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 2dqk_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAQTNAPWGL ARISSTSPGT STYYYDESAG QGScVYVIDT GIEASHPEFE DATA SEQUENCE GRAQMVKTYY YSSRDGNGHG THCAGTVGSR TYGVAKKTQL FGVKVLDDNG DATA SEQUENCE SGQYSTIIAG MDFVASDKNN RNcPKGVVAS LSLGGGYSSS VNSAAARLQS DATA SEQUENCE SGVMVAVAAG NNNADARNYS PASEPSVcTV GASDRYDRRS SFSNYGSVLD DATA SEQUENCE IFGPGTDILS TWIGGSTRSI SGTSMATPHV AGLAAYLMTL GKTTAASAcR DATA SEQUENCE YIADTANKGD LSNIPFGTVN LLAYNNYQA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.207 177.584 -0.628 0.000 1.274 1 A CA 0.000 51.681 52.037 -0.593 0.000 0.836 1 A CB 0.000 18.400 19.000 -1.000 0.000 0.831 2 A N 0.630 123.221 122.820 -0.380 0.000 2.408 2 A HA 0.735 5.068 4.320 0.021 0.000 0.295 2 A C -0.818 176.690 177.584 -0.126 0.000 1.040 2 A CA -0.191 51.691 52.037 -0.258 0.000 0.707 2 A CB 1.429 20.345 19.000 -0.141 0.000 1.235 2 A HN 1.081 nan 8.150 nan 0.000 0.418 3 Q N 2.126 121.899 119.800 -0.046 0.000 2.347 3 Q HA 0.498 4.851 4.340 0.021 0.000 0.262 3 Q C -0.018 175.956 176.000 -0.044 0.000 0.980 3 Q CA -0.383 55.431 55.803 0.018 0.000 0.867 3 Q CB 0.902 29.712 28.738 0.120 0.000 1.242 3 Q HN 0.853 nan 8.270 nan 0.000 0.453 4 T N 1.199 115.724 114.554 -0.048 0.000 2.882 4 T HA 0.248 4.611 4.350 0.021 0.000 0.287 4 T C 0.244 174.930 174.700 -0.022 0.000 1.014 4 T CA -0.186 61.886 62.100 -0.046 0.000 1.049 4 T CB 0.380 69.229 68.868 -0.031 0.000 1.001 4 T HN 0.914 nan 8.240 nan 0.000 0.525 5 N N -0.232 118.463 118.700 -0.008 0.000 2.727 5 N HA -0.148 4.605 4.740 0.021 0.000 0.249 5 N C 0.045 175.561 175.510 0.011 0.000 1.048 5 N CA 0.152 53.207 53.050 0.010 0.000 0.714 5 N CB -1.267 37.226 38.487 0.009 0.000 0.959 5 N HN 1.036 nan 8.380 nan 0.000 0.544 6 A N 0.322 123.148 122.820 0.010 0.000 2.332 6 A HA 0.520 4.853 4.320 0.021 0.000 0.258 6 A C -1.769 175.830 177.584 0.025 0.000 1.087 6 A CA -0.919 51.119 52.037 0.002 0.000 0.802 6 A CB 0.251 19.262 19.000 0.019 0.000 1.042 6 A HN 0.025 nan 8.150 nan 0.000 0.489 7 P HA -0.089 nan 4.420 nan 0.000 0.265 7 P C 1.038 178.337 177.300 -0.001 0.000 1.187 7 P CA -0.047 63.071 63.100 0.030 0.000 0.766 7 P CB 0.256 31.953 31.700 -0.005 0.000 0.820 8 W N 3.098 124.395 121.300 -0.005 0.000 2.325 8 W HA -0.156 4.513 4.660 0.015 0.000 0.299 8 W C 1.269 177.763 176.519 -0.041 0.000 1.215 8 W CA 1.488 58.814 57.345 -0.032 0.000 1.244 8 W CB -1.908 27.517 29.460 -0.058 0.000 1.140 8 W HN 0.404 nan 8.180 nan 0.000 0.523 9 G N 2.078 110.260 108.800 -1.030 0.000 2.422 9 G HA2 -0.199 3.774 3.960 0.021 0.000 0.218 9 G HA3 -0.199 3.774 3.960 0.021 0.000 0.218 9 G C 1.841 176.466 174.900 -0.458 0.000 1.146 9 G CA 1.382 45.816 45.100 -1.110 0.000 0.769 9 G HN 0.303 nan 8.290 nan 0.000 0.547 10 L N 0.584 121.588 121.223 -0.364 0.000 2.027 10 L HA -0.047 4.305 4.340 0.021 0.000 0.206 10 L C 3.428 180.094 176.870 -0.341 0.000 1.074 10 L CA 1.046 55.539 54.840 -0.579 0.000 0.745 10 L CB -0.572 41.008 42.059 -0.798 0.000 0.898 10 L HN 0.305 nan 8.230 nan 0.000 0.433 11 A N 0.260 123.026 122.820 -0.090 0.000 1.908 11 A HA -0.272 4.061 4.320 0.021 0.000 0.218 11 A C 2.357 180.036 177.584 0.159 0.000 1.181 11 A CA 1.960 54.061 52.037 0.106 0.000 0.627 11 A CB -0.520 18.553 19.000 0.121 0.000 0.818 11 A HN 0.268 nan 8.150 nan 0.000 0.445 12 R N 0.719 121.288 120.500 0.115 0.000 2.081 12 R HA -0.112 4.241 4.340 0.021 0.000 0.235 12 R C 1.851 178.246 176.300 0.158 0.000 1.131 12 R CA 1.904 58.100 56.100 0.160 0.000 0.960 12 R CB -0.873 29.552 30.300 0.208 0.000 0.856 12 R HN 0.743 nan 8.270 nan 0.000 0.436 13 I N -1.270 119.360 120.570 0.099 0.000 3.176 13 I HA 0.042 4.225 4.170 0.021 0.000 0.275 13 I C 0.778 177.110 176.117 0.359 0.000 1.298 13 I CA 1.238 62.648 61.300 0.182 0.000 1.445 13 I CB -0.066 37.970 38.000 0.060 0.000 1.075 13 I HN 0.118 nan 8.210 nan 0.000 0.482 14 S N -1.039 114.903 115.700 0.404 0.000 2.664 14 S HA 0.344 4.827 4.470 0.021 0.000 0.245 14 S C 0.358 175.313 174.600 0.592 0.000 1.019 14 S CA -0.430 58.079 58.200 0.516 0.000 0.996 14 S CB -0.045 63.490 63.200 0.559 0.000 0.878 14 S HN 0.393 nan 8.310 nan 0.000 0.493 15 S N 0.831 116.818 115.700 0.479 0.000 2.569 15 S HA 0.546 5.029 4.470 0.021 0.000 0.280 15 S C 0.787 175.365 174.600 -0.038 0.000 1.111 15 S CA -0.010 58.358 58.200 0.280 0.000 0.887 15 S CB 1.636 64.972 63.200 0.228 0.000 1.095 15 S HN 0.416 nan 8.310 nan 0.000 0.476 16 T N -0.094 114.382 114.554 -0.131 0.000 3.100 16 T HA 0.270 4.633 4.350 0.021 0.000 0.253 16 T C 0.573 175.195 174.700 -0.130 0.000 1.118 16 T CA 0.406 62.334 62.100 -0.287 0.000 1.058 16 T CB -0.438 68.298 68.868 -0.219 0.000 0.953 16 T HN 0.723 nan 8.240 nan 0.000 0.515 17 S N 0.933 116.610 115.700 -0.039 0.000 2.569 17 S HA 0.727 5.210 4.470 0.021 0.000 0.280 17 S C -3.296 171.319 174.600 0.025 0.000 1.111 17 S CA -1.687 56.507 58.200 -0.010 0.000 0.887 17 S CB 2.329 65.530 63.200 0.002 0.000 1.095 17 S HN 0.040 nan 8.310 nan 0.000 0.476 18 P HA 0.467 nan 4.420 nan 0.000 0.274 18 P C 0.955 178.258 177.300 0.005 0.000 1.256 18 P CA 0.662 63.767 63.100 0.008 0.000 0.795 18 P CB 0.209 31.885 31.700 -0.041 0.000 1.038 19 G N -1.118 107.670 108.800 -0.021 0.000 2.175 19 G HA2 -0.198 3.775 3.960 0.021 0.000 0.244 19 G HA3 -0.198 3.775 3.960 0.021 0.000 0.244 19 G C 0.360 175.281 174.900 0.037 0.000 0.982 19 G CA 0.461 45.551 45.100 -0.016 0.000 0.641 19 G HN 0.936 nan 8.290 nan 0.000 0.527 20 T N -1.547 113.055 114.554 0.080 0.000 2.847 20 T HA 0.675 5.038 4.350 0.021 0.000 0.279 20 T C 1.269 176.031 174.700 0.103 0.000 0.984 20 T CA 0.779 62.944 62.100 0.108 0.000 0.988 20 T CB 1.758 70.725 68.868 0.165 0.000 1.040 20 T HN 1.189 nan 8.240 nan 0.000 0.528 21 S N -1.424 114.327 115.700 0.083 0.000 2.733 21 S HA 0.260 4.742 4.470 0.021 0.000 0.247 21 S C 0.267 174.877 174.600 0.018 0.000 1.043 21 S CA -0.562 57.675 58.200 0.061 0.000 1.066 21 S CB 0.009 63.238 63.200 0.048 0.000 1.045 21 S HN 0.746 nan 8.310 nan 0.000 0.586 22 T N 2.966 117.500 114.554 -0.033 0.000 2.794 22 T HA 0.420 4.783 4.350 0.021 0.000 0.280 22 T C -1.568 172.988 174.700 -0.240 0.000 0.987 22 T CA -0.266 61.703 62.100 -0.219 0.000 0.993 22 T CB 0.862 69.454 68.868 -0.461 0.000 0.939 22 T HN 0.306 nan 8.240 nan 0.000 0.449 23 Y N 4.306 124.433 120.300 -0.289 0.000 2.404 23 Y HA 0.436 4.997 4.550 0.019 0.000 0.344 23 Y C -1.377 174.437 175.900 -0.143 0.000 0.970 23 Y CA -2.187 55.823 58.100 -0.150 0.000 1.180 23 Y CB -0.153 38.257 38.460 -0.085 0.000 1.138 23 Y HN 0.548 nan 8.280 nan 0.000 0.510 24 Y N 7.462 127.753 120.300 -0.015 0.000 2.320 24 Y HA 0.477 5.042 4.550 0.024 0.000 0.334 24 Y C -0.732 174.731 175.900 -0.727 0.000 1.055 24 Y CA -0.597 57.320 58.100 -0.306 0.000 1.143 24 Y CB 0.768 39.243 38.460 0.024 0.000 1.193 24 Y HN 0.547 nan 8.280 nan 0.000 0.477 25 Y N -1.123 118.492 120.300 -1.141 0.000 2.624 25 Y HA 0.451 5.012 4.550 0.019 0.000 0.334 25 Y C -1.586 173.827 175.900 -0.811 0.000 1.155 25 Y CA -2.143 55.322 58.100 -1.059 0.000 1.046 25 Y CB 0.863 38.736 38.460 -0.978 0.000 1.316 25 Y HN 0.532 nan 8.280 nan 0.000 0.457 26 D N 1.359 121.712 120.400 -0.080 0.000 2.389 26 D HA 0.147 4.800 4.640 0.021 0.000 0.247 26 D C 0.541 176.892 176.300 0.085 0.000 1.128 26 D CA 0.187 54.249 54.000 0.103 0.000 0.884 26 D CB 1.249 42.177 40.800 0.214 0.000 1.194 26 D HN 0.692 nan 8.370 nan 0.000 0.441 27 E N 1.007 121.185 120.200 -0.037 0.000 2.219 27 E HA -0.218 4.144 4.350 0.021 0.000 0.198 27 E C 1.974 178.625 176.600 0.084 0.000 0.998 27 E CA 1.306 57.704 56.400 -0.002 0.000 0.818 27 E CB -0.071 29.608 29.700 -0.034 0.000 0.741 27 E HN 0.565 nan 8.360 nan 0.000 0.477 28 S N 0.414 116.149 115.700 0.058 0.000 2.387 28 S HA -0.187 4.296 4.470 0.021 0.000 0.230 28 S C 1.665 176.310 174.600 0.076 0.000 1.035 28 S CA 0.749 58.967 58.200 0.030 0.000 1.014 28 S CB -0.562 62.616 63.200 -0.037 0.000 0.836 28 S HN 0.451 nan 8.310 nan 0.000 0.466 29 A N 0.584 123.513 122.820 0.181 0.000 2.783 29 A HA 0.104 4.437 4.320 0.021 0.000 0.292 29 A C 1.633 179.314 177.584 0.162 0.000 1.495 29 A CA 1.114 53.306 52.037 0.258 0.000 0.787 29 A CB -2.346 16.779 19.000 0.208 0.000 1.017 29 A HN 2.350 nan 8.150 nan 0.000 0.516 30 G N -2.115 106.748 108.800 0.106 0.000 2.155 30 G HA2 -0.299 3.674 3.960 0.021 0.000 0.257 30 G HA3 -0.299 3.674 3.960 0.021 0.000 0.257 30 G C 0.077 174.985 174.900 0.014 0.000 0.983 30 G CA 1.200 46.335 45.100 0.059 0.000 0.676 30 G HN 1.820 nan 8.290 nan 0.000 0.528 31 Q N -0.368 119.437 119.800 0.009 0.000 2.330 31 Q HA 0.404 4.757 4.340 0.021 0.000 0.279 31 Q C 1.606 177.598 176.000 -0.014 0.000 1.024 31 Q CA 1.376 57.176 55.803 -0.005 0.000 0.900 31 Q CB 0.066 28.805 28.738 0.001 0.000 1.221 31 Q HN 1.582 nan 8.270 nan 0.000 0.396 32 G N 2.229 111.019 108.800 -0.017 0.000 2.199 32 G HA2 -0.299 3.674 3.960 0.021 0.000 0.254 32 G HA3 -0.299 3.674 3.960 0.021 0.000 0.254 32 G C 0.023 174.918 174.900 -0.007 0.000 0.982 32 G CA 0.341 45.434 45.100 -0.011 0.000 0.632 32 G HN 0.920 nan 8.290 nan 0.000 0.529 33 S N -1.151 114.540 115.700 -0.015 0.000 2.713 33 S HA 0.779 5.262 4.470 0.021 0.000 0.283 33 S C -0.035 174.543 174.600 -0.036 0.000 1.161 33 S CA -0.141 58.056 58.200 -0.006 0.000 0.999 33 S CB 2.572 65.774 63.200 0.004 0.000 1.039 33 S HN 0.963 nan 8.310 nan 0.000 0.548 34 c N 1.314 119.908 118.600 -0.010 0.000 2.547 34 c HA 0.764 5.346 4.570 0.021 0.000 0.313 34 c C -0.668 173.409 174.090 -0.021 0.000 1.191 34 c CA -0.629 55.649 56.329 -0.085 0.000 1.474 34 c CB 1.078 43.624 42.510 0.061 0.000 2.081 34 c HN 0.770 nan 8.230 nan 0.000 0.476 35 V N 2.844 122.675 119.914 -0.138 0.000 2.483 35 V HA 0.374 4.506 4.120 0.021 0.000 0.297 35 V C -1.164 174.918 176.094 -0.020 0.000 1.027 35 V CA -0.568 61.728 62.300 -0.006 0.000 0.855 35 V CB 1.164 32.969 31.823 -0.028 0.000 0.995 35 V HN 0.788 nan 8.190 nan 0.000 0.424 36 Y N 3.157 123.526 120.300 0.115 0.000 2.327 36 Y HA 0.494 5.057 4.550 0.021 0.000 0.336 36 Y C 0.286 176.242 175.900 0.093 0.000 1.035 36 Y CA -0.431 57.767 58.100 0.163 0.000 1.165 36 Y CB 1.682 40.255 38.460 0.189 0.000 1.181 36 Y HN 0.387 nan 8.280 nan 0.000 0.494 37 V N 6.384 126.411 119.914 0.188 0.000 2.328 37 V HA 0.292 4.425 4.120 0.021 0.000 0.278 37 V C -0.058 176.128 176.094 0.155 0.000 1.021 37 V CA -0.755 61.617 62.300 0.121 0.000 0.838 37 V CB 0.681 32.523 31.823 0.032 0.000 0.999 37 V HN 0.582 nan 8.190 nan 0.000 0.447 38 I N 5.308 125.973 120.570 0.158 0.000 2.307 38 I HA 0.480 4.663 4.170 0.021 0.000 0.287 38 I C 0.184 176.380 176.117 0.133 0.000 1.054 38 I CA 0.436 61.829 61.300 0.155 0.000 1.218 38 I CB 0.540 38.626 38.000 0.142 0.000 1.398 38 I HN 0.682 nan 8.210 nan 0.000 0.475 39 D N 2.483 122.960 120.400 0.129 0.000 4.243 39 D HA 0.046 4.699 4.640 0.021 0.000 0.333 39 D C 0.787 177.144 176.300 0.095 0.000 1.611 39 D CA 0.091 54.168 54.000 0.130 0.000 0.979 39 D CB 1.014 41.915 40.800 0.168 0.000 1.457 39 D HN 0.359 nan 8.370 nan 0.000 0.646 40 T N -0.776 113.824 114.554 0.076 0.000 3.129 40 T HA 0.505 4.867 4.350 0.021 0.000 0.251 40 T C 1.010 175.710 174.700 0.000 0.000 1.117 40 T CA 1.038 63.141 62.100 0.004 0.000 1.034 40 T CB 0.058 68.906 68.868 -0.034 0.000 0.968 40 T HN 0.839 nan 8.240 nan 0.000 0.526 41 G N 0.691 109.506 108.800 0.026 0.000 2.434 41 G HA2 0.145 4.118 3.960 0.021 0.000 0.671 41 G HA3 0.145 4.118 3.960 0.021 0.000 0.671 41 G C -1.388 173.500 174.900 -0.020 0.000 1.280 41 G CA -0.706 44.399 45.100 0.009 0.000 0.975 41 G HN 0.528 nan 8.290 nan 0.000 0.510 42 I N -0.037 120.509 120.570 -0.039 0.000 2.569 42 I HA 0.342 4.525 4.170 0.021 0.000 0.290 42 I C 0.099 176.202 176.117 -0.024 0.000 1.088 42 I CA -0.627 60.632 61.300 -0.068 0.000 1.047 42 I CB 2.323 40.205 38.000 -0.198 0.000 1.237 42 I HN 0.687 nan 8.210 nan 0.000 0.421 43 E N 4.874 125.110 120.200 0.059 0.000 1.791 43 E HA 0.227 4.590 4.350 0.021 0.000 0.263 43 E C 0.949 177.667 176.600 0.196 0.000 1.213 43 E CA -0.061 56.408 56.400 0.116 0.000 0.991 43 E CB 0.772 30.562 29.700 0.149 0.000 1.068 43 E HN 0.787 nan 8.360 nan 0.000 0.417 44 A N 2.983 125.849 122.820 0.078 0.000 2.125 44 A HA -0.161 4.172 4.320 0.021 0.000 0.219 44 A C 2.065 179.756 177.584 0.177 0.000 1.156 44 A CA 1.457 53.532 52.037 0.062 0.000 0.671 44 A CB -0.244 18.747 19.000 -0.014 0.000 0.794 44 A HN 0.622 nan 8.150 nan 0.000 0.459 45 S N -1.117 114.678 115.700 0.157 0.000 2.561 45 S HA -0.041 4.442 4.470 0.021 0.000 0.225 45 S C 0.846 175.545 174.600 0.164 0.000 0.977 45 S CA -0.157 58.120 58.200 0.129 0.000 0.926 45 S CB -0.608 62.631 63.200 0.065 0.000 0.769 45 S HN 0.598 nan 8.310 nan 0.000 0.533 46 H N 3.856 123.026 119.070 0.166 0.000 3.070 46 H HA 0.126 4.694 4.556 0.021 0.000 0.313 46 H C -1.797 173.544 175.328 0.021 0.000 0.997 46 H CA -1.154 54.939 56.048 0.074 0.000 1.438 46 H CB 1.034 30.803 29.762 0.011 0.000 1.455 46 H HN 0.089 nan 8.280 nan 0.000 0.575 47 P HA -0.146 nan 4.420 nan 0.000 0.218 47 P C 1.185 178.548 177.300 0.105 0.000 1.146 47 P CA 1.054 64.222 63.100 0.113 0.000 0.813 47 P CB 0.383 32.110 31.700 0.045 0.000 0.778 48 E N -1.834 118.441 120.200 0.125 0.000 2.338 48 E HA -0.079 4.284 4.350 0.021 0.000 0.197 48 E C 1.214 177.642 176.600 -0.285 0.000 1.007 48 E CA 0.819 57.105 56.400 -0.189 0.000 0.849 48 E CB -0.358 29.087 29.700 -0.425 0.000 0.774 48 E HN 0.364 nan 8.360 nan 0.000 0.506 49 F N 0.659 120.626 119.950 0.028 0.000 2.754 49 F HA 0.096 4.637 4.527 0.024 0.000 0.297 49 F C 0.805 176.597 175.800 -0.014 0.000 1.122 49 F CA 0.103 58.092 58.000 -0.018 0.000 1.400 49 F CB 0.007 38.996 39.000 -0.019 0.000 1.117 49 F HN -0.076 nan 8.300 nan 0.000 0.587 50 E N -0.415 119.870 120.200 0.140 0.000 2.539 50 E HA -0.280 4.083 4.350 0.021 0.000 0.253 50 E C 1.465 178.110 176.600 0.076 0.000 1.145 50 E CA 0.318 56.766 56.400 0.081 0.000 0.738 50 E CB -1.848 27.880 29.700 0.046 0.000 1.308 50 E HN 0.589 nan 8.360 nan 0.000 0.409 51 G N -0.087 108.773 108.800 0.099 0.000 2.162 51 G HA2 -0.404 3.569 3.960 0.021 0.000 0.260 51 G HA3 -0.404 3.569 3.960 0.021 0.000 0.260 51 G C 0.649 175.564 174.900 0.025 0.000 0.976 51 G CA 0.574 45.709 45.100 0.059 0.000 0.655 51 G HN 0.386 nan 8.290 nan 0.000 0.533 52 R N 0.101 120.616 120.500 0.025 0.000 2.334 52 R HA 0.533 4.886 4.340 0.021 0.000 0.220 52 R C 1.110 177.316 176.300 -0.157 0.000 0.917 52 R CA 0.696 56.763 56.100 -0.054 0.000 1.073 52 R CB 0.463 30.739 30.300 -0.039 0.000 1.056 52 R HN 0.553 nan 8.270 nan 0.000 0.506 53 A N 1.293 124.023 122.820 -0.150 0.000 2.337 53 A HA 0.479 4.812 4.320 0.021 0.000 0.329 53 A C -0.961 176.534 177.584 -0.149 0.000 1.146 53 A CA -0.485 51.377 52.037 -0.293 0.000 0.800 53 A CB 1.400 20.041 19.000 -0.598 0.000 1.220 53 A HN 0.153 nan 8.150 nan 0.000 0.472 54 Q N 2.099 121.835 119.800 -0.106 0.000 2.295 54 Q HA 0.462 4.815 4.340 0.021 0.000 0.268 54 Q C -1.643 174.391 176.000 0.057 0.000 1.010 54 Q CA -0.782 55.032 55.803 0.019 0.000 0.856 54 Q CB 1.372 30.182 28.738 0.120 0.000 1.349 54 Q HN 0.676 nan 8.270 nan 0.000 0.412 55 M N 3.798 123.415 119.600 0.028 0.000 2.185 55 M HA 0.140 4.632 4.480 0.021 0.000 0.357 55 M C 0.712 177.036 176.300 0.040 0.000 1.260 55 M CA 0.088 55.404 55.300 0.028 0.000 1.124 55 M CB 1.113 33.714 32.600 0.001 0.000 1.600 55 M HN 0.713 nan 8.290 nan 0.000 0.467 56 V N 0.394 120.338 119.914 0.050 0.000 3.612 56 V HA 0.422 4.555 4.120 0.021 0.000 0.268 56 V C 0.144 176.203 176.094 -0.059 0.000 1.365 56 V CA 0.219 62.544 62.300 0.043 0.000 1.044 56 V CB 0.228 32.114 31.823 0.105 0.000 0.820 56 V HN 0.823 nan 8.190 nan 0.000 0.444 57 K N 0.048 120.345 120.400 -0.172 0.000 2.569 57 K HA 0.619 4.952 4.320 0.021 0.000 0.259 57 K C -1.086 175.304 176.600 -0.351 0.000 0.932 57 K CA 0.421 56.439 56.287 -0.448 0.000 0.833 57 K CB 2.060 33.921 32.500 -1.066 0.000 1.340 57 K HN 0.233 nan 8.250 nan 0.000 0.429 58 T N 2.529 116.835 114.554 -0.412 0.000 2.906 58 T HA 0.494 4.857 4.350 0.021 0.000 0.295 58 T C -0.835 173.565 174.700 -0.501 0.000 1.061 58 T CA -0.296 61.649 62.100 -0.259 0.000 1.000 58 T CB 0.572 69.397 68.868 -0.071 0.000 1.103 58 T HN 0.505 nan 8.240 nan 0.000 0.486 59 Y N 1.875 122.063 120.300 -0.188 0.000 2.555 59 Y HA 0.420 4.983 4.550 0.021 0.000 0.259 59 Y C -0.289 175.115 175.900 -0.826 0.000 1.179 59 Y CA -0.500 57.315 58.100 -0.474 0.000 1.230 59 Y CB 0.321 38.465 38.460 -0.525 0.000 1.146 59 Y HN 0.546 nan 8.280 nan 0.000 0.526 60 Y N -3.522 116.707 120.300 -0.118 0.000 2.805 60 Y HA 0.218 4.782 4.550 0.022 0.000 0.321 60 Y C 0.644 176.387 175.900 -0.261 0.000 1.203 60 Y CA -1.718 56.231 58.100 -0.252 0.000 1.165 60 Y CB 0.062 38.460 38.460 -0.104 0.000 1.371 60 Y HN -0.152 nan 8.280 nan 0.000 0.564 61 Y N -0.715 119.685 120.300 0.166 0.000 2.333 61 Y HA -0.038 4.525 4.550 0.021 0.000 0.290 61 Y C 1.327 177.253 175.900 0.044 0.000 1.144 61 Y CA 1.188 59.330 58.100 0.070 0.000 1.228 61 Y CB -0.129 38.368 38.460 0.061 0.000 0.985 61 Y HN 0.287 nan 8.280 nan 0.000 0.542 62 S N -1.130 114.692 115.700 0.203 0.000 2.632 62 S HA 0.393 4.876 4.470 0.021 0.000 0.289 62 S C 0.705 175.349 174.600 0.074 0.000 1.115 62 S CA -0.265 58.000 58.200 0.108 0.000 0.889 62 S CB 1.259 64.516 63.200 0.095 0.000 1.116 62 S HN 0.139 nan 8.310 nan 0.000 0.486 63 S N 1.357 117.078 115.700 0.034 0.000 2.556 63 S HA 0.249 4.732 4.470 0.021 0.000 0.216 63 S C 0.657 175.266 174.600 0.015 0.000 0.970 63 S CA -0.349 57.860 58.200 0.016 0.000 0.912 63 S CB -0.221 62.974 63.200 -0.008 0.000 0.790 63 S HN 0.683 nan 8.310 nan 0.000 0.504 64 R N 1.955 122.466 120.500 0.017 0.000 2.590 64 R HA 0.108 4.461 4.340 0.021 0.000 0.274 64 R C -0.947 175.344 176.300 -0.014 0.000 1.061 64 R CA -0.124 55.977 56.100 0.003 0.000 1.081 64 R CB 0.229 30.532 30.300 0.006 0.000 0.984 64 R HN 0.109 nan 8.270 nan 0.000 0.448 65 D N 2.947 123.328 120.400 -0.032 0.000 2.393 65 D HA 0.126 4.779 4.640 0.021 0.000 0.232 65 D C 0.468 176.714 176.300 -0.089 0.000 1.192 65 D CA -0.050 53.910 54.000 -0.067 0.000 0.882 65 D CB 1.045 41.793 40.800 -0.086 0.000 1.038 65 D HN 0.693 nan 8.370 nan 0.000 0.499 66 G N 3.581 112.332 108.800 -0.081 0.000 3.141 66 G HA2 -0.128 3.845 3.960 0.021 0.000 0.218 66 G HA3 -0.128 3.845 3.960 0.021 0.000 0.218 66 G C 1.056 175.903 174.900 -0.089 0.000 1.170 66 G CA -0.281 44.776 45.100 -0.071 0.000 0.769 66 G HN 0.500 nan 8.290 nan 0.000 0.546 67 N N -0.054 118.561 118.700 -0.141 0.000 2.607 67 N HA 0.158 4.910 4.740 0.021 0.000 0.207 67 N C 1.728 177.028 175.510 -0.351 0.000 1.040 67 N CA 1.588 54.553 53.050 -0.140 0.000 0.947 67 N CB 0.604 39.030 38.487 -0.103 0.000 1.293 67 N HN 0.289 nan 8.380 nan 0.000 0.446 68 G N 0.547 108.981 108.800 -0.609 0.000 2.436 68 G HA2 -0.240 3.733 3.960 0.021 0.000 0.204 68 G HA3 -0.240 3.733 3.960 0.021 0.000 0.204 68 G C 0.957 175.242 174.900 -1.025 0.000 1.026 68 G CA 0.466 44.668 45.100 -1.496 0.000 0.658 68 G HN 0.531 nan 8.290 nan 0.000 0.499 69 H N 1.482 120.235 119.070 -0.528 0.000 2.289 69 H HA -0.139 4.430 4.556 0.022 0.000 0.296 69 H C 2.732 178.039 175.328 -0.035 0.000 1.091 69 H CA 3.054 59.038 56.048 -0.105 0.000 1.274 69 H CB -0.696 29.051 29.762 -0.026 0.000 1.364 69 H HN 0.482 nan 8.280 nan 0.000 0.490 70 G N -0.723 108.115 108.800 0.062 0.000 2.418 70 G HA2 -0.254 3.719 3.960 0.021 0.000 0.217 70 G HA3 -0.254 3.719 3.960 0.021 0.000 0.217 70 G C 1.828 176.719 174.900 -0.015 0.000 1.158 70 G CA 1.290 46.413 45.100 0.038 0.000 0.771 70 G HN 0.436 nan 8.290 nan 0.000 0.545 71 T N -0.358 114.166 114.554 -0.050 0.000 2.788 71 T HA -0.115 4.248 4.350 0.021 0.000 0.268 71 T C 2.006 176.758 174.700 0.087 0.000 1.044 71 T CA 1.222 63.345 62.100 0.038 0.000 1.139 71 T CB -0.352 68.499 68.868 -0.027 0.000 0.867 71 T HN 0.404 nan 8.240 nan 0.000 0.454 72 H N 0.222 119.265 119.070 -0.045 0.000 2.293 72 H HA -0.087 4.481 4.556 0.020 0.000 0.300 72 H C 2.395 177.694 175.328 -0.048 0.000 1.082 72 H CA 1.670 57.730 56.048 0.021 0.000 1.308 72 H CB -0.455 29.401 29.762 0.157 0.000 1.375 72 H HN 0.352 nan 8.280 nan 0.000 0.495 73 C N 0.944 120.265 119.300 0.035 0.000 2.429 73 C HA -0.068 4.405 4.460 0.021 0.000 0.277 73 C C 3.232 178.204 174.990 -0.030 0.000 1.262 73 C CA 0.956 59.960 59.018 -0.025 0.000 1.733 73 C CB -1.250 26.451 27.740 -0.064 0.000 2.010 73 C HN 0.694 nan 8.230 nan 0.000 0.483 74 A N 0.875 123.698 122.820 0.004 0.000 1.940 74 A HA 0.008 4.341 4.320 0.021 0.000 0.219 74 A C 2.399 180.074 177.584 0.151 0.000 1.176 74 A CA 2.154 54.198 52.037 0.013 0.000 0.631 74 A CB -1.219 17.720 19.000 -0.102 0.000 0.814 74 A HN 0.574 nan 8.150 nan 0.000 0.446 75 G N -1.462 107.440 108.800 0.169 0.000 2.422 75 G HA2 -0.118 3.855 3.960 0.021 0.000 0.218 75 G HA3 -0.118 3.855 3.960 0.021 0.000 0.218 75 G C 1.520 176.366 174.900 -0.091 0.000 1.146 75 G CA 1.570 46.690 45.100 0.034 0.000 0.769 75 G HN 0.437 nan 8.290 nan 0.000 0.547 76 T N 0.610 115.055 114.554 -0.183 0.000 2.904 76 T HA -0.038 4.325 4.350 0.021 0.000 0.267 76 T C 2.566 177.107 174.700 -0.265 0.000 1.059 76 T CA 0.952 62.871 62.100 -0.302 0.000 1.137 76 T CB -0.050 68.582 68.868 -0.393 0.000 0.879 76 T HN 0.076 nan 8.240 nan 0.000 0.467 77 V N 0.627 120.453 119.914 -0.147 0.000 2.270 77 V HA 0.066 4.198 4.120 0.021 0.000 0.245 77 V C 2.152 178.198 176.094 -0.079 0.000 1.043 77 V CA 1.919 64.157 62.300 -0.104 0.000 1.014 77 V CB -0.530 31.257 31.823 -0.060 0.000 0.645 77 V HN 0.590 nan 8.190 nan 0.000 0.447 78 G N -0.452 108.336 108.800 -0.020 0.000 5.129 78 G HA2 0.238 4.211 3.960 0.021 0.000 0.253 78 G HA3 0.238 4.211 3.960 0.021 0.000 0.253 78 G C 0.139 175.080 174.900 0.068 0.000 0.912 78 G CA 0.544 45.645 45.100 0.002 0.000 0.729 78 G HN 0.526 nan 8.290 nan 0.000 0.373 79 S N -0.599 115.125 115.700 0.039 0.000 2.614 79 S HA 0.369 4.852 4.470 0.021 0.000 0.265 79 S C 1.473 175.998 174.600 -0.126 0.000 1.303 79 S CA -0.320 57.834 58.200 -0.078 0.000 1.000 79 S CB 2.242 65.272 63.200 -0.284 0.000 0.935 79 S HN 0.312 nan 8.310 nan 0.000 0.551 80 R N 0.512 120.921 120.500 -0.151 0.000 2.082 80 R HA -0.122 4.231 4.340 0.021 0.000 0.234 80 R C 1.822 177.973 176.300 -0.249 0.000 1.136 80 R CA 2.279 58.285 56.100 -0.156 0.000 0.935 80 R CB -1.136 29.088 30.300 -0.126 0.000 0.842 80 R HN 0.845 nan 8.270 nan 0.000 0.430 81 T N -0.704 113.596 114.554 -0.424 0.000 2.937 81 T HA -0.026 4.336 4.350 0.021 0.000 0.260 81 T C 0.686 174.928 174.700 -0.765 0.000 1.051 81 T CA 0.998 62.677 62.100 -0.701 0.000 1.141 81 T CB -0.034 68.142 68.868 -1.153 0.000 0.879 81 T HN 0.356 nan 8.240 nan 0.000 0.459 82 Y N 0.880 121.057 120.300 -0.204 0.000 2.507 82 Y HA 0.533 5.093 4.550 0.015 0.000 0.254 82 Y C 1.320 177.045 175.900 -0.291 0.000 1.171 82 Y CA -1.252 56.702 58.100 -0.244 0.000 1.238 82 Y CB 0.173 38.470 38.460 -0.272 0.000 1.148 82 Y HN 0.110 nan 8.280 nan 0.000 0.525 83 G N -0.385 108.311 108.800 -0.173 0.000 2.410 83 G HA2 0.414 4.387 3.960 0.021 0.000 0.330 83 G HA3 0.414 4.387 3.960 0.021 0.000 0.330 83 G C 0.516 175.271 174.900 -0.243 0.000 1.142 83 G CA -0.376 44.608 45.100 -0.194 0.000 0.902 83 G HN 0.015 nan 8.290 nan 0.000 0.491 84 V N 1.442 121.202 119.914 -0.256 0.000 2.323 84 V HA 0.084 4.216 4.120 0.021 0.000 0.244 84 V C 1.938 177.964 176.094 -0.113 0.000 1.041 84 V CA 2.008 64.169 62.300 -0.232 0.000 1.025 84 V CB -0.340 31.360 31.823 -0.206 0.000 0.656 84 V HN 0.813 nan 8.190 nan 0.000 0.451 85 A N -0.206 122.573 122.820 -0.068 0.000 2.690 85 A HA 0.388 4.721 4.320 0.021 0.000 0.342 85 A C 0.904 178.474 177.584 -0.023 0.000 1.410 85 A CA -0.434 51.611 52.037 0.014 0.000 0.958 85 A CB 0.084 19.122 19.000 0.063 0.000 1.153 85 A HN 0.419 nan 8.150 nan 0.000 0.497 86 K N 0.610 120.974 120.400 -0.060 0.000 2.504 86 K HA -0.027 4.306 4.320 0.021 0.000 0.195 86 K C 0.667 177.259 176.600 -0.012 0.000 1.036 86 K CA 0.976 57.226 56.287 -0.062 0.000 0.984 86 K CB 0.134 32.564 32.500 -0.116 0.000 0.788 86 K HN 0.556 nan 8.250 nan 0.000 0.488 87 K N 0.189 120.594 120.400 0.009 0.000 2.469 87 K HA 0.075 4.408 4.320 0.021 0.000 0.204 87 K C 0.159 176.748 176.600 -0.018 0.000 1.047 87 K CA -0.107 56.183 56.287 0.005 0.000 1.072 87 K CB 1.262 33.775 32.500 0.022 0.000 0.863 87 K HN -0.066 nan 8.250 nan 0.000 0.530 88 T N 0.701 115.237 114.554 -0.029 0.000 2.766 88 T HA 0.035 4.398 4.350 0.021 0.000 0.295 88 T C -0.335 174.282 174.700 -0.137 0.000 1.024 88 T CA -0.168 61.892 62.100 -0.068 0.000 1.018 88 T CB 0.873 69.706 68.868 -0.058 0.000 1.002 88 T HN 0.045 nan 8.240 nan 0.000 0.532 89 Q N 1.992 121.654 119.800 -0.228 0.000 2.257 89 Q HA 0.559 4.912 4.340 0.021 0.000 0.255 89 Q C -1.525 174.105 176.000 -0.617 0.000 0.920 89 Q CA -0.259 55.297 55.803 -0.412 0.000 0.927 89 Q CB 0.723 29.175 28.738 -0.476 0.000 1.229 89 Q HN 0.586 nan 8.270 nan 0.000 0.433 90 L N 4.356 125.198 121.223 -0.635 0.000 2.322 90 L HA 0.583 4.936 4.340 0.021 0.000 0.281 90 L C -1.012 175.437 176.870 -0.701 0.000 1.014 90 L CA -0.632 53.850 54.840 -0.597 0.000 0.815 90 L CB 0.965 42.755 42.059 -0.447 0.000 1.247 90 L HN 0.600 nan 8.230 nan 0.000 0.421 91 F N 0.706 120.462 119.950 -0.323 0.000 2.493 91 F HA 0.630 5.171 4.527 0.023 0.000 0.329 91 F C 0.725 176.433 175.800 -0.154 0.000 1.126 91 F CA -1.123 56.687 58.000 -0.318 0.000 0.937 91 F CB 1.972 40.567 39.000 -0.676 0.000 1.146 91 F HN 0.369 nan 8.300 nan 0.000 0.442 92 G N 1.855 110.719 108.800 0.107 0.000 2.343 92 G HA2 0.569 4.542 3.960 0.021 0.000 0.319 92 G HA3 0.569 4.542 3.960 0.021 0.000 0.319 92 G C -1.564 173.419 174.900 0.138 0.000 1.126 92 G CA -0.616 44.533 45.100 0.082 0.000 0.889 92 G HN 0.456 nan 8.290 nan 0.000 0.457 93 V N 2.581 122.595 119.914 0.167 0.000 2.376 93 V HA 0.328 4.461 4.120 0.021 0.000 0.287 93 V C 0.153 176.336 176.094 0.149 0.000 1.015 93 V CA -0.996 61.397 62.300 0.154 0.000 0.834 93 V CB 1.547 33.520 31.823 0.250 0.000 1.001 93 V HN 0.783 nan 8.190 nan 0.000 0.428 94 K N 3.922 124.401 120.400 0.132 0.000 2.219 94 K HA 0.326 4.659 4.320 0.021 0.000 0.280 94 K C 0.685 177.503 176.600 0.364 0.000 1.104 94 K CA -0.199 56.202 56.287 0.190 0.000 0.925 94 K CB 0.968 33.559 32.500 0.151 0.000 1.261 94 K HN 0.672 nan 8.250 nan 0.000 0.445 95 V N 2.299 122.391 119.914 0.296 0.000 3.644 95 V HA 0.266 4.399 4.120 0.021 0.000 0.267 95 V C 0.250 176.547 176.094 0.339 0.000 1.277 95 V CA -0.187 62.285 62.300 0.285 0.000 1.096 95 V CB -0.292 31.576 31.823 0.075 0.000 0.828 95 V HN 0.437 nan 8.190 nan 0.000 0.446 96 L N 2.437 123.770 121.223 0.182 0.000 2.325 96 L HA 0.581 4.934 4.340 0.021 0.000 0.278 96 L C -0.064 176.601 176.870 -0.342 0.000 1.023 96 L CA -0.835 53.999 54.840 -0.011 0.000 0.811 96 L CB 1.630 43.661 42.059 -0.047 0.000 1.249 96 L HN 0.296 nan 8.230 nan 0.000 0.431 97 D N -0.235 119.827 120.400 -0.565 0.000 2.414 97 D HA -0.017 4.635 4.640 0.021 0.000 0.251 97 D C 0.311 176.407 176.300 -0.340 0.000 1.252 97 D CA -0.406 53.144 54.000 -0.751 0.000 0.999 97 D CB 0.591 41.033 40.800 -0.596 0.000 1.093 97 D HN 0.371 nan 8.370 nan 0.000 0.515 98 D N -1.221 119.030 120.400 -0.248 0.000 2.378 98 D HA -0.070 4.583 4.640 0.021 0.000 0.222 98 D C 0.521 176.763 176.300 -0.097 0.000 0.980 98 D CA 0.429 54.346 54.000 -0.138 0.000 0.907 98 D CB -0.167 40.579 40.800 -0.090 0.000 0.899 98 D HN 0.303 nan 8.370 nan 0.000 0.527 99 N N -0.288 118.350 118.700 -0.104 0.000 2.280 99 N HA 0.074 4.827 4.740 0.021 0.000 0.192 99 N C 1.221 176.679 175.510 -0.086 0.000 1.109 99 N CA 0.608 53.616 53.050 -0.070 0.000 0.855 99 N CB 1.106 39.561 38.487 -0.054 0.000 0.974 99 N HN 0.167 nan 8.380 nan 0.000 0.482 100 G N 0.966 109.691 108.800 -0.124 0.000 2.137 100 G HA2 -0.262 3.711 3.960 0.021 0.000 0.237 100 G HA3 -0.262 3.711 3.960 0.021 0.000 0.237 100 G C 0.049 174.870 174.900 -0.131 0.000 1.002 100 G CA 0.625 45.634 45.100 -0.153 0.000 0.702 100 G HN 0.532 nan 8.290 nan 0.000 0.515 101 S N -1.046 114.591 115.700 -0.104 0.000 2.607 101 S HA 0.975 5.458 4.470 0.021 0.000 0.303 101 S C 0.023 174.605 174.600 -0.031 0.000 1.086 101 S CA 0.233 58.393 58.200 -0.067 0.000 0.995 101 S CB 2.951 66.119 63.200 -0.054 0.000 1.084 101 S HN 1.953 nan 8.310 nan 0.000 0.507 102 G N 0.806 109.606 108.800 0.000 0.000 2.667 102 G HA2 0.501 4.474 3.960 0.021 0.000 0.294 102 G HA3 0.501 4.474 3.960 0.021 0.000 0.294 102 G C -1.817 173.094 174.900 0.017 0.000 1.467 102 G CA -0.790 44.351 45.100 0.067 0.000 0.852 102 G HN 0.595 nan 8.290 nan 0.000 0.521 103 Q N 0.236 120.052 119.800 0.026 0.000 2.299 103 Q HA 0.246 4.599 4.340 0.021 0.000 0.246 103 Q C 0.537 176.576 176.000 0.066 0.000 0.935 103 Q CA -0.710 55.083 55.803 -0.017 0.000 0.887 103 Q CB 1.076 29.804 28.738 -0.018 0.000 1.223 103 Q HN 0.594 nan 8.270 nan 0.000 0.439 104 Y N 1.053 121.324 120.300 -0.049 0.000 2.207 104 Y HA -0.244 4.318 4.550 0.021 0.000 0.287 104 Y C 2.417 178.263 175.900 -0.090 0.000 1.156 104 Y CA 1.573 59.635 58.100 -0.064 0.000 1.182 104 Y CB -0.691 37.734 38.460 -0.058 0.000 0.979 104 Y HN 0.680 nan 8.280 nan 0.000 0.521 105 S N -1.746 113.996 115.700 0.071 0.000 2.399 105 S HA -0.164 4.318 4.470 0.021 0.000 0.231 105 S C 1.972 176.500 174.600 -0.120 0.000 1.022 105 S CA 1.659 59.843 58.200 -0.027 0.000 0.983 105 S CB -0.908 62.272 63.200 -0.032 0.000 0.803 105 S HN 0.395 nan 8.310 nan 0.000 0.480 106 T N 2.546 117.008 114.554 -0.153 0.000 2.812 106 T HA 0.206 4.569 4.350 0.021 0.000 0.264 106 T C 1.737 176.214 174.700 -0.371 0.000 1.042 106 T CA 1.271 63.158 62.100 -0.355 0.000 1.140 106 T CB -0.429 68.265 68.868 -0.289 0.000 0.870 106 T HN 0.381 nan 8.240 nan 0.000 0.445 107 I N 0.635 121.118 120.570 -0.146 0.000 2.226 107 I HA -0.139 4.044 4.170 0.021 0.000 0.245 107 I C 2.178 178.225 176.117 -0.117 0.000 1.100 107 I CA 1.277 62.524 61.300 -0.088 0.000 1.374 107 I CB -0.358 37.662 38.000 0.033 0.000 1.057 107 I HN 0.213 nan 8.210 nan 0.000 0.413 108 I N 0.617 121.114 120.570 -0.121 0.000 2.179 108 I HA -0.288 3.894 4.170 0.021 0.000 0.242 108 I C 2.798 178.852 176.117 -0.104 0.000 1.088 108 I CA 1.368 62.601 61.300 -0.112 0.000 1.357 108 I CB -0.475 37.462 38.000 -0.105 0.000 1.051 108 I HN 0.176 nan 8.210 nan 0.000 0.409 109 A N 0.900 123.622 122.820 -0.163 0.000 1.908 109 A HA -0.175 4.158 4.320 0.021 0.000 0.218 109 A C 2.439 180.001 177.584 -0.036 0.000 1.181 109 A CA 2.031 53.992 52.037 -0.127 0.000 0.627 109 A CB -1.528 17.327 19.000 -0.243 0.000 0.818 109 A HN 0.479 nan 8.150 nan 0.000 0.445 110 G N -0.770 107.919 108.800 -0.184 0.000 2.440 110 G HA2 -0.242 3.731 3.960 0.021 0.000 0.218 110 G HA3 -0.242 3.731 3.960 0.021 0.000 0.218 110 G C 1.651 176.634 174.900 0.138 0.000 1.154 110 G CA 1.244 46.381 45.100 0.062 0.000 0.767 110 G HN 0.481 nan 8.290 nan 0.000 0.552 111 M N 0.432 120.052 119.600 0.033 0.000 2.099 111 M HA -0.026 4.467 4.480 0.021 0.000 0.262 111 M C 2.139 178.440 176.300 0.002 0.000 1.067 111 M CA 1.340 56.645 55.300 0.009 0.000 1.124 111 M CB -0.335 32.246 32.600 -0.031 0.000 1.353 111 M HN 0.065 nan 8.290 nan 0.000 0.410 112 D N 0.209 120.617 120.400 0.013 0.000 2.149 112 D HA -0.168 4.485 4.640 0.021 0.000 0.198 112 D C 1.668 177.981 176.300 0.022 0.000 0.990 112 D CA 1.193 55.195 54.000 0.003 0.000 0.839 112 D CB -0.391 40.417 40.800 0.012 0.000 0.948 112 D HN 0.289 nan 8.370 nan 0.000 0.460 113 F N 1.614 121.550 119.950 -0.022 0.000 2.095 113 F HA -0.240 4.300 4.527 0.021 0.000 0.298 113 F C 2.187 177.926 175.800 -0.101 0.000 1.104 113 F CA 1.157 59.148 58.000 -0.014 0.000 1.232 113 F CB -0.338 38.710 39.000 0.080 0.000 0.987 113 F HN -0.216 nan 8.300 nan 0.000 0.475 114 V N 0.839 120.660 119.914 -0.155 0.000 2.343 114 V HA -0.317 3.816 4.120 0.021 0.000 0.247 114 V C 2.805 178.604 176.094 -0.492 0.000 1.051 114 V CA 1.761 63.753 62.300 -0.514 0.000 1.036 114 V CB -1.667 29.869 31.823 -0.478 0.000 0.654 114 V HN 0.532 nan 8.190 nan 0.000 0.451 115 A N -0.754 121.894 122.820 -0.287 0.000 1.940 115 A HA -0.264 4.069 4.320 0.021 0.000 0.219 115 A C 2.550 179.999 177.584 -0.224 0.000 1.176 115 A CA 2.503 54.413 52.037 -0.212 0.000 0.631 115 A CB -0.615 18.307 19.000 -0.131 0.000 0.814 115 A HN 0.511 nan 8.150 nan 0.000 0.446 116 S N -0.954 114.579 115.700 -0.278 0.000 2.387 116 S HA -0.117 4.366 4.470 0.021 0.000 0.221 116 S C 1.796 176.195 174.600 -0.336 0.000 1.041 116 S CA 1.274 59.316 58.200 -0.263 0.000 0.959 116 S CB -0.389 62.672 63.200 -0.233 0.000 0.843 116 S HN 0.598 nan 8.310 nan 0.000 0.488 117 D N 1.468 121.525 120.400 -0.573 0.000 2.182 117 D HA -0.184 4.469 4.640 0.021 0.000 0.201 117 D C 1.998 178.142 176.300 -0.259 0.000 0.986 117 D CA 1.579 55.252 54.000 -0.546 0.000 0.847 117 D CB -0.185 40.056 40.800 -0.931 0.000 0.942 117 D HN 0.689 nan 8.370 nan 0.000 0.467 118 K N -0.134 120.139 120.400 -0.211 0.000 2.280 118 K HA -0.143 4.190 4.320 0.021 0.000 0.202 118 K C 1.433 178.010 176.600 -0.039 0.000 1.047 118 K CA 1.566 57.836 56.287 -0.028 0.000 0.942 118 K CB -0.414 32.067 32.500 -0.031 0.000 0.739 118 K HN 0.191 nan 8.250 nan 0.000 0.457 119 N N 0.761 119.407 118.700 -0.091 0.000 2.453 119 N HA -0.068 4.684 4.740 0.021 0.000 0.183 119 N C 0.413 175.888 175.510 -0.058 0.000 1.041 119 N CA 1.062 54.072 53.050 -0.066 0.000 0.900 119 N CB -0.070 38.371 38.487 -0.077 0.000 0.961 119 N HN 0.442 nan 8.380 nan 0.000 0.443 120 N N -0.065 118.588 118.700 -0.079 0.000 2.270 120 N HA 0.114 4.867 4.740 0.021 0.000 0.198 120 N C -0.481 174.997 175.510 -0.053 0.000 1.117 120 N CA -0.053 52.956 53.050 -0.068 0.000 0.845 120 N CB 0.514 38.948 38.487 -0.090 0.000 0.980 120 N HN 0.010 nan 8.380 nan 0.000 0.486 121 R N 0.724 121.205 120.500 -0.031 0.000 2.778 121 R HA 0.253 4.606 4.340 0.021 0.000 0.277 121 R C -0.853 175.479 176.300 0.054 0.000 0.977 121 R CA -0.767 55.338 56.100 0.008 0.000 0.950 121 R CB 0.827 31.134 30.300 0.011 0.000 1.165 121 R HN -0.046 nan 8.270 nan 0.000 0.474 122 N N 0.934 119.679 118.700 0.075 0.000 2.602 122 N HA 0.109 4.862 4.740 0.021 0.000 0.238 122 N C -1.205 174.353 175.510 0.081 0.000 1.084 122 N CA -0.178 52.909 53.050 0.063 0.000 0.952 122 N CB 0.115 38.631 38.487 0.047 0.000 1.244 122 N HN 0.435 nan 8.380 nan 0.000 0.512 123 c N 5.970 124.617 118.600 0.077 0.000 3.169 123 c HA 0.328 4.911 4.570 0.021 0.000 0.232 123 c C -0.835 173.282 174.090 0.045 0.000 1.316 123 c CA -0.990 55.385 56.329 0.076 0.000 1.545 123 c CB 0.735 43.320 42.510 0.125 0.000 1.785 123 c HN 0.615 nan 8.230 nan 0.000 0.454 124 P HA -0.140 nan 4.420 nan 0.000 0.219 124 P C 1.165 178.469 177.300 0.007 0.000 1.146 124 P CA 1.466 64.575 63.100 0.014 0.000 0.808 124 P CB 0.287 31.991 31.700 0.007 0.000 0.779 125 K N -0.615 119.789 120.400 0.006 0.000 2.393 125 K HA 0.328 4.660 4.320 0.021 0.000 0.193 125 K C 1.292 177.894 176.600 0.004 0.000 1.026 125 K CA 0.516 56.800 56.287 -0.005 0.000 1.064 125 K CB 0.387 32.877 32.500 -0.016 0.000 0.833 125 K HN 0.283 nan 8.250 nan 0.000 0.521 126 G N -0.047 108.767 108.800 0.023 0.000 2.355 126 G HA2 -0.032 3.941 3.960 0.021 0.000 0.619 126 G HA3 -0.032 3.941 3.960 0.021 0.000 0.619 126 G C -1.597 173.344 174.900 0.068 0.000 1.337 126 G CA -0.937 44.185 45.100 0.036 0.000 0.993 126 G HN -0.121 nan 8.290 nan 0.000 0.599 127 V N -0.366 119.599 119.914 0.085 0.000 2.656 127 V HA 0.794 4.927 4.120 0.021 0.000 0.307 127 V C 0.102 176.273 176.094 0.127 0.000 1.051 127 V CA -0.767 61.619 62.300 0.144 0.000 0.893 127 V CB 1.686 33.615 31.823 0.177 0.000 0.999 127 V HN 1.023 nan 8.190 nan 0.000 0.426 128 V N 2.447 122.459 119.914 0.164 0.000 2.823 128 V HA 0.943 5.076 4.120 0.021 0.000 0.312 128 V C -0.032 176.176 176.094 0.190 0.000 1.072 128 V CA -0.578 61.802 62.300 0.134 0.000 0.937 128 V CB 2.090 33.971 31.823 0.098 0.000 1.013 128 V HN 1.068 nan 8.190 nan 0.000 0.430 129 A N 1.905 124.806 122.820 0.136 0.000 2.374 129 A HA 0.809 5.141 4.320 0.021 0.000 0.305 129 A C -0.541 177.108 177.584 0.108 0.000 1.053 129 A CA -0.502 51.627 52.037 0.152 0.000 0.726 129 A CB 1.891 20.948 19.000 0.095 0.000 1.229 129 A HN 0.724 nan 8.150 nan 0.000 0.431 130 S N 1.795 117.564 115.700 0.115 0.000 2.474 130 S HA 0.637 5.120 4.470 0.021 0.000 0.321 130 S C -1.060 173.595 174.600 0.091 0.000 1.080 130 S CA -0.368 57.884 58.200 0.086 0.000 1.106 130 S CB -0.071 63.169 63.200 0.068 0.000 0.984 130 S HN 0.554 nan 8.310 nan 0.000 0.464 131 L N 4.632 125.902 121.223 0.079 0.000 2.337 131 L HA 0.405 4.758 4.340 0.021 0.000 0.269 131 L C 0.119 177.043 176.870 0.091 0.000 1.018 131 L CA -0.175 54.715 54.840 0.082 0.000 0.876 131 L CB 1.604 43.698 42.059 0.059 0.000 1.236 131 L HN 0.527 nan 8.230 nan 0.000 0.436 132 S N 4.719 120.494 115.700 0.125 0.000 3.548 132 S HA 0.543 5.025 4.470 0.021 0.000 0.195 132 S C -0.324 174.380 174.600 0.172 0.000 1.432 132 S CA -0.450 57.845 58.200 0.158 0.000 1.087 132 S CB -0.559 62.757 63.200 0.193 0.000 1.337 132 S HN 0.401 nan 8.310 nan 0.000 0.505 133 L N -2.158 119.128 121.223 0.105 0.000 2.765 133 L HA 1.093 5.446 4.340 0.021 0.000 0.263 133 L C -0.345 176.573 176.870 0.081 0.000 1.068 133 L CA -0.808 54.078 54.840 0.077 0.000 0.903 133 L CB 0.758 42.859 42.059 0.071 0.000 1.512 133 L HN 0.208 nan 8.230 nan 0.000 0.404 134 G N -2.238 106.623 108.800 0.102 0.000 2.328 134 G HA2 0.669 4.641 3.960 0.021 0.000 0.299 134 G HA3 0.669 4.641 3.960 0.021 0.000 0.299 134 G C -1.099 173.926 174.900 0.209 0.000 1.435 134 G CA 0.199 45.392 45.100 0.157 0.000 0.865 134 G HN 1.466 nan 8.290 nan 0.000 0.601 135 G N -1.540 107.452 108.800 0.321 0.000 2.753 135 G HA2 0.821 4.794 3.960 0.021 0.000 0.303 135 G HA3 0.821 4.794 3.960 0.021 0.000 0.303 135 G C 0.328 175.455 174.900 0.378 0.000 1.242 135 G CA 0.486 45.773 45.100 0.313 0.000 0.810 135 G HN 1.680 nan 8.290 nan 0.000 0.515 136 G N -1.410 107.531 108.800 0.235 0.000 2.614 136 G HA2 0.400 4.372 3.960 0.021 0.000 0.239 136 G HA3 0.400 4.372 3.960 0.021 0.000 0.239 136 G C -0.186 174.814 174.900 0.166 0.000 1.240 136 G CA -0.117 45.036 45.100 0.087 0.000 0.842 136 G HN 0.762 nan 8.290 nan 0.000 0.584 137 Y N 0.608 120.876 120.300 -0.053 0.000 2.904 137 Y HA 0.259 4.821 4.550 0.021 0.000 0.336 137 Y C 0.671 176.592 175.900 0.035 0.000 1.263 137 Y CA 1.250 59.338 58.100 -0.020 0.000 1.547 137 Y CB 0.555 38.974 38.460 -0.068 0.000 1.272 137 Y HN 0.488 nan 8.280 nan 0.000 0.596 138 S N 3.630 118.890 115.700 -0.732 0.000 2.689 138 S HA 0.249 4.732 4.470 0.021 0.000 0.274 138 S C 0.397 174.535 174.600 -0.770 0.000 1.176 138 S CA -0.227 57.654 58.200 -0.531 0.000 1.014 138 S CB 0.539 63.534 63.200 -0.341 0.000 1.071 138 S HN 0.900 nan 8.310 nan 0.000 0.478 139 S N 3.605 118.986 115.700 -0.532 0.000 2.423 139 S HA -0.060 4.423 4.470 0.021 0.000 0.231 139 S C 1.701 176.163 174.600 -0.230 0.000 1.014 139 S CA 1.450 59.457 58.200 -0.322 0.000 0.965 139 S CB -0.419 62.763 63.200 -0.031 0.000 0.785 139 S HN 0.570 nan 8.310 nan 0.000 0.495 140 S N 1.183 116.757 115.700 -0.211 0.000 2.387 140 S HA 0.037 4.520 4.470 0.021 0.000 0.226 140 S C 1.906 176.369 174.600 -0.229 0.000 1.026 140 S CA 1.093 59.191 58.200 -0.170 0.000 0.972 140 S CB -0.433 62.693 63.200 -0.123 0.000 0.814 140 S HN 0.445 nan 8.310 nan 0.000 0.477 141 V N 2.715 122.412 119.914 -0.362 0.000 2.358 141 V HA -0.130 4.003 4.120 0.021 0.000 0.246 141 V C 2.066 177.987 176.094 -0.288 0.000 1.047 141 V CA 1.480 63.532 62.300 -0.413 0.000 1.035 141 V CB -0.820 30.564 31.823 -0.732 0.000 0.658 141 V HN 0.376 nan 8.190 nan 0.000 0.452 142 N N 0.136 118.658 118.700 -0.296 0.000 2.104 142 N HA -0.164 4.589 4.740 0.021 0.000 0.190 142 N C 2.143 177.577 175.510 -0.127 0.000 1.024 142 N CA 1.817 54.751 53.050 -0.193 0.000 0.853 142 N CB -0.592 37.781 38.487 -0.191 0.000 1.008 142 N HN 0.421 nan 8.380 nan 0.000 0.424 143 S N 0.023 115.647 115.700 -0.127 0.000 2.382 143 S HA -0.045 4.438 4.470 0.021 0.000 0.228 143 S C 1.927 176.479 174.600 -0.079 0.000 1.027 143 S CA 1.288 59.437 58.200 -0.084 0.000 0.991 143 S CB -0.313 62.843 63.200 -0.074 0.000 0.823 143 S HN 0.396 nan 8.310 nan 0.000 0.469 144 A N 1.231 123.991 122.820 -0.101 0.000 1.902 144 A HA 0.214 4.546 4.320 0.021 0.000 0.217 144 A C 2.465 180.005 177.584 -0.073 0.000 1.181 144 A CA 1.816 53.801 52.037 -0.087 0.000 0.623 144 A CB -1.341 17.597 19.000 -0.104 0.000 0.818 144 A HN 0.768 nan 8.150 nan 0.000 0.443 145 A N -0.194 122.578 122.820 -0.080 0.000 1.930 145 A HA 0.195 4.528 4.320 0.021 0.000 0.217 145 A C 2.472 180.031 177.584 -0.041 0.000 1.175 145 A CA 1.934 53.937 52.037 -0.056 0.000 0.627 145 A CB -0.916 18.050 19.000 -0.056 0.000 0.815 145 A HN 1.024 nan 8.150 nan 0.000 0.443 146 A N -0.278 122.517 122.820 -0.043 0.000 1.930 146 A HA -0.137 4.196 4.320 0.021 0.000 0.217 146 A C 2.251 179.818 177.584 -0.029 0.000 1.175 146 A CA 1.405 53.424 52.037 -0.029 0.000 0.627 146 A CB -0.429 18.555 19.000 -0.027 0.000 0.815 146 A HN 0.535 nan 8.150 nan 0.000 0.443 147 R N -1.256 119.221 120.500 -0.038 0.000 2.075 147 R HA -0.089 4.264 4.340 0.021 0.000 0.232 147 R C 2.108 178.383 176.300 -0.041 0.000 1.126 147 R CA 1.376 57.453 56.100 -0.038 0.000 0.963 147 R CB -0.569 29.705 30.300 -0.043 0.000 0.858 147 R HN 0.483 nan 8.270 nan 0.000 0.435 148 L N 1.426 122.622 121.223 -0.045 0.000 2.046 148 L HA -0.218 4.135 4.340 0.021 0.000 0.208 148 L C 2.405 179.252 176.870 -0.039 0.000 1.077 148 L CA 1.873 56.682 54.840 -0.052 0.000 0.747 148 L CB -0.594 41.434 42.059 -0.052 0.000 0.896 148 L HN 0.068 nan 8.230 nan 0.000 0.432 149 Q N -0.832 118.954 119.800 -0.025 0.000 2.050 149 Q HA -0.209 4.144 4.340 0.021 0.000 0.202 149 Q C 2.507 178.500 176.000 -0.012 0.000 0.980 149 Q CA 2.301 58.097 55.803 -0.012 0.000 0.840 149 Q CB -0.662 28.073 28.738 -0.004 0.000 0.898 149 Q HN 0.576 nan 8.270 nan 0.000 0.424 150 S N -0.573 115.117 115.700 -0.016 0.000 2.400 150 S HA -0.174 4.309 4.470 0.021 0.000 0.232 150 S C 1.854 176.442 174.600 -0.020 0.000 1.025 150 S CA 1.650 59.840 58.200 -0.016 0.000 0.993 150 S CB -0.662 62.528 63.200 -0.018 0.000 0.808 150 S HN 0.650 nan 8.310 nan 0.000 0.478 151 S N -0.181 115.501 115.700 -0.030 0.000 2.547 151 S HA 0.273 4.756 4.470 0.021 0.000 0.235 151 S C 1.412 175.994 174.600 -0.031 0.000 0.980 151 S CA 1.010 59.187 58.200 -0.038 0.000 0.941 151 S CB -0.545 62.621 63.200 -0.057 0.000 0.763 151 S HN 1.482 nan 8.310 nan 0.000 0.532 152 G N -0.441 108.347 108.800 -0.020 0.000 2.141 152 G HA2 -0.130 3.843 3.960 0.021 0.000 0.164 152 G HA3 -0.130 3.843 3.960 0.021 0.000 0.164 152 G C -0.256 174.644 174.900 -0.001 0.000 1.009 152 G CA -0.218 44.876 45.100 -0.009 0.000 0.677 152 G HN 0.663 nan 8.290 nan 0.000 0.508 153 V N 2.081 121.992 119.914 -0.005 0.000 2.513 153 V HA 0.669 4.801 4.120 0.021 0.000 0.299 153 V C 0.744 176.851 176.094 0.022 0.000 1.035 153 V CA -0.971 61.336 62.300 0.010 0.000 0.889 153 V CB 1.825 33.639 31.823 -0.016 0.000 0.988 153 V HN 0.408 nan 8.190 nan 0.000 0.440 154 M N 5.672 125.296 119.600 0.041 0.000 2.220 154 M HA 0.299 4.792 4.480 0.021 0.000 0.343 154 M C -1.000 175.329 176.300 0.048 0.000 1.470 154 M CA 0.208 55.535 55.300 0.045 0.000 1.161 154 M CB 0.667 33.300 32.600 0.055 0.000 1.737 154 M HN 0.441 nan 8.290 nan 0.000 0.464 155 V N 5.807 125.743 119.914 0.037 0.000 2.383 155 V HA 0.604 4.737 4.120 0.021 0.000 0.275 155 V C 0.242 176.360 176.094 0.039 0.000 1.036 155 V CA -0.743 61.578 62.300 0.035 0.000 0.889 155 V CB 0.882 32.715 31.823 0.017 0.000 0.985 155 V HN 0.911 nan 8.190 nan 0.000 0.459 156 A N 5.436 128.284 122.820 0.047 0.000 2.318 156 A HA 0.893 5.226 4.320 0.021 0.000 0.317 156 A C -0.521 177.089 177.584 0.043 0.000 1.159 156 A CA -0.539 51.526 52.037 0.046 0.000 0.799 156 A CB 1.617 20.650 19.000 0.055 0.000 1.194 156 A HN 1.302 nan 8.150 nan 0.000 0.479 157 V N -0.212 119.722 119.914 0.033 0.000 2.823 157 V HA 0.929 5.062 4.120 0.021 0.000 0.312 157 V C 0.249 176.360 176.094 0.028 0.000 1.072 157 V CA -0.531 61.790 62.300 0.034 0.000 0.937 157 V CB 1.206 33.044 31.823 0.025 0.000 1.013 157 V HN 1.712 nan 8.190 nan 0.000 0.430 158 A N 2.632 125.475 122.820 0.040 0.000 2.425 158 A HA 0.740 5.073 4.320 0.021 0.000 0.249 158 A C 1.450 179.039 177.584 0.008 0.000 1.084 158 A CA 0.177 52.233 52.037 0.032 0.000 0.781 158 A CB 0.801 19.836 19.000 0.058 0.000 1.019 158 A HN 2.131 nan 8.150 nan 0.000 0.490 159 A N 1.727 124.534 122.820 -0.022 0.000 2.014 159 A HA 0.456 4.789 4.320 0.021 0.000 0.218 159 A C 1.458 178.997 177.584 -0.075 0.000 1.163 159 A CA 1.601 53.610 52.037 -0.047 0.000 0.652 159 A CB -0.872 18.072 19.000 -0.094 0.000 0.808 159 A HN 2.837 nan 8.150 nan 0.000 0.449 160 G N -1.399 107.365 108.800 -0.061 0.000 2.515 160 G HA2 -0.010 3.962 3.960 0.021 0.000 0.686 160 G HA3 -0.010 3.962 3.960 0.021 0.000 0.686 160 G C -0.757 174.097 174.900 -0.076 0.000 1.274 160 G CA -0.229 44.785 45.100 -0.144 0.000 0.874 160 G HN 0.317 nan 8.290 nan 0.000 0.631 161 N N 0.943 119.595 118.700 -0.079 0.000 2.535 161 N HA 0.137 4.890 4.740 0.021 0.000 0.294 161 N C 0.419 175.948 175.510 0.031 0.000 1.408 161 N CA -0.413 52.682 53.050 0.074 0.000 0.927 161 N CB 0.331 38.825 38.487 0.010 0.000 1.276 161 N HN 0.569 nan 8.380 nan 0.000 0.505 162 N N 1.045 119.694 118.700 -0.084 0.000 2.214 162 N HA -0.026 4.727 4.740 0.021 0.000 0.214 162 N C -0.030 175.506 175.510 0.043 0.000 1.132 162 N CA -0.147 52.883 53.050 -0.034 0.000 0.856 162 N CB 0.284 38.708 38.487 -0.105 0.000 1.020 162 N HN 0.127 nan 8.380 nan 0.000 0.509 163 N N 1.138 119.887 118.700 0.083 0.000 2.705 163 N HA -0.233 4.520 4.740 0.021 0.000 0.255 163 N C -1.040 174.560 175.510 0.150 0.000 1.008 163 N CA 0.701 53.857 53.050 0.176 0.000 0.742 163 N CB -0.931 37.673 38.487 0.194 0.000 0.906 163 N HN 0.500 nan 8.380 nan 0.000 0.541 164 A N -0.221 122.503 122.820 -0.159 0.000 2.567 164 A HA 0.504 4.837 4.320 0.021 0.000 0.289 164 A C -1.050 176.046 177.584 -0.812 0.000 1.177 164 A CA -0.498 51.340 52.037 -0.332 0.000 0.694 164 A CB 0.945 19.955 19.000 0.018 0.000 1.292 164 A HN 0.283 nan 8.150 nan 0.000 0.425 165 D N 0.820 120.901 120.400 -0.532 0.000 2.371 165 D HA 0.349 5.002 4.640 0.021 0.000 0.256 165 D C 1.236 177.507 176.300 -0.048 0.000 1.193 165 D CA 0.713 54.502 54.000 -0.351 0.000 0.881 165 D CB 1.498 42.249 40.800 -0.082 0.000 1.143 165 D HN 0.582 nan 8.370 nan 0.000 0.473 166 A N 5.010 127.807 122.820 -0.038 0.000 2.216 166 A HA -0.131 4.202 4.320 0.021 0.000 0.214 166 A C 2.019 179.719 177.584 0.193 0.000 1.160 166 A CA 0.654 52.766 52.037 0.126 0.000 0.725 166 A CB -0.147 18.872 19.000 0.033 0.000 0.784 166 A HN 0.659 nan 8.150 nan 0.000 0.472 167 R N -0.313 120.249 120.500 0.103 0.000 2.200 167 R HA -0.113 4.240 4.340 0.021 0.000 0.234 167 R C 0.748 177.081 176.300 0.055 0.000 1.127 167 R CA 1.527 57.670 56.100 0.071 0.000 0.989 167 R CB -0.300 30.010 30.300 0.016 0.000 0.869 167 R HN 0.685 nan 8.270 nan 0.000 0.459 168 N N -1.141 117.573 118.700 0.024 0.000 2.268 168 N HA 0.062 4.815 4.740 0.021 0.000 0.204 168 N C -1.106 174.161 175.510 -0.404 0.000 1.124 168 N CA -0.127 52.797 53.050 -0.209 0.000 0.838 168 N CB 0.545 38.816 38.487 -0.360 0.000 0.994 168 N HN 0.056 nan 8.380 nan 0.000 0.489 169 Y N -0.760 119.623 120.300 0.138 0.000 2.545 169 Y HA 0.517 5.080 4.550 0.023 0.000 0.348 169 Y C -0.176 175.780 175.900 0.093 0.000 1.002 169 Y CA -0.982 57.188 58.100 0.117 0.000 1.039 169 Y CB 1.965 40.464 38.460 0.065 0.000 1.271 169 Y HN -0.271 nan 8.280 nan 0.000 0.467 170 S N 2.129 117.942 115.700 0.188 0.000 2.548 170 S HA 0.357 4.840 4.470 0.021 0.000 0.286 170 S C -2.497 172.111 174.600 0.013 0.000 1.098 170 S CA -1.290 56.913 58.200 0.006 0.000 0.930 170 S CB 2.169 65.236 63.200 -0.221 0.000 1.070 170 S HN 0.470 nan 8.310 nan 0.000 0.480 171 P HA 0.186 nan 4.420 nan 0.000 0.255 171 P C 0.912 178.213 177.300 0.002 0.000 1.301 171 P CA 0.051 63.115 63.100 -0.060 0.000 0.817 171 P CB -0.214 31.445 31.700 -0.069 0.000 1.259 172 A N 1.692 124.541 122.820 0.050 0.000 1.948 172 A HA -0.210 4.123 4.320 0.021 0.000 0.220 172 A C 2.278 179.901 177.584 0.066 0.000 1.177 172 A CA 2.438 54.510 52.037 0.058 0.000 0.636 172 A CB -1.459 17.590 19.000 0.081 0.000 0.815 172 A HN 0.419 nan 8.150 nan 0.000 0.449 173 S N -0.527 115.232 115.700 0.098 0.000 2.603 173 S HA 0.069 4.552 4.470 0.021 0.000 0.220 173 S C 0.555 175.210 174.600 0.092 0.000 0.967 173 S CA 0.529 58.801 58.200 0.120 0.000 0.920 173 S CB -0.213 63.117 63.200 0.217 0.000 0.773 173 S HN 0.501 nan 8.310 nan 0.000 0.529 174 E N 3.076 123.303 120.200 0.045 0.000 2.220 174 E HA 0.261 4.624 4.350 0.021 0.000 0.272 174 E C -1.883 174.734 176.600 0.028 0.000 1.099 174 E CA -2.442 53.973 56.400 0.025 0.000 0.907 174 E CB 0.893 30.585 29.700 -0.013 0.000 1.022 174 E HN 0.109 nan 8.360 nan 0.000 0.428 175 P HA -0.152 nan 4.420 nan 0.000 0.218 175 P C 0.935 178.249 177.300 0.024 0.000 1.149 175 P CA 1.411 64.530 63.100 0.031 0.000 0.817 175 P CB 0.112 31.831 31.700 0.032 0.000 0.785 176 S N -1.386 114.325 115.700 0.018 0.000 2.515 176 S HA 0.002 4.485 4.470 0.021 0.000 0.231 176 S C 1.000 175.610 174.600 0.016 0.000 0.987 176 S CA 0.409 58.618 58.200 0.015 0.000 0.936 176 S CB -1.536 61.670 63.200 0.009 0.000 0.766 176 S HN 0.087 nan 8.310 nan 0.000 0.528 177 V N -1.889 118.033 119.914 0.015 0.000 3.463 177 V HA 0.587 4.720 4.120 0.021 0.000 0.302 177 V C 0.339 176.447 176.094 0.023 0.000 1.097 177 V CA -1.410 60.900 62.300 0.017 0.000 1.003 177 V CB 0.789 32.618 31.823 0.010 0.000 1.229 177 V HN 0.281 nan 8.190 nan 0.000 0.444 178 c N 1.580 120.195 118.600 0.026 0.000 2.223 178 c HA 0.653 5.236 4.570 0.021 0.000 0.324 178 c C 0.600 174.699 174.090 0.015 0.000 1.196 178 c CA 0.027 56.373 56.329 0.028 0.000 1.628 178 c CB -0.946 41.589 42.510 0.042 0.000 2.229 178 c HN 0.994 nan 8.230 nan 0.000 0.486 179 T N 5.234 119.789 114.554 0.001 0.000 2.743 179 T HA 0.405 4.768 4.350 0.021 0.000 0.293 179 T C -0.173 174.488 174.700 -0.066 0.000 0.945 179 T CA -0.168 61.920 62.100 -0.020 0.000 1.030 179 T CB 0.859 69.718 68.868 -0.015 0.000 0.912 179 T HN 0.491 nan 8.240 nan 0.000 0.483 180 V N 3.426 123.295 119.914 -0.074 0.000 2.384 180 V HA 0.675 4.808 4.120 0.021 0.000 0.287 180 V C 0.852 176.819 176.094 -0.212 0.000 1.020 180 V CA -0.806 61.419 62.300 -0.124 0.000 0.850 180 V CB 1.501 33.306 31.823 -0.030 0.000 0.987 180 V HN 0.995 nan 8.190 nan 0.000 0.436 181 G N 2.885 111.375 108.800 -0.517 0.000 2.522 181 G HA2 0.738 4.711 3.960 0.021 0.000 0.304 181 G HA3 0.738 4.711 3.960 0.021 0.000 0.304 181 G C -0.494 174.278 174.900 -0.213 0.000 1.210 181 G CA -0.201 44.516 45.100 -0.637 0.000 0.960 181 G HN 1.080 nan 8.290 nan 0.000 0.497 182 A N -0.306 122.592 122.820 0.131 0.000 2.355 182 A HA 0.832 5.165 4.320 0.021 0.000 0.324 182 A C 0.180 177.970 177.584 0.344 0.000 1.117 182 A CA -0.104 52.093 52.037 0.265 0.000 0.785 182 A CB 1.513 20.670 19.000 0.262 0.000 1.254 182 A HN 1.663 nan 8.150 nan 0.000 0.453 183 S N 0.614 116.482 115.700 0.280 0.000 2.634 183 S HA 0.797 5.280 4.470 0.021 0.000 0.296 183 S C -0.864 173.884 174.600 0.247 0.000 1.104 183 S CA -0.455 57.856 58.200 0.185 0.000 0.920 183 S CB 1.631 64.922 63.200 0.153 0.000 1.111 183 S HN 0.864 nan 8.310 nan 0.000 0.493 184 D N -0.870 119.594 120.400 0.106 0.000 2.494 184 D HA 0.325 4.978 4.640 0.021 0.000 0.259 184 D C 1.062 177.060 176.300 -0.502 0.000 1.109 184 D CA -1.105 52.883 54.000 -0.019 0.000 1.040 184 D CB 0.575 41.355 40.800 -0.033 0.000 1.175 184 D HN 0.685 nan 8.370 nan 0.000 0.584 185 R N -1.012 118.745 120.500 -1.238 0.000 2.328 185 R HA -0.065 4.288 4.340 0.021 0.000 0.207 185 R C 0.158 175.859 176.300 -0.997 0.000 1.056 185 R CA 0.900 55.954 56.100 -1.744 0.000 1.016 185 R CB -0.584 28.471 30.300 -2.075 0.000 0.872 185 R HN 0.416 nan 8.270 nan 0.000 0.471 186 Y N 1.119 121.196 120.300 -0.372 0.000 2.571 186 Y HA 0.219 4.779 4.550 0.017 0.000 0.275 186 Y C -0.292 175.517 175.900 -0.152 0.000 1.179 186 Y CA -0.701 57.270 58.100 -0.214 0.000 1.242 186 Y CB 0.361 38.716 38.460 -0.174 0.000 1.126 186 Y HN 0.089 nan 8.280 nan 0.000 0.524 187 D N 0.534 120.893 120.400 -0.068 0.000 2.800 187 D HA -0.212 4.441 4.640 0.021 0.000 0.232 187 D C -0.151 176.115 176.300 -0.057 0.000 1.137 187 D CA 0.631 54.606 54.000 -0.042 0.000 0.718 187 D CB -0.859 39.920 40.800 -0.035 0.000 1.084 187 D HN 0.414 nan 8.370 nan 0.000 0.432 188 R N 0.073 120.544 120.500 -0.048 0.000 2.604 188 R HA 0.476 4.829 4.340 0.021 0.000 0.287 188 R C 0.731 176.968 176.300 -0.106 0.000 0.970 188 R CA -0.916 55.137 56.100 -0.077 0.000 0.946 188 R CB 1.668 31.938 30.300 -0.051 0.000 1.127 188 R HN 0.023 nan 8.270 nan 0.000 0.473 189 R N 1.214 121.621 120.500 -0.155 0.000 2.570 189 R HA 0.024 4.377 4.340 0.021 0.000 0.277 189 R C -0.592 175.636 176.300 -0.119 0.000 1.039 189 R CA 0.232 56.248 56.100 -0.139 0.000 1.065 189 R CB 0.530 30.757 30.300 -0.121 0.000 0.964 189 R HN 0.561 nan 8.270 nan 0.000 0.428 190 S N 2.140 117.738 115.700 -0.170 0.000 2.558 190 S HA -0.076 4.406 4.470 0.021 0.000 0.288 190 S C 1.483 175.785 174.600 -0.497 0.000 1.318 190 S CA 0.089 58.016 58.200 -0.455 0.000 1.056 190 S CB 1.314 63.946 63.200 -0.946 0.000 0.853 190 S HN 0.825 nan 8.310 nan 0.000 0.505 191 S N 2.279 117.759 115.700 -0.367 0.000 2.419 191 S HA -0.176 4.307 4.470 0.021 0.000 0.235 191 S C 1.300 175.863 174.600 -0.061 0.000 1.019 191 S CA 1.299 59.419 58.200 -0.134 0.000 0.982 191 S CB -0.669 62.530 63.200 -0.002 0.000 0.789 191 S HN 0.824 nan 8.310 nan 0.000 0.490 192 F N 1.342 121.345 119.950 0.089 0.000 2.776 192 F HA 0.518 5.056 4.527 0.019 0.000 0.300 192 F C 0.900 176.749 175.800 0.082 0.000 1.116 192 F CA -0.681 57.364 58.000 0.075 0.000 1.375 192 F CB -0.882 38.150 39.000 0.054 0.000 1.109 192 F HN 0.124 nan 8.300 nan 0.000 0.585 193 S N 1.650 117.291 115.700 -0.098 0.000 2.533 193 S HA 0.113 4.596 4.470 0.021 0.000 0.282 193 S C 0.211 174.910 174.600 0.165 0.000 1.304 193 S CA -0.440 57.823 58.200 0.105 0.000 1.063 193 S CB -0.313 62.927 63.200 0.067 0.000 0.881 193 S HN 0.503 nan 8.310 nan 0.000 0.493 194 N N 2.025 120.769 118.700 0.072 0.000 2.371 194 N HA 0.358 5.111 4.740 0.021 0.000 0.243 194 N C -0.691 174.859 175.510 0.067 0.000 1.287 194 N CA 0.172 53.187 53.050 -0.059 0.000 0.911 194 N CB 0.330 38.712 38.487 -0.174 0.000 1.142 194 N HN 0.728 nan 8.380 nan 0.000 0.451 195 Y N -2.441 117.903 120.300 0.073 0.000 2.889 195 Y HA 0.832 5.395 4.550 0.021 0.000 0.317 195 Y C 0.047 175.997 175.900 0.084 0.000 1.414 195 Y CA -0.928 57.234 58.100 0.104 0.000 1.091 195 Y CB 0.748 39.293 38.460 0.142 0.000 1.358 195 Y HN 0.700 nan 8.280 nan 0.000 0.487 196 G N -0.370 108.639 108.800 0.348 0.000 2.355 196 G HA2 0.216 4.189 3.960 0.021 0.000 0.619 196 G HA3 0.216 4.189 3.960 0.021 0.000 0.619 196 G C 0.189 175.170 174.900 0.135 0.000 1.337 196 G CA -0.213 45.015 45.100 0.214 0.000 0.993 196 G HN 1.489 nan 8.290 nan 0.000 0.599 197 S N -1.292 114.467 115.700 0.098 0.000 2.442 197 S HA -0.044 4.439 4.470 0.021 0.000 0.236 197 S C 2.253 176.883 174.600 0.050 0.000 1.007 197 S CA 2.075 60.312 58.200 0.062 0.000 0.965 197 S CB 0.180 63.410 63.200 0.050 0.000 0.773 197 S HN 1.710 nan 8.310 nan 0.000 0.504 198 V N 0.678 120.622 119.914 0.050 0.000 3.041 198 V HA 0.234 4.366 4.120 0.021 0.000 0.260 198 V C 0.639 176.747 176.094 0.023 0.000 1.105 198 V CA 0.398 62.721 62.300 0.039 0.000 1.125 198 V CB -0.646 31.204 31.823 0.046 0.000 0.730 198 V HN 0.403 nan 8.190 nan 0.000 0.479 199 L N 0.929 122.162 121.223 0.017 0.000 2.485 199 L HA 0.109 4.462 4.340 0.021 0.000 0.275 199 L C 1.339 178.207 176.870 -0.004 0.000 1.207 199 L CA 1.007 55.829 54.840 -0.030 0.000 0.855 199 L CB 0.317 42.330 42.059 -0.077 0.000 1.114 199 L HN 0.226 nan 8.230 nan 0.000 0.485 200 D N 1.991 122.379 120.400 -0.020 0.000 2.380 200 D HA 0.233 4.885 4.640 0.021 0.000 0.212 200 D C 0.014 176.336 176.300 0.038 0.000 1.021 200 D CA 0.662 54.673 54.000 0.017 0.000 0.884 200 D CB 1.143 41.955 40.800 0.021 0.000 1.001 200 D HN 0.285 nan 8.370 nan 0.000 0.506 201 I N -0.836 119.732 120.570 -0.003 0.000 2.897 201 I HA 0.267 4.450 4.170 0.021 0.000 0.299 201 I C -1.975 174.113 176.117 -0.049 0.000 1.527 201 I CA -0.648 60.690 61.300 0.064 0.000 0.979 201 I CB 1.888 39.931 38.000 0.071 0.000 1.360 201 I HN -0.356 nan 8.210 nan 0.000 0.495 202 F N 3.084 123.062 119.950 0.047 0.000 2.507 202 F HA 0.890 5.429 4.527 0.021 0.000 0.327 202 F C 0.745 176.564 175.800 0.033 0.000 1.068 202 F CA -0.116 57.910 58.000 0.043 0.000 0.965 202 F CB 2.191 41.212 39.000 0.036 0.000 1.192 202 F HN 0.492 nan 8.300 nan 0.000 0.476 203 G N 1.173 110.083 108.800 0.183 0.000 2.694 203 G HA2 0.619 4.592 3.960 0.021 0.000 0.290 203 G HA3 0.619 4.592 3.960 0.021 0.000 0.290 203 G C -3.292 171.596 174.900 -0.020 0.000 1.386 203 G CA -1.977 43.149 45.100 0.043 0.000 0.872 203 G HN 0.225 nan 8.290 nan 0.000 0.475 204 P HA 0.247 nan 4.420 nan 0.000 0.267 204 P C 0.597 177.786 177.300 -0.185 0.000 1.209 204 P CA 0.403 63.291 63.100 -0.354 0.000 0.763 204 P CB 1.346 32.334 31.700 -1.187 0.000 0.816 205 G N 1.616 110.517 108.800 0.168 0.000 3.314 205 G HA2 0.046 4.019 3.960 0.021 0.000 0.230 205 G HA3 0.046 4.019 3.960 0.021 0.000 0.230 205 G C -0.150 175.009 174.900 0.431 0.000 1.058 205 G CA 0.118 45.386 45.100 0.281 0.000 0.926 205 G HN 0.418 nan 8.290 nan 0.000 0.564 206 T N 2.185 117.033 114.554 0.490 0.000 2.767 206 T HA 0.442 4.805 4.350 0.021 0.000 0.284 206 T C -0.699 174.291 174.700 0.482 0.000 0.973 206 T CA -0.103 62.279 62.100 0.469 0.000 0.996 206 T CB 1.365 70.440 68.868 0.345 0.000 0.927 206 T HN 0.168 nan 8.240 nan 0.000 0.456 207 D N 2.083 122.683 120.400 0.332 0.000 2.828 207 D HA -0.128 4.525 4.640 0.021 0.000 0.241 207 D C -0.529 175.979 176.300 0.347 0.000 1.142 207 D CA 0.488 54.664 54.000 0.292 0.000 0.755 207 D CB -0.770 40.187 40.800 0.262 0.000 1.014 207 D HN 0.335 nan 8.370 nan 0.000 0.420 208 I N 1.216 121.927 120.570 0.236 0.000 2.312 208 I HA 0.239 4.422 4.170 0.021 0.000 0.290 208 I C 0.733 176.947 176.117 0.162 0.000 1.008 208 I CA -0.867 60.531 61.300 0.163 0.000 1.226 208 I CB 1.130 39.249 38.000 0.199 0.000 1.371 208 I HN 0.072 nan 8.210 nan 0.000 0.468 209 L N 6.666 127.916 121.223 0.045 0.000 2.331 209 L HA 0.538 4.891 4.340 0.021 0.000 0.278 209 L C 0.170 176.824 176.870 -0.360 0.000 1.106 209 L CA 0.999 55.793 54.840 -0.076 0.000 0.824 209 L CB 1.099 43.131 42.059 -0.046 0.000 1.142 209 L HN 0.737 nan 8.230 nan 0.000 0.443 210 S N 1.532 116.856 115.700 -0.628 0.000 2.727 210 S HA 0.611 5.094 4.470 0.021 0.000 0.278 210 S C -0.827 173.305 174.600 -0.781 0.000 1.186 210 S CA -0.088 57.537 58.200 -0.958 0.000 0.836 210 S CB 0.801 63.282 63.200 -1.199 0.000 1.186 210 S HN 0.896 nan 8.310 nan 0.000 0.499 211 T N 0.603 114.794 114.554 -0.606 0.000 2.900 211 T HA 0.407 4.770 4.350 0.021 0.000 0.307 211 T C -0.414 174.334 174.700 0.080 0.000 1.065 211 T CA -0.253 61.623 62.100 -0.373 0.000 1.105 211 T CB 0.369 68.835 68.868 -0.671 0.000 0.979 211 T HN 0.549 nan 8.240 nan 0.000 0.544 212 W N 2.285 123.575 121.300 -0.017 0.000 3.047 212 W HA 0.494 5.169 4.660 0.025 0.000 0.341 212 W C -0.497 176.118 176.519 0.161 0.000 1.225 212 W CA -1.637 55.761 57.345 0.089 0.000 1.150 212 W CB 1.598 31.101 29.460 0.071 0.000 1.470 212 W HN 0.914 nan 8.180 nan 0.000 0.578 213 I N 0.723 121.147 120.570 -0.244 0.000 3.060 213 I HA 0.498 4.681 4.170 0.021 0.000 0.285 213 I C 1.120 177.298 176.117 0.100 0.000 1.190 213 I CA 0.987 62.239 61.300 -0.080 0.000 1.363 213 I CB 0.141 38.002 38.000 -0.232 0.000 1.396 213 I HN 0.755 nan 8.210 nan 0.000 0.607 214 G N 2.235 111.064 108.800 0.048 0.000 2.160 214 G HA2 -0.048 3.924 3.960 0.021 0.000 0.251 214 G HA3 -0.048 3.924 3.960 0.021 0.000 0.251 214 G C 0.937 175.829 174.900 -0.013 0.000 1.008 214 G CA 0.292 45.414 45.100 0.037 0.000 0.724 214 G HN 2.232 nan 8.290 nan 0.000 0.514 215 G N -1.469 107.267 108.800 -0.108 0.000 2.249 215 G HA2 0.105 4.078 3.960 0.021 0.000 0.273 215 G HA3 0.105 4.078 3.960 0.021 0.000 0.273 215 G C 0.782 175.577 174.900 -0.175 0.000 1.036 215 G CA 1.601 46.422 45.100 -0.464 0.000 0.824 215 G HN 2.399 nan 8.290 nan 0.000 0.504 216 S N -1.425 114.368 115.700 0.156 0.000 2.753 216 S HA 0.941 5.424 4.470 0.021 0.000 0.302 216 S C 0.041 174.812 174.600 0.284 0.000 1.104 216 S CA 0.440 58.764 58.200 0.208 0.000 0.968 216 S CB 2.386 65.698 63.200 0.186 0.000 1.278 216 S HN 1.631 nan 8.310 nan 0.000 0.549 217 T N -1.795 112.839 114.554 0.133 0.000 2.883 217 T HA 0.853 5.216 4.350 0.021 0.000 0.301 217 T C -0.895 173.771 174.700 -0.057 0.000 1.158 217 T CA -1.064 61.031 62.100 -0.009 0.000 1.007 217 T CB 1.729 70.495 68.868 -0.169 0.000 1.186 217 T HN 1.242 nan 8.240 nan 0.000 0.499 218 R N -0.683 119.758 120.500 -0.099 0.000 2.728 218 R HA 0.715 5.067 4.340 0.021 0.000 0.274 218 R C -1.701 174.558 176.300 -0.067 0.000 1.032 218 R CA -0.923 55.069 56.100 -0.180 0.000 0.866 218 R CB 1.188 31.209 30.300 -0.466 0.000 1.263 218 R HN 0.649 nan 8.270 nan 0.000 0.475 219 S N 1.639 117.283 115.700 -0.094 0.000 2.433 219 S HA 0.674 5.157 4.470 0.021 0.000 0.310 219 S C -0.011 174.530 174.600 -0.097 0.000 1.097 219 S CA -0.779 57.418 58.200 -0.005 0.000 1.103 219 S CB 0.172 63.382 63.200 0.017 0.000 0.992 219 S HN 0.515 nan 8.310 nan 0.000 0.469 220 I N 1.101 121.601 120.570 -0.116 0.000 3.239 220 I HA 0.791 4.974 4.170 0.021 0.000 0.314 220 I C -0.662 175.415 176.117 -0.066 0.000 1.126 220 I CA -0.915 60.273 61.300 -0.187 0.000 0.973 220 I CB 2.131 39.912 38.000 -0.366 0.000 1.252 220 I HN 0.418 nan 8.210 nan 0.000 0.463 221 S N 0.324 115.980 115.700 -0.074 0.000 2.542 221 S HA 0.988 5.471 4.470 0.021 0.000 0.293 221 S C -0.290 174.183 174.600 -0.212 0.000 1.089 221 S CA -0.319 57.877 58.200 -0.006 0.000 0.961 221 S CB 1.777 65.025 63.200 0.081 0.000 1.062 221 S HN 1.328 nan 8.310 nan 0.000 0.483 222 G N 0.303 109.048 108.800 -0.092 0.000 2.347 222 G HA2 0.277 4.250 3.960 0.021 0.000 0.303 222 G HA3 0.277 4.250 3.960 0.021 0.000 0.303 222 G C 0.258 175.295 174.900 0.227 0.000 1.481 222 G CA -0.037 44.925 45.100 -0.229 0.000 0.914 222 G HN 0.730 nan 8.290 nan 0.000 0.638 223 T N -1.901 112.814 114.554 0.267 0.000 3.072 223 T HA 0.043 4.406 4.350 0.021 0.000 0.266 223 T C 2.212 176.997 174.700 0.141 0.000 1.127 223 T CA 2.051 64.288 62.100 0.228 0.000 1.107 223 T CB 0.067 69.028 68.868 0.156 0.000 0.910 223 T HN 0.445 nan 8.240 nan 0.000 0.513 224 S N 0.885 116.657 115.700 0.121 0.000 2.423 224 S HA 0.093 4.575 4.470 0.021 0.000 0.231 224 S C 1.727 176.384 174.600 0.094 0.000 1.014 224 S CA 0.905 59.177 58.200 0.120 0.000 0.965 224 S CB -0.353 62.966 63.200 0.197 0.000 0.785 224 S HN 0.378 nan 8.310 nan 0.000 0.495 225 M N 0.577 120.251 119.600 0.124 0.000 2.388 225 M HA 0.264 4.757 4.480 0.021 0.000 0.265 225 M C 2.069 178.518 176.300 0.249 0.000 1.088 225 M CA 0.688 56.090 55.300 0.170 0.000 1.134 225 M CB -0.565 32.151 32.600 0.193 0.000 1.384 225 M HN 0.275 nan 8.290 nan 0.000 0.447 226 A N -0.718 122.227 122.820 0.207 0.000 1.929 226 A HA -0.098 4.234 4.320 0.021 0.000 0.216 226 A C 2.234 179.921 177.584 0.171 0.000 1.176 226 A CA 1.994 54.139 52.037 0.180 0.000 0.628 226 A CB -1.158 17.912 19.000 0.118 0.000 0.816 226 A HN 0.422 nan 8.150 nan 0.000 0.444 227 T N 1.066 115.692 114.554 0.121 0.000 2.635 227 T HA -0.114 4.249 4.350 0.021 0.000 0.267 227 T C -0.236 174.511 174.700 0.078 0.000 1.040 227 T CA 1.917 64.069 62.100 0.086 0.000 1.156 227 T CB -1.215 67.697 68.868 0.073 0.000 0.863 227 T HN 0.496 nan 8.240 nan 0.000 0.430 228 P HA -0.093 nan 4.420 nan 0.000 0.222 228 P C 0.776 178.043 177.300 -0.056 0.000 1.147 228 P CA 1.365 64.456 63.100 -0.014 0.000 0.790 228 P CB -0.160 31.502 31.700 -0.063 0.000 0.780 229 H N -0.501 118.544 119.070 -0.042 0.000 2.353 229 H HA -0.070 4.497 4.556 0.019 0.000 0.300 229 H C 2.034 177.343 175.328 -0.031 0.000 1.090 229 H CA 1.461 57.465 56.048 -0.073 0.000 1.327 229 H CB -0.762 28.942 29.762 -0.097 0.000 1.383 229 H HN -0.111 nan 8.280 nan 0.000 0.508 230 V N 0.345 120.338 119.914 0.132 0.000 2.379 230 V HA -0.202 3.931 4.120 0.021 0.000 0.245 230 V C 2.520 178.663 176.094 0.082 0.000 1.044 230 V CA 1.454 63.815 62.300 0.101 0.000 1.036 230 V CB -0.874 31.002 31.823 0.089 0.000 0.664 230 V HN 0.567 nan 8.190 nan 0.000 0.453 231 A N 0.682 123.540 122.820 0.063 0.000 1.877 231 A HA -0.106 4.226 4.320 0.021 0.000 0.216 231 A C 2.420 180.034 177.584 0.049 0.000 1.186 231 A CA 2.018 54.089 52.037 0.056 0.000 0.620 231 A CB -1.264 17.765 19.000 0.047 0.000 0.822 231 A HN 0.517 nan 8.150 nan 0.000 0.443 232 G N -0.301 108.510 108.800 0.018 0.000 2.418 232 G HA2 -0.142 3.831 3.960 0.021 0.000 0.217 232 G HA3 -0.142 3.831 3.960 0.021 0.000 0.217 232 G C 1.488 176.429 174.900 0.068 0.000 1.158 232 G CA 1.198 46.304 45.100 0.010 0.000 0.771 232 G HN 0.496 nan 8.290 nan 0.000 0.545 233 L N 1.408 122.675 121.223 0.072 0.000 2.046 233 L HA 0.130 4.483 4.340 0.021 0.000 0.208 233 L C 3.048 180.040 176.870 0.204 0.000 1.077 233 L CA 2.140 57.057 54.840 0.129 0.000 0.747 233 L CB -0.742 41.388 42.059 0.117 0.000 0.896 233 L HN 0.234 nan 8.230 nan 0.000 0.432 234 A N -0.379 122.530 122.820 0.148 0.000 1.883 234 A HA -0.149 4.184 4.320 0.021 0.000 0.217 234 A C 2.478 180.131 177.584 0.115 0.000 1.186 234 A CA 2.048 54.163 52.037 0.130 0.000 0.624 234 A CB -1.289 17.771 19.000 0.100 0.000 0.822 234 A HN 0.590 nan 8.150 nan 0.000 0.444 235 A N -1.442 121.443 122.820 0.108 0.000 1.908 235 A HA -0.162 4.171 4.320 0.021 0.000 0.218 235 A C 2.167 179.817 177.584 0.110 0.000 1.181 235 A CA 1.783 53.872 52.037 0.086 0.000 0.627 235 A CB -0.909 18.129 19.000 0.064 0.000 0.818 235 A HN 0.821 nan 8.150 nan 0.000 0.445 236 Y N 0.467 120.782 120.300 0.026 0.000 2.181 236 Y HA -0.169 4.395 4.550 0.024 0.000 0.288 236 Y C 1.913 177.834 175.900 0.035 0.000 1.146 236 Y CA 2.003 60.126 58.100 0.038 0.000 1.164 236 Y CB -0.250 38.248 38.460 0.062 0.000 0.982 236 Y HN 0.212 nan 8.280 nan 0.000 0.515 237 L N -0.527 120.767 121.223 0.118 0.000 2.141 237 L HA -0.215 4.138 4.340 0.021 0.000 0.209 237 L C 2.408 179.207 176.870 -0.120 0.000 1.094 237 L CA 1.316 56.142 54.840 -0.024 0.000 0.763 237 L CB -0.439 41.666 42.059 0.077 0.000 0.908 237 L HN 0.348 nan 8.230 nan 0.000 0.437 238 M N -1.175 118.386 119.600 -0.065 0.000 2.200 238 M HA -0.142 4.351 4.480 0.021 0.000 0.265 238 M C 2.253 178.504 176.300 -0.083 0.000 1.066 238 M CA 1.615 56.872 55.300 -0.072 0.000 1.127 238 M CB -0.543 32.042 32.600 -0.026 0.000 1.379 238 M HN 0.108 nan 8.290 nan 0.000 0.420 239 T N 1.132 115.632 114.554 -0.089 0.000 2.788 239 T HA -0.052 4.311 4.350 0.021 0.000 0.268 239 T C 1.708 176.329 174.700 -0.131 0.000 1.044 239 T CA 1.052 63.094 62.100 -0.096 0.000 1.139 239 T CB -0.215 68.598 68.868 -0.092 0.000 0.867 239 T HN 0.319 nan 8.240 nan 0.000 0.454 240 L N 0.168 121.272 121.223 -0.197 0.000 2.465 240 L HA 0.152 4.505 4.340 0.021 0.000 0.224 240 L C 1.939 178.729 176.870 -0.132 0.000 1.145 240 L CA 0.585 55.312 54.840 -0.188 0.000 0.834 240 L CB -0.444 41.459 42.059 -0.260 0.000 0.944 240 L HN 0.510 nan 8.230 nan 0.000 0.451 241 G N -0.011 108.712 108.800 -0.128 0.000 2.136 241 G HA2 -0.298 3.675 3.960 0.021 0.000 0.242 241 G HA3 -0.298 3.675 3.960 0.021 0.000 0.242 241 G C 0.926 175.739 174.900 -0.145 0.000 0.989 241 G CA 0.439 45.472 45.100 -0.111 0.000 0.682 241 G HN 0.372 nan 8.290 nan 0.000 0.522 242 K N -0.795 119.477 120.400 -0.213 0.000 2.305 242 K HA 0.186 4.519 4.320 0.021 0.000 0.199 242 K C 1.124 177.409 176.600 -0.525 0.000 1.047 242 K CA 1.248 57.335 56.287 -0.335 0.000 0.976 242 K CB 0.315 32.591 32.500 -0.374 0.000 0.765 242 K HN 0.396 nan 8.250 nan 0.000 0.474 243 T N -0.347 113.968 114.554 -0.400 0.000 2.739 243 T HA 0.203 4.566 4.350 0.021 0.000 0.303 243 T C -1.283 173.328 174.700 -0.148 0.000 1.389 243 T CA -0.721 61.187 62.100 -0.320 0.000 1.001 243 T CB 1.752 70.343 68.868 -0.463 0.000 1.436 243 T HN 0.193 nan 8.240 nan 0.000 0.500 244 T N -0.618 113.889 114.554 -0.078 0.000 2.905 244 T HA 0.761 5.124 4.350 0.021 0.000 0.283 244 T C 1.601 176.296 174.700 -0.009 0.000 1.031 244 T CA -0.030 62.048 62.100 -0.036 0.000 1.002 244 T CB 0.989 69.844 68.868 -0.021 0.000 1.200 244 T HN 0.808 nan 8.240 nan 0.000 0.560 245 A N 0.364 123.187 122.820 0.004 0.000 1.933 245 A HA 0.241 4.574 4.320 0.021 0.000 0.218 245 A C 2.538 180.136 177.584 0.024 0.000 1.175 245 A CA 1.853 53.901 52.037 0.019 0.000 0.628 245 A CB -1.542 17.471 19.000 0.021 0.000 0.814 245 A HN 1.268 nan 8.150 nan 0.000 0.444 246 A N -0.135 122.696 122.820 0.018 0.000 2.015 246 A HA 0.007 4.340 4.320 0.021 0.000 0.219 246 A C 2.171 179.776 177.584 0.034 0.000 1.163 246 A CA 2.072 54.121 52.037 0.021 0.000 0.646 246 A CB -0.484 18.525 19.000 0.015 0.000 0.806 246 A HN 1.044 nan 8.150 nan 0.000 0.448 247 S N -2.020 113.703 115.700 0.039 0.000 2.603 247 S HA 0.542 5.025 4.470 0.021 0.000 0.232 247 S C 1.592 176.253 174.600 0.101 0.000 1.016 247 S CA 0.606 58.845 58.200 0.065 0.000 0.976 247 S CB 0.178 63.416 63.200 0.063 0.000 0.921 247 S HN 0.685 nan 8.310 nan 0.000 0.516 248 A N 1.166 124.035 122.820 0.083 0.000 1.908 248 A HA -0.111 4.222 4.320 0.021 0.000 0.218 248 A C 2.386 180.067 177.584 0.163 0.000 1.181 248 A CA 1.547 53.656 52.037 0.120 0.000 0.627 248 A CB -1.504 17.545 19.000 0.082 0.000 0.818 248 A HN 0.700 nan 8.150 nan 0.000 0.445 249 c N -0.678 117.991 118.600 0.115 0.000 2.432 249 c HA -0.092 4.491 4.570 0.021 0.000 0.277 249 c C 2.850 177.005 174.090 0.109 0.000 1.249 249 c CA 1.483 57.874 56.329 0.103 0.000 1.725 249 c CB -1.222 41.331 42.510 0.071 0.000 2.028 249 c HN 0.698 nan 8.230 nan 0.000 0.477 250 R N -1.367 119.198 120.500 0.108 0.000 2.081 250 R HA -0.183 4.170 4.340 0.021 0.000 0.235 250 R C 2.312 178.683 176.300 0.117 0.000 1.131 250 R CA 2.207 58.365 56.100 0.097 0.000 0.960 250 R CB -0.875 29.480 30.300 0.090 0.000 0.856 250 R HN 0.730 nan 8.270 nan 0.000 0.436 251 Y N 1.050 121.379 120.300 0.049 0.000 2.181 251 Y HA -0.173 4.390 4.550 0.021 0.000 0.288 251 Y C 1.972 177.913 175.900 0.068 0.000 1.146 251 Y CA 1.865 59.997 58.100 0.054 0.000 1.164 251 Y CB -0.150 38.340 38.460 0.050 0.000 0.982 251 Y HN 0.032 nan 8.280 nan 0.000 0.515 252 I N -0.090 120.587 120.570 0.178 0.000 2.226 252 I HA -0.336 3.847 4.170 0.021 0.000 0.245 252 I C 2.642 178.783 176.117 0.040 0.000 1.100 252 I CA 1.240 62.609 61.300 0.115 0.000 1.374 252 I CB -0.681 37.418 38.000 0.165 0.000 1.057 252 I HN 0.339 nan 8.210 nan 0.000 0.413 253 A N 0.269 123.117 122.820 0.046 0.000 1.902 253 A HA -0.232 4.101 4.320 0.021 0.000 0.217 253 A C 1.942 179.526 177.584 0.000 0.000 1.181 253 A CA 1.983 54.043 52.037 0.039 0.000 0.623 253 A CB -0.537 18.491 19.000 0.047 0.000 0.818 253 A HN 0.325 nan 8.150 nan 0.000 0.443 254 D N -0.529 119.840 120.400 -0.051 0.000 2.178 254 D HA -0.081 4.572 4.640 0.021 0.000 0.202 254 D C 1.841 178.071 176.300 -0.116 0.000 0.974 254 D CA 1.885 55.834 54.000 -0.084 0.000 0.841 254 D CB -0.265 40.465 40.800 -0.117 0.000 0.953 254 D HN 0.612 nan 8.370 nan 0.000 0.478 255 T N -2.365 112.080 114.554 -0.183 0.000 3.145 255 T HA 0.560 4.923 4.350 0.021 0.000 0.255 255 T C 0.712 175.457 174.700 0.074 0.000 1.039 255 T CA -0.330 61.696 62.100 -0.124 0.000 0.928 255 T CB 0.282 68.957 68.868 -0.323 0.000 1.029 255 T HN 0.046 nan 8.240 nan 0.000 0.554 256 A N 1.714 124.579 122.820 0.076 0.000 2.346 256 A HA 0.438 4.771 4.320 0.021 0.000 0.252 256 A C 0.215 177.869 177.584 0.118 0.000 1.089 256 A CA -0.611 51.512 52.037 0.143 0.000 0.797 256 A CB -0.226 18.835 19.000 0.101 0.000 1.047 256 A HN 0.598 nan 8.150 nan 0.000 0.494 257 N N 0.409 119.150 118.700 0.068 0.000 2.475 257 N HA 0.264 5.017 4.740 0.021 0.000 0.267 257 N C -0.717 174.785 175.510 -0.014 0.000 1.169 257 N CA 0.266 53.283 53.050 -0.054 0.000 0.947 257 N CB 0.532 38.934 38.487 -0.142 0.000 1.061 257 N HN 0.491 nan 8.380 nan 0.000 0.466 258 K N 1.214 121.601 120.400 -0.022 0.000 2.244 258 K HA 0.395 4.728 4.320 0.021 0.000 0.260 258 K C 0.641 177.224 176.600 -0.028 0.000 0.951 258 K CA -0.781 55.498 56.287 -0.013 0.000 0.826 258 K CB 1.851 34.348 32.500 -0.004 0.000 1.108 258 K HN 0.704 nan 8.250 nan 0.000 0.433 259 G N 2.390 111.170 108.800 -0.033 0.000 2.162 259 G HA2 -0.242 3.731 3.960 0.021 0.000 0.260 259 G HA3 -0.242 3.731 3.960 0.021 0.000 0.260 259 G C 0.241 175.110 174.900 -0.052 0.000 0.976 259 G CA 0.305 45.380 45.100 -0.041 0.000 0.655 259 G HN 0.724 nan 8.290 nan 0.000 0.533 260 D N -0.109 120.255 120.400 -0.060 0.000 2.333 260 D HA 0.148 4.800 4.640 0.021 0.000 0.208 260 D C 1.658 177.912 176.300 -0.077 0.000 0.984 260 D CA 0.303 54.266 54.000 -0.062 0.000 0.873 260 D CB 0.224 40.989 40.800 -0.059 0.000 0.935 260 D HN 0.504 nan 8.370 nan 0.000 0.521 261 L N 0.928 122.082 121.223 -0.115 0.000 2.375 261 L HA 0.222 4.575 4.340 0.021 0.000 0.271 261 L C 0.889 177.672 176.870 -0.144 0.000 1.107 261 L CA -0.424 54.318 54.840 -0.163 0.000 0.806 261 L CB 1.291 43.167 42.059 -0.305 0.000 1.146 261 L HN -0.108 nan 8.230 nan 0.000 0.447 262 S N 0.579 116.199 115.700 -0.133 0.000 2.704 262 S HA 0.386 4.869 4.470 0.021 0.000 0.305 262 S C 0.233 174.756 174.600 -0.128 0.000 1.107 262 S CA -0.672 57.464 58.200 -0.108 0.000 0.993 262 S CB 1.547 64.701 63.200 -0.077 0.000 1.110 262 S HN 0.721 nan 8.310 nan 0.000 0.534 263 N N -0.383 118.255 118.700 -0.103 0.000 2.735 263 N HA -0.123 4.630 4.740 0.021 0.000 0.248 263 N C -1.065 174.368 175.510 -0.130 0.000 1.083 263 N CA 0.443 53.430 53.050 -0.104 0.000 0.703 263 N CB -1.470 36.960 38.487 -0.094 0.000 1.005 263 N HN 0.652 nan 8.380 nan 0.000 0.550 264 I N 1.232 121.723 120.570 -0.131 0.000 2.304 264 I HA 0.339 4.522 4.170 0.021 0.000 0.291 264 I C -1.527 174.538 176.117 -0.085 0.000 1.018 264 I CA -1.819 59.404 61.300 -0.127 0.000 1.260 264 I CB 0.625 38.532 38.000 -0.155 0.000 1.390 264 I HN 0.010 nan 8.210 nan 0.000 0.475 265 P HA 0.084 nan 4.420 nan 0.000 0.269 265 P C -0.239 177.074 177.300 0.021 0.000 1.209 265 P CA -0.282 62.757 63.100 -0.103 0.000 0.776 265 P CB 0.364 31.875 31.700 -0.316 0.000 0.876 266 F N 2.029 121.951 119.950 -0.046 0.000 2.629 266 F HA 0.255 4.795 4.527 0.021 0.000 0.377 266 F C 1.613 177.428 175.800 0.024 0.000 1.101 266 F CA 2.191 60.186 58.000 -0.008 0.000 1.301 266 F CB -0.095 38.900 39.000 -0.008 0.000 1.062 266 F HN 0.666 nan 8.300 nan 0.000 0.583 267 G N 2.740 111.237 108.800 -0.506 0.000 2.194 267 G HA2 -0.218 3.755 3.960 0.021 0.000 0.236 267 G HA3 -0.218 3.755 3.960 0.021 0.000 0.236 267 G C 0.223 175.072 174.900 -0.085 0.000 0.987 267 G CA 0.045 44.996 45.100 -0.247 0.000 0.635 267 G HN 0.850 nan 8.290 nan 0.000 0.520 268 T N 1.596 116.124 114.554 -0.043 0.000 2.824 268 T HA 0.586 4.949 4.350 0.021 0.000 0.280 268 T C 0.710 175.442 174.700 0.052 0.000 0.995 268 T CA 0.134 62.280 62.100 0.077 0.000 1.009 268 T CB 2.177 71.155 68.868 0.183 0.000 0.955 268 T HN 1.344 nan 8.240 nan 0.000 0.452 269 V N 2.233 122.212 119.914 0.109 0.000 2.763 269 V HA 0.221 4.353 4.120 0.021 0.000 0.306 269 V C 0.396 176.566 176.094 0.125 0.000 1.059 269 V CA -0.419 61.940 62.300 0.098 0.000 1.138 269 V CB 0.008 31.903 31.823 0.120 0.000 0.940 269 V HN 0.956 nan 8.190 nan 0.000 0.489 270 N N 4.003 122.722 118.700 0.032 0.000 3.091 270 N HA 0.591 5.344 4.740 0.021 0.000 0.255 270 N C -1.107 174.410 175.510 0.011 0.000 1.204 270 N CA -0.450 52.581 53.050 -0.033 0.000 0.990 270 N CB 0.156 38.604 38.487 -0.065 0.000 1.260 270 N HN 0.780 nan 8.380 nan 0.000 0.502 271 L N 2.322 123.602 121.223 0.094 0.000 2.436 271 L HA 0.532 4.885 4.340 0.021 0.000 0.268 271 L C -1.359 175.611 176.870 0.168 0.000 0.974 271 L CA -1.022 53.885 54.840 0.110 0.000 0.826 271 L CB 2.058 44.190 42.059 0.122 0.000 1.291 271 L HN 0.244 nan 8.230 nan 0.000 0.406 272 L N 3.016 124.309 121.223 0.118 0.000 2.349 272 L HA 0.768 5.120 4.340 0.021 0.000 0.278 272 L C 0.209 177.170 176.870 0.151 0.000 0.996 272 L CA -0.237 54.686 54.840 0.139 0.000 0.825 272 L CB 1.671 43.776 42.059 0.076 0.000 1.243 272 L HN 0.700 nan 8.230 nan 0.000 0.412 273 A N 4.194 127.110 122.820 0.160 0.000 2.584 273 A HA 0.260 4.593 4.320 0.021 0.000 0.239 273 A C -1.156 176.574 177.584 0.245 0.000 1.043 273 A CA 0.681 52.821 52.037 0.171 0.000 0.756 273 A CB -0.441 18.639 19.000 0.132 0.000 0.963 273 A HN 0.787 nan 8.150 nan 0.000 0.511 274 Y N 2.684 123.038 120.300 0.089 0.000 2.441 274 Y HA 0.389 4.951 4.550 0.020 0.000 0.334 274 Y C 0.355 176.340 175.900 0.142 0.000 1.061 274 Y CA -1.577 56.585 58.100 0.103 0.000 1.032 274 Y CB 1.358 39.868 38.460 0.085 0.000 1.266 274 Y HN 0.714 nan 8.280 nan 0.000 0.441 275 N N 2.438 121.004 118.700 -0.225 0.000 2.412 275 N HA -0.023 4.730 4.740 0.021 0.000 0.184 275 N C -0.531 174.809 175.510 -0.283 0.000 1.101 275 N CA 0.940 53.910 53.050 -0.133 0.000 0.881 275 N CB -0.476 38.012 38.487 0.001 0.000 0.969 275 N HN 0.756 nan 8.380 nan 0.000 0.459 276 N N -1.303 116.770 118.700 -1.045 0.000 2.721 276 N HA -0.266 4.487 4.740 0.021 0.000 0.249 276 N C -1.301 174.132 175.510 -0.129 0.000 1.072 276 N CA 0.590 53.260 53.050 -0.634 0.000 0.710 276 N CB -2.088 36.251 38.487 -0.246 0.000 0.993 276 N HN 0.588 nan 8.380 nan 0.000 0.547 277 Y N 1.909 122.124 120.300 -0.142 0.000 2.359 277 Y HA 0.179 4.741 4.550 0.021 0.000 0.330 277 Y C 0.465 176.358 175.900 -0.012 0.000 1.143 277 Y CA -0.198 57.905 58.100 0.005 0.000 1.318 277 Y CB 0.569 39.077 38.460 0.080 0.000 1.234 277 Y HN 0.195 nan 8.280 nan 0.000 0.522 278 Q N 5.442 124.820 119.800 -0.704 0.000 2.292 278 Q HA 0.754 5.107 4.340 0.021 0.000 0.270 278 Q C -1.130 174.371 176.000 -0.833 0.000 1.024 278 Q CA -1.103 54.353 55.803 -0.578 0.000 0.768 278 Q CB 1.809 30.390 28.738 -0.261 0.000 1.250 278 Q HN 0.798 nan 8.270 nan 0.000 0.447 279 A N 0.000 122.440 122.820 -0.633 0.000 2.254 279 A HA 0.000 4.333 4.320 0.021 0.000 0.244 279 A CA 0.000 51.818 52.037 -0.365 0.000 0.836 279 A CB 0.000 18.946 19.000 -0.091 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486