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 3bdm_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 0.000 174.944 174.900 0.073 0.000 0.946 7 G CA 0.000 45.128 45.100 0.047 0.000 0.502 8 Y N 3.834 124.117 120.300 -0.028 0.000 2.465 8 Y HA 0.440 4.990 4.550 0.000 0.000 0.331 8 Y C 0.293 176.168 175.900 -0.041 0.000 1.102 8 Y CA 0.154 58.235 58.100 -0.031 0.000 1.358 8 Y CB 1.018 39.459 38.460 -0.032 0.000 1.213 8 Y HN 0.404 nan 8.280 nan 0.000 0.525 9 D N 4.512 124.585 120.400 -0.546 0.000 2.712 9 D HA 0.051 4.691 4.640 0.000 0.000 0.300 9 D C -0.157 175.837 176.300 -0.510 0.000 1.521 9 D CA -0.375 53.365 54.000 -0.433 0.000 0.790 9 D CB -0.130 40.540 40.800 -0.217 0.000 1.155 9 D HN 0.350 nan 8.370 nan 0.000 0.456 10 R N 1.089 121.061 120.500 -0.880 0.000 2.538 10 R HA 0.299 4.639 4.340 0.000 0.000 0.282 10 R C -0.107 176.010 176.300 -0.305 0.000 1.009 10 R CA 0.153 55.945 56.100 -0.514 0.000 1.063 10 R CB 0.731 30.744 30.300 -0.478 0.000 0.945 10 R HN 0.266 nan 8.270 nan 0.000 0.414 11 A N 6.358 129.070 122.820 -0.179 0.000 2.457 11 A HA 0.138 4.458 4.320 0.000 0.000 0.298 11 A C 1.366 178.896 177.584 -0.091 0.000 1.288 11 A CA -0.186 51.774 52.037 -0.129 0.000 0.956 11 A CB -0.043 18.898 19.000 -0.098 0.000 1.135 11 A HN 0.830 nan 8.150 nan 0.000 0.535 12 L N 1.708 122.882 121.223 -0.081 0.000 2.307 12 L HA 0.015 4.355 4.340 0.000 0.000 0.211 12 L C 1.639 178.476 176.870 -0.056 0.000 1.099 12 L CA 0.490 55.307 54.840 -0.038 0.000 0.816 12 L CB -0.214 41.842 42.059 -0.004 0.000 0.952 12 L HN 0.652 nan 8.230 nan 0.000 0.455 13 S N -0.474 115.170 115.700 -0.094 0.000 3.884 13 S HA 0.033 4.503 4.470 0.000 0.000 0.212 13 S C 0.053 174.533 174.600 -0.200 0.000 1.037 13 S CA -0.308 57.811 58.200 -0.135 0.000 1.611 13 S CB 0.017 63.135 63.200 -0.137 0.000 0.898 13 S HN 0.375 nan 8.310 nan 0.000 0.672 14 D N 1.395 121.848 120.400 0.088 0.000 2.901 14 D HA -0.012 4.628 4.640 0.000 0.000 0.225 14 D C -0.715 175.753 176.300 0.280 0.000 1.191 14 D CA 0.697 54.703 54.000 0.010 0.000 1.262 14 D CB -1.337 39.430 40.800 -0.054 0.000 1.198 14 D HN 0.102 nan 8.370 nan 0.000 0.445 15 F N -0.313 119.614 119.950 -0.039 0.000 2.619 15 F HA 0.396 4.923 4.527 0.000 0.000 0.308 15 F C 0.224 176.004 175.800 -0.034 0.000 1.097 15 F CA -1.271 56.696 58.000 -0.057 0.000 0.953 15 F CB 1.734 40.706 39.000 -0.046 0.000 1.287 15 F HN -0.047 nan 8.300 nan 0.000 0.446 16 S N 0.440 116.238 115.700 0.162 0.000 2.704 16 S HA 0.580 5.050 4.470 0.000 0.000 0.305 16 S C -2.462 172.180 174.600 0.071 0.000 1.107 16 S CA -1.695 56.584 58.200 0.132 0.000 0.993 16 S CB 1.879 65.192 63.200 0.189 0.000 1.110 16 S HN 0.349 nan 8.310 nan 0.000 0.534 17 P HA -0.129 nan 4.420 nan 0.000 0.228 17 P C 0.728 177.996 177.300 -0.054 0.000 1.143 17 P CA 0.815 63.920 63.100 0.008 0.000 0.771 17 P CB -0.318 31.398 31.700 0.027 0.000 0.764 18 E N 0.560 120.705 120.200 -0.091 0.000 2.518 18 E HA -0.275 4.075 4.350 0.000 0.000 0.245 18 E C 1.016 177.496 176.600 -0.201 0.000 1.261 18 E CA 0.564 56.900 56.400 -0.106 0.000 0.993 18 E CB -1.483 28.168 29.700 -0.082 0.000 0.923 18 E HN 0.348 nan 8.360 nan 0.000 0.621 19 G N 0.814 109.522 108.800 -0.154 0.000 2.422 19 G HA2 -0.313 3.647 3.960 0.000 0.000 0.301 19 G HA3 -0.313 3.647 3.960 0.000 0.000 0.301 19 G C -0.347 174.657 174.900 0.173 0.000 0.981 19 G CA 1.079 46.150 45.100 -0.048 0.000 0.994 19 G HN 0.681 nan 8.290 nan 0.000 0.514 20 H N -1.313 117.707 119.070 -0.084 0.000 2.622 20 H HA 0.482 5.038 4.556 0.000 0.000 0.363 20 H C -0.104 174.981 175.328 -0.405 0.000 1.151 20 H CA -1.434 54.439 56.048 -0.292 0.000 1.184 20 H CB 1.632 31.013 29.762 -0.635 0.000 1.643 20 H HN 0.029 nan 8.280 nan 0.000 0.531 21 I N 3.909 124.322 120.570 -0.260 0.000 2.310 21 I HA -0.032 4.138 4.170 0.000 0.000 0.287 21 I C 0.275 176.184 176.117 -0.347 0.000 1.073 21 I CA 0.022 61.130 61.300 -0.320 0.000 1.216 21 I CB -0.495 37.328 38.000 -0.294 0.000 1.415 21 I HN 0.645 nan 8.210 nan 0.000 0.480 22 F N 2.835 122.658 119.950 -0.211 0.000 2.126 22 F HA -0.198 4.329 4.527 0.000 0.000 0.299 22 F C 2.411 177.801 175.800 -0.683 0.000 1.096 22 F CA 1.403 59.106 58.000 -0.495 0.000 1.255 22 F CB -0.307 38.349 39.000 -0.575 0.000 0.997 22 F HN 0.454 nan 8.300 nan 0.000 0.479 23 Q N 0.078 119.734 119.800 -0.239 0.000 2.181 23 Q HA -0.137 4.204 4.340 0.000 0.000 0.205 23 Q C 2.548 178.510 176.000 -0.063 0.000 0.980 23 Q CA 1.253 56.971 55.803 -0.141 0.000 0.862 23 Q CB -0.746 27.956 28.738 -0.059 0.000 0.905 23 Q HN 0.321 nan 8.270 nan 0.000 0.429 24 V N 0.296 120.157 119.914 -0.089 0.000 2.453 24 V HA -0.189 3.932 4.120 0.000 0.000 0.247 24 V C 2.086 178.181 176.094 0.002 0.000 1.048 24 V CA 1.551 63.829 62.300 -0.037 0.000 1.049 24 V CB -0.357 31.426 31.823 -0.067 0.000 0.672 24 V HN 0.287 nan 8.190 nan 0.000 0.457 25 E N -0.592 119.592 120.200 -0.027 0.000 2.077 25 E HA -0.191 4.159 4.350 0.000 0.000 0.193 25 E C 2.177 178.932 176.600 0.258 0.000 0.989 25 E CA 1.385 57.830 56.400 0.075 0.000 0.800 25 E CB -0.140 29.610 29.700 0.083 0.000 0.746 25 E HN 0.629 nan 8.360 nan 0.000 0.452 26 Y N -0.163 120.195 120.300 0.096 0.000 2.421 26 Y HA -0.022 4.528 4.550 0.000 0.000 0.292 26 Y C 2.095 178.024 175.900 0.048 0.000 1.136 26 Y CA 0.642 58.786 58.100 0.072 0.000 1.255 26 Y CB -1.042 37.462 38.460 0.073 0.000 0.991 26 Y HN 0.085 nan 8.280 nan 0.000 0.552 27 A N -0.084 122.856 122.820 0.200 0.000 1.930 27 A HA -0.110 4.210 4.320 0.000 0.000 0.217 27 A C 2.408 180.054 177.584 0.103 0.000 1.175 27 A CA 1.018 53.128 52.037 0.123 0.000 0.627 27 A CB -0.982 18.072 19.000 0.089 0.000 0.815 27 A HN 0.424 nan 8.150 nan 0.000 0.443 28 L N -0.473 120.811 121.223 0.101 0.000 2.083 28 L HA -0.168 4.172 4.340 0.000 0.000 0.209 28 L C 2.557 179.471 176.870 0.073 0.000 1.083 28 L CA 1.186 56.072 54.840 0.076 0.000 0.752 28 L CB -0.354 41.744 42.059 0.066 0.000 0.899 28 L HN 0.365 nan 8.230 nan 0.000 0.433 29 E N -0.055 120.202 120.200 0.095 0.000 2.160 29 E HA -0.216 4.134 4.350 0.000 0.000 0.195 29 E C 2.175 178.800 176.600 0.042 0.000 0.991 29 E CA 1.304 57.741 56.400 0.061 0.000 0.810 29 E CB -0.218 29.511 29.700 0.048 0.000 0.742 29 E HN 0.500 nan 8.360 nan 0.000 0.466 30 A N 0.798 123.652 122.820 0.056 0.000 2.015 30 A HA -0.088 4.232 4.320 0.000 0.000 0.219 30 A C 2.547 180.160 177.584 0.049 0.000 1.163 30 A CA 1.049 53.115 52.037 0.048 0.000 0.646 30 A CB -0.334 18.701 19.000 0.058 0.000 0.806 30 A HN 0.134 nan 8.150 nan 0.000 0.448 31 V N 0.223 120.168 119.914 0.052 0.000 2.323 31 V HA -0.230 3.890 4.120 0.000 0.000 0.244 31 V C 2.304 178.413 176.094 0.025 0.000 1.041 31 V CA 2.113 64.442 62.300 0.047 0.000 1.025 31 V CB -0.682 31.166 31.823 0.041 0.000 0.656 31 V HN 0.526 nan 8.190 nan 0.000 0.451 32 K N 0.152 120.563 120.400 0.020 0.000 2.152 32 K HA -0.228 4.092 4.320 0.000 0.000 0.206 32 K C 2.334 178.935 176.600 0.001 0.000 1.048 32 K CA 1.589 57.880 56.287 0.006 0.000 0.933 32 K CB -0.239 32.267 32.500 0.011 0.000 0.721 32 K HN 0.354 nan 8.250 nan 0.000 0.447 33 R N 1.299 121.804 120.500 0.008 0.000 2.153 33 R HA -0.022 4.318 4.340 0.000 0.000 0.218 33 R C 0.921 177.223 176.300 0.003 0.000 1.072 33 R CA 0.545 56.647 56.100 0.003 0.000 0.990 33 R CB -0.111 30.192 30.300 0.006 0.000 0.889 33 R HN 0.124 nan 8.270 nan 0.000 0.452 34 G N 0.622 109.430 108.800 0.013 0.000 2.664 34 G HA2 0.029 3.989 3.960 0.000 0.000 0.242 34 G HA3 0.029 3.989 3.960 0.000 0.000 0.242 34 G C -0.103 174.782 174.900 -0.025 0.000 1.225 34 G CA 0.061 45.168 45.100 0.012 0.000 0.849 34 G HN 0.421 nan 8.290 nan 0.000 0.581 35 T N -2.544 111.980 114.554 -0.050 0.000 2.724 35 T HA 0.120 4.470 4.350 0.000 0.000 0.324 35 T C 0.712 175.352 174.700 -0.100 0.000 1.071 35 T CA -0.266 61.786 62.100 -0.079 0.000 1.061 35 T CB 0.526 69.331 68.868 -0.105 0.000 0.990 35 T HN 0.695 nan 8.240 nan 0.000 0.543 36 C N 1.802 121.041 119.300 -0.101 0.000 2.459 36 C HA 0.794 5.254 4.460 0.000 0.000 0.374 36 C C 0.405 175.314 174.990 -0.136 0.000 1.241 36 C CA 0.234 59.188 59.018 -0.107 0.000 2.352 36 C CB -0.819 26.866 27.740 -0.092 0.000 2.490 36 C HN 1.218 nan 8.230 nan 0.000 0.583 37 A N 4.009 126.747 122.820 -0.137 0.000 2.486 37 A HA 0.791 5.111 4.320 0.000 0.000 0.300 37 A C -1.128 176.376 177.584 -0.134 0.000 1.048 37 A CA -0.416 51.531 52.037 -0.150 0.000 0.696 37 A CB 1.581 20.475 19.000 -0.176 0.000 1.278 37 A HN 1.627 nan 8.150 nan 0.000 0.405 38 V N 0.507 120.348 119.914 -0.122 0.000 3.049 38 V HA 0.933 5.053 4.120 0.000 0.000 0.309 38 V C -0.242 175.795 176.094 -0.094 0.000 1.148 38 V CA 0.445 62.679 62.300 -0.110 0.000 0.990 38 V CB 2.378 34.148 31.823 -0.089 0.000 1.039 38 V HN 1.873 nan 8.190 nan 0.000 0.430 39 G N 3.317 112.062 108.800 -0.092 0.000 2.719 39 G HA2 0.668 4.628 3.960 0.000 0.000 0.298 39 G HA3 0.668 4.628 3.960 0.000 0.000 0.298 39 G C -1.346 173.520 174.900 -0.058 0.000 1.433 39 G CA 0.003 45.061 45.100 -0.070 0.000 1.034 39 G HN 1.605 nan 8.290 nan 0.000 0.517 40 V N -0.292 119.611 119.914 -0.019 0.000 2.577 40 V HA 0.798 4.918 4.120 0.000 0.000 0.303 40 V C -0.452 175.680 176.094 0.064 0.000 1.042 40 V CA -1.365 60.941 62.300 0.010 0.000 0.872 40 V CB 1.623 33.512 31.823 0.109 0.000 0.998 40 V HN 0.886 nan 8.190 nan 0.000 0.423 41 K N 3.894 124.338 120.400 0.074 0.000 2.183 41 K HA 0.780 5.100 4.320 0.000 0.000 0.274 41 K C 0.465 177.202 176.600 0.228 0.000 1.009 41 K CA -0.117 56.234 56.287 0.106 0.000 0.888 41 K CB 1.882 34.405 32.500 0.038 0.000 1.078 41 K HN 0.900 nan 8.250 nan 0.000 0.459 42 G N 1.675 110.581 108.800 0.178 0.000 2.783 42 G HA2 0.022 3.982 3.960 0.000 0.000 0.182 42 G HA3 0.022 3.982 3.960 0.000 0.000 0.182 42 G C 0.148 175.134 174.900 0.144 0.000 1.516 42 G CA -0.439 44.758 45.100 0.161 0.000 1.079 42 G HN 0.673 nan 8.290 nan 0.000 0.573 43 K N 0.217 120.687 120.400 0.116 0.000 2.355 43 K HA 0.065 4.385 4.320 0.000 0.000 0.198 43 K C 0.405 177.084 176.600 0.132 0.000 1.039 43 K CA 0.435 56.784 56.287 0.104 0.000 1.075 43 K CB 0.109 32.644 32.500 0.059 0.000 0.870 43 K HN 0.593 nan 8.250 nan 0.000 0.540 44 N N -0.218 118.582 118.700 0.167 0.000 2.127 44 N HA 0.024 4.764 4.740 0.000 0.000 0.229 44 N C -0.319 175.358 175.510 0.279 0.000 1.374 44 N CA -0.212 52.937 53.050 0.165 0.000 0.763 44 N CB -0.595 37.929 38.487 0.062 0.000 1.269 44 N HN 0.188 nan 8.380 nan 0.000 0.516 45 C N -1.804 117.732 119.300 0.392 0.000 3.259 45 C HA 0.868 5.328 4.460 0.000 0.000 0.344 45 C C -1.414 173.718 174.990 0.237 0.000 1.401 45 C CA -0.687 58.600 59.018 0.448 0.000 1.219 45 C CB 1.422 29.307 27.740 0.242 0.000 1.521 45 C HN -0.061 nan 8.230 nan 0.000 0.455 46 V N 0.665 120.662 119.914 0.138 0.000 2.841 46 V HA 0.815 4.936 4.120 0.000 0.000 0.310 46 V C -0.640 175.475 176.094 0.034 0.000 1.090 46 V CA -0.421 61.892 62.300 0.022 0.000 0.930 46 V CB 1.630 33.389 31.823 -0.107 0.000 1.014 46 V HN 0.978 nan 8.190 nan 0.000 0.425 47 V N 4.699 124.624 119.914 0.018 0.000 2.656 47 V HA 0.593 4.713 4.120 0.000 0.000 0.307 47 V C -0.615 175.464 176.094 -0.026 0.000 1.051 47 V CA -0.569 61.730 62.300 -0.001 0.000 0.893 47 V CB 2.007 33.828 31.823 -0.003 0.000 0.999 47 V HN 0.669 nan 8.190 nan 0.000 0.426 48 L N 3.435 124.634 121.223 -0.041 0.000 2.362 48 L HA 0.894 5.235 4.340 0.000 0.000 0.275 48 L C 0.357 177.182 176.870 -0.074 0.000 0.998 48 L CA -0.359 54.446 54.840 -0.059 0.000 0.820 48 L CB 2.114 44.139 42.059 -0.056 0.000 1.270 48 L HN 0.817 nan 8.230 nan 0.000 0.415 49 G N 1.695 110.443 108.800 -0.086 0.000 2.591 49 G HA2 0.648 4.609 3.960 0.000 0.000 0.306 49 G HA3 0.648 4.609 3.960 0.000 0.000 0.306 49 G C -1.408 173.425 174.900 -0.113 0.000 1.334 49 G CA -0.269 44.772 45.100 -0.097 0.000 0.981 49 G HN 0.615 nan 8.290 nan 0.000 0.491 50 C N 0.903 120.132 119.300 -0.118 0.000 2.797 50 C HA 0.692 5.153 4.460 0.000 0.000 0.306 50 C C 0.142 175.060 174.990 -0.120 0.000 1.207 50 C CA -0.958 57.976 59.018 -0.139 0.000 1.507 50 C CB 1.553 29.186 27.740 -0.178 0.000 2.028 50 C HN 0.978 nan 8.230 nan 0.000 0.475 51 E N 1.426 121.555 120.200 -0.119 0.000 2.280 51 E HA 0.692 5.042 4.350 0.000 0.000 0.264 51 E C -0.906 175.638 176.600 -0.093 0.000 1.064 51 E CA -0.652 55.691 56.400 -0.096 0.000 0.900 51 E CB 0.942 30.590 29.700 -0.087 0.000 1.123 51 E HN 0.581 nan 8.360 nan 0.000 0.418 52 R N 1.474 121.932 120.500 -0.071 0.000 2.480 52 R HA 0.352 4.693 4.340 0.000 0.000 0.306 52 R C -0.117 176.155 176.300 -0.046 0.000 0.958 52 R CA -0.880 55.184 56.100 -0.060 0.000 0.861 52 R CB 1.783 32.054 30.300 -0.049 0.000 1.171 52 R HN 0.451 nan 8.270 nan 0.000 0.445 53 R N 0.470 120.946 120.500 -0.040 0.000 2.924 53 R HA -0.018 4.322 4.340 0.000 0.000 0.272 53 R C 0.161 176.447 176.300 -0.024 0.000 1.012 53 R CA 0.673 56.755 56.100 -0.030 0.000 1.171 53 R CB 0.438 30.725 30.300 -0.021 0.000 1.086 53 R HN 0.539 nan 8.270 nan 0.000 0.489 54 S N -0.938 114.750 115.700 -0.020 0.000 2.893 54 S HA 0.036 4.506 4.470 0.000 0.000 0.258 54 S C 0.842 175.435 174.600 -0.012 0.000 1.034 54 S CA -0.274 57.916 58.200 -0.016 0.000 1.167 54 S CB 0.805 63.995 63.200 -0.017 0.000 1.137 54 S HN 0.667 nan 8.310 nan 0.000 0.650 55 T N 2.420 116.967 114.554 -0.011 0.000 2.869 55 T HA 0.010 4.361 4.350 0.000 0.000 0.270 55 T C 0.184 174.880 174.700 -0.007 0.000 1.082 55 T CA 1.155 63.249 62.100 -0.009 0.000 1.123 55 T CB -0.038 68.826 68.868 -0.007 0.000 0.856 55 T HN 0.140 nan 8.240 nan 0.000 0.499 56 L N 0.306 121.525 121.223 -0.007 0.000 2.505 56 L HA 0.571 4.911 4.340 0.000 0.000 0.259 56 L C -0.758 176.108 176.870 -0.006 0.000 0.952 56 L CA -0.863 53.973 54.840 -0.006 0.000 0.840 56 L CB 2.246 44.302 42.059 -0.004 0.000 1.358 56 L HN -0.193 nan 8.230 nan 0.000 0.409 57 K N 3.391 123.787 120.400 -0.006 0.000 2.652 57 K HA 0.575 4.895 4.320 0.000 0.000 0.249 57 K C -1.115 175.482 176.600 -0.005 0.000 0.986 57 K CA -0.301 55.983 56.287 -0.006 0.000 0.867 57 K CB 1.567 34.062 32.500 -0.007 0.000 1.201 57 K HN 0.481 nan 8.250 nan 0.000 0.450 58 L N 2.849 124.070 121.223 -0.004 0.000 4.886 58 L HA 0.059 4.399 4.340 0.000 0.000 0.518 58 L C -0.662 176.207 176.870 -0.002 0.000 0.845 58 L CA 0.318 55.156 54.840 -0.003 0.000 2.020 58 L CB -0.226 41.831 42.059 -0.002 0.000 1.591 58 L HN 0.626 nan 8.230 nan 0.000 0.535 59 Q N -0.077 119.721 119.800 -0.002 0.000 2.382 59 Q HA 0.298 4.638 4.340 0.000 0.000 0.229 59 Q C -0.370 175.630 176.000 -0.001 0.000 1.006 59 Q CA -0.058 55.744 55.803 -0.002 0.000 0.916 59 Q CB 1.004 29.740 28.738 -0.003 0.000 1.235 59 Q HN 0.088 nan 8.270 nan 0.000 0.512 60 D N 1.067 121.467 120.400 0.000 0.000 2.477 60 D HA 0.040 4.680 4.640 0.000 0.000 0.239 60 D C -0.151 176.150 176.300 0.001 0.000 1.102 60 D CA -0.409 53.592 54.000 0.001 0.000 0.901 60 D CB 0.504 41.306 40.800 0.002 0.000 1.026 60 D HN 0.538 nan 8.370 nan 0.000 0.515 61 T N 2.157 116.710 114.554 -0.001 0.000 4.287 61 T HA -0.073 4.277 4.350 0.000 0.000 0.253 61 T C 2.205 176.905 174.700 -0.000 0.000 0.904 61 T CA 0.148 62.247 62.100 -0.003 0.000 1.004 61 T CB -1.503 67.362 68.868 -0.006 0.000 1.271 61 T HN 0.599 nan 8.240 nan 0.000 0.681 62 I N -1.355 119.218 120.570 0.005 0.000 2.811 62 I HA -0.332 3.839 4.170 0.000 0.000 0.229 62 I C 0.936 177.059 176.117 0.009 0.000 0.854 62 I CA 1.624 62.929 61.300 0.007 0.000 1.230 62 I CB -2.811 35.193 38.000 0.007 0.000 0.953 62 I HN 0.294 nan 8.210 nan 0.000 0.389 63 T N 5.375 119.934 114.554 0.008 0.000 2.777 63 T HA 0.044 4.395 4.350 0.000 0.000 0.273 63 T C -1.799 172.910 174.700 0.015 0.000 1.016 63 T CA -0.203 61.904 62.100 0.011 0.000 1.156 63 T CB -0.358 68.515 68.868 0.007 0.000 1.019 63 T HN 0.478 nan 8.240 nan 0.000 0.503 64 P HA 0.069 nan 4.420 nan 0.000 0.262 64 P C -0.009 177.311 177.300 0.034 0.000 1.182 64 P CA -0.268 62.853 63.100 0.035 0.000 0.761 64 P CB 0.446 32.177 31.700 0.051 0.000 0.795 65 S N 2.242 117.958 115.700 0.027 0.000 2.632 65 S HA 0.256 4.726 4.470 0.000 0.000 0.267 65 S C 1.097 175.705 174.600 0.013 0.000 1.276 65 S CA -0.490 57.713 58.200 0.006 0.000 0.998 65 S CB 1.413 64.611 63.200 -0.003 0.000 0.953 65 S HN 0.273 nan 8.310 nan 0.000 0.547 66 K N 0.176 120.544 120.400 -0.054 0.000 2.305 66 K HA 0.258 4.578 4.320 0.000 0.000 0.199 66 K C -0.230 176.319 176.600 -0.084 0.000 1.047 66 K CA 0.352 56.553 56.287 -0.143 0.000 0.976 66 K CB -0.058 32.266 32.500 -0.292 0.000 0.765 66 K HN 0.543 nan 8.250 nan 0.000 0.474 67 V N 1.338 121.228 119.914 -0.041 0.000 2.370 67 V HA 0.288 4.408 4.120 0.000 0.000 0.279 67 V C -0.445 175.661 176.094 0.019 0.000 1.029 67 V CA -0.649 61.642 62.300 -0.015 0.000 0.870 67 V CB 1.481 33.284 31.823 -0.033 0.000 0.984 67 V HN 0.040 nan 8.190 nan 0.000 0.451 68 S N 4.211 119.935 115.700 0.040 0.000 2.621 68 S HA 0.577 5.047 4.470 0.000 0.000 0.302 68 S C -0.454 174.153 174.600 0.012 0.000 1.093 68 S CA -0.983 57.238 58.200 0.034 0.000 1.017 68 S CB 1.619 64.849 63.200 0.051 0.000 1.077 68 S HN 0.640 nan 8.310 nan 0.000 0.517 69 K N 1.725 122.129 120.400 0.008 0.000 2.240 69 K HA 0.361 4.681 4.320 0.000 0.000 0.271 69 K C 0.240 176.833 176.600 -0.013 0.000 1.018 69 K CA -0.601 55.683 56.287 -0.004 0.000 0.874 69 K CB 0.814 33.319 32.500 0.009 0.000 1.098 69 K HN 0.347 nan 8.250 nan 0.000 0.458 70 I N 0.919 121.466 120.570 -0.038 0.000 2.400 70 I HA -0.039 4.131 4.170 0.000 0.000 0.248 70 I C 0.898 176.995 176.117 -0.033 0.000 1.109 70 I CA 1.277 62.551 61.300 -0.043 0.000 1.425 70 I CB -0.521 37.436 38.000 -0.071 0.000 1.094 70 I HN 0.689 nan 8.210 nan 0.000 0.425 71 D N -1.218 119.151 120.400 -0.052 0.000 2.837 71 D HA 0.195 4.835 4.640 0.000 0.000 0.294 71 D C 0.938 177.269 176.300 0.052 0.000 1.158 71 D CA 0.394 54.405 54.000 0.018 0.000 1.073 71 D CB 1.318 42.160 40.800 0.069 0.000 1.419 71 D HN -0.065 nan 8.370 nan 0.000 0.584 72 S N -0.855 114.942 115.700 0.162 0.000 2.522 72 S HA -0.105 4.365 4.470 0.000 0.000 0.227 72 S C 1.283 176.004 174.600 0.202 0.000 0.986 72 S CA 0.926 59.216 58.200 0.151 0.000 0.929 72 S CB -0.477 62.802 63.200 0.132 0.000 0.769 72 S HN 0.605 nan 8.310 nan 0.000 0.529 73 H N -0.344 118.761 119.070 0.059 0.000 2.893 73 H HA 0.533 5.089 4.556 0.000 0.000 0.270 73 H C -0.312 175.068 175.328 0.087 0.000 1.095 73 H CA -0.326 55.777 56.048 0.093 0.000 1.186 73 H CB -0.229 29.595 29.762 0.103 0.000 1.562 73 H HN 0.283 nan 8.280 nan 0.000 0.536 74 V N 2.180 121.908 119.914 -0.309 0.000 2.709 74 V HA 0.467 4.587 4.120 0.000 0.000 0.308 74 V C 0.085 176.108 176.094 -0.119 0.000 1.062 74 V CA -0.923 61.222 62.300 -0.258 0.000 0.901 74 V CB 2.089 33.671 31.823 -0.403 0.000 1.003 74 V HN 0.254 nan 8.190 nan 0.000 0.425 75 V N 2.430 122.303 119.914 -0.069 0.000 3.046 75 V HA 0.892 5.012 4.120 0.000 0.000 0.316 75 V C -0.924 175.153 176.094 -0.027 0.000 1.104 75 V CA -1.052 61.227 62.300 -0.035 0.000 1.006 75 V CB 2.182 33.995 31.823 -0.017 0.000 1.058 75 V HN 0.834 nan 8.190 nan 0.000 0.440 76 L N 2.398 123.618 121.223 -0.006 0.000 2.516 76 L HA 0.801 5.141 4.340 0.000 0.000 0.267 76 L C -0.251 176.650 176.870 0.052 0.000 0.957 76 L CA 0.062 54.909 54.840 0.013 0.000 0.860 76 L CB 2.079 44.141 42.059 0.005 0.000 1.265 76 L HN 1.148 nan 8.230 nan 0.000 0.403 77 S N 2.919 118.640 115.700 0.036 0.000 2.648 77 S HA 0.901 5.371 4.470 0.000 0.000 0.305 77 S C -0.651 173.996 174.600 0.079 0.000 1.094 77 S CA -0.591 57.614 58.200 0.008 0.000 0.983 77 S CB 1.982 65.125 63.200 -0.095 0.000 1.101 77 S HN 0.675 nan 8.310 nan 0.000 0.514 78 F N -1.934 117.979 119.950 -0.061 0.000 2.745 78 F HA 0.881 5.408 4.527 0.000 0.000 0.316 78 F C -1.073 174.694 175.800 -0.056 0.000 1.155 78 F CA -0.932 57.030 58.000 -0.063 0.000 0.937 78 F CB 1.278 40.241 39.000 -0.062 0.000 1.361 78 F HN 0.558 nan 8.300 nan 0.000 0.472 79 S N 0.277 116.083 115.700 0.177 0.000 2.619 79 S HA 0.836 5.306 4.470 0.000 0.000 0.280 79 S C -0.238 174.503 174.600 0.234 0.000 1.150 79 S CA -0.071 58.180 58.200 0.085 0.000 0.978 79 S CB 1.155 64.344 63.200 -0.018 0.000 1.041 79 S HN 1.655 nan 8.310 nan 0.000 0.485 80 G N 2.002 110.949 108.800 0.246 0.000 2.288 80 G HA2 0.092 4.052 3.960 0.000 0.000 0.227 80 G HA3 0.092 4.052 3.960 0.000 0.000 0.227 80 G C -1.798 173.218 174.900 0.194 0.000 1.339 80 G CA -1.071 44.136 45.100 0.180 0.000 1.057 80 G HN 0.673 nan 8.290 nan 0.000 0.470 81 L N 1.591 122.880 121.223 0.110 0.000 2.410 81 L HA 0.256 4.597 4.340 0.000 0.000 0.273 81 L C 1.615 178.502 176.870 0.029 0.000 1.152 81 L CA -0.253 54.629 54.840 0.071 0.000 0.855 81 L CB 0.615 42.693 42.059 0.031 0.000 1.129 81 L HN 0.693 nan 8.230 nan 0.000 0.463 82 N N 2.278 121.025 118.700 0.078 0.000 2.062 82 N HA -0.172 4.568 4.740 0.000 0.000 0.191 82 N C 1.900 177.343 175.510 -0.112 0.000 1.042 82 N CA 1.168 54.237 53.050 0.032 0.000 0.845 82 N CB -0.017 38.551 38.487 0.137 0.000 1.024 82 N HN 0.842 nan 8.380 nan 0.000 0.424 83 A N 1.918 124.713 122.820 -0.042 0.000 1.896 83 A HA -0.270 4.050 4.320 0.000 0.000 0.220 83 A C 1.658 179.199 177.584 -0.071 0.000 1.206 83 A CA 2.211 54.221 52.037 -0.044 0.000 0.647 83 A CB -0.788 18.202 19.000 -0.017 0.000 0.828 83 A HN 0.217 nan 8.150 nan 0.000 0.455 84 D N -0.271 120.094 120.400 -0.059 0.000 2.221 84 D HA -0.131 4.509 4.640 0.000 0.000 0.204 84 D C 2.416 178.647 176.300 -0.115 0.000 0.982 84 D CA 1.633 55.638 54.000 0.010 0.000 0.857 84 D CB -0.328 40.527 40.800 0.092 0.000 0.934 84 D HN 0.649 nan 8.370 nan 0.000 0.475 85 S N 0.336 115.804 115.700 -0.387 0.000 2.368 85 S HA -0.127 4.343 4.470 0.000 0.000 0.224 85 S C 1.928 176.303 174.600 -0.374 0.000 1.029 85 S CA 0.447 58.264 58.200 -0.638 0.000 0.988 85 S CB -0.196 62.048 63.200 -1.593 0.000 0.838 85 S HN 0.163 nan 8.310 nan 0.000 0.462 86 R N 0.571 120.921 120.500 -0.250 0.000 2.096 86 R HA -0.065 4.275 4.340 0.000 0.000 0.240 86 R C 2.149 178.392 176.300 -0.094 0.000 1.139 86 R CA 1.655 57.678 56.100 -0.129 0.000 0.952 86 R CB -0.823 29.435 30.300 -0.070 0.000 0.854 86 R HN 0.399 nan 8.270 nan 0.000 0.436 87 I N 1.217 121.748 120.570 -0.064 0.000 2.163 87 I HA -0.251 3.919 4.170 0.000 0.000 0.243 87 I C 2.418 178.470 176.117 -0.109 0.000 1.085 87 I CA 1.230 62.521 61.300 -0.016 0.000 1.347 87 I CB -1.043 37.031 38.000 0.123 0.000 1.044 87 I HN 0.166 nan 8.210 nan 0.000 0.408 88 L N -0.356 120.710 121.223 -0.261 0.000 2.056 88 L HA -0.200 4.140 4.340 0.000 0.000 0.207 88 L C 2.563 179.314 176.870 -0.199 0.000 1.078 88 L CA 1.331 55.946 54.840 -0.376 0.000 0.749 88 L CB -0.389 41.337 42.059 -0.555 0.000 0.901 88 L HN 0.168 nan 8.230 nan 0.000 0.433 89 I N -0.255 120.218 120.570 -0.161 0.000 2.127 89 I HA -0.314 3.857 4.170 0.000 0.000 0.241 89 I C 2.608 178.698 176.117 -0.045 0.000 1.075 89 I CA 1.330 62.577 61.300 -0.088 0.000 1.334 89 I CB -0.281 37.676 38.000 -0.072 0.000 1.040 89 I HN 0.260 nan 8.210 nan 0.000 0.405 90 E N 1.712 121.889 120.200 -0.039 0.000 2.049 90 E HA -0.248 4.102 4.350 0.000 0.000 0.198 90 E C 2.079 178.688 176.600 0.015 0.000 1.007 90 E CA 1.767 58.162 56.400 -0.008 0.000 0.809 90 E CB -0.102 29.596 29.700 -0.002 0.000 0.749 90 E HN 0.261 nan 8.360 nan 0.000 0.450 91 K N -0.287 120.130 120.400 0.028 0.000 2.063 91 K HA -0.140 4.180 4.320 0.000 0.000 0.208 91 K C 2.174 178.879 176.600 0.176 0.000 1.048 91 K CA 1.279 57.632 56.287 0.111 0.000 0.928 91 K CB -0.291 32.274 32.500 0.108 0.000 0.713 91 K HN 0.230 nan 8.250 nan 0.000 0.442 92 A N 1.501 124.408 122.820 0.145 0.000 1.930 92 A HA -0.138 4.183 4.320 0.000 0.000 0.217 92 A C 2.085 179.654 177.584 -0.025 0.000 1.175 92 A CA 1.079 53.177 52.037 0.102 0.000 0.627 92 A CB -0.323 18.713 19.000 0.060 0.000 0.815 92 A HN 0.209 nan 8.150 nan 0.000 0.443 93 R N -0.721 119.773 120.500 -0.011 0.000 2.081 93 R HA -0.087 4.253 4.340 0.000 0.000 0.235 93 R C 2.010 178.297 176.300 -0.022 0.000 1.131 93 R CA 1.508 57.597 56.100 -0.017 0.000 0.960 93 R CB -0.492 29.804 30.300 -0.006 0.000 0.856 93 R HN 0.384 nan 8.270 nan 0.000 0.436 94 V N 0.922 120.825 119.914 -0.019 0.000 2.358 94 V HA -0.211 3.909 4.120 0.000 0.000 0.246 94 V C 2.211 178.267 176.094 -0.064 0.000 1.047 94 V CA 1.941 64.228 62.300 -0.021 0.000 1.035 94 V CB -0.387 31.437 31.823 0.003 0.000 0.658 94 V HN 0.293 nan 8.190 nan 0.000 0.452 95 E N 0.944 121.046 120.200 -0.163 0.000 2.153 95 E HA -0.167 4.183 4.350 0.000 0.000 0.194 95 E C 2.058 178.584 176.600 -0.124 0.000 0.988 95 E CA 1.580 57.801 56.400 -0.299 0.000 0.811 95 E CB -0.413 28.727 29.700 -0.934 0.000 0.746 95 E HN 0.516 nan 8.360 nan 0.000 0.466 96 A N 0.483 123.253 122.820 -0.083 0.000 1.877 96 A HA -0.211 4.109 4.320 0.000 0.000 0.216 96 A C 2.165 179.775 177.584 0.044 0.000 1.186 96 A CA 1.667 53.700 52.037 -0.006 0.000 0.620 96 A CB -0.561 18.436 19.000 -0.006 0.000 0.822 96 A HN 0.255 nan 8.150 nan 0.000 0.443 97 Q N -0.305 119.508 119.800 0.022 0.000 2.079 97 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 97 Q C 2.513 178.530 176.000 0.029 0.000 0.974 97 Q CA 1.659 57.480 55.803 0.029 0.000 0.840 97 Q CB -0.836 27.911 28.738 0.016 0.000 0.898 97 Q HN 0.683 nan 8.270 nan 0.000 0.430 98 S N 0.388 116.097 115.700 0.016 0.000 2.359 98 S HA -0.231 4.239 4.470 0.000 0.000 0.224 98 S C 1.950 176.563 174.600 0.022 0.000 1.035 98 S CA 1.432 59.638 58.200 0.009 0.000 1.018 98 S CB -0.365 62.832 63.200 -0.005 0.000 0.876 98 S HN 0.498 nan 8.310 nan 0.000 0.448 99 H N 1.014 120.053 119.070 -0.051 0.000 2.387 99 H HA 0.003 4.560 4.556 0.000 0.000 0.299 99 H C 2.345 177.632 175.328 -0.069 0.000 1.099 99 H CA 1.834 57.837 56.048 -0.073 0.000 1.315 99 H CB -0.137 29.569 29.762 -0.092 0.000 1.380 99 H HN 0.401 nan 8.280 nan 0.000 0.513 100 R N -0.324 120.242 120.500 0.110 0.000 2.070 100 R HA -0.118 4.223 4.340 0.000 0.000 0.233 100 R C 2.620 178.903 176.300 -0.029 0.000 1.137 100 R CA 1.288 57.420 56.100 0.054 0.000 0.945 100 R CB -0.419 29.914 30.300 0.056 0.000 0.845 100 R HN 0.169 nan 8.270 nan 0.000 0.430 101 L N 0.444 121.654 121.223 -0.023 0.000 1.990 101 L HA -0.240 4.101 4.340 0.000 0.000 0.213 101 L C 2.388 179.218 176.870 -0.066 0.000 1.072 101 L CA 2.514 57.333 54.840 -0.035 0.000 0.755 101 L CB -0.845 41.201 42.059 -0.022 0.000 0.889 101 L HN 0.450 nan 8.230 nan 0.000 0.432 102 T N -4.436 110.059 114.554 -0.097 0.000 3.023 102 T HA -0.019 4.331 4.350 0.000 0.000 0.266 102 T C 1.463 176.057 174.700 -0.176 0.000 1.093 102 T CA 0.652 62.679 62.100 -0.121 0.000 1.129 102 T CB -0.031 68.768 68.868 -0.115 0.000 0.899 102 T HN 0.147 nan 8.240 nan 0.000 0.491 103 L N 0.268 121.332 121.223 -0.264 0.000 2.817 103 L HA 0.408 4.748 4.340 0.000 0.000 0.248 103 L C 0.456 177.226 176.870 -0.168 0.000 1.133 103 L CA 0.439 55.106 54.840 -0.287 0.000 0.935 103 L CB -0.885 40.824 42.059 -0.585 0.000 1.266 103 L HN 0.406 nan 8.230 nan 0.000 0.535 104 E N 1.847 121.977 120.200 -0.118 0.000 2.240 104 E HA -0.234 4.117 4.350 0.000 0.000 0.194 104 E C -0.572 176.002 176.600 -0.042 0.000 1.385 104 E CA 0.552 56.915 56.400 -0.061 0.000 0.686 104 E CB -0.794 28.875 29.700 -0.051 0.000 1.125 104 E HN 0.291 nan 8.360 nan 0.000 0.359 105 D N -0.424 119.968 120.400 -0.012 0.000 2.266 105 D HA 0.076 4.716 4.640 0.000 0.000 0.174 105 D C -2.791 173.589 176.300 0.133 0.000 1.096 105 D CA -1.001 53.017 54.000 0.031 0.000 0.853 105 D CB 1.117 41.932 40.800 0.026 0.000 3.128 105 D HN -0.178 nan 8.370 nan 0.000 0.484 106 P HA 0.076 nan 4.420 nan 0.000 0.266 106 P C 0.522 177.842 177.300 0.034 0.000 1.195 106 P CA -0.436 62.702 63.100 0.063 0.000 0.768 106 P CB 0.501 32.127 31.700 -0.123 0.000 0.838 107 V N 1.197 121.064 119.914 -0.078 0.000 2.953 107 V HA 0.107 4.227 4.120 0.000 0.000 0.304 107 V C 0.745 176.865 176.094 0.045 0.000 1.138 107 V CA 0.165 62.269 62.300 -0.327 0.000 1.266 107 V CB -0.941 30.777 31.823 -0.175 0.000 0.923 107 V HN 0.780 nan 8.190 nan 0.000 0.505 108 T N 1.130 115.680 114.554 -0.007 0.000 2.874 108 T HA 0.467 4.818 4.350 0.000 0.000 0.281 108 T C 0.980 175.728 174.700 0.081 0.000 0.994 108 T CA -0.087 62.072 62.100 0.099 0.000 1.015 108 T CB 1.465 70.384 68.868 0.085 0.000 1.028 108 T HN 0.583 nan 8.240 nan 0.000 0.523 109 V N 0.869 120.830 119.914 0.079 0.000 2.427 109 V HA -0.095 4.025 4.120 0.000 0.000 0.248 109 V C 2.927 178.948 176.094 -0.121 0.000 1.051 109 V CA 1.879 64.188 62.300 0.015 0.000 1.048 109 V CB -0.942 30.940 31.823 0.098 0.000 0.666 109 V HN 0.991 nan 8.190 nan 0.000 0.456 110 E N -0.131 119.993 120.200 -0.127 0.000 2.077 110 E HA -0.264 4.086 4.350 0.000 0.000 0.193 110 E C 2.156 178.607 176.600 -0.248 0.000 0.989 110 E CA 1.823 57.974 56.400 -0.416 0.000 0.800 110 E CB -0.249 29.407 29.700 -0.074 0.000 0.746 110 E HN 0.708 nan 8.360 nan 0.000 0.452 111 Y N 1.223 121.415 120.300 -0.179 0.000 2.133 111 Y HA -0.174 4.376 4.550 0.000 0.000 0.287 111 Y C 2.338 178.141 175.900 -0.161 0.000 1.134 111 Y CA 1.528 59.538 58.100 -0.149 0.000 1.133 111 Y CB -0.538 37.838 38.460 -0.140 0.000 0.987 111 Y HN 0.051 nan 8.280 nan 0.000 0.502 112 L N -0.075 121.085 121.223 -0.104 0.000 2.129 112 L HA -0.223 4.118 4.340 0.000 0.000 0.212 112 L C 1.829 178.571 176.870 -0.212 0.000 1.087 112 L CA 2.578 57.327 54.840 -0.150 0.000 0.757 112 L CB -1.269 40.744 42.059 -0.076 0.000 0.896 112 L HN 0.386 nan 8.230 nan 0.000 0.434 113 T N -0.323 114.060 114.554 -0.284 0.000 2.701 113 T HA -0.203 4.147 4.350 0.000 0.000 0.263 113 T C 1.903 176.281 174.700 -0.535 0.000 1.040 113 T CA 1.563 63.461 62.100 -0.336 0.000 1.147 113 T CB -0.161 68.476 68.868 -0.386 0.000 0.865 113 T HN 0.348 nan 8.240 nan 0.000 0.426 114 R N -0.283 119.801 120.500 -0.694 0.000 2.127 114 R HA -0.158 4.182 4.340 0.000 0.000 0.238 114 R C 2.245 178.200 176.300 -0.576 0.000 1.134 114 R CA 1.348 56.923 56.100 -0.875 0.000 0.975 114 R CB -0.438 29.511 30.300 -0.585 0.000 0.865 114 R HN 0.519 nan 8.270 nan 0.000 0.447 115 Y N 0.224 120.156 120.300 -0.614 0.000 2.133 115 Y HA -0.151 4.399 4.550 0.000 0.000 0.287 115 Y C 1.894 177.587 175.900 -0.345 0.000 1.134 115 Y CA 1.683 59.499 58.100 -0.474 0.000 1.133 115 Y CB -0.367 37.793 38.460 -0.499 0.000 0.987 115 Y HN -0.131 nan 8.280 nan 0.000 0.502 116 V N 0.901 120.573 119.914 -0.403 0.000 2.407 116 V HA -0.329 3.791 4.120 0.000 0.000 0.248 116 V C 2.717 178.547 176.094 -0.439 0.000 1.055 116 V CA 1.817 63.855 62.300 -0.437 0.000 1.049 116 V CB -1.722 29.945 31.823 -0.259 0.000 0.662 116 V HN 0.582 nan 8.190 nan 0.000 0.455 117 A N 0.673 123.249 122.820 -0.407 0.000 1.902 117 A HA -0.089 4.232 4.320 0.000 0.000 0.217 117 A C 2.450 179.874 177.584 -0.267 0.000 1.181 117 A CA 1.949 53.798 52.037 -0.313 0.000 0.623 117 A CB -1.271 17.490 19.000 -0.399 0.000 0.818 117 A HN 0.522 nan 8.150 nan 0.000 0.443 118 G N -0.406 108.194 108.800 -0.333 0.000 2.446 118 G HA2 -0.161 3.799 3.960 0.000 0.000 0.217 118 G HA3 -0.161 3.799 3.960 0.000 0.000 0.217 118 G C 1.525 176.299 174.900 -0.211 0.000 1.168 118 G CA 1.327 46.281 45.100 -0.244 0.000 0.771 118 G HN 0.327 nan 8.290 nan 0.000 0.551 119 V N 0.593 120.293 119.914 -0.357 0.000 2.287 119 V HA -0.299 3.822 4.120 0.000 0.000 0.248 119 V C 2.931 179.009 176.094 -0.027 0.000 1.053 119 V CA 2.394 64.553 62.300 -0.234 0.000 1.027 119 V CB -0.693 30.853 31.823 -0.462 0.000 0.646 119 V HN 0.456 nan 8.190 nan 0.000 0.447 120 Q N -0.742 118.964 119.800 -0.156 0.000 2.050 120 Q HA -0.260 4.080 4.340 0.000 0.000 0.202 120 Q C 2.470 178.542 176.000 0.121 0.000 0.980 120 Q CA 1.671 57.483 55.803 0.016 0.000 0.840 120 Q CB -0.347 28.334 28.738 -0.095 0.000 0.898 120 Q HN 0.550 nan 8.270 nan 0.000 0.424 121 Q N 1.276 121.096 119.800 0.033 0.000 2.096 121 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 121 Q C 1.993 178.034 176.000 0.068 0.000 0.982 121 Q CA 1.500 57.328 55.803 0.041 0.000 0.850 121 Q CB -0.136 28.607 28.738 0.009 0.000 0.901 121 Q HN 0.266 nan 8.270 nan 0.000 0.422 122 R N -0.880 119.674 120.500 0.090 0.000 2.091 122 R HA -0.167 4.173 4.340 0.000 0.000 0.238 122 R C 1.679 178.046 176.300 0.111 0.000 1.136 122 R CA 1.418 57.571 56.100 0.088 0.000 0.959 122 R CB -0.239 30.122 30.300 0.103 0.000 0.856 122 R HN 0.253 nan 8.270 nan 0.000 0.437 123 Y N 0.104 120.425 120.300 0.035 0.000 2.688 123 Y HA -0.084 4.467 4.550 0.000 0.000 0.311 123 Y C 1.915 177.790 175.900 -0.041 0.000 1.185 123 Y CA 1.361 59.459 58.100 -0.004 0.000 1.336 123 Y CB 0.079 38.544 38.460 0.009 0.000 1.015 123 Y HN 0.232 nan 8.280 nan 0.000 0.522 124 T N -3.321 111.279 114.554 0.077 0.000 3.054 124 T HA 0.050 4.400 4.350 0.000 0.000 0.255 124 T C 0.774 175.431 174.700 -0.072 0.000 1.035 124 T CA 0.122 62.219 62.100 -0.004 0.000 0.941 124 T CB -0.003 68.862 68.868 -0.004 0.000 1.026 124 T HN 0.470 nan 8.240 nan 0.000 0.533 125 Q N 0.305 120.064 119.800 -0.069 0.000 2.147 125 Q HA 0.451 4.791 4.340 0.000 0.000 0.287 125 Q C -1.171 174.771 176.000 -0.097 0.000 0.863 125 Q CA -0.582 55.166 55.803 -0.093 0.000 1.073 125 Q CB 0.606 29.299 28.738 -0.076 0.000 1.298 125 Q HN 0.175 nan 8.270 nan 0.000 0.411 126 S N 0.431 116.054 115.700 -0.128 0.000 2.552 126 S HA 0.686 5.156 4.470 0.000 0.000 0.314 126 S C 0.168 174.664 174.600 -0.173 0.000 1.099 126 S CA -0.446 57.658 58.200 -0.159 0.000 1.070 126 S CB 1.597 64.657 63.200 -0.232 0.000 0.998 126 S HN 0.517 nan 8.310 nan 0.000 0.474 127 G N 0.804 109.509 108.800 -0.159 0.000 2.559 127 G HA2 0.416 4.376 3.960 0.000 0.000 0.235 127 G HA3 0.416 4.376 3.960 0.000 0.000 0.235 127 G C 1.136 175.915 174.900 -0.202 0.000 1.266 127 G CA 0.248 45.238 45.100 -0.183 0.000 0.847 127 G HN 1.550 nan 8.290 nan 0.000 0.583 128 G N -1.327 107.329 108.800 -0.241 0.000 2.184 128 G HA2 0.027 3.987 3.960 0.000 0.000 0.264 128 G HA3 0.027 3.987 3.960 0.000 0.000 0.264 128 G C 0.360 175.266 174.900 0.010 0.000 0.975 128 G CA 1.000 46.012 45.100 -0.147 0.000 0.642 128 G HN 2.227 nan 8.290 nan 0.000 0.536 129 V N -2.491 117.375 119.914 -0.080 0.000 2.925 129 V HA 0.931 5.051 4.120 0.000 0.000 0.311 129 V C -0.037 176.025 176.094 -0.055 0.000 1.104 129 V CA -0.797 61.451 62.300 -0.086 0.000 0.954 129 V CB 1.699 33.355 31.823 -0.279 0.000 1.022 129 V HN 0.930 nan 8.190 nan 0.000 0.427 130 R N 2.451 122.937 120.500 -0.023 0.000 2.536 130 R HA 0.786 5.126 4.340 0.000 0.000 0.279 130 R C -2.745 173.534 176.300 -0.033 0.000 1.001 130 R CA -1.668 54.419 56.100 -0.020 0.000 1.027 130 R CB 0.799 31.092 30.300 -0.013 0.000 1.096 130 R HN 0.505 nan 8.270 nan 0.000 0.502 131 P HA 0.010 nan 4.420 nan 0.000 0.271 131 P C -0.994 176.254 177.300 -0.085 0.000 1.244 131 P CA -0.133 62.972 63.100 0.009 0.000 0.793 131 P CB 0.296 32.025 31.700 0.047 0.000 0.984 132 F N -0.023 119.904 119.950 -0.039 0.000 2.467 132 F HA 0.293 4.820 4.527 0.000 0.000 0.362 132 F C 1.721 177.490 175.800 -0.052 0.000 1.090 132 F CA 0.262 58.203 58.000 -0.099 0.000 1.202 132 F CB 0.075 38.960 39.000 -0.193 0.000 1.113 132 F HN 0.253 nan 8.300 nan 0.000 0.541 133 G N 3.677 112.549 108.800 0.119 0.000 3.401 133 G HA2 0.433 4.394 3.960 0.000 0.000 0.251 133 G HA3 0.433 4.394 3.960 0.000 0.000 0.251 133 G C -0.741 174.211 174.900 0.087 0.000 0.960 133 G CA -0.051 45.102 45.100 0.088 0.000 1.900 133 G HN 0.434 nan 8.290 nan 0.000 0.645 134 V N -0.547 119.420 119.914 0.088 0.000 3.012 134 V HA 0.646 4.766 4.120 0.000 0.000 0.307 134 V C -0.420 175.696 176.094 0.037 0.000 1.166 134 V CA -0.853 61.481 62.300 0.057 0.000 0.974 134 V CB 2.273 34.072 31.823 -0.040 0.000 1.040 134 V HN 0.249 nan 8.190 nan 0.000 0.428 135 S N 1.341 117.075 115.700 0.057 0.000 2.536 135 S HA 0.883 5.353 4.470 0.000 0.000 0.287 135 S C -0.380 174.246 174.600 0.042 0.000 1.101 135 S CA -0.424 57.790 58.200 0.023 0.000 0.950 135 S CB 2.068 65.272 63.200 0.007 0.000 1.056 135 S HN 1.110 nan 8.310 nan 0.000 0.481 136 T N 0.534 115.093 114.554 0.008 0.000 2.916 136 T HA 0.768 5.118 4.350 0.000 0.000 0.292 136 T C -1.151 173.545 174.700 -0.007 0.000 1.055 136 T CA -0.823 61.290 62.100 0.022 0.000 1.009 136 T CB 0.779 69.648 68.868 0.002 0.000 1.118 136 T HN 0.400 nan 8.240 nan 0.000 0.497 137 L N 2.061 123.280 121.223 -0.007 0.000 2.349 137 L HA 0.603 4.944 4.340 0.000 0.000 0.278 137 L C -0.921 175.953 176.870 0.007 0.000 0.996 137 L CA -0.966 53.861 54.840 -0.022 0.000 0.825 137 L CB 1.564 43.583 42.059 -0.068 0.000 1.243 137 L HN 0.625 nan 8.230 nan 0.000 0.412 138 I N 3.032 123.629 120.570 0.045 0.000 2.436 138 I HA 0.738 4.908 4.170 0.000 0.000 0.289 138 I C -0.125 176.029 176.117 0.061 0.000 1.010 138 I CA -0.301 61.023 61.300 0.040 0.000 1.098 138 I CB 1.988 40.011 38.000 0.038 0.000 1.266 138 I HN 0.633 nan 8.210 nan 0.000 0.434 139 A N 4.250 127.070 122.820 0.000 0.000 2.515 139 A HA 1.043 5.364 4.320 0.000 0.000 0.296 139 A C -0.284 177.246 177.584 -0.089 0.000 1.094 139 A CA -0.246 51.767 52.037 -0.040 0.000 0.718 139 A CB 1.990 20.949 19.000 -0.068 0.000 1.307 139 A HN 0.979 nan 8.150 nan 0.000 0.408 140 G N -1.006 107.680 108.800 -0.190 0.000 2.345 140 G HA2 0.498 4.458 3.960 0.000 0.000 0.285 140 G HA3 0.498 4.458 3.960 0.000 0.000 0.285 140 G C -1.798 172.873 174.900 -0.382 0.000 1.297 140 G CA -0.705 44.277 45.100 -0.197 0.000 0.875 140 G HN 0.846 nan 8.290 nan 0.000 0.506 141 F N 0.931 120.962 119.950 0.135 0.000 2.520 141 F HA 0.497 5.024 4.527 0.000 0.000 0.322 141 F C 0.099 176.021 175.800 0.203 0.000 1.103 141 F CA -0.671 57.415 58.000 0.144 0.000 0.926 141 F CB 2.069 41.135 39.000 0.110 0.000 1.154 141 F HN 0.279 nan 8.300 nan 0.000 0.453 142 D N 2.787 123.379 120.400 0.319 0.000 2.354 142 D HA 0.103 4.743 4.640 0.000 0.000 0.238 142 D C -2.101 174.302 176.300 0.173 0.000 1.250 142 D CA -1.251 52.893 54.000 0.239 0.000 0.911 142 D CB 0.253 41.154 40.800 0.168 0.000 1.163 142 D HN 0.206 nan 8.370 nan 0.000 0.456 143 P HA 0.076 nan 4.420 nan 0.000 0.237 143 P C -0.715 176.593 177.300 0.012 0.000 1.701 143 P CA 0.727 63.807 63.100 -0.034 0.000 0.955 143 P CB 0.046 31.698 31.700 -0.080 0.000 1.937 144 D N 0.038 120.472 120.400 0.057 0.000 6.588 144 D HA -0.128 4.512 4.640 0.000 0.000 0.295 144 D C -1.103 175.257 176.300 0.100 0.000 2.143 144 D CA -0.369 53.687 54.000 0.093 0.000 1.663 144 D CB -0.564 40.320 40.800 0.140 0.000 1.101 144 D HN 0.255 nan 8.370 nan 0.000 0.951 145 E N -0.081 120.314 120.200 0.324 0.000 3.206 145 E HA -0.177 4.174 4.350 0.000 0.000 0.380 145 E C -2.397 174.419 176.600 0.361 0.000 0.859 145 E CA 0.297 56.883 56.400 0.310 0.000 1.283 145 E CB -0.130 29.675 29.700 0.175 0.000 0.483 145 E HN 0.272 nan 8.360 nan 0.000 0.364 146 P HA 0.035 nan 4.420 nan 0.000 0.269 146 P C -0.868 176.300 177.300 -0.220 0.000 1.209 146 P CA 0.402 63.309 63.100 -0.322 0.000 0.776 146 P CB 0.601 32.233 31.700 -0.114 0.000 0.876 147 K N 2.309 122.512 120.400 -0.328 0.000 2.397 147 K HA 0.551 4.871 4.320 0.000 0.000 0.253 147 K C -0.788 175.750 176.600 -0.102 0.000 0.932 147 K CA -0.924 55.292 56.287 -0.118 0.000 0.795 147 K CB 2.057 34.587 32.500 0.049 0.000 1.159 147 K HN 0.374 nan 8.250 nan 0.000 0.424 148 L N 3.204 124.343 121.223 -0.139 0.000 2.439 148 L HA 0.506 4.846 4.340 0.000 0.000 0.270 148 L C -1.899 174.870 176.870 -0.168 0.000 0.972 148 L CA -0.478 54.311 54.840 -0.084 0.000 0.836 148 L CB 1.186 43.200 42.059 -0.075 0.000 1.255 148 L HN 0.543 nan 8.230 nan 0.000 0.404 149 Y N 2.578 122.919 120.300 0.069 0.000 2.576 149 Y HA 0.674 5.224 4.550 0.000 0.000 0.346 149 Y C -0.520 175.428 175.900 0.080 0.000 1.018 149 Y CA -0.512 57.670 58.100 0.137 0.000 1.050 149 Y CB 2.131 40.675 38.460 0.140 0.000 1.280 149 Y HN 0.582 nan 8.280 nan 0.000 0.474 150 Q N 1.542 121.526 119.800 0.306 0.000 2.359 150 Q HA 0.600 4.940 4.340 0.000 0.000 0.274 150 Q C -1.512 174.599 176.000 0.184 0.000 1.074 150 Q CA -0.718 55.149 55.803 0.107 0.000 0.810 150 Q CB 2.501 31.144 28.738 -0.158 0.000 1.342 150 Q HN 0.860 nan 8.270 nan 0.000 0.427 151 T N 0.009 114.618 114.554 0.093 0.000 2.906 151 T HA 0.733 5.083 4.350 0.000 0.000 0.295 151 T C -0.766 173.955 174.700 0.035 0.000 1.075 151 T CA -0.696 61.460 62.100 0.093 0.000 1.005 151 T CB 1.972 70.851 68.868 0.018 0.000 1.136 151 T HN 0.681 nan 8.240 nan 0.000 0.498 152 E N 0.812 121.037 120.200 0.042 0.000 2.433 152 E HA 0.465 4.815 4.350 0.000 0.000 0.273 152 E C -2.593 174.023 176.600 0.027 0.000 0.950 152 E CA -2.520 53.896 56.400 0.028 0.000 0.796 152 E CB 1.354 31.076 29.700 0.037 0.000 1.330 152 E HN 0.215 nan 8.360 nan 0.000 0.455 153 P HA -0.306 nan 4.420 nan 0.000 0.218 153 P C 1.489 178.821 177.300 0.053 0.000 1.154 153 P CA 2.493 65.630 63.100 0.062 0.000 0.872 153 P CB -0.001 31.740 31.700 0.069 0.000 0.790 154 S N -2.060 113.663 115.700 0.038 0.000 2.440 154 S HA -0.035 4.436 4.470 0.000 0.000 0.238 154 S C 1.789 176.413 174.600 0.039 0.000 1.010 154 S CA 1.294 59.511 58.200 0.030 0.000 0.972 154 S CB -1.427 61.788 63.200 0.025 0.000 0.774 154 S HN 0.351 nan 8.310 nan 0.000 0.501 155 G N 0.264 109.090 108.800 0.043 0.000 2.179 155 G HA2 -0.146 3.814 3.960 0.000 0.000 0.220 155 G HA3 -0.146 3.814 3.960 0.000 0.000 0.220 155 G C -0.036 174.925 174.900 0.101 0.000 0.990 155 G CA -0.057 45.065 45.100 0.037 0.000 0.646 155 G HN 0.436 nan 8.290 nan 0.000 0.517 156 I N 1.027 121.673 120.570 0.126 0.000 2.662 156 I HA 0.630 4.801 4.170 0.000 0.000 0.291 156 I C 0.560 176.849 176.117 0.286 0.000 1.046 156 I CA -0.969 60.444 61.300 0.189 0.000 1.361 156 I CB 0.450 38.517 38.000 0.112 0.000 1.429 156 I HN 0.385 nan 8.210 nan 0.000 0.558 157 Y N 1.954 122.300 120.300 0.076 0.000 2.609 157 Y HA 0.735 5.285 4.550 0.000 0.000 0.336 157 Y C -0.748 175.271 175.900 0.198 0.000 1.129 157 Y CA -1.603 56.574 58.100 0.128 0.000 1.040 157 Y CB 1.118 39.622 38.460 0.073 0.000 1.310 157 Y HN 0.641 nan 8.280 nan 0.000 0.460 158 S N 0.100 115.902 115.700 0.169 0.000 2.643 158 S HA 0.691 5.162 4.470 0.000 0.000 0.266 158 S C -1.305 173.460 174.600 0.275 0.000 1.130 158 S CA -0.547 57.702 58.200 0.081 0.000 0.817 158 S CB 0.786 63.980 63.200 -0.010 0.000 1.107 158 S HN 1.578 nan 8.310 nan 0.000 0.471 159 S N -0.329 115.308 115.700 -0.105 0.000 2.565 159 S HA 0.859 5.329 4.470 0.000 0.000 0.290 159 S C -1.453 172.983 174.600 -0.273 0.000 1.150 159 S CA -0.592 57.371 58.200 -0.395 0.000 1.058 159 S CB 0.211 62.862 63.200 -0.914 0.000 1.032 159 S HN 0.750 nan 8.310 nan 0.000 0.510 160 W N 0.001 121.119 121.300 -0.302 0.000 2.962 160 W HA 0.561 5.221 4.660 0.000 0.000 0.341 160 W C 0.981 177.357 176.519 -0.238 0.000 1.155 160 W CA -0.877 56.335 57.345 -0.221 0.000 1.165 160 W CB 1.563 30.917 29.460 -0.176 0.000 1.435 160 W HN 0.660 nan 8.180 nan 0.000 0.546 161 S N 0.814 116.479 115.700 -0.058 0.000 2.425 161 S HA 0.460 4.930 4.470 0.000 0.000 0.225 161 S C 0.306 174.685 174.600 -0.369 0.000 1.024 161 S CA 0.789 58.862 58.200 -0.212 0.000 0.951 161 S CB 0.107 63.131 63.200 -0.294 0.000 0.796 161 S HN 0.502 nan 8.310 nan 0.000 0.498 162 A N 0.558 123.232 122.820 -0.242 0.000 2.594 162 A HA 0.751 5.071 4.320 0.000 0.000 0.296 162 A C -1.395 176.178 177.584 -0.018 0.000 1.061 162 A CA -0.595 51.319 52.037 -0.206 0.000 0.689 162 A CB 1.519 20.281 19.000 -0.398 0.000 1.280 162 A HN 0.068 nan 8.150 nan 0.000 0.406 163 Q N -0.188 119.543 119.800 -0.115 0.000 2.702 163 Q HA 0.733 5.073 4.340 0.000 0.000 0.289 163 Q C -1.183 174.659 176.000 -0.265 0.000 0.923 163 Q CA 0.301 55.931 55.803 -0.288 0.000 0.787 163 Q CB 1.813 30.113 28.738 -0.730 0.000 1.476 163 Q HN 1.563 nan 8.270 nan 0.000 0.402 164 T N 1.837 116.211 114.554 -0.299 0.000 2.900 164 T HA 0.846 5.197 4.350 0.000 0.000 0.303 164 T C -1.334 173.231 174.700 -0.225 0.000 1.142 164 T CA -0.307 61.669 62.100 -0.208 0.000 1.007 164 T CB 0.640 69.433 68.868 -0.125 0.000 1.156 164 T HN 0.737 nan 8.240 nan 0.000 0.490 165 I N 0.184 120.651 120.570 -0.171 0.000 2.994 165 I HA 0.935 5.105 4.170 0.000 0.000 0.306 165 I C 0.207 176.264 176.117 -0.099 0.000 1.195 165 I CA -0.721 60.496 61.300 -0.138 0.000 1.001 165 I CB 1.804 39.726 38.000 -0.131 0.000 1.244 165 I HN 1.136 nan 8.210 nan 0.000 0.437 166 G N 3.205 111.963 108.800 -0.069 0.000 2.409 166 G HA2 -0.031 3.929 3.960 0.000 0.000 0.421 166 G HA3 -0.031 3.929 3.960 0.000 0.000 0.421 166 G C -0.793 174.080 174.900 -0.045 0.000 1.259 166 G CA -0.476 44.591 45.100 -0.055 0.000 1.011 166 G HN 1.217 nan 8.290 nan 0.000 0.497 167 R N 0.263 120.738 120.500 -0.040 0.000 2.489 167 R HA 0.468 4.808 4.340 0.000 0.000 0.287 167 R C 0.696 176.974 176.300 -0.036 0.000 1.053 167 R CA 0.625 56.706 56.100 -0.032 0.000 1.036 167 R CB -0.277 30.006 30.300 -0.029 0.000 0.966 167 R HN 1.028 nan 8.270 nan 0.000 0.432 168 N N 0.345 119.030 118.700 -0.026 0.000 2.800 168 N HA -0.275 4.466 4.740 0.000 0.000 0.250 168 N C 0.514 176.008 175.510 -0.028 0.000 1.078 168 N CA 0.919 53.955 53.050 -0.023 0.000 0.804 168 N CB -0.842 37.628 38.487 -0.028 0.000 1.135 168 N HN 0.877 nan 8.380 nan 0.000 0.565 169 S N -0.268 115.410 115.700 -0.036 0.000 2.442 169 S HA -0.133 4.338 4.470 0.000 0.000 0.236 169 S C 1.670 176.257 174.600 -0.023 0.000 1.007 169 S CA 1.142 59.315 58.200 -0.046 0.000 0.965 169 S CB 0.035 63.194 63.200 -0.068 0.000 0.773 169 S HN 0.261 nan 8.310 nan 0.000 0.504 170 K N 1.426 121.821 120.400 -0.009 0.000 2.032 170 K HA -0.016 4.305 4.320 0.000 0.000 0.209 170 K C 2.272 178.887 176.600 0.026 0.000 1.048 170 K CA 1.989 58.283 56.287 0.011 0.000 0.927 170 K CB -1.088 31.420 32.500 0.013 0.000 0.712 170 K HN 0.478 nan 8.250 nan 0.000 0.441 171 T N -0.063 114.504 114.554 0.021 0.000 2.542 171 T HA -0.169 4.181 4.350 0.000 0.000 0.257 171 T C 1.687 176.427 174.700 0.067 0.000 1.111 171 T CA 1.716 63.839 62.100 0.038 0.000 1.203 171 T CB -0.708 68.170 68.868 0.017 0.000 0.866 171 T HN 0.116 nan 8.240 nan 0.000 0.399 172 V N 1.880 121.814 119.914 0.032 0.000 2.511 172 V HA -0.268 3.853 4.120 0.000 0.000 0.257 172 V C 2.493 178.659 176.094 0.120 0.000 1.088 172 V CA 2.478 64.806 62.300 0.047 0.000 1.098 172 V CB -0.579 31.219 31.823 -0.043 0.000 0.674 172 V HN 0.409 nan 8.190 nan 0.000 0.470 173 R N -0.661 119.882 120.500 0.072 0.000 2.075 173 R HA -0.166 4.174 4.340 0.000 0.000 0.232 173 R C 2.285 178.653 176.300 0.114 0.000 1.126 173 R CA 1.864 58.010 56.100 0.076 0.000 0.963 173 R CB -0.278 30.046 30.300 0.040 0.000 0.858 173 R HN 0.561 nan 8.270 nan 0.000 0.435 174 E N 0.051 120.316 120.200 0.109 0.000 2.058 174 E HA -0.214 4.136 4.350 0.000 0.000 0.194 174 E C 1.495 178.165 176.600 0.117 0.000 0.997 174 E CA 1.594 58.052 56.400 0.097 0.000 0.801 174 E CB -0.393 29.359 29.700 0.086 0.000 0.746 174 E HN 0.355 nan 8.360 nan 0.000 0.450 175 F N 0.601 120.566 119.950 0.025 0.000 2.065 175 F HA -0.238 4.289 4.527 0.000 0.000 0.298 175 F C 1.809 177.638 175.800 0.048 0.000 1.112 175 F CA 1.624 59.642 58.000 0.031 0.000 1.212 175 F CB -0.254 38.760 39.000 0.023 0.000 0.975 175 F HN -0.001 nan 8.300 nan 0.000 0.476 176 L N 0.110 121.494 121.223 0.269 0.000 2.046 176 L HA -0.197 4.143 4.340 0.000 0.000 0.208 176 L C 2.336 179.245 176.870 0.065 0.000 1.077 176 L CA 1.628 56.570 54.840 0.170 0.000 0.747 176 L CB -0.909 41.267 42.059 0.194 0.000 0.896 176 L HN 0.193 nan 8.230 nan 0.000 0.432 177 E N 0.776 121.012 120.200 0.060 0.000 2.267 177 E HA -0.201 4.150 4.350 0.000 0.000 0.197 177 E C 1.034 177.641 176.600 0.011 0.000 0.998 177 E CA 0.958 57.388 56.400 0.049 0.000 0.830 177 E CB 0.012 29.745 29.700 0.054 0.000 0.751 177 E HN 0.492 nan 8.360 nan 0.000 0.491 178 K N -0.398 119.968 120.400 -0.056 0.000 3.045 178 K HA 0.233 4.553 4.320 0.000 0.000 0.211 178 K C 0.139 176.621 176.600 -0.197 0.000 1.141 178 K CA -0.134 56.095 56.287 -0.096 0.000 1.036 178 K CB 0.560 33.007 32.500 -0.088 0.000 0.851 178 K HN -0.132 nan 8.250 nan 0.000 0.462 179 N N -0.136 118.465 118.700 -0.164 0.000 1.872 179 N HA 0.027 4.767 4.740 0.000 0.000 0.223 179 N C -1.483 174.015 175.510 -0.021 0.000 1.424 179 N CA -0.087 52.837 53.050 -0.211 0.000 0.710 179 N CB 0.568 38.705 38.487 -0.584 0.000 1.074 179 N HN 0.294 nan 8.380 nan 0.000 0.544 183 P HA 0.082 nan 4.420 nan 0.000 0.231 183 P C 0.781 178.087 177.300 0.011 0.000 1.210 183 P CA 0.632 63.712 63.100 -0.034 0.000 1.332 183 P CB -0.567 31.155 31.700 0.036 0.000 1.594 184 A N 2.009 124.827 122.820 -0.004 0.000 2.255 184 A HA -0.108 4.212 4.320 0.000 0.000 0.218 184 A C 1.001 178.605 177.584 0.034 0.000 1.175 184 A CA 1.413 53.459 52.037 0.015 0.000 0.682 184 A CB -0.554 18.448 19.000 0.003 0.000 0.784 184 A HN 0.359 nan 8.150 nan 0.000 0.482 185 T N -1.961 112.620 114.554 0.044 0.000 2.893 185 T HA 0.378 4.729 4.350 0.000 0.000 0.291 185 T C 1.234 175.982 174.700 0.081 0.000 1.028 185 T CA -0.305 61.830 62.100 0.057 0.000 0.995 185 T CB 1.957 70.856 68.868 0.052 0.000 1.051 185 T HN -0.094 nan 8.240 nan 0.000 0.470 186 V N 1.676 121.641 119.914 0.084 0.000 2.332 186 V HA -0.178 3.942 4.120 0.000 0.000 0.248 186 V C 2.541 178.709 176.094 0.125 0.000 1.055 186 V CA 2.124 64.482 62.300 0.097 0.000 1.038 186 V CB -0.545 31.329 31.823 0.087 0.000 0.651 186 V HN 0.979 nan 8.190 nan 0.000 0.450 187 E N 0.927 121.213 120.200 0.145 0.000 2.023 187 E HA -0.302 4.048 4.350 0.000 0.000 0.196 187 E C 2.224 178.977 176.600 0.255 0.000 1.003 187 E CA 1.888 58.426 56.400 0.230 0.000 0.809 187 E CB -0.202 29.580 29.700 0.136 0.000 0.755 187 E HN 0.873 nan 8.360 nan 0.000 0.449 188 E N -0.150 120.140 120.200 0.151 0.000 2.409 188 E HA -0.152 4.198 4.350 0.000 0.000 0.198 188 E C 2.118 178.802 176.600 0.141 0.000 1.024 188 E CA 0.893 57.375 56.400 0.137 0.000 0.861 188 E CB -0.339 29.406 29.700 0.074 0.000 0.788 188 E HN 0.249 nan 8.360 nan 0.000 0.521 189 C N 0.149 119.527 119.300 0.130 0.000 2.485 189 C HA 0.088 4.548 4.460 0.000 0.000 0.278 189 C C 2.462 177.509 174.990 0.095 0.000 1.356 189 C CA 0.260 59.349 59.018 0.118 0.000 1.747 189 C CB -0.595 27.211 27.740 0.110 0.000 2.001 189 C HN 0.411 nan 8.230 nan 0.000 0.501 190 V N 1.132 121.088 119.914 0.070 0.000 2.548 190 V HA -0.143 3.977 4.120 0.000 0.000 0.249 190 V C 2.560 178.615 176.094 -0.065 0.000 1.055 190 V CA 2.043 64.284 62.300 -0.098 0.000 1.065 190 V CB -0.756 30.855 31.823 -0.353 0.000 0.681 190 V HN 0.574 nan 8.190 nan 0.000 0.462 191 K N 0.177 120.705 120.400 0.213 0.000 2.001 191 K HA -0.188 4.132 4.320 0.000 0.000 0.208 191 K C 2.190 178.899 176.600 0.183 0.000 1.048 191 K CA 1.572 58.047 56.287 0.312 0.000 0.932 191 K CB -0.279 32.417 32.500 0.326 0.000 0.715 191 K HN 0.323 nan 8.250 nan 0.000 0.437 192 L N 1.523 122.854 121.223 0.180 0.000 2.189 192 L HA -0.157 4.183 4.340 0.000 0.000 0.214 192 L C 1.845 178.827 176.870 0.186 0.000 1.097 192 L CA 1.930 56.905 54.840 0.226 0.000 0.764 192 L CB -0.677 41.520 42.059 0.231 0.000 0.900 192 L HN 0.217 nan 8.230 nan 0.000 0.436 193 T N -1.643 112.966 114.554 0.092 0.000 2.851 193 T HA -0.067 4.283 4.350 0.000 0.000 0.262 193 T C 1.900 176.571 174.700 -0.049 0.000 1.043 193 T CA 1.379 63.488 62.100 0.016 0.000 1.140 193 T CB -0.144 68.711 68.868 -0.022 0.000 0.872 193 T HN 0.203 nan 8.240 nan 0.000 0.446 194 V N 1.448 121.335 119.914 -0.044 0.000 2.379 194 V HA -0.100 4.020 4.120 0.000 0.000 0.245 194 V C 2.579 178.620 176.094 -0.089 0.000 1.044 194 V CA 1.396 63.659 62.300 -0.061 0.000 1.036 194 V CB -0.585 31.229 31.823 -0.016 0.000 0.664 194 V HN 0.329 nan 8.190 nan 0.000 0.453 195 R N 1.160 121.629 120.500 -0.051 0.000 2.094 195 R HA -0.195 4.145 4.340 0.000 0.000 0.239 195 R C 2.695 178.659 176.300 -0.559 0.000 1.137 195 R CA 2.085 58.102 56.100 -0.139 0.000 0.943 195 R CB -0.719 29.647 30.300 0.111 0.000 0.850 195 R HN 0.705 nan 8.270 nan 0.000 0.433 196 S N 0.801 116.106 115.700 -0.659 0.000 2.383 196 S HA -0.140 4.331 4.470 0.000 0.000 0.229 196 S C 2.041 176.349 174.600 -0.486 0.000 1.030 196 S CA 1.075 58.721 58.200 -0.923 0.000 1.002 196 S CB -0.425 62.621 63.200 -0.256 0.000 0.829 196 S HN 0.250 nan 8.310 nan 0.000 0.467 197 L N 0.447 121.500 121.223 -0.284 0.000 2.131 197 L HA 0.139 4.479 4.340 0.000 0.000 0.206 197 L C 2.463 179.226 176.870 -0.178 0.000 1.087 197 L CA 0.742 55.468 54.840 -0.189 0.000 0.767 197 L CB -0.411 41.568 42.059 -0.134 0.000 0.917 197 L HN 0.315 nan 8.230 nan 0.000 0.441 198 L N -0.546 120.563 121.223 -0.190 0.000 2.265 198 L HA -0.182 4.158 4.340 0.000 0.000 0.215 198 L C 2.428 179.212 176.870 -0.143 0.000 1.117 198 L CA 0.676 55.434 54.840 -0.138 0.000 0.782 198 L CB -0.485 41.509 42.059 -0.109 0.000 0.914 198 L HN 0.274 nan 8.230 nan 0.000 0.441 199 E N -0.307 119.759 120.200 -0.223 0.000 2.267 199 E HA -0.144 4.206 4.350 0.000 0.000 0.197 199 E C 1.888 178.431 176.600 -0.096 0.000 0.998 199 E CA 1.110 57.411 56.400 -0.165 0.000 0.830 199 E CB 0.160 29.722 29.700 -0.231 0.000 0.751 199 E HN 0.405 nan 8.360 nan 0.000 0.491 200 V N -0.852 119.000 119.914 -0.102 0.000 3.431 200 V HA -0.022 4.098 4.120 0.000 0.000 0.255 200 V C 2.007 178.064 176.094 -0.063 0.000 1.403 200 V CA 0.201 62.460 62.300 -0.069 0.000 1.101 200 V CB 0.672 32.455 31.823 -0.068 0.000 0.891 200 V HN -0.053 nan 8.190 nan 0.000 0.446 201 V N -0.006 119.864 119.914 -0.074 0.000 2.720 201 V HA -0.125 3.996 4.120 0.000 0.000 0.256 201 V C 0.864 176.930 176.094 -0.046 0.000 1.082 201 V CA 0.943 63.206 62.300 -0.061 0.000 1.101 201 V CB -0.801 30.982 31.823 -0.067 0.000 0.693 201 V HN 0.773 nan 8.190 nan 0.000 0.479 202 Q N 0.342 120.115 119.800 -0.044 0.000 2.417 202 Q HA -0.172 4.168 4.340 0.000 0.000 0.362 202 Q C 0.478 176.462 176.000 -0.027 0.000 1.384 202 Q CA 1.241 57.025 55.803 -0.031 0.000 1.017 202 Q CB -2.240 26.482 28.738 -0.026 0.000 1.157 202 Q HN 0.725 nan 8.270 nan 0.000 0.313 207 A N 1.759 124.570 122.820 -0.014 0.000 1.902 207 A HA 0.020 4.340 4.320 0.000 0.000 0.217 207 A C 2.183 179.759 177.584 -0.013 0.000 1.181 207 A CA 2.208 54.240 52.037 -0.009 0.000 0.623 207 A CB -0.102 18.898 19.000 0.000 0.000 0.818 207 A HN 0.831 nan 8.150 nan 0.000 0.443 208 K N -0.455 119.937 120.400 -0.014 0.000 2.426 208 K HA 0.118 4.439 4.320 0.000 0.000 0.193 208 K C 0.678 177.264 176.600 -0.024 0.000 1.028 208 K CA 1.018 57.296 56.287 -0.016 0.000 1.047 208 K CB -0.102 32.391 32.500 -0.012 0.000 0.821 208 K HN 0.317 nan 8.250 nan 0.000 0.513 209 N N 0.532 119.215 118.700 -0.028 0.000 2.336 209 N HA 0.146 4.887 4.740 0.000 0.000 0.189 209 N C -0.471 175.010 175.510 -0.049 0.000 1.113 209 N CA 0.291 53.318 53.050 -0.037 0.000 0.858 209 N CB 0.614 39.080 38.487 -0.036 0.000 0.970 209 N HN 0.262 nan 8.380 nan 0.000 0.471 210 I N 1.409 121.951 120.570 -0.047 0.000 2.465 210 I HA 0.198 4.368 4.170 0.000 0.000 0.291 210 I C -0.595 175.487 176.117 -0.060 0.000 1.014 210 I CA -0.751 60.513 61.300 -0.060 0.000 1.093 210 I CB 2.027 39.991 38.000 -0.061 0.000 1.267 210 I HN -0.011 nan 8.210 nan 0.000 0.431 211 E N 6.720 126.878 120.200 -0.071 0.000 2.234 211 E HA 0.643 4.994 4.350 0.000 0.000 0.266 211 E C -1.511 175.041 176.600 -0.081 0.000 0.877 211 E CA -0.826 55.533 56.400 -0.068 0.000 0.758 211 E CB 2.630 32.294 29.700 -0.061 0.000 1.170 211 E HN 0.195 nan 8.360 nan 0.000 0.415 212 I N 1.604 122.124 120.570 -0.084 0.000 2.750 212 I HA 0.514 4.685 4.170 0.000 0.000 0.308 212 I C -0.132 175.943 176.117 -0.070 0.000 1.016 212 I CA -1.087 60.156 61.300 -0.095 0.000 1.098 212 I CB 1.756 39.668 38.000 -0.146 0.000 1.279 212 I HN 0.668 nan 8.210 nan 0.000 0.454 213 T N 3.233 117.752 114.554 -0.059 0.000 3.237 213 T HA 0.468 4.819 4.350 0.000 0.000 0.319 213 T C -0.839 173.850 174.700 -0.018 0.000 1.037 213 T CA -0.363 61.718 62.100 -0.032 0.000 1.048 213 T CB 1.808 70.661 68.868 -0.025 0.000 1.081 213 T HN 0.206 nan 8.240 nan 0.000 0.455 214 V N 3.487 123.402 119.914 0.001 0.000 2.435 214 V HA 0.670 4.790 4.120 0.000 0.000 0.290 214 V C -0.124 176.011 176.094 0.068 0.000 1.030 214 V CA -0.773 61.546 62.300 0.031 0.000 0.881 214 V CB 1.781 33.624 31.823 0.033 0.000 0.983 214 V HN 0.658 nan 8.190 nan 0.000 0.445 215 V N 6.406 126.384 119.914 0.107 0.000 2.409 215 V HA 0.596 4.716 4.120 0.000 0.000 0.291 215 V C -0.241 176.067 176.094 0.356 0.000 1.020 215 V CA -0.406 62.001 62.300 0.178 0.000 0.848 215 V CB 1.460 33.363 31.823 0.133 0.000 0.990 215 V HN 0.956 nan 8.190 nan 0.000 0.430 216 K N 6.216 126.795 120.400 0.298 0.000 2.238 216 K HA 0.616 4.936 4.320 0.000 0.000 0.239 216 K C -2.733 173.824 176.600 -0.070 0.000 0.987 216 K CA -2.034 54.360 56.287 0.178 0.000 0.857 216 K CB 1.804 34.320 32.500 0.028 0.000 1.154 216 K HN 0.391 nan 8.250 nan 0.000 0.439 217 P HA -0.063 nan 4.420 nan 0.000 0.267 217 P C -1.232 175.939 177.300 -0.215 0.000 1.201 217 P CA 0.565 63.185 63.100 -0.799 0.000 0.775 217 P CB 0.229 31.398 31.700 -0.886 0.000 0.854 218 D N 0.808 121.164 120.400 -0.073 0.000 2.778 218 D HA -0.137 4.503 4.640 0.000 0.000 0.246 218 D C -0.550 175.772 176.300 0.037 0.000 1.107 218 D CA 1.163 55.155 54.000 -0.013 0.000 0.732 218 D CB -2.393 38.379 40.800 -0.047 0.000 1.055 218 D HN 0.385 nan 8.370 nan 0.000 0.429 219 S N -0.753 115.015 115.700 0.114 0.000 3.550 219 S HA -0.249 4.221 4.470 0.000 0.000 0.372 219 S C 0.074 174.726 174.600 0.088 0.000 0.966 219 S CA 0.892 59.169 58.200 0.129 0.000 1.229 219 S CB -0.468 62.792 63.200 0.100 0.000 0.917 219 S HN 0.571 nan 8.310 nan 0.000 0.496 220 D N 1.012 121.467 120.400 0.091 0.000 2.514 220 D HA 0.540 5.180 4.640 0.000 0.000 0.267 220 D C -0.272 176.079 176.300 0.085 0.000 1.165 220 D CA -0.293 53.746 54.000 0.065 0.000 0.958 220 D CB 0.058 40.879 40.800 0.034 0.000 0.992 220 D HN 0.439 nan 8.370 nan 0.000 0.506 221 I N 1.723 122.338 120.570 0.076 0.000 2.412 221 I HA 0.479 4.649 4.170 0.000 0.000 0.296 221 I C -0.411 175.732 176.117 0.045 0.000 0.987 221 I CA -0.932 60.408 61.300 0.067 0.000 1.180 221 I CB 2.207 40.244 38.000 0.062 0.000 1.340 221 I HN -0.016 nan 8.210 nan 0.000 0.455 222 V N 5.273 125.208 119.914 0.036 0.000 2.969 222 V HA 0.820 4.941 4.120 0.000 0.000 0.304 222 V C -1.392 174.709 176.094 0.011 0.000 1.192 222 V CA -0.337 61.977 62.300 0.024 0.000 0.962 222 V CB 2.101 33.939 31.823 0.026 0.000 1.045 222 V HN 0.776 nan 8.190 nan 0.000 0.428 223 A N 6.335 129.158 122.820 0.004 0.000 2.267 223 A HA 0.796 5.116 4.320 0.000 0.000 0.315 223 A C -0.786 176.792 177.584 -0.011 0.000 1.297 223 A CA -0.551 51.481 52.037 -0.009 0.000 0.865 223 A CB 0.606 19.600 19.000 -0.010 0.000 1.165 223 A HN 0.945 nan 8.150 nan 0.000 0.513 224 L N 2.092 123.301 121.223 -0.023 0.000 2.506 224 L HA 0.182 4.522 4.340 0.000 0.000 0.281 224 L C 1.364 178.226 176.870 -0.014 0.000 1.228 224 L CA 0.879 55.707 54.840 -0.019 0.000 0.850 224 L CB 0.019 42.048 42.059 -0.050 0.000 1.110 224 L HN 0.806 nan 8.230 nan 0.000 0.496 225 S N 0.128 115.828 115.700 0.002 0.000 2.693 225 S HA 0.365 4.835 4.470 0.000 0.000 0.276 225 S C 1.200 175.804 174.600 0.006 0.000 1.192 225 S CA -0.274 57.928 58.200 0.003 0.000 0.994 225 S CB 1.201 64.407 63.200 0.010 0.000 1.012 225 S HN 0.532 nan 8.310 nan 0.000 0.550 226 S N 1.352 117.054 115.700 0.004 0.000 2.381 226 S HA -0.220 4.250 4.470 0.000 0.000 0.230 226 S C 1.723 176.336 174.600 0.023 0.000 1.052 226 S CA 2.198 60.403 58.200 0.007 0.000 1.068 226 S CB -0.823 62.380 63.200 0.005 0.000 0.918 226 S HN 0.834 nan 8.310 nan 0.000 0.448 227 E N 1.432 121.649 120.200 0.028 0.000 2.013 227 E HA -0.174 4.176 4.350 0.000 0.000 0.202 227 E C 2.096 178.738 176.600 0.070 0.000 1.018 227 E CA 1.552 57.976 56.400 0.040 0.000 0.834 227 E CB -0.514 29.206 29.700 0.033 0.000 0.770 227 E HN 0.606 nan 8.360 nan 0.000 0.459 228 E N 0.234 120.481 120.200 0.079 0.000 2.147 228 E HA -0.230 4.120 4.350 0.000 0.000 0.199 228 E C 2.165 178.897 176.600 0.221 0.000 1.005 228 E CA 1.336 57.821 56.400 0.142 0.000 0.810 228 E CB -0.341 29.421 29.700 0.104 0.000 0.736 228 E HN 0.321 nan 8.360 nan 0.000 0.460 229 I N 0.822 121.453 120.570 0.102 0.000 2.206 229 I HA -0.202 3.968 4.170 0.000 0.000 0.239 229 I C 2.413 178.607 176.117 0.127 0.000 1.078 229 I CA 0.918 62.258 61.300 0.067 0.000 1.367 229 I CB -0.427 37.566 38.000 -0.013 0.000 1.078 229 I HN 0.060 nan 8.210 nan 0.000 0.413 230 N N 1.156 119.903 118.700 0.078 0.000 2.091 230 N HA -0.276 4.464 4.740 0.000 0.000 0.193 230 N C 1.881 177.438 175.510 0.079 0.000 1.021 230 N CA 1.833 54.920 53.050 0.062 0.000 0.862 230 N CB -0.085 38.425 38.487 0.038 0.000 1.018 230 N HN 0.337 nan 8.380 nan 0.000 0.429 231 Q N -1.413 118.446 119.800 0.099 0.000 2.020 231 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 231 Q C 1.764 177.798 176.000 0.057 0.000 0.982 231 Q CA 1.784 57.622 55.803 0.059 0.000 0.838 231 Q CB -0.304 28.458 28.738 0.041 0.000 0.899 231 Q HN 0.542 nan 8.270 nan 0.000 0.423 232 Y N 0.037 120.339 120.300 0.003 0.000 2.193 232 Y HA -0.269 4.281 4.550 0.000 0.000 0.285 232 Y C 2.295 178.196 175.900 0.001 0.000 1.166 232 Y CA 1.181 59.283 58.100 0.005 0.000 1.181 232 Y CB -0.401 38.062 38.460 0.005 0.000 0.976 232 Y HN -0.053 nan 8.280 nan 0.000 0.520 233 V N -1.085 118.923 119.914 0.156 0.000 2.295 233 V HA -0.320 3.800 4.120 0.000 0.000 0.246 233 V C 2.206 178.327 176.094 0.046 0.000 1.049 233 V CA 2.320 64.666 62.300 0.078 0.000 1.024 233 V CB -1.237 30.615 31.823 0.048 0.000 0.648 233 V HN 0.404 nan 8.190 nan 0.000 0.447 234 T N -0.518 114.057 114.554 0.034 0.000 2.607 234 T HA -0.350 4.000 4.350 0.000 0.000 0.267 234 T C 1.948 176.650 174.700 0.004 0.000 1.049 234 T CA 2.205 64.313 62.100 0.013 0.000 1.162 234 T CB -0.346 68.525 68.868 0.005 0.000 0.863 234 T HN 0.533 nan 8.240 nan 0.000 0.424 235 Q N 0.091 119.884 119.800 -0.012 0.000 2.181 235 Q HA -0.100 4.240 4.340 0.000 0.000 0.205 235 Q C 2.255 178.254 176.000 -0.001 0.000 0.980 235 Q CA 1.315 57.102 55.803 -0.027 0.000 0.862 235 Q CB -0.295 28.396 28.738 -0.079 0.000 0.905 235 Q HN 0.584 nan 8.270 nan 0.000 0.429 236 I N 0.255 120.839 120.570 0.022 0.000 2.353 236 I HA -0.209 3.962 4.170 0.000 0.000 0.248 236 I C 1.878 178.014 176.117 0.032 0.000 1.119 236 I CA 0.992 62.316 61.300 0.040 0.000 1.417 236 I CB -0.238 37.799 38.000 0.061 0.000 1.078 236 I HN 0.214 nan 8.210 nan 0.000 0.421 237 E N 0.630 120.843 120.200 0.023 0.000 2.204 237 E HA -0.228 4.122 4.350 0.000 0.000 0.194 237 E C 2.096 178.705 176.600 0.015 0.000 0.989 237 E CA 0.836 57.247 56.400 0.018 0.000 0.824 237 E CB -0.031 29.677 29.700 0.012 0.000 0.756 237 E HN 0.590 nan 8.360 nan 0.000 0.477 238 Q N 0.306 120.113 119.800 0.012 0.000 2.187 238 Q HA -0.119 4.221 4.340 0.000 0.000 0.199 238 Q C 1.903 177.910 176.000 0.012 0.000 0.957 238 Q CA 0.631 56.438 55.803 0.008 0.000 0.857 238 Q CB 0.198 28.937 28.738 0.001 0.000 0.929 238 Q HN 0.193 nan 8.270 nan 0.000 0.453 239 E N 1.362 121.573 120.200 0.018 0.000 2.085 239 E HA -0.203 4.148 4.350 0.000 0.000 0.194 239 E C 1.702 178.317 176.600 0.026 0.000 0.994 239 E CA 1.262 57.676 56.400 0.024 0.000 0.801 239 E CB -0.080 29.642 29.700 0.037 0.000 0.743 239 E HN 0.373 nan 8.360 nan 0.000 0.453 240 K N 0.776 121.194 120.400 0.029 0.000 1.984 240 K HA -0.105 4.215 4.320 0.000 0.000 0.209 240 K C 2.417 179.029 176.600 0.020 0.000 1.046 240 K CA 1.123 57.427 56.287 0.028 0.000 0.934 240 K CB -0.196 32.322 32.500 0.030 0.000 0.717 240 K HN 0.099 nan 8.250 nan 0.000 0.438 241 Q N 1.196 121.006 119.800 0.016 0.000 2.096 241 Q HA -0.160 4.181 4.340 0.000 0.000 0.204 241 Q C 0.528 176.534 176.000 0.010 0.000 0.982 241 Q CA 1.199 57.009 55.803 0.011 0.000 0.850 241 Q CB -0.069 28.674 28.738 0.009 0.000 0.901 241 Q HN 0.337 nan 8.270 nan 0.000 0.422 242 E N 1.161 121.367 120.200 0.009 0.000 3.079 242 E HA -0.033 4.317 4.350 0.000 0.000 0.267 242 E C -0.101 176.504 176.600 0.008 0.000 1.509 242 E CA -0.000 56.404 56.400 0.007 0.000 1.630 242 E CB -0.132 29.571 29.700 0.006 0.000 1.373 242 E HN 0.185 nan 8.360 nan 0.000 0.439 243 Q N 0.000 119.805 119.800 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 0.009 0.000 1.022 243 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481