.000 0.983 223 N HN 0.665 nan 8.380 nan 0.000 0.429 224 Y N 1.435 121.659 120.300 -0.127 0.000 2.220 224 Y HA -0.029 4.517 4.550 -0.007 0.000 0.291 224 Y C 1.796 177.640 175.900 -0.094 0.000 1.129 224 Y CA 1.422 59.425 58.100 -0.163 0.000 1.161 224 Y CB -0.373 37.778 38.460 -0.515 0.000 0.997 224 Y HN 0.118 nan 8.280 nan 0.000 0.522 225 N N 0.037 118.743 118.700 0.009 0.000 2.137 225 N HA -0.213 4.523 4.740 -0.006 0.000 0.190 225 N C 1.304 176.752 175.510 -0.104 0.000 1.017 225 N CA 1.467 54.501 53.050 -0.027 0.000 0.859 225 N CB -0.282 38.186 38.487 -0.032 0.000 1.002 225 N HN 0.334 nan 8.380 nan 0.000 0.428 226 L N -0.146 120.967 121.223 -0.185 0.000 2.599 226 L HA 0.152 4.488 4.340 -0.006 0.000 0.230 226 L C 1.128 177.963 176.870 -0.058 0.000 1.141 226 L CA -0.067 54.665 54.840 -0.180 0.000 0.877 226 L CB -0.222 41.654 42.059 -0.305 0.000 1.009 226 L HN 0.244 nan 8.230 nan 0.000 0.447 227 G N -0.750 107.997 108.800 -0.088 0.000 2.160 227 G HA2 -0.314 3.642 3.960 -0.006 0.000 0.251 227 G HA3 -0.314 3.642 3.960 -0.006 0.000 0.251 227 G C 0.564 175.567 174.900 0.173 0.000 1.008 227 G CA 0.088 45.149 45.100 -0.065 0.000 0.724 227 G HN 0.196 nan 8.290 nan 0.000 0.514 228 F N 1.072 121.031 119.950 0.014 0.000 2.202 228 F HA -0.079 4.445 4.527 -0.006 0.000 0.301 228 F C 2.682 178.464 175.800 -0.029 0.000 1.082 228 F CA 1.371 59.317 58.000 -0.090 0.000 1.313 228 F CB -0.884 37.866 39.000 -0.415 0.000 1.024 228 F HN 0.696 nan 8.300 nan 0.000 0.495 229 H N -0.211 119.008 119.070 0.248 0.000 2.518 229 H HA -0.080 4.472 4.556 -0.007 0.000 0.289 229 H C 1.333 176.722 175.328 0.102 0.000 1.051 229 H CA 1.189 57.386 56.048 0.249 0.000 1.280 229 H CB -0.866 29.035 29.762 0.232 0.000 1.380 229 H HN 0.388 nan 8.280 nan 0.000 0.566 230 Q N 0.994 120.544 119.800 -0.417 0.000 2.331 230 Q HA 0.037 4.373 4.340 -0.006 0.000 0.203 230 Q C 1.916 177.798 176.000 -0.196 0.000 0.944 230 Q CA 1.212 56.864 55.803 -0.253 0.000 0.892 230 Q CB 0.575 29.195 28.738 -0.197 0.000 0.983 230 Q HN 0.532 nan 8.270 nan 0.000 0.482 231 V N -4.565 115.187 119.914 -0.269 0.000 3.477 231 V HA 0.606 4.722 4.120 -0.006 0.000 0.297 231 V C 0.160 176.149 176.094 -0.175 0.000 1.433 231 V CA -0.053 62.056 62.300 -0.318 0.000 1.052 231 V CB 0.603 32.035 31.823 -0.652 0.000 0.895 231 V HN 0.056 nan 8.190 nan 0.000 0.438 232 A N -0.276 122.506 122.820 -0.063 0.000 2.437 232 A HA 0.782 5.098 4.320 -0.006 0.000 0.293 232 A C 0.357 177.971 177.584 0.050 0.000 1.038 232 A CA 0.116 52.164 52.037 0.019 0.000 0.708 232 A CB 1.735 20.779 19.000 0.075 0.000 1.251 232 A HN 0.329 nan 8.150 nan 0.000 0.409 233 K N 0.985 121.338 120.400 -0.078 0.000 2.426 233 K HA 0.440 4.756 4.320 -0.006 0.000 0.193 233 K C -0.232 176.054 176.600 -0.524 0.000 1.028 233 K CA 1.002 57.105 56.287 -0.307 0.000 1.047 233 K CB -0.174 32.020 32.500 -0.510 0.000 0.821 233 K HN 0.701 nan 8.250 nan 0.000 0.513 234 Y N -1.307 119.045 120.300 0.087 0.000 2.524 234 Y HA 0.663 5.212 4.550 -0.001 0.000 0.344 234 Y C -0.134 175.778 175.900 0.020 0.000 1.012 234 Y CA -1.823 56.306 58.100 0.049 0.000 1.068 234 Y CB 1.902 40.366 38.460 0.007 0.000 1.249 234 Y HN -0.067 nan 8.280 nan 0.000 0.468 235 I N 3.802 124.447 120.570 0.125 0.000 2.466 235 I HA 0.361 4.528 4.170 -0.006 0.000 0.289 235 I C -1.260 174.871 176.117 0.023 0.000 1.026 235 I CA -0.736 60.522 61.300 -0.071 0.000 1.078 235 I CB 1.419 39.323 38.000 -0.159 0.000 1.249 235 I HN 0.363 nan 8.210 nan 0.000 0.429 236 I N 6.934 127.510 120.570 0.010 0.000 2.354 236 I HA 0.517 4.683 4.170 -0.006 0.000 0.292 236 I C -0.139 176.042 176.117 0.107 0.000 0.989 236 I CA -0.341 60.996 61.300 0.063 0.000 1.188 236 I CB 1.244 39.280 38.000 0.059 0.000 1.342 236 I HN 0.555 nan 8.210 nan 0.000 0.457 237 M N 3.068 122.737 119.600 0.115 0.000 2.691 237 M HA 0.591 5.067 4.480 -0.006 0.000 0.293 237 M C 0.471 176.852 176.300 0.134 0.000 1.259 237 M CA -0.612 54.765 55.300 0.129 0.000 0.827 237 M CB 2.744 35.395 32.600 0.085 0.000 1.753 237 M HN 0.662 nan 8.290 nan 0.000 0.465 238 G N 0.723 109.598 108.800 0.125 0.000 2.588 238 G HA2 0.572 4.528 3.960 -0.006 0.000 0.281 238 G HA3 0.572 4.528 3.960 -0.006 0.000 0.281 238 G C -2.743 172.205 174.900 0.079 0.000 1.236 238 G CA -1.028 44.141 45.100 0.116 0.000 0.969 238 G HN 0.356 nan 8.290 nan 0.000 0.504 239 P HA 0.163 nan 4.420 nan 0.000 0.273 239 P C -2.155 175.160 177.300 0.025 0.000 1.250 239 P CA -1.117 62.010 63.100 0.044 0.000 0.793 239 P CB 0.988 32.715 31.700 0.046 0.000 1.011 240 P HA -0.187 nan 4.420 nan 0.000 0.216 240 P C 1.192 178.497 177.300 0.008 0.000 1.150 240 P CA 1.811 64.909 63.100 -0.003 0.000 0.843 240 P CB -0.124 31.570 31.700 -0.011 0.000 0.787 241 E N -1.755 118.451 120.200 0.010 0.000 2.208 241 E HA -0.031 4.315 4.350 -0.006 0.000 0.193 241 E C 0.170 176.778 176.600 0.014 0.000 0.988 241 E CA 1.038 57.443 56.400 0.008 0.000 0.828 241 E CB -0.478 29.222 29.700 0.000 0.000 0.763 241 E HN 0.164 nan 8.360 nan 0.000 0.478 242 T N 0.810 115.379 114.554 0.024 0.000 3.428 242 T HA 0.177 4.523 4.350 -0.006 0.000 0.301 242 T C -2.378 172.348 174.700 0.043 0.000 1.323 242 T CA -1.116 61.004 62.100 0.033 0.000 1.647 242 T CB 1.270 70.158 68.868 0.034 0.000 0.871 242 T HN -0.114 nan 8.240 nan 0.000 0.627 243 P HA 0.003 nan 4.420 nan 0.000 0.216 243 P C 0.236 177.572 177.300 0.061 0.000 1.150 243 P CA 0.772 63.901 63.100 0.047 0.000 0.843 243 P CB 0.246 31.972 31.700 0.044 0.000 0.787 244 A N -1.286 121.557 122.820 0.038 0.000 2.340 244 A HA 0.422 4.738 4.320 -0.006 0.000 0.297 244 A C 0.744 178.326 177.584 -0.003 0.000 1.195 244 A CA -0.509 51.532 52.037 0.007 0.000 0.769 244 A CB 0.159 19.110 19.000 -0.081 0.000 1.163 244 A HN -0.085 nan 8.150 nan 0.000 0.472 245 I N 1.879 122.476 120.570 0.045 0.000 2.333 245 I HA -0.100 4.066 4.170 -0.006 0.000 0.246 245 I C 2.374 178.463 176.117 -0.048 0.000 1.106 245 I CA 1.190 62.468 61.300 -0.036 0.000 1.411 245 I CB -0.175 37.694 38.000 -0.219 0.000 1.082 245 I HN 0.920 nan 8.210 nan 0.000 0.420 246 H N 0.643 119.631 119.070 -0.137 0.000 2.388 246 H HA 0.149 4.702 4.556 -0.005 0.000 0.304 246 H C 0.510 175.816 175.328 -0.036 0.000 1.049 246 H CA 0.340 56.322 56.048 -0.109 0.000 1.371 246 H CB -0.082 29.699 29.762 0.031 0.000 1.436 246 H HN 0.308 nan 8.280 nan 0.000 0.544 247 Q N 2.097 121.537 119.800 -0.602 0.000 3.064 247 Q HA 0.223 4.559 4.340 -0.006 0.000 0.258 247 Q C -2.189 173.620 176.000 -0.318 0.000 0.972 247 Q CA -1.810 53.749 55.803 -0.408 0.000 0.761 247 Q CB 2.510 31.015 28.738 -0.389 0.000 1.281 247 Q HN 0.320 nan 8.270 nan 0.000 0.455 248 P HA -0.023 nan 4.420 nan 0.000 0.227 248 P C 0.293 177.541 177.300 -0.086 0.000 1.161 248 P CA 0.606 63.649 63.100 -0.095 0.000 0.788 248 P CB 0.671 32.366 31.700 -0.008 0.000 0.822 249 V N 1.414 121.226 119.914 -0.170 0.000 2.465 249 V HA 0.180 4.296 4.120 -0.006 0.000 0.263 249 V C -0.538 175.357 176.094 -0.331 0.000 0.981 249 V CA -0.652 61.511 62.300 -0.228 0.000 0.838 249 V CB 0.871 32.516 31.823 -0.297 0.000 1.068 249 V HN -0.116 nan 8.190 nan 0.000 0.458 250 D N 4.171 124.463 120.400 -0.180 0.000 2.508 250 D HA 0.295 4.931 4.640 -0.006 0.000 0.224 250 D C 0.145 176.488 176.300 0.071 0.000 1.171 250 D CA 0.093 54.048 54.000 -0.074 0.000 1.006 250 D CB 0.253 41.049 40.800 -0.006 0.000 1.073 250 D HN 0.427 nan 8.370 nan 0.000 0.513 251 L N 2.769 123.913 121.223 -0.133 0.000 2.417 251 L HA 0.299 4.635 4.340 -0.006 0.000 0.268 251 L C 0.980 177.725 176.870 -0.208 0.000 1.158 251 L CA -0.305 54.443 54.840 -0.153 0.000 0.819 251 L CB 0.858 42.779 42.059 -0.231 0.000 1.112 251 L HN 0.210 nan 8.230 nan 0.000 0.458 252 M N 1.670 121.059 119.600 -0.351 0.000 2.799 252 M HA 0.474 4.950 4.480 -0.006 0.000 0.274 252 M C -1.065 174.973 176.300 -0.438 0.000 1.137 252 M CA -0.475 54.467 55.300 -0.596 0.000 0.897 252 M CB 1.852 33.923 32.600 -0.881 0.000 1.567 252 M HN 0.740 nan 8.290 nan 0.000 0.536 253 D N -1.185 118.917 120.400 -0.496 0.000 2.764 253 D HA 0.415 5.051 4.640 -0.006 0.000 0.293 253 D C -1.852 174.152 176.300 -0.494 0.000 1.287 253 D CA -0.607 53.135 54.000 -0.431 0.000 0.768 253 D CB 0.752 41.320 40.800 -0.386 0.000 1.288 253 D HN 0.324 nan 8.370 nan 0.000 0.426 254 F N -0.411 119.297 119.950 -0.405 0.000 2.507 254 F HA 0.659 5.183 4.527 -0.006 0.000 0.325 254 F C -0.187 175.429 175.800 -0.306 0.000 1.116 254 F CA -0.239 57.648 58.000 -0.188 0.000 0.930 254 F CB 2.814 41.833 39.000 0.031 0.000 1.146 254 F HN 0.247 nan 8.300 nan 0.000 0.447 255 T N 5.266 119.766 114.554 -0.091 0.000 2.879 255 T HA 0.574 4.920 4.350 -0.006 0.000 0.290 255 T C -0.764 173.885 174.700 -0.085 0.000 0.993 255 T CA -0.518 61.465 62.100 -0.195 0.000 0.975 255 T CB 1.216 69.945 68.868 -0.231 0.000 0.981 255 T HN 0.136 nan 8.240 nan 0.000 0.439 256 I N 2.864 123.370 120.570 -0.107 0.000 2.562 256 I HA 0.377 4.543 4.170 -0.006 0.000 0.301 256 I C 0.646 176.681 176.117 -0.137 0.000 1.003 256 I CA -1.141 60.061 61.300 -0.162 0.000 1.127 256 I CB 1.546 39.434 38.000 -0.186 0.000 1.304 256 I HN 0.648 nan 8.210 nan 0.000 0.446 257 N N 3.760 122.340 118.700 -0.199 0.000 2.411 257 N HA -0.088 4.648 4.740 -0.006 0.000 0.261 257 N C 0.883 176.375 175.510 -0.030 0.000 1.248 257 N CA -0.129 52.843 53.050 -0.130 0.000 0.885 257 N CB 0.921 39.315 38.487 -0.155 0.000 1.062 257 N HN 0.539 nan 8.380 nan 0.000 0.471 258 L N 5.267 126.507 121.223 0.028 0.000 2.079 258 L HA -0.179 4.157 4.340 -0.006 0.000 0.210 258 L C 1.753 178.701 176.870 0.130 0.000 1.081 258 L CA 1.676 56.591 54.840 0.125 0.000 0.752 258 L CB -0.683 41.445 42.059 0.115 0.000 0.896 258 L HN 0.623 nan 8.230 nan 0.000 0.433 259 N N -0.752 117.985 118.700 0.061 0.000 2.171 259 N HA -0.122 4.614 4.740 -0.006 0.000 0.184 259 N C 1.891 177.432 175.510 0.052 0.000 1.021 259 N CA 0.804 53.886 53.050 0.053 0.000 0.854 259 N CB -0.296 38.209 38.487 0.030 0.000 0.994 259 N HN 0.285 nan 8.380 nan 0.000 0.426 260 R N 0.567 121.079 120.500 0.020 0.000 2.096 260 R HA -0.099 4.237 4.340 -0.006 0.000 0.235 260 R C 1.982 178.341 176.300 0.099 0.000 1.127 260 R CA 0.516 56.628 56.100 0.020 0.000 0.968 260 R CB -0.729 29.455 30.300 -0.193 0.000 0.861 260 R HN 0.522 nan 8.270 nan 0.000 0.440 261 W N 1.700 122.927 121.300 -0.122 0.000 2.379 261 W HA -0.166 4.490 4.660 -0.006 0.000 0.307 261 W C 1.519 177.975 176.519 -0.104 0.000 1.200 261 W CA 1.064 58.346 57.345 -0.104 0.000 1.297 261 W CB -0.143 29.201 29.460 -0.194 0.000 1.140 261 W HN 0.044 nan 8.180 nan 0.000 0.507 262 R N 0.172 120.674 120.500 0.003 0.000 2.189 262 R HA -0.084 4.252 4.340 -0.006 0.000 0.223 262 R C 2.174 178.395 176.300 -0.132 0.000 1.092 262 R CA 1.508 57.553 56.100 -0.091 0.000 0.989 262 R CB -0.283 30.034 30.300 0.028 0.000 0.876 262 R HN -0.003 nan 8.270 nan 0.000 0.457 263 S N 0.422 116.070 115.700 -0.087 0.000 2.528 263 S HA 0.036 4.502 4.470 -0.006 0.000 0.219 263 S C 0.360 174.844 174.600 -0.193 0.000 0.985 263 S CA -0.135 58.029 58.200 -0.061 0.000 0.914 263 S CB 0.126 63.355 63.200 0.049 0.000 0.776 263 S HN 0.087 nan 8.310 nan 0.000 0.526 264 L N 3.330 124.333 121.223 -0.366 0.000 2.331 264 L HA 0.377 4.713 4.340 -0.006 0.000 0.278 264 L C -2.671 173.869 176.870 -0.551 0.000 1.106 264 L CA -2.185 52.266 54.840 -0.649 0.000 0.824 264 L CB 0.188 41.835 42.059 -0.688 0.000 1.142 264 L HN -0.147 nan 8.230 nan 0.000 0.443 265 P HA -0.020 nan 4.420 nan 0.000 0.265 265 P C 0.114 177.226 177.300 -0.314 0.000 1.187 265 P CA 0.110 63.035 63.100 -0.292 0.000 0.766 265 P CB 0.491 32.071 31.700 -0.199 0.000 0.820 266 K N 4.622 124.884 120.400 -0.230 0.000 2.113 266 K HA -0.179 4.137 4.320 -0.006 0.000 0.208 266 K C -0.903 175.605 176.600 -0.153 0.000 1.047 266 K CA 2.046 58.214 56.287 -0.198 0.000 0.928 266 K CB -1.246 31.188 32.500 -0.111 0.000 0.716 266 K HN 0.411 nan 8.250 nan 0.000 0.446 267 P HA -0.147 nan 4.420 nan 0.000 0.217 267 P C 1.015 178.256 177.300 -0.098 0.000 1.150 267 P CA 1.162 64.212 63.100 -0.083 0.000 0.832 267 P CB 0.084 31.743 31.700 -0.069 0.000 0.787 268 L N -1.208 119.911 121.223 -0.173 0.000 2.156 268 L HA -0.128 4.208 4.340 -0.006 0.000 0.208 268 L C 2.545 179.300 176.870 -0.192 0.000 1.095 268 L CA 1.250 55.971 54.840 -0.198 0.000 0.770 268 L CB -0.867 40.999 42.059 -0.322 0.000 0.914 268 L HN 0.019 nan 8.230 nan 0.000 0.439 269 Q N -0.104 119.501 119.800 -0.324 0.000 2.050 269 Q HA -0.200 4.136 4.340 -0.006 0.000 0.202 269 Q C 2.151 178.221 176.000 0.117 0.000 0.980 269 Q CA 1.289 56.855 55.803 -0.394 0.000 0.840 269 Q CB -0.015 28.321 28.738 -0.670 0.000 0.898 269 Q HN 0.402 nan 8.270 nan 0.000 0.424 270 E N 0.605 120.846 120.200 0.067 0.000 2.110 270 E HA -0.145 4.201 4.350 -0.006 0.000 0.193 270 E C 1.928 178.616 176.600 0.147 0.000 0.988 270 E CA 0.945 57.432 56.400 0.144 0.000 0.804 270 E CB -0.124 29.625 29.700 0.081 0.000 0.745 270 E HN 0.303 nan 8.360 nan 0.000 0.458 271 R N -0.487 120.069 120.500 0.092 0.000 2.115 271 R HA -0.058 4.278 4.340 -0.006 0.000 0.230 271 R C 2.244 178.621 176.300 0.127 0.000 1.111 271 R CA 0.756 56.901 56.100 0.076 0.000 0.976 271 R CB -0.318 29.993 30.300 0.018 0.000 0.870 271 R HN 0.123 nan 8.270 nan 0.000 0.445 272 F N 1.335 121.327 119.950 0.070 0.000 2.186 272 F HA -0.076 4.447 4.527 -0.007 0.000 0.299 272 F C 1.943 177.885 175.800 0.237 0.000 1.090 272 F CA 1.077 59.164 58.000 0.145 0.000 1.307 272 F CB -0.046 39.102 39.000 0.247 0.000 1.019 272 F HN -0.128 nan 8.300 nan 0.000 0.489 273 I N -0.139 120.648 120.570 0.362 0.000 2.179 273 I HA -0.304 3.862 4.170 -0.006 0.000 0.242 273 I C 2.649 178.852 176.117 0.144 0.000 1.088 273 I CA 1.248 62.714 61.300 0.276 0.000 1.357 273 I CB -0.833 37.394 38.000 0.378 0.000 1.051 273 I HN 0.182 nan 8.210 nan 0.000 0.409 274 A N 0.631 123.531 122.820 0.132 0.000 1.902 274 A HA -0.142 4.175 4.320 -0.006 0.000 0.217 274 A C 2.539 180.165 177.584 0.071 0.000 1.181 274 A CA 1.735 53.834 52.037 0.103 0.000 0.623 274 A CB -0.830 18.212 19.000 0.070 0.000 0.818 274 A HN 0.427 nan 8.150 nan 0.000 0.443 275 A N -0.502 122.323 122.820 0.007 0.000 1.883 275 A HA -0.049 4.267 4.320 -0.006 0.000 0.217 275 A C 2.227 179.865 177.584 0.090 0.000 1.186 275 A CA 1.914 53.961 52.037 0.017 0.000 0.624 275 A CB -0.979 17.943 19.000 -0.130 0.000 0.822 275 A HN 0.411 nan 8.150 nan 0.000 0.444 276 V N -0.768 119.052 119.914 -0.156 0.000 2.427 276 V HA -0.279 3.838 4.120 -0.006 0.000 0.248 276 V C 2.377 178.470 176.094 -0.001 0.000 1.051 276 V CA 2.292 64.425 62.300 -0.279 0.000 1.048 276 V CB -0.985 30.585 31.823 -0.421 0.000 0.666 276 V HN 0.812 nan 8.190 nan 0.000 0.456 277 H N -0.407 118.644 119.070 -0.032 0.000 2.389 277 H HA -0.166 4.386 4.556 -0.007 0.000 0.299 277 H C 2.478 177.864 175.328 0.097 0.000 1.081 277 H CA 1.461 57.516 56.048 0.011 0.000 1.345 277 H CB 0.381 30.128 29.762 -0.025 0.000 1.393 277 H HN 0.555 nan 8.280 nan 0.000 0.520 278 E N -0.054 120.273 120.200 0.212 0.000 2.051 278 E HA -0.253 4.093 4.350 -0.006 0.000 0.192 278 E C 1.948 178.699 176.600 0.252 0.000 0.991 278 E CA 1.138 57.652 56.400 0.190 0.000 0.799 278 E CB -0.293 29.491 29.700 0.140 0.000 0.748 278 E HN 0.550 nan 8.360 nan 0.000 0.449 279 Y N 1.394 121.750 120.300 0.093 0.000 2.207 279 Y HA -0.236 4.310 4.550 -0.006 0.000 0.287 279 Y C 2.568 178.494 175.900 0.044 0.000 1.156 279 Y CA 1.767 59.895 58.100 0.047 0.000 1.182 279 Y CB -0.786 37.532 38.460 -0.237 0.000 0.979 279 Y HN 0.101 nan 8.280 nan 0.000 0.521 280 S N -0.533 115.088 115.700 -0.131 0.000 2.372 280 S HA -0.291 4.175 4.470 -0.006 0.000 0.227 280 S C 1.695 176.081 174.600 -0.357 0.000 1.044 280 S CA 2.155 60.149 58.200 -0.343 0.000 1.050 280 S CB -0.727 62.286 63.200 -0.313 0.000 0.901 280 S HN 0.672 nan 8.310 nan 0.000 0.447 281 W N 0.448 121.769 121.300 0.034 0.000 2.737 281 W HA 0.337 4.993 4.660 -0.007 0.000 0.262 281 W C 2.042 178.622 176.519 0.102 0.000 1.282 281 W CA -0.528 56.872 57.345 0.091 0.000 1.386 281 W CB -0.065 29.421 29.460 0.043 0.000 1.099 281 W HN 0.248 nan 8.180 nan 0.000 0.621 282 I N -0.003 120.702 120.570 0.226 0.000 2.252 282 I HA -0.286 3.881 4.170 -0.006 0.000 0.245 282 I C 2.491 178.655 176.117 0.078 0.000 1.102 282 I CA 1.730 63.132 61.300 0.169 0.000 1.385 282 I CB -1.610 36.516 38.000 0.210 0.000 1.064 282 I HN 0.212 nan 8.210 nan 0.000 0.414 283 H N 0.213 119.148 119.070 -0.226 0.000 2.293 283 H HA -0.273 4.279 4.556 -0.007 0.000 0.300 283 H C 2.371 177.652 175.328 -0.078 0.000 1.082 283 H CA 2.160 58.035 56.048 -0.288 0.000 1.308 283 H CB -0.413 28.887 29.762 -0.769 0.000 1.375 283 H HN 0.275 nan 8.280 nan 0.000 0.495 284 Y N 1.228 121.500 120.300 -0.047 0.000 2.114 284 Y HA -0.279 4.267 4.550 -0.007 0.000 0.282 284 Y C 2.774 178.679 175.900 0.009 0.000 1.165 284 Y CA 2.386 60.477 58.100 -0.015 0.000 1.148 284 Y CB -0.749 37.706 38.460 -0.010 0.000 0.972 284 Y HN 0.300 nan 8.280 nan 0.000 0.504 285 A N -0.045 122.850 122.820 0.126 0.000 1.933 285 A HA -0.082 4.235 4.320 -0.006 0.000 0.218 285 A C 2.474 180.007 177.584 -0.085 0.000 1.175 285 A CA 1.664 53.733 52.037 0.054 0.000 0.628 285 A CB -1.686 17.418 19.000 0.172 0.000 0.814 285 A HN 0.613 nan 8.150 nan 0.000 0.444 286 G N -0.078 108.663 108.800 -0.098 0.000 2.418 286 G HA2 -0.137 3.819 3.960 -0.006 0.000 0.217 286 G HA3 -0.137 3.819 3.960 -0.006 0.000 0.217 286 G C 1.418 176.195 174.900 -0.205 0.000 1.158 286 G CA 1.044 46.069 45.100 -0.126 0.000 0.771 286 G HN 0.359 nan 8.290 nan 0.000 0.545 287 I N 0.751 121.136 120.570 -0.307 0.000 2.226 287 I HA -0.118 4.048 4.170 -0.006 0.000 0.245 287 I C 2.820 178.776 176.117 -0.269 0.000 1.100 287 I CA 1.052 62.167 61.300 -0.308 0.000 1.374 287 I CB -0.822 36.991 38.000 -0.311 0.000 1.057 287 I HN 0.208 nan 8.210 nan 0.000 0.413 288 Q N 0.548 120.148 119.800 -0.333 0.000 2.124 288 Q HA -0.208 4.128 4.340 -0.006 0.000 0.202 288 Q C 2.151 178.078 176.000 -0.122 0.000 0.977 288 Q CA 1.276 56.931 55.803 -0.247 0.000 0.850 288 Q CB -0.414 28.142 28.738 -0.303 0.000 0.901 288 Q HN 0.526 nan 8.270 nan 0.000 0.429 289 K N 0.514 120.849 120.400 -0.110 0.000 2.025 289 K HA -0.073 4.243 4.320 -0.006 0.000 0.207 289 K C 2.032 178.581 176.600 -0.085 0.000 1.049 289 K CA 1.199 57.446 56.287 -0.067 0.000 0.933 289 K CB -0.114 32.352 32.500 -0.056 0.000 0.714 289 K HN 0.102 nan 8.250 nan 0.000 0.438 290 A N 1.628 124.375 122.820 -0.122 0.000 1.940 290 A HA -0.211 4.105 4.320 -0.006 0.000 0.219 290 A C 1.789 179.271 177.584 -0.169 0.000 1.176 290 A CA 1.909 53.858 52.037 -0.146 0.000 0.631 290 A CB -0.718 18.180 19.000 -0.170 0.000 0.814 290 A HN 0.427 nan 8.150 nan 0.000 0.446 291 N N 0.123 118.729 118.700 -0.157 0.000 2.120 291 N HA -0.089 4.647 4.740 -0.006 0.000 0.188 291 N C 1.603 177.041 175.510 -0.121 0.000 1.024 291 N CA 1.315 54.254 53.050 -0.186 0.000 0.852 291 N CB -0.535 37.894 38.487 -0.096 0.000 1.003 291 N HN 0.523 nan 8.380 nan 0.000 0.424 292 L N 1.178 122.411 121.223 0.018 0.000 2.083 292 L HA -0.141 4.195 4.340 -0.006 0.000 0.209 292 L C 1.779 178.688 176.870 0.066 0.000 1.083 292 L CA 1.222 56.140 54.840 0.130 0.000 0.752 292 L CB -0.288 41.818 42.059 0.077 0.000 0.899 292 L HN 0.222 nan 8.230 nan 0.000 0.433 293 E N -0.303 119.866 120.200 -0.051 0.000 2.358 293 E HA -0.060 4.286 4.350 -0.006 0.000 0.195 293 E C 2.126 178.604 176.600 -0.205 0.000 1.010 293 E CA 0.666 57.005 56.400 -0.100 0.000 0.856 293 E CB 0.035 29.664 29.700 -0.119 0.000 0.795 293 E HN 0.486 nan 8.360 nan 0.000 0.504 294 A N 0.484 123.129 122.820 -0.292 0.000 1.935 294 A HA -0.076 4.240 4.320 -0.006 0.000 0.214 294 A C 1.575 178.971 177.584 -0.314 0.000 1.178 294 A CA 0.279 52.025 52.037 -0.486 0.000 0.640 294 A CB -0.773 17.915 19.000 -0.520 0.000 0.825 294 A HN 0.311 nan 8.150 nan 0.000 0.447 295 W N 0.471 121.796 121.300 0.041 0.000 2.321 295 W HA -0.130 4.526 4.660 -0.007 0.000 0.306 295 W C -0.673 175.879 176.519 0.056 0.000 1.217 295 W CA 1.451 58.871 57.345 0.126 0.000 1.257 295 W CB -1.407 28.093 29.460 0.067 0.000 1.145 295 W HN 0.322 nan 8.180 nan 0.000 0.509 296 P HA -0.157 nan 4.420 nan 0.000 0.220 296 P C 0.886 178.175 177.300 -0.018 0.000 1.148 296 P CA 1.843 64.987 63.100 0.074 0.000 0.803 296 P CB -0.098 31.614 31.700 0.020 0.000 0.782 297 K N -1.867 118.413 120.400 -0.199 0.000 2.155 297 K HA -0.098 4.218 4.320 -0.006 0.000 0.203 297 K C 1.925 178.400 176.600 -0.208 0.000 1.052 297 K CA 1.160 57.222 56.287 -0.375 0.000 0.948 297 K CB -0.458 31.428 32.500 -1.022 0.000 0.728 297 K HN 0.188 nan 8.250 nan 0.000 0.448 298 Y N 0.919 121.195 120.300 -0.040 0.000 2.263 298 Y HA -0.207 4.340 4.550 -0.006 0.000 0.292 298 Y C 3.029 179.008 175.900 0.132 0.000 1.130 298 Y CA 1.670 59.843 58.100 0.121 0.000 1.179 298 Y CB -0.666 37.910 38.460 0.194 0.000 0.998 298 Y HN 0.093 nan 8.280 nan 0.000 0.532 299 R N 0.551 121.212 120.500 0.268 0.000 2.073 299 R HA -0.208 4.128 4.340 -0.006 0.000 0.234 299 R C 1.960 178.337 176.300 0.127 0.000 1.134 299 R CA 2.084 58.292 56.100 0.179 0.000 0.952 299 R CB -1.460 28.924 30.300 0.140 0.000 0.850 299 R HN 0.546 nan 8.270 nan 0.000 0.433 300 Q N -0.337 119.520 119.800 0.095 0.000 2.124 300 Q HA 0.062 4.398 4.340 -0.006 0.000 0.202 300 Q C 2.428 178.489 176.000 0.101 0.000 0.977 300 Q CA 1.433 57.280 55.803 0.073 0.000 0.850 300 Q CB -0.092 28.669 28.738 0.038 0.000 0.901 300 Q HN 0.676 nan 8.270 nan 0.000 0.429 301 A N -0.005 122.901 122.820 0.144 0.000 2.235 301 A HA 0.244 4.560 4.320 -0.006 0.000 0.208 301 A C 1.433 179.115 177.584 0.163 0.000 1.172 301 A CA 0.759 52.911 52.037 0.192 0.000 0.786 301 A CB -0.493 18.689 19.000 0.304 0.000 0.804 301 A HN 0.462 nan 8.150 nan 0.000 0.479 302 G N -1.406 107.475 108.800 0.135 0.000 2.147 302 G HA2 -0.176 3.780 3.960 -0.006 0.000 0.244 302 G HA3 -0.176 3.780 3.960 -0.006 0.000 0.244 302 G C 0.069 175.013 174.900 0.074 0.000 1.005 302 G CA 0.164 45.317 45.100 0.089 0.000 0.713 302 G HN 0.746 nan 8.290 nan 0.000 0.515 303 V N 0.629 120.634 119.914 0.152 0.000 2.509 303 V HA 0.508 4.624 4.120 -0.006 0.000 0.284 303 V C 0.641 176.791 176.094 0.095 0.000 1.047 303 V CA -0.189 62.185 62.300 0.123 0.000 0.952 303 V CB 1.810 33.817 31.823 0.306 0.000 0.988 303 V HN 0.487 nan 8.190 nan 0.000 0.469 304 E N 4.046 124.256 120.200 0.017 0.000 2.175 304 E HA 0.472 4.818 4.350 -0.006 0.000 0.278 304 E C -1.415 175.273 176.600 0.146 0.000 0.969 304 E CA -0.594 55.865 56.400 0.099 0.000 0.796 304 E CB 1.887 31.677 29.700 0.150 0.000 1.104 304 E HN 0.442 nan 8.360 nan 0.000 0.395 305 V N 6.533 126.513 119.914 0.111 0.000 2.383 305 V HA 0.277 4.393 4.120 -0.006 0.000 0.275 305 V C 0.208 176.345 176.094 0.072 0.000 1.036 305 V CA -0.369 61.978 62.300 0.079 0.000 0.889 305 V CB 0.767 32.597 31.823 0.012 0.000 0.985 305 V HN 0.646 nan 8.190 nan 0.000 0.459 306 I N 6.356 126.975 120.570 0.082 0.000 2.392 306 I HA 0.542 4.708 4.170 -0.006 0.000 0.295 306 I C 0.007 176.154 176.117 0.049 0.000 0.985 306 I CA -0.690 60.646 61.300 0.059 0.000 1.221 306 I CB 1.292 39.316 38.000 0.039 0.000 1.366 306 I HN 0.416 nan 8.210 nan 0.000 0.467 307 R N 6.704 127.229 120.500 0.042 0.000 2.387 307 R HA 0.581 4.917 4.340 -0.006 0.000 0.314 307 R C -0.480 175.867 176.300 0.078 0.000 0.958 307 R CA -0.848 55.283 56.100 0.051 0.000 0.846 307 R CB 1.436 31.750 30.300 0.022 0.000 1.147 307 R HN 0.564 nan 8.270 nan 0.000 0.447 308 L N 0.805 122.100 121.223 0.120 0.000 2.464 308 L HA 0.269 4.605 4.340 -0.006 0.000 0.224 308 L C 1.190 178.132 176.870 0.120 0.000 1.219 308 L CA -0.119 54.816 54.840 0.159 0.000 0.831 308 L CB 0.306 42.519 42.059 0.257 0.000 1.284 308 L HN 0.709 nan 8.230 nan 0.000 0.522 309 S N -1.737 114.040 115.700 0.129 0.000 2.739 309 S HA 0.317 4.783 4.470 -0.006 0.000 0.306 309 S C 0.481 175.131 174.600 0.083 0.000 1.115 309 S CA -0.900 57.352 58.200 0.087 0.000 0.985 309 S CB 1.422 64.664 63.200 0.069 0.000 1.133 309 S HN 0.506 nan 8.310 nan 0.000 0.541 310 N N 0.900 119.629 118.700 0.049 0.000 2.166 310 N HA -0.112 4.624 4.740 -0.006 0.000 0.186 310 N C 1.479 177.005 175.510 0.025 0.000 1.019 310 N CA 1.430 54.501 53.050 0.035 0.000 0.856 310 N CB -0.570 37.925 38.487 0.014 0.000 0.993 310 N HN 0.812 nan 8.380 nan 0.000 0.426 311 E N 1.601 121.812 120.200 0.017 0.000 2.077 311 E HA -0.140 4.206 4.350 -0.006 0.000 0.193 311 E C 1.120 177.705 176.600 -0.025 0.000 0.989 311 E CA 1.272 57.663 56.400 -0.015 0.000 0.800 311 E CB -0.185 29.507 29.700 -0.015 0.000 0.746 311 E HN 0.178 nan 8.360 nan 0.000 0.452 312 D N -0.366 120.067 120.400 0.055 0.000 2.104 312 D HA -0.143 4.493 4.640 -0.006 0.000 0.194 312 D C 2.025 178.432 176.300 0.178 0.000 0.994 312 D CA 1.453 55.534 54.000 0.135 0.000 0.830 312 D CB -0.261 40.720 40.800 0.302 0.000 0.959 312 D HN 0.138 nan 8.370 nan 0.000 0.452 313 V N 1.222 121.243 119.914 0.179 0.000 2.392 313 V HA -0.238 3.879 4.120 -0.006 0.000 0.249 313 V C 2.482 178.627 176.094 0.085 0.000 1.059 313 V CA 1.542 63.949 62.300 0.180 0.000 1.051 313 V CB -0.378 31.506 31.823 0.100 0.000 0.658 313 V HN 0.158 nan 8.190 nan 0.000 0.455 314 R N -0.010 120.485 120.500 -0.009 0.000 2.092 314 R HA -0.135 4.201 4.340 -0.006 0.000 0.231 314 R C 2.398 178.597 176.300 -0.169 0.000 1.119 314 R CA 1.286 57.342 56.100 -0.073 0.000 0.970 314 R CB -0.291 29.959 30.300 -0.085 0.000 0.864 314 R HN 0.518 nan 8.270 nan 0.000 0.440 315 K N -0.163 120.044 120.400 -0.322 0.000 2.057 315 K HA -0.108 4.208 4.320 -0.006 0.000 0.207 315 K C 1.845 178.113 176.600 -0.555 0.000 1.049 315 K CA 1.344 57.218 56.287 -0.690 0.000 0.931 315 K CB -0.167 31.464 32.500 -1.449 0.000 0.714 315 K HN 0.039 nan 8.250 nan 0.000 0.440 316 F N 1.342 121.140 119.950 -0.253 0.000 2.186 316 F HA -0.093 4.432 4.527 -0.004 0.000 0.299 316 F C 2.566 178.292 175.800 -0.122 0.000 1.090 316 F CA 1.130 59.085 58.000 -0.076 0.000 1.307 316 F CB -0.225 38.749 39.000 -0.044 0.000 1.019 316 F HN -0.036 nan 8.300 nan 0.000 0.489 317 R N 0.414 120.946 120.500 0.054 0.000 2.083 317 R HA -0.159 4.177 4.340 -0.006 0.000 0.237 317 R C 2.333 178.556 176.300 -0.129 0.000 1.137 317 R CA 1.524 57.599 56.100 -0.042 0.000 0.951 317 R CB -0.183 30.093 30.300 -0.040 0.000 0.851 317 R HN 0.166 nan 8.270 nan 0.000 0.434 318 R N 0.010 120.431 120.500 -0.132 0.000 2.152 318 R HA -0.092 4.244 4.340 -0.006 0.000 0.232 318 R C 2.180 178.404 176.300 -0.127 0.000 1.117 318 R CA 1.165 57.180 56.100 -0.141 0.000 0.981 318 R CB -0.100 30.112 30.300 -0.147 0.000 0.870 318 R HN 0.311 nan 8.270 nan 0.000 0.451 319 L N -0.860 120.305 121.223 -0.097 0.000 2.168 319 L HA 0.055 4.391 4.340 -0.006 0.000 0.203 319 L C 2.613 179.435 176.870 -0.081 0.000 1.078 319 L CA 0.703 55.512 54.840 -0.051 0.000 0.780 319 L CB -0.544 41.526 42.059 0.018 0.000 0.939 319 L HN 0.141 nan 8.230 nan 0.000 0.451 320 A N 1.069 123.822 122.820 -0.112 0.000 1.865 320 A HA -0.208 4.108 4.320 -0.006 0.000 0.217 320 A C 2.224 179.441 177.584 -0.611 0.000 1.191 320 A CA 1.725 53.636 52.037 -0.209 0.000 0.623 320 A CB -0.813 18.125 19.000 -0.103 0.000 0.826 320 A HN 0.320 nan 8.150 nan 0.000 0.444 321 I N -0.052 120.010 120.570 -0.847 0.000 2.194 321 I HA -0.214 3.952 4.170 -0.006 0.000 0.246 321 I C -0.621 175.359 176.117 -0.228 0.000 1.093 321 I CA 1.656 62.345 61.300 -1.017 0.000 1.355 321 I CB -1.316 36.308 38.000 -0.626 0.000 1.046 321 I HN 0.240 nan 8.210 nan 0.000 0.413 322 P HA -0.087 nan 4.420 nan 0.000 0.219 322 P C 1.859 179.243 177.300 0.141 0.000 1.150 322 P CA 1.339 64.464 63.100 0.042 0.000 0.814 322 P CB 0.026 31.710 31.700 -0.027 0.000 0.787 323 I N -2.279 118.340 120.570 0.081 0.000 2.394 323 I HA -0.196 3.970 4.170 -0.006 0.000 0.251 323 I C 1.971 178.265 176.117 0.296 0.000 1.136 323 I CA 1.024 62.439 61.300 0.192 0.000 1.425 323 I CB -0.584 37.503 38.000 0.145 0.000 1.079 323 I HN 0.010 nan 8.210 nan 0.000 0.425 324 W N 1.038 122.339 121.300 0.002 0.000 2.317 324 W HA -0.204 4.453 4.660 -0.005 0.000 0.318 324 W C 2.445 178.692 176.519 -0.453 0.000 1.227 324 W CA 1.037 58.188 57.345 -0.324 0.000 1.269 324 W CB -1.642 27.555 29.460 -0.438 0.000 1.155 324 W HN 0.086 nan 8.180 nan 0.000 0.484 325 F N 0.498 120.426 119.950 -0.037 0.000 2.186 325 F HA -0.159 4.364 4.527 -0.007 0.000 0.299 325 F C 2.454 178.261 175.800 0.012 0.000 1.090 325 F CA 1.989 59.950 58.000 -0.064 0.000 1.307 325 F CB -0.824 38.209 39.000 0.056 0.000 1.019 325 F HN -0.155 nan 8.300 nan 0.000 0.489 326 K N -0.409 120.137 120.400 0.244 0.000 2.032 326 K HA -0.232 4.084 4.320 -0.006 0.000 0.209 326 K C 1.944 178.578 176.600 0.056 0.000 1.048 326 K CA 2.009 58.371 56.287 0.126 0.000 0.927 326 K CB -0.442 32.129 32.500 0.117 0.000 0.712 326 K HN 0.257 nan 8.250 nan 0.000 0.441 327 W N 0.451 121.782 121.300 0.052 0.000 2.436 327 W HA 0.056 4.712 4.660 -0.007 0.000 0.284 327 W C 2.354 178.974 176.519 0.168 0.000 1.225 327 W CA 1.123 58.532 57.345 0.107 0.000 1.271 327 W CB -0.313 29.176 29.460 0.048 0.000 1.114 327 W HN 0.223 nan 8.180 nan 0.000 0.559 328 A N 0.349 123.284 122.820 0.192 0.000 1.933 328 A HA -0.201 4.116 4.320 -0.006 0.000 0.218 328 A C 1.800 179.357 177.584 -0.046 0.000 1.175 328 A CA 1.577 53.499 52.037 -0.192 0.000 0.628 328 A CB -0.579 18.123 19.000 -0.497 0.000 0.814 328 A HN 0.290 nan 8.150 nan 0.000 0.444 329 K N -0.774 119.637 120.400 0.019 0.000 2.525 329 K HA 0.161 4.477 4.320 -0.006 0.000 0.192 329 K C 1.642 178.236 176.600 -0.010 0.000 1.029 329 K CA 0.307 56.606 56.287 0.021 0.000 1.029 329 K CB -0.171 32.356 32.500 0.045 0.000 0.814 329 K HN 0.525 nan 8.250 nan 0.000 0.503 330 M N 1.185 120.776 119.600 -0.015 0.000 2.080 330 M HA -0.170 4.307 4.480 -0.006 0.000 0.260 330 M C 0.299 176.589 176.300 -0.017 0.000 1.068 330 M CA 1.448 56.721 55.300 -0.046 0.000 1.109 330 M CB -0.202 32.354 32.600 -0.073 0.000 1.342 330 M HN 0.221 nan 8.290 nan 0.000 0.405 331 D N -2.170 118.237 120.400 0.011 0.000 2.677 331 D HA 0.126 4.762 4.640 -0.006 0.000 0.298 331 D C 0.061 176.338 176.300 -0.037 0.000 1.250 331 D CA -0.714 53.284 54.000 -0.004 0.000 0.888 331 D CB 0.246 41.068 40.800 0.035 0.000 1.397 331 D HN 0.062 nan 8.370 nan 0.000 0.461 332 K N -0.471 119.855 120.400 -0.123 0.000 2.152 332 K HA -0.208 4.108 4.320 -0.006 0.000 0.206 332 K C 1.267 177.729 176.600 -0.229 0.000 1.048 332 K CA 1.277 57.431 56.287 -0.222 0.000 0.933 332 K CB -0.606 31.680 32.500 -0.357 0.000 0.721 332 K HN 0.479 nan 8.250 nan 0.000 0.447 333 Y N 2.352 122.655 120.300 0.005 0.000 2.243 333 Y HA -0.148 4.398 4.550 -0.007 0.000 0.293 333 Y C 3.098 178.997 175.900 -0.001 0.000 1.124 333 Y CA 1.163 59.271 58.100 0.013 0.000 1.159 333 Y CB -0.087 38.388 38.460 0.025 0.000 1.008 333 Y HN 0.293 nan 8.280 nan 0.000 0.527 334 S N 0.501 116.293 115.700 0.152 0.000 2.399 334 S HA -0.250 4.216 4.470 -0.006 0.000 0.231 334 S C 1.965 176.433 174.600 -0.220 0.000 1.022 334 S CA 1.314 59.514 58.200 0.001 0.000 0.983 334 S CB -0.439 62.850 63.200 0.148 0.000 0.803 334 S HN 0.419 nan 8.310 nan 0.000 0.480 335 R N 1.123 121.569 120.500 -0.090 0.000 2.073 335 R HA 0.034 4.370 4.340 -0.006 0.000 0.229 335 R C 2.544 178.804 176.300 -0.066 0.000 1.120 335 R CA 1.384 57.437 56.100 -0.078 0.000 0.967 335 R CB -0.304 29.974 30.300 -0.036 0.000 0.862 335 R HN 0.649 nan 8.270 nan 0.000 0.436 336 E N -0.236 119.944 120.200 -0.033 0.000 2.077 336 E HA -0.194 4.152 4.350 -0.006 0.000 0.193 336 E C 1.749 178.367 176.600 0.030 0.000 0.989 336 E CA 1.181 57.583 56.400 0.002 0.000 0.800 336 E CB -0.055 29.669 29.700 0.039 0.000 0.746 336 E HN 0.465 nan 8.360 nan 0.000 0.452 337 A N 0.721 123.571 122.820 0.049 0.000 1.858 337 A HA -0.186 4.130 4.320 -0.006 0.000 0.216 337 A C 1.981 179.493 177.584 -0.120 0.000 1.190 337 A CA 1.306 53.417 52.037 0.124 0.000 0.617 337 A CB -0.893 18.191 19.000 0.140 0.000 0.827 337 A HN 0.468 nan 8.150 nan 0.000 0.443 338 F N 1.089 120.712 119.950 -0.545 0.000 2.216 338 F HA -0.012 4.511 4.527 -0.006 0.000 0.300 338 F C 2.450 178.055 175.800 -0.325 0.000 1.085 338 F CA 0.720 58.352 58.000 -0.615 0.000 1.326 338 F CB -0.507 37.922 39.000 -0.952 0.000 1.027 338 F HN 0.251 nan 8.300 nan 0.000 0.497 339 A N -0.017 122.602 122.820 -0.335 0.000 1.883 339 A HA -0.230 4.086 4.320 -0.006 0.000 0.217 339 A C 2.401 179.834 177.584 -0.252 0.000 1.186 339 A CA 2.483 54.342 52.037 -0.297 0.000 0.624 339 A CB -1.437 17.495 19.000 -0.114 0.000 0.822 339 A HN 0.496 nan 8.150 nan 0.000 0.444 340 S N -0.758 114.882 115.700 -0.100 0.000 2.428 340 S HA -0.150 4.316 4.470 -0.006 0.000 0.230 340 S C 1.872 176.470 174.600 -0.005 0.000 1.014 340 S CA 1.143 59.357 58.200 0.023 0.000 0.957 340 S CB -0.400 62.911 63.200 0.186 0.000 0.784 340 S HN 0.682 nan 8.310 nan 0.000 0.499 341 Q N 0.280 119.935 119.800 -0.241 0.000 2.123 341 Q HA 0.095 4.431 4.340 -0.006 0.000 0.199 341 Q C 2.158 177.914 176.000 -0.406 0.000 0.966 341 Q CA 1.135 56.664 55.803 -0.457 0.000 0.845 341 Q CB -0.338 27.979 28.738 -0.702 0.000 0.907 341 Q HN 0.499 nan 8.270 nan 0.000 0.439 342 L N 1.209 122.065 121.223 -0.612 0.000 2.056 342 L HA -0.170 4.166 4.340 -0.006 0.000 0.207 342 L C 2.212 178.956 176.870 -0.211 0.000 1.078 342 L CA 1.876 56.401 54.840 -0.526 0.000 0.749 342 L CB -0.394 41.165 42.059 -0.833 0.000 0.901 342 L HN 0.188 nan 8.230 nan 0.000 0.433 343 E N -1.703 118.401 120.200 -0.159 0.000 2.118 343 E HA -0.308 4.038 4.350 -0.006 0.000 0.195 343 E C 2.162 178.789 176.600 0.044 0.000 0.992 343 E CA 1.384 57.760 56.400 -0.039 0.000 0.804 343 E CB -0.345 29.338 29.700 -0.028 0.000 0.741 343 E HN 0.615 nan 8.360 nan 0.000 0.458 344 Y N 0.886 121.108 120.300 -0.129 0.000 2.163 344 Y HA -0.108 4.438 4.550 -0.006 0.000 0.288 344 Y C 2.048 177.864 175.900 -0.139 0.000 1.136 344 Y CA 1.575 59.603 58.100 -0.121 0.000 1.147 344 Y CB -0.452 37.927 38.460 -0.134 0.000 0.987 344 Y HN 0.042 nan 8.280 nan 0.000 0.509 345 M N -0.069 119.396 119.600 -0.225 0.000 2.159 345 M HA -0.251 4.225 4.480 -0.006 0.000 0.263 345 M C 2.093 178.373 176.300 -0.034 0.000 1.063 345 M CA 1.835 56.988 55.300 -0.245 0.000 1.110 345 M CB -0.319 32.199 32.600 -0.138 0.000 1.374 345 M HN 0.141 nan 8.290 nan 0.000 0.411 346 K N -0.024 120.381 120.400 0.009 0.000 2.057 346 K HA -0.100 4.216 4.320 -0.006 0.000 0.207 346 K C 2.077 178.708 176.600 0.051 0.000 1.049 346 K CA 1.376 57.695 56.287 0.052 0.000 0.931 346 K CB -0.499 32.030 32.500 0.049 0.000 0.714 346 K HN 0.454 nan 8.250 nan 0.000 0.440 347 G N 1.879 110.711 108.800 0.053 0.000 2.432 347 G HA2 -0.197 3.759 3.960 -0.006 0.000 0.219 347 G HA3 -0.197 3.759 3.960 -0.006 0.000 0.219 347 G C 1.361 176.299 174.900 0.063 0.000 1.135 347 G CA 0.944 46.089 45.100 0.074 0.000 0.767 347 G HN 0.458 nan 8.290 nan 0.000 0.550 348 I N -3.015 117.564 120.570 0.016 0.000 3.914 348 I HA 0.536 4.702 4.170 -0.006 0.000 0.333 348 I C 1.249 177.451 176.117 0.142 0.000 1.449 348 I CA 0.073 61.392 61.300 0.031 0.000 1.135 348 I CB 0.038 37.962 38.000 -0.127 0.000 1.073 348 I HN 0.117 nan 8.210 nan 0.000 0.401 349 G N 1.302 110.177 108.800 0.125 0.000 2.221 349 G HA2 -0.334 3.623 3.960 -0.006 0.000 0.265 349 G HA3 -0.334 3.623 3.960 -0.006 0.000 0.265 349 G C 0.136 175.143 174.900 0.178 0.000 1.041 349 G CA 0.507 45.685 45.100 0.130 0.000 0.807 349 G HN 0.540 nan 8.290 nan 0.000 0.502 350 Y N -0.779 119.508 120.300 -0.021 0.000 2.500 350 Y HA 0.406 4.953 4.550 -0.006 0.000 0.270 350 Y C 1.558 177.513 175.900 0.092 0.000 1.134 350 Y CA 0.594 58.698 58.100 0.007 0.000 1.293 350 Y CB 0.758 39.180 38.460 -0.062 0.000 1.063 350 Y HN 0.779 nan 8.280 nan 0.000 0.534 351 V N -2.817 117.229 119.914 0.221 0.000 3.087 351 V HA 0.751 4.867 4.120 -0.006 0.000 0.306 351 V C -0.481 175.699 176.094 0.143 0.000 1.187 351 V CA -0.689 61.740 62.300 0.215 0.000 0.999 351 V CB 1.572 33.592 31.823 0.328 0.000 1.049 351 V HN 0.008 nan 8.190 nan 0.000 0.431 352 T N -1.597 113.026 114.554 0.115 0.000 2.912 352 T HA 0.496 4.843 4.350 -0.006 0.000 0.288 352 T C 0.272 175.022 174.700 0.084 0.000 1.030 352 T CA -0.321 61.827 62.100 0.081 0.000 1.020 352 T CB 1.825 70.723 68.868 0.049 0.000 1.056 352 T HN 0.686 nan 8.240 nan 0.000 0.480 353 D N 1.127 121.568 120.400 0.067 0.000 2.178 353 D HA -0.061 4.575 4.640 -0.006 0.000 0.201 353 D C 2.375 178.699 176.300 0.039 0.000 0.980 353 D CA 1.806 55.842 54.000 0.060 0.000 0.842 353 D CB -0.430 40.397 40.800 0.045 0.000 0.948 353 D HN 0.919 nan 8.370 nan 0.000 0.472 354 E N 1.936 122.153 120.200 0.028 0.000 2.038 354 E HA -0.245 4.102 4.350 -0.006 0.000 0.195 354 E C 1.745 178.346 176.600 0.003 0.000 1.000 354 E CA 1.692 58.099 56.400 0.010 0.000 0.803 354 E CB -1.145 28.558 29.700 0.006 0.000 0.750 354 E HN 0.713 nan 8.360 nan 0.000 0.448 355 E N -0.049 120.158 120.200 0.013 0.000 2.478 355 E HA 0.056 4.402 4.350 -0.006 0.000 0.198 355 E C 1.765 178.365 176.600 -0.000 0.000 1.046 355 E CA 0.637 57.035 56.400 -0.003 0.000 0.870 355 E CB -0.136 29.564 29.700 -0.000 0.000 0.818 355 E HN 0.527 nan 8.360 nan 0.000 0.527 356 L N 0.629 121.868 121.223 0.026 0.000 2.607 356 L HA 0.150 4.486 4.340 -0.006 0.000 0.228 356 L C 1.227 178.059 176.870 -0.064 0.000 1.123 356 L CA -0.054 54.795 54.840 0.014 0.000 0.890 356 L CB -0.146 41.985 42.059 0.120 0.000 1.103 356 L HN 0.060 nan 8.230 nan 0.000 0.468 357 K N 0.947 121.318 120.400 -0.047 0.000 2.491 357 K HA 0.308 4.624 4.320 -0.006 0.000 0.279 357 K C 1.299 177.844 176.600 -0.092 0.000 1.026 357 K CA 0.615 56.868 56.287 -0.055 0.000 1.070 357 K CB -0.748 31.728 32.500 -0.041 0.000 0.887 357 K HN 0.490 nan 8.250 nan 0.000 0.481 358 G N 0.683 109.427 108.800 -0.093 0.000 2.179 358 G HA2 -0.202 3.754 3.960 -0.006 0.000 0.260 358 G HA3 -0.202 3.754 3.960 -0.006 0.000 0.260 358 G C 0.150 174.943 174.900 -0.179 0.000 0.977 358 G CA 0.388 45.422 45.100 -0.109 0.000 0.641 358 G HN 0.786 nan 8.290 nan 0.000 0.533 359 L N 0.582 121.634 121.223 -0.284 0.000 2.329 359 L HA 0.823 5.160 4.340 -0.006 0.000 0.279 359 L C 0.178 176.753 176.870 -0.492 0.000 1.014 359 L CA -0.554 53.942 54.840 -0.574 0.000 0.814 359 L CB 2.168 43.592 42.059 -1.059 0.000 1.257 359 L HN 0.216 nan 8.230 nan 0.000 0.424 360 S N 2.141 117.644 115.700 -0.329 0.000 2.565 360 S HA 0.625 5.092 4.470 -0.006 0.000 0.274 360 S C -1.067 173.689 174.600 0.260 0.000 1.144 360 S CA -0.594 57.638 58.200 0.053 0.000 0.849 360 S CB 1.199 64.416 63.200 0.030 0.000 1.103 360 S HN 0.460 nan 8.310 nan 0.000 0.455 361 L N 0.000 121.425 121.223 0.338 0.000 2.949 361 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 361 L CA 0.000 54.998 54.840 0.264 0.000 0.813 361 L CB 0.000 42.208 42.059 0.249 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502