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 3eey_1_G DATA FIRST_RESID 1 DATA SEQUENCE LTIKNSLGQS HDYIKMFVKE GDTVVDATCG NGNDTAFLAS LVGENGRVFG DATA SEQUENCE FDIQDKAIAN TTKKLTDLNL IDRVTLIKDG HQNMDKYIDC PVKAVMFNLG DATA SEQUENCE XXXXXXXXXX TRPETTIQAL SKAMELLVTG GIITVVIYYG GDTGFEEKEK DATA SEQUENCE VLEFLKGVDQ KKFIVQRTDF INQANCPPIL VCIEKISEG 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.877 176.870 0.012 0.000 1.165 1 L CA 0.000 54.846 54.840 0.010 0.000 0.813 1 L CB 0.000 42.066 42.059 0.011 0.000 0.961 2 T N 3.432 117.992 114.554 0.010 0.000 2.824 2 T HA 0.605 4.955 4.350 -0.000 0.000 0.280 2 T C 0.554 175.267 174.700 0.021 0.000 0.995 2 T CA -0.408 61.698 62.100 0.010 0.000 1.009 2 T CB 1.675 70.540 68.868 -0.004 0.000 0.955 2 T HN 0.315 nan 8.240 nan 0.000 0.452 3 I N 3.326 123.920 120.570 0.040 0.000 2.668 3 I HA 0.051 4.221 4.170 -0.000 0.000 0.285 3 I C 0.963 177.110 176.117 0.050 0.000 1.168 3 I CA 0.081 61.428 61.300 0.079 0.000 1.424 3 I CB 0.366 38.454 38.000 0.147 0.000 1.377 3 I HN 0.423 nan 8.210 nan 0.000 0.560 4 K N 5.477 125.919 120.400 0.070 0.000 2.168 4 K HA 0.156 4.476 4.320 -0.000 0.000 0.258 4 K C 0.126 176.748 176.600 0.036 0.000 1.010 4 K CA -0.739 55.566 56.287 0.031 0.000 0.929 4 K CB 0.442 32.965 32.500 0.039 0.000 0.998 4 K HN 0.577 nan 8.250 nan 0.000 0.479 5 N N -0.141 118.522 118.700 -0.062 0.000 2.263 5 N HA -0.045 4.695 4.740 -0.000 0.000 0.239 5 N C 0.420 176.005 175.510 0.125 0.000 1.317 5 N CA 0.015 53.013 53.050 -0.086 0.000 0.909 5 N CB 0.106 38.514 38.487 -0.131 0.000 1.171 5 N HN 0.349 nan 8.380 nan 0.000 0.492 6 S N -0.746 115.063 115.700 0.181 0.000 2.359 6 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 6 S C 1.685 176.352 174.600 0.112 0.000 1.035 6 S CA 0.928 59.234 58.200 0.176 0.000 1.018 6 S CB -0.523 62.746 63.200 0.115 0.000 0.876 6 S HN 0.540 nan 8.310 nan 0.000 0.448 7 L N 1.986 123.244 121.223 0.058 0.000 2.012 7 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 7 L C 2.257 179.141 176.870 0.023 0.000 1.073 7 L CA 2.149 57.029 54.840 0.066 0.000 0.748 7 L CB -1.270 40.823 42.059 0.058 0.000 0.891 7 L HN 0.318 nan 8.230 nan 0.000 0.431 8 G N -1.836 106.952 108.800 -0.019 0.000 2.408 8 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 8 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 8 G C 1.473 176.410 174.900 0.061 0.000 1.150 8 G CA 0.615 45.680 45.100 -0.058 0.000 0.776 8 G HN 0.533 nan 8.290 nan 0.000 0.542 9 Q N 0.680 120.565 119.800 0.141 0.000 2.119 9 Q HA -0.092 4.248 4.340 -0.000 0.000 0.201 9 Q C 3.019 179.230 176.000 0.353 0.000 0.972 9 Q CA 1.445 57.386 55.803 0.231 0.000 0.847 9 Q CB -0.136 28.779 28.738 0.294 0.000 0.903 9 Q HN 0.649 nan 8.270 nan 0.000 0.433 10 S N 0.230 116.110 115.700 0.300 0.000 2.359 10 S HA -0.241 4.229 4.470 -0.000 0.000 0.224 10 S C 1.699 176.483 174.600 0.306 0.000 1.035 10 S CA 1.228 59.603 58.200 0.292 0.000 1.018 10 S CB -0.783 62.547 63.200 0.217 0.000 0.876 10 S HN 0.464 nan 8.310 nan 0.000 0.448 11 H N 1.473 120.572 119.070 0.048 0.000 2.353 11 H HA -0.068 4.488 4.556 -0.000 0.000 0.300 11 H C 1.803 177.264 175.328 0.221 0.000 1.090 11 H CA 1.600 57.623 56.048 -0.042 0.000 1.327 11 H CB -0.274 29.228 29.762 -0.433 0.000 1.383 11 H HN 0.454 nan 8.280 nan 0.000 0.508 12 D N 0.305 120.870 120.400 0.275 0.000 2.117 12 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 12 D C 1.957 178.362 176.300 0.175 0.000 0.987 12 D CA 0.997 55.102 54.000 0.176 0.000 0.829 12 D CB -0.577 40.252 40.800 0.048 0.000 0.961 12 D HN 0.392 nan 8.370 nan 0.000 0.460 13 Y N 0.424 120.853 120.300 0.216 0.000 2.224 13 Y HA -0.137 4.413 4.550 -0.000 0.000 0.289 13 Y C 2.339 178.418 175.900 0.300 0.000 1.146 13 Y CA 0.427 58.675 58.100 0.245 0.000 1.182 13 Y CB 0.035 38.581 38.460 0.143 0.000 0.983 13 Y HN -0.015 nan 8.280 nan 0.000 0.524 14 I N 0.222 121.042 120.570 0.416 0.000 2.252 14 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 14 I C 1.967 178.268 176.117 0.307 0.000 1.102 14 I CA 1.546 63.054 61.300 0.346 0.000 1.385 14 I CB -0.961 37.261 38.000 0.371 0.000 1.064 14 I HN 0.243 nan 8.210 nan 0.000 0.414 15 K N 0.118 120.711 120.400 0.321 0.000 2.147 15 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 15 K C 2.150 178.845 176.600 0.158 0.000 1.049 15 K CA 1.202 57.611 56.287 0.204 0.000 0.936 15 K CB -0.107 32.528 32.500 0.224 0.000 0.722 15 K HN 0.254 nan 8.250 nan 0.000 0.446 16 M N -0.665 119.055 119.600 0.202 0.000 2.159 16 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 16 M C 1.477 177.795 176.300 0.029 0.000 1.063 16 M CA 1.786 57.149 55.300 0.106 0.000 1.110 16 M CB -0.077 32.614 32.600 0.152 0.000 1.374 16 M HN 0.100 nan 8.290 nan 0.000 0.411 17 F N -1.248 118.755 119.950 0.088 0.000 2.582 17 F HA 0.105 4.632 4.527 -0.000 0.000 0.290 17 F C 0.717 176.547 175.800 0.049 0.000 1.115 17 F CA -0.131 57.916 58.000 0.078 0.000 1.445 17 F CB 0.490 39.553 39.000 0.106 0.000 1.126 17 F HN -0.303 nan 8.300 nan 0.000 0.574 18 V N 2.675 122.711 119.914 0.204 0.000 2.406 18 V HA 0.197 4.317 4.120 -0.000 0.000 0.272 18 V C -0.076 176.041 176.094 0.039 0.000 1.043 18 V CA -0.739 61.620 62.300 0.099 0.000 0.915 18 V CB 0.802 32.649 31.823 0.040 0.000 0.988 18 V HN 0.042 nan 8.190 nan 0.000 0.466 19 K N 3.283 123.701 120.400 0.029 0.000 2.258 19 K HA 0.567 4.887 4.320 -0.000 0.000 0.236 19 K C -0.426 176.172 176.600 -0.003 0.000 1.008 19 K CA -0.939 55.352 56.287 0.007 0.000 0.869 19 K CB 1.867 34.372 32.500 0.009 0.000 1.171 19 K HN 0.570 nan 8.250 nan 0.000 0.447 20 E N 0.133 120.327 120.200 -0.010 0.000 2.384 20 E HA 0.098 4.448 4.350 -0.000 0.000 0.266 20 E C 0.617 177.214 176.600 -0.006 0.000 1.012 20 E CA 0.500 56.891 56.400 -0.015 0.000 0.901 20 E CB 0.558 30.248 29.700 -0.016 0.000 0.967 20 E HN 0.907 nan 8.360 nan 0.000 0.435 21 G N 3.182 111.978 108.800 -0.008 0.000 2.195 21 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.246 21 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.246 21 G C 0.073 174.980 174.900 0.013 0.000 0.984 21 G CA -0.061 45.039 45.100 0.000 0.000 0.633 21 G HN 0.540 nan 8.290 nan 0.000 0.525 22 D N 0.741 121.150 120.400 0.016 0.000 2.360 22 D HA 0.524 5.164 4.640 -0.000 0.000 0.242 22 D C 0.406 176.733 176.300 0.046 0.000 1.184 22 D CA 0.665 54.687 54.000 0.036 0.000 0.930 22 D CB 0.812 41.638 40.800 0.043 0.000 1.161 22 D HN 0.060 nan 8.370 nan 0.000 0.447 23 T N 0.549 115.151 114.554 0.080 0.000 2.770 23 T HA 0.498 4.848 4.350 -0.000 0.000 0.283 23 T C -0.013 174.770 174.700 0.137 0.000 0.988 23 T CA -0.678 61.497 62.100 0.125 0.000 0.957 23 T CB 0.789 69.770 68.868 0.188 0.000 0.930 23 T HN 0.229 nan 8.240 nan 0.000 0.443 24 V N 1.148 121.141 119.914 0.133 0.000 3.126 24 V HA 0.958 5.078 4.120 -0.000 0.000 0.314 24 V C -0.867 175.329 176.094 0.170 0.000 1.138 24 V CA -0.973 61.397 62.300 0.117 0.000 1.034 24 V CB 2.072 33.926 31.823 0.051 0.000 1.075 24 V HN 0.532 nan 8.190 nan 0.000 0.442 25 V N 1.278 121.273 119.914 0.135 0.000 2.638 25 V HA 0.498 4.618 4.120 -0.000 0.000 0.306 25 V C -1.135 175.004 176.094 0.074 0.000 1.052 25 V CA -0.183 62.217 62.300 0.166 0.000 0.885 25 V CB 1.570 33.492 31.823 0.164 0.000 0.999 25 V HN 1.048 nan 8.190 nan 0.000 0.424 26 D N 3.403 123.861 120.400 0.097 0.000 2.428 26 D HA 0.526 5.166 4.640 -0.000 0.000 0.221 26 D C 0.789 177.140 176.300 0.085 0.000 1.123 26 D CA -0.031 54.000 54.000 0.051 0.000 0.869 26 D CB 1.893 42.728 40.800 0.058 0.000 1.032 26 D HN 0.614 nan 8.370 nan 0.000 0.506 27 A N 2.996 125.750 122.820 -0.110 0.000 2.119 27 A HA 0.056 4.376 4.320 -0.000 0.000 0.216 27 A C 0.969 178.637 177.584 0.141 0.000 1.152 27 A CA 0.835 52.785 52.037 -0.144 0.000 0.708 27 A CB -0.055 18.358 19.000 -0.979 0.000 0.805 27 A HN 0.534 nan 8.150 nan 0.000 0.460 28 T N -4.504 110.108 114.554 0.096 0.000 3.141 28 T HA 0.314 4.664 4.350 -0.000 0.000 0.377 28 T C 0.498 175.258 174.700 0.100 0.000 1.258 28 T CA -0.307 61.886 62.100 0.155 0.000 1.263 28 T CB -0.001 68.981 68.868 0.190 0.000 1.066 28 T HN 0.119 nan 8.240 nan 0.000 0.546 29 C N 2.160 121.512 119.300 0.086 0.000 2.436 29 C HA 0.315 4.775 4.460 -0.000 0.000 0.277 29 C C 2.542 177.558 174.990 0.043 0.000 1.241 29 C CA 1.938 60.988 59.018 0.053 0.000 1.721 29 C CB -1.342 26.414 27.740 0.026 0.000 2.043 29 C HN 1.323 nan 8.230 nan 0.000 0.472 30 G N 0.484 109.305 108.800 0.034 0.000 2.622 30 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.307 30 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.307 30 G C 0.661 175.569 174.900 0.013 0.000 1.226 30 G CA 0.759 45.871 45.100 0.021 0.000 0.997 30 G HN 0.452 nan 8.290 nan 0.000 0.551 31 N N 2.759 121.468 118.700 0.014 0.000 2.463 31 N HA 0.210 4.950 4.740 -0.000 0.000 0.181 31 N C 1.838 177.359 175.510 0.019 0.000 1.078 31 N CA 2.080 55.137 53.050 0.012 0.000 0.902 31 N CB 0.189 38.681 38.487 0.009 0.000 0.970 31 N HN 1.999 nan 8.380 nan 0.000 0.451 32 G N 0.689 109.507 108.800 0.031 0.000 2.144 32 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 32 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 32 G C 0.917 175.853 174.900 0.061 0.000 0.988 32 G CA 0.110 45.232 45.100 0.036 0.000 0.659 32 G HN 0.253 nan 8.290 nan 0.000 0.522 33 N N 0.861 119.606 118.700 0.075 0.000 2.058 33 N HA -0.087 4.653 4.740 -0.000 0.000 0.191 33 N C 1.440 177.051 175.510 0.169 0.000 1.037 33 N CA 1.672 54.788 53.050 0.110 0.000 0.848 33 N CB -0.221 38.325 38.487 0.099 0.000 1.021 33 N HN 0.391 nan 8.380 nan 0.000 0.422 34 D N 0.204 120.697 120.400 0.156 0.000 2.178 34 D HA -0.050 4.590 4.640 -0.000 0.000 0.202 34 D C 1.769 178.177 176.300 0.180 0.000 0.974 34 D CA 0.936 55.046 54.000 0.183 0.000 0.841 34 D CB -0.414 40.460 40.800 0.123 0.000 0.953 34 D HN 0.305 nan 8.370 nan 0.000 0.478 35 T N 0.394 115.012 114.554 0.107 0.000 2.737 35 T HA -0.080 4.270 4.350 -0.000 0.000 0.265 35 T C 2.090 176.820 174.700 0.050 0.000 1.038 35 T CA 1.407 63.541 62.100 0.057 0.000 1.144 35 T CB -0.305 68.576 68.868 0.022 0.000 0.866 35 T HN 0.173 nan 8.240 nan 0.000 0.434 36 A N 1.297 124.164 122.820 0.078 0.000 1.898 36 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 36 A C 2.023 179.670 177.584 0.105 0.000 1.181 36 A CA 1.277 53.358 52.037 0.073 0.000 0.620 36 A CB -0.990 18.059 19.000 0.082 0.000 0.819 36 A HN 0.459 nan 8.150 nan 0.000 0.442 37 F N 0.669 120.633 119.950 0.022 0.000 2.095 37 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 37 F C 1.852 177.646 175.800 -0.009 0.000 1.104 37 F CA 1.842 59.855 58.000 0.021 0.000 1.232 37 F CB -0.424 38.583 39.000 0.013 0.000 0.987 37 F HN 0.140 nan 8.300 nan 0.000 0.475 38 L N -0.017 121.085 121.223 -0.202 0.000 2.083 38 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 38 L C 2.814 179.561 176.870 -0.206 0.000 1.083 38 L CA 1.151 55.821 54.840 -0.284 0.000 0.752 38 L CB -1.125 40.885 42.059 -0.082 0.000 0.899 38 L HN 0.293 nan 8.230 nan 0.000 0.433 39 A N 0.007 122.757 122.820 -0.118 0.000 1.933 39 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 39 A C 2.516 180.042 177.584 -0.097 0.000 1.175 39 A CA 2.001 53.983 52.037 -0.092 0.000 0.628 39 A CB -0.686 18.279 19.000 -0.059 0.000 0.814 39 A HN 0.530 nan 8.150 nan 0.000 0.444 40 S N -0.213 115.424 115.700 -0.106 0.000 2.423 40 S HA -0.009 4.461 4.470 -0.000 0.000 0.231 40 S C 1.766 176.296 174.600 -0.116 0.000 1.014 40 S CA 1.283 59.432 58.200 -0.085 0.000 0.965 40 S CB -0.565 62.608 63.200 -0.046 0.000 0.785 40 S HN 0.451 nan 8.310 nan 0.000 0.495 41 L N 0.436 121.537 121.223 -0.202 0.000 2.313 41 L HA 0.182 4.522 4.340 -0.000 0.000 0.214 41 L C 2.454 179.257 176.870 -0.113 0.000 1.119 41 L CA 0.487 55.216 54.840 -0.186 0.000 0.809 41 L CB -0.211 41.663 42.059 -0.308 0.000 0.933 41 L HN 0.295 nan 8.230 nan 0.000 0.449 42 V N -0.673 119.178 119.914 -0.104 0.000 3.471 42 V HA 0.281 4.401 4.120 -0.000 0.000 0.258 42 V C 1.139 177.203 176.094 -0.050 0.000 1.192 42 V CA 0.809 63.069 62.300 -0.068 0.000 1.116 42 V CB -0.075 31.708 31.823 -0.067 0.000 0.792 42 V HN 0.631 nan 8.190 nan 0.000 0.459 43 G N 1.101 109.870 108.800 -0.052 0.000 2.741 43 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.222 43 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.222 43 G C 0.480 175.357 174.900 -0.038 0.000 1.364 43 G CA 0.277 45.354 45.100 -0.039 0.000 0.866 43 G HN 0.580 nan 8.290 nan 0.000 0.555 44 E N -0.675 119.507 120.200 -0.031 0.000 2.150 44 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 44 E C 1.551 178.132 176.600 -0.031 0.000 0.985 44 E CA 1.253 57.634 56.400 -0.031 0.000 0.814 44 E CB -0.090 29.596 29.700 -0.024 0.000 0.752 44 E HN 0.365 nan 8.360 nan 0.000 0.466 45 N N 1.063 119.748 118.700 -0.025 0.000 2.336 45 N HA 0.082 4.822 4.740 -0.000 0.000 0.189 45 N C 0.415 175.913 175.510 -0.021 0.000 1.113 45 N CA 0.678 53.716 53.050 -0.020 0.000 0.858 45 N CB 0.872 39.352 38.487 -0.011 0.000 0.970 45 N HN 0.217 nan 8.380 nan 0.000 0.471 46 G N 0.255 109.037 108.800 -0.030 0.000 2.522 46 G HA2 0.537 4.497 3.960 -0.000 0.000 0.304 46 G HA3 0.537 4.497 3.960 -0.000 0.000 0.304 46 G C -0.523 174.342 174.900 -0.058 0.000 1.210 46 G CA -0.255 44.827 45.100 -0.031 0.000 0.960 46 G HN 0.067 nan 8.290 nan 0.000 0.497 47 R N -1.195 119.269 120.500 -0.060 0.000 2.574 47 R HA 0.547 4.887 4.340 -0.000 0.000 0.288 47 R C -1.328 174.889 176.300 -0.138 0.000 1.004 47 R CA -0.433 55.580 56.100 -0.144 0.000 0.895 47 R CB 2.131 32.333 30.300 -0.164 0.000 1.191 47 R HN 0.362 nan 8.270 nan 0.000 0.444 48 V N 5.128 124.906 119.914 -0.227 0.000 2.409 48 V HA 0.504 4.624 4.120 -0.000 0.000 0.291 48 V C -0.771 175.143 176.094 -0.301 0.000 1.020 48 V CA -0.626 61.581 62.300 -0.155 0.000 0.848 48 V CB 1.295 33.055 31.823 -0.106 0.000 0.990 48 V HN 0.583 nan 8.190 nan 0.000 0.430 49 F N 2.750 122.673 119.950 -0.045 0.000 2.405 49 F HA 0.700 5.227 4.527 -0.000 0.000 0.355 49 F C 0.975 176.666 175.800 -0.181 0.000 1.121 49 F CA -0.171 57.748 58.000 -0.135 0.000 1.112 49 F CB 1.663 40.647 39.000 -0.027 0.000 1.126 49 F HN 0.570 nan 8.300 nan 0.000 0.481 50 G N 3.220 111.892 108.800 -0.214 0.000 2.416 50 G HA2 0.663 4.623 3.960 -0.000 0.000 0.329 50 G HA3 0.663 4.623 3.960 -0.000 0.000 0.329 50 G C -1.736 172.887 174.900 -0.462 0.000 1.173 50 G CA -0.412 44.577 45.100 -0.186 0.000 0.929 50 G HN 0.396 nan 8.290 nan 0.000 0.475 51 F N 0.692 120.628 119.950 -0.023 0.000 2.547 51 F HA 0.528 5.055 4.527 -0.000 0.000 0.316 51 F C -0.173 175.594 175.800 -0.055 0.000 1.121 51 F CA -0.716 57.251 58.000 -0.055 0.000 0.911 51 F CB 3.002 41.980 39.000 -0.036 0.000 1.179 51 F HN 0.289 nan 8.300 nan 0.000 0.443 52 D N 2.150 122.602 120.400 0.087 0.000 2.655 52 D HA 0.331 4.971 4.640 -0.000 0.000 0.229 52 D C 0.210 176.511 176.300 0.001 0.000 1.229 52 D CA -0.347 53.669 54.000 0.028 0.000 0.807 52 D CB 2.337 43.143 40.800 0.009 0.000 1.514 52 D HN 0.571 nan 8.370 nan 0.000 0.444 53 I N -1.366 119.189 120.570 -0.025 0.000 3.728 53 I HA 0.222 4.392 4.170 -0.000 0.000 0.307 53 I C 0.335 176.443 176.117 -0.016 0.000 1.276 53 I CA 0.054 61.339 61.300 -0.024 0.000 1.285 53 I CB 0.186 38.160 38.000 -0.044 0.000 1.038 53 I HN 0.018 nan 8.210 nan 0.000 0.445 54 Q N 1.740 121.531 119.800 -0.015 0.000 2.245 54 Q HA 0.209 4.549 4.340 -0.000 0.000 0.256 54 Q C -0.128 175.864 176.000 -0.013 0.000 0.942 54 Q CA -0.637 55.159 55.803 -0.012 0.000 0.896 54 Q CB 2.232 30.963 28.738 -0.011 0.000 1.272 54 Q HN 0.170 nan 8.270 nan 0.000 0.442 55 D N 1.456 121.849 120.400 -0.011 0.000 2.183 55 D HA -0.138 4.502 4.640 -0.000 0.000 0.203 55 D C 1.450 177.742 176.300 -0.013 0.000 0.969 55 D CA 1.160 55.152 54.000 -0.013 0.000 0.842 55 D CB 0.321 41.116 40.800 -0.010 0.000 0.957 55 D HN 0.477 nan 8.370 nan 0.000 0.484 56 K N 0.974 121.367 120.400 -0.011 0.000 2.057 56 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 56 K C 1.983 178.576 176.600 -0.011 0.000 1.049 56 K CA 1.263 57.543 56.287 -0.011 0.000 0.931 56 K CB 0.048 32.542 32.500 -0.010 0.000 0.714 56 K HN -0.024 nan 8.250 nan 0.000 0.440 57 A N 1.259 124.073 122.820 -0.011 0.000 1.929 57 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 57 A C 2.006 179.582 177.584 -0.014 0.000 1.176 57 A CA 0.953 52.985 52.037 -0.009 0.000 0.628 57 A CB -0.334 18.663 19.000 -0.005 0.000 0.816 57 A HN 0.271 nan 8.150 nan 0.000 0.444 58 I N -0.072 120.485 120.570 -0.020 0.000 2.315 58 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 58 I C 2.874 178.974 176.117 -0.029 0.000 1.117 58 I CA 1.435 62.717 61.300 -0.031 0.000 1.404 58 I CB -1.426 36.550 38.000 -0.039 0.000 1.071 58 I HN 0.366 nan 8.210 nan 0.000 0.419 59 A N 1.119 123.926 122.820 -0.022 0.000 1.898 59 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 59 A C 2.060 179.635 177.584 -0.016 0.000 1.181 59 A CA 1.569 53.595 52.037 -0.019 0.000 0.620 59 A CB -0.610 18.381 19.000 -0.015 0.000 0.819 59 A HN 0.373 nan 8.150 nan 0.000 0.442 60 N N -0.055 118.638 118.700 -0.013 0.000 2.166 60 N HA -0.095 4.645 4.740 -0.000 0.000 0.186 60 N C 1.674 177.179 175.510 -0.008 0.000 1.019 60 N CA 1.963 55.008 53.050 -0.009 0.000 0.856 60 N CB -0.777 37.707 38.487 -0.006 0.000 0.993 60 N HN 0.489 nan 8.380 nan 0.000 0.426 61 T N -0.086 114.461 114.554 -0.011 0.000 2.857 61 T HA -0.046 4.304 4.350 -0.000 0.000 0.266 61 T C 1.830 176.518 174.700 -0.020 0.000 1.048 61 T CA 1.436 63.528 62.100 -0.012 0.000 1.139 61 T CB -0.461 68.397 68.868 -0.017 0.000 0.874 61 T HN 0.299 nan 8.240 nan 0.000 0.455 62 T N 1.827 116.365 114.554 -0.026 0.000 2.746 62 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 62 T C 1.930 176.617 174.700 -0.021 0.000 1.039 62 T CA 1.083 63.166 62.100 -0.030 0.000 1.142 62 T CB -0.119 68.730 68.868 -0.032 0.000 0.866 62 T HN 0.381 nan 8.240 nan 0.000 0.444 63 K N 1.103 121.493 120.400 -0.016 0.000 2.026 63 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 63 K C 2.400 178.996 176.600 -0.007 0.000 1.048 63 K CA 1.102 57.382 56.287 -0.011 0.000 0.929 63 K CB -0.023 32.472 32.500 -0.008 0.000 0.713 63 K HN 0.032 nan 8.250 nan 0.000 0.439 64 K N 0.805 121.203 120.400 -0.004 0.000 2.001 64 K HA -0.169 4.151 4.320 -0.000 0.000 0.214 64 K C 2.212 178.812 176.600 0.000 0.000 1.050 64 K CA 1.648 57.937 56.287 0.003 0.000 0.934 64 K CB -0.445 32.061 32.500 0.010 0.000 0.718 64 K HN 0.231 nan 8.250 nan 0.000 0.443 65 L N 0.504 121.723 121.223 -0.007 0.000 2.141 65 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 65 L C 2.379 179.239 176.870 -0.016 0.000 1.094 65 L CA 1.131 55.963 54.840 -0.013 0.000 0.763 65 L CB -0.516 41.527 42.059 -0.026 0.000 0.908 65 L HN 0.184 nan 8.230 nan 0.000 0.437 66 T N -1.569 112.975 114.554 -0.017 0.000 2.857 66 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 66 T C 1.505 176.199 174.700 -0.011 0.000 1.048 66 T CA 1.127 63.217 62.100 -0.017 0.000 1.139 66 T CB -0.185 68.673 68.868 -0.017 0.000 0.874 66 T HN 0.221 nan 8.240 nan 0.000 0.455 67 D N 1.195 121.591 120.400 -0.007 0.000 2.178 67 D HA -0.007 4.633 4.640 -0.000 0.000 0.201 67 D C 1.534 177.833 176.300 -0.001 0.000 0.980 67 D CA 0.748 54.746 54.000 -0.003 0.000 0.842 67 D CB -0.101 40.700 40.800 -0.000 0.000 0.948 67 D HN 0.352 nan 8.370 nan 0.000 0.472 68 L N -0.052 121.171 121.223 -0.000 0.000 2.628 68 L HA 0.158 4.498 4.340 -0.000 0.000 0.229 68 L C 0.205 177.073 176.870 -0.003 0.000 1.137 68 L CA -0.177 54.664 54.840 0.003 0.000 0.909 68 L CB -0.169 41.896 42.059 0.010 0.000 1.137 68 L HN -0.102 nan 8.230 nan 0.000 0.470 69 N N 1.061 119.756 118.700 -0.008 0.000 2.740 69 N HA -0.193 4.547 4.740 -0.000 0.000 0.248 69 N C 0.353 175.851 175.510 -0.019 0.000 1.062 69 N CA 0.764 53.806 53.050 -0.013 0.000 0.704 69 N CB -1.096 37.384 38.487 -0.011 0.000 0.968 69 N HN 0.404 nan 8.380 nan 0.000 0.547 70 L N -0.913 120.296 121.223 -0.022 0.000 2.966 70 L HA 0.249 4.589 4.340 -0.000 0.000 0.262 70 L C 1.884 178.728 176.870 -0.044 0.000 1.165 70 L CA -0.244 54.577 54.840 -0.031 0.000 0.978 70 L CB 0.253 42.298 42.059 -0.024 0.000 1.337 70 L HN 0.085 nan 8.230 nan 0.000 0.563 71 I N 0.560 121.104 120.570 -0.043 0.000 2.614 71 I HA -0.216 3.954 4.170 -0.000 0.000 0.258 71 I C 1.907 177.984 176.117 -0.067 0.000 1.189 71 I CA 1.518 62.786 61.300 -0.054 0.000 1.462 71 I CB -0.114 37.859 38.000 -0.044 0.000 1.092 71 I HN 0.237 nan 8.210 nan 0.000 0.442 72 D N 1.248 121.613 120.400 -0.058 0.000 2.123 72 D HA -0.211 4.429 4.640 -0.000 0.000 0.196 72 D C 1.611 177.861 176.300 -0.083 0.000 0.992 72 D CA 1.287 55.250 54.000 -0.061 0.000 0.833 72 D CB -0.258 40.514 40.800 -0.048 0.000 0.954 72 D HN 0.539 nan 8.370 nan 0.000 0.455 73 R N 0.739 121.184 120.500 -0.091 0.000 2.388 73 R HA 0.181 4.521 4.340 -0.000 0.000 0.247 73 R C -0.090 176.110 176.300 -0.167 0.000 0.931 73 R CA 0.015 56.044 56.100 -0.117 0.000 1.082 73 R CB 0.249 30.493 30.300 -0.094 0.000 1.135 73 R HN -0.056 nan 8.270 nan 0.000 0.525 74 V N 1.530 121.344 119.914 -0.167 0.000 2.448 74 V HA 0.282 4.402 4.120 -0.000 0.000 0.295 74 V C -0.274 175.672 176.094 -0.246 0.000 1.025 74 V CA -0.629 61.546 62.300 -0.209 0.000 0.859 74 V CB 1.973 33.711 31.823 -0.142 0.000 0.988 74 V HN 0.106 nan 8.190 nan 0.000 0.431 75 T N 6.581 120.913 114.554 -0.371 0.000 2.781 75 T HA 0.552 4.902 4.350 -0.000 0.000 0.305 75 T C -0.223 174.311 174.700 -0.277 0.000 1.001 75 T CA -0.204 61.701 62.100 -0.324 0.000 0.950 75 T CB 0.313 68.920 68.868 -0.435 0.000 0.955 75 T HN 0.347 nan 8.240 nan 0.000 0.471 76 L N 4.595 125.688 121.223 -0.217 0.000 2.276 76 L HA 0.567 4.907 4.340 -0.000 0.000 0.286 76 L C -0.295 176.415 176.870 -0.267 0.000 1.061 76 L CA -0.687 54.013 54.840 -0.234 0.000 0.807 76 L CB 0.885 42.852 42.059 -0.153 0.000 1.177 76 L HN 0.523 nan 8.230 nan 0.000 0.429 77 I N 4.028 124.349 120.570 -0.415 0.000 2.436 77 I HA 0.229 4.399 4.170 -0.000 0.000 0.289 77 I C 0.151 176.109 176.117 -0.264 0.000 1.010 77 I CA -0.445 60.589 61.300 -0.444 0.000 1.098 77 I CB 1.855 39.325 38.000 -0.882 0.000 1.266 77 I HN 0.461 nan 8.210 nan 0.000 0.434 78 K N 5.376 125.690 120.400 -0.143 0.000 2.142 78 K HA 0.228 4.548 4.320 -0.000 0.000 0.250 78 K C -1.231 175.366 176.600 -0.005 0.000 1.148 78 K CA 0.163 56.418 56.287 -0.054 0.000 1.040 78 K CB -0.006 32.476 32.500 -0.031 0.000 1.569 78 K HN 0.538 nan 8.250 nan 0.000 0.361 79 D N 0.479 120.903 120.400 0.040 0.000 2.639 79 D HA 0.334 4.974 4.640 -0.000 0.000 0.271 79 D C -0.753 175.611 176.300 0.108 0.000 1.254 79 D CA -0.354 53.707 54.000 0.103 0.000 0.810 79 D CB 1.557 42.467 40.800 0.182 0.000 1.351 79 D HN 0.371 nan 8.370 nan 0.000 0.427 80 G N -0.475 108.345 108.800 0.033 0.000 2.483 80 G HA2 0.174 4.134 3.960 -0.000 0.000 0.248 80 G HA3 0.174 4.134 3.960 -0.000 0.000 0.248 80 G C 1.107 175.927 174.900 -0.134 0.000 1.248 80 G CA -0.066 44.973 45.100 -0.102 0.000 0.838 80 G HN 0.672 nan 8.290 nan 0.000 0.566 81 H N 0.164 119.143 119.070 -0.152 0.000 2.491 81 H HA -0.149 4.407 4.556 -0.000 0.000 0.290 81 H C 1.960 177.131 175.328 -0.261 0.000 1.050 81 H CA 1.020 56.823 56.048 -0.409 0.000 1.309 81 H CB 0.097 29.722 29.762 -0.228 0.000 1.392 81 H HN 0.625 nan 8.280 nan 0.000 0.554 82 Q N 1.724 121.633 119.800 0.182 0.000 2.364 82 Q HA -0.117 4.222 4.340 -0.000 0.000 0.209 82 Q C 0.252 176.255 176.000 0.005 0.000 0.977 82 Q CA 0.934 56.785 55.803 0.081 0.000 0.885 82 Q CB -0.300 28.486 28.738 0.080 0.000 0.941 82 Q HN 0.500 nan 8.270 nan 0.000 0.464 83 N N 0.859 119.554 118.700 -0.009 0.000 2.275 83 N HA 0.133 4.873 4.740 -0.000 0.000 0.236 83 N C 1.335 176.898 175.510 0.087 0.000 1.154 83 N CA 0.280 53.362 53.050 0.054 0.000 0.866 83 N CB 0.248 38.830 38.487 0.158 0.000 1.093 83 N HN 0.506 nan 8.380 nan 0.000 0.515 84 M N -0.282 119.240 119.600 -0.130 0.000 2.374 84 M HA -0.070 4.410 4.480 -0.000 0.000 0.264 84 M C 1.020 177.348 176.300 0.048 0.000 1.067 84 M CA 1.447 56.645 55.300 -0.171 0.000 1.103 84 M CB -0.248 32.047 32.600 -0.509 0.000 1.402 84 M HN -0.177 nan 8.290 nan 0.000 0.444 85 D N 1.149 121.548 120.400 -0.002 0.000 2.264 85 D HA -0.165 4.475 4.640 -0.000 0.000 0.208 85 D C 1.380 177.647 176.300 -0.054 0.000 0.966 85 D CA 1.193 55.180 54.000 -0.021 0.000 0.864 85 D CB -0.556 40.229 40.800 -0.024 0.000 0.933 85 D HN 0.533 nan 8.370 nan 0.000 0.499 86 K N -0.835 119.506 120.400 -0.099 0.000 2.288 86 K HA -0.068 4.252 4.320 -0.000 0.000 0.201 86 K C 0.957 177.282 176.600 -0.459 0.000 1.048 86 K CA 0.800 56.888 56.287 -0.331 0.000 0.956 86 K CB -0.028 32.150 32.500 -0.538 0.000 0.746 86 K HN 0.298 nan 8.250 nan 0.000 0.461 87 Y N -0.555 119.748 120.300 0.005 0.000 2.426 87 Y HA 0.308 4.858 4.550 -0.000 0.000 0.249 87 Y C 0.435 176.199 175.900 -0.226 0.000 1.103 87 Y CA -0.477 57.611 58.100 -0.021 0.000 1.256 87 Y CB 0.808 39.324 38.460 0.093 0.000 1.208 87 Y HN -0.175 nan 8.280 nan 0.000 0.519 88 I N 1.135 121.623 120.570 -0.136 0.000 2.498 88 I HA 0.237 4.407 4.170 -0.000 0.000 0.290 88 I C -0.386 175.668 176.117 -0.106 0.000 1.032 88 I CA -0.476 60.652 61.300 -0.287 0.000 1.073 88 I CB 1.954 39.704 38.000 -0.416 0.000 1.251 88 I HN 0.020 nan 8.210 nan 0.000 0.426 89 D N 2.424 122.791 120.400 -0.055 0.000 2.502 89 D HA 0.041 4.681 4.640 -0.000 0.000 0.232 89 D C 0.514 176.820 176.300 0.011 0.000 1.137 89 D CA 0.046 54.038 54.000 -0.014 0.000 0.827 89 D CB -0.108 40.691 40.800 -0.002 0.000 1.141 89 D HN 0.494 nan 8.370 nan 0.000 0.517 90 C N 0.686 120.002 119.300 0.026 0.000 2.443 90 C HA 0.771 5.231 4.460 -0.000 0.000 0.369 90 C C -2.335 172.684 174.990 0.049 0.000 1.241 90 C CA -1.678 57.370 59.018 0.049 0.000 2.413 90 C CB 0.943 28.733 27.740 0.082 0.000 2.451 90 C HN -0.030 nan 8.230 nan 0.000 0.595 91 P HA 0.313 nan 4.420 nan 0.000 0.271 91 P C -0.107 177.240 177.300 0.077 0.000 1.216 91 P CA 0.084 63.220 63.100 0.060 0.000 0.771 91 P CB 0.467 32.200 31.700 0.054 0.000 0.864 92 V N 0.866 120.830 119.914 0.083 0.000 2.630 92 V HA 0.486 4.606 4.120 -0.000 0.000 0.305 92 V C 1.143 177.296 176.094 0.099 0.000 1.046 92 V CA -0.557 61.803 62.300 0.100 0.000 0.934 92 V CB 2.000 33.886 31.823 0.106 0.000 1.003 92 V HN 0.252 nan 8.190 nan 0.000 0.451 93 K N 3.130 123.591 120.400 0.103 0.000 2.137 93 K HA 0.542 4.862 4.320 -0.000 0.000 0.202 93 K C 0.547 177.210 176.600 0.105 0.000 1.052 93 K CA 1.311 57.666 56.287 0.114 0.000 0.961 93 K CB 0.101 32.672 32.500 0.118 0.000 0.741 93 K HN 1.215 nan 8.250 nan 0.000 0.452 94 A N -0.331 122.541 122.820 0.088 0.000 2.549 94 A HA 0.650 4.970 4.320 -0.000 0.000 0.297 94 A C -1.622 175.996 177.584 0.057 0.000 1.061 94 A CA -0.760 51.315 52.037 0.064 0.000 0.690 94 A CB 1.984 21.025 19.000 0.069 0.000 1.287 94 A HN -0.096 nan 8.150 nan 0.000 0.402 95 V N 2.227 122.165 119.914 0.040 0.000 2.577 95 V HA 0.484 4.604 4.120 -0.000 0.000 0.303 95 V C -0.380 175.700 176.094 -0.023 0.000 1.042 95 V CA -0.216 62.080 62.300 -0.008 0.000 0.872 95 V CB 1.645 33.467 31.823 -0.003 0.000 0.998 95 V HN 0.917 nan 8.190 nan 0.000 0.423 96 M N 5.112 124.660 119.600 -0.086 0.000 2.129 96 M HA 0.572 5.052 4.480 -0.000 0.000 0.348 96 M C -1.371 174.826 176.300 -0.172 0.000 1.116 96 M CA -0.075 55.206 55.300 -0.033 0.000 1.022 96 M CB 1.300 33.919 32.600 0.032 0.000 1.599 96 M HN 0.474 nan 8.290 nan 0.000 0.449 97 F N 2.191 122.164 119.950 0.038 0.000 2.436 97 F HA 0.405 4.932 4.527 -0.000 0.000 0.340 97 F C 0.490 176.341 175.800 0.086 0.000 1.113 97 F CA -0.561 57.461 58.000 0.037 0.000 1.022 97 F CB 1.184 40.167 39.000 -0.029 0.000 1.128 97 F HN 0.497 nan 8.300 nan 0.000 0.466 98 N N 5.085 123.963 118.700 0.295 0.000 2.576 98 N HA 0.351 5.091 4.740 -0.000 0.000 0.269 98 N C -1.710 173.983 175.510 0.305 0.000 1.058 98 N CA -0.207 53.022 53.050 0.298 0.000 0.860 98 N CB 1.039 39.675 38.487 0.248 0.000 1.249 98 N HN 0.564 nan 8.380 nan 0.000 0.525 99 L N 2.498 123.925 121.223 0.340 0.000 2.282 99 L HA 0.595 4.935 4.340 -0.000 0.000 0.288 99 L C 1.119 178.186 176.870 0.328 0.000 1.033 99 L CA -0.412 54.596 54.840 0.280 0.000 0.807 99 L CB 1.251 43.430 42.059 0.200 0.000 1.209 99 L HN 0.685 nan 8.230 nan 0.000 0.423 112 R N 1.589 122.130 120.500 0.069 0.000 2.711 112 R HA 0.706 5.046 4.340 -0.000 0.000 0.284 112 R C -2.620 173.693 176.300 0.020 0.000 0.968 112 R CA -2.288 53.833 56.100 0.035 0.000 0.924 112 R CB 0.742 31.054 30.300 0.020 0.000 1.162 112 R HN 0.222 nan 8.270 nan 0.000 0.465 113 P HA -0.183 nan 4.420 nan 0.000 0.216 113 P C 0.216 177.467 177.300 -0.082 0.000 1.150 113 P CA 1.284 64.360 63.100 -0.040 0.000 0.837 113 P CB 0.247 31.929 31.700 -0.030 0.000 0.786 114 E N -0.751 119.411 120.200 -0.063 0.000 2.072 114 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 114 E C 1.985 178.530 176.600 -0.091 0.000 0.985 114 E CA 2.015 58.364 56.400 -0.086 0.000 0.801 114 E CB -1.559 28.109 29.700 -0.054 0.000 0.750 114 E HN 0.386 nan 8.360 nan 0.000 0.452 115 T N -2.325 112.211 114.554 -0.031 0.000 2.978 115 T HA -0.003 4.347 4.350 -0.000 0.000 0.262 115 T C 1.967 176.690 174.700 0.039 0.000 1.063 115 T CA 1.151 63.264 62.100 0.022 0.000 1.140 115 T CB -0.508 68.404 68.868 0.073 0.000 0.886 115 T HN -0.001 nan 8.240 nan 0.000 0.470 116 T N 2.403 116.952 114.554 -0.008 0.000 2.708 116 T HA 0.105 4.455 4.350 -0.000 0.000 0.266 116 T C 1.891 176.399 174.700 -0.319 0.000 1.037 116 T CA 1.219 63.225 62.100 -0.157 0.000 1.146 116 T CB -0.452 68.333 68.868 -0.138 0.000 0.865 116 T HN 0.343 nan 8.240 nan 0.000 0.435 117 I N 0.918 121.285 120.570 -0.339 0.000 2.226 117 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 117 I C 2.909 178.710 176.117 -0.527 0.000 1.100 117 I CA 1.333 62.273 61.300 -0.599 0.000 1.374 117 I CB -0.380 37.168 38.000 -0.753 0.000 1.057 117 I HN 0.296 nan 8.210 nan 0.000 0.413 118 Q N 0.388 120.002 119.800 -0.311 0.000 2.030 118 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 118 Q C 2.478 178.404 176.000 -0.122 0.000 0.986 118 Q CA 2.059 57.751 55.803 -0.185 0.000 0.843 118 Q CB -0.321 28.360 28.738 -0.096 0.000 0.904 118 Q HN 0.611 nan 8.270 nan 0.000 0.420 119 A N 0.676 123.443 122.820 -0.089 0.000 1.940 119 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 119 A C 2.066 179.659 177.584 0.014 0.000 1.176 119 A CA 1.161 53.194 52.037 -0.007 0.000 0.631 119 A CB -0.686 18.315 19.000 0.002 0.000 0.814 119 A HN 0.309 nan 8.150 nan 0.000 0.446 120 L N -0.444 120.665 121.223 -0.190 0.000 2.083 120 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 120 L C 2.859 179.709 176.870 -0.033 0.000 1.083 120 L CA 1.444 56.176 54.840 -0.181 0.000 0.752 120 L CB -0.392 41.512 42.059 -0.258 0.000 0.899 120 L HN 0.333 nan 8.230 nan 0.000 0.433 121 S N -0.459 115.225 115.700 -0.026 0.000 2.368 121 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 121 S C 1.957 176.564 174.600 0.011 0.000 1.030 121 S CA 1.012 59.227 58.200 0.024 0.000 0.999 121 S CB -0.102 63.102 63.200 0.008 0.000 0.844 121 S HN 0.289 nan 8.310 nan 0.000 0.459 122 K N 1.954 122.356 120.400 0.002 0.000 2.057 122 K HA 0.110 4.430 4.320 -0.000 0.000 0.207 122 K C 2.321 178.942 176.600 0.036 0.000 1.049 122 K CA 1.266 57.561 56.287 0.012 0.000 0.931 122 K CB -0.900 31.596 32.500 -0.008 0.000 0.714 122 K HN 0.370 nan 8.250 nan 0.000 0.440 123 A N 1.238 124.096 122.820 0.062 0.000 1.902 123 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 123 A C 2.304 179.943 177.584 0.092 0.000 1.181 123 A CA 1.521 53.615 52.037 0.096 0.000 0.623 123 A CB -0.417 18.708 19.000 0.209 0.000 0.818 123 A HN 0.197 nan 8.150 nan 0.000 0.443 124 M N -0.955 118.670 119.600 0.041 0.000 2.159 124 M HA -0.168 4.312 4.480 -0.000 0.000 0.263 124 M C 2.073 178.504 176.300 0.220 0.000 1.063 124 M CA 1.551 56.872 55.300 0.035 0.000 1.110 124 M CB -0.339 32.039 32.600 -0.370 0.000 1.374 124 M HN 0.513 nan 8.290 nan 0.000 0.411 125 E N 0.264 120.544 120.200 0.133 0.000 2.072 125 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 125 E C 1.926 178.592 176.600 0.110 0.000 0.985 125 E CA 1.058 57.535 56.400 0.129 0.000 0.801 125 E CB -0.077 29.668 29.700 0.075 0.000 0.750 125 E HN 0.486 nan 8.360 nan 0.000 0.452 126 L N 0.978 122.254 121.223 0.088 0.000 2.291 126 L HA -0.008 4.332 4.340 -0.000 0.000 0.214 126 L C 0.998 177.921 176.870 0.088 0.000 1.120 126 L CA -0.032 54.850 54.840 0.069 0.000 0.799 126 L CB -0.027 42.059 42.059 0.045 0.000 0.925 126 L HN 0.102 nan 8.230 nan 0.000 0.446 127 L N 0.390 121.687 121.223 0.123 0.000 2.490 127 L HA 0.004 4.344 4.340 -0.000 0.000 0.274 127 L C 0.310 177.239 176.870 0.097 0.000 1.201 127 L CA 0.018 54.934 54.840 0.126 0.000 0.869 127 L CB 1.106 43.275 42.059 0.183 0.000 1.123 127 L HN -0.146 nan 8.230 nan 0.000 0.484 128 V N 3.450 123.414 119.914 0.083 0.000 2.881 128 V HA 0.087 4.207 4.120 -0.000 0.000 0.303 128 V C 0.595 176.720 176.094 0.052 0.000 1.070 128 V CA -0.536 61.801 62.300 0.062 0.000 1.074 128 V CB 1.765 33.628 31.823 0.067 0.000 1.012 128 V HN 0.942 nan 8.190 nan 0.000 0.482 129 T N 2.815 117.381 114.554 0.019 0.000 2.908 129 T HA 0.408 4.758 4.350 -0.000 0.000 0.301 129 T C 1.074 175.805 174.700 0.053 0.000 1.019 129 T CA 0.251 62.351 62.100 -0.001 0.000 1.152 129 T CB 0.520 69.373 68.868 -0.026 0.000 0.966 129 T HN 2.120 nan 8.240 nan 0.000 0.540 130 G N 1.902 110.753 108.800 0.084 0.000 2.141 130 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.242 130 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.242 130 G C 0.351 175.428 174.900 0.296 0.000 0.982 130 G CA -0.202 45.010 45.100 0.186 0.000 0.662 130 G HN 1.277 nan 8.290 nan 0.000 0.527 131 G N -0.823 108.087 108.800 0.183 0.000 2.477 131 G HA2 0.700 4.660 3.960 -0.000 0.000 0.304 131 G HA3 0.700 4.660 3.960 -0.000 0.000 0.304 131 G C -0.530 174.367 174.900 -0.004 0.000 1.175 131 G CA -0.367 44.822 45.100 0.147 0.000 0.907 131 G HN 0.946 nan 8.290 nan 0.000 0.509 132 I N -0.187 120.305 120.570 -0.131 0.000 2.545 132 I HA 0.555 4.725 4.170 -0.000 0.000 0.292 132 I C -0.818 175.232 176.117 -0.111 0.000 1.040 132 I CA -1.021 60.094 61.300 -0.308 0.000 1.068 132 I CB 1.912 39.409 38.000 -0.840 0.000 1.251 132 I HN 0.324 nan 8.210 nan 0.000 0.424 133 I N 6.047 126.572 120.570 -0.075 0.000 2.378 133 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 133 I C -0.255 175.846 176.117 -0.027 0.000 0.992 133 I CA -0.459 60.850 61.300 0.016 0.000 1.154 133 I CB 1.913 39.963 38.000 0.083 0.000 1.315 133 I HN 0.567 nan 8.210 nan 0.000 0.448 134 T N 3.210 117.783 114.554 0.032 0.000 2.824 134 T HA 0.716 5.066 4.350 -0.000 0.000 0.280 134 T C -0.547 174.224 174.700 0.117 0.000 0.995 134 T CA -0.717 61.393 62.100 0.016 0.000 1.009 134 T CB 1.624 70.512 68.868 0.032 0.000 0.955 134 T HN 0.220 nan 8.240 nan 0.000 0.452 135 V N 3.570 123.519 119.914 0.058 0.000 2.380 135 V HA 0.371 4.491 4.120 -0.000 0.000 0.286 135 V C -0.164 175.959 176.094 0.049 0.000 1.015 135 V CA -0.956 61.396 62.300 0.086 0.000 0.834 135 V CB 1.513 33.319 31.823 -0.029 0.000 1.009 135 V HN 0.901 nan 8.190 nan 0.000 0.428 136 V N 6.510 126.480 119.914 0.093 0.000 2.368 136 V HA 0.410 4.530 4.120 -0.000 0.000 0.266 136 V C 0.107 176.209 176.094 0.013 0.000 1.045 136 V CA -0.139 62.172 62.300 0.019 0.000 0.899 136 V CB 1.135 32.980 31.823 0.038 0.000 1.006 136 V HN 0.685 nan 8.190 nan 0.000 0.470 137 I N 5.875 126.417 120.570 -0.047 0.000 2.307 137 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 137 I C -0.757 175.370 176.117 0.017 0.000 1.021 137 I CA -0.415 60.909 61.300 0.040 0.000 1.224 137 I CB 0.674 38.696 38.000 0.036 0.000 1.376 137 I HN 0.493 nan 8.210 nan 0.000 0.470 138 Y N 7.197 127.585 120.300 0.146 0.000 2.425 138 Y HA 0.333 4.883 4.550 -0.000 0.000 0.347 138 Y C 0.029 176.006 175.900 0.127 0.000 0.976 138 Y CA -0.543 57.625 58.100 0.112 0.000 1.190 138 Y CB 0.361 38.849 38.460 0.047 0.000 1.136 138 Y HN 0.475 nan 8.280 nan 0.000 0.517 139 Y N 0.622 120.963 120.300 0.068 0.000 2.659 139 Y HA 0.917 5.467 4.550 0.000 0.000 0.333 139 Y C 0.338 176.152 175.900 -0.143 0.000 1.064 139 Y CA -1.673 56.407 58.100 -0.034 0.000 1.141 139 Y CB 0.844 39.312 38.460 0.014 0.000 1.316 139 Y HN 0.798 nan 8.280 nan 0.000 0.509 140 G N 0.000 108.524 108.800 -0.461 0.000 2.860 140 G HA2 0.322 4.282 3.960 -0.000 0.000 0.553 140 G HA3 0.322 4.282 3.960 -0.000 0.000 0.553 140 G C 0.484 175.121 174.900 -0.437 0.000 1.439 140 G CA 0.590 45.218 45.100 -0.787 0.000 0.879 140 G HN 2.648 nan 8.290 nan 0.000 0.545 141 G N -0.336 108.275 108.800 -0.315 0.000 2.620 141 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.315 141 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.315 141 G C 1.056 175.870 174.900 -0.144 0.000 1.179 141 G CA 1.353 46.358 45.100 -0.158 0.000 0.971 141 G HN 1.449 nan 8.290 nan 0.000 0.544 142 D N 0.729 121.063 120.400 -0.110 0.000 2.213 142 D HA -0.011 4.628 4.640 -0.000 0.000 0.205 142 D C 2.755 179.005 176.300 -0.085 0.000 0.961 142 D CA 2.238 56.191 54.000 -0.078 0.000 0.853 142 D CB -0.481 40.286 40.800 -0.055 0.000 0.967 142 D HN 0.682 nan 8.370 nan 0.000 0.496 143 T N -1.702 112.789 114.554 -0.104 0.000 2.995 143 T HA 0.257 4.607 4.350 -0.000 0.000 0.269 143 T C 1.348 175.977 174.700 -0.119 0.000 1.091 143 T CA 0.771 62.823 62.100 -0.079 0.000 1.128 143 T CB 0.117 68.964 68.868 -0.036 0.000 0.891 143 T HN 0.301 nan 8.240 nan 0.000 0.492 144 G N 1.170 109.815 108.800 -0.258 0.000 2.642 144 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.231 144 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.231 144 G C -0.101 174.504 174.900 -0.492 0.000 1.338 144 G CA -0.126 44.758 45.100 -0.360 0.000 0.883 144 G HN 0.355 nan 8.290 nan 0.000 0.570 145 F N 0.365 120.376 119.950 0.100 0.000 2.746 145 F HA 0.335 4.862 4.527 -0.000 0.000 0.320 145 F C 2.060 177.892 175.800 0.054 0.000 1.097 145 F CA 0.697 58.761 58.000 0.107 0.000 1.195 145 F CB 0.512 39.569 39.000 0.095 0.000 1.056 145 F HN 0.649 nan 8.300 nan 0.000 0.562 146 E N 1.512 121.810 120.200 0.163 0.000 2.038 146 E HA -0.275 4.075 4.350 -0.000 0.000 0.195 146 E C 2.005 178.645 176.600 0.067 0.000 1.000 146 E CA 1.868 58.328 56.400 0.100 0.000 0.803 146 E CB 0.029 29.767 29.700 0.064 0.000 0.750 146 E HN 0.582 nan 8.360 nan 0.000 0.448 147 E N 0.693 120.928 120.200 0.058 0.000 2.028 147 E HA -0.231 4.119 4.350 -0.000 0.000 0.191 147 E C 2.236 178.853 176.600 0.028 0.000 0.988 147 E CA 1.308 57.730 56.400 0.035 0.000 0.799 147 E CB -0.089 29.635 29.700 0.041 0.000 0.755 147 E HN 0.093 nan 8.360 nan 0.000 0.447 148 K N 0.550 120.978 120.400 0.046 0.000 2.034 148 K HA -0.279 4.041 4.320 -0.000 0.000 0.214 148 K C 2.062 178.653 176.600 -0.016 0.000 1.051 148 K CA 2.132 58.416 56.287 -0.006 0.000 0.931 148 K CB -0.131 32.337 32.500 -0.055 0.000 0.715 148 K HN 0.185 nan 8.250 nan 0.000 0.446 149 E N 0.012 120.226 120.200 0.025 0.000 2.058 149 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 149 E C 2.124 178.728 176.600 0.007 0.000 0.997 149 E CA 1.234 57.641 56.400 0.011 0.000 0.801 149 E CB 0.083 29.806 29.700 0.038 0.000 0.746 149 E HN 0.234 nan 8.360 nan 0.000 0.450 150 K N 0.433 120.843 120.400 0.016 0.000 2.103 150 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 150 K C 2.241 178.861 176.600 0.032 0.000 1.052 150 K CA 0.549 56.846 56.287 0.016 0.000 0.945 150 K CB -0.460 32.041 32.500 0.001 0.000 0.722 150 K HN 0.053 nan 8.250 nan 0.000 0.443 151 V N 2.102 122.022 119.914 0.010 0.000 2.295 151 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 151 V C 2.465 178.584 176.094 0.042 0.000 1.049 151 V CA 1.433 63.748 62.300 0.024 0.000 1.024 151 V CB -0.445 31.354 31.823 -0.040 0.000 0.648 151 V HN 0.183 nan 8.190 nan 0.000 0.447 152 L N -0.229 120.985 121.223 -0.015 0.000 2.046 152 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 152 L C 2.592 179.440 176.870 -0.037 0.000 1.077 152 L CA 2.012 56.824 54.840 -0.047 0.000 0.747 152 L CB -0.600 41.416 42.059 -0.072 0.000 0.896 152 L HN 0.441 nan 8.230 nan 0.000 0.432 153 E N 0.093 120.291 120.200 -0.004 0.000 2.110 153 E HA -0.273 4.077 4.350 -0.000 0.000 0.193 153 E C 2.132 178.748 176.600 0.026 0.000 0.988 153 E CA 1.286 57.688 56.400 0.003 0.000 0.804 153 E CB -0.080 29.631 29.700 0.019 0.000 0.745 153 E HN 0.385 nan 8.360 nan 0.000 0.458 154 F N 1.186 121.087 119.950 -0.082 0.000 2.113 154 F HA -0.118 4.409 4.527 -0.000 0.000 0.297 154 F C 1.814 177.550 175.800 -0.107 0.000 1.103 154 F CA 1.330 59.274 58.000 -0.093 0.000 1.248 154 F CB -0.304 38.631 39.000 -0.109 0.000 0.999 154 F HN -0.020 nan 8.300 nan 0.000 0.475 155 L N 0.187 121.197 121.223 -0.356 0.000 2.201 155 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 155 L C 2.310 178.987 176.870 -0.321 0.000 1.105 155 L CA 1.115 55.682 54.840 -0.454 0.000 0.775 155 L CB -0.696 41.214 42.059 -0.249 0.000 0.913 155 L HN 0.094 nan 8.230 nan 0.000 0.440 156 K N 0.151 120.424 120.400 -0.211 0.000 2.211 156 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 156 K C 1.935 178.439 176.600 -0.159 0.000 1.047 156 K CA 1.224 57.421 56.287 -0.150 0.000 0.935 156 K CB -0.288 32.153 32.500 -0.098 0.000 0.728 156 K HN 0.402 nan 8.250 nan 0.000 0.452 157 G N 0.472 109.141 108.800 -0.219 0.000 2.880 157 G HA2 0.031 3.990 3.960 -0.000 0.000 0.209 157 G HA3 0.031 3.990 3.960 -0.000 0.000 0.209 157 G C 0.324 175.096 174.900 -0.213 0.000 1.157 157 G CA -0.274 44.715 45.100 -0.185 0.000 0.779 157 G HN -0.015 nan 8.290 nan 0.000 0.539 158 V N 1.679 121.412 119.914 -0.303 0.000 2.585 158 V HA 0.039 4.159 4.120 -0.000 0.000 0.296 158 V C 0.280 176.328 176.094 -0.077 0.000 1.035 158 V CA -0.748 61.398 62.300 -0.257 0.000 1.084 158 V CB 1.270 32.866 31.823 -0.379 0.000 0.953 158 V HN 0.223 nan 8.190 nan 0.000 0.483 159 D N 4.068 124.477 120.400 0.015 0.000 2.434 159 D HA -0.007 4.633 4.640 -0.000 0.000 0.252 159 D C 1.297 177.644 176.300 0.079 0.000 1.185 159 D CA 0.182 54.213 54.000 0.050 0.000 0.886 159 D CB 1.017 41.861 40.800 0.072 0.000 1.148 159 D HN 0.733 nan 8.370 nan 0.000 0.483 160 Q N 3.418 123.236 119.800 0.030 0.000 2.369 160 Q HA -0.094 4.246 4.340 -0.000 0.000 0.206 160 Q C 0.921 176.927 176.000 0.011 0.000 0.963 160 Q CA 0.627 56.445 55.803 0.025 0.000 0.894 160 Q CB 0.117 28.856 28.738 0.002 0.000 0.965 160 Q HN 0.316 nan 8.270 nan 0.000 0.475 161 K N 0.531 120.931 120.400 0.000 0.000 2.288 161 K HA -0.004 4.316 4.320 -0.000 0.000 0.201 161 K C 1.499 178.059 176.600 -0.067 0.000 1.048 161 K CA 0.709 56.981 56.287 -0.024 0.000 0.956 161 K CB 0.261 32.749 32.500 -0.020 0.000 0.746 161 K HN 0.223 nan 8.250 nan 0.000 0.461 162 K N -0.480 119.873 120.400 -0.078 0.000 2.350 162 K HA 0.190 4.510 4.320 -0.000 0.000 0.196 162 K C 0.410 176.668 176.600 -0.570 0.000 1.084 162 K CA 0.441 56.552 56.287 -0.294 0.000 0.967 162 K CB 0.496 32.861 32.500 -0.226 0.000 0.950 162 K HN -0.035 nan 8.250 nan 0.000 0.512 163 F N 0.492 120.421 119.950 -0.034 0.000 2.578 163 F HA 0.447 4.974 4.527 -0.000 0.000 0.311 163 F C -0.055 175.717 175.800 -0.046 0.000 1.094 163 F CA -0.988 56.987 58.000 -0.041 0.000 0.923 163 F CB 1.599 40.561 39.000 -0.063 0.000 1.230 163 F HN -0.302 nan 8.300 nan 0.000 0.450 164 I N 3.691 124.345 120.570 0.140 0.000 2.325 164 I HA 0.348 4.518 4.170 -0.000 0.000 0.291 164 I C -0.832 175.309 176.117 0.040 0.000 1.019 164 I CA -0.734 60.607 61.300 0.067 0.000 1.302 164 I CB 1.073 39.105 38.000 0.052 0.000 1.401 164 I HN 0.206 nan 8.210 nan 0.000 0.485 165 V N 6.948 126.858 119.914 -0.006 0.000 2.334 165 V HA 0.286 4.406 4.120 -0.000 0.000 0.281 165 V C -0.065 175.988 176.094 -0.069 0.000 1.016 165 V CA -0.537 61.727 62.300 -0.060 0.000 0.832 165 V CB 1.270 33.032 31.823 -0.102 0.000 0.999 165 V HN 0.713 nan 8.190 nan 0.000 0.439 166 Q N 4.891 124.638 119.800 -0.087 0.000 2.316 166 Q HA 0.566 4.906 4.340 -0.000 0.000 0.264 166 Q C -0.622 175.312 176.000 -0.110 0.000 0.987 166 Q CA -0.788 54.964 55.803 -0.085 0.000 0.852 166 Q CB 2.012 30.704 28.738 -0.077 0.000 1.287 166 Q HN 0.743 nan 8.270 nan 0.000 0.448 167 R N 2.249 122.692 120.500 -0.096 0.000 2.445 167 R HA 0.476 4.816 4.340 -0.000 0.000 0.308 167 R C -1.338 174.897 176.300 -0.109 0.000 0.961 167 R CA -0.179 55.858 56.100 -0.105 0.000 0.862 167 R CB 1.665 31.904 30.300 -0.100 0.000 1.144 167 R HN 0.555 nan 8.270 nan 0.000 0.447 168 T N 3.063 117.541 114.554 -0.126 0.000 2.807 168 T HA 0.289 4.639 4.350 -0.000 0.000 0.279 168 T C -1.386 173.163 174.700 -0.252 0.000 0.993 168 T CA -0.549 61.442 62.100 -0.182 0.000 0.970 168 T CB 1.377 70.160 68.868 -0.142 0.000 0.950 168 T HN 0.489 nan 8.240 nan 0.000 0.441 169 D N 1.448 121.631 120.400 -0.363 0.000 2.990 169 D HA 0.354 4.994 4.640 -0.000 0.000 0.227 169 D C -1.403 174.655 176.300 -0.404 0.000 1.249 169 D CA -0.714 53.122 54.000 -0.274 0.000 0.891 169 D CB 1.042 41.770 40.800 -0.121 0.000 1.647 169 D HN 0.300 nan 8.370 nan 0.000 0.530 170 F N 4.042 124.018 119.950 0.042 0.000 2.351 170 F HA 0.263 4.790 4.527 -0.000 0.000 0.362 170 F C 1.818 177.644 175.800 0.044 0.000 1.131 170 F CA -0.678 57.345 58.000 0.039 0.000 1.187 170 F CB 0.300 39.323 39.000 0.037 0.000 1.434 170 F HN 0.379 nan 8.300 nan 0.000 0.553 171 I N -0.468 120.182 120.570 0.134 0.000 3.251 171 I HA -0.059 4.111 4.170 -0.000 0.000 0.277 171 I C 1.503 177.677 176.117 0.095 0.000 1.268 171 I CA 0.686 62.041 61.300 0.093 0.000 1.449 171 I CB -0.157 37.867 38.000 0.040 0.000 1.083 171 I HN 0.446 nan 8.210 nan 0.000 0.464 172 N N 0.824 119.592 118.700 0.112 0.000 2.236 172 N HA 0.041 4.781 4.740 -0.000 0.000 0.196 172 N C 0.151 175.709 175.510 0.080 0.000 1.114 172 N CA -0.115 52.986 53.050 0.084 0.000 0.859 172 N CB 0.008 38.538 38.487 0.072 0.000 0.982 172 N HN 0.554 nan 8.380 nan 0.000 0.493 173 Q N 0.408 120.270 119.800 0.104 0.000 2.235 173 Q HA 0.646 4.986 4.340 -0.000 0.000 0.250 173 Q C -0.467 175.577 176.000 0.072 0.000 0.909 173 Q CA -0.706 55.142 55.803 0.075 0.000 0.910 173 Q CB 1.897 30.679 28.738 0.073 0.000 1.223 173 Q HN 0.332 nan 8.270 nan 0.000 0.432 174 A N 2.209 125.057 122.820 0.045 0.000 2.247 174 A HA 0.425 4.745 4.320 -0.000 0.000 0.313 174 A C 0.166 177.764 177.584 0.023 0.000 1.109 174 A CA -0.297 51.765 52.037 0.042 0.000 0.890 174 A CB 0.403 19.422 19.000 0.031 0.000 1.239 174 A HN 0.907 nan 8.150 nan 0.000 0.506 175 N N -2.036 116.674 118.700 0.016 0.000 2.746 175 N HA -0.175 4.565 4.740 -0.000 0.000 0.250 175 N C -0.243 175.220 175.510 -0.078 0.000 1.055 175 N CA 0.791 53.829 53.050 -0.020 0.000 0.699 175 N CB -2.214 36.261 38.487 -0.020 0.000 0.919 175 N HN 1.314 nan 8.380 nan 0.000 0.548 176 C N -1.672 117.567 119.300 -0.101 0.000 3.004 176 C HA -0.143 4.317 4.460 -0.000 0.000 0.267 176 C C -1.792 173.046 174.990 -0.254 0.000 1.211 176 C CA -0.230 58.570 59.018 -0.364 0.000 2.485 176 C CB -1.962 25.288 27.740 -0.815 0.000 1.539 176 C HN 0.500 nan 8.230 nan 0.000 0.462 177 P HA 0.283 nan 4.420 nan 0.000 0.271 177 P C -2.083 175.327 177.300 0.182 0.000 1.220 177 P CA -0.825 62.322 63.100 0.077 0.000 0.768 177 P CB 0.158 31.951 31.700 0.155 0.000 0.848 178 P HA 0.115 nan 4.420 nan 0.000 0.265 178 P C 0.052 177.438 177.300 0.143 0.000 1.187 178 P CA 0.617 63.734 63.100 0.029 0.000 0.766 178 P CB 0.317 31.837 31.700 -0.299 0.000 0.820 179 I N 2.944 123.586 120.570 0.119 0.000 2.428 179 I HA 0.272 4.442 4.170 -0.000 0.000 0.296 179 I C 0.069 176.183 176.117 -0.004 0.000 0.985 179 I CA -0.882 60.449 61.300 0.051 0.000 1.260 179 I CB 1.223 39.207 38.000 -0.028 0.000 1.389 179 I HN 0.177 nan 8.210 nan 0.000 0.484 180 L N 8.031 129.246 121.223 -0.014 0.000 2.296 180 L HA 0.569 4.909 4.340 -0.000 0.000 0.286 180 L C -0.875 175.943 176.870 -0.086 0.000 1.023 180 L CA -0.290 54.530 54.840 -0.032 0.000 0.812 180 L CB 1.540 43.603 42.059 0.008 0.000 1.223 180 L HN 0.269 nan 8.230 nan 0.000 0.421 181 V N 4.540 124.395 119.914 -0.098 0.000 2.448 181 V HA 0.438 4.558 4.120 -0.000 0.000 0.295 181 V C -0.544 175.449 176.094 -0.169 0.000 1.025 181 V CA -0.494 61.729 62.300 -0.129 0.000 0.859 181 V CB 1.467 33.221 31.823 -0.115 0.000 0.988 181 V HN 0.890 nan 8.190 nan 0.000 0.431 182 C N 6.425 125.592 119.300 -0.222 0.000 2.319 182 C HA 0.642 5.102 4.460 -0.000 0.000 0.323 182 C C 0.070 174.950 174.990 -0.183 0.000 1.277 182 C CA -0.727 58.122 59.018 -0.281 0.000 1.517 182 C CB 0.064 27.498 27.740 -0.510 0.000 2.206 182 C HN 0.716 nan 8.230 nan 0.000 0.486 183 I N 3.059 123.544 120.570 -0.142 0.000 2.339 183 I HA 0.408 4.578 4.170 -0.000 0.000 0.290 183 I C 0.074 176.179 176.117 -0.021 0.000 0.994 183 I CA 0.046 61.307 61.300 -0.065 0.000 1.191 183 I CB 0.968 38.918 38.000 -0.084 0.000 1.343 183 I HN 0.634 nan 8.210 nan 0.000 0.458 184 E N 6.840 127.072 120.200 0.054 0.000 2.199 184 E HA 0.260 4.610 4.350 -0.000 0.000 0.265 184 E C -0.944 175.746 176.600 0.151 0.000 0.882 184 E CA -0.920 55.520 56.400 0.066 0.000 0.759 184 E CB 1.719 31.447 29.700 0.048 0.000 1.148 184 E HN 0.437 nan 8.360 nan 0.000 0.412 185 K N 5.124 125.590 120.400 0.110 0.000 2.339 185 K HA 0.149 4.469 4.320 -0.000 0.000 0.286 185 K C 0.851 177.360 176.600 -0.151 0.000 1.050 185 K CA 0.052 56.225 56.287 -0.189 0.000 0.956 185 K CB 0.412 32.814 32.500 -0.164 0.000 0.990 185 K HN 0.639 nan 8.250 nan 0.000 0.475 186 I N -0.583 119.842 120.570 -0.243 0.000 4.323 186 I HA 0.254 4.424 4.170 -0.000 0.000 0.328 186 I C 0.192 176.226 176.117 -0.138 0.000 1.310 186 I CA -0.520 60.706 61.300 -0.122 0.000 1.186 186 I CB 1.077 39.038 38.000 -0.066 0.000 1.130 186 I HN 0.300 nan 8.210 nan 0.000 0.411 187 S N 0.690 116.254 115.700 -0.227 0.000 2.556 187 S HA 0.396 4.866 4.470 -0.000 0.000 0.271 187 S C -1.177 173.291 174.600 -0.221 0.000 1.135 187 S CA -0.578 57.519 58.200 -0.171 0.000 0.858 187 S CB 1.792 64.915 63.200 -0.128 0.000 1.114 187 S HN 0.167 nan 8.310 nan 0.000 0.468 188 E N 1.612 121.734 120.200 -0.130 0.000 2.259 188 E HA 0.387 4.737 4.350 -0.000 0.000 0.281 188 E C 0.658 177.218 176.600 -0.067 0.000 1.027 188 E CA -0.149 56.191 56.400 -0.099 0.000 0.838 188 E CB 1.271 30.942 29.700 -0.048 0.000 1.066 188 E HN 0.737 nan 8.360 nan 0.000 0.401 189 G N 0.000 108.778 108.800 -0.036 0.000 5.446 189 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 189 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 189 G CA 0.000 45.106 45.100 0.010 0.000 0.502 189 G HN 0.000 nan 8.290 nan 0.000 0.925