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 3d29_1_Q 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 0.000 174.935 174.900 0.058 0.000 0.946 7 G CA 0.000 45.126 45.100 0.043 0.000 0.502 8 Y N 3.723 124.010 120.300 -0.022 0.000 2.537 8 Y HA 0.435 4.985 4.550 -0.000 0.000 0.339 8 Y C 0.463 176.343 175.900 -0.033 0.000 1.066 8 Y CA -0.022 58.063 58.100 -0.024 0.000 1.357 8 Y CB 1.032 39.478 38.460 -0.024 0.000 1.175 8 Y HN 0.240 nan 8.280 nan 0.000 0.525 9 D N 4.428 124.499 120.400 -0.548 0.000 2.594 9 D HA 0.051 4.691 4.640 0.000 0.000 0.256 9 D C 0.008 176.039 176.300 -0.448 0.000 1.393 9 D CA -0.354 53.412 54.000 -0.390 0.000 0.797 9 D CB -0.093 40.587 40.800 -0.200 0.000 1.110 9 D HN 0.365 nan 8.370 nan 0.000 0.495 10 R N 0.995 121.039 120.500 -0.761 0.000 2.583 10 R HA 0.260 4.600 4.340 0.000 0.000 0.274 10 R C -0.115 176.041 176.300 -0.240 0.000 0.998 10 R CA 0.237 56.075 56.100 -0.437 0.000 1.081 10 R CB 0.664 30.715 30.300 -0.414 0.000 0.940 10 R HN 0.236 nan 8.270 nan 0.000 0.413 11 A N 6.147 128.883 122.820 -0.140 0.000 2.410 11 A HA 0.152 4.472 4.320 0.000 0.000 0.292 11 A C 1.317 178.865 177.584 -0.059 0.000 1.232 11 A CA -0.238 51.744 52.037 -0.092 0.000 0.893 11 A CB 0.043 19.002 19.000 -0.068 0.000 1.131 11 A HN 0.828 nan 8.150 nan 0.000 0.530 12 L N 1.739 122.934 121.223 -0.047 0.000 2.249 12 L HA 0.014 4.354 4.340 0.000 0.000 0.207 12 L C 1.722 178.571 176.870 -0.034 0.000 1.090 12 L CA 0.527 55.360 54.840 -0.011 0.000 0.802 12 L CB -0.190 41.883 42.059 0.023 0.000 0.947 12 L HN 0.660 nan 8.230 nan 0.000 0.453 13 S N -0.434 115.223 115.700 -0.072 0.000 3.574 13 S HA 0.024 4.494 4.470 0.000 0.000 0.212 13 S C 0.020 174.512 174.600 -0.179 0.000 1.056 13 S CA -0.301 57.825 58.200 -0.123 0.000 1.501 13 S CB 0.060 63.184 63.200 -0.127 0.000 0.931 13 S HN 0.393 nan 8.310 nan 0.000 0.630 14 D N 1.374 121.872 120.400 0.163 0.000 2.907 14 D HA 0.004 4.644 4.640 0.000 0.000 0.220 14 D C -0.735 175.813 176.300 0.413 0.000 1.098 14 D CA 0.680 54.763 54.000 0.138 0.000 1.286 14 D CB -1.380 39.425 40.800 0.009 0.000 1.188 14 D HN 0.130 nan 8.370 nan 0.000 0.446 15 F N -0.292 119.609 119.950 -0.080 0.000 2.608 15 F HA 0.348 4.875 4.527 0.000 0.000 0.309 15 F C 0.165 175.891 175.800 -0.124 0.000 1.103 15 F CA -1.137 56.794 58.000 -0.116 0.000 0.954 15 F CB 1.754 40.703 39.000 -0.085 0.000 1.267 15 F HN -0.042 nan 8.300 nan 0.000 0.444 16 S N 0.807 116.496 115.700 -0.018 0.000 2.681 16 S HA 0.546 5.016 4.470 0.000 0.000 0.299 16 S C -2.380 172.204 174.600 -0.027 0.000 1.113 16 S CA -1.692 56.482 58.200 -0.043 0.000 1.013 16 S CB 1.856 64.952 63.200 -0.174 0.000 1.076 16 S HN 0.369 nan 8.310 nan 0.000 0.534 17 P HA -0.209 nan 4.420 nan 0.000 0.225 17 P C 0.775 178.033 177.300 -0.070 0.000 1.138 17 P CA 1.231 64.320 63.100 -0.019 0.000 0.784 17 P CB -0.291 31.415 31.700 0.011 0.000 0.753 18 E N 0.008 120.157 120.200 -0.084 0.000 2.518 18 E HA -0.287 4.063 4.350 0.000 0.000 0.245 18 E C 1.121 177.611 176.600 -0.184 0.000 1.261 18 E CA 0.586 56.928 56.400 -0.097 0.000 0.993 18 E CB -1.472 28.182 29.700 -0.078 0.000 0.923 18 E HN 0.358 nan 8.360 nan 0.000 0.621 19 G N 0.524 109.236 108.800 -0.148 0.000 2.361 19 G HA2 -0.322 3.638 3.960 0.000 0.000 0.294 19 G HA3 -0.322 3.638 3.960 0.000 0.000 0.294 19 G C -0.244 174.767 174.900 0.185 0.000 1.004 19 G CA 1.070 46.185 45.100 0.024 0.000 0.870 19 G HN 0.676 nan 8.290 nan 0.000 0.510 20 H N -1.340 117.650 119.070 -0.133 0.000 2.573 20 H HA 0.533 5.089 4.556 0.000 0.000 0.351 20 H C -0.098 174.918 175.328 -0.521 0.000 1.163 20 H CA -1.406 54.442 56.048 -0.332 0.000 1.205 20 H CB 1.501 30.931 29.762 -0.554 0.000 1.605 20 H HN 0.026 nan 8.280 nan 0.000 0.525 21 I N 3.634 123.994 120.570 -0.349 0.000 2.412 21 I HA -0.022 4.148 4.170 0.000 0.000 0.279 21 I C 0.225 176.130 176.117 -0.353 0.000 1.063 21 I CA -0.235 60.815 61.300 -0.416 0.000 1.193 21 I CB -0.774 36.990 38.000 -0.393 0.000 1.370 21 I HN 0.630 nan 8.210 nan 0.000 0.479 22 F N 2.413 122.199 119.950 -0.273 0.000 2.120 22 F HA -0.218 4.309 4.527 0.000 0.000 0.300 22 F C 2.383 177.727 175.800 -0.762 0.000 1.095 22 F CA 1.470 59.114 58.000 -0.593 0.000 1.249 22 F CB -0.444 38.177 39.000 -0.632 0.000 0.995 22 F HN 0.442 nan 8.300 nan 0.000 0.480 23 Q N 0.037 119.696 119.800 -0.235 0.000 2.170 23 Q HA -0.122 4.218 4.340 0.000 0.000 0.203 23 Q C 2.585 178.546 176.000 -0.065 0.000 0.976 23 Q CA 1.174 56.906 55.803 -0.118 0.000 0.858 23 Q CB -0.763 27.952 28.738 -0.039 0.000 0.907 23 Q HN 0.325 nan 8.270 nan 0.000 0.433 24 V N 0.434 120.289 119.914 -0.098 0.000 2.379 24 V HA -0.201 3.919 4.120 0.000 0.000 0.245 24 V C 2.130 178.214 176.094 -0.017 0.000 1.044 24 V CA 1.644 63.915 62.300 -0.048 0.000 1.036 24 V CB -0.381 31.394 31.823 -0.080 0.000 0.664 24 V HN 0.312 nan 8.190 nan 0.000 0.453 25 E N -0.653 119.513 120.200 -0.056 0.000 2.051 25 E HA -0.201 4.149 4.350 0.000 0.000 0.192 25 E C 2.171 178.880 176.600 0.182 0.000 0.991 25 E CA 1.436 57.852 56.400 0.027 0.000 0.799 25 E CB -0.134 29.583 29.700 0.028 0.000 0.748 25 E HN 0.649 nan 8.360 nan 0.000 0.449 26 Y N -0.206 120.142 120.300 0.081 0.000 2.421 26 Y HA -0.025 4.525 4.550 0.000 0.000 0.292 26 Y C 2.051 177.973 175.900 0.037 0.000 1.136 26 Y CA 0.585 58.715 58.100 0.051 0.000 1.255 26 Y CB -0.963 37.525 38.460 0.047 0.000 0.991 26 Y HN 0.082 nan 8.280 nan 0.000 0.552 27 A N -0.307 122.621 122.820 0.180 0.000 1.968 27 A HA -0.082 4.238 4.320 0.000 0.000 0.217 27 A C 2.338 179.982 177.584 0.100 0.000 1.169 27 A CA 0.941 53.048 52.037 0.117 0.000 0.638 27 A CB -0.887 18.164 19.000 0.085 0.000 0.812 27 A HN 0.439 nan 8.150 nan 0.000 0.446 28 L N -0.615 120.665 121.223 0.096 0.000 2.156 28 L HA -0.113 4.227 4.340 0.000 0.000 0.208 28 L C 2.445 179.358 176.870 0.071 0.000 1.095 28 L CA 0.851 55.735 54.840 0.073 0.000 0.770 28 L CB -0.276 41.819 42.059 0.060 0.000 0.914 28 L HN 0.306 nan 8.230 nan 0.000 0.439 29 E N 0.074 120.330 120.200 0.094 0.000 2.153 29 E HA -0.206 4.144 4.350 0.000 0.000 0.194 29 E C 2.216 178.842 176.600 0.044 0.000 0.988 29 E CA 1.291 57.729 56.400 0.064 0.000 0.811 29 E CB -0.199 29.537 29.700 0.060 0.000 0.746 29 E HN 0.480 nan 8.360 nan 0.000 0.466 30 A N 0.744 123.599 122.820 0.059 0.000 1.969 30 A HA -0.098 4.222 4.320 0.000 0.000 0.218 30 A C 2.568 180.182 177.584 0.051 0.000 1.169 30 A CA 1.142 53.209 52.037 0.050 0.000 0.635 30 A CB -0.406 18.631 19.000 0.063 0.000 0.810 30 A HN 0.139 nan 8.150 nan 0.000 0.445 31 V N 0.265 120.212 119.914 0.055 0.000 2.379 31 V HA -0.237 3.883 4.120 0.000 0.000 0.245 31 V C 2.351 178.457 176.094 0.019 0.000 1.044 31 V CA 2.160 64.489 62.300 0.047 0.000 1.036 31 V CB -0.648 31.202 31.823 0.044 0.000 0.664 31 V HN 0.535 nan 8.190 nan 0.000 0.453 32 K N 0.150 120.559 120.400 0.016 0.000 2.103 32 K HA -0.212 4.108 4.320 0.000 0.000 0.207 32 K C 2.311 178.908 176.600 -0.006 0.000 1.048 32 K CA 1.509 57.797 56.287 0.001 0.000 0.930 32 K CB -0.252 32.252 32.500 0.007 0.000 0.716 32 K HN 0.324 nan 8.250 nan 0.000 0.444 33 R N 1.369 121.871 120.500 0.002 0.000 2.236 33 R HA -0.021 4.319 4.340 0.000 0.000 0.208 33 R C 0.653 176.949 176.300 -0.007 0.000 1.036 33 R CA 0.333 56.431 56.100 -0.004 0.000 1.001 33 R CB -0.031 30.270 30.300 0.001 0.000 0.896 33 R HN 0.100 nan 8.270 nan 0.000 0.464 34 G N 0.559 109.357 108.800 -0.004 0.000 2.569 34 G HA2 0.084 4.044 3.960 0.000 0.000 0.249 34 G HA3 0.084 4.044 3.960 0.000 0.000 0.249 34 G C -0.303 174.563 174.900 -0.056 0.000 1.216 34 G CA -0.102 44.988 45.100 -0.017 0.000 0.845 34 G HN 0.354 nan 8.290 nan 0.000 0.568 35 T N -1.766 112.738 114.554 -0.083 0.000 2.937 35 T HA 0.074 4.424 4.350 0.000 0.000 0.316 35 T C 0.798 175.420 174.700 -0.130 0.000 1.079 35 T CA -0.477 61.560 62.100 -0.104 0.000 1.131 35 T CB 0.410 69.205 68.868 -0.123 0.000 1.000 35 T HN 0.675 nan 8.240 nan 0.000 0.549 36 C N 3.035 122.267 119.300 -0.114 0.000 2.676 36 C HA 0.635 5.095 4.460 0.000 0.000 0.416 36 C C 0.623 175.525 174.990 -0.147 0.000 1.299 36 C CA 0.332 59.278 59.018 -0.119 0.000 2.048 36 C CB -1.544 26.136 27.740 -0.101 0.000 2.713 36 C HN 1.227 nan 8.230 nan 0.000 0.624 37 A N 4.569 127.301 122.820 -0.147 0.000 2.455 37 A HA 0.757 5.077 4.320 0.000 0.000 0.300 37 A C -0.968 176.534 177.584 -0.137 0.000 1.040 37 A CA -0.363 51.581 52.037 -0.155 0.000 0.697 37 A CB 1.542 20.430 19.000 -0.186 0.000 1.265 37 A HN 1.754 nan 8.150 nan 0.000 0.407 38 V N 0.785 120.626 119.914 -0.122 0.000 3.049 38 V HA 0.953 5.073 4.120 0.000 0.000 0.309 38 V C -0.272 175.766 176.094 -0.094 0.000 1.148 38 V CA 0.425 62.656 62.300 -0.114 0.000 0.990 38 V CB 2.356 34.124 31.823 -0.091 0.000 1.039 38 V HN 1.887 nan 8.190 nan 0.000 0.430 39 G N 3.299 112.042 108.800 -0.096 0.000 2.719 39 G HA2 0.683 4.643 3.960 0.000 0.000 0.298 39 G HA3 0.683 4.643 3.960 0.000 0.000 0.298 39 G C -1.306 173.560 174.900 -0.058 0.000 1.433 39 G CA -0.002 45.057 45.100 -0.069 0.000 1.034 39 G HN 1.646 nan 8.290 nan 0.000 0.517 40 V N -0.322 119.584 119.914 -0.014 0.000 2.709 40 V HA 0.837 4.957 4.120 0.000 0.000 0.308 40 V C -0.483 175.653 176.094 0.070 0.000 1.062 40 V CA -1.343 60.971 62.300 0.023 0.000 0.901 40 V CB 1.771 33.665 31.823 0.118 0.000 1.003 40 V HN 0.934 nan 8.190 nan 0.000 0.425 41 K N 3.561 124.014 120.400 0.089 0.000 2.213 41 K HA 0.785 5.105 4.320 0.000 0.000 0.270 41 K C 0.325 177.053 176.600 0.213 0.000 1.002 41 K CA -0.086 56.265 56.287 0.107 0.000 0.868 41 K CB 1.856 34.376 32.500 0.033 0.000 1.093 41 K HN 0.962 nan 8.250 nan 0.000 0.454 42 G N 1.840 110.739 108.800 0.166 0.000 2.582 42 G HA2 0.013 3.973 3.960 0.000 0.000 0.232 42 G HA3 0.013 3.973 3.960 0.000 0.000 0.232 42 G C 0.182 175.164 174.900 0.137 0.000 1.458 42 G CA -0.504 44.684 45.100 0.147 0.000 1.062 42 G HN 0.731 nan 8.290 nan 0.000 0.566 43 K N -0.056 120.411 120.400 0.111 0.000 2.361 43 K HA 0.043 4.363 4.320 0.000 0.000 0.194 43 K C 0.470 177.155 176.600 0.143 0.000 1.032 43 K CA 0.652 57.003 56.287 0.106 0.000 1.048 43 K CB 0.066 32.604 32.500 0.063 0.000 0.842 43 K HN 0.575 nan 8.250 nan 0.000 0.526 44 N N 0.119 118.921 118.700 0.170 0.000 2.381 44 N HA 0.055 4.795 4.740 0.000 0.000 0.257 44 N C -0.470 175.210 175.510 0.284 0.000 1.409 44 N CA -0.229 52.933 53.050 0.186 0.000 0.836 44 N CB -0.536 37.993 38.487 0.072 0.000 1.384 44 N HN 0.227 nan 8.380 nan 0.000 0.490 45 C N -2.189 117.362 119.300 0.418 0.000 3.167 45 C HA 0.825 5.285 4.460 0.000 0.000 0.348 45 C C -1.660 173.484 174.990 0.256 0.000 1.394 45 C CA -0.649 58.648 59.018 0.465 0.000 1.204 45 C CB 1.257 29.140 27.740 0.238 0.000 1.467 45 C HN -0.050 nan 8.230 nan 0.000 0.446 46 V N 0.629 120.646 119.914 0.172 0.000 2.888 46 V HA 0.791 4.911 4.120 0.000 0.000 0.309 46 V C -0.637 175.490 176.094 0.055 0.000 1.114 46 V CA -0.402 61.929 62.300 0.051 0.000 0.940 46 V CB 1.634 33.418 31.823 -0.066 0.000 1.021 46 V HN 1.002 nan 8.190 nan 0.000 0.426 47 V N 4.769 124.701 119.914 0.031 0.000 2.680 47 V HA 0.613 4.733 4.120 0.000 0.000 0.309 47 V C -0.636 175.449 176.094 -0.016 0.000 1.052 47 V CA -0.620 61.685 62.300 0.009 0.000 0.908 47 V CB 2.105 33.926 31.823 -0.002 0.000 1.001 47 V HN 0.667 nan 8.190 nan 0.000 0.431 48 L N 3.145 124.350 121.223 -0.029 0.000 2.381 48 L HA 0.864 5.204 4.340 0.000 0.000 0.274 48 L C 0.281 177.113 176.870 -0.062 0.000 0.988 48 L CA -0.347 54.465 54.840 -0.046 0.000 0.824 48 L CB 2.115 44.150 42.059 -0.040 0.000 1.263 48 L HN 0.816 nan 8.230 nan 0.000 0.410 49 G N 1.728 110.482 108.800 -0.077 0.000 2.542 49 G HA2 0.660 4.620 3.960 0.000 0.000 0.311 49 G HA3 0.660 4.620 3.960 0.000 0.000 0.311 49 G C -1.293 173.545 174.900 -0.104 0.000 1.298 49 G CA -0.290 44.757 45.100 -0.089 0.000 0.973 49 G HN 0.617 nan 8.290 nan 0.000 0.487 50 C N 0.642 119.877 119.300 -0.109 0.000 2.802 50 C HA 0.725 5.185 4.460 0.000 0.000 0.307 50 C C 0.052 174.973 174.990 -0.114 0.000 1.222 50 C CA -0.965 57.974 59.018 -0.132 0.000 1.580 50 C CB 1.624 29.268 27.740 -0.161 0.000 2.119 50 C HN 0.955 nan 8.230 nan 0.000 0.479 51 E N 1.164 121.293 120.200 -0.119 0.000 2.248 51 E HA 0.636 4.986 4.350 0.000 0.000 0.272 51 E C -0.916 175.629 176.600 -0.091 0.000 1.008 51 E CA -0.608 55.734 56.400 -0.096 0.000 0.856 51 E CB 0.990 30.636 29.700 -0.090 0.000 1.120 51 E HN 0.553 nan 8.360 nan 0.000 0.397 52 R N 2.164 122.622 120.500 -0.069 0.000 2.338 52 R HA 0.313 4.653 4.340 0.000 0.000 0.317 52 R C 0.226 176.498 176.300 -0.047 0.000 0.968 52 R CA -0.812 55.253 56.100 -0.057 0.000 0.849 52 R CB 1.612 31.885 30.300 -0.044 0.000 1.128 52 R HN 0.503 nan 8.270 nan 0.000 0.448 53 R N 0.656 121.130 120.500 -0.044 0.000 2.980 53 R HA 0.001 4.341 4.340 0.000 0.000 0.285 53 R C -0.086 176.199 176.300 -0.026 0.000 1.072 53 R CA 0.679 56.758 56.100 -0.034 0.000 1.203 53 R CB 0.418 30.702 30.300 -0.027 0.000 1.163 53 R HN 0.558 nan 8.270 nan 0.000 0.545 54 S N -1.150 114.537 115.700 -0.022 0.000 3.067 54 S HA 0.047 4.517 4.470 0.000 0.000 0.253 54 S C 0.595 175.186 174.600 -0.014 0.000 0.942 54 S CA -0.347 57.843 58.200 -0.018 0.000 1.197 54 S CB 0.903 64.091 63.200 -0.019 0.000 1.143 54 S HN 0.690 nan 8.310 nan 0.000 0.638 55 T N 2.371 116.917 114.554 -0.013 0.000 2.897 55 T HA 0.052 4.402 4.350 0.000 0.000 0.271 55 T C 0.169 174.864 174.700 -0.008 0.000 1.084 55 T CA 1.118 63.212 62.100 -0.011 0.000 1.123 55 T CB -0.031 68.831 68.868 -0.010 0.000 0.865 55 T HN 0.146 nan 8.240 nan 0.000 0.496 56 L N 0.708 121.926 121.223 -0.008 0.000 2.526 56 L HA 0.522 4.862 4.340 0.000 0.000 0.263 56 L C -0.750 176.116 176.870 -0.006 0.000 0.943 56 L CA -0.854 53.983 54.840 -0.006 0.000 0.859 56 L CB 2.161 44.218 42.059 -0.004 0.000 1.313 56 L HN -0.167 nan 8.230 nan 0.000 0.406 57 K N 4.019 124.415 120.400 -0.006 0.000 2.545 57 K HA 0.627 4.947 4.320 0.000 0.000 0.252 57 K C -0.891 175.706 176.600 -0.004 0.000 0.948 57 K CA -0.381 55.902 56.287 -0.006 0.000 0.827 57 K CB 1.632 34.128 32.500 -0.007 0.000 1.128 57 K HN 0.492 nan 8.250 nan 0.000 0.429 58 L N 3.086 124.307 121.223 -0.003 0.000 4.886 58 L HA 0.027 4.367 4.340 0.000 0.000 0.518 58 L C -0.874 175.995 176.870 -0.001 0.000 0.845 58 L CA 0.370 55.209 54.840 -0.002 0.000 2.020 58 L CB -0.426 41.632 42.059 -0.002 0.000 1.591 58 L HN 0.640 nan 8.230 nan 0.000 0.535 59 Q N -0.434 119.365 119.800 -0.001 0.000 2.318 59 Q HA 0.380 4.720 4.340 0.000 0.000 0.222 59 Q C -0.314 175.687 176.000 0.001 0.000 1.003 59 Q CA -0.343 55.460 55.803 0.000 0.000 0.936 59 Q CB 0.970 29.709 28.738 0.000 0.000 1.204 59 Q HN 0.118 nan 8.270 nan 0.000 0.524 60 D N 1.100 121.502 120.400 0.002 0.000 2.485 60 D HA 0.038 4.678 4.640 0.000 0.000 0.229 60 D C -0.165 176.137 176.300 0.004 0.000 1.101 60 D CA -0.423 53.579 54.000 0.003 0.000 0.906 60 D CB 0.523 41.325 40.800 0.004 0.000 1.019 60 D HN 0.571 nan 8.370 nan 0.000 0.516 61 T N 2.156 116.712 114.554 0.002 0.000 4.118 61 T HA -0.091 4.259 4.350 0.000 0.000 0.256 61 T C 2.152 176.855 174.700 0.004 0.000 1.009 61 T CA 0.084 62.185 62.100 0.002 0.000 0.971 61 T CB -1.509 67.359 68.868 -0.000 0.000 1.185 61 T HN 0.627 nan 8.240 nan 0.000 0.649 62 I N -1.692 118.882 120.570 0.008 0.000 2.482 62 I HA -0.294 3.876 4.170 0.000 0.000 0.253 62 I C 0.747 176.871 176.117 0.012 0.000 0.964 62 I CA 1.328 62.634 61.300 0.010 0.000 1.343 62 I CB -2.446 35.559 38.000 0.009 0.000 1.017 62 I HN 0.242 nan 8.210 nan 0.000 0.446 63 T N 5.398 119.959 114.554 0.012 0.000 2.831 63 T HA 0.155 4.505 4.350 0.000 0.000 0.291 63 T C -1.764 172.948 174.700 0.020 0.000 0.981 63 T CA -0.513 61.596 62.100 0.015 0.000 1.174 63 T CB -0.007 68.868 68.868 0.012 0.000 0.929 63 T HN 0.412 nan 8.240 nan 0.000 0.532 64 P HA 0.036 nan 4.420 nan 0.000 0.261 64 P C 0.184 177.511 177.300 0.045 0.000 1.173 64 P CA -0.167 62.957 63.100 0.039 0.000 0.760 64 P CB 0.411 32.141 31.700 0.049 0.000 0.783 65 S N 2.369 118.093 115.700 0.040 0.000 2.641 65 S HA 0.208 4.678 4.470 0.000 0.000 0.261 65 S C 1.025 175.657 174.600 0.053 0.000 1.257 65 S CA -0.294 57.924 58.200 0.030 0.000 0.983 65 S CB 1.048 64.259 63.200 0.019 0.000 0.990 65 S HN 0.330 nan 8.310 nan 0.000 0.572 66 K N -0.646 119.757 120.400 0.006 0.000 2.361 66 K HA 0.365 4.685 4.320 0.000 0.000 0.194 66 K C -0.555 176.051 176.600 0.011 0.000 1.032 66 K CA 0.121 56.389 56.287 -0.031 0.000 1.048 66 K CB 0.206 32.592 32.500 -0.190 0.000 0.842 66 K HN 0.508 nan 8.250 nan 0.000 0.526 67 V N 1.435 121.359 119.914 0.016 0.000 2.347 67 V HA 0.347 4.467 4.120 0.000 0.000 0.280 67 V C -0.514 175.607 176.094 0.045 0.000 1.021 67 V CA -0.762 61.553 62.300 0.024 0.000 0.847 67 V CB 1.429 33.250 31.823 -0.002 0.000 0.990 67 V HN 0.008 nan 8.190 nan 0.000 0.444 68 S N 4.320 120.055 115.700 0.059 0.000 2.501 68 S HA 0.514 4.984 4.470 0.000 0.000 0.301 68 S C -0.304 174.308 174.600 0.020 0.000 1.096 68 S CA -0.903 57.322 58.200 0.042 0.000 1.063 68 S CB 1.413 64.640 63.200 0.046 0.000 1.042 68 S HN 0.641 nan 8.310 nan 0.000 0.494 69 K N 2.446 122.855 120.400 0.015 0.000 2.258 69 K HA 0.318 4.638 4.320 0.000 0.000 0.284 69 K C 0.349 176.948 176.600 -0.002 0.000 1.051 69 K CA -0.506 55.785 56.287 0.006 0.000 0.923 69 K CB 0.621 33.131 32.500 0.018 0.000 1.046 69 K HN 0.419 nan 8.250 nan 0.000 0.474 70 I N 0.858 121.414 120.570 -0.023 0.000 2.585 70 I HA 0.008 4.178 4.170 0.000 0.000 0.254 70 I C 0.769 176.878 176.117 -0.013 0.000 1.129 70 I CA 1.128 62.413 61.300 -0.025 0.000 1.455 70 I CB -0.432 37.540 38.000 -0.048 0.000 1.111 70 I HN 0.672 nan 8.210 nan 0.000 0.433 71 D N -1.062 119.325 120.400 -0.022 0.000 2.752 71 D HA 0.172 4.812 4.640 0.000 0.000 0.313 71 D C 0.779 177.127 176.300 0.079 0.000 1.225 71 D CA 0.234 54.264 54.000 0.049 0.000 0.976 71 D CB 1.517 42.384 40.800 0.111 0.000 1.443 71 D HN -0.083 nan 8.370 nan 0.000 0.515 72 S N -0.591 115.217 115.700 0.179 0.000 2.555 72 S HA -0.115 4.355 4.470 0.000 0.000 0.230 72 S C 1.166 175.895 174.600 0.216 0.000 0.978 72 S CA 0.922 59.218 58.200 0.159 0.000 0.934 72 S CB -0.473 62.804 63.200 0.128 0.000 0.766 72 S HN 0.592 nan 8.310 nan 0.000 0.533 73 H N -0.737 118.368 119.070 0.059 0.000 2.923 73 H HA 0.578 5.134 4.556 0.000 0.000 0.268 73 H C -0.461 174.926 175.328 0.098 0.000 1.148 73 H CA -0.459 55.646 56.048 0.095 0.000 1.146 73 H CB -0.305 29.518 29.762 0.102 0.000 1.607 73 H HN 0.273 nan 8.280 nan 0.000 0.566 74 V N 1.866 121.607 119.914 -0.288 0.000 2.808 74 V HA 0.453 4.573 4.120 0.000 0.000 0.308 74 V C -0.127 175.902 176.094 -0.110 0.000 1.099 74 V CA -0.841 61.307 62.300 -0.253 0.000 0.920 74 V CB 2.209 33.780 31.823 -0.420 0.000 1.014 74 V HN 0.284 nan 8.190 nan 0.000 0.425 75 V N 2.552 122.431 119.914 -0.058 0.000 3.074 75 V HA 0.882 5.002 4.120 0.000 0.000 0.314 75 V C -0.999 175.086 176.094 -0.016 0.000 1.117 75 V CA -0.998 61.288 62.300 -0.024 0.000 1.014 75 V CB 2.208 34.031 31.823 -0.001 0.000 1.057 75 V HN 0.869 nan 8.190 nan 0.000 0.438 76 L N 2.427 123.653 121.223 0.004 0.000 2.464 76 L HA 0.879 5.219 4.340 0.000 0.000 0.266 76 L C -0.294 176.616 176.870 0.067 0.000 0.965 76 L CA -0.008 54.845 54.840 0.022 0.000 0.833 76 L CB 2.166 44.228 42.059 0.006 0.000 1.296 76 L HN 1.171 nan 8.230 nan 0.000 0.405 77 S N 2.874 118.614 115.700 0.067 0.000 2.677 77 S HA 0.889 5.359 4.470 0.000 0.000 0.304 77 S C -0.724 173.960 174.600 0.140 0.000 1.108 77 S CA -0.595 57.648 58.200 0.071 0.000 0.944 77 S CB 2.031 65.204 63.200 -0.045 0.000 1.127 77 S HN 0.748 nan 8.310 nan 0.000 0.511 78 F N -1.847 118.071 119.950 -0.054 0.000 2.745 78 F HA 0.875 5.402 4.527 0.000 0.000 0.316 78 F C -1.223 174.548 175.800 -0.049 0.000 1.155 78 F CA -0.869 57.098 58.000 -0.056 0.000 0.937 78 F CB 1.216 40.183 39.000 -0.055 0.000 1.361 78 F HN 0.573 nan 8.300 nan 0.000 0.472 79 S N 0.344 116.065 115.700 0.036 0.000 2.575 79 S HA 0.868 5.338 4.470 0.000 0.000 0.278 79 S C -0.227 174.488 174.600 0.192 0.000 1.139 79 S CA -0.129 58.048 58.200 -0.038 0.000 0.954 79 S CB 1.212 64.371 63.200 -0.068 0.000 1.054 79 S HN 1.714 nan 8.310 nan 0.000 0.483 80 G N 1.657 110.574 108.800 0.195 0.000 2.270 80 G HA2 0.041 4.001 3.960 0.000 0.000 0.268 80 G HA3 0.041 4.001 3.960 0.000 0.000 0.268 80 G C -1.630 173.411 174.900 0.234 0.000 1.312 80 G CA -1.168 44.046 45.100 0.190 0.000 1.050 80 G HN 0.696 nan 8.290 nan 0.000 0.474 81 L N 1.595 122.910 121.223 0.154 0.000 2.513 81 L HA 0.137 4.477 4.340 0.000 0.000 0.272 81 L C 1.722 178.654 176.870 0.103 0.000 1.187 81 L CA 0.062 54.968 54.840 0.110 0.000 0.895 81 L CB 0.208 42.302 42.059 0.058 0.000 1.147 81 L HN 0.678 nan 8.230 nan 0.000 0.483 82 N N 2.511 121.293 118.700 0.137 0.000 2.106 82 N HA -0.164 4.576 4.740 0.000 0.000 0.188 82 N C 1.891 177.365 175.510 -0.060 0.000 1.029 82 N CA 1.092 54.202 53.050 0.100 0.000 0.848 82 N CB -0.004 38.580 38.487 0.162 0.000 1.007 82 N HN 0.834 nan 8.380 nan 0.000 0.423 83 A N 1.597 124.408 122.820 -0.015 0.000 1.917 83 A HA -0.223 4.097 4.320 0.000 0.000 0.219 83 A C 1.651 179.206 177.584 -0.048 0.000 1.182 83 A CA 1.880 53.900 52.037 -0.027 0.000 0.633 83 A CB -0.502 18.494 19.000 -0.007 0.000 0.819 83 A HN 0.162 nan 8.150 nan 0.000 0.448 84 D N -0.106 120.273 120.400 -0.035 0.000 2.117 84 D HA -0.130 4.510 4.640 0.000 0.000 0.197 84 D C 2.489 178.749 176.300 -0.067 0.000 0.987 84 D CA 1.789 55.807 54.000 0.030 0.000 0.829 84 D CB -0.356 40.507 40.800 0.104 0.000 0.961 84 D HN 0.599 nan 8.370 nan 0.000 0.460 85 S N 0.381 115.884 115.700 -0.328 0.000 2.399 85 S HA -0.160 4.310 4.470 0.000 0.000 0.231 85 S C 1.914 176.281 174.600 -0.388 0.000 1.022 85 S CA 0.595 58.434 58.200 -0.602 0.000 0.983 85 S CB -0.249 62.001 63.200 -1.584 0.000 0.803 85 S HN 0.177 nan 8.310 nan 0.000 0.480 86 R N 0.608 120.956 120.500 -0.254 0.000 2.091 86 R HA -0.022 4.318 4.340 0.000 0.000 0.238 86 R C 2.266 178.505 176.300 -0.101 0.000 1.136 86 R CA 1.644 57.659 56.100 -0.141 0.000 0.959 86 R CB -0.654 29.601 30.300 -0.076 0.000 0.856 86 R HN 0.425 nan 8.270 nan 0.000 0.437 87 I N 1.225 121.756 120.570 -0.064 0.000 2.163 87 I HA -0.275 3.895 4.170 0.000 0.000 0.243 87 I C 2.464 178.515 176.117 -0.111 0.000 1.085 87 I CA 1.492 62.783 61.300 -0.015 0.000 1.347 87 I CB -1.027 37.051 38.000 0.130 0.000 1.044 87 I HN 0.206 nan 8.210 nan 0.000 0.408 88 L N 0.150 121.213 121.223 -0.268 0.000 2.083 88 L HA -0.195 4.145 4.340 0.000 0.000 0.209 88 L C 2.608 179.353 176.870 -0.208 0.000 1.083 88 L CA 1.310 55.918 54.840 -0.387 0.000 0.752 88 L CB -0.398 41.324 42.059 -0.562 0.000 0.899 88 L HN 0.156 nan 8.230 nan 0.000 0.433 89 I N -0.328 120.140 120.570 -0.171 0.000 2.315 89 I HA -0.254 3.916 4.170 0.000 0.000 0.248 89 I C 2.600 178.690 176.117 -0.046 0.000 1.117 89 I CA 0.980 62.221 61.300 -0.098 0.000 1.404 89 I CB -0.143 37.800 38.000 -0.095 0.000 1.071 89 I HN 0.246 nan 8.210 nan 0.000 0.419 90 E N 1.728 121.904 120.200 -0.039 0.000 2.051 90 E HA -0.215 4.135 4.350 0.000 0.000 0.192 90 E C 2.062 178.675 176.600 0.022 0.000 0.991 90 E CA 1.648 58.044 56.400 -0.005 0.000 0.799 90 E CB -0.051 29.649 29.700 0.001 0.000 0.748 90 E HN 0.259 nan 8.360 nan 0.000 0.449 91 K N 0.005 120.427 120.400 0.037 0.000 2.063 91 K HA -0.112 4.208 4.320 0.000 0.000 0.208 91 K C 2.214 178.927 176.600 0.188 0.000 1.048 91 K CA 1.223 57.585 56.287 0.126 0.000 0.928 91 K CB -0.301 32.281 32.500 0.137 0.000 0.713 91 K HN 0.217 nan 8.250 nan 0.000 0.442 92 A N 1.704 124.615 122.820 0.151 0.000 1.902 92 A HA -0.182 4.138 4.320 0.000 0.000 0.217 92 A C 2.119 179.717 177.584 0.023 0.000 1.181 92 A CA 1.358 53.474 52.037 0.133 0.000 0.623 92 A CB -0.399 18.637 19.000 0.061 0.000 0.818 92 A HN 0.220 nan 8.150 nan 0.000 0.443 93 R N -0.814 119.694 120.500 0.013 0.000 2.081 93 R HA -0.075 4.265 4.340 0.000 0.000 0.235 93 R C 2.057 178.355 176.300 -0.004 0.000 1.131 93 R CA 1.429 57.530 56.100 0.002 0.000 0.960 93 R CB -0.573 29.729 30.300 0.004 0.000 0.856 93 R HN 0.376 nan 8.270 nan 0.000 0.436 94 V N 1.153 121.067 119.914 -0.001 0.000 2.287 94 V HA -0.260 3.860 4.120 0.000 0.000 0.248 94 V C 2.276 178.340 176.094 -0.049 0.000 1.053 94 V CA 2.163 64.457 62.300 -0.009 0.000 1.027 94 V CB -0.448 31.382 31.823 0.012 0.000 0.646 94 V HN 0.325 nan 8.190 nan 0.000 0.447 95 E N 0.762 120.887 120.200 -0.124 0.000 2.110 95 E HA -0.168 4.182 4.350 0.000 0.000 0.193 95 E C 2.056 178.596 176.600 -0.100 0.000 0.988 95 E CA 1.612 57.864 56.400 -0.247 0.000 0.804 95 E CB -0.456 28.796 29.700 -0.748 0.000 0.745 95 E HN 0.520 nan 8.360 nan 0.000 0.458 96 A N 0.391 123.178 122.820 -0.055 0.000 1.902 96 A HA -0.196 4.124 4.320 0.000 0.000 0.217 96 A C 2.140 179.743 177.584 0.031 0.000 1.181 96 A CA 1.565 53.602 52.037 0.000 0.000 0.623 96 A CB -0.490 18.516 19.000 0.010 0.000 0.818 96 A HN 0.241 nan 8.150 nan 0.000 0.443 97 Q N -0.447 119.361 119.800 0.013 0.000 2.083 97 Q HA -0.104 4.236 4.340 0.000 0.000 0.198 97 Q C 2.466 178.471 176.000 0.008 0.000 0.969 97 Q CA 1.601 57.414 55.803 0.015 0.000 0.838 97 Q CB -0.759 27.983 28.738 0.008 0.000 0.900 97 Q HN 0.655 nan 8.270 nan 0.000 0.436 98 S N 0.115 115.813 115.700 -0.004 0.000 2.368 98 S HA -0.193 4.277 4.470 0.000 0.000 0.225 98 S C 1.916 176.504 174.600 -0.019 0.000 1.030 98 S CA 1.125 59.315 58.200 -0.016 0.000 0.999 98 S CB -0.275 62.908 63.200 -0.028 0.000 0.844 98 S HN 0.478 nan 8.310 nan 0.000 0.459 99 H N 1.129 120.139 119.070 -0.101 0.000 2.387 99 H HA 0.025 4.581 4.556 0.000 0.000 0.299 99 H C 2.269 177.526 175.328 -0.118 0.000 1.090 99 H CA 1.716 57.675 56.048 -0.148 0.000 1.332 99 H CB -0.106 29.516 29.762 -0.232 0.000 1.386 99 H HN 0.407 nan 8.280 nan 0.000 0.516 100 R N -0.447 120.086 120.500 0.056 0.000 2.096 100 R HA -0.112 4.228 4.340 0.000 0.000 0.235 100 R C 2.492 178.760 176.300 -0.053 0.000 1.127 100 R CA 1.048 57.157 56.100 0.016 0.000 0.968 100 R CB -0.099 30.219 30.300 0.031 0.000 0.861 100 R HN 0.177 nan 8.270 nan 0.000 0.440 101 L N 0.143 121.333 121.223 -0.056 0.000 2.044 101 L HA -0.133 4.207 4.340 0.000 0.000 0.205 101 L C 2.448 179.263 176.870 -0.091 0.000 1.075 101 L CA 2.131 56.935 54.840 -0.060 0.000 0.747 101 L CB -0.632 41.401 42.059 -0.042 0.000 0.903 101 L HN 0.312 nan 8.230 nan 0.000 0.435 102 T N -3.905 110.569 114.554 -0.133 0.000 2.851 102 T HA -0.048 4.302 4.350 0.000 0.000 0.262 102 T C 1.664 176.243 174.700 -0.201 0.000 1.043 102 T CA 0.634 62.644 62.100 -0.150 0.000 1.140 102 T CB -0.299 68.481 68.868 -0.147 0.000 0.872 102 T HN 0.076 nan 8.240 nan 0.000 0.446 103 L N 0.812 121.832 121.223 -0.338 0.000 2.567 103 L HA 0.328 4.668 4.340 0.000 0.000 0.225 103 L C 0.878 177.631 176.870 -0.196 0.000 1.119 103 L CA 0.816 55.454 54.840 -0.337 0.000 0.871 103 L CB -1.491 40.180 42.059 -0.646 0.000 1.036 103 L HN 0.493 nan 8.230 nan 0.000 0.459 104 E N 1.097 121.207 120.200 -0.151 0.000 2.297 104 E HA -0.238 4.112 4.350 0.000 0.000 0.228 104 E C -0.430 176.135 176.600 -0.058 0.000 1.213 104 E CA 0.573 56.924 56.400 -0.082 0.000 0.712 104 E CB -0.744 28.917 29.700 -0.065 0.000 1.202 104 E HN 0.360 nan 8.360 nan 0.000 0.376 105 D N -1.034 119.341 120.400 -0.041 0.000 2.747 105 D HA 0.169 4.809 4.640 0.000 0.000 0.218 105 D C -2.775 173.589 176.300 0.106 0.000 1.230 105 D CA -1.229 52.777 54.000 0.009 0.000 0.774 105 D CB 1.471 42.280 40.800 0.015 0.000 1.667 105 D HN -0.228 nan 8.370 nan 0.000 0.499 106 P HA 0.138 nan 4.420 nan 0.000 0.272 106 P C 0.208 177.511 177.300 0.006 0.000 1.230 106 P CA -0.549 62.581 63.100 0.048 0.000 0.788 106 P CB 0.521 32.140 31.700 -0.136 0.000 0.949 107 V N -0.559 119.281 119.914 -0.122 0.000 2.999 107 V HA 0.236 4.356 4.120 0.000 0.000 0.307 107 V C 0.631 176.717 176.094 -0.014 0.000 1.084 107 V CA -0.021 62.029 62.300 -0.416 0.000 1.155 107 V CB -0.685 30.962 31.823 -0.292 0.000 0.975 107 V HN 0.765 nan 8.190 nan 0.000 0.490 108 T N 0.736 115.259 114.554 -0.050 0.000 2.922 108 T HA 0.463 4.813 4.350 0.000 0.000 0.285 108 T C 0.996 175.727 174.700 0.052 0.000 1.005 108 T CA -0.129 62.015 62.100 0.072 0.000 1.061 108 T CB 1.465 70.378 68.868 0.075 0.000 1.007 108 T HN 0.595 nan 8.240 nan 0.000 0.502 109 V N 1.120 121.065 119.914 0.050 0.000 2.392 109 V HA -0.128 3.992 4.120 0.000 0.000 0.249 109 V C 2.884 178.878 176.094 -0.167 0.000 1.059 109 V CA 2.034 64.325 62.300 -0.016 0.000 1.051 109 V CB -0.931 30.934 31.823 0.070 0.000 0.658 109 V HN 1.008 nan 8.190 nan 0.000 0.455 110 E N -0.335 119.752 120.200 -0.188 0.000 2.106 110 E HA -0.241 4.109 4.350 0.000 0.000 0.192 110 E C 2.133 178.560 176.600 -0.289 0.000 0.984 110 E CA 1.506 57.631 56.400 -0.459 0.000 0.806 110 E CB -0.181 29.426 29.700 -0.155 0.000 0.750 110 E HN 0.734 nan 8.360 nan 0.000 0.458 111 Y N 1.025 121.202 120.300 -0.205 0.000 2.163 111 Y HA -0.174 4.376 4.550 0.000 0.000 0.288 111 Y C 2.305 178.093 175.900 -0.187 0.000 1.136 111 Y CA 1.398 59.397 58.100 -0.170 0.000 1.147 111 Y CB -0.361 38.000 38.460 -0.164 0.000 0.987 111 Y HN 0.038 nan 8.280 nan 0.000 0.509 112 L N -0.072 121.147 121.223 -0.007 0.000 2.079 112 L HA -0.203 4.137 4.340 0.000 0.000 0.210 112 L C 1.875 178.631 176.870 -0.191 0.000 1.081 112 L CA 2.531 57.345 54.840 -0.044 0.000 0.752 112 L CB -1.221 40.820 42.059 -0.031 0.000 0.896 112 L HN 0.373 nan 8.230 nan 0.000 0.433 113 T N -0.391 113.969 114.554 -0.325 0.000 2.737 113 T HA -0.217 4.133 4.350 0.000 0.000 0.265 113 T C 1.906 176.196 174.700 -0.684 0.000 1.038 113 T CA 1.599 63.431 62.100 -0.447 0.000 1.144 113 T CB -0.187 68.341 68.868 -0.567 0.000 0.866 113 T HN 0.338 nan 8.240 nan 0.000 0.434 114 R N -0.303 119.700 120.500 -0.828 0.000 2.105 114 R HA -0.160 4.180 4.340 0.000 0.000 0.239 114 R C 2.283 178.256 176.300 -0.544 0.000 1.135 114 R CA 1.379 56.949 56.100 -0.883 0.000 0.967 114 R CB -0.481 29.470 30.300 -0.582 0.000 0.861 114 R HN 0.484 nan 8.270 nan 0.000 0.442 115 Y N 0.463 120.413 120.300 -0.582 0.000 2.114 115 Y HA -0.187 4.363 4.550 0.000 0.000 0.284 115 Y C 1.962 177.680 175.900 -0.303 0.000 1.143 115 Y CA 1.777 59.629 58.100 -0.413 0.000 1.135 115 Y CB -0.506 37.734 38.460 -0.366 0.000 0.980 115 Y HN -0.127 nan 8.280 nan 0.000 0.499 116 V N 0.807 120.470 119.914 -0.418 0.000 2.332 116 V HA -0.355 3.765 4.120 0.000 0.000 0.248 116 V C 2.724 178.552 176.094 -0.443 0.000 1.055 116 V CA 1.971 63.994 62.300 -0.462 0.000 1.038 116 V CB -1.741 29.911 31.823 -0.285 0.000 0.651 116 V HN 0.582 nan 8.190 nan 0.000 0.450 117 A N 0.488 123.075 122.820 -0.388 0.000 1.933 117 A HA -0.097 4.223 4.320 0.000 0.000 0.218 117 A C 2.417 179.874 177.584 -0.211 0.000 1.175 117 A CA 1.952 53.831 52.037 -0.263 0.000 0.628 117 A CB -1.177 17.664 19.000 -0.265 0.000 0.814 117 A HN 0.541 nan 8.150 nan 0.000 0.444 118 G N -0.537 108.097 108.800 -0.278 0.000 2.418 118 G HA2 -0.110 3.850 3.960 0.000 0.000 0.217 118 G HA3 -0.110 3.850 3.960 0.000 0.000 0.217 118 G C 1.505 176.304 174.900 -0.169 0.000 1.158 118 G CA 1.188 46.175 45.100 -0.189 0.000 0.771 118 G HN 0.314 nan 8.290 nan 0.000 0.545 119 V N 0.575 120.292 119.914 -0.328 0.000 2.332 119 V HA -0.282 3.838 4.120 0.000 0.000 0.248 119 V C 2.910 178.994 176.094 -0.017 0.000 1.055 119 V CA 2.331 64.502 62.300 -0.216 0.000 1.038 119 V CB -0.622 30.918 31.823 -0.471 0.000 0.651 119 V HN 0.440 nan 8.190 nan 0.000 0.450 120 Q N -0.865 118.849 119.800 -0.144 0.000 2.079 120 Q HA -0.235 4.105 4.340 0.000 0.000 0.200 120 Q C 2.464 178.553 176.000 0.148 0.000 0.974 120 Q CA 1.498 57.320 55.803 0.032 0.000 0.840 120 Q CB -0.282 28.411 28.738 -0.074 0.000 0.898 120 Q HN 0.547 nan 8.270 nan 0.000 0.430 121 Q N 1.300 121.138 119.800 0.065 0.000 2.050 121 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 121 Q C 1.989 178.048 176.000 0.098 0.000 0.980 121 Q CA 1.521 57.365 55.803 0.069 0.000 0.840 121 Q CB -0.135 28.625 28.738 0.037 0.000 0.898 121 Q HN 0.257 nan 8.270 nan 0.000 0.424 122 R N -0.854 119.718 120.500 0.120 0.000 2.117 122 R HA -0.178 4.162 4.340 0.000 0.000 0.243 122 R C 1.631 178.005 176.300 0.123 0.000 1.143 122 R CA 1.495 57.661 56.100 0.111 0.000 0.968 122 R CB -0.183 30.192 30.300 0.126 0.000 0.863 122 R HN 0.269 nan 8.270 nan 0.000 0.444 123 Y N -0.392 119.939 120.300 0.052 0.000 2.553 123 Y HA -0.047 4.503 4.550 -0.000 0.000 0.303 123 Y C 1.908 177.796 175.900 -0.021 0.000 1.194 123 Y CA 1.165 59.275 58.100 0.017 0.000 1.305 123 Y CB 0.216 38.695 38.460 0.032 0.000 1.045 123 Y HN 0.193 nan 8.280 nan 0.000 0.514 124 T N -3.354 111.259 114.554 0.098 0.000 3.023 124 T HA 0.034 4.384 4.350 0.000 0.000 0.253 124 T C 0.786 175.457 174.700 -0.048 0.000 1.038 124 T CA 0.044 62.151 62.100 0.012 0.000 0.962 124 T CB -0.008 68.861 68.868 0.002 0.000 1.018 124 T HN 0.445 nan 8.240 nan 0.000 0.521 125 Q N 0.484 120.261 119.800 -0.039 0.000 2.248 125 Q HA 0.513 4.853 4.340 0.000 0.000 0.324 125 Q C -1.201 174.759 176.000 -0.067 0.000 0.867 125 Q CA -0.598 55.170 55.803 -0.057 0.000 1.101 125 Q CB 0.690 29.408 28.738 -0.033 0.000 1.328 125 Q HN 0.155 nan 8.270 nan 0.000 0.408 126 S N 0.078 115.718 115.700 -0.101 0.000 2.538 126 S HA 0.731 5.201 4.470 0.000 0.000 0.288 126 S C -0.002 174.515 174.600 -0.139 0.000 1.108 126 S CA -0.512 57.608 58.200 -0.135 0.000 0.971 126 S CB 1.727 64.795 63.200 -0.220 0.000 1.041 126 S HN 0.527 nan 8.310 nan 0.000 0.483 127 G N 0.353 109.076 108.800 -0.128 0.000 2.491 127 G HA2 0.446 4.406 3.960 0.000 0.000 0.242 127 G HA3 0.446 4.406 3.960 0.000 0.000 0.242 127 G C 1.091 175.906 174.900 -0.142 0.000 1.266 127 G CA 0.227 45.242 45.100 -0.141 0.000 0.844 127 G HN 1.562 nan 8.290 nan 0.000 0.571 128 G N -1.083 107.626 108.800 -0.150 0.000 2.162 128 G HA2 0.037 3.997 3.960 0.000 0.000 0.260 128 G HA3 0.037 3.997 3.960 0.000 0.000 0.260 128 G C 0.345 175.310 174.900 0.108 0.000 0.976 128 G CA 1.032 46.136 45.100 0.007 0.000 0.655 128 G HN 2.186 nan 8.290 nan 0.000 0.533 129 V N -2.739 117.168 119.914 -0.011 0.000 3.007 129 V HA 0.961 5.081 4.120 0.000 0.000 0.311 129 V C -0.104 175.978 176.094 -0.020 0.000 1.120 129 V CA -0.773 61.505 62.300 -0.037 0.000 0.980 129 V CB 1.782 33.488 31.823 -0.195 0.000 1.033 129 V HN 0.961 nan 8.190 nan 0.000 0.429 130 R N 2.171 122.667 120.500 -0.007 0.000 2.643 130 R HA 0.819 5.159 4.340 0.000 0.000 0.272 130 R C -2.829 173.453 176.300 -0.029 0.000 0.995 130 R CA -1.823 54.270 56.100 -0.011 0.000 1.032 130 R CB 1.155 31.449 30.300 -0.010 0.000 1.126 130 R HN 0.510 nan 8.270 nan 0.000 0.505 131 P HA 0.036 nan 4.420 nan 0.000 0.272 131 P C -1.015 176.235 177.300 -0.084 0.000 1.240 131 P CA -0.151 62.956 63.100 0.012 0.000 0.791 131 P CB 0.287 32.018 31.700 0.051 0.000 0.978 132 F N 0.134 120.060 119.950 -0.041 0.000 2.467 132 F HA 0.290 4.817 4.527 0.000 0.000 0.362 132 F C 1.760 177.536 175.800 -0.041 0.000 1.090 132 F CA 0.321 58.266 58.000 -0.091 0.000 1.202 132 F CB 0.036 38.928 39.000 -0.181 0.000 1.113 132 F HN 0.267 nan 8.300 nan 0.000 0.541 133 G N 3.485 112.363 108.800 0.130 0.000 3.401 133 G HA2 0.434 4.394 3.960 0.000 0.000 0.251 133 G HA3 0.434 4.394 3.960 0.000 0.000 0.251 133 G C -0.827 174.142 174.900 0.114 0.000 0.960 133 G CA -0.080 45.082 45.100 0.103 0.000 1.900 133 G HN 0.429 nan 8.290 nan 0.000 0.645 134 V N -0.416 119.568 119.914 0.118 0.000 2.932 134 V HA 0.588 4.708 4.120 0.000 0.000 0.307 134 V C -0.405 175.727 176.094 0.063 0.000 1.147 134 V CA -0.857 61.500 62.300 0.096 0.000 0.951 134 V CB 2.212 34.042 31.823 0.012 0.000 1.031 134 V HN 0.244 nan 8.190 nan 0.000 0.426 135 S N 1.807 117.556 115.700 0.082 0.000 2.500 135 S HA 0.853 5.323 4.470 0.000 0.000 0.301 135 S C -0.168 174.469 174.600 0.062 0.000 1.092 135 S CA -0.425 57.801 58.200 0.043 0.000 1.030 135 S CB 1.973 65.186 63.200 0.022 0.000 1.031 135 S HN 1.085 nan 8.310 nan 0.000 0.483 136 T N 0.782 115.353 114.554 0.028 0.000 2.926 136 T HA 0.795 5.145 4.350 0.000 0.000 0.289 136 T C -0.994 173.715 174.700 0.014 0.000 1.054 136 T CA -0.825 61.300 62.100 0.041 0.000 1.015 136 T CB 0.749 69.621 68.868 0.006 0.000 1.167 136 T HN 0.405 nan 8.240 nan 0.000 0.526 137 L N 1.592 122.824 121.223 0.014 0.000 2.404 137 L HA 0.587 4.927 4.340 0.000 0.000 0.272 137 L C -0.982 175.901 176.870 0.021 0.000 0.980 137 L CA -0.870 53.969 54.840 -0.001 0.000 0.836 137 L CB 1.638 43.669 42.059 -0.047 0.000 1.238 137 L HN 0.630 nan 8.230 nan 0.000 0.408 138 I N 3.045 123.648 120.570 0.055 0.000 2.433 138 I HA 0.782 4.952 4.170 0.000 0.000 0.292 138 I C -0.154 176.002 176.117 0.065 0.000 1.001 138 I CA -0.355 60.971 61.300 0.043 0.000 1.119 138 I CB 2.027 40.042 38.000 0.025 0.000 1.289 138 I HN 0.639 nan 8.210 nan 0.000 0.438 139 A N 4.146 126.971 122.820 0.009 0.000 2.572 139 A HA 1.009 5.329 4.320 0.000 0.000 0.295 139 A C -0.417 177.127 177.584 -0.067 0.000 1.072 139 A CA -0.150 51.873 52.037 -0.023 0.000 0.691 139 A CB 1.976 20.950 19.000 -0.044 0.000 1.291 139 A HN 0.950 nan 8.150 nan 0.000 0.404 140 G N -0.732 107.980 108.800 -0.146 0.000 2.360 140 G HA2 0.521 4.481 3.960 0.000 0.000 0.276 140 G HA3 0.521 4.481 3.960 0.000 0.000 0.276 140 G C -1.946 172.766 174.900 -0.313 0.000 1.256 140 G CA -0.563 44.464 45.100 -0.123 0.000 0.890 140 G HN 0.856 nan 8.290 nan 0.000 0.486 141 F N 1.331 121.356 119.950 0.124 0.000 2.539 141 F HA 0.436 4.963 4.527 0.000 0.000 0.318 141 F C -0.138 175.791 175.800 0.216 0.000 1.135 141 F CA -0.684 57.403 58.000 0.145 0.000 0.915 141 F CB 2.121 41.190 39.000 0.114 0.000 1.176 141 F HN 0.234 nan 8.300 nan 0.000 0.440 142 D N 3.685 124.268 120.400 0.304 0.000 2.364 142 D HA 0.040 4.680 4.640 0.000 0.000 0.236 142 D C -2.036 174.379 176.300 0.191 0.000 1.221 142 D CA -1.079 53.066 54.000 0.242 0.000 0.891 142 D CB 0.344 41.242 40.800 0.164 0.000 1.190 142 D HN 0.225 nan 8.370 nan 0.000 0.449 143 P HA 0.013 nan 4.420 nan 0.000 0.248 143 P C -0.613 176.701 177.300 0.023 0.000 1.553 143 P CA 0.866 63.952 63.100 -0.023 0.000 0.901 143 P CB 0.008 31.667 31.700 -0.069 0.000 1.816 144 D N -0.185 120.268 120.400 0.088 0.000 4.741 144 D HA -0.120 4.521 4.640 0.000 0.000 0.303 144 D C -1.171 175.233 176.300 0.174 0.000 1.577 144 D CA -0.332 53.745 54.000 0.128 0.000 1.142 144 D CB -0.633 40.264 40.800 0.161 0.000 1.270 144 D HN 0.213 nan 8.370 nan 0.000 0.658 145 E N -0.246 120.176 120.200 0.369 0.000 6.122 145 E HA -0.161 4.189 4.350 0.000 0.000 0.406 145 E C -2.457 174.271 176.600 0.213 0.000 0.703 145 E CA 0.267 56.835 56.400 0.280 0.000 1.006 145 E CB -0.123 29.671 29.700 0.156 0.000 0.811 145 E HN 0.273 nan 8.360 nan 0.000 0.341 146 P HA 0.048 nan 4.420 nan 0.000 0.268 146 P C -0.871 176.250 177.300 -0.298 0.000 1.205 146 P CA 0.382 63.188 63.100 -0.490 0.000 0.771 146 P CB 0.617 32.204 31.700 -0.188 0.000 0.858 147 K N 2.498 122.670 120.400 -0.381 0.000 2.345 147 K HA 0.581 4.901 4.320 0.000 0.000 0.255 147 K C -0.765 175.774 176.600 -0.101 0.000 0.934 147 K CA -0.927 55.278 56.287 -0.136 0.000 0.801 147 K CB 2.095 34.613 32.500 0.030 0.000 1.137 147 K HN 0.376 nan 8.250 nan 0.000 0.424 148 L N 3.133 124.277 121.223 -0.131 0.000 2.470 148 L HA 0.501 4.841 4.340 0.000 0.000 0.268 148 L C -1.925 174.850 176.870 -0.160 0.000 0.964 148 L CA -0.452 54.346 54.840 -0.071 0.000 0.839 148 L CB 1.279 43.295 42.059 -0.071 0.000 1.276 148 L HN 0.571 nan 8.230 nan 0.000 0.403 149 Y N 2.488 122.839 120.300 0.085 0.000 2.581 149 Y HA 0.681 5.231 4.550 0.000 0.000 0.345 149 Y C -0.572 175.400 175.900 0.118 0.000 1.036 149 Y CA -0.572 57.628 58.100 0.167 0.000 1.042 149 Y CB 2.117 40.671 38.460 0.156 0.000 1.289 149 Y HN 0.581 nan 8.280 nan 0.000 0.471 150 Q N 1.502 121.516 119.800 0.357 0.000 2.359 150 Q HA 0.580 4.920 4.340 0.000 0.000 0.274 150 Q C -1.575 174.558 176.000 0.222 0.000 1.074 150 Q CA -0.738 55.163 55.803 0.164 0.000 0.810 150 Q CB 2.538 31.252 28.738 -0.041 0.000 1.342 150 Q HN 0.858 nan 8.270 nan 0.000 0.427 151 T N 0.112 114.737 114.554 0.118 0.000 2.907 151 T HA 0.704 5.054 4.350 0.000 0.000 0.292 151 T C -0.642 174.092 174.700 0.055 0.000 1.043 151 T CA -0.690 61.474 62.100 0.107 0.000 1.003 151 T CB 1.903 70.781 68.868 0.017 0.000 1.084 151 T HN 0.668 nan 8.240 nan 0.000 0.483 152 E N 1.390 121.627 120.200 0.062 0.000 2.410 152 E HA 0.458 4.808 4.350 0.000 0.000 0.269 152 E C -2.504 174.121 176.600 0.042 0.000 0.937 152 E CA -2.555 53.872 56.400 0.045 0.000 0.793 152 E CB 1.220 30.951 29.700 0.052 0.000 1.314 152 E HN 0.207 nan 8.360 nan 0.000 0.447 153 P HA -0.317 nan 4.420 nan 0.000 0.218 153 P C 1.618 178.955 177.300 0.062 0.000 1.154 153 P CA 2.642 65.784 63.100 0.071 0.000 0.872 153 P CB -0.015 31.729 31.700 0.073 0.000 0.790 154 S N -1.936 113.790 115.700 0.044 0.000 2.402 154 S HA -0.083 4.387 4.470 0.000 0.000 0.233 154 S C 1.799 176.428 174.600 0.047 0.000 1.030 154 S CA 1.549 59.770 58.200 0.034 0.000 1.003 154 S CB -1.455 61.762 63.200 0.028 0.000 0.813 154 S HN 0.354 nan 8.310 nan 0.000 0.477 155 G N 0.287 109.120 108.800 0.056 0.000 2.192 155 G HA2 -0.138 3.822 3.960 0.000 0.000 0.193 155 G HA3 -0.138 3.822 3.960 0.000 0.000 0.193 155 G C -0.025 174.945 174.900 0.117 0.000 0.999 155 G CA -0.100 45.034 45.100 0.056 0.000 0.659 155 G HN 0.546 nan 8.290 nan 0.000 0.503 156 I N 1.175 121.819 120.570 0.124 0.000 2.532 156 I HA 0.615 4.785 4.170 0.000 0.000 0.292 156 I C 0.540 176.808 176.117 0.252 0.000 1.014 156 I CA -1.032 60.363 61.300 0.158 0.000 1.340 156 I CB 0.953 39.004 38.000 0.085 0.000 1.422 156 I HN 0.314 nan 8.210 nan 0.000 0.528 157 Y N 3.248 123.590 120.300 0.070 0.000 2.655 157 Y HA 0.824 5.374 4.550 0.000 0.000 0.336 157 Y C -0.776 175.234 175.900 0.182 0.000 1.154 157 Y CA -1.283 56.893 58.100 0.126 0.000 1.055 157 Y CB 1.306 39.813 38.460 0.078 0.000 1.295 157 Y HN 0.589 nan 8.280 nan 0.000 0.465 158 S N -0.121 115.759 115.700 0.299 0.000 2.627 158 S HA 0.612 5.082 4.470 0.000 0.000 0.268 158 S C -1.348 173.416 174.600 0.273 0.000 1.130 158 S CA -0.570 57.720 58.200 0.149 0.000 0.819 158 S CB 0.648 63.818 63.200 -0.049 0.000 1.100 158 S HN 1.520 nan 8.310 nan 0.000 0.465 159 S N -0.179 115.433 115.700 -0.146 0.000 2.617 159 S HA 0.851 5.321 4.470 0.000 0.000 0.283 159 S C -1.369 173.024 174.600 -0.345 0.000 1.189 159 S CA -0.591 57.326 58.200 -0.472 0.000 1.036 159 S CB 0.091 62.757 63.200 -0.890 0.000 1.014 159 S HN 0.762 nan 8.310 nan 0.000 0.522 160 W N -0.058 121.061 121.300 -0.302 0.000 3.033 160 W HA 0.529 5.189 4.660 -0.000 0.000 0.336 160 W C 0.992 177.364 176.519 -0.246 0.000 1.173 160 W CA -0.848 56.363 57.345 -0.224 0.000 1.185 160 W CB 1.552 30.905 29.460 -0.179 0.000 1.425 160 W HN 0.658 nan 8.180 nan 0.000 0.536 161 S N 1.019 116.691 115.700 -0.048 0.000 2.406 161 S HA 0.363 4.833 4.470 0.000 0.000 0.228 161 S C 0.387 174.765 174.600 -0.369 0.000 1.020 161 S CA 1.011 59.087 58.200 -0.208 0.000 0.965 161 S CB 0.004 63.023 63.200 -0.303 0.000 0.798 161 S HN 0.512 nan 8.310 nan 0.000 0.488 162 A N 0.434 123.093 122.820 -0.268 0.000 2.577 162 A HA 0.735 5.055 4.320 0.000 0.000 0.297 162 A C -1.288 176.233 177.584 -0.106 0.000 1.060 162 A CA -0.605 51.287 52.037 -0.241 0.000 0.697 162 A CB 1.497 20.230 19.000 -0.445 0.000 1.281 162 A HN 0.069 nan 8.150 nan 0.000 0.402 163 Q N -0.070 119.612 119.800 -0.198 0.000 2.575 163 Q HA 0.793 5.133 4.340 0.000 0.000 0.290 163 Q C -1.048 174.767 176.000 -0.308 0.000 0.963 163 Q CA 0.208 55.770 55.803 -0.403 0.000 0.783 163 Q CB 2.057 30.256 28.738 -0.898 0.000 1.467 163 Q HN 1.476 nan 8.270 nan 0.000 0.402 164 T N 1.558 115.913 114.554 -0.333 0.000 2.900 164 T HA 0.846 5.196 4.350 0.000 0.000 0.303 164 T C -1.347 173.216 174.700 -0.229 0.000 1.142 164 T CA -0.310 61.656 62.100 -0.222 0.000 1.007 164 T CB 0.618 69.401 68.868 -0.142 0.000 1.156 164 T HN 0.691 nan 8.240 nan 0.000 0.490 165 I N 0.019 120.486 120.570 -0.172 0.000 3.095 165 I HA 0.933 5.103 4.170 0.000 0.000 0.310 165 I C 0.317 176.370 176.117 -0.107 0.000 1.196 165 I CA -0.771 60.446 61.300 -0.137 0.000 0.985 165 I CB 1.742 39.667 38.000 -0.125 0.000 1.250 165 I HN 1.153 nan 8.210 nan 0.000 0.446 166 G N 2.554 111.308 108.800 -0.077 0.000 2.526 166 G HA2 -0.059 3.901 3.960 0.000 0.000 0.250 166 G HA3 -0.059 3.901 3.960 0.000 0.000 0.250 166 G C -0.648 174.219 174.900 -0.055 0.000 1.289 166 G CA -0.400 44.659 45.100 -0.067 0.000 0.947 166 G HN 1.219 nan 8.290 nan 0.000 0.517 167 R N 0.216 120.685 120.500 -0.052 0.000 2.537 167 R HA 0.434 4.774 4.340 0.000 0.000 0.280 167 R C 0.737 177.010 176.300 -0.046 0.000 1.058 167 R CA 0.604 56.679 56.100 -0.042 0.000 1.057 167 R CB -0.256 30.021 30.300 -0.039 0.000 0.973 167 R HN 1.046 nan 8.270 nan 0.000 0.438 168 N N 0.043 118.722 118.700 -0.035 0.000 2.753 168 N HA -0.276 4.464 4.740 0.000 0.000 0.251 168 N C 0.490 175.977 175.510 -0.038 0.000 1.097 168 N CA 0.969 53.999 53.050 -0.032 0.000 0.786 168 N CB -0.805 37.660 38.487 -0.037 0.000 1.137 168 N HN 0.872 nan 8.380 nan 0.000 0.566 169 S N -0.555 115.118 115.700 -0.045 0.000 2.447 169 S HA -0.084 4.386 4.470 0.000 0.000 0.233 169 S C 1.669 176.246 174.600 -0.038 0.000 1.006 169 S CA 0.992 59.157 58.200 -0.057 0.000 0.957 169 S CB 0.099 63.252 63.200 -0.078 0.000 0.773 169 S HN 0.252 nan 8.310 nan 0.000 0.507 170 K N 1.423 121.811 120.400 -0.021 0.000 2.026 170 K HA 0.031 4.351 4.320 0.000 0.000 0.208 170 K C 2.297 178.905 176.600 0.014 0.000 1.048 170 K CA 1.915 58.201 56.287 -0.002 0.000 0.929 170 K CB -1.039 31.463 32.500 0.004 0.000 0.713 170 K HN 0.445 nan 8.250 nan 0.000 0.439 171 T N -0.036 114.525 114.554 0.011 0.000 2.614 171 T HA -0.154 4.196 4.350 0.000 0.000 0.263 171 T C 1.714 176.447 174.700 0.056 0.000 1.055 171 T CA 1.607 63.725 62.100 0.029 0.000 1.162 171 T CB -0.550 68.323 68.868 0.009 0.000 0.863 171 T HN 0.101 nan 8.240 nan 0.000 0.414 172 V N 1.695 121.623 119.914 0.022 0.000 2.546 172 V HA -0.191 3.929 4.120 0.000 0.000 0.254 172 V C 2.493 178.652 176.094 0.109 0.000 1.076 172 V CA 2.143 64.467 62.300 0.040 0.000 1.087 172 V CB -0.558 31.240 31.823 -0.041 0.000 0.674 172 V HN 0.370 nan 8.190 nan 0.000 0.470 173 R N -0.621 119.913 120.500 0.055 0.000 2.062 173 R HA -0.155 4.185 4.340 0.000 0.000 0.229 173 R C 2.273 178.628 176.300 0.091 0.000 1.128 173 R CA 1.802 57.932 56.100 0.049 0.000 0.960 173 R CB -0.255 30.049 30.300 0.006 0.000 0.855 173 R HN 0.529 nan 8.270 nan 0.000 0.432 174 E N 0.207 120.462 120.200 0.091 0.000 2.049 174 E HA -0.231 4.119 4.350 0.000 0.000 0.198 174 E C 1.514 178.174 176.600 0.100 0.000 1.007 174 E CA 1.735 58.185 56.400 0.084 0.000 0.809 174 E CB -0.461 29.287 29.700 0.079 0.000 0.749 174 E HN 0.346 nan 8.360 nan 0.000 0.450 175 F N 0.628 120.588 119.950 0.017 0.000 2.087 175 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 175 F C 1.800 177.626 175.800 0.042 0.000 1.100 175 F CA 1.617 59.632 58.000 0.024 0.000 1.226 175 F CB -0.219 38.790 39.000 0.015 0.000 0.983 175 F HN 0.004 nan 8.300 nan 0.000 0.479 176 L N -0.088 121.236 121.223 0.169 0.000 2.109 176 L HA -0.154 4.186 4.340 0.000 0.000 0.207 176 L C 2.325 179.218 176.870 0.039 0.000 1.086 176 L CA 1.422 56.322 54.840 0.099 0.000 0.760 176 L CB -0.807 41.343 42.059 0.150 0.000 0.910 176 L HN 0.186 nan 8.230 nan 0.000 0.437 177 E N 0.881 121.104 120.200 0.037 0.000 2.150 177 E HA -0.185 4.165 4.350 0.000 0.000 0.193 177 E C 1.224 177.829 176.600 0.008 0.000 0.985 177 E CA 0.916 57.341 56.400 0.042 0.000 0.814 177 E CB 0.026 29.754 29.700 0.047 0.000 0.752 177 E HN 0.481 nan 8.360 nan 0.000 0.466 178 K N -0.182 120.184 120.400 -0.057 0.000 2.699 178 K HA 0.212 4.532 4.320 0.000 0.000 0.210 178 K C 0.312 176.800 176.600 -0.186 0.000 1.076 178 K CA -0.043 56.190 56.287 -0.090 0.000 1.109 178 K CB 0.510 32.963 32.500 -0.077 0.000 0.862 178 K HN -0.093 nan 8.250 nan 0.000 0.470 179 N N -0.246 118.340 118.700 -0.189 0.000 1.938 179 N HA 0.031 4.771 4.740 0.000 0.000 0.225 179 N C -1.314 174.153 175.510 -0.072 0.000 1.400 179 N CA -0.104 52.791 53.050 -0.258 0.000 0.772 179 N CB 0.607 38.674 38.487 -0.699 0.000 1.124 179 N HN 0.218 nan 8.380 nan 0.000 0.513 183 P HA 0.054 nan 4.420 nan 0.000 0.212 183 P C 0.760 178.066 177.300 0.010 0.000 1.069 183 P CA 0.701 63.779 63.100 -0.037 0.000 1.331 183 P CB -0.496 31.216 31.700 0.020 0.000 1.513 184 A N 2.201 125.021 122.820 -0.000 0.000 2.272 184 A HA -0.064 4.256 4.320 0.000 0.000 0.213 184 A C 0.983 178.588 177.584 0.035 0.000 1.183 184 A CA 1.301 53.349 52.037 0.019 0.000 0.719 184 A CB -0.405 18.599 19.000 0.007 0.000 0.771 184 A HN 0.370 nan 8.150 nan 0.000 0.484 185 T N -1.865 112.715 114.554 0.043 0.000 2.900 185 T HA 0.360 4.710 4.350 0.000 0.000 0.295 185 T C 1.206 175.951 174.700 0.075 0.000 1.044 185 T CA -0.382 61.752 62.100 0.055 0.000 0.995 185 T CB 1.958 70.857 68.868 0.052 0.000 1.072 185 T HN -0.103 nan 8.240 nan 0.000 0.473 186 V N 1.896 121.857 119.914 0.079 0.000 2.332 186 V HA -0.161 3.959 4.120 0.000 0.000 0.248 186 V C 2.487 178.648 176.094 0.112 0.000 1.055 186 V CA 2.062 64.415 62.300 0.088 0.000 1.038 186 V CB -0.460 31.411 31.823 0.080 0.000 0.651 186 V HN 0.952 nan 8.190 nan 0.000 0.450 187 E N 0.732 121.017 120.200 0.141 0.000 2.028 187 E HA -0.272 4.078 4.350 0.000 0.000 0.191 187 E C 2.237 178.986 176.600 0.250 0.000 0.988 187 E CA 1.572 58.116 56.400 0.240 0.000 0.799 187 E CB -0.119 29.682 29.700 0.168 0.000 0.755 187 E HN 0.876 nan 8.360 nan 0.000 0.447 188 E N -0.082 120.207 120.200 0.149 0.000 2.338 188 E HA -0.153 4.197 4.350 0.000 0.000 0.197 188 E C 2.138 178.808 176.600 0.116 0.000 1.007 188 E CA 0.881 57.358 56.400 0.128 0.000 0.849 188 E CB -0.341 29.403 29.700 0.073 0.000 0.774 188 E HN 0.236 nan 8.360 nan 0.000 0.506 189 C N 0.300 119.661 119.300 0.103 0.000 2.475 189 C HA 0.052 4.512 4.460 0.000 0.000 0.279 189 C C 2.499 177.524 174.990 0.058 0.000 1.322 189 C CA 0.402 59.474 59.018 0.090 0.000 1.734 189 C CB -0.615 27.179 27.740 0.089 0.000 2.005 189 C HN 0.404 nan 8.230 nan 0.000 0.495 190 V N 1.251 121.171 119.914 0.010 0.000 2.667 190 V HA -0.139 3.981 4.120 0.000 0.000 0.252 190 V C 2.521 178.511 176.094 -0.173 0.000 1.065 190 V CA 2.001 64.200 62.300 -0.169 0.000 1.083 190 V CB -0.823 30.743 31.823 -0.428 0.000 0.692 190 V HN 0.594 nan 8.190 nan 0.000 0.468 191 K N 0.304 120.751 120.400 0.079 0.000 2.001 191 K HA -0.177 4.143 4.320 0.000 0.000 0.208 191 K C 2.203 178.887 176.600 0.140 0.000 1.048 191 K CA 1.509 57.925 56.287 0.216 0.000 0.932 191 K CB -0.261 32.412 32.500 0.288 0.000 0.715 191 K HN 0.324 nan 8.250 nan 0.000 0.437 192 L N 1.626 122.940 121.223 0.151 0.000 2.129 192 L HA -0.166 4.174 4.340 0.000 0.000 0.212 192 L C 1.928 178.908 176.870 0.183 0.000 1.087 192 L CA 1.993 56.961 54.840 0.214 0.000 0.757 192 L CB -0.782 41.400 42.059 0.205 0.000 0.896 192 L HN 0.239 nan 8.230 nan 0.000 0.434 193 T N -1.432 113.169 114.554 0.079 0.000 2.770 193 T HA -0.110 4.240 4.350 0.000 0.000 0.263 193 T C 1.921 176.588 174.700 -0.054 0.000 1.039 193 T CA 1.540 63.646 62.100 0.011 0.000 1.142 193 T CB -0.282 68.566 68.868 -0.034 0.000 0.868 193 T HN 0.211 nan 8.240 nan 0.000 0.435 194 V N 1.387 121.260 119.914 -0.067 0.000 2.515 194 V HA -0.115 4.005 4.120 0.000 0.000 0.250 194 V C 2.567 178.600 176.094 -0.100 0.000 1.058 194 V CA 1.430 63.681 62.300 -0.081 0.000 1.064 194 V CB -0.611 31.181 31.823 -0.053 0.000 0.675 194 V HN 0.347 nan 8.190 nan 0.000 0.461 195 R N 0.974 121.429 120.500 -0.075 0.000 2.070 195 R HA -0.148 4.192 4.340 0.000 0.000 0.233 195 R C 2.687 178.596 176.300 -0.651 0.000 1.137 195 R CA 1.815 57.803 56.100 -0.187 0.000 0.945 195 R CB -0.603 29.755 30.300 0.096 0.000 0.845 195 R HN 0.692 nan 8.270 nan 0.000 0.430 196 S N 0.765 116.052 115.700 -0.688 0.000 2.419 196 S HA -0.119 4.351 4.470 0.000 0.000 0.235 196 S C 1.981 176.308 174.600 -0.455 0.000 1.019 196 S CA 1.027 58.721 58.200 -0.844 0.000 0.982 196 S CB -0.345 62.766 63.200 -0.149 0.000 0.789 196 S HN 0.240 nan 8.310 nan 0.000 0.490 197 L N 0.257 121.308 121.223 -0.287 0.000 2.209 197 L HA 0.194 4.534 4.340 0.000 0.000 0.207 197 L C 2.424 179.185 176.870 -0.183 0.000 1.094 197 L CA 0.558 55.283 54.840 -0.192 0.000 0.790 197 L CB -0.410 41.566 42.059 -0.137 0.000 0.932 197 L HN 0.296 nan 8.230 nan 0.000 0.447 198 L N -0.416 120.686 121.223 -0.202 0.000 2.191 198 L HA -0.164 4.176 4.340 0.000 0.000 0.212 198 L C 2.453 179.230 176.870 -0.154 0.000 1.103 198 L CA 0.701 55.451 54.840 -0.149 0.000 0.769 198 L CB -0.454 41.531 42.059 -0.124 0.000 0.908 198 L HN 0.269 nan 8.230 nan 0.000 0.438 199 E N -0.302 119.757 120.200 -0.234 0.000 2.267 199 E HA -0.146 4.204 4.350 0.000 0.000 0.197 199 E C 1.884 178.422 176.600 -0.104 0.000 0.998 199 E CA 1.107 57.403 56.400 -0.174 0.000 0.830 199 E CB 0.160 29.718 29.700 -0.236 0.000 0.751 199 E HN 0.396 nan 8.360 nan 0.000 0.491 200 V N -0.794 119.055 119.914 -0.109 0.000 3.431 200 V HA -0.023 4.097 4.120 0.000 0.000 0.255 200 V C 1.984 178.038 176.094 -0.068 0.000 1.403 200 V CA 0.217 62.471 62.300 -0.076 0.000 1.101 200 V CB 0.781 32.559 31.823 -0.075 0.000 0.891 200 V HN -0.044 nan 8.190 nan 0.000 0.446 201 V N -0.263 119.604 119.914 -0.079 0.000 2.626 201 V HA -0.082 4.038 4.120 0.000 0.000 0.252 201 V C 0.796 176.860 176.094 -0.050 0.000 1.067 201 V CA 0.846 63.107 62.300 -0.065 0.000 1.081 201 V CB -0.708 31.073 31.823 -0.070 0.000 0.686 201 V HN 0.755 nan 8.190 nan 0.000 0.468 202 Q N 0.365 120.136 119.800 -0.049 0.000 2.401 202 Q HA -0.164 4.176 4.340 0.000 0.000 0.355 202 Q C 0.439 176.421 176.000 -0.030 0.000 1.355 202 Q CA 1.196 56.978 55.803 -0.036 0.000 0.971 202 Q CB -2.283 26.437 28.738 -0.030 0.000 1.102 202 Q HN 0.715 nan 8.270 nan 0.000 0.309 207 A N 1.690 124.503 122.820 -0.012 0.000 1.902 207 A HA 0.010 4.330 4.320 0.000 0.000 0.217 207 A C 2.138 179.716 177.584 -0.009 0.000 1.181 207 A CA 2.177 54.210 52.037 -0.006 0.000 0.623 207 A CB -0.103 18.899 19.000 0.003 0.000 0.818 207 A HN 0.854 nan 8.150 nan 0.000 0.443 208 K N -0.566 119.827 120.400 -0.011 0.000 2.444 208 K HA 0.149 4.469 4.320 0.000 0.000 0.193 208 K C 0.401 176.989 176.600 -0.021 0.000 1.024 208 K CA 0.768 57.047 56.287 -0.013 0.000 1.077 208 K CB -0.035 32.460 32.500 -0.009 0.000 0.833 208 K HN 0.305 nan 8.250 nan 0.000 0.517 209 N N 0.589 119.274 118.700 -0.026 0.000 2.203 209 N HA 0.123 4.863 4.740 0.000 0.000 0.207 209 N C -0.798 174.684 175.510 -0.046 0.000 1.130 209 N CA 0.024 53.053 53.050 -0.036 0.000 0.861 209 N CB 0.805 39.270 38.487 -0.036 0.000 1.005 209 N HN 0.158 nan 8.380 nan 0.000 0.507 210 I N 1.825 122.369 120.570 -0.043 0.000 2.468 210 I HA 0.183 4.353 4.170 0.000 0.000 0.285 210 I C -0.311 175.776 176.117 -0.051 0.000 1.039 210 I CA -0.715 60.552 61.300 -0.054 0.000 1.074 210 I CB 1.710 39.677 38.000 -0.055 0.000 1.228 210 I HN 0.050 nan 8.210 nan 0.000 0.436 211 E N 6.494 126.658 120.200 -0.060 0.000 2.176 211 E HA 0.724 5.074 4.350 0.000 0.000 0.267 211 E C -1.353 175.208 176.600 -0.066 0.000 0.893 211 E CA -0.772 55.596 56.400 -0.054 0.000 0.761 211 E CB 2.642 32.315 29.700 -0.045 0.000 1.133 211 E HN 0.223 nan 8.360 nan 0.000 0.409 212 I N 1.971 122.500 120.570 -0.069 0.000 2.562 212 I HA 0.373 4.543 4.170 0.000 0.000 0.301 212 I C -0.357 175.728 176.117 -0.054 0.000 1.003 212 I CA -0.452 60.800 61.300 -0.080 0.000 1.127 212 I CB 2.402 40.324 38.000 -0.130 0.000 1.304 212 I HN 0.605 nan 8.210 nan 0.000 0.446 213 T N 4.262 118.790 114.554 -0.043 0.000 2.928 213 T HA 0.566 4.916 4.350 0.000 0.000 0.296 213 T C -0.925 173.772 174.700 -0.004 0.000 1.000 213 T CA -0.455 61.635 62.100 -0.017 0.000 0.989 213 T CB 1.536 70.399 68.868 -0.009 0.000 1.005 213 T HN 0.173 nan 8.240 nan 0.000 0.442 214 V N 3.443 123.365 119.914 0.014 0.000 2.435 214 V HA 0.644 4.764 4.120 0.000 0.000 0.290 214 V C -0.168 175.972 176.094 0.076 0.000 1.030 214 V CA -0.754 61.570 62.300 0.040 0.000 0.881 214 V CB 1.770 33.616 31.823 0.039 0.000 0.983 214 V HN 0.650 nan 8.190 nan 0.000 0.445 215 V N 6.249 126.236 119.914 0.122 0.000 2.448 215 V HA 0.594 4.714 4.120 0.000 0.000 0.295 215 V C -0.266 176.032 176.094 0.341 0.000 1.025 215 V CA -0.427 61.991 62.300 0.196 0.000 0.859 215 V CB 1.554 33.489 31.823 0.186 0.000 0.988 215 V HN 0.961 nan 8.190 nan 0.000 0.431 216 K N 6.091 126.624 120.400 0.222 0.000 2.295 216 K HA 0.620 4.940 4.320 0.000 0.000 0.239 216 K C -2.748 173.664 176.600 -0.315 0.000 0.991 216 K CA -2.033 54.260 56.287 0.010 0.000 0.845 216 K CB 1.924 34.395 32.500 -0.047 0.000 1.197 216 K HN 0.380 nan 8.250 nan 0.000 0.441 217 P HA -0.033 nan 4.420 nan 0.000 0.267 217 P C -1.232 175.902 177.300 -0.277 0.000 1.200 217 P CA 0.534 63.085 63.100 -0.915 0.000 0.772 217 P CB 0.254 31.421 31.700 -0.888 0.000 0.855 218 D N 0.858 121.195 120.400 -0.106 0.000 2.737 218 D HA -0.135 4.505 4.640 0.000 0.000 0.243 218 D C -0.570 175.740 176.300 0.016 0.000 1.109 218 D CA 1.108 55.089 54.000 -0.032 0.000 0.702 218 D CB -2.365 38.399 40.800 -0.060 0.000 1.068 218 D HN 0.384 nan 8.370 nan 0.000 0.432 219 S N -0.770 114.987 115.700 0.095 0.000 3.559 219 S HA -0.245 4.225 4.470 0.000 0.000 0.369 219 S C -0.041 174.604 174.600 0.074 0.000 0.987 219 S CA 0.957 59.228 58.200 0.119 0.000 1.187 219 S CB -0.509 62.746 63.200 0.092 0.000 0.914 219 S HN 0.581 nan 8.310 nan 0.000 0.480 220 D N 1.081 121.521 120.400 0.066 0.000 2.477 220 D HA 0.595 5.235 4.640 0.000 0.000 0.239 220 D C -0.314 176.028 176.300 0.070 0.000 1.102 220 D CA -0.243 53.783 54.000 0.044 0.000 0.901 220 D CB 0.211 41.015 40.800 0.007 0.000 1.026 220 D HN 0.434 nan 8.370 nan 0.000 0.515 221 I N 2.873 123.482 120.570 0.065 0.000 2.498 221 I HA 0.487 4.657 4.170 0.000 0.000 0.290 221 I C -0.825 175.319 176.117 0.045 0.000 1.032 221 I CA -1.089 60.250 61.300 0.064 0.000 1.073 221 I CB 2.385 40.425 38.000 0.067 0.000 1.251 221 I HN 0.063 nan 8.210 nan 0.000 0.426 222 V N 5.253 125.190 119.914 0.040 0.000 3.000 222 V HA 0.816 4.936 4.120 0.000 0.000 0.300 222 V C -1.306 174.800 176.094 0.021 0.000 1.251 222 V CA -0.275 62.042 62.300 0.029 0.000 0.972 222 V CB 2.102 33.943 31.823 0.029 0.000 1.065 222 V HN 0.794 nan 8.190 nan 0.000 0.431 223 A N 6.218 129.047 122.820 0.015 0.000 2.276 223 A HA 0.825 5.145 4.320 0.000 0.000 0.316 223 A C -0.746 176.841 177.584 0.005 0.000 1.229 223 A CA -0.519 51.520 52.037 0.004 0.000 0.851 223 A CB 0.770 19.771 19.000 0.002 0.000 1.165 223 A HN 0.906 nan 8.150 nan 0.000 0.513 224 L N 1.856 123.077 121.223 -0.003 0.000 2.473 224 L HA 0.295 4.635 4.340 0.000 0.000 0.268 224 L C 1.353 178.228 176.870 0.009 0.000 1.215 224 L CA 0.768 55.612 54.840 0.007 0.000 0.823 224 L CB 0.400 42.456 42.059 -0.005 0.000 1.099 224 L HN 0.831 nan 8.230 nan 0.000 0.483 225 S N -0.742 114.971 115.700 0.022 0.000 2.713 225 S HA 0.356 4.826 4.470 0.000 0.000 0.283 225 S C 1.107 175.720 174.600 0.022 0.000 1.161 225 S CA -0.274 57.937 58.200 0.019 0.000 0.999 225 S CB 1.237 64.450 63.200 0.021 0.000 1.039 225 S HN 0.500 nan 8.310 nan 0.000 0.548 226 S N 1.211 116.921 115.700 0.016 0.000 2.380 226 S HA -0.194 4.276 4.470 0.000 0.000 0.229 226 S C 1.660 176.279 174.600 0.031 0.000 1.043 226 S CA 2.122 60.333 58.200 0.017 0.000 1.038 226 S CB -0.717 62.490 63.200 0.011 0.000 0.872 226 S HN 0.824 nan 8.310 nan 0.000 0.456 227 E N 1.379 121.598 120.200 0.033 0.000 2.017 227 E HA -0.122 4.228 4.350 0.000 0.000 0.193 227 E C 2.136 178.777 176.600 0.067 0.000 0.997 227 E CA 1.291 57.714 56.400 0.040 0.000 0.804 227 E CB -0.403 29.315 29.700 0.030 0.000 0.757 227 E HN 0.587 nan 8.360 nan 0.000 0.448 228 E N 0.259 120.508 120.200 0.082 0.000 2.147 228 E HA -0.218 4.132 4.350 0.000 0.000 0.199 228 E C 2.135 178.887 176.600 0.254 0.000 1.005 228 E CA 1.205 57.692 56.400 0.146 0.000 0.810 228 E CB -0.284 29.495 29.700 0.132 0.000 0.736 228 E HN 0.311 nan 8.360 nan 0.000 0.460 229 I N 0.872 121.534 120.570 0.153 0.000 2.235 229 I HA -0.203 3.967 4.170 0.000 0.000 0.241 229 I C 2.356 178.566 176.117 0.156 0.000 1.085 229 I CA 0.821 62.203 61.300 0.137 0.000 1.378 229 I CB -0.349 37.668 38.000 0.028 0.000 1.076 229 I HN 0.052 nan 8.210 nan 0.000 0.415 230 N N 1.039 119.793 118.700 0.090 0.000 2.132 230 N HA -0.261 4.479 4.740 0.000 0.000 0.191 230 N C 1.878 177.431 175.510 0.071 0.000 1.015 230 N CA 1.670 54.758 53.050 0.063 0.000 0.864 230 N CB -0.053 38.457 38.487 0.037 0.000 1.006 230 N HN 0.344 nan 8.380 nan 0.000 0.430 231 Q N -1.452 118.396 119.800 0.080 0.000 2.050 231 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 231 Q C 1.655 177.655 176.000 -0.000 0.000 0.980 231 Q CA 1.613 57.426 55.803 0.017 0.000 0.840 231 Q CB -0.259 28.463 28.738 -0.027 0.000 0.898 231 Q HN 0.559 nan 8.270 nan 0.000 0.424 232 Y N 0.041 120.342 120.300 0.002 0.000 2.181 232 Y HA -0.249 4.301 4.550 -0.000 0.000 0.288 232 Y C 2.372 178.273 175.900 0.001 0.000 1.146 232 Y CA 1.104 59.207 58.100 0.005 0.000 1.164 232 Y CB -0.433 38.031 38.460 0.005 0.000 0.982 232 Y HN -0.084 nan 8.280 nan 0.000 0.515 233 V N -0.728 119.282 119.914 0.159 0.000 2.287 233 V HA -0.353 3.767 4.120 0.000 0.000 0.248 233 V C 2.181 178.302 176.094 0.046 0.000 1.053 233 V CA 2.387 64.734 62.300 0.078 0.000 1.027 233 V CB -1.205 30.647 31.823 0.048 0.000 0.646 233 V HN 0.456 nan 8.190 nan 0.000 0.447 234 T N -0.648 113.925 114.554 0.033 0.000 2.622 234 T HA -0.323 4.027 4.350 0.000 0.000 0.266 234 T C 1.911 176.612 174.700 0.003 0.000 1.047 234 T CA 1.986 64.092 62.100 0.010 0.000 1.159 234 T CB -0.356 68.511 68.868 -0.001 0.000 0.863 234 T HN 0.528 nan 8.240 nan 0.000 0.422 235 Q N 0.100 119.892 119.800 -0.013 0.000 2.368 235 Q HA -0.056 4.284 4.340 0.000 0.000 0.210 235 Q C 1.996 178.000 176.000 0.006 0.000 0.982 235 Q CA 0.980 56.770 55.803 -0.022 0.000 0.884 235 Q CB -0.237 28.459 28.738 -0.070 0.000 0.933 235 Q HN 0.590 nan 8.270 nan 0.000 0.460 236 I N -0.404 120.183 120.570 0.029 0.000 2.867 236 I HA -0.110 4.060 4.170 0.000 0.000 0.265 236 I C 1.632 177.769 176.117 0.033 0.000 1.162 236 I CA 0.485 61.811 61.300 0.044 0.000 1.471 236 I CB -0.020 38.019 38.000 0.065 0.000 1.123 236 I HN 0.135 nan 8.210 nan 0.000 0.440 237 E N 0.767 120.981 120.200 0.023 0.000 2.347 237 E HA -0.194 4.156 4.350 0.000 0.000 0.196 237 E C 1.936 178.545 176.600 0.015 0.000 1.008 237 E CA 0.709 57.119 56.400 0.017 0.000 0.852 237 E CB 0.071 29.777 29.700 0.011 0.000 0.783 237 E HN 0.567 nan 8.360 nan 0.000 0.505 238 Q N 0.225 120.032 119.800 0.013 0.000 2.163 238 Q HA -0.096 4.244 4.340 0.000 0.000 0.198 238 Q C 1.859 177.867 176.000 0.013 0.000 0.954 238 Q CA 0.523 56.331 55.803 0.009 0.000 0.851 238 Q CB 0.237 28.977 28.738 0.003 0.000 0.928 238 Q HN 0.186 nan 8.270 nan 0.000 0.459 239 E N 1.479 121.690 120.200 0.020 0.000 2.097 239 E HA -0.211 4.139 4.350 0.000 0.000 0.196 239 E C 1.713 178.329 176.600 0.026 0.000 1.000 239 E CA 1.276 57.691 56.400 0.025 0.000 0.804 239 E CB -0.073 29.650 29.700 0.038 0.000 0.740 239 E HN 0.354 nan 8.360 nan 0.000 0.454 240 K N 0.778 121.195 120.400 0.028 0.000 1.984 240 K HA -0.113 4.207 4.320 0.000 0.000 0.209 240 K C 2.403 179.014 176.600 0.019 0.000 1.046 240 K CA 1.171 57.475 56.287 0.027 0.000 0.934 240 K CB -0.212 32.305 32.500 0.028 0.000 0.717 240 K HN 0.102 nan 8.250 nan 0.000 0.438 241 Q N 1.131 120.940 119.800 0.015 0.000 2.135 241 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 241 Q C 0.577 176.582 176.000 0.009 0.000 0.981 241 Q CA 1.185 56.994 55.803 0.011 0.000 0.856 241 Q CB -0.071 28.672 28.738 0.008 0.000 0.902 241 Q HN 0.349 nan 8.270 nan 0.000 0.425 242 E N 1.036 121.242 120.200 0.010 0.000 2.651 242 E HA -0.019 4.331 4.350 0.000 0.000 0.236 242 E C -0.045 176.561 176.600 0.009 0.000 1.422 242 E CA -0.020 56.385 56.400 0.008 0.000 1.534 242 E CB -0.075 29.629 29.700 0.007 0.000 1.381 242 E HN 0.190 nan 8.360 nan 0.000 0.435 243 Q N 0.000 119.806 119.800 0.010 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