REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3bdm_1_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 0.000 174.944 174.900 0.073 0.000 0.946 7 G CA 0.000 45.129 45.100 0.048 0.000 0.502 8 Y N 3.814 124.097 120.300 -0.028 0.000 2.465 8 Y HA 0.440 4.990 4.550 0.000 0.000 0.331 8 Y C 0.294 176.170 175.900 -0.041 0.000 1.102 8 Y CA 0.193 58.275 58.100 -0.031 0.000 1.358 8 Y CB 1.033 39.475 38.460 -0.031 0.000 1.213 8 Y HN 0.407 nan 8.280 nan 0.000 0.525 9 D N 4.487 124.556 120.400 -0.553 0.000 2.712 9 D HA 0.050 4.690 4.640 0.000 0.000 0.300 9 D C -0.165 175.829 176.300 -0.511 0.000 1.521 9 D CA -0.376 53.362 54.000 -0.435 0.000 0.790 9 D CB -0.140 40.529 40.800 -0.217 0.000 1.155 9 D HN 0.353 nan 8.370 nan 0.000 0.456 10 R N 1.086 121.056 120.500 -0.883 0.000 2.538 10 R HA 0.296 4.636 4.340 0.000 0.000 0.282 10 R C -0.106 176.012 176.300 -0.302 0.000 1.009 10 R CA 0.168 55.960 56.100 -0.514 0.000 1.063 10 R CB 0.722 30.734 30.300 -0.480 0.000 0.945 10 R HN 0.270 nan 8.270 nan 0.000 0.414 11 A N 6.311 129.025 122.820 -0.177 0.000 2.457 11 A HA 0.147 4.467 4.320 0.000 0.000 0.298 11 A C 1.347 178.878 177.584 -0.089 0.000 1.288 11 A CA -0.201 51.760 52.037 -0.127 0.000 0.956 11 A CB -0.024 18.918 19.000 -0.096 0.000 1.135 11 A HN 0.829 nan 8.150 nan 0.000 0.535 12 L N 1.732 122.908 121.223 -0.079 0.000 2.307 12 L HA 0.022 4.362 4.340 0.000 0.000 0.211 12 L C 1.629 178.466 176.870 -0.055 0.000 1.099 12 L CA 0.467 55.286 54.840 -0.036 0.000 0.816 12 L CB -0.205 41.853 42.059 -0.001 0.000 0.952 12 L HN 0.649 nan 8.230 nan 0.000 0.455 13 S N -0.462 115.182 115.700 -0.094 0.000 3.884 13 S HA 0.033 4.503 4.470 0.000 0.000 0.212 13 S C 0.051 174.531 174.600 -0.200 0.000 1.037 13 S CA -0.303 57.815 58.200 -0.136 0.000 1.611 13 S CB 0.016 63.133 63.200 -0.138 0.000 0.898 13 S HN 0.376 nan 8.310 nan 0.000 0.672 14 D N 1.382 121.838 120.400 0.093 0.000 2.901 14 D HA -0.015 4.625 4.640 0.000 0.000 0.225 14 D C -0.705 175.771 176.300 0.293 0.000 1.191 14 D CA 0.700 54.712 54.000 0.019 0.000 1.262 14 D CB -1.342 39.430 40.800 -0.048 0.000 1.198 14 D HN 0.106 nan 8.370 nan 0.000 0.445 15 F N -0.326 119.598 119.950 -0.042 0.000 2.619 15 F HA 0.401 4.928 4.527 0.000 0.000 0.308 15 F C 0.225 176.001 175.800 -0.041 0.000 1.097 15 F CA -1.251 56.712 58.000 -0.061 0.000 0.953 15 F CB 1.749 40.719 39.000 -0.049 0.000 1.287 15 F HN -0.046 nan 8.300 nan 0.000 0.446 16 S N 0.400 116.192 115.700 0.153 0.000 2.704 16 S HA 0.579 5.049 4.470 0.000 0.000 0.305 16 S C -2.471 172.167 174.600 0.064 0.000 1.107 16 S CA -1.702 56.570 58.200 0.121 0.000 0.993 16 S CB 1.907 65.202 63.200 0.159 0.000 1.110 16 S HN 0.346 nan 8.310 nan 0.000 0.534 17 P HA -0.133 nan 4.420 nan 0.000 0.228 17 P C 0.734 178.001 177.300 -0.055 0.000 1.143 17 P CA 0.844 63.948 63.100 0.006 0.000 0.771 17 P CB -0.315 31.401 31.700 0.026 0.000 0.764 18 E N 0.539 120.688 120.200 -0.085 0.000 2.518 18 E HA -0.275 4.075 4.350 0.000 0.000 0.245 18 E C 1.013 177.495 176.600 -0.196 0.000 1.261 18 E CA 0.559 56.898 56.400 -0.102 0.000 0.993 18 E CB -1.485 28.167 29.700 -0.080 0.000 0.923 18 E HN 0.347 nan 8.360 nan 0.000 0.621 19 G N 0.824 109.530 108.800 -0.156 0.000 2.422 19 G HA2 -0.312 3.648 3.960 0.000 0.000 0.301 19 G HA3 -0.312 3.648 3.960 0.000 0.000 0.301 19 G C -0.353 174.650 174.900 0.172 0.000 0.981 19 G CA 1.088 46.161 45.100 -0.045 0.000 0.994 19 G HN 0.681 nan 8.290 nan 0.000 0.514 20 H N -1.313 117.706 119.070 -0.085 0.000 2.622 20 H HA 0.481 5.037 4.556 0.000 0.000 0.363 20 H C -0.116 174.964 175.328 -0.414 0.000 1.151 20 H CA -1.435 54.437 56.048 -0.294 0.000 1.184 20 H CB 1.641 31.028 29.762 -0.625 0.000 1.643 20 H HN 0.030 nan 8.280 nan 0.000 0.531 21 I N 3.924 124.334 120.570 -0.267 0.000 2.310 21 I HA -0.031 4.139 4.170 0.000 0.000 0.287 21 I C 0.282 176.190 176.117 -0.348 0.000 1.073 21 I CA 0.011 61.115 61.300 -0.327 0.000 1.216 21 I CB -0.459 37.359 38.000 -0.303 0.000 1.415 21 I HN 0.644 nan 8.210 nan 0.000 0.480 22 F N 2.882 122.705 119.950 -0.212 0.000 2.126 22 F HA -0.200 4.327 4.527 0.000 0.000 0.299 22 F C 2.415 177.806 175.800 -0.682 0.000 1.096 22 F CA 1.424 59.127 58.000 -0.495 0.000 1.255 22 F CB -0.324 38.333 39.000 -0.571 0.000 0.997 22 F HN 0.457 nan 8.300 nan 0.000 0.479 23 Q N 0.072 119.728 119.800 -0.240 0.000 2.181 23 Q HA -0.138 4.202 4.340 0.000 0.000 0.205 23 Q C 2.545 178.507 176.000 -0.063 0.000 0.980 23 Q CA 1.265 56.983 55.803 -0.141 0.000 0.862 23 Q CB -0.758 27.944 28.738 -0.060 0.000 0.905 23 Q HN 0.322 nan 8.270 nan 0.000 0.429 24 V N 0.299 120.160 119.914 -0.088 0.000 2.453 24 V HA -0.187 3.933 4.120 0.000 0.000 0.247 24 V C 2.081 178.177 176.094 0.003 0.000 1.048 24 V CA 1.539 63.817 62.300 -0.037 0.000 1.049 24 V CB -0.343 31.439 31.823 -0.068 0.000 0.672 24 V HN 0.287 nan 8.190 nan 0.000 0.457 25 E N -0.619 119.567 120.200 -0.023 0.000 2.072 25 E HA -0.183 4.167 4.350 0.000 0.000 0.191 25 E C 2.180 178.936 176.600 0.260 0.000 0.985 25 E CA 1.323 57.770 56.400 0.078 0.000 0.801 25 E CB -0.131 29.622 29.700 0.088 0.000 0.750 25 E HN 0.624 nan 8.360 nan 0.000 0.452 26 Y N -0.122 120.235 120.300 0.096 0.000 2.421 26 Y HA -0.029 4.521 4.550 0.000 0.000 0.292 26 Y C 2.098 178.026 175.900 0.047 0.000 1.136 26 Y CA 0.658 58.801 58.100 0.071 0.000 1.255 26 Y CB -1.051 37.452 38.460 0.071 0.000 0.991 26 Y HN 0.087 nan 8.280 nan 0.000 0.552 27 A N -0.077 122.862 122.820 0.199 0.000 1.898 27 A HA -0.111 4.209 4.320 0.000 0.000 0.216 27 A C 2.407 180.053 177.584 0.104 0.000 1.181 27 A CA 1.024 53.135 52.037 0.123 0.000 0.620 27 A CB -0.990 18.063 19.000 0.089 0.000 0.819 27 A HN 0.425 nan 8.150 nan 0.000 0.442 28 L N -0.473 120.811 121.223 0.102 0.000 2.083 28 L HA -0.166 4.174 4.340 0.000 0.000 0.209 28 L C 2.538 179.452 176.870 0.073 0.000 1.083 28 L CA 1.154 56.040 54.840 0.076 0.000 0.752 28 L CB -0.339 41.760 42.059 0.066 0.000 0.899 28 L HN 0.367 nan 8.230 nan 0.000 0.433 29 E N -0.069 120.188 120.200 0.095 0.000 2.153 29 E HA -0.204 4.146 4.350 0.000 0.000 0.194 29 E C 2.183 178.808 176.600 0.042 0.000 0.988 29 E CA 1.280 57.716 56.400 0.060 0.000 0.811 29 E CB -0.207 29.520 29.700 0.045 0.000 0.746 29 E HN 0.492 nan 8.360 nan 0.000 0.466 30 A N 0.805 123.658 122.820 0.056 0.000 2.015 30 A HA -0.087 4.233 4.320 0.000 0.000 0.219 30 A C 2.532 180.146 177.584 0.049 0.000 1.163 30 A CA 1.034 53.100 52.037 0.048 0.000 0.646 30 A CB -0.318 18.717 19.000 0.059 0.000 0.806 30 A HN 0.133 nan 8.150 nan 0.000 0.448 31 V N 0.163 120.108 119.914 0.052 0.000 2.379 31 V HA -0.219 3.901 4.120 0.000 0.000 0.245 31 V C 2.298 178.407 176.094 0.024 0.000 1.044 31 V CA 2.081 64.409 62.300 0.047 0.000 1.036 31 V CB -0.664 31.185 31.823 0.042 0.000 0.664 31 V HN 0.522 nan 8.190 nan 0.000 0.453 32 K N 0.192 120.604 120.400 0.019 0.000 2.152 32 K HA -0.221 4.099 4.320 0.000 0.000 0.206 32 K C 2.341 178.941 176.600 0.000 0.000 1.048 32 K CA 1.571 57.862 56.287 0.006 0.000 0.933 32 K CB -0.237 32.269 32.500 0.010 0.000 0.721 32 K HN 0.346 nan 8.250 nan 0.000 0.447 33 R N 1.317 121.822 120.500 0.007 0.000 2.153 33 R HA -0.027 4.313 4.340 0.000 0.000 0.218 33 R C 0.932 177.233 176.300 0.002 0.000 1.072 33 R CA 0.593 56.694 56.100 0.002 0.000 0.990 33 R CB -0.148 30.155 30.300 0.005 0.000 0.889 33 R HN 0.128 nan 8.270 nan 0.000 0.452 34 G N 0.580 109.387 108.800 0.012 0.000 2.699 34 G HA2 0.024 3.984 3.960 0.000 0.000 0.246 34 G HA3 0.024 3.984 3.960 0.000 0.000 0.246 34 G C -0.118 174.765 174.900 -0.029 0.000 1.219 34 G CA 0.064 45.170 45.100 0.009 0.000 0.866 34 G HN 0.424 nan 8.290 nan 0.000 0.572 35 T N -2.562 111.959 114.554 -0.055 0.000 2.724 35 T HA 0.132 4.482 4.350 0.000 0.000 0.324 35 T C 0.728 175.365 174.700 -0.104 0.000 1.071 35 T CA -0.267 61.783 62.100 -0.083 0.000 1.061 35 T CB 0.542 69.344 68.868 -0.109 0.000 0.990 35 T HN 0.711 nan 8.240 nan 0.000 0.543 36 C N 1.816 121.054 119.300 -0.103 0.000 2.534 36 C HA 0.793 5.253 4.460 0.000 0.000 0.385 36 C C 0.403 175.310 174.990 -0.138 0.000 1.264 36 C CA 0.237 59.190 59.018 -0.109 0.000 2.342 36 C CB -0.827 26.857 27.740 -0.094 0.000 2.564 36 C HN 1.227 nan 8.230 nan 0.000 0.603 37 A N 3.943 126.679 122.820 -0.139 0.000 2.486 37 A HA 0.785 5.105 4.320 0.000 0.000 0.300 37 A C -1.135 176.368 177.584 -0.135 0.000 1.048 37 A CA -0.410 51.536 52.037 -0.151 0.000 0.696 37 A CB 1.572 20.466 19.000 -0.178 0.000 1.278 37 A HN 1.651 nan 8.150 nan 0.000 0.405 38 V N 0.498 120.338 119.914 -0.123 0.000 3.049 38 V HA 0.933 5.053 4.120 0.000 0.000 0.309 38 V C -0.238 175.800 176.094 -0.095 0.000 1.148 38 V CA 0.449 62.682 62.300 -0.112 0.000 0.990 38 V CB 2.379 34.148 31.823 -0.090 0.000 1.039 38 V HN 1.880 nan 8.190 nan 0.000 0.430 39 G N 3.345 112.089 108.800 -0.093 0.000 2.740 39 G HA2 0.668 4.628 3.960 0.000 0.000 0.296 39 G HA3 0.668 4.628 3.960 0.000 0.000 0.296 39 G C -1.352 173.514 174.900 -0.057 0.000 1.439 39 G CA 0.007 45.065 45.100 -0.070 0.000 1.066 39 G HN 1.600 nan 8.290 nan 0.000 0.527 40 V N -0.293 119.611 119.914 -0.015 0.000 2.638 40 V HA 0.808 4.928 4.120 0.000 0.000 0.306 40 V C -0.472 175.665 176.094 0.072 0.000 1.052 40 V CA -1.362 60.949 62.300 0.019 0.000 0.885 40 V CB 1.653 33.550 31.823 0.122 0.000 0.999 40 V HN 0.890 nan 8.190 nan 0.000 0.424 41 K N 3.874 124.325 120.400 0.085 0.000 2.183 41 K HA 0.784 5.104 4.320 0.000 0.000 0.274 41 K C 0.454 177.190 176.600 0.227 0.000 1.009 41 K CA -0.125 56.228 56.287 0.109 0.000 0.888 41 K CB 1.905 34.427 32.500 0.038 0.000 1.078 41 K HN 0.904 nan 8.250 nan 0.000 0.459 42 G N 1.685 110.590 108.800 0.175 0.000 2.783 42 G HA2 0.020 3.980 3.960 0.000 0.000 0.182 42 G HA3 0.020 3.980 3.960 0.000 0.000 0.182 42 G C 0.151 175.135 174.900 0.141 0.000 1.516 42 G CA -0.434 44.760 45.100 0.156 0.000 1.079 42 G HN 0.673 nan 8.290 nan 0.000 0.573 43 K N 0.221 120.689 120.400 0.114 0.000 2.355 43 K HA 0.066 4.386 4.320 0.000 0.000 0.198 43 K C 0.413 177.092 176.600 0.132 0.000 1.039 43 K CA 0.432 56.781 56.287 0.103 0.000 1.075 43 K CB 0.112 32.647 32.500 0.058 0.000 0.870 43 K HN 0.593 nan 8.250 nan 0.000 0.540 44 N N -0.237 118.564 118.700 0.168 0.000 2.127 44 N HA 0.022 4.762 4.740 0.000 0.000 0.229 44 N C -0.298 175.382 175.510 0.283 0.000 1.374 44 N CA -0.204 52.946 53.050 0.168 0.000 0.763 44 N CB -0.586 37.939 38.487 0.063 0.000 1.269 44 N HN 0.189 nan 8.380 nan 0.000 0.516 45 C N -1.789 117.748 119.300 0.395 0.000 3.259 45 C HA 0.873 5.333 4.460 0.000 0.000 0.344 45 C C -1.414 173.718 174.990 0.237 0.000 1.401 45 C CA -0.686 58.604 59.018 0.454 0.000 1.219 45 C CB 1.430 29.316 27.740 0.244 0.000 1.521 45 C HN -0.063 nan 8.230 nan 0.000 0.455 46 V N 0.637 120.634 119.914 0.139 0.000 2.888 46 V HA 0.810 4.930 4.120 0.000 0.000 0.309 46 V C -0.650 175.465 176.094 0.035 0.000 1.114 46 V CA -0.416 61.898 62.300 0.023 0.000 0.940 46 V CB 1.629 33.388 31.823 -0.107 0.000 1.021 46 V HN 0.980 nan 8.190 nan 0.000 0.426 47 V N 4.662 124.587 119.914 0.019 0.000 2.656 47 V HA 0.595 4.715 4.120 0.000 0.000 0.307 47 V C -0.612 175.466 176.094 -0.026 0.000 1.051 47 V CA -0.580 61.719 62.300 -0.000 0.000 0.893 47 V CB 2.011 33.833 31.823 -0.003 0.000 0.999 47 V HN 0.669 nan 8.190 nan 0.000 0.426 48 L N 3.401 124.600 121.223 -0.040 0.000 2.362 48 L HA 0.886 5.226 4.340 0.000 0.000 0.275 48 L C 0.364 177.190 176.870 -0.073 0.000 0.998 48 L CA -0.359 54.446 54.840 -0.058 0.000 0.820 48 L CB 2.102 44.128 42.059 -0.055 0.000 1.270 48 L HN 0.818 nan 8.230 nan 0.000 0.415 49 G N 1.717 110.466 108.800 -0.086 0.000 2.566 49 G HA2 0.645 4.605 3.960 0.000 0.000 0.311 49 G HA3 0.645 4.605 3.960 0.000 0.000 0.311 49 G C -1.379 173.454 174.900 -0.113 0.000 1.322 49 G CA -0.265 44.777 45.100 -0.097 0.000 0.969 49 G HN 0.614 nan 8.290 nan 0.000 0.490 50 C N 0.958 120.187 119.300 -0.118 0.000 2.797 50 C HA 0.685 5.145 4.460 0.000 0.000 0.306 50 C C 0.158 175.075 174.990 -0.121 0.000 1.207 50 C CA -0.956 57.978 59.018 -0.140 0.000 1.507 50 C CB 1.545 29.179 27.740 -0.178 0.000 2.028 50 C HN 0.975 nan 8.230 nan 0.000 0.475 51 E N 1.459 121.586 120.200 -0.120 0.000 2.280 51 E HA 0.691 5.041 4.350 0.000 0.000 0.264 51 E C -0.902 175.641 176.600 -0.094 0.000 1.064 51 E CA -0.649 55.692 56.400 -0.097 0.000 0.900 51 E CB 0.937 30.585 29.700 -0.088 0.000 1.123 51 E HN 0.582 nan 8.360 nan 0.000 0.418 52 R N 1.428 121.885 120.500 -0.072 0.000 2.480 52 R HA 0.352 4.692 4.340 0.000 0.000 0.306 52 R C -0.129 176.143 176.300 -0.047 0.000 0.958 52 R CA -0.881 55.183 56.100 -0.060 0.000 0.861 52 R CB 1.797 32.068 30.300 -0.049 0.000 1.171 52 R HN 0.451 nan 8.270 nan 0.000 0.445 53 R N 0.470 120.945 120.500 -0.041 0.000 2.924 53 R HA -0.017 4.323 4.340 0.000 0.000 0.272 53 R C 0.147 176.433 176.300 -0.024 0.000 1.012 53 R CA 0.677 56.759 56.100 -0.030 0.000 1.171 53 R CB 0.438 30.725 30.300 -0.022 0.000 1.086 53 R HN 0.543 nan 8.270 nan 0.000 0.489 54 S N -0.931 114.756 115.700 -0.020 0.000 2.893 54 S HA 0.036 4.506 4.470 0.000 0.000 0.258 54 S C 0.840 175.432 174.600 -0.013 0.000 1.034 54 S CA -0.277 57.913 58.200 -0.017 0.000 1.167 54 S CB 0.814 64.004 63.200 -0.018 0.000 1.137 54 S HN 0.668 nan 8.310 nan 0.000 0.650 55 T N 2.425 116.972 114.554 -0.012 0.000 2.869 55 T HA 0.012 4.362 4.350 0.000 0.000 0.270 55 T C 0.182 174.877 174.700 -0.007 0.000 1.082 55 T CA 1.153 63.248 62.100 -0.009 0.000 1.123 55 T CB -0.040 68.824 68.868 -0.008 0.000 0.856 55 T HN 0.139 nan 8.240 nan 0.000 0.499 56 L N 0.335 121.553 121.223 -0.007 0.000 2.505 56 L HA 0.573 4.913 4.340 0.000 0.000 0.259 56 L C -0.749 176.118 176.870 -0.007 0.000 0.952 56 L CA -0.865 53.971 54.840 -0.006 0.000 0.840 56 L CB 2.242 44.299 42.059 -0.004 0.000 1.358 56 L HN -0.193 nan 8.230 nan 0.000 0.409 57 K N 3.427 123.824 120.400 -0.006 0.000 2.652 57 K HA 0.576 4.896 4.320 0.000 0.000 0.249 57 K C -1.111 175.486 176.600 -0.005 0.000 0.986 57 K CA -0.303 55.980 56.287 -0.006 0.000 0.867 57 K CB 1.568 34.063 32.500 -0.008 0.000 1.201 57 K HN 0.479 nan 8.250 nan 0.000 0.450 58 L N 2.842 124.063 121.223 -0.004 0.000 4.886 58 L HA 0.058 4.398 4.340 0.000 0.000 0.518 58 L C -0.648 176.221 176.870 -0.002 0.000 0.845 58 L CA 0.324 55.163 54.840 -0.003 0.000 2.020 58 L CB -0.243 41.814 42.059 -0.002 0.000 1.591 58 L HN 0.630 nan 8.230 nan 0.000 0.535 59 Q N -0.094 119.704 119.800 -0.002 0.000 2.382 59 Q HA 0.299 4.639 4.340 0.000 0.000 0.229 59 Q C -0.358 175.641 176.000 -0.001 0.000 1.006 59 Q CA -0.066 55.736 55.803 -0.001 0.000 0.916 59 Q CB 0.995 29.731 28.738 -0.003 0.000 1.235 59 Q HN 0.090 nan 8.270 nan 0.000 0.512 60 D N 1.040 121.440 120.400 0.000 0.000 2.477 60 D HA 0.039 4.679 4.640 0.000 0.000 0.239 60 D C -0.157 176.144 176.300 0.001 0.000 1.102 60 D CA -0.411 53.589 54.000 0.001 0.000 0.901 60 D CB 0.497 41.298 40.800 0.002 0.000 1.026 60 D HN 0.539 nan 8.370 nan 0.000 0.515 61 T N 2.172 116.725 114.554 -0.001 0.000 4.287 61 T HA -0.074 4.276 4.350 0.000 0.000 0.253 61 T C 2.205 176.905 174.700 -0.000 0.000 0.904 61 T CA 0.156 62.254 62.100 -0.002 0.000 1.004 61 T CB -1.506 67.358 68.868 -0.006 0.000 1.271 61 T HN 0.598 nan 8.240 nan 0.000 0.681 62 I N -1.351 119.222 120.570 0.005 0.000 2.946 62 I HA -0.333 3.837 4.170 0.000 0.000 0.220 62 I C 0.956 177.079 176.117 0.010 0.000 0.832 62 I CA 1.632 62.937 61.300 0.007 0.000 1.198 62 I CB -2.825 35.180 38.000 0.007 0.000 0.936 62 I HN 0.295 nan 8.210 nan 0.000 0.370 63 T N 5.372 119.932 114.554 0.009 0.000 2.777 63 T HA 0.037 4.387 4.350 0.000 0.000 0.273 63 T C -1.798 172.911 174.700 0.016 0.000 1.016 63 T CA -0.188 61.919 62.100 0.012 0.000 1.156 63 T CB -0.388 68.485 68.868 0.008 0.000 1.019 63 T HN 0.481 nan 8.240 nan 0.000 0.503 64 P HA 0.069 nan 4.420 nan 0.000 0.262 64 P C -0.017 177.305 177.300 0.035 0.000 1.182 64 P CA -0.267 62.855 63.100 0.036 0.000 0.761 64 P CB 0.449 32.179 31.700 0.051 0.000 0.795 65 S N 2.214 117.931 115.700 0.029 0.000 2.632 65 S HA 0.260 4.730 4.470 0.000 0.000 0.267 65 S C 1.100 175.711 174.600 0.019 0.000 1.276 65 S CA -0.497 57.708 58.200 0.009 0.000 0.998 65 S CB 1.438 64.638 63.200 -0.000 0.000 0.953 65 S HN 0.268 nan 8.310 nan 0.000 0.547 66 K N 0.218 120.590 120.400 -0.047 0.000 2.296 66 K HA 0.252 4.572 4.320 0.000 0.000 0.200 66 K C -0.208 176.350 176.600 -0.071 0.000 1.048 66 K CA 0.371 56.579 56.287 -0.131 0.000 0.966 66 K CB -0.074 32.255 32.500 -0.286 0.000 0.754 66 K HN 0.545 nan 8.250 nan 0.000 0.466 67 V N 1.330 121.224 119.914 -0.033 0.000 2.370 67 V HA 0.286 4.406 4.120 0.000 0.000 0.279 67 V C -0.431 175.677 176.094 0.023 0.000 1.029 67 V CA -0.637 61.658 62.300 -0.009 0.000 0.870 67 V CB 1.477 33.283 31.823 -0.029 0.000 0.984 67 V HN 0.041 nan 8.190 nan 0.000 0.451 68 S N 4.202 119.928 115.700 0.043 0.000 2.621 68 S HA 0.580 5.050 4.470 0.000 0.000 0.302 68 S C -0.463 174.146 174.600 0.014 0.000 1.093 68 S CA -0.985 57.237 58.200 0.036 0.000 1.017 68 S CB 1.632 64.862 63.200 0.050 0.000 1.077 68 S HN 0.641 nan 8.310 nan 0.000 0.517 69 K N 1.709 122.115 120.400 0.010 0.000 2.240 69 K HA 0.365 4.685 4.320 0.000 0.000 0.271 69 K C 0.250 176.844 176.600 -0.009 0.000 1.018 69 K CA -0.605 55.681 56.287 -0.001 0.000 0.874 69 K CB 0.825 33.332 32.500 0.012 0.000 1.098 69 K HN 0.346 nan 8.250 nan 0.000 0.458 70 I N 0.919 121.469 120.570 -0.033 0.000 2.339 70 I HA -0.042 4.128 4.170 0.000 0.000 0.245 70 I C 0.899 177.000 176.117 -0.026 0.000 1.096 70 I CA 1.289 62.566 61.300 -0.038 0.000 1.408 70 I CB -0.516 37.445 38.000 -0.066 0.000 1.092 70 I HN 0.691 nan 8.210 nan 0.000 0.423 71 D N -1.209 119.168 120.400 -0.039 0.000 2.837 71 D HA 0.196 4.836 4.640 0.000 0.000 0.294 71 D C 0.949 177.288 176.300 0.066 0.000 1.158 71 D CA 0.396 54.416 54.000 0.033 0.000 1.073 71 D CB 1.318 42.176 40.800 0.096 0.000 1.419 71 D HN -0.064 nan 8.370 nan 0.000 0.584 72 S N -0.859 114.944 115.700 0.172 0.000 2.522 72 S HA -0.104 4.366 4.470 0.000 0.000 0.227 72 S C 1.275 176.001 174.600 0.210 0.000 0.986 72 S CA 0.920 59.214 58.200 0.156 0.000 0.929 72 S CB -0.471 62.807 63.200 0.131 0.000 0.769 72 S HN 0.604 nan 8.310 nan 0.000 0.529 73 H N -0.310 118.796 119.070 0.059 0.000 2.893 73 H HA 0.536 5.092 4.556 0.000 0.000 0.270 73 H C -0.324 175.058 175.328 0.090 0.000 1.095 73 H CA -0.356 55.748 56.048 0.094 0.000 1.186 73 H CB -0.260 29.564 29.762 0.104 0.000 1.562 73 H HN 0.283 nan 8.280 nan 0.000 0.536 74 V N 2.145 121.878 119.914 -0.303 0.000 2.760 74 V HA 0.467 4.587 4.120 0.000 0.000 0.309 74 V C 0.071 176.096 176.094 -0.115 0.000 1.077 74 V CA -0.930 61.217 62.300 -0.256 0.000 0.910 74 V CB 2.076 33.658 31.823 -0.400 0.000 1.008 74 V HN 0.253 nan 8.190 nan 0.000 0.424 75 V N 2.468 122.342 119.914 -0.066 0.000 3.046 75 V HA 0.894 5.014 4.120 0.000 0.000 0.316 75 V C -0.919 175.160 176.094 -0.025 0.000 1.104 75 V CA -1.047 61.234 62.300 -0.032 0.000 1.006 75 V CB 2.178 33.992 31.823 -0.014 0.000 1.058 75 V HN 0.839 nan 8.190 nan 0.000 0.440 76 L N 2.453 123.674 121.223 -0.004 0.000 2.505 76 L HA 0.806 5.146 4.340 0.000 0.000 0.266 76 L C -0.243 176.660 176.870 0.056 0.000 0.954 76 L CA 0.054 54.903 54.840 0.015 0.000 0.852 76 L CB 2.095 44.158 42.059 0.006 0.000 1.282 76 L HN 1.144 nan 8.230 nan 0.000 0.403 77 S N 2.917 118.643 115.700 0.042 0.000 2.648 77 S HA 0.897 5.367 4.470 0.000 0.000 0.305 77 S C -0.649 174.006 174.600 0.093 0.000 1.094 77 S CA -0.597 57.615 58.200 0.020 0.000 0.983 77 S CB 1.966 65.113 63.200 -0.088 0.000 1.101 77 S HN 0.672 nan 8.310 nan 0.000 0.514 78 F N -1.920 117.994 119.950 -0.061 0.000 2.745 78 F HA 0.882 5.409 4.527 0.000 0.000 0.316 78 F C -1.060 174.706 175.800 -0.056 0.000 1.155 78 F CA -0.935 57.027 58.000 -0.063 0.000 0.937 78 F CB 1.289 40.252 39.000 -0.063 0.000 1.361 78 F HN 0.554 nan 8.300 nan 0.000 0.472 79 S N 0.297 116.098 115.700 0.168 0.000 2.619 79 S HA 0.834 5.304 4.470 0.000 0.000 0.280 79 S C -0.231 174.506 174.600 0.229 0.000 1.150 79 S CA -0.070 58.175 58.200 0.075 0.000 0.978 79 S CB 1.141 64.327 63.200 -0.023 0.000 1.041 79 S HN 1.641 nan 8.310 nan 0.000 0.485 80 G N 2.027 110.972 108.800 0.242 0.000 2.288 80 G HA2 0.091 4.051 3.960 0.000 0.000 0.227 80 G HA3 0.091 4.051 3.960 0.000 0.000 0.227 80 G C -1.793 173.225 174.900 0.196 0.000 1.339 80 G CA -1.070 44.139 45.100 0.181 0.000 1.057 80 G HN 0.671 nan 8.290 nan 0.000 0.470 81 L N 1.567 122.859 121.223 0.115 0.000 2.367 81 L HA 0.260 4.600 4.340 0.000 0.000 0.275 81 L C 1.607 178.500 176.870 0.039 0.000 1.129 81 L CA -0.252 54.633 54.840 0.076 0.000 0.839 81 L CB 0.635 42.716 42.059 0.036 0.000 1.133 81 L HN 0.695 nan 8.230 nan 0.000 0.453 82 N N 2.234 120.984 118.700 0.083 0.000 2.062 82 N HA -0.166 4.574 4.740 0.000 0.000 0.191 82 N C 1.899 177.345 175.510 -0.107 0.000 1.042 82 N CA 1.159 54.231 53.050 0.037 0.000 0.845 82 N CB -0.016 38.553 38.487 0.136 0.000 1.024 82 N HN 0.841 nan 8.380 nan 0.000 0.424 83 A N 1.878 124.675 122.820 -0.038 0.000 1.896 83 A HA -0.268 4.052 4.320 0.000 0.000 0.220 83 A C 1.657 179.201 177.584 -0.067 0.000 1.206 83 A CA 2.191 54.204 52.037 -0.041 0.000 0.647 83 A CB -0.770 18.222 19.000 -0.013 0.000 0.828 83 A HN 0.215 nan 8.150 nan 0.000 0.455 84 D N -0.268 120.100 120.400 -0.053 0.000 2.182 84 D HA -0.131 4.509 4.640 0.000 0.000 0.201 84 D C 2.427 178.654 176.300 -0.120 0.000 0.986 84 D CA 1.653 55.662 54.000 0.015 0.000 0.847 84 D CB -0.325 40.536 40.800 0.102 0.000 0.942 84 D HN 0.646 nan 8.370 nan 0.000 0.467 85 S N 0.305 115.772 115.700 -0.387 0.000 2.368 85 S HA -0.128 4.342 4.470 0.000 0.000 0.224 85 S C 1.927 176.297 174.600 -0.383 0.000 1.029 85 S CA 0.450 58.266 58.200 -0.639 0.000 0.988 85 S CB -0.189 62.065 63.200 -1.576 0.000 0.838 85 S HN 0.161 nan 8.310 nan 0.000 0.462 86 R N 0.580 120.927 120.500 -0.256 0.000 2.096 86 R HA -0.070 4.270 4.340 0.000 0.000 0.240 86 R C 2.153 178.393 176.300 -0.100 0.000 1.139 86 R CA 1.688 57.708 56.100 -0.134 0.000 0.952 86 R CB -0.852 29.404 30.300 -0.074 0.000 0.854 86 R HN 0.397 nan 8.270 nan 0.000 0.436 87 I N 1.228 121.756 120.570 -0.069 0.000 2.163 87 I HA -0.257 3.913 4.170 0.000 0.000 0.243 87 I C 2.419 178.463 176.117 -0.121 0.000 1.085 87 I CA 1.241 62.527 61.300 -0.022 0.000 1.347 87 I CB -0.995 37.075 38.000 0.116 0.000 1.044 87 I HN 0.166 nan 8.210 nan 0.000 0.408 88 L N -0.442 120.612 121.223 -0.280 0.000 2.056 88 L HA -0.197 4.143 4.340 0.000 0.000 0.207 88 L C 2.551 179.297 176.870 -0.207 0.000 1.078 88 L CA 1.301 55.907 54.840 -0.390 0.000 0.749 88 L CB -0.387 41.329 42.059 -0.572 0.000 0.901 88 L HN 0.171 nan 8.230 nan 0.000 0.433 89 I N -0.257 120.211 120.570 -0.170 0.000 2.127 89 I HA -0.314 3.856 4.170 0.000 0.000 0.241 89 I C 2.608 178.696 176.117 -0.048 0.000 1.075 89 I CA 1.310 62.554 61.300 -0.094 0.000 1.334 89 I CB -0.281 37.672 38.000 -0.078 0.000 1.040 89 I HN 0.256 nan 8.210 nan 0.000 0.405 90 E N 1.724 121.899 120.200 -0.042 0.000 2.049 90 E HA -0.254 4.096 4.350 0.000 0.000 0.198 90 E C 2.075 178.683 176.600 0.014 0.000 1.007 90 E CA 1.795 58.189 56.400 -0.010 0.000 0.809 90 E CB -0.115 29.583 29.700 -0.004 0.000 0.749 90 E HN 0.259 nan 8.360 nan 0.000 0.450 91 K N -0.293 120.123 120.400 0.027 0.000 2.032 91 K HA -0.153 4.167 4.320 0.000 0.000 0.209 91 K C 2.181 178.886 176.600 0.175 0.000 1.048 91 K CA 1.321 57.674 56.287 0.111 0.000 0.927 91 K CB -0.319 32.245 32.500 0.107 0.000 0.712 91 K HN 0.235 nan 8.250 nan 0.000 0.441 92 A N 1.507 124.414 122.820 0.145 0.000 1.930 92 A HA -0.145 4.175 4.320 0.000 0.000 0.217 92 A C 2.094 179.664 177.584 -0.023 0.000 1.175 92 A CA 1.124 53.224 52.037 0.104 0.000 0.627 92 A CB -0.336 18.700 19.000 0.060 0.000 0.815 92 A HN 0.216 nan 8.150 nan 0.000 0.443 93 R N -0.748 119.746 120.500 -0.010 0.000 2.081 93 R HA -0.084 4.256 4.340 0.000 0.000 0.235 93 R C 2.012 178.299 176.300 -0.020 0.000 1.131 93 R CA 1.503 57.594 56.100 -0.015 0.000 0.960 93 R CB -0.479 29.818 30.300 -0.005 0.000 0.856 93 R HN 0.386 nan 8.270 nan 0.000 0.436 94 V N 0.913 120.816 119.914 -0.018 0.000 2.358 94 V HA -0.206 3.914 4.120 0.000 0.000 0.246 94 V C 2.204 178.260 176.094 -0.063 0.000 1.047 94 V CA 1.912 64.200 62.300 -0.020 0.000 1.035 94 V CB -0.377 31.448 31.823 0.003 0.000 0.658 94 V HN 0.291 nan 8.190 nan 0.000 0.452 95 E N 0.974 121.078 120.200 -0.160 0.000 2.153 95 E HA -0.162 4.188 4.350 0.000 0.000 0.194 95 E C 2.061 178.588 176.600 -0.122 0.000 0.988 95 E CA 1.571 57.794 56.400 -0.294 0.000 0.811 95 E CB -0.409 28.737 29.700 -0.924 0.000 0.746 95 E HN 0.513 nan 8.360 nan 0.000 0.466 96 A N 0.495 123.266 122.820 -0.081 0.000 1.877 96 A HA -0.211 4.109 4.320 0.000 0.000 0.216 96 A C 2.164 179.773 177.584 0.042 0.000 1.186 96 A CA 1.665 53.699 52.037 -0.005 0.000 0.620 96 A CB -0.560 18.439 19.000 -0.002 0.000 0.822 96 A HN 0.253 nan 8.150 nan 0.000 0.443 97 Q N -0.302 119.511 119.800 0.022 0.000 2.079 97 Q HA -0.128 4.212 4.340 0.000 0.000 0.200 97 Q C 2.518 178.535 176.000 0.028 0.000 0.974 97 Q CA 1.677 57.497 55.803 0.029 0.000 0.840 97 Q CB -0.864 27.883 28.738 0.016 0.000 0.898 97 Q HN 0.682 nan 8.270 nan 0.000 0.430 98 S N 0.396 116.105 115.700 0.015 0.000 2.359 98 S HA -0.233 4.237 4.470 0.000 0.000 0.224 98 S C 1.947 176.560 174.600 0.020 0.000 1.035 98 S CA 1.461 59.666 58.200 0.008 0.000 1.018 98 S CB -0.361 62.836 63.200 -0.006 0.000 0.876 98 S HN 0.498 nan 8.310 nan 0.000 0.448 99 H N 0.967 120.005 119.070 -0.054 0.000 2.387 99 H HA 0.019 4.575 4.556 0.000 0.000 0.299 99 H C 2.337 177.621 175.328 -0.073 0.000 1.090 99 H CA 1.776 57.777 56.048 -0.079 0.000 1.332 99 H CB -0.126 29.573 29.762 -0.104 0.000 1.386 99 H HN 0.401 nan 8.280 nan 0.000 0.516 100 R N -0.332 120.234 120.500 0.112 0.000 2.070 100 R HA -0.111 4.229 4.340 0.000 0.000 0.232 100 R C 2.607 178.890 176.300 -0.028 0.000 1.138 100 R CA 1.243 57.376 56.100 0.055 0.000 0.936 100 R CB -0.415 29.918 30.300 0.054 0.000 0.839 100 R HN 0.164 nan 8.270 nan 0.000 0.429 101 L N 0.449 121.658 121.223 -0.023 0.000 1.997 101 L HA -0.249 4.091 4.340 0.000 0.000 0.216 101 L C 2.394 179.224 176.870 -0.067 0.000 1.074 101 L CA 2.535 57.353 54.840 -0.036 0.000 0.763 101 L CB -0.871 41.174 42.059 -0.022 0.000 0.890 101 L HN 0.454 nan 8.230 nan 0.000 0.434 102 T N -4.410 110.085 114.554 -0.098 0.000 3.023 102 T HA -0.025 4.325 4.350 0.000 0.000 0.266 102 T C 1.470 176.062 174.700 -0.179 0.000 1.093 102 T CA 0.683 62.709 62.100 -0.122 0.000 1.129 102 T CB -0.038 68.760 68.868 -0.117 0.000 0.899 102 T HN 0.150 nan 8.240 nan 0.000 0.491 103 L N 0.257 121.319 121.223 -0.267 0.000 2.817 103 L HA 0.407 4.747 4.340 0.000 0.000 0.248 103 L C 0.467 177.237 176.870 -0.167 0.000 1.133 103 L CA 0.444 55.110 54.840 -0.289 0.000 0.935 103 L CB -0.876 40.829 42.059 -0.590 0.000 1.266 103 L HN 0.406 nan 8.230 nan 0.000 0.535 104 E N 1.838 121.968 120.200 -0.117 0.000 2.240 104 E HA -0.233 4.117 4.350 0.000 0.000 0.194 104 E C -0.564 176.012 176.600 -0.040 0.000 1.385 104 E CA 0.554 56.918 56.400 -0.060 0.000 0.686 104 E CB -0.797 28.873 29.700 -0.051 0.000 1.125 104 E HN 0.293 nan 8.360 nan 0.000 0.359 105 D N -0.452 119.943 120.400 -0.008 0.000 2.334 105 D HA 0.080 4.720 4.640 0.000 0.000 0.182 105 D C -2.793 173.586 176.300 0.131 0.000 1.157 105 D CA -1.018 53.002 54.000 0.033 0.000 0.807 105 D CB 1.143 41.961 40.800 0.029 0.000 2.649 105 D HN -0.182 nan 8.370 nan 0.000 0.494 106 P HA 0.081 nan 4.420 nan 0.000 0.266 106 P C 0.516 177.828 177.300 0.021 0.000 1.195 106 P CA -0.445 62.686 63.100 0.052 0.000 0.768 106 P CB 0.510 32.127 31.700 -0.138 0.000 0.838 107 V N 1.156 121.014 119.914 -0.094 0.000 2.953 107 V HA 0.107 4.227 4.120 0.000 0.000 0.304 107 V C 0.754 176.869 176.094 0.035 0.000 1.138 107 V CA 0.169 62.268 62.300 -0.335 0.000 1.266 107 V CB -0.948 30.768 31.823 -0.177 0.000 0.923 107 V HN 0.781 nan 8.190 nan 0.000 0.505 108 T N 1.107 115.655 114.554 -0.010 0.000 2.874 108 T HA 0.467 4.817 4.350 0.000 0.000 0.281 108 T C 0.975 175.722 174.700 0.078 0.000 0.994 108 T CA -0.080 62.079 62.100 0.097 0.000 1.015 108 T CB 1.460 70.379 68.868 0.085 0.000 1.028 108 T HN 0.579 nan 8.240 nan 0.000 0.523 109 V N 0.837 120.797 119.914 0.076 0.000 2.358 109 V HA -0.090 4.030 4.120 0.000 0.000 0.246 109 V C 2.930 178.954 176.094 -0.117 0.000 1.047 109 V CA 1.849 64.159 62.300 0.016 0.000 1.035 109 V CB -0.944 30.939 31.823 0.100 0.000 0.658 109 V HN 0.990 nan 8.190 nan 0.000 0.452 110 E N -0.107 120.017 120.200 -0.127 0.000 2.085 110 E HA -0.267 4.083 4.350 0.000 0.000 0.194 110 E C 2.156 178.602 176.600 -0.256 0.000 0.994 110 E CA 1.856 58.001 56.400 -0.424 0.000 0.801 110 E CB -0.255 29.395 29.700 -0.082 0.000 0.743 110 E HN 0.706 nan 8.360 nan 0.000 0.453 111 Y N 1.212 121.403 120.300 -0.181 0.000 2.133 111 Y HA -0.179 4.371 4.550 0.000 0.000 0.287 111 Y C 2.345 178.149 175.900 -0.159 0.000 1.134 111 Y CA 1.561 59.572 58.100 -0.148 0.000 1.133 111 Y CB -0.542 37.835 38.460 -0.139 0.000 0.987 111 Y HN 0.054 nan 8.280 nan 0.000 0.502 112 L N -0.088 121.077 121.223 -0.096 0.000 2.127 112 L HA -0.220 4.120 4.340 0.000 0.000 0.211 112 L C 1.834 178.582 176.870 -0.203 0.000 1.089 112 L CA 2.566 57.323 54.840 -0.137 0.000 0.757 112 L CB -1.273 40.746 42.059 -0.066 0.000 0.899 112 L HN 0.386 nan 8.230 nan 0.000 0.434 113 T N -0.318 114.069 114.554 -0.277 0.000 2.701 113 T HA -0.205 4.145 4.350 0.000 0.000 0.263 113 T C 1.903 176.287 174.700 -0.527 0.000 1.040 113 T CA 1.577 63.480 62.100 -0.327 0.000 1.147 113 T CB -0.157 68.485 68.868 -0.377 0.000 0.865 113 T HN 0.348 nan 8.240 nan 0.000 0.426 114 R N -0.278 119.807 120.500 -0.691 0.000 2.127 114 R HA -0.158 4.182 4.340 0.000 0.000 0.238 114 R C 2.252 178.205 176.300 -0.578 0.000 1.134 114 R CA 1.368 56.943 56.100 -0.875 0.000 0.975 114 R CB -0.450 29.491 30.300 -0.598 0.000 0.865 114 R HN 0.520 nan 8.270 nan 0.000 0.447 115 Y N 0.235 120.167 120.300 -0.614 0.000 2.163 115 Y HA -0.153 4.397 4.550 0.000 0.000 0.288 115 Y C 1.889 177.586 175.900 -0.339 0.000 1.136 115 Y CA 1.697 59.515 58.100 -0.471 0.000 1.147 115 Y CB -0.354 37.811 38.460 -0.491 0.000 0.987 115 Y HN -0.128 nan 8.280 nan 0.000 0.509 116 V N 0.893 120.568 119.914 -0.399 0.000 2.407 116 V HA -0.322 3.798 4.120 0.000 0.000 0.248 116 V C 2.718 178.555 176.094 -0.429 0.000 1.055 116 V CA 1.779 63.821 62.300 -0.430 0.000 1.049 116 V CB -1.716 29.955 31.823 -0.253 0.000 0.662 116 V HN 0.582 nan 8.190 nan 0.000 0.455 117 A N 0.714 123.294 122.820 -0.399 0.000 1.902 117 A HA -0.098 4.222 4.320 0.000 0.000 0.217 117 A C 2.455 179.883 177.584 -0.259 0.000 1.181 117 A CA 1.988 53.842 52.037 -0.305 0.000 0.623 117 A CB -1.298 17.461 19.000 -0.402 0.000 0.818 117 A HN 0.520 nan 8.150 nan 0.000 0.443 118 G N -0.417 108.188 108.800 -0.325 0.000 2.446 118 G HA2 -0.166 3.794 3.960 0.000 0.000 0.217 118 G HA3 -0.166 3.794 3.960 0.000 0.000 0.217 118 G C 1.528 176.306 174.900 -0.202 0.000 1.168 118 G CA 1.341 46.299 45.100 -0.237 0.000 0.771 118 G HN 0.332 nan 8.290 nan 0.000 0.551 119 V N 0.593 120.301 119.914 -0.345 0.000 2.282 119 V HA -0.305 3.815 4.120 0.000 0.000 0.249 119 V C 2.931 179.023 176.094 -0.003 0.000 1.057 119 V CA 2.409 64.578 62.300 -0.218 0.000 1.032 119 V CB -0.695 30.865 31.823 -0.439 0.000 0.645 119 V HN 0.459 nan 8.190 nan 0.000 0.447 120 Q N -0.763 118.961 119.800 -0.127 0.000 2.020 120 Q HA -0.260 4.080 4.340 0.000 0.000 0.202 120 Q C 2.475 178.554 176.000 0.132 0.000 0.982 120 Q CA 1.684 57.514 55.803 0.044 0.000 0.838 120 Q CB -0.352 28.342 28.738 -0.072 0.000 0.899 120 Q HN 0.553 nan 8.270 nan 0.000 0.423 121 Q N 1.301 121.125 119.800 0.040 0.000 2.096 121 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 121 Q C 1.998 178.039 176.000 0.068 0.000 0.982 121 Q CA 1.538 57.367 55.803 0.044 0.000 0.850 121 Q CB -0.157 28.587 28.738 0.011 0.000 0.901 121 Q HN 0.265 nan 8.270 nan 0.000 0.422 122 R N -0.891 119.662 120.500 0.089 0.000 2.091 122 R HA -0.173 4.167 4.340 0.000 0.000 0.238 122 R C 1.736 178.100 176.300 0.107 0.000 1.136 122 R CA 1.483 57.635 56.100 0.086 0.000 0.959 122 R CB -0.251 30.110 30.300 0.102 0.000 0.856 122 R HN 0.262 nan 8.270 nan 0.000 0.437 123 Y N 0.027 120.345 120.300 0.029 0.000 2.632 123 Y HA -0.082 4.468 4.550 0.000 0.000 0.301 123 Y C 1.950 177.820 175.900 -0.051 0.000 1.172 123 Y CA 1.376 59.466 58.100 -0.016 0.000 1.328 123 Y CB 0.109 38.554 38.460 -0.025 0.000 1.016 123 Y HN 0.229 nan 8.280 nan 0.000 0.529 124 T N -3.180 111.418 114.554 0.074 0.000 3.054 124 T HA 0.046 4.396 4.350 0.000 0.000 0.255 124 T C 0.763 175.419 174.700 -0.074 0.000 1.035 124 T CA 0.122 62.218 62.100 -0.007 0.000 0.941 124 T CB -0.024 68.840 68.868 -0.007 0.000 1.026 124 T HN 0.476 nan 8.240 nan 0.000 0.533 125 Q N 0.272 120.030 119.800 -0.070 0.000 2.147 125 Q HA 0.444 4.784 4.340 0.000 0.000 0.287 125 Q C -1.199 174.743 176.000 -0.098 0.000 0.863 125 Q CA -0.586 55.161 55.803 -0.094 0.000 1.073 125 Q CB 0.586 29.278 28.738 -0.077 0.000 1.298 125 Q HN 0.178 nan 8.270 nan 0.000 0.411 126 S N 0.396 116.019 115.700 -0.128 0.000 2.605 126 S HA 0.691 5.161 4.470 0.000 0.000 0.308 126 S C 0.167 174.664 174.600 -0.172 0.000 1.113 126 S CA -0.439 57.665 58.200 -0.159 0.000 1.049 126 S CB 1.610 64.670 63.200 -0.233 0.000 1.001 126 S HN 0.519 nan 8.310 nan 0.000 0.480 127 G N 0.791 109.497 108.800 -0.158 0.000 2.554 127 G HA2 0.418 4.378 3.960 0.000 0.000 0.238 127 G HA3 0.418 4.378 3.960 0.000 0.000 0.238 127 G C 1.139 175.921 174.900 -0.198 0.000 1.259 127 G CA 0.240 45.232 45.100 -0.180 0.000 0.843 127 G HN 1.564 nan 8.290 nan 0.000 0.582 128 G N -1.490 107.170 108.800 -0.233 0.000 2.184 128 G HA2 0.029 3.989 3.960 0.000 0.000 0.264 128 G HA3 0.029 3.989 3.960 0.000 0.000 0.264 128 G C 0.364 175.276 174.900 0.021 0.000 0.975 128 G CA 1.039 46.058 45.100 -0.134 0.000 0.642 128 G HN 2.228 nan 8.290 nan 0.000 0.536 129 V N -2.496 117.374 119.914 -0.073 0.000 2.925 129 V HA 0.928 5.048 4.120 0.000 0.000 0.311 129 V C -0.051 176.012 176.094 -0.052 0.000 1.104 129 V CA -0.793 61.458 62.300 -0.081 0.000 0.954 129 V CB 1.703 33.363 31.823 -0.271 0.000 1.022 129 V HN 0.931 nan 8.190 nan 0.000 0.427 130 R N 2.602 123.089 120.500 -0.022 0.000 2.536 130 R HA 0.786 5.126 4.340 0.000 0.000 0.279 130 R C -2.740 173.536 176.300 -0.040 0.000 1.001 130 R CA -1.660 54.427 56.100 -0.021 0.000 1.027 130 R CB 0.809 31.101 30.300 -0.014 0.000 1.096 130 R HN 0.507 nan 8.270 nan 0.000 0.502 131 P HA 0.003 nan 4.420 nan 0.000 0.271 131 P C -0.992 176.247 177.300 -0.102 0.000 1.244 131 P CA -0.123 62.974 63.100 -0.006 0.000 0.793 131 P CB 0.296 32.020 31.700 0.040 0.000 0.984 132 F N -0.054 119.871 119.950 -0.042 0.000 2.438 132 F HA 0.291 4.818 4.527 0.000 0.000 0.356 132 F C 1.719 177.488 175.800 -0.052 0.000 1.099 132 F CA 0.227 58.167 58.000 -0.100 0.000 1.185 132 F CB 0.089 38.974 39.000 -0.193 0.000 1.115 132 F HN 0.252 nan 8.300 nan 0.000 0.526 133 G N 3.739 112.613 108.800 0.122 0.000 3.401 133 G HA2 0.427 4.387 3.960 0.000 0.000 0.251 133 G HA3 0.427 4.387 3.960 0.000 0.000 0.251 133 G C -0.720 174.234 174.900 0.091 0.000 0.960 133 G CA -0.039 45.116 45.100 0.091 0.000 1.900 133 G HN 0.433 nan 8.290 nan 0.000 0.645 134 V N -0.534 119.435 119.914 0.092 0.000 3.012 134 V HA 0.641 4.761 4.120 0.000 0.000 0.307 134 V C -0.422 175.696 176.094 0.039 0.000 1.166 134 V CA -0.851 61.484 62.300 0.059 0.000 0.974 134 V CB 2.289 34.089 31.823 -0.039 0.000 1.040 134 V HN 0.251 nan 8.190 nan 0.000 0.428 135 S N 1.379 117.114 115.700 0.059 0.000 2.536 135 S HA 0.880 5.350 4.470 0.000 0.000 0.287 135 S C -0.378 174.248 174.600 0.043 0.000 1.101 135 S CA -0.425 57.791 58.200 0.026 0.000 0.950 135 S CB 2.050 65.256 63.200 0.010 0.000 1.056 135 S HN 1.107 nan 8.310 nan 0.000 0.481 136 T N 0.599 115.160 114.554 0.011 0.000 2.916 136 T HA 0.768 5.118 4.350 0.000 0.000 0.292 136 T C -1.139 173.558 174.700 -0.004 0.000 1.055 136 T CA -0.823 61.291 62.100 0.024 0.000 1.009 136 T CB 0.783 69.653 68.868 0.003 0.000 1.118 136 T HN 0.400 nan 8.240 nan 0.000 0.497 137 L N 2.070 123.290 121.223 -0.005 0.000 2.349 137 L HA 0.606 4.946 4.340 0.000 0.000 0.278 137 L C -0.919 175.956 176.870 0.008 0.000 0.996 137 L CA -0.964 53.863 54.840 -0.021 0.000 0.825 137 L CB 1.560 43.578 42.059 -0.067 0.000 1.243 137 L HN 0.625 nan 8.230 nan 0.000 0.412 138 I N 3.038 123.635 120.570 0.046 0.000 2.436 138 I HA 0.739 4.909 4.170 0.000 0.000 0.289 138 I C -0.143 176.011 176.117 0.061 0.000 1.010 138 I CA -0.302 61.024 61.300 0.043 0.000 1.098 138 I CB 1.997 40.024 38.000 0.044 0.000 1.266 138 I HN 0.635 nan 8.210 nan 0.000 0.434 139 A N 4.238 127.059 122.820 0.000 0.000 2.515 139 A HA 1.044 5.364 4.320 0.000 0.000 0.296 139 A C -0.299 177.231 177.584 -0.090 0.000 1.094 139 A CA -0.250 51.763 52.037 -0.041 0.000 0.718 139 A CB 1.999 20.957 19.000 -0.071 0.000 1.307 139 A HN 0.977 nan 8.150 nan 0.000 0.408 140 G N -1.025 107.660 108.800 -0.191 0.000 2.345 140 G HA2 0.501 4.461 3.960 0.000 0.000 0.285 140 G HA3 0.501 4.461 3.960 0.000 0.000 0.285 140 G C -1.794 172.880 174.900 -0.377 0.000 1.297 140 G CA -0.700 44.283 45.100 -0.195 0.000 0.875 140 G HN 0.843 nan 8.290 nan 0.000 0.506 141 F N 0.857 120.884 119.950 0.128 0.000 2.520 141 F HA 0.503 5.030 4.527 0.000 0.000 0.322 141 F C 0.081 176.004 175.800 0.205 0.000 1.103 141 F CA -0.670 57.415 58.000 0.142 0.000 0.926 141 F CB 2.083 41.149 39.000 0.110 0.000 1.154 141 F HN 0.273 nan 8.300 nan 0.000 0.453 142 D N 2.688 123.283 120.400 0.324 0.000 2.354 142 D HA 0.114 4.754 4.640 0.000 0.000 0.238 142 D C -2.114 174.297 176.300 0.185 0.000 1.250 142 D CA -1.283 52.864 54.000 0.246 0.000 0.911 142 D CB 0.286 41.189 40.800 0.172 0.000 1.163 142 D HN 0.199 nan 8.370 nan 0.000 0.456 143 P HA 0.074 nan 4.420 nan 0.000 0.238 143 P C -0.722 176.588 177.300 0.018 0.000 1.649 143 P CA 0.724 63.811 63.100 -0.022 0.000 0.960 143 P CB 0.046 31.703 31.700 -0.070 0.000 1.911 144 D N 0.036 120.473 120.400 0.060 0.000 6.588 144 D HA -0.129 4.511 4.640 0.000 0.000 0.295 144 D C -1.099 175.263 176.300 0.104 0.000 2.143 144 D CA -0.368 53.690 54.000 0.096 0.000 1.663 144 D CB -0.575 40.311 40.800 0.143 0.000 1.101 144 D HN 0.255 nan 8.370 nan 0.000 0.951 145 E N -0.087 120.310 120.200 0.329 0.000 3.206 145 E HA -0.177 4.173 4.350 0.000 0.000 0.380 145 E C -2.391 174.420 176.600 0.351 0.000 0.859 145 E CA 0.308 56.894 56.400 0.310 0.000 1.283 145 E CB -0.120 29.684 29.700 0.175 0.000 0.483 145 E HN 0.273 nan 8.360 nan 0.000 0.364 146 P HA 0.039 nan 4.420 nan 0.000 0.269 146 P C -0.876 176.284 177.300 -0.233 0.000 1.209 146 P CA 0.394 63.286 63.100 -0.347 0.000 0.776 146 P CB 0.609 32.230 31.700 -0.131 0.000 0.876 147 K N 2.319 122.515 120.400 -0.341 0.000 2.397 147 K HA 0.549 4.869 4.320 0.000 0.000 0.253 147 K C -0.798 175.733 176.600 -0.115 0.000 0.932 147 K CA -0.919 55.290 56.287 -0.130 0.000 0.795 147 K CB 2.067 34.590 32.500 0.037 0.000 1.159 147 K HN 0.375 nan 8.250 nan 0.000 0.424 148 L N 3.186 124.317 121.223 -0.153 0.000 2.438 148 L HA 0.513 4.853 4.340 0.000 0.000 0.270 148 L C -1.899 174.856 176.870 -0.192 0.000 0.972 148 L CA -0.481 54.300 54.840 -0.098 0.000 0.831 148 L CB 1.206 43.215 42.059 -0.083 0.000 1.273 148 L HN 0.541 nan 8.230 nan 0.000 0.405 149 Y N 2.581 122.922 120.300 0.068 0.000 2.581 149 Y HA 0.669 5.219 4.550 0.000 0.000 0.345 149 Y C -0.539 175.411 175.900 0.083 0.000 1.036 149 Y CA -0.518 57.664 58.100 0.137 0.000 1.042 149 Y CB 2.136 40.680 38.460 0.140 0.000 1.289 149 Y HN 0.585 nan 8.280 nan 0.000 0.471 150 Q N 1.528 121.513 119.800 0.308 0.000 2.359 150 Q HA 0.608 4.948 4.340 0.000 0.000 0.274 150 Q C -1.501 174.614 176.000 0.192 0.000 1.074 150 Q CA -0.727 55.145 55.803 0.114 0.000 0.810 150 Q CB 2.513 31.167 28.738 -0.140 0.000 1.342 150 Q HN 0.856 nan 8.270 nan 0.000 0.427 151 T N 0.005 114.619 114.554 0.100 0.000 2.906 151 T HA 0.722 5.072 4.350 0.000 0.000 0.295 151 T C -0.763 173.961 174.700 0.041 0.000 1.075 151 T CA -0.689 61.470 62.100 0.099 0.000 1.005 151 T CB 1.953 70.837 68.868 0.026 0.000 1.136 151 T HN 0.681 nan 8.240 nan 0.000 0.498 152 E N 1.011 121.240 120.200 0.048 0.000 2.433 152 E HA 0.469 4.819 4.350 0.000 0.000 0.273 152 E C -2.566 174.053 176.600 0.032 0.000 0.950 152 E CA -2.538 53.882 56.400 0.033 0.000 0.796 152 E CB 1.342 31.066 29.700 0.041 0.000 1.330 152 E HN 0.216 nan 8.360 nan 0.000 0.455 153 P HA -0.299 nan 4.420 nan 0.000 0.216 153 P C 1.511 178.845 177.300 0.056 0.000 1.154 153 P CA 2.468 65.607 63.100 0.065 0.000 0.865 153 P CB -0.003 31.739 31.700 0.071 0.000 0.789 154 S N -1.972 113.752 115.700 0.040 0.000 2.440 154 S HA -0.045 4.425 4.470 0.000 0.000 0.238 154 S C 1.797 176.421 174.600 0.041 0.000 1.010 154 S CA 1.329 59.548 58.200 0.031 0.000 0.972 154 S CB -1.461 61.754 63.200 0.026 0.000 0.774 154 S HN 0.351 nan 8.310 nan 0.000 0.501 155 G N 0.244 109.072 108.800 0.047 0.000 2.179 155 G HA2 -0.152 3.808 3.960 0.000 0.000 0.220 155 G HA3 -0.152 3.808 3.960 0.000 0.000 0.220 155 G C -0.027 174.936 174.900 0.105 0.000 0.990 155 G CA -0.050 45.075 45.100 0.041 0.000 0.646 155 G HN 0.442 nan 8.290 nan 0.000 0.517 156 I N 1.067 121.714 120.570 0.128 0.000 2.662 156 I HA 0.614 4.784 4.170 0.000 0.000 0.291 156 I C 0.573 176.862 176.117 0.287 0.000 1.046 156 I CA -0.952 60.461 61.300 0.189 0.000 1.361 156 I CB 0.363 38.431 38.000 0.112 0.000 1.429 156 I HN 0.390 nan 8.210 nan 0.000 0.558 157 Y N 2.016 122.362 120.300 0.076 0.000 2.609 157 Y HA 0.736 5.286 4.550 0.000 0.000 0.336 157 Y C -0.736 175.280 175.900 0.194 0.000 1.129 157 Y CA -1.625 56.552 58.100 0.128 0.000 1.040 157 Y CB 1.116 39.620 38.460 0.073 0.000 1.310 157 Y HN 0.640 nan 8.280 nan 0.000 0.460 158 S N 0.130 115.920 115.700 0.150 0.000 2.643 158 S HA 0.693 5.163 4.470 0.000 0.000 0.266 158 S C -1.288 173.473 174.600 0.267 0.000 1.130 158 S CA -0.537 57.703 58.200 0.067 0.000 0.817 158 S CB 0.791 63.972 63.200 -0.031 0.000 1.107 158 S HN 1.589 nan 8.310 nan 0.000 0.471 159 S N -0.329 115.310 115.700 -0.102 0.000 2.608 159 S HA 0.859 5.329 4.470 0.000 0.000 0.291 159 S C -1.442 172.997 174.600 -0.268 0.000 1.146 159 S CA -0.586 57.382 58.200 -0.386 0.000 1.043 159 S CB 0.206 62.867 63.200 -0.898 0.000 1.037 159 S HN 0.752 nan 8.310 nan 0.000 0.520 160 W N -0.014 121.105 121.300 -0.302 0.000 2.962 160 W HA 0.562 5.222 4.660 -0.000 0.000 0.341 160 W C 0.978 177.353 176.519 -0.241 0.000 1.155 160 W CA -0.870 56.342 57.345 -0.223 0.000 1.165 160 W CB 1.559 30.912 29.460 -0.178 0.000 1.435 160 W HN 0.659 nan 8.180 nan 0.000 0.546 161 S N 0.789 116.456 115.700 -0.055 0.000 2.446 161 S HA 0.470 4.940 4.470 0.000 0.000 0.225 161 S C 0.290 174.666 174.600 -0.374 0.000 1.016 161 S CA 0.753 58.824 58.200 -0.215 0.000 0.943 161 S CB 0.122 63.137 63.200 -0.308 0.000 0.786 161 S HN 0.503 nan 8.310 nan 0.000 0.508 162 A N 0.594 123.268 122.820 -0.243 0.000 2.594 162 A HA 0.748 5.069 4.320 0.000 0.000 0.296 162 A C -1.411 176.155 177.584 -0.031 0.000 1.056 162 A CA -0.593 51.319 52.037 -0.209 0.000 0.693 162 A CB 1.507 20.268 19.000 -0.399 0.000 1.278 162 A HN 0.065 nan 8.150 nan 0.000 0.408 163 Q N -0.164 119.559 119.800 -0.129 0.000 2.647 163 Q HA 0.736 5.076 4.340 0.000 0.000 0.283 163 Q C -1.169 174.665 176.000 -0.276 0.000 0.943 163 Q CA 0.297 55.915 55.803 -0.309 0.000 0.813 163 Q CB 1.843 30.125 28.738 -0.760 0.000 1.477 163 Q HN 1.557 nan 8.270 nan 0.000 0.393 164 T N 1.914 116.283 114.554 -0.308 0.000 2.900 164 T HA 0.852 5.202 4.350 0.000 0.000 0.303 164 T C -1.313 173.251 174.700 -0.227 0.000 1.142 164 T CA -0.309 61.664 62.100 -0.212 0.000 1.007 164 T CB 0.641 69.431 68.868 -0.129 0.000 1.156 164 T HN 0.734 nan 8.240 nan 0.000 0.490 165 I N 0.125 120.592 120.570 -0.172 0.000 2.994 165 I HA 0.929 5.099 4.170 0.000 0.000 0.306 165 I C 0.208 176.265 176.117 -0.101 0.000 1.195 165 I CA -0.711 60.506 61.300 -0.138 0.000 1.001 165 I CB 1.792 39.714 38.000 -0.131 0.000 1.244 165 I HN 1.140 nan 8.210 nan 0.000 0.437 166 G N 3.151 111.909 108.800 -0.070 0.000 2.466 166 G HA2 -0.041 3.919 3.960 0.000 0.000 0.316 166 G HA3 -0.041 3.919 3.960 0.000 0.000 0.316 166 G C -0.749 174.123 174.900 -0.046 0.000 1.270 166 G CA -0.453 44.613 45.100 -0.056 0.000 0.982 166 G HN 1.226 nan 8.290 nan 0.000 0.506 167 R N 0.285 120.760 120.500 -0.042 0.000 2.489 167 R HA 0.447 4.787 4.340 0.000 0.000 0.287 167 R C 0.704 176.982 176.300 -0.037 0.000 1.053 167 R CA 0.656 56.736 56.100 -0.033 0.000 1.036 167 R CB -0.308 29.974 30.300 -0.030 0.000 0.966 167 R HN 1.040 nan 8.270 nan 0.000 0.432 168 N N 0.355 119.039 118.700 -0.027 0.000 2.800 168 N HA -0.276 4.464 4.740 0.000 0.000 0.250 168 N C 0.523 176.016 175.510 -0.028 0.000 1.078 168 N CA 0.927 53.963 53.050 -0.024 0.000 0.804 168 N CB -0.846 37.624 38.487 -0.029 0.000 1.135 168 N HN 0.878 nan 8.380 nan 0.000 0.565 169 S N -0.268 115.410 115.700 -0.037 0.000 2.442 169 S HA -0.133 4.337 4.470 0.000 0.000 0.236 169 S C 1.672 176.257 174.600 -0.024 0.000 1.007 169 S CA 1.148 59.320 58.200 -0.047 0.000 0.965 169 S CB 0.036 63.195 63.200 -0.069 0.000 0.773 169 S HN 0.263 nan 8.310 nan 0.000 0.504 170 K N 1.414 121.808 120.400 -0.010 0.000 2.032 170 K HA -0.013 4.307 4.320 0.000 0.000 0.209 170 K C 2.273 178.888 176.600 0.025 0.000 1.048 170 K CA 1.983 58.276 56.287 0.010 0.000 0.927 170 K CB -1.082 31.425 32.500 0.012 0.000 0.712 170 K HN 0.477 nan 8.250 nan 0.000 0.441 171 T N -0.055 114.511 114.554 0.021 0.000 2.542 171 T HA -0.169 4.181 4.350 0.000 0.000 0.257 171 T C 1.686 176.426 174.700 0.067 0.000 1.111 171 T CA 1.721 63.844 62.100 0.038 0.000 1.203 171 T CB -0.706 68.172 68.868 0.017 0.000 0.866 171 T HN 0.118 nan 8.240 nan 0.000 0.399 172 V N 1.876 121.809 119.914 0.033 0.000 2.511 172 V HA -0.265 3.855 4.120 0.000 0.000 0.257 172 V C 2.485 178.652 176.094 0.121 0.000 1.088 172 V CA 2.468 64.797 62.300 0.049 0.000 1.098 172 V CB -0.579 31.218 31.823 -0.042 0.000 0.674 172 V HN 0.408 nan 8.190 nan 0.000 0.470 173 R N -0.671 119.872 120.500 0.071 0.000 2.073 173 R HA -0.160 4.180 4.340 0.000 0.000 0.229 173 R C 2.284 178.650 176.300 0.111 0.000 1.120 173 R CA 1.822 57.965 56.100 0.073 0.000 0.967 173 R CB -0.272 30.049 30.300 0.035 0.000 0.862 173 R HN 0.559 nan 8.270 nan 0.000 0.436 174 E N 0.067 120.331 120.200 0.106 0.000 2.058 174 E HA -0.215 4.135 4.350 0.000 0.000 0.194 174 E C 1.488 178.154 176.600 0.111 0.000 0.997 174 E CA 1.590 58.047 56.400 0.094 0.000 0.801 174 E CB -0.391 29.360 29.700 0.084 0.000 0.746 174 E HN 0.351 nan 8.360 nan 0.000 0.450 175 F N 0.618 120.582 119.950 0.024 0.000 2.065 175 F HA -0.242 4.285 4.527 0.000 0.000 0.298 175 F C 1.816 177.644 175.800 0.047 0.000 1.112 175 F CA 1.652 59.670 58.000 0.030 0.000 1.212 175 F CB -0.278 38.736 39.000 0.022 0.000 0.975 175 F HN -0.001 nan 8.300 nan 0.000 0.476 176 L N 0.112 121.492 121.223 0.261 0.000 2.083 176 L HA -0.201 4.139 4.340 0.000 0.000 0.209 176 L C 2.337 179.244 176.870 0.062 0.000 1.083 176 L CA 1.647 56.587 54.840 0.166 0.000 0.752 176 L CB -0.908 41.266 42.059 0.192 0.000 0.899 176 L HN 0.204 nan 8.230 nan 0.000 0.433 177 E N 0.765 120.999 120.200 0.056 0.000 2.267 177 E HA -0.197 4.153 4.350 0.000 0.000 0.197 177 E C 1.045 177.651 176.600 0.010 0.000 0.998 177 E CA 0.949 57.376 56.400 0.046 0.000 0.830 177 E CB 0.017 29.748 29.700 0.052 0.000 0.751 177 E HN 0.495 nan 8.360 nan 0.000 0.491 178 K N -0.381 119.984 120.400 -0.057 0.000 3.045 178 K HA 0.234 4.554 4.320 0.000 0.000 0.211 178 K C 0.149 176.632 176.600 -0.196 0.000 1.141 178 K CA -0.131 56.099 56.287 -0.096 0.000 1.036 178 K CB 0.559 33.005 32.500 -0.090 0.000 0.851 178 K HN -0.130 nan 8.250 nan 0.000 0.462 179 N N -0.146 118.456 118.700 -0.164 0.000 1.872 179 N HA 0.027 4.767 4.740 0.000 0.000 0.223 179 N C -1.477 174.021 175.510 -0.019 0.000 1.424 179 N CA -0.087 52.838 53.050 -0.208 0.000 0.710 179 N CB 0.569 38.710 38.487 -0.576 0.000 1.074 179 N HN 0.290 nan 8.380 nan 0.000 0.544 183 P HA 0.089 nan 4.420 nan 0.000 0.231 183 P C 0.770 178.073 177.300 0.006 0.000 1.210 183 P CA 0.619 63.694 63.100 -0.042 0.000 1.332 183 P CB -0.565 31.150 31.700 0.026 0.000 1.594 184 A N 2.024 124.840 122.820 -0.007 0.000 2.255 184 A HA -0.105 4.215 4.320 0.000 0.000 0.218 184 A C 0.993 178.597 177.584 0.033 0.000 1.175 184 A CA 1.401 53.446 52.037 0.014 0.000 0.682 184 A CB -0.553 18.448 19.000 0.002 0.000 0.784 184 A HN 0.357 nan 8.150 nan 0.000 0.482 185 T N -1.924 112.655 114.554 0.042 0.000 2.893 185 T HA 0.377 4.727 4.350 0.000 0.000 0.291 185 T C 1.237 175.984 174.700 0.079 0.000 1.028 185 T CA -0.309 61.824 62.100 0.055 0.000 0.995 185 T CB 1.956 70.855 68.868 0.051 0.000 1.051 185 T HN -0.091 nan 8.240 nan 0.000 0.470 186 V N 1.711 121.675 119.914 0.082 0.000 2.332 186 V HA -0.181 3.939 4.120 0.000 0.000 0.248 186 V C 2.538 178.706 176.094 0.123 0.000 1.055 186 V CA 2.132 64.489 62.300 0.095 0.000 1.038 186 V CB -0.548 31.326 31.823 0.085 0.000 0.651 186 V HN 0.980 nan 8.190 nan 0.000 0.450 187 E N 0.919 121.205 120.200 0.143 0.000 2.023 187 E HA -0.302 4.048 4.350 0.000 0.000 0.196 187 E C 2.229 178.981 176.600 0.252 0.000 1.003 187 E CA 1.888 58.425 56.400 0.228 0.000 0.809 187 E CB -0.205 29.576 29.700 0.135 0.000 0.755 187 E HN 0.873 nan 8.360 nan 0.000 0.449 188 E N -0.126 120.163 120.200 0.148 0.000 2.338 188 E HA -0.156 4.194 4.350 0.000 0.000 0.197 188 E C 2.131 178.813 176.600 0.137 0.000 1.007 188 E CA 0.915 57.395 56.400 0.134 0.000 0.849 188 E CB -0.354 29.389 29.700 0.072 0.000 0.774 188 E HN 0.254 nan 8.360 nan 0.000 0.506 189 C N 0.164 119.540 119.300 0.126 0.000 2.485 189 C HA 0.086 4.546 4.460 0.000 0.000 0.278 189 C C 2.466 177.512 174.990 0.092 0.000 1.356 189 C CA 0.270 59.356 59.018 0.114 0.000 1.747 189 C CB -0.598 27.206 27.740 0.107 0.000 2.001 189 C HN 0.409 nan 8.230 nan 0.000 0.501 190 V N 1.128 121.083 119.914 0.068 0.000 2.548 190 V HA -0.139 3.981 4.120 0.000 0.000 0.249 190 V C 2.559 178.615 176.094 -0.065 0.000 1.055 190 V CA 2.031 64.272 62.300 -0.099 0.000 1.065 190 V CB -0.758 30.852 31.823 -0.354 0.000 0.681 190 V HN 0.576 nan 8.190 nan 0.000 0.462 191 K N 0.194 120.720 120.400 0.209 0.000 2.001 191 K HA -0.189 4.131 4.320 0.000 0.000 0.208 191 K C 2.190 178.898 176.600 0.180 0.000 1.048 191 K CA 1.583 58.054 56.287 0.308 0.000 0.932 191 K CB -0.283 32.409 32.500 0.320 0.000 0.715 191 K HN 0.321 nan 8.250 nan 0.000 0.437 192 L N 1.528 122.858 121.223 0.177 0.000 2.189 192 L HA -0.159 4.181 4.340 0.000 0.000 0.214 192 L C 1.850 178.830 176.870 0.184 0.000 1.097 192 L CA 1.932 56.906 54.840 0.223 0.000 0.764 192 L CB -0.685 41.511 42.059 0.227 0.000 0.900 192 L HN 0.221 nan 8.230 nan 0.000 0.436 193 T N -1.633 112.975 114.554 0.090 0.000 2.851 193 T HA -0.069 4.281 4.350 0.000 0.000 0.262 193 T C 1.900 176.570 174.700 -0.051 0.000 1.043 193 T CA 1.393 63.502 62.100 0.015 0.000 1.140 193 T CB -0.147 68.707 68.868 -0.022 0.000 0.872 193 T HN 0.204 nan 8.240 nan 0.000 0.446 194 V N 1.442 121.328 119.914 -0.046 0.000 2.379 194 V HA -0.100 4.020 4.120 0.000 0.000 0.245 194 V C 2.580 178.619 176.094 -0.092 0.000 1.044 194 V CA 1.399 63.661 62.300 -0.063 0.000 1.036 194 V CB -0.586 31.227 31.823 -0.017 0.000 0.664 194 V HN 0.329 nan 8.190 nan 0.000 0.453 195 R N 1.159 121.626 120.500 -0.055 0.000 2.094 195 R HA -0.198 4.142 4.340 0.000 0.000 0.239 195 R C 2.693 178.648 176.300 -0.575 0.000 1.137 195 R CA 2.097 58.110 56.100 -0.145 0.000 0.943 195 R CB -0.721 29.643 30.300 0.106 0.000 0.850 195 R HN 0.707 nan 8.270 nan 0.000 0.433 196 S N 0.802 116.094 115.700 -0.679 0.000 2.383 196 S HA -0.139 4.331 4.470 0.000 0.000 0.229 196 S C 2.043 176.350 174.600 -0.489 0.000 1.030 196 S CA 1.074 58.712 58.200 -0.938 0.000 1.002 196 S CB -0.428 62.615 63.200 -0.261 0.000 0.829 196 S HN 0.251 nan 8.310 nan 0.000 0.467 197 L N 0.451 121.503 121.223 -0.286 0.000 2.131 197 L HA 0.137 4.477 4.340 0.000 0.000 0.206 197 L C 2.461 179.223 176.870 -0.179 0.000 1.087 197 L CA 0.739 55.464 54.840 -0.191 0.000 0.767 197 L CB -0.409 41.569 42.059 -0.135 0.000 0.917 197 L HN 0.316 nan 8.230 nan 0.000 0.441 198 L N -0.564 120.544 121.223 -0.191 0.000 2.265 198 L HA -0.182 4.158 4.340 0.000 0.000 0.215 198 L C 2.429 179.213 176.870 -0.144 0.000 1.117 198 L CA 0.681 55.437 54.840 -0.139 0.000 0.782 198 L CB -0.485 41.508 42.059 -0.110 0.000 0.914 198 L HN 0.270 nan 8.230 nan 0.000 0.441 199 E N -0.303 119.763 120.200 -0.223 0.000 2.267 199 E HA -0.146 4.204 4.350 0.000 0.000 0.197 199 E C 1.874 178.417 176.600 -0.096 0.000 0.998 199 E CA 1.111 57.413 56.400 -0.164 0.000 0.830 199 E CB 0.157 29.719 29.700 -0.230 0.000 0.751 199 E HN 0.404 nan 8.360 nan 0.000 0.491 200 V N -0.873 118.979 119.914 -0.102 0.000 3.368 200 V HA -0.021 4.099 4.120 0.000 0.000 0.255 200 V C 1.987 178.043 176.094 -0.063 0.000 1.466 200 V CA 0.197 62.455 62.300 -0.070 0.000 1.095 200 V CB 0.709 32.491 31.823 -0.068 0.000 0.899 200 V HN -0.053 nan 8.190 nan 0.000 0.440 201 V N -0.037 119.833 119.914 -0.074 0.000 2.720 201 V HA -0.117 4.003 4.120 0.000 0.000 0.256 201 V C 0.864 176.930 176.094 -0.047 0.000 1.082 201 V CA 0.935 63.198 62.300 -0.062 0.000 1.101 201 V CB -0.782 31.000 31.823 -0.068 0.000 0.693 201 V HN 0.771 nan 8.190 nan 0.000 0.479 202 Q N 0.353 120.126 119.800 -0.045 0.000 2.417 202 Q HA -0.171 4.169 4.340 0.000 0.000 0.362 202 Q C 0.475 176.458 176.000 -0.027 0.000 1.384 202 Q CA 1.233 57.017 55.803 -0.032 0.000 1.017 202 Q CB -2.241 26.482 28.738 -0.026 0.000 1.157 202 Q HN 0.723 nan 8.270 nan 0.000 0.313 207 A N 1.718 124.529 122.820 -0.014 0.000 1.902 207 A HA 0.021 4.341 4.320 0.000 0.000 0.217 207 A C 2.180 179.756 177.584 -0.014 0.000 1.181 207 A CA 2.206 54.238 52.037 -0.009 0.000 0.623 207 A CB -0.097 18.903 19.000 0.000 0.000 0.818 207 A HN 0.826 nan 8.150 nan 0.000 0.443 208 K N -0.475 119.916 120.400 -0.014 0.000 2.426 208 K HA 0.123 4.443 4.320 0.000 0.000 0.193 208 K C 0.669 177.254 176.600 -0.024 0.000 1.028 208 K CA 0.994 57.271 56.287 -0.016 0.000 1.047 208 K CB -0.097 32.395 32.500 -0.012 0.000 0.821 208 K HN 0.313 nan 8.250 nan 0.000 0.513 209 N N 0.535 119.217 118.700 -0.029 0.000 2.336 209 N HA 0.148 4.888 4.740 0.000 0.000 0.189 209 N C -0.476 175.004 175.510 -0.049 0.000 1.113 209 N CA 0.283 53.310 53.050 -0.037 0.000 0.858 209 N CB 0.628 39.093 38.487 -0.037 0.000 0.970 209 N HN 0.261 nan 8.380 nan 0.000 0.471 210 I N 1.417 121.958 120.570 -0.048 0.000 2.465 210 I HA 0.200 4.370 4.170 0.000 0.000 0.291 210 I C -0.606 175.475 176.117 -0.060 0.000 1.014 210 I CA -0.745 60.519 61.300 -0.060 0.000 1.093 210 I CB 2.030 39.993 38.000 -0.062 0.000 1.267 210 I HN -0.011 nan 8.210 nan 0.000 0.431 211 E N 6.653 126.810 120.200 -0.071 0.000 2.256 211 E HA 0.642 4.992 4.350 0.000 0.000 0.268 211 E C -1.524 175.027 176.600 -0.081 0.000 0.877 211 E CA -0.824 55.536 56.400 -0.068 0.000 0.757 211 E CB 2.635 32.299 29.700 -0.060 0.000 1.183 211 E HN 0.190 nan 8.360 nan 0.000 0.418 212 I N 1.601 122.121 120.570 -0.084 0.000 2.750 212 I HA 0.519 4.689 4.170 0.000 0.000 0.308 212 I C -0.115 175.960 176.117 -0.069 0.000 1.016 212 I CA -1.123 60.120 61.300 -0.095 0.000 1.098 212 I CB 1.791 39.703 38.000 -0.146 0.000 1.279 212 I HN 0.671 nan 8.210 nan 0.000 0.454 213 T N 3.179 117.697 114.554 -0.058 0.000 3.237 213 T HA 0.481 4.831 4.350 0.000 0.000 0.319 213 T C -0.895 173.795 174.700 -0.017 0.000 1.037 213 T CA -0.367 61.714 62.100 -0.031 0.000 1.048 213 T CB 1.788 70.642 68.868 -0.024 0.000 1.081 213 T HN 0.201 nan 8.240 nan 0.000 0.455 214 V N 3.455 123.370 119.914 0.002 0.000 2.435 214 V HA 0.673 4.793 4.120 0.000 0.000 0.290 214 V C -0.148 175.987 176.094 0.069 0.000 1.030 214 V CA -0.776 61.542 62.300 0.032 0.000 0.881 214 V CB 1.793 33.636 31.823 0.033 0.000 0.983 214 V HN 0.658 nan 8.190 nan 0.000 0.445 215 V N 6.401 126.380 119.914 0.109 0.000 2.409 215 V HA 0.594 4.714 4.120 0.000 0.000 0.291 215 V C -0.236 176.073 176.094 0.358 0.000 1.020 215 V CA -0.402 62.006 62.300 0.181 0.000 0.848 215 V CB 1.453 33.359 31.823 0.137 0.000 0.990 215 V HN 0.955 nan 8.190 nan 0.000 0.430 216 K N 6.224 126.800 120.400 0.294 0.000 2.238 216 K HA 0.616 4.936 4.320 0.000 0.000 0.239 216 K C -2.729 173.813 176.600 -0.097 0.000 0.987 216 K CA -2.030 54.356 56.287 0.164 0.000 0.857 216 K CB 1.783 34.296 32.500 0.021 0.000 1.154 216 K HN 0.390 nan 8.250 nan 0.000 0.439 217 P HA -0.063 nan 4.420 nan 0.000 0.267 217 P C -1.236 175.931 177.300 -0.223 0.000 1.201 217 P CA 0.560 63.170 63.100 -0.816 0.000 0.775 217 P CB 0.229 31.399 31.700 -0.883 0.000 0.854 218 D N 0.781 121.134 120.400 -0.077 0.000 2.778 218 D HA -0.137 4.503 4.640 0.000 0.000 0.246 218 D C -0.549 175.771 176.300 0.035 0.000 1.107 218 D CA 1.161 55.152 54.000 -0.015 0.000 0.732 218 D CB -2.396 38.374 40.800 -0.049 0.000 1.055 218 D HN 0.384 nan 8.370 nan 0.000 0.429 219 S N -0.755 115.012 115.700 0.112 0.000 3.550 219 S HA -0.250 4.220 4.470 0.000 0.000 0.372 219 S C 0.077 174.728 174.600 0.086 0.000 0.966 219 S CA 0.896 59.173 58.200 0.127 0.000 1.229 219 S CB -0.469 62.790 63.200 0.097 0.000 0.917 219 S HN 0.574 nan 8.310 nan 0.000 0.496 220 D N 0.999 121.452 120.400 0.088 0.000 2.514 220 D HA 0.542 5.182 4.640 0.000 0.000 0.267 220 D C -0.272 176.078 176.300 0.084 0.000 1.165 220 D CA -0.296 53.742 54.000 0.063 0.000 0.958 220 D CB 0.058 40.876 40.800 0.031 0.000 0.992 220 D HN 0.436 nan 8.370 nan 0.000 0.506 221 I N 1.710 122.325 120.570 0.075 0.000 2.412 221 I HA 0.483 4.653 4.170 0.000 0.000 0.296 221 I C -0.422 175.723 176.117 0.045 0.000 0.987 221 I CA -0.938 60.403 61.300 0.067 0.000 1.180 221 I CB 2.219 40.256 38.000 0.063 0.000 1.340 221 I HN -0.015 nan 8.210 nan 0.000 0.455 222 V N 5.239 125.175 119.914 0.036 0.000 2.969 222 V HA 0.812 4.932 4.120 0.000 0.000 0.304 222 V C -1.375 174.726 176.094 0.012 0.000 1.192 222 V CA -0.339 61.975 62.300 0.024 0.000 0.962 222 V CB 2.092 33.930 31.823 0.026 0.000 1.045 222 V HN 0.776 nan 8.190 nan 0.000 0.428 223 A N 6.414 129.237 122.820 0.005 0.000 2.267 223 A HA 0.790 5.110 4.320 0.000 0.000 0.315 223 A C -0.744 176.834 177.584 -0.010 0.000 1.297 223 A CA -0.542 51.490 52.037 -0.008 0.000 0.865 223 A CB 0.545 19.540 19.000 -0.009 0.000 1.165 223 A HN 0.946 nan 8.150 nan 0.000 0.513 224 L N 2.073 123.283 121.223 -0.022 0.000 2.529 224 L HA 0.167 4.507 4.340 0.000 0.000 0.287 224 L C 1.365 178.227 176.870 -0.013 0.000 1.241 224 L CA 0.898 55.727 54.840 -0.019 0.000 0.857 224 L CB -0.019 42.010 42.059 -0.050 0.000 1.113 224 L HN 0.805 nan 8.230 nan 0.000 0.504 225 S N 0.057 115.758 115.700 0.002 0.000 2.713 225 S HA 0.372 4.842 4.470 0.000 0.000 0.283 225 S C 1.196 175.799 174.600 0.006 0.000 1.161 225 S CA -0.274 57.928 58.200 0.003 0.000 0.999 225 S CB 1.221 64.427 63.200 0.011 0.000 1.039 225 S HN 0.531 nan 8.310 nan 0.000 0.548 226 S N 1.367 117.070 115.700 0.004 0.000 2.381 226 S HA -0.226 4.244 4.470 0.000 0.000 0.230 226 S C 1.721 176.335 174.600 0.023 0.000 1.052 226 S CA 2.218 60.422 58.200 0.007 0.000 1.068 226 S CB -0.835 62.368 63.200 0.005 0.000 0.918 226 S HN 0.837 nan 8.310 nan 0.000 0.448 227 E N 1.415 121.632 120.200 0.028 0.000 2.013 227 E HA -0.178 4.172 4.350 0.000 0.000 0.202 227 E C 2.094 178.736 176.600 0.070 0.000 1.018 227 E CA 1.575 57.999 56.400 0.039 0.000 0.834 227 E CB -0.520 29.200 29.700 0.033 0.000 0.770 227 E HN 0.609 nan 8.360 nan 0.000 0.459 228 E N 0.212 120.459 120.200 0.079 0.000 2.147 228 E HA -0.230 4.120 4.350 0.000 0.000 0.199 228 E C 2.161 178.894 176.600 0.223 0.000 1.005 228 E CA 1.333 57.818 56.400 0.142 0.000 0.810 228 E CB -0.340 29.423 29.700 0.105 0.000 0.736 228 E HN 0.324 nan 8.360 nan 0.000 0.460 229 I N 0.793 121.424 120.570 0.102 0.000 2.206 229 I HA -0.198 3.972 4.170 0.000 0.000 0.239 229 I C 2.407 178.601 176.117 0.128 0.000 1.078 229 I CA 0.899 62.239 61.300 0.068 0.000 1.367 229 I CB -0.421 37.571 38.000 -0.013 0.000 1.078 229 I HN 0.057 nan 8.210 nan 0.000 0.413 230 N N 1.160 119.907 118.700 0.078 0.000 2.091 230 N HA -0.277 4.463 4.740 0.000 0.000 0.193 230 N C 1.881 177.438 175.510 0.079 0.000 1.021 230 N CA 1.828 54.915 53.050 0.061 0.000 0.862 230 N CB -0.082 38.427 38.487 0.038 0.000 1.018 230 N HN 0.337 nan 8.380 nan 0.000 0.429 231 Q N -1.443 118.416 119.800 0.099 0.000 2.050 231 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 231 Q C 1.741 177.774 176.000 0.055 0.000 0.980 231 Q CA 1.741 57.579 55.803 0.058 0.000 0.840 231 Q CB -0.287 28.475 28.738 0.040 0.000 0.898 231 Q HN 0.544 nan 8.270 nan 0.000 0.424 232 Y N 0.008 120.309 120.300 0.002 0.000 2.207 232 Y HA -0.266 4.284 4.550 0.000 0.000 0.287 232 Y C 2.291 178.191 175.900 0.000 0.000 1.156 232 Y CA 1.162 59.264 58.100 0.004 0.000 1.182 232 Y CB -0.379 38.083 38.460 0.004 0.000 0.979 232 Y HN -0.056 nan 8.280 nan 0.000 0.521 233 V N -1.075 118.932 119.914 0.154 0.000 2.295 233 V HA -0.322 3.798 4.120 0.000 0.000 0.246 233 V C 2.207 178.327 176.094 0.044 0.000 1.049 233 V CA 2.325 64.671 62.300 0.077 0.000 1.024 233 V CB -1.235 30.616 31.823 0.047 0.000 0.648 233 V HN 0.404 nan 8.190 nan 0.000 0.447 234 T N -0.525 114.049 114.554 0.033 0.000 2.607 234 T HA -0.349 4.001 4.350 0.000 0.000 0.267 234 T C 1.949 176.651 174.700 0.003 0.000 1.049 234 T CA 2.199 64.307 62.100 0.013 0.000 1.162 234 T CB -0.347 68.523 68.868 0.005 0.000 0.863 234 T HN 0.534 nan 8.240 nan 0.000 0.424 235 Q N 0.085 119.877 119.800 -0.013 0.000 2.181 235 Q HA -0.101 4.239 4.340 0.000 0.000 0.205 235 Q C 2.245 178.244 176.000 -0.002 0.000 0.980 235 Q CA 1.302 57.089 55.803 -0.027 0.000 0.862 235 Q CB -0.293 28.397 28.738 -0.080 0.000 0.905 235 Q HN 0.585 nan 8.270 nan 0.000 0.429 236 I N 0.230 120.813 120.570 0.021 0.000 2.353 236 I HA -0.206 3.964 4.170 0.000 0.000 0.248 236 I C 1.878 178.013 176.117 0.031 0.000 1.119 236 I CA 0.975 62.299 61.300 0.039 0.000 1.417 236 I CB -0.236 37.800 38.000 0.059 0.000 1.078 236 I HN 0.212 nan 8.210 nan 0.000 0.421 237 E N 0.646 120.859 120.200 0.022 0.000 2.204 237 E HA -0.232 4.118 4.350 0.000 0.000 0.194 237 E C 2.093 178.702 176.600 0.015 0.000 0.989 237 E CA 0.858 57.268 56.400 0.017 0.000 0.824 237 E CB -0.036 29.672 29.700 0.012 0.000 0.756 237 E HN 0.591 nan 8.360 nan 0.000 0.477 238 Q N 0.296 120.103 119.800 0.011 0.000 2.187 238 Q HA -0.117 4.223 4.340 0.000 0.000 0.199 238 Q C 1.904 177.911 176.000 0.012 0.000 0.957 238 Q CA 0.620 56.427 55.803 0.008 0.000 0.857 238 Q CB 0.200 28.938 28.738 0.001 0.000 0.929 238 Q HN 0.192 nan 8.270 nan 0.000 0.453 239 E N 1.369 121.579 120.200 0.017 0.000 2.097 239 E HA -0.203 4.147 4.350 0.000 0.000 0.196 239 E C 1.698 178.313 176.600 0.026 0.000 1.000 239 E CA 1.261 57.675 56.400 0.023 0.000 0.804 239 E CB -0.078 29.644 29.700 0.036 0.000 0.740 239 E HN 0.373 nan 8.360 nan 0.000 0.454 240 K N 0.776 121.193 120.400 0.028 0.000 1.984 240 K HA -0.105 4.215 4.320 0.000 0.000 0.209 240 K C 2.416 179.028 176.600 0.019 0.000 1.046 240 K CA 1.125 57.429 56.287 0.028 0.000 0.934 240 K CB -0.198 32.319 32.500 0.029 0.000 0.717 240 K HN 0.098 nan 8.250 nan 0.000 0.438 241 Q N 1.195 121.004 119.800 0.015 0.000 2.096 241 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 241 Q C 0.517 176.523 176.000 0.009 0.000 0.982 241 Q CA 1.199 57.008 55.803 0.011 0.000 0.850 241 Q CB -0.071 28.672 28.738 0.008 0.000 0.901 241 Q HN 0.336 nan 8.270 nan 0.000 0.422 242 E N 1.166 121.371 120.200 0.009 0.000 3.079 242 E HA -0.031 4.319 4.350 0.000 0.000 0.267 242 E C -0.108 176.497 176.600 0.008 0.000 1.509 242 E CA -0.003 56.401 56.400 0.007 0.000 1.630 242 E CB -0.130 29.574 29.700 0.006 0.000 1.373 242 E HN 0.185 nan 8.360 nan 0.000 0.439 243 Q N 0.000 119.805 119.800 0.009 0.000 2.315 243 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 243 Q CA 0.000 55.809 55.803 0.009 0.000 1.022 243 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481