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 2zcy_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 0.000 174.938 174.900 0.063 0.000 0.946 7 G CA 0.000 45.128 45.100 0.047 0.000 0.502 8 Y N 3.881 124.167 120.300 -0.023 0.000 2.569 8 Y HA 0.404 4.954 4.550 0.000 0.000 0.332 8 Y C 0.498 176.377 175.900 -0.035 0.000 1.120 8 Y CA 0.524 58.608 58.100 -0.026 0.000 1.416 8 Y CB 0.887 39.332 38.460 -0.026 0.000 1.210 8 Y HN 0.406 nan 8.280 nan 0.000 0.528 9 D N 4.413 124.513 120.400 -0.501 0.000 2.651 9 D HA 0.041 4.681 4.640 0.000 0.000 0.280 9 D C -0.049 175.991 176.300 -0.433 0.000 1.496 9 D CA -0.365 53.424 54.000 -0.353 0.000 0.792 9 D CB -0.103 40.584 40.800 -0.188 0.000 1.144 9 D HN 0.357 nan 8.370 nan 0.000 0.470 10 R N 1.097 121.133 120.500 -0.773 0.000 2.538 10 R HA 0.268 4.608 4.340 0.000 0.000 0.282 10 R C -0.057 176.098 176.300 -0.243 0.000 1.009 10 R CA 0.185 56.003 56.100 -0.469 0.000 1.063 10 R CB 0.701 30.709 30.300 -0.487 0.000 0.945 10 R HN 0.233 nan 8.270 nan 0.000 0.414 11 A N 6.443 129.173 122.820 -0.149 0.000 2.545 11 A HA 0.100 4.420 4.320 0.000 0.000 0.297 11 A C 1.398 178.943 177.584 -0.065 0.000 1.340 11 A CA -0.119 51.859 52.037 -0.099 0.000 1.016 11 A CB -0.119 18.834 19.000 -0.078 0.000 1.122 11 A HN 0.831 nan 8.150 nan 0.000 0.537 12 L N 1.536 122.730 121.223 -0.048 0.000 2.270 12 L HA -0.006 4.334 4.340 0.000 0.000 0.210 12 L C 1.667 178.518 176.870 -0.031 0.000 1.104 12 L CA 0.559 55.394 54.840 -0.008 0.000 0.804 12 L CB -0.181 41.896 42.059 0.030 0.000 0.937 12 L HN 0.661 nan 8.230 nan 0.000 0.450 13 S N -0.649 115.007 115.700 -0.073 0.000 3.884 13 S HA 0.043 4.513 4.470 0.000 0.000 0.212 13 S C -0.089 174.395 174.600 -0.192 0.000 1.037 13 S CA -0.368 57.757 58.200 -0.124 0.000 1.611 13 S CB 0.100 63.224 63.200 -0.127 0.000 0.898 13 S HN 0.370 nan 8.310 nan 0.000 0.672 14 D N 1.486 121.961 120.400 0.126 0.000 2.864 14 D HA 0.039 4.679 4.640 0.000 0.000 0.220 14 D C -0.769 175.753 176.300 0.371 0.000 1.053 14 D CA 0.659 54.700 54.000 0.069 0.000 1.360 14 D CB -1.343 39.427 40.800 -0.051 0.000 1.162 14 D HN 0.105 nan 8.370 nan 0.000 0.454 15 F N -0.242 119.658 119.950 -0.085 0.000 2.619 15 F HA 0.377 4.904 4.527 0.000 0.000 0.308 15 F C 0.138 175.863 175.800 -0.124 0.000 1.097 15 F CA -1.173 56.755 58.000 -0.120 0.000 0.953 15 F CB 1.812 40.760 39.000 -0.085 0.000 1.287 15 F HN -0.007 nan 8.300 nan 0.000 0.446 16 S N 0.556 116.268 115.700 0.020 0.000 2.648 16 S HA 0.575 5.045 4.470 0.000 0.000 0.305 16 S C -2.464 172.127 174.600 -0.015 0.000 1.094 16 S CA -1.748 56.441 58.200 -0.018 0.000 0.983 16 S CB 2.006 65.130 63.200 -0.128 0.000 1.101 16 S HN 0.351 nan 8.310 nan 0.000 0.514 17 P HA -0.198 nan 4.420 nan 0.000 0.225 17 P C 0.691 177.947 177.300 -0.073 0.000 1.138 17 P CA 1.178 64.266 63.100 -0.019 0.000 0.784 17 P CB -0.323 31.384 31.700 0.011 0.000 0.753 18 E N 0.211 120.363 120.200 -0.081 0.000 2.431 18 E HA -0.263 4.087 4.350 0.000 0.000 0.223 18 E C 1.094 177.582 176.600 -0.185 0.000 1.242 18 E CA 0.485 56.827 56.400 -0.096 0.000 1.008 18 E CB -1.511 28.143 29.700 -0.077 0.000 0.986 18 E HN 0.349 nan 8.360 nan 0.000 0.691 19 G N 0.645 109.358 108.800 -0.146 0.000 2.379 19 G HA2 -0.321 3.639 3.960 0.000 0.000 0.297 19 G HA3 -0.321 3.639 3.960 0.000 0.000 0.297 19 G C -0.283 174.726 174.900 0.181 0.000 1.004 19 G CA 1.022 46.109 45.100 -0.021 0.000 0.921 19 G HN 0.674 nan 8.290 nan 0.000 0.511 20 H N -1.651 117.359 119.070 -0.099 0.000 2.616 20 H HA 0.607 5.163 4.556 0.000 0.000 0.353 20 H C 0.099 175.153 175.328 -0.458 0.000 1.170 20 H CA -1.184 54.688 56.048 -0.293 0.000 1.212 20 H CB 1.748 31.183 29.762 -0.544 0.000 1.653 20 H HN 0.105 nan 8.280 nan 0.000 0.537 21 I N 3.452 123.823 120.570 -0.331 0.000 2.555 21 I HA -0.005 4.165 4.170 0.000 0.000 0.275 21 I C 0.045 175.941 176.117 -0.369 0.000 1.082 21 I CA -0.275 60.785 61.300 -0.399 0.000 1.167 21 I CB 0.364 38.139 38.000 -0.375 0.000 1.312 21 I HN 0.566 nan 8.210 nan 0.000 0.493 22 F N 2.063 121.847 119.950 -0.277 0.000 2.087 22 F HA -0.268 4.259 4.527 0.000 0.000 0.299 22 F C 2.532 177.846 175.800 -0.811 0.000 1.100 22 F CA 1.433 59.042 58.000 -0.651 0.000 1.226 22 F CB -0.539 38.043 39.000 -0.697 0.000 0.983 22 F HN 0.477 nan 8.300 nan 0.000 0.479 23 Q N 0.120 119.771 119.800 -0.248 0.000 2.181 23 Q HA -0.138 4.202 4.340 0.000 0.000 0.205 23 Q C 2.586 178.552 176.000 -0.057 0.000 0.980 23 Q CA 1.337 57.079 55.803 -0.101 0.000 0.862 23 Q CB -0.825 27.898 28.738 -0.025 0.000 0.905 23 Q HN 0.348 nan 8.270 nan 0.000 0.429 24 V N 0.507 120.362 119.914 -0.099 0.000 2.379 24 V HA -0.200 3.920 4.120 0.000 0.000 0.245 24 V C 2.098 178.181 176.094 -0.019 0.000 1.044 24 V CA 1.637 63.908 62.300 -0.048 0.000 1.036 24 V CB -0.397 31.380 31.823 -0.078 0.000 0.664 24 V HN 0.319 nan 8.190 nan 0.000 0.453 25 E N -0.689 119.472 120.200 -0.066 0.000 2.077 25 E HA -0.199 4.151 4.350 0.000 0.000 0.193 25 E C 2.203 178.910 176.600 0.178 0.000 0.989 25 E CA 1.431 57.840 56.400 0.016 0.000 0.800 25 E CB -0.149 29.552 29.700 0.002 0.000 0.746 25 E HN 0.640 nan 8.360 nan 0.000 0.452 26 Y N 0.026 120.375 120.300 0.082 0.000 2.333 26 Y HA -0.071 4.479 4.550 0.000 0.000 0.290 26 Y C 2.149 178.072 175.900 0.039 0.000 1.144 26 Y CA 0.603 58.736 58.100 0.055 0.000 1.228 26 Y CB -1.030 37.462 38.460 0.054 0.000 0.985 26 Y HN 0.067 nan 8.280 nan 0.000 0.542 27 A N -0.074 122.858 122.820 0.187 0.000 1.898 27 A HA -0.128 4.192 4.320 0.000 0.000 0.216 27 A C 2.400 180.044 177.584 0.100 0.000 1.181 27 A CA 1.160 53.267 52.037 0.118 0.000 0.620 27 A CB -1.021 18.031 19.000 0.085 0.000 0.819 27 A HN 0.444 nan 8.150 nan 0.000 0.442 28 L N -0.537 120.742 121.223 0.095 0.000 2.083 28 L HA -0.165 4.175 4.340 0.000 0.000 0.209 28 L C 2.545 179.458 176.870 0.073 0.000 1.083 28 L CA 1.147 56.030 54.840 0.072 0.000 0.752 28 L CB -0.331 41.764 42.059 0.060 0.000 0.899 28 L HN 0.357 nan 8.230 nan 0.000 0.433 29 E N -0.052 120.206 120.200 0.097 0.000 2.118 29 E HA -0.221 4.129 4.350 0.000 0.000 0.195 29 E C 2.198 178.827 176.600 0.048 0.000 0.992 29 E CA 1.314 57.755 56.400 0.069 0.000 0.804 29 E CB -0.266 29.475 29.700 0.068 0.000 0.741 29 E HN 0.507 nan 8.360 nan 0.000 0.458 30 A N 0.855 123.711 122.820 0.060 0.000 1.972 30 A HA -0.122 4.198 4.320 0.000 0.000 0.219 30 A C 2.603 180.218 177.584 0.052 0.000 1.169 30 A CA 1.307 53.374 52.037 0.050 0.000 0.635 30 A CB -0.513 18.522 19.000 0.059 0.000 0.810 30 A HN 0.142 nan 8.150 nan 0.000 0.446 31 V N 0.294 120.242 119.914 0.056 0.000 2.307 31 V HA -0.264 3.856 4.120 0.000 0.000 0.245 31 V C 2.376 178.487 176.094 0.028 0.000 1.045 31 V CA 2.254 64.585 62.300 0.052 0.000 1.024 31 V CB -0.684 31.167 31.823 0.047 0.000 0.651 31 V HN 0.552 nan 8.190 nan 0.000 0.449 32 K N -0.035 120.378 120.400 0.022 0.000 2.160 32 K HA -0.234 4.086 4.320 0.000 0.000 0.206 32 K C 2.296 178.897 176.600 0.002 0.000 1.047 32 K CA 1.554 57.846 56.287 0.008 0.000 0.930 32 K CB -0.258 32.249 32.500 0.012 0.000 0.720 32 K HN 0.309 nan 8.250 nan 0.000 0.450 33 R N 1.255 121.761 120.500 0.009 0.000 2.275 33 R HA -0.009 4.331 4.340 0.000 0.000 0.199 33 R C 0.648 176.950 176.300 0.004 0.000 0.989 33 R CA 0.188 56.290 56.100 0.004 0.000 1.016 33 R CB 0.061 30.364 30.300 0.006 0.000 0.918 33 R HN 0.111 nan 8.270 nan 0.000 0.473 34 G N 0.486 109.293 108.800 0.011 0.000 2.539 34 G HA2 0.080 4.040 3.960 0.000 0.000 0.258 34 G HA3 0.080 4.040 3.960 0.000 0.000 0.258 34 G C -0.208 174.673 174.900 -0.031 0.000 1.202 34 G CA -0.168 44.937 45.100 0.007 0.000 0.851 34 G HN 0.330 nan 8.290 nan 0.000 0.556 35 T N -1.970 112.551 114.554 -0.055 0.000 2.906 35 T HA 0.088 4.438 4.350 0.000 0.000 0.320 35 T C 0.775 175.413 174.700 -0.103 0.000 1.088 35 T CA -0.464 61.588 62.100 -0.080 0.000 1.120 35 T CB 0.503 69.311 68.868 -0.101 0.000 1.000 35 T HN 0.658 nan 8.240 nan 0.000 0.550 36 C N 2.648 121.890 119.300 -0.096 0.000 2.652 36 C HA 0.671 5.131 4.460 0.000 0.000 0.412 36 C C 0.598 175.511 174.990 -0.129 0.000 1.294 36 C CA 0.300 59.257 59.018 -0.101 0.000 2.127 36 C CB -1.426 26.263 27.740 -0.086 0.000 2.691 36 C HN 1.208 nan 8.230 nan 0.000 0.615 37 A N 4.427 127.169 122.820 -0.129 0.000 2.486 37 A HA 0.783 5.103 4.320 0.000 0.000 0.300 37 A C -0.995 176.516 177.584 -0.122 0.000 1.048 37 A CA -0.400 51.553 52.037 -0.140 0.000 0.696 37 A CB 1.588 20.488 19.000 -0.167 0.000 1.278 37 A HN 1.682 nan 8.150 nan 0.000 0.405 38 V N 0.600 120.449 119.914 -0.109 0.000 3.087 38 V HA 0.938 5.058 4.120 0.000 0.000 0.306 38 V C -0.312 175.732 176.094 -0.083 0.000 1.187 38 V CA 0.441 62.682 62.300 -0.098 0.000 0.999 38 V CB 2.373 34.154 31.823 -0.069 0.000 1.049 38 V HN 1.889 nan 8.190 nan 0.000 0.431 39 G N 3.416 112.165 108.800 -0.084 0.000 2.740 39 G HA2 0.675 4.635 3.960 0.000 0.000 0.296 39 G HA3 0.675 4.635 3.960 0.000 0.000 0.296 39 G C -1.327 173.545 174.900 -0.048 0.000 1.439 39 G CA 0.018 45.081 45.100 -0.061 0.000 1.066 39 G HN 1.608 nan 8.290 nan 0.000 0.527 40 V N -0.368 119.543 119.914 -0.004 0.000 2.709 40 V HA 0.840 4.960 4.120 0.000 0.000 0.308 40 V C -0.519 175.622 176.094 0.080 0.000 1.062 40 V CA -1.382 60.942 62.300 0.040 0.000 0.901 40 V CB 1.765 33.672 31.823 0.141 0.000 1.003 40 V HN 0.903 nan 8.190 nan 0.000 0.425 41 K N 3.436 123.900 120.400 0.108 0.000 2.235 41 K HA 0.792 5.112 4.320 0.000 0.000 0.266 41 K C 0.314 177.039 176.600 0.208 0.000 0.980 41 K CA -0.201 56.153 56.287 0.111 0.000 0.849 41 K CB 1.942 34.461 32.500 0.032 0.000 1.098 41 K HN 0.960 nan 8.250 nan 0.000 0.445 42 G N 1.597 110.492 108.800 0.158 0.000 2.504 42 G HA2 0.017 3.977 3.960 0.000 0.000 0.257 42 G HA3 0.017 3.977 3.960 0.000 0.000 0.257 42 G C 0.163 175.140 174.900 0.130 0.000 1.451 42 G CA -0.590 44.590 45.100 0.134 0.000 1.059 42 G HN 0.728 nan 8.290 nan 0.000 0.550 43 K N 0.012 120.473 120.400 0.101 0.000 2.426 43 K HA 0.022 4.342 4.320 0.000 0.000 0.193 43 K C 0.442 177.124 176.600 0.136 0.000 1.028 43 K CA 0.791 57.138 56.287 0.099 0.000 1.047 43 K CB -0.005 32.529 32.500 0.057 0.000 0.821 43 K HN 0.599 nan 8.250 nan 0.000 0.513 44 N N -0.062 118.738 118.700 0.166 0.000 2.361 44 N HA 0.042 4.782 4.740 0.000 0.000 0.253 44 N C -0.626 175.058 175.510 0.290 0.000 1.413 44 N CA -0.243 52.918 53.050 0.184 0.000 0.821 44 N CB -0.640 37.888 38.487 0.069 0.000 1.380 44 N HN 0.204 nan 8.380 nan 0.000 0.493 45 C N -1.983 117.559 119.300 0.402 0.000 3.176 45 C HA 0.778 5.238 4.460 0.000 0.000 0.343 45 C C -1.551 173.568 174.990 0.216 0.000 1.332 45 C CA -0.672 58.599 59.018 0.421 0.000 1.200 45 C CB 1.185 29.063 27.740 0.231 0.000 1.440 45 C HN -0.037 nan 8.230 nan 0.000 0.458 46 V N 0.980 120.972 119.914 0.131 0.000 2.789 46 V HA 0.859 4.979 4.120 0.000 0.000 0.311 46 V C -0.429 175.688 176.094 0.038 0.000 1.073 46 V CA -0.480 61.834 62.300 0.024 0.000 0.921 46 V CB 1.638 33.404 31.823 -0.096 0.000 1.009 46 V HN 0.993 nan 8.190 nan 0.000 0.426 47 V N 4.433 124.360 119.914 0.022 0.000 2.735 47 V HA 0.587 4.707 4.120 0.000 0.000 0.310 47 V C -0.608 175.475 176.094 -0.018 0.000 1.061 47 V CA -0.594 61.709 62.300 0.004 0.000 0.913 47 V CB 2.041 33.864 31.823 -0.001 0.000 1.005 47 V HN 0.660 nan 8.190 nan 0.000 0.428 48 L N 3.221 124.425 121.223 -0.032 0.000 2.362 48 L HA 0.876 5.216 4.340 0.000 0.000 0.275 48 L C 0.350 177.182 176.870 -0.063 0.000 0.998 48 L CA -0.353 54.458 54.840 -0.048 0.000 0.820 48 L CB 2.090 44.122 42.059 -0.045 0.000 1.270 48 L HN 0.825 nan 8.230 nan 0.000 0.415 49 G N 1.649 110.404 108.800 -0.074 0.000 2.542 49 G HA2 0.664 4.624 3.960 0.000 0.000 0.311 49 G HA3 0.664 4.624 3.960 0.000 0.000 0.311 49 G C -1.376 173.464 174.900 -0.101 0.000 1.298 49 G CA -0.284 44.765 45.100 -0.085 0.000 0.973 49 G HN 0.625 nan 8.290 nan 0.000 0.487 50 C N 0.731 119.967 119.300 -0.107 0.000 2.888 50 C HA 0.665 5.125 4.460 0.000 0.000 0.308 50 C C 0.024 174.948 174.990 -0.110 0.000 1.213 50 C CA -1.002 57.939 59.018 -0.129 0.000 1.461 50 C CB 1.534 29.175 27.740 -0.164 0.000 1.934 50 C HN 0.979 nan 8.230 nan 0.000 0.474 51 E N 1.325 121.459 120.200 -0.110 0.000 2.250 51 E HA 0.675 5.025 4.350 0.000 0.000 0.269 51 E C -0.930 175.618 176.600 -0.087 0.000 1.018 51 E CA -0.670 55.677 56.400 -0.089 0.000 0.873 51 E CB 0.989 30.640 29.700 -0.081 0.000 1.134 51 E HN 0.580 nan 8.360 nan 0.000 0.403 52 R N 1.866 122.326 120.500 -0.066 0.000 2.360 52 R HA 0.324 4.664 4.340 0.000 0.000 0.318 52 R C 0.006 176.279 176.300 -0.044 0.000 0.950 52 R CA -0.830 55.236 56.100 -0.056 0.000 0.837 52 R CB 1.593 31.866 30.300 -0.045 0.000 1.165 52 R HN 0.452 nan 8.270 nan 0.000 0.458 53 R N 0.644 121.119 120.500 -0.041 0.000 2.873 53 R HA -0.033 4.307 4.340 0.000 0.000 0.267 53 R C 0.065 176.350 176.300 -0.024 0.000 1.009 53 R CA 0.713 56.794 56.100 -0.031 0.000 1.152 53 R CB 0.470 30.755 30.300 -0.024 0.000 1.047 53 R HN 0.560 nan 8.270 nan 0.000 0.470 54 S N -0.672 115.016 115.700 -0.021 0.000 2.900 54 S HA 0.033 4.503 4.470 0.000 0.000 0.253 54 S C 0.934 175.526 174.600 -0.013 0.000 1.029 54 S CA -0.288 57.901 58.200 -0.017 0.000 1.096 54 S CB 0.871 64.060 63.200 -0.018 0.000 1.067 54 S HN 0.673 nan 8.310 nan 0.000 0.610 55 T N 2.416 116.963 114.554 -0.012 0.000 2.802 55 T HA -0.028 4.322 4.350 0.000 0.000 0.269 55 T C 0.244 174.939 174.700 -0.008 0.000 1.062 55 T CA 1.201 63.295 62.100 -0.010 0.000 1.133 55 T CB -0.047 68.816 68.868 -0.009 0.000 0.852 55 T HN 0.152 nan 8.240 nan 0.000 0.485 56 L N 0.587 121.805 121.223 -0.008 0.000 2.482 56 L HA 0.536 4.876 4.340 0.000 0.000 0.263 56 L C -0.709 176.157 176.870 -0.007 0.000 0.957 56 L CA -0.767 54.069 54.840 -0.006 0.000 0.836 56 L CB 2.255 44.312 42.059 -0.004 0.000 1.324 56 L HN -0.157 nan 8.230 nan 0.000 0.406 57 K N 4.246 124.643 120.400 -0.006 0.000 2.668 57 K HA 0.529 4.849 4.320 0.000 0.000 0.246 57 K C -1.008 175.589 176.600 -0.005 0.000 0.976 57 K CA -0.304 55.980 56.287 -0.006 0.000 0.902 57 K CB 1.397 33.893 32.500 -0.008 0.000 1.172 57 K HN 0.492 nan 8.250 nan 0.000 0.452 58 L N 3.167 124.388 121.223 -0.004 0.000 4.778 58 L HA 0.038 4.378 4.340 0.000 0.000 0.495 58 L C -0.733 176.136 176.870 -0.001 0.000 0.940 58 L CA 0.344 55.182 54.840 -0.002 0.000 1.887 58 L CB -0.354 41.703 42.059 -0.002 0.000 1.554 58 L HN 0.602 nan 8.230 nan 0.000 0.553 59 Q N -0.743 119.056 119.800 -0.002 0.000 2.414 59 Q HA 0.425 4.765 4.340 0.000 0.000 0.206 59 Q C -0.381 175.619 176.000 0.000 0.000 1.058 59 Q CA -0.365 55.438 55.803 -0.000 0.000 1.025 59 Q CB 0.756 29.494 28.738 -0.001 0.000 1.196 59 Q HN 0.149 nan 8.270 nan 0.000 0.586 60 D N 0.680 121.081 120.400 0.002 0.000 2.462 60 D HA 0.075 4.715 4.640 0.000 0.000 0.249 60 D C -0.461 175.840 176.300 0.003 0.000 1.117 60 D CA -0.513 53.488 54.000 0.002 0.000 0.900 60 D CB 0.656 41.458 40.800 0.003 0.000 1.039 60 D HN 0.580 nan 8.370 nan 0.000 0.516 61 T N 2.228 116.783 114.554 0.001 0.000 4.287 61 T HA -0.043 4.307 4.350 0.000 0.000 0.253 61 T C 2.187 176.889 174.700 0.003 0.000 0.904 61 T CA -0.057 62.043 62.100 0.001 0.000 1.004 61 T CB -1.427 67.439 68.868 -0.002 0.000 1.271 61 T HN 0.630 nan 8.240 nan 0.000 0.681 62 I N -1.533 119.041 120.570 0.008 0.000 2.482 62 I HA -0.287 3.883 4.170 0.000 0.000 0.253 62 I C 0.729 176.853 176.117 0.012 0.000 0.964 62 I CA 1.253 62.559 61.300 0.010 0.000 1.343 62 I CB -2.333 35.672 38.000 0.009 0.000 1.017 62 I HN 0.220 nan 8.210 nan 0.000 0.446 63 T N 5.489 120.049 114.554 0.011 0.000 2.831 63 T HA 0.136 4.486 4.350 0.000 0.000 0.291 63 T C -1.804 172.906 174.700 0.018 0.000 0.981 63 T CA -0.496 61.612 62.100 0.014 0.000 1.174 63 T CB -0.048 68.826 68.868 0.010 0.000 0.929 63 T HN 0.418 nan 8.240 nan 0.000 0.532 64 P HA 0.040 nan 4.420 nan 0.000 0.261 64 P C 0.269 177.591 177.300 0.037 0.000 1.183 64 P CA -0.160 62.962 63.100 0.037 0.000 0.761 64 P CB 0.451 32.181 31.700 0.050 0.000 0.785 65 S N 2.779 118.496 115.700 0.028 0.000 2.633 65 S HA 0.169 4.639 4.470 0.000 0.000 0.257 65 S C 1.140 175.751 174.600 0.018 0.000 1.265 65 S CA -0.117 58.089 58.200 0.010 0.000 0.980 65 S CB 0.862 64.063 63.200 0.002 0.000 1.017 65 S HN 0.308 nan 8.310 nan 0.000 0.577 66 K N -0.707 119.671 120.400 -0.037 0.000 2.334 66 K HA 0.366 4.686 4.320 0.000 0.000 0.195 66 K C -0.376 176.193 176.600 -0.052 0.000 1.045 66 K CA 0.183 56.406 56.287 -0.105 0.000 1.004 66 K CB 0.094 32.441 32.500 -0.255 0.000 0.837 66 K HN 0.485 nan 8.250 nan 0.000 0.510 67 V N 1.738 121.637 119.914 -0.025 0.000 2.364 67 V HA 0.290 4.410 4.120 0.000 0.000 0.272 67 V C -0.482 175.630 176.094 0.029 0.000 1.036 67 V CA -0.576 61.722 62.300 -0.002 0.000 0.880 67 V CB 1.272 33.084 31.823 -0.019 0.000 0.991 67 V HN 0.055 nan 8.190 nan 0.000 0.460 68 S N 4.665 120.396 115.700 0.052 0.000 2.509 68 S HA 0.526 4.996 4.470 0.000 0.000 0.297 68 S C -0.330 174.284 174.600 0.024 0.000 1.118 68 S CA -0.947 57.280 58.200 0.045 0.000 1.074 68 S CB 1.455 64.692 63.200 0.063 0.000 1.038 68 S HN 0.643 nan 8.310 nan 0.000 0.498 69 K N 2.249 122.660 120.400 0.018 0.000 2.227 69 K HA 0.342 4.662 4.320 0.000 0.000 0.280 69 K C 0.299 176.901 176.600 0.003 0.000 1.041 69 K CA -0.564 55.729 56.287 0.009 0.000 0.905 69 K CB 0.686 33.197 32.500 0.019 0.000 1.068 69 K HN 0.398 nan 8.250 nan 0.000 0.470 70 I N 0.752 121.312 120.570 -0.017 0.000 2.628 70 I HA 0.018 4.188 4.170 0.000 0.000 0.255 70 I C 0.770 176.883 176.117 -0.007 0.000 1.119 70 I CA 1.125 62.413 61.300 -0.020 0.000 1.448 70 I CB -0.439 37.535 38.000 -0.043 0.000 1.133 70 I HN 0.673 nan 8.210 nan 0.000 0.438 71 D N -1.012 119.379 120.400 -0.015 0.000 2.798 71 D HA 0.190 4.830 4.640 0.000 0.000 0.308 71 D C 0.883 177.236 176.300 0.088 0.000 1.187 71 D CA 0.287 54.323 54.000 0.059 0.000 1.033 71 D CB 1.512 42.396 40.800 0.140 0.000 1.445 71 D HN -0.074 nan 8.370 nan 0.000 0.550 72 S N -0.667 115.148 115.700 0.191 0.000 2.481 72 S HA -0.134 4.336 4.470 0.000 0.000 0.231 72 S C 1.243 175.975 174.600 0.219 0.000 0.996 72 S CA 1.028 59.328 58.200 0.167 0.000 0.942 72 S CB -0.472 62.809 63.200 0.135 0.000 0.768 72 S HN 0.603 nan 8.310 nan 0.000 0.520 73 H N -0.304 118.803 119.070 0.061 0.000 2.784 73 H HA 0.582 5.138 4.556 0.000 0.000 0.273 73 H C -0.392 174.992 175.328 0.093 0.000 1.112 73 H CA -0.476 55.630 56.048 0.096 0.000 1.162 73 H CB -0.386 29.439 29.762 0.105 0.000 1.586 73 H HN 0.287 nan 8.280 nan 0.000 0.548 74 V N 1.479 121.207 119.914 -0.310 0.000 2.851 74 V HA 0.487 4.607 4.120 0.000 0.000 0.307 74 V C -0.077 175.947 176.094 -0.117 0.000 1.129 74 V CA -0.897 61.243 62.300 -0.266 0.000 0.932 74 V CB 2.017 33.589 31.823 -0.419 0.000 1.024 74 V HN 0.243 nan 8.190 nan 0.000 0.426 75 V N 2.073 121.948 119.914 -0.065 0.000 3.074 75 V HA 0.892 5.012 4.120 0.000 0.000 0.314 75 V C -0.978 175.106 176.094 -0.017 0.000 1.117 75 V CA -1.007 61.277 62.300 -0.027 0.000 1.014 75 V CB 2.223 34.041 31.823 -0.008 0.000 1.057 75 V HN 0.930 nan 8.190 nan 0.000 0.438 76 L N 2.396 123.622 121.223 0.005 0.000 2.464 76 L HA 0.874 5.214 4.340 0.000 0.000 0.266 76 L C -0.279 176.630 176.870 0.065 0.000 0.965 76 L CA -0.013 54.842 54.840 0.024 0.000 0.833 76 L CB 2.156 44.224 42.059 0.015 0.000 1.296 76 L HN 1.145 nan 8.230 nan 0.000 0.405 77 S N 2.882 118.616 115.700 0.057 0.000 2.677 77 S HA 0.896 5.366 4.470 0.000 0.000 0.304 77 S C -0.702 173.967 174.600 0.114 0.000 1.108 77 S CA -0.603 57.621 58.200 0.040 0.000 0.944 77 S CB 2.007 65.168 63.200 -0.065 0.000 1.127 77 S HN 0.739 nan 8.310 nan 0.000 0.511 78 F N -2.014 117.906 119.950 -0.050 0.000 2.779 78 F HA 0.862 5.389 4.527 0.000 0.000 0.316 78 F C -1.226 174.547 175.800 -0.045 0.000 1.164 78 F CA -0.879 57.090 58.000 -0.052 0.000 0.924 78 F CB 1.234 40.204 39.000 -0.051 0.000 1.348 78 F HN 0.554 nan 8.300 nan 0.000 0.467 79 S N 0.546 116.327 115.700 0.135 0.000 2.614 79 S HA 0.867 5.337 4.470 0.000 0.000 0.288 79 S C -0.185 174.557 174.600 0.236 0.000 1.137 79 S CA -0.078 58.151 58.200 0.049 0.000 0.992 79 S CB 1.143 64.329 63.200 -0.025 0.000 1.026 79 S HN 1.681 nan 8.310 nan 0.000 0.486 80 G N 1.885 110.832 108.800 0.244 0.000 2.260 80 G HA2 0.055 4.015 3.960 0.000 0.000 0.250 80 G HA3 0.055 4.015 3.960 0.000 0.000 0.250 80 G C -1.659 173.377 174.900 0.228 0.000 1.340 80 G CA -1.144 44.076 45.100 0.200 0.000 1.056 80 G HN 0.682 nan 8.290 nan 0.000 0.471 81 L N 1.501 122.802 121.223 0.131 0.000 2.462 81 L HA 0.177 4.517 4.340 0.000 0.000 0.272 81 L C 1.649 178.551 176.870 0.054 0.000 1.166 81 L CA -0.020 54.870 54.840 0.085 0.000 0.880 81 L CB 0.286 42.367 42.059 0.036 0.000 1.142 81 L HN 0.681 nan 8.230 nan 0.000 0.473 82 N N 2.365 121.125 118.700 0.100 0.000 2.135 82 N HA -0.138 4.602 4.740 0.000 0.000 0.186 82 N C 1.889 177.359 175.510 -0.067 0.000 1.027 82 N CA 1.035 54.126 53.050 0.068 0.000 0.849 82 N CB 0.034 38.615 38.487 0.155 0.000 1.002 82 N HN 0.837 nan 8.380 nan 0.000 0.425 83 A N 1.684 124.490 122.820 -0.023 0.000 1.917 83 A HA -0.229 4.091 4.320 0.000 0.000 0.219 83 A C 1.654 179.206 177.584 -0.054 0.000 1.182 83 A CA 1.886 53.904 52.037 -0.031 0.000 0.633 83 A CB -0.498 18.493 19.000 -0.014 0.000 0.819 83 A HN 0.167 nan 8.150 nan 0.000 0.448 84 D N -0.048 120.320 120.400 -0.053 0.000 2.097 84 D HA -0.133 4.507 4.640 0.000 0.000 0.195 84 D C 2.509 178.761 176.300 -0.081 0.000 0.989 84 D CA 1.933 55.938 54.000 0.009 0.000 0.827 84 D CB -0.482 40.362 40.800 0.073 0.000 0.966 84 D HN 0.589 nan 8.370 nan 0.000 0.456 85 S N 0.500 115.985 115.700 -0.358 0.000 2.402 85 S HA -0.203 4.267 4.470 0.000 0.000 0.233 85 S C 1.920 176.296 174.600 -0.374 0.000 1.030 85 S CA 0.758 58.577 58.200 -0.635 0.000 1.003 85 S CB -0.302 61.880 63.200 -1.696 0.000 0.813 85 S HN 0.181 nan 8.310 nan 0.000 0.477 86 R N 0.416 120.777 120.500 -0.232 0.000 2.083 86 R HA -0.018 4.322 4.340 0.000 0.000 0.237 86 R C 2.169 178.423 176.300 -0.076 0.000 1.137 86 R CA 1.679 57.710 56.100 -0.115 0.000 0.951 86 R CB -0.727 29.538 30.300 -0.057 0.000 0.851 86 R HN 0.412 nan 8.270 nan 0.000 0.434 87 I N 1.048 121.597 120.570 -0.036 0.000 2.208 87 I HA -0.262 3.908 4.170 0.000 0.000 0.245 87 I C 2.296 178.377 176.117 -0.060 0.000 1.097 87 I CA 1.354 62.665 61.300 0.018 0.000 1.363 87 I CB -0.466 37.618 38.000 0.141 0.000 1.051 87 I HN 0.138 nan 8.210 nan 0.000 0.413 88 L N -0.783 120.318 121.223 -0.204 0.000 2.056 88 L HA -0.182 4.158 4.340 0.000 0.000 0.207 88 L C 2.483 179.250 176.870 -0.171 0.000 1.078 88 L CA 1.227 55.865 54.840 -0.336 0.000 0.749 88 L CB -0.450 41.287 42.059 -0.537 0.000 0.901 88 L HN 0.152 nan 8.230 nan 0.000 0.433 89 I N 0.006 120.491 120.570 -0.142 0.000 2.286 89 I HA -0.288 3.882 4.170 0.000 0.000 0.248 89 I C 2.573 178.673 176.117 -0.028 0.000 1.115 89 I CA 1.186 62.442 61.300 -0.072 0.000 1.392 89 I CB -0.143 37.822 38.000 -0.059 0.000 1.065 89 I HN 0.248 nan 8.210 nan 0.000 0.418 90 E N 1.410 121.597 120.200 -0.022 0.000 2.017 90 E HA -0.232 4.118 4.350 0.000 0.000 0.193 90 E C 2.087 178.706 176.600 0.032 0.000 0.997 90 E CA 1.729 58.133 56.400 0.007 0.000 0.804 90 E CB -0.141 29.567 29.700 0.014 0.000 0.757 90 E HN 0.260 nan 8.360 nan 0.000 0.448 91 K N 0.043 120.475 120.400 0.053 0.000 2.089 91 K HA -0.201 4.119 4.320 0.000 0.000 0.210 91 K C 2.185 178.893 176.600 0.180 0.000 1.048 91 K CA 1.353 57.724 56.287 0.141 0.000 0.926 91 K CB -0.345 32.257 32.500 0.169 0.000 0.714 91 K HN 0.243 nan 8.250 nan 0.000 0.448 92 A N 1.642 124.547 122.820 0.142 0.000 1.877 92 A HA -0.172 4.148 4.320 0.000 0.000 0.216 92 A C 2.103 179.685 177.584 -0.003 0.000 1.186 92 A CA 1.336 53.432 52.037 0.100 0.000 0.620 92 A CB -0.403 18.630 19.000 0.055 0.000 0.822 92 A HN 0.228 nan 8.150 nan 0.000 0.443 93 R N -0.714 119.788 120.500 0.004 0.000 2.096 93 R HA -0.077 4.263 4.340 0.000 0.000 0.235 93 R C 2.021 178.314 176.300 -0.011 0.000 1.127 93 R CA 1.393 57.492 56.100 -0.003 0.000 0.968 93 R CB -0.540 29.763 30.300 0.006 0.000 0.861 93 R HN 0.397 nan 8.270 nan 0.000 0.440 94 V N 1.028 120.936 119.914 -0.010 0.000 2.307 94 V HA -0.231 3.889 4.120 0.000 0.000 0.245 94 V C 2.264 178.322 176.094 -0.060 0.000 1.045 94 V CA 2.063 64.354 62.300 -0.016 0.000 1.024 94 V CB -0.437 31.391 31.823 0.008 0.000 0.651 94 V HN 0.281 nan 8.190 nan 0.000 0.449 95 E N 0.895 121.003 120.200 -0.153 0.000 2.160 95 E HA -0.198 4.152 4.350 0.000 0.000 0.195 95 E C 2.042 178.572 176.600 -0.117 0.000 0.991 95 E CA 1.689 57.922 56.400 -0.278 0.000 0.810 95 E CB -0.472 28.714 29.700 -0.856 0.000 0.742 95 E HN 0.518 nan 8.360 nan 0.000 0.466 96 A N 0.460 123.236 122.820 -0.074 0.000 1.883 96 A HA -0.227 4.093 4.320 0.000 0.000 0.217 96 A C 2.167 179.767 177.584 0.026 0.000 1.186 96 A CA 1.743 53.775 52.037 -0.009 0.000 0.624 96 A CB -0.596 18.407 19.000 0.005 0.000 0.822 96 A HN 0.267 nan 8.150 nan 0.000 0.444 97 Q N -0.385 119.422 119.800 0.011 0.000 2.119 97 Q HA -0.119 4.221 4.340 0.000 0.000 0.201 97 Q C 2.464 178.469 176.000 0.009 0.000 0.972 97 Q CA 1.606 57.418 55.803 0.015 0.000 0.847 97 Q CB -0.815 27.928 28.738 0.008 0.000 0.903 97 Q HN 0.657 nan 8.270 nan 0.000 0.433 98 S N 0.130 115.829 115.700 -0.003 0.000 2.356 98 S HA -0.204 4.266 4.470 0.000 0.000 0.223 98 S C 1.919 176.511 174.600 -0.014 0.000 1.032 98 S CA 1.210 59.403 58.200 -0.013 0.000 1.005 98 S CB -0.288 62.899 63.200 -0.023 0.000 0.867 98 S HN 0.487 nan 8.310 nan 0.000 0.449 99 H N 1.113 120.122 119.070 -0.100 0.000 2.387 99 H HA 0.013 4.569 4.556 0.000 0.000 0.299 99 H C 2.284 177.541 175.328 -0.118 0.000 1.090 99 H CA 1.728 57.687 56.048 -0.148 0.000 1.332 99 H CB -0.074 29.544 29.762 -0.239 0.000 1.386 99 H HN 0.412 nan 8.280 nan 0.000 0.516 100 R N -0.374 120.163 120.500 0.060 0.000 2.075 100 R HA -0.109 4.231 4.340 0.000 0.000 0.232 100 R C 2.537 178.807 176.300 -0.049 0.000 1.126 100 R CA 1.111 57.222 56.100 0.019 0.000 0.963 100 R CB -0.241 30.077 30.300 0.030 0.000 0.858 100 R HN 0.163 nan 8.270 nan 0.000 0.435 101 L N 0.640 121.836 121.223 -0.046 0.000 2.046 101 L HA -0.165 4.175 4.340 0.000 0.000 0.208 101 L C 2.320 179.141 176.870 -0.081 0.000 1.077 101 L CA 2.212 57.020 54.840 -0.052 0.000 0.747 101 L CB -0.595 41.442 42.059 -0.035 0.000 0.896 101 L HN 0.360 nan 8.230 nan 0.000 0.432 102 T N -4.636 109.844 114.554 -0.124 0.000 2.976 102 T HA 0.006 4.356 4.350 0.000 0.000 0.257 102 T C 1.572 176.157 174.700 -0.191 0.000 1.051 102 T CA 0.405 62.419 62.100 -0.142 0.000 1.141 102 T CB -0.204 68.579 68.868 -0.142 0.000 0.881 102 T HN 0.090 nan 8.240 nan 0.000 0.461 103 L N 0.863 121.899 121.223 -0.312 0.000 2.607 103 L HA 0.373 4.713 4.340 0.000 0.000 0.228 103 L C 0.698 177.461 176.870 -0.179 0.000 1.123 103 L CA 0.685 55.338 54.840 -0.311 0.000 0.890 103 L CB -1.431 40.272 42.059 -0.592 0.000 1.103 103 L HN 0.481 nan 8.230 nan 0.000 0.468 104 E N 1.366 121.485 120.200 -0.135 0.000 2.252 104 E HA -0.235 4.115 4.350 0.000 0.000 0.218 104 E C -0.467 176.102 176.600 -0.052 0.000 1.253 104 E CA 0.543 56.899 56.400 -0.074 0.000 0.705 104 E CB -0.746 28.919 29.700 -0.059 0.000 1.172 104 E HN 0.325 nan 8.360 nan 0.000 0.369 105 D N -0.890 119.491 120.400 -0.031 0.000 2.687 105 D HA 0.132 4.772 4.640 0.000 0.000 0.213 105 D C -2.773 173.595 176.300 0.112 0.000 1.218 105 D CA -1.139 52.870 54.000 0.016 0.000 0.768 105 D CB 1.409 42.222 40.800 0.021 0.000 1.855 105 D HN -0.204 nan 8.370 nan 0.000 0.508 106 P HA 0.137 nan 4.420 nan 0.000 0.272 106 P C 0.252 177.543 177.300 -0.015 0.000 1.230 106 P CA -0.536 62.582 63.100 0.031 0.000 0.788 106 P CB 0.522 32.125 31.700 -0.161 0.000 0.949 107 V N -0.599 119.239 119.914 -0.127 0.000 2.999 107 V HA 0.250 4.370 4.120 0.000 0.000 0.307 107 V C 0.712 176.813 176.094 0.012 0.000 1.084 107 V CA -0.107 61.966 62.300 -0.379 0.000 1.155 107 V CB -0.606 31.051 31.823 -0.276 0.000 0.975 107 V HN 0.766 nan 8.190 nan 0.000 0.490 108 T N 0.800 115.340 114.554 -0.023 0.000 2.899 108 T HA 0.420 4.770 4.350 0.000 0.000 0.284 108 T C 1.024 175.771 174.700 0.079 0.000 1.004 108 T CA -0.084 62.072 62.100 0.093 0.000 1.043 108 T CB 1.441 70.365 68.868 0.094 0.000 1.013 108 T HN 0.580 nan 8.240 nan 0.000 0.518 109 V N 1.077 121.040 119.914 0.083 0.000 2.392 109 V HA -0.124 3.996 4.120 0.000 0.000 0.249 109 V C 2.911 178.958 176.094 -0.078 0.000 1.059 109 V CA 2.026 64.346 62.300 0.034 0.000 1.051 109 V CB -0.950 30.942 31.823 0.116 0.000 0.658 109 V HN 0.994 nan 8.190 nan 0.000 0.455 110 E N -0.268 119.880 120.200 -0.088 0.000 2.077 110 E HA -0.252 4.098 4.350 0.000 0.000 0.193 110 E C 2.159 178.617 176.600 -0.237 0.000 0.989 110 E CA 1.692 57.878 56.400 -0.357 0.000 0.800 110 E CB -0.251 29.397 29.700 -0.087 0.000 0.746 110 E HN 0.715 nan 8.360 nan 0.000 0.452 111 Y N 1.180 121.379 120.300 -0.168 0.000 2.114 111 Y HA -0.213 4.337 4.550 0.000 0.000 0.284 111 Y C 2.354 178.157 175.900 -0.162 0.000 1.143 111 Y CA 1.587 59.599 58.100 -0.147 0.000 1.135 111 Y CB -0.419 37.946 38.460 -0.158 0.000 0.980 111 Y HN 0.053 nan 8.280 nan 0.000 0.499 112 L N -0.158 121.068 121.223 0.005 0.000 2.042 112 L HA -0.230 4.110 4.340 0.000 0.000 0.210 112 L C 1.970 178.734 176.870 -0.175 0.000 1.076 112 L CA 2.628 57.445 54.840 -0.038 0.000 0.749 112 L CB -1.299 40.745 42.059 -0.024 0.000 0.893 112 L HN 0.367 nan 8.230 nan 0.000 0.432 113 T N -0.434 113.947 114.554 -0.289 0.000 2.708 113 T HA -0.232 4.118 4.350 0.000 0.000 0.266 113 T C 1.912 176.217 174.700 -0.658 0.000 1.037 113 T CA 1.692 63.547 62.100 -0.408 0.000 1.146 113 T CB -0.190 68.377 68.868 -0.500 0.000 0.865 113 T HN 0.324 nan 8.240 nan 0.000 0.435 114 R N -0.358 119.673 120.500 -0.781 0.000 2.105 114 R HA -0.156 4.184 4.340 0.000 0.000 0.239 114 R C 2.250 178.209 176.300 -0.568 0.000 1.135 114 R CA 1.378 56.956 56.100 -0.869 0.000 0.967 114 R CB -0.495 29.472 30.300 -0.554 0.000 0.861 114 R HN 0.488 nan 8.270 nan 0.000 0.442 115 Y N 0.394 120.335 120.300 -0.598 0.000 2.089 115 Y HA -0.205 4.345 4.550 0.000 0.000 0.282 115 Y C 1.985 177.693 175.900 -0.320 0.000 1.139 115 Y CA 1.890 59.731 58.100 -0.433 0.000 1.123 115 Y CB -0.604 37.629 38.460 -0.378 0.000 0.980 115 Y HN -0.127 nan 8.280 nan 0.000 0.493 116 V N 0.914 120.594 119.914 -0.390 0.000 2.324 116 V HA -0.377 3.743 4.120 0.000 0.000 0.250 116 V C 2.729 178.553 176.094 -0.450 0.000 1.060 116 V CA 1.994 64.028 62.300 -0.443 0.000 1.042 116 V CB -1.808 29.854 31.823 -0.270 0.000 0.650 116 V HN 0.600 nan 8.190 nan 0.000 0.450 117 A N 0.556 123.126 122.820 -0.417 0.000 1.908 117 A HA -0.146 4.174 4.320 0.000 0.000 0.218 117 A C 2.446 179.878 177.584 -0.253 0.000 1.181 117 A CA 2.147 53.995 52.037 -0.315 0.000 0.627 117 A CB -1.315 17.437 19.000 -0.414 0.000 0.818 117 A HN 0.547 nan 8.150 nan 0.000 0.445 118 G N -0.596 108.016 108.800 -0.313 0.000 2.421 118 G HA2 -0.136 3.824 3.960 0.000 0.000 0.216 118 G HA3 -0.136 3.824 3.960 0.000 0.000 0.216 118 G C 1.518 176.300 174.900 -0.197 0.000 1.171 118 G CA 1.263 46.229 45.100 -0.223 0.000 0.775 118 G HN 0.338 nan 8.290 nan 0.000 0.543 119 V N 0.515 120.218 119.914 -0.352 0.000 2.332 119 V HA -0.281 3.839 4.120 0.000 0.000 0.248 119 V C 2.907 178.984 176.094 -0.028 0.000 1.055 119 V CA 2.332 64.497 62.300 -0.224 0.000 1.038 119 V CB -0.624 30.922 31.823 -0.463 0.000 0.651 119 V HN 0.441 nan 8.190 nan 0.000 0.450 120 Q N -0.832 118.863 119.800 -0.174 0.000 2.046 120 Q HA -0.243 4.097 4.340 0.000 0.000 0.200 120 Q C 2.486 178.559 176.000 0.122 0.000 0.975 120 Q CA 1.612 57.405 55.803 -0.016 0.000 0.836 120 Q CB -0.315 28.351 28.738 -0.120 0.000 0.896 120 Q HN 0.541 nan 8.270 nan 0.000 0.428 121 Q N 1.301 121.125 119.800 0.041 0.000 2.061 121 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 121 Q C 1.996 178.047 176.000 0.085 0.000 0.984 121 Q CA 1.593 57.427 55.803 0.052 0.000 0.846 121 Q CB -0.184 28.565 28.738 0.019 0.000 0.902 121 Q HN 0.255 nan 8.270 nan 0.000 0.421 122 R N -0.877 119.686 120.500 0.104 0.000 2.117 122 R HA -0.181 4.159 4.340 0.000 0.000 0.243 122 R C 1.581 177.950 176.300 0.116 0.000 1.143 122 R CA 1.531 57.691 56.100 0.099 0.000 0.968 122 R CB -0.199 30.168 30.300 0.112 0.000 0.863 122 R HN 0.276 nan 8.270 nan 0.000 0.444 123 Y N -0.396 119.931 120.300 0.045 0.000 2.519 123 Y HA -0.037 4.513 4.550 0.000 0.000 0.311 123 Y C 1.814 177.702 175.900 -0.021 0.000 1.207 123 Y CA 1.108 59.218 58.100 0.016 0.000 1.289 123 Y CB 0.255 38.739 38.460 0.040 0.000 1.059 123 Y HN 0.186 nan 8.280 nan 0.000 0.507 124 T N -3.472 111.138 114.554 0.093 0.000 3.010 124 T HA 0.045 4.395 4.350 0.000 0.000 0.257 124 T C 0.767 175.431 174.700 -0.061 0.000 1.020 124 T CA 0.016 62.120 62.100 0.006 0.000 0.938 124 T CB 0.009 68.877 68.868 -0.001 0.000 1.049 124 T HN 0.443 nan 8.240 nan 0.000 0.522 125 Q N 0.478 120.247 119.800 -0.053 0.000 2.248 125 Q HA 0.500 4.840 4.340 0.000 0.000 0.324 125 Q C -1.167 174.785 176.000 -0.079 0.000 0.867 125 Q CA -0.593 55.165 55.803 -0.075 0.000 1.101 125 Q CB 0.695 29.398 28.738 -0.057 0.000 1.328 125 Q HN 0.171 nan 8.270 nan 0.000 0.408 126 S N 0.008 115.644 115.700 -0.106 0.000 2.521 126 S HA 0.755 5.225 4.470 0.000 0.000 0.295 126 S C -0.008 174.511 174.600 -0.135 0.000 1.098 126 S CA -0.488 57.631 58.200 -0.135 0.000 0.999 126 S CB 1.739 64.812 63.200 -0.212 0.000 1.034 126 S HN 0.507 nan 8.310 nan 0.000 0.483 127 G N 0.157 108.881 108.800 -0.126 0.000 2.527 127 G HA2 0.458 4.418 3.960 0.000 0.000 0.248 127 G HA3 0.458 4.418 3.960 0.000 0.000 0.248 127 G C 1.064 175.888 174.900 -0.127 0.000 1.231 127 G CA 0.174 45.193 45.100 -0.135 0.000 0.838 127 G HN 1.553 nan 8.290 nan 0.000 0.570 128 G N -1.263 107.464 108.800 -0.122 0.000 2.162 128 G HA2 0.039 3.999 3.960 0.000 0.000 0.260 128 G HA3 0.039 3.999 3.960 0.000 0.000 0.260 128 G C 0.333 175.302 174.900 0.115 0.000 0.976 128 G CA 1.021 46.153 45.100 0.054 0.000 0.655 128 G HN 2.185 nan 8.290 nan 0.000 0.533 129 V N -2.734 117.179 119.914 -0.002 0.000 3.007 129 V HA 0.955 5.075 4.120 0.000 0.000 0.311 129 V C -0.147 175.942 176.094 -0.008 0.000 1.120 129 V CA -0.789 61.495 62.300 -0.027 0.000 0.980 129 V CB 1.784 33.502 31.823 -0.174 0.000 1.033 129 V HN 0.969 nan 8.190 nan 0.000 0.429 130 R N 2.135 122.637 120.500 0.003 0.000 2.668 130 R HA 0.807 5.147 4.340 0.000 0.000 0.279 130 R C -2.837 173.454 176.300 -0.013 0.000 0.976 130 R CA -1.807 54.293 56.100 0.000 0.000 0.978 130 R CB 1.196 31.495 30.300 -0.002 0.000 1.133 130 R HN 0.509 nan 8.270 nan 0.000 0.484 131 P HA -0.013 nan 4.420 nan 0.000 0.270 131 P C -0.982 176.284 177.300 -0.056 0.000 1.223 131 P CA -0.042 63.078 63.100 0.033 0.000 0.785 131 P CB 0.275 32.011 31.700 0.059 0.000 0.923 132 F N 0.236 120.150 119.950 -0.059 0.000 2.504 132 F HA 0.258 4.785 4.527 0.000 0.000 0.369 132 F C 1.792 177.557 175.800 -0.058 0.000 1.082 132 F CA 0.391 58.324 58.000 -0.112 0.000 1.216 132 F CB -0.027 38.851 39.000 -0.204 0.000 1.108 132 F HN 0.276 nan 8.300 nan 0.000 0.554 133 G N 3.691 112.555 108.800 0.107 0.000 3.455 133 G HA2 0.408 4.368 3.960 0.000 0.000 0.250 133 G HA3 0.408 4.368 3.960 0.000 0.000 0.250 133 G C -0.608 174.347 174.900 0.091 0.000 1.071 133 G CA -0.019 45.132 45.100 0.085 0.000 1.812 133 G HN 0.419 nan 8.290 nan 0.000 0.643 134 V N -0.620 119.352 119.914 0.097 0.000 3.049 134 V HA 0.735 4.855 4.120 0.000 0.000 0.309 134 V C -0.419 175.703 176.094 0.047 0.000 1.148 134 V CA -0.828 61.510 62.300 0.064 0.000 0.990 134 V CB 2.349 34.148 31.823 -0.040 0.000 1.039 134 V HN 0.216 nan 8.190 nan 0.000 0.430 135 S N 1.220 116.962 115.700 0.070 0.000 2.547 135 S HA 0.834 5.304 4.470 0.000 0.000 0.281 135 S C -0.483 174.154 174.600 0.061 0.000 1.118 135 S CA -0.211 58.013 58.200 0.040 0.000 0.947 135 S CB 1.806 65.023 63.200 0.028 0.000 1.053 135 S HN 1.148 nan 8.310 nan 0.000 0.482 136 T N 1.549 116.119 114.554 0.026 0.000 2.916 136 T HA 0.790 5.140 4.350 0.000 0.000 0.292 136 T C -1.117 173.593 174.700 0.015 0.000 1.064 136 T CA -0.823 61.302 62.100 0.042 0.000 1.011 136 T CB 0.947 69.825 68.868 0.016 0.000 1.152 136 T HN 0.441 nan 8.240 nan 0.000 0.510 137 L N 1.598 122.830 121.223 0.015 0.000 2.376 137 L HA 0.614 4.954 4.340 0.000 0.000 0.275 137 L C -0.995 175.889 176.870 0.024 0.000 0.987 137 L CA -0.894 53.947 54.840 0.001 0.000 0.828 137 L CB 1.690 43.721 42.059 -0.046 0.000 1.249 137 L HN 0.626 nan 8.230 nan 0.000 0.409 138 I N 2.922 123.527 120.570 0.058 0.000 2.465 138 I HA 0.795 4.965 4.170 0.000 0.000 0.291 138 I C -0.228 175.928 176.117 0.064 0.000 1.014 138 I CA -0.307 61.022 61.300 0.047 0.000 1.093 138 I CB 2.087 40.111 38.000 0.040 0.000 1.267 138 I HN 0.661 nan 8.210 nan 0.000 0.431 139 A N 4.061 126.884 122.820 0.005 0.000 2.587 139 A HA 1.017 5.337 4.320 0.000 0.000 0.293 139 A C -0.442 177.092 177.584 -0.083 0.000 1.087 139 A CA -0.123 51.894 52.037 -0.034 0.000 0.692 139 A CB 1.947 20.912 19.000 -0.059 0.000 1.291 139 A HN 0.973 nan 8.150 nan 0.000 0.407 140 G N -0.878 107.820 108.800 -0.170 0.000 2.344 140 G HA2 0.517 4.477 3.960 0.000 0.000 0.282 140 G HA3 0.517 4.477 3.960 0.000 0.000 0.282 140 G C -1.931 172.761 174.900 -0.347 0.000 1.281 140 G CA -0.594 44.406 45.100 -0.167 0.000 0.877 140 G HN 0.875 nan 8.290 nan 0.000 0.494 141 F N 1.190 121.210 119.950 0.117 0.000 2.529 141 F HA 0.461 4.988 4.527 0.000 0.000 0.320 141 F C -0.185 175.744 175.800 0.215 0.000 1.118 141 F CA -0.652 57.432 58.000 0.141 0.000 0.915 141 F CB 2.137 41.204 39.000 0.112 0.000 1.161 141 F HN 0.218 nan 8.300 nan 0.000 0.445 142 D N 3.738 124.331 120.400 0.322 0.000 2.400 142 D HA 0.076 4.716 4.640 0.000 0.000 0.238 142 D C -2.069 174.349 176.300 0.195 0.000 1.157 142 D CA -1.249 52.903 54.000 0.252 0.000 0.889 142 D CB 0.439 41.344 40.800 0.175 0.000 1.199 142 D HN 0.213 nan 8.370 nan 0.000 0.436 143 P HA -0.028 nan 4.420 nan 0.000 0.218 143 P C -0.611 176.704 177.300 0.024 0.000 1.473 143 P CA 0.926 64.013 63.100 -0.023 0.000 0.957 143 P CB -0.042 31.612 31.700 -0.077 0.000 1.772 144 D N -0.054 120.394 120.400 0.079 0.000 6.588 144 D HA -0.126 4.514 4.640 0.000 0.000 0.295 144 D C -1.157 175.234 176.300 0.152 0.000 2.143 144 D CA -0.207 53.864 54.000 0.117 0.000 1.663 144 D CB -0.679 40.214 40.800 0.155 0.000 1.101 144 D HN 0.233 nan 8.370 nan 0.000 0.951 145 E N -0.315 120.106 120.200 0.368 0.000 5.940 145 E HA -0.156 4.194 4.350 0.000 0.000 0.304 145 E C -2.426 174.331 176.600 0.262 0.000 1.429 145 E CA 0.287 56.864 56.400 0.296 0.000 1.225 145 E CB -0.247 29.551 29.700 0.163 0.000 0.904 145 E HN 0.303 nan 8.360 nan 0.000 0.317 146 P HA -0.010 nan 4.420 nan 0.000 0.266 146 P C -0.818 176.310 177.300 -0.286 0.000 1.195 146 P CA 0.539 63.356 63.100 -0.472 0.000 0.768 146 P CB 0.563 32.148 31.700 -0.191 0.000 0.838 147 K N 2.704 122.880 120.400 -0.372 0.000 2.345 147 K HA 0.591 4.911 4.320 0.000 0.000 0.255 147 K C -0.650 175.867 176.600 -0.138 0.000 0.934 147 K CA -0.967 55.224 56.287 -0.159 0.000 0.801 147 K CB 2.094 34.600 32.500 0.010 0.000 1.137 147 K HN 0.380 nan 8.250 nan 0.000 0.424 148 L N 2.988 124.103 121.223 -0.181 0.000 2.470 148 L HA 0.492 4.832 4.340 0.000 0.000 0.268 148 L C -1.930 174.825 176.870 -0.192 0.000 0.964 148 L CA -0.458 54.319 54.840 -0.105 0.000 0.839 148 L CB 1.270 43.279 42.059 -0.083 0.000 1.276 148 L HN 0.560 nan 8.230 nan 0.000 0.403 149 Y N 2.439 122.794 120.300 0.091 0.000 2.605 149 Y HA 0.688 5.238 4.550 0.000 0.000 0.343 149 Y C -0.564 175.416 175.900 0.133 0.000 1.036 149 Y CA -0.535 57.671 58.100 0.176 0.000 1.065 149 Y CB 2.091 40.650 38.460 0.164 0.000 1.288 149 Y HN 0.590 nan 8.280 nan 0.000 0.481 150 Q N 1.482 121.513 119.800 0.385 0.000 2.331 150 Q HA 0.580 4.920 4.340 0.000 0.000 0.272 150 Q C -1.529 174.609 176.000 0.230 0.000 1.062 150 Q CA -0.722 55.189 55.803 0.179 0.000 0.806 150 Q CB 2.485 31.201 28.738 -0.038 0.000 1.312 150 Q HN 0.867 nan 8.270 nan 0.000 0.431 151 T N 0.070 114.695 114.554 0.119 0.000 2.916 151 T HA 0.740 5.090 4.350 0.000 0.000 0.292 151 T C -0.653 174.077 174.700 0.050 0.000 1.055 151 T CA -0.682 61.478 62.100 0.101 0.000 1.009 151 T CB 1.960 70.830 68.868 0.003 0.000 1.118 151 T HN 0.676 nan 8.240 nan 0.000 0.497 152 E N 0.653 120.884 120.200 0.052 0.000 2.433 152 E HA 0.436 4.786 4.350 0.000 0.000 0.273 152 E C -2.602 174.017 176.600 0.031 0.000 0.950 152 E CA -2.510 53.912 56.400 0.037 0.000 0.796 152 E CB 1.279 31.009 29.700 0.050 0.000 1.330 152 E HN 0.212 nan 8.360 nan 0.000 0.455 153 P HA -0.315 nan 4.420 nan 0.000 0.218 153 P C 1.578 178.911 177.300 0.055 0.000 1.154 153 P CA 2.571 65.709 63.100 0.063 0.000 0.872 153 P CB 0.013 31.754 31.700 0.068 0.000 0.790 154 S N -2.013 113.712 115.700 0.040 0.000 2.419 154 S HA -0.019 4.451 4.470 0.000 0.000 0.233 154 S C 1.775 176.400 174.600 0.042 0.000 1.016 154 S CA 1.363 59.583 58.200 0.032 0.000 0.974 154 S CB -1.357 61.860 63.200 0.029 0.000 0.786 154 S HN 0.342 nan 8.310 nan 0.000 0.492 155 G N 0.240 109.068 108.800 0.046 0.000 2.184 155 G HA2 -0.125 3.835 3.960 0.000 0.000 0.206 155 G HA3 -0.125 3.835 3.960 0.000 0.000 0.206 155 G C -0.039 174.926 174.900 0.109 0.000 0.995 155 G CA -0.069 45.055 45.100 0.041 0.000 0.651 155 G HN 0.440 nan 8.290 nan 0.000 0.511 156 I N 1.100 121.745 120.570 0.125 0.000 2.581 156 I HA 0.603 4.773 4.170 0.000 0.000 0.288 156 I C 0.604 176.888 176.117 0.278 0.000 1.047 156 I CA -0.597 60.807 61.300 0.173 0.000 1.374 156 I CB 0.561 38.623 38.000 0.104 0.000 1.423 156 I HN 0.381 nan 8.210 nan 0.000 0.549 157 Y N 2.296 122.638 120.300 0.070 0.000 2.670 157 Y HA 0.734 5.284 4.550 0.000 0.000 0.334 157 Y C -0.831 175.178 175.900 0.183 0.000 1.185 157 Y CA -1.513 56.663 58.100 0.126 0.000 1.053 157 Y CB 1.170 39.669 38.460 0.065 0.000 1.298 157 Y HN 0.615 nan 8.280 nan 0.000 0.459 158 S N -0.156 115.705 115.700 0.269 0.000 2.633 158 S HA 0.582 5.052 4.470 0.000 0.000 0.271 158 S C -1.282 173.487 174.600 0.282 0.000 1.112 158 S CA -0.608 57.669 58.200 0.129 0.000 0.828 158 S CB 0.550 63.705 63.200 -0.075 0.000 1.086 158 S HN 1.578 nan 8.310 nan 0.000 0.461 159 S N -0.247 115.375 115.700 -0.130 0.000 2.616 159 S HA 0.847 5.317 4.470 0.000 0.000 0.277 159 S C -1.328 173.038 174.600 -0.390 0.000 1.234 159 S CA -0.567 57.357 58.200 -0.460 0.000 1.028 159 S CB 0.095 62.760 63.200 -0.892 0.000 0.988 159 S HN 0.760 nan 8.310 nan 0.000 0.522 160 W N -0.074 121.049 121.300 -0.294 0.000 3.033 160 W HA 0.535 5.195 4.660 -0.000 0.000 0.336 160 W C 1.021 177.388 176.519 -0.253 0.000 1.173 160 W CA -0.805 56.405 57.345 -0.224 0.000 1.185 160 W CB 1.605 30.959 29.460 -0.178 0.000 1.425 160 W HN 0.664 nan 8.180 nan 0.000 0.536 161 S N 1.038 116.695 115.700 -0.071 0.000 2.395 161 S HA 0.358 4.828 4.470 0.000 0.000 0.225 161 S C 0.391 174.747 174.600 -0.406 0.000 1.027 161 S CA 1.046 59.096 58.200 -0.250 0.000 0.965 161 S CB 0.006 62.975 63.200 -0.385 0.000 0.812 161 S HN 0.504 nan 8.310 nan 0.000 0.482 162 A N 0.397 123.039 122.820 -0.297 0.000 2.594 162 A HA 0.748 5.068 4.320 0.000 0.000 0.296 162 A C -1.280 176.247 177.584 -0.094 0.000 1.061 162 A CA -0.600 51.292 52.037 -0.242 0.000 0.689 162 A CB 1.565 20.315 19.000 -0.417 0.000 1.280 162 A HN 0.084 nan 8.150 nan 0.000 0.406 163 Q N -0.123 119.571 119.800 -0.177 0.000 2.633 163 Q HA 0.758 5.098 4.340 0.000 0.000 0.289 163 Q C -1.149 174.679 176.000 -0.287 0.000 0.940 163 Q CA 0.206 55.787 55.803 -0.370 0.000 0.785 163 Q CB 1.984 30.223 28.738 -0.832 0.000 1.467 163 Q HN 1.465 nan 8.270 nan 0.000 0.401 164 T N 1.883 116.253 114.554 -0.307 0.000 2.923 164 T HA 0.827 5.177 4.350 0.000 0.000 0.311 164 T C -1.346 173.226 174.700 -0.213 0.000 1.183 164 T CA -0.334 61.644 62.100 -0.204 0.000 1.020 164 T CB 0.626 69.420 68.868 -0.123 0.000 1.165 164 T HN 0.707 nan 8.240 nan 0.000 0.482 165 I N 0.214 120.688 120.570 -0.160 0.000 3.074 165 I HA 0.944 5.114 4.170 0.000 0.000 0.310 165 I C 0.263 176.325 176.117 -0.092 0.000 1.153 165 I CA -0.734 60.490 61.300 -0.126 0.000 0.993 165 I CB 1.786 39.717 38.000 -0.115 0.000 1.237 165 I HN 1.133 nan 8.210 nan 0.000 0.443 166 G N 2.801 111.564 108.800 -0.063 0.000 2.549 166 G HA2 -0.056 3.904 3.960 0.000 0.000 0.404 166 G HA3 -0.056 3.904 3.960 0.000 0.000 0.404 166 G C -0.645 174.229 174.900 -0.043 0.000 1.292 166 G CA -0.426 44.643 45.100 -0.051 0.000 0.935 166 G HN 1.229 nan 8.290 nan 0.000 0.512 167 R N 0.242 120.719 120.500 -0.039 0.000 2.623 167 R HA 0.374 4.714 4.340 0.000 0.000 0.271 167 R C 0.759 177.037 176.300 -0.037 0.000 1.043 167 R CA 0.688 56.769 56.100 -0.032 0.000 1.083 167 R CB -0.303 29.979 30.300 -0.029 0.000 0.974 167 R HN 1.069 nan 8.270 nan 0.000 0.436 168 N N 0.045 118.728 118.700 -0.028 0.000 2.708 168 N HA -0.284 4.456 4.740 0.000 0.000 0.251 168 N C 0.550 176.042 175.510 -0.030 0.000 1.123 168 N CA 0.943 53.978 53.050 -0.026 0.000 0.739 168 N CB -0.785 37.683 38.487 -0.031 0.000 1.113 168 N HN 0.870 nan 8.380 nan 0.000 0.561 169 S N -0.312 115.366 115.700 -0.037 0.000 2.419 169 S HA -0.138 4.332 4.470 0.000 0.000 0.233 169 S C 1.686 176.268 174.600 -0.031 0.000 1.016 169 S CA 1.149 59.320 58.200 -0.048 0.000 0.974 169 S CB 0.021 63.179 63.200 -0.069 0.000 0.786 169 S HN 0.285 nan 8.310 nan 0.000 0.492 170 K N 1.396 121.786 120.400 -0.017 0.000 2.032 170 K HA -0.037 4.283 4.320 0.000 0.000 0.209 170 K C 2.286 178.896 176.600 0.016 0.000 1.048 170 K CA 2.084 58.371 56.287 0.001 0.000 0.927 170 K CB -1.065 31.439 32.500 0.007 0.000 0.712 170 K HN 0.484 nan 8.250 nan 0.000 0.441 171 T N -0.051 114.512 114.554 0.014 0.000 2.569 171 T HA -0.169 4.181 4.350 0.000 0.000 0.263 171 T C 1.715 176.452 174.700 0.061 0.000 1.074 171 T CA 1.706 63.825 62.100 0.031 0.000 1.176 171 T CB -0.619 68.255 68.868 0.010 0.000 0.863 171 T HN 0.159 nan 8.240 nan 0.000 0.410 172 V N 1.825 121.759 119.914 0.034 0.000 2.688 172 V HA -0.181 3.939 4.120 0.000 0.000 0.256 172 V C 2.433 178.599 176.094 0.120 0.000 1.084 172 V CA 2.172 64.512 62.300 0.066 0.000 1.103 172 V CB -0.622 31.195 31.823 -0.010 0.000 0.688 172 V HN 0.388 nan 8.190 nan 0.000 0.480 173 R N -0.593 119.942 120.500 0.058 0.000 2.073 173 R HA -0.153 4.187 4.340 0.000 0.000 0.229 173 R C 2.284 178.634 176.300 0.082 0.000 1.120 173 R CA 1.778 57.904 56.100 0.044 0.000 0.967 173 R CB -0.261 30.040 30.300 0.002 0.000 0.862 173 R HN 0.557 nan 8.270 nan 0.000 0.436 174 E N 0.258 120.512 120.200 0.089 0.000 2.033 174 E HA -0.230 4.120 4.350 0.000 0.000 0.199 174 E C 1.521 178.183 176.600 0.103 0.000 1.011 174 E CA 1.752 58.203 56.400 0.086 0.000 0.815 174 E CB -0.491 29.260 29.700 0.085 0.000 0.755 174 E HN 0.339 nan 8.360 nan 0.000 0.451 175 F N 0.672 120.633 119.950 0.018 0.000 2.087 175 F HA -0.231 4.296 4.527 0.000 0.000 0.299 175 F C 1.823 177.649 175.800 0.043 0.000 1.100 175 F CA 1.581 59.597 58.000 0.026 0.000 1.226 175 F CB -0.256 38.754 39.000 0.017 0.000 0.983 175 F HN 0.013 nan 8.300 nan 0.000 0.479 176 L N -0.131 121.146 121.223 0.090 0.000 2.141 176 L HA -0.157 4.183 4.340 0.000 0.000 0.209 176 L C 2.242 179.113 176.870 0.000 0.000 1.094 176 L CA 1.392 56.246 54.840 0.025 0.000 0.763 176 L CB -0.747 41.377 42.059 0.108 0.000 0.908 176 L HN 0.208 nan 8.230 nan 0.000 0.437 177 E N 0.734 120.940 120.200 0.010 0.000 2.274 177 E HA -0.148 4.202 4.350 0.000 0.000 0.194 177 E C 1.100 177.695 176.600 -0.008 0.000 0.996 177 E CA 0.640 57.055 56.400 0.025 0.000 0.840 177 E CB 0.122 29.844 29.700 0.038 0.000 0.772 177 E HN 0.453 nan 8.360 nan 0.000 0.491 178 K N -0.082 120.274 120.400 -0.074 0.000 3.010 178 K HA 0.233 4.553 4.320 0.000 0.000 0.211 178 K C 0.195 176.672 176.600 -0.206 0.000 1.146 178 K CA -0.106 56.122 56.287 -0.099 0.000 1.070 178 K CB 0.488 32.944 32.500 -0.073 0.000 0.908 178 K HN -0.117 nan 8.250 nan 0.000 0.463 179 N N -0.250 118.323 118.700 -0.212 0.000 1.863 179 N HA 0.017 4.757 4.740 0.000 0.000 0.226 179 N C -1.316 174.131 175.510 -0.105 0.000 1.421 179 N CA -0.091 52.788 53.050 -0.286 0.000 0.746 179 N CB 0.560 38.595 38.487 -0.752 0.000 1.059 179 N HN 0.238 nan 8.380 nan 0.000 0.518 183 P HA 0.103 nan 4.420 nan 0.000 0.237 183 P C 0.764 178.066 177.300 0.003 0.000 1.149 183 P CA 0.594 63.667 63.100 -0.044 0.000 1.254 183 P CB -0.415 31.288 31.700 0.007 0.000 1.382 184 A N 2.491 125.308 122.820 -0.005 0.000 2.194 184 A HA -0.093 4.227 4.320 0.000 0.000 0.220 184 A C 1.010 178.612 177.584 0.031 0.000 1.162 184 A CA 1.422 53.467 52.037 0.014 0.000 0.674 184 A CB -0.461 18.541 19.000 0.003 0.000 0.789 184 A HN 0.381 nan 8.150 nan 0.000 0.470 185 T N -1.672 112.906 114.554 0.039 0.000 2.876 185 T HA 0.375 4.725 4.350 0.000 0.000 0.289 185 T C 1.237 175.981 174.700 0.073 0.000 1.014 185 T CA -0.308 61.823 62.100 0.052 0.000 0.986 185 T CB 1.956 70.853 68.868 0.049 0.000 1.021 185 T HN -0.072 nan 8.240 nan 0.000 0.458 186 V N 2.010 121.970 119.914 0.078 0.000 2.324 186 V HA -0.188 3.932 4.120 0.000 0.000 0.250 186 V C 2.503 178.667 176.094 0.116 0.000 1.060 186 V CA 2.143 64.497 62.300 0.090 0.000 1.042 186 V CB -0.533 31.340 31.823 0.083 0.000 0.650 186 V HN 0.972 nan 8.190 nan 0.000 0.450 187 E N 0.850 121.134 120.200 0.140 0.000 2.031 187 E HA -0.284 4.066 4.350 0.000 0.000 0.193 187 E C 2.258 179.004 176.600 0.242 0.000 0.994 187 E CA 1.661 58.199 56.400 0.231 0.000 0.800 187 E CB -0.142 29.647 29.700 0.148 0.000 0.752 187 E HN 0.881 nan 8.360 nan 0.000 0.447 188 E N 0.001 120.285 120.200 0.141 0.000 2.268 188 E HA -0.163 4.187 4.350 0.000 0.000 0.195 188 E C 2.230 178.897 176.600 0.113 0.000 0.995 188 E CA 1.007 57.478 56.400 0.119 0.000 0.836 188 E CB -0.435 29.304 29.700 0.065 0.000 0.763 188 E HN 0.275 nan 8.360 nan 0.000 0.491 189 C N 0.423 119.783 119.300 0.101 0.000 2.475 189 C HA 0.055 4.515 4.460 0.000 0.000 0.279 189 C C 2.531 177.562 174.990 0.069 0.000 1.322 189 C CA 0.407 59.478 59.018 0.089 0.000 1.734 189 C CB -0.650 27.143 27.740 0.088 0.000 2.005 189 C HN 0.394 nan 8.230 nan 0.000 0.495 190 V N 1.211 121.148 119.914 0.037 0.000 2.667 190 V HA -0.136 3.984 4.120 0.000 0.000 0.252 190 V C 2.552 178.567 176.094 -0.132 0.000 1.065 190 V CA 2.029 64.257 62.300 -0.119 0.000 1.083 190 V CB -0.816 30.821 31.823 -0.309 0.000 0.692 190 V HN 0.601 nan 8.190 nan 0.000 0.468 191 K N 0.208 120.674 120.400 0.111 0.000 2.007 191 K HA -0.168 4.152 4.320 0.000 0.000 0.206 191 K C 2.212 178.903 176.600 0.151 0.000 1.047 191 K CA 1.437 57.866 56.287 0.236 0.000 0.937 191 K CB -0.251 32.427 32.500 0.297 0.000 0.718 191 K HN 0.313 nan 8.250 nan 0.000 0.438 192 L N 1.684 123.000 121.223 0.155 0.000 2.043 192 L HA -0.192 4.148 4.340 0.000 0.000 0.212 192 L C 2.003 178.995 176.870 0.203 0.000 1.075 192 L CA 2.065 57.030 54.840 0.210 0.000 0.752 192 L CB -0.950 41.220 42.059 0.185 0.000 0.891 192 L HN 0.237 nan 8.230 nan 0.000 0.432 193 T N -1.196 113.420 114.554 0.103 0.000 2.708 193 T HA -0.150 4.200 4.350 0.000 0.000 0.266 193 T C 1.946 176.638 174.700 -0.013 0.000 1.037 193 T CA 1.704 63.830 62.100 0.044 0.000 1.146 193 T CB -0.344 68.517 68.868 -0.012 0.000 0.865 193 T HN 0.226 nan 8.240 nan 0.000 0.435 194 V N 1.442 121.333 119.914 -0.038 0.000 2.407 194 V HA -0.171 3.949 4.120 0.000 0.000 0.248 194 V C 2.583 178.633 176.094 -0.074 0.000 1.055 194 V CA 1.571 63.835 62.300 -0.059 0.000 1.049 194 V CB -0.616 31.183 31.823 -0.040 0.000 0.662 194 V HN 0.376 nan 8.190 nan 0.000 0.455 195 R N 0.944 121.421 120.500 -0.039 0.000 2.080 195 R HA -0.170 4.170 4.340 0.000 0.000 0.236 195 R C 2.676 178.643 176.300 -0.554 0.000 1.137 195 R CA 1.914 57.923 56.100 -0.153 0.000 0.943 195 R CB -0.678 29.682 30.300 0.101 0.000 0.846 195 R HN 0.708 nan 8.270 nan 0.000 0.431 196 S N 0.971 116.380 115.700 -0.485 0.000 2.383 196 S HA -0.123 4.347 4.470 0.000 0.000 0.229 196 S C 2.036 176.422 174.600 -0.356 0.000 1.030 196 S CA 1.059 58.899 58.200 -0.600 0.000 1.002 196 S CB -0.433 62.797 63.200 0.050 0.000 0.829 196 S HN 0.237 nan 8.310 nan 0.000 0.467 197 L N 0.449 121.542 121.223 -0.218 0.000 2.179 197 L HA 0.150 4.490 4.340 0.000 0.000 0.208 197 L C 2.391 179.163 176.870 -0.163 0.000 1.096 197 L CA 0.654 55.401 54.840 -0.156 0.000 0.779 197 L CB -0.469 41.524 42.059 -0.111 0.000 0.922 197 L HN 0.301 nan 8.230 nan 0.000 0.443 198 L N -0.442 120.666 121.223 -0.192 0.000 2.362 198 L HA -0.142 4.198 4.340 0.000 0.000 0.219 198 L C 2.409 179.180 176.870 -0.166 0.000 1.134 198 L CA 0.561 55.309 54.840 -0.154 0.000 0.807 198 L CB -0.401 41.576 42.059 -0.137 0.000 0.927 198 L HN 0.277 nan 8.230 nan 0.000 0.447 199 E N -0.363 119.692 120.200 -0.242 0.000 2.268 199 E HA -0.105 4.245 4.350 0.000 0.000 0.195 199 E C 1.969 178.502 176.600 -0.112 0.000 0.995 199 E CA 1.017 57.302 56.400 -0.192 0.000 0.836 199 E CB 0.183 29.733 29.700 -0.249 0.000 0.763 199 E HN 0.374 nan 8.360 nan 0.000 0.491 200 V N -0.343 119.505 119.914 -0.109 0.000 3.473 200 V HA -0.015 4.105 4.120 0.000 0.000 0.253 200 V C 1.993 178.047 176.094 -0.067 0.000 1.340 200 V CA 0.249 62.504 62.300 -0.075 0.000 1.103 200 V CB 0.788 32.569 31.823 -0.070 0.000 0.881 200 V HN -0.038 nan 8.190 nan 0.000 0.451 201 V N -0.079 119.790 119.914 -0.075 0.000 2.970 201 V HA -0.053 4.067 4.120 0.000 0.000 0.260 201 V C 0.802 176.866 176.094 -0.050 0.000 1.100 201 V CA 0.619 62.881 62.300 -0.062 0.000 1.122 201 V CB -0.817 30.967 31.823 -0.066 0.000 0.721 201 V HN 0.745 nan 8.190 nan 0.000 0.483 202 Q N 0.455 120.224 119.800 -0.052 0.000 2.430 202 Q HA -0.181 4.159 4.340 0.000 0.000 0.365 202 Q C 0.516 176.496 176.000 -0.033 0.000 1.399 202 Q CA 1.271 57.050 55.803 -0.040 0.000 1.050 202 Q CB -2.332 26.387 28.738 -0.032 0.000 1.201 202 Q HN 0.719 nan 8.270 nan 0.000 0.320 207 A N 1.282 124.095 122.820 -0.012 0.000 2.067 207 A HA 0.075 4.395 4.320 0.000 0.000 0.219 207 A C 2.092 179.670 177.584 -0.010 0.000 1.158 207 A CA 1.992 54.025 52.037 -0.006 0.000 0.661 207 A CB -0.035 18.969 19.000 0.006 0.000 0.801 207 A HN 0.781 nan 8.150 nan 0.000 0.452 208 K N -0.903 119.489 120.400 -0.012 0.000 2.404 208 K HA 0.149 4.469 4.320 0.000 0.000 0.194 208 K C 0.329 176.917 176.600 -0.021 0.000 1.023 208 K CA 0.711 56.990 56.287 -0.013 0.000 1.094 208 K CB 0.039 32.533 32.500 -0.010 0.000 0.841 208 K HN 0.232 nan 8.250 nan 0.000 0.523 209 N N 0.748 119.432 118.700 -0.027 0.000 2.275 209 N HA 0.233 4.973 4.740 0.000 0.000 0.236 209 N C -0.920 174.563 175.510 -0.046 0.000 1.154 209 N CA 0.002 53.031 53.050 -0.035 0.000 0.866 209 N CB 0.905 39.371 38.487 -0.035 0.000 1.093 209 N HN 0.207 nan 8.380 nan 0.000 0.515 210 I N 1.638 122.182 120.570 -0.044 0.000 2.529 210 I HA 0.134 4.304 4.170 0.000 0.000 0.284 210 I C -0.734 175.351 176.117 -0.054 0.000 1.088 210 I CA -0.618 60.649 61.300 -0.055 0.000 1.062 210 I CB 1.730 39.697 38.000 -0.055 0.000 1.218 210 I HN -0.020 nan 8.210 nan 0.000 0.442 211 E N 7.216 127.378 120.200 -0.062 0.000 2.191 211 E HA 0.718 5.068 4.350 0.000 0.000 0.274 211 E C -1.152 175.405 176.600 -0.071 0.000 0.948 211 E CA -0.865 55.500 56.400 -0.058 0.000 0.802 211 E CB 2.726 32.395 29.700 -0.051 0.000 1.137 211 E HN 0.233 nan 8.360 nan 0.000 0.397 212 I N 1.415 121.943 120.570 -0.070 0.000 2.785 212 I HA 0.420 4.590 4.170 0.000 0.000 0.302 212 I C -0.473 175.610 176.117 -0.057 0.000 1.069 212 I CA -0.768 60.483 61.300 -0.082 0.000 1.045 212 I CB 2.137 40.059 38.000 -0.130 0.000 1.236 212 I HN 0.649 nan 8.210 nan 0.000 0.429 213 T N 3.578 118.104 114.554 -0.047 0.000 2.991 213 T HA 0.457 4.807 4.350 0.000 0.000 0.303 213 T C -0.729 173.966 174.700 -0.008 0.000 1.015 213 T CA -0.362 61.725 62.100 -0.021 0.000 1.007 213 T CB 2.074 70.933 68.868 -0.014 0.000 1.034 213 T HN 0.199 nan 8.240 nan 0.000 0.446 214 V N 3.615 123.536 119.914 0.011 0.000 2.370 214 V HA 0.589 4.709 4.120 0.000 0.000 0.283 214 V C -0.049 176.089 176.094 0.074 0.000 1.023 214 V CA -0.760 61.563 62.300 0.038 0.000 0.857 214 V CB 1.645 33.491 31.823 0.038 0.000 0.985 214 V HN 0.659 nan 8.190 nan 0.000 0.443 215 V N 6.717 126.698 119.914 0.111 0.000 2.417 215 V HA 0.587 4.707 4.120 0.000 0.000 0.291 215 V C -0.153 176.143 176.094 0.337 0.000 1.024 215 V CA -0.377 62.031 62.300 0.180 0.000 0.861 215 V CB 1.516 33.427 31.823 0.147 0.000 0.985 215 V HN 0.948 nan 8.190 nan 0.000 0.436 216 K N 6.079 126.641 120.400 0.269 0.000 2.295 216 K HA 0.605 4.925 4.320 0.000 0.000 0.239 216 K C -2.742 173.783 176.600 -0.124 0.000 0.991 216 K CA -2.020 54.345 56.287 0.130 0.000 0.845 216 K CB 1.914 34.419 32.500 0.008 0.000 1.197 216 K HN 0.375 nan 8.250 nan 0.000 0.441 217 P HA -0.047 nan 4.420 nan 0.000 0.267 217 P C -1.243 175.922 177.300 -0.224 0.000 1.200 217 P CA 0.567 63.183 63.100 -0.806 0.000 0.772 217 P CB 0.239 31.406 31.700 -0.888 0.000 0.855 218 D N 0.890 121.247 120.400 -0.073 0.000 2.778 218 D HA -0.134 4.506 4.640 0.000 0.000 0.246 218 D C -0.542 175.779 176.300 0.036 0.000 1.107 218 D CA 1.099 55.091 54.000 -0.013 0.000 0.732 218 D CB -2.384 38.387 40.800 -0.048 0.000 1.055 218 D HN 0.384 nan 8.370 nan 0.000 0.429 219 S N -0.794 114.975 115.700 0.115 0.000 3.559 219 S HA -0.251 4.219 4.470 0.000 0.000 0.369 219 S C 0.027 174.680 174.600 0.088 0.000 0.987 219 S CA 0.964 59.243 58.200 0.132 0.000 1.187 219 S CB -0.504 62.757 63.200 0.102 0.000 0.914 219 S HN 0.580 nan 8.310 nan 0.000 0.480 220 D N 1.162 121.613 120.400 0.085 0.000 2.493 220 D HA 0.537 5.177 4.640 0.000 0.000 0.235 220 D C -0.277 176.073 176.300 0.083 0.000 1.117 220 D CA -0.270 53.767 54.000 0.061 0.000 0.930 220 D CB 0.136 40.953 40.800 0.028 0.000 1.010 220 D HN 0.451 nan 8.370 nan 0.000 0.514 221 I N 2.828 123.442 120.570 0.073 0.000 2.406 221 I HA 0.426 4.596 4.170 0.000 0.000 0.290 221 I C -0.672 175.474 176.117 0.047 0.000 0.999 221 I CA -1.100 60.241 61.300 0.068 0.000 1.124 221 I CB 2.236 40.275 38.000 0.065 0.000 1.289 221 I HN 0.020 nan 8.210 nan 0.000 0.441 222 V N 5.759 125.698 119.914 0.041 0.000 2.851 222 V HA 0.800 4.920 4.120 0.000 0.000 0.307 222 V C -0.931 175.174 176.094 0.019 0.000 1.129 222 V CA -0.273 62.045 62.300 0.030 0.000 0.932 222 V CB 2.019 33.861 31.823 0.031 0.000 1.024 222 V HN 0.789 nan 8.190 nan 0.000 0.426 223 A N 6.562 129.389 122.820 0.013 0.000 2.274 223 A HA 0.820 5.140 4.320 0.000 0.000 0.309 223 A C -0.768 176.818 177.584 0.003 0.000 1.226 223 A CA -0.491 51.547 52.037 0.002 0.000 0.853 223 A CB 0.715 19.715 19.000 0.000 0.000 1.146 223 A HN 0.852 nan 8.150 nan 0.000 0.518 224 L N 1.838 123.057 121.223 -0.006 0.000 2.464 224 L HA 0.368 4.708 4.340 0.000 0.000 0.264 224 L C 1.325 178.198 176.870 0.006 0.000 1.199 224 L CA 0.599 55.441 54.840 0.003 0.000 0.818 224 L CB 0.701 42.753 42.059 -0.012 0.000 1.102 224 L HN 0.825 nan 8.230 nan 0.000 0.473 225 S N -0.717 114.994 115.700 0.020 0.000 2.693 225 S HA 0.337 4.807 4.470 0.000 0.000 0.276 225 S C 1.119 175.732 174.600 0.021 0.000 1.192 225 S CA -0.287 57.923 58.200 0.018 0.000 0.994 225 S CB 1.145 64.359 63.200 0.022 0.000 1.012 225 S HN 0.500 nan 8.310 nan 0.000 0.550 226 S N 1.304 117.014 115.700 0.015 0.000 2.372 226 S HA -0.180 4.290 4.470 0.000 0.000 0.227 226 S C 1.721 176.340 174.600 0.031 0.000 1.044 226 S CA 2.079 60.289 58.200 0.016 0.000 1.050 226 S CB -0.745 62.461 63.200 0.010 0.000 0.901 226 S HN 0.832 nan 8.310 nan 0.000 0.447 227 E N 1.553 121.773 120.200 0.033 0.000 2.007 227 E HA -0.139 4.211 4.350 0.000 0.000 0.194 227 E C 2.088 178.730 176.600 0.071 0.000 0.999 227 E CA 1.317 57.742 56.400 0.041 0.000 0.811 227 E CB -0.485 29.234 29.700 0.031 0.000 0.762 227 E HN 0.569 nan 8.360 nan 0.000 0.450 228 E N 0.329 120.579 120.200 0.083 0.000 2.114 228 E HA -0.236 4.114 4.350 0.000 0.000 0.199 228 E C 2.184 178.933 176.600 0.250 0.000 1.008 228 E CA 1.291 57.780 56.400 0.148 0.000 0.810 228 E CB -0.322 29.453 29.700 0.126 0.000 0.739 228 E HN 0.295 nan 8.360 nan 0.000 0.456 229 I N 0.923 121.578 120.570 0.141 0.000 2.193 229 I HA -0.219 3.951 4.170 0.000 0.000 0.240 229 I C 2.386 178.593 176.117 0.150 0.000 1.084 229 I CA 0.844 62.214 61.300 0.117 0.000 1.365 229 I CB -0.304 37.706 38.000 0.016 0.000 1.064 229 I HN 0.069 nan 8.210 nan 0.000 0.410 230 N N 1.021 119.774 118.700 0.089 0.000 2.132 230 N HA -0.266 4.474 4.740 0.000 0.000 0.191 230 N C 1.846 177.402 175.510 0.077 0.000 1.015 230 N CA 1.702 54.791 53.050 0.065 0.000 0.864 230 N CB -0.052 38.458 38.487 0.039 0.000 1.006 230 N HN 0.349 nan 8.380 nan 0.000 0.430 231 Q N -1.489 118.366 119.800 0.093 0.000 2.050 231 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 231 Q C 1.619 177.632 176.000 0.022 0.000 0.980 231 Q CA 1.573 57.395 55.803 0.032 0.000 0.840 231 Q CB -0.242 28.488 28.738 -0.014 0.000 0.898 231 Q HN 0.562 nan 8.270 nan 0.000 0.424 232 Y N -0.117 120.185 120.300 0.002 0.000 2.224 232 Y HA -0.218 4.332 4.550 0.000 0.000 0.289 232 Y C 2.293 178.193 175.900 -0.000 0.000 1.146 232 Y CA 0.878 58.981 58.100 0.005 0.000 1.182 232 Y CB -0.331 38.133 38.460 0.006 0.000 0.983 232 Y HN -0.073 nan 8.280 nan 0.000 0.524 233 V N -0.901 119.106 119.914 0.155 0.000 2.343 233 V HA -0.320 3.800 4.120 0.000 0.000 0.247 233 V C 2.168 178.288 176.094 0.044 0.000 1.051 233 V CA 2.349 64.694 62.300 0.075 0.000 1.036 233 V CB -1.127 30.724 31.823 0.046 0.000 0.654 233 V HN 0.420 nan 8.190 nan 0.000 0.451 234 T N -0.636 113.938 114.554 0.033 0.000 2.614 234 T HA -0.288 4.062 4.350 0.000 0.000 0.263 234 T C 1.931 176.632 174.700 0.002 0.000 1.055 234 T CA 1.886 63.992 62.100 0.010 0.000 1.162 234 T CB -0.344 68.524 68.868 -0.001 0.000 0.863 234 T HN 0.511 nan 8.240 nan 0.000 0.414 235 Q N 0.161 119.952 119.800 -0.015 0.000 2.308 235 Q HA -0.104 4.236 4.340 0.000 0.000 0.209 235 Q C 2.099 178.101 176.000 0.003 0.000 0.985 235 Q CA 1.176 56.964 55.803 -0.025 0.000 0.881 235 Q CB -0.277 28.417 28.738 -0.073 0.000 0.917 235 Q HN 0.581 nan 8.270 nan 0.000 0.443 236 I N -0.190 120.395 120.570 0.026 0.000 2.480 236 I HA -0.151 4.019 4.170 0.000 0.000 0.251 236 I C 1.901 178.034 176.117 0.028 0.000 1.124 236 I CA 0.672 61.996 61.300 0.041 0.000 1.444 236 I CB -0.113 37.923 38.000 0.061 0.000 1.098 236 I HN 0.166 nan 8.210 nan 0.000 0.428 237 E N 0.680 120.891 120.200 0.019 0.000 2.204 237 E HA -0.233 4.117 4.350 0.000 0.000 0.194 237 E C 2.107 178.714 176.600 0.011 0.000 0.989 237 E CA 0.925 57.332 56.400 0.012 0.000 0.824 237 E CB 0.021 29.725 29.700 0.007 0.000 0.756 237 E HN 0.568 nan 8.360 nan 0.000 0.477 238 Q N 0.393 120.198 119.800 0.009 0.000 2.083 238 Q HA -0.140 4.200 4.340 0.000 0.000 0.198 238 Q C 1.997 178.004 176.000 0.011 0.000 0.969 238 Q CA 0.747 56.554 55.803 0.006 0.000 0.838 238 Q CB 0.055 28.793 28.738 0.001 0.000 0.900 238 Q HN 0.218 nan 8.270 nan 0.000 0.436 239 E N 1.477 121.686 120.200 0.016 0.000 2.136 239 E HA -0.243 4.107 4.350 0.000 0.000 0.202 239 E C 1.747 178.361 176.600 0.023 0.000 1.019 239 E CA 1.374 57.787 56.400 0.021 0.000 0.819 239 E CB -0.159 29.561 29.700 0.033 0.000 0.739 239 E HN 0.387 nan 8.360 nan 0.000 0.458 240 K N 0.822 121.237 120.400 0.024 0.000 1.973 240 K HA -0.136 4.184 4.320 0.000 0.000 0.210 240 K C 2.422 179.031 176.600 0.016 0.000 1.045 240 K CA 1.278 57.579 56.287 0.023 0.000 0.937 240 K CB -0.283 32.229 32.500 0.021 0.000 0.721 240 K HN 0.098 nan 8.250 nan 0.000 0.438 241 Q N 1.265 121.073 119.800 0.012 0.000 2.133 241 Q HA -0.197 4.143 4.340 0.000 0.000 0.208 241 Q C 0.333 176.338 176.000 0.008 0.000 0.991 241 Q CA 1.368 57.176 55.803 0.009 0.000 0.867 241 Q CB -0.230 28.512 28.738 0.006 0.000 0.911 241 Q HN 0.356 nan 8.270 nan 0.000 0.417 242 E N 1.340 121.545 120.200 0.009 0.000 2.778 242 E HA 0.003 4.353 4.350 0.000 0.000 0.318 242 E C -0.207 176.399 176.600 0.010 0.000 1.309 242 E CA 0.010 56.414 56.400 0.008 0.000 1.419 242 E CB -0.134 29.570 29.700 0.007 0.000 1.150 242 E HN 0.182 nan 8.360 nan 0.000 0.492 243 Q N 0.000 119.806 119.800 0.009 0.000 2.315 243 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 243 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 243 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481