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 3nzw_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 0.000 174.940 174.900 0.067 0.000 0.946 7 G CA 0.000 45.128 45.100 0.047 0.000 0.502 8 Y N 3.827 124.113 120.300 -0.024 0.000 2.569 8 Y HA 0.415 4.965 4.550 -0.000 0.000 0.332 8 Y C 0.327 176.206 175.900 -0.035 0.000 1.120 8 Y CA 0.267 58.351 58.100 -0.026 0.000 1.416 8 Y CB 0.949 39.394 38.460 -0.026 0.000 1.210 8 Y HN 0.297 nan 8.280 nan 0.000 0.528 9 D N 4.633 124.737 120.400 -0.494 0.000 2.712 9 D HA 0.060 4.700 4.640 0.000 0.000 0.300 9 D C -0.111 175.921 176.300 -0.446 0.000 1.521 9 D CA -0.392 53.391 54.000 -0.363 0.000 0.790 9 D CB -0.123 40.565 40.800 -0.187 0.000 1.155 9 D HN 0.350 nan 8.370 nan 0.000 0.456 10 R N 0.962 120.982 120.500 -0.801 0.000 2.585 10 R HA 0.328 4.668 4.340 0.000 0.000 0.275 10 R C -0.116 176.031 176.300 -0.255 0.000 1.018 10 R CA 0.091 55.898 56.100 -0.488 0.000 1.072 10 R CB 0.788 30.779 30.300 -0.516 0.000 0.953 10 R HN 0.258 nan 8.270 nan 0.000 0.419 11 A N 6.239 128.967 122.820 -0.154 0.000 2.457 11 A HA 0.137 4.457 4.320 0.000 0.000 0.298 11 A C 1.334 178.877 177.584 -0.069 0.000 1.288 11 A CA -0.180 51.796 52.037 -0.103 0.000 0.956 11 A CB -0.030 18.922 19.000 -0.079 0.000 1.135 11 A HN 0.830 nan 8.150 nan 0.000 0.535 12 L N 1.739 122.930 121.223 -0.054 0.000 2.202 12 L HA -0.001 4.339 4.340 0.000 0.000 0.205 12 L C 1.781 178.626 176.870 -0.042 0.000 1.083 12 L CA 0.613 55.444 54.840 -0.016 0.000 0.790 12 L CB -0.288 41.783 42.059 0.021 0.000 0.942 12 L HN 0.652 nan 8.230 nan 0.000 0.452 13 S N -0.323 115.330 115.700 -0.080 0.000 3.161 13 S HA 0.002 4.472 4.470 0.000 0.000 0.214 13 S C 0.140 174.619 174.600 -0.202 0.000 1.105 13 S CA -0.243 57.877 58.200 -0.133 0.000 1.369 13 S CB -0.090 63.030 63.200 -0.133 0.000 0.959 13 S HN 0.407 nan 8.310 nan 0.000 0.572 14 D N 1.320 121.809 120.400 0.148 0.000 2.937 14 D HA -0.011 4.629 4.640 0.000 0.000 0.218 14 D C -0.714 175.797 176.300 0.353 0.000 1.082 14 D CA 0.646 54.708 54.000 0.102 0.000 1.387 14 D CB -1.366 39.436 40.800 0.003 0.000 1.187 14 D HN 0.131 nan 8.370 nan 0.000 0.449 15 F N -0.363 119.532 119.950 -0.092 0.000 2.619 15 F HA 0.381 4.908 4.527 0.000 0.000 0.308 15 F C 0.281 175.992 175.800 -0.149 0.000 1.097 15 F CA -1.179 56.742 58.000 -0.131 0.000 0.953 15 F CB 1.749 40.693 39.000 -0.094 0.000 1.287 15 F HN -0.028 nan 8.300 nan 0.000 0.446 16 S N 0.427 116.111 115.700 -0.027 0.000 2.704 16 S HA 0.576 5.046 4.470 0.000 0.000 0.305 16 S C -2.479 172.091 174.600 -0.050 0.000 1.107 16 S CA -1.672 56.477 58.200 -0.086 0.000 0.993 16 S CB 1.886 64.889 63.200 -0.329 0.000 1.110 16 S HN 0.348 nan 8.310 nan 0.000 0.534 17 P HA -0.082 nan 4.420 nan 0.000 0.245 17 P C 0.659 177.904 177.300 -0.091 0.000 1.203 17 P CA 0.691 63.769 63.100 -0.037 0.000 0.754 17 P CB -0.382 31.316 31.700 -0.004 0.000 0.896 18 E N 0.299 120.450 120.200 -0.082 0.000 2.518 18 E HA -0.305 4.045 4.350 0.000 0.000 0.245 18 E C 1.249 177.746 176.600 -0.171 0.000 1.261 18 E CA 0.598 56.943 56.400 -0.093 0.000 0.993 18 E CB -1.369 28.285 29.700 -0.076 0.000 0.923 18 E HN 0.368 nan 8.360 nan 0.000 0.621 19 G N 0.132 108.826 108.800 -0.178 0.000 2.309 19 G HA2 -0.336 3.624 3.960 0.000 0.000 0.286 19 G HA3 -0.336 3.624 3.960 0.000 0.000 0.286 19 G C -0.154 174.863 174.900 0.196 0.000 1.002 19 G CA 1.116 46.205 45.100 -0.017 0.000 0.786 19 G HN 0.680 nan 8.290 nan 0.000 0.511 20 H N -1.507 117.493 119.070 -0.117 0.000 2.567 20 H HA 0.617 5.173 4.556 0.000 0.000 0.345 20 H C 0.154 175.215 175.328 -0.445 0.000 1.169 20 H CA -1.138 54.746 56.048 -0.274 0.000 1.227 20 H CB 1.578 31.066 29.762 -0.455 0.000 1.607 20 H HN 0.108 nan 8.280 nan 0.000 0.534 21 I N 3.082 123.481 120.570 -0.286 0.000 2.460 21 I HA -0.006 4.164 4.170 0.000 0.000 0.277 21 I C -0.004 175.922 176.117 -0.318 0.000 1.057 21 I CA -0.283 60.794 61.300 -0.372 0.000 1.179 21 I CB 0.449 38.230 38.000 -0.366 0.000 1.329 21 I HN 0.565 nan 8.210 nan 0.000 0.478 22 F N 2.331 122.125 119.950 -0.260 0.000 2.192 22 F HA -0.216 4.311 4.527 0.000 0.000 0.301 22 F C 2.461 177.793 175.800 -0.781 0.000 1.079 22 F CA 1.225 58.858 58.000 -0.612 0.000 1.303 22 F CB -0.442 38.137 39.000 -0.703 0.000 1.024 22 F HN 0.495 nan 8.300 nan 0.000 0.494 23 Q N -0.044 119.614 119.800 -0.238 0.000 2.167 23 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 23 Q C 2.589 178.557 176.000 -0.054 0.000 0.970 23 Q CA 1.108 56.840 55.803 -0.120 0.000 0.855 23 Q CB -0.713 27.997 28.738 -0.046 0.000 0.911 23 Q HN 0.330 nan 8.270 nan 0.000 0.438 24 V N 0.379 120.245 119.914 -0.079 0.000 2.488 24 V HA -0.180 3.940 4.120 0.000 0.000 0.246 24 V C 2.121 178.220 176.094 0.008 0.000 1.046 24 V CA 1.527 63.811 62.300 -0.027 0.000 1.053 24 V CB -0.357 31.434 31.823 -0.053 0.000 0.679 24 V HN 0.277 nan 8.190 nan 0.000 0.458 25 E N -0.495 119.693 120.200 -0.021 0.000 2.051 25 E HA -0.193 4.157 4.350 0.000 0.000 0.192 25 E C 2.153 178.893 176.600 0.234 0.000 0.991 25 E CA 1.458 57.901 56.400 0.072 0.000 0.799 25 E CB -0.132 29.630 29.700 0.103 0.000 0.748 25 E HN 0.654 nan 8.360 nan 0.000 0.449 26 Y N -0.277 120.079 120.300 0.093 0.000 2.439 26 Y HA 0.046 4.596 4.550 0.000 0.000 0.292 26 Y C 2.062 177.987 175.900 0.043 0.000 1.130 26 Y CA 0.547 58.682 58.100 0.058 0.000 1.254 26 Y CB -1.061 37.431 38.460 0.052 0.000 1.000 26 Y HN 0.093 nan 8.280 nan 0.000 0.554 27 A N 0.059 122.994 122.820 0.190 0.000 1.930 27 A HA -0.125 4.195 4.320 0.000 0.000 0.217 27 A C 2.377 180.024 177.584 0.106 0.000 1.175 27 A CA 1.149 53.260 52.037 0.122 0.000 0.627 27 A CB -1.013 18.041 19.000 0.090 0.000 0.815 27 A HN 0.436 nan 8.150 nan 0.000 0.443 28 L N -0.509 120.776 121.223 0.103 0.000 2.083 28 L HA -0.159 4.181 4.340 0.000 0.000 0.209 28 L C 2.485 179.400 176.870 0.074 0.000 1.083 28 L CA 1.082 55.969 54.840 0.079 0.000 0.752 28 L CB -0.359 41.741 42.059 0.069 0.000 0.899 28 L HN 0.353 nan 8.230 nan 0.000 0.433 29 E N -0.058 120.199 120.200 0.095 0.000 2.204 29 E HA -0.185 4.165 4.350 0.000 0.000 0.195 29 E C 2.172 178.797 176.600 0.043 0.000 0.990 29 E CA 1.218 57.655 56.400 0.061 0.000 0.821 29 E CB -0.139 29.591 29.700 0.049 0.000 0.750 29 E HN 0.480 nan 8.360 nan 0.000 0.477 30 A N 0.656 123.512 122.820 0.059 0.000 2.014 30 A HA -0.061 4.259 4.320 0.000 0.000 0.218 30 A C 2.523 180.139 177.584 0.053 0.000 1.163 30 A CA 0.844 52.912 52.037 0.051 0.000 0.652 30 A CB -0.256 18.781 19.000 0.062 0.000 0.808 30 A HN 0.126 nan 8.150 nan 0.000 0.449 31 V N 0.299 120.247 119.914 0.056 0.000 2.323 31 V HA -0.226 3.894 4.120 0.000 0.000 0.244 31 V C 2.312 178.420 176.094 0.023 0.000 1.041 31 V CA 2.122 64.453 62.300 0.050 0.000 1.025 31 V CB -0.644 31.207 31.823 0.047 0.000 0.656 31 V HN 0.529 nan 8.190 nan 0.000 0.451 32 K N 0.207 120.617 120.400 0.017 0.000 2.152 32 K HA -0.233 4.087 4.320 0.000 0.000 0.206 32 K C 2.291 178.889 176.600 -0.004 0.000 1.048 32 K CA 1.623 57.911 56.287 0.002 0.000 0.933 32 K CB -0.264 32.239 32.500 0.006 0.000 0.721 32 K HN 0.362 nan 8.250 nan 0.000 0.447 33 R N 1.348 121.851 120.500 0.004 0.000 2.193 33 R HA -0.021 4.319 4.340 0.000 0.000 0.213 33 R C 0.766 177.065 176.300 -0.002 0.000 1.055 33 R CA 0.488 56.588 56.100 -0.000 0.000 0.995 33 R CB -0.034 30.268 30.300 0.004 0.000 0.893 33 R HN 0.105 nan 8.270 nan 0.000 0.459 34 G N 0.602 109.405 108.800 0.005 0.000 2.569 34 G HA2 0.114 4.074 3.960 0.000 0.000 0.249 34 G HA3 0.114 4.074 3.960 0.000 0.000 0.249 34 G C -0.332 174.541 174.900 -0.044 0.000 1.216 34 G CA -0.071 45.027 45.100 -0.003 0.000 0.845 34 G HN 0.379 nan 8.290 nan 0.000 0.568 35 T N -2.108 112.403 114.554 -0.072 0.000 2.906 35 T HA 0.103 4.453 4.350 0.000 0.000 0.320 35 T C 0.757 175.385 174.700 -0.120 0.000 1.088 35 T CA -0.481 61.561 62.100 -0.096 0.000 1.120 35 T CB 0.534 69.331 68.868 -0.118 0.000 1.000 35 T HN 0.690 nan 8.240 nan 0.000 0.550 36 C N 2.701 121.936 119.300 -0.108 0.000 2.652 36 C HA 0.687 5.147 4.460 0.000 0.000 0.412 36 C C 0.559 175.465 174.990 -0.140 0.000 1.294 36 C CA 0.224 59.174 59.018 -0.113 0.000 2.127 36 C CB -1.414 26.268 27.740 -0.096 0.000 2.691 36 C HN 1.220 nan 8.230 nan 0.000 0.615 37 A N 4.561 127.296 122.820 -0.142 0.000 2.449 37 A HA 0.792 5.112 4.320 0.000 0.000 0.302 37 A C -0.960 176.546 177.584 -0.131 0.000 1.048 37 A CA -0.408 51.539 52.037 -0.150 0.000 0.708 37 A CB 1.593 20.486 19.000 -0.179 0.000 1.274 37 A HN 1.701 nan 8.150 nan 0.000 0.410 38 V N 0.498 120.343 119.914 -0.115 0.000 3.114 38 V HA 0.955 5.075 4.120 0.000 0.000 0.308 38 V C -0.244 175.798 176.094 -0.086 0.000 1.168 38 V CA 0.392 62.629 62.300 -0.104 0.000 1.015 38 V CB 2.409 34.184 31.823 -0.080 0.000 1.050 38 V HN 1.872 nan 8.190 nan 0.000 0.433 39 G N 3.015 111.765 108.800 -0.083 0.000 2.740 39 G HA2 0.673 4.633 3.960 0.000 0.000 0.296 39 G HA3 0.673 4.633 3.960 0.000 0.000 0.296 39 G C -1.378 173.497 174.900 -0.042 0.000 1.439 39 G CA 0.041 45.106 45.100 -0.058 0.000 1.066 39 G HN 1.586 nan 8.290 nan 0.000 0.527 40 V N -0.508 119.408 119.914 0.003 0.000 2.709 40 V HA 0.844 4.964 4.120 0.000 0.000 0.308 40 V C -0.490 175.658 176.094 0.090 0.000 1.062 40 V CA -1.385 60.945 62.300 0.050 0.000 0.901 40 V CB 1.832 33.748 31.823 0.154 0.000 1.003 40 V HN 0.945 nan 8.190 nan 0.000 0.425 41 K N 3.183 123.656 120.400 0.121 0.000 2.213 41 K HA 0.787 5.107 4.320 0.000 0.000 0.270 41 K C 0.296 177.025 176.600 0.214 0.000 1.002 41 K CA -0.131 56.231 56.287 0.125 0.000 0.868 41 K CB 1.912 34.442 32.500 0.050 0.000 1.093 41 K HN 0.982 nan 8.250 nan 0.000 0.454 42 G N 1.691 110.588 108.800 0.162 0.000 2.504 42 G HA2 0.012 3.972 3.960 0.000 0.000 0.257 42 G HA3 0.012 3.972 3.960 0.000 0.000 0.257 42 G C 0.232 175.212 174.900 0.133 0.000 1.451 42 G CA -0.523 44.660 45.100 0.139 0.000 1.059 42 G HN 0.752 nan 8.290 nan 0.000 0.550 43 K N -0.276 120.187 120.400 0.105 0.000 2.323 43 K HA 0.011 4.331 4.320 0.000 0.000 0.197 43 K C 0.744 177.424 176.600 0.133 0.000 1.043 43 K CA 0.961 57.307 56.287 0.099 0.000 0.997 43 K CB 0.045 32.581 32.500 0.060 0.000 0.807 43 K HN 0.561 nan 8.250 nan 0.000 0.497 44 N N 0.130 118.920 118.700 0.150 0.000 2.307 44 N HA 0.051 4.791 4.740 0.000 0.000 0.248 44 N C -0.405 175.251 175.510 0.244 0.000 1.322 44 N CA -0.197 52.946 53.050 0.156 0.000 0.861 44 N CB -0.471 38.052 38.487 0.061 0.000 1.303 44 N HN 0.261 nan 8.380 nan 0.000 0.498 45 C N -2.234 117.282 119.300 0.359 0.000 3.211 45 C HA 0.828 5.288 4.460 0.000 0.000 0.350 45 C C -1.570 173.574 174.990 0.257 0.000 1.413 45 C CA -0.705 58.569 59.018 0.427 0.000 1.203 45 C CB 1.237 29.111 27.740 0.223 0.000 1.506 45 C HN -0.072 nan 8.230 nan 0.000 0.448 46 V N 0.849 120.870 119.914 0.180 0.000 2.760 46 V HA 0.765 4.885 4.120 0.000 0.000 0.309 46 V C -0.576 175.553 176.094 0.059 0.000 1.077 46 V CA -0.387 61.947 62.300 0.056 0.000 0.910 46 V CB 1.633 33.417 31.823 -0.064 0.000 1.008 46 V HN 0.958 nan 8.190 nan 0.000 0.424 47 V N 5.161 125.097 119.914 0.037 0.000 2.555 47 V HA 0.579 4.699 4.120 0.000 0.000 0.302 47 V C -0.522 175.566 176.094 -0.011 0.000 1.038 47 V CA -0.594 61.714 62.300 0.013 0.000 0.887 47 V CB 2.010 33.836 31.823 0.005 0.000 0.991 47 V HN 0.654 nan 8.190 nan 0.000 0.434 48 L N 3.716 124.924 121.223 -0.025 0.000 2.349 48 L HA 0.806 5.146 4.340 0.000 0.000 0.278 48 L C 0.379 177.214 176.870 -0.059 0.000 0.996 48 L CA -0.290 54.525 54.840 -0.042 0.000 0.825 48 L CB 1.910 43.947 42.059 -0.037 0.000 1.243 48 L HN 0.809 nan 8.230 nan 0.000 0.412 49 G N 2.029 110.786 108.800 -0.072 0.000 2.495 49 G HA2 0.652 4.612 3.960 0.000 0.000 0.318 49 G HA3 0.652 4.612 3.960 0.000 0.000 0.318 49 G C -1.185 173.654 174.900 -0.100 0.000 1.257 49 G CA -0.270 44.779 45.100 -0.084 0.000 0.962 49 G HN 0.616 nan 8.290 nan 0.000 0.483 50 C N 0.604 119.841 119.300 -0.106 0.000 2.898 50 C HA 0.716 5.176 4.460 0.000 0.000 0.304 50 C C 0.054 174.978 174.990 -0.111 0.000 1.237 50 C CA -0.947 57.994 59.018 -0.128 0.000 1.529 50 C CB 1.662 29.309 27.740 -0.155 0.000 2.021 50 C HN 0.964 nan 8.230 nan 0.000 0.474 51 E N 1.011 121.143 120.200 -0.114 0.000 2.250 51 E HA 0.663 5.013 4.350 0.000 0.000 0.269 51 E C -0.954 175.593 176.600 -0.087 0.000 1.018 51 E CA -0.668 55.676 56.400 -0.092 0.000 0.873 51 E CB 1.019 30.667 29.700 -0.087 0.000 1.134 51 E HN 0.551 nan 8.360 nan 0.000 0.403 52 R N 1.896 122.356 120.500 -0.067 0.000 2.360 52 R HA 0.293 4.633 4.340 0.000 0.000 0.318 52 R C 0.040 176.313 176.300 -0.045 0.000 0.950 52 R CA -0.809 55.258 56.100 -0.056 0.000 0.837 52 R CB 1.590 31.864 30.300 -0.044 0.000 1.165 52 R HN 0.503 nan 8.270 nan 0.000 0.458 53 R N 0.789 121.264 120.500 -0.042 0.000 2.924 53 R HA -0.025 4.315 4.340 0.000 0.000 0.272 53 R C -0.240 176.045 176.300 -0.025 0.000 1.012 53 R CA 0.803 56.884 56.100 -0.032 0.000 1.171 53 R CB 0.446 30.730 30.300 -0.026 0.000 1.086 53 R HN 0.533 nan 8.270 nan 0.000 0.489 54 S N -0.446 115.242 115.700 -0.021 0.000 3.093 54 S HA 0.064 4.534 4.470 0.000 0.000 0.251 54 S C 0.488 175.080 174.600 -0.013 0.000 0.905 54 S CA -0.412 57.778 58.200 -0.017 0.000 1.124 54 S CB 0.956 64.145 63.200 -0.018 0.000 1.124 54 S HN 0.705 nan 8.310 nan 0.000 0.574 55 T N 2.145 116.692 114.554 -0.012 0.000 2.833 55 T HA 0.089 4.439 4.350 0.000 0.000 0.269 55 T C 0.230 174.926 174.700 -0.008 0.000 1.054 55 T CA 1.028 63.122 62.100 -0.010 0.000 1.135 55 T CB 0.010 68.873 68.868 -0.008 0.000 0.869 55 T HN 0.162 nan 8.240 nan 0.000 0.466 56 L N 1.085 122.304 121.223 -0.007 0.000 2.470 56 L HA 0.537 4.877 4.340 0.000 0.000 0.268 56 L C -0.612 176.254 176.870 -0.006 0.000 0.964 56 L CA -0.861 53.975 54.840 -0.005 0.000 0.839 56 L CB 1.998 44.054 42.059 -0.003 0.000 1.276 56 L HN -0.128 nan 8.230 nan 0.000 0.403 57 K N 4.278 124.674 120.400 -0.006 0.000 2.502 57 K HA 0.611 4.931 4.320 0.000 0.000 0.254 57 K C -0.711 175.887 176.600 -0.004 0.000 0.947 57 K CA -0.393 55.891 56.287 -0.006 0.000 0.834 57 K CB 1.595 34.091 32.500 -0.007 0.000 1.112 57 K HN 0.490 nan 8.250 nan 0.000 0.427 58 L N 3.079 124.300 121.223 -0.003 0.000 4.886 58 L HA 0.040 4.380 4.340 0.000 0.000 0.518 58 L C -0.837 176.032 176.870 -0.001 0.000 0.845 58 L CA 0.361 55.200 54.840 -0.002 0.000 2.020 58 L CB -0.503 41.555 42.059 -0.002 0.000 1.591 58 L HN 0.637 nan 8.230 nan 0.000 0.535 59 Q N 0.036 119.835 119.800 -0.001 0.000 2.443 59 Q HA 0.294 4.634 4.340 0.000 0.000 0.232 59 Q C -0.336 175.664 176.000 0.001 0.000 1.026 59 Q CA -0.038 55.765 55.803 0.000 0.000 0.924 59 Q CB 0.805 29.543 28.738 0.000 0.000 1.256 59 Q HN 0.164 nan 8.270 nan 0.000 0.519 60 D N 0.934 121.335 120.400 0.002 0.000 2.467 60 D HA 0.038 4.678 4.640 0.000 0.000 0.220 60 D C -0.089 176.213 176.300 0.003 0.000 1.103 60 D CA -0.392 53.610 54.000 0.003 0.000 0.886 60 D CB 0.573 41.376 40.800 0.004 0.000 1.025 60 D HN 0.546 nan 8.370 nan 0.000 0.514 61 T N 2.167 116.723 114.554 0.002 0.000 3.989 61 T HA -0.103 4.247 4.350 0.000 0.000 0.258 61 T C 2.148 176.851 174.700 0.004 0.000 1.089 61 T CA 0.131 62.231 62.100 0.002 0.000 0.968 61 T CB -1.442 67.425 68.868 -0.000 0.000 1.114 61 T HN 0.644 nan 8.240 nan 0.000 0.622 62 I N -1.543 119.031 120.570 0.008 0.000 2.482 62 I HA -0.288 3.882 4.170 0.000 0.000 0.253 62 I C 0.679 176.803 176.117 0.012 0.000 0.964 62 I CA 1.311 62.616 61.300 0.010 0.000 1.343 62 I CB -2.439 35.566 38.000 0.009 0.000 1.017 62 I HN 0.212 nan 8.210 nan 0.000 0.446 63 T N 5.541 120.102 114.554 0.011 0.000 2.822 63 T HA 0.140 4.489 4.350 0.000 0.000 0.288 63 T C -1.800 172.911 174.700 0.020 0.000 0.991 63 T CA -0.499 61.609 62.100 0.014 0.000 1.176 63 T CB -0.132 68.742 68.868 0.011 0.000 0.951 63 T HN 0.418 nan 8.240 nan 0.000 0.526 64 P HA 0.004 nan 4.420 nan 0.000 0.259 64 P C 0.126 177.452 177.300 0.043 0.000 1.163 64 P CA -0.062 63.062 63.100 0.039 0.000 0.760 64 P CB 0.298 32.029 31.700 0.051 0.000 0.762 65 S N 2.251 117.974 115.700 0.038 0.000 2.614 65 S HA 0.215 4.685 4.470 0.000 0.000 0.265 65 S C 1.145 175.772 174.600 0.046 0.000 1.303 65 S CA -0.437 57.779 58.200 0.026 0.000 1.000 65 S CB 1.473 64.683 63.200 0.016 0.000 0.935 65 S HN 0.271 nan 8.310 nan 0.000 0.551 66 K N 0.385 120.781 120.400 -0.006 0.000 2.186 66 K HA 0.249 4.569 4.320 0.000 0.000 0.202 66 K C -0.041 176.557 176.600 -0.004 0.000 1.052 66 K CA 0.419 56.672 56.287 -0.056 0.000 0.965 66 K CB -0.202 32.174 32.500 -0.207 0.000 0.746 66 K HN 0.567 nan 8.250 nan 0.000 0.457 67 V N 1.485 121.398 119.914 -0.002 0.000 2.432 67 V HA 0.267 4.387 4.120 0.000 0.000 0.275 67 V C -0.487 175.633 176.094 0.042 0.000 1.043 67 V CA -0.537 61.772 62.300 0.015 0.000 0.925 67 V CB 1.446 33.264 31.823 -0.008 0.000 0.985 67 V HN 0.066 nan 8.190 nan 0.000 0.466 68 S N 4.537 120.270 115.700 0.056 0.000 2.500 68 S HA 0.494 4.964 4.470 0.000 0.000 0.301 68 S C -0.460 174.153 174.600 0.022 0.000 1.092 68 S CA -0.986 57.240 58.200 0.044 0.000 1.030 68 S CB 1.490 64.722 63.200 0.055 0.000 1.031 68 S HN 0.645 nan 8.310 nan 0.000 0.483 69 K N 2.408 122.817 120.400 0.016 0.000 2.297 69 K HA 0.287 4.607 4.320 0.000 0.000 0.286 69 K C 0.393 176.992 176.600 -0.001 0.000 1.053 69 K CA -0.442 55.849 56.287 0.007 0.000 0.940 69 K CB 0.490 33.000 32.500 0.017 0.000 1.019 69 K HN 0.430 nan 8.250 nan 0.000 0.475 70 I N 0.927 121.484 120.570 -0.021 0.000 2.494 70 I HA 0.006 4.176 4.170 0.000 0.000 0.250 70 I C 0.762 176.873 176.117 -0.009 0.000 1.112 70 I CA 1.106 62.392 61.300 -0.024 0.000 1.438 70 I CB -0.449 37.523 38.000 -0.048 0.000 1.111 70 I HN 0.667 nan 8.210 nan 0.000 0.431 71 D N -1.110 119.283 120.400 -0.012 0.000 2.752 71 D HA 0.157 4.797 4.640 0.000 0.000 0.313 71 D C 0.820 177.179 176.300 0.098 0.000 1.225 71 D CA 0.211 54.251 54.000 0.067 0.000 0.976 71 D CB 1.547 42.444 40.800 0.162 0.000 1.443 71 D HN -0.082 nan 8.370 nan 0.000 0.515 72 S N -0.411 115.398 115.700 0.181 0.000 2.507 72 S HA -0.151 4.319 4.470 0.000 0.000 0.235 72 S C 1.198 175.924 174.600 0.210 0.000 0.988 72 S CA 1.167 59.459 58.200 0.154 0.000 0.944 72 S CB -0.501 62.769 63.200 0.116 0.000 0.762 72 S HN 0.606 nan 8.310 nan 0.000 0.526 73 H N -0.556 118.544 119.070 0.051 0.000 2.923 73 H HA 0.562 5.118 4.556 0.000 0.000 0.268 73 H C -0.386 174.997 175.328 0.092 0.000 1.148 73 H CA -0.409 55.691 56.048 0.088 0.000 1.146 73 H CB -0.361 29.456 29.762 0.091 0.000 1.607 73 H HN 0.300 nan 8.280 nan 0.000 0.566 74 V N 1.609 121.329 119.914 -0.324 0.000 2.808 74 V HA 0.496 4.616 4.120 0.000 0.000 0.308 74 V C -0.013 176.009 176.094 -0.120 0.000 1.099 74 V CA -0.898 61.233 62.300 -0.282 0.000 0.920 74 V CB 2.055 33.614 31.823 -0.440 0.000 1.014 74 V HN 0.239 nan 8.190 nan 0.000 0.425 75 V N 2.021 121.894 119.914 -0.067 0.000 3.074 75 V HA 0.870 4.990 4.120 0.000 0.000 0.314 75 V C -0.931 175.153 176.094 -0.017 0.000 1.117 75 V CA -0.974 61.310 62.300 -0.027 0.000 1.014 75 V CB 2.207 34.027 31.823 -0.005 0.000 1.057 75 V HN 0.893 nan 8.190 nan 0.000 0.438 76 L N 2.626 123.852 121.223 0.006 0.000 2.438 76 L HA 0.852 5.192 4.340 0.000 0.000 0.270 76 L C -0.217 176.697 176.870 0.073 0.000 0.972 76 L CA -0.006 54.850 54.840 0.026 0.000 0.831 76 L CB 2.121 44.188 42.059 0.013 0.000 1.273 76 L HN 1.164 nan 8.230 nan 0.000 0.405 77 S N 2.959 118.702 115.700 0.071 0.000 2.677 77 S HA 0.893 5.363 4.470 0.000 0.000 0.304 77 S C -0.702 173.987 174.600 0.148 0.000 1.108 77 S CA -0.585 57.656 58.200 0.068 0.000 0.944 77 S CB 2.117 65.286 63.200 -0.052 0.000 1.127 77 S HN 0.714 nan 8.310 nan 0.000 0.511 78 F N -2.127 117.793 119.950 -0.050 0.000 2.817 78 F HA 0.853 5.380 4.527 0.000 0.000 0.317 78 F C -1.359 174.413 175.800 -0.046 0.000 1.168 78 F CA -0.887 57.082 58.000 -0.052 0.000 0.911 78 F CB 1.128 40.098 39.000 -0.051 0.000 1.337 78 F HN 0.571 nan 8.300 nan 0.000 0.464 79 S N 0.324 116.082 115.700 0.096 0.000 2.575 79 S HA 0.871 5.341 4.470 0.000 0.000 0.278 79 S C -0.212 174.522 174.600 0.224 0.000 1.139 79 S CA -0.158 58.049 58.200 0.011 0.000 0.954 79 S CB 1.178 64.351 63.200 -0.044 0.000 1.054 79 S HN 1.725 nan 8.310 nan 0.000 0.483 80 G N 1.669 110.609 108.800 0.232 0.000 2.260 80 G HA2 0.063 4.023 3.960 0.000 0.000 0.250 80 G HA3 0.063 4.023 3.960 0.000 0.000 0.250 80 G C -1.711 173.324 174.900 0.225 0.000 1.340 80 G CA -1.165 44.055 45.100 0.200 0.000 1.056 80 G HN 0.671 nan 8.290 nan 0.000 0.471 81 L N 1.813 123.119 121.223 0.138 0.000 2.477 81 L HA 0.163 4.503 4.340 0.000 0.000 0.272 81 L C 1.720 178.627 176.870 0.063 0.000 1.157 81 L CA -0.047 54.848 54.840 0.092 0.000 0.889 81 L CB 0.316 42.403 42.059 0.047 0.000 1.158 81 L HN 0.664 nan 8.230 nan 0.000 0.473 82 N N 2.579 121.345 118.700 0.110 0.000 2.084 82 N HA -0.175 4.565 4.740 0.000 0.000 0.190 82 N C 1.859 177.328 175.510 -0.069 0.000 1.030 82 N CA 1.113 54.205 53.050 0.070 0.000 0.849 82 N CB 0.054 38.633 38.487 0.154 0.000 1.012 82 N HN 0.830 nan 8.380 nan 0.000 0.423 83 A N 1.621 124.428 122.820 -0.021 0.000 1.908 83 A HA -0.207 4.113 4.320 0.000 0.000 0.218 83 A C 1.679 179.236 177.584 -0.045 0.000 1.181 83 A CA 1.779 53.800 52.037 -0.028 0.000 0.627 83 A CB -0.437 18.559 19.000 -0.008 0.000 0.818 83 A HN 0.151 nan 8.150 nan 0.000 0.445 84 D N -0.025 120.355 120.400 -0.034 0.000 2.097 84 D HA -0.138 4.502 4.640 0.000 0.000 0.195 84 D C 2.504 178.769 176.300 -0.058 0.000 0.989 84 D CA 1.904 55.928 54.000 0.041 0.000 0.827 84 D CB -0.433 40.438 40.800 0.117 0.000 0.966 84 D HN 0.582 nan 8.370 nan 0.000 0.456 85 S N 0.543 116.056 115.700 -0.312 0.000 2.402 85 S HA -0.205 4.265 4.470 0.000 0.000 0.233 85 S C 1.914 176.292 174.600 -0.370 0.000 1.030 85 S CA 0.769 58.622 58.200 -0.579 0.000 1.003 85 S CB -0.308 61.989 63.200 -1.505 0.000 0.813 85 S HN 0.195 nan 8.310 nan 0.000 0.477 86 R N 0.515 120.873 120.500 -0.237 0.000 2.083 86 R HA -0.015 4.325 4.340 0.000 0.000 0.237 86 R C 2.273 178.520 176.300 -0.089 0.000 1.137 86 R CA 1.614 57.637 56.100 -0.128 0.000 0.951 86 R CB -0.641 29.619 30.300 -0.067 0.000 0.851 86 R HN 0.417 nan 8.270 nan 0.000 0.434 87 I N 1.287 121.827 120.570 -0.051 0.000 2.163 87 I HA -0.274 3.896 4.170 0.000 0.000 0.243 87 I C 2.438 178.497 176.117 -0.095 0.000 1.085 87 I CA 1.518 62.819 61.300 0.001 0.000 1.347 87 I CB -1.100 36.992 38.000 0.153 0.000 1.044 87 I HN 0.200 nan 8.210 nan 0.000 0.408 88 L N 0.018 121.087 121.223 -0.256 0.000 2.083 88 L HA -0.188 4.152 4.340 0.000 0.000 0.209 88 L C 2.605 179.364 176.870 -0.186 0.000 1.083 88 L CA 1.243 55.864 54.840 -0.366 0.000 0.752 88 L CB -0.408 41.319 42.059 -0.553 0.000 0.899 88 L HN 0.146 nan 8.230 nan 0.000 0.433 89 I N -0.231 120.247 120.570 -0.154 0.000 2.252 89 I HA -0.264 3.906 4.170 0.000 0.000 0.245 89 I C 2.617 178.711 176.117 -0.038 0.000 1.102 89 I CA 1.079 62.327 61.300 -0.086 0.000 1.385 89 I CB -0.150 37.802 38.000 -0.079 0.000 1.064 89 I HN 0.237 nan 8.210 nan 0.000 0.414 90 E N 1.695 121.876 120.200 -0.031 0.000 2.051 90 E HA -0.234 4.116 4.350 0.000 0.000 0.192 90 E C 2.054 178.668 176.600 0.023 0.000 0.991 90 E CA 1.690 58.089 56.400 -0.001 0.000 0.799 90 E CB -0.079 29.625 29.700 0.006 0.000 0.748 90 E HN 0.272 nan 8.360 nan 0.000 0.449 91 K N -0.150 120.276 120.400 0.043 0.000 2.147 91 K HA -0.081 4.239 4.320 0.000 0.000 0.205 91 K C 2.142 178.841 176.600 0.164 0.000 1.049 91 K CA 1.042 57.406 56.287 0.128 0.000 0.936 91 K CB -0.187 32.413 32.500 0.167 0.000 0.722 91 K HN 0.220 nan 8.250 nan 0.000 0.446 92 A N 1.593 124.484 122.820 0.117 0.000 1.898 92 A HA -0.145 4.175 4.320 0.000 0.000 0.216 92 A C 2.071 179.649 177.584 -0.010 0.000 1.181 92 A CA 1.147 53.234 52.037 0.083 0.000 0.620 92 A CB -0.317 18.707 19.000 0.040 0.000 0.819 92 A HN 0.187 nan 8.150 nan 0.000 0.442 93 R N -0.677 119.821 120.500 -0.003 0.000 2.081 93 R HA -0.074 4.266 4.340 0.000 0.000 0.235 93 R C 2.012 178.302 176.300 -0.017 0.000 1.131 93 R CA 1.438 57.533 56.100 -0.008 0.000 0.960 93 R CB -0.499 29.801 30.300 -0.000 0.000 0.856 93 R HN 0.387 nan 8.270 nan 0.000 0.436 94 V N 0.929 120.833 119.914 -0.016 0.000 2.307 94 V HA -0.219 3.901 4.120 0.000 0.000 0.245 94 V C 2.216 178.269 176.094 -0.069 0.000 1.045 94 V CA 2.001 64.287 62.300 -0.023 0.000 1.024 94 V CB -0.425 31.398 31.823 0.001 0.000 0.651 94 V HN 0.280 nan 8.190 nan 0.000 0.449 95 E N 0.892 120.993 120.200 -0.164 0.000 2.153 95 E HA -0.170 4.180 4.350 0.000 0.000 0.194 95 E C 2.045 178.572 176.600 -0.120 0.000 0.988 95 E CA 1.570 57.796 56.400 -0.290 0.000 0.811 95 E CB -0.417 28.758 29.700 -0.874 0.000 0.746 95 E HN 0.523 nan 8.360 nan 0.000 0.466 96 A N 0.341 123.116 122.820 -0.076 0.000 1.873 96 A HA -0.184 4.136 4.320 0.000 0.000 0.215 96 A C 2.126 179.721 177.584 0.018 0.000 1.186 96 A CA 1.524 53.551 52.037 -0.017 0.000 0.616 96 A CB -0.488 18.511 19.000 -0.001 0.000 0.823 96 A HN 0.224 nan 8.150 nan 0.000 0.442 97 Q N -0.337 119.466 119.800 0.005 0.000 2.079 97 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 97 Q C 2.438 178.442 176.000 0.007 0.000 0.974 97 Q CA 1.614 57.423 55.803 0.010 0.000 0.840 97 Q CB -0.880 27.860 28.738 0.003 0.000 0.898 97 Q HN 0.637 nan 8.270 nan 0.000 0.430 98 S N 0.116 115.813 115.700 -0.005 0.000 2.382 98 S HA -0.201 4.269 4.470 0.000 0.000 0.228 98 S C 1.903 176.494 174.600 -0.016 0.000 1.027 98 S CA 1.197 59.388 58.200 -0.015 0.000 0.991 98 S CB -0.234 62.951 63.200 -0.026 0.000 0.823 98 S HN 0.475 nan 8.310 nan 0.000 0.469 99 H N 1.153 120.162 119.070 -0.102 0.000 2.357 99 H HA 0.058 4.614 4.556 0.000 0.000 0.301 99 H C 2.258 177.512 175.328 -0.124 0.000 1.082 99 H CA 1.683 57.640 56.048 -0.151 0.000 1.342 99 H CB -0.102 29.519 29.762 -0.235 0.000 1.389 99 H HN 0.416 nan 8.280 nan 0.000 0.511 100 R N -0.317 120.235 120.500 0.087 0.000 2.092 100 R HA -0.100 4.240 4.340 0.000 0.000 0.231 100 R C 2.466 178.749 176.300 -0.029 0.000 1.119 100 R CA 1.010 57.132 56.100 0.038 0.000 0.970 100 R CB -0.168 30.149 30.300 0.029 0.000 0.864 100 R HN 0.174 nan 8.270 nan 0.000 0.440 101 L N 0.636 121.838 121.223 -0.036 0.000 2.056 101 L HA -0.127 4.213 4.340 0.000 0.000 0.207 101 L C 2.210 179.038 176.870 -0.070 0.000 1.078 101 L CA 2.212 57.026 54.840 -0.044 0.000 0.749 101 L CB -0.551 41.489 42.059 -0.032 0.000 0.901 101 L HN 0.297 nan 8.230 nan 0.000 0.433 102 T N -4.686 109.801 114.554 -0.112 0.000 3.031 102 T HA 0.053 4.403 4.350 0.000 0.000 0.254 102 T C 1.596 176.192 174.700 -0.174 0.000 1.060 102 T CA 0.276 62.298 62.100 -0.130 0.000 1.135 102 T CB -0.150 68.639 68.868 -0.132 0.000 0.896 102 T HN 0.121 nan 8.240 nan 0.000 0.472 103 L N 0.770 121.830 121.223 -0.272 0.000 2.554 103 L HA 0.367 4.707 4.340 0.000 0.000 0.225 103 L C 0.744 177.526 176.870 -0.146 0.000 1.104 103 L CA 0.790 55.464 54.840 -0.277 0.000 0.866 103 L CB -1.295 40.435 42.059 -0.549 0.000 1.047 103 L HN 0.469 nan 8.230 nan 0.000 0.468 104 E N 1.217 121.354 120.200 -0.105 0.000 2.297 104 E HA -0.235 4.115 4.350 0.000 0.000 0.228 104 E C -0.453 176.125 176.600 -0.037 0.000 1.213 104 E CA 0.546 56.912 56.400 -0.056 0.000 0.712 104 E CB -0.768 28.902 29.700 -0.049 0.000 1.202 104 E HN 0.328 nan 8.360 nan 0.000 0.376 105 D N -1.003 119.390 120.400 -0.011 0.000 2.747 105 D HA 0.159 4.799 4.640 0.000 0.000 0.218 105 D C -2.756 173.595 176.300 0.084 0.000 1.230 105 D CA -1.240 52.769 54.000 0.015 0.000 0.774 105 D CB 1.470 42.283 40.800 0.022 0.000 1.667 105 D HN -0.221 nan 8.370 nan 0.000 0.499 106 P HA 0.140 nan 4.420 nan 0.000 0.272 106 P C 0.169 177.383 177.300 -0.143 0.000 1.240 106 P CA -0.550 62.508 63.100 -0.070 0.000 0.791 106 P CB 0.494 32.014 31.700 -0.300 0.000 0.978 107 V N -0.941 118.817 119.914 -0.260 0.000 2.963 107 V HA 0.259 4.379 4.120 0.000 0.000 0.306 107 V C 0.707 176.784 176.094 -0.028 0.000 1.077 107 V CA -0.134 61.868 62.300 -0.496 0.000 1.124 107 V CB -0.572 31.038 31.823 -0.356 0.000 0.987 107 V HN 0.763 nan 8.190 nan 0.000 0.487 108 T N 1.063 115.588 114.554 -0.049 0.000 2.816 108 T HA 0.403 4.753 4.350 0.000 0.000 0.282 108 T C 1.046 175.780 174.700 0.057 0.000 0.993 108 T CA -0.063 62.082 62.100 0.075 0.000 0.994 108 T CB 1.365 70.283 68.868 0.083 0.000 1.025 108 T HN 0.583 nan 8.240 nan 0.000 0.529 109 V N 0.701 120.645 119.914 0.050 0.000 2.515 109 V HA -0.082 4.038 4.120 0.000 0.000 0.250 109 V C 2.863 178.839 176.094 -0.197 0.000 1.058 109 V CA 1.780 64.068 62.300 -0.020 0.000 1.064 109 V CB -0.972 30.897 31.823 0.077 0.000 0.675 109 V HN 0.980 nan 8.190 nan 0.000 0.461 110 E N -0.020 120.046 120.200 -0.225 0.000 2.072 110 E HA -0.243 4.107 4.350 0.000 0.000 0.191 110 E C 2.169 178.588 176.600 -0.301 0.000 0.985 110 E CA 1.504 57.602 56.400 -0.503 0.000 0.801 110 E CB -0.232 29.361 29.700 -0.177 0.000 0.750 110 E HN 0.684 nan 8.360 nan 0.000 0.452 111 Y N 1.290 121.473 120.300 -0.194 0.000 2.097 111 Y HA -0.231 4.319 4.550 0.000 0.000 0.282 111 Y C 2.342 178.143 175.900 -0.166 0.000 1.152 111 Y CA 1.700 59.713 58.100 -0.146 0.000 1.136 111 Y CB -0.385 38.001 38.460 -0.124 0.000 0.975 111 Y HN 0.072 nan 8.280 nan 0.000 0.498 112 L N -0.201 121.021 121.223 -0.001 0.000 2.131 112 L HA -0.199 4.141 4.340 0.000 0.000 0.210 112 L C 1.912 178.679 176.870 -0.172 0.000 1.092 112 L CA 2.531 57.348 54.840 -0.038 0.000 0.759 112 L CB -1.286 40.753 42.059 -0.033 0.000 0.903 112 L HN 0.376 nan 8.230 nan 0.000 0.435 113 T N -0.446 113.919 114.554 -0.315 0.000 2.737 113 T HA -0.203 4.147 4.350 0.000 0.000 0.265 113 T C 1.891 176.194 174.700 -0.661 0.000 1.038 113 T CA 1.498 63.346 62.100 -0.421 0.000 1.144 113 T CB -0.188 68.361 68.868 -0.532 0.000 0.866 113 T HN 0.336 nan 8.240 nan 0.000 0.434 114 R N -0.220 119.784 120.500 -0.828 0.000 2.127 114 R HA -0.157 4.183 4.340 0.000 0.000 0.238 114 R C 2.238 178.205 176.300 -0.554 0.000 1.134 114 R CA 1.314 56.862 56.100 -0.920 0.000 0.975 114 R CB -0.437 29.497 30.300 -0.611 0.000 0.865 114 R HN 0.506 nan 8.270 nan 0.000 0.447 115 Y N 0.124 120.093 120.300 -0.551 0.000 2.184 115 Y HA -0.107 4.443 4.550 0.000 0.000 0.290 115 Y C 1.925 177.656 175.900 -0.282 0.000 1.129 115 Y CA 1.540 59.409 58.100 -0.386 0.000 1.144 115 Y CB -0.304 37.957 38.460 -0.332 0.000 0.995 115 Y HN -0.135 nan 8.280 nan 0.000 0.513 116 V N 0.803 120.502 119.914 -0.359 0.000 2.295 116 V HA -0.340 3.780 4.120 0.000 0.000 0.246 116 V C 2.712 178.561 176.094 -0.409 0.000 1.049 116 V CA 1.905 63.968 62.300 -0.395 0.000 1.024 116 V CB -1.664 30.017 31.823 -0.238 0.000 0.648 116 V HN 0.570 nan 8.190 nan 0.000 0.447 117 A N 0.550 123.154 122.820 -0.360 0.000 1.908 117 A HA -0.134 4.186 4.320 0.000 0.000 0.218 117 A C 2.436 179.897 177.584 -0.206 0.000 1.181 117 A CA 2.067 53.958 52.037 -0.243 0.000 0.627 117 A CB -1.288 17.561 19.000 -0.252 0.000 0.818 117 A HN 0.541 nan 8.150 nan 0.000 0.445 118 G N -0.609 108.022 108.800 -0.282 0.000 2.418 118 G HA2 -0.128 3.832 3.960 0.000 0.000 0.217 118 G HA3 -0.128 3.832 3.960 0.000 0.000 0.217 118 G C 1.501 176.291 174.900 -0.183 0.000 1.158 118 G CA 1.262 46.239 45.100 -0.206 0.000 0.771 118 G HN 0.338 nan 8.290 nan 0.000 0.545 119 V N 0.436 120.150 119.914 -0.333 0.000 2.343 119 V HA -0.249 3.871 4.120 0.000 0.000 0.247 119 V C 2.889 178.985 176.094 0.004 0.000 1.051 119 V CA 2.210 64.391 62.300 -0.198 0.000 1.036 119 V CB -0.585 30.984 31.823 -0.423 0.000 0.654 119 V HN 0.432 nan 8.190 nan 0.000 0.451 120 Q N -0.707 119.013 119.800 -0.133 0.000 2.050 120 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 120 Q C 2.469 178.556 176.000 0.145 0.000 0.980 120 Q CA 1.589 57.405 55.803 0.022 0.000 0.840 120 Q CB -0.304 28.384 28.738 -0.082 0.000 0.898 120 Q HN 0.546 nan 8.270 nan 0.000 0.424 121 Q N 1.371 121.209 119.800 0.063 0.000 2.061 121 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 121 Q C 2.021 178.078 176.000 0.094 0.000 0.984 121 Q CA 1.571 57.414 55.803 0.067 0.000 0.846 121 Q CB -0.206 28.553 28.738 0.035 0.000 0.902 121 Q HN 0.259 nan 8.270 nan 0.000 0.421 122 R N -0.835 119.732 120.500 0.111 0.000 2.117 122 R HA -0.187 4.153 4.340 0.000 0.000 0.243 122 R C 1.730 178.094 176.300 0.107 0.000 1.143 122 R CA 1.589 57.746 56.100 0.096 0.000 0.968 122 R CB -0.247 30.114 30.300 0.102 0.000 0.863 122 R HN 0.287 nan 8.270 nan 0.000 0.444 123 Y N -0.202 120.128 120.300 0.051 0.000 2.578 123 Y HA -0.058 4.492 4.550 -0.000 0.000 0.297 123 Y C 2.047 177.934 175.900 -0.022 0.000 1.176 123 Y CA 1.302 59.412 58.100 0.016 0.000 1.315 123 Y CB 0.175 38.652 38.460 0.029 0.000 1.031 123 Y HN 0.224 nan 8.280 nan 0.000 0.524 124 T N -3.145 111.469 114.554 0.101 0.000 3.040 124 T HA 0.015 4.365 4.350 0.000 0.000 0.250 124 T C 0.873 175.541 174.700 -0.055 0.000 1.058 124 T CA 0.189 62.296 62.100 0.013 0.000 0.988 124 T CB -0.014 68.857 68.868 0.005 0.000 0.993 124 T HN 0.464 nan 8.240 nan 0.000 0.519 125 Q N 0.459 120.231 119.800 -0.048 0.000 2.141 125 Q HA 0.474 4.814 4.340 0.000 0.000 0.295 125 Q C -1.151 174.803 176.000 -0.076 0.000 0.870 125 Q CA -0.578 55.182 55.803 -0.073 0.000 1.096 125 Q CB 0.715 29.418 28.738 -0.058 0.000 1.288 125 Q HN 0.182 nan 8.270 nan 0.000 0.418 126 S N 0.005 115.643 115.700 -0.103 0.000 2.513 126 S HA 0.759 5.229 4.470 0.000 0.000 0.299 126 S C 0.027 174.548 174.600 -0.132 0.000 1.087 126 S CA -0.461 57.661 58.200 -0.130 0.000 1.012 126 S CB 1.714 64.792 63.200 -0.204 0.000 1.044 126 S HN 0.499 nan 8.310 nan 0.000 0.485 127 G N 0.087 108.812 108.800 -0.125 0.000 2.483 127 G HA2 0.457 4.417 3.960 0.000 0.000 0.248 127 G HA3 0.457 4.417 3.960 0.000 0.000 0.248 127 G C 1.055 175.876 174.900 -0.132 0.000 1.248 127 G CA 0.156 45.172 45.100 -0.139 0.000 0.838 127 G HN 1.505 nan 8.290 nan 0.000 0.566 128 G N -0.919 107.801 108.800 -0.132 0.000 2.179 128 G HA2 0.017 3.977 3.960 0.000 0.000 0.260 128 G HA3 0.017 3.977 3.960 0.000 0.000 0.260 128 G C 0.348 175.327 174.900 0.133 0.000 0.977 128 G CA 0.979 46.114 45.100 0.057 0.000 0.641 128 G HN 2.185 nan 8.290 nan 0.000 0.533 129 V N -2.285 117.630 119.914 0.002 0.000 2.876 129 V HA 0.944 5.064 4.120 0.000 0.000 0.312 129 V C -0.032 176.056 176.094 -0.010 0.000 1.085 129 V CA -0.753 61.532 62.300 -0.025 0.000 0.945 129 V CB 1.731 33.452 31.823 -0.170 0.000 1.017 129 V HN 0.927 nan 8.190 nan 0.000 0.428 130 R N 2.682 123.181 120.500 -0.001 0.000 2.573 130 R HA 0.789 5.129 4.340 0.000 0.000 0.272 130 R C -2.771 173.514 176.300 -0.025 0.000 1.009 130 R CA -1.758 54.339 56.100 -0.006 0.000 1.059 130 R CB 0.916 31.213 30.300 -0.006 0.000 1.112 130 R HN 0.506 nan 8.270 nan 0.000 0.517 131 P HA 0.003 nan 4.420 nan 0.000 0.271 131 P C -0.979 176.279 177.300 -0.070 0.000 1.233 131 P CA -0.100 63.013 63.100 0.022 0.000 0.789 131 P CB 0.279 32.012 31.700 0.055 0.000 0.951 132 F N 0.190 120.113 119.950 -0.044 0.000 2.467 132 F HA 0.273 4.800 4.527 0.000 0.000 0.362 132 F C 1.771 177.544 175.800 -0.044 0.000 1.090 132 F CA 0.394 58.335 58.000 -0.098 0.000 1.202 132 F CB 0.012 38.898 39.000 -0.190 0.000 1.113 132 F HN 0.269 nan 8.300 nan 0.000 0.541 133 G N 3.683 112.556 108.800 0.122 0.000 3.401 133 G HA2 0.431 4.391 3.960 0.000 0.000 0.251 133 G HA3 0.431 4.391 3.960 0.000 0.000 0.251 133 G C -0.755 174.209 174.900 0.106 0.000 0.960 133 G CA -0.069 45.090 45.100 0.098 0.000 1.900 133 G HN 0.425 nan 8.290 nan 0.000 0.645 134 V N -0.458 119.522 119.914 0.111 0.000 2.971 134 V HA 0.653 4.773 4.120 0.000 0.000 0.309 134 V C -0.377 175.753 176.094 0.060 0.000 1.130 134 V CA -0.824 61.526 62.300 0.084 0.000 0.964 134 V CB 2.311 34.129 31.823 -0.007 0.000 1.029 134 V HN 0.236 nan 8.190 nan 0.000 0.427 135 S N 1.533 117.283 115.700 0.084 0.000 2.538 135 S HA 0.841 5.311 4.470 0.000 0.000 0.288 135 S C -0.294 174.349 174.600 0.070 0.000 1.108 135 S CA -0.485 57.744 58.200 0.048 0.000 0.971 135 S CB 2.002 65.218 63.200 0.027 0.000 1.041 135 S HN 1.082 nan 8.310 nan 0.000 0.483 136 T N 0.819 115.394 114.554 0.035 0.000 2.924 136 T HA 0.789 5.139 4.350 0.000 0.000 0.291 136 T C -0.992 173.720 174.700 0.021 0.000 1.045 136 T CA -0.830 61.299 62.100 0.049 0.000 1.015 136 T CB 0.756 69.635 68.868 0.017 0.000 1.103 136 T HN 0.404 nan 8.240 nan 0.000 0.496 137 L N 1.949 123.183 121.223 0.018 0.000 2.356 137 L HA 0.606 4.946 4.340 0.000 0.000 0.277 137 L C -0.885 176.001 176.870 0.027 0.000 0.996 137 L CA -0.981 53.860 54.840 0.003 0.000 0.822 137 L CB 1.709 43.740 42.059 -0.046 0.000 1.256 137 L HN 0.627 nan 8.230 nan 0.000 0.413 138 I N 3.008 123.616 120.570 0.063 0.000 2.418 138 I HA 0.714 4.884 4.170 0.000 0.000 0.287 138 I C -0.207 175.950 176.117 0.067 0.000 1.008 138 I CA -0.320 61.010 61.300 0.051 0.000 1.104 138 I CB 2.006 40.031 38.000 0.040 0.000 1.264 138 I HN 0.645 nan 8.210 nan 0.000 0.438 139 A N 4.316 127.139 122.820 0.006 0.000 2.515 139 A HA 1.036 5.356 4.320 0.000 0.000 0.296 139 A C -0.303 177.232 177.584 -0.082 0.000 1.094 139 A CA -0.244 51.773 52.037 -0.034 0.000 0.718 139 A CB 2.029 20.998 19.000 -0.052 0.000 1.307 139 A HN 0.937 nan 8.150 nan 0.000 0.408 140 G N -0.877 107.817 108.800 -0.177 0.000 2.344 140 G HA2 0.499 4.459 3.960 0.000 0.000 0.282 140 G HA3 0.499 4.459 3.960 0.000 0.000 0.282 140 G C -1.883 172.803 174.900 -0.355 0.000 1.281 140 G CA -0.646 44.360 45.100 -0.157 0.000 0.877 140 G HN 0.817 nan 8.290 nan 0.000 0.494 141 F N 1.078 121.091 119.950 0.104 0.000 2.529 141 F HA 0.457 4.984 4.527 0.000 0.000 0.320 141 F C -0.193 175.732 175.800 0.208 0.000 1.118 141 F CA -0.657 57.424 58.000 0.135 0.000 0.915 141 F CB 2.161 41.226 39.000 0.109 0.000 1.161 141 F HN 0.231 nan 8.300 nan 0.000 0.445 142 D N 3.723 124.305 120.400 0.303 0.000 2.419 142 D HA 0.072 4.712 4.640 0.000 0.000 0.236 142 D C -2.046 174.367 176.300 0.189 0.000 1.165 142 D CA -1.245 52.895 54.000 0.234 0.000 0.882 142 D CB 0.416 41.313 40.800 0.162 0.000 1.201 142 D HN 0.218 nan 8.370 nan 0.000 0.443 143 P HA -0.026 nan 4.420 nan 0.000 0.234 143 P C -0.699 176.619 177.300 0.030 0.000 1.457 143 P CA 0.961 64.055 63.100 -0.010 0.000 0.891 143 P CB -0.007 31.652 31.700 -0.069 0.000 1.734 144 D N -0.402 120.052 120.400 0.090 0.000 4.741 144 D HA -0.114 4.526 4.640 0.000 0.000 0.303 144 D C -1.181 175.216 176.300 0.161 0.000 1.577 144 D CA -0.365 53.712 54.000 0.129 0.000 1.142 144 D CB -0.621 40.280 40.800 0.168 0.000 1.270 144 D HN 0.188 nan 8.370 nan 0.000 0.658 145 E N -0.210 120.196 120.200 0.343 0.000 6.122 145 E HA -0.162 4.188 4.350 0.000 0.000 0.406 145 E C -2.448 174.310 176.600 0.264 0.000 0.703 145 E CA 0.266 56.835 56.400 0.281 0.000 1.006 145 E CB -0.104 29.691 29.700 0.159 0.000 0.811 145 E HN 0.268 nan 8.360 nan 0.000 0.341 146 P HA 0.045 nan 4.420 nan 0.000 0.269 146 P C -0.878 176.249 177.300 -0.288 0.000 1.209 146 P CA 0.378 63.234 63.100 -0.407 0.000 0.776 146 P CB 0.629 32.259 31.700 -0.117 0.000 0.876 147 K N 2.302 122.463 120.400 -0.399 0.000 2.378 147 K HA 0.591 4.911 4.320 0.000 0.000 0.252 147 K C -0.827 175.700 176.600 -0.121 0.000 0.931 147 K CA -0.927 55.266 56.287 -0.156 0.000 0.794 147 K CB 2.149 34.654 32.500 0.009 0.000 1.181 147 K HN 0.386 nan 8.250 nan 0.000 0.425 148 L N 3.012 124.146 121.223 -0.148 0.000 2.476 148 L HA 0.474 4.814 4.340 0.000 0.000 0.269 148 L C -1.947 174.827 176.870 -0.159 0.000 0.965 148 L CA -0.417 54.376 54.840 -0.079 0.000 0.845 148 L CB 1.177 43.195 42.059 -0.069 0.000 1.259 148 L HN 0.560 nan 8.230 nan 0.000 0.403 149 Y N 2.525 122.879 120.300 0.090 0.000 2.570 149 Y HA 0.691 5.241 4.550 0.000 0.000 0.345 149 Y C -0.428 175.555 175.900 0.138 0.000 1.014 149 Y CA -0.527 57.678 58.100 0.175 0.000 1.063 149 Y CB 2.091 40.643 38.460 0.153 0.000 1.272 149 Y HN 0.546 nan 8.280 nan 0.000 0.477 150 Q N 1.749 121.779 119.800 0.382 0.000 2.323 150 Q HA 0.500 4.840 4.340 0.000 0.000 0.271 150 Q C -1.452 174.690 176.000 0.237 0.000 1.048 150 Q CA -0.684 55.228 55.803 0.182 0.000 0.792 150 Q CB 2.331 31.044 28.738 -0.043 0.000 1.280 150 Q HN 0.879 nan 8.270 nan 0.000 0.441 151 T N 0.329 114.962 114.554 0.131 0.000 2.924 151 T HA 0.754 5.104 4.350 0.000 0.000 0.291 151 T C -0.526 174.213 174.700 0.064 0.000 1.045 151 T CA -0.666 61.505 62.100 0.118 0.000 1.015 151 T CB 1.921 70.807 68.868 0.030 0.000 1.103 151 T HN 0.673 nan 8.240 nan 0.000 0.496 152 E N 0.645 120.885 120.200 0.066 0.000 2.433 152 E HA 0.462 4.812 4.350 0.000 0.000 0.273 152 E C -2.587 174.040 176.600 0.046 0.000 0.950 152 E CA -2.501 53.928 56.400 0.049 0.000 0.796 152 E CB 1.247 30.981 29.700 0.056 0.000 1.330 152 E HN 0.205 nan 8.360 nan 0.000 0.455 153 P HA -0.338 nan 4.420 nan 0.000 0.220 153 P C 1.531 178.872 177.300 0.068 0.000 1.155 153 P CA 2.659 65.804 63.100 0.074 0.000 0.880 153 P CB -0.000 31.746 31.700 0.077 0.000 0.790 154 S N -2.208 113.523 115.700 0.052 0.000 2.419 154 S HA -0.006 4.464 4.470 0.000 0.000 0.233 154 S C 1.766 176.398 174.600 0.053 0.000 1.016 154 S CA 1.356 59.581 58.200 0.042 0.000 0.974 154 S CB -1.268 61.953 63.200 0.034 0.000 0.786 154 S HN 0.351 nan 8.310 nan 0.000 0.492 155 G N 0.276 109.112 108.800 0.060 0.000 2.192 155 G HA2 -0.128 3.832 3.960 0.000 0.000 0.193 155 G HA3 -0.128 3.832 3.960 0.000 0.000 0.193 155 G C -0.016 174.961 174.900 0.129 0.000 0.999 155 G CA -0.093 45.044 45.100 0.062 0.000 0.659 155 G HN 0.446 nan 8.290 nan 0.000 0.503 156 I N 1.352 121.997 120.570 0.126 0.000 2.575 156 I HA 0.500 4.670 4.170 0.000 0.000 0.285 156 I C 0.614 176.878 176.117 0.246 0.000 1.085 156 I CA -0.287 61.102 61.300 0.148 0.000 1.403 156 I CB 0.239 38.292 38.000 0.090 0.000 1.409 156 I HN 0.373 nan 8.210 nan 0.000 0.557 157 Y N 3.023 123.370 120.300 0.078 0.000 2.597 157 Y HA 0.737 5.287 4.550 0.000 0.000 0.340 157 Y C -0.754 175.257 175.900 0.186 0.000 1.097 157 Y CA -1.382 56.798 58.100 0.133 0.000 1.037 157 Y CB 1.374 39.883 38.460 0.081 0.000 1.305 157 Y HN 0.591 nan 8.280 nan 0.000 0.463 158 S N 0.178 116.065 115.700 0.312 0.000 2.595 158 S HA 0.634 5.104 4.470 0.000 0.000 0.270 158 S C -1.253 173.477 174.600 0.218 0.000 1.145 158 S CA -0.584 57.702 58.200 0.143 0.000 0.825 158 S CB 0.766 63.924 63.200 -0.070 0.000 1.107 158 S HN 1.506 nan 8.310 nan 0.000 0.461 159 S N -0.152 115.426 115.700 -0.203 0.000 2.617 159 S HA 0.839 5.309 4.470 0.000 0.000 0.283 159 S C -1.375 172.975 174.600 -0.416 0.000 1.189 159 S CA -0.585 57.308 58.200 -0.511 0.000 1.036 159 S CB 0.084 62.716 63.200 -0.947 0.000 1.014 159 S HN 0.752 nan 8.310 nan 0.000 0.522 160 W N 0.151 121.271 121.300 -0.300 0.000 2.950 160 W HA 0.539 5.199 4.660 -0.000 0.000 0.340 160 W C 1.079 177.447 176.519 -0.252 0.000 1.139 160 W CA -0.822 56.387 57.345 -0.226 0.000 1.188 160 W CB 1.609 30.960 29.460 -0.181 0.000 1.426 160 W HN 0.666 nan 8.180 nan 0.000 0.531 161 S N 1.123 116.778 115.700 -0.074 0.000 2.387 161 S HA 0.315 4.785 4.470 0.000 0.000 0.226 161 S C 0.397 174.754 174.600 -0.405 0.000 1.026 161 S CA 1.150 59.198 58.200 -0.253 0.000 0.972 161 S CB -0.035 62.926 63.200 -0.398 0.000 0.814 161 S HN 0.505 nan 8.310 nan 0.000 0.477 162 A N 0.338 122.985 122.820 -0.288 0.000 2.594 162 A HA 0.732 5.052 4.320 0.000 0.000 0.296 162 A C -1.256 176.276 177.584 -0.087 0.000 1.061 162 A CA -0.596 51.303 52.037 -0.230 0.000 0.689 162 A CB 1.509 20.267 19.000 -0.403 0.000 1.280 162 A HN 0.071 nan 8.150 nan 0.000 0.406 163 Q N -0.081 119.613 119.800 -0.177 0.000 2.575 163 Q HA 0.815 5.155 4.340 0.000 0.000 0.290 163 Q C -1.030 174.792 176.000 -0.296 0.000 0.963 163 Q CA 0.175 55.745 55.803 -0.389 0.000 0.783 163 Q CB 2.105 30.321 28.738 -0.870 0.000 1.467 163 Q HN 1.444 nan 8.270 nan 0.000 0.402 164 T N 1.453 115.812 114.554 -0.325 0.000 2.894 164 T HA 0.819 5.169 4.350 0.000 0.000 0.309 164 T C -1.431 173.135 174.700 -0.225 0.000 1.208 164 T CA -0.377 61.595 62.100 -0.214 0.000 1.016 164 T CB 0.590 69.377 68.868 -0.134 0.000 1.192 164 T HN 0.693 nan 8.240 nan 0.000 0.491 165 I N 0.165 120.634 120.570 -0.168 0.000 2.994 165 I HA 0.920 5.090 4.170 0.000 0.000 0.306 165 I C 0.174 176.230 176.117 -0.101 0.000 1.195 165 I CA -0.721 60.498 61.300 -0.135 0.000 1.001 165 I CB 1.780 39.706 38.000 -0.123 0.000 1.244 165 I HN 1.165 nan 8.210 nan 0.000 0.437 166 G N 3.165 111.922 108.800 -0.072 0.000 2.483 166 G HA2 -0.050 3.910 3.960 0.000 0.000 0.521 166 G HA3 -0.050 3.910 3.960 0.000 0.000 0.521 166 G C -0.645 174.225 174.900 -0.050 0.000 1.278 166 G CA -0.467 44.598 45.100 -0.059 0.000 0.965 166 G HN 1.260 nan 8.290 nan 0.000 0.504 167 R N 0.250 120.724 120.500 -0.045 0.000 2.538 167 R HA 0.335 4.675 4.340 0.000 0.000 0.282 167 R C 0.698 176.973 176.300 -0.043 0.000 1.009 167 R CA 0.863 56.941 56.100 -0.037 0.000 1.063 167 R CB -0.430 29.850 30.300 -0.034 0.000 0.945 167 R HN 1.093 nan 8.270 nan 0.000 0.414 168 N N 0.380 119.060 118.700 -0.033 0.000 2.800 168 N HA -0.266 4.474 4.740 0.000 0.000 0.250 168 N C 0.447 175.935 175.510 -0.037 0.000 1.078 168 N CA 0.983 54.014 53.050 -0.032 0.000 0.804 168 N CB -0.880 37.585 38.487 -0.037 0.000 1.135 168 N HN 0.874 nan 8.380 nan 0.000 0.565 169 S N -0.536 115.137 115.700 -0.045 0.000 2.447 169 S HA -0.086 4.384 4.470 0.000 0.000 0.233 169 S C 1.679 176.256 174.600 -0.037 0.000 1.006 169 S CA 1.020 59.186 58.200 -0.057 0.000 0.957 169 S CB 0.087 63.239 63.200 -0.079 0.000 0.773 169 S HN 0.245 nan 8.310 nan 0.000 0.507 170 K N 1.582 121.969 120.400 -0.021 0.000 2.002 170 K HA -0.005 4.315 4.320 0.000 0.000 0.209 170 K C 2.342 178.950 176.600 0.014 0.000 1.048 170 K CA 2.096 58.381 56.287 -0.003 0.000 0.930 170 K CB -1.183 31.318 32.500 0.003 0.000 0.714 170 K HN 0.442 nan 8.250 nan 0.000 0.438 171 T N 0.089 114.649 114.554 0.011 0.000 2.622 171 T HA -0.173 4.177 4.350 0.000 0.000 0.266 171 T C 1.743 176.476 174.700 0.054 0.000 1.047 171 T CA 1.720 63.836 62.100 0.027 0.000 1.159 171 T CB -0.556 68.316 68.868 0.006 0.000 0.863 171 T HN 0.148 nan 8.240 nan 0.000 0.422 172 V N 1.467 121.393 119.914 0.021 0.000 2.594 172 V HA -0.107 4.013 4.120 0.000 0.000 0.253 172 V C 2.444 178.602 176.094 0.106 0.000 1.069 172 V CA 2.014 64.338 62.300 0.040 0.000 1.082 172 V CB -0.567 31.233 31.823 -0.039 0.000 0.680 172 V HN 0.367 nan 8.190 nan 0.000 0.469 173 R N -0.538 119.995 120.500 0.054 0.000 2.073 173 R HA -0.142 4.198 4.340 0.000 0.000 0.229 173 R C 2.259 178.613 176.300 0.090 0.000 1.120 173 R CA 1.736 57.864 56.100 0.048 0.000 0.967 173 R CB -0.216 30.084 30.300 0.001 0.000 0.862 173 R HN 0.542 nan 8.270 nan 0.000 0.436 174 E N 0.049 120.305 120.200 0.094 0.000 2.058 174 E HA -0.213 4.137 4.350 0.000 0.000 0.194 174 E C 1.457 178.125 176.600 0.113 0.000 0.997 174 E CA 1.550 58.003 56.400 0.090 0.000 0.801 174 E CB -0.363 29.387 29.700 0.083 0.000 0.746 174 E HN 0.329 nan 8.360 nan 0.000 0.450 175 F N 0.589 120.551 119.950 0.019 0.000 2.065 175 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 175 F C 1.816 177.644 175.800 0.046 0.000 1.112 175 F CA 1.582 59.598 58.000 0.027 0.000 1.212 175 F CB -0.281 38.730 39.000 0.018 0.000 0.975 175 F HN -0.005 nan 8.300 nan 0.000 0.476 176 L N 0.046 121.387 121.223 0.197 0.000 2.083 176 L HA -0.201 4.139 4.340 0.000 0.000 0.209 176 L C 2.327 179.229 176.870 0.054 0.000 1.083 176 L CA 1.589 56.500 54.840 0.118 0.000 0.752 176 L CB -0.813 41.337 42.059 0.152 0.000 0.899 176 L HN 0.215 nan 8.230 nan 0.000 0.433 177 E N 0.643 120.871 120.200 0.047 0.000 2.268 177 E HA -0.182 4.168 4.350 0.000 0.000 0.195 177 E C 1.177 177.784 176.600 0.011 0.000 0.995 177 E CA 0.861 57.289 56.400 0.046 0.000 0.836 177 E CB 0.066 29.796 29.700 0.050 0.000 0.763 177 E HN 0.504 nan 8.360 nan 0.000 0.491 178 K N -0.452 119.916 120.400 -0.053 0.000 2.726 178 K HA 0.223 4.543 4.320 0.000 0.000 0.209 178 K C 0.325 176.814 176.600 -0.186 0.000 1.082 178 K CA -0.104 56.130 56.287 -0.088 0.000 1.081 178 K CB 0.576 33.032 32.500 -0.074 0.000 0.830 178 K HN -0.117 nan 8.250 nan 0.000 0.470 179 N N -0.230 118.354 118.700 -0.195 0.000 1.900 179 N HA 0.039 4.779 4.740 0.000 0.000 0.227 179 N C -1.200 174.258 175.510 -0.088 0.000 1.411 179 N CA -0.102 52.786 53.050 -0.269 0.000 0.780 179 N CB 0.610 38.672 38.487 -0.709 0.000 1.082 179 N HN 0.194 nan 8.380 nan 0.000 0.505 183 P HA 0.070 nan 4.420 nan 0.000 0.235 183 P C 0.692 177.996 177.300 0.007 0.000 1.080 183 P CA 0.641 63.718 63.100 -0.038 0.000 1.096 183 P CB -0.411 31.298 31.700 0.015 0.000 1.085 184 A N 2.476 125.295 122.820 -0.002 0.000 2.272 184 A HA -0.041 4.279 4.320 0.000 0.000 0.213 184 A C 0.922 178.525 177.584 0.032 0.000 1.183 184 A CA 1.274 53.321 52.037 0.016 0.000 0.719 184 A CB -0.408 18.595 19.000 0.005 0.000 0.771 184 A HN 0.393 nan 8.150 nan 0.000 0.484 185 T N -2.452 112.127 114.554 0.042 0.000 2.896 185 T HA 0.352 4.702 4.350 0.000 0.000 0.297 185 T C 1.128 175.871 174.700 0.072 0.000 1.108 185 T CA -0.323 61.809 62.100 0.054 0.000 1.004 185 T CB 1.941 70.840 68.868 0.052 0.000 1.159 185 T HN -0.138 nan 8.240 nan 0.000 0.499 186 V N 1.204 121.163 119.914 0.074 0.000 2.407 186 V HA -0.127 3.993 4.120 0.000 0.000 0.248 186 V C 2.477 178.633 176.094 0.104 0.000 1.055 186 V CA 1.960 64.309 62.300 0.082 0.000 1.049 186 V CB -0.472 31.395 31.823 0.073 0.000 0.662 186 V HN 0.936 nan 8.190 nan 0.000 0.455 187 E N 0.827 121.108 120.200 0.135 0.000 2.015 187 E HA -0.269 4.081 4.350 0.000 0.000 0.191 187 E C 2.237 178.983 176.600 0.242 0.000 0.991 187 E CA 1.623 58.164 56.400 0.235 0.000 0.802 187 E CB -0.136 29.667 29.700 0.172 0.000 0.759 187 E HN 0.862 nan 8.360 nan 0.000 0.447 188 E N 0.007 120.295 120.200 0.147 0.000 2.338 188 E HA -0.168 4.182 4.350 0.000 0.000 0.197 188 E C 2.161 178.827 176.600 0.111 0.000 1.007 188 E CA 0.886 57.361 56.400 0.125 0.000 0.849 188 E CB -0.359 29.383 29.700 0.070 0.000 0.774 188 E HN 0.238 nan 8.360 nan 0.000 0.506 189 C N 0.338 119.696 119.300 0.097 0.000 2.486 189 C HA 0.032 4.492 4.460 0.000 0.000 0.279 189 C C 2.560 177.583 174.990 0.056 0.000 1.302 189 C CA 0.388 59.457 59.018 0.084 0.000 1.720 189 C CB -0.648 27.142 27.740 0.084 0.000 2.030 189 C HN 0.390 nan 8.230 nan 0.000 0.490 190 V N 1.386 121.304 119.914 0.007 0.000 2.515 190 V HA -0.179 3.941 4.120 0.000 0.000 0.250 190 V C 2.567 178.566 176.094 -0.157 0.000 1.058 190 V CA 2.208 64.412 62.300 -0.161 0.000 1.064 190 V CB -0.835 30.741 31.823 -0.410 0.000 0.675 190 V HN 0.609 nan 8.190 nan 0.000 0.461 191 K N 0.061 120.507 120.400 0.076 0.000 2.025 191 K HA -0.172 4.148 4.320 0.000 0.000 0.207 191 K C 2.165 178.854 176.600 0.148 0.000 1.049 191 K CA 1.444 57.863 56.287 0.220 0.000 0.933 191 K CB -0.216 32.470 32.500 0.310 0.000 0.714 191 K HN 0.343 nan 8.250 nan 0.000 0.438 192 L N 1.418 122.731 121.223 0.149 0.000 2.131 192 L HA -0.132 4.208 4.340 0.000 0.000 0.210 192 L C 1.868 178.853 176.870 0.192 0.000 1.092 192 L CA 1.875 56.840 54.840 0.207 0.000 0.759 192 L CB -0.603 41.569 42.059 0.190 0.000 0.903 192 L HN 0.197 nan 8.230 nan 0.000 0.435 193 T N -1.516 113.091 114.554 0.088 0.000 2.812 193 T HA -0.104 4.246 4.350 0.000 0.000 0.264 193 T C 1.931 176.609 174.700 -0.037 0.000 1.042 193 T CA 1.498 63.613 62.100 0.025 0.000 1.140 193 T CB -0.249 68.605 68.868 -0.022 0.000 0.870 193 T HN 0.186 nan 8.240 nan 0.000 0.445 194 V N 1.525 121.409 119.914 -0.050 0.000 2.358 194 V HA -0.149 3.971 4.120 0.000 0.000 0.246 194 V C 2.610 178.649 176.094 -0.091 0.000 1.047 194 V CA 1.533 63.793 62.300 -0.067 0.000 1.035 194 V CB -0.594 31.209 31.823 -0.034 0.000 0.658 194 V HN 0.356 nan 8.190 nan 0.000 0.452 195 R N 0.940 121.407 120.500 -0.055 0.000 2.083 195 R HA -0.184 4.156 4.340 0.000 0.000 0.237 195 R C 2.675 178.610 176.300 -0.609 0.000 1.137 195 R CA 1.935 57.938 56.100 -0.163 0.000 0.951 195 R CB -0.659 29.710 30.300 0.115 0.000 0.851 195 R HN 0.713 nan 8.270 nan 0.000 0.434 196 S N 0.896 116.230 115.700 -0.611 0.000 2.383 196 S HA -0.131 4.339 4.470 0.000 0.000 0.229 196 S C 2.044 176.383 174.600 -0.435 0.000 1.030 196 S CA 1.052 58.786 58.200 -0.776 0.000 1.002 196 S CB -0.443 62.676 63.200 -0.136 0.000 0.829 196 S HN 0.245 nan 8.310 nan 0.000 0.467 197 L N 0.580 121.647 121.223 -0.260 0.000 2.156 197 L HA 0.102 4.442 4.340 0.000 0.000 0.208 197 L C 2.518 179.283 176.870 -0.175 0.000 1.095 197 L CA 0.782 55.514 54.840 -0.179 0.000 0.770 197 L CB -0.492 41.490 42.059 -0.127 0.000 0.914 197 L HN 0.317 nan 8.230 nan 0.000 0.439 198 L N -0.543 120.563 121.223 -0.194 0.000 2.191 198 L HA -0.172 4.168 4.340 0.000 0.000 0.212 198 L C 2.402 179.180 176.870 -0.154 0.000 1.103 198 L CA 0.722 55.474 54.840 -0.147 0.000 0.769 198 L CB -0.520 41.465 42.059 -0.123 0.000 0.908 198 L HN 0.282 nan 8.230 nan 0.000 0.438 199 E N -0.312 119.746 120.200 -0.235 0.000 2.333 199 E HA -0.130 4.220 4.350 0.000 0.000 0.198 199 E C 1.763 178.299 176.600 -0.108 0.000 1.007 199 E CA 0.973 57.265 56.400 -0.180 0.000 0.845 199 E CB 0.211 29.762 29.700 -0.249 0.000 0.766 199 E HN 0.397 nan 8.360 nan 0.000 0.507 200 V N -1.010 118.838 119.914 -0.109 0.000 3.294 200 V HA -0.030 4.090 4.120 0.000 0.000 0.255 200 V C 1.862 177.916 176.094 -0.067 0.000 1.528 200 V CA 0.199 62.454 62.300 -0.076 0.000 1.086 200 V CB 0.829 32.608 31.823 -0.074 0.000 0.906 200 V HN -0.050 nan 8.190 nan 0.000 0.433 201 V N -0.187 119.681 119.914 -0.076 0.000 2.626 201 V HA -0.056 4.064 4.120 0.000 0.000 0.252 201 V C 0.799 176.864 176.094 -0.049 0.000 1.067 201 V CA 0.855 63.118 62.300 -0.062 0.000 1.081 201 V CB -0.688 31.095 31.823 -0.067 0.000 0.686 201 V HN 0.753 nan 8.190 nan 0.000 0.468 202 Q N 0.383 120.154 119.800 -0.048 0.000 2.420 202 Q HA -0.165 4.175 4.340 0.000 0.000 0.359 202 Q C 0.439 176.421 176.000 -0.030 0.000 1.403 202 Q CA 1.181 56.962 55.803 -0.036 0.000 0.982 202 Q CB -2.243 26.478 28.738 -0.030 0.000 1.137 202 Q HN 0.712 nan 8.270 nan 0.000 0.317 207 A N 1.773 124.586 122.820 -0.011 0.000 1.933 207 A HA 0.008 4.328 4.320 0.000 0.000 0.218 207 A C 2.145 179.723 177.584 -0.009 0.000 1.175 207 A CA 2.197 54.231 52.037 -0.005 0.000 0.628 207 A CB -0.089 18.912 19.000 0.003 0.000 0.814 207 A HN 0.851 nan 8.150 nan 0.000 0.444 208 K N -0.811 119.582 120.400 -0.012 0.000 2.404 208 K HA 0.153 4.473 4.320 0.000 0.000 0.194 208 K C 0.392 176.979 176.600 -0.022 0.000 1.023 208 K CA 0.708 56.987 56.287 -0.014 0.000 1.094 208 K CB 0.017 32.511 32.500 -0.010 0.000 0.841 208 K HN 0.268 nan 8.250 nan 0.000 0.523 209 N N 0.797 119.481 118.700 -0.026 0.000 2.238 209 N HA 0.221 4.961 4.740 0.000 0.000 0.222 209 N C -0.876 174.607 175.510 -0.046 0.000 1.133 209 N CA 0.097 53.125 53.050 -0.035 0.000 0.854 209 N CB 0.733 39.199 38.487 -0.035 0.000 1.041 209 N HN 0.230 nan 8.380 nan 0.000 0.510 210 I N 1.432 121.975 120.570 -0.044 0.000 2.563 210 I HA 0.101 4.271 4.170 0.000 0.000 0.285 210 I C -0.868 175.217 176.117 -0.053 0.000 1.123 210 I CA -0.599 60.668 61.300 -0.055 0.000 1.059 210 I CB 1.788 39.754 38.000 -0.056 0.000 1.229 210 I HN -0.010 nan 8.210 nan 0.000 0.442 211 E N 7.403 127.567 120.200 -0.060 0.000 2.202 211 E HA 0.818 5.168 4.350 0.000 0.000 0.272 211 E C -1.114 175.445 176.600 -0.068 0.000 0.951 211 E CA -0.848 55.519 56.400 -0.055 0.000 0.813 211 E CB 2.940 32.611 29.700 -0.048 0.000 1.151 211 E HN 0.386 nan 8.360 nan 0.000 0.398 212 I N 1.124 121.654 120.570 -0.066 0.000 2.769 212 I HA 0.329 4.499 4.170 0.000 0.000 0.298 212 I C -0.909 175.176 176.117 -0.054 0.000 1.128 212 I CA -0.823 60.431 61.300 -0.076 0.000 1.031 212 I CB 2.810 40.739 38.000 -0.119 0.000 1.235 212 I HN 0.572 nan 8.210 nan 0.000 0.423 213 T N 4.212 118.741 114.554 -0.043 0.000 2.881 213 T HA 0.479 4.829 4.350 0.000 0.000 0.290 213 T C -0.671 174.025 174.700 -0.007 0.000 1.000 213 T CA -0.434 61.655 62.100 -0.019 0.000 0.978 213 T CB 2.103 70.965 68.868 -0.009 0.000 0.997 213 T HN 0.156 nan 8.240 nan 0.000 0.443 214 V N 3.397 123.317 119.914 0.010 0.000 2.435 214 V HA 0.631 4.751 4.120 0.000 0.000 0.290 214 V C -0.188 175.948 176.094 0.070 0.000 1.030 214 V CA -0.760 61.561 62.300 0.035 0.000 0.881 214 V CB 1.702 33.544 31.823 0.031 0.000 0.983 214 V HN 0.657 nan 8.190 nan 0.000 0.445 215 V N 6.428 126.412 119.914 0.117 0.000 2.407 215 V HA 0.590 4.710 4.120 0.000 0.000 0.291 215 V C -0.247 176.052 176.094 0.343 0.000 1.018 215 V CA -0.398 62.016 62.300 0.190 0.000 0.842 215 V CB 1.411 33.338 31.823 0.172 0.000 0.996 215 V HN 0.957 nan 8.190 nan 0.000 0.426 216 K N 6.070 126.598 120.400 0.214 0.000 2.258 216 K HA 0.635 4.955 4.320 0.000 0.000 0.236 216 K C -2.707 173.693 176.600 -0.334 0.000 1.008 216 K CA -2.033 54.253 56.287 -0.001 0.000 0.869 216 K CB 1.688 34.154 32.500 -0.056 0.000 1.171 216 K HN 0.386 nan 8.250 nan 0.000 0.447 217 P HA -0.057 nan 4.420 nan 0.000 0.269 217 P C -1.168 175.978 177.300 -0.256 0.000 1.217 217 P CA 0.442 63.026 63.100 -0.861 0.000 0.783 217 P CB 0.222 31.458 31.700 -0.775 0.000 0.898 218 D N 0.447 120.787 120.400 -0.101 0.000 2.705 218 D HA -0.146 4.494 4.640 0.000 0.000 0.240 218 D C -0.421 175.892 176.300 0.022 0.000 1.137 218 D CA 1.317 55.303 54.000 -0.023 0.000 0.677 218 D CB -2.274 38.495 40.800 -0.051 0.000 1.049 218 D HN 0.395 nan 8.370 nan 0.000 0.427 219 S N -1.254 114.505 115.700 0.098 0.000 3.581 219 S HA -0.263 4.207 4.470 0.000 0.000 0.354 219 S C 0.073 174.716 174.600 0.072 0.000 1.059 219 S CA 0.931 59.200 58.200 0.115 0.000 1.060 219 S CB -0.591 62.663 63.200 0.091 0.000 0.908 219 S HN 0.601 nan 8.310 nan 0.000 0.475 220 D N 1.161 121.594 120.400 0.055 0.000 2.479 220 D HA 0.552 5.192 4.640 0.000 0.000 0.218 220 D C -0.261 176.077 176.300 0.062 0.000 1.131 220 D CA -0.152 53.869 54.000 0.036 0.000 0.916 220 D CB 0.041 40.839 40.800 -0.003 0.000 1.022 220 D HN 0.451 nan 8.370 nan 0.000 0.515 221 I N 2.980 123.586 120.570 0.060 0.000 2.436 221 I HA 0.422 4.592 4.170 0.000 0.000 0.289 221 I C -0.687 175.455 176.117 0.041 0.000 1.010 221 I CA -1.062 60.275 61.300 0.061 0.000 1.098 221 I CB 2.290 40.328 38.000 0.064 0.000 1.266 221 I HN 0.029 nan 8.210 nan 0.000 0.434 222 V N 5.419 125.354 119.914 0.036 0.000 3.012 222 V HA 0.853 4.973 4.120 0.000 0.000 0.307 222 V C -1.150 174.954 176.094 0.017 0.000 1.166 222 V CA -0.306 62.009 62.300 0.025 0.000 0.974 222 V CB 2.142 33.980 31.823 0.025 0.000 1.040 222 V HN 0.789 nan 8.190 nan 0.000 0.428 223 A N 5.785 128.612 122.820 0.011 0.000 2.304 223 A HA 0.838 5.158 4.320 0.000 0.000 0.323 223 A C -0.942 176.643 177.584 0.001 0.000 1.195 223 A CA -0.550 51.488 52.037 0.001 0.000 0.826 223 A CB 0.936 19.936 19.000 0.000 0.000 1.184 223 A HN 0.844 nan 8.150 nan 0.000 0.496 224 L N 1.934 123.151 121.223 -0.010 0.000 2.452 224 L HA 0.339 4.679 4.340 0.000 0.000 0.267 224 L C 1.331 178.202 176.870 0.002 0.000 1.188 224 L CA 0.698 55.536 54.840 -0.002 0.000 0.821 224 L CB 0.916 42.960 42.059 -0.024 0.000 1.102 224 L HN 0.850 nan 8.230 nan 0.000 0.470 225 S N 0.145 115.854 115.700 0.016 0.000 2.681 225 S HA 0.321 4.791 4.470 0.000 0.000 0.270 225 S C 1.199 175.810 174.600 0.017 0.000 1.209 225 S CA -0.220 57.989 58.200 0.015 0.000 0.988 225 S CB 1.040 64.251 63.200 0.019 0.000 1.006 225 S HN 0.531 nan 8.310 nan 0.000 0.558 226 S N 1.268 116.976 115.700 0.013 0.000 2.372 226 S HA -0.181 4.289 4.470 0.000 0.000 0.227 226 S C 1.752 176.369 174.600 0.028 0.000 1.044 226 S CA 2.038 60.247 58.200 0.014 0.000 1.050 226 S CB -0.812 62.393 63.200 0.009 0.000 0.901 226 S HN 0.825 nan 8.310 nan 0.000 0.447 227 E N 1.457 121.675 120.200 0.030 0.000 2.023 227 E HA -0.159 4.191 4.350 0.000 0.000 0.196 227 E C 2.124 178.763 176.600 0.065 0.000 1.003 227 E CA 1.458 57.881 56.400 0.038 0.000 0.809 227 E CB -0.438 29.279 29.700 0.030 0.000 0.755 227 E HN 0.600 nan 8.360 nan 0.000 0.449 228 E N 0.251 120.497 120.200 0.077 0.000 2.114 228 E HA -0.231 4.119 4.350 0.000 0.000 0.199 228 E C 2.184 178.920 176.600 0.227 0.000 1.008 228 E CA 1.354 57.836 56.400 0.136 0.000 0.810 228 E CB -0.340 29.428 29.700 0.113 0.000 0.739 228 E HN 0.311 nan 8.360 nan 0.000 0.456 229 I N 0.967 121.613 120.570 0.128 0.000 2.193 229 I HA -0.213 3.957 4.170 0.000 0.000 0.240 229 I C 2.369 178.572 176.117 0.144 0.000 1.084 229 I CA 0.902 62.266 61.300 0.107 0.000 1.365 229 I CB -0.356 37.653 38.000 0.014 0.000 1.064 229 I HN 0.057 nan 8.210 nan 0.000 0.410 230 N N 0.999 119.750 118.700 0.086 0.000 2.192 230 N HA -0.250 4.490 4.740 0.000 0.000 0.188 230 N C 1.863 177.417 175.510 0.073 0.000 1.013 230 N CA 1.567 54.655 53.050 0.063 0.000 0.863 230 N CB -0.041 38.468 38.487 0.037 0.000 0.990 230 N HN 0.365 nan 8.380 nan 0.000 0.430 231 Q N -1.634 118.221 119.800 0.091 0.000 2.119 231 Q HA -0.134 4.206 4.340 0.000 0.000 0.201 231 Q C 1.441 177.451 176.000 0.017 0.000 0.972 231 Q CA 1.245 57.069 55.803 0.035 0.000 0.847 231 Q CB -0.147 28.594 28.738 0.005 0.000 0.903 231 Q HN 0.552 nan 8.270 nan 0.000 0.433 232 Y N -0.095 120.206 120.300 0.002 0.000 2.200 232 Y HA -0.218 4.332 4.550 0.000 0.000 0.290 232 Y C 2.323 178.223 175.900 0.001 0.000 1.137 232 Y CA 0.916 59.019 58.100 0.004 0.000 1.163 232 Y CB -0.294 38.169 38.460 0.005 0.000 0.988 232 Y HN -0.101 nan 8.280 nan 0.000 0.518 233 V N -0.695 119.312 119.914 0.156 0.000 2.287 233 V HA -0.358 3.762 4.120 0.000 0.000 0.248 233 V C 2.199 178.320 176.094 0.045 0.000 1.053 233 V CA 2.419 64.764 62.300 0.076 0.000 1.027 233 V CB -1.267 30.584 31.823 0.046 0.000 0.646 233 V HN 0.436 nan 8.190 nan 0.000 0.447 234 T N -0.614 113.960 114.554 0.032 0.000 2.607 234 T HA -0.356 3.994 4.350 0.000 0.000 0.267 234 T C 1.928 176.628 174.700 0.001 0.000 1.049 234 T CA 2.164 64.270 62.100 0.010 0.000 1.162 234 T CB -0.361 68.507 68.868 -0.001 0.000 0.863 234 T HN 0.540 nan 8.240 nan 0.000 0.424 235 Q N -0.202 119.589 119.800 -0.015 0.000 2.226 235 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 235 Q C 2.137 178.139 176.000 0.004 0.000 0.975 235 Q CA 0.968 56.756 55.803 -0.026 0.000 0.866 235 Q CB -0.091 28.601 28.738 -0.077 0.000 0.915 235 Q HN 0.415 nan 8.270 nan 0.000 0.440 236 I N 0.839 121.425 120.570 0.028 0.000 2.233 236 I HA -0.201 3.969 4.170 0.000 0.000 0.243 236 I C 1.833 177.968 176.117 0.031 0.000 1.093 236 I CA 1.413 62.739 61.300 0.044 0.000 1.380 236 I CB -1.001 37.034 38.000 0.060 0.000 1.067 236 I HN 0.277 nan 8.210 nan 0.000 0.413 237 E N 0.261 120.474 120.200 0.021 0.000 2.338 237 E HA -0.203 4.147 4.350 0.000 0.000 0.197 237 E C 2.049 178.657 176.600 0.013 0.000 1.007 237 E CA 0.614 57.023 56.400 0.015 0.000 0.849 237 E CB 0.018 29.724 29.700 0.010 0.000 0.774 237 E HN 0.593 nan 8.360 nan 0.000 0.506 238 Q N 0.205 120.011 119.800 0.011 0.000 2.163 238 Q HA -0.089 4.251 4.340 0.000 0.000 0.198 238 Q C 1.847 177.854 176.000 0.011 0.000 0.954 238 Q CA 0.517 56.325 55.803 0.007 0.000 0.851 238 Q CB 0.240 28.979 28.738 0.000 0.000 0.928 238 Q HN 0.194 nan 8.270 nan 0.000 0.459 239 E N 1.381 121.591 120.200 0.017 0.000 2.171 239 E HA -0.203 4.147 4.350 0.000 0.000 0.197 239 E C 1.619 178.233 176.600 0.024 0.000 0.997 239 E CA 1.192 57.605 56.400 0.022 0.000 0.810 239 E CB -0.025 29.695 29.700 0.034 0.000 0.738 239 E HN 0.367 nan 8.360 nan 0.000 0.467 240 K N 0.736 121.151 120.400 0.025 0.000 2.005 240 K HA -0.063 4.257 4.320 0.000 0.000 0.206 240 K C 2.362 178.972 176.600 0.017 0.000 1.044 240 K CA 0.874 57.176 56.287 0.025 0.000 0.942 240 K CB -0.173 32.342 32.500 0.025 0.000 0.727 240 K HN 0.063 nan 8.250 nan 0.000 0.439 241 Q N 1.196 121.004 119.800 0.013 0.000 2.181 241 Q HA -0.152 4.188 4.340 0.000 0.000 0.205 241 Q C 0.624 176.629 176.000 0.008 0.000 0.980 241 Q CA 1.124 56.933 55.803 0.009 0.000 0.862 241 Q CB -0.016 28.726 28.738 0.007 0.000 0.905 241 Q HN 0.336 nan 8.270 nan 0.000 0.429 242 E N 0.897 121.102 120.200 0.008 0.000 2.441 242 E HA -0.018 4.332 4.350 0.000 0.000 0.210 242 E C -0.026 176.579 176.600 0.008 0.000 1.306 242 E CA -0.029 56.375 56.400 0.006 0.000 1.307 242 E CB -0.016 29.687 29.700 0.006 0.000 1.297 242 E HN 0.195 nan 8.360 nan 0.000 0.440 243 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