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_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 0.000 174.936 174.900 0.060 0.000 0.946 7 G CA 0.000 45.126 45.100 0.044 0.000 0.502 8 Y N 3.756 124.043 120.300 -0.021 0.000 2.537 8 Y HA 0.430 4.981 4.550 0.000 0.000 0.339 8 Y C 0.471 176.352 175.900 -0.032 0.000 1.066 8 Y CA -0.029 58.057 58.100 -0.024 0.000 1.357 8 Y CB 1.009 39.455 38.460 -0.024 0.000 1.175 8 Y HN 0.249 nan 8.280 nan 0.000 0.525 9 D N 4.431 124.502 120.400 -0.548 0.000 2.636 9 D HA 0.050 4.690 4.640 0.000 0.000 0.270 9 D C 0.016 176.046 176.300 -0.450 0.000 1.430 9 D CA -0.355 53.410 54.000 -0.392 0.000 0.796 9 D CB -0.093 40.587 40.800 -0.201 0.000 1.117 9 D HN 0.364 nan 8.370 nan 0.000 0.480 10 R N 0.991 121.037 120.500 -0.757 0.000 2.583 10 R HA 0.260 4.600 4.340 0.000 0.000 0.274 10 R C -0.114 176.041 176.300 -0.243 0.000 0.998 10 R CA 0.234 56.072 56.100 -0.436 0.000 1.081 10 R CB 0.667 30.720 30.300 -0.411 0.000 0.940 10 R HN 0.234 nan 8.270 nan 0.000 0.413 11 A N 6.150 128.885 122.820 -0.141 0.000 2.410 11 A HA 0.151 4.471 4.320 0.000 0.000 0.292 11 A C 1.314 178.863 177.584 -0.060 0.000 1.232 11 A CA -0.234 51.747 52.037 -0.093 0.000 0.893 11 A CB 0.039 18.998 19.000 -0.068 0.000 1.131 11 A HN 0.828 nan 8.150 nan 0.000 0.530 12 L N 1.728 122.922 121.223 -0.048 0.000 2.307 12 L HA 0.015 4.356 4.340 0.000 0.000 0.211 12 L C 1.701 178.551 176.870 -0.033 0.000 1.099 12 L CA 0.518 55.352 54.840 -0.011 0.000 0.816 12 L CB -0.173 41.900 42.059 0.023 0.000 0.952 12 L HN 0.663 nan 8.230 nan 0.000 0.455 13 S N -0.463 115.195 115.700 -0.071 0.000 3.574 13 S HA 0.028 4.498 4.470 0.000 0.000 0.212 13 S C 0.004 174.496 174.600 -0.180 0.000 1.056 13 S CA -0.310 57.817 58.200 -0.122 0.000 1.501 13 S CB 0.077 63.202 63.200 -0.125 0.000 0.931 13 S HN 0.390 nan 8.310 nan 0.000 0.630 14 D N 1.383 121.880 120.400 0.162 0.000 2.907 14 D HA 0.003 4.644 4.640 0.000 0.000 0.220 14 D C -0.743 175.804 176.300 0.411 0.000 1.098 14 D CA 0.682 54.763 54.000 0.136 0.000 1.286 14 D CB -1.377 39.428 40.800 0.008 0.000 1.188 14 D HN 0.127 nan 8.370 nan 0.000 0.446 15 F N -0.274 119.629 119.950 -0.079 0.000 2.608 15 F HA 0.347 4.874 4.527 0.000 0.000 0.309 15 F C 0.180 175.906 175.800 -0.123 0.000 1.103 15 F CA -1.139 56.792 58.000 -0.115 0.000 0.954 15 F CB 1.752 40.701 39.000 -0.085 0.000 1.267 15 F HN -0.041 nan 8.300 nan 0.000 0.444 16 S N 0.840 116.526 115.700 -0.023 0.000 2.681 16 S HA 0.547 5.017 4.470 0.000 0.000 0.299 16 S C -2.374 172.211 174.600 -0.026 0.000 1.113 16 S CA -1.684 56.490 58.200 -0.042 0.000 1.013 16 S CB 1.828 64.930 63.200 -0.164 0.000 1.076 16 S HN 0.370 nan 8.310 nan 0.000 0.534 17 P HA -0.200 nan 4.420 nan 0.000 0.225 17 P C 0.767 178.025 177.300 -0.070 0.000 1.138 17 P CA 1.179 64.268 63.100 -0.018 0.000 0.784 17 P CB -0.296 31.411 31.700 0.011 0.000 0.753 18 E N 0.058 120.206 120.200 -0.087 0.000 2.518 18 E HA -0.286 4.064 4.350 0.000 0.000 0.245 18 E C 1.118 177.607 176.600 -0.186 0.000 1.261 18 E CA 0.588 56.928 56.400 -0.099 0.000 0.993 18 E CB -1.470 28.182 29.700 -0.079 0.000 0.923 18 E HN 0.358 nan 8.360 nan 0.000 0.621 19 G N 0.542 109.253 108.800 -0.149 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 -0.248 174.759 174.900 0.179 0.000 1.004 19 G CA 1.064 46.177 45.100 0.021 0.000 0.870 19 G HN 0.676 nan 8.290 nan 0.000 0.510 20 H N -1.310 117.678 119.070 -0.137 0.000 2.573 20 H HA 0.527 5.083 4.556 0.000 0.000 0.351 20 H C -0.059 174.954 175.328 -0.525 0.000 1.163 20 H CA -1.406 54.440 56.048 -0.337 0.000 1.205 20 H CB 1.491 30.915 29.762 -0.563 0.000 1.605 20 H HN 0.027 nan 8.280 nan 0.000 0.525 21 I N 3.675 124.036 120.570 -0.348 0.000 2.361 21 I HA -0.024 4.146 4.170 0.000 0.000 0.282 21 I C 0.225 176.132 176.117 -0.351 0.000 1.075 21 I CA -0.208 60.843 61.300 -0.416 0.000 1.205 21 I CB -0.756 37.009 38.000 -0.391 0.000 1.406 21 I HN 0.632 nan 8.210 nan 0.000 0.481 22 F N 2.450 122.235 119.950 -0.276 0.000 2.120 22 F HA -0.211 4.316 4.527 0.000 0.000 0.300 22 F C 2.381 177.725 175.800 -0.760 0.000 1.095 22 F CA 1.439 59.082 58.000 -0.596 0.000 1.249 22 F CB -0.429 38.193 39.000 -0.630 0.000 0.995 22 F HN 0.445 nan 8.300 nan 0.000 0.480 23 Q N 0.040 119.704 119.800 -0.226 0.000 2.170 23 Q HA -0.121 4.219 4.340 0.000 0.000 0.203 23 Q C 2.591 178.555 176.000 -0.060 0.000 0.976 23 Q CA 1.188 56.926 55.803 -0.109 0.000 0.858 23 Q CB -0.766 27.953 28.738 -0.032 0.000 0.907 23 Q HN 0.323 nan 8.270 nan 0.000 0.433 24 V N 0.490 120.347 119.914 -0.095 0.000 2.379 24 V HA -0.206 3.914 4.120 0.000 0.000 0.245 24 V C 2.136 178.220 176.094 -0.016 0.000 1.044 24 V CA 1.680 63.953 62.300 -0.046 0.000 1.036 24 V CB -0.401 31.375 31.823 -0.078 0.000 0.664 24 V HN 0.314 nan 8.190 nan 0.000 0.453 25 E N -0.650 119.515 120.200 -0.058 0.000 2.051 25 E HA -0.206 4.145 4.350 0.000 0.000 0.192 25 E C 2.183 178.890 176.600 0.178 0.000 0.991 25 E CA 1.493 57.906 56.400 0.022 0.000 0.799 25 E CB -0.148 29.564 29.700 0.021 0.000 0.748 25 E HN 0.651 nan 8.360 nan 0.000 0.449 26 Y N -0.186 120.163 120.300 0.081 0.000 2.421 26 Y HA -0.037 4.513 4.550 0.000 0.000 0.292 26 Y C 2.068 177.990 175.900 0.037 0.000 1.136 26 Y CA 0.600 58.730 58.100 0.051 0.000 1.255 26 Y CB -0.984 37.504 38.460 0.047 0.000 0.991 26 Y HN 0.082 nan 8.280 nan 0.000 0.552 27 A N -0.283 122.645 122.820 0.180 0.000 1.969 27 A HA -0.089 4.231 4.320 0.000 0.000 0.218 27 A C 2.348 179.991 177.584 0.099 0.000 1.169 27 A CA 0.979 53.086 52.037 0.117 0.000 0.635 27 A CB -0.906 18.146 19.000 0.086 0.000 0.810 27 A HN 0.441 nan 8.150 nan 0.000 0.445 28 L N -0.612 120.669 121.223 0.096 0.000 2.109 28 L HA -0.119 4.221 4.340 0.000 0.000 0.207 28 L C 2.454 179.366 176.870 0.070 0.000 1.086 28 L CA 0.890 55.773 54.840 0.072 0.000 0.760 28 L CB -0.291 41.804 42.059 0.060 0.000 0.910 28 L HN 0.306 nan 8.230 nan 0.000 0.437 29 E N 0.060 120.316 120.200 0.094 0.000 2.160 29 E HA -0.212 4.139 4.350 0.000 0.000 0.195 29 E C 2.205 178.831 176.600 0.044 0.000 0.991 29 E CA 1.290 57.728 56.400 0.064 0.000 0.810 29 E CB -0.197 29.541 29.700 0.063 0.000 0.742 29 E HN 0.487 nan 8.360 nan 0.000 0.466 30 A N 0.728 123.583 122.820 0.059 0.000 1.969 30 A HA -0.094 4.226 4.320 0.000 0.000 0.218 30 A C 2.572 180.186 177.584 0.050 0.000 1.169 30 A CA 1.117 53.184 52.037 0.050 0.000 0.635 30 A CB -0.409 18.629 19.000 0.062 0.000 0.810 30 A HN 0.139 nan 8.150 nan 0.000 0.445 31 V N 0.318 120.265 119.914 0.055 0.000 2.358 31 V HA -0.244 3.876 4.120 0.000 0.000 0.246 31 V C 2.353 178.459 176.094 0.019 0.000 1.047 31 V CA 2.183 64.511 62.300 0.047 0.000 1.035 31 V CB -0.662 31.187 31.823 0.044 0.000 0.658 31 V HN 0.535 nan 8.190 nan 0.000 0.452 32 K N 0.125 120.534 120.400 0.016 0.000 2.103 32 K HA -0.211 4.110 4.320 0.000 0.000 0.207 32 K C 2.311 178.907 176.600 -0.006 0.000 1.048 32 K CA 1.497 57.785 56.287 0.001 0.000 0.930 32 K CB -0.248 32.256 32.500 0.007 0.000 0.716 32 K HN 0.330 nan 8.250 nan 0.000 0.444 33 R N 1.362 121.863 120.500 0.001 0.000 2.276 33 R HA -0.018 4.322 4.340 0.000 0.000 0.203 33 R C 0.655 176.950 176.300 -0.008 0.000 1.017 33 R CA 0.312 56.409 56.100 -0.004 0.000 1.010 33 R CB -0.018 30.282 30.300 0.000 0.000 0.900 33 R HN 0.097 nan 8.270 nan 0.000 0.469 34 G N 0.579 109.377 108.800 -0.004 0.000 2.569 34 G HA2 0.079 4.039 3.960 0.000 0.000 0.249 34 G HA3 0.079 4.039 3.960 0.000 0.000 0.249 34 G C -0.295 174.571 174.900 -0.057 0.000 1.216 34 G CA -0.097 44.992 45.100 -0.017 0.000 0.845 34 G HN 0.355 nan 8.290 nan 0.000 0.568 35 T N -1.762 112.742 114.554 -0.083 0.000 2.937 35 T HA 0.081 4.431 4.350 0.000 0.000 0.316 35 T C 0.798 175.420 174.700 -0.131 0.000 1.079 35 T CA -0.486 61.551 62.100 -0.105 0.000 1.131 35 T CB 0.423 69.217 68.868 -0.123 0.000 1.000 35 T HN 0.678 nan 8.240 nan 0.000 0.549 36 C N 3.041 122.272 119.300 -0.115 0.000 2.676 36 C HA 0.635 5.095 4.460 0.000 0.000 0.416 36 C C 0.620 175.521 174.990 -0.148 0.000 1.299 36 C CA 0.331 59.277 59.018 -0.120 0.000 2.048 36 C CB -1.547 26.131 27.740 -0.102 0.000 2.713 36 C HN 1.228 nan 8.230 nan 0.000 0.624 37 A N 4.571 127.302 122.820 -0.148 0.000 2.455 37 A HA 0.753 5.074 4.320 0.000 0.000 0.300 37 A C -0.977 176.524 177.584 -0.138 0.000 1.040 37 A CA -0.364 51.579 52.037 -0.156 0.000 0.697 37 A CB 1.539 20.426 19.000 -0.188 0.000 1.265 37 A HN 1.752 nan 8.150 nan 0.000 0.407 38 V N 0.822 120.663 119.914 -0.122 0.000 3.049 38 V HA 0.949 5.069 4.120 0.000 0.000 0.309 38 V C -0.257 175.781 176.094 -0.094 0.000 1.148 38 V CA 0.427 62.658 62.300 -0.114 0.000 0.990 38 V CB 2.348 34.116 31.823 -0.092 0.000 1.039 38 V HN 1.869 nan 8.190 nan 0.000 0.430 39 G N 3.400 112.143 108.800 -0.095 0.000 2.719 39 G HA2 0.681 4.641 3.960 0.000 0.000 0.298 39 G HA3 0.681 4.641 3.960 0.000 0.000 0.298 39 G C -1.285 173.581 174.900 -0.057 0.000 1.433 39 G CA -0.018 45.041 45.100 -0.068 0.000 1.034 39 G HN 1.632 nan 8.290 nan 0.000 0.517 40 V N -0.273 119.633 119.914 -0.014 0.000 2.638 40 V HA 0.829 4.949 4.120 0.000 0.000 0.306 40 V C -0.456 175.678 176.094 0.067 0.000 1.052 40 V CA -1.345 60.967 62.300 0.019 0.000 0.885 40 V CB 1.747 33.638 31.823 0.112 0.000 0.999 40 V HN 0.926 nan 8.190 nan 0.000 0.424 41 K N 3.582 124.033 120.400 0.085 0.000 2.213 41 K HA 0.782 5.102 4.320 0.000 0.000 0.270 41 K C 0.324 177.053 176.600 0.215 0.000 1.002 41 K CA -0.082 56.268 56.287 0.106 0.000 0.868 41 K CB 1.832 34.352 32.500 0.034 0.000 1.093 41 K HN 0.960 nan 8.250 nan 0.000 0.454 42 G N 1.821 110.721 108.800 0.167 0.000 2.582 42 G HA2 0.019 3.979 3.960 0.000 0.000 0.232 42 G HA3 0.019 3.979 3.960 0.000 0.000 0.232 42 G C 0.168 175.151 174.900 0.139 0.000 1.458 42 G CA -0.525 44.664 45.100 0.150 0.000 1.062 42 G HN 0.733 nan 8.290 nan 0.000 0.566 43 K N -0.074 120.393 120.400 0.112 0.000 2.361 43 K HA 0.041 4.361 4.320 0.000 0.000 0.194 43 K C 0.462 177.148 176.600 0.143 0.000 1.032 43 K CA 0.668 57.019 56.287 0.106 0.000 1.048 43 K CB 0.060 32.598 32.500 0.064 0.000 0.842 43 K HN 0.577 nan 8.250 nan 0.000 0.526 44 N N 0.118 118.921 118.700 0.171 0.000 2.381 44 N HA 0.055 4.795 4.740 0.000 0.000 0.257 44 N C -0.506 175.176 175.510 0.286 0.000 1.409 44 N CA -0.234 52.929 53.050 0.188 0.000 0.836 44 N CB -0.552 37.980 38.487 0.074 0.000 1.384 44 N HN 0.225 nan 8.380 nan 0.000 0.490 45 C N -2.191 117.359 119.300 0.416 0.000 3.165 45 C HA 0.814 5.275 4.460 0.000 0.000 0.345 45 C C -1.670 173.471 174.990 0.252 0.000 1.367 45 C CA -0.650 58.643 59.018 0.458 0.000 1.205 45 C CB 1.240 29.124 27.740 0.239 0.000 1.447 45 C HN -0.048 nan 8.230 nan 0.000 0.451 46 V N 0.705 120.721 119.914 0.169 0.000 2.808 46 V HA 0.798 4.918 4.120 0.000 0.000 0.308 46 V C -0.605 175.522 176.094 0.055 0.000 1.099 46 V CA -0.406 61.924 62.300 0.050 0.000 0.920 46 V CB 1.639 33.422 31.823 -0.066 0.000 1.014 46 V HN 0.999 nan 8.190 nan 0.000 0.425 47 V N 4.823 124.756 119.914 0.032 0.000 2.680 47 V HA 0.611 4.731 4.120 0.000 0.000 0.309 47 V C -0.632 175.453 176.094 -0.016 0.000 1.052 47 V CA -0.616 61.689 62.300 0.009 0.000 0.908 47 V CB 2.100 33.922 31.823 -0.001 0.000 1.001 47 V HN 0.666 nan 8.190 nan 0.000 0.431 48 L N 3.174 124.380 121.223 -0.029 0.000 2.381 48 L HA 0.865 5.205 4.340 0.000 0.000 0.274 48 L C 0.278 177.111 176.870 -0.062 0.000 0.988 48 L CA -0.345 54.467 54.840 -0.046 0.000 0.824 48 L CB 2.115 44.151 42.059 -0.039 0.000 1.263 48 L HN 0.816 nan 8.230 nan 0.000 0.410 49 G N 1.735 110.488 108.800 -0.077 0.000 2.542 49 G HA2 0.661 4.621 3.960 0.000 0.000 0.311 49 G HA3 0.661 4.621 3.960 0.000 0.000 0.311 49 G C -1.298 173.539 174.900 -0.104 0.000 1.298 49 G CA -0.291 44.755 45.100 -0.089 0.000 0.973 49 G HN 0.616 nan 8.290 nan 0.000 0.487 50 C N 0.637 119.871 119.300 -0.109 0.000 2.802 50 C HA 0.726 5.186 4.460 0.000 0.000 0.307 50 C C 0.050 174.971 174.990 -0.115 0.000 1.222 50 C CA -0.964 57.975 59.018 -0.132 0.000 1.580 50 C CB 1.624 29.267 27.740 -0.161 0.000 2.119 50 C HN 0.954 nan 8.230 nan 0.000 0.479 51 E N 1.168 121.297 120.200 -0.119 0.000 2.248 51 E HA 0.637 4.987 4.350 0.000 0.000 0.272 51 E C -0.917 175.629 176.600 -0.091 0.000 1.008 51 E CA -0.607 55.735 56.400 -0.096 0.000 0.856 51 E CB 0.991 30.636 29.700 -0.091 0.000 1.120 51 E HN 0.553 nan 8.360 nan 0.000 0.397 52 R N 2.170 122.628 120.500 -0.069 0.000 2.338 52 R HA 0.314 4.654 4.340 0.000 0.000 0.317 52 R C 0.229 176.501 176.300 -0.047 0.000 0.968 52 R CA -0.813 55.253 56.100 -0.057 0.000 0.849 52 R CB 1.615 31.888 30.300 -0.044 0.000 1.128 52 R HN 0.503 nan 8.270 nan 0.000 0.448 53 R N 0.653 121.127 120.500 -0.043 0.000 2.980 53 R HA 0.002 4.342 4.340 0.000 0.000 0.285 53 R C -0.086 176.198 176.300 -0.026 0.000 1.072 53 R CA 0.674 56.753 56.100 -0.034 0.000 1.203 53 R CB 0.417 30.700 30.300 -0.027 0.000 1.163 53 R HN 0.557 nan 8.270 nan 0.000 0.545 54 S N -1.155 114.532 115.700 -0.022 0.000 3.067 54 S HA 0.047 4.518 4.470 0.000 0.000 0.253 54 S C 0.587 175.179 174.600 -0.014 0.000 0.942 54 S CA -0.349 57.841 58.200 -0.018 0.000 1.197 54 S CB 0.904 64.093 63.200 -0.019 0.000 1.143 54 S HN 0.689 nan 8.310 nan 0.000 0.638 55 T N 2.365 116.911 114.554 -0.013 0.000 2.897 55 T HA 0.054 4.404 4.350 0.000 0.000 0.271 55 T C 0.173 174.868 174.700 -0.009 0.000 1.084 55 T CA 1.117 63.211 62.100 -0.011 0.000 1.123 55 T CB -0.029 68.833 68.868 -0.010 0.000 0.865 55 T HN 0.147 nan 8.240 nan 0.000 0.496 56 L N 0.690 121.908 121.223 -0.008 0.000 2.526 56 L HA 0.526 4.866 4.340 0.000 0.000 0.263 56 L C -0.754 176.112 176.870 -0.007 0.000 0.943 56 L CA -0.857 53.980 54.840 -0.006 0.000 0.859 56 L CB 2.169 44.225 42.059 -0.004 0.000 1.313 56 L HN -0.167 nan 8.230 nan 0.000 0.406 57 K N 3.988 124.385 120.400 -0.006 0.000 2.578 57 K HA 0.625 4.945 4.320 0.000 0.000 0.250 57 K C -0.907 175.690 176.600 -0.004 0.000 0.955 57 K CA -0.377 55.906 56.287 -0.006 0.000 0.825 57 K CB 1.637 34.132 32.500 -0.007 0.000 1.151 57 K HN 0.491 nan 8.250 nan 0.000 0.432 58 L N 3.088 124.309 121.223 -0.003 0.000 4.886 58 L HA 0.030 4.370 4.340 0.000 0.000 0.518 58 L C -0.887 175.983 176.870 -0.001 0.000 0.845 58 L CA 0.368 55.207 54.840 -0.002 0.000 2.020 58 L CB -0.416 41.642 42.059 -0.002 0.000 1.591 58 L HN 0.640 nan 8.230 nan 0.000 0.535 59 Q N -0.395 119.404 119.800 -0.001 0.000 2.318 59 Q HA 0.373 4.713 4.340 0.000 0.000 0.222 59 Q C -0.317 175.684 176.000 0.001 0.000 1.003 59 Q CA -0.330 55.474 55.803 0.000 0.000 0.936 59 Q CB 0.974 29.712 28.738 0.000 0.000 1.204 59 Q HN 0.117 nan 8.270 nan 0.000 0.524 60 D N 1.138 121.540 120.400 0.002 0.000 2.485 60 D HA 0.036 4.676 4.640 0.000 0.000 0.221 60 D C -0.152 176.150 176.300 0.004 0.000 1.112 60 D CA -0.415 53.587 54.000 0.003 0.000 0.911 60 D CB 0.512 41.314 40.800 0.004 0.000 1.019 60 D HN 0.569 nan 8.370 nan 0.000 0.516 61 T N 2.141 116.696 114.554 0.002 0.000 4.287 61 T HA -0.091 4.259 4.350 0.000 0.000 0.253 61 T C 2.149 176.852 174.700 0.004 0.000 0.904 61 T CA 0.077 62.179 62.100 0.002 0.000 1.004 61 T CB -1.513 67.355 68.868 -0.000 0.000 1.271 61 T HN 0.626 nan 8.240 nan 0.000 0.681 62 I N -1.708 118.867 120.570 0.008 0.000 2.482 62 I HA -0.292 3.878 4.170 0.000 0.000 0.253 62 I C 0.740 176.864 176.117 0.012 0.000 0.964 62 I CA 1.311 62.617 61.300 0.010 0.000 1.343 62 I CB -2.427 35.578 38.000 0.009 0.000 1.017 62 I HN 0.242 nan 8.210 nan 0.000 0.446 63 T N 5.387 119.948 114.554 0.012 0.000 2.831 63 T HA 0.159 4.509 4.350 0.000 0.000 0.291 63 T C -1.765 172.947 174.700 0.020 0.000 0.981 63 T CA -0.520 61.589 62.100 0.015 0.000 1.174 63 T CB 0.011 68.886 68.868 0.012 0.000 0.929 63 T HN 0.409 nan 8.240 nan 0.000 0.532 64 P HA 0.037 nan 4.420 nan 0.000 0.261 64 P C 0.177 177.505 177.300 0.045 0.000 1.173 64 P CA -0.169 62.955 63.100 0.040 0.000 0.760 64 P CB 0.411 32.141 31.700 0.050 0.000 0.783 65 S N 2.350 118.075 115.700 0.041 0.000 2.641 65 S HA 0.211 4.681 4.470 0.000 0.000 0.261 65 S C 1.023 175.656 174.600 0.055 0.000 1.257 65 S CA -0.299 57.919 58.200 0.031 0.000 0.983 65 S CB 1.054 64.266 63.200 0.020 0.000 0.990 65 S HN 0.331 nan 8.310 nan 0.000 0.572 66 K N -0.646 119.758 120.400 0.007 0.000 2.361 66 K HA 0.364 4.684 4.320 0.000 0.000 0.194 66 K C -0.554 176.053 176.600 0.012 0.000 1.032 66 K CA 0.121 56.390 56.287 -0.030 0.000 1.048 66 K CB 0.207 32.593 32.500 -0.190 0.000 0.842 66 K HN 0.509 nan 8.250 nan 0.000 0.526 67 V N 1.453 121.377 119.914 0.017 0.000 2.347 67 V HA 0.346 4.466 4.120 0.000 0.000 0.280 67 V C -0.525 175.597 176.094 0.045 0.000 1.021 67 V CA -0.761 61.554 62.300 0.025 0.000 0.847 67 V CB 1.429 33.251 31.823 -0.002 0.000 0.990 67 V HN 0.009 nan 8.190 nan 0.000 0.444 68 S N 4.343 120.079 115.700 0.059 0.000 2.501 68 S HA 0.511 4.981 4.470 0.000 0.000 0.301 68 S C -0.305 174.307 174.600 0.020 0.000 1.096 68 S CA -0.908 57.318 58.200 0.042 0.000 1.063 68 S CB 1.408 64.636 63.200 0.047 0.000 1.042 68 S HN 0.641 nan 8.310 nan 0.000 0.494 69 K N 2.468 122.877 120.400 0.015 0.000 2.276 69 K HA 0.312 4.632 4.320 0.000 0.000 0.285 69 K C 0.355 176.953 176.600 -0.003 0.000 1.062 69 K CA -0.496 55.794 56.287 0.006 0.000 0.918 69 K CB 0.602 33.113 32.500 0.017 0.000 1.055 69 K HN 0.422 nan 8.250 nan 0.000 0.477 70 I N 0.878 121.433 120.570 -0.024 0.000 2.585 70 I HA 0.004 4.174 4.170 0.000 0.000 0.254 70 I C 0.781 176.889 176.117 -0.015 0.000 1.129 70 I CA 1.136 62.419 61.300 -0.027 0.000 1.455 70 I CB -0.439 37.531 38.000 -0.050 0.000 1.111 70 I HN 0.674 nan 8.210 nan 0.000 0.433 71 D N -1.071 119.314 120.400 -0.026 0.000 2.812 71 D HA 0.172 4.812 4.640 0.000 0.000 0.318 71 D C 0.805 177.149 176.300 0.075 0.000 1.234 71 D CA 0.259 54.285 54.000 0.044 0.000 0.989 71 D CB 1.492 42.352 40.800 0.101 0.000 1.442 71 D HN -0.083 nan 8.370 nan 0.000 0.537 72 S N -0.617 115.188 115.700 0.176 0.000 2.515 72 S HA -0.121 4.350 4.470 0.000 0.000 0.231 72 S C 1.192 175.920 174.600 0.213 0.000 0.987 72 S CA 0.963 59.258 58.200 0.158 0.000 0.936 72 S CB -0.476 62.802 63.200 0.129 0.000 0.766 72 S HN 0.594 nan 8.310 nan 0.000 0.528 73 H N -0.690 118.416 119.070 0.060 0.000 2.923 73 H HA 0.583 5.139 4.556 0.000 0.000 0.268 73 H C -0.437 174.950 175.328 0.098 0.000 1.148 73 H CA -0.454 55.651 56.048 0.096 0.000 1.146 73 H CB -0.309 29.515 29.762 0.103 0.000 1.607 73 H HN 0.274 nan 8.280 nan 0.000 0.566 74 V N 1.830 121.572 119.914 -0.286 0.000 2.808 74 V HA 0.459 4.579 4.120 0.000 0.000 0.308 74 V C -0.140 175.888 176.094 -0.109 0.000 1.099 74 V CA -0.845 61.304 62.300 -0.252 0.000 0.920 74 V CB 2.226 33.798 31.823 -0.419 0.000 1.014 74 V HN 0.283 nan 8.190 nan 0.000 0.425 75 V N 2.478 122.357 119.914 -0.059 0.000 3.074 75 V HA 0.877 4.997 4.120 0.000 0.000 0.314 75 V C -1.018 175.066 176.094 -0.017 0.000 1.117 75 V CA -0.993 61.293 62.300 -0.024 0.000 1.014 75 V CB 2.202 34.024 31.823 -0.001 0.000 1.057 75 V HN 0.868 nan 8.190 nan 0.000 0.438 76 L N 2.427 123.652 121.223 0.004 0.000 2.464 76 L HA 0.887 5.227 4.340 0.000 0.000 0.266 76 L C -0.269 176.642 176.870 0.067 0.000 0.965 76 L CA -0.002 54.851 54.840 0.022 0.000 0.833 76 L CB 2.171 44.234 42.059 0.007 0.000 1.296 76 L HN 1.176 nan 8.230 nan 0.000 0.405 77 S N 2.837 118.578 115.700 0.068 0.000 2.677 77 S HA 0.891 5.361 4.470 0.000 0.000 0.304 77 S C -0.728 173.957 174.600 0.141 0.000 1.108 77 S CA -0.589 57.654 58.200 0.071 0.000 0.944 77 S CB 2.041 65.213 63.200 -0.046 0.000 1.127 77 S HN 0.758 nan 8.310 nan 0.000 0.511 78 F N -1.932 117.986 119.950 -0.053 0.000 2.779 78 F HA 0.868 5.395 4.527 0.000 0.000 0.316 78 F C -1.261 174.510 175.800 -0.048 0.000 1.164 78 F CA -0.858 57.109 58.000 -0.055 0.000 0.924 78 F CB 1.198 40.166 39.000 -0.054 0.000 1.348 78 F HN 0.576 nan 8.300 nan 0.000 0.467 79 S N 0.369 116.082 115.700 0.021 0.000 2.575 79 S HA 0.870 5.340 4.470 0.000 0.000 0.278 79 S C -0.214 174.499 174.600 0.188 0.000 1.139 79 S CA -0.123 58.051 58.200 -0.044 0.000 0.954 79 S CB 1.216 64.374 63.200 -0.070 0.000 1.054 79 S HN 1.732 nan 8.310 nan 0.000 0.483 80 G N 1.678 110.593 108.800 0.191 0.000 2.250 80 G HA2 0.032 3.993 3.960 0.000 0.000 0.252 80 G HA3 0.032 3.993 3.960 0.000 0.000 0.252 80 G C -1.631 173.410 174.900 0.235 0.000 1.325 80 G CA -1.161 44.053 45.100 0.189 0.000 1.091 80 G HN 0.696 nan 8.290 nan 0.000 0.476 81 L N 1.676 122.993 121.223 0.156 0.000 2.534 81 L HA 0.145 4.486 4.340 0.000 0.000 0.271 81 L C 1.732 178.665 176.870 0.104 0.000 1.178 81 L CA 0.029 54.936 54.840 0.111 0.000 0.907 81 L CB 0.213 42.306 42.059 0.056 0.000 1.164 81 L HN 0.674 nan 8.230 nan 0.000 0.482 82 N N 2.567 121.351 118.700 0.140 0.000 2.084 82 N HA -0.177 4.563 4.740 0.000 0.000 0.190 82 N C 1.893 177.365 175.510 -0.063 0.000 1.030 82 N CA 1.118 54.228 53.050 0.100 0.000 0.849 82 N CB -0.007 38.577 38.487 0.163 0.000 1.012 82 N HN 0.835 nan 8.380 nan 0.000 0.423 83 A N 1.633 124.442 122.820 -0.018 0.000 1.892 83 A HA -0.227 4.094 4.320 0.000 0.000 0.218 83 A C 1.662 179.215 177.584 -0.052 0.000 1.188 83 A CA 1.911 53.929 52.037 -0.030 0.000 0.631 83 A CB -0.522 18.472 19.000 -0.010 0.000 0.822 83 A HN 0.165 nan 8.150 nan 0.000 0.447 84 D N -0.131 120.245 120.400 -0.039 0.000 2.144 84 D HA -0.129 4.511 4.640 0.000 0.000 0.199 84 D C 2.486 178.749 176.300 -0.062 0.000 0.984 84 D CA 1.769 55.783 54.000 0.025 0.000 0.834 84 D CB -0.341 40.515 40.800 0.094 0.000 0.955 84 D HN 0.603 nan 8.370 nan 0.000 0.465 85 S N 0.390 115.895 115.700 -0.325 0.000 2.382 85 S HA -0.158 4.312 4.470 0.000 0.000 0.228 85 S C 1.917 176.286 174.600 -0.385 0.000 1.027 85 S CA 0.582 58.421 58.200 -0.600 0.000 0.991 85 S CB -0.252 61.993 63.200 -1.592 0.000 0.823 85 S HN 0.176 nan 8.310 nan 0.000 0.469 86 R N 0.634 120.981 120.500 -0.254 0.000 2.091 86 R HA -0.030 4.310 4.340 0.000 0.000 0.238 86 R C 2.265 178.506 176.300 -0.098 0.000 1.136 86 R CA 1.656 57.672 56.100 -0.140 0.000 0.959 86 R CB -0.673 29.582 30.300 -0.076 0.000 0.856 86 R HN 0.427 nan 8.270 nan 0.000 0.437 87 I N 1.203 121.737 120.570 -0.061 0.000 2.163 87 I HA -0.271 3.899 4.170 0.000 0.000 0.243 87 I C 2.468 178.523 176.117 -0.103 0.000 1.085 87 I CA 1.476 62.770 61.300 -0.011 0.000 1.347 87 I CB -1.018 37.059 38.000 0.130 0.000 1.044 87 I HN 0.204 nan 8.210 nan 0.000 0.408 88 L N 0.174 121.244 121.223 -0.254 0.000 2.046 88 L HA -0.198 4.143 4.340 0.000 0.000 0.208 88 L C 2.611 179.358 176.870 -0.204 0.000 1.077 88 L CA 1.323 55.936 54.840 -0.378 0.000 0.747 88 L CB -0.398 41.330 42.059 -0.552 0.000 0.896 88 L HN 0.154 nan 8.230 nan 0.000 0.432 89 I N -0.335 120.135 120.570 -0.167 0.000 2.315 89 I HA -0.257 3.913 4.170 0.000 0.000 0.248 89 I C 2.602 178.692 176.117 -0.045 0.000 1.117 89 I CA 0.997 62.239 61.300 -0.096 0.000 1.404 89 I CB -0.145 37.798 38.000 -0.093 0.000 1.071 89 I HN 0.249 nan 8.210 nan 0.000 0.419 90 E N 1.722 121.899 120.200 -0.038 0.000 2.051 90 E HA -0.215 4.135 4.350 0.000 0.000 0.192 90 E C 2.063 178.676 176.600 0.022 0.000 0.991 90 E CA 1.648 58.045 56.400 -0.005 0.000 0.799 90 E CB -0.055 29.645 29.700 0.001 0.000 0.748 90 E HN 0.257 nan 8.360 nan 0.000 0.449 91 K N 0.008 120.430 120.400 0.037 0.000 2.063 91 K HA -0.119 4.201 4.320 0.000 0.000 0.208 91 K C 2.208 178.920 176.600 0.186 0.000 1.048 91 K CA 1.226 57.588 56.287 0.126 0.000 0.928 91 K CB -0.298 32.284 32.500 0.136 0.000 0.713 91 K HN 0.218 nan 8.250 nan 0.000 0.442 92 A N 1.706 124.614 122.820 0.147 0.000 1.902 92 A HA -0.181 4.139 4.320 0.000 0.000 0.217 92 A C 2.119 179.716 177.584 0.022 0.000 1.181 92 A CA 1.356 53.470 52.037 0.129 0.000 0.623 92 A CB -0.405 18.629 19.000 0.057 0.000 0.818 92 A HN 0.219 nan 8.150 nan 0.000 0.443 93 R N -0.785 119.722 120.500 0.012 0.000 2.081 93 R HA -0.083 4.258 4.340 0.000 0.000 0.235 93 R C 2.054 178.352 176.300 -0.004 0.000 1.131 93 R CA 1.447 57.548 56.100 0.001 0.000 0.960 93 R CB -0.590 29.712 30.300 0.004 0.000 0.856 93 R HN 0.379 nan 8.270 nan 0.000 0.436 94 V N 1.144 121.058 119.914 -0.001 0.000 2.287 94 V HA -0.263 3.857 4.120 0.000 0.000 0.248 94 V C 2.282 178.347 176.094 -0.049 0.000 1.053 94 V CA 2.172 64.467 62.300 -0.009 0.000 1.027 94 V CB -0.456 31.374 31.823 0.012 0.000 0.646 94 V HN 0.326 nan 8.190 nan 0.000 0.447 95 E N 0.775 120.900 120.200 -0.124 0.000 2.110 95 E HA -0.171 4.179 4.350 0.000 0.000 0.193 95 E C 2.063 178.603 176.600 -0.099 0.000 0.988 95 E CA 1.629 57.882 56.400 -0.246 0.000 0.804 95 E CB -0.473 28.782 29.700 -0.741 0.000 0.745 95 E HN 0.517 nan 8.360 nan 0.000 0.458 96 A N 0.411 123.198 122.820 -0.056 0.000 1.902 96 A HA -0.205 4.116 4.320 0.000 0.000 0.217 96 A C 2.146 179.750 177.584 0.033 0.000 1.181 96 A CA 1.609 53.646 52.037 0.001 0.000 0.623 96 A CB -0.505 18.501 19.000 0.009 0.000 0.818 96 A HN 0.248 nan 8.150 nan 0.000 0.443 97 Q N -0.475 119.334 119.800 0.014 0.000 2.083 97 Q HA -0.102 4.238 4.340 0.000 0.000 0.198 97 Q C 2.472 178.478 176.000 0.009 0.000 0.969 97 Q CA 1.584 57.397 55.803 0.016 0.000 0.838 97 Q CB -0.755 27.988 28.738 0.008 0.000 0.900 97 Q HN 0.657 nan 8.270 nan 0.000 0.436 98 S N 0.140 115.838 115.700 -0.002 0.000 2.368 98 S HA -0.198 4.272 4.470 0.000 0.000 0.225 98 S C 1.920 176.510 174.600 -0.017 0.000 1.030 98 S CA 1.169 59.360 58.200 -0.015 0.000 0.999 98 S CB -0.289 62.895 63.200 -0.027 0.000 0.844 98 S HN 0.482 nan 8.310 nan 0.000 0.459 99 H N 1.147 120.158 119.070 -0.099 0.000 2.353 99 H HA 0.013 4.570 4.556 0.000 0.000 0.300 99 H C 2.280 177.538 175.328 -0.115 0.000 1.090 99 H CA 1.761 57.722 56.048 -0.145 0.000 1.327 99 H CB -0.121 29.505 29.762 -0.226 0.000 1.383 99 H HN 0.408 nan 8.280 nan 0.000 0.508 100 R N -0.447 120.087 120.500 0.056 0.000 2.120 100 R HA -0.117 4.224 4.340 0.000 0.000 0.234 100 R C 2.495 178.764 176.300 -0.053 0.000 1.123 100 R CA 1.083 57.192 56.100 0.015 0.000 0.975 100 R CB -0.103 30.216 30.300 0.032 0.000 0.866 100 R HN 0.182 nan 8.270 nan 0.000 0.446 101 L N 0.116 121.306 121.223 -0.056 0.000 2.044 101 L HA -0.128 4.212 4.340 0.000 0.000 0.205 101 L C 2.453 179.268 176.870 -0.091 0.000 1.075 101 L CA 2.116 56.921 54.840 -0.059 0.000 0.747 101 L CB -0.620 41.414 42.059 -0.041 0.000 0.903 101 L HN 0.308 nan 8.230 nan 0.000 0.435 102 T N -3.879 110.596 114.554 -0.132 0.000 2.851 102 T HA -0.047 4.303 4.350 0.000 0.000 0.262 102 T C 1.665 176.245 174.700 -0.200 0.000 1.043 102 T CA 0.633 62.644 62.100 -0.148 0.000 1.140 102 T CB -0.304 68.478 68.868 -0.144 0.000 0.872 102 T HN 0.074 nan 8.240 nan 0.000 0.446 103 L N 0.824 121.845 121.223 -0.336 0.000 2.567 103 L HA 0.327 4.667 4.340 0.000 0.000 0.225 103 L C 0.883 177.634 176.870 -0.198 0.000 1.119 103 L CA 0.828 55.466 54.840 -0.337 0.000 0.871 103 L CB -1.500 40.171 42.059 -0.646 0.000 1.036 103 L HN 0.495 nan 8.230 nan 0.000 0.459 104 E N 1.066 121.174 120.200 -0.153 0.000 2.297 104 E HA -0.236 4.114 4.350 0.000 0.000 0.228 104 E C -0.433 176.131 176.600 -0.061 0.000 1.213 104 E CA 0.569 56.919 56.400 -0.084 0.000 0.712 104 E CB -0.746 28.915 29.700 -0.066 0.000 1.202 104 E HN 0.359 nan 8.360 nan 0.000 0.376 105 D N -1.017 119.356 120.400 -0.045 0.000 2.747 105 D HA 0.168 4.809 4.640 0.000 0.000 0.218 105 D C -2.770 173.594 176.300 0.107 0.000 1.230 105 D CA -1.224 52.781 54.000 0.007 0.000 0.774 105 D CB 1.471 42.279 40.800 0.014 0.000 1.667 105 D HN -0.228 nan 8.370 nan 0.000 0.499 106 P HA 0.134 nan 4.420 nan 0.000 0.272 106 P C 0.207 177.519 177.300 0.021 0.000 1.230 106 P CA -0.546 62.589 63.100 0.058 0.000 0.788 106 P CB 0.520 32.144 31.700 -0.126 0.000 0.949 107 V N -0.551 119.299 119.914 -0.106 0.000 2.999 107 V HA 0.242 4.362 4.120 0.000 0.000 0.307 107 V C 0.634 176.724 176.094 -0.006 0.000 1.084 107 V CA -0.034 62.024 62.300 -0.404 0.000 1.155 107 V CB -0.655 30.994 31.823 -0.290 0.000 0.975 107 V HN 0.765 nan 8.190 nan 0.000 0.490 108 T N 0.743 115.269 114.554 -0.047 0.000 2.918 108 T HA 0.459 4.809 4.350 0.000 0.000 0.283 108 T C 0.995 175.725 174.700 0.050 0.000 1.001 108 T CA -0.126 62.018 62.100 0.073 0.000 1.041 108 T CB 1.461 70.374 68.868 0.075 0.000 1.028 108 T HN 0.595 nan 8.240 nan 0.000 0.511 109 V N 1.093 121.035 119.914 0.048 0.000 2.392 109 V HA -0.123 3.997 4.120 0.000 0.000 0.249 109 V C 2.876 178.862 176.094 -0.180 0.000 1.059 109 V CA 2.015 64.301 62.300 -0.022 0.000 1.051 109 V CB -0.933 30.927 31.823 0.062 0.000 0.658 109 V HN 1.005 nan 8.190 nan 0.000 0.455 110 E N -0.339 119.743 120.200 -0.197 0.000 2.106 110 E HA -0.236 4.114 4.350 0.000 0.000 0.192 110 E C 2.126 178.555 176.600 -0.286 0.000 0.984 110 E CA 1.441 57.565 56.400 -0.459 0.000 0.806 110 E CB -0.166 29.445 29.700 -0.148 0.000 0.750 110 E HN 0.731 nan 8.360 nan 0.000 0.458 111 Y N 1.023 121.199 120.300 -0.206 0.000 2.163 111 Y HA -0.169 4.382 4.550 0.000 0.000 0.288 111 Y C 2.294 178.080 175.900 -0.189 0.000 1.136 111 Y CA 1.367 59.365 58.100 -0.171 0.000 1.147 111 Y CB -0.358 38.001 38.460 -0.168 0.000 0.987 111 Y HN 0.036 nan 8.280 nan 0.000 0.509 112 L N -0.066 121.147 121.223 -0.017 0.000 2.079 112 L HA -0.202 4.138 4.340 0.000 0.000 0.210 112 L C 1.862 178.613 176.870 -0.198 0.000 1.081 112 L CA 2.530 57.337 54.840 -0.055 0.000 0.752 112 L CB -1.216 40.820 42.059 -0.038 0.000 0.896 112 L HN 0.373 nan 8.230 nan 0.000 0.433 113 T N -0.446 113.910 114.554 -0.330 0.000 2.737 113 T HA -0.209 4.141 4.350 0.000 0.000 0.265 113 T C 1.909 176.198 174.700 -0.685 0.000 1.038 113 T CA 1.549 63.379 62.100 -0.449 0.000 1.144 113 T CB -0.175 68.352 68.868 -0.568 0.000 0.866 113 T HN 0.335 nan 8.240 nan 0.000 0.434 114 R N -0.296 119.712 120.500 -0.819 0.000 2.105 114 R HA -0.151 4.189 4.340 0.000 0.000 0.239 114 R C 2.280 178.255 176.300 -0.542 0.000 1.135 114 R CA 1.334 56.908 56.100 -0.877 0.000 0.967 114 R CB -0.465 29.489 30.300 -0.577 0.000 0.861 114 R HN 0.481 nan 8.270 nan 0.000 0.442 115 Y N 0.438 120.388 120.300 -0.584 0.000 2.133 115 Y HA -0.182 4.368 4.550 0.000 0.000 0.287 115 Y C 1.954 177.671 175.900 -0.305 0.000 1.134 115 Y CA 1.757 59.607 58.100 -0.416 0.000 1.133 115 Y CB -0.499 37.738 38.460 -0.372 0.000 0.987 115 Y HN -0.131 nan 8.280 nan 0.000 0.502 116 V N 0.816 120.481 119.914 -0.416 0.000 2.332 116 V HA -0.359 3.761 4.120 0.000 0.000 0.248 116 V C 2.719 178.545 176.094 -0.447 0.000 1.055 116 V CA 1.982 64.004 62.300 -0.464 0.000 1.038 116 V CB -1.736 29.915 31.823 -0.287 0.000 0.651 116 V HN 0.583 nan 8.190 nan 0.000 0.450 117 A N 0.469 123.054 122.820 -0.391 0.000 1.933 117 A HA -0.088 4.232 4.320 0.000 0.000 0.218 117 A C 2.418 179.872 177.584 -0.216 0.000 1.175 117 A CA 1.917 53.794 52.037 -0.267 0.000 0.628 117 A CB -1.168 17.673 19.000 -0.264 0.000 0.814 117 A HN 0.540 nan 8.150 nan 0.000 0.444 118 G N -0.528 108.103 108.800 -0.281 0.000 2.418 118 G HA2 -0.112 3.848 3.960 0.000 0.000 0.217 118 G HA3 -0.112 3.848 3.960 0.000 0.000 0.217 118 G C 1.503 176.298 174.900 -0.174 0.000 1.158 118 G CA 1.198 46.183 45.100 -0.192 0.000 0.771 118 G HN 0.313 nan 8.290 nan 0.000 0.545 119 V N 0.560 120.274 119.914 -0.334 0.000 2.332 119 V HA -0.273 3.848 4.120 0.000 0.000 0.248 119 V C 2.909 178.987 176.094 -0.027 0.000 1.055 119 V CA 2.307 64.474 62.300 -0.222 0.000 1.038 119 V CB -0.617 30.919 31.823 -0.478 0.000 0.651 119 V HN 0.439 nan 8.190 nan 0.000 0.450 120 Q N -0.813 118.892 119.800 -0.158 0.000 2.079 120 Q HA -0.239 4.101 4.340 0.000 0.000 0.200 120 Q C 2.457 178.544 176.000 0.145 0.000 0.974 120 Q CA 1.519 57.333 55.803 0.018 0.000 0.840 120 Q CB -0.285 28.402 28.738 -0.085 0.000 0.898 120 Q HN 0.546 nan 8.270 nan 0.000 0.430 121 Q N 1.299 121.136 119.800 0.062 0.000 2.050 121 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 121 Q C 1.987 178.045 176.000 0.097 0.000 0.980 121 Q CA 1.497 57.341 55.803 0.068 0.000 0.840 121 Q CB -0.124 28.636 28.738 0.036 0.000 0.898 121 Q HN 0.260 nan 8.270 nan 0.000 0.424 122 R N -0.837 119.733 120.500 0.118 0.000 2.117 122 R HA -0.176 4.164 4.340 0.000 0.000 0.243 122 R C 1.629 177.999 176.300 0.118 0.000 1.143 122 R CA 1.490 57.653 56.100 0.106 0.000 0.968 122 R CB -0.188 30.184 30.300 0.119 0.000 0.863 122 R HN 0.267 nan 8.270 nan 0.000 0.444 123 Y N -0.323 120.010 120.300 0.056 0.000 2.553 123 Y HA -0.053 4.497 4.550 0.000 0.000 0.303 123 Y C 1.904 177.796 175.900 -0.014 0.000 1.194 123 Y CA 1.176 59.291 58.100 0.025 0.000 1.305 123 Y CB 0.170 38.661 38.460 0.052 0.000 1.045 123 Y HN 0.200 nan 8.280 nan 0.000 0.514 124 T N -3.423 111.191 114.554 0.099 0.000 3.023 124 T HA 0.034 4.384 4.350 0.000 0.000 0.253 124 T C 0.800 175.472 174.700 -0.046 0.000 1.038 124 T CA 0.051 62.160 62.100 0.015 0.000 0.962 124 T CB 0.000 68.871 68.868 0.005 0.000 1.018 124 T HN 0.446 nan 8.240 nan 0.000 0.521 125 Q N 0.511 120.288 119.800 -0.038 0.000 2.248 125 Q HA 0.512 4.852 4.340 0.000 0.000 0.324 125 Q C -1.185 174.775 176.000 -0.067 0.000 0.867 125 Q CA -0.596 55.174 55.803 -0.056 0.000 1.101 125 Q CB 0.700 29.419 28.738 -0.032 0.000 1.328 125 Q HN 0.157 nan 8.270 nan 0.000 0.408 126 S N 0.090 115.729 115.700 -0.101 0.000 2.521 126 S HA 0.730 5.200 4.470 0.000 0.000 0.295 126 S C 0.008 174.525 174.600 -0.139 0.000 1.098 126 S CA -0.514 57.605 58.200 -0.135 0.000 0.999 126 S CB 1.722 64.790 63.200 -0.220 0.000 1.034 126 S HN 0.523 nan 8.310 nan 0.000 0.483 127 G N 0.350 109.073 108.800 -0.129 0.000 2.491 127 G HA2 0.444 4.404 3.960 0.000 0.000 0.242 127 G HA3 0.444 4.404 3.960 0.000 0.000 0.242 127 G C 1.091 175.904 174.900 -0.146 0.000 1.266 127 G CA 0.228 45.242 45.100 -0.144 0.000 0.844 127 G HN 1.555 nan 8.290 nan 0.000 0.571 128 G N -0.967 107.739 108.800 -0.158 0.000 2.162 128 G HA2 0.032 3.992 3.960 0.000 0.000 0.260 128 G HA3 0.032 3.992 3.960 0.000 0.000 0.260 128 G C 0.347 175.309 174.900 0.103 0.000 0.976 128 G CA 1.017 46.111 45.100 -0.010 0.000 0.655 128 G HN 2.183 nan 8.290 nan 0.000 0.533 129 V N -2.701 117.206 119.914 -0.012 0.000 3.007 129 V HA 0.961 5.081 4.120 0.000 0.000 0.311 129 V C -0.081 176.005 176.094 -0.015 0.000 1.120 129 V CA -0.781 61.500 62.300 -0.032 0.000 0.980 129 V CB 1.774 33.486 31.823 -0.183 0.000 1.033 129 V HN 0.950 nan 8.190 nan 0.000 0.429 130 R N 2.131 122.630 120.500 -0.002 0.000 2.643 130 R HA 0.816 5.156 4.340 0.000 0.000 0.272 130 R C -2.825 173.461 176.300 -0.023 0.000 0.995 130 R CA -1.819 54.277 56.100 -0.007 0.000 1.032 130 R CB 1.108 31.403 30.300 -0.008 0.000 1.126 130 R HN 0.508 nan 8.270 nan 0.000 0.505 131 P HA 0.036 nan 4.420 nan 0.000 0.272 131 P C -1.013 176.241 177.300 -0.078 0.000 1.230 131 P CA -0.151 62.962 63.100 0.020 0.000 0.788 131 P CB 0.287 32.020 31.700 0.056 0.000 0.949 132 F N 0.185 120.111 119.950 -0.041 0.000 2.467 132 F HA 0.282 4.809 4.527 0.000 0.000 0.362 132 F C 1.770 177.546 175.800 -0.041 0.000 1.090 132 F CA 0.346 58.291 58.000 -0.092 0.000 1.202 132 F CB 0.007 38.898 39.000 -0.181 0.000 1.113 132 F HN 0.271 nan 8.300 nan 0.000 0.541 133 G N 3.529 112.404 108.800 0.125 0.000 3.401 133 G HA2 0.429 4.389 3.960 0.000 0.000 0.251 133 G HA3 0.429 4.389 3.960 0.000 0.000 0.251 133 G C -0.798 174.170 174.900 0.114 0.000 0.960 133 G CA -0.074 45.087 45.100 0.101 0.000 1.900 133 G HN 0.426 nan 8.290 nan 0.000 0.645 134 V N -0.436 119.550 119.914 0.119 0.000 2.932 134 V HA 0.598 4.718 4.120 0.000 0.000 0.307 134 V C -0.391 175.743 176.094 0.065 0.000 1.147 134 V CA -0.848 61.511 62.300 0.099 0.000 0.951 134 V CB 2.225 34.059 31.823 0.018 0.000 1.031 134 V HN 0.233 nan 8.190 nan 0.000 0.426 135 S N 1.797 117.547 115.700 0.084 0.000 2.500 135 S HA 0.847 5.318 4.470 0.000 0.000 0.301 135 S C -0.164 174.473 174.600 0.063 0.000 1.092 135 S CA -0.442 57.784 58.200 0.043 0.000 1.030 135 S CB 1.972 65.184 63.200 0.021 0.000 1.031 135 S HN 1.081 nan 8.310 nan 0.000 0.483 136 T N 0.763 115.334 114.554 0.029 0.000 2.926 136 T HA 0.795 5.145 4.350 0.000 0.000 0.289 136 T C -0.980 173.728 174.700 0.014 0.000 1.054 136 T CA -0.829 61.297 62.100 0.043 0.000 1.015 136 T CB 0.746 69.618 68.868 0.007 0.000 1.167 136 T HN 0.405 nan 8.240 nan 0.000 0.526 137 L N 1.605 122.836 121.223 0.014 0.000 2.404 137 L HA 0.581 4.921 4.340 0.000 0.000 0.272 137 L C -0.973 175.910 176.870 0.021 0.000 0.980 137 L CA -0.866 53.973 54.840 -0.001 0.000 0.836 137 L CB 1.613 43.644 42.059 -0.047 0.000 1.238 137 L HN 0.629 nan 8.230 nan 0.000 0.408 138 I N 3.046 123.649 120.570 0.055 0.000 2.433 138 I HA 0.781 4.951 4.170 0.000 0.000 0.292 138 I C -0.126 176.030 176.117 0.065 0.000 1.001 138 I CA -0.355 60.970 61.300 0.042 0.000 1.119 138 I CB 2.016 40.029 38.000 0.021 0.000 1.289 138 I HN 0.637 nan 8.210 nan 0.000 0.438 139 A N 4.150 126.976 122.820 0.010 0.000 2.572 139 A HA 1.008 5.328 4.320 0.000 0.000 0.295 139 A C -0.413 177.131 177.584 -0.065 0.000 1.072 139 A CA -0.153 51.872 52.037 -0.020 0.000 0.691 139 A CB 1.976 20.951 19.000 -0.040 0.000 1.291 139 A HN 0.951 nan 8.150 nan 0.000 0.404 140 G N -0.736 107.977 108.800 -0.144 0.000 2.360 140 G HA2 0.518 4.478 3.960 0.000 0.000 0.276 140 G HA3 0.518 4.478 3.960 0.000 0.000 0.276 140 G C -1.957 172.755 174.900 -0.313 0.000 1.256 140 G CA -0.573 44.453 45.100 -0.124 0.000 0.890 140 G HN 0.853 nan 8.290 nan 0.000 0.486 141 F N 1.406 121.433 119.950 0.128 0.000 2.518 141 F HA 0.429 4.957 4.527 0.000 0.000 0.323 141 F C -0.113 175.816 175.800 0.216 0.000 1.129 141 F CA -0.679 57.408 58.000 0.147 0.000 0.920 141 F CB 2.075 41.144 39.000 0.115 0.000 1.160 141 F HN 0.233 nan 8.300 nan 0.000 0.440 142 D N 3.806 124.389 120.400 0.304 0.000 2.370 142 D HA 0.027 4.667 4.640 0.000 0.000 0.235 142 D C -2.031 174.382 176.300 0.188 0.000 1.228 142 D CA -1.035 53.110 54.000 0.241 0.000 0.884 142 D CB 0.331 41.229 40.800 0.164 0.000 1.201 142 D HN 0.230 nan 8.370 nan 0.000 0.456 143 P HA 0.011 nan 4.420 nan 0.000 0.248 143 P C -0.599 176.714 177.300 0.021 0.000 1.553 143 P CA 0.869 63.953 63.100 -0.028 0.000 0.901 143 P CB 0.010 31.667 31.700 -0.072 0.000 1.816 144 D N -0.197 120.255 120.400 0.086 0.000 4.741 144 D HA -0.118 4.522 4.640 0.000 0.000 0.303 144 D C -1.169 175.234 176.300 0.172 0.000 1.577 144 D CA -0.346 53.731 54.000 0.127 0.000 1.142 144 D CB -0.626 40.270 40.800 0.160 0.000 1.270 144 D HN 0.214 nan 8.370 nan 0.000 0.658 145 E N -0.219 120.201 120.200 0.367 0.000 6.122 145 E HA -0.162 4.188 4.350 0.000 0.000 0.406 145 E C -2.455 174.276 176.600 0.217 0.000 0.703 145 E CA 0.264 56.832 56.400 0.281 0.000 1.006 145 E CB -0.116 29.678 29.700 0.156 0.000 0.811 145 E HN 0.268 nan 8.360 nan 0.000 0.341 146 P HA 0.050 nan 4.420 nan 0.000 0.268 146 P C -0.871 176.255 177.300 -0.290 0.000 1.205 146 P CA 0.379 63.191 63.100 -0.479 0.000 0.771 146 P CB 0.622 32.210 31.700 -0.185 0.000 0.858 147 K N 2.508 122.685 120.400 -0.370 0.000 2.345 147 K HA 0.590 4.910 4.320 0.000 0.000 0.255 147 K C -0.763 175.786 176.600 -0.086 0.000 0.934 147 K CA -0.931 55.282 56.287 -0.124 0.000 0.801 147 K CB 2.106 34.630 32.500 0.039 0.000 1.137 147 K HN 0.379 nan 8.250 nan 0.000 0.424 148 L N 3.107 124.266 121.223 -0.107 0.000 2.470 148 L HA 0.490 4.830 4.340 0.000 0.000 0.268 148 L C -1.935 174.859 176.870 -0.127 0.000 0.964 148 L CA -0.437 54.373 54.840 -0.050 0.000 0.839 148 L CB 1.268 43.290 42.059 -0.061 0.000 1.276 148 L HN 0.578 nan 8.230 nan 0.000 0.403 149 Y N 2.458 122.810 120.300 0.086 0.000 2.605 149 Y HA 0.688 5.238 4.550 0.000 0.000 0.343 149 Y C -0.548 175.424 175.900 0.119 0.000 1.036 149 Y CA -0.573 57.628 58.100 0.168 0.000 1.065 149 Y CB 2.112 40.668 38.460 0.160 0.000 1.288 149 Y HN 0.578 nan 8.280 nan 0.000 0.481 150 Q N 1.468 121.482 119.800 0.358 0.000 2.359 150 Q HA 0.577 4.917 4.340 0.000 0.000 0.274 150 Q C -1.590 174.543 176.000 0.220 0.000 1.074 150 Q CA -0.735 55.166 55.803 0.163 0.000 0.810 150 Q CB 2.544 31.252 28.738 -0.050 0.000 1.342 150 Q HN 0.860 nan 8.270 nan 0.000 0.427 151 T N 0.067 114.691 114.554 0.116 0.000 2.907 151 T HA 0.709 5.059 4.350 0.000 0.000 0.292 151 T C -0.668 174.064 174.700 0.054 0.000 1.043 151 T CA -0.707 61.456 62.100 0.106 0.000 1.003 151 T CB 1.918 70.796 68.868 0.016 0.000 1.084 151 T HN 0.667 nan 8.240 nan 0.000 0.483 152 E N 1.258 121.494 120.200 0.060 0.000 2.410 152 E HA 0.460 4.811 4.350 0.000 0.000 0.269 152 E C -2.524 174.101 176.600 0.041 0.000 0.937 152 E CA -2.552 53.874 56.400 0.044 0.000 0.793 152 E CB 1.279 31.010 29.700 0.051 0.000 1.314 152 E HN 0.206 nan 8.360 nan 0.000 0.447 153 P HA -0.326 nan 4.420 nan 0.000 0.218 153 P C 1.616 178.954 177.300 0.062 0.000 1.154 153 P CA 2.665 65.807 63.100 0.071 0.000 0.872 153 P CB -0.019 31.724 31.700 0.073 0.000 0.790 154 S N -1.957 113.770 115.700 0.044 0.000 2.402 154 S HA -0.082 4.389 4.470 0.000 0.000 0.233 154 S C 1.797 176.425 174.600 0.047 0.000 1.030 154 S CA 1.549 59.769 58.200 0.035 0.000 1.003 154 S CB -1.450 61.768 63.200 0.029 0.000 0.813 154 S HN 0.359 nan 8.310 nan 0.000 0.477 155 G N 0.284 109.118 108.800 0.055 0.000 2.192 155 G HA2 -0.141 3.819 3.960 0.000 0.000 0.193 155 G HA3 -0.141 3.819 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 -0.093 45.041 45.100 0.056 0.000 0.659 155 G HN 0.548 nan 8.290 nan 0.000 0.503 156 I N 1.190 121.835 120.570 0.126 0.000 2.532 156 I HA 0.615 4.785 4.170 0.000 0.000 0.292 156 I C 0.540 176.810 176.117 0.255 0.000 1.014 156 I CA -1.043 60.354 61.300 0.161 0.000 1.340 156 I CB 0.953 39.006 38.000 0.088 0.000 1.422 156 I HN 0.313 nan 8.210 nan 0.000 0.528 157 Y N 3.312 123.655 120.300 0.072 0.000 2.655 157 Y HA 0.827 5.377 4.550 0.000 0.000 0.336 157 Y C -0.763 175.248 175.900 0.185 0.000 1.154 157 Y CA -1.294 56.883 58.100 0.129 0.000 1.055 157 Y CB 1.307 39.816 38.460 0.081 0.000 1.295 157 Y HN 0.588 nan 8.280 nan 0.000 0.465 158 S N -0.131 115.746 115.700 0.294 0.000 2.627 158 S HA 0.612 5.082 4.470 0.000 0.000 0.268 158 S C -1.355 173.399 174.600 0.256 0.000 1.130 158 S CA -0.567 57.718 58.200 0.140 0.000 0.819 158 S CB 0.640 63.813 63.200 -0.045 0.000 1.100 158 S HN 1.520 nan 8.310 nan 0.000 0.465 159 S N -0.176 115.421 115.700 -0.173 0.000 2.617 159 S HA 0.853 5.324 4.470 0.000 0.000 0.283 159 S C -1.377 173.008 174.600 -0.358 0.000 1.189 159 S CA -0.594 57.311 58.200 -0.491 0.000 1.036 159 S CB 0.102 62.756 63.200 -0.910 0.000 1.014 159 S HN 0.764 nan 8.310 nan 0.000 0.522 160 W N -0.075 121.043 121.300 -0.303 0.000 3.033 160 W HA 0.527 5.187 4.660 0.000 0.000 0.336 160 W C 0.980 177.353 176.519 -0.243 0.000 1.173 160 W CA -0.851 56.360 57.345 -0.223 0.000 1.185 160 W CB 1.550 30.902 29.460 -0.179 0.000 1.425 160 W HN 0.659 nan 8.180 nan 0.000 0.536 161 S N 1.028 116.698 115.700 -0.050 0.000 2.406 161 S HA 0.364 4.834 4.470 0.000 0.000 0.228 161 S C 0.390 174.772 174.600 -0.363 0.000 1.020 161 S CA 1.010 59.090 58.200 -0.200 0.000 0.965 161 S CB 0.006 63.037 63.200 -0.281 0.000 0.798 161 S HN 0.514 nan 8.310 nan 0.000 0.488 162 A N 0.436 123.099 122.820 -0.262 0.000 2.582 162 A HA 0.733 5.053 4.320 0.000 0.000 0.297 162 A C -1.294 176.233 177.584 -0.095 0.000 1.059 162 A CA -0.610 51.284 52.037 -0.238 0.000 0.705 162 A CB 1.484 20.212 19.000 -0.453 0.000 1.279 162 A HN 0.068 nan 8.150 nan 0.000 0.404 163 Q N -0.062 119.624 119.800 -0.190 0.000 2.575 163 Q HA 0.791 5.131 4.340 0.000 0.000 0.290 163 Q C -1.059 174.757 176.000 -0.306 0.000 0.963 163 Q CA 0.215 55.782 55.803 -0.394 0.000 0.783 163 Q CB 2.045 30.246 28.738 -0.894 0.000 1.467 163 Q HN 1.485 nan 8.270 nan 0.000 0.402 164 T N 1.599 115.953 114.554 -0.332 0.000 2.900 164 T HA 0.845 5.195 4.350 0.000 0.000 0.303 164 T C -1.339 173.222 174.700 -0.231 0.000 1.142 164 T CA -0.321 61.645 62.100 -0.223 0.000 1.007 164 T CB 0.614 69.397 68.868 -0.142 0.000 1.156 164 T HN 0.689 nan 8.240 nan 0.000 0.490 165 I N 0.082 120.548 120.570 -0.174 0.000 3.095 165 I HA 0.937 5.108 4.170 0.000 0.000 0.310 165 I C 0.321 176.373 176.117 -0.108 0.000 1.196 165 I CA -0.785 60.431 61.300 -0.140 0.000 0.985 165 I CB 1.758 39.681 38.000 -0.127 0.000 1.250 165 I HN 1.148 nan 8.210 nan 0.000 0.446 166 G N 2.595 111.347 108.800 -0.079 0.000 2.526 166 G HA2 -0.056 3.904 3.960 0.000 0.000 0.250 166 G HA3 -0.056 3.904 3.960 0.000 0.000 0.250 166 G C -0.665 174.201 174.900 -0.056 0.000 1.289 166 G CA -0.414 44.645 45.100 -0.068 0.000 0.947 166 G HN 1.217 nan 8.290 nan 0.000 0.517 167 R N 0.210 120.679 120.500 -0.052 0.000 2.537 167 R HA 0.443 4.783 4.340 0.000 0.000 0.280 167 R C 0.726 176.998 176.300 -0.046 0.000 1.058 167 R CA 0.608 56.683 56.100 -0.042 0.000 1.057 167 R CB -0.255 30.022 30.300 -0.039 0.000 0.973 167 R HN 1.043 nan 8.270 nan 0.000 0.438 168 N N 0.067 118.745 118.700 -0.035 0.000 2.753 168 N HA -0.275 4.465 4.740 0.000 0.000 0.251 168 N C 0.494 175.981 175.510 -0.038 0.000 1.097 168 N CA 0.974 54.004 53.050 -0.033 0.000 0.786 168 N CB -0.814 37.650 38.487 -0.038 0.000 1.137 168 N HN 0.873 nan 8.380 nan 0.000 0.566 169 S N -0.559 115.113 115.700 -0.046 0.000 2.447 169 S HA -0.082 4.388 4.470 0.000 0.000 0.233 169 S C 1.670 176.247 174.600 -0.038 0.000 1.006 169 S CA 0.995 59.160 58.200 -0.058 0.000 0.957 169 S CB 0.105 63.258 63.200 -0.079 0.000 0.773 169 S HN 0.252 nan 8.310 nan 0.000 0.507 170 K N 1.426 121.814 120.400 -0.021 0.000 2.026 170 K HA 0.032 4.353 4.320 0.000 0.000 0.208 170 K C 2.301 178.909 176.600 0.014 0.000 1.048 170 K CA 1.920 58.206 56.287 -0.002 0.000 0.929 170 K CB -1.054 31.448 32.500 0.004 0.000 0.713 170 K HN 0.444 nan 8.250 nan 0.000 0.439 171 T N -0.001 114.560 114.554 0.010 0.000 2.614 171 T HA -0.159 4.192 4.350 0.000 0.000 0.263 171 T C 1.716 176.449 174.700 0.055 0.000 1.055 171 T CA 1.633 63.750 62.100 0.028 0.000 1.162 171 T CB -0.568 68.304 68.868 0.008 0.000 0.863 171 T HN 0.101 nan 8.240 nan 0.000 0.414 172 V N 1.693 121.619 119.914 0.021 0.000 2.546 172 V HA -0.193 3.927 4.120 0.000 0.000 0.254 172 V C 2.499 178.658 176.094 0.108 0.000 1.076 172 V CA 2.153 64.475 62.300 0.038 0.000 1.087 172 V CB -0.560 31.237 31.823 -0.043 0.000 0.674 172 V HN 0.372 nan 8.190 nan 0.000 0.470 173 R N -0.617 119.917 120.500 0.056 0.000 2.062 173 R HA -0.158 4.182 4.340 0.000 0.000 0.229 173 R C 2.272 178.629 176.300 0.094 0.000 1.128 173 R CA 1.814 57.944 56.100 0.051 0.000 0.960 173 R CB -0.256 30.049 30.300 0.008 0.000 0.855 173 R HN 0.530 nan 8.270 nan 0.000 0.432 174 E N 0.198 120.454 120.200 0.093 0.000 2.049 174 E HA -0.232 4.118 4.350 0.000 0.000 0.198 174 E C 1.515 178.178 176.600 0.105 0.000 1.007 174 E CA 1.740 58.192 56.400 0.087 0.000 0.809 174 E CB -0.458 29.290 29.700 0.081 0.000 0.749 174 E HN 0.350 nan 8.360 nan 0.000 0.450 175 F N 0.609 120.570 119.950 0.018 0.000 2.087 175 F HA -0.243 4.284 4.527 0.000 0.000 0.299 175 F C 1.796 177.622 175.800 0.043 0.000 1.100 175 F CA 1.591 59.606 58.000 0.025 0.000 1.226 175 F CB -0.207 38.802 39.000 0.016 0.000 0.983 175 F HN 0.003 nan 8.300 nan 0.000 0.479 176 L N -0.069 121.261 121.223 0.178 0.000 2.109 176 L HA -0.155 4.185 4.340 0.000 0.000 0.207 176 L C 2.330 179.224 176.870 0.041 0.000 1.086 176 L CA 1.429 56.331 54.840 0.103 0.000 0.760 176 L CB -0.812 41.338 42.059 0.152 0.000 0.910 176 L HN 0.183 nan 8.230 nan 0.000 0.437 177 E N 0.877 121.101 120.200 0.040 0.000 2.153 177 E HA -0.188 4.162 4.350 0.000 0.000 0.194 177 E C 1.222 177.828 176.600 0.010 0.000 0.988 177 E CA 0.933 57.359 56.400 0.044 0.000 0.811 177 E CB 0.021 29.750 29.700 0.049 0.000 0.746 177 E HN 0.479 nan 8.360 nan 0.000 0.466 178 K N -0.192 120.175 120.400 -0.055 0.000 2.699 178 K HA 0.211 4.531 4.320 0.000 0.000 0.210 178 K C 0.299 176.787 176.600 -0.187 0.000 1.076 178 K CA -0.044 56.190 56.287 -0.089 0.000 1.109 178 K CB 0.511 32.966 32.500 -0.076 0.000 0.862 178 K HN -0.094 nan 8.250 nan 0.000 0.470 179 N N -0.244 118.343 118.700 -0.189 0.000 1.899 179 N HA 0.030 4.770 4.740 0.000 0.000 0.223 179 N C -1.333 174.133 175.510 -0.073 0.000 1.411 179 N CA -0.105 52.789 53.050 -0.260 0.000 0.737 179 N CB 0.600 38.664 38.487 -0.705 0.000 1.100 179 N HN 0.224 nan 8.380 nan 0.000 0.527 183 P HA 0.052 nan 4.420 nan 0.000 0.225 183 P C 0.758 178.065 177.300 0.012 0.000 1.054 183 P CA 0.702 63.782 63.100 -0.034 0.000 1.244 183 P CB -0.482 31.233 31.700 0.025 0.000 1.310 184 A N 2.241 125.061 122.820 0.001 0.000 2.272 184 A HA -0.062 4.258 4.320 0.000 0.000 0.213 184 A C 0.983 178.589 177.584 0.036 0.000 1.183 184 A CA 1.301 53.350 52.037 0.020 0.000 0.719 184 A CB -0.396 18.609 19.000 0.008 0.000 0.771 184 A HN 0.374 nan 8.150 nan 0.000 0.484 185 T N -1.869 112.712 114.554 0.045 0.000 2.900 185 T HA 0.360 4.710 4.350 0.000 0.000 0.295 185 T C 1.202 175.948 174.700 0.077 0.000 1.044 185 T CA -0.385 61.749 62.100 0.057 0.000 0.995 185 T CB 1.959 70.859 68.868 0.053 0.000 1.072 185 T HN -0.105 nan 8.240 nan 0.000 0.473 186 V N 1.897 121.859 119.914 0.080 0.000 2.332 186 V HA -0.159 3.961 4.120 0.000 0.000 0.248 186 V C 2.486 178.649 176.094 0.115 0.000 1.055 186 V CA 2.056 64.410 62.300 0.090 0.000 1.038 186 V CB -0.455 31.417 31.823 0.082 0.000 0.651 186 V HN 0.950 nan 8.190 nan 0.000 0.450 187 E N 0.739 121.024 120.200 0.143 0.000 2.028 187 E HA -0.272 4.078 4.350 0.000 0.000 0.191 187 E C 2.235 178.986 176.600 0.251 0.000 0.988 187 E CA 1.571 58.116 56.400 0.241 0.000 0.799 187 E CB -0.122 29.679 29.700 0.168 0.000 0.755 187 E HN 0.875 nan 8.360 nan 0.000 0.447 188 E N -0.074 120.217 120.200 0.150 0.000 2.338 188 E HA -0.153 4.197 4.350 0.000 0.000 0.197 188 E C 2.133 178.804 176.600 0.119 0.000 1.007 188 E CA 0.877 57.355 56.400 0.130 0.000 0.849 188 E CB -0.343 29.402 29.700 0.075 0.000 0.774 188 E HN 0.235 nan 8.360 nan 0.000 0.506 189 C N 0.285 119.649 119.300 0.106 0.000 2.475 189 C HA 0.051 4.511 4.460 0.000 0.000 0.279 189 C C 2.498 177.525 174.990 0.061 0.000 1.322 189 C CA 0.403 59.477 59.018 0.093 0.000 1.734 189 C CB -0.617 27.178 27.740 0.092 0.000 2.005 189 C HN 0.406 nan 8.230 nan 0.000 0.495 190 V N 1.264 121.186 119.914 0.013 0.000 2.667 190 V HA -0.141 3.979 4.120 0.000 0.000 0.252 190 V C 2.524 178.515 176.094 -0.171 0.000 1.065 190 V CA 2.013 64.213 62.300 -0.167 0.000 1.083 190 V CB -0.824 30.743 31.823 -0.426 0.000 0.692 190 V HN 0.596 nan 8.190 nan 0.000 0.468 191 K N 0.292 120.742 120.400 0.082 0.000 2.001 191 K HA -0.171 4.149 4.320 0.000 0.000 0.208 191 K C 2.200 178.886 176.600 0.142 0.000 1.048 191 K CA 1.470 57.888 56.287 0.219 0.000 0.932 191 K CB -0.250 32.426 32.500 0.293 0.000 0.715 191 K HN 0.327 nan 8.250 nan 0.000 0.437 192 L N 1.632 122.947 121.223 0.153 0.000 2.127 192 L HA -0.159 4.181 4.340 0.000 0.000 0.211 192 L C 1.921 178.902 176.870 0.185 0.000 1.089 192 L CA 1.979 56.948 54.840 0.216 0.000 0.757 192 L CB -0.772 41.412 42.059 0.208 0.000 0.899 192 L HN 0.232 nan 8.230 nan 0.000 0.434 193 T N -1.408 113.194 114.554 0.080 0.000 2.770 193 T HA -0.111 4.239 4.350 0.000 0.000 0.263 193 T C 1.920 176.589 174.700 -0.053 0.000 1.039 193 T CA 1.555 63.662 62.100 0.012 0.000 1.142 193 T CB -0.290 68.558 68.868 -0.033 0.000 0.868 193 T HN 0.209 nan 8.240 nan 0.000 0.435 194 V N 1.396 121.271 119.914 -0.066 0.000 2.515 194 V HA -0.118 4.002 4.120 0.000 0.000 0.250 194 V C 2.563 178.598 176.094 -0.098 0.000 1.058 194 V CA 1.436 63.688 62.300 -0.080 0.000 1.064 194 V CB -0.619 31.172 31.823 -0.053 0.000 0.675 194 V HN 0.348 nan 8.190 nan 0.000 0.461 195 R N 0.946 121.404 120.500 -0.071 0.000 2.073 195 R HA -0.144 4.197 4.340 0.000 0.000 0.234 195 R C 2.687 178.603 176.300 -0.641 0.000 1.134 195 R CA 1.786 57.778 56.100 -0.181 0.000 0.952 195 R CB -0.585 29.778 30.300 0.105 0.000 0.850 195 R HN 0.692 nan 8.270 nan 0.000 0.433 196 S N 0.747 116.044 115.700 -0.672 0.000 2.419 196 S HA -0.114 4.356 4.470 0.000 0.000 0.235 196 S C 1.978 176.306 174.600 -0.453 0.000 1.019 196 S CA 1.009 58.707 58.200 -0.837 0.000 0.982 196 S CB -0.335 62.776 63.200 -0.149 0.000 0.789 196 S HN 0.238 nan 8.310 nan 0.000 0.490 197 L N 0.268 121.320 121.223 -0.285 0.000 2.209 197 L HA 0.196 4.536 4.340 0.000 0.000 0.207 197 L C 2.420 179.180 176.870 -0.183 0.000 1.094 197 L CA 0.561 55.286 54.840 -0.192 0.000 0.790 197 L CB -0.413 41.564 42.059 -0.137 0.000 0.932 197 L HN 0.295 nan 8.230 nan 0.000 0.447 198 L N -0.400 120.702 121.223 -0.201 0.000 2.265 198 L HA -0.165 4.175 4.340 0.000 0.000 0.215 198 L C 2.448 179.226 176.870 -0.154 0.000 1.117 198 L CA 0.694 55.445 54.840 -0.148 0.000 0.782 198 L CB -0.454 41.531 42.059 -0.123 0.000 0.914 198 L HN 0.272 nan 8.230 nan 0.000 0.441 199 E N -0.308 119.751 120.200 -0.234 0.000 2.265 199 E HA -0.142 4.208 4.350 0.000 0.000 0.196 199 E C 1.892 178.429 176.600 -0.105 0.000 0.996 199 E CA 1.097 57.392 56.400 -0.175 0.000 0.832 199 E CB 0.171 29.727 29.700 -0.239 0.000 0.756 199 E HN 0.395 nan 8.360 nan 0.000 0.491 200 V N -0.769 119.079 119.914 -0.110 0.000 3.431 200 V HA -0.022 4.098 4.120 0.000 0.000 0.255 200 V C 1.995 178.048 176.094 -0.069 0.000 1.403 200 V CA 0.218 62.471 62.300 -0.077 0.000 1.101 200 V CB 0.776 32.554 31.823 -0.076 0.000 0.891 200 V HN -0.044 nan 8.190 nan 0.000 0.446 201 V N -0.270 119.596 119.914 -0.079 0.000 2.626 201 V HA -0.086 4.034 4.120 0.000 0.000 0.252 201 V C 0.798 176.862 176.094 -0.050 0.000 1.067 201 V CA 0.865 63.126 62.300 -0.065 0.000 1.081 201 V CB -0.701 31.080 31.823 -0.070 0.000 0.686 201 V HN 0.757 nan 8.190 nan 0.000 0.468 202 Q N 0.353 120.123 119.800 -0.049 0.000 2.401 202 Q HA -0.164 4.177 4.340 0.000 0.000 0.355 202 Q C 0.433 176.415 176.000 -0.030 0.000 1.355 202 Q CA 1.186 56.968 55.803 -0.036 0.000 0.971 202 Q CB -2.293 26.427 28.738 -0.030 0.000 1.102 202 Q HN 0.714 nan 8.270 nan 0.000 0.309 207 A N 1.700 124.513 122.820 -0.012 0.000 1.902 207 A HA 0.006 4.326 4.320 0.000 0.000 0.217 207 A C 2.139 179.718 177.584 -0.009 0.000 1.181 207 A CA 2.181 54.215 52.037 -0.005 0.000 0.623 207 A CB -0.106 18.896 19.000 0.003 0.000 0.818 207 A HN 0.856 nan 8.150 nan 0.000 0.443 208 K N -0.556 119.837 120.400 -0.011 0.000 2.444 208 K HA 0.147 4.467 4.320 0.000 0.000 0.193 208 K C 0.406 176.994 176.600 -0.020 0.000 1.024 208 K CA 0.774 57.054 56.287 -0.013 0.000 1.077 208 K CB -0.036 32.458 32.500 -0.009 0.000 0.833 208 K HN 0.306 nan 8.250 nan 0.000 0.517 209 N N 0.590 119.275 118.700 -0.026 0.000 2.203 209 N HA 0.122 4.862 4.740 0.000 0.000 0.207 209 N C -0.793 174.689 175.510 -0.046 0.000 1.130 209 N CA 0.029 53.058 53.050 -0.036 0.000 0.861 209 N CB 0.796 39.261 38.487 -0.036 0.000 1.005 209 N HN 0.159 nan 8.380 nan 0.000 0.507 210 I N 1.810 122.355 120.570 -0.043 0.000 2.468 210 I HA 0.184 4.354 4.170 0.000 0.000 0.285 210 I C -0.306 175.780 176.117 -0.051 0.000 1.039 210 I CA -0.709 60.558 61.300 -0.054 0.000 1.074 210 I CB 1.733 39.701 38.000 -0.055 0.000 1.228 210 I HN 0.051 nan 8.210 nan 0.000 0.436 211 E N 6.492 126.656 120.200 -0.060 0.000 2.199 211 E HA 0.725 5.076 4.350 0.000 0.000 0.265 211 E C -1.374 175.186 176.600 -0.066 0.000 0.882 211 E CA -0.771 55.597 56.400 -0.054 0.000 0.759 211 E CB 2.658 32.331 29.700 -0.045 0.000 1.148 211 E HN 0.226 nan 8.360 nan 0.000 0.412 212 I N 1.977 122.506 120.570 -0.068 0.000 2.562 212 I HA 0.370 4.541 4.170 0.000 0.000 0.301 212 I C -0.378 175.707 176.117 -0.054 0.000 1.003 212 I CA -0.439 60.813 61.300 -0.080 0.000 1.127 212 I CB 2.414 40.336 38.000 -0.130 0.000 1.304 212 I HN 0.607 nan 8.210 nan 0.000 0.446 213 T N 4.336 118.865 114.554 -0.042 0.000 2.928 213 T HA 0.574 4.924 4.350 0.000 0.000 0.296 213 T C -0.917 173.781 174.700 -0.004 0.000 1.000 213 T CA -0.457 61.633 62.100 -0.017 0.000 0.989 213 T CB 1.554 70.417 68.868 -0.008 0.000 1.005 213 T HN 0.173 nan 8.240 nan 0.000 0.442 214 V N 3.427 123.349 119.914 0.014 0.000 2.435 214 V HA 0.644 4.765 4.120 0.000 0.000 0.290 214 V C -0.174 175.966 176.094 0.077 0.000 1.030 214 V CA -0.754 61.571 62.300 0.041 0.000 0.881 214 V CB 1.775 33.622 31.823 0.040 0.000 0.983 214 V HN 0.650 nan 8.190 nan 0.000 0.445 215 V N 6.218 126.206 119.914 0.123 0.000 2.448 215 V HA 0.596 4.717 4.120 0.000 0.000 0.295 215 V C -0.269 176.032 176.094 0.344 0.000 1.025 215 V CA -0.426 61.992 62.300 0.197 0.000 0.859 215 V CB 1.562 33.496 31.823 0.186 0.000 0.988 215 V HN 0.961 nan 8.190 nan 0.000 0.431 216 K N 6.058 126.595 120.400 0.230 0.000 2.295 216 K HA 0.621 4.941 4.320 0.000 0.000 0.239 216 K C -2.748 173.667 176.600 -0.308 0.000 0.991 216 K CA -2.035 54.265 56.287 0.021 0.000 0.845 216 K CB 1.926 34.400 32.500 -0.043 0.000 1.197 216 K HN 0.382 nan 8.250 nan 0.000 0.441 217 P HA -0.027 nan 4.420 nan 0.000 0.267 217 P C -1.241 175.891 177.300 -0.280 0.000 1.200 217 P CA 0.527 63.070 63.100 -0.929 0.000 0.772 217 P CB 0.258 31.418 31.700 -0.900 0.000 0.855 218 D N 0.887 121.223 120.400 -0.108 0.000 2.737 218 D HA -0.135 4.505 4.640 0.000 0.000 0.243 218 D C -0.572 175.737 176.300 0.016 0.000 1.109 218 D CA 1.104 55.084 54.000 -0.033 0.000 0.702 218 D CB -2.360 38.403 40.800 -0.061 0.000 1.068 218 D HN 0.385 nan 8.370 nan 0.000 0.432 219 S N -0.763 114.994 115.700 0.095 0.000 3.559 219 S HA -0.245 4.225 4.470 0.000 0.000 0.369 219 S C -0.042 174.604 174.600 0.075 0.000 0.987 219 S CA 0.952 59.224 58.200 0.119 0.000 1.187 219 S CB -0.507 62.748 63.200 0.092 0.000 0.914 219 S HN 0.580 nan 8.310 nan 0.000 0.480 220 D N 1.087 121.528 120.400 0.068 0.000 2.477 220 D HA 0.592 5.232 4.640 0.000 0.000 0.239 220 D C -0.311 176.032 176.300 0.071 0.000 1.102 220 D CA -0.247 53.780 54.000 0.046 0.000 0.901 220 D CB 0.204 41.010 40.800 0.009 0.000 1.026 220 D HN 0.436 nan 8.370 nan 0.000 0.515 221 I N 2.835 123.445 120.570 0.066 0.000 2.498 221 I HA 0.496 4.666 4.170 0.000 0.000 0.290 221 I C -0.792 175.352 176.117 0.046 0.000 1.032 221 I CA -1.089 60.250 61.300 0.065 0.000 1.073 221 I CB 2.373 40.414 38.000 0.067 0.000 1.251 221 I HN 0.062 nan 8.210 nan 0.000 0.426 222 V N 5.210 125.148 119.914 0.040 0.000 3.000 222 V HA 0.817 4.937 4.120 0.000 0.000 0.300 222 V C -1.345 174.762 176.094 0.021 0.000 1.251 222 V CA -0.276 62.042 62.300 0.030 0.000 0.972 222 V CB 2.111 33.951 31.823 0.030 0.000 1.065 222 V HN 0.797 nan 8.190 nan 0.000 0.431 223 A N 6.129 128.958 122.820 0.015 0.000 2.276 223 A HA 0.834 5.154 4.320 0.000 0.000 0.316 223 A C -0.784 176.803 177.584 0.006 0.000 1.229 223 A CA -0.529 51.511 52.037 0.005 0.000 0.851 223 A CB 0.828 19.830 19.000 0.002 0.000 1.165 223 A HN 0.908 nan 8.150 nan 0.000 0.513 224 L N 1.836 123.057 121.223 -0.003 0.000 2.473 224 L HA 0.307 4.648 4.340 0.000 0.000 0.268 224 L C 1.347 178.222 176.870 0.009 0.000 1.215 224 L CA 0.749 55.594 54.840 0.008 0.000 0.823 224 L CB 0.463 42.518 42.059 -0.005 0.000 1.099 224 L HN 0.831 nan 8.230 nan 0.000 0.483 225 S N -0.702 115.011 115.700 0.022 0.000 2.713 225 S HA 0.351 4.821 4.470 0.000 0.000 0.283 225 S C 1.109 175.723 174.600 0.023 0.000 1.161 225 S CA -0.282 57.929 58.200 0.019 0.000 0.999 225 S CB 1.227 64.440 63.200 0.022 0.000 1.039 225 S HN 0.501 nan 8.310 nan 0.000 0.548 226 S N 1.199 116.909 115.700 0.016 0.000 2.380 226 S HA -0.190 4.280 4.470 0.000 0.000 0.229 226 S C 1.657 176.276 174.600 0.032 0.000 1.043 226 S CA 2.108 60.318 58.200 0.018 0.000 1.038 226 S CB -0.705 62.501 63.200 0.011 0.000 0.872 226 S HN 0.822 nan 8.310 nan 0.000 0.456 227 E N 1.381 121.601 120.200 0.034 0.000 2.017 227 E HA -0.118 4.232 4.350 0.000 0.000 0.193 227 E C 2.136 178.776 176.600 0.068 0.000 0.997 227 E CA 1.272 57.696 56.400 0.040 0.000 0.804 227 E CB -0.402 29.316 29.700 0.030 0.000 0.757 227 E HN 0.583 nan 8.360 nan 0.000 0.448 228 E N 0.273 120.522 120.200 0.082 0.000 2.147 228 E HA -0.220 4.130 4.350 0.000 0.000 0.199 228 E C 2.136 178.888 176.600 0.253 0.000 1.005 228 E CA 1.214 57.702 56.400 0.146 0.000 0.810 228 E CB -0.289 29.490 29.700 0.132 0.000 0.736 228 E HN 0.310 nan 8.360 nan 0.000 0.460 229 I N 0.879 121.541 120.570 0.152 0.000 2.235 229 I HA -0.205 3.965 4.170 0.000 0.000 0.241 229 I C 2.359 178.569 176.117 0.156 0.000 1.085 229 I CA 0.827 62.209 61.300 0.137 0.000 1.378 229 I CB -0.351 37.666 38.000 0.028 0.000 1.076 229 I HN 0.055 nan 8.210 nan 0.000 0.415 230 N N 1.047 119.802 118.700 0.091 0.000 2.132 230 N HA -0.259 4.481 4.740 0.000 0.000 0.191 230 N C 1.879 177.433 175.510 0.072 0.000 1.015 230 N CA 1.671 54.759 53.050 0.064 0.000 0.864 230 N CB -0.054 38.455 38.487 0.038 0.000 1.006 230 N HN 0.342 nan 8.380 nan 0.000 0.430 231 Q N -1.431 118.418 119.800 0.081 0.000 2.050 231 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 231 Q C 1.670 177.673 176.000 0.004 0.000 0.980 231 Q CA 1.640 57.455 55.803 0.019 0.000 0.840 231 Q CB -0.269 28.454 28.738 -0.024 0.000 0.898 231 Q HN 0.559 nan 8.270 nan 0.000 0.424 232 Y N 0.045 120.347 120.300 0.003 0.000 2.181 232 Y HA -0.249 4.301 4.550 0.000 0.000 0.288 232 Y C 2.373 178.274 175.900 0.002 0.000 1.146 232 Y CA 1.107 59.211 58.100 0.005 0.000 1.164 232 Y CB -0.430 38.034 38.460 0.006 0.000 0.982 232 Y HN -0.082 nan 8.280 nan 0.000 0.515 233 V N -0.740 119.270 119.914 0.161 0.000 2.332 233 V HA -0.350 3.770 4.120 0.000 0.000 0.248 233 V C 2.177 178.299 176.094 0.047 0.000 1.055 233 V CA 2.376 64.724 62.300 0.079 0.000 1.038 233 V CB -1.198 30.654 31.823 0.049 0.000 0.651 233 V HN 0.456 nan 8.190 nan 0.000 0.450 234 T N -0.643 113.931 114.554 0.034 0.000 2.622 234 T HA -0.323 4.027 4.350 0.000 0.000 0.266 234 T C 1.913 176.615 174.700 0.004 0.000 1.047 234 T CA 1.986 64.093 62.100 0.011 0.000 1.159 234 T CB -0.357 68.511 68.868 -0.000 0.000 0.863 234 T HN 0.526 nan 8.240 nan 0.000 0.422 235 Q N 0.104 119.897 119.800 -0.012 0.000 2.368 235 Q HA -0.062 4.278 4.340 0.000 0.000 0.210 235 Q C 2.009 178.013 176.000 0.008 0.000 0.982 235 Q CA 1.005 56.795 55.803 -0.021 0.000 0.884 235 Q CB -0.242 28.455 28.738 -0.069 0.000 0.933 235 Q HN 0.590 nan 8.270 nan 0.000 0.460 236 I N -0.387 120.201 120.570 0.030 0.000 2.867 236 I HA -0.112 4.058 4.170 0.000 0.000 0.265 236 I C 1.629 177.766 176.117 0.034 0.000 1.162 236 I CA 0.496 61.823 61.300 0.045 0.000 1.471 236 I CB -0.023 38.017 38.000 0.067 0.000 1.123 236 I HN 0.137 nan 8.210 nan 0.000 0.440 237 E N 0.756 120.970 120.200 0.024 0.000 2.347 237 E HA -0.191 4.160 4.350 0.000 0.000 0.196 237 E C 1.937 178.546 176.600 0.015 0.000 1.008 237 E CA 0.693 57.103 56.400 0.018 0.000 0.852 237 E CB 0.075 29.782 29.700 0.012 0.000 0.783 237 E HN 0.567 nan 8.360 nan 0.000 0.505 238 Q N 0.241 120.049 119.800 0.013 0.000 2.163 238 Q HA -0.097 4.243 4.340 0.000 0.000 0.198 238 Q C 1.860 177.868 176.000 0.014 0.000 0.954 238 Q CA 0.532 56.341 55.803 0.010 0.000 0.851 238 Q CB 0.232 28.972 28.738 0.003 0.000 0.928 238 Q HN 0.187 nan 8.270 nan 0.000 0.459 239 E N 1.484 121.696 120.200 0.020 0.000 2.097 239 E HA -0.211 4.139 4.350 0.000 0.000 0.196 239 E C 1.718 178.334 176.600 0.027 0.000 1.000 239 E CA 1.277 57.692 56.400 0.025 0.000 0.804 239 E CB -0.076 29.648 29.700 0.039 0.000 0.740 239 E HN 0.355 nan 8.360 nan 0.000 0.454 240 K N 0.778 121.195 120.400 0.029 0.000 1.984 240 K HA -0.114 4.207 4.320 0.000 0.000 0.209 240 K C 2.402 179.014 176.600 0.019 0.000 1.046 240 K CA 1.175 57.478 56.287 0.028 0.000 0.934 240 K CB -0.211 32.306 32.500 0.028 0.000 0.717 240 K HN 0.104 nan 8.250 nan 0.000 0.438 241 Q N 1.129 120.938 119.800 0.015 0.000 2.135 241 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 241 Q C 0.574 176.579 176.000 0.010 0.000 0.981 241 Q CA 1.176 56.986 55.803 0.011 0.000 0.856 241 Q CB -0.066 28.677 28.738 0.008 0.000 0.902 241 Q HN 0.350 nan 8.270 nan 0.000 0.425 242 E N 1.041 121.247 120.200 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 -0.019 56.386 56.400 0.008 0.000 1.534 242 E CB -0.076 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