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 3dy3_1_C DATA FIRST_RESID 7 DATA SEQUENCE GYDRALSDFS PEGHIFQVEY ALEAVKRGTC AVGVKGKNCV VLGCERRSTL DATA SEQUENCE KLQDTITPSK VSKIDSHVVL SFSGLNADSR ILIEKARVEA QSHRLTLEDP DATA SEQUENCE VTVEYLTRYV AGVQQRYTQS GGVRPFGVST LIAGFDPDEP KLYQTEPSGI DATA SEQUENCE YSSWSAQTIG RNSKTVREFL EKNYXPPATV EECVKLTVRS LLEVVQTXXG DATA SEQUENCE AKNIEITVVK PDSDIVALSS EEINQYVTQI EQEKQEQ 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 7 G C 0.000 174.945 174.900 0.074 0.000 0.946 7 G CA 0.000 45.131 45.100 0.051 0.000 0.502 8 Y N 3.934 124.221 120.300 -0.021 0.000 2.480 8 Y HA 0.448 4.999 4.550 0.000 0.000 0.341 8 Y C 0.292 176.172 175.900 -0.032 0.000 1.031 8 Y CA -0.038 58.047 58.100 -0.024 0.000 1.295 8 Y CB 0.931 39.378 38.460 -0.023 0.000 1.162 8 Y HN 0.347 nan 8.280 nan 0.000 0.523 9 D N 4.666 124.786 120.400 -0.468 0.000 2.673 9 D HA 0.061 4.701 4.640 0.000 0.000 0.278 9 D C -0.017 176.021 176.300 -0.436 0.000 1.393 9 D CA -0.360 53.427 54.000 -0.355 0.000 0.805 9 D CB -0.043 40.647 40.800 -0.183 0.000 1.110 9 D HN 0.346 nan 8.370 nan 0.000 0.476 10 R N 0.990 121.022 120.500 -0.780 0.000 2.585 10 R HA 0.271 4.611 4.340 0.000 0.000 0.275 10 R C -0.094 176.051 176.300 -0.259 0.000 1.018 10 R CA 0.115 55.928 56.100 -0.478 0.000 1.072 10 R CB 0.741 30.740 30.300 -0.501 0.000 0.953 10 R HN 0.239 nan 8.270 nan 0.000 0.419 11 A N 6.280 129.008 122.820 -0.154 0.000 2.475 11 A HA 0.113 4.433 4.320 0.000 0.000 0.293 11 A C 1.352 178.895 177.584 -0.069 0.000 1.252 11 A CA -0.131 51.845 52.037 -0.102 0.000 0.920 11 A CB -0.099 18.855 19.000 -0.077 0.000 1.125 11 A HN 0.830 nan 8.150 nan 0.000 0.528 12 L N 1.594 122.785 121.223 -0.053 0.000 2.446 12 L HA 0.013 4.353 4.340 0.000 0.000 0.219 12 L C 1.499 178.346 176.870 -0.038 0.000 1.116 12 L CA 0.453 55.284 54.840 -0.015 0.000 0.844 12 L CB -0.082 41.992 42.059 0.024 0.000 0.970 12 L HN 0.680 nan 8.230 nan 0.000 0.457 13 S N -0.855 114.799 115.700 -0.077 0.000 4.225 13 S HA 0.060 4.530 4.470 0.000 0.000 0.215 13 S C -0.181 174.304 174.600 -0.191 0.000 1.051 13 S CA -0.387 57.736 58.200 -0.129 0.000 1.729 13 S CB 0.195 63.317 63.200 -0.129 0.000 0.892 13 S HN 0.354 nan 8.310 nan 0.000 0.720 14 D N 1.448 121.928 120.400 0.133 0.000 2.907 14 D HA 0.023 4.664 4.640 0.000 0.000 0.220 14 D C -0.728 175.779 176.300 0.346 0.000 1.098 14 D CA 0.718 54.768 54.000 0.084 0.000 1.286 14 D CB -1.339 39.451 40.800 -0.017 0.000 1.188 14 D HN 0.122 nan 8.370 nan 0.000 0.446 15 F N -0.291 119.605 119.950 -0.091 0.000 2.608 15 F HA 0.358 4.885 4.527 0.000 0.000 0.309 15 F C 0.144 175.863 175.800 -0.135 0.000 1.103 15 F CA -1.171 56.754 58.000 -0.125 0.000 0.954 15 F CB 1.800 40.746 39.000 -0.090 0.000 1.267 15 F HN -0.027 nan 8.300 nan 0.000 0.444 16 S N 0.766 116.459 115.700 -0.011 0.000 2.621 16 S HA 0.564 5.034 4.470 0.000 0.000 0.302 16 S C -2.411 172.171 174.600 -0.031 0.000 1.093 16 S CA -1.693 56.476 58.200 -0.052 0.000 1.017 16 S CB 1.953 65.022 63.200 -0.220 0.000 1.077 16 S HN 0.363 nan 8.310 nan 0.000 0.517 17 P HA -0.192 nan 4.420 nan 0.000 0.225 17 P C 0.739 177.995 177.300 -0.075 0.000 1.138 17 P CA 1.198 64.282 63.100 -0.026 0.000 0.784 17 P CB -0.316 31.385 31.700 0.002 0.000 0.753 18 E N -0.220 119.923 120.200 -0.096 0.000 2.623 18 E HA -0.311 4.039 4.350 0.000 0.000 0.270 18 E C 1.227 177.707 176.600 -0.200 0.000 1.317 18 E CA 0.598 56.933 56.400 -0.108 0.000 0.981 18 E CB -1.393 28.256 29.700 -0.086 0.000 0.855 18 E HN 0.379 nan 8.360 nan 0.000 0.531 19 G N 0.116 108.840 108.800 -0.127 0.000 2.269 19 G HA2 -0.335 3.625 3.960 0.000 0.000 0.277 19 G HA3 -0.335 3.625 3.960 0.000 0.000 0.277 19 G C -0.154 174.878 174.900 0.220 0.000 1.008 19 G CA 1.084 46.202 45.100 0.030 0.000 0.774 19 G HN 0.672 nan 8.290 nan 0.000 0.511 20 H N -1.527 117.487 119.070 -0.093 0.000 2.544 20 H HA 0.631 5.187 4.556 0.000 0.000 0.342 20 H C 0.245 175.296 175.328 -0.462 0.000 1.185 20 H CA -1.080 54.798 56.048 -0.284 0.000 1.264 20 H CB 1.534 30.989 29.762 -0.512 0.000 1.607 20 H HN 0.107 nan 8.280 nan 0.000 0.550 21 I N 3.044 123.412 120.570 -0.336 0.000 2.668 21 I HA -0.007 4.163 4.170 0.000 0.000 0.276 21 I C -0.027 175.880 176.117 -0.349 0.000 1.139 21 I CA -0.254 60.797 61.300 -0.416 0.000 1.133 21 I CB 0.393 38.150 38.000 -0.406 0.000 1.327 21 I HN 0.554 nan 8.210 nan 0.000 0.520 22 F N 1.862 121.644 119.950 -0.280 0.000 2.147 22 F HA -0.260 4.267 4.527 0.000 0.000 0.301 22 F C 2.530 177.858 175.800 -0.785 0.000 1.084 22 F CA 1.386 59.002 58.000 -0.640 0.000 1.268 22 F CB -0.513 38.031 39.000 -0.760 0.000 1.009 22 F HN 0.477 nan 8.300 nan 0.000 0.486 23 Q N 0.098 119.744 119.800 -0.256 0.000 2.124 23 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 23 Q C 2.610 178.579 176.000 -0.052 0.000 0.977 23 Q CA 1.367 57.096 55.803 -0.124 0.000 0.850 23 Q CB -0.842 27.864 28.738 -0.053 0.000 0.901 23 Q HN 0.344 nan 8.270 nan 0.000 0.429 24 V N 0.419 120.284 119.914 -0.082 0.000 2.379 24 V HA -0.193 3.927 4.120 0.000 0.000 0.245 24 V C 2.138 178.239 176.094 0.011 0.000 1.044 24 V CA 1.636 63.920 62.300 -0.027 0.000 1.036 24 V CB -0.413 31.375 31.823 -0.057 0.000 0.664 24 V HN 0.300 nan 8.190 nan 0.000 0.453 25 E N -0.624 119.566 120.200 -0.018 0.000 2.077 25 E HA -0.195 4.155 4.350 0.000 0.000 0.193 25 E C 2.175 178.927 176.600 0.254 0.000 0.989 25 E CA 1.399 57.846 56.400 0.077 0.000 0.800 25 E CB -0.117 29.637 29.700 0.090 0.000 0.746 25 E HN 0.644 nan 8.360 nan 0.000 0.452 26 Y N -0.285 120.064 120.300 0.082 0.000 2.352 26 Y HA 0.022 4.572 4.550 0.000 0.000 0.292 26 Y C 2.106 178.029 175.900 0.038 0.000 1.136 26 Y CA 0.591 58.722 58.100 0.053 0.000 1.227 26 Y CB -1.031 37.461 38.460 0.053 0.000 0.991 26 Y HN 0.085 nan 8.280 nan 0.000 0.545 27 A N 0.029 122.964 122.820 0.192 0.000 1.933 27 A HA -0.130 4.190 4.320 0.000 0.000 0.218 27 A C 2.395 180.041 177.584 0.104 0.000 1.175 27 A CA 1.162 53.272 52.037 0.122 0.000 0.628 27 A CB -1.005 18.051 19.000 0.093 0.000 0.814 27 A HN 0.433 nan 8.150 nan 0.000 0.444 28 L N -0.575 120.709 121.223 0.102 0.000 2.093 28 L HA -0.157 4.183 4.340 0.000 0.000 0.208 28 L C 2.555 179.466 176.870 0.069 0.000 1.085 28 L CA 1.050 55.935 54.840 0.076 0.000 0.755 28 L CB -0.393 41.706 42.059 0.066 0.000 0.904 28 L HN 0.341 nan 8.230 nan 0.000 0.435 29 E N 0.097 120.349 120.200 0.087 0.000 2.118 29 E HA -0.230 4.121 4.350 0.000 0.000 0.195 29 E C 2.226 178.847 176.600 0.034 0.000 0.992 29 E CA 1.374 57.803 56.400 0.049 0.000 0.804 29 E CB -0.269 29.448 29.700 0.028 0.000 0.741 29 E HN 0.489 nan 8.360 nan 0.000 0.458 30 A N 0.844 123.694 122.820 0.050 0.000 1.933 30 A HA -0.129 4.191 4.320 0.000 0.000 0.218 30 A C 2.615 180.227 177.584 0.047 0.000 1.175 30 A CA 1.421 53.484 52.037 0.044 0.000 0.628 30 A CB -0.563 18.471 19.000 0.057 0.000 0.814 30 A HN 0.146 nan 8.150 nan 0.000 0.444 31 V N 0.287 120.232 119.914 0.053 0.000 2.307 31 V HA -0.280 3.840 4.120 0.000 0.000 0.245 31 V C 2.379 178.485 176.094 0.020 0.000 1.045 31 V CA 2.299 64.628 62.300 0.047 0.000 1.024 31 V CB -0.752 31.098 31.823 0.045 0.000 0.651 31 V HN 0.550 nan 8.190 nan 0.000 0.449 32 K N 0.037 120.445 120.400 0.014 0.000 2.113 32 K HA -0.239 4.081 4.320 0.000 0.000 0.208 32 K C 2.326 178.921 176.600 -0.008 0.000 1.047 32 K CA 1.708 57.994 56.287 -0.001 0.000 0.928 32 K CB -0.276 32.226 32.500 0.003 0.000 0.716 32 K HN 0.346 nan 8.250 nan 0.000 0.446 33 R N 1.290 121.789 120.500 -0.001 0.000 2.236 33 R HA -0.016 4.324 4.340 0.000 0.000 0.208 33 R C 0.693 176.989 176.300 -0.007 0.000 1.036 33 R CA 0.334 56.431 56.100 -0.006 0.000 1.001 33 R CB -0.011 30.287 30.300 -0.003 0.000 0.896 33 R HN 0.112 nan 8.270 nan 0.000 0.464 34 G N 0.593 109.392 108.800 -0.002 0.000 2.569 34 G HA2 0.080 4.040 3.960 0.000 0.000 0.249 34 G HA3 0.080 4.040 3.960 0.000 0.000 0.249 34 G C -0.316 174.555 174.900 -0.049 0.000 1.216 34 G CA -0.113 44.980 45.100 -0.010 0.000 0.845 34 G HN 0.364 nan 8.290 nan 0.000 0.568 35 T N -2.042 112.466 114.554 -0.075 0.000 2.937 35 T HA 0.115 4.466 4.350 0.000 0.000 0.316 35 T C 0.754 175.379 174.700 -0.125 0.000 1.079 35 T CA -0.583 61.458 62.100 -0.098 0.000 1.131 35 T CB 0.582 69.380 68.868 -0.117 0.000 1.000 35 T HN 0.663 nan 8.240 nan 0.000 0.549 36 C N 2.985 122.218 119.300 -0.112 0.000 2.662 36 C HA 0.614 5.074 4.460 0.000 0.000 0.420 36 C C 0.675 175.578 174.990 -0.146 0.000 1.314 36 C CA 0.216 59.163 59.018 -0.118 0.000 1.963 36 C CB -1.710 25.969 27.740 -0.101 0.000 2.686 36 C HN 1.183 nan 8.230 nan 0.000 0.609 37 A N 4.825 127.556 122.820 -0.149 0.000 2.414 37 A HA 0.807 5.127 4.320 0.000 0.000 0.306 37 A C -0.868 176.633 177.584 -0.138 0.000 1.054 37 A CA -0.428 51.514 52.037 -0.158 0.000 0.724 37 A CB 1.619 20.508 19.000 -0.186 0.000 1.267 37 A HN 1.680 nan 8.150 nan 0.000 0.418 38 V N 0.550 120.389 119.914 -0.124 0.000 3.087 38 V HA 0.945 5.065 4.120 0.000 0.000 0.306 38 V C -0.299 175.739 176.094 -0.094 0.000 1.187 38 V CA 0.428 62.661 62.300 -0.113 0.000 0.999 38 V CB 2.381 34.148 31.823 -0.093 0.000 1.049 38 V HN 1.865 nan 8.190 nan 0.000 0.431 39 G N 3.110 111.855 108.800 -0.092 0.000 2.740 39 G HA2 0.677 4.637 3.960 0.000 0.000 0.296 39 G HA3 0.677 4.637 3.960 0.000 0.000 0.296 39 G C -1.382 173.485 174.900 -0.055 0.000 1.439 39 G CA 0.046 45.106 45.100 -0.067 0.000 1.066 39 G HN 1.645 nan 8.290 nan 0.000 0.527 40 V N -0.461 119.445 119.914 -0.013 0.000 2.638 40 V HA 0.822 4.942 4.120 0.000 0.000 0.306 40 V C -0.424 175.711 176.094 0.069 0.000 1.052 40 V CA -1.367 60.946 62.300 0.021 0.000 0.885 40 V CB 1.742 33.637 31.823 0.120 0.000 0.999 40 V HN 0.946 nan 8.190 nan 0.000 0.424 41 K N 3.453 123.903 120.400 0.083 0.000 2.183 41 K HA 0.792 5.112 4.320 0.000 0.000 0.274 41 K C 0.331 177.062 176.600 0.217 0.000 1.009 41 K CA -0.077 56.274 56.287 0.107 0.000 0.888 41 K CB 1.905 34.427 32.500 0.037 0.000 1.078 41 K HN 0.956 nan 8.250 nan 0.000 0.459 42 G N 1.557 110.457 108.800 0.168 0.000 2.630 42 G HA2 0.044 4.004 3.960 0.000 0.000 0.223 42 G HA3 0.044 4.004 3.960 0.000 0.000 0.223 42 G C 0.165 175.149 174.900 0.140 0.000 1.434 42 G CA -0.533 44.658 45.100 0.151 0.000 1.057 42 G HN 0.712 nan 8.290 nan 0.000 0.570 43 K N -0.008 120.459 120.400 0.112 0.000 2.356 43 K HA 0.023 4.343 4.320 0.000 0.000 0.195 43 K C 0.181 176.865 176.600 0.140 0.000 1.037 43 K CA 0.763 57.112 56.287 0.103 0.000 1.014 43 K CB 0.035 32.572 32.500 0.061 0.000 0.815 43 K HN 0.588 nan 8.250 nan 0.000 0.507 44 N N 0.259 119.062 118.700 0.172 0.000 2.581 44 N HA 0.058 4.798 4.740 0.000 0.000 0.274 44 N C -0.800 174.879 175.510 0.283 0.000 1.629 44 N CA -0.313 52.855 53.050 0.196 0.000 0.884 44 N CB -0.849 37.677 38.487 0.066 0.000 1.423 44 N HN 0.216 nan 8.380 nan 0.000 0.507 45 C N -2.373 117.192 119.300 0.442 0.000 3.034 45 C HA 0.781 5.241 4.460 0.000 0.000 0.336 45 C C -1.646 173.489 174.990 0.242 0.000 1.304 45 C CA -0.679 58.600 59.018 0.435 0.000 1.197 45 C CB 1.136 29.011 27.740 0.226 0.000 1.373 45 C HN 0.020 nan 8.230 nan 0.000 0.459 46 V N 0.835 120.842 119.914 0.155 0.000 2.841 46 V HA 0.837 4.957 4.120 0.000 0.000 0.310 46 V C -0.535 175.588 176.094 0.048 0.000 1.090 46 V CA -0.466 61.857 62.300 0.038 0.000 0.930 46 V CB 1.676 33.449 31.823 -0.082 0.000 1.014 46 V HN 0.999 nan 8.190 nan 0.000 0.425 47 V N 4.803 124.733 119.914 0.027 0.000 2.735 47 V HA 0.586 4.706 4.120 0.000 0.000 0.310 47 V C -0.637 175.446 176.094 -0.018 0.000 1.061 47 V CA -0.567 61.738 62.300 0.007 0.000 0.913 47 V CB 2.064 33.888 31.823 0.001 0.000 1.005 47 V HN 0.664 nan 8.190 nan 0.000 0.428 48 L N 3.501 124.705 121.223 -0.031 0.000 2.356 48 L HA 0.848 5.188 4.340 0.000 0.000 0.277 48 L C 0.360 177.191 176.870 -0.065 0.000 0.996 48 L CA -0.340 54.471 54.840 -0.048 0.000 0.822 48 L CB 2.025 44.059 42.059 -0.042 0.000 1.256 48 L HN 0.801 nan 8.230 nan 0.000 0.413 49 G N 1.806 110.558 108.800 -0.079 0.000 2.495 49 G HA2 0.663 4.623 3.960 0.000 0.000 0.318 49 G HA3 0.663 4.623 3.960 0.000 0.000 0.318 49 G C -1.287 173.549 174.900 -0.108 0.000 1.257 49 G CA -0.281 44.763 45.100 -0.092 0.000 0.962 49 G HN 0.621 nan 8.290 nan 0.000 0.483 50 C N 0.637 119.869 119.300 -0.113 0.000 2.797 50 C HA 0.697 5.157 4.460 0.000 0.000 0.306 50 C C 0.022 174.941 174.990 -0.118 0.000 1.207 50 C CA -0.965 57.972 59.018 -0.136 0.000 1.507 50 C CB 1.626 29.267 27.740 -0.166 0.000 2.028 50 C HN 0.976 nan 8.230 nan 0.000 0.475 51 E N 1.239 121.367 120.200 -0.120 0.000 2.250 51 E HA 0.704 5.054 4.350 0.000 0.000 0.269 51 E C -0.917 175.628 176.600 -0.092 0.000 1.018 51 E CA -0.683 55.659 56.400 -0.097 0.000 0.873 51 E CB 1.055 30.701 29.700 -0.091 0.000 1.134 51 E HN 0.559 nan 8.360 nan 0.000 0.403 52 R N 1.525 121.983 120.500 -0.070 0.000 2.445 52 R HA 0.361 4.701 4.340 0.000 0.000 0.308 52 R C 0.068 176.340 176.300 -0.047 0.000 0.961 52 R CA -0.875 55.190 56.100 -0.058 0.000 0.862 52 R CB 1.818 32.091 30.300 -0.045 0.000 1.144 52 R HN 0.465 nan 8.270 nan 0.000 0.447 53 R N 0.420 120.895 120.500 -0.042 0.000 2.893 53 R HA 0.086 4.426 4.340 0.000 0.000 0.279 53 R C 0.041 176.326 176.300 -0.026 0.000 1.076 53 R CA 0.441 56.522 56.100 -0.033 0.000 1.203 53 R CB 0.541 30.826 30.300 -0.026 0.000 1.137 53 R HN 0.549 nan 8.270 nan 0.000 0.541 54 S N -1.162 114.525 115.700 -0.021 0.000 2.998 54 S HA 0.034 4.504 4.470 0.000 0.000 0.256 54 S C 0.806 175.398 174.600 -0.014 0.000 0.970 54 S CA -0.292 57.898 58.200 -0.017 0.000 1.238 54 S CB 0.815 64.004 63.200 -0.018 0.000 1.170 54 S HN 0.692 nan 8.310 nan 0.000 0.663 55 T N 2.496 117.042 114.554 -0.013 0.000 2.802 55 T HA -0.049 4.301 4.350 0.000 0.000 0.269 55 T C 0.189 174.883 174.700 -0.009 0.000 1.062 55 T CA 1.247 63.340 62.100 -0.011 0.000 1.133 55 T CB -0.073 68.789 68.868 -0.010 0.000 0.852 55 T HN 0.150 nan 8.240 nan 0.000 0.485 56 L N 0.366 121.584 121.223 -0.008 0.000 2.513 56 L HA 0.541 4.881 4.340 0.000 0.000 0.261 56 L C -0.694 176.172 176.870 -0.007 0.000 0.945 56 L CA -0.923 53.913 54.840 -0.007 0.000 0.848 56 L CB 2.149 44.206 42.059 -0.005 0.000 1.334 56 L HN -0.163 nan 8.230 nan 0.000 0.407 57 K N 3.878 124.274 120.400 -0.006 0.000 2.578 57 K HA 0.611 4.931 4.320 0.000 0.000 0.250 57 K C -1.019 175.578 176.600 -0.005 0.000 0.955 57 K CA -0.342 55.941 56.287 -0.006 0.000 0.825 57 K CB 1.603 34.098 32.500 -0.008 0.000 1.151 57 K HN 0.504 nan 8.250 nan 0.000 0.432 58 L N 3.175 124.396 121.223 -0.004 0.000 4.292 58 L HA 0.065 4.405 4.340 0.000 0.000 0.456 58 L C -0.740 176.129 176.870 -0.001 0.000 1.071 58 L CA 0.305 55.144 54.840 -0.002 0.000 1.614 58 L CB -0.294 41.763 42.059 -0.002 0.000 1.447 58 L HN 0.634 nan 8.230 nan 0.000 0.552 59 Q N -0.272 119.527 119.800 -0.002 0.000 2.407 59 Q HA 0.315 4.656 4.340 0.000 0.000 0.214 59 Q C -0.359 175.641 176.000 0.000 0.000 1.043 59 Q CA -0.117 55.685 55.803 -0.000 0.000 0.983 59 Q CB 0.819 29.556 28.738 -0.001 0.000 1.211 59 Q HN 0.130 nan 8.270 nan 0.000 0.564 60 D N 0.719 121.120 120.400 0.002 0.000 2.458 60 D HA 0.060 4.700 4.640 0.000 0.000 0.258 60 D C -0.321 175.981 176.300 0.003 0.000 1.134 60 D CA -0.402 53.600 54.000 0.003 0.000 0.915 60 D CB 0.369 41.171 40.800 0.004 0.000 1.028 60 D HN 0.525 nan 8.370 nan 0.000 0.508 61 T N 1.744 116.299 114.554 0.002 0.000 4.132 61 T HA -0.130 4.220 4.350 0.000 0.000 0.266 61 T C 2.156 176.858 174.700 0.004 0.000 1.069 61 T CA 0.167 62.267 62.100 0.001 0.000 1.318 61 T CB -1.516 67.351 68.868 -0.001 0.000 1.136 61 T HN 0.651 nan 8.240 nan 0.000 0.610 62 I N -1.769 118.806 120.570 0.008 0.000 2.482 62 I HA -0.273 3.898 4.170 0.000 0.000 0.266 62 I C 0.645 176.769 176.117 0.012 0.000 1.044 62 I CA 1.143 62.448 61.300 0.010 0.000 1.421 62 I CB -2.193 35.812 38.000 0.009 0.000 1.087 62 I HN 0.199 nan 8.210 nan 0.000 0.465 63 T N 5.355 119.915 114.554 0.011 0.000 2.867 63 T HA 0.181 4.531 4.350 0.000 0.000 0.297 63 T C -1.787 172.925 174.700 0.020 0.000 0.989 63 T CA -0.571 61.538 62.100 0.015 0.000 1.159 63 T CB 0.129 69.004 68.868 0.011 0.000 0.928 63 T HN 0.382 nan 8.240 nan 0.000 0.538 64 P HA 0.049 nan 4.420 nan 0.000 0.261 64 P C 0.044 177.371 177.300 0.045 0.000 1.183 64 P CA -0.189 62.935 63.100 0.040 0.000 0.761 64 P CB 0.373 32.103 31.700 0.051 0.000 0.785 65 S N 2.421 118.145 115.700 0.040 0.000 2.645 65 S HA 0.248 4.718 4.470 0.000 0.000 0.266 65 S C 1.147 175.777 174.600 0.050 0.000 1.258 65 S CA -0.463 57.753 58.200 0.027 0.000 0.990 65 S CB 1.378 64.586 63.200 0.014 0.000 0.967 65 S HN 0.253 nan 8.310 nan 0.000 0.556 66 K N -0.045 120.352 120.400 -0.005 0.000 2.186 66 K HA 0.258 4.578 4.320 0.000 0.000 0.202 66 K C -0.070 176.537 176.600 0.010 0.000 1.052 66 K CA 0.386 56.641 56.287 -0.052 0.000 0.965 66 K CB -0.190 32.172 32.500 -0.230 0.000 0.746 66 K HN 0.539 nan 8.250 nan 0.000 0.457 67 V N 1.601 121.516 119.914 0.003 0.000 2.406 67 V HA 0.237 4.358 4.120 0.000 0.000 0.272 67 V C -0.435 175.686 176.094 0.045 0.000 1.043 67 V CA -0.463 61.849 62.300 0.020 0.000 0.915 67 V CB 1.342 33.161 31.823 -0.007 0.000 0.988 67 V HN 0.070 nan 8.190 nan 0.000 0.466 68 S N 4.629 120.367 115.700 0.062 0.000 2.503 68 S HA 0.527 4.997 4.470 0.000 0.000 0.301 68 S C -0.417 174.198 174.600 0.026 0.000 1.087 68 S CA -0.983 57.245 58.200 0.048 0.000 1.042 68 S CB 1.560 64.795 63.200 0.058 0.000 1.043 68 S HN 0.649 nan 8.310 nan 0.000 0.489 69 K N 2.079 122.491 120.400 0.020 0.000 2.234 69 K HA 0.344 4.664 4.320 0.000 0.000 0.282 69 K C 0.279 176.881 176.600 0.002 0.000 1.039 69 K CA -0.530 55.764 56.287 0.011 0.000 0.928 69 K CB 0.597 33.110 32.500 0.022 0.000 1.039 69 K HN 0.399 nan 8.250 nan 0.000 0.470 70 I N 0.633 121.193 120.570 -0.017 0.000 2.810 70 I HA 0.065 4.235 4.170 0.000 0.000 0.262 70 I C 0.580 176.694 176.117 -0.006 0.000 1.131 70 I CA 0.974 62.260 61.300 -0.023 0.000 1.453 70 I CB -0.356 37.615 38.000 -0.050 0.000 1.161 70 I HN 0.652 nan 8.210 nan 0.000 0.444 71 D N -0.984 119.413 120.400 -0.005 0.000 2.626 71 D HA 0.178 4.818 4.640 0.000 0.000 0.278 71 D C 0.918 177.290 176.300 0.121 0.000 1.211 71 D CA 0.195 54.245 54.000 0.082 0.000 0.903 71 D CB 1.721 42.631 40.800 0.185 0.000 1.408 71 D HN -0.070 nan 8.370 nan 0.000 0.454 72 S N -0.133 115.682 115.700 0.192 0.000 2.465 72 S HA -0.224 4.247 4.470 0.000 0.000 0.241 72 S C 1.341 176.074 174.600 0.220 0.000 1.000 72 S CA 1.533 59.831 58.200 0.163 0.000 0.964 72 S CB -0.550 62.723 63.200 0.122 0.000 0.763 72 S HN 0.645 nan 8.310 nan 0.000 0.512 73 H N -0.476 118.628 119.070 0.057 0.000 2.893 73 H HA 0.560 5.116 4.556 0.000 0.000 0.270 73 H C -0.215 175.168 175.328 0.091 0.000 1.095 73 H CA -0.339 55.764 56.048 0.090 0.000 1.186 73 H CB -0.357 29.464 29.762 0.099 0.000 1.562 73 H HN 0.323 nan 8.280 nan 0.000 0.536 74 V N 1.859 121.588 119.914 -0.308 0.000 2.841 74 V HA 0.514 4.635 4.120 0.000 0.000 0.310 74 V C 0.027 176.053 176.094 -0.113 0.000 1.090 74 V CA -0.891 61.248 62.300 -0.269 0.000 0.930 74 V CB 2.054 33.621 31.823 -0.426 0.000 1.014 74 V HN 0.241 nan 8.190 nan 0.000 0.425 75 V N 2.044 121.920 119.914 -0.063 0.000 3.074 75 V HA 0.865 4.985 4.120 0.000 0.000 0.314 75 V C -0.974 175.112 176.094 -0.014 0.000 1.117 75 V CA -1.002 61.283 62.300 -0.024 0.000 1.014 75 V CB 2.213 34.035 31.823 -0.003 0.000 1.057 75 V HN 0.868 nan 8.190 nan 0.000 0.438 76 L N 2.364 123.593 121.223 0.010 0.000 2.464 76 L HA 0.857 5.198 4.340 0.000 0.000 0.266 76 L C -0.197 176.722 176.870 0.083 0.000 0.965 76 L CA 0.025 54.885 54.840 0.033 0.000 0.833 76 L CB 2.132 44.204 42.059 0.021 0.000 1.296 76 L HN 1.176 nan 8.230 nan 0.000 0.405 77 S N 2.887 118.635 115.700 0.080 0.000 2.715 77 S HA 0.908 5.378 4.470 0.000 0.000 0.307 77 S C -0.714 173.976 174.600 0.149 0.000 1.119 77 S CA -0.570 57.672 58.200 0.070 0.000 0.937 77 S CB 2.094 65.261 63.200 -0.054 0.000 1.150 77 S HN 0.738 nan 8.310 nan 0.000 0.521 78 F N -2.301 117.621 119.950 -0.047 0.000 2.817 78 F HA 0.833 5.360 4.527 0.000 0.000 0.317 78 F C -1.296 174.478 175.800 -0.043 0.000 1.168 78 F CA -0.862 57.109 58.000 -0.048 0.000 0.911 78 F CB 1.102 40.076 39.000 -0.044 0.000 1.337 78 F HN 0.578 nan 8.300 nan 0.000 0.464 79 S N 0.386 116.115 115.700 0.047 0.000 2.547 79 S HA 0.896 5.366 4.470 0.000 0.000 0.281 79 S C -0.138 174.584 174.600 0.203 0.000 1.118 79 S CA -0.074 58.116 58.200 -0.016 0.000 0.947 79 S CB 1.292 64.458 63.200 -0.058 0.000 1.053 79 S HN 1.784 nan 8.310 nan 0.000 0.482 80 G N 1.705 110.622 108.800 0.196 0.000 2.250 80 G HA2 0.003 3.963 3.960 0.000 0.000 0.252 80 G HA3 0.003 3.963 3.960 0.000 0.000 0.252 80 G C -1.601 173.435 174.900 0.227 0.000 1.325 80 G CA -1.133 44.080 45.100 0.188 0.000 1.091 80 G HN 0.696 nan 8.290 nan 0.000 0.476 81 L N 1.642 122.954 121.223 0.148 0.000 2.462 81 L HA 0.180 4.520 4.340 0.000 0.000 0.272 81 L C 1.689 178.613 176.870 0.089 0.000 1.166 81 L CA -0.005 54.896 54.840 0.102 0.000 0.880 81 L CB 0.344 42.430 42.059 0.046 0.000 1.142 81 L HN 0.676 nan 8.230 nan 0.000 0.473 82 N N 2.448 121.223 118.700 0.124 0.000 2.106 82 N HA -0.144 4.596 4.740 0.000 0.000 0.188 82 N C 1.885 177.361 175.510 -0.056 0.000 1.029 82 N CA 1.031 54.132 53.050 0.084 0.000 0.848 82 N CB 0.028 38.611 38.487 0.160 0.000 1.007 82 N HN 0.831 nan 8.380 nan 0.000 0.423 83 A N 1.572 124.382 122.820 -0.017 0.000 1.917 83 A HA -0.219 4.101 4.320 0.000 0.000 0.219 83 A C 1.629 179.183 177.584 -0.051 0.000 1.182 83 A CA 1.824 53.843 52.037 -0.030 0.000 0.633 83 A CB -0.421 18.570 19.000 -0.015 0.000 0.819 83 A HN 0.162 nan 8.150 nan 0.000 0.448 84 D N -0.196 120.175 120.400 -0.048 0.000 2.117 84 D HA -0.120 4.520 4.640 0.000 0.000 0.198 84 D C 2.519 178.784 176.300 -0.057 0.000 0.982 84 D CA 1.776 55.782 54.000 0.010 0.000 0.828 84 D CB -0.425 40.417 40.800 0.070 0.000 0.967 84 D HN 0.584 nan 8.370 nan 0.000 0.464 85 S N 0.727 116.236 115.700 -0.317 0.000 2.374 85 S HA -0.222 4.248 4.470 0.000 0.000 0.227 85 S C 1.946 176.325 174.600 -0.369 0.000 1.037 85 S CA 0.829 58.662 58.200 -0.612 0.000 1.024 85 S CB -0.338 61.875 63.200 -1.645 0.000 0.861 85 S HN 0.179 nan 8.310 nan 0.000 0.456 86 R N 0.371 120.728 120.500 -0.238 0.000 2.091 86 R HA -0.040 4.300 4.340 0.000 0.000 0.238 86 R C 2.198 178.451 176.300 -0.078 0.000 1.136 86 R CA 1.685 57.711 56.100 -0.124 0.000 0.959 86 R CB -0.744 29.516 30.300 -0.066 0.000 0.856 86 R HN 0.423 nan 8.270 nan 0.000 0.437 87 I N 0.929 121.476 120.570 -0.037 0.000 2.226 87 I HA -0.243 3.927 4.170 0.000 0.000 0.245 87 I C 2.306 178.389 176.117 -0.057 0.000 1.100 87 I CA 1.309 62.620 61.300 0.019 0.000 1.374 87 I CB -0.409 37.676 38.000 0.142 0.000 1.057 87 I HN 0.118 nan 8.210 nan 0.000 0.413 88 L N -0.539 120.573 121.223 -0.186 0.000 2.056 88 L HA -0.200 4.140 4.340 0.000 0.000 0.207 88 L C 2.480 179.250 176.870 -0.166 0.000 1.078 88 L CA 1.360 56.008 54.840 -0.321 0.000 0.749 88 L CB -0.439 41.327 42.059 -0.487 0.000 0.901 88 L HN 0.197 nan 8.230 nan 0.000 0.433 89 I N -0.276 120.209 120.570 -0.143 0.000 2.226 89 I HA -0.280 3.890 4.170 0.000 0.000 0.245 89 I C 2.596 178.690 176.117 -0.038 0.000 1.100 89 I CA 1.149 62.400 61.300 -0.083 0.000 1.374 89 I CB -0.198 37.754 38.000 -0.081 0.000 1.057 89 I HN 0.276 nan 8.210 nan 0.000 0.413 90 E N 1.795 121.977 120.200 -0.030 0.000 2.051 90 E HA -0.227 4.123 4.350 0.000 0.000 0.192 90 E C 2.074 178.684 176.600 0.018 0.000 0.991 90 E CA 1.679 58.078 56.400 -0.003 0.000 0.799 90 E CB -0.084 29.619 29.700 0.006 0.000 0.748 90 E HN 0.248 nan 8.360 nan 0.000 0.449 91 K N -0.058 120.364 120.400 0.037 0.000 2.063 91 K HA -0.142 4.178 4.320 0.000 0.000 0.208 91 K C 2.183 178.862 176.600 0.131 0.000 1.048 91 K CA 1.238 57.593 56.287 0.113 0.000 0.928 91 K CB -0.289 32.299 32.500 0.147 0.000 0.713 91 K HN 0.235 nan 8.250 nan 0.000 0.442 92 A N 1.608 124.488 122.820 0.100 0.000 1.898 92 A HA -0.162 4.158 4.320 0.000 0.000 0.216 92 A C 2.090 179.646 177.584 -0.046 0.000 1.181 92 A CA 1.245 53.308 52.037 0.043 0.000 0.620 92 A CB -0.367 18.650 19.000 0.028 0.000 0.819 92 A HN 0.219 nan 8.150 nan 0.000 0.442 93 R N -0.740 119.747 120.500 -0.021 0.000 2.096 93 R HA -0.070 4.271 4.340 0.000 0.000 0.235 93 R C 1.990 178.274 176.300 -0.026 0.000 1.127 93 R CA 1.400 57.488 56.100 -0.020 0.000 0.968 93 R CB -0.468 29.828 30.300 -0.006 0.000 0.861 93 R HN 0.395 nan 8.270 nan 0.000 0.440 94 V N 0.901 120.798 119.914 -0.027 0.000 2.358 94 V HA -0.205 3.915 4.120 0.000 0.000 0.246 94 V C 2.227 178.279 176.094 -0.071 0.000 1.047 94 V CA 1.942 64.226 62.300 -0.027 0.000 1.035 94 V CB -0.377 31.445 31.823 -0.002 0.000 0.658 94 V HN 0.276 nan 8.190 nan 0.000 0.452 95 E N 1.065 121.162 120.200 -0.171 0.000 2.153 95 E HA -0.170 4.180 4.350 0.000 0.000 0.194 95 E C 2.057 178.579 176.600 -0.131 0.000 0.988 95 E CA 1.631 57.854 56.400 -0.294 0.000 0.811 95 E CB -0.438 28.720 29.700 -0.904 0.000 0.746 95 E HN 0.504 nan 8.360 nan 0.000 0.466 96 A N 0.480 123.245 122.820 -0.091 0.000 1.877 96 A HA -0.210 4.110 4.320 0.000 0.000 0.216 96 A C 2.155 179.754 177.584 0.026 0.000 1.186 96 A CA 1.666 53.694 52.037 -0.014 0.000 0.620 96 A CB -0.556 18.442 19.000 -0.003 0.000 0.822 96 A HN 0.255 nan 8.150 nan 0.000 0.443 97 Q N -0.422 119.383 119.800 0.008 0.000 2.119 97 Q HA -0.110 4.231 4.340 0.000 0.000 0.201 97 Q C 2.424 178.430 176.000 0.009 0.000 0.972 97 Q CA 1.567 57.378 55.803 0.013 0.000 0.847 97 Q CB -0.766 27.975 28.738 0.005 0.000 0.903 97 Q HN 0.648 nan 8.270 nan 0.000 0.433 98 S N -0.007 115.692 115.700 -0.001 0.000 2.382 98 S HA -0.186 4.285 4.470 0.000 0.000 0.228 98 S C 1.886 176.481 174.600 -0.009 0.000 1.027 98 S CA 1.040 59.235 58.200 -0.008 0.000 0.991 98 S CB -0.206 62.985 63.200 -0.015 0.000 0.823 98 S HN 0.472 nan 8.310 nan 0.000 0.469 99 H N 0.959 119.978 119.070 -0.086 0.000 2.357 99 H HA 0.059 4.615 4.556 0.000 0.000 0.301 99 H C 2.327 177.592 175.328 -0.105 0.000 1.082 99 H CA 1.609 57.580 56.048 -0.128 0.000 1.342 99 H CB -0.053 29.588 29.762 -0.203 0.000 1.389 99 H HN 0.382 nan 8.280 nan 0.000 0.511 100 R N -0.153 120.380 120.500 0.054 0.000 2.073 100 R HA -0.127 4.214 4.340 0.000 0.000 0.234 100 R C 2.552 178.821 176.300 -0.052 0.000 1.134 100 R CA 1.307 57.414 56.100 0.010 0.000 0.952 100 R CB -0.286 30.029 30.300 0.025 0.000 0.850 100 R HN 0.190 nan 8.270 nan 0.000 0.433 101 L N 0.524 121.719 121.223 -0.046 0.000 2.141 101 L HA -0.135 4.205 4.340 0.000 0.000 0.209 101 L C 2.200 179.024 176.870 -0.077 0.000 1.094 101 L CA 2.111 56.921 54.840 -0.050 0.000 0.763 101 L CB -0.352 41.688 42.059 -0.033 0.000 0.908 101 L HN 0.347 nan 8.230 nan 0.000 0.437 102 T N -4.914 109.568 114.554 -0.120 0.000 3.033 102 T HA 0.061 4.412 4.350 0.000 0.000 0.248 102 T C 1.453 176.044 174.700 -0.181 0.000 1.040 102 T CA 0.267 62.287 62.100 -0.133 0.000 1.133 102 T CB -0.107 68.685 68.868 -0.128 0.000 0.895 102 T HN 0.098 nan 8.240 nan 0.000 0.465 103 L N 0.838 121.883 121.223 -0.296 0.000 2.616 103 L HA 0.421 4.761 4.340 0.000 0.000 0.229 103 L C 0.655 177.417 176.870 -0.181 0.000 1.110 103 L CA 0.605 55.267 54.840 -0.298 0.000 0.884 103 L CB -1.392 40.334 42.059 -0.556 0.000 1.115 103 L HN 0.468 nan 8.230 nan 0.000 0.481 104 E N 1.300 121.417 120.200 -0.139 0.000 2.271 104 E HA -0.228 4.122 4.350 0.000 0.000 0.223 104 E C -0.491 176.077 176.600 -0.055 0.000 1.223 104 E CA 0.516 56.870 56.400 -0.076 0.000 0.704 104 E CB -0.761 28.902 29.700 -0.060 0.000 1.194 104 E HN 0.308 nan 8.360 nan 0.000 0.375 105 D N -0.699 119.680 120.400 -0.034 0.000 2.711 105 D HA 0.131 4.771 4.640 0.000 0.000 0.204 105 D C -2.724 173.647 176.300 0.117 0.000 1.257 105 D CA -1.210 52.801 54.000 0.018 0.000 0.808 105 D CB 1.422 42.236 40.800 0.023 0.000 1.780 105 D HN -0.213 nan 8.370 nan 0.000 0.537 106 P HA 0.068 nan 4.420 nan 0.000 0.268 106 P C 0.305 177.605 177.300 -0.001 0.000 1.208 106 P CA -0.476 62.639 63.100 0.026 0.000 0.777 106 P CB 0.451 32.031 31.700 -0.199 0.000 0.875 107 V N -0.301 119.557 119.914 -0.093 0.000 2.872 107 V HA 0.230 4.350 4.120 0.000 0.000 0.307 107 V C 0.701 176.799 176.094 0.006 0.000 1.072 107 V CA -0.160 61.925 62.300 -0.357 0.000 1.148 107 V CB -0.589 31.083 31.823 -0.252 0.000 0.954 107 V HN 0.751 nan 8.190 nan 0.000 0.490 108 T N 1.223 115.751 114.554 -0.044 0.000 2.882 108 T HA 0.386 4.736 4.350 0.000 0.000 0.287 108 T C 1.068 175.803 174.700 0.059 0.000 1.014 108 T CA -0.076 62.068 62.100 0.074 0.000 1.049 108 T CB 1.397 70.309 68.868 0.073 0.000 1.001 108 T HN 0.588 nan 8.240 nan 0.000 0.525 109 V N 1.039 120.990 119.914 0.062 0.000 2.407 109 V HA -0.119 4.001 4.120 0.000 0.000 0.248 109 V C 2.904 178.932 176.094 -0.110 0.000 1.055 109 V CA 1.992 64.297 62.300 0.007 0.000 1.049 109 V CB -0.932 30.942 31.823 0.085 0.000 0.662 109 V HN 1.000 nan 8.190 nan 0.000 0.455 110 E N -0.300 119.819 120.200 -0.135 0.000 2.110 110 E HA -0.251 4.100 4.350 0.000 0.000 0.193 110 E C 2.132 178.542 176.600 -0.317 0.000 0.988 110 E CA 1.614 57.732 56.400 -0.470 0.000 0.804 110 E CB -0.198 29.402 29.700 -0.168 0.000 0.745 110 E HN 0.731 nan 8.360 nan 0.000 0.458 111 Y N 1.048 121.216 120.300 -0.221 0.000 2.133 111 Y HA -0.172 4.378 4.550 0.000 0.000 0.287 111 Y C 2.310 178.092 175.900 -0.196 0.000 1.134 111 Y CA 1.420 59.408 58.100 -0.188 0.000 1.133 111 Y CB -0.402 37.951 38.460 -0.179 0.000 0.987 111 Y HN 0.038 nan 8.280 nan 0.000 0.502 112 L N -0.077 121.129 121.223 -0.028 0.000 2.187 112 L HA -0.210 4.130 4.340 0.000 0.000 0.213 112 L C 1.791 178.545 176.870 -0.193 0.000 1.100 112 L CA 2.458 57.253 54.840 -0.075 0.000 0.765 112 L CB -1.129 40.901 42.059 -0.049 0.000 0.904 112 L HN 0.388 nan 8.230 nan 0.000 0.437 113 T N -0.593 113.767 114.554 -0.322 0.000 2.809 113 T HA -0.172 4.178 4.350 0.000 0.000 0.260 113 T C 1.887 176.184 174.700 -0.672 0.000 1.039 113 T CA 1.368 63.208 62.100 -0.433 0.000 1.141 113 T CB -0.089 68.456 68.868 -0.538 0.000 0.869 113 T HN 0.331 nan 8.240 nan 0.000 0.437 114 R N -0.199 119.806 120.500 -0.825 0.000 2.127 114 R HA -0.151 4.189 4.340 0.000 0.000 0.238 114 R C 2.226 178.189 176.300 -0.562 0.000 1.134 114 R CA 1.360 56.930 56.100 -0.884 0.000 0.975 114 R CB -0.488 29.459 30.300 -0.588 0.000 0.865 114 R HN 0.493 nan 8.270 nan 0.000 0.447 115 Y N 0.272 120.204 120.300 -0.614 0.000 2.133 115 Y HA -0.177 4.374 4.550 0.000 0.000 0.287 115 Y C 1.943 177.648 175.900 -0.326 0.000 1.134 115 Y CA 1.851 59.679 58.100 -0.453 0.000 1.133 115 Y CB -0.421 37.781 38.460 -0.429 0.000 0.987 115 Y HN -0.121 nan 8.280 nan 0.000 0.502 116 V N 0.768 120.480 119.914 -0.336 0.000 2.332 116 V HA -0.337 3.783 4.120 0.000 0.000 0.248 116 V C 2.692 178.540 176.094 -0.409 0.000 1.055 116 V CA 1.876 63.945 62.300 -0.384 0.000 1.038 116 V CB -1.691 29.995 31.823 -0.227 0.000 0.651 116 V HN 0.584 nan 8.190 nan 0.000 0.450 117 A N 0.525 123.121 122.820 -0.373 0.000 1.933 117 A HA -0.069 4.251 4.320 0.000 0.000 0.218 117 A C 2.412 179.860 177.584 -0.227 0.000 1.175 117 A CA 1.841 53.723 52.037 -0.258 0.000 0.628 117 A CB -1.120 17.724 19.000 -0.260 0.000 0.814 117 A HN 0.530 nan 8.150 nan 0.000 0.444 118 G N -0.455 108.158 108.800 -0.312 0.000 2.418 118 G HA2 -0.112 3.848 3.960 0.000 0.000 0.217 118 G HA3 -0.112 3.848 3.960 0.000 0.000 0.217 118 G C 1.510 176.274 174.900 -0.227 0.000 1.158 118 G CA 1.242 46.196 45.100 -0.245 0.000 0.771 118 G HN 0.310 nan 8.290 nan 0.000 0.545 119 V N 0.549 120.234 119.914 -0.382 0.000 2.261 119 V HA -0.273 3.847 4.120 0.000 0.000 0.246 119 V C 2.898 178.945 176.094 -0.077 0.000 1.047 119 V CA 2.313 64.457 62.300 -0.260 0.000 1.015 119 V CB -0.759 30.777 31.823 -0.479 0.000 0.642 119 V HN 0.418 nan 8.190 nan 0.000 0.446 120 Q N -0.608 119.055 119.800 -0.228 0.000 2.061 120 Q HA -0.288 4.053 4.340 0.000 0.000 0.204 120 Q C 2.480 178.544 176.000 0.108 0.000 0.984 120 Q CA 1.932 57.695 55.803 -0.067 0.000 0.846 120 Q CB -0.337 28.317 28.738 -0.140 0.000 0.902 120 Q HN 0.561 nan 8.270 nan 0.000 0.421 121 Q N 1.148 120.969 119.800 0.035 0.000 2.096 121 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 121 Q C 1.980 178.029 176.000 0.082 0.000 0.982 121 Q CA 1.534 57.368 55.803 0.052 0.000 0.850 121 Q CB -0.169 28.581 28.738 0.021 0.000 0.901 121 Q HN 0.271 nan 8.270 nan 0.000 0.422 122 R N -0.874 119.685 120.500 0.097 0.000 2.127 122 R HA -0.165 4.175 4.340 0.000 0.000 0.238 122 R C 1.385 177.751 176.300 0.109 0.000 1.134 122 R CA 1.286 57.439 56.100 0.088 0.000 0.975 122 R CB -0.139 30.213 30.300 0.086 0.000 0.865 122 R HN 0.259 nan 8.270 nan 0.000 0.447 123 Y N -0.336 120.004 120.300 0.066 0.000 2.519 123 Y HA -0.032 4.519 4.550 0.000 0.000 0.311 123 Y C 1.805 177.711 175.900 0.010 0.000 1.207 123 Y CA 1.090 59.227 58.100 0.061 0.000 1.289 123 Y CB 0.327 38.880 38.460 0.155 0.000 1.059 123 Y HN 0.180 nan 8.280 nan 0.000 0.507 124 T N -3.658 110.957 114.554 0.102 0.000 3.010 124 T HA 0.034 4.384 4.350 0.000 0.000 0.257 124 T C 0.861 175.530 174.700 -0.051 0.000 1.020 124 T CA 0.065 62.175 62.100 0.017 0.000 0.938 124 T CB 0.044 68.915 68.868 0.005 0.000 1.049 124 T HN 0.437 nan 8.240 nan 0.000 0.522 125 Q N 0.581 120.355 119.800 -0.044 0.000 2.139 125 Q HA 0.502 4.842 4.340 0.000 0.000 0.301 125 Q C -1.024 174.933 176.000 -0.071 0.000 0.874 125 Q CA -0.572 55.193 55.803 -0.064 0.000 1.116 125 Q CB 0.767 29.479 28.738 -0.043 0.000 1.278 125 Q HN 0.178 nan 8.270 nan 0.000 0.426 126 S N 0.089 115.730 115.700 -0.098 0.000 2.513 126 S HA 0.737 5.208 4.470 0.000 0.000 0.299 126 S C 0.018 174.539 174.600 -0.132 0.000 1.087 126 S CA -0.478 57.644 58.200 -0.130 0.000 1.012 126 S CB 1.697 64.772 63.200 -0.207 0.000 1.044 126 S HN 0.497 nan 8.310 nan 0.000 0.485 127 G N 0.195 108.919 108.800 -0.125 0.000 2.483 127 G HA2 0.447 4.407 3.960 0.000 0.000 0.248 127 G HA3 0.447 4.407 3.960 0.000 0.000 0.248 127 G C 1.049 175.869 174.900 -0.133 0.000 1.248 127 G CA 0.158 45.175 45.100 -0.137 0.000 0.838 127 G HN 1.505 nan 8.290 nan 0.000 0.566 128 G N -0.947 107.768 108.800 -0.141 0.000 2.153 128 G HA2 0.055 4.015 3.960 0.000 0.000 0.252 128 G HA3 0.055 4.015 3.960 0.000 0.000 0.252 128 G C 0.301 175.263 174.900 0.104 0.000 0.994 128 G CA 1.043 46.152 45.100 0.015 0.000 0.698 128 G HN 2.159 nan 8.290 nan 0.000 0.521 129 V N -3.050 116.864 119.914 -0.001 0.000 3.007 129 V HA 0.949 5.069 4.120 0.000 0.000 0.311 129 V C -0.087 176.008 176.094 0.002 0.000 1.120 129 V CA -0.857 61.432 62.300 -0.017 0.000 0.980 129 V CB 1.784 33.510 31.823 -0.161 0.000 1.033 129 V HN 0.936 nan 8.190 nan 0.000 0.429 130 R N 2.275 122.782 120.500 0.012 0.000 2.598 130 R HA 0.804 5.145 4.340 0.000 0.000 0.279 130 R C -2.823 173.474 176.300 -0.004 0.000 0.984 130 R CA -1.773 54.329 56.100 0.004 0.000 0.999 130 R CB 1.209 31.506 30.300 -0.006 0.000 1.114 130 R HN 0.510 nan 8.270 nan 0.000 0.493 131 P HA 0.025 nan 4.420 nan 0.000 0.270 131 P C -0.979 176.297 177.300 -0.039 0.000 1.223 131 P CA -0.125 63.011 63.100 0.060 0.000 0.785 131 P CB 0.282 32.027 31.700 0.076 0.000 0.923 132 F N 0.241 120.166 119.950 -0.042 0.000 2.495 132 F HA 0.294 4.821 4.527 0.000 0.000 0.365 132 F C 1.751 177.527 175.800 -0.040 0.000 1.090 132 F CA 0.472 58.416 58.000 -0.094 0.000 1.235 132 F CB 0.005 38.895 39.000 -0.183 0.000 1.119 132 F HN 0.259 nan 8.300 nan 0.000 0.562 133 G N 3.245 112.114 108.800 0.114 0.000 3.636 133 G HA2 0.467 4.427 3.960 0.000 0.000 0.260 133 G HA3 0.467 4.427 3.960 0.000 0.000 0.260 133 G C -0.961 174.004 174.900 0.108 0.000 1.014 133 G CA -0.133 45.024 45.100 0.095 0.000 1.797 133 G HN 0.436 nan 8.290 nan 0.000 0.637 134 V N -0.356 119.628 119.914 0.117 0.000 2.932 134 V HA 0.608 4.729 4.120 0.000 0.000 0.307 134 V C -0.419 175.717 176.094 0.070 0.000 1.147 134 V CA -0.861 61.500 62.300 0.100 0.000 0.951 134 V CB 2.227 34.069 31.823 0.032 0.000 1.031 134 V HN 0.276 nan 8.190 nan 0.000 0.426 135 S N 1.665 117.418 115.700 0.089 0.000 2.526 135 S HA 0.871 5.341 4.470 0.000 0.000 0.293 135 S C -0.253 174.393 174.600 0.076 0.000 1.092 135 S CA -0.460 57.771 58.200 0.052 0.000 0.980 135 S CB 2.042 65.257 63.200 0.026 0.000 1.048 135 S HN 1.101 nan 8.310 nan 0.000 0.483 136 T N 0.562 115.141 114.554 0.042 0.000 2.916 136 T HA 0.773 5.123 4.350 0.000 0.000 0.292 136 T C -1.125 173.590 174.700 0.026 0.000 1.064 136 T CA -0.828 61.307 62.100 0.059 0.000 1.011 136 T CB 0.734 69.620 68.868 0.031 0.000 1.152 136 T HN 0.400 nan 8.240 nan 0.000 0.510 137 L N 2.067 123.304 121.223 0.023 0.000 2.343 137 L HA 0.589 4.929 4.340 0.000 0.000 0.278 137 L C -0.867 176.020 176.870 0.027 0.000 0.996 137 L CA -0.909 53.934 54.840 0.005 0.000 0.831 137 L CB 1.518 43.551 42.059 -0.043 0.000 1.232 137 L HN 0.620 nan 8.230 nan 0.000 0.413 138 I N 3.071 123.676 120.570 0.059 0.000 2.433 138 I HA 0.774 4.944 4.170 0.000 0.000 0.292 138 I C -0.110 176.044 176.117 0.063 0.000 1.001 138 I CA -0.338 60.989 61.300 0.046 0.000 1.119 138 I CB 2.007 40.028 38.000 0.035 0.000 1.289 138 I HN 0.645 nan 8.210 nan 0.000 0.438 139 A N 4.169 126.993 122.820 0.006 0.000 2.572 139 A HA 1.008 5.329 4.320 0.000 0.000 0.295 139 A C -0.428 177.109 177.584 -0.080 0.000 1.072 139 A CA -0.154 51.864 52.037 -0.032 0.000 0.691 139 A CB 1.966 20.936 19.000 -0.051 0.000 1.291 139 A HN 0.974 nan 8.150 nan 0.000 0.404 140 G N -0.758 107.943 108.800 -0.164 0.000 2.344 140 G HA2 0.513 4.473 3.960 0.000 0.000 0.282 140 G HA3 0.513 4.473 3.960 0.000 0.000 0.282 140 G C -1.895 172.805 174.900 -0.334 0.000 1.281 140 G CA -0.650 44.356 45.100 -0.156 0.000 0.877 140 G HN 0.852 nan 8.290 nan 0.000 0.494 141 F N 1.156 121.170 119.950 0.108 0.000 2.507 141 F HA 0.465 4.992 4.527 0.000 0.000 0.325 141 F C -0.030 175.897 175.800 0.212 0.000 1.116 141 F CA -0.619 57.463 58.000 0.137 0.000 0.930 141 F CB 2.059 41.126 39.000 0.111 0.000 1.146 141 F HN 0.223 nan 8.300 nan 0.000 0.447 142 D N 3.793 124.382 120.400 0.316 0.000 2.400 142 D HA 0.074 4.714 4.640 0.000 0.000 0.238 142 D C -2.048 174.375 176.300 0.205 0.000 1.157 142 D CA -1.240 52.912 54.000 0.253 0.000 0.889 142 D CB 0.434 41.338 40.800 0.172 0.000 1.199 142 D HN 0.219 nan 8.370 nan 0.000 0.436 143 P HA -0.019 nan 4.420 nan 0.000 0.218 143 P C -0.630 176.690 177.300 0.033 0.000 1.473 143 P CA 0.906 64.004 63.100 -0.002 0.000 0.957 143 P CB -0.009 31.657 31.700 -0.056 0.000 1.772 144 D N -0.081 120.366 120.400 0.079 0.000 6.588 144 D HA -0.127 4.513 4.640 0.000 0.000 0.295 144 D C -1.133 175.254 176.300 0.144 0.000 2.143 144 D CA -0.304 53.766 54.000 0.117 0.000 1.663 144 D CB -0.660 40.233 40.800 0.156 0.000 1.101 144 D HN 0.220 nan 8.370 nan 0.000 0.951 145 E N -0.146 120.272 120.200 0.363 0.000 5.482 145 E HA -0.159 4.191 4.350 0.000 0.000 0.369 145 E C -2.408 174.342 176.600 0.250 0.000 1.136 145 E CA 0.302 56.880 56.400 0.297 0.000 1.145 145 E CB -0.203 29.595 29.700 0.163 0.000 0.781 145 E HN 0.295 nan 8.360 nan 0.000 0.338 146 P HA -0.007 nan 4.420 nan 0.000 0.266 146 P C -0.840 176.283 177.300 -0.294 0.000 1.195 146 P CA 0.505 63.304 63.100 -0.502 0.000 0.768 146 P CB 0.590 32.161 31.700 -0.214 0.000 0.838 147 K N 2.573 122.748 120.400 -0.376 0.000 2.324 147 K HA 0.589 4.909 4.320 0.000 0.000 0.253 147 K C -0.697 175.822 176.600 -0.135 0.000 0.932 147 K CA -0.970 55.223 56.287 -0.156 0.000 0.799 147 K CB 2.033 34.542 32.500 0.015 0.000 1.154 147 K HN 0.381 nan 8.250 nan 0.000 0.425 148 L N 3.179 124.297 121.223 -0.174 0.000 2.482 148 L HA 0.447 4.788 4.340 0.000 0.000 0.269 148 L C -1.934 174.837 176.870 -0.165 0.000 0.967 148 L CA -0.424 54.358 54.840 -0.096 0.000 0.851 148 L CB 1.063 43.075 42.059 -0.078 0.000 1.242 148 L HN 0.547 nan 8.230 nan 0.000 0.404 149 Y N 2.469 122.825 120.300 0.093 0.000 2.602 149 Y HA 0.719 5.269 4.550 0.000 0.000 0.342 149 Y C -0.326 175.660 175.900 0.144 0.000 1.029 149 Y CA -0.479 57.729 58.100 0.181 0.000 1.080 149 Y CB 2.030 40.588 38.460 0.164 0.000 1.284 149 Y HN 0.583 nan 8.280 nan 0.000 0.485 150 Q N 1.240 121.277 119.800 0.396 0.000 2.359 150 Q HA 0.592 4.932 4.340 0.000 0.000 0.274 150 Q C -1.598 174.546 176.000 0.239 0.000 1.074 150 Q CA -0.759 55.160 55.803 0.192 0.000 0.810 150 Q CB 2.564 31.293 28.738 -0.015 0.000 1.342 150 Q HN 0.858 nan 8.270 nan 0.000 0.427 151 T N -0.191 114.439 114.554 0.127 0.000 2.906 151 T HA 0.707 5.057 4.350 0.000 0.000 0.295 151 T C -0.735 174.002 174.700 0.062 0.000 1.061 151 T CA -0.731 61.438 62.100 0.115 0.000 1.000 151 T CB 1.928 70.814 68.868 0.029 0.000 1.103 151 T HN 0.673 nan 8.240 nan 0.000 0.486 152 E N 0.960 121.198 120.200 0.064 0.000 2.410 152 E HA 0.462 4.812 4.350 0.000 0.000 0.269 152 E C -2.540 174.085 176.600 0.041 0.000 0.937 152 E CA -2.571 53.857 56.400 0.047 0.000 0.793 152 E CB 1.365 31.098 29.700 0.055 0.000 1.314 152 E HN 0.211 nan 8.360 nan 0.000 0.447 153 P HA -0.301 nan 4.420 nan 0.000 0.218 153 P C 1.560 178.898 177.300 0.063 0.000 1.152 153 P CA 2.426 65.569 63.100 0.072 0.000 0.857 153 P CB 0.013 31.760 31.700 0.079 0.000 0.787 154 S N -1.919 113.809 115.700 0.047 0.000 2.419 154 S HA -0.027 4.444 4.470 0.000 0.000 0.235 154 S C 1.802 176.428 174.600 0.044 0.000 1.019 154 S CA 1.376 59.597 58.200 0.036 0.000 0.982 154 S CB -1.393 61.826 63.200 0.031 0.000 0.789 154 S HN 0.338 nan 8.310 nan 0.000 0.490 155 G N 0.375 109.205 108.800 0.050 0.000 2.184 155 G HA2 -0.169 3.791 3.960 0.000 0.000 0.206 155 G HA3 -0.169 3.791 3.960 0.000 0.000 0.206 155 G C 0.015 174.982 174.900 0.111 0.000 0.995 155 G CA -0.046 45.082 45.100 0.046 0.000 0.651 155 G HN 0.552 nan 8.290 nan 0.000 0.511 156 I N 1.201 121.842 120.570 0.119 0.000 2.581 156 I HA 0.566 4.737 4.170 0.000 0.000 0.288 156 I C 0.641 176.905 176.117 0.246 0.000 1.047 156 I CA -0.777 60.614 61.300 0.151 0.000 1.374 156 I CB 0.797 38.847 38.000 0.082 0.000 1.423 156 I HN 0.339 nan 8.210 nan 0.000 0.549 157 Y N 3.395 123.737 120.300 0.070 0.000 2.655 157 Y HA 0.815 5.366 4.550 0.000 0.000 0.336 157 Y C -0.843 175.166 175.900 0.182 0.000 1.154 157 Y CA -1.306 56.871 58.100 0.128 0.000 1.055 157 Y CB 1.252 39.759 38.460 0.077 0.000 1.295 157 Y HN 0.581 nan 8.280 nan 0.000 0.465 158 S N -0.300 115.563 115.700 0.272 0.000 2.633 158 S HA 0.559 5.029 4.470 0.000 0.000 0.271 158 S C -1.366 173.402 174.600 0.281 0.000 1.112 158 S CA -0.621 57.661 58.200 0.136 0.000 0.828 158 S CB 0.486 63.638 63.200 -0.080 0.000 1.086 158 S HN 1.515 nan 8.310 nan 0.000 0.461 159 S N -0.213 115.404 115.700 -0.137 0.000 2.617 159 S HA 0.847 5.317 4.470 0.000 0.000 0.283 159 S C -1.334 173.035 174.600 -0.384 0.000 1.189 159 S CA -0.598 57.327 58.200 -0.457 0.000 1.036 159 S CB 0.095 62.744 63.200 -0.920 0.000 1.014 159 S HN 0.759 nan 8.310 nan 0.000 0.522 160 W N -0.052 121.078 121.300 -0.284 0.000 3.033 160 W HA 0.522 5.182 4.660 0.000 0.000 0.336 160 W C 0.994 177.369 176.519 -0.240 0.000 1.173 160 W CA -0.820 56.397 57.345 -0.213 0.000 1.185 160 W CB 1.614 30.972 29.460 -0.169 0.000 1.425 160 W HN 0.672 nan 8.180 nan 0.000 0.536 161 S N 1.103 116.772 115.700 -0.051 0.000 2.406 161 S HA 0.337 4.807 4.470 0.000 0.000 0.228 161 S C 0.417 174.792 174.600 -0.376 0.000 1.020 161 S CA 1.026 59.098 58.200 -0.213 0.000 0.965 161 S CB -0.005 63.014 63.200 -0.302 0.000 0.798 161 S HN 0.508 nan 8.310 nan 0.000 0.488 162 A N 0.453 123.107 122.820 -0.277 0.000 2.577 162 A HA 0.741 5.061 4.320 0.000 0.000 0.297 162 A C -1.236 176.293 177.584 -0.093 0.000 1.060 162 A CA -0.598 51.293 52.037 -0.244 0.000 0.697 162 A CB 1.566 20.298 19.000 -0.446 0.000 1.281 162 A HN 0.077 nan 8.150 nan 0.000 0.402 163 Q N -0.008 119.686 119.800 -0.177 0.000 2.575 163 Q HA 0.787 5.127 4.340 0.000 0.000 0.290 163 Q C -1.126 174.696 176.000 -0.296 0.000 0.963 163 Q CA 0.146 55.724 55.803 -0.374 0.000 0.783 163 Q CB 2.070 30.309 28.738 -0.831 0.000 1.467 163 Q HN 1.402 nan 8.270 nan 0.000 0.402 164 T N 1.873 116.232 114.554 -0.324 0.000 2.923 164 T HA 0.812 5.162 4.350 0.000 0.000 0.311 164 T C -1.374 173.190 174.700 -0.226 0.000 1.183 164 T CA -0.418 61.551 62.100 -0.219 0.000 1.020 164 T CB 0.574 69.358 68.868 -0.140 0.000 1.165 164 T HN 0.668 nan 8.240 nan 0.000 0.482 165 I N 0.476 120.943 120.570 -0.173 0.000 2.969 165 I HA 0.949 5.119 4.170 0.000 0.000 0.307 165 I C 0.278 176.332 176.117 -0.106 0.000 1.149 165 I CA -0.809 60.408 61.300 -0.138 0.000 1.008 165 I CB 1.810 39.736 38.000 -0.123 0.000 1.232 165 I HN 1.118 nan 8.210 nan 0.000 0.435 166 G N 3.120 111.875 108.800 -0.076 0.000 2.483 166 G HA2 -0.046 3.914 3.960 0.000 0.000 0.521 166 G HA3 -0.046 3.914 3.960 0.000 0.000 0.521 166 G C -0.702 174.165 174.900 -0.055 0.000 1.278 166 G CA -0.508 44.553 45.100 -0.065 0.000 0.965 166 G HN 1.220 nan 8.290 nan 0.000 0.504 167 R N 0.214 120.684 120.500 -0.050 0.000 2.570 167 R HA 0.397 4.737 4.340 0.000 0.000 0.277 167 R C 0.728 177.001 176.300 -0.046 0.000 1.039 167 R CA 0.733 56.808 56.100 -0.041 0.000 1.065 167 R CB -0.321 29.956 30.300 -0.038 0.000 0.964 167 R HN 1.051 nan 8.270 nan 0.000 0.428 168 N N 0.171 118.849 118.700 -0.036 0.000 2.828 168 N HA -0.275 4.465 4.740 0.000 0.000 0.248 168 N C 0.493 175.979 175.510 -0.040 0.000 1.044 168 N CA 1.019 54.048 53.050 -0.034 0.000 0.851 168 N CB -0.875 37.589 38.487 -0.039 0.000 1.136 168 N HN 0.873 nan 8.380 nan 0.000 0.572 169 S N -0.419 115.252 115.700 -0.048 0.000 2.469 169 S HA -0.120 4.351 4.470 0.000 0.000 0.238 169 S C 1.632 176.207 174.600 -0.041 0.000 0.998 169 S CA 1.168 59.332 58.200 -0.061 0.000 0.957 169 S CB 0.065 63.215 63.200 -0.082 0.000 0.764 169 S HN 0.302 nan 8.310 nan 0.000 0.514 170 K N 1.417 121.803 120.400 -0.023 0.000 2.025 170 K HA 0.020 4.340 4.320 0.000 0.000 0.207 170 K C 2.276 178.884 176.600 0.012 0.000 1.049 170 K CA 1.861 58.146 56.287 -0.004 0.000 0.933 170 K CB -0.942 31.559 32.500 0.002 0.000 0.714 170 K HN 0.431 nan 8.250 nan 0.000 0.438 171 T N 0.060 114.618 114.554 0.008 0.000 2.569 171 T HA -0.175 4.175 4.350 0.000 0.000 0.263 171 T C 1.699 176.429 174.700 0.049 0.000 1.074 171 T CA 1.722 63.837 62.100 0.024 0.000 1.176 171 T CB -0.633 68.236 68.868 0.002 0.000 0.863 171 T HN 0.126 nan 8.240 nan 0.000 0.410 172 V N 1.820 121.742 119.914 0.012 0.000 2.688 172 V HA -0.178 3.942 4.120 0.000 0.000 0.256 172 V C 2.461 178.614 176.094 0.099 0.000 1.084 172 V CA 2.177 64.492 62.300 0.024 0.000 1.103 172 V CB -0.607 31.181 31.823 -0.059 0.000 0.688 172 V HN 0.388 nan 8.190 nan 0.000 0.480 173 R N -0.577 119.955 120.500 0.052 0.000 2.073 173 R HA -0.136 4.204 4.340 0.000 0.000 0.229 173 R C 2.262 178.619 176.300 0.095 0.000 1.120 173 R CA 1.705 57.834 56.100 0.049 0.000 0.967 173 R CB -0.267 30.034 30.300 0.001 0.000 0.862 173 R HN 0.513 nan 8.270 nan 0.000 0.436 174 E N 0.270 120.526 120.200 0.094 0.000 2.070 174 E HA -0.218 4.132 4.350 0.000 0.000 0.197 174 E C 1.482 178.152 176.600 0.117 0.000 1.004 174 E CA 1.639 58.093 56.400 0.090 0.000 0.805 174 E CB -0.447 29.301 29.700 0.080 0.000 0.744 174 E HN 0.347 nan 8.360 nan 0.000 0.451 175 F N 0.820 120.780 119.950 0.017 0.000 2.043 175 F HA -0.267 4.261 4.527 0.000 0.000 0.297 175 F C 1.867 177.692 175.800 0.042 0.000 1.118 175 F CA 1.754 59.769 58.000 0.024 0.000 1.202 175 F CB -0.420 38.589 39.000 0.016 0.000 0.965 175 F HN -0.002 nan 8.300 nan 0.000 0.482 176 L N 0.114 121.475 121.223 0.231 0.000 2.079 176 L HA -0.243 4.097 4.340 0.000 0.000 0.210 176 L C 2.375 179.272 176.870 0.045 0.000 1.081 176 L CA 1.873 56.789 54.840 0.126 0.000 0.752 176 L CB -0.976 41.179 42.059 0.161 0.000 0.896 176 L HN 0.280 nan 8.230 nan 0.000 0.433 177 E N 0.637 120.864 120.200 0.045 0.000 2.204 177 E HA -0.179 4.171 4.350 0.000 0.000 0.195 177 E C 1.000 177.605 176.600 0.009 0.000 0.990 177 E CA 0.904 57.331 56.400 0.045 0.000 0.821 177 E CB 0.021 29.751 29.700 0.050 0.000 0.750 177 E HN 0.465 nan 8.360 nan 0.000 0.477 178 K N -0.062 120.304 120.400 -0.058 0.000 3.174 178 K HA 0.238 4.558 4.320 0.000 0.000 0.207 178 K C -0.037 176.441 176.600 -0.203 0.000 1.190 178 K CA -0.118 56.114 56.287 -0.092 0.000 1.054 178 K CB 0.526 32.981 32.500 -0.074 0.000 1.154 178 K HN -0.115 nan 8.250 nan 0.000 0.495 179 N N -0.049 118.540 118.700 -0.186 0.000 1.856 179 N HA 0.016 4.756 4.740 0.000 0.000 0.223 179 N C -1.457 174.010 175.510 -0.072 0.000 1.438 179 N CA -0.101 52.790 53.050 -0.265 0.000 0.693 179 N CB 0.456 38.504 38.487 -0.732 0.000 1.051 179 N HN 0.333 nan 8.380 nan 0.000 0.563 183 P HA 0.070 nan 4.420 nan 0.000 0.235 183 P C 0.646 177.957 177.300 0.018 0.000 1.080 183 P CA 0.653 63.740 63.100 -0.021 0.000 1.096 183 P CB -0.413 31.311 31.700 0.040 0.000 1.085 184 A N 2.459 125.282 122.820 0.005 0.000 2.259 184 A HA -0.005 4.316 4.320 0.000 0.000 0.212 184 A C 0.847 178.454 177.584 0.037 0.000 1.178 184 A CA 1.159 53.209 52.037 0.021 0.000 0.734 184 A CB -0.341 18.663 19.000 0.008 0.000 0.774 184 A HN 0.388 nan 8.150 nan 0.000 0.481 185 T N -1.955 112.628 114.554 0.048 0.000 2.933 185 T HA 0.316 4.666 4.350 0.000 0.000 0.305 185 T C 1.137 175.885 174.700 0.081 0.000 1.092 185 T CA -0.427 61.709 62.100 0.059 0.000 1.008 185 T CB 1.928 70.828 68.868 0.052 0.000 1.102 185 T HN -0.121 nan 8.240 nan 0.000 0.469 186 V N 2.072 122.037 119.914 0.084 0.000 2.282 186 V HA -0.195 3.925 4.120 0.000 0.000 0.249 186 V C 2.514 178.683 176.094 0.126 0.000 1.057 186 V CA 2.329 64.687 62.300 0.096 0.000 1.032 186 V CB -0.417 31.458 31.823 0.087 0.000 0.645 186 V HN 0.968 nan 8.190 nan 0.000 0.447 187 E N 0.584 120.875 120.200 0.152 0.000 2.051 187 E HA -0.275 4.075 4.350 0.000 0.000 0.192 187 E C 2.194 178.950 176.600 0.260 0.000 0.991 187 E CA 1.587 58.138 56.400 0.251 0.000 0.799 187 E CB -0.128 29.664 29.700 0.154 0.000 0.748 187 E HN 0.883 nan 8.360 nan 0.000 0.449 188 E N -0.219 120.070 120.200 0.150 0.000 2.418 188 E HA -0.124 4.227 4.350 0.000 0.000 0.197 188 E C 2.057 178.732 176.600 0.124 0.000 1.026 188 E CA 0.766 57.242 56.400 0.128 0.000 0.862 188 E CB -0.186 29.557 29.700 0.072 0.000 0.799 188 E HN 0.233 nan 8.360 nan 0.000 0.518 189 C N 0.050 119.421 119.300 0.118 0.000 2.507 189 C HA 0.124 4.584 4.460 0.000 0.000 0.280 189 C C 2.435 177.473 174.990 0.080 0.000 1.345 189 C CA 0.181 59.263 59.018 0.106 0.000 1.736 189 C CB -0.523 27.277 27.740 0.101 0.000 2.060 189 C HN 0.379 nan 8.230 nan 0.000 0.498 190 V N 1.331 121.272 119.914 0.045 0.000 2.809 190 V HA -0.136 3.984 4.120 0.000 0.000 0.256 190 V C 2.526 178.546 176.094 -0.123 0.000 1.080 190 V CA 1.995 64.220 62.300 -0.125 0.000 1.102 190 V CB -0.817 30.797 31.823 -0.348 0.000 0.705 190 V HN 0.589 nan 8.190 nan 0.000 0.475 191 K N 0.122 120.610 120.400 0.146 0.000 2.021 191 K HA -0.132 4.188 4.320 0.000 0.000 0.205 191 K C 2.179 178.878 176.600 0.164 0.000 1.047 191 K CA 1.220 57.668 56.287 0.268 0.000 0.943 191 K CB -0.189 32.499 32.500 0.313 0.000 0.725 191 K HN 0.325 nan 8.250 nan 0.000 0.439 192 L N 1.619 122.941 121.223 0.166 0.000 2.079 192 L HA -0.165 4.175 4.340 0.000 0.000 0.210 192 L C 1.940 178.926 176.870 0.193 0.000 1.081 192 L CA 1.951 56.925 54.840 0.222 0.000 0.752 192 L CB -0.798 41.390 42.059 0.216 0.000 0.896 192 L HN 0.211 nan 8.230 nan 0.000 0.433 193 T N -1.162 113.448 114.554 0.093 0.000 2.643 193 T HA -0.161 4.189 4.350 0.000 0.000 0.264 193 T C 1.936 176.609 174.700 -0.046 0.000 1.045 193 T CA 1.818 63.930 62.100 0.020 0.000 1.155 193 T CB -0.416 68.435 68.868 -0.029 0.000 0.863 193 T HN 0.212 nan 8.240 nan 0.000 0.420 194 V N 1.515 121.394 119.914 -0.058 0.000 2.392 194 V HA -0.197 3.923 4.120 0.000 0.000 0.249 194 V C 2.592 178.628 176.094 -0.096 0.000 1.059 194 V CA 1.626 63.881 62.300 -0.074 0.000 1.051 194 V CB -0.672 31.127 31.823 -0.041 0.000 0.658 194 V HN 0.370 nan 8.190 nan 0.000 0.455 195 R N 0.858 121.321 120.500 -0.062 0.000 2.083 195 R HA -0.168 4.172 4.340 0.000 0.000 0.237 195 R C 2.675 178.596 176.300 -0.630 0.000 1.137 195 R CA 1.888 57.893 56.100 -0.159 0.000 0.951 195 R CB -0.582 29.799 30.300 0.135 0.000 0.851 195 R HN 0.726 nan 8.270 nan 0.000 0.434 196 S N 0.821 116.100 115.700 -0.702 0.000 2.382 196 S HA -0.100 4.370 4.470 0.000 0.000 0.228 196 S C 2.053 176.370 174.600 -0.471 0.000 1.027 196 S CA 0.922 58.571 58.200 -0.919 0.000 0.991 196 S CB -0.414 62.629 63.200 -0.262 0.000 0.823 196 S HN 0.223 nan 8.310 nan 0.000 0.469 197 L N 0.565 121.619 121.223 -0.282 0.000 2.109 197 L HA 0.094 4.434 4.340 0.000 0.000 0.207 197 L C 2.513 179.275 176.870 -0.180 0.000 1.086 197 L CA 0.841 55.567 54.840 -0.190 0.000 0.760 197 L CB -0.526 41.451 42.059 -0.136 0.000 0.910 197 L HN 0.304 nan 8.230 nan 0.000 0.437 198 L N -0.490 120.618 121.223 -0.192 0.000 2.265 198 L HA -0.172 4.168 4.340 0.000 0.000 0.215 198 L C 2.429 179.210 176.870 -0.148 0.000 1.117 198 L CA 0.709 55.464 54.840 -0.141 0.000 0.782 198 L CB -0.443 41.549 42.059 -0.112 0.000 0.914 198 L HN 0.269 nan 8.230 nan 0.000 0.441 199 E N -0.432 119.630 120.200 -0.229 0.000 2.333 199 E HA -0.126 4.225 4.350 0.000 0.000 0.198 199 E C 1.739 178.274 176.600 -0.108 0.000 1.007 199 E CA 0.975 57.269 56.400 -0.177 0.000 0.845 199 E CB 0.296 29.842 29.700 -0.257 0.000 0.766 199 E HN 0.397 nan 8.360 nan 0.000 0.507 200 V N -1.131 118.716 119.914 -0.111 0.000 3.245 200 V HA -0.036 4.084 4.120 0.000 0.000 0.246 200 V C 1.954 178.007 176.094 -0.069 0.000 1.487 200 V CA 0.190 62.443 62.300 -0.078 0.000 1.154 200 V CB 0.659 32.435 31.823 -0.078 0.000 0.971 200 V HN -0.059 nan 8.190 nan 0.000 0.443 201 V N -0.029 119.838 119.914 -0.078 0.000 2.594 201 V HA -0.116 4.004 4.120 0.000 0.000 0.253 201 V C 0.817 176.881 176.094 -0.050 0.000 1.069 201 V CA 1.076 63.337 62.300 -0.065 0.000 1.082 201 V CB -0.717 31.064 31.823 -0.069 0.000 0.680 201 V HN 0.781 nan 8.190 nan 0.000 0.469 202 Q N 0.203 119.974 119.800 -0.048 0.000 2.416 202 Q HA -0.158 4.183 4.340 0.000 0.000 0.353 202 Q C 0.404 176.386 176.000 -0.030 0.000 1.408 202 Q CA 1.153 56.934 55.803 -0.035 0.000 0.939 202 Q CB -2.330 26.390 28.738 -0.030 0.000 1.112 202 Q HN 0.721 nan 8.270 nan 0.000 0.321 207 A N 1.709 124.521 122.820 -0.013 0.000 1.902 207 A HA 0.032 4.353 4.320 0.000 0.000 0.217 207 A C 2.132 179.709 177.584 -0.011 0.000 1.181 207 A CA 2.145 54.178 52.037 -0.006 0.000 0.623 207 A CB -0.094 18.908 19.000 0.003 0.000 0.818 207 A HN 0.835 nan 8.150 nan 0.000 0.443 208 K N -0.658 119.734 120.400 -0.012 0.000 2.404 208 K HA 0.169 4.489 4.320 0.000 0.000 0.194 208 K C 0.556 177.143 176.600 -0.022 0.000 1.023 208 K CA 0.764 57.042 56.287 -0.014 0.000 1.094 208 K CB -0.018 32.476 32.500 -0.010 0.000 0.841 208 K HN 0.298 nan 8.250 nan 0.000 0.523 209 N N 0.394 119.077 118.700 -0.028 0.000 2.236 209 N HA 0.196 4.936 4.740 0.000 0.000 0.196 209 N C -0.555 174.926 175.510 -0.048 0.000 1.114 209 N CA 0.150 53.178 53.050 -0.037 0.000 0.859 209 N CB 0.830 39.295 38.487 -0.037 0.000 0.982 209 N HN 0.238 nan 8.380 nan 0.000 0.493 210 I N 1.690 122.232 120.570 -0.046 0.000 2.436 210 I HA 0.204 4.374 4.170 0.000 0.000 0.289 210 I C -0.535 175.548 176.117 -0.056 0.000 1.010 210 I CA -0.725 60.540 61.300 -0.059 0.000 1.098 210 I CB 1.822 39.786 38.000 -0.060 0.000 1.266 210 I HN -0.032 nan 8.210 nan 0.000 0.434 211 E N 7.110 127.270 120.200 -0.066 0.000 2.238 211 E HA 0.700 5.050 4.350 0.000 0.000 0.267 211 E C -1.414 175.141 176.600 -0.074 0.000 0.887 211 E CA -0.860 55.504 56.400 -0.061 0.000 0.769 211 E CB 2.868 32.538 29.700 -0.051 0.000 1.187 211 E HN 0.246 nan 8.360 nan 0.000 0.416 212 I N 1.573 122.099 120.570 -0.075 0.000 2.689 212 I HA 0.428 4.598 4.170 0.000 0.000 0.299 212 I C -0.573 175.508 176.117 -0.059 0.000 1.059 212 I CA -0.722 60.526 61.300 -0.086 0.000 1.055 212 I CB 2.138 40.054 38.000 -0.139 0.000 1.243 212 I HN 0.673 nan 8.210 nan 0.000 0.425 213 T N 4.083 118.608 114.554 -0.047 0.000 2.928 213 T HA 0.502 4.852 4.350 0.000 0.000 0.296 213 T C -0.555 174.140 174.700 -0.007 0.000 1.000 213 T CA -0.382 61.706 62.100 -0.020 0.000 0.989 213 T CB 2.146 71.008 68.868 -0.011 0.000 1.005 213 T HN 0.196 nan 8.240 nan 0.000 0.442 214 V N 3.394 123.314 119.914 0.011 0.000 2.472 214 V HA 0.679 4.800 4.120 0.000 0.000 0.290 214 V C -0.157 175.982 176.094 0.074 0.000 1.037 214 V CA -0.743 61.581 62.300 0.039 0.000 0.908 214 V CB 1.792 33.639 31.823 0.040 0.000 0.985 214 V HN 0.657 nan 8.190 nan 0.000 0.454 215 V N 6.003 125.988 119.914 0.119 0.000 2.487 215 V HA 0.620 4.740 4.120 0.000 0.000 0.298 215 V C -0.381 175.914 176.094 0.335 0.000 1.028 215 V CA -0.432 61.982 62.300 0.191 0.000 0.860 215 V CB 1.602 33.528 31.823 0.171 0.000 0.991 215 V HN 0.967 nan 8.190 nan 0.000 0.427 216 K N 6.121 126.665 120.400 0.240 0.000 2.340 216 K HA 0.626 4.946 4.320 0.000 0.000 0.244 216 K C -2.753 173.718 176.600 -0.214 0.000 0.973 216 K CA -2.033 54.289 56.287 0.059 0.000 0.828 216 K CB 2.048 34.539 32.500 -0.016 0.000 1.226 216 K HN 0.392 nan 8.250 nan 0.000 0.437 217 P HA -0.085 nan 4.420 nan 0.000 0.269 217 P C -1.157 176.001 177.300 -0.236 0.000 1.211 217 P CA 0.557 63.164 63.100 -0.820 0.000 0.781 217 P CB 0.224 31.437 31.700 -0.811 0.000 0.877 218 D N 0.570 120.915 120.400 -0.092 0.000 2.760 218 D HA -0.142 4.498 4.640 0.000 0.000 0.244 218 D C -0.497 175.818 176.300 0.025 0.000 1.123 218 D CA 1.294 55.281 54.000 -0.021 0.000 0.719 218 D CB -2.323 38.447 40.800 -0.051 0.000 1.045 218 D HN 0.393 nan 8.370 nan 0.000 0.426 219 S N -1.007 114.754 115.700 0.101 0.000 3.631 219 S HA -0.255 4.215 4.470 0.000 0.000 0.366 219 S C 0.028 174.677 174.600 0.081 0.000 0.993 219 S CA 0.887 59.159 58.200 0.120 0.000 1.167 219 S CB -0.530 62.724 63.200 0.089 0.000 0.909 219 S HN 0.584 nan 8.310 nan 0.000 0.478 220 D N 1.203 121.649 120.400 0.075 0.000 2.493 220 D HA 0.541 5.181 4.640 0.000 0.000 0.235 220 D C -0.236 176.110 176.300 0.077 0.000 1.117 220 D CA -0.230 53.802 54.000 0.053 0.000 0.930 220 D CB 0.109 40.921 40.800 0.020 0.000 1.010 220 D HN 0.462 nan 8.370 nan 0.000 0.514 221 I N 2.761 123.373 120.570 0.070 0.000 2.433 221 I HA 0.447 4.618 4.170 0.000 0.000 0.292 221 I C -0.623 175.522 176.117 0.046 0.000 1.001 221 I CA -1.093 60.247 61.300 0.067 0.000 1.119 221 I CB 2.259 40.299 38.000 0.067 0.000 1.289 221 I HN 0.011 nan 8.210 nan 0.000 0.438 222 V N 5.455 125.393 119.914 0.040 0.000 2.932 222 V HA 0.817 4.937 4.120 0.000 0.000 0.307 222 V C -1.158 174.948 176.094 0.019 0.000 1.147 222 V CA -0.285 62.032 62.300 0.029 0.000 0.951 222 V CB 2.115 33.956 31.823 0.030 0.000 1.031 222 V HN 0.793 nan 8.190 nan 0.000 0.426 223 A N 6.199 129.027 122.820 0.013 0.000 2.288 223 A HA 0.822 5.143 4.320 0.000 0.000 0.320 223 A C -0.807 176.778 177.584 0.001 0.000 1.217 223 A CA -0.528 51.510 52.037 0.002 0.000 0.840 223 A CB 0.792 19.792 19.000 0.001 0.000 1.179 223 A HN 0.861 nan 8.150 nan 0.000 0.504 224 L N 1.812 123.030 121.223 -0.009 0.000 2.476 224 L HA 0.331 4.672 4.340 0.000 0.000 0.264 224 L C 1.309 178.180 176.870 0.002 0.000 1.224 224 L CA 0.740 55.579 54.840 -0.001 0.000 0.821 224 L CB 0.478 42.523 42.059 -0.023 0.000 1.101 224 L HN 0.822 nan 8.230 nan 0.000 0.488 225 S N -0.891 114.819 115.700 0.016 0.000 2.690 225 S HA 0.413 4.883 4.470 0.000 0.000 0.291 225 S C 1.092 175.703 174.600 0.018 0.000 1.138 225 S CA -0.301 57.907 58.200 0.015 0.000 1.013 225 S CB 1.342 64.554 63.200 0.019 0.000 1.053 225 S HN 0.502 nan 8.310 nan 0.000 0.539 226 S N 1.569 117.277 115.700 0.013 0.000 2.393 226 S HA -0.254 4.216 4.470 0.000 0.000 0.235 226 S C 1.737 176.355 174.600 0.030 0.000 1.061 226 S CA 2.372 60.581 58.200 0.015 0.000 1.129 226 S CB -0.918 62.288 63.200 0.010 0.000 1.011 226 S HN 0.874 nan 8.310 nan 0.000 0.436 227 E N 1.328 121.547 120.200 0.032 0.000 2.021 227 E HA -0.189 4.161 4.350 0.000 0.000 0.200 227 E C 2.089 178.731 176.600 0.070 0.000 1.015 227 E CA 1.600 58.024 56.400 0.041 0.000 0.824 227 E CB -0.501 29.218 29.700 0.032 0.000 0.762 227 E HN 0.611 nan 8.360 nan 0.000 0.454 228 E N 0.234 120.483 120.200 0.082 0.000 2.136 228 E HA -0.239 4.112 4.350 0.000 0.000 0.202 228 E C 2.204 178.954 176.600 0.249 0.000 1.019 228 E CA 1.436 57.924 56.400 0.146 0.000 0.819 228 E CB -0.367 29.408 29.700 0.124 0.000 0.739 228 E HN 0.328 nan 8.360 nan 0.000 0.458 229 I N 0.868 121.522 120.570 0.140 0.000 2.333 229 I HA -0.194 3.976 4.170 0.000 0.000 0.246 229 I C 2.317 178.524 176.117 0.150 0.000 1.106 229 I CA 0.757 62.127 61.300 0.116 0.000 1.411 229 I CB -0.293 37.712 38.000 0.008 0.000 1.082 229 I HN 0.060 nan 8.210 nan 0.000 0.420 230 N N 1.003 119.759 118.700 0.093 0.000 2.205 230 N HA -0.228 4.512 4.740 0.000 0.000 0.186 230 N C 1.867 177.424 175.510 0.077 0.000 1.015 230 N CA 1.480 54.570 53.050 0.067 0.000 0.862 230 N CB 0.004 38.515 38.487 0.040 0.000 0.986 230 N HN 0.361 nan 8.380 nan 0.000 0.429 231 Q N -1.352 118.505 119.800 0.096 0.000 2.046 231 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 231 Q C 1.576 177.591 176.000 0.025 0.000 0.975 231 Q CA 1.470 57.294 55.803 0.035 0.000 0.836 231 Q CB -0.265 28.470 28.738 -0.006 0.000 0.896 231 Q HN 0.536 nan 8.270 nan 0.000 0.428 232 Y N 0.233 120.535 120.300 0.003 0.000 2.207 232 Y HA -0.245 4.305 4.550 0.000 0.000 0.287 232 Y C 2.354 178.255 175.900 0.002 0.000 1.156 232 Y CA 1.058 59.161 58.100 0.005 0.000 1.182 232 Y CB -0.439 38.024 38.460 0.006 0.000 0.979 232 Y HN -0.075 nan 8.280 nan 0.000 0.521 233 V N -0.890 119.120 119.914 0.159 0.000 2.287 233 V HA -0.333 3.787 4.120 0.000 0.000 0.248 233 V C 2.179 178.302 176.094 0.048 0.000 1.053 233 V CA 2.323 64.671 62.300 0.079 0.000 1.027 233 V CB -1.268 30.585 31.823 0.049 0.000 0.646 233 V HN 0.419 nan 8.190 nan 0.000 0.447 234 T N -0.411 114.164 114.554 0.035 0.000 2.569 234 T HA -0.347 4.003 4.350 0.000 0.000 0.263 234 T C 1.938 176.640 174.700 0.005 0.000 1.074 234 T CA 2.127 64.234 62.100 0.013 0.000 1.176 234 T CB -0.419 68.450 68.868 0.002 0.000 0.863 234 T HN 0.538 nan 8.240 nan 0.000 0.410 235 Q N 0.183 119.975 119.800 -0.013 0.000 2.268 235 Q HA -0.140 4.200 4.340 0.000 0.000 0.210 235 Q C 2.189 178.192 176.000 0.005 0.000 0.988 235 Q CA 1.332 57.121 55.803 -0.023 0.000 0.883 235 Q CB -0.341 28.354 28.738 -0.072 0.000 0.911 235 Q HN 0.598 nan 8.270 nan 0.000 0.430 236 I N 0.028 120.615 120.570 0.028 0.000 2.406 236 I HA -0.178 3.992 4.170 0.000 0.000 0.249 236 I C 1.828 177.965 176.117 0.033 0.000 1.122 236 I CA 0.859 62.185 61.300 0.045 0.000 1.431 236 I CB -0.166 37.873 38.000 0.065 0.000 1.087 236 I HN 0.195 nan 8.210 nan 0.000 0.424 237 E N 0.569 120.784 120.200 0.024 0.000 2.338 237 E HA -0.212 4.138 4.350 0.000 0.000 0.197 237 E C 2.034 178.643 176.600 0.015 0.000 1.007 237 E CA 0.740 57.151 56.400 0.018 0.000 0.849 237 E CB 0.034 29.741 29.700 0.012 0.000 0.774 237 E HN 0.589 nan 8.360 nan 0.000 0.506 238 Q N 0.309 120.116 119.800 0.012 0.000 2.123 238 Q HA -0.108 4.233 4.340 0.000 0.000 0.196 238 Q C 1.920 177.927 176.000 0.012 0.000 0.958 238 Q CA 0.590 56.398 55.803 0.008 0.000 0.841 238 Q CB 0.173 28.913 28.738 0.002 0.000 0.915 238 Q HN 0.193 nan 8.270 nan 0.000 0.455 239 E N 1.521 121.732 120.200 0.018 0.000 2.114 239 E HA -0.229 4.121 4.350 0.000 0.000 0.199 239 E C 1.705 178.320 176.600 0.024 0.000 1.008 239 E CA 1.323 57.737 56.400 0.023 0.000 0.810 239 E CB -0.123 29.598 29.700 0.035 0.000 0.739 239 E HN 0.369 nan 8.360 nan 0.000 0.456 240 K N 0.778 121.194 120.400 0.027 0.000 1.984 240 K HA -0.109 4.211 4.320 0.000 0.000 0.209 240 K C 2.423 179.034 176.600 0.018 0.000 1.046 240 K CA 1.152 57.454 56.287 0.026 0.000 0.934 240 K CB -0.222 32.294 32.500 0.027 0.000 0.717 240 K HN 0.094 nan 8.250 nan 0.000 0.438 241 Q N 1.180 120.989 119.800 0.014 0.000 2.152 241 Q HA -0.172 4.168 4.340 0.000 0.000 0.206 241 Q C 0.414 176.419 176.000 0.009 0.000 0.985 241 Q CA 1.251 57.060 55.803 0.010 0.000 0.863 241 Q CB -0.094 28.649 28.738 0.008 0.000 0.904 241 Q HN 0.343 nan 8.270 nan 0.000 0.422 242 E N 1.158 121.363 120.200 0.009 0.000 2.975 242 E HA 0.004 4.354 4.350 0.000 0.000 0.301 242 E C -0.185 176.420 176.600 0.009 0.000 1.554 242 E CA -0.033 56.371 56.400 0.007 0.000 1.716 242 E CB -0.102 29.602 29.700 0.007 0.000 1.365 242 E HN 0.176 nan 8.360 nan 0.000 0.469 243 Q N 0.000 119.806 119.800 0.009 0.000 2.315 243 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 243 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 243 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481