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 3bjs_1_A DATA FIRST_RESID 37 DATA SEQUENCE MKITKINAIP LSYRLPXXXT VTMGVGSTIK RDAIIIRVET SEGITGYGEA DATA SEQUENCE HPGRSPGAIT SLIHNTIAPM LIGMKATDCV GAWQRVHRMQ LSSHGLGAGA DATA SEQUENCE ALAISGIDMA LWDIRGKAAN MPLYELLGGS KRRIPAYAGG IALGYQPKES DATA SEQUENCE LAEEAQEYIA RGYKALKLRI GDAARVDIER VRHVRKVLGD EVDILTDANT DATA SEQUENCE AYTMADARRV LPVLAEIQAG WLEEPFACND FASYREVAKI TPLVPIAAGE DATA SEQUENCE NHYTRFEFGQ MLDAGAVQVW QPDLSKCGGI TEGIRIAAMA SAYRIPINAH DATA SEQUENCE SSATGLNHAA TIHFLAATEN AGYFEACVSK FNPFRDMFGT XFEIGADGCV DATA SEQUENCE EPPDAPGLGI EVDESIFEKY PAVD 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 37 M HA 0.000 nan 4.480 nan 0.000 0.227 37 M C 0.000 176.282 176.300 -0.029 0.000 1.140 37 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 37 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 38 K N 3.272 123.657 120.400 -0.025 0.000 2.139 38 K HA 0.712 5.032 4.320 0.000 0.000 0.243 38 K C -0.699 175.886 176.600 -0.025 0.000 0.983 38 K CA -0.796 55.477 56.287 -0.024 0.000 0.890 38 K CB 1.889 34.379 32.500 -0.018 0.000 1.090 38 K HN 0.597 nan 8.250 nan 0.000 0.445 39 I N 1.790 122.345 120.570 -0.025 0.000 2.416 39 I HA 0.000 4.170 4.170 0.000 0.000 0.288 39 I C 1.373 177.478 176.117 -0.019 0.000 1.051 39 I CA 0.018 61.303 61.300 -0.026 0.000 1.375 39 I CB 1.234 39.219 38.000 -0.026 0.000 1.407 39 I HN 0.846 nan 8.210 nan 0.000 0.516 40 T N 2.128 116.670 114.554 -0.019 0.000 3.044 40 T HA 0.245 4.595 4.350 0.000 0.000 0.237 40 T C 0.664 175.359 174.700 -0.008 0.000 1.001 40 T CA 0.092 62.184 62.100 -0.013 0.000 1.160 40 T CB 0.279 69.140 68.868 -0.011 0.000 0.889 40 T HN 0.407 nan 8.240 nan 0.000 0.442 41 K N 0.480 120.873 120.400 -0.012 0.000 2.482 41 K HA 0.657 4.977 4.320 0.000 0.000 0.251 41 K C -1.720 174.873 176.600 -0.011 0.000 0.936 41 K CA -0.579 55.706 56.287 -0.002 0.000 0.791 41 K CB 2.657 35.160 32.500 0.004 0.000 1.213 41 K HN 0.214 nan 8.250 nan 0.000 0.428 42 I N 2.690 123.262 120.570 0.005 0.000 2.410 42 I HA 0.286 4.456 4.170 0.000 0.000 0.286 42 I C -1.066 175.068 176.117 0.028 0.000 1.009 42 I CA -0.720 60.573 61.300 -0.012 0.000 1.111 42 I CB 1.725 39.705 38.000 -0.033 0.000 1.262 42 I HN 0.531 nan 8.210 nan 0.000 0.443 43 N N 4.362 123.079 118.700 0.028 0.000 2.258 43 N HA 0.720 5.460 4.740 0.000 0.000 0.299 43 N C -0.915 174.603 175.510 0.014 0.000 1.047 43 N CA -0.571 52.564 53.050 0.141 0.000 0.814 43 N CB 2.286 40.875 38.487 0.170 0.000 1.413 43 N HN 0.630 nan 8.380 nan 0.000 0.478 44 A N 1.983 124.762 122.820 -0.068 0.000 2.260 44 A HA 0.628 4.948 4.320 0.000 0.000 0.314 44 A C -0.600 177.003 177.584 0.032 0.000 1.257 44 A CA -0.498 51.475 52.037 -0.105 0.000 0.871 44 A CB -0.149 18.684 19.000 -0.277 0.000 1.166 44 A HN 0.714 nan 8.150 nan 0.000 0.522 45 I N 4.987 125.528 120.570 -0.049 0.000 2.371 45 I HA 0.300 4.470 4.170 0.000 0.000 0.282 45 I C -2.251 173.792 176.117 -0.123 0.000 1.031 45 I CA -2.040 59.198 61.300 -0.105 0.000 1.180 45 I CB 1.908 39.728 38.000 -0.300 0.000 1.336 45 I HN 0.414 nan 8.210 nan 0.000 0.467 46 P HA 0.314 nan 4.420 nan 0.000 0.276 46 P C -0.955 176.352 177.300 0.011 0.000 1.235 46 P CA -0.282 62.800 63.100 -0.030 0.000 0.772 46 P CB 1.482 33.183 31.700 0.002 0.000 0.871 47 L N 2.892 124.135 121.223 0.033 0.000 2.401 47 L HA 0.569 4.909 4.340 0.000 0.000 0.266 47 L C 0.101 177.115 176.870 0.240 0.000 0.991 47 L CA 0.085 55.043 54.840 0.197 0.000 0.818 47 L CB 2.198 44.446 42.059 0.314 0.000 1.321 47 L HN 0.522 nan 8.230 nan 0.000 0.413 48 S N 1.339 117.271 115.700 0.387 0.000 2.579 48 S HA 0.769 5.239 4.470 0.000 0.000 0.272 48 S C -1.457 173.438 174.600 0.492 0.000 1.141 48 S CA -0.811 57.638 58.200 0.416 0.000 0.843 48 S CB 1.882 65.204 63.200 0.203 0.000 1.122 48 S HN 0.540 nan 8.310 nan 0.000 0.468 49 Y N 0.434 120.901 120.300 0.279 0.000 2.401 49 Y HA 0.653 5.203 4.550 0.000 0.000 0.330 49 Y C -0.894 175.073 175.900 0.111 0.000 1.071 49 Y CA -0.737 57.452 58.100 0.148 0.000 1.049 49 Y CB 1.446 39.871 38.460 -0.059 0.000 1.239 49 Y HN 0.877 nan 8.280 nan 0.000 0.437 50 R N 5.776 125.996 120.500 -0.466 0.000 2.297 50 R HA 0.585 4.925 4.340 0.000 0.000 0.308 50 R C -1.228 174.538 176.300 -0.889 0.000 1.029 50 R CA -0.826 54.967 56.100 -0.511 0.000 0.929 50 R CB 0.869 31.044 30.300 -0.209 0.000 1.046 50 R HN 0.766 nan 8.270 nan 0.000 0.461 51 L N 2.542 123.375 121.223 -0.650 0.000 2.307 51 L HA 0.714 5.054 4.340 0.000 0.000 0.284 51 L C -2.112 174.602 176.870 -0.260 0.000 1.023 51 L CA -1.990 52.567 54.840 -0.471 0.000 0.810 51 L CB 1.011 42.840 42.059 -0.383 0.000 1.231 51 L HN 0.465 nan 8.230 nan 0.000 0.423 57 V N 4.649 124.552 119.914 -0.018 0.000 2.378 57 V HA 0.525 4.645 4.120 0.000 0.000 0.288 57 V C 0.444 176.532 176.094 -0.011 0.000 1.016 57 V CA -0.573 61.753 62.300 0.043 0.000 0.840 57 V CB 1.721 33.628 31.823 0.141 0.000 0.994 57 V HN 1.036 nan 8.190 nan 0.000 0.431 58 T N 7.316 121.849 114.554 -0.034 0.000 2.771 58 T HA 0.625 4.975 4.350 0.000 0.000 0.291 58 T C 0.048 174.553 174.700 -0.325 0.000 0.954 58 T CA -0.122 61.948 62.100 -0.049 0.000 1.045 58 T CB 0.810 69.745 68.868 0.111 0.000 0.917 58 T HN 0.469 nan 8.240 nan 0.000 0.484 59 M N 1.121 120.577 119.600 -0.239 0.000 2.758 59 M HA 0.482 4.962 4.480 0.000 0.000 0.281 59 M C 1.961 178.244 176.300 -0.029 0.000 1.082 59 M CA -0.897 54.183 55.300 -0.366 0.000 0.866 59 M CB 0.707 33.201 32.600 -0.177 0.000 1.662 59 M HN 0.682 nan 8.290 nan 0.000 0.515 60 G N -0.360 108.459 108.800 0.031 0.000 2.534 60 G HA2 0.030 3.990 3.960 0.000 0.000 0.217 60 G HA3 0.030 3.990 3.960 0.000 0.000 0.217 60 G C 0.989 175.929 174.900 0.066 0.000 1.128 60 G CA 0.636 45.805 45.100 0.115 0.000 0.784 60 G HN 0.406 nan 8.290 nan 0.000 0.542 61 V N -0.498 119.441 119.914 0.041 0.000 2.725 61 V HA 0.486 4.606 4.120 0.000 0.000 0.247 61 V C 1.493 177.615 176.094 0.047 0.000 1.058 61 V CA 1.019 63.343 62.300 0.040 0.000 1.080 61 V CB -0.542 31.302 31.823 0.036 0.000 0.713 61 V HN 0.660 nan 8.190 nan 0.000 0.465 62 G N -0.725 108.105 108.800 0.050 0.000 2.455 62 G HA2 0.286 4.246 3.960 0.000 0.000 0.223 62 G HA3 0.286 4.246 3.960 0.000 0.000 0.223 62 G C -1.282 173.642 174.900 0.040 0.000 1.226 62 G CA 0.026 45.156 45.100 0.050 0.000 0.948 62 G HN 0.089 nan 8.290 nan 0.000 0.478 63 S N 0.282 115.999 115.700 0.029 0.000 2.473 63 S HA 0.675 5.145 4.470 0.000 0.000 0.307 63 S C -0.203 174.398 174.600 0.002 0.000 1.094 63 S CA -0.389 57.819 58.200 0.014 0.000 1.070 63 S CB 1.637 64.846 63.200 0.014 0.000 1.019 63 S HN 0.757 nan 8.310 nan 0.000 0.480 64 T N 3.055 117.606 114.554 -0.005 0.000 2.794 64 T HA 0.345 4.696 4.350 0.000 0.000 0.296 64 T C 1.338 176.009 174.700 -0.048 0.000 0.949 64 T CA -0.400 61.696 62.100 -0.007 0.000 1.101 64 T CB 0.065 68.947 68.868 0.023 0.000 0.905 64 T HN 0.676 nan 8.240 nan 0.000 0.516 65 I N -0.514 120.026 120.570 -0.049 0.000 4.471 65 I HA 0.528 4.698 4.170 0.000 0.000 0.326 65 I C 0.319 176.370 176.117 -0.110 0.000 1.300 65 I CA -0.375 60.873 61.300 -0.086 0.000 1.237 65 I CB 0.493 38.455 38.000 -0.064 0.000 1.195 65 I HN 0.341 nan 8.210 nan 0.000 0.427 66 K N 1.934 122.297 120.400 -0.061 0.000 2.571 66 K HA 0.448 4.768 4.320 0.000 0.000 0.252 66 K C -1.287 175.340 176.600 0.044 0.000 0.956 66 K CA -0.581 55.678 56.287 -0.046 0.000 0.822 66 K CB 1.908 34.388 32.500 -0.032 0.000 1.286 66 K HN -0.070 nan 8.250 nan 0.000 0.439 67 R N 2.624 123.214 120.500 0.149 0.000 2.312 67 R HA 0.340 4.680 4.340 0.000 0.000 0.311 67 R C -1.054 175.361 176.300 0.193 0.000 1.004 67 R CA -0.617 55.619 56.100 0.227 0.000 0.902 67 R CB 1.209 31.778 30.300 0.448 0.000 1.073 67 R HN 0.676 nan 8.270 nan 0.000 0.457 68 D N 0.255 120.638 120.400 -0.028 0.000 2.342 68 D HA 0.692 5.332 4.640 0.000 0.000 0.243 68 D C -0.927 175.129 176.300 -0.407 0.000 1.019 68 D CA -0.308 53.605 54.000 -0.146 0.000 0.864 68 D CB 2.093 42.833 40.800 -0.099 0.000 1.315 68 D HN 0.577 nan 8.370 nan 0.000 0.468 69 A N 1.336 123.878 122.820 -0.463 0.000 2.549 69 A HA 0.728 5.048 4.320 0.000 0.000 0.297 69 A C -1.408 176.024 177.584 -0.254 0.000 1.061 69 A CA -0.609 51.138 52.037 -0.483 0.000 0.690 69 A CB 1.028 19.511 19.000 -0.862 0.000 1.287 69 A HN 0.522 nan 8.150 nan 0.000 0.402 70 I N 2.303 122.765 120.570 -0.181 0.000 2.410 70 I HA 0.389 4.559 4.170 0.000 0.000 0.286 70 I C -0.942 175.131 176.117 -0.072 0.000 1.009 70 I CA -0.281 60.950 61.300 -0.113 0.000 1.111 70 I CB 1.616 39.559 38.000 -0.094 0.000 1.262 70 I HN 0.488 nan 8.210 nan 0.000 0.443 71 I N 6.962 127.486 120.570 -0.077 0.000 2.354 71 I HA 0.414 4.584 4.170 0.000 0.000 0.292 71 I C -0.255 175.864 176.117 0.003 0.000 0.989 71 I CA -0.438 60.858 61.300 -0.006 0.000 1.188 71 I CB 1.622 39.613 38.000 -0.014 0.000 1.342 71 I HN 0.380 nan 8.210 nan 0.000 0.457 72 I N 6.464 127.067 120.570 0.055 0.000 2.339 72 I HA 0.374 4.544 4.170 0.000 0.000 0.290 72 I C 0.123 176.230 176.117 -0.017 0.000 0.994 72 I CA -0.594 60.711 61.300 0.007 0.000 1.191 72 I CB 1.191 39.183 38.000 -0.013 0.000 1.343 72 I HN 0.493 nan 8.210 nan 0.000 0.458 73 R N 6.331 126.782 120.500 -0.082 0.000 2.229 73 R HA 0.546 4.886 4.340 0.000 0.000 0.332 73 R C -1.528 174.649 176.300 -0.204 0.000 0.989 73 R CA -0.459 55.473 56.100 -0.280 0.000 0.842 73 R CB 1.453 31.660 30.300 -0.156 0.000 1.119 73 R HN 0.403 nan 8.270 nan 0.000 0.456 74 V N 5.084 124.849 119.914 -0.248 0.000 2.334 74 V HA 0.258 4.378 4.120 0.000 0.000 0.281 74 V C -0.130 175.880 176.094 -0.141 0.000 1.016 74 V CA -0.689 61.526 62.300 -0.142 0.000 0.832 74 V CB 1.505 33.273 31.823 -0.092 0.000 0.999 74 V HN 0.748 nan 8.190 nan 0.000 0.439 75 E N 2.632 122.776 120.200 -0.094 0.000 2.277 75 E HA 0.575 4.925 4.350 0.000 0.000 0.274 75 E C 0.046 176.618 176.600 -0.047 0.000 1.022 75 E CA -0.402 55.958 56.400 -0.067 0.000 0.853 75 E CB 1.735 31.410 29.700 -0.041 0.000 1.086 75 E HN 0.815 nan 8.360 nan 0.000 0.397 76 T N -2.010 112.522 114.554 -0.038 0.000 2.940 76 T HA 0.205 4.555 4.350 0.000 0.000 0.288 76 T C 0.992 175.679 174.700 -0.020 0.000 1.045 76 T CA -0.612 61.470 62.100 -0.030 0.000 1.018 76 T CB 1.478 70.327 68.868 -0.032 0.000 1.151 76 T HN 0.380 nan 8.240 nan 0.000 0.529 77 S N -0.862 114.827 115.700 -0.018 0.000 2.561 77 S HA 0.043 4.513 4.470 0.000 0.000 0.225 77 S C 0.841 175.434 174.600 -0.011 0.000 0.977 77 S CA 0.192 58.384 58.200 -0.013 0.000 0.926 77 S CB -0.519 62.673 63.200 -0.013 0.000 0.769 77 S HN 0.793 nan 8.310 nan 0.000 0.533 78 E N 0.338 120.530 120.200 -0.013 0.000 2.558 78 E HA 0.329 4.679 4.350 0.000 0.000 0.205 78 E C 0.979 177.574 176.600 -0.007 0.000 1.006 78 E CA 0.090 56.483 56.400 -0.010 0.000 0.961 78 E CB 0.399 30.091 29.700 -0.013 0.000 1.044 78 E HN 0.626 nan 8.360 nan 0.000 0.465 79 G N 1.652 110.448 108.800 -0.007 0.000 2.199 79 G HA2 -0.299 3.661 3.960 0.000 0.000 0.254 79 G HA3 -0.299 3.661 3.960 0.000 0.000 0.254 79 G C 0.352 175.252 174.900 -0.000 0.000 0.982 79 G CA -0.007 45.092 45.100 -0.002 0.000 0.632 79 G HN 0.269 nan 8.290 nan 0.000 0.529 80 I N 2.255 122.822 120.570 -0.006 0.000 2.416 80 I HA 0.405 4.575 4.170 0.000 0.000 0.288 80 I C 0.257 176.364 176.117 -0.018 0.000 1.051 80 I CA 0.131 61.428 61.300 -0.004 0.000 1.375 80 I CB 1.294 39.289 38.000 -0.008 0.000 1.407 80 I HN 0.009 nan 8.210 nan 0.000 0.516 81 T N 4.762 119.311 114.554 -0.009 0.000 2.792 81 T HA 0.531 4.881 4.350 0.000 0.000 0.280 81 T C 0.205 174.855 174.700 -0.083 0.000 0.990 81 T CA -0.670 61.389 62.100 -0.069 0.000 0.960 81 T CB 1.583 70.415 68.868 -0.060 0.000 0.939 81 T HN 0.786 nan 8.240 nan 0.000 0.439 82 G N 1.577 110.275 108.800 -0.170 0.000 2.410 82 G HA2 0.652 4.612 3.960 0.000 0.000 0.330 82 G HA3 0.652 4.612 3.960 0.000 0.000 0.330 82 G C -1.675 173.052 174.900 -0.289 0.000 1.142 82 G CA -0.486 44.552 45.100 -0.103 0.000 0.902 82 G HN 0.609 nan 8.290 nan 0.000 0.491 83 Y N -0.573 119.747 120.300 0.034 0.000 2.462 83 Y HA 0.655 5.205 4.550 -0.000 0.000 0.346 83 Y C 0.668 176.602 175.900 0.056 0.000 0.976 83 Y CA -0.300 57.825 58.100 0.041 0.000 1.044 83 Y CB 2.905 41.373 38.460 0.013 0.000 1.230 83 Y HN 0.859 nan 8.280 nan 0.000 0.455 84 G N 1.079 110.003 108.800 0.207 0.000 2.694 84 G HA2 0.540 4.500 3.960 0.000 0.000 0.290 84 G HA3 0.540 4.500 3.960 0.000 0.000 0.290 84 G C -1.954 173.026 174.900 0.134 0.000 1.386 84 G CA -0.798 44.393 45.100 0.151 0.000 0.872 84 G HN 0.443 nan 8.290 nan 0.000 0.475 85 E N -0.278 119.984 120.200 0.103 0.000 2.199 85 E HA 0.583 4.933 4.350 0.000 0.000 0.265 85 E C -0.624 176.009 176.600 0.056 0.000 0.882 85 E CA -0.777 55.663 56.400 0.067 0.000 0.759 85 E CB 1.794 31.526 29.700 0.053 0.000 1.148 85 E HN 0.657 nan 8.360 nan 0.000 0.412 86 A N 4.449 127.286 122.820 0.028 0.000 2.317 86 A HA 0.271 4.591 4.320 0.000 0.000 0.327 86 A C -0.591 177.016 177.584 0.039 0.000 1.178 86 A CA -0.616 51.444 52.037 0.039 0.000 0.817 86 A CB 0.754 19.755 19.000 0.002 0.000 1.189 86 A HN 0.772 nan 8.150 nan 0.000 0.489 87 H N 3.251 122.320 119.070 -0.001 0.000 2.803 87 H HA 0.133 4.689 4.556 0.000 0.000 0.330 87 H C -1.800 173.515 175.328 -0.022 0.000 1.057 87 H CA -1.052 54.996 56.048 -0.001 0.000 1.458 87 H CB 1.363 31.155 29.762 0.050 0.000 1.470 87 H HN 0.335 nan 8.280 nan 0.000 0.560 88 P HA 0.026 nan 4.420 nan 0.000 0.225 88 P C 0.573 177.799 177.300 -0.123 0.000 1.156 88 P CA 1.312 64.269 63.100 -0.238 0.000 0.787 88 P CB 0.262 31.797 31.700 -0.275 0.000 0.802 89 G N 0.917 109.687 108.800 -0.051 0.000 2.273 89 G HA2 -0.335 3.625 3.960 0.000 0.000 0.280 89 G HA3 -0.335 3.625 3.960 0.000 0.000 0.280 89 G C 0.538 175.468 174.900 0.049 0.000 1.047 89 G CA 0.264 45.446 45.100 0.136 0.000 0.869 89 G HN 0.222 nan 8.290 nan 0.000 0.502 90 R N -2.420 118.083 120.500 0.004 0.000 4.016 90 R HA -0.213 4.127 4.340 0.000 0.000 0.385 90 R C 0.541 176.834 176.300 -0.011 0.000 1.158 90 R CA 1.598 57.699 56.100 0.001 0.000 1.117 90 R CB -2.279 28.041 30.300 0.033 0.000 1.635 90 R HN 1.301 nan 8.270 nan 0.000 0.560 91 S N -0.125 115.561 115.700 -0.023 0.000 2.488 91 S HA 0.320 4.790 4.470 0.000 0.000 0.151 91 S C -1.663 172.917 174.600 -0.033 0.000 1.401 91 S CA -0.998 57.189 58.200 -0.022 0.000 1.221 91 S CB 1.152 64.344 63.200 -0.013 0.000 1.407 91 S HN -0.038 nan 8.310 nan 0.000 0.406 92 P HA 0.039 nan 4.420 nan 0.000 0.220 92 P C 1.565 178.849 177.300 -0.028 0.000 1.148 92 P CA 0.930 64.000 63.100 -0.050 0.000 0.803 92 P CB -0.146 31.521 31.700 -0.054 0.000 0.782 93 G N 0.459 109.251 108.800 -0.013 0.000 2.422 93 G HA2 -0.141 3.819 3.960 0.000 0.000 0.218 93 G HA3 -0.141 3.819 3.960 0.000 0.000 0.218 93 G C 1.748 176.647 174.900 -0.001 0.000 1.140 93 G CA 0.823 45.924 45.100 0.001 0.000 0.775 93 G HN 0.358 nan 8.290 nan 0.000 0.545 94 A N 0.547 123.359 122.820 -0.012 0.000 1.897 94 A HA 0.142 4.462 4.320 0.000 0.000 0.215 94 A C 2.302 179.869 177.584 -0.028 0.000 1.181 94 A CA 1.141 53.168 52.037 -0.017 0.000 0.620 94 A CB -0.274 18.713 19.000 -0.022 0.000 0.821 94 A HN 0.281 nan 8.150 nan 0.000 0.443 95 I N -0.094 120.453 120.570 -0.038 0.000 2.252 95 I HA -0.173 3.997 4.170 0.000 0.000 0.245 95 I C 2.566 178.642 176.117 -0.069 0.000 1.102 95 I CA 1.808 63.075 61.300 -0.055 0.000 1.385 95 I CB -0.472 37.495 38.000 -0.056 0.000 1.064 95 I HN 0.246 nan 8.210 nan 0.000 0.414 96 T N -0.725 113.799 114.554 -0.051 0.000 2.684 96 T HA -0.249 4.101 4.350 0.000 0.000 0.267 96 T C 2.147 176.853 174.700 0.010 0.000 1.036 96 T CA 1.947 64.021 62.100 -0.042 0.000 1.148 96 T CB -0.470 68.422 68.868 0.041 0.000 0.863 96 T HN 0.352 nan 8.240 nan 0.000 0.436 97 S N 0.817 116.541 115.700 0.039 0.000 2.368 97 S HA -0.095 4.375 4.470 0.000 0.000 0.225 97 S C 2.025 176.635 174.600 0.016 0.000 1.030 97 S CA 1.126 59.358 58.200 0.053 0.000 0.999 97 S CB -0.478 62.738 63.200 0.026 0.000 0.844 97 S HN 0.361 nan 8.310 nan 0.000 0.459 98 L N 1.325 122.532 121.223 -0.026 0.000 2.046 98 L HA 0.094 4.434 4.340 0.000 0.000 0.208 98 L C 1.987 178.817 176.870 -0.067 0.000 1.077 98 L CA 1.677 56.489 54.840 -0.046 0.000 0.747 98 L CB -0.609 41.414 42.059 -0.060 0.000 0.896 98 L HN 0.413 nan 8.230 nan 0.000 0.432 99 I N -0.884 119.615 120.570 -0.117 0.000 2.163 99 I HA -0.319 3.851 4.170 0.000 0.000 0.240 99 I C 2.361 178.388 176.117 -0.150 0.000 1.081 99 I CA 1.727 62.919 61.300 -0.180 0.000 1.353 99 I CB -0.465 37.358 38.000 -0.295 0.000 1.054 99 I HN 0.348 nan 8.210 nan 0.000 0.407 100 H N 0.296 119.351 119.070 -0.026 0.000 2.389 100 H HA -0.065 4.491 4.556 0.000 0.000 0.299 100 H C 1.911 177.226 175.328 -0.021 0.000 1.081 100 H CA 1.401 57.436 56.048 -0.022 0.000 1.345 100 H CB 0.059 29.811 29.762 -0.018 0.000 1.393 100 H HN 0.310 nan 8.280 nan 0.000 0.520 101 N N -0.862 117.893 118.700 0.091 0.000 2.395 101 N HA -0.021 4.719 4.740 0.000 0.000 0.175 101 N C 1.009 176.526 175.510 0.011 0.000 1.029 101 N CA 1.301 54.376 53.050 0.042 0.000 0.897 101 N CB 0.496 38.999 38.487 0.027 0.000 0.991 101 N HN 0.307 nan 8.380 nan 0.000 0.441 102 T N 0.365 114.915 114.554 -0.006 0.000 3.174 102 T HA 0.328 4.678 4.350 0.000 0.000 0.252 102 T C 1.993 176.672 174.700 -0.035 0.000 0.984 102 T CA -0.206 61.880 62.100 -0.023 0.000 1.113 102 T CB 0.529 69.377 68.868 -0.032 0.000 1.088 102 T HN -0.050 nan 8.240 nan 0.000 0.442 103 I N 1.924 122.464 120.570 -0.050 0.000 2.406 103 I HA 0.020 4.190 4.170 0.000 0.000 0.249 103 I C 2.946 179.033 176.117 -0.051 0.000 1.122 103 I CA 0.975 62.237 61.300 -0.063 0.000 1.431 103 I CB -0.563 37.385 38.000 -0.087 0.000 1.087 103 I HN 0.201 nan 8.210 nan 0.000 0.424 104 A N 1.962 124.756 122.820 -0.044 0.000 1.858 104 A HA -0.087 4.233 4.320 0.000 0.000 0.216 104 A C 0.048 177.625 177.584 -0.011 0.000 1.190 104 A CA 1.531 53.553 52.037 -0.025 0.000 0.617 104 A CB -1.942 17.053 19.000 -0.008 0.000 0.827 104 A HN 0.249 nan 8.150 nan 0.000 0.443 105 P HA -0.193 nan 4.420 nan 0.000 0.218 105 P C 1.644 178.938 177.300 -0.010 0.000 1.146 105 P CA 1.767 64.865 63.100 -0.004 0.000 0.813 105 P CB -0.263 31.436 31.700 -0.002 0.000 0.778 106 M N -3.616 115.974 119.600 -0.017 0.000 2.595 106 M HA 0.109 4.589 4.480 0.000 0.000 0.248 106 M C 0.982 177.273 176.300 -0.016 0.000 1.119 106 M CA 1.563 56.853 55.300 -0.018 0.000 1.079 106 M CB -0.395 32.190 32.600 -0.025 0.000 1.472 106 M HN -0.114 nan 8.290 nan 0.000 0.501 107 L N 0.415 121.628 121.223 -0.017 0.000 2.781 107 L HA 0.344 4.684 4.340 0.000 0.000 0.245 107 L C 0.355 177.218 176.870 -0.013 0.000 1.118 107 L CA -0.493 54.339 54.840 -0.014 0.000 0.918 107 L CB 0.377 42.424 42.059 -0.019 0.000 1.246 107 L HN 0.222 nan 8.230 nan 0.000 0.526 108 I N 1.546 122.110 120.570 -0.011 0.000 2.598 108 I HA 0.131 4.301 4.170 0.000 0.000 0.284 108 I C 1.431 177.542 176.117 -0.009 0.000 1.140 108 I CA 1.128 62.423 61.300 -0.009 0.000 1.420 108 I CB -0.024 37.973 38.000 -0.005 0.000 1.387 108 I HN 0.387 nan 8.210 nan 0.000 0.553 109 G N 5.651 114.445 108.800 -0.010 0.000 2.213 109 G HA2 -0.220 3.740 3.960 0.000 0.000 0.226 109 G HA3 -0.220 3.740 3.960 0.000 0.000 0.226 109 G C 0.412 175.305 174.900 -0.011 0.000 0.992 109 G CA -0.414 44.680 45.100 -0.010 0.000 0.632 109 G HN 0.468 nan 8.290 nan 0.000 0.511 110 M N 0.733 120.326 119.600 -0.012 0.000 2.240 110 M HA 0.259 4.739 4.480 0.000 0.000 0.333 110 M C 0.810 177.098 176.300 -0.020 0.000 1.110 110 M CA 0.134 55.426 55.300 -0.013 0.000 1.173 110 M CB 0.698 33.292 32.600 -0.010 0.000 1.458 110 M HN 0.128 nan 8.290 nan 0.000 0.458 111 K N 1.155 121.541 120.400 -0.023 0.000 2.416 111 K HA 0.174 4.494 4.320 0.000 0.000 0.283 111 K C 0.597 177.170 176.600 -0.046 0.000 1.037 111 K CA -0.145 56.123 56.287 -0.033 0.000 0.995 111 K CB 0.765 33.245 32.500 -0.033 0.000 0.938 111 K HN 0.796 nan 8.250 nan 0.000 0.475 112 A N 2.943 125.731 122.820 -0.053 0.000 2.209 112 A HA -0.079 4.241 4.320 0.000 0.000 0.212 112 A C 1.611 179.132 177.584 -0.105 0.000 1.158 112 A CA 1.543 53.540 52.037 -0.067 0.000 0.742 112 A CB -0.438 18.527 19.000 -0.059 0.000 0.790 112 A HN 0.889 nan 8.150 nan 0.000 0.472 113 T N -3.291 111.195 114.554 -0.113 0.000 3.057 113 T HA 0.043 4.393 4.350 0.000 0.000 0.254 113 T C 0.590 175.179 174.700 -0.185 0.000 1.094 113 T CA 0.600 62.599 62.100 -0.169 0.000 1.088 113 T CB -0.202 68.582 68.868 -0.140 0.000 0.934 113 T HN 0.252 nan 8.240 nan 0.000 0.497 114 D N 1.873 122.204 120.400 -0.116 0.000 2.551 114 D HA 0.139 4.779 4.640 0.000 0.000 0.223 114 D C 1.460 177.721 176.300 -0.065 0.000 1.144 114 D CA -0.565 53.386 54.000 -0.082 0.000 1.025 114 D CB -0.483 40.294 40.800 -0.039 0.000 1.085 114 D HN 0.522 nan 8.370 nan 0.000 0.506 115 C N 0.009 119.238 119.300 -0.118 0.000 2.485 115 C HA 0.075 4.535 4.460 0.000 0.000 0.277 115 C C 2.367 177.416 174.990 0.099 0.000 1.376 115 C CA -0.246 58.749 59.018 -0.039 0.000 1.759 115 C CB -0.938 26.698 27.740 -0.173 0.000 1.970 115 C HN 0.348 nan 8.230 nan 0.000 0.509 116 V N 2.454 122.402 119.914 0.057 0.000 2.307 116 V HA -0.007 4.113 4.120 0.000 0.000 0.245 116 V C 2.987 179.169 176.094 0.148 0.000 1.045 116 V CA 2.520 64.882 62.300 0.103 0.000 1.024 116 V CB -1.509 30.341 31.823 0.046 0.000 0.651 116 V HN 0.662 nan 8.190 nan 0.000 0.449 117 G N -0.649 108.208 108.800 0.094 0.000 2.422 117 G HA2 -0.116 3.844 3.960 0.000 0.000 0.218 117 G HA3 -0.116 3.844 3.960 0.000 0.000 0.218 117 G C 1.731 176.696 174.900 0.110 0.000 1.140 117 G CA 0.917 46.073 45.100 0.093 0.000 0.775 117 G HN 0.591 nan 8.290 nan 0.000 0.545 118 A N -0.116 122.767 122.820 0.106 0.000 1.930 118 A HA -0.024 4.296 4.320 0.000 0.000 0.217 118 A C 2.133 179.800 177.584 0.139 0.000 1.175 118 A CA 1.362 53.455 52.037 0.093 0.000 0.627 118 A CB -0.646 18.395 19.000 0.068 0.000 0.815 118 A HN 0.505 nan 8.150 nan 0.000 0.443 119 W N 0.363 121.694 121.300 0.053 0.000 2.388 119 W HA -0.135 4.525 4.660 -0.000 0.000 0.294 119 W C 2.408 178.993 176.519 0.110 0.000 1.212 119 W CA 1.622 59.015 57.345 0.080 0.000 1.271 119 W CB 0.123 29.632 29.460 0.082 0.000 1.126 119 W HN 0.291 nan 8.180 nan 0.000 0.535 120 Q N 0.102 120.134 119.800 0.387 0.000 2.084 120 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 120 Q C 2.128 178.246 176.000 0.196 0.000 0.978 120 Q CA 1.615 57.611 55.803 0.323 0.000 0.844 120 Q CB -0.551 28.328 28.738 0.235 0.000 0.898 120 Q HN 0.417 nan 8.270 nan 0.000 0.426 121 R N -0.405 120.157 120.500 0.104 0.000 2.081 121 R HA -0.073 4.267 4.340 0.000 0.000 0.235 121 R C 2.353 178.642 176.300 -0.019 0.000 1.131 121 R CA 1.264 57.386 56.100 0.037 0.000 0.960 121 R CB -0.230 30.080 30.300 0.017 0.000 0.856 121 R HN 0.066 nan 8.270 nan 0.000 0.436 122 V N 0.042 119.911 119.914 -0.076 0.000 2.427 122 V HA -0.228 3.892 4.120 0.000 0.000 0.248 122 V C 2.124 178.102 176.094 -0.194 0.000 1.051 122 V CA 2.020 64.211 62.300 -0.183 0.000 1.048 122 V CB -0.643 30.987 31.823 -0.321 0.000 0.666 122 V HN 0.376 nan 8.190 nan 0.000 0.456 123 H N 1.897 120.827 119.070 -0.233 0.000 2.321 123 H HA -0.185 4.371 4.556 0.000 0.000 0.300 123 H C 2.428 177.731 175.328 -0.041 0.000 1.087 123 H CA 2.400 58.379 56.048 -0.116 0.000 1.319 123 H CB -0.065 29.791 29.762 0.156 0.000 1.379 123 H HN 0.514 nan 8.280 nan 0.000 0.501 124 R N -1.217 119.201 120.500 -0.138 0.000 2.161 124 R HA 0.041 4.381 4.340 0.000 0.000 0.213 124 R C 1.643 177.862 176.300 -0.134 0.000 1.055 124 R CA 1.365 57.356 56.100 -0.182 0.000 0.996 124 R CB -0.144 30.132 30.300 -0.040 0.000 0.901 124 R HN 0.268 nan 8.270 nan 0.000 0.456 125 M N -0.007 119.533 119.600 -0.100 0.000 2.486 125 M HA 0.123 4.603 4.480 0.000 0.000 0.264 125 M C 1.594 177.843 176.300 -0.085 0.000 1.125 125 M CA 1.317 56.572 55.300 -0.075 0.000 1.144 125 M CB 0.640 33.206 32.600 -0.056 0.000 1.353 125 M HN 0.078 nan 8.290 nan 0.000 0.466 126 Q N -1.603 118.124 119.800 -0.122 0.000 2.527 126 Q HA 0.303 4.643 4.340 0.000 0.000 0.252 126 Q C 1.846 177.766 176.000 -0.134 0.000 0.827 126 Q CA 0.659 56.391 55.803 -0.118 0.000 0.979 126 Q CB 0.369 29.030 28.738 -0.128 0.000 1.248 126 Q HN 0.387 nan 8.270 nan 0.000 0.578 127 L N 0.977 122.099 121.223 -0.168 0.000 2.249 127 L HA -0.013 4.327 4.340 0.000 0.000 0.207 127 L C 2.327 179.097 176.870 -0.166 0.000 1.090 127 L CA 1.316 56.080 54.840 -0.126 0.000 0.802 127 L CB -0.151 41.887 42.059 -0.036 0.000 0.947 127 L HN 0.142 nan 8.230 nan 0.000 0.453 128 S N -2.054 113.464 115.700 -0.304 0.000 2.406 128 S HA 0.059 4.529 4.470 0.000 0.000 0.224 128 S C 1.505 175.965 174.600 -0.234 0.000 1.030 128 S CA 0.550 58.555 58.200 -0.325 0.000 0.958 128 S CB 0.129 63.040 63.200 -0.483 0.000 0.811 128 S HN 0.247 nan 8.310 nan 0.000 0.489 129 S N 0.907 116.482 115.700 -0.207 0.000 4.089 129 S HA 0.344 4.814 4.470 0.000 0.000 0.191 129 S C 0.400 174.833 174.600 -0.278 0.000 0.964 129 S CA -0.381 57.663 58.200 -0.259 0.000 1.612 129 S CB -0.488 62.638 63.200 -0.122 0.000 0.736 129 S HN 0.543 nan 8.310 nan 0.000 0.773 130 H N 1.247 120.271 119.070 -0.076 0.000 2.592 130 H HA 0.436 4.992 4.556 0.000 0.000 0.291 130 H C 0.984 176.275 175.328 -0.063 0.000 1.052 130 H CA 0.114 56.125 56.048 -0.062 0.000 1.175 130 H CB -0.551 29.180 29.762 -0.052 0.000 1.378 130 H HN 0.391 nan 8.280 nan 0.000 0.576 131 G N -0.312 108.484 108.800 -0.006 0.000 2.504 131 G HA2 0.179 4.139 3.960 0.000 0.000 0.257 131 G HA3 0.179 4.139 3.960 0.000 0.000 0.257 131 G C 0.663 175.537 174.900 -0.043 0.000 1.451 131 G CA -0.570 44.512 45.100 -0.029 0.000 1.059 131 G HN 0.324 nan 8.290 nan 0.000 0.550 132 L N 0.550 121.736 121.223 -0.061 0.000 2.592 132 L HA 0.249 4.589 4.340 0.000 0.000 0.227 132 L C 2.082 178.900 176.870 -0.086 0.000 1.127 132 L CA 1.123 55.923 54.840 -0.067 0.000 0.884 132 L CB -0.256 41.760 42.059 -0.072 0.000 1.065 132 L HN 1.016 nan 8.230 nan 0.000 0.457 133 G N 0.364 109.110 108.800 -0.089 0.000 2.677 133 G HA2 -0.496 3.464 3.960 0.000 0.000 0.321 133 G HA3 -0.496 3.464 3.960 0.000 0.000 0.321 133 G C 1.146 175.965 174.900 -0.135 0.000 1.181 133 G CA 0.694 45.740 45.100 -0.089 0.000 0.965 133 G HN 0.392 nan 8.290 nan 0.000 0.548 134 A N 0.221 122.922 122.820 -0.199 0.000 1.972 134 A HA 0.294 4.614 4.320 0.000 0.000 0.219 134 A C 2.901 180.203 177.584 -0.469 0.000 1.169 134 A CA 2.583 54.338 52.037 -0.470 0.000 0.635 134 A CB -1.088 17.558 19.000 -0.591 0.000 0.810 134 A HN 2.053 nan 8.150 nan 0.000 0.446 135 G N -0.674 107.964 108.800 -0.269 0.000 2.422 135 G HA2 0.069 4.029 3.960 0.000 0.000 0.218 135 G HA3 0.069 4.029 3.960 0.000 0.000 0.218 135 G C 1.637 176.445 174.900 -0.154 0.000 1.140 135 G CA 1.177 46.164 45.100 -0.188 0.000 0.775 135 G HN 0.749 nan 8.290 nan 0.000 0.545 136 A N 1.033 123.763 122.820 -0.151 0.000 1.969 136 A HA 0.380 4.700 4.320 0.000 0.000 0.218 136 A C 2.740 180.235 177.584 -0.148 0.000 1.169 136 A CA 1.890 53.842 52.037 -0.141 0.000 0.635 136 A CB -0.542 18.372 19.000 -0.143 0.000 0.810 136 A HN 0.649 nan 8.150 nan 0.000 0.445 137 A N -0.002 122.733 122.820 -0.141 0.000 1.930 137 A HA 0.015 4.335 4.320 0.000 0.000 0.217 137 A C 2.098 179.680 177.584 -0.004 0.000 1.175 137 A CA 1.351 53.355 52.037 -0.055 0.000 0.627 137 A CB -0.546 18.476 19.000 0.035 0.000 0.815 137 A HN 0.482 nan 8.150 nan 0.000 0.443 138 L N -0.889 120.299 121.223 -0.058 0.000 2.093 138 L HA -0.149 4.191 4.340 0.000 0.000 0.208 138 L C 3.030 179.903 176.870 0.005 0.000 1.085 138 L CA 1.064 55.910 54.840 0.010 0.000 0.755 138 L CB -0.673 41.388 42.059 0.004 0.000 0.904 138 L HN 0.405 nan 8.230 nan 0.000 0.435 139 A N 0.106 122.899 122.820 -0.045 0.000 1.898 139 A HA -0.182 4.138 4.320 0.000 0.000 0.216 139 A C 2.206 179.760 177.584 -0.050 0.000 1.181 139 A CA 1.469 53.471 52.037 -0.059 0.000 0.620 139 A CB -0.522 18.424 19.000 -0.089 0.000 0.819 139 A HN 0.299 nan 8.150 nan 0.000 0.442 140 I N -0.289 120.241 120.570 -0.067 0.000 2.546 140 I HA -0.078 4.092 4.170 0.000 0.000 0.255 140 I C 2.325 178.480 176.117 0.063 0.000 1.163 140 I CA 1.288 62.552 61.300 -0.061 0.000 1.457 140 I CB -0.370 37.482 38.000 -0.247 0.000 1.092 140 I HN 0.198 nan 8.210 nan 0.000 0.434 141 S N 0.494 116.251 115.700 0.095 0.000 2.359 141 S HA -0.154 4.316 4.470 0.000 0.000 0.224 141 S C 2.013 176.682 174.600 0.115 0.000 1.035 141 S CA 1.463 59.748 58.200 0.142 0.000 1.018 141 S CB -0.944 62.335 63.200 0.132 0.000 0.876 141 S HN 0.674 nan 8.310 nan 0.000 0.448 142 G N 1.048 109.894 108.800 0.078 0.000 2.394 142 G HA2 -0.048 3.912 3.960 0.000 0.000 0.215 142 G HA3 -0.048 3.912 3.960 0.000 0.000 0.215 142 G C 1.348 176.289 174.900 0.069 0.000 1.165 142 G CA 0.411 45.552 45.100 0.068 0.000 0.784 142 G HN 0.479 nan 8.290 nan 0.000 0.535 143 I N 0.885 121.484 120.570 0.048 0.000 2.179 143 I HA -0.146 4.024 4.170 0.000 0.000 0.242 143 I C 2.407 178.582 176.117 0.096 0.000 1.088 143 I CA 1.625 62.949 61.300 0.040 0.000 1.357 143 I CB -0.238 37.765 38.000 0.006 0.000 1.051 143 I HN 0.141 nan 8.210 nan 0.000 0.409 144 D N 0.772 121.267 120.400 0.158 0.000 2.123 144 D HA -0.263 4.377 4.640 0.000 0.000 0.196 144 D C 2.293 178.797 176.300 0.341 0.000 0.992 144 D CA 1.333 55.496 54.000 0.272 0.000 0.833 144 D CB -0.008 41.016 40.800 0.373 0.000 0.954 144 D HN 0.192 nan 8.370 nan 0.000 0.455 145 M N -0.352 119.390 119.600 0.236 0.000 2.159 145 M HA -0.105 4.375 4.480 0.000 0.000 0.263 145 M C 1.966 178.388 176.300 0.204 0.000 1.063 145 M CA 1.640 57.065 55.300 0.209 0.000 1.110 145 M CB 0.020 32.698 32.600 0.131 0.000 1.374 145 M HN 0.139 nan 8.290 nan 0.000 0.411 146 A N 0.196 123.103 122.820 0.144 0.000 2.014 146 A HA -0.055 4.264 4.320 0.000 0.000 0.218 146 A C 1.952 179.580 177.584 0.072 0.000 1.163 146 A CA 1.001 53.093 52.037 0.091 0.000 0.652 146 A CB -0.751 18.263 19.000 0.023 0.000 0.808 146 A HN 0.569 nan 8.150 nan 0.000 0.449 147 L N -2.661 118.613 121.223 0.085 0.000 2.056 147 L HA -0.175 4.165 4.340 0.000 0.000 0.207 147 L C 2.479 179.336 176.870 -0.022 0.000 1.078 147 L CA 1.110 55.952 54.840 0.003 0.000 0.749 147 L CB -0.441 41.598 42.059 -0.033 0.000 0.901 147 L HN 0.597 nan 8.230 nan 0.000 0.433 148 W N 0.354 121.661 121.300 0.011 0.000 2.425 148 W HA -0.177 4.483 4.660 0.000 0.000 0.277 148 W C 2.284 178.792 176.519 -0.017 0.000 1.231 148 W CA 1.062 58.407 57.345 -0.001 0.000 1.248 148 W CB -0.232 29.232 29.460 0.007 0.000 1.117 148 W HN 0.208 nan 8.180 nan 0.000 0.568 149 D N 0.263 120.781 120.400 0.197 0.000 2.117 149 D HA -0.170 4.470 4.640 0.000 0.000 0.198 149 D C 1.906 178.242 176.300 0.060 0.000 0.982 149 D CA 1.450 55.518 54.000 0.113 0.000 0.828 149 D CB -0.260 40.613 40.800 0.121 0.000 0.967 149 D HN 0.079 nan 8.370 nan 0.000 0.464 150 I N 0.038 120.625 120.570 0.030 0.000 2.226 150 I HA -0.219 3.951 4.170 0.000 0.000 0.245 150 I C 2.560 178.662 176.117 -0.025 0.000 1.100 150 I CA 1.015 62.310 61.300 -0.009 0.000 1.374 150 I CB -0.127 37.851 38.000 -0.036 0.000 1.057 150 I HN -0.035 nan 8.210 nan 0.000 0.413 151 R N 0.302 120.773 120.500 -0.048 0.000 2.115 151 R HA -0.080 4.260 4.340 0.000 0.000 0.230 151 R C 2.374 178.656 176.300 -0.030 0.000 1.111 151 R CA 1.293 57.343 56.100 -0.083 0.000 0.976 151 R CB -0.621 29.553 30.300 -0.211 0.000 0.870 151 R HN 0.458 nan 8.270 nan 0.000 0.445 152 G N 1.208 110.017 108.800 0.015 0.000 2.403 152 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 152 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 152 G C 1.216 176.107 174.900 -0.014 0.000 1.154 152 G CA 0.405 45.507 45.100 0.003 0.000 0.784 152 G HN 0.221 nan 8.290 nan 0.000 0.538 153 K N 0.531 120.928 120.400 -0.005 0.000 2.057 153 K HA 0.111 4.431 4.320 0.000 0.000 0.206 153 K C 2.855 179.449 176.600 -0.010 0.000 1.050 153 K CA 0.978 57.263 56.287 -0.003 0.000 0.935 153 K CB -0.161 32.344 32.500 0.009 0.000 0.715 153 K HN 0.250 nan 8.250 nan 0.000 0.439 154 A N 1.034 123.843 122.820 -0.018 0.000 2.014 154 A HA -0.001 4.319 4.320 0.000 0.000 0.218 154 A C 2.156 179.726 177.584 -0.024 0.000 1.163 154 A CA 1.573 53.597 52.037 -0.023 0.000 0.652 154 A CB -0.357 18.622 19.000 -0.034 0.000 0.808 154 A HN 0.309 nan 8.150 nan 0.000 0.449 155 A N -1.099 121.705 122.820 -0.025 0.000 2.178 155 A HA 0.233 4.553 4.320 0.000 0.000 0.211 155 A C 0.946 178.518 177.584 -0.021 0.000 1.157 155 A CA 0.734 52.757 52.037 -0.024 0.000 0.780 155 A CB -0.439 18.547 19.000 -0.023 0.000 0.828 155 A HN 0.655 nan 8.150 nan 0.000 0.476 156 N N -1.242 117.446 118.700 -0.020 0.000 2.714 156 N HA -0.156 4.584 4.740 0.000 0.000 0.253 156 N C -0.534 174.956 175.510 -0.032 0.000 1.024 156 N CA 1.096 54.134 53.050 -0.019 0.000 0.726 156 N CB -1.361 37.119 38.487 -0.012 0.000 0.908 156 N HN 0.579 nan 8.380 nan 0.000 0.542 157 M N 0.156 119.727 119.600 -0.049 0.000 2.446 157 M HA 0.472 4.952 4.480 0.000 0.000 0.294 157 M C -2.346 173.875 176.300 -0.132 0.000 1.158 157 M CA -1.844 53.402 55.300 -0.091 0.000 0.899 157 M CB 2.628 35.179 32.600 -0.083 0.000 1.687 157 M HN -0.098 nan 8.290 nan 0.000 0.455 158 P HA 0.043 nan 4.420 nan 0.000 0.272 158 P C 0.340 177.422 177.300 -0.362 0.000 1.230 158 P CA -0.352 62.579 63.100 -0.281 0.000 0.788 158 P CB 0.926 32.409 31.700 -0.362 0.000 0.949 159 L N 2.552 123.511 121.223 -0.439 0.000 2.131 159 L HA -0.199 4.141 4.340 0.000 0.000 0.210 159 L C 2.624 179.475 176.870 -0.031 0.000 1.092 159 L CA 1.813 56.488 54.840 -0.274 0.000 0.759 159 L CB -1.623 40.170 42.059 -0.442 0.000 0.903 159 L HN 0.419 nan 8.230 nan 0.000 0.435 160 Y N -1.120 119.308 120.300 0.213 0.000 2.224 160 Y HA -0.213 4.337 4.550 0.000 0.000 0.289 160 Y C 2.344 178.295 175.900 0.084 0.000 1.146 160 Y CA 1.567 59.764 58.100 0.163 0.000 1.182 160 Y CB -1.110 37.453 38.460 0.172 0.000 0.983 160 Y HN 0.375 nan 8.280 nan 0.000 0.524 161 E N 0.618 120.621 120.200 -0.328 0.000 2.107 161 E HA -0.130 4.220 4.350 0.000 0.000 0.191 161 E C 2.171 178.745 176.600 -0.044 0.000 0.982 161 E CA 0.777 57.075 56.400 -0.170 0.000 0.809 161 E CB -0.201 29.305 29.700 -0.324 0.000 0.756 161 E HN 0.615 nan 8.360 nan 0.000 0.459 162 L N 0.603 121.805 121.223 -0.036 0.000 2.093 162 L HA -0.117 4.223 4.340 0.000 0.000 0.208 162 L C 2.057 179.013 176.870 0.144 0.000 1.085 162 L CA 0.949 55.833 54.840 0.073 0.000 0.755 162 L CB -0.020 42.121 42.059 0.137 0.000 0.904 162 L HN 0.318 nan 8.230 nan 0.000 0.435 163 L N -1.124 120.163 121.223 0.106 0.000 2.492 163 L HA 0.099 4.439 4.340 0.000 0.000 0.223 163 L C 1.388 178.296 176.870 0.062 0.000 1.132 163 L CA 0.716 55.605 54.840 0.081 0.000 0.850 163 L CB -0.125 41.937 42.059 0.006 0.000 0.966 163 L HN 0.487 nan 8.230 nan 0.000 0.454 164 G N -0.639 108.201 108.800 0.066 0.000 2.163 164 G HA2 -0.176 3.784 3.960 0.000 0.000 0.213 164 G HA3 -0.176 3.784 3.960 0.000 0.000 0.213 164 G C 0.421 175.356 174.900 0.059 0.000 0.991 164 G CA -0.280 44.852 45.100 0.053 0.000 0.653 164 G HN 0.482 nan 8.290 nan 0.000 0.518 165 G N -0.336 108.523 108.800 0.098 0.000 2.583 165 G HA2 0.862 4.822 3.960 0.000 0.000 0.280 165 G HA3 0.862 4.822 3.960 0.000 0.000 0.280 165 G C 0.240 175.258 174.900 0.198 0.000 1.376 165 G CA 0.626 45.790 45.100 0.107 0.000 1.043 165 G HN 1.676 nan 8.290 nan 0.000 0.538 166 S N -1.649 114.129 115.700 0.129 0.000 2.627 166 S HA 0.505 4.975 4.470 0.000 0.000 0.283 166 S C -0.632 173.823 174.600 -0.242 0.000 1.127 166 S CA -0.841 57.420 58.200 0.102 0.000 0.863 166 S CB 2.030 65.252 63.200 0.038 0.000 1.121 166 S HN 0.636 nan 8.310 nan 0.000 0.479 167 K N 1.660 121.769 120.400 -0.485 0.000 2.351 167 K HA 0.147 4.467 4.320 0.000 0.000 0.287 167 K C 0.032 176.436 176.600 -0.327 0.000 1.068 167 K CA -0.062 55.801 56.287 -0.708 0.000 0.998 167 K CB 0.015 32.184 32.500 -0.551 0.000 0.968 167 K HN 0.784 nan 8.250 nan 0.000 0.464 168 R N 2.738 123.061 120.500 -0.295 0.000 2.836 168 R HA 0.449 4.789 4.340 0.000 0.000 0.269 168 R C -0.905 175.301 176.300 -0.156 0.000 1.010 168 R CA -1.221 54.773 56.100 -0.176 0.000 0.930 168 R CB 0.900 31.119 30.300 -0.134 0.000 1.218 168 R HN 0.270 nan 8.270 nan 0.000 0.473 169 R N 1.727 122.163 120.500 -0.107 0.000 2.316 169 R HA 0.315 4.655 4.340 0.000 0.000 0.314 169 R C -0.325 175.936 176.300 -0.064 0.000 1.069 169 R CA -0.239 55.813 56.100 -0.081 0.000 0.959 169 R CB 0.049 30.316 30.300 -0.055 0.000 0.987 169 R HN 0.552 nan 8.270 nan 0.000 0.446 170 I N 5.641 126.178 120.570 -0.056 0.000 2.362 170 I HA 0.255 4.425 4.170 0.000 0.000 0.289 170 I C -2.023 174.134 176.117 0.067 0.000 0.994 170 I CA -2.441 58.849 61.300 -0.016 0.000 1.158 170 I CB 1.959 39.934 38.000 -0.042 0.000 1.315 170 I HN 0.188 nan 8.210 nan 0.000 0.451 171 P HA 0.146 nan 4.420 nan 0.000 0.266 171 P C -0.949 176.615 177.300 0.441 0.000 1.195 171 P CA -0.075 63.168 63.100 0.237 0.000 0.768 171 P CB 0.730 32.528 31.700 0.164 0.000 0.838 172 A N 2.917 126.008 122.820 0.451 0.000 2.454 172 A HA 0.746 5.066 4.320 0.000 0.000 0.302 172 A C -1.489 176.297 177.584 0.336 0.000 1.079 172 A CA -0.573 51.711 52.037 0.413 0.000 0.731 172 A CB 0.995 20.228 19.000 0.389 0.000 1.299 172 A HN 0.583 nan 8.150 nan 0.000 0.413 173 Y N -0.529 119.755 120.300 -0.028 0.000 2.509 173 Y HA 0.780 5.330 4.550 0.000 0.000 0.341 173 Y C 0.109 175.736 175.900 -0.456 0.000 1.038 173 Y CA -1.116 56.819 58.100 -0.275 0.000 1.089 173 Y CB 1.511 39.651 38.460 -0.534 0.000 1.241 173 Y HN 0.862 nan 8.280 nan 0.000 0.468 174 A N 2.343 124.770 122.820 -0.656 0.000 2.395 174 A HA 0.632 4.952 4.320 0.000 0.000 0.286 174 A C 0.394 177.678 177.584 -0.500 0.000 1.193 174 A CA 0.622 52.070 52.037 -0.981 0.000 0.852 174 A CB -0.929 17.241 19.000 -1.383 0.000 1.118 174 A HN 1.290 nan 8.150 nan 0.000 0.524 175 G N 0.935 109.437 108.800 -0.496 0.000 3.187 175 G HA2 0.764 4.724 3.960 0.000 0.000 0.175 175 G HA3 0.764 4.724 3.960 0.000 0.000 0.175 175 G C 0.567 175.327 174.900 -0.233 0.000 1.112 175 G CA 0.216 45.167 45.100 -0.249 0.000 0.821 175 G HN 2.175 nan 8.290 nan 0.000 0.636 176 G N -0.490 108.213 108.800 -0.162 0.000 2.562 176 G HA2 -0.116 3.844 3.960 0.000 0.000 0.250 176 G HA3 -0.116 3.844 3.960 0.000 0.000 0.250 176 G C 0.280 175.172 174.900 -0.013 0.000 1.269 176 G CA 0.051 45.097 45.100 -0.090 0.000 0.919 176 G HN 1.112 nan 8.290 nan 0.000 0.574 177 I N 2.286 122.875 120.570 0.032 0.000 2.571 177 I HA 0.537 4.707 4.170 0.000 0.000 0.282 177 I C 1.140 177.301 176.117 0.074 0.000 1.085 177 I CA 0.892 62.240 61.300 0.079 0.000 1.677 177 I CB -1.710 36.385 38.000 0.160 0.000 1.460 177 I HN 1.022 nan 8.210 nan 0.000 0.693 178 A N 2.458 125.285 122.820 0.012 0.000 2.532 178 A HA 0.778 5.098 4.320 0.000 0.000 0.290 178 A C 0.564 178.160 177.584 0.020 0.000 1.143 178 A CA -0.619 51.429 52.037 0.018 0.000 0.728 178 A CB 1.300 20.275 19.000 -0.041 0.000 1.317 178 A HN 0.397 nan 8.150 nan 0.000 0.414 179 L N -0.638 120.629 121.223 0.074 0.000 3.737 179 L HA -0.233 4.107 4.340 0.000 0.000 0.418 179 L C 1.101 177.979 176.870 0.014 0.000 1.216 179 L CA 0.179 55.061 54.840 0.071 0.000 0.915 179 L CB -1.879 40.226 42.059 0.076 0.000 1.834 179 L HN 1.124 nan 8.230 nan 0.000 0.943 180 G N -1.215 107.577 108.800 -0.013 0.000 2.486 180 G HA2 0.257 4.217 3.960 0.000 0.000 0.272 180 G HA3 0.257 4.217 3.960 0.000 0.000 0.272 180 G C -0.373 174.504 174.900 -0.039 0.000 1.426 180 G CA -0.492 44.525 45.100 -0.138 0.000 1.058 180 G HN 0.263 nan 8.290 nan 0.000 0.531 181 Y N 0.881 121.205 120.300 0.040 0.000 2.496 181 Y HA 0.345 4.895 4.550 0.000 0.000 0.334 181 Y C 1.019 176.937 175.900 0.030 0.000 1.080 181 Y CA -0.290 57.827 58.100 0.029 0.000 1.355 181 Y CB 0.252 38.724 38.460 0.020 0.000 1.193 181 Y HN 0.565 nan 8.280 nan 0.000 0.523 182 Q N 2.622 122.533 119.800 0.185 0.000 2.756 182 Q HA 0.459 4.799 4.340 0.000 0.000 0.295 182 Q C -3.308 172.733 176.000 0.068 0.000 0.903 182 Q CA -2.584 53.281 55.803 0.104 0.000 0.768 182 Q CB 1.434 30.223 28.738 0.085 0.000 1.472 182 Q HN 0.216 nan 8.270 nan 0.000 0.416 183 P HA -0.103 nan 4.420 nan 0.000 0.266 183 P C -0.070 177.222 177.300 -0.014 0.000 1.186 183 P CA 0.194 63.293 63.100 -0.002 0.000 0.767 183 P CB 0.567 32.260 31.700 -0.012 0.000 0.820 184 K N 3.211 123.568 120.400 -0.072 0.000 2.147 184 K HA -0.185 4.135 4.320 0.000 0.000 0.205 184 K C 1.249 177.784 176.600 -0.109 0.000 1.049 184 K CA 1.348 57.572 56.287 -0.105 0.000 0.936 184 K CB -0.291 32.064 32.500 -0.243 0.000 0.722 184 K HN 0.436 nan 8.250 nan 0.000 0.446 185 E N 1.466 121.564 120.200 -0.171 0.000 2.158 185 E HA -0.055 4.295 4.350 0.000 0.000 0.191 185 E C 1.713 178.348 176.600 0.059 0.000 0.982 185 E CA 1.034 57.436 56.400 0.004 0.000 0.823 185 E CB -0.212 29.468 29.700 -0.035 0.000 0.766 185 E HN 0.281 nan 8.360 nan 0.000 0.468 186 S N 1.499 117.212 115.700 0.023 0.000 2.406 186 S HA 0.009 4.479 4.470 0.000 0.000 0.228 186 S C 1.873 176.494 174.600 0.036 0.000 1.020 186 S CA 0.376 58.592 58.200 0.027 0.000 0.965 186 S CB -0.176 63.038 63.200 0.023 0.000 0.798 186 S HN 0.192 nan 8.310 nan 0.000 0.488 187 L N 1.625 122.881 121.223 0.055 0.000 2.093 187 L HA -0.000 4.340 4.340 0.000 0.000 0.208 187 L C 2.402 179.314 176.870 0.069 0.000 1.085 187 L CA 1.635 56.516 54.840 0.068 0.000 0.755 187 L CB -1.196 40.915 42.059 0.087 0.000 0.904 187 L HN 0.338 nan 8.230 nan 0.000 0.435 188 A N -0.474 122.411 122.820 0.109 0.000 1.968 188 A HA -0.193 4.127 4.320 0.000 0.000 0.217 188 A C 2.040 179.635 177.584 0.020 0.000 1.169 188 A CA 1.243 53.333 52.037 0.088 0.000 0.638 188 A CB -0.328 18.774 19.000 0.170 0.000 0.812 188 A HN 0.528 nan 8.150 nan 0.000 0.446 189 E N -0.630 119.579 120.200 0.014 0.000 2.106 189 E HA -0.185 4.165 4.350 0.000 0.000 0.192 189 E C 1.999 178.538 176.600 -0.103 0.000 0.984 189 E CA 1.094 57.476 56.400 -0.031 0.000 0.806 189 E CB -0.074 29.616 29.700 -0.017 0.000 0.750 189 E HN 0.785 nan 8.360 nan 0.000 0.458 190 E N 0.428 120.561 120.200 -0.113 0.000 2.106 190 E HA -0.171 4.179 4.350 0.000 0.000 0.192 190 E C 2.010 178.381 176.600 -0.382 0.000 0.984 190 E CA 0.818 57.067 56.400 -0.252 0.000 0.806 190 E CB 0.001 29.633 29.700 -0.113 0.000 0.750 190 E HN 0.210 nan 8.360 nan 0.000 0.458 191 A N 0.809 123.557 122.820 -0.121 0.000 1.902 191 A HA -0.239 4.081 4.320 0.000 0.000 0.217 191 A C 2.042 179.599 177.584 -0.045 0.000 1.181 191 A CA 1.562 53.592 52.037 -0.013 0.000 0.623 191 A CB -0.527 18.490 19.000 0.029 0.000 0.818 191 A HN 0.287 nan 8.150 nan 0.000 0.443 192 Q N -0.979 118.777 119.800 -0.073 0.000 2.226 192 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 192 Q C 2.034 177.993 176.000 -0.070 0.000 0.975 192 Q CA 1.409 57.182 55.803 -0.050 0.000 0.866 192 Q CB -0.089 28.622 28.738 -0.045 0.000 0.915 192 Q HN 0.832 nan 8.270 nan 0.000 0.440 193 E N -0.415 119.673 120.200 -0.186 0.000 2.150 193 E HA -0.181 4.169 4.350 0.000 0.000 0.193 193 E C 1.104 177.643 176.600 -0.101 0.000 0.985 193 E CA 0.794 57.070 56.400 -0.208 0.000 0.814 193 E CB 0.169 29.652 29.700 -0.361 0.000 0.752 193 E HN 0.409 nan 8.360 nan 0.000 0.466 194 Y N 0.089 120.423 120.300 0.057 0.000 2.337 194 Y HA -0.089 4.461 4.550 0.000 0.000 0.293 194 Y C 2.123 178.157 175.900 0.223 0.000 1.123 194 Y CA 0.265 58.449 58.100 0.140 0.000 1.201 194 Y CB -0.100 38.351 38.460 -0.015 0.000 1.011 194 Y HN 0.121 nan 8.280 nan 0.000 0.545 195 I N -0.214 120.504 120.570 0.245 0.000 2.315 195 I HA -0.190 3.980 4.170 0.000 0.000 0.248 195 I C 2.473 178.661 176.117 0.118 0.000 1.117 195 I CA 1.306 62.709 61.300 0.171 0.000 1.404 195 I CB -1.760 36.297 38.000 0.095 0.000 1.071 195 I HN 0.130 nan 8.210 nan 0.000 0.419 196 A N 0.969 123.841 122.820 0.087 0.000 1.972 196 A HA -0.165 4.155 4.320 0.000 0.000 0.219 196 A C 2.435 180.056 177.584 0.061 0.000 1.169 196 A CA 1.130 53.198 52.037 0.052 0.000 0.635 196 A CB -0.526 18.488 19.000 0.024 0.000 0.810 196 A HN 0.329 nan 8.150 nan 0.000 0.446 197 R N -1.852 118.717 120.500 0.114 0.000 2.189 197 R HA 0.084 4.424 4.340 0.000 0.000 0.218 197 R C 1.453 177.758 176.300 0.009 0.000 1.074 197 R CA 0.827 56.984 56.100 0.096 0.000 0.991 197 R CB -0.011 30.412 30.300 0.206 0.000 0.883 197 R HN 0.668 nan 8.270 nan 0.000 0.457 198 G N -1.084 107.731 108.800 0.024 0.000 2.738 198 G HA2 -0.196 3.764 3.960 0.000 0.000 0.195 198 G HA3 -0.196 3.764 3.960 0.000 0.000 0.195 198 G C -0.269 174.601 174.900 -0.050 0.000 1.001 198 G CA -0.720 44.345 45.100 -0.058 0.000 0.759 198 G HN 0.171 nan 8.290 nan 0.000 0.494 199 Y N 1.306 121.650 120.300 0.075 0.000 2.610 199 Y HA 0.378 4.928 4.550 0.000 0.000 0.332 199 Y C 1.621 177.554 175.900 0.055 0.000 1.201 199 Y CA 0.901 59.040 58.100 0.065 0.000 1.465 199 Y CB 0.862 39.355 38.460 0.056 0.000 1.283 199 Y HN 0.022 nan 8.280 nan 0.000 0.563 200 K N 1.720 122.246 120.400 0.209 0.000 2.358 200 K HA 0.438 4.758 4.320 0.000 0.000 0.197 200 K C -0.356 176.303 176.600 0.097 0.000 1.025 200 K CA 0.217 56.587 56.287 0.138 0.000 1.104 200 K CB 0.776 33.352 32.500 0.128 0.000 0.855 200 K HN 0.603 nan 8.250 nan 0.000 0.531 201 A N 0.596 123.466 122.820 0.084 0.000 2.572 201 A HA 0.737 5.057 4.320 0.000 0.000 0.295 201 A C -1.810 175.706 177.584 -0.113 0.000 1.072 201 A CA -0.895 51.082 52.037 -0.100 0.000 0.691 201 A CB 1.096 19.872 19.000 -0.374 0.000 1.291 201 A HN 0.083 nan 8.150 nan 0.000 0.404 202 L N -1.498 119.611 121.223 -0.190 0.000 2.469 202 L HA 0.794 5.134 4.340 0.000 0.000 0.256 202 L C -0.622 176.121 176.870 -0.213 0.000 1.006 202 L CA -0.793 53.950 54.840 -0.163 0.000 0.832 202 L CB 1.821 43.826 42.059 -0.089 0.000 1.421 202 L HN 0.640 nan 8.230 nan 0.000 0.410 203 K N 1.256 121.588 120.400 -0.114 0.000 2.394 203 K HA 0.682 5.002 4.320 0.000 0.000 0.260 203 K C -1.485 175.083 176.600 -0.053 0.000 0.967 203 K CA -0.621 55.590 56.287 -0.128 0.000 0.855 203 K CB 1.088 33.579 32.500 -0.016 0.000 1.101 203 K HN 0.597 nan 8.250 nan 0.000 0.433 204 L N 4.322 125.511 121.223 -0.057 0.000 2.305 204 L HA 0.344 4.684 4.340 0.000 0.000 0.281 204 L C 0.120 176.996 176.870 0.010 0.000 1.085 204 L CA -0.160 54.676 54.840 -0.006 0.000 0.813 204 L CB 1.007 43.070 42.059 0.006 0.000 1.157 204 L HN 0.487 nan 8.230 nan 0.000 0.436 205 R N 5.196 125.702 120.500 0.010 0.000 2.248 205 R HA 0.448 4.788 4.340 0.000 0.000 0.328 205 R C -0.152 176.241 176.300 0.156 0.000 1.067 205 R CA -0.209 55.883 56.100 -0.014 0.000 0.924 205 R CB -0.018 30.158 30.300 -0.206 0.000 1.013 205 R HN 0.689 nan 8.270 nan 0.000 0.454 206 I N -2.562 118.102 120.570 0.157 0.000 3.237 206 I HA 0.827 4.997 4.170 0.000 0.000 0.308 206 I C 0.809 176.985 176.117 0.099 0.000 1.093 206 I CA -0.728 60.693 61.300 0.202 0.000 1.001 206 I CB 2.225 40.287 38.000 0.105 0.000 1.245 206 I HN 0.563 nan 8.210 nan 0.000 0.485 207 G N 1.370 110.104 108.800 -0.110 0.000 2.260 207 G HA2 -0.227 3.733 3.960 0.000 0.000 0.179 207 G HA3 -0.227 3.733 3.960 0.000 0.000 0.179 207 G C 0.352 175.158 174.900 -0.156 0.000 1.002 207 G CA 0.367 45.248 45.100 -0.366 0.000 0.677 207 G HN 0.878 nan 8.290 nan 0.000 0.486 208 D N 0.867 121.065 120.400 -0.337 0.000 2.110 208 D HA 0.494 5.134 4.640 0.000 0.000 0.202 208 D C 1.192 177.395 176.300 -0.162 0.000 0.975 208 D CA 1.516 55.285 54.000 -0.384 0.000 0.839 208 D CB -0.280 39.992 40.800 -0.881 0.000 0.996 208 D HN 1.414 nan 8.370 nan 0.000 0.464 209 A N -0.809 121.933 122.820 -0.130 0.000 2.488 209 A HA 0.677 4.997 4.320 0.000 0.000 0.298 209 A C 0.667 178.264 177.584 0.022 0.000 1.044 209 A CA -0.167 51.851 52.037 -0.032 0.000 0.693 209 A CB 1.754 20.716 19.000 -0.064 0.000 1.272 209 A HN 0.183 nan 8.150 nan 0.000 0.402 210 A N 1.631 124.478 122.820 0.045 0.000 1.908 210 A HA -0.143 4.177 4.320 0.000 0.000 0.218 210 A C 2.068 179.656 177.584 0.007 0.000 1.181 210 A CA 2.070 54.122 52.037 0.025 0.000 0.627 210 A CB -0.401 18.573 19.000 -0.044 0.000 0.818 210 A HN 0.893 nan 8.150 nan 0.000 0.445 211 R N -0.342 120.155 120.500 -0.006 0.000 2.066 211 R HA -0.102 4.238 4.340 0.000 0.000 0.232 211 R C 2.177 178.474 176.300 -0.005 0.000 1.131 211 R CA 1.804 57.899 56.100 -0.009 0.000 0.955 211 R CB -0.431 29.860 30.300 -0.014 0.000 0.851 211 R HN 0.529 nan 8.270 nan 0.000 0.432 212 V N -0.034 119.871 119.914 -0.016 0.000 2.626 212 V HA -0.126 3.994 4.120 0.000 0.000 0.252 212 V C 1.076 177.169 176.094 -0.002 0.000 1.067 212 V CA 2.094 64.381 62.300 -0.022 0.000 1.081 212 V CB -0.443 31.349 31.823 -0.051 0.000 0.686 212 V HN 0.462 nan 8.190 nan 0.000 0.468 213 D N -0.535 119.875 120.400 0.016 0.000 2.367 213 D HA 0.070 4.710 4.640 0.000 0.000 0.207 213 D C 1.768 178.108 176.300 0.067 0.000 1.034 213 D CA 0.416 54.450 54.000 0.056 0.000 0.861 213 D CB -0.405 40.446 40.800 0.085 0.000 0.943 213 D HN 0.475 nan 8.370 nan 0.000 0.515 214 I N 0.676 121.274 120.570 0.047 0.000 2.252 214 I HA -0.173 3.997 4.170 0.000 0.000 0.245 214 I C 2.504 178.644 176.117 0.038 0.000 1.102 214 I CA 1.086 62.408 61.300 0.037 0.000 1.385 214 I CB -0.076 37.934 38.000 0.016 0.000 1.064 214 I HN 0.023 nan 8.210 nan 0.000 0.414 215 E N 0.856 121.074 120.200 0.030 0.000 2.077 215 E HA -0.233 4.117 4.350 0.000 0.000 0.193 215 E C 2.360 178.991 176.600 0.053 0.000 0.989 215 E CA 1.125 57.543 56.400 0.029 0.000 0.800 215 E CB 0.130 29.833 29.700 0.005 0.000 0.746 215 E HN 0.356 nan 8.360 nan 0.000 0.452 216 R N -0.293 120.240 120.500 0.055 0.000 2.066 216 R HA -0.078 4.262 4.340 0.000 0.000 0.232 216 R C 2.436 178.800 176.300 0.106 0.000 1.131 216 R CA 1.113 57.262 56.100 0.082 0.000 0.955 216 R CB -0.210 30.139 30.300 0.082 0.000 0.851 216 R HN 0.080 nan 8.270 nan 0.000 0.432 217 V N 0.717 120.678 119.914 0.079 0.000 2.427 217 V HA -0.221 3.899 4.120 0.000 0.000 0.248 217 V C 2.255 178.380 176.094 0.051 0.000 1.051 217 V CA 1.651 63.986 62.300 0.058 0.000 1.048 217 V CB -0.358 31.494 31.823 0.049 0.000 0.666 217 V HN 0.262 nan 8.190 nan 0.000 0.456 218 R N -1.250 119.286 120.500 0.061 0.000 2.092 218 R HA -0.142 4.198 4.340 0.000 0.000 0.231 218 R C 2.405 178.745 176.300 0.067 0.000 1.119 218 R CA 1.356 57.487 56.100 0.052 0.000 0.970 218 R CB -0.389 29.942 30.300 0.052 0.000 0.864 218 R HN 0.637 nan 8.270 nan 0.000 0.440 219 H N 0.016 119.089 119.070 0.006 0.000 2.389 219 H HA -0.056 4.500 4.556 0.000 0.000 0.299 219 H C 1.744 177.075 175.328 0.004 0.000 1.081 219 H CA 1.574 57.625 56.048 0.005 0.000 1.345 219 H CB 0.381 30.148 29.762 0.008 0.000 1.393 219 H HN 0.006 nan 8.280 nan 0.000 0.520 220 V N 1.456 121.361 119.914 -0.015 0.000 2.427 220 V HA -0.176 3.944 4.120 0.000 0.000 0.248 220 V C 2.817 178.861 176.094 -0.083 0.000 1.051 220 V CA 1.305 63.568 62.300 -0.062 0.000 1.048 220 V CB -0.489 31.341 31.823 0.013 0.000 0.666 220 V HN 0.324 nan 8.190 nan 0.000 0.456 221 R N 0.300 120.768 120.500 -0.054 0.000 2.096 221 R HA -0.153 4.187 4.340 0.000 0.000 0.235 221 R C 2.348 178.608 176.300 -0.066 0.000 1.127 221 R CA 1.556 57.626 56.100 -0.049 0.000 0.968 221 R CB -0.327 29.956 30.300 -0.028 0.000 0.861 221 R HN 0.471 nan 8.270 nan 0.000 0.440 222 K N 0.366 120.710 120.400 -0.093 0.000 2.155 222 K HA -0.067 4.253 4.320 0.000 0.000 0.203 222 K C 1.850 178.375 176.600 -0.125 0.000 1.052 222 K CA 1.161 57.390 56.287 -0.097 0.000 0.948 222 K CB 0.209 32.654 32.500 -0.092 0.000 0.728 222 K HN 0.148 nan 8.250 nan 0.000 0.448 223 V N -1.601 118.197 119.914 -0.194 0.000 3.506 223 V HA 0.073 4.193 4.120 0.000 0.000 0.263 223 V C 1.384 177.420 176.094 -0.098 0.000 1.203 223 V CA 0.712 62.909 62.300 -0.172 0.000 1.133 223 V CB -0.131 31.532 31.823 -0.268 0.000 0.802 223 V HN 0.138 nan 8.190 nan 0.000 0.459 224 L N 0.908 122.084 121.223 -0.079 0.000 2.609 224 L HA 0.631 4.971 4.340 0.000 0.000 0.230 224 L C 1.348 178.199 176.870 -0.032 0.000 1.087 224 L CA 0.591 55.405 54.840 -0.043 0.000 0.874 224 L CB -0.314 41.726 42.059 -0.032 0.000 1.114 224 L HN 0.619 nan 8.230 nan 0.000 0.488 225 G N 1.980 110.757 108.800 -0.038 0.000 2.760 225 G HA2 -0.272 3.688 3.960 0.000 0.000 0.246 225 G HA3 -0.272 3.688 3.960 0.000 0.000 0.246 225 G C -0.400 174.486 174.900 -0.023 0.000 1.359 225 G CA 0.011 45.094 45.100 -0.027 0.000 0.861 225 G HN 0.434 nan 8.290 nan 0.000 0.541 226 D N -0.489 119.901 120.400 -0.016 0.000 2.395 226 D HA 0.274 4.914 4.640 0.000 0.000 0.226 226 D C 1.256 177.551 176.300 -0.008 0.000 1.146 226 D CA 0.465 54.457 54.000 -0.014 0.000 0.830 226 D CB 0.556 41.349 40.800 -0.011 0.000 0.958 226 D HN 0.445 nan 8.370 nan 0.000 0.501 227 E N 0.028 120.226 120.200 -0.004 0.000 2.364 227 E HA 0.081 4.431 4.350 0.000 0.000 0.196 227 E C 0.223 176.829 176.600 0.009 0.000 0.990 227 E CA 0.163 56.566 56.400 0.005 0.000 0.886 227 E CB 0.981 30.686 29.700 0.008 0.000 0.866 227 E HN 0.188 nan 8.360 nan 0.000 0.493 228 V N 2.784 122.698 119.914 -0.001 0.000 2.432 228 V HA 0.073 4.193 4.120 0.000 0.000 0.275 228 V C 0.026 176.100 176.094 -0.033 0.000 1.043 228 V CA -0.736 61.562 62.300 -0.004 0.000 0.925 228 V CB 1.327 33.147 31.823 -0.006 0.000 0.985 228 V HN -0.059 nan 8.190 nan 0.000 0.466 229 D N 4.632 125.008 120.400 -0.041 0.000 2.348 229 D HA 0.199 4.839 4.640 0.000 0.000 0.259 229 D C -0.124 176.053 176.300 -0.205 0.000 1.296 229 D CA 0.146 54.086 54.000 -0.101 0.000 0.931 229 D CB 0.235 41.002 40.800 -0.054 0.000 1.067 229 D HN 0.427 nan 8.370 nan 0.000 0.503 230 I N 5.315 125.771 120.570 -0.190 0.000 2.301 230 I HA 0.151 4.321 4.170 0.000 0.000 0.292 230 I C 0.047 175.962 176.117 -0.337 0.000 1.046 230 I CA -0.535 60.634 61.300 -0.217 0.000 1.282 230 I CB 0.553 38.478 38.000 -0.124 0.000 1.409 230 I HN 0.161 nan 8.210 nan 0.000 0.484 231 L N 6.188 127.115 121.223 -0.494 0.000 2.344 231 L HA 0.629 4.969 4.340 0.000 0.000 0.272 231 L C 0.336 176.978 176.870 -0.381 0.000 1.035 231 L CA -0.573 53.829 54.840 -0.729 0.000 0.807 231 L CB 1.683 42.947 42.059 -1.325 0.000 1.237 231 L HN 0.544 nan 8.230 nan 0.000 0.442 232 T N -2.752 111.657 114.554 -0.242 0.000 2.893 232 T HA 0.546 4.896 4.350 0.000 0.000 0.291 232 T C -1.110 173.641 174.700 0.085 0.000 1.028 232 T CA -0.797 61.281 62.100 -0.038 0.000 0.995 232 T CB 2.380 71.257 68.868 0.015 0.000 1.051 232 T HN 0.471 nan 8.240 nan 0.000 0.470 233 D N 0.644 121.080 120.400 0.060 0.000 2.757 233 D HA 0.581 5.221 4.640 0.000 0.000 0.249 233 D C 0.258 176.538 176.300 -0.033 0.000 1.168 233 D CA -0.749 53.288 54.000 0.061 0.000 0.870 233 D CB 2.037 42.888 40.800 0.085 0.000 1.411 233 D HN 0.676 nan 8.370 nan 0.000 0.525 234 A N 3.285 126.035 122.820 -0.117 0.000 2.303 234 A HA 0.156 4.476 4.320 0.000 0.000 0.217 234 A C 0.722 178.173 177.584 -0.221 0.000 1.205 234 A CA 0.010 51.857 52.037 -0.317 0.000 0.875 234 A CB -0.518 18.093 19.000 -0.648 0.000 0.910 234 A HN 0.782 nan 8.150 nan 0.000 0.501 235 N N 0.309 118.943 118.700 -0.109 0.000 2.714 235 N HA -0.194 4.546 4.740 0.000 0.000 0.252 235 N C 0.325 175.802 175.510 -0.056 0.000 1.014 235 N CA 1.374 54.389 53.050 -0.059 0.000 0.735 235 N CB -1.838 36.629 38.487 -0.033 0.000 0.924 235 N HN 1.018 nan 8.380 nan 0.000 0.540 236 T N -6.080 108.430 114.554 -0.074 0.000 4.146 236 T HA -0.302 4.048 4.350 0.000 0.000 0.336 236 T C 0.590 175.278 174.700 -0.020 0.000 0.762 236 T CA 1.411 63.494 62.100 -0.028 0.000 1.914 236 T CB -1.749 67.143 68.868 0.039 0.000 1.897 236 T HN 0.884 nan 8.240 nan 0.000 0.862 237 A N -0.925 121.833 122.820 -0.102 0.000 2.382 237 A HA 0.536 4.856 4.320 0.000 0.000 0.228 237 A C 0.536 178.134 177.584 0.024 0.000 1.217 237 A CA -0.436 51.572 52.037 -0.049 0.000 0.923 237 A CB 0.410 19.370 19.000 -0.068 0.000 0.979 237 A HN 0.791 nan 8.150 nan 0.000 0.515 238 Y N 1.079 121.348 120.300 -0.051 0.000 2.301 238 Y HA 0.348 4.898 4.550 0.000 0.000 0.328 238 Y C 1.482 177.492 175.900 0.183 0.000 1.242 238 Y CA -0.070 58.016 58.100 -0.022 0.000 1.323 238 Y CB 1.156 39.496 38.460 -0.200 0.000 1.266 238 Y HN 0.285 nan 8.280 nan 0.000 0.527 239 T N -1.260 113.509 114.554 0.358 0.000 2.893 239 T HA 0.175 4.525 4.350 0.000 0.000 0.279 239 T C 0.653 175.532 174.700 0.298 0.000 0.991 239 T CA -0.887 61.378 62.100 0.275 0.000 0.950 239 T CB 1.120 70.054 68.868 0.109 0.000 1.223 239 T HN 0.681 nan 8.240 nan 0.000 0.585 240 M N 0.778 120.435 119.600 0.094 0.000 2.236 240 M HA 0.296 4.776 4.480 0.000 0.000 0.266 240 M C 2.259 178.558 176.300 -0.002 0.000 1.070 240 M CA 1.602 56.919 55.300 0.029 0.000 1.137 240 M CB -1.437 31.095 32.600 -0.114 0.000 1.378 240 M HN 0.847 nan 8.290 nan 0.000 0.426 241 A N -0.175 122.634 122.820 -0.018 0.000 1.933 241 A HA -0.163 4.157 4.320 0.000 0.000 0.218 241 A C 1.849 179.388 177.584 -0.076 0.000 1.175 241 A CA 2.038 54.051 52.037 -0.039 0.000 0.628 241 A CB -0.928 18.055 19.000 -0.028 0.000 0.814 241 A HN 0.529 nan 8.150 nan 0.000 0.444 242 D N 0.049 120.386 120.400 -0.105 0.000 2.117 242 D HA -0.010 4.630 4.640 0.000 0.000 0.198 242 D C 2.256 178.312 176.300 -0.407 0.000 0.982 242 D CA 1.424 55.268 54.000 -0.260 0.000 0.828 242 D CB -0.411 40.196 40.800 -0.321 0.000 0.967 242 D HN 0.416 nan 8.370 nan 0.000 0.464 243 A N 1.634 124.268 122.820 -0.310 0.000 1.902 243 A HA -0.193 4.127 4.320 0.000 0.000 0.217 243 A C 2.002 179.503 177.584 -0.138 0.000 1.181 243 A CA 1.459 53.346 52.037 -0.250 0.000 0.623 243 A CB -0.552 18.453 19.000 0.010 0.000 0.818 243 A HN 0.328 nan 8.150 nan 0.000 0.443 244 R N -1.153 119.295 120.500 -0.086 0.000 2.323 244 R HA 0.157 4.497 4.340 0.000 0.000 0.198 244 R C 1.820 178.081 176.300 -0.065 0.000 0.988 244 R CA 0.890 56.956 56.100 -0.056 0.000 1.041 244 R CB -0.170 30.109 30.300 -0.036 0.000 0.926 244 R HN 0.422 nan 8.270 nan 0.000 0.476 245 R N 0.152 120.592 120.500 -0.100 0.000 2.195 245 R HA 0.147 4.487 4.340 0.000 0.000 0.197 245 R C 1.483 177.729 176.300 -0.091 0.000 0.990 245 R CA 0.267 56.315 56.100 -0.087 0.000 1.048 245 R CB 0.567 30.811 30.300 -0.092 0.000 0.997 245 R HN 0.087 nan 8.270 nan 0.000 0.502 246 V N 0.840 120.668 119.914 -0.144 0.000 2.492 246 V HA -0.121 3.999 4.120 0.000 0.000 0.241 246 V C 2.094 178.157 176.094 -0.052 0.000 1.041 246 V CA 0.698 62.929 62.300 -0.114 0.000 1.057 246 V CB -0.144 31.547 31.823 -0.221 0.000 0.711 246 V HN 0.212 nan 8.190 nan 0.000 0.468 247 L N 0.533 121.722 121.223 -0.057 0.000 2.021 247 L HA -0.150 4.190 4.340 0.000 0.000 0.215 247 L C 0.142 177.013 176.870 0.001 0.000 1.074 247 L CA 2.649 57.483 54.840 -0.009 0.000 0.760 247 L CB -2.634 39.426 42.059 0.001 0.000 0.889 247 L HN 0.317 nan 8.230 nan 0.000 0.433 248 P HA -0.119 nan 4.420 nan 0.000 0.218 248 P C 2.008 179.308 177.300 0.001 0.000 1.148 248 P CA 1.401 64.500 63.100 -0.002 0.000 0.822 248 P CB -0.095 31.601 31.700 -0.008 0.000 0.784 249 V N -2.824 117.089 119.914 -0.001 0.000 2.719 249 V HA -0.114 4.006 4.120 0.000 0.000 0.252 249 V C 1.909 178.009 176.094 0.010 0.000 1.065 249 V CA 1.445 63.748 62.300 0.005 0.000 1.086 249 V CB -1.443 30.383 31.823 0.005 0.000 0.700 249 V HN -0.094 nan 8.190 nan 0.000 0.467 250 L N 1.160 122.391 121.223 0.014 0.000 2.141 250 L HA 0.169 4.509 4.340 0.000 0.000 0.209 250 L C 2.819 179.698 176.870 0.014 0.000 1.094 250 L CA 2.113 56.964 54.840 0.018 0.000 0.763 250 L CB -1.282 40.797 42.059 0.033 0.000 0.908 250 L HN 0.429 nan 8.230 nan 0.000 0.437 251 A N -1.086 121.744 122.820 0.016 0.000 1.898 251 A HA -0.218 4.102 4.320 0.000 0.000 0.216 251 A C 2.329 179.918 177.584 0.009 0.000 1.181 251 A CA 1.505 53.551 52.037 0.016 0.000 0.620 251 A CB -0.507 18.504 19.000 0.017 0.000 0.819 251 A HN 0.467 nan 8.150 nan 0.000 0.442 252 E N 0.182 120.387 120.200 0.007 0.000 2.085 252 E HA -0.202 4.148 4.350 0.000 0.000 0.194 252 E C 1.696 178.297 176.600 0.002 0.000 0.994 252 E CA 1.707 58.109 56.400 0.004 0.000 0.801 252 E CB -0.257 29.445 29.700 0.004 0.000 0.743 252 E HN 0.767 nan 8.360 nan 0.000 0.453 253 I N -1.478 119.092 120.570 0.000 0.000 3.684 253 I HA 0.070 4.240 4.170 0.000 0.000 0.304 253 I C 0.049 176.159 176.117 -0.013 0.000 1.278 253 I CA 0.129 61.425 61.300 -0.006 0.000 1.272 253 I CB -0.013 37.984 38.000 -0.006 0.000 1.029 253 I HN -0.004 nan 8.210 nan 0.000 0.458 254 Q N 0.940 120.736 119.800 -0.007 0.000 2.453 254 Q HA -0.175 4.165 4.340 0.000 0.000 0.330 254 Q C 0.301 176.286 176.000 -0.025 0.000 1.417 254 Q CA 0.319 56.117 55.803 -0.008 0.000 0.902 254 Q CB -1.580 27.154 28.738 -0.006 0.000 1.154 254 Q HN 0.792 nan 8.270 nan 0.000 0.395 255 A N -0.193 122.611 122.820 -0.028 0.000 2.445 255 A HA 0.512 4.832 4.320 0.000 0.000 0.242 255 A C 1.430 178.970 177.584 -0.074 0.000 1.075 255 A CA 0.359 52.356 52.037 -0.067 0.000 0.777 255 A CB 0.534 19.505 19.000 -0.048 0.000 1.013 255 A HN 0.612 nan 8.150 nan 0.000 0.493 256 G N 0.610 109.297 108.800 -0.189 0.000 2.402 256 G HA2 0.179 4.139 3.960 0.000 0.000 0.216 256 G HA3 0.179 4.139 3.960 0.000 0.000 0.216 256 G C 0.293 175.193 174.900 -0.000 0.000 1.162 256 G CA 1.317 46.302 45.100 -0.192 0.000 0.777 256 G HN 1.291 nan 8.290 nan 0.000 0.539 257 W N -2.602 118.695 121.300 -0.006 0.000 3.059 257 W HA 0.643 5.303 4.660 -0.000 0.000 0.329 257 W C -2.007 174.514 176.519 0.004 0.000 1.246 257 W CA -2.080 55.271 57.345 0.011 0.000 1.190 257 W CB 0.529 30.002 29.460 0.022 0.000 1.423 257 W HN 0.058 nan 8.180 nan 0.000 0.571 258 L N 2.759 124.208 121.223 0.377 0.000 2.277 258 L HA 0.490 4.830 4.340 0.000 0.000 0.284 258 L C -0.041 176.989 176.870 0.266 0.000 1.028 258 L CA -0.525 54.478 54.840 0.271 0.000 0.835 258 L CB 0.827 42.981 42.059 0.159 0.000 1.215 258 L HN 0.595 nan 8.230 nan 0.000 0.425 259 E N 4.325 124.708 120.200 0.305 0.000 2.249 259 E HA 0.152 4.502 4.350 0.000 0.000 0.280 259 E C -0.529 176.105 176.600 0.057 0.000 1.016 259 E CA -0.314 56.172 56.400 0.144 0.000 0.830 259 E CB 0.562 30.384 29.700 0.203 0.000 1.081 259 E HN 0.634 nan 8.360 nan 0.000 0.395 260 E N 3.317 123.552 120.200 0.057 0.000 2.202 260 E HA -0.174 4.176 4.350 0.000 0.000 0.169 260 E C -1.884 174.646 176.600 -0.115 0.000 1.536 260 E CA 0.007 56.443 56.400 0.061 0.000 0.664 260 E CB -0.281 29.437 29.700 0.030 0.000 1.064 260 E HN 0.519 nan 8.360 nan 0.000 0.327 261 P HA -0.050 nan 4.420 nan 0.000 0.222 261 P C 0.189 176.929 177.300 -0.933 0.000 1.153 261 P CA 1.231 63.895 63.100 -0.725 0.000 0.798 261 P CB 0.228 31.286 31.700 -1.071 0.000 0.796 262 F N -0.911 118.944 119.950 -0.159 0.000 2.640 262 F HA 0.657 5.184 4.527 0.000 0.000 0.324 262 F C 0.620 176.472 175.800 0.088 0.000 1.077 262 F CA -1.872 56.063 58.000 -0.109 0.000 0.965 262 F CB 0.366 39.185 39.000 -0.301 0.000 1.351 262 F HN -0.264 nan 8.300 nan 0.000 0.487 263 A N -0.008 122.987 122.820 0.291 0.000 2.555 263 A HA 0.087 4.407 4.320 0.000 0.000 0.233 263 A C 1.401 179.154 177.584 0.280 0.000 1.060 263 A CA 0.082 52.247 52.037 0.212 0.000 0.759 263 A CB -0.317 18.770 19.000 0.146 0.000 0.995 263 A HN 1.202 nan 8.150 nan 0.000 0.506 264 C N 0.832 120.196 119.300 0.107 0.000 2.411 264 C HA -0.123 4.337 4.460 0.000 0.000 0.279 264 C C 1.663 176.655 174.990 0.004 0.000 1.288 264 C CA 1.090 60.066 59.018 -0.070 0.000 1.764 264 C CB -1.576 25.907 27.740 -0.428 0.000 1.974 264 C HN 0.923 nan 8.230 nan 0.000 0.498 265 N N 0.175 118.917 118.700 0.071 0.000 2.280 265 N HA 0.054 4.794 4.740 0.000 0.000 0.192 265 N C 0.002 175.668 175.510 0.259 0.000 1.109 265 N CA 0.337 53.463 53.050 0.127 0.000 0.855 265 N CB -0.851 37.685 38.487 0.081 0.000 0.974 265 N HN 0.502 nan 8.380 nan 0.000 0.482 266 D N 0.952 121.512 120.400 0.266 0.000 2.600 266 D HA -0.015 4.625 4.640 0.000 0.000 0.226 266 D C 0.778 177.210 176.300 0.219 0.000 1.119 266 D CA -0.584 53.525 54.000 0.183 0.000 1.051 266 D CB -0.602 40.266 40.800 0.112 0.000 1.106 266 D HN 0.314 nan 8.370 nan 0.000 0.491 267 F N 0.935 120.959 119.950 0.123 0.000 2.171 267 F HA -0.065 4.462 4.527 0.000 0.000 0.300 267 F C 1.933 177.783 175.800 0.083 0.000 1.090 267 F CA 0.874 58.940 58.000 0.109 0.000 1.293 267 F CB -0.608 38.417 39.000 0.041 0.000 1.013 267 F HN 0.196 nan 8.300 nan 0.000 0.486 268 A N 0.277 122.497 122.820 -0.999 0.000 1.968 268 A HA -0.048 4.272 4.320 0.000 0.000 0.217 268 A C 2.313 179.652 177.584 -0.409 0.000 1.169 268 A CA 1.520 53.106 52.037 -0.752 0.000 0.638 268 A CB -1.092 17.342 19.000 -0.943 0.000 0.812 268 A HN 0.449 nan 8.150 nan 0.000 0.446 269 S N -1.450 113.961 115.700 -0.481 0.000 2.371 269 S HA -0.093 4.377 4.470 0.000 0.000 0.224 269 S C 1.759 176.099 174.600 -0.434 0.000 1.029 269 S CA 1.131 58.919 58.200 -0.686 0.000 0.978 269 S CB -0.549 61.812 63.200 -1.398 0.000 0.833 269 S HN 0.661 nan 8.310 nan 0.000 0.466 270 Y N 1.724 121.938 120.300 -0.144 0.000 2.207 270 Y HA -0.095 4.455 4.550 0.000 0.000 0.287 270 Y C 2.700 178.635 175.900 0.058 0.000 1.156 270 Y CA 1.310 59.467 58.100 0.096 0.000 1.182 270 Y CB -0.075 38.459 38.460 0.124 0.000 0.979 270 Y HN 0.096 nan 8.280 nan 0.000 0.521 271 R N 0.569 121.154 120.500 0.142 0.000 2.115 271 R HA -0.140 4.200 4.340 0.000 0.000 0.230 271 R C 1.596 177.924 176.300 0.047 0.000 1.111 271 R CA 1.329 57.485 56.100 0.094 0.000 0.976 271 R CB 0.011 30.353 30.300 0.071 0.000 0.870 271 R HN 0.298 nan 8.270 nan 0.000 0.445 272 E N 0.377 120.567 120.200 -0.016 0.000 2.158 272 E HA -0.095 4.255 4.350 0.000 0.000 0.191 272 E C 2.002 178.611 176.600 0.015 0.000 0.982 272 E CA 1.286 57.667 56.400 -0.031 0.000 0.823 272 E CB 0.008 29.644 29.700 -0.105 0.000 0.766 272 E HN 0.353 nan 8.360 nan 0.000 0.468 273 V N -0.794 119.157 119.914 0.062 0.000 2.809 273 V HA 0.051 4.171 4.120 0.000 0.000 0.256 273 V C 2.304 178.460 176.094 0.103 0.000 1.080 273 V CA 1.309 63.677 62.300 0.113 0.000 1.102 273 V CB -0.961 30.991 31.823 0.216 0.000 0.705 273 V HN 0.095 nan 8.190 nan 0.000 0.475 274 A N 0.645 123.530 122.820 0.109 0.000 2.067 274 A HA -0.108 4.212 4.320 0.000 0.000 0.219 274 A C 2.267 179.893 177.584 0.069 0.000 1.158 274 A CA 1.679 53.775 52.037 0.098 0.000 0.661 274 A CB -0.466 18.598 19.000 0.107 0.000 0.801 274 A HN 0.610 nan 8.150 nan 0.000 0.452 275 K N -0.502 119.930 120.400 0.054 0.000 2.366 275 K HA 0.116 4.436 4.320 0.000 0.000 0.198 275 K C 1.458 178.077 176.600 0.032 0.000 1.044 275 K CA 0.742 57.051 56.287 0.037 0.000 0.973 275 K CB -0.164 32.351 32.500 0.025 0.000 0.767 275 K HN 0.546 nan 8.250 nan 0.000 0.475 276 I N 0.045 120.637 120.570 0.036 0.000 2.162 276 I HA -0.135 4.035 4.170 0.000 0.000 0.238 276 I C 1.259 177.393 176.117 0.028 0.000 1.076 276 I CA 0.852 62.168 61.300 0.027 0.000 1.353 276 I CB 0.150 38.166 38.000 0.026 0.000 1.063 276 I HN 0.008 nan 8.210 nan 0.000 0.408 277 T N 0.553 115.130 114.554 0.038 0.000 3.032 277 T HA 0.353 4.703 4.350 0.000 0.000 0.312 277 T C -2.248 172.481 174.700 0.048 0.000 1.078 277 T CA -1.399 60.724 62.100 0.038 0.000 1.028 277 T CB 1.879 70.767 68.868 0.033 0.000 1.091 277 T HN -0.078 nan 8.240 nan 0.000 0.457 278 P HA 0.252 nan 4.420 nan 0.000 0.249 278 P C 1.222 178.552 177.300 0.050 0.000 1.229 278 P CA 0.128 63.258 63.100 0.049 0.000 0.788 278 P CB 0.213 31.937 31.700 0.040 0.000 1.072 279 L N -0.752 120.498 121.223 0.045 0.000 2.446 279 L HA 0.154 4.494 4.340 0.000 0.000 0.219 279 L C 0.998 177.900 176.870 0.053 0.000 1.116 279 L CA 0.296 55.161 54.840 0.042 0.000 0.844 279 L CB 0.313 42.391 42.059 0.031 0.000 0.970 279 L HN -0.156 nan 8.230 nan 0.000 0.457 280 V N 1.749 121.703 119.914 0.066 0.000 2.524 280 V HA 0.486 4.606 4.120 0.000 0.000 0.297 280 V C -2.377 173.788 176.094 0.119 0.000 1.035 280 V CA -1.726 60.628 62.300 0.089 0.000 0.867 280 V CB 2.230 34.098 31.823 0.075 0.000 1.004 280 V HN -0.112 nan 8.190 nan 0.000 0.426 281 P HA 0.383 nan 4.420 nan 0.000 0.276 281 P C -0.777 176.638 177.300 0.192 0.000 1.244 281 P CA -0.374 62.822 63.100 0.161 0.000 0.801 281 P CB 0.997 32.797 31.700 0.167 0.000 1.006 282 I N 0.499 121.171 120.570 0.169 0.000 2.396 282 I HA 0.445 4.615 4.170 0.000 0.000 0.292 282 I C 0.650 176.836 176.117 0.115 0.000 0.999 282 I CA -0.898 60.508 61.300 0.177 0.000 1.310 282 I CB 0.549 38.688 38.000 0.232 0.000 1.404 282 I HN 0.406 nan 8.210 nan 0.000 0.496 283 A N 5.081 127.927 122.820 0.044 0.000 2.355 283 A HA 0.945 5.264 4.320 0.000 0.000 0.317 283 A C -0.526 177.000 177.584 -0.097 0.000 1.094 283 A CA -0.401 51.541 52.037 -0.158 0.000 0.764 283 A CB 1.610 20.221 19.000 -0.649 0.000 1.230 283 A HN 0.938 nan 8.150 nan 0.000 0.448 284 A N 0.340 123.066 122.820 -0.156 0.000 2.612 284 A HA 0.860 5.180 4.320 0.000 0.000 0.293 284 A C 0.229 177.647 177.584 -0.277 0.000 1.075 284 A CA 0.147 52.051 52.037 -0.222 0.000 0.680 284 A CB 0.911 19.667 19.000 -0.406 0.000 1.279 284 A HN 2.457 nan 8.150 nan 0.000 0.411 285 G N -0.434 108.233 108.800 -0.222 0.000 3.609 285 G HA2 -0.052 3.908 3.960 0.000 0.000 0.219 285 G HA3 -0.052 3.908 3.960 0.000 0.000 0.219 285 G C 0.553 175.434 174.900 -0.032 0.000 0.951 285 G CA 0.687 45.722 45.100 -0.108 0.000 0.867 285 G HN 0.657 nan 8.290 nan 0.000 0.478 286 E N 0.954 121.066 120.200 -0.148 0.000 2.070 286 E HA -0.119 4.231 4.350 0.000 0.000 0.197 286 E C 0.844 177.263 176.600 -0.302 0.000 1.004 286 E CA 1.303 57.522 56.400 -0.302 0.000 0.805 286 E CB -0.081 29.280 29.700 -0.564 0.000 0.744 286 E HN 0.365 nan 8.360 nan 0.000 0.451 287 N N 0.714 119.210 118.700 -0.341 0.000 2.376 287 N HA 0.088 4.828 4.740 0.000 0.000 0.249 287 N C -1.010 173.758 175.510 -1.236 0.000 1.140 287 N CA 0.165 52.868 53.050 -0.578 0.000 0.870 287 N CB 0.373 38.668 38.487 -0.320 0.000 1.124 287 N HN 0.190 nan 8.380 nan 0.000 0.505 288 H N -0.427 117.985 119.070 -1.096 0.000 2.589 288 H HA 0.387 4.943 4.556 0.000 0.000 0.351 288 H C -0.998 173.863 175.328 -0.779 0.000 1.074 288 H CA -0.409 55.002 56.048 -1.062 0.000 1.203 288 H CB 0.824 29.878 29.762 -1.180 0.000 1.558 288 H HN 0.008 nan 8.280 nan 0.000 0.522 289 Y N 0.737 121.085 120.300 0.081 0.000 2.425 289 Y HA 0.443 4.993 4.550 0.000 0.000 0.344 289 Y C 0.253 176.313 175.900 0.266 0.000 0.969 289 Y CA -0.790 57.421 58.100 0.185 0.000 1.052 289 Y CB 1.808 40.326 38.460 0.097 0.000 1.215 289 Y HN 0.970 nan 8.280 nan 0.000 0.451 290 T N -1.019 113.821 114.554 0.477 0.000 0.541 290 T HA -0.225 4.125 4.350 0.000 0.000 0.774 290 T C 0.671 175.539 174.700 0.280 0.000 0.992 290 T CA 0.403 62.761 62.100 0.429 0.000 4.077 290 T CB -0.102 69.139 68.868 0.622 0.000 2.303 290 T HN 1.073 nan 8.240 nan 0.000 0.398 291 R N 0.807 121.298 120.500 -0.015 0.000 2.280 291 R HA 0.075 4.415 4.340 0.000 0.000 0.207 291 R C 1.619 177.803 176.300 -0.192 0.000 1.043 291 R CA 1.655 57.649 56.100 -0.177 0.000 1.006 291 R CB -0.442 29.611 30.300 -0.412 0.000 0.885 291 R HN 0.659 nan 8.270 nan 0.000 0.467 292 F N 1.784 121.802 119.950 0.114 0.000 2.367 292 F HA 0.123 4.650 4.527 0.000 0.000 0.298 292 F C 2.132 177.952 175.800 0.033 0.000 1.094 292 F CA 0.786 58.833 58.000 0.077 0.000 1.409 292 F CB -0.001 39.062 39.000 0.104 0.000 1.064 292 F HN 0.040 nan 8.300 nan 0.000 0.528 293 E N -0.680 119.627 120.200 0.179 0.000 2.122 293 E HA -0.078 4.272 4.350 0.000 0.000 0.190 293 E C 1.891 178.337 176.600 -0.256 0.000 0.977 293 E CA 0.700 57.091 56.400 -0.015 0.000 0.820 293 E CB -0.210 29.472 29.700 -0.031 0.000 0.770 293 E HN 0.329 nan 8.360 nan 0.000 0.462 294 F N 0.613 120.374 119.950 -0.314 0.000 2.234 294 F HA -0.029 4.498 4.527 0.000 0.000 0.299 294 F C 2.397 177.900 175.800 -0.496 0.000 1.087 294 F CA 1.120 58.702 58.000 -0.697 0.000 1.340 294 F CB -0.419 38.076 39.000 -0.842 0.000 1.031 294 F HN 0.073 nan 8.300 nan 0.000 0.500 295 G N -0.948 107.828 108.800 -0.040 0.000 2.422 295 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 295 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 295 G C 1.514 176.415 174.900 0.002 0.000 1.146 295 G CA 0.447 45.562 45.100 0.024 0.000 0.769 295 G HN 0.311 nan 8.290 nan 0.000 0.547 296 Q N -0.433 119.348 119.800 -0.031 0.000 2.167 296 Q HA -0.004 4.336 4.340 0.000 0.000 0.202 296 Q C 2.555 178.509 176.000 -0.076 0.000 0.970 296 Q CA 1.375 57.153 55.803 -0.041 0.000 0.855 296 Q CB -0.171 28.540 28.738 -0.046 0.000 0.911 296 Q HN 0.776 nan 8.270 nan 0.000 0.438 297 M N -1.368 118.129 119.600 -0.172 0.000 2.556 297 M HA 0.105 4.585 4.480 0.000 0.000 0.245 297 M C 1.499 177.818 176.300 0.032 0.000 1.128 297 M CA 0.556 55.755 55.300 -0.169 0.000 1.069 297 M CB 0.140 32.480 32.600 -0.433 0.000 1.469 297 M HN 0.118 nan 8.290 nan 0.000 0.494 298 L N 2.531 123.827 121.223 0.121 0.000 2.044 298 L HA -0.132 4.208 4.340 0.000 0.000 0.205 298 L C 1.952 178.829 176.870 0.011 0.000 1.075 298 L CA 2.202 57.152 54.840 0.183 0.000 0.747 298 L CB -0.444 41.693 42.059 0.129 0.000 0.903 298 L HN 0.562 nan 8.230 nan 0.000 0.435 299 D N -0.944 119.456 120.400 -0.000 0.000 2.340 299 D HA 0.023 4.663 4.640 0.000 0.000 0.220 299 D C 1.726 178.047 176.300 0.034 0.000 1.039 299 D CA 0.804 54.809 54.000 0.009 0.000 0.866 299 D CB -0.116 40.691 40.800 0.012 0.000 0.913 299 D HN 0.375 nan 8.370 nan 0.000 0.523 300 A N 0.696 123.539 122.820 0.038 0.000 1.970 300 A HA 0.378 4.698 4.320 0.000 0.000 0.216 300 A C 2.180 179.807 177.584 0.072 0.000 1.170 300 A CA 1.302 53.374 52.037 0.058 0.000 0.645 300 A CB -0.817 18.216 19.000 0.055 0.000 0.816 300 A HN 0.532 nan 8.150 nan 0.000 0.447 301 G N -1.897 106.948 108.800 0.076 0.000 2.189 301 G HA2 -0.181 3.779 3.960 0.000 0.000 0.267 301 G HA3 -0.181 3.779 3.960 0.000 0.000 0.267 301 G C 1.200 176.163 174.900 0.104 0.000 0.975 301 G CA 1.310 46.463 45.100 0.089 0.000 0.644 301 G HN 1.424 nan 8.290 nan 0.000 0.537 302 A N -0.770 122.116 122.820 0.110 0.000 1.898 302 A HA 0.548 4.868 4.320 0.000 0.000 0.214 302 A C 1.334 179.010 177.584 0.152 0.000 1.183 302 A CA 1.652 53.771 52.037 0.135 0.000 0.622 302 A CB 0.152 19.251 19.000 0.165 0.000 0.824 302 A HN 1.035 nan 8.150 nan 0.000 0.444 303 V N 1.574 121.571 119.914 0.138 0.000 2.385 303 V HA 0.185 4.305 4.120 0.000 0.000 0.269 303 V C 0.275 176.508 176.094 0.232 0.000 1.043 303 V CA -0.250 62.142 62.300 0.153 0.000 0.906 303 V CB 1.224 33.054 31.823 0.011 0.000 0.995 303 V HN 0.493 nan 8.190 nan 0.000 0.467 304 Q N 3.219 123.114 119.800 0.159 0.000 2.247 304 Q HA 0.276 4.616 4.340 0.000 0.000 0.211 304 Q C -0.369 175.651 176.000 0.032 0.000 0.861 304 Q CA 0.244 56.094 55.803 0.079 0.000 0.949 304 Q CB 1.646 30.422 28.738 0.064 0.000 1.115 304 Q HN 0.563 nan 8.270 nan 0.000 0.507 305 V N 1.241 121.213 119.914 0.096 0.000 2.447 305 V HA 0.299 4.419 4.120 0.000 0.000 0.292 305 V C -1.176 175.015 176.094 0.162 0.000 1.021 305 V CA -0.834 61.474 62.300 0.014 0.000 0.850 305 V CB 1.426 33.163 31.823 -0.143 0.000 1.005 305 V HN 0.150 nan 8.190 nan 0.000 0.426 306 W N 3.508 124.743 121.300 -0.108 0.000 2.390 306 W HA 0.620 5.280 4.660 -0.000 0.000 0.312 306 W C 0.361 176.854 176.519 -0.043 0.000 1.123 306 W CA -1.164 56.166 57.345 -0.025 0.000 1.202 306 W CB 1.044 30.534 29.460 0.049 0.000 1.251 306 W HN 0.514 nan 8.180 nan 0.000 0.511 307 Q N 4.590 124.501 119.800 0.185 0.000 2.943 307 Q HA 0.195 4.535 4.340 0.000 0.000 0.327 307 Q C -2.227 173.871 176.000 0.164 0.000 0.937 307 Q CA -1.707 54.161 55.803 0.109 0.000 0.914 307 Q CB 1.252 29.985 28.738 -0.008 0.000 1.339 307 Q HN 0.078 nan 8.270 nan 0.000 0.417 308 P HA -0.004 nan 4.420 nan 0.000 0.275 308 P C -0.633 176.723 177.300 0.093 0.000 1.228 308 P CA -0.048 63.108 63.100 0.094 0.000 0.786 308 P CB 1.113 32.678 31.700 -0.226 0.000 0.927 309 D N 2.173 122.638 120.400 0.108 0.000 2.233 309 D HA 0.151 4.791 4.640 0.000 0.000 0.240 309 D C 1.273 177.603 176.300 0.050 0.000 1.074 309 D CA -0.487 53.589 54.000 0.125 0.000 0.838 309 D CB 0.997 41.919 40.800 0.202 0.000 1.124 309 D HN 0.214 nan 8.370 nan 0.000 0.475 310 L N 2.170 123.389 121.223 -0.007 0.000 2.362 310 L HA -0.068 4.272 4.340 0.000 0.000 0.219 310 L C 1.815 178.702 176.870 0.029 0.000 1.134 310 L CA 0.498 55.298 54.840 -0.066 0.000 0.807 310 L CB -0.097 41.871 42.059 -0.151 0.000 0.927 310 L HN 0.246 nan 8.230 nan 0.000 0.447 311 S N -0.922 114.825 115.700 0.078 0.000 2.593 311 S HA 0.074 4.544 4.470 0.000 0.000 0.217 311 S C 1.523 176.213 174.600 0.150 0.000 0.966 311 S CA 0.295 58.563 58.200 0.114 0.000 0.914 311 S CB 0.237 63.514 63.200 0.129 0.000 0.776 311 S HN 0.383 nan 8.310 nan 0.000 0.523 312 K N 0.060 120.552 120.400 0.154 0.000 2.485 312 K HA 0.105 4.425 4.320 0.000 0.000 0.200 312 K C 2.070 178.871 176.600 0.335 0.000 1.344 312 K CA 0.875 57.299 56.287 0.229 0.000 0.948 312 K CB -0.262 32.363 32.500 0.209 0.000 1.454 312 K HN 0.479 nan 8.250 nan 0.000 0.502 313 C N 0.140 119.595 119.300 0.258 0.000 2.472 313 C HA 0.314 4.774 4.460 0.000 0.000 0.278 313 C C 1.487 176.676 174.990 0.332 0.000 1.447 313 C CA 0.465 59.659 59.018 0.294 0.000 1.773 313 C CB -0.778 27.048 27.740 0.145 0.000 1.793 313 C HN 0.661 nan 8.230 nan 0.000 0.544 314 G N -1.140 107.854 108.800 0.323 0.000 2.559 314 G HA2 0.466 4.426 3.960 0.000 0.000 0.202 314 G HA3 0.466 4.426 3.960 0.000 0.000 0.202 314 G C 0.664 175.849 174.900 0.475 0.000 0.992 314 G CA 0.410 45.843 45.100 0.555 0.000 0.764 314 G HN 2.195 nan 8.290 nan 0.000 0.525 315 G N -0.590 108.328 108.800 0.196 0.000 2.447 315 G HA2 0.043 4.003 3.960 0.000 0.000 0.220 315 G HA3 0.043 4.003 3.960 0.000 0.000 0.220 315 G C 0.783 175.623 174.900 -0.099 0.000 1.261 315 G CA -0.005 45.157 45.100 0.103 0.000 1.000 315 G HN 0.833 nan 8.290 nan 0.000 0.515 316 I N 0.738 121.211 120.570 -0.163 0.000 2.286 316 I HA -0.055 4.115 4.170 0.000 0.000 0.245 316 I C 3.062 178.950 176.117 -0.382 0.000 1.104 316 I CA 2.068 63.088 61.300 -0.466 0.000 1.397 316 I CB -0.628 36.889 38.000 -0.805 0.000 1.072 316 I HN 0.643 nan 8.210 nan 0.000 0.417 317 T N 0.059 114.572 114.554 -0.069 0.000 2.635 317 T HA -0.266 4.084 4.350 0.000 0.000 0.267 317 T C 1.842 176.404 174.700 -0.231 0.000 1.040 317 T CA 1.913 64.032 62.100 0.033 0.000 1.156 317 T CB -0.247 68.720 68.868 0.166 0.000 0.863 317 T HN 0.260 nan 8.240 nan 0.000 0.430 318 E N 0.532 120.524 120.200 -0.346 0.000 2.152 318 E HA 0.042 4.392 4.350 0.000 0.000 0.192 318 E C 2.293 178.713 176.600 -0.300 0.000 0.983 318 E CA 1.023 57.171 56.400 -0.420 0.000 0.818 318 E CB -0.785 28.705 29.700 -0.349 0.000 0.758 318 E HN 0.456 nan 8.360 nan 0.000 0.467 319 G N 0.871 109.479 108.800 -0.321 0.000 2.476 319 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 319 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 319 G C 1.604 176.417 174.900 -0.145 0.000 1.164 319 G CA 1.175 46.003 45.100 -0.452 0.000 0.768 319 G HN 0.318 nan 8.290 nan 0.000 0.560 320 I N 0.194 120.749 120.570 -0.025 0.000 2.163 320 I HA -0.185 3.985 4.170 0.000 0.000 0.243 320 I C 3.041 179.163 176.117 0.009 0.000 1.085 320 I CA 1.225 62.603 61.300 0.130 0.000 1.347 320 I CB -0.211 37.811 38.000 0.037 0.000 1.044 320 I HN 0.068 nan 8.210 nan 0.000 0.408 321 R N 0.471 120.912 120.500 -0.098 0.000 2.092 321 R HA -0.077 4.263 4.340 0.000 0.000 0.231 321 R C 2.356 178.589 176.300 -0.113 0.000 1.119 321 R CA 1.320 57.340 56.100 -0.133 0.000 0.970 321 R CB -0.387 29.770 30.300 -0.237 0.000 0.864 321 R HN 0.362 nan 8.270 nan 0.000 0.440 322 I N 0.643 121.122 120.570 -0.152 0.000 2.252 322 I HA -0.241 3.929 4.170 0.000 0.000 0.245 322 I C 2.581 178.720 176.117 0.038 0.000 1.102 322 I CA 1.290 62.505 61.300 -0.141 0.000 1.385 322 I CB -0.318 37.380 38.000 -0.503 0.000 1.064 322 I HN 0.157 nan 8.210 nan 0.000 0.414 323 A N 0.480 123.325 122.820 0.041 0.000 1.969 323 A HA -0.071 4.249 4.320 0.000 0.000 0.218 323 A C 2.494 180.071 177.584 -0.012 0.000 1.169 323 A CA 1.595 53.668 52.037 0.059 0.000 0.635 323 A CB -0.705 18.380 19.000 0.141 0.000 0.810 323 A HN 0.418 nan 8.150 nan 0.000 0.445 324 A N -0.513 122.301 122.820 -0.009 0.000 1.930 324 A HA -0.064 4.256 4.320 0.000 0.000 0.217 324 A C 2.233 179.808 177.584 -0.014 0.000 1.175 324 A CA 1.727 53.750 52.037 -0.024 0.000 0.627 324 A CB -0.505 18.482 19.000 -0.022 0.000 0.815 324 A HN 0.636 nan 8.150 nan 0.000 0.443 325 M N -0.229 119.374 119.600 0.006 0.000 2.117 325 M HA -0.086 4.394 4.480 0.000 0.000 0.262 325 M C 2.165 178.432 176.300 -0.054 0.000 1.065 325 M CA 1.759 57.078 55.300 0.032 0.000 1.114 325 M CB -0.199 32.459 32.600 0.098 0.000 1.361 325 M HN 0.364 nan 8.290 nan 0.000 0.408 326 A N -0.769 121.927 122.820 -0.207 0.000 1.969 326 A HA -0.141 4.179 4.320 0.000 0.000 0.218 326 A C 2.194 179.639 177.584 -0.231 0.000 1.169 326 A CA 1.920 53.664 52.037 -0.488 0.000 0.635 326 A CB -1.044 17.599 19.000 -0.594 0.000 0.810 326 A HN 0.622 nan 8.150 nan 0.000 0.445 327 S N -0.273 115.351 115.700 -0.127 0.000 2.368 327 S HA -0.054 4.416 4.470 0.000 0.000 0.225 327 S C 2.092 176.650 174.600 -0.070 0.000 1.030 327 S CA 1.514 59.657 58.200 -0.094 0.000 0.999 327 S CB -0.395 62.760 63.200 -0.076 0.000 0.844 327 S HN 0.800 nan 8.310 nan 0.000 0.459 328 A N -0.891 121.914 122.820 -0.025 0.000 2.066 328 A HA 0.125 4.445 4.320 0.000 0.000 0.218 328 A C 1.469 178.963 177.584 -0.150 0.000 1.157 328 A CA 0.868 52.874 52.037 -0.052 0.000 0.670 328 A CB -0.564 18.441 19.000 0.008 0.000 0.804 328 A HN 0.716 nan 8.150 nan 0.000 0.453 329 Y N -2.368 117.838 120.300 -0.156 0.000 2.485 329 Y HA 0.320 4.870 4.550 0.000 0.000 0.260 329 Y C 0.925 176.719 175.900 -0.177 0.000 1.173 329 Y CA -0.024 57.980 58.100 -0.161 0.000 1.252 329 Y CB 0.477 38.820 38.460 -0.194 0.000 1.123 329 Y HN 0.267 nan 8.280 nan 0.000 0.524 330 R N 0.669 121.121 120.500 -0.080 0.000 3.641 330 R HA -0.193 4.147 4.340 0.000 0.000 0.286 330 R C -1.109 175.115 176.300 -0.126 0.000 1.153 330 R CA 0.309 56.350 56.100 -0.099 0.000 0.775 330 R CB -2.298 27.953 30.300 -0.080 0.000 1.215 330 R HN 0.348 nan 8.270 nan 0.000 0.474 331 I N 2.168 122.607 120.570 -0.218 0.000 2.352 331 I HA 0.243 4.413 4.170 0.000 0.000 0.290 331 I C -1.606 174.366 176.117 -0.241 0.000 1.036 331 I CA -2.109 59.003 61.300 -0.314 0.000 1.336 331 I CB 1.004 38.575 38.000 -0.714 0.000 1.407 331 I HN -0.066 nan 8.210 nan 0.000 0.497 332 P HA 0.107 nan 4.420 nan 0.000 0.271 332 P C -0.653 176.625 177.300 -0.037 0.000 1.216 332 P CA -0.046 63.012 63.100 -0.069 0.000 0.771 332 P CB 0.922 32.616 31.700 -0.011 0.000 0.864 333 I N 3.987 124.556 120.570 -0.002 0.000 2.307 333 I HA 0.161 4.331 4.170 0.000 0.000 0.287 333 I C 0.566 176.755 176.117 0.120 0.000 1.054 333 I CA -0.037 61.309 61.300 0.077 0.000 1.218 333 I CB -0.245 37.815 38.000 0.100 0.000 1.398 333 I HN 0.208 nan 8.210 nan 0.000 0.475 334 N N 6.155 124.928 118.700 0.122 0.000 2.955 334 N HA 0.321 5.061 4.740 0.000 0.000 0.242 334 N C 0.199 175.845 175.510 0.226 0.000 1.123 334 N CA -0.218 52.963 53.050 0.218 0.000 0.949 334 N CB 1.718 40.327 38.487 0.203 0.000 1.214 334 N HN 0.600 nan 8.380 nan 0.000 0.504 335 A N 1.572 124.546 122.820 0.256 0.000 2.531 335 A HA -0.054 4.266 4.320 0.000 0.000 0.236 335 A C 0.299 178.009 177.584 0.211 0.000 1.062 335 A CA 0.106 52.284 52.037 0.234 0.000 0.760 335 A CB 0.220 19.384 19.000 0.272 0.000 0.995 335 A HN 0.639 nan 8.150 nan 0.000 0.501 336 H N 1.947 121.072 119.070 0.091 0.000 2.548 336 H HA 0.368 4.924 4.556 0.000 0.000 0.331 336 H C -0.502 174.856 175.328 0.050 0.000 1.093 336 H CA -0.041 56.043 56.048 0.059 0.000 1.367 336 H CB 0.815 30.607 29.762 0.049 0.000 1.455 336 H HN 0.591 nan 8.280 nan 0.000 0.519 337 S N 2.920 118.315 115.700 -0.509 0.000 2.541 337 S HA 0.231 4.701 4.470 0.000 0.000 0.283 337 S C 0.176 174.616 174.600 -0.268 0.000 1.196 337 S CA -0.722 57.329 58.200 -0.248 0.000 1.062 337 S CB 1.776 64.847 63.200 -0.215 0.000 1.009 337 S HN 0.634 nan 8.310 nan 0.000 0.502 338 S N 1.259 116.951 115.700 -0.014 0.000 2.337 338 S HA 0.542 5.012 4.470 0.000 0.000 0.258 338 S C 1.643 176.266 174.600 0.038 0.000 1.178 338 S CA -0.037 58.191 58.200 0.047 0.000 1.023 338 S CB -0.009 63.250 63.200 0.097 0.000 1.136 338 S HN 0.810 nan 8.310 nan 0.000 0.458 339 A N 0.675 123.472 122.820 -0.038 0.000 1.862 339 A HA 0.179 4.499 4.320 0.000 0.000 0.211 339 A C 1.337 178.864 177.584 -0.095 0.000 1.220 339 A CA 1.246 53.250 52.037 -0.055 0.000 0.616 339 A CB -1.393 17.445 19.000 -0.270 0.000 0.878 339 A HN 0.760 nan 8.150 nan 0.000 0.453 340 T N -3.324 111.114 114.554 -0.195 0.000 2.828 340 T HA 0.443 4.793 4.350 0.000 0.000 0.290 340 T C 1.199 175.699 174.700 -0.332 0.000 1.019 340 T CA 0.101 62.130 62.100 -0.118 0.000 1.031 340 T CB 1.368 70.266 68.868 0.050 0.000 1.001 340 T HN 0.421 nan 8.240 nan 0.000 0.531 341 G N 0.147 108.936 108.800 -0.018 0.000 2.598 341 G HA2 0.020 3.980 3.960 0.000 0.000 0.215 341 G HA3 0.020 3.980 3.960 0.000 0.000 0.215 341 G C 1.307 176.392 174.900 0.309 0.000 1.131 341 G CA 0.085 45.323 45.100 0.230 0.000 0.785 341 G HN 0.705 nan 8.290 nan 0.000 0.539 342 L N 0.414 121.846 121.223 0.348 0.000 1.994 342 L HA -0.126 4.214 4.340 0.000 0.000 0.208 342 L C 2.831 179.802 176.870 0.167 0.000 1.071 342 L CA 1.410 56.417 54.840 0.278 0.000 0.745 342 L CB -0.365 41.858 42.059 0.274 0.000 0.892 342 L HN 0.300 nan 8.230 nan 0.000 0.431 343 N N -0.330 118.405 118.700 0.059 0.000 2.120 343 N HA -0.232 4.508 4.740 0.000 0.000 0.188 343 N C 1.800 177.395 175.510 0.141 0.000 1.024 343 N CA 1.669 54.747 53.050 0.047 0.000 0.852 343 N CB -0.103 38.366 38.487 -0.030 0.000 1.003 343 N HN 0.515 nan 8.380 nan 0.000 0.424 344 H N 0.159 119.354 119.070 0.210 0.000 2.319 344 H HA -0.038 4.518 4.556 0.000 0.000 0.299 344 H C 2.242 177.633 175.328 0.106 0.000 1.092 344 H CA 1.398 57.580 56.048 0.224 0.000 1.302 344 H CB -0.052 29.887 29.762 0.295 0.000 1.373 344 H HN 0.384 nan 8.280 nan 0.000 0.497 345 A N 1.334 124.320 122.820 0.277 0.000 1.883 345 A HA -0.176 4.144 4.320 0.000 0.000 0.217 345 A C 2.573 180.334 177.584 0.295 0.000 1.186 345 A CA 1.584 53.763 52.037 0.236 0.000 0.624 345 A CB -1.063 18.113 19.000 0.293 0.000 0.822 345 A HN 0.483 nan 8.150 nan 0.000 0.444 346 A N -1.106 121.868 122.820 0.256 0.000 1.902 346 A HA -0.081 4.239 4.320 0.000 0.000 0.217 346 A C 2.310 180.020 177.584 0.209 0.000 1.181 346 A CA 2.317 54.484 52.037 0.217 0.000 0.623 346 A CB -1.263 17.811 19.000 0.122 0.000 0.818 346 A HN 0.446 nan 8.150 nan 0.000 0.443 347 T N 0.413 115.083 114.554 0.194 0.000 2.708 347 T HA -0.098 4.252 4.350 0.000 0.000 0.266 347 T C 1.793 176.606 174.700 0.188 0.000 1.037 347 T CA 1.621 63.865 62.100 0.241 0.000 1.146 347 T CB -0.428 68.639 68.868 0.332 0.000 0.865 347 T HN 0.440 nan 8.240 nan 0.000 0.435 348 I N 0.245 120.788 120.570 -0.044 0.000 2.252 348 I HA -0.170 4.000 4.170 0.000 0.000 0.245 348 I C 2.390 178.454 176.117 -0.088 0.000 1.102 348 I CA 1.449 62.611 61.300 -0.230 0.000 1.385 348 I CB -0.445 37.261 38.000 -0.488 0.000 1.064 348 I HN 0.312 nan 8.210 nan 0.000 0.414 349 H N -0.274 118.826 119.070 0.051 0.000 2.352 349 H HA -0.236 4.320 4.556 0.000 0.000 0.299 349 H C 2.031 177.426 175.328 0.112 0.000 1.097 349 H CA 2.395 58.516 56.048 0.123 0.000 1.311 349 H CB -0.159 29.689 29.762 0.143 0.000 1.377 349 H HN 0.319 nan 8.280 nan 0.000 0.504 350 F N 0.799 120.800 119.950 0.085 0.000 2.075 350 F HA -0.186 4.341 4.527 0.000 0.000 0.297 350 F C 1.842 177.637 175.800 -0.008 0.000 1.113 350 F CA 1.262 59.256 58.000 -0.010 0.000 1.218 350 F CB -0.227 38.747 39.000 -0.043 0.000 0.984 350 F HN 0.005 nan 8.300 nan 0.000 0.472 351 L N 0.149 121.299 121.223 -0.123 0.000 2.201 351 L HA -0.138 4.202 4.340 0.000 0.000 0.212 351 L C 2.735 179.489 176.870 -0.193 0.000 1.105 351 L CA 0.829 55.535 54.840 -0.223 0.000 0.775 351 L CB -1.091 40.960 42.059 -0.013 0.000 0.913 351 L HN 0.288 nan 8.230 nan 0.000 0.440 352 A N 0.029 122.770 122.820 -0.131 0.000 1.969 352 A HA -0.025 4.295 4.320 0.000 0.000 0.218 352 A C 2.375 179.899 177.584 -0.100 0.000 1.169 352 A CA 1.614 53.577 52.037 -0.124 0.000 0.635 352 A CB -0.379 18.534 19.000 -0.145 0.000 0.810 352 A HN 0.381 nan 8.150 nan 0.000 0.445 353 A N -1.383 121.376 122.820 -0.101 0.000 2.220 353 A HA 0.307 4.627 4.320 0.000 0.000 0.211 353 A C 0.987 178.453 177.584 -0.195 0.000 1.176 353 A CA 0.606 52.590 52.037 -0.090 0.000 0.834 353 A CB -0.271 18.716 19.000 -0.022 0.000 0.868 353 A HN 0.266 nan 8.150 nan 0.000 0.488 354 T N 1.047 115.392 114.554 -0.349 0.000 2.761 354 T HA 0.108 4.458 4.350 0.000 0.000 0.296 354 T C 1.092 175.647 174.700 -0.242 0.000 0.934 354 T CA -0.258 61.597 62.100 -0.409 0.000 1.091 354 T CB 1.384 69.795 68.868 -0.762 0.000 0.896 354 T HN 0.412 nan 8.240 nan 0.000 0.515 355 E N 3.570 123.664 120.200 -0.176 0.000 2.058 355 E HA -0.187 4.163 4.350 0.000 0.000 0.194 355 E C 1.204 177.732 176.600 -0.120 0.000 0.997 355 E CA 1.267 57.592 56.400 -0.124 0.000 0.801 355 E CB 0.009 29.649 29.700 -0.099 0.000 0.746 355 E HN 0.725 nan 8.360 nan 0.000 0.450 356 N N 0.275 118.898 118.700 -0.129 0.000 2.378 356 N HA 0.145 4.885 4.740 0.000 0.000 0.243 356 N C -0.508 174.940 175.510 -0.102 0.000 1.137 356 N CA 0.160 53.144 53.050 -0.110 0.000 0.862 356 N CB 0.218 38.639 38.487 -0.110 0.000 1.116 356 N HN 0.031 nan 8.380 nan 0.000 0.499 357 A N -0.360 122.389 122.820 -0.118 0.000 2.440 357 A HA 0.609 4.929 4.320 0.000 0.000 0.251 357 A C 1.003 178.554 177.584 -0.054 0.000 1.089 357 A CA 0.059 52.044 52.037 -0.086 0.000 0.779 357 A CB 0.288 19.216 19.000 -0.121 0.000 1.022 357 A HN 0.399 nan 8.150 nan 0.000 0.492 358 G N 0.468 109.270 108.800 0.002 0.000 2.766 358 G HA2 0.419 4.379 3.960 0.000 0.000 0.206 358 G HA3 0.419 4.379 3.960 0.000 0.000 0.206 358 G C -0.270 174.615 174.900 -0.025 0.000 2.072 358 G CA -0.139 44.938 45.100 -0.038 0.000 0.798 358 G HN 0.633 nan 8.290 nan 0.000 0.703 359 Y N -0.873 119.602 120.300 0.291 0.000 2.419 359 Y HA 0.549 5.099 4.550 0.000 0.000 0.328 359 Y C -0.646 175.459 175.900 0.341 0.000 1.162 359 Y CA -1.006 57.310 58.100 0.359 0.000 1.174 359 Y CB 2.108 40.919 38.460 0.585 0.000 1.228 359 Y HN 0.293 nan 8.280 nan 0.000 0.473 360 F N 2.424 122.551 119.950 0.295 0.000 2.408 360 F HA 0.295 4.822 4.527 0.000 0.000 0.344 360 F C 0.014 175.687 175.800 -0.212 0.000 1.112 360 F CA -0.689 57.338 58.000 0.045 0.000 1.096 360 F CB 0.741 39.706 39.000 -0.059 0.000 1.129 360 F HN 0.476 nan 8.300 nan 0.000 0.486 361 E N 5.371 124.903 120.200 -1.113 0.000 2.104 361 E HA 0.389 4.739 4.350 0.000 0.000 0.278 361 E C -0.991 174.526 176.600 -1.805 0.000 1.127 361 E CA -0.515 54.992 56.400 -1.489 0.000 0.897 361 E CB 0.568 29.763 29.700 -0.841 0.000 1.043 361 E HN 0.754 nan 8.360 nan 0.000 0.410 362 A N 4.694 126.701 122.820 -1.355 0.000 2.276 362 A HA 0.189 4.509 4.320 0.000 0.000 0.300 362 A C -0.254 177.001 177.584 -0.549 0.000 1.235 362 A CA -0.695 50.795 52.037 -0.910 0.000 0.867 362 A CB 0.614 19.487 19.000 -0.212 0.000 1.137 362 A HN 0.804 nan 8.150 nan 0.000 0.527 363 C N 4.179 123.255 119.300 -0.374 0.000 2.555 363 C HA 0.424 4.884 4.460 0.000 0.000 0.385 363 C C 1.340 176.296 174.990 -0.057 0.000 1.296 363 C CA 0.304 59.216 59.018 -0.178 0.000 1.757 363 C CB -1.271 26.429 27.740 -0.066 0.000 2.445 363 C HN 1.065 nan 8.230 nan 0.000 0.571 364 V N 3.830 123.638 119.914 -0.177 0.000 3.477 364 V HA 0.264 4.384 4.120 0.000 0.000 0.297 364 V C 0.844 176.865 176.094 -0.122 0.000 1.433 364 V CA 0.379 62.574 62.300 -0.174 0.000 1.052 364 V CB -0.943 30.587 31.823 -0.489 0.000 0.895 364 V HN 0.892 nan 8.190 nan 0.000 0.438 365 S N 0.586 116.201 115.700 -0.143 0.000 2.533 365 S HA 0.291 4.761 4.470 0.000 0.000 0.282 365 S C 0.562 174.977 174.600 -0.308 0.000 1.304 365 S CA -0.302 57.742 58.200 -0.261 0.000 1.063 365 S CB 1.264 64.358 63.200 -0.176 0.000 0.881 365 S HN 0.439 nan 8.310 nan 0.000 0.493 366 K N 1.291 121.396 120.400 -0.492 0.000 2.374 366 K HA 0.135 4.455 4.320 0.000 0.000 0.196 366 K C -0.348 176.113 176.600 -0.231 0.000 1.023 366 K CA 0.045 56.152 56.287 -0.299 0.000 1.103 366 K CB -0.089 32.300 32.500 -0.186 0.000 0.848 366 K HN 0.872 nan 8.250 nan 0.000 0.528 367 F N 0.778 120.765 119.950 0.061 0.000 2.752 367 F HA 0.320 4.847 4.527 0.000 0.000 0.332 367 F C -0.169 175.682 175.800 0.084 0.000 1.188 367 F CA -0.707 57.351 58.000 0.098 0.000 1.296 367 F CB -0.364 38.752 39.000 0.193 0.000 1.526 367 F HN -0.194 nan 8.300 nan 0.000 0.576 368 N N 2.737 121.461 118.700 0.041 0.000 2.653 368 N HA 0.177 4.917 4.740 0.000 0.000 0.261 368 N C -2.246 173.141 175.510 -0.204 0.000 1.216 368 N CA -1.391 51.652 53.050 -0.012 0.000 0.784 368 N CB 1.927 40.479 38.487 0.107 0.000 1.327 368 N HN -0.007 nan 8.380 nan 0.000 0.539 369 P HA 0.029 nan 4.420 nan 0.000 0.227 369 P C 0.975 177.938 177.300 -0.561 0.000 1.161 369 P CA 0.488 63.235 63.100 -0.589 0.000 0.788 369 P CB 0.058 31.228 31.700 -0.883 0.000 0.822 370 F N 0.977 120.720 119.950 -0.344 0.000 2.234 370 F HA -0.024 4.503 4.527 -0.000 0.000 0.299 370 F C 2.864 178.535 175.800 -0.215 0.000 1.087 370 F CA 0.981 58.798 58.000 -0.306 0.000 1.340 370 F CB -0.952 37.928 39.000 -0.200 0.000 1.031 370 F HN -0.141 nan 8.300 nan 0.000 0.500 371 R N 0.600 121.167 120.500 0.113 0.000 2.073 371 R HA -0.140 4.200 4.340 0.000 0.000 0.234 371 R C 0.833 177.165 176.300 0.053 0.000 1.134 371 R CA 1.978 58.216 56.100 0.230 0.000 0.952 371 R CB -0.334 30.141 30.300 0.292 0.000 0.850 371 R HN 0.151 nan 8.270 nan 0.000 0.433 372 D N 0.199 120.553 120.400 -0.077 0.000 2.342 372 D HA -0.023 4.617 4.640 0.000 0.000 0.221 372 D C 1.383 177.574 176.300 -0.182 0.000 1.101 372 D CA 0.019 53.952 54.000 -0.112 0.000 0.837 372 D CB 0.304 41.039 40.800 -0.108 0.000 0.938 372 D HN 0.302 nan 8.370 nan 0.000 0.508 373 M N 0.158 119.545 119.600 -0.355 0.000 2.144 373 M HA -0.156 4.324 4.480 0.000 0.000 0.260 373 M C -0.188 175.876 176.300 -0.393 0.000 1.067 373 M CA 1.722 56.733 55.300 -0.481 0.000 1.095 373 M CB 0.038 32.166 32.600 -0.786 0.000 1.365 373 M HN -0.034 nan 8.290 nan 0.000 0.406 374 F N -1.153 118.830 119.950 0.055 0.000 2.872 374 F HA 0.598 5.125 4.527 0.000 0.000 0.365 374 F C 0.232 176.047 175.800 0.025 0.000 1.296 374 F CA -0.694 57.320 58.000 0.023 0.000 1.199 374 F CB -0.013 38.985 39.000 -0.003 0.000 1.687 374 F HN 0.090 nan 8.300 nan 0.000 0.604 375 G N 1.692 110.579 108.800 0.145 0.000 2.545 375 G HA2 0.177 4.137 3.960 0.000 0.000 0.279 375 G HA3 0.177 4.137 3.960 0.000 0.000 0.279 375 G C 0.037 174.981 174.900 0.074 0.000 1.131 375 G CA 0.361 45.523 45.100 0.102 0.000 1.100 375 G HN 2.114 nan 8.290 nan 0.000 0.525 379 E N 3.112 123.326 120.200 0.022 0.000 2.290 379 E HA 0.445 4.795 4.350 0.000 0.000 0.274 379 E C -1.804 174.821 176.600 0.042 0.000 0.889 379 E CA -0.920 55.437 56.400 -0.071 0.000 0.760 379 E CB 2.626 32.279 29.700 -0.078 0.000 1.206 379 E HN 0.880 nan 8.360 nan 0.000 0.419 380 I N 4.013 124.590 120.570 0.013 0.000 2.371 380 I HA 0.371 4.541 4.170 0.000 0.000 0.290 380 I C 0.353 176.406 176.117 -0.106 0.000 1.028 380 I CA 0.117 61.380 61.300 -0.062 0.000 1.345 380 I CB 0.436 38.269 38.000 -0.279 0.000 1.407 380 I HN 0.683 nan 8.210 nan 0.000 0.501 381 G N 4.588 113.336 108.800 -0.087 0.000 2.588 381 G HA2 0.404 4.364 3.960 0.000 0.000 0.281 381 G HA3 0.404 4.364 3.960 0.000 0.000 0.281 381 G C 0.714 175.563 174.900 -0.085 0.000 1.236 381 G CA 0.080 45.138 45.100 -0.071 0.000 0.969 381 G HN 0.833 nan 8.290 nan 0.000 0.504 382 A N -0.552 122.235 122.820 -0.055 0.000 2.168 382 A HA 0.052 4.372 4.320 0.000 0.000 0.215 382 A C 1.747 179.311 177.584 -0.033 0.000 1.152 382 A CA 1.758 53.769 52.037 -0.044 0.000 0.716 382 A CB -0.255 18.729 19.000 -0.027 0.000 0.794 382 A HN 0.598 nan 8.150 nan 0.000 0.465 383 D N -1.616 118.765 120.400 -0.032 0.000 2.355 383 D HA 0.203 4.843 4.640 0.000 0.000 0.218 383 D C 1.180 177.475 176.300 -0.008 0.000 1.004 383 D CA 0.793 54.783 54.000 -0.016 0.000 0.880 383 D CB -0.722 40.070 40.800 -0.014 0.000 0.911 383 D HN 0.704 nan 8.370 nan 0.000 0.528 384 G N -0.784 107.988 108.800 -0.047 0.000 2.147 384 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 384 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 384 G C 0.222 175.113 174.900 -0.015 0.000 1.005 384 G CA 0.208 45.271 45.100 -0.061 0.000 0.713 384 G HN 0.502 nan 8.290 nan 0.000 0.515 385 C N -1.599 117.686 119.300 -0.024 0.000 2.967 385 C HA 0.955 5.415 4.460 0.000 0.000 0.372 385 C C 0.393 175.384 174.990 0.002 0.000 1.455 385 C CA -0.715 58.311 59.018 0.015 0.000 1.638 385 C CB 2.118 29.860 27.740 0.003 0.000 2.096 385 C HN 0.544 nan 8.230 nan 0.000 0.466 386 V N 0.587 120.496 119.914 -0.008 0.000 2.969 386 V HA 0.453 4.573 4.120 0.000 0.000 0.304 386 V C -1.092 174.935 176.094 -0.112 0.000 1.192 386 V CA -0.338 61.940 62.300 -0.035 0.000 0.962 386 V CB 2.128 33.928 31.823 -0.039 0.000 1.045 386 V HN 0.907 nan 8.190 nan 0.000 0.428 387 E N 4.733 124.863 120.200 -0.117 0.000 2.238 387 E HA 0.530 4.880 4.350 0.000 0.000 0.267 387 E C -2.645 173.832 176.600 -0.205 0.000 0.887 387 E CA -1.918 54.385 56.400 -0.162 0.000 0.769 387 E CB 2.734 32.364 29.700 -0.117 0.000 1.187 387 E HN 0.442 nan 8.360 nan 0.000 0.416 388 P HA 0.202 nan 4.420 nan 0.000 0.275 388 P C -2.664 174.533 177.300 -0.170 0.000 1.227 388 P CA -1.578 61.290 63.100 -0.388 0.000 0.781 388 P CB 0.057 31.439 31.700 -0.530 0.000 0.906 389 P HA 0.042 nan 4.420 nan 0.000 0.268 389 P C 0.032 177.495 177.300 0.273 0.000 1.205 389 P CA 0.480 63.648 63.100 0.114 0.000 0.771 389 P CB 0.182 31.984 31.700 0.171 0.000 0.858 390 D N 1.900 122.429 120.400 0.215 0.000 3.110 390 D HA 0.399 5.039 4.640 0.000 0.000 0.254 390 D C -0.642 175.748 176.300 0.150 0.000 1.283 390 D CA -0.050 54.094 54.000 0.241 0.000 0.944 390 D CB -0.521 40.392 40.800 0.188 0.000 1.066 390 D HN 0.287 nan 8.370 nan 0.000 0.496 391 A N 1.178 124.088 122.820 0.150 0.000 2.498 391 A HA 0.690 5.010 4.320 0.000 0.000 0.298 391 A C -2.703 174.913 177.584 0.054 0.000 1.075 391 A CA -1.582 50.507 52.037 0.087 0.000 0.714 391 A CB 1.377 20.429 19.000 0.086 0.000 1.299 391 A HN 0.034 nan 8.150 nan 0.000 0.407 392 P HA 0.299 nan 4.420 nan 0.000 0.263 392 P C 1.091 178.382 177.300 -0.015 0.000 1.175 392 P CA 2.312 65.404 63.100 -0.012 0.000 0.761 392 P CB 0.467 32.166 31.700 -0.002 0.000 0.794 393 G N 2.348 111.117 108.800 -0.051 0.000 2.531 393 G HA2 -0.316 3.644 3.960 0.000 0.000 0.274 393 G HA3 -0.316 3.644 3.960 0.000 0.000 0.274 393 G C 0.749 175.556 174.900 -0.155 0.000 1.159 393 G CA 0.166 45.234 45.100 -0.053 0.000 0.969 393 G HN 0.478 nan 8.290 nan 0.000 0.554 394 L N 2.135 123.324 121.223 -0.056 0.000 2.492 394 L HA 0.354 4.694 4.340 0.000 0.000 0.223 394 L C 2.414 179.395 176.870 0.184 0.000 1.132 394 L CA 1.097 55.928 54.840 -0.016 0.000 0.850 394 L CB -0.494 41.624 42.059 0.097 0.000 0.966 394 L HN 2.066 nan 8.230 nan 0.000 0.454 395 G N 1.003 109.880 108.800 0.128 0.000 2.143 395 G HA2 -0.287 3.673 3.960 0.000 0.000 0.248 395 G HA3 -0.287 3.673 3.960 0.000 0.000 0.248 395 G C -0.162 174.816 174.900 0.130 0.000 0.991 395 G CA -0.037 45.162 45.100 0.165 0.000 0.689 395 G HN 0.204 nan 8.290 nan 0.000 0.522 396 I N 0.259 120.880 120.570 0.086 0.000 2.433 396 I HA 0.577 4.747 4.170 0.000 0.000 0.292 396 I C -0.117 175.946 176.117 -0.090 0.000 1.001 396 I CA -1.212 60.104 61.300 0.027 0.000 1.119 396 I CB 1.958 39.989 38.000 0.051 0.000 1.289 396 I HN 0.087 nan 8.210 nan 0.000 0.438 397 E N 4.506 124.645 120.200 -0.102 0.000 2.174 397 E HA 0.482 4.832 4.350 0.000 0.000 0.282 397 E C -1.227 175.172 176.600 -0.335 0.000 0.992 397 E CA -0.231 56.077 56.400 -0.153 0.000 0.803 397 E CB 1.173 30.837 29.700 -0.061 0.000 1.090 397 E HN 0.274 nan 8.360 nan 0.000 0.396 398 V N 4.507 124.130 119.914 -0.485 0.000 2.328 398 V HA 0.194 4.314 4.120 0.000 0.000 0.278 398 V C -0.356 175.475 176.094 -0.438 0.000 1.021 398 V CA -0.865 60.995 62.300 -0.733 0.000 0.838 398 V CB 1.329 32.328 31.823 -1.372 0.000 0.999 398 V HN 0.604 nan 8.190 nan 0.000 0.447 399 D N 3.610 123.830 120.400 -0.299 0.000 2.280 399 D HA 0.202 4.842 4.640 0.000 0.000 0.243 399 D C 1.063 177.106 176.300 -0.429 0.000 1.129 399 D CA -0.178 53.681 54.000 -0.236 0.000 0.848 399 D CB 1.459 42.188 40.800 -0.118 0.000 1.107 399 D HN 0.589 nan 8.370 nan 0.000 0.471 400 E N 1.255 121.206 120.200 -0.415 0.000 2.482 400 E HA -0.082 4.268 4.350 0.000 0.000 0.196 400 E C 1.502 177.839 176.600 -0.438 0.000 1.047 400 E CA 0.243 56.248 56.400 -0.659 0.000 0.869 400 E CB 0.223 29.836 29.700 -0.146 0.000 0.836 400 E HN 0.475 nan 8.360 nan 0.000 0.520 401 S N 0.533 116.090 115.700 -0.239 0.000 2.481 401 S HA -0.028 4.442 4.470 0.000 0.000 0.231 401 S C 1.903 176.442 174.600 -0.101 0.000 0.996 401 S CA 0.276 58.409 58.200 -0.112 0.000 0.942 401 S CB -0.410 62.748 63.200 -0.071 0.000 0.768 401 S HN 0.200 nan 8.310 nan 0.000 0.520 402 I N 0.027 120.497 120.570 -0.166 0.000 2.761 402 I HA 0.018 4.188 4.170 0.000 0.000 0.261 402 I C 1.503 177.703 176.117 0.138 0.000 1.198 402 I CA 0.564 61.840 61.300 -0.041 0.000 1.482 402 I CB -0.479 37.550 38.000 0.048 0.000 1.100 402 I HN 0.152 nan 8.210 nan 0.000 0.445 403 F N 1.709 121.751 119.950 0.154 0.000 2.293 403 F HA -0.118 4.409 4.527 0.000 0.000 0.300 403 F C 2.377 178.248 175.800 0.118 0.000 1.086 403 F CA 0.811 58.928 58.000 0.194 0.000 1.375 403 F CB -1.024 38.086 39.000 0.182 0.000 1.045 403 F HN 0.162 nan 8.300 nan 0.000 0.516 404 E N 0.076 120.401 120.200 0.208 0.000 2.150 404 E HA -0.201 4.149 4.350 0.000 0.000 0.193 404 E C 2.042 178.637 176.600 -0.008 0.000 0.985 404 E CA 0.858 57.315 56.400 0.095 0.000 0.814 404 E CB -0.164 29.566 29.700 0.049 0.000 0.752 404 E HN 0.296 nan 8.360 nan 0.000 0.466 405 K N 0.310 120.618 120.400 -0.152 0.000 2.211 405 K HA -0.093 4.227 4.320 0.000 0.000 0.203 405 K C -0.283 175.993 176.600 -0.539 0.000 1.050 405 K CA 0.834 56.862 56.287 -0.432 0.000 0.945 405 K CB 0.223 32.301 32.500 -0.702 0.000 0.732 405 K HN 0.064 nan 8.250 nan 0.000 0.451 406 Y N 1.437 121.814 120.300 0.128 0.000 2.805 406 Y HA 0.351 4.901 4.550 0.000 0.000 0.339 406 Y C -2.430 173.574 175.900 0.173 0.000 1.012 406 Y CA -3.431 54.759 58.100 0.151 0.000 1.262 406 Y CB 0.679 39.236 38.460 0.162 0.000 1.100 406 Y HN 0.027 nan 8.280 nan 0.000 0.559 407 P HA 0.295 nan 4.420 nan 0.000 0.276 407 P C -0.304 177.094 177.300 0.163 0.000 1.252 407 P CA -0.415 62.786 63.100 0.167 0.000 0.802 407 P CB 1.294 33.060 31.700 0.110 0.000 1.035 408 A N 1.448 124.339 122.820 0.119 0.000 2.409 408 A HA 0.455 4.775 4.320 0.000 0.000 0.262 408 A C -0.123 177.505 177.584 0.074 0.000 1.113 408 A CA -0.229 51.864 52.037 0.093 0.000 0.790 408 A CB -0.285 18.754 19.000 0.065 0.000 1.046 408 A HN 0.338 nan 8.150 nan 0.000 0.496 409 V N 4.239 124.194 119.914 0.068 0.000 2.540 409 V HA 0.309 4.429 4.120 0.000 0.000 0.302 409 V C -0.052 176.061 176.094 0.031 0.000 1.035 409 V CA -0.927 61.402 62.300 0.048 0.000 0.873 409 V CB 1.638 33.490 31.823 0.049 0.000 0.992 409 V HN 1.061 nan 8.190 nan 0.000 0.428 410 D N 0.000 120.413 120.400 0.022 0.000 6.856 410 D HA 0.000 4.640 4.640 0.000 0.000 0.175 410 D CA 0.000 54.008 54.000 0.014 0.000 0.868 410 D CB 0.000 40.807 40.800 0.012 0.000 0.688 410 D HN 0.000 nan 8.370 nan 0.000 0.683