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 2pyz_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 0.000 177.184 177.584 -0.666 0.000 1.274 1 A CA 0.000 51.653 52.037 -0.640 0.000 0.836 1 A CB 0.000 18.342 19.000 -1.096 0.000 0.831 2 A N 0.618 123.191 122.820 -0.412 0.000 2.427 2 A HA 0.745 5.024 4.320 -0.069 0.000 0.298 2 A C -0.814 176.688 177.584 -0.136 0.000 1.036 2 A CA -0.206 51.658 52.037 -0.288 0.000 0.701 2 A CB 1.472 20.361 19.000 -0.185 0.000 1.250 2 A HN 1.110 nan 8.150 nan 0.000 0.412 3 Q N 2.031 121.805 119.800 -0.044 0.000 2.372 3 Q HA 0.492 4.791 4.340 -0.069 0.000 0.259 3 Q C 0.028 176.003 176.000 -0.042 0.000 0.993 3 Q CA -0.379 55.439 55.803 0.026 0.000 0.854 3 Q CB 0.848 29.669 28.738 0.139 0.000 1.231 3 Q HN 0.863 nan 8.270 nan 0.000 0.462 4 T N 1.399 115.924 114.554 -0.047 0.000 2.882 4 T HA 0.206 4.515 4.350 -0.069 0.000 0.287 4 T C 0.374 175.063 174.700 -0.019 0.000 1.014 4 T CA -0.533 61.540 62.100 -0.044 0.000 1.049 4 T CB 0.479 69.330 68.868 -0.029 0.000 1.001 4 T HN 0.800 nan 8.240 nan 0.000 0.525 5 N N -0.155 118.542 118.700 -0.005 0.000 2.714 5 N HA -0.152 4.546 4.740 -0.069 0.000 0.252 5 N C 0.134 175.653 175.510 0.016 0.000 1.014 5 N CA 0.823 53.881 53.050 0.014 0.000 0.735 5 N CB -1.724 36.772 38.487 0.015 0.000 0.924 5 N HN 1.123 nan 8.380 nan 0.000 0.540 6 A N 0.141 122.970 122.820 0.016 0.000 2.366 6 A HA 0.512 4.791 4.320 -0.069 0.000 0.249 6 A C -1.649 175.951 177.584 0.026 0.000 1.084 6 A CA -0.881 51.160 52.037 0.006 0.000 0.794 6 A CB 0.109 19.123 19.000 0.023 0.000 1.034 6 A HN 0.066 nan 8.150 nan 0.000 0.491 7 P HA -0.087 nan 4.420 nan 0.000 0.265 7 P C 1.059 178.351 177.300 -0.013 0.000 1.187 7 P CA -0.086 63.030 63.100 0.027 0.000 0.766 7 P CB 0.243 31.941 31.700 -0.004 0.000 0.820 8 W N 2.952 124.249 121.300 -0.005 0.000 2.325 8 W HA -0.151 4.468 4.660 -0.067 0.000 0.299 8 W C 1.289 177.782 176.519 -0.043 0.000 1.215 8 W CA 1.423 58.749 57.345 -0.032 0.000 1.244 8 W CB -2.014 27.411 29.460 -0.059 0.000 1.140 8 W HN 0.405 nan 8.180 nan 0.000 0.523 9 G N 2.251 110.408 108.800 -1.071 0.000 2.418 9 G HA2 -0.230 3.688 3.960 -0.069 0.000 0.217 9 G HA3 -0.230 3.688 3.960 -0.069 0.000 0.217 9 G C 1.840 176.452 174.900 -0.480 0.000 1.158 9 G CA 1.647 46.074 45.100 -1.123 0.000 0.771 9 G HN 0.308 nan 8.290 nan 0.000 0.545 10 L N 0.638 121.634 121.223 -0.378 0.000 2.017 10 L HA -0.068 4.231 4.340 -0.069 0.000 0.208 10 L C 3.449 180.121 176.870 -0.330 0.000 1.073 10 L CA 1.092 55.581 54.840 -0.586 0.000 0.745 10 L CB -0.666 40.911 42.059 -0.803 0.000 0.894 10 L HN 0.309 nan 8.230 nan 0.000 0.432 11 A N 0.369 123.140 122.820 -0.081 0.000 1.917 11 A HA -0.286 3.993 4.320 -0.069 0.000 0.219 11 A C 2.371 180.055 177.584 0.167 0.000 1.182 11 A CA 2.162 54.269 52.037 0.117 0.000 0.633 11 A CB -0.544 18.535 19.000 0.133 0.000 0.819 11 A HN 0.302 nan 8.150 nan 0.000 0.448 12 R N 0.656 121.221 120.500 0.108 0.000 2.092 12 R HA -0.067 4.232 4.340 -0.069 0.000 0.231 12 R C 1.871 178.266 176.300 0.159 0.000 1.119 12 R CA 1.779 57.974 56.100 0.158 0.000 0.970 12 R CB -0.847 29.578 30.300 0.208 0.000 0.864 12 R HN 0.727 nan 8.270 nan 0.000 0.440 13 I N -1.131 119.495 120.570 0.093 0.000 3.001 13 I HA 0.024 4.153 4.170 -0.069 0.000 0.268 13 I C 0.917 177.239 176.117 0.342 0.000 1.267 13 I CA 1.316 62.718 61.300 0.170 0.000 1.472 13 I CB -0.093 37.935 38.000 0.046 0.000 1.089 13 I HN 0.133 nan 8.210 nan 0.000 0.468 14 S N -0.960 114.978 115.700 0.397 0.000 2.601 14 S HA 0.343 4.772 4.470 -0.069 0.000 0.244 14 S C 0.397 175.347 174.600 0.584 0.000 1.001 14 S CA -0.409 58.095 58.200 0.507 0.000 0.984 14 S CB -0.116 63.429 63.200 0.575 0.000 0.842 14 S HN 0.403 nan 8.310 nan 0.000 0.474 15 S N 0.800 116.793 115.700 0.489 0.000 2.569 15 S HA 0.531 4.960 4.470 -0.069 0.000 0.280 15 S C 0.838 175.421 174.600 -0.028 0.000 1.111 15 S CA 0.006 58.377 58.200 0.285 0.000 0.887 15 S CB 1.653 64.989 63.200 0.227 0.000 1.095 15 S HN 0.430 nan 8.310 nan 0.000 0.476 16 T N 0.164 114.632 114.554 -0.144 0.000 3.100 16 T HA 0.303 4.612 4.350 -0.069 0.000 0.253 16 T C 0.422 175.041 174.700 -0.134 0.000 1.118 16 T CA 0.092 62.011 62.100 -0.301 0.000 1.058 16 T CB -0.108 68.615 68.868 -0.241 0.000 0.953 16 T HN 0.313 nan 8.240 nan 0.000 0.515 17 S N 2.286 117.962 115.700 -0.040 0.000 2.548 17 S HA 0.629 5.058 4.470 -0.069 0.000 0.286 17 S C -2.833 171.785 174.600 0.029 0.000 1.098 17 S CA -1.295 56.900 58.200 -0.008 0.000 0.930 17 S CB 2.383 65.585 63.200 0.003 0.000 1.070 17 S HN 0.187 nan 8.310 nan 0.000 0.480 18 P HA 0.376 nan 4.420 nan 0.000 0.274 18 P C 0.728 178.037 177.300 0.015 0.000 1.256 18 P CA 0.262 63.371 63.100 0.016 0.000 0.795 18 P CB 0.337 32.019 31.700 -0.030 0.000 1.038 19 G N -0.954 107.844 108.800 -0.004 0.000 2.176 19 G HA2 -0.190 3.729 3.960 -0.069 0.000 0.232 19 G HA3 -0.190 3.729 3.960 -0.069 0.000 0.232 19 G C 0.334 175.262 174.900 0.046 0.000 0.986 19 G CA 0.372 45.470 45.100 -0.004 0.000 0.643 19 G HN 0.934 nan 8.290 nan 0.000 0.522 20 T N -1.364 113.243 114.554 0.089 0.000 2.874 20 T HA 0.664 4.972 4.350 -0.069 0.000 0.281 20 T C 1.224 175.995 174.700 0.117 0.000 0.994 20 T CA 0.783 62.955 62.100 0.120 0.000 1.015 20 T CB 1.762 70.738 68.868 0.180 0.000 1.028 20 T HN 1.220 nan 8.240 nan 0.000 0.523 21 S N -1.073 114.686 115.700 0.098 0.000 2.733 21 S HA 0.270 4.698 4.470 -0.069 0.000 0.247 21 S C 0.196 174.815 174.600 0.031 0.000 1.043 21 S CA -0.590 57.654 58.200 0.074 0.000 1.066 21 S CB 0.017 63.252 63.200 0.058 0.000 1.045 21 S HN 0.756 nan 8.310 nan 0.000 0.586 22 T N 2.814 117.361 114.554 -0.011 0.000 2.797 22 T HA 0.427 4.736 4.350 -0.069 0.000 0.279 22 T C -1.640 172.928 174.700 -0.220 0.000 0.991 22 T CA -0.294 61.681 62.100 -0.207 0.000 0.979 22 T CB 0.960 69.540 68.868 -0.479 0.000 0.943 22 T HN 0.301 nan 8.240 nan 0.000 0.444 23 Y N 4.170 124.294 120.300 -0.294 0.000 2.404 23 Y HA 0.445 4.953 4.550 -0.070 0.000 0.344 23 Y C -1.390 174.418 175.900 -0.153 0.000 0.970 23 Y CA -2.181 55.829 58.100 -0.149 0.000 1.180 23 Y CB -0.121 38.292 38.460 -0.078 0.000 1.138 23 Y HN 0.554 nan 8.280 nan 0.000 0.510 24 Y N 7.475 127.758 120.300 -0.029 0.000 2.326 24 Y HA 0.463 4.971 4.550 -0.069 0.000 0.337 24 Y C -0.751 174.718 175.900 -0.717 0.000 1.023 24 Y CA -0.631 57.291 58.100 -0.296 0.000 1.143 24 Y CB 0.695 39.190 38.460 0.057 0.000 1.183 24 Y HN 0.540 nan 8.280 nan 0.000 0.485 25 Y N -0.986 118.646 120.300 -1.114 0.000 2.581 25 Y HA 0.466 4.975 4.550 -0.068 0.000 0.337 25 Y C -1.438 173.948 175.900 -0.856 0.000 1.108 25 Y CA -2.191 55.272 58.100 -1.061 0.000 1.033 25 Y CB 0.886 38.750 38.460 -0.993 0.000 1.318 25 Y HN 0.540 nan 8.280 nan 0.000 0.459 26 D N 1.564 121.853 120.400 -0.186 0.000 2.424 26 D HA 0.116 4.715 4.640 -0.069 0.000 0.244 26 D C 0.570 176.908 176.300 0.063 0.000 1.134 26 D CA 0.277 54.304 54.000 0.045 0.000 0.881 26 D CB 1.210 42.131 40.800 0.201 0.000 1.191 26 D HN 0.705 nan 8.370 nan 0.000 0.445 27 E N 1.029 121.196 120.200 -0.055 0.000 2.219 27 E HA -0.225 4.083 4.350 -0.069 0.000 0.198 27 E C 1.991 178.638 176.600 0.078 0.000 0.998 27 E CA 1.333 57.727 56.400 -0.010 0.000 0.818 27 E CB -0.099 29.578 29.700 -0.039 0.000 0.741 27 E HN 0.566 nan 8.360 nan 0.000 0.477 28 S N 0.415 116.148 115.700 0.054 0.000 2.387 28 S HA -0.186 4.242 4.470 -0.069 0.000 0.230 28 S C 1.663 176.305 174.600 0.071 0.000 1.035 28 S CA 0.807 59.024 58.200 0.028 0.000 1.014 28 S CB -0.553 62.623 63.200 -0.040 0.000 0.836 28 S HN 0.467 nan 8.310 nan 0.000 0.466 29 A N 0.493 123.418 122.820 0.175 0.000 2.783 29 A HA 0.107 4.386 4.320 -0.069 0.000 0.292 29 A C 1.669 179.345 177.584 0.154 0.000 1.495 29 A CA 1.154 53.342 52.037 0.252 0.000 0.787 29 A CB -2.346 16.776 19.000 0.204 0.000 1.017 29 A HN 2.368 nan 8.150 nan 0.000 0.516 30 G N -2.163 106.698 108.800 0.103 0.000 2.162 30 G HA2 -0.304 3.614 3.960 -0.069 0.000 0.260 30 G HA3 -0.304 3.614 3.960 -0.069 0.000 0.260 30 G C 0.098 175.005 174.900 0.013 0.000 0.976 30 G CA 1.189 46.323 45.100 0.057 0.000 0.655 30 G HN 1.802 nan 8.290 nan 0.000 0.533 31 Q N -0.277 119.528 119.800 0.009 0.000 2.315 31 Q HA 0.382 4.680 4.340 -0.069 0.000 0.289 31 Q C 1.629 177.621 176.000 -0.013 0.000 1.044 31 Q CA 1.529 57.329 55.803 -0.005 0.000 0.920 31 Q CB -0.029 28.710 28.738 0.001 0.000 1.214 31 Q HN 1.601 nan 8.270 nan 0.000 0.392 32 G N 2.246 111.038 108.800 -0.015 0.000 2.217 32 G HA2 -0.306 3.613 3.960 -0.069 0.000 0.246 32 G HA3 -0.306 3.613 3.960 -0.069 0.000 0.246 32 G C 0.051 174.950 174.900 -0.003 0.000 0.990 32 G CA 0.342 45.437 45.100 -0.008 0.000 0.627 32 G HN 0.919 nan 8.290 nan 0.000 0.522 33 S N -1.092 114.603 115.700 -0.009 0.000 2.687 33 S HA 0.757 5.186 4.470 -0.069 0.000 0.283 33 S C -0.022 174.565 174.600 -0.021 0.000 1.170 33 S CA -0.089 58.112 58.200 0.002 0.000 1.008 33 S CB 2.497 65.701 63.200 0.007 0.000 1.026 33 S HN 0.965 nan 8.310 nan 0.000 0.541 34 c N 1.471 120.076 118.600 0.008 0.000 2.609 34 c HA 0.744 5.272 4.570 -0.069 0.000 0.313 34 c C -0.662 173.427 174.090 -0.001 0.000 1.175 34 c CA -0.618 55.682 56.329 -0.049 0.000 1.434 34 c CB 1.075 43.656 42.510 0.117 0.000 2.005 34 c HN 0.777 nan 8.230 nan 0.000 0.471 35 V N 3.087 122.931 119.914 -0.116 0.000 2.444 35 V HA 0.374 4.453 4.120 -0.069 0.000 0.294 35 V C -1.100 174.983 176.094 -0.019 0.000 1.022 35 V CA -0.581 61.722 62.300 0.005 0.000 0.850 35 V CB 1.176 32.987 31.823 -0.019 0.000 0.992 35 V HN 0.781 nan 8.190 nan 0.000 0.426 36 Y N 3.151 123.526 120.300 0.125 0.000 2.336 36 Y HA 0.478 5.010 4.550 -0.030 0.000 0.335 36 Y C 0.308 176.265 175.900 0.094 0.000 1.046 36 Y CA -0.372 57.828 58.100 0.166 0.000 1.198 36 Y CB 1.606 40.176 38.460 0.183 0.000 1.182 36 Y HN 0.376 nan 8.280 nan 0.000 0.502 37 V N 6.407 126.435 119.914 0.190 0.000 2.328 37 V HA 0.302 4.381 4.120 -0.069 0.000 0.278 37 V C -0.119 176.068 176.094 0.155 0.000 1.021 37 V CA -0.758 61.615 62.300 0.122 0.000 0.838 37 V CB 0.753 32.593 31.823 0.030 0.000 0.999 37 V HN 0.575 nan 8.190 nan 0.000 0.447 38 I N 5.396 126.060 120.570 0.157 0.000 2.307 38 I HA 0.505 4.633 4.170 -0.069 0.000 0.287 38 I C 0.115 176.312 176.117 0.134 0.000 1.054 38 I CA 0.439 61.834 61.300 0.157 0.000 1.218 38 I CB 0.640 38.727 38.000 0.146 0.000 1.398 38 I HN 0.673 nan 8.210 nan 0.000 0.475 39 D N 2.295 122.774 120.400 0.131 0.000 4.052 39 D HA 0.042 4.641 4.640 -0.069 0.000 0.347 39 D C 0.693 177.053 176.300 0.100 0.000 1.574 39 D CA 0.053 54.133 54.000 0.132 0.000 0.972 39 D CB 1.119 42.014 40.800 0.158 0.000 1.472 39 D HN 0.357 nan 8.370 nan 0.000 0.623 40 T N -0.783 113.818 114.554 0.077 0.000 3.194 40 T HA 0.500 4.809 4.350 -0.069 0.000 0.251 40 T C 1.001 175.700 174.700 -0.001 0.000 1.132 40 T CA 1.094 63.199 62.100 0.008 0.000 1.028 40 T CB -0.089 68.761 68.868 -0.030 0.000 0.976 40 T HN 0.864 nan 8.240 nan 0.000 0.535 41 G N 0.722 109.535 108.800 0.023 0.000 2.498 41 G HA2 0.126 4.044 3.960 -0.069 0.000 0.651 41 G HA3 0.126 4.044 3.960 -0.069 0.000 0.651 41 G C -1.323 173.557 174.900 -0.033 0.000 1.284 41 G CA -0.673 44.429 45.100 0.003 0.000 0.950 41 G HN 0.559 nan 8.290 nan 0.000 0.511 42 I N -0.036 120.500 120.570 -0.057 0.000 2.569 42 I HA 0.336 4.464 4.170 -0.069 0.000 0.290 42 I C 0.135 176.218 176.117 -0.058 0.000 1.088 42 I CA -0.624 60.615 61.300 -0.102 0.000 1.047 42 I CB 2.293 40.144 38.000 -0.248 0.000 1.237 42 I HN 0.691 nan 8.210 nan 0.000 0.421 43 E N 4.968 125.182 120.200 0.023 0.000 1.795 43 E HA 0.198 4.507 4.350 -0.069 0.000 0.261 43 E C 0.979 177.678 176.600 0.165 0.000 1.238 43 E CA -0.031 56.427 56.400 0.096 0.000 1.001 43 E CB 0.753 30.540 29.700 0.144 0.000 1.065 43 E HN 0.794 nan 8.360 nan 0.000 0.418 44 A N 3.061 125.908 122.820 0.045 0.000 2.070 44 A HA -0.164 4.115 4.320 -0.069 0.000 0.220 44 A C 2.088 179.772 177.584 0.168 0.000 1.159 44 A CA 1.478 53.528 52.037 0.022 0.000 0.656 44 A CB -0.250 18.730 19.000 -0.034 0.000 0.800 44 A HN 0.631 nan 8.150 nan 0.000 0.453 45 S N -1.125 114.669 115.700 0.156 0.000 2.561 45 S HA -0.043 4.385 4.470 -0.069 0.000 0.225 45 S C 0.848 175.554 174.600 0.177 0.000 0.977 45 S CA -0.158 58.122 58.200 0.134 0.000 0.926 45 S CB -0.628 62.614 63.200 0.070 0.000 0.769 45 S HN 0.593 nan 8.310 nan 0.000 0.533 46 H N 3.884 123.064 119.070 0.184 0.000 3.125 46 H HA 0.116 4.630 4.556 -0.069 0.000 0.310 46 H C -1.754 173.595 175.328 0.036 0.000 0.980 46 H CA -1.092 55.016 56.048 0.099 0.000 1.422 46 H CB 1.025 30.827 29.762 0.067 0.000 1.432 46 H HN 0.106 nan 8.280 nan 0.000 0.577 47 P HA -0.158 nan 4.420 nan 0.000 0.218 47 P C 1.219 178.575 177.300 0.093 0.000 1.146 47 P CA 1.069 64.230 63.100 0.102 0.000 0.813 47 P CB 0.380 32.102 31.700 0.036 0.000 0.778 48 E N -1.780 118.492 120.200 0.120 0.000 2.338 48 E HA -0.095 4.214 4.350 -0.069 0.000 0.197 48 E C 1.286 177.679 176.600 -0.345 0.000 1.007 48 E CA 0.882 57.155 56.400 -0.212 0.000 0.849 48 E CB -0.389 29.041 29.700 -0.451 0.000 0.774 48 E HN 0.378 nan 8.360 nan 0.000 0.506 49 F N 0.524 120.488 119.950 0.023 0.000 2.754 49 F HA 0.110 4.598 4.527 -0.065 0.000 0.297 49 F C 0.781 176.568 175.800 -0.021 0.000 1.122 49 F CA 0.117 58.102 58.000 -0.025 0.000 1.400 49 F CB 0.068 39.050 39.000 -0.029 0.000 1.117 49 F HN -0.092 nan 8.300 nan 0.000 0.587 50 E N -0.414 119.865 120.200 0.131 0.000 2.586 50 E HA -0.269 4.040 4.350 -0.069 0.000 0.259 50 E C 1.445 178.087 176.600 0.071 0.000 1.107 50 E CA 0.301 56.745 56.400 0.073 0.000 0.754 50 E CB -1.848 27.873 29.700 0.036 0.000 1.335 50 E HN 0.593 nan 8.360 nan 0.000 0.411 51 G N -0.058 108.800 108.800 0.096 0.000 2.162 51 G HA2 -0.409 3.509 3.960 -0.069 0.000 0.260 51 G HA3 -0.409 3.509 3.960 -0.069 0.000 0.260 51 G C 0.662 175.576 174.900 0.023 0.000 0.976 51 G CA 0.621 45.756 45.100 0.058 0.000 0.655 51 G HN 0.390 nan 8.290 nan 0.000 0.533 52 R N 0.082 120.598 120.500 0.026 0.000 2.310 52 R HA 0.511 4.810 4.340 -0.069 0.000 0.202 52 R C 1.168 177.372 176.300 -0.160 0.000 0.933 52 R CA 0.725 56.793 56.100 -0.054 0.000 1.054 52 R CB 0.412 30.690 30.300 -0.036 0.000 0.985 52 R HN 0.562 nan 8.270 nan 0.000 0.489 53 A N 1.716 124.444 122.820 -0.153 0.000 2.337 53 A HA 0.456 4.735 4.320 -0.069 0.000 0.329 53 A C -0.717 176.767 177.584 -0.168 0.000 1.146 53 A CA -0.602 51.254 52.037 -0.302 0.000 0.800 53 A CB 1.039 19.669 19.000 -0.616 0.000 1.220 53 A HN 0.194 nan 8.150 nan 0.000 0.472 54 Q N 1.728 121.455 119.800 -0.121 0.000 2.391 54 Q HA 0.574 4.873 4.340 -0.069 0.000 0.279 54 Q C -1.581 174.448 176.000 0.048 0.000 1.028 54 Q CA -1.015 54.789 55.803 0.000 0.000 0.836 54 Q CB 1.199 29.985 28.738 0.080 0.000 1.414 54 Q HN 0.508 nan 8.270 nan 0.000 0.397 55 M N 2.810 122.425 119.600 0.026 0.000 2.185 55 M HA 0.143 4.582 4.480 -0.069 0.000 0.357 55 M C 0.696 177.027 176.300 0.051 0.000 1.260 55 M CA -0.171 55.147 55.300 0.031 0.000 1.124 55 M CB 1.173 33.773 32.600 0.000 0.000 1.600 55 M HN 0.795 nan 8.290 nan 0.000 0.467 56 V N 0.331 120.285 119.914 0.067 0.000 3.612 56 V HA 0.412 4.491 4.120 -0.069 0.000 0.268 56 V C 0.168 176.233 176.094 -0.050 0.000 1.365 56 V CA 0.279 62.617 62.300 0.064 0.000 1.044 56 V CB 0.254 32.161 31.823 0.140 0.000 0.820 56 V HN 0.805 nan 8.190 nan 0.000 0.444 57 K N 0.132 120.430 120.400 -0.170 0.000 2.557 57 K HA 0.630 4.909 4.320 -0.069 0.000 0.257 57 K C -1.090 175.300 176.600 -0.351 0.000 0.933 57 K CA 0.348 56.354 56.287 -0.468 0.000 0.820 57 K CB 2.058 33.899 32.500 -1.097 0.000 1.330 57 K HN 0.230 nan 8.250 nan 0.000 0.432 58 T N 2.721 117.027 114.554 -0.413 0.000 2.900 58 T HA 0.486 4.795 4.350 -0.069 0.000 0.295 58 T C -0.741 173.647 174.700 -0.520 0.000 1.044 58 T CA -0.294 61.645 62.100 -0.268 0.000 0.995 58 T CB 0.528 69.350 68.868 -0.077 0.000 1.072 58 T HN 0.505 nan 8.240 nan 0.000 0.473 59 Y N 2.042 122.213 120.300 -0.215 0.000 2.555 59 Y HA 0.406 4.904 4.550 -0.086 0.000 0.259 59 Y C -0.265 175.108 175.900 -0.878 0.000 1.179 59 Y CA -0.465 57.332 58.100 -0.505 0.000 1.230 59 Y CB 0.308 38.440 38.460 -0.546 0.000 1.146 59 Y HN 0.550 nan 8.280 nan 0.000 0.526 60 Y N -3.638 116.591 120.300 -0.120 0.000 2.833 60 Y HA 0.220 4.730 4.550 -0.067 0.000 0.319 60 Y C 0.630 176.366 175.900 -0.273 0.000 1.254 60 Y CA -1.754 56.189 58.100 -0.260 0.000 1.138 60 Y CB -0.015 38.374 38.460 -0.118 0.000 1.352 60 Y HN -0.174 nan 8.280 nan 0.000 0.546 61 Y N -0.673 119.727 120.300 0.168 0.000 2.274 61 Y HA -0.036 4.476 4.550 -0.065 0.000 0.290 61 Y C 1.331 177.256 175.900 0.042 0.000 1.145 61 Y CA 1.256 59.397 58.100 0.069 0.000 1.203 61 Y CB -0.126 38.370 38.460 0.060 0.000 0.984 61 Y HN 0.283 nan 8.280 nan 0.000 0.533 62 S N -1.126 114.694 115.700 0.200 0.000 2.632 62 S HA 0.381 4.809 4.470 -0.069 0.000 0.289 62 S C 0.701 175.345 174.600 0.073 0.000 1.115 62 S CA -0.279 57.986 58.200 0.108 0.000 0.889 62 S CB 1.236 64.495 63.200 0.098 0.000 1.116 62 S HN 0.146 nan 8.310 nan 0.000 0.486 63 S N 1.586 117.306 115.700 0.033 0.000 2.575 63 S HA 0.214 4.643 4.470 -0.069 0.000 0.215 63 S C 0.649 175.257 174.600 0.014 0.000 0.966 63 S CA -0.347 57.863 58.200 0.016 0.000 0.911 63 S CB -0.242 62.952 63.200 -0.010 0.000 0.780 63 S HN 0.690 nan 8.310 nan 0.000 0.514 64 R N 1.924 122.434 120.500 0.017 0.000 2.491 64 R HA 0.101 4.399 4.340 -0.069 0.000 0.283 64 R C -0.982 175.309 176.300 -0.016 0.000 1.072 64 R CA -0.197 55.904 56.100 0.001 0.000 1.048 64 R CB 0.213 30.516 30.300 0.005 0.000 0.983 64 R HN 0.082 nan 8.270 nan 0.000 0.450 65 D N 3.182 123.561 120.400 -0.036 0.000 2.374 65 D HA 0.111 4.710 4.640 -0.069 0.000 0.240 65 D C 0.543 176.788 176.300 -0.091 0.000 1.229 65 D CA 0.037 53.994 54.000 -0.071 0.000 0.895 65 D CB 0.976 41.720 40.800 -0.093 0.000 1.046 65 D HN 0.711 nan 8.370 nan 0.000 0.498 66 G N 3.593 112.344 108.800 -0.081 0.000 3.141 66 G HA2 -0.138 3.780 3.960 -0.069 0.000 0.218 66 G HA3 -0.138 3.780 3.960 -0.069 0.000 0.218 66 G C 1.085 175.930 174.900 -0.092 0.000 1.170 66 G CA -0.262 44.795 45.100 -0.072 0.000 0.769 66 G HN 0.496 nan 8.290 nan 0.000 0.546 67 N N -0.056 118.557 118.700 -0.145 0.000 2.684 67 N HA 0.159 4.858 4.740 -0.069 0.000 0.220 67 N C 1.710 176.998 175.510 -0.370 0.000 1.037 67 N CA 1.606 54.569 53.050 -0.145 0.000 0.975 67 N CB 0.562 38.986 38.487 -0.105 0.000 1.426 67 N HN 0.290 nan 8.380 nan 0.000 0.450 68 G N 0.371 108.805 108.800 -0.609 0.000 2.481 68 G HA2 -0.226 3.693 3.960 -0.069 0.000 0.200 68 G HA3 -0.226 3.693 3.960 -0.069 0.000 0.200 68 G C 0.935 175.267 174.900 -0.947 0.000 1.012 68 G CA 0.442 44.678 45.100 -1.440 0.000 0.676 68 G HN 0.538 nan 8.290 nan 0.000 0.488 69 H N 1.433 120.225 119.070 -0.463 0.000 2.319 69 H HA -0.095 4.419 4.556 -0.071 0.000 0.299 69 H C 2.691 178.001 175.328 -0.031 0.000 1.092 69 H CA 2.794 58.789 56.048 -0.089 0.000 1.302 69 H CB -0.541 29.207 29.762 -0.024 0.000 1.373 69 H HN 0.450 nan 8.280 nan 0.000 0.497 70 G N -0.706 108.112 108.800 0.029 0.000 2.402 70 G HA2 -0.222 3.696 3.960 -0.069 0.000 0.216 70 G HA3 -0.222 3.696 3.960 -0.069 0.000 0.216 70 G C 1.799 176.683 174.900 -0.028 0.000 1.162 70 G CA 1.137 46.245 45.100 0.014 0.000 0.777 70 G HN 0.409 nan 8.290 nan 0.000 0.539 71 T N -0.312 114.205 114.554 -0.061 0.000 2.788 71 T HA -0.100 4.209 4.350 -0.069 0.000 0.268 71 T C 2.009 176.760 174.700 0.085 0.000 1.044 71 T CA 1.158 63.272 62.100 0.024 0.000 1.139 71 T CB -0.342 68.513 68.868 -0.022 0.000 0.867 71 T HN 0.376 nan 8.240 nan 0.000 0.454 72 H N 0.300 119.348 119.070 -0.037 0.000 2.293 72 H HA -0.085 4.429 4.556 -0.070 0.000 0.300 72 H C 2.422 177.722 175.328 -0.048 0.000 1.082 72 H CA 1.635 57.700 56.048 0.028 0.000 1.308 72 H CB -0.486 29.377 29.762 0.168 0.000 1.375 72 H HN 0.341 nan 8.280 nan 0.000 0.495 73 C N 0.979 120.301 119.300 0.037 0.000 2.413 73 C HA -0.130 4.289 4.460 -0.069 0.000 0.277 73 C C 3.245 178.214 174.990 -0.035 0.000 1.228 73 C CA 1.148 60.147 59.018 -0.031 0.000 1.731 73 C CB -1.310 26.385 27.740 -0.076 0.000 2.042 73 C HN 0.706 nan 8.230 nan 0.000 0.468 74 A N 0.783 123.602 122.820 -0.003 0.000 1.908 74 A HA -0.019 4.260 4.320 -0.069 0.000 0.218 74 A C 2.409 180.085 177.584 0.153 0.000 1.181 74 A CA 2.254 54.301 52.037 0.016 0.000 0.627 74 A CB -1.318 17.621 19.000 -0.101 0.000 0.818 74 A HN 0.590 nan 8.150 nan 0.000 0.445 75 G N -1.313 107.583 108.800 0.160 0.000 2.442 75 G HA2 -0.177 3.741 3.960 -0.069 0.000 0.219 75 G HA3 -0.177 3.741 3.960 -0.069 0.000 0.219 75 G C 1.546 176.383 174.900 -0.104 0.000 1.141 75 G CA 1.661 46.761 45.100 0.001 0.000 0.763 75 G HN 0.449 nan 8.290 nan 0.000 0.554 76 T N 0.616 115.055 114.554 -0.190 0.000 2.904 76 T HA -0.040 4.269 4.350 -0.069 0.000 0.267 76 T C 2.570 177.108 174.700 -0.270 0.000 1.059 76 T CA 0.972 62.886 62.100 -0.309 0.000 1.137 76 T CB -0.090 68.530 68.868 -0.413 0.000 0.879 76 T HN 0.083 nan 8.240 nan 0.000 0.467 77 V N 0.753 120.575 119.914 -0.153 0.000 2.261 77 V HA 0.024 4.103 4.120 -0.069 0.000 0.246 77 V C 2.279 178.323 176.094 -0.082 0.000 1.047 77 V CA 2.026 64.263 62.300 -0.104 0.000 1.015 77 V CB -0.628 31.161 31.823 -0.057 0.000 0.642 77 V HN 0.609 nan 8.190 nan 0.000 0.446 78 G N -0.721 108.062 108.800 -0.029 0.000 4.596 78 G HA2 0.196 4.115 3.960 -0.069 0.000 0.276 78 G HA3 0.196 4.115 3.960 -0.069 0.000 0.276 78 G C 0.236 175.163 174.900 0.045 0.000 1.013 78 G CA 0.586 45.684 45.100 -0.003 0.000 0.778 78 G HN 0.547 nan 8.290 nan 0.000 0.389 79 S N -0.402 115.299 115.700 0.003 0.000 2.593 79 S HA 0.336 4.765 4.470 -0.069 0.000 0.269 79 S C 1.464 175.965 174.600 -0.165 0.000 1.334 79 S CA -0.224 57.893 58.200 -0.138 0.000 1.015 79 S CB 2.196 65.204 63.200 -0.320 0.000 0.912 79 S HN 0.309 nan 8.310 nan 0.000 0.541 80 R N 0.633 121.019 120.500 -0.189 0.000 2.082 80 R HA -0.121 4.178 4.340 -0.069 0.000 0.234 80 R C 1.817 177.952 176.300 -0.275 0.000 1.136 80 R CA 2.248 58.239 56.100 -0.182 0.000 0.935 80 R CB -1.150 29.064 30.300 -0.144 0.000 0.842 80 R HN 0.844 nan 8.270 nan 0.000 0.430 81 T N -0.634 113.646 114.554 -0.456 0.000 2.937 81 T HA -0.031 4.277 4.350 -0.069 0.000 0.260 81 T C 0.716 174.946 174.700 -0.784 0.000 1.051 81 T CA 1.021 62.688 62.100 -0.723 0.000 1.141 81 T CB -0.058 68.133 68.868 -1.129 0.000 0.879 81 T HN 0.350 nan 8.240 nan 0.000 0.459 82 Y N 0.948 121.121 120.300 -0.212 0.000 2.507 82 Y HA 0.533 5.041 4.550 -0.070 0.000 0.254 82 Y C 1.312 177.034 175.900 -0.298 0.000 1.171 82 Y CA -1.287 56.663 58.100 -0.251 0.000 1.238 82 Y CB 0.131 38.423 38.460 -0.279 0.000 1.148 82 Y HN 0.111 nan 8.280 nan 0.000 0.525 83 G N -0.413 108.268 108.800 -0.199 0.000 2.389 83 G HA2 0.421 4.340 3.960 -0.069 0.000 0.328 83 G HA3 0.421 4.340 3.960 -0.069 0.000 0.328 83 G C 0.501 175.249 174.900 -0.253 0.000 1.133 83 G CA -0.373 44.604 45.100 -0.205 0.000 0.891 83 G HN 0.020 nan 8.290 nan 0.000 0.485 84 V N 1.556 121.316 119.914 -0.256 0.000 2.346 84 V HA 0.092 4.171 4.120 -0.069 0.000 0.244 84 V C 1.913 177.945 176.094 -0.104 0.000 1.037 84 V CA 1.990 64.153 62.300 -0.227 0.000 1.029 84 V CB -0.347 31.359 31.823 -0.194 0.000 0.663 84 V HN 0.815 nan 8.190 nan 0.000 0.454 85 A N -0.227 122.554 122.820 -0.064 0.000 2.540 85 A HA 0.405 4.683 4.320 -0.069 0.000 0.340 85 A C 0.845 178.414 177.584 -0.025 0.000 1.424 85 A CA -0.422 51.625 52.037 0.017 0.000 0.940 85 A CB 0.156 19.195 19.000 0.065 0.000 1.149 85 A HN 0.406 nan 8.150 nan 0.000 0.505 86 K N 0.652 121.014 120.400 -0.062 0.000 2.486 86 K HA 0.005 4.284 4.320 -0.069 0.000 0.194 86 K C 0.616 177.203 176.600 -0.022 0.000 1.033 86 K CA 0.896 57.138 56.287 -0.076 0.000 1.004 86 K CB 0.158 32.574 32.500 -0.139 0.000 0.798 86 K HN 0.574 nan 8.250 nan 0.000 0.495 87 K N 0.135 120.537 120.400 0.003 0.000 2.469 87 K HA 0.077 4.356 4.320 -0.069 0.000 0.204 87 K C 0.111 176.700 176.600 -0.020 0.000 1.047 87 K CA -0.108 56.179 56.287 0.001 0.000 1.072 87 K CB 1.301 33.812 32.500 0.019 0.000 0.863 87 K HN -0.084 nan 8.250 nan 0.000 0.530 88 T N 1.583 116.119 114.554 -0.029 0.000 2.813 88 T HA 0.072 4.380 4.350 -0.069 0.000 0.297 88 T C -0.204 174.417 174.700 -0.131 0.000 1.036 88 T CA -0.165 61.896 62.100 -0.065 0.000 1.044 88 T CB 0.586 69.421 68.868 -0.056 0.000 0.993 88 T HN 0.100 nan 8.240 nan 0.000 0.535 89 Q N 2.416 122.085 119.800 -0.217 0.000 2.245 89 Q HA 0.546 4.844 4.340 -0.069 0.000 0.256 89 Q C -0.933 174.696 176.000 -0.618 0.000 0.942 89 Q CA -0.768 54.800 55.803 -0.392 0.000 0.896 89 Q CB 1.788 30.249 28.738 -0.461 0.000 1.272 89 Q HN 0.514 nan 8.270 nan 0.000 0.442 90 L N 2.158 122.990 121.223 -0.651 0.000 2.307 90 L HA 0.535 4.833 4.340 -0.069 0.000 0.284 90 L C -1.008 175.400 176.870 -0.772 0.000 1.023 90 L CA -0.604 53.870 54.840 -0.610 0.000 0.810 90 L CB 0.728 42.526 42.059 -0.434 0.000 1.231 90 L HN 0.493 nan 8.230 nan 0.000 0.423 91 F N 0.644 120.400 119.950 -0.323 0.000 2.493 91 F HA 0.602 5.093 4.527 -0.061 0.000 0.329 91 F C 0.745 176.458 175.800 -0.145 0.000 1.126 91 F CA -1.049 56.766 58.000 -0.308 0.000 0.937 91 F CB 1.885 40.507 39.000 -0.630 0.000 1.146 91 F HN 0.376 nan 8.300 nan 0.000 0.442 92 G N 1.875 110.739 108.800 0.106 0.000 2.356 92 G HA2 0.559 4.477 3.960 -0.069 0.000 0.298 92 G HA3 0.559 4.477 3.960 -0.069 0.000 0.298 92 G C -1.456 173.533 174.900 0.149 0.000 1.145 92 G CA -0.571 44.579 45.100 0.082 0.000 0.850 92 G HN 0.465 nan 8.290 nan 0.000 0.487 93 V N 2.591 122.610 119.914 0.175 0.000 2.443 93 V HA 0.341 4.419 4.120 -0.069 0.000 0.293 93 V C 0.128 176.316 176.094 0.157 0.000 1.021 93 V CA -1.016 61.384 62.300 0.166 0.000 0.848 93 V CB 1.616 33.598 31.823 0.266 0.000 0.998 93 V HN 0.783 nan 8.190 nan 0.000 0.424 94 K N 3.888 124.371 120.400 0.140 0.000 2.231 94 K HA 0.346 4.624 4.320 -0.069 0.000 0.275 94 K C 0.653 177.477 176.600 0.375 0.000 1.105 94 K CA -0.211 56.195 56.287 0.198 0.000 0.931 94 K CB 1.030 33.624 32.500 0.157 0.000 1.296 94 K HN 0.682 nan 8.250 nan 0.000 0.446 95 V N 2.221 122.320 119.914 0.308 0.000 3.644 95 V HA 0.273 4.352 4.120 -0.069 0.000 0.267 95 V C 0.233 176.537 176.094 0.352 0.000 1.277 95 V CA -0.178 62.295 62.300 0.289 0.000 1.096 95 V CB -0.261 31.605 31.823 0.070 0.000 0.828 95 V HN 0.436 nan 8.190 nan 0.000 0.446 96 L N 2.523 123.871 121.223 0.207 0.000 2.317 96 L HA 0.572 4.871 4.340 -0.069 0.000 0.281 96 L C -0.040 176.644 176.870 -0.310 0.000 1.024 96 L CA -0.811 54.033 54.840 0.008 0.000 0.810 96 L CB 1.655 43.697 42.059 -0.028 0.000 1.240 96 L HN 0.313 nan 8.230 nan 0.000 0.427 97 D N -0.071 120.002 120.400 -0.545 0.000 2.393 97 D HA -0.021 4.578 4.640 -0.069 0.000 0.246 97 D C 0.303 176.400 176.300 -0.339 0.000 1.275 97 D CA -0.374 53.175 54.000 -0.752 0.000 0.979 97 D CB 0.617 41.031 40.800 -0.643 0.000 1.101 97 D HN 0.368 nan 8.370 nan 0.000 0.505 98 D N -1.271 118.977 120.400 -0.252 0.000 2.371 98 D HA -0.058 4.540 4.640 -0.069 0.000 0.221 98 D C 0.500 176.741 176.300 -0.098 0.000 0.986 98 D CA 0.381 54.297 54.000 -0.140 0.000 0.899 98 D CB -0.185 40.560 40.800 -0.092 0.000 0.902 98 D HN 0.298 nan 8.370 nan 0.000 0.530 99 N N -0.230 118.406 118.700 -0.107 0.000 2.336 99 N HA 0.074 4.773 4.740 -0.069 0.000 0.189 99 N C 1.303 176.760 175.510 -0.088 0.000 1.113 99 N CA 0.624 53.630 53.050 -0.074 0.000 0.858 99 N CB 1.038 39.490 38.487 -0.059 0.000 0.970 99 N HN 0.178 nan 8.380 nan 0.000 0.471 100 G N -0.019 108.707 108.800 -0.122 0.000 2.143 100 G HA2 -0.245 3.674 3.960 -0.069 0.000 0.249 100 G HA3 -0.245 3.674 3.960 -0.069 0.000 0.249 100 G C -0.053 174.769 174.900 -0.131 0.000 0.981 100 G CA 0.339 45.349 45.100 -0.150 0.000 0.665 100 G HN 0.332 nan 8.290 nan 0.000 0.528 101 S N -0.881 114.755 115.700 -0.106 0.000 2.664 101 S HA 0.926 5.355 4.470 -0.069 0.000 0.304 101 S C 0.344 174.923 174.600 -0.035 0.000 1.099 101 S CA 0.060 58.218 58.200 -0.071 0.000 1.003 101 S CB 2.189 65.354 63.200 -0.059 0.000 1.092 101 S HN 1.701 nan 8.310 nan 0.000 0.525 102 G N 0.624 109.424 108.800 0.000 0.000 2.702 102 G HA2 0.457 4.375 3.960 -0.069 0.000 0.296 102 G HA3 0.457 4.375 3.960 -0.069 0.000 0.296 102 G C -2.002 172.910 174.900 0.020 0.000 1.463 102 G CA -0.814 44.329 45.100 0.071 0.000 0.890 102 G HN 0.558 nan 8.290 nan 0.000 0.534 103 Q N 0.263 120.080 119.800 0.029 0.000 2.299 103 Q HA 0.245 4.544 4.340 -0.069 0.000 0.246 103 Q C 0.348 176.393 176.000 0.075 0.000 0.935 103 Q CA -0.840 54.957 55.803 -0.010 0.000 0.887 103 Q CB 1.312 30.044 28.738 -0.010 0.000 1.223 103 Q HN 0.565 nan 8.270 nan 0.000 0.439 104 Y N 1.011 121.282 120.300 -0.049 0.000 2.207 104 Y HA -0.267 4.244 4.550 -0.064 0.000 0.287 104 Y C 2.609 178.454 175.900 -0.092 0.000 1.156 104 Y CA 1.600 59.661 58.100 -0.065 0.000 1.182 104 Y CB -0.720 37.705 38.460 -0.058 0.000 0.979 104 Y HN 0.752 nan 8.280 nan 0.000 0.521 105 S N -1.656 114.086 115.700 0.070 0.000 2.382 105 S HA -0.180 4.249 4.470 -0.069 0.000 0.228 105 S C 1.983 176.510 174.600 -0.122 0.000 1.027 105 S CA 1.726 59.909 58.200 -0.029 0.000 0.991 105 S CB -0.992 62.188 63.200 -0.033 0.000 0.823 105 S HN 0.412 nan 8.310 nan 0.000 0.469 106 T N 2.591 117.051 114.554 -0.156 0.000 2.812 106 T HA 0.186 4.494 4.350 -0.069 0.000 0.264 106 T C 1.753 176.216 174.700 -0.395 0.000 1.042 106 T CA 1.304 63.184 62.100 -0.366 0.000 1.140 106 T CB -0.457 68.227 68.868 -0.307 0.000 0.870 106 T HN 0.379 nan 8.240 nan 0.000 0.445 107 I N 0.729 121.204 120.570 -0.159 0.000 2.163 107 I HA -0.155 3.974 4.170 -0.069 0.000 0.243 107 I C 2.235 178.276 176.117 -0.126 0.000 1.085 107 I CA 1.328 62.570 61.300 -0.098 0.000 1.347 107 I CB -0.404 37.614 38.000 0.029 0.000 1.044 107 I HN 0.204 nan 8.210 nan 0.000 0.408 108 I N 0.699 121.193 120.570 -0.126 0.000 2.163 108 I HA -0.339 3.790 4.170 -0.069 0.000 0.243 108 I C 2.791 178.843 176.117 -0.109 0.000 1.085 108 I CA 1.511 62.741 61.300 -0.117 0.000 1.347 108 I CB -0.512 37.422 38.000 -0.111 0.000 1.044 108 I HN 0.214 nan 8.210 nan 0.000 0.408 109 A N 0.832 123.550 122.820 -0.171 0.000 1.908 109 A HA -0.162 4.117 4.320 -0.069 0.000 0.218 109 A C 2.437 180.004 177.584 -0.028 0.000 1.181 109 A CA 1.997 53.956 52.037 -0.131 0.000 0.627 109 A CB -1.473 17.382 19.000 -0.242 0.000 0.818 109 A HN 0.485 nan 8.150 nan 0.000 0.445 110 G N -0.834 107.862 108.800 -0.174 0.000 2.422 110 G HA2 -0.211 3.708 3.960 -0.069 0.000 0.218 110 G HA3 -0.211 3.708 3.960 -0.069 0.000 0.218 110 G C 1.646 176.628 174.900 0.137 0.000 1.146 110 G CA 1.175 46.327 45.100 0.088 0.000 0.769 110 G HN 0.473 nan 8.290 nan 0.000 0.547 111 M N 0.505 120.122 119.600 0.028 0.000 2.099 111 M HA -0.028 4.411 4.480 -0.069 0.000 0.262 111 M C 2.163 178.458 176.300 -0.008 0.000 1.067 111 M CA 1.365 56.666 55.300 0.002 0.000 1.124 111 M CB -0.336 32.243 32.600 -0.035 0.000 1.353 111 M HN 0.063 nan 8.290 nan 0.000 0.410 112 D N 0.259 120.663 120.400 0.005 0.000 2.149 112 D HA -0.180 4.419 4.640 -0.069 0.000 0.198 112 D C 1.659 177.966 176.300 0.012 0.000 0.990 112 D CA 1.234 55.232 54.000 -0.002 0.000 0.839 112 D CB -0.455 40.351 40.800 0.011 0.000 0.948 112 D HN 0.280 nan 8.370 nan 0.000 0.460 113 F N 1.656 121.590 119.950 -0.026 0.000 2.069 113 F HA -0.248 4.248 4.527 -0.051 0.000 0.298 113 F C 2.215 177.948 175.800 -0.112 0.000 1.113 113 F CA 1.192 59.179 58.000 -0.021 0.000 1.214 113 F CB -0.387 38.656 39.000 0.072 0.000 0.978 113 F HN -0.207 nan 8.300 nan 0.000 0.474 114 V N 0.751 120.547 119.914 -0.198 0.000 2.343 114 V HA -0.314 3.764 4.120 -0.069 0.000 0.247 114 V C 2.784 178.567 176.094 -0.518 0.000 1.051 114 V CA 1.781 63.743 62.300 -0.564 0.000 1.036 114 V CB -1.662 29.839 31.823 -0.537 0.000 0.654 114 V HN 0.529 nan 8.190 nan 0.000 0.451 115 A N -0.828 121.810 122.820 -0.303 0.000 1.978 115 A HA -0.243 4.036 4.320 -0.069 0.000 0.220 115 A C 2.544 179.991 177.584 -0.229 0.000 1.170 115 A CA 2.380 54.285 52.037 -0.220 0.000 0.636 115 A CB -0.585 18.333 19.000 -0.137 0.000 0.810 115 A HN 0.502 nan 8.150 nan 0.000 0.448 116 S N -0.823 114.709 115.700 -0.281 0.000 2.371 116 S HA -0.127 4.302 4.470 -0.069 0.000 0.221 116 S C 1.796 176.190 174.600 -0.344 0.000 1.036 116 S CA 1.323 59.363 58.200 -0.267 0.000 0.965 116 S CB -0.388 62.672 63.200 -0.233 0.000 0.845 116 S HN 0.604 nan 8.310 nan 0.000 0.475 117 D N 1.292 121.340 120.400 -0.588 0.000 2.182 117 D HA -0.168 4.430 4.640 -0.069 0.000 0.201 117 D C 1.957 178.090 176.300 -0.279 0.000 0.986 117 D CA 1.502 55.158 54.000 -0.573 0.000 0.847 117 D CB -0.143 40.072 40.800 -0.975 0.000 0.942 117 D HN 0.685 nan 8.370 nan 0.000 0.467 118 K N -0.146 120.117 120.400 -0.228 0.000 2.209 118 K HA -0.105 4.174 4.320 -0.069 0.000 0.204 118 K C 1.401 177.973 176.600 -0.046 0.000 1.048 118 K CA 1.519 57.780 56.287 -0.043 0.000 0.940 118 K CB -0.407 32.070 32.500 -0.039 0.000 0.729 118 K HN 0.175 nan 8.250 nan 0.000 0.451 119 N N 0.714 119.358 118.700 -0.094 0.000 2.520 119 N HA -0.053 4.645 4.740 -0.069 0.000 0.185 119 N C 0.459 175.930 175.510 -0.064 0.000 1.068 119 N CA 0.660 53.668 53.050 -0.070 0.000 0.911 119 N CB -0.008 38.431 38.487 -0.080 0.000 0.961 119 N HN 0.305 nan 8.380 nan 0.000 0.446 120 N N 0.315 118.964 118.700 -0.086 0.000 2.230 120 N HA 0.084 4.783 4.740 -0.069 0.000 0.202 120 N C -0.435 175.037 175.510 -0.062 0.000 1.119 120 N CA 0.242 53.247 53.050 -0.074 0.000 0.851 120 N CB 0.593 39.024 38.487 -0.093 0.000 0.990 120 N HN 0.136 nan 8.380 nan 0.000 0.497 121 R N 0.754 121.227 120.500 -0.045 0.000 2.711 121 R HA 0.279 4.578 4.340 -0.069 0.000 0.284 121 R C -0.532 175.793 176.300 0.041 0.000 0.968 121 R CA -0.713 55.380 56.100 -0.011 0.000 0.924 121 R CB 0.870 31.153 30.300 -0.029 0.000 1.162 121 R HN -0.090 nan 8.270 nan 0.000 0.465 122 N N 0.965 119.705 118.700 0.066 0.000 2.521 122 N HA 0.113 4.812 4.740 -0.069 0.000 0.236 122 N C -1.204 174.354 175.510 0.080 0.000 1.067 122 N CA -0.194 52.892 53.050 0.059 0.000 0.939 122 N CB 0.170 38.684 38.487 0.044 0.000 1.201 122 N HN 0.442 nan 8.380 nan 0.000 0.511 123 c N 6.075 124.721 118.600 0.076 0.000 3.169 123 c HA 0.330 4.859 4.570 -0.069 0.000 0.232 123 c C -0.936 173.181 174.090 0.046 0.000 1.316 123 c CA -1.023 55.352 56.329 0.078 0.000 1.545 123 c CB 0.669 43.255 42.510 0.126 0.000 1.785 123 c HN 0.616 nan 8.230 nan 0.000 0.454 124 P HA -0.150 nan 4.420 nan 0.000 0.219 124 P C 1.257 178.561 177.300 0.007 0.000 1.146 124 P CA 1.510 64.618 63.100 0.014 0.000 0.808 124 P CB 0.244 31.948 31.700 0.007 0.000 0.779 125 K N -0.930 119.474 120.400 0.007 0.000 2.367 125 K HA 0.343 4.622 4.320 -0.069 0.000 0.194 125 K C 1.252 177.854 176.600 0.005 0.000 1.027 125 K CA 0.524 56.808 56.287 -0.004 0.000 1.075 125 K CB 0.475 32.965 32.500 -0.015 0.000 0.845 125 K HN 0.263 nan 8.250 nan 0.000 0.529 126 G N 0.052 108.867 108.800 0.025 0.000 2.381 126 G HA2 -0.062 3.856 3.960 -0.069 0.000 0.672 126 G HA3 -0.062 3.856 3.960 -0.069 0.000 0.672 126 G C -1.566 173.376 174.900 0.070 0.000 1.324 126 G CA -0.925 44.197 45.100 0.038 0.000 0.975 126 G HN -0.115 nan 8.290 nan 0.000 0.593 127 V N -0.369 119.598 119.914 0.088 0.000 2.656 127 V HA 0.781 4.860 4.120 -0.069 0.000 0.307 127 V C 0.106 176.280 176.094 0.133 0.000 1.051 127 V CA -0.741 61.649 62.300 0.150 0.000 0.893 127 V CB 1.712 33.647 31.823 0.186 0.000 0.999 127 V HN 1.032 nan 8.190 nan 0.000 0.426 128 V N 2.543 122.558 119.914 0.169 0.000 2.823 128 V HA 0.928 5.006 4.120 -0.069 0.000 0.312 128 V C -0.004 176.208 176.094 0.197 0.000 1.072 128 V CA -0.598 61.784 62.300 0.137 0.000 0.937 128 V CB 2.070 33.953 31.823 0.101 0.000 1.013 128 V HN 1.046 nan 8.190 nan 0.000 0.430 129 A N 1.989 124.894 122.820 0.143 0.000 2.356 129 A HA 0.811 5.090 4.320 -0.069 0.000 0.310 129 A C -0.451 177.199 177.584 0.111 0.000 1.075 129 A CA -0.506 51.625 52.037 0.157 0.000 0.746 129 A CB 1.817 20.874 19.000 0.094 0.000 1.221 129 A HN 0.744 nan 8.150 nan 0.000 0.443 130 S N 1.884 117.653 115.700 0.116 0.000 2.474 130 S HA 0.628 5.057 4.470 -0.069 0.000 0.321 130 S C -1.040 173.614 174.600 0.090 0.000 1.080 130 S CA -0.389 57.863 58.200 0.086 0.000 1.106 130 S CB -0.100 63.140 63.200 0.067 0.000 0.984 130 S HN 0.554 nan 8.310 nan 0.000 0.464 131 L N 4.682 125.952 121.223 0.079 0.000 2.356 131 L HA 0.397 4.695 4.340 -0.069 0.000 0.264 131 L C 0.137 177.061 176.870 0.091 0.000 1.029 131 L CA -0.217 54.673 54.840 0.082 0.000 0.897 131 L CB 1.530 43.625 42.059 0.060 0.000 1.256 131 L HN 0.526 nan 8.230 nan 0.000 0.444 132 S N 4.664 120.438 115.700 0.123 0.000 3.965 132 S HA 0.529 4.957 4.470 -0.069 0.000 0.195 132 S C -0.291 174.421 174.600 0.185 0.000 1.449 132 S CA -0.423 57.874 58.200 0.161 0.000 0.965 132 S CB -0.609 62.702 63.200 0.184 0.000 1.459 132 S HN 0.404 nan 8.310 nan 0.000 0.476 133 L N -2.043 119.246 121.223 0.111 0.000 2.765 133 L HA 1.083 5.382 4.340 -0.069 0.000 0.263 133 L C -0.357 176.562 176.870 0.082 0.000 1.068 133 L CA -0.784 54.104 54.840 0.079 0.000 0.903 133 L CB 0.771 42.874 42.059 0.075 0.000 1.512 133 L HN 0.227 nan 8.230 nan 0.000 0.404 134 G N -2.207 106.654 108.800 0.101 0.000 2.316 134 G HA2 0.707 4.626 3.960 -0.069 0.000 0.296 134 G HA3 0.707 4.626 3.960 -0.069 0.000 0.296 134 G C -1.078 173.946 174.900 0.206 0.000 1.399 134 G CA 0.258 45.451 45.100 0.154 0.000 0.833 134 G HN 1.550 nan 8.290 nan 0.000 0.565 135 G N -1.667 107.323 108.800 0.317 0.000 2.650 135 G HA2 0.788 4.707 3.960 -0.069 0.000 0.310 135 G HA3 0.788 4.707 3.960 -0.069 0.000 0.310 135 G C 0.256 175.390 174.900 0.390 0.000 1.270 135 G CA 0.494 45.780 45.100 0.310 0.000 0.810 135 G HN 1.682 nan 8.290 nan 0.000 0.493 136 G N -1.422 107.529 108.800 0.253 0.000 2.636 136 G HA2 0.416 4.335 3.960 -0.069 0.000 0.246 136 G HA3 0.416 4.335 3.960 -0.069 0.000 0.246 136 G C -0.207 174.806 174.900 0.188 0.000 1.216 136 G CA -0.135 45.038 45.100 0.122 0.000 0.854 136 G HN 0.819 nan 8.290 nan 0.000 0.572 137 Y N 0.605 120.885 120.300 -0.034 0.000 2.810 137 Y HA 0.272 4.784 4.550 -0.064 0.000 0.332 137 Y C 0.651 176.576 175.900 0.042 0.000 1.243 137 Y CA 1.124 59.216 58.100 -0.013 0.000 1.537 137 Y CB 0.562 38.981 38.460 -0.068 0.000 1.265 137 Y HN 0.465 nan 8.280 nan 0.000 0.572 138 S N 3.801 119.050 115.700 -0.751 0.000 2.720 138 S HA 0.256 4.684 4.470 -0.069 0.000 0.278 138 S C 0.460 174.589 174.600 -0.785 0.000 1.172 138 S CA -0.223 57.642 58.200 -0.559 0.000 1.019 138 S CB 0.587 63.554 63.200 -0.388 0.000 1.049 138 S HN 0.905 nan 8.310 nan 0.000 0.483 139 S N 3.777 119.153 115.700 -0.541 0.000 2.399 139 S HA -0.084 4.345 4.470 -0.069 0.000 0.231 139 S C 1.729 176.191 174.600 -0.231 0.000 1.022 139 S CA 1.568 59.579 58.200 -0.314 0.000 0.983 139 S CB -0.545 62.638 63.200 -0.028 0.000 0.803 139 S HN 0.607 nan 8.310 nan 0.000 0.480 140 S N 1.429 117.002 115.700 -0.212 0.000 2.368 140 S HA 0.003 4.432 4.470 -0.069 0.000 0.224 140 S C 1.957 176.417 174.600 -0.233 0.000 1.029 140 S CA 1.178 59.274 58.200 -0.173 0.000 0.988 140 S CB -0.572 62.550 63.200 -0.130 0.000 0.838 140 S HN 0.433 nan 8.310 nan 0.000 0.462 141 V N 2.884 122.578 119.914 -0.367 0.000 2.358 141 V HA -0.152 3.927 4.120 -0.069 0.000 0.246 141 V C 2.075 177.995 176.094 -0.290 0.000 1.047 141 V CA 1.572 63.621 62.300 -0.419 0.000 1.035 141 V CB -0.869 30.505 31.823 -0.748 0.000 0.658 141 V HN 0.381 nan 8.190 nan 0.000 0.452 142 N N 0.255 118.777 118.700 -0.296 0.000 2.104 142 N HA -0.138 4.561 4.740 -0.069 0.000 0.190 142 N C 2.096 177.531 175.510 -0.125 0.000 1.024 142 N CA 1.762 54.698 53.050 -0.190 0.000 0.853 142 N CB -0.489 37.889 38.487 -0.182 0.000 1.008 142 N HN 0.358 nan 8.380 nan 0.000 0.424 143 S N 0.315 115.939 115.700 -0.127 0.000 2.368 143 S HA -0.041 4.388 4.470 -0.069 0.000 0.225 143 S C 2.022 176.574 174.600 -0.080 0.000 1.030 143 S CA 1.057 59.206 58.200 -0.085 0.000 0.999 143 S CB -0.329 62.824 63.200 -0.077 0.000 0.844 143 S HN 0.514 nan 8.310 nan 0.000 0.459 144 A N 1.466 124.225 122.820 -0.102 0.000 1.902 144 A HA 0.104 4.382 4.320 -0.069 0.000 0.217 144 A C 2.335 179.875 177.584 -0.074 0.000 1.181 144 A CA 1.705 53.690 52.037 -0.088 0.000 0.623 144 A CB -1.027 17.909 19.000 -0.106 0.000 0.818 144 A HN 0.514 nan 8.150 nan 0.000 0.443 145 A N -0.164 122.608 122.820 -0.081 0.000 1.898 145 A HA 0.188 4.467 4.320 -0.069 0.000 0.216 145 A C 2.493 180.052 177.584 -0.042 0.000 1.181 145 A CA 1.977 53.980 52.037 -0.057 0.000 0.620 145 A CB -0.974 17.992 19.000 -0.056 0.000 0.819 145 A HN 1.039 nan 8.150 nan 0.000 0.442 146 A N -0.224 122.571 122.820 -0.043 0.000 1.902 146 A HA -0.166 4.113 4.320 -0.069 0.000 0.217 146 A C 2.261 179.828 177.584 -0.030 0.000 1.181 146 A CA 1.502 53.521 52.037 -0.029 0.000 0.623 146 A CB -0.461 18.523 19.000 -0.027 0.000 0.818 146 A HN 0.541 nan 8.150 nan 0.000 0.443 147 R N -1.280 119.196 120.500 -0.039 0.000 2.073 147 R HA -0.107 4.192 4.340 -0.069 0.000 0.234 147 R C 2.128 178.403 176.300 -0.043 0.000 1.134 147 R CA 1.416 57.492 56.100 -0.039 0.000 0.952 147 R CB -0.624 29.649 30.300 -0.045 0.000 0.850 147 R HN 0.482 nan 8.270 nan 0.000 0.433 148 L N 1.492 122.687 121.223 -0.047 0.000 2.012 148 L HA -0.230 4.069 4.340 -0.069 0.000 0.210 148 L C 2.406 179.252 176.870 -0.039 0.000 1.073 148 L CA 1.896 56.704 54.840 -0.054 0.000 0.748 148 L CB -0.675 41.352 42.059 -0.054 0.000 0.891 148 L HN 0.080 nan 8.230 nan 0.000 0.431 149 Q N -0.850 118.935 119.800 -0.025 0.000 2.050 149 Q HA -0.213 4.085 4.340 -0.069 0.000 0.202 149 Q C 2.517 178.510 176.000 -0.013 0.000 0.980 149 Q CA 2.324 58.120 55.803 -0.012 0.000 0.840 149 Q CB -0.707 28.028 28.738 -0.004 0.000 0.898 149 Q HN 0.567 nan 8.270 nan 0.000 0.424 150 S N -0.596 115.094 115.700 -0.017 0.000 2.387 150 S HA -0.187 4.242 4.470 -0.069 0.000 0.230 150 S C 1.853 176.440 174.600 -0.021 0.000 1.035 150 S CA 1.706 59.897 58.200 -0.017 0.000 1.014 150 S CB -0.649 62.540 63.200 -0.019 0.000 0.836 150 S HN 0.678 nan 8.310 nan 0.000 0.466 151 S N -0.264 115.417 115.700 -0.031 0.000 2.547 151 S HA 0.263 4.692 4.470 -0.069 0.000 0.235 151 S C 1.383 175.964 174.600 -0.033 0.000 0.980 151 S CA 1.064 59.240 58.200 -0.039 0.000 0.941 151 S CB -0.380 62.784 63.200 -0.060 0.000 0.763 151 S HN 1.378 nan 8.310 nan 0.000 0.532 152 G N -0.466 108.321 108.800 -0.022 0.000 2.145 152 G HA2 -0.113 3.805 3.960 -0.069 0.000 0.145 152 G HA3 -0.113 3.805 3.960 -0.069 0.000 0.145 152 G C -0.277 174.622 174.900 -0.001 0.000 1.017 152 G CA -0.226 44.868 45.100 -0.010 0.000 0.682 152 G HN 0.632 nan 8.290 nan 0.000 0.504 153 V N 2.153 122.064 119.914 -0.004 0.000 2.513 153 V HA 0.663 4.742 4.120 -0.069 0.000 0.299 153 V C 0.711 176.819 176.094 0.023 0.000 1.035 153 V CA -0.944 61.363 62.300 0.012 0.000 0.889 153 V CB 1.824 33.638 31.823 -0.016 0.000 0.988 153 V HN 0.406 nan 8.190 nan 0.000 0.440 154 M N 5.715 125.340 119.600 0.043 0.000 2.266 154 M HA 0.294 4.733 4.480 -0.069 0.000 0.340 154 M C -0.990 175.340 176.300 0.050 0.000 1.486 154 M CA 0.168 55.496 55.300 0.047 0.000 1.209 154 M CB 0.683 33.316 32.600 0.056 0.000 1.714 154 M HN 0.435 nan 8.290 nan 0.000 0.459 155 V N 5.862 125.799 119.914 0.038 0.000 2.364 155 V HA 0.541 4.619 4.120 -0.069 0.000 0.272 155 V C 0.317 176.435 176.094 0.040 0.000 1.036 155 V CA -0.728 61.593 62.300 0.036 0.000 0.880 155 V CB 0.743 32.575 31.823 0.017 0.000 0.991 155 V HN 0.900 nan 8.190 nan 0.000 0.460 156 A N 5.601 128.450 122.820 0.049 0.000 2.303 156 A HA 0.876 5.155 4.320 -0.069 0.000 0.320 156 A C -0.446 177.164 177.584 0.044 0.000 1.192 156 A CA -0.526 51.539 52.037 0.047 0.000 0.821 156 A CB 1.488 20.522 19.000 0.056 0.000 1.188 156 A HN 1.257 nan 8.150 nan 0.000 0.492 157 V N -0.132 119.802 119.914 0.034 0.000 2.823 157 V HA 0.916 4.994 4.120 -0.069 0.000 0.312 157 V C 0.272 176.384 176.094 0.030 0.000 1.072 157 V CA -0.575 61.746 62.300 0.035 0.000 0.937 157 V CB 1.181 33.019 31.823 0.026 0.000 1.013 157 V HN 1.654 nan 8.190 nan 0.000 0.430 158 A N 2.746 125.591 122.820 0.042 0.000 2.440 158 A HA 0.710 4.988 4.320 -0.069 0.000 0.251 158 A C 1.486 179.077 177.584 0.011 0.000 1.089 158 A CA 0.207 52.266 52.037 0.037 0.000 0.779 158 A CB 0.716 19.753 19.000 0.062 0.000 1.022 158 A HN 2.121 nan 8.150 nan 0.000 0.492 159 A N 2.091 124.901 122.820 -0.017 0.000 2.015 159 A HA 0.437 4.716 4.320 -0.069 0.000 0.219 159 A C 1.502 179.041 177.584 -0.075 0.000 1.163 159 A CA 1.665 53.676 52.037 -0.044 0.000 0.646 159 A CB -0.907 18.041 19.000 -0.087 0.000 0.806 159 A HN 2.853 nan 8.150 nan 0.000 0.448 160 G N -1.776 106.986 108.800 -0.063 0.000 2.570 160 G HA2 0.006 3.925 3.960 -0.069 0.000 0.686 160 G HA3 0.006 3.925 3.960 -0.069 0.000 0.686 160 G C -0.687 174.164 174.900 -0.082 0.000 1.257 160 G CA -0.201 44.807 45.100 -0.154 0.000 0.846 160 G HN 0.233 nan 8.290 nan 0.000 0.627 161 N N 0.213 118.862 118.700 -0.086 0.000 2.389 161 N HA 0.165 4.864 4.740 -0.069 0.000 0.260 161 N C 0.782 176.318 175.510 0.044 0.000 1.191 161 N CA -0.150 52.942 53.050 0.069 0.000 0.885 161 N CB 0.354 38.821 38.487 -0.033 0.000 1.162 161 N HN 0.519 nan 8.380 nan 0.000 0.512 162 N N 0.436 119.093 118.700 -0.071 0.000 2.235 162 N HA 0.021 4.720 4.740 -0.069 0.000 0.209 162 N C -0.149 175.396 175.510 0.059 0.000 1.122 162 N CA -0.215 52.818 53.050 -0.028 0.000 0.845 162 N CB 0.111 38.528 38.487 -0.117 0.000 1.004 162 N HN -0.009 nan 8.380 nan 0.000 0.499 163 N N 0.373 119.137 118.700 0.106 0.000 2.707 163 N HA -0.262 4.437 4.740 -0.069 0.000 0.253 163 N C -1.214 174.418 175.510 0.202 0.000 0.998 163 N CA 0.784 53.953 53.050 0.200 0.000 0.751 163 N CB -1.001 37.605 38.487 0.199 0.000 0.920 163 N HN 0.459 nan 8.380 nan 0.000 0.539 164 A N -0.337 122.440 122.820 -0.072 0.000 2.564 164 A HA 0.496 4.774 4.320 -0.069 0.000 0.288 164 A C -0.964 176.193 177.584 -0.712 0.000 1.164 164 A CA -0.537 51.371 52.037 -0.215 0.000 0.712 164 A CB 0.984 20.033 19.000 0.083 0.000 1.303 164 A HN 0.276 nan 8.150 nan 0.000 0.418 165 D N 0.959 121.068 120.400 -0.485 0.000 2.401 165 D HA 0.327 4.925 4.640 -0.069 0.000 0.254 165 D C 1.257 177.535 176.300 -0.036 0.000 1.192 165 D CA 0.728 54.515 54.000 -0.355 0.000 0.885 165 D CB 1.427 42.169 40.800 -0.097 0.000 1.147 165 D HN 0.574 nan 8.370 nan 0.000 0.478 166 A N 5.167 127.964 122.820 -0.039 0.000 2.216 166 A HA -0.174 4.104 4.320 -0.069 0.000 0.214 166 A C 2.050 179.751 177.584 0.196 0.000 1.160 166 A CA 0.764 52.886 52.037 0.141 0.000 0.725 166 A CB -0.348 18.671 19.000 0.032 0.000 0.784 166 A HN 0.766 nan 8.150 nan 0.000 0.472 167 R N -0.187 120.372 120.500 0.097 0.000 2.193 167 R HA -0.085 4.214 4.340 -0.069 0.000 0.229 167 R C 0.509 176.833 176.300 0.039 0.000 1.110 167 R CA 1.792 57.929 56.100 0.061 0.000 0.988 167 R CB -0.663 29.641 30.300 0.006 0.000 0.871 167 R HN 0.588 nan 8.270 nan 0.000 0.458 168 N N -0.794 117.895 118.700 -0.017 0.000 2.235 168 N HA 0.115 4.814 4.740 -0.069 0.000 0.209 168 N C -1.145 174.099 175.510 -0.442 0.000 1.122 168 N CA -0.218 52.687 53.050 -0.241 0.000 0.845 168 N CB 0.399 38.655 38.487 -0.386 0.000 1.004 168 N HN 0.134 nan 8.380 nan 0.000 0.499 169 Y N -0.538 119.847 120.300 0.142 0.000 2.499 169 Y HA 0.506 5.014 4.550 -0.071 0.000 0.347 169 Y C -0.114 175.843 175.900 0.096 0.000 0.987 169 Y CA -0.972 57.200 58.100 0.119 0.000 1.044 169 Y CB 1.935 40.435 38.460 0.066 0.000 1.245 169 Y HN -0.247 nan 8.280 nan 0.000 0.461 170 S N 2.608 118.424 115.700 0.194 0.000 2.542 170 S HA 0.355 4.784 4.470 -0.069 0.000 0.293 170 S C -2.395 172.217 174.600 0.021 0.000 1.089 170 S CA -1.337 56.869 58.200 0.010 0.000 0.961 170 S CB 2.026 65.088 63.200 -0.229 0.000 1.062 170 S HN 0.472 nan 8.310 nan 0.000 0.483 171 P HA 0.183 nan 4.420 nan 0.000 0.253 171 P C 0.946 178.248 177.300 0.005 0.000 1.260 171 P CA 0.068 63.134 63.100 -0.057 0.000 0.800 171 P CB -0.186 31.473 31.700 -0.068 0.000 1.162 172 A N 1.740 124.591 122.820 0.052 0.000 1.927 172 A HA -0.230 4.048 4.320 -0.069 0.000 0.220 172 A C 2.302 179.927 177.584 0.068 0.000 1.185 172 A CA 2.548 54.621 52.037 0.060 0.000 0.639 172 A CB -1.543 17.508 19.000 0.085 0.000 0.820 172 A HN 0.421 nan 8.150 nan 0.000 0.451 173 S N -0.523 115.238 115.700 0.102 0.000 2.607 173 S HA 0.045 4.473 4.470 -0.069 0.000 0.224 173 S C 0.594 175.249 174.600 0.093 0.000 0.969 173 S CA 0.597 58.871 58.200 0.122 0.000 0.927 173 S CB -0.232 63.103 63.200 0.224 0.000 0.772 173 S HN 0.506 nan 8.310 nan 0.000 0.533 174 E N 3.122 123.349 120.200 0.046 0.000 2.220 174 E HA 0.252 4.560 4.350 -0.069 0.000 0.272 174 E C -1.863 174.754 176.600 0.028 0.000 1.099 174 E CA -2.461 53.955 56.400 0.026 0.000 0.907 174 E CB 0.891 30.584 29.700 -0.011 0.000 1.022 174 E HN 0.123 nan 8.360 nan 0.000 0.428 175 P HA -0.141 nan 4.420 nan 0.000 0.218 175 P C 0.880 178.193 177.300 0.023 0.000 1.149 175 P CA 1.321 64.438 63.100 0.029 0.000 0.817 175 P CB 0.133 31.851 31.700 0.030 0.000 0.785 176 S N -1.484 114.226 115.700 0.017 0.000 2.515 176 S HA 0.025 4.453 4.470 -0.069 0.000 0.231 176 S C 0.986 175.596 174.600 0.016 0.000 0.987 176 S CA 0.292 58.501 58.200 0.015 0.000 0.936 176 S CB -1.488 61.717 63.200 0.009 0.000 0.766 176 S HN 0.086 nan 8.310 nan 0.000 0.528 177 V N -1.893 118.030 119.914 0.014 0.000 3.406 177 V HA 0.605 4.684 4.120 -0.069 0.000 0.305 177 V C 0.260 176.368 176.094 0.022 0.000 1.136 177 V CA -1.392 60.918 62.300 0.016 0.000 1.011 177 V CB 0.832 32.661 31.823 0.010 0.000 1.221 177 V HN 0.276 nan 8.190 nan 0.000 0.454 178 c N 1.505 120.120 118.600 0.025 0.000 2.239 178 c HA 0.683 5.211 4.570 -0.069 0.000 0.323 178 c C 0.526 174.625 174.090 0.014 0.000 1.205 178 c CA 0.035 56.380 56.329 0.027 0.000 1.584 178 c CB -0.862 41.672 42.510 0.041 0.000 2.201 178 c HN 0.999 nan 8.230 nan 0.000 0.475 179 T N 5.133 119.686 114.554 -0.002 0.000 2.767 179 T HA 0.439 4.748 4.350 -0.069 0.000 0.288 179 T C -0.250 174.407 174.700 -0.072 0.000 0.963 179 T CA -0.204 61.882 62.100 -0.023 0.000 1.019 179 T CB 0.998 69.855 68.868 -0.018 0.000 0.923 179 T HN 0.485 nan 8.240 nan 0.000 0.468 180 V N 3.384 123.251 119.914 -0.079 0.000 2.378 180 V HA 0.654 4.733 4.120 -0.069 0.000 0.288 180 V C 0.846 176.815 176.094 -0.208 0.000 1.016 180 V CA -0.817 61.408 62.300 -0.125 0.000 0.840 180 V CB 1.502 33.310 31.823 -0.026 0.000 0.994 180 V HN 1.009 nan 8.190 nan 0.000 0.431 181 G N 3.022 111.514 108.800 -0.514 0.000 2.547 181 G HA2 0.712 4.631 3.960 -0.069 0.000 0.291 181 G HA3 0.712 4.631 3.960 -0.069 0.000 0.291 181 G C -0.406 174.407 174.900 -0.144 0.000 1.211 181 G CA -0.127 44.618 45.100 -0.592 0.000 0.950 181 G HN 1.075 nan 8.290 nan 0.000 0.504 182 A N -0.285 122.646 122.820 0.186 0.000 2.350 182 A HA 0.813 5.091 4.320 -0.069 0.000 0.324 182 A C 0.214 178.008 177.584 0.349 0.000 1.118 182 A CA -0.093 52.116 52.037 0.286 0.000 0.783 182 A CB 1.474 20.648 19.000 0.290 0.000 1.236 182 A HN 1.632 nan 8.150 nan 0.000 0.457 183 S N 0.742 116.613 115.700 0.284 0.000 2.677 183 S HA 0.804 5.232 4.470 -0.069 0.000 0.304 183 S C -0.780 173.967 174.600 0.245 0.000 1.108 183 S CA -0.415 57.894 58.200 0.182 0.000 0.944 183 S CB 1.612 64.904 63.200 0.153 0.000 1.127 183 S HN 0.855 nan 8.310 nan 0.000 0.511 184 D N -0.851 119.608 120.400 0.098 0.000 2.592 184 D HA 0.329 4.928 4.640 -0.069 0.000 0.259 184 D C 1.072 177.055 176.300 -0.529 0.000 1.144 184 D CA -1.078 52.898 54.000 -0.041 0.000 1.080 184 D CB 0.528 41.293 40.800 -0.058 0.000 1.225 184 D HN 0.681 nan 8.370 nan 0.000 0.619 185 R N -1.153 118.608 120.500 -1.231 0.000 2.280 185 R HA -0.043 4.255 4.340 -0.069 0.000 0.207 185 R C 0.316 176.001 176.300 -1.024 0.000 1.043 185 R CA 0.856 55.901 56.100 -1.759 0.000 1.006 185 R CB -0.589 28.458 30.300 -2.090 0.000 0.885 185 R HN 0.385 nan 8.270 nan 0.000 0.467 186 Y N 1.245 121.321 120.300 -0.374 0.000 2.493 186 Y HA 0.201 4.710 4.550 -0.069 0.000 0.275 186 Y C -0.234 175.576 175.900 -0.151 0.000 1.183 186 Y CA -0.622 57.351 58.100 -0.213 0.000 1.258 186 Y CB 0.238 38.593 38.460 -0.175 0.000 1.108 186 Y HN 0.084 nan 8.280 nan 0.000 0.521 187 D N 0.462 120.819 120.400 -0.071 0.000 2.870 187 D HA -0.210 4.389 4.640 -0.069 0.000 0.228 187 D C -0.318 175.946 176.300 -0.060 0.000 1.147 187 D CA 0.608 54.583 54.000 -0.043 0.000 0.757 187 D CB -0.961 39.819 40.800 -0.033 0.000 1.091 187 D HN 0.403 nan 8.370 nan 0.000 0.429 188 R N 0.104 120.573 120.500 -0.053 0.000 2.598 188 R HA 0.485 4.784 4.340 -0.069 0.000 0.279 188 R C 0.735 176.965 176.300 -0.117 0.000 0.984 188 R CA -0.896 55.153 56.100 -0.086 0.000 0.999 188 R CB 1.398 31.662 30.300 -0.060 0.000 1.114 188 R HN 0.020 nan 8.270 nan 0.000 0.493 189 R N 1.326 121.723 120.500 -0.172 0.000 2.537 189 R HA -0.006 4.293 4.340 -0.069 0.000 0.281 189 R C -0.618 175.605 176.300 -0.128 0.000 0.988 189 R CA 0.339 56.349 56.100 -0.150 0.000 1.077 189 R CB 0.424 30.645 30.300 -0.132 0.000 0.932 189 R HN 0.621 nan 8.270 nan 0.000 0.409 190 S N 2.376 117.970 115.700 -0.177 0.000 2.558 190 S HA -0.072 4.357 4.470 -0.069 0.000 0.288 190 S C 1.479 175.773 174.600 -0.511 0.000 1.318 190 S CA 0.047 57.970 58.200 -0.462 0.000 1.056 190 S CB 1.321 63.951 63.200 -0.951 0.000 0.853 190 S HN 0.825 nan 8.310 nan 0.000 0.505 191 S N 2.222 117.690 115.700 -0.387 0.000 2.419 191 S HA -0.179 4.249 4.470 -0.069 0.000 0.235 191 S C 1.337 175.900 174.600 -0.062 0.000 1.019 191 S CA 1.310 59.425 58.200 -0.141 0.000 0.982 191 S CB -0.696 62.498 63.200 -0.010 0.000 0.789 191 S HN 0.832 nan 8.310 nan 0.000 0.490 192 F N 1.433 121.438 119.950 0.091 0.000 2.754 192 F HA 0.502 4.987 4.527 -0.070 0.000 0.297 192 F C 0.951 176.805 175.800 0.089 0.000 1.122 192 F CA -0.668 57.378 58.000 0.078 0.000 1.400 192 F CB -0.923 38.111 39.000 0.056 0.000 1.117 192 F HN 0.104 nan 8.300 nan 0.000 0.587 193 S N 1.584 117.242 115.700 -0.070 0.000 2.533 193 S HA 0.101 4.530 4.470 -0.069 0.000 0.282 193 S C 0.218 174.928 174.600 0.183 0.000 1.304 193 S CA -0.441 57.834 58.200 0.125 0.000 1.063 193 S CB -0.312 62.952 63.200 0.106 0.000 0.881 193 S HN 0.502 nan 8.310 nan 0.000 0.493 194 N N 1.935 120.689 118.700 0.090 0.000 2.371 194 N HA 0.374 5.073 4.740 -0.069 0.000 0.243 194 N C -0.667 174.888 175.510 0.076 0.000 1.287 194 N CA 0.149 53.175 53.050 -0.041 0.000 0.911 194 N CB 0.339 38.726 38.487 -0.168 0.000 1.142 194 N HN 0.720 nan 8.380 nan 0.000 0.451 195 Y N -2.490 117.860 120.300 0.083 0.000 2.974 195 Y HA 0.819 5.328 4.550 -0.068 0.000 0.310 195 Y C 0.023 175.976 175.900 0.088 0.000 1.551 195 Y CA -0.876 57.290 58.100 0.111 0.000 1.084 195 Y CB 0.648 39.201 38.460 0.154 0.000 1.446 195 Y HN 0.713 nan 8.280 nan 0.000 0.472 196 G N -0.298 108.718 108.800 0.359 0.000 2.381 196 G HA2 0.194 4.113 3.960 -0.069 0.000 0.672 196 G HA3 0.194 4.113 3.960 -0.069 0.000 0.672 196 G C 0.185 175.163 174.900 0.129 0.000 1.324 196 G CA -0.195 45.031 45.100 0.210 0.000 0.975 196 G HN 1.538 nan 8.290 nan 0.000 0.593 197 S N -1.315 114.440 115.700 0.091 0.000 2.474 197 S HA 0.017 4.446 4.470 -0.069 0.000 0.235 197 S C 2.219 176.845 174.600 0.043 0.000 0.997 197 S CA 1.897 60.131 58.200 0.056 0.000 0.949 197 S CB 0.391 63.616 63.200 0.043 0.000 0.766 197 S HN 1.698 nan 8.310 nan 0.000 0.517 198 V N 0.743 120.683 119.914 0.043 0.000 3.041 198 V HA 0.232 4.311 4.120 -0.069 0.000 0.260 198 V C 0.616 176.720 176.094 0.016 0.000 1.105 198 V CA 0.401 62.720 62.300 0.032 0.000 1.125 198 V CB -0.633 31.214 31.823 0.040 0.000 0.730 198 V HN 0.410 nan 8.190 nan 0.000 0.479 199 L N 1.026 122.253 121.223 0.008 0.000 2.490 199 L HA 0.083 4.381 4.340 -0.069 0.000 0.274 199 L C 1.362 178.223 176.870 -0.015 0.000 1.201 199 L CA 1.013 55.828 54.840 -0.043 0.000 0.869 199 L CB 0.278 42.281 42.059 -0.095 0.000 1.123 199 L HN 0.238 nan 8.230 nan 0.000 0.484 200 D N 2.122 122.503 120.400 -0.031 0.000 2.324 200 D HA 0.211 4.810 4.640 -0.069 0.000 0.212 200 D C 0.036 176.352 176.300 0.027 0.000 0.984 200 D CA 0.738 54.743 54.000 0.009 0.000 0.885 200 D CB 1.040 41.849 40.800 0.016 0.000 0.996 200 D HN 0.279 nan 8.370 nan 0.000 0.505 201 I N -0.756 119.801 120.570 -0.022 0.000 2.842 201 I HA 0.261 4.390 4.170 -0.069 0.000 0.296 201 I C -1.975 174.091 176.117 -0.085 0.000 1.538 201 I CA -0.657 60.669 61.300 0.044 0.000 0.994 201 I CB 1.858 39.897 38.000 0.065 0.000 1.372 201 I HN -0.351 nan 8.210 nan 0.000 0.478 202 F N 3.568 123.549 119.950 0.051 0.000 2.492 202 F HA 0.875 5.363 4.527 -0.066 0.000 0.327 202 F C 0.783 176.605 175.800 0.037 0.000 1.079 202 F CA -0.139 57.889 58.000 0.047 0.000 0.967 202 F CB 2.180 41.204 39.000 0.040 0.000 1.169 202 F HN 0.494 nan 8.300 nan 0.000 0.472 203 G N 1.455 110.365 108.800 0.184 0.000 2.642 203 G HA2 0.618 4.536 3.960 -0.069 0.000 0.293 203 G HA3 0.618 4.536 3.960 -0.069 0.000 0.293 203 G C -3.268 171.624 174.900 -0.014 0.000 1.341 203 G CA -2.054 43.074 45.100 0.047 0.000 0.916 203 G HN 0.224 nan 8.290 nan 0.000 0.474 204 P HA 0.213 nan 4.420 nan 0.000 0.263 204 P C 0.633 177.835 177.300 -0.163 0.000 1.195 204 P CA 0.542 63.428 63.100 -0.356 0.000 0.762 204 P CB 1.314 32.285 31.700 -1.216 0.000 0.799 205 G N 1.664 110.578 108.800 0.189 0.000 3.040 205 G HA2 0.037 3.956 3.960 -0.069 0.000 0.214 205 G HA3 0.037 3.956 3.960 -0.069 0.000 0.214 205 G C -0.134 175.036 174.900 0.450 0.000 1.093 205 G CA 0.127 45.411 45.100 0.307 0.000 0.931 205 G HN 0.421 nan 8.290 nan 0.000 0.632 206 T N 2.380 117.240 114.554 0.510 0.000 2.749 206 T HA 0.442 4.751 4.350 -0.069 0.000 0.287 206 T C -0.753 174.245 174.700 0.498 0.000 0.970 206 T CA -0.092 62.295 62.100 0.478 0.000 0.980 206 T CB 1.292 70.360 68.868 0.334 0.000 0.924 206 T HN 0.181 nan 8.240 nan 0.000 0.456 207 D N 2.109 122.717 120.400 0.347 0.000 2.848 207 D HA -0.126 4.473 4.640 -0.069 0.000 0.245 207 D C -0.528 175.992 176.300 0.366 0.000 1.122 207 D CA 0.432 54.614 54.000 0.302 0.000 0.769 207 D CB -0.787 40.169 40.800 0.260 0.000 1.025 207 D HN 0.335 nan 8.370 nan 0.000 0.423 208 I N 1.252 121.971 120.570 0.249 0.000 2.304 208 I HA 0.224 4.353 4.170 -0.069 0.000 0.291 208 I C 0.745 176.959 176.117 0.162 0.000 1.018 208 I CA -0.877 60.524 61.300 0.169 0.000 1.260 208 I CB 0.973 39.096 38.000 0.205 0.000 1.390 208 I HN 0.091 nan 8.210 nan 0.000 0.475 209 L N 6.747 127.996 121.223 0.044 0.000 2.319 209 L HA 0.524 4.823 4.340 -0.069 0.000 0.280 209 L C 0.183 176.844 176.870 -0.349 0.000 1.099 209 L CA 1.015 55.810 54.840 -0.075 0.000 0.828 209 L CB 1.005 43.041 42.059 -0.038 0.000 1.150 209 L HN 0.725 nan 8.230 nan 0.000 0.442 210 S N 1.664 116.993 115.700 -0.619 0.000 2.727 210 S HA 0.634 5.063 4.470 -0.069 0.000 0.278 210 S C -0.780 173.342 174.600 -0.797 0.000 1.186 210 S CA -0.083 57.542 58.200 -0.959 0.000 0.836 210 S CB 0.899 63.388 63.200 -1.185 0.000 1.186 210 S HN 0.895 nan 8.310 nan 0.000 0.499 211 T N 0.512 114.701 114.554 -0.609 0.000 2.900 211 T HA 0.412 4.721 4.350 -0.069 0.000 0.307 211 T C -0.432 174.316 174.700 0.079 0.000 1.065 211 T CA -0.267 61.612 62.100 -0.367 0.000 1.105 211 T CB 0.394 68.870 68.868 -0.653 0.000 0.979 211 T HN 0.551 nan 8.240 nan 0.000 0.544 212 W N 2.518 123.814 121.300 -0.007 0.000 3.047 212 W HA 0.492 5.112 4.660 -0.067 0.000 0.341 212 W C -0.433 176.191 176.519 0.174 0.000 1.225 212 W CA -1.660 55.744 57.345 0.098 0.000 1.150 212 W CB 1.618 31.126 29.460 0.079 0.000 1.470 212 W HN 0.942 nan 8.180 nan 0.000 0.578 213 I N 0.773 121.196 120.570 -0.245 0.000 3.060 213 I HA 0.478 4.607 4.170 -0.069 0.000 0.285 213 I C 1.124 177.301 176.117 0.100 0.000 1.190 213 I CA 1.082 62.331 61.300 -0.086 0.000 1.363 213 I CB 0.161 38.013 38.000 -0.247 0.000 1.396 213 I HN 0.766 nan 8.210 nan 0.000 0.607 214 G N 2.359 111.192 108.800 0.055 0.000 2.176 214 G HA2 -0.056 3.862 3.960 -0.069 0.000 0.252 214 G HA3 -0.056 3.862 3.960 -0.069 0.000 0.252 214 G C 0.941 175.838 174.900 -0.006 0.000 1.024 214 G CA 0.342 45.468 45.100 0.043 0.000 0.755 214 G HN 2.266 nan 8.290 nan 0.000 0.507 215 G N -1.632 107.110 108.800 -0.097 0.000 2.305 215 G HA2 0.033 3.951 3.960 -0.069 0.000 0.287 215 G HA3 0.033 3.951 3.960 -0.069 0.000 0.287 215 G C 0.529 175.317 174.900 -0.186 0.000 1.036 215 G CA 1.489 46.311 45.100 -0.463 0.000 0.887 215 G HN 1.932 nan 8.290 nan 0.000 0.505 216 S N -1.432 114.361 115.700 0.156 0.000 2.753 216 S HA 0.945 5.373 4.470 -0.069 0.000 0.302 216 S C 0.395 175.168 174.600 0.289 0.000 1.104 216 S CA 0.720 59.044 58.200 0.207 0.000 0.968 216 S CB 1.651 64.968 63.200 0.195 0.000 1.278 216 S HN 1.432 nan 8.310 nan 0.000 0.549 217 T N -0.442 114.194 114.554 0.136 0.000 2.900 217 T HA 0.802 5.111 4.350 -0.069 0.000 0.303 217 T C -1.014 173.651 174.700 -0.058 0.000 1.142 217 T CA -1.008 61.086 62.100 -0.009 0.000 1.007 217 T CB 1.600 70.364 68.868 -0.173 0.000 1.156 217 T HN 0.991 nan 8.240 nan 0.000 0.490 218 R N -0.355 120.089 120.500 -0.093 0.000 2.712 218 R HA 0.716 5.014 4.340 -0.069 0.000 0.272 218 R C -1.735 174.530 176.300 -0.059 0.000 1.032 218 R CA -0.984 55.008 56.100 -0.181 0.000 0.874 218 R CB 1.081 31.092 30.300 -0.481 0.000 1.256 218 R HN 0.534 nan 8.270 nan 0.000 0.468 219 S N 1.537 117.185 115.700 -0.086 0.000 2.433 219 S HA 0.602 5.031 4.470 -0.069 0.000 0.310 219 S C 0.016 174.565 174.600 -0.085 0.000 1.097 219 S CA -0.738 57.466 58.200 0.006 0.000 1.103 219 S CB 0.425 63.641 63.200 0.027 0.000 0.992 219 S HN 0.498 nan 8.310 nan 0.000 0.469 220 I N -0.660 119.850 120.570 -0.101 0.000 3.145 220 I HA 0.825 4.954 4.170 -0.069 0.000 0.313 220 I C -0.620 175.465 176.117 -0.054 0.000 1.122 220 I CA -0.883 60.309 61.300 -0.180 0.000 0.987 220 I CB 2.258 40.039 38.000 -0.364 0.000 1.236 220 I HN 0.355 nan 8.210 nan 0.000 0.453 221 S N 0.391 116.051 115.700 -0.067 0.000 2.542 221 S HA 0.985 5.414 4.470 -0.069 0.000 0.293 221 S C -0.286 174.184 174.600 -0.218 0.000 1.089 221 S CA -0.355 57.846 58.200 0.002 0.000 0.961 221 S CB 1.744 65.003 63.200 0.099 0.000 1.062 221 S HN 1.324 nan 8.310 nan 0.000 0.483 222 G N 0.339 109.077 108.800 -0.105 0.000 2.328 222 G HA2 0.302 4.220 3.960 -0.069 0.000 0.299 222 G HA3 0.302 4.220 3.960 -0.069 0.000 0.299 222 G C 0.320 175.355 174.900 0.225 0.000 1.435 222 G CA -0.020 44.913 45.100 -0.278 0.000 0.865 222 G HN 0.722 nan 8.290 nan 0.000 0.601 223 T N -1.869 112.850 114.554 0.274 0.000 3.007 223 T HA -0.007 4.302 4.350 -0.069 0.000 0.270 223 T C 2.272 177.059 174.700 0.145 0.000 1.107 223 T CA 2.201 64.441 62.100 0.234 0.000 1.118 223 T CB -0.085 68.883 68.868 0.167 0.000 0.889 223 T HN 0.458 nan 8.240 nan 0.000 0.506 224 S N 1.184 116.958 115.700 0.123 0.000 2.419 224 S HA 0.017 4.446 4.470 -0.069 0.000 0.233 224 S C 1.724 176.374 174.600 0.083 0.000 1.016 224 S CA 1.281 59.555 58.200 0.122 0.000 0.974 224 S CB -0.367 62.964 63.200 0.218 0.000 0.786 224 S HN 0.398 nan 8.310 nan 0.000 0.492 225 M N 0.438 120.110 119.600 0.119 0.000 2.435 225 M HA 0.310 4.749 4.480 -0.069 0.000 0.265 225 M C 2.087 178.537 176.300 0.250 0.000 1.104 225 M CA 0.553 55.952 55.300 0.165 0.000 1.140 225 M CB -0.634 32.085 32.600 0.198 0.000 1.372 225 M HN 0.260 nan 8.290 nan 0.000 0.456 226 A N -0.577 122.373 122.820 0.218 0.000 1.897 226 A HA -0.099 4.180 4.320 -0.069 0.000 0.215 226 A C 2.247 179.939 177.584 0.181 0.000 1.181 226 A CA 2.040 54.196 52.037 0.200 0.000 0.620 226 A CB -1.156 17.928 19.000 0.140 0.000 0.821 226 A HN 0.422 nan 8.150 nan 0.000 0.443 227 T N 0.975 115.604 114.554 0.124 0.000 2.652 227 T HA -0.099 4.209 4.350 -0.069 0.000 0.267 227 T C -0.260 174.486 174.700 0.075 0.000 1.039 227 T CA 1.823 63.975 62.100 0.086 0.000 1.153 227 T CB -1.164 67.747 68.868 0.072 0.000 0.863 227 T HN 0.490 nan 8.240 nan 0.000 0.428 228 P HA -0.088 nan 4.420 nan 0.000 0.220 228 P C 0.781 178.039 177.300 -0.070 0.000 1.148 228 P CA 1.345 64.431 63.100 -0.024 0.000 0.803 228 P CB -0.167 31.486 31.700 -0.078 0.000 0.782 229 H N -0.490 118.555 119.070 -0.043 0.000 2.321 229 H HA -0.081 4.434 4.556 -0.069 0.000 0.300 229 H C 2.035 177.347 175.328 -0.027 0.000 1.087 229 H CA 1.505 57.510 56.048 -0.072 0.000 1.319 229 H CB -0.819 28.886 29.762 -0.095 0.000 1.379 229 H HN -0.107 nan 8.280 nan 0.000 0.501 230 V N 0.371 120.366 119.914 0.134 0.000 2.379 230 V HA -0.204 3.874 4.120 -0.069 0.000 0.245 230 V C 2.527 178.672 176.094 0.085 0.000 1.044 230 V CA 1.443 63.805 62.300 0.103 0.000 1.036 230 V CB -0.874 31.003 31.823 0.090 0.000 0.664 230 V HN 0.574 nan 8.190 nan 0.000 0.453 231 A N 0.656 123.516 122.820 0.066 0.000 1.883 231 A HA -0.121 4.158 4.320 -0.069 0.000 0.217 231 A C 2.421 180.037 177.584 0.053 0.000 1.186 231 A CA 2.057 54.129 52.037 0.059 0.000 0.624 231 A CB -1.278 17.752 19.000 0.048 0.000 0.822 231 A HN 0.519 nan 8.150 nan 0.000 0.444 232 G N -0.320 108.494 108.800 0.023 0.000 2.418 232 G HA2 -0.150 3.768 3.960 -0.069 0.000 0.217 232 G HA3 -0.150 3.768 3.960 -0.069 0.000 0.217 232 G C 1.499 176.443 174.900 0.075 0.000 1.158 232 G CA 1.225 46.333 45.100 0.014 0.000 0.771 232 G HN 0.494 nan 8.290 nan 0.000 0.545 233 L N 1.382 122.654 121.223 0.081 0.000 2.046 233 L HA 0.162 4.461 4.340 -0.069 0.000 0.208 233 L C 3.091 180.086 176.870 0.208 0.000 1.077 233 L CA 2.081 57.005 54.840 0.139 0.000 0.747 233 L CB -0.793 41.339 42.059 0.121 0.000 0.896 233 L HN 0.244 nan 8.230 nan 0.000 0.432 234 A N -0.196 122.715 122.820 0.151 0.000 1.873 234 A HA -0.239 4.040 4.320 -0.069 0.000 0.218 234 A C 2.493 180.146 177.584 0.115 0.000 1.193 234 A CA 2.449 54.565 52.037 0.131 0.000 0.629 234 A CB -1.433 17.628 19.000 0.101 0.000 0.826 234 A HN 0.604 nan 8.150 nan 0.000 0.447 235 A N -1.607 121.278 122.820 0.108 0.000 1.917 235 A HA -0.183 4.096 4.320 -0.069 0.000 0.219 235 A C 2.177 179.824 177.584 0.106 0.000 1.182 235 A CA 1.912 54.000 52.037 0.085 0.000 0.633 235 A CB -0.931 18.109 19.000 0.066 0.000 0.819 235 A HN 0.865 nan 8.150 nan 0.000 0.448 236 Y N 0.390 120.707 120.300 0.027 0.000 2.145 236 Y HA -0.165 4.342 4.550 -0.070 0.000 0.286 236 Y C 1.921 177.841 175.900 0.034 0.000 1.145 236 Y CA 2.046 60.169 58.100 0.039 0.000 1.148 236 Y CB -0.266 38.233 38.460 0.065 0.000 0.981 236 Y HN 0.212 nan 8.280 nan 0.000 0.507 237 L N -0.639 120.652 121.223 0.113 0.000 2.156 237 L HA -0.197 4.102 4.340 -0.069 0.000 0.208 237 L C 2.434 179.231 176.870 -0.123 0.000 1.095 237 L CA 1.215 56.039 54.840 -0.026 0.000 0.770 237 L CB -0.424 41.684 42.059 0.082 0.000 0.914 237 L HN 0.326 nan 8.230 nan 0.000 0.439 238 M N -1.030 118.530 119.600 -0.067 0.000 2.132 238 M HA -0.158 4.281 4.480 -0.069 0.000 0.263 238 M C 2.282 178.531 176.300 -0.086 0.000 1.065 238 M CA 1.722 56.978 55.300 -0.074 0.000 1.122 238 M CB -0.520 32.065 32.600 -0.026 0.000 1.365 238 M HN 0.126 nan 8.290 nan 0.000 0.411 239 T N 1.078 115.577 114.554 -0.091 0.000 2.788 239 T HA -0.091 4.217 4.350 -0.069 0.000 0.268 239 T C 1.691 176.309 174.700 -0.136 0.000 1.044 239 T CA 1.097 63.137 62.100 -0.099 0.000 1.139 239 T CB -0.277 68.535 68.868 -0.093 0.000 0.867 239 T HN 0.328 nan 8.240 nan 0.000 0.454 240 L N 0.240 121.339 121.223 -0.207 0.000 2.465 240 L HA 0.126 4.425 4.340 -0.069 0.000 0.224 240 L C 1.959 178.748 176.870 -0.134 0.000 1.145 240 L CA 0.609 55.333 54.840 -0.193 0.000 0.834 240 L CB -0.557 41.341 42.059 -0.267 0.000 0.944 240 L HN 0.528 nan 8.230 nan 0.000 0.451 241 G N -0.027 108.694 108.800 -0.131 0.000 2.143 241 G HA2 -0.297 3.621 3.960 -0.069 0.000 0.248 241 G HA3 -0.297 3.621 3.960 -0.069 0.000 0.248 241 G C 0.937 175.748 174.900 -0.148 0.000 0.991 241 G CA 0.454 45.486 45.100 -0.113 0.000 0.689 241 G HN 0.376 nan 8.290 nan 0.000 0.522 242 K N -0.860 119.408 120.400 -0.220 0.000 2.296 242 K HA 0.158 4.437 4.320 -0.069 0.000 0.200 242 K C 1.129 177.401 176.600 -0.547 0.000 1.048 242 K CA 1.282 57.358 56.287 -0.353 0.000 0.966 242 K CB 0.282 32.543 32.500 -0.397 0.000 0.754 242 K HN 0.395 nan 8.250 nan 0.000 0.466 243 T N -0.219 114.088 114.554 -0.411 0.000 2.739 243 T HA 0.212 4.520 4.350 -0.069 0.000 0.303 243 T C -1.414 173.197 174.700 -0.148 0.000 1.389 243 T CA -0.709 61.196 62.100 -0.326 0.000 1.001 243 T CB 1.855 70.457 68.868 -0.443 0.000 1.436 243 T HN 0.209 nan 8.240 nan 0.000 0.500 244 T N -0.636 113.871 114.554 -0.078 0.000 2.926 244 T HA 0.752 5.061 4.350 -0.069 0.000 0.289 244 T C 1.576 176.271 174.700 -0.009 0.000 1.054 244 T CA -0.045 62.033 62.100 -0.036 0.000 1.015 244 T CB 1.115 69.970 68.868 -0.021 0.000 1.167 244 T HN 0.791 nan 8.240 nan 0.000 0.526 245 A N 0.600 123.422 122.820 0.004 0.000 1.940 245 A HA 0.172 4.451 4.320 -0.069 0.000 0.219 245 A C 2.527 180.125 177.584 0.024 0.000 1.176 245 A CA 2.059 54.108 52.037 0.020 0.000 0.631 245 A CB -1.536 17.477 19.000 0.022 0.000 0.814 245 A HN 1.316 nan 8.150 nan 0.000 0.446 246 A N -0.294 122.536 122.820 0.017 0.000 2.015 246 A HA 0.021 4.300 4.320 -0.069 0.000 0.219 246 A C 2.193 179.797 177.584 0.034 0.000 1.163 246 A CA 2.087 54.137 52.037 0.021 0.000 0.646 246 A CB -0.470 18.539 19.000 0.015 0.000 0.806 246 A HN 1.091 nan 8.150 nan 0.000 0.448 247 S N -2.146 113.578 115.700 0.039 0.000 2.603 247 S HA 0.534 4.963 4.470 -0.069 0.000 0.232 247 S C 1.599 176.260 174.600 0.102 0.000 1.016 247 S CA 0.642 58.881 58.200 0.064 0.000 0.976 247 S CB 0.159 63.395 63.200 0.060 0.000 0.921 247 S HN 0.681 nan 8.310 nan 0.000 0.516 248 A N 1.082 123.952 122.820 0.084 0.000 1.933 248 A HA -0.076 4.203 4.320 -0.069 0.000 0.218 248 A C 2.376 180.057 177.584 0.162 0.000 1.175 248 A CA 1.446 53.555 52.037 0.120 0.000 0.628 248 A CB -1.469 17.579 19.000 0.080 0.000 0.814 248 A HN 0.706 nan 8.150 nan 0.000 0.444 249 c N -0.625 118.044 118.600 0.115 0.000 2.432 249 c HA -0.066 4.463 4.570 -0.069 0.000 0.277 249 c C 2.839 176.994 174.090 0.108 0.000 1.249 249 c CA 1.430 57.820 56.329 0.102 0.000 1.725 249 c CB -1.192 41.361 42.510 0.070 0.000 2.028 249 c HN 0.700 nan 8.230 nan 0.000 0.477 250 R N -1.321 119.244 120.500 0.107 0.000 2.081 250 R HA -0.187 4.112 4.340 -0.069 0.000 0.235 250 R C 2.317 178.689 176.300 0.119 0.000 1.131 250 R CA 2.221 58.380 56.100 0.097 0.000 0.960 250 R CB -0.914 29.439 30.300 0.089 0.000 0.856 250 R HN 0.721 nan 8.270 nan 0.000 0.436 251 Y N 1.122 121.451 120.300 0.050 0.000 2.145 251 Y HA -0.194 4.315 4.550 -0.069 0.000 0.286 251 Y C 1.978 177.921 175.900 0.070 0.000 1.145 251 Y CA 1.959 60.093 58.100 0.055 0.000 1.148 251 Y CB -0.176 38.315 38.460 0.051 0.000 0.981 251 Y HN 0.040 nan 8.280 nan 0.000 0.507 252 I N -0.050 120.628 120.570 0.179 0.000 2.226 252 I HA -0.355 3.773 4.170 -0.069 0.000 0.245 252 I C 2.648 178.791 176.117 0.043 0.000 1.100 252 I CA 1.304 62.673 61.300 0.115 0.000 1.374 252 I CB -0.701 37.399 38.000 0.166 0.000 1.057 252 I HN 0.345 nan 8.210 nan 0.000 0.413 253 A N 0.186 123.035 122.820 0.048 0.000 1.930 253 A HA -0.229 4.050 4.320 -0.069 0.000 0.217 253 A C 1.960 179.546 177.584 0.003 0.000 1.175 253 A CA 1.950 54.012 52.037 0.041 0.000 0.627 253 A CB -0.537 18.492 19.000 0.048 0.000 0.815 253 A HN 0.323 nan 8.150 nan 0.000 0.443 254 D N -0.533 119.839 120.400 -0.047 0.000 2.178 254 D HA -0.088 4.510 4.640 -0.069 0.000 0.201 254 D C 1.881 178.115 176.300 -0.110 0.000 0.980 254 D CA 1.950 55.901 54.000 -0.081 0.000 0.842 254 D CB -0.220 40.506 40.800 -0.123 0.000 0.948 254 D HN 0.612 nan 8.370 nan 0.000 0.472 255 T N -2.533 111.919 114.554 -0.171 0.000 3.092 255 T HA 0.556 4.865 4.350 -0.069 0.000 0.258 255 T C 0.698 175.444 174.700 0.075 0.000 1.031 255 T CA -0.284 61.742 62.100 -0.123 0.000 0.925 255 T CB 0.314 68.982 68.868 -0.334 0.000 1.036 255 T HN 0.055 nan 8.240 nan 0.000 0.544 256 A N 1.761 124.627 122.820 0.076 0.000 2.406 256 A HA 0.402 4.680 4.320 -0.069 0.000 0.243 256 A C 0.232 177.885 177.584 0.115 0.000 1.082 256 A CA -0.547 51.575 52.037 0.142 0.000 0.786 256 A CB -0.326 18.737 19.000 0.104 0.000 1.029 256 A HN 0.611 nan 8.150 nan 0.000 0.495 257 N N 0.644 119.385 118.700 0.069 0.000 2.452 257 N HA 0.203 4.902 4.740 -0.069 0.000 0.266 257 N C -0.621 174.882 175.510 -0.012 0.000 1.209 257 N CA 0.470 53.487 53.050 -0.055 0.000 0.929 257 N CB 0.395 38.801 38.487 -0.136 0.000 1.063 257 N HN 0.500 nan 8.380 nan 0.000 0.472 258 K N 1.279 121.666 120.400 -0.021 0.000 2.206 258 K HA 0.380 4.658 4.320 -0.069 0.000 0.264 258 K C 0.756 177.341 176.600 -0.026 0.000 0.967 258 K CA -0.710 55.571 56.287 -0.010 0.000 0.844 258 K CB 1.772 34.272 32.500 -0.001 0.000 1.099 258 K HN 0.688 nan 8.250 nan 0.000 0.441 259 G N 2.434 111.217 108.800 -0.029 0.000 2.162 259 G HA2 -0.258 3.660 3.960 -0.069 0.000 0.260 259 G HA3 -0.258 3.660 3.960 -0.069 0.000 0.260 259 G C 0.315 175.185 174.900 -0.050 0.000 0.976 259 G CA 0.383 45.460 45.100 -0.037 0.000 0.655 259 G HN 0.718 nan 8.290 nan 0.000 0.533 260 D N -0.104 120.262 120.400 -0.057 0.000 2.277 260 D HA 0.118 4.717 4.640 -0.069 0.000 0.208 260 D C 1.698 177.953 176.300 -0.076 0.000 0.962 260 D CA 0.457 54.422 54.000 -0.060 0.000 0.865 260 D CB 0.095 40.861 40.800 -0.057 0.000 0.939 260 D HN 0.543 nan 8.370 nan 0.000 0.510 261 L N 0.570 121.725 121.223 -0.113 0.000 2.350 261 L HA 0.251 4.550 4.340 -0.069 0.000 0.275 261 L C 0.573 177.356 176.870 -0.146 0.000 1.099 261 L CA -0.251 54.490 54.840 -0.164 0.000 0.808 261 L CB 1.439 43.310 42.059 -0.312 0.000 1.149 261 L HN -0.250 nan 8.230 nan 0.000 0.442 262 S N 1.081 116.701 115.700 -0.133 0.000 2.681 262 S HA 0.352 4.781 4.470 -0.069 0.000 0.299 262 S C 0.076 174.598 174.600 -0.131 0.000 1.113 262 S CA -0.617 57.517 58.200 -0.109 0.000 1.013 262 S CB 1.269 64.422 63.200 -0.077 0.000 1.076 262 S HN 0.766 nan 8.310 nan 0.000 0.534 263 N N 0.281 118.918 118.700 -0.105 0.000 2.776 263 N HA -0.128 4.570 4.740 -0.069 0.000 0.249 263 N C -1.055 174.375 175.510 -0.133 0.000 1.111 263 N CA 0.487 53.472 53.050 -0.107 0.000 0.711 263 N CB -1.358 37.071 38.487 -0.098 0.000 1.065 263 N HN 0.432 nan 8.380 nan 0.000 0.556 264 I N 1.037 121.526 120.570 -0.135 0.000 2.304 264 I HA 0.284 4.412 4.170 -0.069 0.000 0.291 264 I C -1.530 174.537 176.117 -0.083 0.000 1.018 264 I CA -1.707 59.517 61.300 -0.127 0.000 1.260 264 I CB 0.444 38.353 38.000 -0.152 0.000 1.390 264 I HN -0.193 nan 8.210 nan 0.000 0.475 265 P HA 0.101 nan 4.420 nan 0.000 0.269 265 P C -0.239 177.078 177.300 0.028 0.000 1.209 265 P CA -0.279 62.765 63.100 -0.093 0.000 0.776 265 P CB 0.409 31.932 31.700 -0.295 0.000 0.876 266 F N 1.740 121.667 119.950 -0.038 0.000 2.629 266 F HA 0.238 4.725 4.527 -0.068 0.000 0.377 266 F C 1.626 177.446 175.800 0.033 0.000 1.101 266 F CA 2.134 60.133 58.000 -0.002 0.000 1.301 266 F CB 0.041 39.040 39.000 -0.003 0.000 1.062 266 F HN 0.663 nan 8.300 nan 0.000 0.583 267 G N 2.706 111.166 108.800 -0.567 0.000 2.213 267 G HA2 -0.229 3.689 3.960 -0.069 0.000 0.226 267 G HA3 -0.229 3.689 3.960 -0.069 0.000 0.226 267 G C 0.207 175.048 174.900 -0.099 0.000 0.992 267 G CA 0.048 44.982 45.100 -0.277 0.000 0.632 267 G HN 0.820 nan 8.290 nan 0.000 0.511 268 T N 1.786 116.315 114.554 -0.042 0.000 2.829 268 T HA 0.580 4.888 4.350 -0.069 0.000 0.282 268 T C 0.726 175.464 174.700 0.063 0.000 0.990 268 T CA 0.130 62.279 62.100 0.083 0.000 1.028 268 T CB 2.158 71.150 68.868 0.206 0.000 0.951 268 T HN 1.337 nan 8.240 nan 0.000 0.460 269 V N 2.133 122.121 119.914 0.123 0.000 2.763 269 V HA 0.215 4.294 4.120 -0.069 0.000 0.306 269 V C 0.424 176.607 176.094 0.148 0.000 1.059 269 V CA -0.463 61.905 62.300 0.113 0.000 1.138 269 V CB -0.022 31.878 31.823 0.127 0.000 0.940 269 V HN 0.946 nan 8.190 nan 0.000 0.489 270 N N 4.022 122.750 118.700 0.047 0.000 3.105 270 N HA 0.578 5.277 4.740 -0.069 0.000 0.256 270 N C -1.099 174.426 175.510 0.026 0.000 1.174 270 N CA -0.418 52.623 53.050 -0.015 0.000 1.030 270 N CB 0.087 38.541 38.487 -0.054 0.000 1.305 270 N HN 0.776 nan 8.380 nan 0.000 0.509 271 L N 2.384 123.677 121.223 0.116 0.000 2.438 271 L HA 0.511 4.810 4.340 -0.069 0.000 0.270 271 L C -1.346 175.638 176.870 0.191 0.000 0.972 271 L CA -0.972 53.944 54.840 0.127 0.000 0.831 271 L CB 1.991 44.127 42.059 0.129 0.000 1.273 271 L HN 0.230 nan 8.230 nan 0.000 0.405 272 L N 3.104 124.405 121.223 0.130 0.000 2.356 272 L HA 0.786 5.085 4.340 -0.069 0.000 0.277 272 L C 0.229 177.193 176.870 0.157 0.000 0.996 272 L CA -0.175 54.755 54.840 0.150 0.000 0.822 272 L CB 1.724 43.834 42.059 0.086 0.000 1.256 272 L HN 0.696 nan 8.230 nan 0.000 0.413 273 A N 4.251 127.169 122.820 0.164 0.000 2.567 273 A HA 0.288 4.567 4.320 -0.069 0.000 0.240 273 A C -1.188 176.543 177.584 0.244 0.000 1.053 273 A CA 0.594 52.734 52.037 0.172 0.000 0.755 273 A CB -0.419 18.661 19.000 0.133 0.000 0.978 273 A HN 0.792 nan 8.150 nan 0.000 0.507 274 Y N 2.785 123.139 120.300 0.090 0.000 2.441 274 Y HA 0.380 4.889 4.550 -0.069 0.000 0.334 274 Y C 0.341 176.325 175.900 0.141 0.000 1.061 274 Y CA -1.491 56.671 58.100 0.103 0.000 1.032 274 Y CB 1.324 39.834 38.460 0.084 0.000 1.266 274 Y HN 0.706 nan 8.280 nan 0.000 0.441 275 N N 2.599 121.139 118.700 -0.267 0.000 2.412 275 N HA -0.033 4.666 4.740 -0.069 0.000 0.184 275 N C -0.506 174.830 175.510 -0.290 0.000 1.101 275 N CA 0.991 53.947 53.050 -0.157 0.000 0.881 275 N CB -0.490 37.976 38.487 -0.035 0.000 0.969 275 N HN 0.779 nan 8.380 nan 0.000 0.459 276 N N -1.328 116.737 118.700 -1.059 0.000 2.708 276 N HA -0.269 4.430 4.740 -0.069 0.000 0.249 276 N C -1.259 174.172 175.510 -0.131 0.000 1.097 276 N CA 0.619 53.290 53.050 -0.632 0.000 0.710 276 N CB -2.103 36.247 38.487 -0.228 0.000 1.032 276 N HN 0.591 nan 8.380 nan 0.000 0.551 277 Y N 1.211 121.421 120.300 -0.150 0.000 2.442 277 Y HA 0.200 4.708 4.550 -0.069 0.000 0.330 277 Y C -0.014 175.880 175.900 -0.010 0.000 1.129 277 Y CA 0.077 58.178 58.100 0.003 0.000 1.365 277 Y CB 0.606 39.108 38.460 0.070 0.000 1.233 277 Y HN 0.070 nan 8.280 nan 0.000 0.529 278 Q N 5.809 125.181 119.800 -0.713 0.000 2.290 278 Q HA 0.498 4.797 4.340 -0.069 0.000 0.269 278 Q C -0.510 174.981 176.000 -0.848 0.000 1.016 278 Q CA -0.677 54.779 55.803 -0.578 0.000 0.754 278 Q CB 1.852 30.430 28.738 -0.267 0.000 1.247 278 Q HN 0.887 nan 8.270 nan 0.000 0.451 279 A N 0.000 122.413 122.820 -0.679 0.000 2.254 279 A HA 0.000 4.279 4.320 -0.069 0.000 0.244 279 A CA 0.000 51.805 52.037 -0.387 0.000 0.836 279 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486